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 1ku9_1_B DATA FIRST_RESID 1002 DATA SEQUENCE IIXEEAKKLI IELFSELAKI HGLNKSVGAV YAILYLSDKP LTISDIXEEL DATA SEQUENCE KISKGNVSXS LKKLEELGFV RKVWIKGERK NYYEAVDGFS SIKDIAKRKH DATA SEQUENCE DLIAKTYEDL KKLEEKCNEE EKEFIKQKIK GIERXKKISE KILEALNDLD 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1002 I C 0.000 176.122 176.117 0.009 0.000 1.063 1002 I CA 0.000 61.305 61.300 0.008 0.000 1.566 1002 I CB 0.000 38.004 38.000 0.006 0.000 1.214 1006 E N 0.916 121.126 120.200 0.017 0.000 2.046 1006 E HA 0.166 4.516 4.350 0.001 0.000 0.190 1006 E C 1.832 178.444 176.600 0.020 0.000 0.982 1006 E CA 1.939 58.348 56.400 0.015 0.000 0.800 1006 E CB -0.369 29.338 29.700 0.011 0.000 0.756 1006 E HN 0.291 nan 8.360 nan 0.000 0.449 1007 A N 1.329 124.165 122.820 0.026 0.000 1.933 1007 A HA -0.226 4.094 4.320 0.001 0.000 0.218 1007 A C 2.173 179.787 177.584 0.051 0.000 1.175 1007 A CA 1.943 54.002 52.037 0.037 0.000 0.628 1007 A CB -0.651 18.375 19.000 0.042 0.000 0.814 1007 A HN 0.294 nan 8.150 nan 0.000 0.444 1008 K N 0.078 120.508 120.400 0.049 0.000 2.002 1008 K HA -0.215 4.106 4.320 0.001 0.000 0.209 1008 K C 2.174 178.806 176.600 0.053 0.000 1.048 1008 K CA 1.850 58.173 56.287 0.060 0.000 0.930 1008 K CB -0.300 32.227 32.500 0.044 0.000 0.714 1008 K HN 0.399 nan 8.250 nan 0.000 0.438 1009 K N 0.767 121.187 120.400 0.033 0.000 2.044 1009 K HA -0.176 4.145 4.320 0.001 0.000 0.210 1009 K C 2.250 178.859 176.600 0.015 0.000 1.049 1009 K CA 1.712 58.013 56.287 0.023 0.000 0.927 1009 K CB -0.175 32.333 32.500 0.014 0.000 0.713 1009 K HN 0.195 nan 8.250 nan 0.000 0.443 1010 L N 0.696 121.924 121.223 0.008 0.000 1.994 1010 L HA -0.220 4.121 4.340 0.001 0.000 0.208 1010 L C 2.502 179.346 176.870 -0.043 0.000 1.071 1010 L CA 1.380 56.210 54.840 -0.017 0.000 0.745 1010 L CB -0.467 41.584 42.059 -0.013 0.000 0.892 1010 L HN 0.229 nan 8.230 nan 0.000 0.431 1011 I N -0.082 120.485 120.570 -0.005 0.000 2.127 1011 I HA -0.341 3.830 4.170 0.001 0.000 0.241 1011 I C 2.499 178.638 176.117 0.037 0.000 1.075 1011 I CA 1.632 62.923 61.300 -0.015 0.000 1.334 1011 I CB -0.336 37.769 38.000 0.175 0.000 1.040 1011 I HN 0.191 nan 8.210 nan 0.000 0.405 1012 I N 0.569 121.207 120.570 0.114 0.000 2.248 1012 I HA -0.305 3.866 4.170 0.001 0.000 0.248 1012 I C 2.563 178.719 176.117 0.064 0.000 1.107 1012 I CA 1.532 62.910 61.300 0.131 0.000 1.373 1012 I CB -0.382 37.667 38.000 0.082 0.000 1.055 1012 I HN 0.303 nan 8.210 nan 0.000 0.418 1013 E N 1.213 121.414 120.200 0.000 0.000 2.152 1013 E HA -0.195 4.155 4.350 0.001 0.000 0.192 1013 E C 1.955 178.507 176.600 -0.079 0.000 0.983 1013 E CA 0.805 57.189 56.400 -0.026 0.000 0.818 1013 E CB -0.144 29.538 29.700 -0.031 0.000 0.758 1013 E HN 0.310 nan 8.360 nan 0.000 0.467 1014 L N -0.221 120.896 121.223 -0.177 0.000 1.961 1014 L HA -0.096 4.244 4.340 0.001 0.000 0.210 1014 L C 1.928 178.617 176.870 -0.302 0.000 1.072 1014 L CA 1.876 56.528 54.840 -0.313 0.000 0.749 1014 L CB -0.882 40.842 42.059 -0.559 0.000 0.889 1014 L HN 0.157 nan 8.230 nan 0.000 0.432 1015 F N -0.190 119.707 119.950 -0.089 0.000 2.126 1015 F HA -0.199 4.328 4.527 0.001 0.000 0.299 1015 F C 2.684 178.430 175.800 -0.090 0.000 1.096 1015 F CA 1.443 59.377 58.000 -0.110 0.000 1.255 1015 F CB -1.442 37.506 39.000 -0.087 0.000 0.997 1015 F HN 0.078 nan 8.300 nan 0.000 0.479 1016 S N -0.208 115.550 115.700 0.097 0.000 2.359 1016 S HA -0.213 4.258 4.470 0.001 0.000 0.222 1016 S C 2.035 176.642 174.600 0.011 0.000 1.038 1016 S CA 1.491 59.717 58.200 0.043 0.000 1.051 1016 S CB -0.302 62.913 63.200 0.025 0.000 0.944 1016 S HN 0.328 nan 8.310 nan 0.000 0.433 1017 E N 1.274 121.467 120.200 -0.012 0.000 2.026 1017 E HA -0.168 4.183 4.350 0.001 0.000 0.206 1017 E C 2.214 178.808 176.600 -0.011 0.000 1.028 1017 E CA 1.112 57.501 56.400 -0.019 0.000 0.845 1017 E CB -0.870 28.806 29.700 -0.040 0.000 0.772 1017 E HN 0.455 nan 8.360 nan 0.000 0.462 1018 L N 0.474 121.680 121.223 -0.029 0.000 2.064 1018 L HA -0.287 4.053 4.340 0.001 0.000 0.216 1018 L C 2.580 179.447 176.870 -0.005 0.000 1.077 1018 L CA 1.591 56.420 54.840 -0.018 0.000 0.766 1018 L CB -0.781 41.237 42.059 -0.068 0.000 0.890 1018 L HN 0.109 nan 8.230 nan 0.000 0.435 1019 A N -0.064 122.736 122.820 -0.032 0.000 1.898 1019 A HA -0.233 4.088 4.320 0.001 0.000 0.216 1019 A C 2.398 179.993 177.584 0.018 0.000 1.181 1019 A CA 1.846 53.859 52.037 -0.040 0.000 0.620 1019 A CB -0.418 18.553 19.000 -0.048 0.000 0.819 1019 A HN 0.324 nan 8.150 nan 0.000 0.442 1020 K N -0.430 119.980 120.400 0.017 0.000 2.209 1020 K HA -0.023 4.298 4.320 0.001 0.000 0.204 1020 K C 1.689 178.310 176.600 0.036 0.000 1.048 1020 K CA 1.145 57.444 56.287 0.020 0.000 0.940 1020 K CB -0.240 32.266 32.500 0.009 0.000 0.729 1020 K HN 0.545 nan 8.250 nan 0.000 0.451 1021 I N -0.072 120.534 120.570 0.060 0.000 2.286 1021 I HA -0.207 3.964 4.170 0.001 0.000 0.245 1021 I C 1.198 177.373 176.117 0.097 0.000 1.104 1021 I CA 1.069 62.415 61.300 0.077 0.000 1.397 1021 I CB -0.152 37.909 38.000 0.101 0.000 1.072 1021 I HN 0.231 nan 8.210 nan 0.000 0.417 1022 H N 0.825 119.879 119.070 -0.026 0.000 2.556 1022 H HA 0.127 4.684 4.556 0.001 0.000 0.273 1022 H C 1.282 176.600 175.328 -0.016 0.000 1.030 1022 H CA 0.432 56.467 56.048 -0.022 0.000 1.156 1022 H CB -0.563 29.181 29.762 -0.031 0.000 1.326 1022 H HN 0.435 nan 8.280 nan 0.000 0.609 1023 G N -0.024 108.817 108.800 0.068 0.000 2.147 1023 G HA2 -0.252 3.708 3.960 0.001 0.000 0.244 1023 G HA3 -0.252 3.708 3.960 0.001 0.000 0.244 1023 G C -0.055 174.866 174.900 0.035 0.000 1.005 1023 G CA 0.317 45.437 45.100 0.034 0.000 0.713 1023 G HN 0.339 nan 8.290 nan 0.000 0.515 1024 L N -0.765 120.483 121.223 0.041 0.000 2.298 1024 L HA 0.519 4.859 4.340 0.001 0.000 0.268 1024 L C 0.642 177.517 176.870 0.008 0.000 1.010 1024 L CA -1.334 53.517 54.840 0.020 0.000 0.812 1024 L CB 0.839 42.904 42.059 0.009 0.000 1.331 1024 L HN -0.011 nan 8.230 nan 0.000 0.450 1025 N N 1.029 119.729 118.700 -0.000 0.000 2.513 1025 N HA 0.004 4.744 4.740 0.001 0.000 0.268 1025 N C 0.683 176.190 175.510 -0.005 0.000 1.180 1025 N CA -0.039 53.009 53.050 -0.003 0.000 0.948 1025 N CB 1.506 39.990 38.487 -0.005 0.000 1.083 1025 N HN 0.601 nan 8.380 nan 0.000 0.455 1026 K N 0.851 121.250 120.400 -0.001 0.000 2.074 1026 K HA -0.156 4.164 4.320 0.001 0.000 0.209 1026 K C 1.602 178.204 176.600 0.004 0.000 1.048 1026 K CA 1.424 57.712 56.287 0.002 0.000 0.926 1026 K CB -0.213 32.289 32.500 0.003 0.000 0.713 1026 K HN 0.257 nan 8.250 nan 0.000 0.444 1027 S N 1.474 117.173 115.700 -0.002 0.000 2.359 1027 S HA -0.158 4.312 4.470 0.001 0.000 0.222 1027 S C 2.223 176.818 174.600 -0.009 0.000 1.038 1027 S CA 1.643 59.840 58.200 -0.005 0.000 1.051 1027 S CB -0.682 62.511 63.200 -0.012 0.000 0.944 1027 S HN 0.202 nan 8.310 nan 0.000 0.433 1028 V N 1.926 121.829 119.914 -0.018 0.000 2.252 1028 V HA -0.310 3.810 4.120 0.001 0.000 0.255 1028 V C 2.618 178.696 176.094 -0.026 0.000 1.071 1028 V CA 2.243 64.526 62.300 -0.029 0.000 1.050 1028 V CB -1.691 30.108 31.823 -0.040 0.000 0.654 1028 V HN 0.637 nan 8.190 nan 0.000 0.448 1029 G N -1.195 107.592 108.800 -0.022 0.000 2.422 1029 G HA2 -0.076 3.884 3.960 0.001 0.000 0.218 1029 G HA3 -0.076 3.884 3.960 0.001 0.000 0.218 1029 G C 1.704 176.650 174.900 0.076 0.000 1.140 1029 G CA 0.972 46.079 45.100 0.012 0.000 0.775 1029 G HN 0.681 nan 8.290 nan 0.000 0.545 1030 A N 0.123 122.972 122.820 0.048 0.000 1.898 1030 A HA 0.131 4.451 4.320 0.001 0.000 0.216 1030 A C 2.556 180.155 177.584 0.024 0.000 1.181 1030 A CA 1.610 53.677 52.037 0.050 0.000 0.620 1030 A CB -0.562 18.453 19.000 0.025 0.000 0.819 1030 A HN 0.221 nan 8.150 nan 0.000 0.442 1031 V N -1.509 118.407 119.914 0.003 0.000 2.427 1031 V HA -0.225 3.896 4.120 0.001 0.000 0.248 1031 V C 2.327 178.401 176.094 -0.032 0.000 1.051 1031 V CA 1.958 64.246 62.300 -0.020 0.000 1.048 1031 V CB -0.804 30.997 31.823 -0.036 0.000 0.666 1031 V HN 0.731 nan 8.190 nan 0.000 0.456 1032 Y N 1.234 121.448 120.300 -0.143 0.000 2.293 1032 Y HA -0.131 4.420 4.550 0.001 0.000 0.291 1032 Y C 2.249 177.999 175.900 -0.249 0.000 1.137 1032 Y CA 1.016 58.982 58.100 -0.224 0.000 1.202 1032 Y CB -0.478 37.744 38.460 -0.397 0.000 0.990 1032 Y HN 0.177 nan 8.280 nan 0.000 0.537 1033 A N 0.934 123.619 122.820 -0.226 0.000 1.851 1033 A HA -0.199 4.122 4.320 0.001 0.000 0.216 1033 A C 2.179 179.715 177.584 -0.081 0.000 1.195 1033 A CA 2.072 54.048 52.037 -0.102 0.000 0.622 1033 A CB -1.050 18.061 19.000 0.184 0.000 0.831 1033 A HN 0.436 nan 8.150 nan 0.000 0.444 1034 I N 0.116 120.652 120.570 -0.056 0.000 2.087 1034 I HA -0.301 3.870 4.170 0.001 0.000 0.240 1034 I C 2.595 178.661 176.117 -0.085 0.000 1.054 1034 I CA 1.640 62.916 61.300 -0.040 0.000 1.311 1034 I CB -1.648 36.334 38.000 -0.030 0.000 1.024 1034 I HN 0.317 nan 8.210 nan 0.000 0.402 1035 L N -0.689 120.445 121.223 -0.148 0.000 2.042 1035 L HA -0.282 4.059 4.340 0.001 0.000 0.210 1035 L C 2.753 179.482 176.870 -0.235 0.000 1.076 1035 L CA 1.571 56.318 54.840 -0.156 0.000 0.749 1035 L CB -0.900 41.077 42.059 -0.137 0.000 0.893 1035 L HN 0.234 nan 8.230 nan 0.000 0.432 1036 Y N 0.552 120.494 120.300 -0.597 0.000 2.256 1036 Y HA -0.230 4.321 4.550 0.001 0.000 0.288 1036 Y C 2.177 177.950 175.900 -0.211 0.000 1.155 1036 Y CA 1.506 59.269 58.100 -0.562 0.000 1.203 1036 Y CB -0.022 37.938 38.460 -0.832 0.000 0.980 1036 Y HN 0.055 nan 8.280 nan 0.000 0.530 1037 L N -1.350 119.792 121.223 -0.136 0.000 2.298 1037 L HA 0.045 4.385 4.340 0.001 0.000 0.209 1037 L C 1.462 178.271 176.870 -0.103 0.000 1.084 1037 L CA 0.226 54.999 54.840 -0.112 0.000 0.816 1037 L CB -0.418 41.653 42.059 0.021 0.000 0.967 1037 L HN -0.054 nan 8.230 nan 0.000 0.460 1038 S N 0.545 116.197 115.700 -0.080 0.000 2.563 1038 S HA -0.058 4.412 4.470 0.001 0.000 0.284 1038 S C 0.740 175.304 174.600 -0.059 0.000 1.331 1038 S CA -0.250 57.923 58.200 -0.045 0.000 1.047 1038 S CB 0.428 63.618 63.200 -0.016 0.000 0.859 1038 S HN 0.407 nan 8.310 nan 0.000 0.514 1039 D N 2.036 122.415 120.400 -0.034 0.000 2.398 1039 D HA 0.140 4.781 4.640 0.001 0.000 0.210 1039 D C 0.123 176.414 176.300 -0.015 0.000 1.094 1039 D CA -0.111 53.868 54.000 -0.035 0.000 0.839 1039 D CB 0.098 40.879 40.800 -0.031 0.000 0.963 1039 D HN 0.634 nan 8.370 nan 0.000 0.506 1040 K N -0.172 120.230 120.400 0.004 0.000 2.480 1040 K HA 0.658 4.978 4.320 0.001 0.000 0.258 1040 K C -3.358 173.280 176.600 0.064 0.000 0.990 1040 K CA -1.944 54.355 56.287 0.020 0.000 0.857 1040 K CB 1.840 34.355 32.500 0.025 0.000 1.384 1040 K HN -0.365 nan 8.250 nan 0.000 0.446 1041 P HA 0.181 nan 4.420 nan 0.000 0.272 1041 P C -1.031 176.472 177.300 0.338 0.000 1.230 1041 P CA -0.312 62.913 63.100 0.208 0.000 0.788 1041 P CB 0.471 32.293 31.700 0.203 0.000 0.949 1042 L N 0.635 122.042 121.223 0.307 0.000 2.381 1042 L HA 0.518 4.859 4.340 0.001 0.000 0.268 1042 L C 0.911 177.865 176.870 0.140 0.000 0.997 1042 L CA -0.821 54.139 54.840 0.201 0.000 0.818 1042 L CB 2.107 44.233 42.059 0.111 0.000 1.310 1042 L HN 0.372 nan 8.230 nan 0.000 0.416 1043 T N -2.128 112.382 114.554 -0.072 0.000 2.814 1043 T HA 0.433 4.783 4.350 0.001 0.000 0.284 1043 T C 1.238 175.941 174.700 0.005 0.000 0.998 1043 T CA -0.495 61.536 62.100 -0.114 0.000 0.935 1043 T CB 1.067 69.748 68.868 -0.311 0.000 1.167 1043 T HN 0.437 nan 8.240 nan 0.000 0.545 1044 I N 0.942 121.518 120.570 0.011 0.000 2.163 1044 I HA -0.163 4.007 4.170 0.001 0.000 0.240 1044 I C 3.065 179.158 176.117 -0.040 0.000 1.081 1044 I CA 1.622 62.898 61.300 -0.041 0.000 1.353 1044 I CB -0.611 37.375 38.000 -0.023 0.000 1.054 1044 I HN 0.854 nan 8.210 nan 0.000 0.407 1045 S N 0.408 116.088 115.700 -0.034 0.000 2.383 1045 S HA -0.232 4.239 4.470 0.001 0.000 0.229 1045 S C 1.633 176.219 174.600 -0.023 0.000 1.030 1045 S CA 1.492 59.676 58.200 -0.028 0.000 1.002 1045 S CB -0.593 62.591 63.200 -0.027 0.000 0.829 1045 S HN 0.372 nan 8.310 nan 0.000 0.467 1046 D N 2.073 122.457 120.400 -0.027 0.000 2.087 1046 D HA 0.069 4.709 4.640 0.001 0.000 0.192 1046 D C 1.214 177.508 176.300 -0.009 0.000 0.993 1046 D CA 0.800 54.794 54.000 -0.010 0.000 0.828 1046 D CB -0.583 40.218 40.800 0.002 0.000 0.968 1046 D HN 0.438 nan 8.370 nan 0.000 0.448 1050 E N 0.548 120.747 120.200 -0.001 0.000 2.299 1050 E HA 0.079 4.430 4.350 0.001 0.000 0.193 1050 E C 1.607 178.209 176.600 0.003 0.000 0.998 1050 E CA 0.776 57.177 56.400 0.003 0.000 0.851 1050 E CB 0.698 30.400 29.700 0.003 0.000 0.795 1050 E HN 0.301 nan 8.360 nan 0.000 0.492 1051 L N -0.600 120.622 121.223 -0.002 0.000 2.803 1051 L HA 0.177 4.517 4.340 0.001 0.000 0.246 1051 L C -0.298 176.571 176.870 -0.002 0.000 1.100 1051 L CA -0.106 54.733 54.840 -0.001 0.000 0.919 1051 L CB 0.430 42.486 42.059 -0.004 0.000 1.285 1051 L HN -0.154 nan 8.230 nan 0.000 0.522 1052 K N 2.619 123.017 120.400 -0.005 0.000 5.829 1052 K HA -0.130 4.190 4.320 0.001 0.000 0.459 1052 K C -0.870 175.726 176.600 -0.006 0.000 1.139 1052 K CA 0.601 56.885 56.287 -0.005 0.000 1.349 1052 K CB -1.469 31.030 32.500 -0.002 0.000 1.801 1052 K HN 0.473 nan 8.250 nan 0.000 0.385 1053 I N -2.557 118.007 120.570 -0.010 0.000 2.828 1053 I HA 0.332 4.502 4.170 0.001 0.000 0.295 1053 I C 0.475 176.584 176.117 -0.014 0.000 1.459 1053 I CA -1.235 60.059 61.300 -0.011 0.000 1.015 1053 I CB 1.908 39.900 38.000 -0.013 0.000 1.345 1053 I HN 0.364 nan 8.210 nan 0.000 0.449 1054 S N 2.722 118.415 115.700 -0.012 0.000 2.540 1054 S HA -0.066 4.404 4.470 0.001 0.000 0.272 1054 S C 0.957 175.547 174.600 -0.017 0.000 1.357 1054 S CA 0.541 58.734 58.200 -0.012 0.000 1.011 1054 S CB 0.764 63.958 63.200 -0.010 0.000 0.852 1054 S HN 1.019 nan 8.310 nan 0.000 0.535 1055 K N 1.227 121.618 120.400 -0.016 0.000 2.211 1055 K HA -0.045 4.275 4.320 0.001 0.000 0.203 1055 K C 2.017 178.603 176.600 -0.023 0.000 1.050 1055 K CA 1.247 57.522 56.287 -0.020 0.000 0.945 1055 K CB -1.079 31.414 32.500 -0.012 0.000 0.732 1055 K HN 0.804 nan 8.250 nan 0.000 0.451 1056 G N 0.867 109.657 108.800 -0.017 0.000 2.394 1056 G HA2 -0.271 3.690 3.960 0.001 0.000 0.214 1056 G HA3 -0.271 3.690 3.960 0.001 0.000 0.214 1056 G C 1.281 176.167 174.900 -0.023 0.000 1.176 1056 G CA 0.706 45.796 45.100 -0.016 0.000 0.786 1056 G HN 0.452 nan 8.290 nan 0.000 0.533 1057 N N -0.266 118.421 118.700 -0.022 0.000 2.192 1057 N HA -0.129 4.612 4.740 0.001 0.000 0.188 1057 N C 2.174 177.661 175.510 -0.038 0.000 1.013 1057 N CA 0.963 53.998 53.050 -0.024 0.000 0.863 1057 N CB 0.006 38.482 38.487 -0.019 0.000 0.990 1057 N HN 0.188 nan 8.380 nan 0.000 0.430 1058 V N 0.145 120.030 119.914 -0.048 0.000 2.323 1058 V HA -0.088 4.033 4.120 0.001 0.000 0.244 1058 V C 1.202 177.232 176.094 -0.106 0.000 1.041 1058 V CA 0.872 63.126 62.300 -0.076 0.000 1.025 1058 V CB -0.270 31.506 31.823 -0.079 0.000 0.656 1058 V HN 0.220 nan 8.190 nan 0.000 0.451 1062 L N 2.165 123.327 121.223 -0.101 0.000 2.044 1062 L HA 0.071 4.412 4.340 0.001 0.000 0.205 1062 L C 2.175 179.019 176.870 -0.045 0.000 1.075 1062 L CA 1.345 56.100 54.840 -0.141 0.000 0.747 1062 L CB -0.391 41.438 42.059 -0.384 0.000 0.903 1062 L HN 0.211 nan 8.230 nan 0.000 0.435 1063 K N 0.056 120.439 120.400 -0.029 0.000 2.103 1063 K HA -0.252 4.069 4.320 0.001 0.000 0.207 1063 K C 2.148 178.761 176.600 0.020 0.000 1.048 1063 K CA 1.400 57.695 56.287 0.014 0.000 0.930 1063 K CB -0.105 32.402 32.500 0.012 0.000 0.716 1063 K HN -0.012 nan 8.250 nan 0.000 0.444 1064 K N 1.576 121.981 120.400 0.009 0.000 2.057 1064 K HA -0.058 4.263 4.320 0.001 0.000 0.206 1064 K C 1.734 178.357 176.600 0.038 0.000 1.050 1064 K CA 1.194 57.491 56.287 0.017 0.000 0.935 1064 K CB -0.200 32.302 32.500 0.003 0.000 0.715 1064 K HN 0.062 nan 8.250 nan 0.000 0.439 1065 L N 0.465 121.713 121.223 0.042 0.000 2.275 1065 L HA -0.072 4.268 4.340 0.001 0.000 0.215 1065 L C 2.011 178.948 176.870 0.112 0.000 1.119 1065 L CA 1.072 55.969 54.840 0.094 0.000 0.790 1065 L CB -0.333 41.783 42.059 0.094 0.000 0.919 1065 L HN 0.267 nan 8.230 nan 0.000 0.443 1066 E N 0.088 120.336 120.200 0.080 0.000 2.122 1066 E HA -0.149 4.201 4.350 0.001 0.000 0.190 1066 E C 1.892 178.512 176.600 0.033 0.000 0.977 1066 E CA 0.529 56.969 56.400 0.067 0.000 0.820 1066 E CB 0.133 29.881 29.700 0.081 0.000 0.770 1066 E HN 0.504 nan 8.360 nan 0.000 0.462 1067 E N 1.089 121.310 120.200 0.036 0.000 2.023 1067 E HA -0.180 4.170 4.350 0.001 0.000 0.196 1067 E C 2.202 178.809 176.600 0.012 0.000 1.003 1067 E CA 0.981 57.394 56.400 0.022 0.000 0.809 1067 E CB -0.061 29.655 29.700 0.027 0.000 0.755 1067 E HN 0.157 nan 8.360 nan 0.000 0.449 1068 L N -1.035 120.216 121.223 0.046 0.000 2.042 1068 L HA -0.158 4.182 4.340 0.001 0.000 0.210 1068 L C 1.863 178.655 176.870 -0.130 0.000 1.076 1068 L CA 1.273 56.144 54.840 0.051 0.000 0.749 1068 L CB -0.396 41.831 42.059 0.280 0.000 0.893 1068 L HN 0.537 nan 8.230 nan 0.000 0.432 1069 G N -2.284 106.447 108.800 -0.114 0.000 2.192 1069 G HA2 -0.250 3.710 3.960 0.001 0.000 0.193 1069 G HA3 -0.250 3.710 3.960 0.001 0.000 0.193 1069 G C 0.507 175.217 174.900 -0.317 0.000 0.999 1069 G CA -0.039 44.921 45.100 -0.233 0.000 0.659 1069 G HN 0.229 nan 8.290 nan 0.000 0.503 1070 F N 0.635 120.524 119.950 -0.102 0.000 2.558 1070 F HA 0.403 4.930 4.527 0.001 0.000 0.298 1070 F C 1.277 177.118 175.800 0.067 0.000 1.119 1070 F CA 0.826 58.753 58.000 -0.122 0.000 1.451 1070 F CB 0.451 39.177 39.000 -0.457 0.000 1.091 1070 F HN 0.106 nan 8.300 nan 0.000 0.563 1071 V N 0.343 120.386 119.914 0.216 0.000 2.876 1071 V HA 0.554 4.675 4.120 0.001 0.000 0.312 1071 V C -0.418 175.762 176.094 0.143 0.000 1.085 1071 V CA -1.129 61.299 62.300 0.214 0.000 0.945 1071 V CB 2.390 34.354 31.823 0.235 0.000 1.017 1071 V HN 0.121 nan 8.190 nan 0.000 0.428 1072 R N 1.495 122.075 120.500 0.133 0.000 2.774 1072 R HA 0.668 5.008 4.340 0.001 0.000 0.272 1072 R C -1.113 175.203 176.300 0.026 0.000 1.000 1072 R CA -1.047 55.087 56.100 0.056 0.000 0.906 1072 R CB 2.213 32.505 30.300 -0.014 0.000 1.227 1072 R HN 0.498 nan 8.270 nan 0.000 0.468 1073 K N 1.126 121.460 120.400 -0.110 0.000 2.270 1073 K HA 0.356 4.677 4.320 0.001 0.000 0.276 1073 K C -0.858 175.552 176.600 -0.316 0.000 1.023 1073 K CA -0.472 55.610 56.287 -0.341 0.000 0.955 1073 K CB 1.554 33.830 32.500 -0.373 0.000 0.975 1073 K HN 0.351 nan 8.250 nan 0.000 0.471 1074 V N 3.234 122.997 119.914 -0.253 0.000 2.656 1074 V HA 0.340 4.461 4.120 0.001 0.000 0.307 1074 V C -1.101 175.067 176.094 0.123 0.000 1.051 1074 V CA -1.006 61.233 62.300 -0.102 0.000 0.893 1074 V CB 1.568 33.386 31.823 -0.009 0.000 0.999 1074 V HN 0.720 nan 8.190 nan 0.000 0.426 1075 W N 4.453 125.724 121.300 -0.048 0.000 2.361 1075 W HA 0.665 5.325 4.660 0.001 0.000 0.314 1075 W C -0.671 175.794 176.519 -0.090 0.000 1.041 1075 W CA -1.500 55.826 57.345 -0.030 0.000 1.241 1075 W CB 1.339 30.783 29.460 -0.027 0.000 1.279 1075 W HN 0.294 nan 8.180 nan 0.000 0.436 1076 I N 3.175 123.788 120.570 0.071 0.000 2.336 1076 I HA 0.140 4.310 4.170 0.001 0.000 0.292 1076 I C 0.674 176.772 176.117 -0.032 0.000 0.991 1076 I CA -0.877 60.365 61.300 -0.097 0.000 1.227 1076 I CB 1.043 38.825 38.000 -0.363 0.000 1.366 1076 I HN 0.169 nan 8.210 nan 0.000 0.466 1077 K N 4.758 125.139 120.400 -0.032 0.000 2.550 1077 K HA 0.115 4.435 4.320 0.001 0.000 0.280 1077 K C 1.175 177.759 176.600 -0.027 0.000 0.987 1077 K CA 1.273 57.542 56.287 -0.029 0.000 1.048 1077 K CB 0.067 32.553 32.500 -0.024 0.000 0.879 1077 K HN 0.921 nan 8.250 nan 0.000 0.491 1078 G N 2.209 110.990 108.800 -0.031 0.000 2.166 1078 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 1078 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 1078 G C -0.275 174.624 174.900 -0.002 0.000 0.986 1078 G CA 0.672 45.760 45.100 -0.020 0.000 0.683 1078 G HN 0.605 nan 8.290 nan 0.000 0.527 1079 E N -0.874 119.329 120.200 0.006 0.000 2.199 1079 E HA 0.644 4.995 4.350 0.001 0.000 0.269 1079 E C 1.426 178.032 176.600 0.011 0.000 0.899 1079 E CA -0.758 55.679 56.400 0.062 0.000 0.772 1079 E CB 0.636 30.463 29.700 0.212 0.000 1.155 1079 E HN 0.367 nan 8.360 nan 0.000 0.408 1080 R N 2.259 122.766 120.500 0.012 0.000 2.189 1080 R HA 0.267 4.608 4.340 0.001 0.000 0.203 1080 R C 0.174 176.466 176.300 -0.013 0.000 1.012 1080 R CA 0.233 56.316 56.100 -0.028 0.000 1.015 1080 R CB 0.165 30.452 30.300 -0.021 0.000 0.938 1080 R HN 0.111 nan 8.270 nan 0.000 0.472 1081 K N 1.441 121.854 120.400 0.021 0.000 2.107 1081 K HA 0.173 4.494 4.320 0.001 0.000 0.251 1081 K C -0.506 176.123 176.600 0.048 0.000 1.012 1081 K CA -0.702 55.584 56.287 -0.002 0.000 0.920 1081 K CB 0.507 32.951 32.500 -0.094 0.000 1.033 1081 K HN -0.055 nan 8.250 nan 0.000 0.478 1082 N N 1.353 120.072 118.700 0.032 0.000 2.422 1082 N HA 0.175 4.916 4.740 0.001 0.000 0.266 1082 N C -1.014 174.408 175.510 -0.146 0.000 1.007 1082 N CA -0.111 52.963 53.050 0.040 0.000 0.941 1082 N CB 0.436 38.933 38.487 0.016 0.000 1.115 1082 N HN 0.328 nan 8.380 nan 0.000 0.492 1083 Y N 1.641 121.858 120.300 -0.137 0.000 2.340 1083 Y HA 0.374 4.924 4.550 0.001 0.000 0.327 1083 Y C -0.089 175.530 175.900 -0.468 0.000 1.321 1083 Y CA 0.115 58.152 58.100 -0.106 0.000 1.433 1083 Y CB 0.736 39.194 38.460 -0.004 0.000 1.373 1083 Y HN 0.405 nan 8.280 nan 0.000 0.538 1084 Y N -0.969 119.455 120.300 0.208 0.000 2.625 1084 Y HA 0.458 5.008 4.550 0.001 0.000 0.338 1084 Y C -1.007 174.955 175.900 0.103 0.000 1.123 1084 Y CA -1.373 56.795 58.100 0.113 0.000 1.046 1084 Y CB 2.371 40.871 38.460 0.067 0.000 1.299 1084 Y HN 0.529 nan 8.280 nan 0.000 0.464 1085 E N 0.347 120.679 120.200 0.220 0.000 2.388 1085 E HA 0.772 5.123 4.350 0.001 0.000 0.280 1085 E C -1.905 174.775 176.600 0.132 0.000 1.019 1085 E CA -1.354 55.125 56.400 0.132 0.000 0.806 1085 E CB 1.655 31.402 29.700 0.080 0.000 1.246 1085 E HN 0.714 nan 8.360 nan 0.000 0.443 1086 A N 2.383 125.262 122.820 0.099 0.000 2.354 1086 A HA 0.454 4.774 4.320 0.001 0.000 0.281 1086 A C 0.270 177.962 177.584 0.180 0.000 1.174 1086 A CA -0.575 51.570 52.037 0.180 0.000 0.828 1086 A CB 0.258 19.293 19.000 0.059 0.000 1.099 1086 A HN 0.412 nan 8.150 nan 0.000 0.516 1087 V N 2.491 122.523 119.914 0.197 0.000 2.999 1087 V HA -0.033 4.087 4.120 0.001 0.000 0.307 1087 V C 0.914 177.099 176.094 0.152 0.000 1.084 1087 V CA -0.025 62.343 62.300 0.113 0.000 1.155 1087 V CB 0.518 32.361 31.823 0.033 0.000 0.975 1087 V HN 0.983 nan 8.190 nan 0.000 0.490 1088 D N 2.895 123.362 120.400 0.111 0.000 2.433 1088 D HA 0.047 4.688 4.640 0.001 0.000 0.274 1088 D C 1.387 177.786 176.300 0.165 0.000 1.344 1088 D CA 0.971 55.068 54.000 0.160 0.000 0.989 1088 D CB 0.612 41.498 40.800 0.142 0.000 1.116 1088 D HN 0.652 nan 8.370 nan 0.000 0.533 1089 G N 3.645 112.572 108.800 0.212 0.000 2.766 1089 G HA2 -0.393 3.568 3.960 0.001 0.000 0.222 1089 G HA3 -0.393 3.568 3.960 0.001 0.000 0.222 1089 G C 1.311 176.131 174.900 -0.134 0.000 1.225 1089 G CA 1.235 46.353 45.100 0.030 0.000 0.784 1089 G HN 0.597 nan 8.290 nan 0.000 0.631 1090 F N 1.006 121.060 119.950 0.174 0.000 2.171 1090 F HA -0.010 4.518 4.527 0.001 0.000 0.300 1090 F C 3.092 178.924 175.800 0.054 0.000 1.090 1090 F CA 1.268 59.336 58.000 0.114 0.000 1.293 1090 F CB -0.857 38.206 39.000 0.106 0.000 1.013 1090 F HN 0.243 nan 8.300 nan 0.000 0.486 1091 S N 0.150 115.967 115.700 0.195 0.000 2.356 1091 S HA -0.199 4.271 4.470 0.001 0.000 0.223 1091 S C 2.340 176.934 174.600 -0.011 0.000 1.032 1091 S CA 1.629 59.880 58.200 0.086 0.000 1.005 1091 S CB -0.717 62.522 63.200 0.066 0.000 0.867 1091 S HN 0.463 nan 8.310 nan 0.000 0.449 1092 S N 0.900 116.542 115.700 -0.096 0.000 2.442 1092 S HA 0.003 4.474 4.470 0.001 0.000 0.236 1092 S C 1.724 176.154 174.600 -0.284 0.000 1.007 1092 S CA 1.111 59.147 58.200 -0.273 0.000 0.965 1092 S CB -0.724 62.156 63.200 -0.533 0.000 0.773 1092 S HN 0.624 nan 8.310 nan 0.000 0.504 1093 I N 1.269 121.760 120.570 -0.131 0.000 2.277 1093 I HA -0.079 4.091 4.170 0.001 0.000 0.243 1093 I C 2.647 178.762 176.117 -0.002 0.000 1.094 1093 I CA 0.887 62.168 61.300 -0.031 0.000 1.393 1093 I CB -0.243 37.798 38.000 0.069 0.000 1.078 1093 I HN 0.209 nan 8.210 nan 0.000 0.417 1094 K N 1.025 121.437 120.400 0.019 0.000 2.001 1094 K HA -0.233 4.088 4.320 0.001 0.000 0.214 1094 K C 1.739 178.339 176.600 -0.001 0.000 1.050 1094 K CA 2.051 58.352 56.287 0.023 0.000 0.934 1094 K CB -0.398 32.120 32.500 0.031 0.000 0.718 1094 K HN 0.314 nan 8.250 nan 0.000 0.443 1095 D N 0.994 121.378 120.400 -0.028 0.000 2.127 1095 D HA -0.222 4.419 4.640 0.001 0.000 0.190 1095 D C 2.027 178.311 176.300 -0.028 0.000 1.000 1095 D CA 1.490 55.468 54.000 -0.037 0.000 0.839 1095 D CB -0.480 40.276 40.800 -0.073 0.000 0.955 1095 D HN 0.242 nan 8.370 nan 0.000 0.446 1096 I N 1.487 122.029 120.570 -0.047 0.000 2.127 1096 I HA -0.274 3.897 4.170 0.001 0.000 0.241 1096 I C 2.643 178.773 176.117 0.021 0.000 1.075 1096 I CA 1.213 62.502 61.300 -0.018 0.000 1.334 1096 I CB -0.434 37.557 38.000 -0.016 0.000 1.040 1096 I HN -0.071 nan 8.210 nan 0.000 0.405 1097 A N 0.525 123.363 122.820 0.030 0.000 2.084 1097 A HA -0.226 4.094 4.320 0.001 0.000 0.221 1097 A C 2.285 179.907 177.584 0.063 0.000 1.161 1097 A CA 1.712 53.776 52.037 0.046 0.000 0.653 1097 A CB -0.427 18.596 19.000 0.038 0.000 0.802 1097 A HN 0.416 nan 8.150 nan 0.000 0.457 1098 K N -1.228 119.203 120.400 0.052 0.000 2.166 1098 K HA 0.059 4.379 4.320 0.001 0.000 0.201 1098 K C 2.300 178.953 176.600 0.088 0.000 1.052 1098 K CA 0.574 56.910 56.287 0.081 0.000 0.969 1098 K CB -0.052 32.477 32.500 0.047 0.000 0.761 1098 K HN 0.358 nan 8.250 nan 0.000 0.459 1099 R N 1.401 121.928 120.500 0.046 0.000 2.070 1099 R HA -0.080 4.260 4.340 0.001 0.000 0.233 1099 R C 2.138 178.459 176.300 0.036 0.000 1.137 1099 R CA 1.496 57.613 56.100 0.029 0.000 0.945 1099 R CB -0.106 30.200 30.300 0.009 0.000 0.845 1099 R HN 0.065 nan 8.270 nan 0.000 0.430 1100 K N -0.611 119.816 120.400 0.046 0.000 2.160 1100 K HA -0.251 4.070 4.320 0.001 0.000 0.206 1100 K C 1.988 178.623 176.600 0.059 0.000 1.047 1100 K CA 1.718 58.032 56.287 0.046 0.000 0.930 1100 K CB -0.275 32.257 32.500 0.053 0.000 0.720 1100 K HN 0.326 nan 8.250 nan 0.000 0.450 1101 H N 1.224 120.297 119.070 0.004 0.000 2.436 1101 H HA -0.029 4.527 4.556 0.001 0.000 0.294 1101 H C 1.337 176.670 175.328 0.007 0.000 1.048 1101 H CA 1.343 57.392 56.048 0.002 0.000 1.353 1101 H CB 0.225 29.988 29.762 0.001 0.000 1.414 1101 H HN 0.145 nan 8.280 nan 0.000 0.536 1102 D N 0.200 120.546 120.400 -0.089 0.000 2.194 1102 D HA -0.094 4.547 4.640 0.001 0.000 0.204 1102 D C 2.290 178.526 176.300 -0.106 0.000 0.964 1102 D CA 0.603 54.531 54.000 -0.121 0.000 0.846 1102 D CB 0.064 40.853 40.800 -0.018 0.000 0.962 1102 D HN 0.397 nan 8.370 nan 0.000 0.490 1103 L N 0.682 121.868 121.223 -0.063 0.000 1.988 1103 L HA -0.109 4.232 4.340 0.001 0.000 0.207 1103 L C 2.634 179.475 176.870 -0.049 0.000 1.071 1103 L CA 0.915 55.730 54.840 -0.040 0.000 0.744 1103 L CB -0.461 41.587 42.059 -0.017 0.000 0.893 1103 L HN -0.030 nan 8.230 nan 0.000 0.433 1104 I N 0.142 120.675 120.570 -0.062 0.000 2.264 1104 I HA -0.311 3.860 4.170 0.001 0.000 0.248 1104 I C 2.802 178.891 176.117 -0.047 0.000 1.111 1104 I CA 1.290 62.562 61.300 -0.047 0.000 1.382 1104 I CB -0.497 37.474 38.000 -0.048 0.000 1.060 1104 I HN 0.242 nan 8.210 nan 0.000 0.418 1105 A N 0.816 123.548 122.820 -0.146 0.000 1.897 1105 A HA -0.232 4.089 4.320 0.001 0.000 0.215 1105 A C 2.280 179.867 177.584 0.005 0.000 1.181 1105 A CA 1.814 53.794 52.037 -0.095 0.000 0.620 1105 A CB -0.434 18.401 19.000 -0.275 0.000 0.821 1105 A HN 0.255 nan 8.150 nan 0.000 0.443 1106 K N -0.041 120.339 120.400 -0.035 0.000 2.103 1106 K HA -0.113 4.208 4.320 0.001 0.000 0.207 1106 K C 1.868 178.468 176.600 0.000 0.000 1.048 1106 K CA 2.468 58.746 56.287 -0.015 0.000 0.930 1106 K CB -0.954 31.532 32.500 -0.023 0.000 0.716 1106 K HN 0.410 nan 8.250 nan 0.000 0.444 1107 T N -0.295 114.267 114.554 0.013 0.000 2.737 1107 T HA -0.133 4.217 4.350 0.001 0.000 0.265 1107 T C 1.404 176.127 174.700 0.038 0.000 1.038 1107 T CA 1.414 63.526 62.100 0.019 0.000 1.144 1107 T CB -0.606 68.276 68.868 0.024 0.000 0.866 1107 T HN 0.342 nan 8.240 nan 0.000 0.434 1108 Y N 1.979 122.252 120.300 -0.044 0.000 2.256 1108 Y HA -0.138 4.413 4.550 0.000 0.000 0.288 1108 Y C 2.426 178.308 175.900 -0.030 0.000 1.155 1108 Y CA 1.580 59.658 58.100 -0.036 0.000 1.203 1108 Y CB -0.176 38.261 38.460 -0.038 0.000 0.980 1108 Y HN 0.331 nan 8.280 nan 0.000 0.530 1109 E N -0.332 119.819 120.200 -0.082 0.000 2.046 1109 E HA -0.184 4.166 4.350 0.001 0.000 0.190 1109 E C 1.500 178.013 176.600 -0.145 0.000 0.982 1109 E CA 1.449 57.765 56.400 -0.139 0.000 0.800 1109 E CB -0.121 29.561 29.700 -0.030 0.000 0.756 1109 E HN 0.458 nan 8.360 nan 0.000 0.449 1110 D N 0.902 121.249 120.400 -0.088 0.000 2.117 1110 D HA -0.156 4.484 4.640 0.001 0.000 0.197 1110 D C 2.066 178.309 176.300 -0.095 0.000 0.987 1110 D CA 0.854 54.811 54.000 -0.072 0.000 0.829 1110 D CB -0.270 40.505 40.800 -0.042 0.000 0.961 1110 D HN 0.226 nan 8.370 nan 0.000 0.460 1111 L N 0.240 121.393 121.223 -0.117 0.000 2.265 1111 L HA -0.144 4.196 4.340 0.001 0.000 0.215 1111 L C 2.177 178.939 176.870 -0.179 0.000 1.117 1111 L CA 0.898 55.664 54.840 -0.125 0.000 0.782 1111 L CB -0.098 41.895 42.059 -0.109 0.000 0.914 1111 L HN -0.061 nan 8.230 nan 0.000 0.441 1112 K N 0.184 120.428 120.400 -0.260 0.000 2.186 1112 K HA -0.043 4.277 4.320 0.001 0.000 0.202 1112 K C 1.979 178.495 176.600 -0.141 0.000 1.052 1112 K CA 0.928 57.061 56.287 -0.256 0.000 0.965 1112 K CB 0.036 32.323 32.500 -0.355 0.000 0.746 1112 K HN 0.314 nan 8.250 nan 0.000 0.457 1113 K N 0.435 120.767 120.400 -0.113 0.000 2.211 1113 K HA -0.036 4.284 4.320 0.001 0.000 0.203 1113 K C 1.664 178.232 176.600 -0.052 0.000 1.050 1113 K CA 0.669 56.914 56.287 -0.070 0.000 0.945 1113 K CB 0.020 32.486 32.500 -0.057 0.000 0.732 1113 K HN -0.078 nan 8.250 nan 0.000 0.451 1114 L N 1.019 122.209 121.223 -0.056 0.000 2.418 1114 L HA -0.011 4.330 4.340 0.001 0.000 0.218 1114 L C 2.027 178.879 176.870 -0.030 0.000 1.125 1114 L CA 1.440 56.259 54.840 -0.035 0.000 0.835 1114 L CB -0.375 41.665 42.059 -0.031 0.000 0.953 1114 L HN 0.190 nan 8.230 nan 0.000 0.454 1115 E N -0.665 119.507 120.200 -0.048 0.000 2.442 1115 E HA -0.101 4.250 4.350 0.001 0.000 0.195 1115 E C 1.490 178.073 176.600 -0.028 0.000 1.030 1115 E CA 0.077 56.456 56.400 -0.036 0.000 0.869 1115 E CB 0.432 30.097 29.700 -0.058 0.000 0.857 1115 E HN 0.334 nan 8.360 nan 0.000 0.505 1116 E N 1.333 121.512 120.200 -0.034 0.000 2.015 1116 E HA -0.175 4.175 4.350 0.001 0.000 0.191 1116 E C 1.848 178.439 176.600 -0.014 0.000 0.991 1116 E CA 1.251 57.636 56.400 -0.026 0.000 0.802 1116 E CB -0.064 29.619 29.700 -0.028 0.000 0.759 1116 E HN 0.278 nan 8.360 nan 0.000 0.447 1117 K N 0.387 120.779 120.400 -0.012 0.000 1.991 1117 K HA -0.024 4.297 4.320 0.001 0.000 0.207 1117 K C 1.486 178.086 176.600 0.001 0.000 1.045 1117 K CA 0.804 57.088 56.287 -0.005 0.000 0.937 1117 K CB -0.469 32.028 32.500 -0.006 0.000 0.720 1117 K HN 0.102 nan 8.250 nan 0.000 0.438 1118 C N 3.005 122.308 119.300 0.005 0.000 2.709 1118 C HA 0.145 4.605 4.460 0.001 0.000 0.388 1118 C C 0.075 175.075 174.990 0.018 0.000 1.307 1118 C CA -0.411 58.617 59.018 0.018 0.000 1.466 1118 C CB -2.285 25.473 27.740 0.030 0.000 2.218 1118 C HN 0.308 nan 8.230 nan 0.000 0.599 1119 N N 1.756 120.465 118.700 0.016 0.000 3.455 1119 N HA 0.473 5.214 4.740 0.001 0.000 0.358 1119 N C 0.415 175.935 175.510 0.018 0.000 1.580 1119 N CA -0.190 52.869 53.050 0.015 0.000 0.692 1119 N CB 0.742 39.233 38.487 0.006 0.000 1.978 1119 N HN 0.667 nan 8.380 nan 0.000 0.651 1120 E N -0.709 119.500 120.200 0.014 0.000 3.171 1120 E HA -0.271 4.079 4.350 0.001 0.000 0.412 1120 E C 0.430 177.042 176.600 0.020 0.000 1.516 1120 E CA 2.173 58.581 56.400 0.013 0.000 1.196 1120 E CB -1.209 28.497 29.700 0.009 0.000 1.522 1120 E HN 0.722 nan 8.360 nan 0.000 0.487 1121 E N 0.578 120.790 120.200 0.020 0.000 2.460 1121 E HA 0.123 4.474 4.350 0.001 0.000 0.200 1121 E C 1.504 178.131 176.600 0.046 0.000 1.011 1121 E CA 0.887 57.303 56.400 0.027 0.000 0.912 1121 E CB 0.172 29.881 29.700 0.014 0.000 0.953 1121 E HN 0.256 nan 8.360 nan 0.000 0.494 1122 E N 1.271 121.500 120.200 0.048 0.000 2.276 1122 E HA 0.022 4.373 4.350 0.001 0.000 0.193 1122 E C 1.646 178.317 176.600 0.117 0.000 0.983 1122 E CA 0.585 57.037 56.400 0.085 0.000 0.861 1122 E CB 0.091 29.825 29.700 0.056 0.000 0.817 1122 E HN 0.108 nan 8.360 nan 0.000 0.485 1123 K N 0.556 120.997 120.400 0.068 0.000 2.173 1123 K HA -0.261 4.059 4.320 0.001 0.000 0.207 1123 K C 1.626 178.261 176.600 0.057 0.000 1.046 1123 K CA 1.683 57.999 56.287 0.050 0.000 0.929 1123 K CB 0.027 32.544 32.500 0.028 0.000 0.720 1123 K HN -0.034 nan 8.250 nan 0.000 0.453 1124 E N -0.165 120.082 120.200 0.077 0.000 2.216 1124 E HA -0.113 4.238 4.350 0.001 0.000 0.192 1124 E C 1.494 178.163 176.600 0.115 0.000 0.988 1124 E CA 0.551 56.997 56.400 0.076 0.000 0.834 1124 E CB -0.273 29.471 29.700 0.074 0.000 0.772 1124 E HN 0.333 nan 8.360 nan 0.000 0.479 1125 F N 0.932 120.882 119.950 0.000 0.000 2.134 1125 F HA -0.151 4.375 4.527 -0.000 0.000 0.299 1125 F C 1.609 177.411 175.800 0.002 0.000 1.097 1125 F CA 1.126 59.127 58.000 0.001 0.000 1.264 1125 F CB -0.152 38.847 39.000 -0.001 0.000 1.001 1125 F HN 0.054 nan 8.300 nan 0.000 0.479 1126 I N 0.208 120.714 120.570 -0.107 0.000 2.493 1126 I HA -0.229 3.941 4.170 0.001 0.000 0.254 1126 I C 2.006 178.028 176.117 -0.159 0.000 1.160 1126 I CA 1.035 62.220 61.300 -0.191 0.000 1.445 1126 I CB -1.637 36.326 38.000 -0.062 0.000 1.086 1126 I HN 0.174 nan 8.210 nan 0.000 0.433 1127 K N 0.858 121.204 120.400 -0.089 0.000 2.362 1127 K HA -0.209 4.112 4.320 0.001 0.000 0.202 1127 K C 2.038 178.598 176.600 -0.066 0.000 1.045 1127 K CA 1.030 57.287 56.287 -0.050 0.000 0.936 1127 K CB -0.079 32.413 32.500 -0.014 0.000 0.747 1127 K HN 0.546 nan 8.250 nan 0.000 0.467 1128 Q N 0.608 120.331 119.800 -0.129 0.000 1.941 1128 Q HA -0.108 4.233 4.340 0.001 0.000 0.201 1128 Q C 1.906 177.852 176.000 -0.091 0.000 0.982 1128 Q CA 1.048 56.783 55.803 -0.113 0.000 0.839 1128 Q CB -0.022 28.614 28.738 -0.170 0.000 0.904 1128 Q HN 0.118 nan 8.270 nan 0.000 0.427 1129 K N 0.687 121.012 120.400 -0.125 0.000 2.211 1129 K HA -0.023 4.297 4.320 0.001 0.000 0.203 1129 K C 1.947 178.528 176.600 -0.032 0.000 1.050 1129 K CA 0.741 56.980 56.287 -0.080 0.000 0.945 1129 K CB -0.096 32.344 32.500 -0.100 0.000 0.732 1129 K HN 0.306 nan 8.250 nan 0.000 0.451 1130 I N 1.049 121.606 120.570 -0.023 0.000 2.493 1130 I HA -0.209 3.961 4.170 0.001 0.000 0.254 1130 I C 1.819 177.995 176.117 0.099 0.000 1.160 1130 I CA 1.041 62.369 61.300 0.048 0.000 1.445 1130 I CB -0.082 37.938 38.000 0.033 0.000 1.086 1130 I HN 0.128 nan 8.210 nan 0.000 0.433 1131 K N 0.542 120.968 120.400 0.044 0.000 2.439 1131 K HA -0.019 4.302 4.320 0.001 0.000 0.197 1131 K C 1.942 178.546 176.600 0.007 0.000 1.041 1131 K CA 0.846 57.154 56.287 0.034 0.000 0.970 1131 K CB -0.022 32.486 32.500 0.013 0.000 0.773 1131 K HN 0.381 nan 8.250 nan 0.000 0.479 1132 G N 1.091 109.894 108.800 0.005 0.000 2.441 1132 G HA2 -0.099 3.861 3.960 0.001 0.000 0.212 1132 G HA3 -0.099 3.861 3.960 0.001 0.000 0.212 1132 G C 1.351 176.248 174.900 -0.005 0.000 1.164 1132 G CA -0.069 45.026 45.100 -0.007 0.000 0.811 1132 G HN 0.053 nan 8.290 nan 0.000 0.535 1133 I N 1.189 121.772 120.570 0.022 0.000 2.830 1133 I HA -0.027 4.144 4.170 0.001 0.000 0.263 1133 I C 2.254 178.365 176.117 -0.010 0.000 1.230 1133 I CA 0.918 62.241 61.300 0.037 0.000 1.480 1133 I CB -0.518 37.542 38.000 0.099 0.000 1.095 1133 I HN 0.344 nan 8.210 nan 0.000 0.455 1134 E N 1.138 121.308 120.200 -0.050 0.000 2.299 1134 E HA -0.044 4.306 4.350 0.001 0.000 0.193 1134 E C 1.107 177.572 176.600 -0.226 0.000 0.998 1134 E CA 0.020 56.236 56.400 -0.307 0.000 0.851 1134 E CB 0.489 30.084 29.700 -0.175 0.000 0.795 1134 E HN 0.423 nan 8.360 nan 0.000 0.492 1138 K N 1.166 121.532 120.400 -0.056 0.000 2.283 1138 K HA 0.092 4.412 4.320 0.001 0.000 0.202 1138 K C 1.765 178.355 176.600 -0.017 0.000 1.048 1138 K CA 1.232 57.497 56.287 -0.037 0.000 0.948 1138 K CB 0.134 32.600 32.500 -0.056 0.000 0.742 1138 K HN 0.241 nan 8.250 nan 0.000 0.458 1139 I N 0.480 121.044 120.570 -0.009 0.000 2.480 1139 I HA -0.171 4.000 4.170 0.001 0.000 0.251 1139 I C 2.177 178.299 176.117 0.008 0.000 1.124 1139 I CA 0.944 62.243 61.300 -0.003 0.000 1.444 1139 I CB -0.141 37.857 38.000 -0.004 0.000 1.098 1139 I HN 0.111 nan 8.210 nan 0.000 0.428 1140 S N -0.250 115.476 115.700 0.044 0.000 2.558 1140 S HA 0.050 4.521 4.470 0.001 0.000 0.217 1140 S C 1.497 176.058 174.600 -0.064 0.000 0.975 1140 S CA 0.137 58.369 58.200 0.054 0.000 0.912 1140 S CB -0.195 63.104 63.200 0.165 0.000 0.776 1140 S HN 0.422 nan 8.310 nan 0.000 0.526 1141 E N 1.430 121.582 120.200 -0.080 0.000 2.158 1141 E HA 0.011 4.361 4.350 0.001 0.000 0.191 1141 E C 1.853 178.368 176.600 -0.140 0.000 0.982 1141 E CA 0.703 56.973 56.400 -0.215 0.000 0.823 1141 E CB 0.056 29.703 29.700 -0.087 0.000 0.766 1141 E HN 0.611 nan 8.360 nan 0.000 0.468 1142 K N 0.501 120.858 120.400 -0.072 0.000 2.099 1142 K HA 0.077 4.398 4.320 0.001 0.000 0.203 1142 K C 2.112 178.689 176.600 -0.037 0.000 1.047 1142 K CA 0.510 56.768 56.287 -0.048 0.000 0.963 1142 K CB 0.058 32.541 32.500 -0.028 0.000 0.759 1142 K HN 0.036 nan 8.250 nan 0.000 0.451 1143 I N 1.695 122.249 120.570 -0.026 0.000 2.530 1143 I HA -0.251 3.920 4.170 0.001 0.000 0.257 1143 I C 2.174 178.282 176.117 -0.015 0.000 1.179 1143 I CA 0.668 61.965 61.300 -0.006 0.000 1.440 1143 I CB -0.126 37.881 38.000 0.011 0.000 1.087 1143 I HN 0.182 nan 8.210 nan 0.000 0.440 1144 L N 0.567 121.755 121.223 -0.058 0.000 2.130 1144 L HA -0.079 4.261 4.340 0.001 0.000 0.200 1144 L C 2.336 179.169 176.870 -0.061 0.000 1.075 1144 L CA 1.670 56.465 54.840 -0.076 0.000 0.768 1144 L CB -0.850 41.097 42.059 -0.186 0.000 0.933 1144 L HN 0.224 nan 8.230 nan 0.000 0.451 1145 E N -0.116 120.038 120.200 -0.076 0.000 2.048 1145 E HA -0.274 4.076 4.350 0.001 0.000 0.202 1145 E C 2.110 178.694 176.600 -0.027 0.000 1.021 1145 E CA 1.938 58.306 56.400 -0.053 0.000 0.825 1145 E CB -0.036 29.633 29.700 -0.052 0.000 0.756 1145 E HN 0.527 nan 8.360 nan 0.000 0.454 1146 A N 0.723 123.532 122.820 -0.018 0.000 1.948 1146 A HA -0.199 4.122 4.320 0.001 0.000 0.220 1146 A C 2.208 179.796 177.584 0.006 0.000 1.177 1146 A CA 1.318 53.353 52.037 -0.003 0.000 0.636 1146 A CB -0.715 18.288 19.000 0.005 0.000 0.815 1146 A HN 0.315 nan 8.150 nan 0.000 0.449 1147 L N -0.432 120.797 121.223 0.010 0.000 2.131 1147 L HA -0.130 4.210 4.340 0.001 0.000 0.210 1147 L C 0.853 177.733 176.870 0.017 0.000 1.092 1147 L CA 0.882 55.738 54.840 0.026 0.000 0.759 1147 L CB -0.444 41.635 42.059 0.033 0.000 0.903 1147 L HN 0.375 nan 8.230 nan 0.000 0.435 1148 N N 0.099 118.799 118.700 0.000 0.000 2.597 1148 N HA 0.012 4.753 4.740 0.001 0.000 0.269 1148 N C -0.296 175.210 175.510 -0.005 0.000 1.204 1148 N CA 0.349 53.398 53.050 -0.003 0.000 0.947 1148 N CB 0.520 39.000 38.487 -0.011 0.000 1.258 1148 N HN 0.259 nan 8.380 nan 0.000 0.508 1149 D N -0.895 119.503 120.400 -0.003 0.000 2.510 1149 D HA 0.213 4.854 4.640 0.001 0.000 0.234 1149 D C 0.708 177.004 176.300 -0.008 0.000 1.178 1149 D CA 0.092 54.088 54.000 -0.006 0.000 0.816 1149 D CB 0.859 41.656 40.800 -0.006 0.000 1.143 1149 D HN 0.151 nan 8.370 nan 0.000 0.526 1150 L N 1.042 122.261 121.223 -0.007 0.000 3.110 1150 L HA 0.376 4.716 4.340 0.001 0.000 0.266 1150 L C -0.351 176.505 176.870 -0.022 0.000 1.257 1150 L CA -0.236 54.593 54.840 -0.019 0.000 1.038 1150 L CB -0.089 41.958 42.059 -0.020 0.000 1.395 1150 L HN -0.030 nan 8.230 nan 0.000 0.566 1151 D N 0.000 120.393 120.400 -0.012 0.000 6.856 1151 D HA 0.000 4.641 4.640 0.001 0.000 0.175 1151 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 1151 D CB 0.000 40.801 40.800 0.002 0.000 0.688 1151 D HN 0.000 nan 8.370 nan 0.000 0.683