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 1p3l_1_G DATA FIRST_RESID 1011 DATA SEQUENCE RAKAKTRSSR AGLQFPVGRV HRLLRKGNYA ERVGAGAPVY LAAVLEYLTA DATA SEQUENCE EILELAGNAA RDNKKTRIIP RHLQLAVRND EELNKLLGRV TIAQGGVLPN DATA SEQUENCE IQSVLLPKK 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 1011 R HA 0.000 nan 4.340 nan 0.000 0.208 1011 R C 0.000 176.302 176.300 0.003 0.000 0.893 1011 R CA 0.000 56.102 56.100 0.004 0.000 0.921 1011 R CB 0.000 30.303 30.300 0.004 0.000 0.687 1012 A N 1.379 124.201 122.820 0.004 0.000 2.842 1012 A HA 0.387 4.707 4.320 0.000 0.000 0.339 1012 A C -0.695 176.891 177.584 0.004 0.000 1.177 1012 A CA -0.613 51.426 52.037 0.003 0.000 0.797 1012 A CB 0.324 19.326 19.000 0.003 0.000 1.094 1012 A HN 0.423 nan 8.150 nan 0.000 0.474 1013 K N 1.410 121.813 120.400 0.004 0.000 2.321 1013 K HA 0.166 4.486 4.320 0.000 0.000 0.266 1013 K C 0.219 176.822 176.600 0.005 0.000 1.215 1013 K CA 1.173 57.462 56.287 0.005 0.000 1.225 1013 K CB -0.146 32.357 32.500 0.004 0.000 0.827 1013 K HN 1.123 nan 8.250 nan 0.000 0.478 1014 A N 3.414 126.237 122.820 0.006 0.000 1.610 1014 A HA 0.045 4.365 4.320 0.000 0.000 0.236 1014 A C -1.111 176.478 177.584 0.008 0.000 1.723 1014 A CA -0.826 51.215 52.037 0.007 0.000 1.769 1014 A CB -0.025 18.978 19.000 0.005 0.000 0.649 1014 A HN 0.442 nan 8.150 nan 0.000 0.829 1015 K N 2.254 122.661 120.400 0.010 0.000 2.262 1015 K HA 0.548 4.868 4.320 0.000 0.000 0.282 1015 K C 0.920 177.529 176.600 0.016 0.000 1.066 1015 K CA 0.604 56.898 56.287 0.012 0.000 0.901 1015 K CB 0.534 33.042 32.500 0.013 0.000 1.089 1015 K HN 0.818 nan 8.250 nan 0.000 0.476 1016 T N 1.087 115.651 114.554 0.017 0.000 2.939 1016 T HA 0.011 4.361 4.350 0.000 0.000 0.319 1016 T C 1.257 175.974 174.700 0.029 0.000 1.082 1016 T CA -0.089 62.024 62.100 0.022 0.000 1.133 1016 T CB 0.644 69.525 68.868 0.021 0.000 1.019 1016 T HN 0.629 nan 8.240 nan 0.000 0.548 1017 R N 1.311 121.833 120.500 0.036 0.000 2.105 1017 R HA -0.110 4.230 4.340 0.000 0.000 0.239 1017 R C 2.882 179.210 176.300 0.046 0.000 1.135 1017 R CA 1.709 57.836 56.100 0.046 0.000 0.967 1017 R CB -0.548 29.790 30.300 0.063 0.000 0.861 1017 R HN 0.747 nan 8.270 nan 0.000 0.442 1018 S N 0.280 116.009 115.700 0.049 0.000 2.368 1018 S HA -0.165 4.305 4.470 0.000 0.000 0.225 1018 S C 2.058 176.683 174.600 0.042 0.000 1.030 1018 S CA 1.653 59.886 58.200 0.054 0.000 0.999 1018 S CB -0.200 63.036 63.200 0.060 0.000 0.844 1018 S HN 0.519 nan 8.310 nan 0.000 0.459 1019 S N 2.081 117.801 115.700 0.034 0.000 2.383 1019 S HA -0.052 4.418 4.470 0.000 0.000 0.227 1019 S C 1.817 176.430 174.600 0.022 0.000 1.026 1019 S CA 0.621 58.837 58.200 0.026 0.000 0.981 1019 S CB -0.324 62.889 63.200 0.021 0.000 0.818 1019 S HN 0.414 nan 8.310 nan 0.000 0.472 1020 R N 1.227 121.741 120.500 0.023 0.000 2.081 1020 R HA 0.109 4.449 4.340 0.000 0.000 0.235 1020 R C 2.547 178.857 176.300 0.017 0.000 1.131 1020 R CA 1.348 57.460 56.100 0.020 0.000 0.960 1020 R CB -0.615 29.699 30.300 0.023 0.000 0.856 1020 R HN 0.593 nan 8.270 nan 0.000 0.436 1021 A N 0.049 122.882 122.820 0.021 0.000 2.208 1021 A HA 0.202 4.522 4.320 0.000 0.000 0.209 1021 A C 1.218 178.806 177.584 0.007 0.000 1.161 1021 A CA 0.698 52.743 52.037 0.013 0.000 0.782 1021 A CB 0.018 19.030 19.000 0.020 0.000 0.816 1021 A HN 0.441 nan 8.150 nan 0.000 0.477 1022 G N -0.783 108.026 108.800 0.016 0.000 2.248 1022 G HA2 -0.173 3.787 3.960 0.000 0.000 0.263 1022 G HA3 -0.173 3.787 3.960 0.000 0.000 0.263 1022 G C -0.245 174.669 174.900 0.024 0.000 1.082 1022 G CA 0.435 45.544 45.100 0.015 0.000 0.863 1022 G HN 0.492 nan 8.290 nan 0.000 0.495 1023 L N -1.152 120.097 121.223 0.043 0.000 2.354 1023 L HA 0.517 4.857 4.340 0.000 0.000 0.264 1023 L C 1.161 178.094 176.870 0.105 0.000 1.008 1023 L CA -1.325 53.558 54.840 0.072 0.000 0.819 1023 L CB 1.628 43.737 42.059 0.084 0.000 1.339 1023 L HN -0.013 nan 8.230 nan 0.000 0.420 1024 Q N 0.526 120.421 119.800 0.159 0.000 2.302 1024 Q HA 0.178 4.518 4.340 0.000 0.000 0.202 1024 Q C -0.056 176.076 176.000 0.220 0.000 0.936 1024 Q CA 0.738 56.645 55.803 0.174 0.000 0.886 1024 Q CB 0.178 29.039 28.738 0.205 0.000 0.986 1024 Q HN 0.331 nan 8.270 nan 0.000 0.487 1025 F N 3.170 123.129 119.950 0.014 0.000 2.418 1025 F HA 0.175 4.702 4.527 0.000 0.000 0.341 1025 F C -1.650 174.163 175.800 0.021 0.000 1.120 1025 F CA -2.608 55.402 58.000 0.017 0.000 1.232 1025 F CB 0.309 39.320 39.000 0.019 0.000 1.175 1025 F HN -0.103 nan 8.300 nan 0.000 0.569 1026 P HA 0.079 nan 4.420 nan 0.000 0.277 1026 P C 0.536 177.888 177.300 0.087 0.000 1.354 1026 P CA 0.145 63.270 63.100 0.042 0.000 0.891 1026 P CB 0.913 32.598 31.700 -0.024 0.000 1.058 1027 V N 4.281 124.253 119.914 0.096 0.000 2.343 1027 V HA -0.176 3.944 4.120 0.000 0.000 0.247 1027 V C 2.750 178.917 176.094 0.122 0.000 1.051 1027 V CA 2.716 65.080 62.300 0.107 0.000 1.036 1027 V CB -1.469 30.411 31.823 0.096 0.000 0.654 1027 V HN 0.578 nan 8.190 nan 0.000 0.451 1028 G N -0.254 108.603 108.800 0.094 0.000 2.421 1028 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 1028 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 1028 G C 1.707 176.664 174.900 0.094 0.000 1.171 1028 G CA 1.011 46.164 45.100 0.089 0.000 0.775 1028 G HN 0.455 nan 8.290 nan 0.000 0.543 1029 R N -0.110 120.432 120.500 0.069 0.000 2.073 1029 R HA -0.036 4.304 4.340 0.000 0.000 0.234 1029 R C 2.581 178.936 176.300 0.093 0.000 1.134 1029 R CA 1.532 57.669 56.100 0.061 0.000 0.952 1029 R CB -0.474 29.843 30.300 0.029 0.000 0.850 1029 R HN 0.226 nan 8.270 nan 0.000 0.433 1030 V N 0.781 120.759 119.914 0.106 0.000 2.407 1030 V HA -0.257 3.863 4.120 0.000 0.000 0.248 1030 V C 2.427 178.601 176.094 0.132 0.000 1.055 1030 V CA 2.079 64.444 62.300 0.108 0.000 1.049 1030 V CB -0.785 31.099 31.823 0.103 0.000 0.662 1030 V HN 0.495 nan 8.190 nan 0.000 0.455 1031 H N 0.503 119.604 119.070 0.051 0.000 2.321 1031 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 1031 H C 2.513 177.873 175.328 0.054 0.000 1.087 1031 H CA 2.178 58.255 56.048 0.049 0.000 1.319 1031 H CB -0.101 29.686 29.762 0.042 0.000 1.379 1031 H HN 0.258 nan 8.280 nan 0.000 0.501 1032 R N 0.010 120.638 120.500 0.213 0.000 2.091 1032 R HA -0.109 4.231 4.340 0.000 0.000 0.238 1032 R C 2.673 179.054 176.300 0.134 0.000 1.136 1032 R CA 1.483 57.654 56.100 0.119 0.000 0.959 1032 R CB -0.187 30.151 30.300 0.064 0.000 0.856 1032 R HN 0.295 nan 8.270 nan 0.000 0.437 1033 L N 0.386 121.690 121.223 0.136 0.000 2.093 1033 L HA -0.170 4.170 4.340 0.000 0.000 0.208 1033 L C 2.385 179.385 176.870 0.217 0.000 1.085 1033 L CA 0.892 55.821 54.840 0.147 0.000 0.755 1033 L CB -0.294 41.839 42.059 0.123 0.000 0.904 1033 L HN 0.252 nan 8.230 nan 0.000 0.435 1034 L N -0.655 120.683 121.223 0.192 0.000 2.046 1034 L HA -0.188 4.152 4.340 0.000 0.000 0.208 1034 L C 2.875 179.929 176.870 0.308 0.000 1.077 1034 L CA 1.253 56.230 54.840 0.228 0.000 0.747 1034 L CB -0.370 41.729 42.059 0.067 0.000 0.896 1034 L HN 0.201 nan 8.230 nan 0.000 0.432 1035 R N 0.297 120.935 120.500 0.229 0.000 2.062 1035 R HA -0.137 4.203 4.340 0.000 0.000 0.231 1035 R C 1.842 178.207 176.300 0.108 0.000 1.136 1035 R CA 1.228 57.429 56.100 0.170 0.000 0.948 1035 R CB -0.212 30.176 30.300 0.147 0.000 0.845 1035 R HN 0.275 nan 8.270 nan 0.000 0.430 1036 K N 0.106 120.562 120.400 0.093 0.000 2.551 1036 K HA 0.039 4.359 4.320 0.000 0.000 0.192 1036 K C 1.317 177.915 176.600 -0.004 0.000 1.027 1036 K CA 0.450 56.761 56.287 0.039 0.000 1.059 1036 K CB 0.524 33.047 32.500 0.039 0.000 0.831 1036 K HN 0.264 nan 8.250 nan 0.000 0.508 1037 G N 0.667 109.462 108.800 -0.009 0.000 3.126 1037 G HA2 -0.057 3.903 3.960 0.000 0.000 0.224 1037 G HA3 -0.057 3.903 3.960 0.000 0.000 0.224 1037 G C -0.242 174.299 174.900 -0.599 0.000 1.142 1037 G CA -0.474 44.451 45.100 -0.292 0.000 0.759 1037 G HN 0.353 nan 8.290 nan 0.000 0.550 1038 N N -1.025 117.513 118.700 -0.270 0.000 2.696 1038 N HA -0.220 4.520 4.740 0.000 0.000 0.256 1038 N C 0.219 175.559 175.510 -0.284 0.000 1.031 1038 N CA 0.332 53.256 53.050 -0.210 0.000 0.730 1038 N CB -1.046 37.330 38.487 -0.184 0.000 0.894 1038 N HN 0.547 nan 8.380 nan 0.000 0.544 1039 Y N -0.881 119.427 120.300 0.013 0.000 2.503 1039 Y HA 0.484 5.034 4.550 -0.000 0.000 0.277 1039 Y C 1.327 177.230 175.900 0.004 0.000 1.102 1039 Y CA 0.619 58.723 58.100 0.007 0.000 1.261 1039 Y CB 0.670 39.134 38.460 0.006 0.000 1.096 1039 Y HN 0.420 nan 8.280 nan 0.000 0.546 1040 A N -0.855 122.049 122.820 0.140 0.000 2.564 1040 A HA 0.392 4.712 4.320 0.000 0.000 0.291 1040 A C 0.177 177.795 177.584 0.058 0.000 1.102 1040 A CA -0.615 51.471 52.037 0.082 0.000 0.660 1040 A CB 0.667 19.714 19.000 0.078 0.000 1.283 1040 A HN -0.065 nan 8.150 nan 0.000 0.430 1041 E N 0.227 120.452 120.200 0.041 0.000 2.072 1041 E HA -0.049 4.301 4.350 0.000 0.000 0.191 1041 E C 0.381 177.008 176.600 0.044 0.000 0.985 1041 E CA 1.150 57.570 56.400 0.034 0.000 0.801 1041 E CB 0.045 29.759 29.700 0.024 0.000 0.750 1041 E HN 0.510 nan 8.360 nan 0.000 0.452 1042 R N -0.579 119.950 120.500 0.048 0.000 2.888 1042 R HA 0.587 4.927 4.340 0.000 0.000 0.266 1042 R C -0.978 175.359 176.300 0.062 0.000 1.020 1042 R CA -0.695 55.440 56.100 0.057 0.000 0.963 1042 R CB 2.492 32.818 30.300 0.043 0.000 1.197 1042 R HN -0.215 nan 8.270 nan 0.000 0.481 1043 V N 1.313 121.276 119.914 0.082 0.000 2.462 1043 V HA 0.325 4.445 4.120 0.000 0.000 0.288 1043 V C 0.405 176.513 176.094 0.024 0.000 1.020 1043 V CA -0.942 61.383 62.300 0.042 0.000 0.857 1043 V CB 1.535 33.391 31.823 0.056 0.000 1.013 1043 V HN 0.984 nan 8.190 nan 0.000 0.431 1044 G N 2.817 111.609 108.800 -0.015 0.000 2.630 1044 G HA2 0.352 4.312 3.960 0.000 0.000 0.236 1044 G HA3 0.352 4.312 3.960 0.000 0.000 0.236 1044 G C 1.147 176.025 174.900 -0.037 0.000 1.248 1044 G CA 0.296 45.393 45.100 -0.005 0.000 0.844 1044 G HN 1.052 nan 8.290 nan 0.000 0.588 1045 A N 0.940 123.778 122.820 0.030 0.000 1.933 1045 A HA 0.062 4.382 4.320 0.000 0.000 0.218 1045 A C 2.583 180.168 177.584 0.001 0.000 1.175 1045 A CA 2.212 54.281 52.037 0.053 0.000 0.628 1045 A CB -0.751 18.299 19.000 0.082 0.000 0.814 1045 A HN 1.077 nan 8.150 nan 0.000 0.444 1046 G N -0.810 107.991 108.800 0.002 0.000 2.448 1046 G HA2 0.118 4.078 3.960 0.000 0.000 0.218 1046 G HA3 0.118 4.078 3.960 0.000 0.000 0.218 1046 G C 1.647 176.558 174.900 0.018 0.000 1.135 1046 G CA 1.176 46.290 45.100 0.024 0.000 0.784 1046 G HN 0.729 nan 8.290 nan 0.000 0.543 1047 A N 2.027 124.816 122.820 -0.053 0.000 1.873 1047 A HA -0.042 4.278 4.320 0.000 0.000 0.218 1047 A C 1.022 178.574 177.584 -0.053 0.000 1.193 1047 A CA 2.069 54.060 52.037 -0.075 0.000 0.629 1047 A CB -1.191 17.727 19.000 -0.135 0.000 0.826 1047 A HN 0.421 nan 8.150 nan 0.000 0.447 1048 P HA -0.058 nan 4.420 nan 0.000 0.219 1048 P C 1.597 178.915 177.300 0.030 0.000 1.150 1048 P CA 1.274 64.336 63.100 -0.063 0.000 0.814 1048 P CB -0.169 31.458 31.700 -0.122 0.000 0.787 1049 V N -0.514 119.424 119.914 0.041 0.000 2.270 1049 V HA -0.249 3.871 4.120 0.000 0.000 0.245 1049 V C 2.629 178.769 176.094 0.076 0.000 1.043 1049 V CA 1.757 64.093 62.300 0.060 0.000 1.014 1049 V CB -1.529 30.324 31.823 0.051 0.000 0.645 1049 V HN -0.022 nan 8.190 nan 0.000 0.447 1050 Y N -0.137 120.145 120.300 -0.029 0.000 2.165 1050 Y HA -0.284 4.266 4.550 0.000 0.000 0.286 1050 Y C 2.332 178.212 175.900 -0.033 0.000 1.155 1050 Y CA 1.912 59.992 58.100 -0.034 0.000 1.164 1050 Y CB -0.011 38.424 38.460 -0.043 0.000 0.978 1050 Y HN 0.234 nan 8.280 nan 0.000 0.513 1051 L N 0.203 121.555 121.223 0.215 0.000 2.056 1051 L HA -0.053 4.287 4.340 0.000 0.000 0.207 1051 L C 2.380 179.297 176.870 0.080 0.000 1.078 1051 L CA 2.015 56.932 54.840 0.129 0.000 0.749 1051 L CB -1.315 40.772 42.059 0.046 0.000 0.901 1051 L HN 0.216 nan 8.230 nan 0.000 0.433 1052 A N -0.358 122.511 122.820 0.081 0.000 1.902 1052 A HA -0.094 4.226 4.320 0.000 0.000 0.217 1052 A C 2.461 180.039 177.584 -0.009 0.000 1.181 1052 A CA 1.820 53.918 52.037 0.102 0.000 0.623 1052 A CB -1.169 17.918 19.000 0.146 0.000 0.818 1052 A HN 0.558 nan 8.150 nan 0.000 0.443 1053 A N -0.601 122.199 122.820 -0.032 0.000 1.902 1053 A HA -0.012 4.308 4.320 0.000 0.000 0.217 1053 A C 2.222 179.744 177.584 -0.103 0.000 1.181 1053 A CA 1.817 53.794 52.037 -0.099 0.000 0.623 1053 A CB -0.900 18.005 19.000 -0.158 0.000 0.818 1053 A HN 0.395 nan 8.150 nan 0.000 0.443 1054 V N 0.099 119.981 119.914 -0.054 0.000 2.358 1054 V HA -0.242 3.878 4.120 0.000 0.000 0.246 1054 V C 2.547 178.623 176.094 -0.030 0.000 1.047 1054 V CA 1.894 64.203 62.300 0.015 0.000 1.035 1054 V CB -0.724 31.152 31.823 0.090 0.000 0.658 1054 V HN 0.570 nan 8.190 nan 0.000 0.452 1055 L N -0.276 120.876 121.223 -0.119 0.000 2.056 1055 L HA -0.184 4.156 4.340 0.000 0.000 0.207 1055 L C 2.588 179.090 176.870 -0.613 0.000 1.078 1055 L CA 1.917 56.617 54.840 -0.232 0.000 0.749 1055 L CB -0.582 41.424 42.059 -0.088 0.000 0.901 1055 L HN 0.403 nan 8.230 nan 0.000 0.433 1056 E N -0.304 119.363 120.200 -0.889 0.000 2.072 1056 E HA -0.277 4.073 4.350 0.000 0.000 0.191 1056 E C 2.211 178.567 176.600 -0.408 0.000 0.985 1056 E CA 1.274 57.042 56.400 -1.053 0.000 0.801 1056 E CB -0.137 29.159 29.700 -0.673 0.000 0.750 1056 E HN 0.428 nan 8.360 nan 0.000 0.452 1057 Y N 1.377 121.492 120.300 -0.309 0.000 2.097 1057 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 1057 Y C 1.932 177.744 175.900 -0.146 0.000 1.152 1057 Y CA 1.708 59.699 58.100 -0.183 0.000 1.136 1057 Y CB -0.534 37.840 38.460 -0.144 0.000 0.975 1057 Y HN 0.019 nan 8.280 nan 0.000 0.498 1058 L N -0.675 120.261 121.223 -0.478 0.000 2.083 1058 L HA -0.242 4.098 4.340 0.000 0.000 0.209 1058 L C 2.331 179.001 176.870 -0.334 0.000 1.083 1058 L CA 1.854 56.408 54.840 -0.476 0.000 0.752 1058 L CB -0.893 41.044 42.059 -0.204 0.000 0.899 1058 L HN 0.257 nan 8.230 nan 0.000 0.433 1059 T N -0.211 114.183 114.554 -0.268 0.000 2.777 1059 T HA -0.148 4.202 4.350 0.000 0.000 0.266 1059 T C 2.012 176.631 174.700 -0.135 0.000 1.040 1059 T CA 1.289 63.303 62.100 -0.143 0.000 1.141 1059 T CB -0.186 68.638 68.868 -0.073 0.000 0.868 1059 T HN 0.452 nan 8.240 nan 0.000 0.444 1060 A N 1.349 124.060 122.820 -0.183 0.000 1.902 1060 A HA -0.124 4.196 4.320 0.000 0.000 0.217 1060 A C 2.197 179.685 177.584 -0.160 0.000 1.181 1060 A CA 1.957 53.919 52.037 -0.125 0.000 0.623 1060 A CB -0.589 18.358 19.000 -0.089 0.000 0.818 1060 A HN 0.448 nan 8.150 nan 0.000 0.443 1061 E N 0.375 120.392 120.200 -0.306 0.000 2.058 1061 E HA -0.149 4.201 4.350 0.000 0.000 0.194 1061 E C 1.740 178.246 176.600 -0.157 0.000 0.997 1061 E CA 1.624 57.854 56.400 -0.283 0.000 0.801 1061 E CB -0.338 29.064 29.700 -0.497 0.000 0.746 1061 E HN 0.645 nan 8.360 nan 0.000 0.450 1062 I N 0.002 120.487 120.570 -0.141 0.000 2.353 1062 I HA -0.217 3.953 4.170 0.000 0.000 0.248 1062 I C 2.216 178.308 176.117 -0.042 0.000 1.119 1062 I CA 0.703 61.958 61.300 -0.075 0.000 1.417 1062 I CB -0.242 37.723 38.000 -0.058 0.000 1.078 1062 I HN 0.145 nan 8.210 nan 0.000 0.421 1063 L N 0.494 121.693 121.223 -0.039 0.000 2.093 1063 L HA -0.202 4.138 4.340 0.000 0.000 0.208 1063 L C 2.605 179.466 176.870 -0.016 0.000 1.085 1063 L CA 1.148 55.981 54.840 -0.012 0.000 0.755 1063 L CB -0.558 41.501 42.059 -0.000 0.000 0.904 1063 L HN 0.236 nan 8.230 nan 0.000 0.435 1064 E N 1.175 121.356 120.200 -0.030 0.000 2.038 1064 E HA -0.229 4.121 4.350 0.000 0.000 0.195 1064 E C 2.098 178.684 176.600 -0.023 0.000 1.000 1064 E CA 1.706 58.090 56.400 -0.025 0.000 0.803 1064 E CB -0.371 29.311 29.700 -0.031 0.000 0.750 1064 E HN 0.404 nan 8.360 nan 0.000 0.448 1065 L N -0.186 121.021 121.223 -0.027 0.000 2.156 1065 L HA 0.014 4.354 4.340 0.000 0.000 0.208 1065 L C 2.529 179.391 176.870 -0.014 0.000 1.095 1065 L CA 0.894 55.721 54.840 -0.021 0.000 0.770 1065 L CB -0.495 41.551 42.059 -0.022 0.000 0.914 1065 L HN 0.242 nan 8.230 nan 0.000 0.439 1066 A N 0.344 123.162 122.820 -0.003 0.000 1.929 1066 A HA -0.040 4.280 4.320 0.000 0.000 0.216 1066 A C 2.409 179.992 177.584 -0.003 0.000 1.176 1066 A CA 1.421 53.472 52.037 0.023 0.000 0.628 1066 A CB -1.068 17.959 19.000 0.045 0.000 0.816 1066 A HN 0.404 nan 8.150 nan 0.000 0.444 1067 G N 0.335 109.127 108.800 -0.013 0.000 2.418 1067 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 1067 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 1067 G C 1.371 176.232 174.900 -0.065 0.000 1.158 1067 G CA 1.093 46.174 45.100 -0.030 0.000 0.771 1067 G HN 0.531 nan 8.290 nan 0.000 0.545 1068 N N 1.444 120.112 118.700 -0.053 0.000 2.120 1068 N HA -0.071 4.669 4.740 0.000 0.000 0.188 1068 N C 2.459 177.913 175.510 -0.095 0.000 1.024 1068 N CA 1.293 54.308 53.050 -0.059 0.000 0.852 1068 N CB -0.669 37.795 38.487 -0.038 0.000 1.003 1068 N HN 0.307 nan 8.380 nan 0.000 0.424 1069 A N 0.846 123.607 122.820 -0.098 0.000 1.978 1069 A HA -0.014 4.306 4.320 0.000 0.000 0.220 1069 A C 2.327 179.698 177.584 -0.355 0.000 1.170 1069 A CA 1.958 53.911 52.037 -0.139 0.000 0.636 1069 A CB -0.683 18.286 19.000 -0.052 0.000 0.810 1069 A HN 0.343 nan 8.150 nan 0.000 0.448 1070 A N -0.482 122.058 122.820 -0.466 0.000 1.872 1070 A HA -0.072 4.248 4.320 0.000 0.000 0.214 1070 A C 2.236 179.637 177.584 -0.304 0.000 1.187 1070 A CA 1.414 53.038 52.037 -0.687 0.000 0.614 1070 A CB -0.501 18.270 19.000 -0.382 0.000 0.826 1070 A HN 0.533 nan 8.150 nan 0.000 0.442 1071 R N 0.072 120.468 120.500 -0.174 0.000 2.096 1071 R HA -0.195 4.145 4.340 0.000 0.000 0.240 1071 R C 1.145 177.391 176.300 -0.090 0.000 1.139 1071 R CA 2.019 58.059 56.100 -0.099 0.000 0.952 1071 R CB -0.523 29.737 30.300 -0.066 0.000 0.854 1071 R HN 0.446 nan 8.270 nan 0.000 0.436 1072 D N 0.238 120.579 120.400 -0.098 0.000 2.311 1072 D HA -0.129 4.511 4.640 0.000 0.000 0.212 1072 D C 0.648 176.912 176.300 -0.060 0.000 0.972 1072 D CA 0.880 54.839 54.000 -0.068 0.000 0.887 1072 D CB -0.169 40.595 40.800 -0.059 0.000 0.915 1072 D HN 0.338 nan 8.370 nan 0.000 0.497 1073 N N 0.592 119.238 118.700 -0.090 0.000 2.203 1073 N HA -0.021 4.719 4.740 0.000 0.000 0.207 1073 N C -0.269 175.226 175.510 -0.025 0.000 1.130 1073 N CA -0.019 53.006 53.050 -0.042 0.000 0.861 1073 N CB 0.716 39.194 38.487 -0.014 0.000 1.005 1073 N HN -0.066 nan 8.380 nan 0.000 0.507 1074 K N 0.647 121.023 120.400 -0.040 0.000 3.162 1074 K HA -0.163 4.157 4.320 0.000 0.000 0.268 1074 K C -0.620 175.975 176.600 -0.008 0.000 1.062 1074 K CA 0.812 57.086 56.287 -0.021 0.000 0.769 1074 K CB -1.751 30.744 32.500 -0.007 0.000 1.274 1074 K HN 0.416 nan 8.250 nan 0.000 0.478 1075 K N -0.758 119.629 120.400 -0.022 0.000 2.426 1075 K HA 0.340 4.660 4.320 0.000 0.000 0.251 1075 K C 1.182 177.783 176.600 0.001 0.000 0.941 1075 K CA -0.162 56.134 56.287 0.015 0.000 0.808 1075 K CB 1.550 34.103 32.500 0.088 0.000 1.265 1075 K HN 0.164 nan 8.250 nan 0.000 0.432 1076 T N -1.877 112.690 114.554 0.022 0.000 3.037 1076 T HA 0.096 4.446 4.350 0.000 0.000 0.251 1076 T C 0.656 175.377 174.700 0.035 0.000 1.079 1076 T CA 0.056 62.165 62.100 0.015 0.000 1.067 1076 T CB 0.212 69.087 68.868 0.012 0.000 0.948 1076 T HN 0.363 nan 8.240 nan 0.000 0.496 1077 R N 1.181 121.720 120.500 0.065 0.000 2.265 1077 R HA 0.537 4.877 4.340 0.000 0.000 0.328 1077 R C -0.743 175.652 176.300 0.158 0.000 0.969 1077 R CA -0.815 55.333 56.100 0.080 0.000 0.832 1077 R CB 0.533 30.866 30.300 0.056 0.000 1.139 1077 R HN 0.330 nan 8.270 nan 0.000 0.457 1078 I N 7.152 127.812 120.570 0.150 0.000 2.598 1078 I HA 0.029 4.199 4.170 0.000 0.000 0.284 1078 I C 0.725 176.901 176.117 0.099 0.000 1.140 1078 I CA 0.372 61.811 61.300 0.232 0.000 1.420 1078 I CB 0.343 38.419 38.000 0.127 0.000 1.387 1078 I HN 0.548 nan 8.210 nan 0.000 0.553 1079 I N 4.319 124.861 120.570 -0.046 0.000 3.264 1079 I HA 0.499 4.669 4.170 0.000 0.000 0.309 1079 I C -2.247 173.769 176.117 -0.169 0.000 1.099 1079 I CA -2.381 58.817 61.300 -0.170 0.000 0.989 1079 I CB 0.932 38.765 38.000 -0.278 0.000 1.250 1079 I HN 0.195 nan 8.210 nan 0.000 0.478 1080 P HA -0.146 nan 4.420 nan 0.000 0.216 1080 P C 1.478 178.726 177.300 -0.087 0.000 1.153 1080 P CA 1.149 64.203 63.100 -0.076 0.000 0.858 1080 P CB -0.073 31.592 31.700 -0.059 0.000 0.789 1081 R N -0.223 120.181 120.500 -0.160 0.000 2.096 1081 R HA -0.190 4.150 4.340 0.000 0.000 0.240 1081 R C 2.105 178.383 176.300 -0.036 0.000 1.139 1081 R CA 2.027 58.053 56.100 -0.124 0.000 0.952 1081 R CB -1.428 28.758 30.300 -0.190 0.000 0.854 1081 R HN 0.438 nan 8.270 nan 0.000 0.436 1082 H N -0.666 118.403 119.070 -0.002 0.000 2.457 1082 H HA -0.011 4.545 4.556 0.000 0.000 0.294 1082 H C 2.097 177.422 175.328 -0.005 0.000 1.064 1082 H CA 0.847 56.893 56.048 -0.003 0.000 1.330 1082 H CB 0.125 29.885 29.762 -0.003 0.000 1.395 1082 H HN 0.121 nan 8.280 nan 0.000 0.541 1083 L N 0.226 121.497 121.223 0.081 0.000 2.072 1083 L HA -0.156 4.184 4.340 0.000 0.000 0.205 1083 L C 2.668 179.557 176.870 0.030 0.000 1.079 1083 L CA 0.912 55.779 54.840 0.044 0.000 0.752 1083 L CB -0.194 41.878 42.059 0.021 0.000 0.906 1083 L HN 0.224 nan 8.230 nan 0.000 0.436 1084 Q N 0.732 120.545 119.800 0.022 0.000 2.050 1084 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 1084 Q C 2.166 178.181 176.000 0.024 0.000 0.980 1084 Q CA 1.823 57.636 55.803 0.016 0.000 0.840 1084 Q CB -0.355 28.388 28.738 0.007 0.000 0.898 1084 Q HN 0.424 nan 8.270 nan 0.000 0.424 1085 L N -0.111 121.137 121.223 0.041 0.000 2.042 1085 L HA -0.180 4.160 4.340 0.000 0.000 0.210 1085 L C 2.465 179.351 176.870 0.027 0.000 1.076 1085 L CA 1.119 55.983 54.840 0.039 0.000 0.749 1085 L CB -0.806 41.290 42.059 0.061 0.000 0.893 1085 L HN 0.360 nan 8.230 nan 0.000 0.432 1086 A N -0.482 122.356 122.820 0.030 0.000 1.898 1086 A HA -0.119 4.201 4.320 0.000 0.000 0.216 1086 A C 2.335 179.922 177.584 0.005 0.000 1.181 1086 A CA 1.638 53.683 52.037 0.013 0.000 0.620 1086 A CB -0.695 18.313 19.000 0.013 0.000 0.819 1086 A HN 0.181 nan 8.150 nan 0.000 0.442 1087 V N 0.720 120.637 119.914 0.006 0.000 2.323 1087 V HA -0.186 3.934 4.120 0.000 0.000 0.244 1087 V C 2.504 178.599 176.094 0.002 0.000 1.041 1087 V CA 1.897 64.197 62.300 0.000 0.000 1.025 1087 V CB -0.739 31.084 31.823 0.000 0.000 0.656 1087 V HN 0.526 nan 8.190 nan 0.000 0.451 1088 R N 0.598 121.101 120.500 0.006 0.000 2.280 1088 R HA 0.018 4.358 4.340 0.000 0.000 0.207 1088 R C 1.255 177.558 176.300 0.005 0.000 1.043 1088 R CA 0.571 56.675 56.100 0.006 0.000 1.006 1088 R CB -0.627 29.678 30.300 0.007 0.000 0.885 1088 R HN 0.497 nan 8.270 nan 0.000 0.467 1089 N N 1.170 119.873 118.700 0.005 0.000 2.280 1089 N HA -0.038 4.702 4.740 0.000 0.000 0.192 1089 N C -0.624 174.887 175.510 0.002 0.000 1.109 1089 N CA 0.308 53.361 53.050 0.004 0.000 0.855 1089 N CB 0.349 38.839 38.487 0.004 0.000 0.974 1089 N HN 0.209 nan 8.380 nan 0.000 0.482 1090 D N 0.417 120.818 120.400 0.001 0.000 2.381 1090 D HA 0.077 4.717 4.640 0.000 0.000 0.235 1090 D C 1.057 177.358 176.300 0.002 0.000 1.068 1090 D CA -0.387 53.612 54.000 -0.000 0.000 0.832 1090 D CB 1.484 42.281 40.800 -0.005 0.000 1.101 1090 D HN -0.039 nan 8.370 nan 0.000 0.515 1091 E N 2.813 123.015 120.200 0.004 0.000 2.086 1091 E HA -0.296 4.054 4.350 0.000 0.000 0.200 1091 E C 0.864 177.468 176.600 0.006 0.000 1.012 1091 E CA 1.568 57.971 56.400 0.005 0.000 0.812 1091 E CB 0.305 30.008 29.700 0.006 0.000 0.743 1091 E HN 0.658 nan 8.360 nan 0.000 0.453 1092 E N 0.183 120.387 120.200 0.007 0.000 2.046 1092 E HA -0.147 4.203 4.350 0.000 0.000 0.190 1092 E C 2.442 179.045 176.600 0.005 0.000 0.982 1092 E CA 0.798 57.203 56.400 0.010 0.000 0.800 1092 E CB -0.122 29.589 29.700 0.018 0.000 0.756 1092 E HN 0.348 nan 8.360 nan 0.000 0.449 1093 L N 1.342 122.563 121.223 -0.002 0.000 2.083 1093 L HA -0.181 4.159 4.340 0.000 0.000 0.209 1093 L C 2.425 179.292 176.870 -0.004 0.000 1.083 1093 L CA 1.009 55.844 54.840 -0.009 0.000 0.752 1093 L CB -0.402 41.645 42.059 -0.019 0.000 0.899 1093 L HN 0.158 nan 8.230 nan 0.000 0.433 1094 N N 0.475 119.174 118.700 -0.001 0.000 2.166 1094 N HA -0.240 4.500 4.740 0.000 0.000 0.186 1094 N C 1.797 177.309 175.510 0.003 0.000 1.019 1094 N CA 1.415 54.466 53.050 0.002 0.000 0.856 1094 N CB 0.023 38.512 38.487 0.003 0.000 0.993 1094 N HN 0.149 nan 8.380 nan 0.000 0.426 1095 K N -0.242 120.160 120.400 0.004 0.000 2.001 1095 K HA -0.107 4.213 4.320 0.000 0.000 0.208 1095 K C 1.946 178.549 176.600 0.006 0.000 1.048 1095 K CA 1.082 57.372 56.287 0.006 0.000 0.932 1095 K CB -0.361 32.144 32.500 0.007 0.000 0.715 1095 K HN 0.204 nan 8.250 nan 0.000 0.437 1096 L N 1.295 122.522 121.223 0.006 0.000 2.081 1096 L HA -0.129 4.211 4.340 0.000 0.000 0.212 1096 L C 1.312 178.185 176.870 0.005 0.000 1.080 1096 L CA 1.716 56.560 54.840 0.006 0.000 0.754 1096 L CB -0.098 41.964 42.059 0.004 0.000 0.893 1096 L HN 0.208 nan 8.230 nan 0.000 0.433 1097 L N -0.727 120.498 121.223 0.003 0.000 2.928 1097 L HA 0.258 4.598 4.340 0.000 0.000 0.246 1097 L C 1.941 178.814 176.870 0.005 0.000 1.239 1097 L CA 0.270 55.112 54.840 0.004 0.000 1.035 1097 L CB -0.586 41.474 42.059 0.001 0.000 1.360 1097 L HN 0.290 nan 8.230 nan 0.000 0.529 1098 G N 0.289 109.092 108.800 0.005 0.000 2.448 1098 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 1098 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 1098 G C 1.474 176.377 174.900 0.006 0.000 1.127 1098 G CA 0.273 45.376 45.100 0.005 0.000 0.766 1098 G HN 0.353 nan 8.290 nan 0.000 0.552 1099 R N -0.504 120.000 120.500 0.006 0.000 2.633 1099 R HA 0.346 4.686 4.340 0.000 0.000 0.348 1099 R C -0.804 175.500 176.300 0.007 0.000 1.100 1099 R CA -0.229 55.875 56.100 0.007 0.000 1.068 1099 R CB 1.106 31.410 30.300 0.008 0.000 1.351 1099 R HN 0.145 nan 8.270 nan 0.000 0.575 1100 V N 0.473 120.391 119.914 0.006 0.000 2.581 1100 V HA 0.342 4.462 4.120 0.000 0.000 0.303 1100 V C 0.149 176.246 176.094 0.005 0.000 1.041 1100 V CA -0.508 61.796 62.300 0.006 0.000 0.907 1100 V CB 2.211 34.038 31.823 0.007 0.000 0.994 1100 V HN 0.063 nan 8.190 nan 0.000 0.442 1101 T N 5.400 119.957 114.554 0.004 0.000 2.792 1101 T HA 0.588 4.938 4.350 0.000 0.000 0.280 1101 T C -0.307 174.395 174.700 0.002 0.000 0.990 1101 T CA -0.117 61.984 62.100 0.003 0.000 0.960 1101 T CB 0.839 69.708 68.868 0.002 0.000 0.939 1101 T HN 0.369 nan 8.240 nan 0.000 0.439 1102 I N 3.140 123.710 120.570 0.000 0.000 2.304 1102 I HA 0.422 4.592 4.170 0.000 0.000 0.291 1102 I C 0.910 177.024 176.117 -0.005 0.000 1.018 1102 I CA -0.837 60.462 61.300 -0.002 0.000 1.260 1102 I CB 0.979 38.978 38.000 -0.002 0.000 1.390 1102 I HN 0.674 nan 8.210 nan 0.000 0.475 1103 A N 6.096 128.912 122.820 -0.006 0.000 2.498 1103 A HA 0.100 4.420 4.320 0.000 0.000 0.239 1103 A C 0.862 178.436 177.584 -0.015 0.000 1.068 1103 A CA 0.070 52.102 52.037 -0.009 0.000 0.766 1103 A CB 0.200 19.196 19.000 -0.007 0.000 1.003 1103 A HN 0.832 nan 8.150 nan 0.000 0.497 1104 Q N -0.035 119.756 119.800 -0.017 0.000 2.481 1104 Q HA -0.207 4.133 4.340 0.000 0.000 0.272 1104 Q C 1.009 176.991 176.000 -0.031 0.000 1.157 1104 Q CA 1.290 57.078 55.803 -0.024 0.000 0.935 1104 Q CB -2.007 26.713 28.738 -0.030 0.000 1.338 1104 Q HN 1.242 nan 8.270 nan 0.000 0.494 1105 G N -0.916 107.871 108.800 -0.022 0.000 2.719 1105 G HA2 0.362 4.322 3.960 0.000 0.000 0.211 1105 G HA3 0.362 4.322 3.960 0.000 0.000 0.211 1105 G C 0.889 175.781 174.900 -0.014 0.000 1.140 1105 G CA 1.010 46.098 45.100 -0.021 0.000 0.790 1105 G HN 0.899 nan 8.290 nan 0.000 0.529 1106 G N -0.852 107.942 108.800 -0.011 0.000 2.601 1106 G HA2 0.090 4.050 3.960 0.000 0.000 0.252 1106 G HA3 0.090 4.050 3.960 0.000 0.000 0.252 1106 G C 0.125 175.025 174.900 -0.001 0.000 1.294 1106 G CA 0.768 45.864 45.100 -0.006 0.000 0.912 1106 G HN 1.522 nan 8.290 nan 0.000 0.574 1107 V N -2.754 117.162 119.914 0.002 0.000 3.164 1107 V HA 0.854 4.974 4.120 0.000 0.000 0.313 1107 V C 0.695 176.794 176.094 0.008 0.000 1.188 1107 V CA -1.303 61.000 62.300 0.004 0.000 1.058 1107 V CB 1.669 33.494 31.823 0.003 0.000 1.110 1107 V HN 1.076 nan 8.190 nan 0.000 0.453 1108 L N 1.487 122.714 121.223 0.008 0.000 2.349 1108 L HA 0.448 4.788 4.340 0.000 0.000 0.275 1108 L C -2.166 174.709 176.870 0.008 0.000 1.115 1108 L CA -1.364 53.482 54.840 0.009 0.000 0.820 1108 L CB 0.907 42.971 42.059 0.008 0.000 1.135 1108 L HN 0.530 nan 8.230 nan 0.000 0.445 1109 P HA 0.122 nan 4.420 nan 0.000 0.265 1109 P C -1.038 176.266 177.300 0.006 0.000 1.222 1109 P CA 0.205 63.309 63.100 0.007 0.000 0.767 1109 P CB 0.336 32.041 31.700 0.008 0.000 0.801 1110 N N 3.286 121.989 118.700 0.005 0.000 2.648 1110 N HA 0.290 5.030 4.740 0.000 0.000 0.272 1110 N C -1.792 173.720 175.510 0.003 0.000 1.118 1110 N CA -0.348 52.705 53.050 0.004 0.000 0.973 1110 N CB 0.777 39.266 38.487 0.004 0.000 1.565 1110 N HN 0.095 nan 8.380 nan 0.000 0.542 1111 I N 1.971 122.543 120.570 0.003 0.000 2.406 1111 I HA 0.335 4.505 4.170 0.000 0.000 0.290 1111 I C 0.113 176.232 176.117 0.002 0.000 0.999 1111 I CA -1.014 60.287 61.300 0.003 0.000 1.124 1111 I CB 1.786 39.787 38.000 0.003 0.000 1.289 1111 I HN 0.304 nan 8.210 nan 0.000 0.441 1112 Q N 3.781 123.582 119.800 0.002 0.000 2.269 1112 Q HA -0.022 4.318 4.340 0.000 0.000 0.300 1112 Q C 1.465 177.466 176.000 0.002 0.000 1.070 1112 Q CA 0.294 56.099 55.803 0.002 0.000 0.957 1112 Q CB 0.876 29.615 28.738 0.002 0.000 1.131 1112 Q HN 0.958 nan 8.270 nan 0.000 0.377 1113 S N 2.128 117.829 115.700 0.002 0.000 2.380 1113 S HA -0.233 4.237 4.470 0.000 0.000 0.229 1113 S C 1.709 176.310 174.600 0.001 0.000 1.050 1113 S CA 1.700 59.901 58.200 0.002 0.000 1.100 1113 S CB -0.740 62.461 63.200 0.002 0.000 0.984 1113 S HN 0.522 nan 8.310 nan 0.000 0.434 1114 V N 1.311 121.226 119.914 0.001 0.000 3.099 1114 V HA 0.012 4.132 4.120 0.000 0.000 0.269 1114 V C 1.695 177.790 176.094 0.001 0.000 1.150 1114 V CA 1.584 63.885 62.300 0.001 0.000 1.165 1114 V CB -0.747 31.077 31.823 0.001 0.000 0.756 1114 V HN 0.609 nan 8.190 nan 0.000 0.527 1115 L N -1.131 120.093 121.223 0.001 0.000 2.590 1115 L HA 0.284 4.624 4.340 0.000 0.000 0.227 1115 L C 0.900 177.771 176.870 0.001 0.000 1.099 1115 L CA -0.143 54.698 54.840 0.001 0.000 0.872 1115 L CB 0.108 42.168 42.059 0.002 0.000 1.088 1115 L HN 0.193 nan 8.230 nan 0.000 0.479 1116 L N 1.324 122.548 121.223 0.001 0.000 2.472 1116 L HA 0.186 4.526 4.340 0.000 0.000 0.260 1116 L C -1.429 175.442 176.870 0.001 0.000 1.209 1116 L CA -1.655 53.186 54.840 0.001 0.000 0.817 1116 L CB 0.000 42.060 42.059 0.001 0.000 1.106 1116 L HN -0.050 nan 8.230 nan 0.000 0.479 1117 P HA -0.021 nan 4.420 nan 0.000 0.266 1117 P C -0.271 177.029 177.300 0.001 0.000 1.193 1117 P CA -0.016 63.084 63.100 0.001 0.000 0.770 1117 P CB 0.598 32.298 31.700 0.001 0.000 0.836 1118 K N 1.258 121.658 120.400 0.001 0.000 2.152 1118 K HA -0.126 4.194 4.320 0.000 0.000 0.206 1118 K C 0.694 177.294 176.600 0.001 0.000 1.048 1118 K CA 0.896 57.184 56.287 0.001 0.000 0.933 1118 K CB -0.223 32.278 32.500 0.001 0.000 0.721 1118 K HN 0.478 nan 8.250 nan 0.000 0.447 1119 K N 0.000 120.401 120.400 0.001 0.000 2.780 1119 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1119 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1119 K CB 0.000 32.501 32.500 0.001 0.000 1.064 1119 K HN 0.000 nan 8.250 nan 0.000 0.543