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 1p3g_1_G DATA FIRST_RESID 1012 DATA SEQUENCE AKAKTRSSRA GLQFPVGRVH RLLRKGNYAE RVGAGAPVYL AAVLEYLTAE DATA SEQUENCE ILELAGNAAR DNKKTRIIPR HLQLAVRNDE ELNKLLGRVT IAQGGVLPNI DATA SEQUENCE QSVLLPKK 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 1012 A HA 0.000 nan 4.320 nan 0.000 0.244 1012 A C 0.000 177.586 177.584 0.004 0.000 1.274 1012 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1012 A CB 0.000 19.002 19.000 0.003 0.000 0.831 1013 K N -0.837 119.566 120.400 0.004 0.000 6.490 1013 K HA 0.309 4.629 4.320 0.000 0.000 0.811 1013 K C -0.539 176.063 176.600 0.005 0.000 2.112 1013 K CA 1.346 57.636 56.287 0.005 0.000 1.664 1013 K CB -1.968 30.535 32.500 0.005 0.000 2.161 1013 K HN 2.304 nan 8.250 nan 0.000 0.289 1014 A N 1.511 124.335 122.820 0.006 0.000 2.158 1014 A HA 0.498 4.818 4.320 0.000 0.000 0.289 1014 A C -1.342 176.247 177.584 0.008 0.000 0.995 1014 A CA -0.744 51.297 52.037 0.007 0.000 0.915 1014 A CB 0.818 19.821 19.000 0.005 0.000 1.002 1014 A HN 0.365 nan 8.150 nan 0.000 0.343 1015 K N 1.609 122.016 120.400 0.010 0.000 2.159 1015 K HA 0.695 5.015 4.320 0.000 0.000 0.266 1015 K C 0.739 177.349 176.600 0.016 0.000 0.975 1015 K CA 0.504 56.798 56.287 0.013 0.000 0.865 1015 K CB 1.108 33.616 32.500 0.013 0.000 1.087 1015 K HN 1.067 nan 8.250 nan 0.000 0.446 1016 T N 1.093 115.657 114.554 0.018 0.000 2.926 1016 T HA 0.118 4.468 4.350 0.000 0.000 0.307 1016 T C 1.120 175.837 174.700 0.029 0.000 1.059 1016 T CA -0.022 62.091 62.100 0.023 0.000 1.122 1016 T CB 0.736 69.618 68.868 0.023 0.000 0.972 1016 T HN 0.671 nan 8.240 nan 0.000 0.545 1017 R N 1.413 121.936 120.500 0.037 0.000 2.081 1017 R HA -0.072 4.268 4.340 0.000 0.000 0.235 1017 R C 2.904 179.233 176.300 0.048 0.000 1.131 1017 R CA 1.602 57.730 56.100 0.046 0.000 0.960 1017 R CB -0.571 29.766 30.300 0.061 0.000 0.856 1017 R HN 0.745 nan 8.270 nan 0.000 0.436 1018 S N 0.467 116.199 115.700 0.053 0.000 2.383 1018 S HA -0.152 4.318 4.470 0.000 0.000 0.229 1018 S C 2.025 176.654 174.600 0.047 0.000 1.030 1018 S CA 1.756 59.991 58.200 0.060 0.000 1.002 1018 S CB -0.142 63.099 63.200 0.070 0.000 0.829 1018 S HN 0.489 nan 8.310 nan 0.000 0.467 1019 S N 2.006 117.728 115.700 0.037 0.000 2.383 1019 S HA -0.015 4.455 4.470 0.000 0.000 0.227 1019 S C 1.769 176.383 174.600 0.024 0.000 1.026 1019 S CA 0.467 58.684 58.200 0.029 0.000 0.981 1019 S CB -0.326 62.888 63.200 0.024 0.000 0.818 1019 S HN 0.429 nan 8.310 nan 0.000 0.472 1020 R N 1.778 122.294 120.500 0.025 0.000 2.073 1020 R HA 0.108 4.448 4.340 0.000 0.000 0.234 1020 R C 2.534 178.845 176.300 0.019 0.000 1.134 1020 R CA 1.326 57.438 56.100 0.021 0.000 0.952 1020 R CB -0.696 29.619 30.300 0.024 0.000 0.850 1020 R HN 0.544 nan 8.270 nan 0.000 0.433 1021 A N 0.435 123.269 122.820 0.023 0.000 2.206 1021 A HA 0.149 4.469 4.320 0.000 0.000 0.211 1021 A C 1.259 178.848 177.584 0.008 0.000 1.158 1021 A CA 0.745 52.790 52.037 0.015 0.000 0.761 1021 A CB -0.301 18.712 19.000 0.021 0.000 0.801 1021 A HN 0.486 nan 8.150 nan 0.000 0.473 1022 G N -0.845 107.965 108.800 0.016 0.000 2.298 1022 G HA2 -0.200 3.760 3.960 0.000 0.000 0.287 1022 G HA3 -0.200 3.760 3.960 0.000 0.000 0.287 1022 G C -0.189 174.723 174.900 0.021 0.000 1.075 1022 G CA 0.591 45.700 45.100 0.015 0.000 0.960 1022 G HN 0.505 nan 8.290 nan 0.000 0.502 1023 L N -1.242 120.005 121.223 0.039 0.000 2.323 1023 L HA 0.512 4.852 4.340 0.000 0.000 0.265 1023 L C 1.237 178.169 176.870 0.102 0.000 1.012 1023 L CA -1.299 53.579 54.840 0.063 0.000 0.820 1023 L CB 1.551 43.651 42.059 0.069 0.000 1.334 1023 L HN -0.011 nan 8.230 nan 0.000 0.427 1024 Q N 0.476 120.372 119.800 0.159 0.000 2.250 1024 Q HA 0.175 4.515 4.340 0.000 0.000 0.200 1024 Q C -0.073 176.081 176.000 0.257 0.000 0.941 1024 Q CA 0.747 56.666 55.803 0.192 0.000 0.872 1024 Q CB 0.206 29.081 28.738 0.228 0.000 0.965 1024 Q HN 0.330 nan 8.270 nan 0.000 0.480 1025 F N 2.912 122.871 119.950 0.016 0.000 2.459 1025 F HA 0.153 4.680 4.527 -0.000 0.000 0.346 1025 F C -1.617 174.197 175.800 0.023 0.000 1.128 1025 F CA -2.631 55.380 58.000 0.019 0.000 1.268 1025 F CB 0.188 39.201 39.000 0.022 0.000 1.161 1025 F HN -0.088 nan 8.300 nan 0.000 0.583 1026 P HA 0.067 nan 4.420 nan 0.000 0.273 1026 P C 0.626 177.987 177.300 0.102 0.000 1.428 1026 P CA 0.202 63.340 63.100 0.064 0.000 0.995 1026 P CB 0.697 32.395 31.700 -0.003 0.000 1.286 1027 V N 4.252 124.232 119.914 0.109 0.000 2.332 1027 V HA -0.197 3.923 4.120 0.000 0.000 0.248 1027 V C 2.777 178.948 176.094 0.129 0.000 1.055 1027 V CA 2.748 65.118 62.300 0.116 0.000 1.038 1027 V CB -1.540 30.344 31.823 0.102 0.000 0.651 1027 V HN 0.554 nan 8.190 nan 0.000 0.450 1028 G N -0.489 108.371 108.800 0.099 0.000 2.442 1028 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 1028 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 1028 G C 1.734 176.691 174.900 0.095 0.000 1.141 1028 G CA 1.045 46.198 45.100 0.088 0.000 0.763 1028 G HN 0.465 nan 8.290 nan 0.000 0.554 1029 R N -0.213 120.334 120.500 0.078 0.000 2.073 1029 R HA 0.035 4.375 4.340 0.000 0.000 0.229 1029 R C 2.606 178.967 176.300 0.101 0.000 1.120 1029 R CA 1.147 57.290 56.100 0.070 0.000 0.967 1029 R CB -0.359 29.964 30.300 0.038 0.000 0.862 1029 R HN 0.215 nan 8.270 nan 0.000 0.436 1030 V N 0.930 120.912 119.914 0.114 0.000 2.332 1030 V HA -0.274 3.846 4.120 0.000 0.000 0.248 1030 V C 2.438 178.614 176.094 0.137 0.000 1.055 1030 V CA 2.114 64.481 62.300 0.113 0.000 1.038 1030 V CB -0.828 31.059 31.823 0.107 0.000 0.651 1030 V HN 0.494 nan 8.190 nan 0.000 0.450 1031 H N 0.450 119.552 119.070 0.053 0.000 2.353 1031 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 1031 H C 2.504 177.865 175.328 0.055 0.000 1.090 1031 H CA 2.189 58.266 56.048 0.050 0.000 1.327 1031 H CB -0.091 29.697 29.762 0.043 0.000 1.383 1031 H HN 0.277 nan 8.280 nan 0.000 0.508 1032 R N 0.043 120.672 120.500 0.215 0.000 2.073 1032 R HA -0.084 4.256 4.340 0.000 0.000 0.234 1032 R C 2.649 179.033 176.300 0.139 0.000 1.134 1032 R CA 1.317 57.492 56.100 0.125 0.000 0.952 1032 R CB -0.162 30.177 30.300 0.065 0.000 0.850 1032 R HN 0.297 nan 8.270 nan 0.000 0.433 1033 L N 0.580 121.885 121.223 0.138 0.000 2.141 1033 L HA -0.174 4.166 4.340 0.000 0.000 0.209 1033 L C 2.378 179.380 176.870 0.221 0.000 1.094 1033 L CA 0.877 55.805 54.840 0.147 0.000 0.763 1033 L CB -0.312 41.821 42.059 0.123 0.000 0.908 1033 L HN 0.262 nan 8.230 nan 0.000 0.437 1034 L N -0.685 120.660 121.223 0.202 0.000 2.027 1034 L HA -0.170 4.170 4.340 0.000 0.000 0.206 1034 L C 2.890 179.953 176.870 0.322 0.000 1.074 1034 L CA 1.228 56.215 54.840 0.246 0.000 0.745 1034 L CB -0.389 41.714 42.059 0.074 0.000 0.898 1034 L HN 0.201 nan 8.230 nan 0.000 0.433 1035 R N 0.504 121.145 120.500 0.235 0.000 2.075 1035 R HA -0.166 4.174 4.340 0.000 0.000 0.230 1035 R C 2.014 178.379 176.300 0.109 0.000 1.140 1035 R CA 1.425 57.630 56.100 0.174 0.000 0.928 1035 R CB -0.333 30.061 30.300 0.157 0.000 0.834 1035 R HN 0.251 nan 8.270 nan 0.000 0.429 1036 K N 0.216 120.671 120.400 0.092 0.000 2.574 1036 K HA -0.027 4.293 4.320 0.000 0.000 0.193 1036 K C 1.588 178.186 176.600 -0.002 0.000 1.035 1036 K CA 0.656 56.967 56.287 0.039 0.000 0.982 1036 K CB 0.151 32.674 32.500 0.039 0.000 0.795 1036 K HN 0.343 nan 8.250 nan 0.000 0.491 1037 G N 0.678 109.479 108.800 0.003 0.000 2.744 1037 G HA2 -0.093 3.867 3.960 0.000 0.000 0.211 1037 G HA3 -0.093 3.867 3.960 0.000 0.000 0.211 1037 G C -0.214 174.311 174.900 -0.625 0.000 1.146 1037 G CA -0.346 44.603 45.100 -0.250 0.000 0.787 1037 G HN 0.419 nan 8.290 nan 0.000 0.534 1038 N N -1.141 117.359 118.700 -0.334 0.000 2.688 1038 N HA -0.180 4.560 4.740 0.000 0.000 0.261 1038 N C -0.264 175.013 175.510 -0.389 0.000 1.116 1038 N CA 0.220 53.108 53.050 -0.271 0.000 0.689 1038 N CB -0.996 37.356 38.487 -0.224 0.000 0.882 1038 N HN 0.502 nan 8.380 nan 0.000 0.554 1039 Y N -0.789 119.518 120.300 0.011 0.000 2.483 1039 Y HA 0.559 5.109 4.550 0.000 0.000 0.258 1039 Y C 1.059 176.960 175.900 0.001 0.000 1.083 1039 Y CA 0.432 58.535 58.100 0.005 0.000 1.283 1039 Y CB 0.955 39.417 38.460 0.002 0.000 1.178 1039 Y HN 0.447 nan 8.280 nan 0.000 0.515 1040 A N -0.608 122.292 122.820 0.132 0.000 2.566 1040 A HA 0.400 4.720 4.320 0.000 0.000 0.290 1040 A C 0.086 177.703 177.584 0.055 0.000 1.071 1040 A CA -0.603 51.480 52.037 0.078 0.000 0.658 1040 A CB 0.695 19.739 19.000 0.075 0.000 1.285 1040 A HN -0.070 nan 8.150 nan 0.000 0.427 1041 E N 0.302 120.525 120.200 0.038 0.000 2.047 1041 E HA -0.063 4.287 4.350 0.000 0.000 0.191 1041 E C 0.388 177.013 176.600 0.042 0.000 0.987 1041 E CA 1.163 57.582 56.400 0.031 0.000 0.799 1041 E CB 0.052 29.765 29.700 0.022 0.000 0.752 1041 E HN 0.516 nan 8.360 nan 0.000 0.449 1042 R N -0.411 120.115 120.500 0.044 0.000 2.854 1042 R HA 0.585 4.925 4.340 0.000 0.000 0.271 1042 R C -0.936 175.395 176.300 0.052 0.000 0.996 1042 R CA -0.693 55.438 56.100 0.051 0.000 0.961 1042 R CB 2.491 32.814 30.300 0.038 0.000 1.182 1042 R HN -0.199 nan 8.270 nan 0.000 0.479 1043 V N 1.140 121.094 119.914 0.066 0.000 2.482 1043 V HA 0.361 4.481 4.120 0.000 0.000 0.295 1043 V C 0.506 176.603 176.094 0.004 0.000 1.026 1043 V CA -0.935 61.378 62.300 0.022 0.000 0.856 1043 V CB 1.658 33.495 31.823 0.022 0.000 1.001 1043 V HN 0.988 nan 8.190 nan 0.000 0.424 1044 G N 2.721 111.500 108.800 -0.034 0.000 2.699 1044 G HA2 0.392 4.352 3.960 0.000 0.000 0.246 1044 G HA3 0.392 4.352 3.960 0.000 0.000 0.246 1044 G C 1.076 175.949 174.900 -0.044 0.000 1.219 1044 G CA 0.275 45.363 45.100 -0.021 0.000 0.866 1044 G HN 1.060 nan 8.290 nan 0.000 0.572 1045 A N 0.024 122.853 122.820 0.016 0.000 1.968 1045 A HA 0.170 4.490 4.320 0.000 0.000 0.217 1045 A C 2.504 180.093 177.584 0.008 0.000 1.169 1045 A CA 1.968 54.033 52.037 0.047 0.000 0.638 1045 A CB -0.605 18.438 19.000 0.072 0.000 0.812 1045 A HN 0.976 nan 8.150 nan 0.000 0.446 1046 G N -0.589 108.213 108.800 0.002 0.000 2.430 1046 G HA2 0.135 4.095 3.960 0.000 0.000 0.216 1046 G HA3 0.135 4.095 3.960 0.000 0.000 0.216 1046 G C 1.682 176.594 174.900 0.021 0.000 1.146 1046 G CA 1.140 46.256 45.100 0.026 0.000 0.793 1046 G HN 0.686 nan 8.290 nan 0.000 0.537 1047 A N 2.144 124.932 122.820 -0.053 0.000 1.884 1047 A HA -0.078 4.242 4.320 0.000 0.000 0.219 1047 A C 1.033 178.587 177.584 -0.050 0.000 1.197 1047 A CA 2.235 54.224 52.037 -0.080 0.000 0.637 1047 A CB -1.344 17.570 19.000 -0.144 0.000 0.827 1047 A HN 0.422 nan 8.150 nan 0.000 0.450 1048 P HA -0.077 nan 4.420 nan 0.000 0.220 1048 P C 1.580 178.902 177.300 0.037 0.000 1.148 1048 P CA 1.450 64.516 63.100 -0.056 0.000 0.803 1048 P CB -0.173 31.460 31.700 -0.112 0.000 0.782 1049 V N -0.668 119.276 119.914 0.049 0.000 2.255 1049 V HA -0.234 3.886 4.120 0.000 0.000 0.243 1049 V C 2.646 178.787 176.094 0.080 0.000 1.038 1049 V CA 1.669 64.008 62.300 0.066 0.000 1.008 1049 V CB -1.507 30.352 31.823 0.059 0.000 0.645 1049 V HN -0.030 nan 8.190 nan 0.000 0.449 1050 Y N 0.160 120.442 120.300 -0.031 0.000 2.128 1050 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 1050 Y C 2.351 178.226 175.900 -0.042 0.000 1.154 1050 Y CA 2.085 60.161 58.100 -0.040 0.000 1.149 1050 Y CB -0.074 38.358 38.460 -0.047 0.000 0.976 1050 Y HN 0.241 nan 8.280 nan 0.000 0.505 1051 L N 0.379 121.744 121.223 0.237 0.000 2.141 1051 L HA -0.065 4.275 4.340 0.000 0.000 0.209 1051 L C 2.277 179.193 176.870 0.077 0.000 1.094 1051 L CA 2.025 56.949 54.840 0.139 0.000 0.763 1051 L CB -1.124 40.965 42.059 0.050 0.000 0.908 1051 L HN 0.231 nan 8.230 nan 0.000 0.437 1052 A N -0.521 122.343 122.820 0.073 0.000 1.929 1052 A HA 0.042 4.362 4.320 0.000 0.000 0.216 1052 A C 2.449 180.008 177.584 -0.042 0.000 1.176 1052 A CA 1.345 53.431 52.037 0.082 0.000 0.628 1052 A CB -0.993 18.090 19.000 0.139 0.000 0.816 1052 A HN 0.547 nan 8.150 nan 0.000 0.444 1053 A N -0.444 122.342 122.820 -0.056 0.000 1.933 1053 A HA -0.016 4.304 4.320 0.000 0.000 0.218 1053 A C 2.171 179.671 177.584 -0.141 0.000 1.175 1053 A CA 1.808 53.767 52.037 -0.130 0.000 0.628 1053 A CB -0.813 18.073 19.000 -0.189 0.000 0.814 1053 A HN 0.378 nan 8.150 nan 0.000 0.444 1054 V N -0.089 119.772 119.914 -0.087 0.000 2.515 1054 V HA -0.193 3.927 4.120 0.000 0.000 0.250 1054 V C 2.467 178.537 176.094 -0.039 0.000 1.058 1054 V CA 1.698 63.988 62.300 -0.017 0.000 1.064 1054 V CB -0.623 31.236 31.823 0.060 0.000 0.675 1054 V HN 0.554 nan 8.190 nan 0.000 0.461 1055 L N -0.325 120.817 121.223 -0.136 0.000 2.109 1055 L HA -0.117 4.223 4.340 0.000 0.000 0.207 1055 L C 2.536 179.034 176.870 -0.620 0.000 1.086 1055 L CA 1.530 56.239 54.840 -0.218 0.000 0.760 1055 L CB -0.440 41.592 42.059 -0.045 0.000 0.910 1055 L HN 0.390 nan 8.230 nan 0.000 0.437 1056 E N -0.139 119.487 120.200 -0.956 0.000 2.047 1056 E HA -0.280 4.070 4.350 0.000 0.000 0.191 1056 E C 2.210 178.560 176.600 -0.417 0.000 0.987 1056 E CA 1.275 56.994 56.400 -1.135 0.000 0.799 1056 E CB -0.158 29.075 29.700 -0.778 0.000 0.752 1056 E HN 0.412 nan 8.360 nan 0.000 0.449 1057 Y N 1.328 121.434 120.300 -0.324 0.000 2.128 1057 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 1057 Y C 1.903 177.721 175.900 -0.137 0.000 1.154 1057 Y CA 1.752 59.741 58.100 -0.185 0.000 1.149 1057 Y CB -0.398 37.971 38.460 -0.151 0.000 0.976 1057 Y HN 0.040 nan 8.280 nan 0.000 0.505 1058 L N -0.833 120.186 121.223 -0.340 0.000 2.093 1058 L HA -0.222 4.118 4.340 0.000 0.000 0.208 1058 L C 2.341 179.044 176.870 -0.279 0.000 1.085 1058 L CA 1.806 56.425 54.840 -0.368 0.000 0.755 1058 L CB -0.837 41.151 42.059 -0.119 0.000 0.904 1058 L HN 0.227 nan 8.230 nan 0.000 0.435 1059 T N -0.219 114.215 114.554 -0.201 0.000 2.788 1059 T HA -0.152 4.198 4.350 0.000 0.000 0.268 1059 T C 1.973 176.612 174.700 -0.102 0.000 1.044 1059 T CA 1.279 63.329 62.100 -0.082 0.000 1.139 1059 T CB -0.152 68.743 68.868 0.045 0.000 0.867 1059 T HN 0.450 nan 8.240 nan 0.000 0.454 1060 A N 1.348 124.067 122.820 -0.169 0.000 1.898 1060 A HA -0.069 4.251 4.320 0.000 0.000 0.216 1060 A C 2.193 179.673 177.584 -0.174 0.000 1.181 1060 A CA 1.813 53.772 52.037 -0.132 0.000 0.620 1060 A CB -0.594 18.336 19.000 -0.117 0.000 0.819 1060 A HN 0.431 nan 8.150 nan 0.000 0.442 1061 E N 0.420 120.425 120.200 -0.324 0.000 2.070 1061 E HA -0.185 4.165 4.350 0.000 0.000 0.197 1061 E C 1.703 178.207 176.600 -0.160 0.000 1.004 1061 E CA 1.778 57.997 56.400 -0.300 0.000 0.805 1061 E CB -0.351 29.054 29.700 -0.492 0.000 0.744 1061 E HN 0.652 nan 8.360 nan 0.000 0.451 1062 I N -0.243 120.247 120.570 -0.132 0.000 2.233 1062 I HA -0.221 3.949 4.170 0.000 0.000 0.243 1062 I C 2.305 178.398 176.117 -0.040 0.000 1.093 1062 I CA 0.686 61.945 61.300 -0.068 0.000 1.380 1062 I CB -0.237 37.735 38.000 -0.046 0.000 1.067 1062 I HN 0.141 nan 8.210 nan 0.000 0.413 1063 L N 0.569 121.771 121.223 -0.035 0.000 2.079 1063 L HA -0.243 4.097 4.340 0.000 0.000 0.210 1063 L C 2.616 179.474 176.870 -0.020 0.000 1.081 1063 L CA 1.408 56.240 54.840 -0.012 0.000 0.752 1063 L CB -0.561 41.498 42.059 -0.001 0.000 0.896 1063 L HN 0.273 nan 8.230 nan 0.000 0.433 1064 E N 0.801 120.979 120.200 -0.037 0.000 2.077 1064 E HA -0.214 4.136 4.350 0.000 0.000 0.193 1064 E C 2.110 178.691 176.600 -0.031 0.000 0.989 1064 E CA 1.551 57.930 56.400 -0.034 0.000 0.800 1064 E CB -0.281 29.393 29.700 -0.043 0.000 0.746 1064 E HN 0.405 nan 8.360 nan 0.000 0.452 1065 L N -0.229 120.973 121.223 -0.034 0.000 2.072 1065 L HA 0.011 4.351 4.340 0.000 0.000 0.205 1065 L C 2.533 179.391 176.870 -0.021 0.000 1.079 1065 L CA 0.983 55.807 54.840 -0.027 0.000 0.752 1065 L CB -0.526 41.517 42.059 -0.027 0.000 0.906 1065 L HN 0.238 nan 8.230 nan 0.000 0.436 1066 A N 0.216 123.030 122.820 -0.009 0.000 2.015 1066 A HA -0.091 4.229 4.320 0.000 0.000 0.219 1066 A C 2.360 179.932 177.584 -0.020 0.000 1.163 1066 A CA 1.538 53.582 52.037 0.013 0.000 0.646 1066 A CB -1.097 17.929 19.000 0.043 0.000 0.806 1066 A HN 0.443 nan 8.150 nan 0.000 0.448 1067 G N 0.343 109.128 108.800 -0.026 0.000 2.421 1067 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 1067 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 1067 G C 1.371 176.225 174.900 -0.077 0.000 1.171 1067 G CA 0.984 46.058 45.100 -0.043 0.000 0.775 1067 G HN 0.543 nan 8.290 nan 0.000 0.543 1068 N N 1.403 120.066 118.700 -0.061 0.000 2.205 1068 N HA -0.094 4.646 4.740 0.000 0.000 0.186 1068 N C 2.380 177.832 175.510 -0.098 0.000 1.015 1068 N CA 1.251 54.262 53.050 -0.065 0.000 0.862 1068 N CB -0.446 38.015 38.487 -0.043 0.000 0.986 1068 N HN 0.333 nan 8.380 nan 0.000 0.429 1069 A N 0.697 123.448 122.820 -0.116 0.000 2.015 1069 A HA 0.139 4.459 4.320 0.000 0.000 0.219 1069 A C 2.334 179.707 177.584 -0.353 0.000 1.163 1069 A CA 1.548 53.494 52.037 -0.152 0.000 0.646 1069 A CB -0.460 18.495 19.000 -0.075 0.000 0.806 1069 A HN 0.315 nan 8.150 nan 0.000 0.448 1070 A N -0.179 122.364 122.820 -0.462 0.000 1.872 1070 A HA -0.076 4.244 4.320 0.000 0.000 0.214 1070 A C 2.240 179.661 177.584 -0.271 0.000 1.187 1070 A CA 1.409 53.072 52.037 -0.623 0.000 0.614 1070 A CB -0.508 18.262 19.000 -0.382 0.000 0.826 1070 A HN 0.512 nan 8.150 nan 0.000 0.442 1071 R N 0.015 120.417 120.500 -0.163 0.000 2.080 1071 R HA -0.200 4.141 4.340 0.000 0.000 0.236 1071 R C 1.199 177.448 176.300 -0.084 0.000 1.137 1071 R CA 2.080 58.124 56.100 -0.093 0.000 0.943 1071 R CB -0.583 29.678 30.300 -0.065 0.000 0.846 1071 R HN 0.403 nan 8.270 nan 0.000 0.431 1072 D N 0.295 120.641 120.400 -0.090 0.000 2.357 1072 D HA -0.133 4.507 4.640 0.000 0.000 0.216 1072 D C 0.611 176.878 176.300 -0.055 0.000 0.973 1072 D CA 0.913 54.875 54.000 -0.062 0.000 0.912 1072 D CB -0.210 40.557 40.800 -0.055 0.000 0.900 1072 D HN 0.316 nan 8.370 nan 0.000 0.501 1073 N N 0.494 119.146 118.700 -0.079 0.000 2.234 1073 N HA -0.010 4.730 4.740 0.000 0.000 0.227 1073 N C -0.210 175.290 175.510 -0.017 0.000 1.151 1073 N CA -0.051 52.979 53.050 -0.033 0.000 0.865 1073 N CB 0.709 39.193 38.487 -0.006 0.000 1.066 1073 N HN -0.049 nan 8.380 nan 0.000 0.515 1074 K N 0.240 120.622 120.400 -0.030 0.000 3.129 1074 K HA -0.179 4.141 4.320 0.000 0.000 0.273 1074 K C -0.420 176.176 176.600 -0.006 0.000 1.123 1074 K CA 0.899 57.177 56.287 -0.015 0.000 0.800 1074 K CB -1.858 30.641 32.500 -0.003 0.000 1.238 1074 K HN 0.402 nan 8.250 nan 0.000 0.492 1075 K N -0.365 120.023 120.400 -0.021 0.000 2.318 1075 K HA 0.346 4.667 4.320 0.000 0.000 0.249 1075 K C 1.272 177.867 176.600 -0.008 0.000 0.942 1075 K CA -0.006 56.288 56.287 0.012 0.000 0.808 1075 K CB 1.506 34.058 32.500 0.087 0.000 1.189 1075 K HN 0.156 nan 8.250 nan 0.000 0.428 1076 T N -1.799 112.766 114.554 0.019 0.000 3.015 1076 T HA 0.085 4.435 4.350 0.000 0.000 0.250 1076 T C 0.711 175.431 174.700 0.033 0.000 1.057 1076 T CA 0.007 62.114 62.100 0.012 0.000 1.066 1076 T CB 0.235 69.109 68.868 0.010 0.000 0.959 1076 T HN 0.383 nan 8.240 nan 0.000 0.488 1077 R N 1.381 121.921 120.500 0.066 0.000 2.255 1077 R HA 0.512 4.852 4.340 0.000 0.000 0.326 1077 R C -0.698 175.697 176.300 0.158 0.000 0.986 1077 R CA -0.768 55.380 56.100 0.079 0.000 0.847 1077 R CB 0.412 30.745 30.300 0.056 0.000 1.111 1077 R HN 0.335 nan 8.270 nan 0.000 0.452 1078 I N 7.537 128.198 120.570 0.151 0.000 2.581 1078 I HA 0.030 4.200 4.170 0.000 0.000 0.285 1078 I C 0.762 176.955 176.117 0.126 0.000 1.129 1078 I CA 0.280 61.732 61.300 0.254 0.000 1.397 1078 I CB 0.144 38.227 38.000 0.138 0.000 1.399 1078 I HN 0.551 nan 8.210 nan 0.000 0.537 1079 I N 4.658 125.222 120.570 -0.011 0.000 3.100 1079 I HA 0.483 4.653 4.170 0.000 0.000 0.312 1079 I C -2.161 173.846 176.117 -0.183 0.000 1.063 1079 I CA -2.434 58.751 61.300 -0.191 0.000 1.031 1079 I CB 0.846 38.653 38.000 -0.322 0.000 1.243 1079 I HN 0.186 nan 8.210 nan 0.000 0.483 1080 P HA -0.210 nan 4.420 nan 0.000 0.216 1080 P C 1.457 178.709 177.300 -0.080 0.000 1.157 1080 P CA 1.501 64.555 63.100 -0.076 0.000 0.880 1080 P CB -0.038 31.626 31.700 -0.060 0.000 0.791 1081 R N -0.309 120.101 120.500 -0.150 0.000 2.096 1081 R HA -0.207 4.133 4.340 0.000 0.000 0.240 1081 R C 2.140 178.446 176.300 0.009 0.000 1.139 1081 R CA 2.007 58.050 56.100 -0.094 0.000 0.952 1081 R CB -1.750 28.469 30.300 -0.135 0.000 0.854 1081 R HN 0.398 nan 8.270 nan 0.000 0.436 1082 H N -0.660 118.408 119.070 -0.002 0.000 2.352 1082 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 1082 H C 2.029 177.354 175.328 -0.005 0.000 1.097 1082 H CA 1.363 57.408 56.048 -0.003 0.000 1.311 1082 H CB -0.066 29.694 29.762 -0.003 0.000 1.377 1082 H HN 0.138 nan 8.280 nan 0.000 0.504 1083 L N 0.289 121.574 121.223 0.104 0.000 2.056 1083 L HA -0.205 4.135 4.340 0.000 0.000 0.207 1083 L C 2.761 179.653 176.870 0.035 0.000 1.078 1083 L CA 1.198 56.071 54.840 0.053 0.000 0.749 1083 L CB -0.286 41.791 42.059 0.030 0.000 0.901 1083 L HN 0.245 nan 8.230 nan 0.000 0.433 1084 Q N 0.625 120.442 119.800 0.028 0.000 2.020 1084 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 1084 Q C 2.186 178.201 176.000 0.026 0.000 0.982 1084 Q CA 1.819 57.633 55.803 0.019 0.000 0.838 1084 Q CB -0.376 28.369 28.738 0.012 0.000 0.899 1084 Q HN 0.429 nan 8.270 nan 0.000 0.423 1085 L N -0.020 121.227 121.223 0.041 0.000 2.043 1085 L HA -0.220 4.120 4.340 0.000 0.000 0.212 1085 L C 2.491 179.376 176.870 0.026 0.000 1.075 1085 L CA 1.194 56.057 54.840 0.038 0.000 0.752 1085 L CB -0.855 41.240 42.059 0.059 0.000 0.891 1085 L HN 0.387 nan 8.230 nan 0.000 0.432 1086 A N -0.498 122.338 122.820 0.028 0.000 1.898 1086 A HA -0.113 4.207 4.320 0.000 0.000 0.216 1086 A C 2.338 179.924 177.584 0.005 0.000 1.181 1086 A CA 1.593 53.637 52.037 0.012 0.000 0.620 1086 A CB -0.693 18.314 19.000 0.011 0.000 0.819 1086 A HN 0.172 nan 8.150 nan 0.000 0.442 1087 V N 0.987 120.906 119.914 0.007 0.000 2.229 1087 V HA -0.213 3.907 4.120 0.000 0.000 0.243 1087 V C 2.433 178.529 176.094 0.004 0.000 1.042 1087 V CA 1.996 64.298 62.300 0.003 0.000 1.000 1087 V CB -0.776 31.049 31.823 0.004 0.000 0.637 1087 V HN 0.556 nan 8.190 nan 0.000 0.446 1088 R N 0.828 121.332 120.500 0.007 0.000 2.357 1088 R HA -0.015 4.325 4.340 0.000 0.000 0.202 1088 R C 1.111 177.414 176.300 0.006 0.000 1.047 1088 R CA 0.597 56.701 56.100 0.007 0.000 1.034 1088 R CB -0.687 29.617 30.300 0.008 0.000 0.875 1088 R HN 0.501 nan 8.270 nan 0.000 0.473 1089 N N 0.955 119.659 118.700 0.005 0.000 2.254 1089 N HA -0.028 4.712 4.740 0.000 0.000 0.190 1089 N C -0.670 174.841 175.510 0.002 0.000 1.107 1089 N CA 0.230 53.282 53.050 0.004 0.000 0.869 1089 N CB 0.481 38.970 38.487 0.004 0.000 0.983 1089 N HN 0.192 nan 8.380 nan 0.000 0.487 1090 D N 0.540 120.941 120.400 0.001 0.000 2.349 1090 D HA 0.086 4.726 4.640 0.000 0.000 0.232 1090 D C 1.069 177.371 176.300 0.003 0.000 1.071 1090 D CA -0.330 53.670 54.000 0.000 0.000 0.832 1090 D CB 1.499 42.297 40.800 -0.004 0.000 1.086 1090 D HN -0.024 nan 8.370 nan 0.000 0.504 1091 E N 2.727 122.930 120.200 0.004 0.000 2.048 1091 E HA -0.312 4.038 4.350 0.000 0.000 0.202 1091 E C 0.964 177.568 176.600 0.007 0.000 1.021 1091 E CA 1.658 58.062 56.400 0.006 0.000 0.825 1091 E CB 0.271 29.974 29.700 0.007 0.000 0.756 1091 E HN 0.653 nan 8.360 nan 0.000 0.454 1092 E N 0.154 120.360 120.200 0.009 0.000 2.047 1092 E HA -0.170 4.180 4.350 0.000 0.000 0.191 1092 E C 2.383 178.989 176.600 0.010 0.000 0.987 1092 E CA 1.029 57.437 56.400 0.013 0.000 0.799 1092 E CB -0.099 29.613 29.700 0.020 0.000 0.752 1092 E HN 0.328 nan 8.360 nan 0.000 0.449 1093 L N 1.172 122.398 121.223 0.004 0.000 2.046 1093 L HA -0.204 4.136 4.340 0.000 0.000 0.208 1093 L C 2.427 179.298 176.870 0.002 0.000 1.077 1093 L CA 1.048 55.887 54.840 -0.002 0.000 0.747 1093 L CB -0.402 41.649 42.059 -0.012 0.000 0.896 1093 L HN 0.185 nan 8.230 nan 0.000 0.432 1094 N N 0.632 119.334 118.700 0.003 0.000 2.104 1094 N HA -0.267 4.473 4.740 0.000 0.000 0.190 1094 N C 1.812 177.326 175.510 0.006 0.000 1.024 1094 N CA 1.616 54.668 53.050 0.005 0.000 0.853 1094 N CB -0.051 38.439 38.487 0.005 0.000 1.008 1094 N HN 0.163 nan 8.380 nan 0.000 0.424 1095 K N -0.264 120.140 120.400 0.007 0.000 2.057 1095 K HA -0.112 4.208 4.320 0.000 0.000 0.206 1095 K C 1.979 178.585 176.600 0.010 0.000 1.050 1095 K CA 1.052 57.344 56.287 0.009 0.000 0.935 1095 K CB -0.300 32.206 32.500 0.010 0.000 0.715 1095 K HN 0.251 nan 8.250 nan 0.000 0.439 1096 L N 1.161 122.390 121.223 0.010 0.000 2.131 1096 L HA -0.063 4.277 4.340 0.000 0.000 0.210 1096 L C 1.177 178.054 176.870 0.010 0.000 1.092 1096 L CA 1.556 56.403 54.840 0.012 0.000 0.759 1096 L CB 0.039 42.105 42.059 0.013 0.000 0.903 1096 L HN 0.174 nan 8.230 nan 0.000 0.435 1097 L N -0.681 120.547 121.223 0.008 0.000 2.984 1097 L HA 0.303 4.643 4.340 0.000 0.000 0.246 1097 L C 1.903 178.778 176.870 0.008 0.000 1.268 1097 L CA 0.205 55.050 54.840 0.008 0.000 1.054 1097 L CB -0.354 41.709 42.059 0.007 0.000 1.393 1097 L HN 0.221 nan 8.230 nan 0.000 0.532 1098 G N 0.268 109.072 108.800 0.008 0.000 2.462 1098 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 1098 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 1098 G C 1.411 176.316 174.900 0.008 0.000 1.121 1098 G CA 0.363 45.468 45.100 0.008 0.000 0.758 1098 G HN 0.346 nan 8.290 nan 0.000 0.559 1099 R N -0.736 119.769 120.500 0.009 0.000 2.700 1099 R HA 0.402 4.742 4.340 0.000 0.000 0.377 1099 R C -0.979 175.326 176.300 0.009 0.000 1.130 1099 R CA -0.203 55.902 56.100 0.008 0.000 1.055 1099 R CB 1.259 31.564 30.300 0.009 0.000 1.387 1099 R HN 0.130 nan 8.270 nan 0.000 0.580 1100 V N 0.211 120.130 119.914 0.009 0.000 2.628 1100 V HA 0.412 4.532 4.120 0.000 0.000 0.306 1100 V C -0.030 176.068 176.094 0.007 0.000 1.045 1100 V CA -0.558 61.747 62.300 0.009 0.000 0.905 1100 V CB 2.301 34.130 31.823 0.010 0.000 0.997 1100 V HN 0.097 nan 8.190 nan 0.000 0.436 1101 T N 5.493 120.051 114.554 0.006 0.000 2.791 1101 T HA 0.551 4.901 4.350 0.000 0.000 0.288 1101 T C -0.214 174.488 174.700 0.004 0.000 0.999 1101 T CA -0.133 61.969 62.100 0.004 0.000 0.952 1101 T CB 0.738 69.609 68.868 0.004 0.000 0.938 1101 T HN 0.377 nan 8.240 nan 0.000 0.444 1102 I N 3.411 123.982 120.570 0.002 0.000 2.308 1102 I HA 0.342 4.512 4.170 0.000 0.000 0.293 1102 I C 1.132 177.247 176.117 -0.004 0.000 1.078 1102 I CA -0.702 60.598 61.300 0.001 0.000 1.292 1102 I CB 0.528 38.528 38.000 0.001 0.000 1.423 1102 I HN 0.684 nan 8.210 nan 0.000 0.493 1103 A N 6.256 129.073 122.820 -0.004 0.000 2.547 1103 A HA 0.017 4.337 4.320 0.000 0.000 0.233 1103 A C 0.987 178.563 177.584 -0.014 0.000 1.067 1103 A CA 0.045 52.077 52.037 -0.008 0.000 0.763 1103 A CB 0.123 19.119 19.000 -0.007 0.000 1.007 1103 A HN 0.813 nan 8.150 nan 0.000 0.506 1104 Q N -0.517 119.273 119.800 -0.016 0.000 2.457 1104 Q HA -0.217 4.123 4.340 0.000 0.000 0.283 1104 Q C 1.002 176.985 176.000 -0.029 0.000 1.234 1104 Q CA 1.278 57.067 55.803 -0.024 0.000 0.877 1104 Q CB -2.054 26.665 28.738 -0.031 0.000 1.250 1104 Q HN 1.218 nan 8.270 nan 0.000 0.481 1105 G N -1.044 107.745 108.800 -0.019 0.000 2.719 1105 G HA2 0.366 4.326 3.960 0.000 0.000 0.211 1105 G HA3 0.366 4.326 3.960 0.000 0.000 0.211 1105 G C 0.865 175.759 174.900 -0.010 0.000 1.140 1105 G CA 0.979 46.069 45.100 -0.015 0.000 0.790 1105 G HN 0.895 nan 8.290 nan 0.000 0.529 1106 G N -0.809 107.986 108.800 -0.008 0.000 2.645 1106 G HA2 0.090 4.050 3.960 0.000 0.000 0.246 1106 G HA3 0.090 4.050 3.960 0.000 0.000 0.246 1106 G C 0.141 175.041 174.900 0.001 0.000 1.322 1106 G CA 0.608 45.705 45.100 -0.004 0.000 0.898 1106 G HN 1.481 nan 8.290 nan 0.000 0.573 1107 V N -2.649 117.267 119.914 0.003 0.000 3.181 1107 V HA 0.863 4.983 4.120 0.000 0.000 0.314 1107 V C 0.800 176.899 176.094 0.007 0.000 1.173 1107 V CA -1.327 60.976 62.300 0.005 0.000 1.052 1107 V CB 1.655 33.480 31.823 0.004 0.000 1.123 1107 V HN 1.027 nan 8.190 nan 0.000 0.454 1108 L N 1.300 122.528 121.223 0.008 0.000 2.350 1108 L HA 0.468 4.808 4.340 0.000 0.000 0.275 1108 L C -2.181 174.694 176.870 0.008 0.000 1.099 1108 L CA -1.452 53.394 54.840 0.009 0.000 0.808 1108 L CB 1.047 43.112 42.059 0.008 0.000 1.149 1108 L HN 0.527 nan 8.230 nan 0.000 0.442 1109 P HA 0.116 nan 4.420 nan 0.000 0.266 1109 P C -1.062 176.241 177.300 0.006 0.000 1.215 1109 P CA 0.222 63.326 63.100 0.007 0.000 0.763 1109 P CB 0.343 32.048 31.700 0.008 0.000 0.806 1110 N N 3.199 121.902 118.700 0.005 0.000 2.600 1110 N HA 0.333 5.073 4.740 0.000 0.000 0.272 1110 N C -1.906 173.606 175.510 0.003 0.000 1.095 1110 N CA -0.379 52.673 53.050 0.004 0.000 0.993 1110 N CB 0.944 39.433 38.487 0.004 0.000 1.603 1110 N HN 0.111 nan 8.380 nan 0.000 0.526 1111 I N 2.461 123.033 120.570 0.003 0.000 2.439 1111 I HA 0.276 4.446 4.170 0.000 0.000 0.285 1111 I C -0.106 176.012 176.117 0.002 0.000 1.021 1111 I CA -0.924 60.377 61.300 0.003 0.000 1.091 1111 I CB 1.809 39.810 38.000 0.003 0.000 1.242 1111 I HN 0.318 nan 8.210 nan 0.000 0.439 1112 Q N 3.578 123.379 119.800 0.002 0.000 2.283 1112 Q HA -0.028 4.312 4.340 0.000 0.000 0.301 1112 Q C 1.491 177.492 176.000 0.002 0.000 1.063 1112 Q CA 0.323 56.127 55.803 0.002 0.000 0.952 1112 Q CB 0.882 29.621 28.738 0.002 0.000 1.166 1112 Q HN 0.932 nan 8.270 nan 0.000 0.381 1113 S N 1.936 117.637 115.700 0.002 0.000 2.359 1113 S HA -0.201 4.269 4.470 0.000 0.000 0.223 1113 S C 1.695 176.296 174.600 0.002 0.000 1.039 1113 S CA 1.561 59.761 58.200 0.002 0.000 1.042 1113 S CB -0.608 62.593 63.200 0.002 0.000 0.915 1113 S HN 0.515 nan 8.310 nan 0.000 0.439 1114 V N 1.242 121.157 119.914 0.001 0.000 3.244 1114 V HA 0.031 4.151 4.120 0.000 0.000 0.273 1114 V C 1.663 177.758 176.094 0.001 0.000 1.180 1114 V CA 1.498 63.799 62.300 0.001 0.000 1.182 1114 V CB -0.763 31.061 31.823 0.001 0.000 0.796 1114 V HN 0.624 nan 8.190 nan 0.000 0.543 1115 L N -0.794 120.430 121.223 0.001 0.000 2.607 1115 L HA 0.287 4.627 4.340 0.000 0.000 0.228 1115 L C 0.702 177.573 176.870 0.001 0.000 1.123 1115 L CA -0.110 54.731 54.840 0.001 0.000 0.890 1115 L CB 0.080 42.139 42.059 0.002 0.000 1.103 1115 L HN 0.209 nan 8.230 nan 0.000 0.468 1116 L N 1.576 122.800 121.223 0.001 0.000 2.418 1116 L HA 0.245 4.585 4.340 0.000 0.000 0.265 1116 L C -1.586 175.285 176.870 0.001 0.000 1.143 1116 L CA -1.818 53.023 54.840 0.001 0.000 0.809 1116 L CB 0.160 42.220 42.059 0.001 0.000 1.124 1116 L HN -0.078 nan 8.230 nan 0.000 0.456 1117 P HA -0.011 nan 4.420 nan 0.000 0.264 1117 P C -1.066 176.235 177.300 0.001 0.000 1.193 1117 P CA -0.094 63.007 63.100 0.001 0.000 0.763 1117 P CB 0.361 32.062 31.700 0.001 0.000 0.810 1118 K N 3.789 124.189 120.400 0.001 0.000 2.245 1118 K HA 0.067 4.387 4.320 0.000 0.000 0.281 1118 K C 0.784 177.384 176.600 0.001 0.000 1.079 1118 K CA 0.065 56.353 56.287 0.001 0.000 1.000 1118 K CB 0.136 32.636 32.500 0.001 0.000 1.038 1118 K HN 0.374 nan 8.250 nan 0.000 0.430 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