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 1u35_1_G DATA FIRST_RESID 1014 DATA SEQUENCE KTSRSAKAGV IFPVGRMLRY IKKGHPKYRI GVGAPVYMAA VLEYLTAEIL DATA SEQUENCE ELAVNAARDN KKGRVTPRHI LLAVANDEEL NQLLKGVTIA SGGVLPNIHP DATA SEQUENCE ELLAKK 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 1014 K HA 0.000 nan 4.320 nan 0.000 0.191 1014 K C 0.000 176.600 176.600 0.000 0.000 0.988 1014 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1014 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 1015 T N 1.010 115.564 114.554 0.001 0.000 2.886 1015 T HA 0.328 4.678 4.350 0.000 0.000 0.292 1015 T C -0.686 174.015 174.700 0.001 0.000 1.012 1015 T CA -0.801 61.300 62.100 0.001 0.000 0.982 1015 T CB 1.471 70.340 68.868 0.003 0.000 1.018 1015 T HN 0.568 nan 8.240 nan 0.000 0.451 1016 S N 2.722 118.423 115.700 0.001 0.000 2.513 1016 S HA 0.327 4.797 4.470 0.000 0.000 0.276 1016 S C 1.280 175.883 174.600 0.005 0.000 1.254 1016 S CA -0.896 57.305 58.200 0.001 0.000 1.053 1016 S CB 1.162 64.361 63.200 -0.001 0.000 0.958 1016 S HN 0.691 nan 8.310 nan 0.000 0.491 1017 R N 2.132 122.635 120.500 0.005 0.000 2.119 1017 R HA -0.127 4.213 4.340 0.000 0.000 0.246 1017 R C 2.307 178.616 176.300 0.014 0.000 1.146 1017 R CA 1.969 58.075 56.100 0.010 0.000 0.962 1017 R CB -0.849 29.458 30.300 0.011 0.000 0.863 1017 R HN 0.753 nan 8.270 nan 0.000 0.442 1018 S N 0.485 116.194 115.700 0.016 0.000 2.400 1018 S HA -0.179 4.291 4.470 0.000 0.000 0.232 1018 S C 2.008 176.621 174.600 0.022 0.000 1.025 1018 S CA 1.262 59.477 58.200 0.026 0.000 0.993 1018 S CB -0.152 63.065 63.200 0.029 0.000 0.808 1018 S HN 0.512 nan 8.310 nan 0.000 0.478 1019 A N 1.907 124.736 122.820 0.015 0.000 1.872 1019 A HA -0.077 4.243 4.320 0.000 0.000 0.214 1019 A C 2.042 179.632 177.584 0.010 0.000 1.187 1019 A CA 1.282 53.326 52.037 0.012 0.000 0.614 1019 A CB -0.380 18.624 19.000 0.008 0.000 0.826 1019 A HN 0.473 nan 8.150 nan 0.000 0.442 1020 K N 0.004 120.410 120.400 0.010 0.000 2.097 1020 K HA 0.000 4.320 4.320 0.000 0.000 0.206 1020 K C 2.147 178.752 176.600 0.008 0.000 1.049 1020 K CA 1.059 57.351 56.287 0.008 0.000 0.933 1020 K CB -0.307 32.198 32.500 0.009 0.000 0.717 1020 K HN 0.413 nan 8.250 nan 0.000 0.442 1021 A N 0.804 123.631 122.820 0.012 0.000 2.015 1021 A HA 0.036 4.356 4.320 0.000 0.000 0.219 1021 A C 1.612 179.198 177.584 0.003 0.000 1.163 1021 A CA 1.309 53.352 52.037 0.010 0.000 0.646 1021 A CB -0.606 18.404 19.000 0.017 0.000 0.806 1021 A HN 0.449 nan 8.150 nan 0.000 0.448 1022 G N -1.551 107.253 108.800 0.008 0.000 2.142 1022 G HA2 -0.014 3.946 3.960 0.000 0.000 0.225 1022 G HA3 -0.014 3.946 3.960 0.000 0.000 0.225 1022 G C 0.137 175.045 174.900 0.013 0.000 1.015 1022 G CA 0.543 45.647 45.100 0.006 0.000 0.716 1022 G HN 1.782 nan 8.290 nan 0.000 0.508 1023 V N -2.635 117.297 119.914 0.029 0.000 3.001 1023 V HA 0.806 4.926 4.120 0.000 0.000 0.314 1023 V C 1.255 177.402 176.094 0.088 0.000 1.099 1023 V CA -1.050 61.284 62.300 0.057 0.000 0.989 1023 V CB 1.559 33.420 31.823 0.063 0.000 1.040 1023 V HN -0.024 nan 8.190 nan 0.000 0.434 1024 I N -0.248 120.409 120.570 0.145 0.000 2.494 1024 I HA 0.186 4.356 4.170 0.000 0.000 0.250 1024 I C 1.129 177.352 176.117 0.176 0.000 1.112 1024 I CA 0.637 62.025 61.300 0.146 0.000 1.438 1024 I CB -0.727 37.376 38.000 0.172 0.000 1.111 1024 I HN 0.498 nan 8.210 nan 0.000 0.431 1025 F N 2.979 122.931 119.950 0.003 0.000 2.602 1025 F HA 0.102 4.629 4.527 0.000 0.000 0.367 1025 F C -1.545 174.249 175.800 -0.009 0.000 1.126 1025 F CA -1.839 56.163 58.000 0.003 0.000 1.321 1025 F CB -0.634 38.373 39.000 0.013 0.000 1.094 1025 F HN -0.135 nan 8.300 nan 0.000 0.594 1026 P HA -0.046 nan 4.420 nan 0.000 0.229 1026 P C 0.994 178.298 177.300 0.008 0.000 1.485 1026 P CA 0.421 63.516 63.100 -0.007 0.000 1.217 1026 P CB -0.237 31.408 31.700 -0.092 0.000 1.852 1027 V N 1.720 121.656 119.914 0.037 0.000 2.317 1027 V HA -0.290 3.830 4.120 0.000 0.000 0.251 1027 V C 2.543 178.632 176.094 -0.009 0.000 1.065 1027 V CA 2.692 65.010 62.300 0.030 0.000 1.049 1027 V CB -1.473 30.370 31.823 0.033 0.000 0.651 1027 V HN 0.484 nan 8.190 nan 0.000 0.450 1028 G N -0.474 108.309 108.800 -0.029 0.000 2.511 1028 G HA2 -0.331 3.629 3.960 0.000 0.000 0.216 1028 G HA3 -0.331 3.629 3.960 0.000 0.000 0.216 1028 G C 1.656 176.491 174.900 -0.108 0.000 1.218 1028 G CA 1.057 46.128 45.100 -0.049 0.000 0.788 1028 G HN 0.456 nan 8.290 nan 0.000 0.560 1029 R N -0.425 119.969 120.500 -0.176 0.000 2.096 1029 R HA -0.132 4.208 4.340 0.000 0.000 0.240 1029 R C 2.691 178.673 176.300 -0.530 0.000 1.139 1029 R CA 1.938 57.808 56.100 -0.384 0.000 0.952 1029 R CB -0.311 29.741 30.300 -0.413 0.000 0.854 1029 R HN 0.275 nan 8.270 nan 0.000 0.436 1030 M N 0.573 120.009 119.600 -0.273 0.000 2.073 1030 M HA -0.213 4.267 4.480 0.000 0.000 0.258 1030 M C 2.394 178.680 176.300 -0.023 0.000 1.070 1030 M CA 1.317 56.558 55.300 -0.099 0.000 1.103 1030 M CB -1.262 31.363 32.600 0.042 0.000 1.321 1030 M HN 0.287 nan 8.290 nan 0.000 0.405 1031 L N 0.604 121.815 121.223 -0.020 0.000 2.013 1031 L HA -0.229 4.111 4.340 0.000 0.000 0.212 1031 L C 2.714 179.607 176.870 0.039 0.000 1.073 1031 L CA 2.126 56.980 54.840 0.025 0.000 0.753 1031 L CB -0.778 41.289 42.059 0.014 0.000 0.890 1031 L HN 0.280 nan 8.230 nan 0.000 0.432 1032 R N -1.693 118.795 120.500 -0.019 0.000 2.103 1032 R HA -0.232 4.109 4.340 0.000 0.000 0.242 1032 R C 2.353 178.765 176.300 0.187 0.000 1.142 1032 R CA 2.229 58.352 56.100 0.038 0.000 0.960 1032 R CB -0.642 29.641 30.300 -0.028 0.000 0.858 1032 R HN 0.594 nan 8.270 nan 0.000 0.439 1033 Y N 0.197 120.522 120.300 0.042 0.000 2.200 1033 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 1033 Y C 2.317 178.249 175.900 0.054 0.000 1.137 1033 Y CA 0.689 58.812 58.100 0.039 0.000 1.163 1033 Y CB -0.102 38.387 38.460 0.048 0.000 0.988 1033 Y HN 0.065 nan 8.280 nan 0.000 0.518 1034 I N 0.419 121.141 120.570 0.254 0.000 2.335 1034 I HA -0.323 3.847 4.170 0.000 0.000 0.251 1034 I C 1.894 178.131 176.117 0.201 0.000 1.129 1034 I CA 1.528 62.964 61.300 0.227 0.000 1.402 1034 I CB -0.405 37.696 38.000 0.168 0.000 1.069 1034 I HN 0.252 nan 8.210 nan 0.000 0.424 1035 K N 0.777 121.271 120.400 0.156 0.000 2.044 1035 K HA -0.014 4.306 4.320 0.000 0.000 0.204 1035 K C 2.102 178.757 176.600 0.091 0.000 1.045 1035 K CA 0.590 56.954 56.287 0.128 0.000 0.951 1035 K CB -0.073 32.488 32.500 0.102 0.000 0.738 1035 K HN 0.043 nan 8.250 nan 0.000 0.443 1036 K N 0.563 121.015 120.400 0.087 0.000 2.211 1036 K HA -0.106 4.214 4.320 0.000 0.000 0.204 1036 K C 2.089 178.666 176.600 -0.037 0.000 1.047 1036 K CA 1.573 57.883 56.287 0.039 0.000 0.935 1036 K CB -0.454 32.082 32.500 0.061 0.000 0.728 1036 K HN 0.360 nan 8.250 nan 0.000 0.452 1037 G N 0.323 109.066 108.800 -0.095 0.000 2.486 1037 G HA2 -0.085 3.875 3.960 0.000 0.000 0.210 1037 G HA3 -0.085 3.875 3.960 0.000 0.000 0.210 1037 G C 0.623 175.193 174.900 -0.551 0.000 1.168 1037 G CA -0.026 44.872 45.100 -0.337 0.000 0.820 1037 G HN 0.307 nan 8.290 nan 0.000 0.544 1038 H N 0.552 119.675 119.070 0.087 0.000 2.351 1038 H HA 0.258 4.814 4.556 0.000 0.000 0.232 1038 H C -1.662 173.792 175.328 0.210 0.000 1.452 1038 H CA -1.505 54.626 56.048 0.138 0.000 1.236 1038 H CB 1.234 31.044 29.762 0.080 0.000 1.579 1038 H HN 0.175 nan 8.280 nan 0.000 0.535 1039 P HA -0.188 nan 4.420 nan 0.000 0.218 1039 P C 1.149 178.507 177.300 0.095 0.000 1.146 1039 P CA 1.682 64.852 63.100 0.117 0.000 0.820 1039 P CB 0.255 31.988 31.700 0.055 0.000 0.778 1040 K N -3.114 117.329 120.400 0.072 0.000 2.437 1040 K HA 0.126 4.446 4.320 0.000 0.000 0.205 1040 K C -0.536 175.898 176.600 -0.276 0.000 1.026 1040 K CA -0.124 56.092 56.287 -0.119 0.000 1.153 1040 K CB -0.249 32.115 32.500 -0.226 0.000 0.863 1040 K HN 0.047 nan 8.250 nan 0.000 0.502 1041 Y N 1.750 122.080 120.300 0.051 0.000 2.335 1041 Y HA 0.349 4.899 4.550 -0.000 0.000 0.338 1041 Y C -0.014 175.907 175.900 0.036 0.000 0.977 1041 Y CA -1.182 56.942 58.100 0.041 0.000 1.114 1041 Y CB 1.345 39.833 38.460 0.048 0.000 1.182 1041 Y HN -0.094 nan 8.280 nan 0.000 0.463 1042 R N 3.965 124.556 120.500 0.151 0.000 2.489 1042 R HA 0.359 4.699 4.340 0.000 0.000 0.287 1042 R C -0.923 175.451 176.300 0.124 0.000 1.053 1042 R CA 0.090 56.252 56.100 0.103 0.000 1.036 1042 R CB 0.440 30.779 30.300 0.064 0.000 0.966 1042 R HN 0.604 nan 8.270 nan 0.000 0.432 1043 I N 2.359 122.985 120.570 0.094 0.000 2.390 1043 I HA 0.195 4.365 4.170 0.000 0.000 0.283 1043 I C 0.870 177.018 176.117 0.051 0.000 1.016 1043 I CA -0.583 60.763 61.300 0.077 0.000 1.151 1043 I CB 1.719 39.770 38.000 0.084 0.000 1.293 1043 I HN 0.723 nan 8.210 nan 0.000 0.458 1044 G N 4.164 112.987 108.800 0.038 0.000 2.491 1044 G HA2 0.219 4.179 3.960 0.000 0.000 0.238 1044 G HA3 0.219 4.179 3.960 0.000 0.000 0.238 1044 G C 1.151 176.069 174.900 0.030 0.000 1.277 1044 G CA -0.451 44.665 45.100 0.028 0.000 0.851 1044 G HN 0.609 nan 8.290 nan 0.000 0.573 1045 V N 1.194 121.126 119.914 0.030 0.000 3.078 1045 V HA 0.012 4.132 4.120 0.000 0.000 0.265 1045 V C 2.440 178.560 176.094 0.042 0.000 1.122 1045 V CA 1.591 63.912 62.300 0.034 0.000 1.141 1045 V CB -1.141 30.699 31.823 0.029 0.000 0.735 1045 V HN 0.737 nan 8.190 nan 0.000 0.498 1046 G N 0.399 109.222 108.800 0.039 0.000 2.404 1046 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 1046 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 1046 G C 1.698 176.646 174.900 0.080 0.000 1.174 1046 G CA 1.185 46.319 45.100 0.057 0.000 0.780 1046 G HN 0.736 nan 8.290 nan 0.000 0.537 1047 A N 2.217 125.063 122.820 0.044 0.000 1.848 1047 A HA -0.111 4.209 4.320 0.000 0.000 0.217 1047 A C 1.033 178.674 177.584 0.095 0.000 1.220 1047 A CA 2.642 54.708 52.037 0.048 0.000 0.645 1047 A CB -1.593 17.418 19.000 0.019 0.000 0.842 1047 A HN 0.415 nan 8.150 nan 0.000 0.451 1048 P HA -0.127 nan 4.420 nan 0.000 0.217 1048 P C 1.549 178.902 177.300 0.088 0.000 1.148 1048 P CA 1.880 65.028 63.100 0.080 0.000 0.828 1048 P CB -0.276 31.458 31.700 0.056 0.000 0.783 1049 V N -1.160 118.808 119.914 0.091 0.000 2.323 1049 V HA -0.230 3.890 4.120 0.000 0.000 0.244 1049 V C 2.623 178.771 176.094 0.091 0.000 1.041 1049 V CA 1.600 63.948 62.300 0.080 0.000 1.025 1049 V CB -1.554 30.312 31.823 0.071 0.000 0.656 1049 V HN -0.050 nan 8.190 nan 0.000 0.451 1050 Y N -0.176 120.126 120.300 0.002 0.000 2.081 1050 Y HA -0.306 4.244 4.550 0.000 0.000 0.280 1050 Y C 2.713 178.609 175.900 -0.008 0.000 1.163 1050 Y CA 2.117 60.213 58.100 -0.007 0.000 1.135 1050 Y CB -0.193 38.261 38.460 -0.009 0.000 0.970 1050 Y HN 0.066 nan 8.280 nan 0.000 0.498 1051 M N -0.570 119.155 119.600 0.208 0.000 2.110 1051 M HA -0.339 4.141 4.480 0.000 0.000 0.257 1051 M C 2.496 178.818 176.300 0.036 0.000 1.071 1051 M CA 1.970 57.344 55.300 0.123 0.000 1.096 1051 M CB -1.517 31.157 32.600 0.123 0.000 1.300 1051 M HN 0.463 nan 8.290 nan 0.000 0.411 1052 A N 0.230 123.080 122.820 0.051 0.000 1.884 1052 A HA -0.165 4.155 4.320 0.000 0.000 0.219 1052 A C 2.396 179.910 177.584 -0.117 0.000 1.197 1052 A CA 2.866 54.924 52.037 0.036 0.000 0.637 1052 A CB -1.189 17.871 19.000 0.099 0.000 0.827 1052 A HN 0.570 nan 8.150 nan 0.000 0.450 1053 A N -0.975 121.784 122.820 -0.101 0.000 1.902 1053 A HA 0.008 4.328 4.320 0.000 0.000 0.217 1053 A C 2.266 179.743 177.584 -0.178 0.000 1.181 1053 A CA 1.947 53.890 52.037 -0.156 0.000 0.623 1053 A CB -0.900 17.982 19.000 -0.198 0.000 0.818 1053 A HN 0.445 nan 8.150 nan 0.000 0.443 1054 V N -0.089 119.727 119.914 -0.164 0.000 2.283 1054 V HA -0.202 3.918 4.120 0.000 0.000 0.243 1054 V C 2.496 178.530 176.094 -0.100 0.000 1.039 1054 V CA 1.811 64.063 62.300 -0.079 0.000 1.016 1054 V CB -0.757 31.059 31.823 -0.010 0.000 0.650 1054 V HN 0.559 nan 8.190 nan 0.000 0.449 1055 L N -0.137 120.965 121.223 -0.202 0.000 2.265 1055 L HA -0.166 4.174 4.340 0.000 0.000 0.215 1055 L C 2.517 178.967 176.870 -0.699 0.000 1.117 1055 L CA 1.473 56.116 54.840 -0.329 0.000 0.782 1055 L CB -0.439 41.478 42.059 -0.236 0.000 0.914 1055 L HN 0.447 nan 8.230 nan 0.000 0.441 1056 E N -0.350 119.348 120.200 -0.836 0.000 2.046 1056 E HA -0.251 4.099 4.350 0.000 0.000 0.190 1056 E C 2.159 178.596 176.600 -0.273 0.000 0.982 1056 E CA 0.944 56.841 56.400 -0.837 0.000 0.800 1056 E CB -0.106 29.312 29.700 -0.470 0.000 0.756 1056 E HN 0.410 nan 8.360 nan 0.000 0.449 1057 Y N 1.740 121.883 120.300 -0.261 0.000 2.081 1057 Y HA -0.262 4.288 4.550 0.000 0.000 0.280 1057 Y C 1.927 177.757 175.900 -0.117 0.000 1.163 1057 Y CA 1.733 59.742 58.100 -0.151 0.000 1.135 1057 Y CB -0.673 37.705 38.460 -0.138 0.000 0.970 1057 Y HN 0.025 nan 8.280 nan 0.000 0.498 1058 L N -0.676 120.295 121.223 -0.420 0.000 2.013 1058 L HA -0.302 4.038 4.340 0.000 0.000 0.212 1058 L C 2.385 179.084 176.870 -0.285 0.000 1.073 1058 L CA 2.066 56.642 54.840 -0.440 0.000 0.753 1058 L CB -1.163 40.763 42.059 -0.222 0.000 0.890 1058 L HN 0.268 nan 8.230 nan 0.000 0.432 1059 T N -0.066 114.373 114.554 -0.190 0.000 2.622 1059 T HA -0.230 4.120 4.350 0.000 0.000 0.266 1059 T C 2.010 176.672 174.700 -0.063 0.000 1.047 1059 T CA 1.555 63.621 62.100 -0.058 0.000 1.159 1059 T CB -0.350 68.562 68.868 0.073 0.000 0.863 1059 T HN 0.475 nan 8.240 nan 0.000 0.422 1060 A N 1.400 124.179 122.820 -0.069 0.000 1.903 1060 A HA -0.230 4.090 4.320 0.000 0.000 0.219 1060 A C 2.168 179.700 177.584 -0.087 0.000 1.191 1060 A CA 2.340 54.355 52.037 -0.036 0.000 0.638 1060 A CB -0.793 18.213 19.000 0.011 0.000 0.823 1060 A HN 0.504 nan 8.150 nan 0.000 0.451 1061 E N 0.352 120.416 120.200 -0.226 0.000 2.021 1061 E HA -0.198 4.152 4.350 0.000 0.000 0.200 1061 E C 1.749 178.267 176.600 -0.136 0.000 1.015 1061 E CA 1.979 58.226 56.400 -0.254 0.000 0.824 1061 E CB -0.518 28.867 29.700 -0.524 0.000 0.762 1061 E HN 0.620 nan 8.360 nan 0.000 0.454 1062 I N 0.257 120.750 120.570 -0.129 0.000 2.127 1062 I HA -0.306 3.864 4.170 0.000 0.000 0.241 1062 I C 2.563 178.660 176.117 -0.033 0.000 1.075 1062 I CA 1.131 62.391 61.300 -0.067 0.000 1.334 1062 I CB -0.399 37.571 38.000 -0.051 0.000 1.040 1062 I HN 0.171 nan 8.210 nan 0.000 0.405 1063 L N 0.354 121.563 121.223 -0.023 0.000 2.081 1063 L HA -0.274 4.066 4.340 0.000 0.000 0.212 1063 L C 2.604 179.469 176.870 -0.009 0.000 1.080 1063 L CA 1.395 56.234 54.840 -0.002 0.000 0.754 1063 L CB -0.536 41.530 42.059 0.012 0.000 0.893 1063 L HN 0.299 nan 8.230 nan 0.000 0.433 1064 E N 0.687 120.876 120.200 -0.017 0.000 2.012 1064 E HA -0.215 4.135 4.350 0.000 0.000 0.197 1064 E C 2.158 178.747 176.600 -0.018 0.000 1.007 1064 E CA 1.583 57.974 56.400 -0.015 0.000 0.816 1064 E CB -0.333 29.359 29.700 -0.013 0.000 0.762 1064 E HN 0.363 nan 8.360 nan 0.000 0.451 1065 L N -0.080 121.131 121.223 -0.020 0.000 2.083 1065 L HA -0.149 4.191 4.340 0.000 0.000 0.209 1065 L C 2.558 179.420 176.870 -0.014 0.000 1.083 1065 L CA 1.088 55.917 54.840 -0.017 0.000 0.752 1065 L CB -0.744 41.305 42.059 -0.016 0.000 0.899 1065 L HN 0.210 nan 8.230 nan 0.000 0.433 1066 A N 0.106 122.923 122.820 -0.005 0.000 1.883 1066 A HA -0.159 4.161 4.320 0.000 0.000 0.217 1066 A C 2.365 179.928 177.584 -0.034 0.000 1.186 1066 A CA 1.960 54.006 52.037 0.016 0.000 0.624 1066 A CB -0.883 18.139 19.000 0.037 0.000 0.822 1066 A HN 0.190 nan 8.150 nan 0.000 0.444 1067 V N 0.713 120.601 119.914 -0.043 0.000 2.287 1067 V HA -0.317 3.803 4.120 0.000 0.000 0.248 1067 V C 2.246 178.277 176.094 -0.104 0.000 1.053 1067 V CA 2.404 64.657 62.300 -0.078 0.000 1.027 1067 V CB -1.296 30.500 31.823 -0.043 0.000 0.646 1067 V HN 0.612 nan 8.190 nan 0.000 0.447 1068 N N 0.515 119.175 118.700 -0.066 0.000 2.137 1068 N HA -0.176 4.564 4.740 0.000 0.000 0.190 1068 N C 1.772 177.232 175.510 -0.083 0.000 1.017 1068 N CA 1.676 54.689 53.050 -0.060 0.000 0.859 1068 N CB -0.454 38.013 38.487 -0.034 0.000 1.002 1068 N HN 0.525 nan 8.380 nan 0.000 0.428 1069 A N 0.312 123.078 122.820 -0.091 0.000 1.929 1069 A HA 0.160 4.480 4.320 0.000 0.000 0.216 1069 A C 2.254 179.667 177.584 -0.285 0.000 1.176 1069 A CA 1.498 53.481 52.037 -0.089 0.000 0.628 1069 A CB -0.878 18.128 19.000 0.010 0.000 0.816 1069 A HN 0.313 nan 8.150 nan 0.000 0.444 1070 A N 0.111 122.593 122.820 -0.564 0.000 1.858 1070 A HA -0.173 4.147 4.320 0.000 0.000 0.216 1070 A C 2.258 179.617 177.584 -0.376 0.000 1.190 1070 A CA 1.618 53.070 52.037 -0.975 0.000 0.617 1070 A CB -0.532 18.069 19.000 -0.665 0.000 0.827 1070 A HN 0.524 nan 8.150 nan 0.000 0.443 1071 R N -0.634 119.739 120.500 -0.212 0.000 2.080 1071 R HA -0.151 4.189 4.340 0.000 0.000 0.236 1071 R C 1.934 178.185 176.300 -0.082 0.000 1.137 1071 R CA 1.463 57.497 56.100 -0.110 0.000 0.943 1071 R CB -0.580 29.675 30.300 -0.075 0.000 0.846 1071 R HN 0.504 nan 8.270 nan 0.000 0.431 1072 D N 0.326 120.679 120.400 -0.079 0.000 2.220 1072 D HA -0.215 4.425 4.640 0.000 0.000 0.198 1072 D C 1.054 177.339 176.300 -0.025 0.000 1.001 1072 D CA 1.197 55.172 54.000 -0.042 0.000 0.875 1072 D CB -0.286 40.494 40.800 -0.033 0.000 0.921 1072 D HN 0.320 nan 8.370 nan 0.000 0.454 1073 N N -0.107 118.571 118.700 -0.036 0.000 2.314 1073 N HA -0.064 4.676 4.740 0.000 0.000 0.200 1073 N C -0.115 175.406 175.510 0.019 0.000 1.135 1073 N CA -0.040 53.024 53.050 0.022 0.000 0.835 1073 N CB 0.059 38.620 38.487 0.124 0.000 0.989 1073 N HN -0.061 nan 8.380 nan 0.000 0.478 1074 K N -0.348 120.046 120.400 -0.009 0.000 3.349 1074 K HA -0.175 4.145 4.320 0.000 0.000 0.310 1074 K C -0.814 175.788 176.600 0.003 0.000 1.267 1074 K CA 1.032 57.318 56.287 -0.003 0.000 0.920 1074 K CB -1.642 30.863 32.500 0.009 0.000 1.240 1074 K HN 0.425 nan 8.250 nan 0.000 0.453 1075 K N -0.342 120.055 120.400 -0.004 0.000 2.207 1075 K HA 0.409 4.729 4.320 0.000 0.000 0.255 1075 K C 1.288 177.877 176.600 -0.018 0.000 0.941 1075 K CA 0.130 56.428 56.287 0.018 0.000 0.825 1075 K CB 1.627 34.191 32.500 0.107 0.000 1.119 1075 K HN 0.107 nan 8.250 nan 0.000 0.430 1076 G N 1.446 110.249 108.800 0.004 0.000 2.939 1076 G HA2 -0.054 3.906 3.960 0.000 0.000 0.210 1076 G HA3 -0.054 3.906 3.960 0.000 0.000 0.210 1076 G C 0.353 175.256 174.900 0.006 0.000 1.160 1076 G CA 0.153 45.249 45.100 -0.006 0.000 0.770 1076 G HN 0.451 nan 8.290 nan 0.000 0.543 1077 R N 0.389 120.913 120.500 0.039 0.000 2.445 1077 R HA 0.519 4.859 4.340 0.000 0.000 0.308 1077 R C -1.235 175.143 176.300 0.130 0.000 0.961 1077 R CA -0.479 55.657 56.100 0.061 0.000 0.862 1077 R CB 1.837 32.172 30.300 0.058 0.000 1.144 1077 R HN -0.100 nan 8.270 nan 0.000 0.447 1078 V N 4.577 124.563 119.914 0.119 0.000 2.488 1078 V HA 0.191 4.311 4.120 0.000 0.000 0.277 1078 V C 0.421 176.638 176.094 0.204 0.000 1.046 1078 V CA 0.121 62.558 62.300 0.228 0.000 0.986 1078 V CB 1.196 33.085 31.823 0.111 0.000 0.989 1078 V HN 1.008 nan 8.190 nan 0.000 0.475 1079 T N 3.125 117.820 114.554 0.236 0.000 2.926 1079 T HA 0.493 4.843 4.350 0.000 0.000 0.289 1079 T C -2.098 172.562 174.700 -0.067 0.000 1.054 1079 T CA -2.115 59.968 62.100 -0.029 0.000 1.015 1079 T CB 1.981 70.740 68.868 -0.181 0.000 1.167 1079 T HN 0.294 nan 8.240 nan 0.000 0.526 1080 P HA -0.090 nan 4.420 nan 0.000 0.216 1080 P C 1.773 179.029 177.300 -0.073 0.000 1.150 1080 P CA 0.599 63.671 63.100 -0.047 0.000 0.843 1080 P CB 0.073 31.748 31.700 -0.042 0.000 0.787 1081 R N -0.518 119.884 120.500 -0.163 0.000 2.127 1081 R HA -0.167 4.173 4.340 0.000 0.000 0.238 1081 R C 2.015 178.252 176.300 -0.104 0.000 1.134 1081 R CA 1.849 57.847 56.100 -0.168 0.000 0.975 1081 R CB -1.190 28.952 30.300 -0.263 0.000 0.865 1081 R HN 0.434 nan 8.270 nan 0.000 0.447 1082 H N -1.003 118.065 119.070 -0.003 0.000 2.372 1082 H HA 0.071 4.627 4.556 -0.000 0.000 0.301 1082 H C 2.168 177.493 175.328 -0.005 0.000 1.065 1082 H CA 1.230 57.276 56.048 -0.004 0.000 1.364 1082 H CB 0.098 29.859 29.762 -0.003 0.000 1.406 1082 H HN 0.094 nan 8.280 nan 0.000 0.521 1083 I N 0.583 121.217 120.570 0.107 0.000 2.226 1083 I HA -0.260 3.910 4.170 0.000 0.000 0.245 1083 I C 2.416 178.552 176.117 0.033 0.000 1.100 1083 I CA 1.009 62.343 61.300 0.056 0.000 1.374 1083 I CB -0.142 37.878 38.000 0.035 0.000 1.057 1083 I HN 0.226 nan 8.210 nan 0.000 0.413 1084 L N 0.739 121.975 121.223 0.020 0.000 1.994 1084 L HA -0.212 4.128 4.340 0.000 0.000 0.208 1084 L C 2.517 179.397 176.870 0.017 0.000 1.071 1084 L CA 1.618 56.464 54.840 0.010 0.000 0.745 1084 L CB -0.247 41.811 42.059 -0.001 0.000 0.892 1084 L HN 0.117 nan 8.230 nan 0.000 0.431 1085 L N -0.151 121.089 121.223 0.029 0.000 2.043 1085 L HA -0.285 4.055 4.340 0.000 0.000 0.212 1085 L C 2.816 179.702 176.870 0.027 0.000 1.075 1085 L CA 1.393 56.253 54.840 0.033 0.000 0.752 1085 L CB -0.954 41.142 42.059 0.062 0.000 0.891 1085 L HN 0.456 nan 8.230 nan 0.000 0.432 1086 A N -0.422 122.418 122.820 0.035 0.000 1.877 1086 A HA -0.160 4.160 4.320 0.000 0.000 0.216 1086 A C 2.307 179.894 177.584 0.006 0.000 1.186 1086 A CA 1.996 54.044 52.037 0.018 0.000 0.620 1086 A CB -0.869 18.142 19.000 0.020 0.000 0.822 1086 A HN 0.198 nan 8.150 nan 0.000 0.443 1087 V N -0.144 119.773 119.914 0.005 0.000 2.261 1087 V HA -0.225 3.895 4.120 0.000 0.000 0.246 1087 V C 3.014 179.107 176.094 -0.001 0.000 1.047 1087 V CA 1.975 64.274 62.300 -0.002 0.000 1.015 1087 V CB -1.329 30.493 31.823 -0.001 0.000 0.642 1087 V HN 0.603 nan 8.190 nan 0.000 0.446 1088 A N -0.157 122.664 122.820 0.002 0.000 2.125 1088 A HA -0.175 4.145 4.320 0.000 0.000 0.219 1088 A C 1.975 179.559 177.584 -0.000 0.000 1.156 1088 A CA 1.677 53.715 52.037 0.001 0.000 0.671 1088 A CB -0.519 18.481 19.000 0.001 0.000 0.794 1088 A HN 0.614 nan 8.150 nan 0.000 0.459 1089 N N -0.403 118.297 118.700 0.001 0.000 2.356 1089 N HA -0.007 4.733 4.740 0.000 0.000 0.178 1089 N C -0.432 175.077 175.510 -0.002 0.000 1.075 1089 N CA 0.302 53.352 53.050 -0.001 0.000 0.889 1089 N CB 0.146 38.634 38.487 0.001 0.000 0.999 1089 N HN 0.580 nan 8.380 nan 0.000 0.464 1090 D N 0.847 121.246 120.400 -0.003 0.000 2.274 1090 D HA 0.041 4.681 4.640 0.000 0.000 0.239 1090 D C 1.111 177.410 176.300 -0.003 0.000 1.104 1090 D CA -0.238 53.760 54.000 -0.004 0.000 0.840 1090 D CB 1.485 42.279 40.800 -0.009 0.000 1.100 1090 D HN 0.003 nan 8.370 nan 0.000 0.477 1091 E N 2.826 123.026 120.200 0.000 0.000 2.085 1091 E HA -0.255 4.095 4.350 0.000 0.000 0.194 1091 E C 0.939 177.540 176.600 0.002 0.000 0.994 1091 E CA 1.283 57.684 56.400 0.002 0.000 0.801 1091 E CB 0.278 29.980 29.700 0.004 0.000 0.743 1091 E HN 0.648 nan 8.360 nan 0.000 0.453 1092 E N 0.094 120.296 120.200 0.002 0.000 2.112 1092 E HA -0.109 4.241 4.350 0.000 0.000 0.190 1092 E C 2.301 178.899 176.600 -0.004 0.000 0.979 1092 E CA 0.531 56.933 56.400 0.003 0.000 0.814 1092 E CB 0.042 29.747 29.700 0.010 0.000 0.762 1092 E HN 0.335 nan 8.360 nan 0.000 0.460 1093 L N 1.059 122.275 121.223 -0.012 0.000 2.141 1093 L HA -0.157 4.183 4.340 0.000 0.000 0.209 1093 L C 2.257 179.120 176.870 -0.011 0.000 1.094 1093 L CA 0.719 55.547 54.840 -0.019 0.000 0.763 1093 L CB -0.236 41.806 42.059 -0.028 0.000 0.908 1093 L HN 0.130 nan 8.230 nan 0.000 0.437 1094 N N -0.357 118.340 118.700 -0.006 0.000 2.142 1094 N HA -0.244 4.496 4.740 0.000 0.000 0.186 1094 N C 1.855 177.365 175.510 -0.000 0.000 1.023 1094 N CA 1.047 54.095 53.050 -0.002 0.000 0.852 1094 N CB 0.065 38.552 38.487 -0.000 0.000 0.998 1094 N HN 0.132 nan 8.380 nan 0.000 0.424 1095 Q N 0.357 120.158 119.800 0.001 0.000 2.046 1095 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 1095 Q C 1.866 177.868 176.000 0.003 0.000 0.975 1095 Q CA 1.170 56.974 55.803 0.003 0.000 0.836 1095 Q CB -0.764 27.977 28.738 0.005 0.000 0.896 1095 Q HN 0.444 nan 8.270 nan 0.000 0.428 1096 L N -0.381 120.843 121.223 0.001 0.000 2.187 1096 L HA 0.013 4.353 4.340 0.000 0.000 0.213 1096 L C 0.761 177.631 176.870 0.000 0.000 1.100 1096 L CA 1.516 56.356 54.840 0.000 0.000 0.765 1096 L CB -0.042 42.014 42.059 -0.005 0.000 0.904 1096 L HN 0.303 nan 8.230 nan 0.000 0.437 1097 L N 0.138 121.360 121.223 -0.001 0.000 3.108 1097 L HA 0.223 4.563 4.340 0.000 0.000 0.251 1097 L C 0.207 177.079 176.870 0.002 0.000 1.315 1097 L CA -0.295 54.545 54.840 0.000 0.000 1.048 1097 L CB -0.225 41.833 42.059 -0.002 0.000 1.432 1097 L HN -0.008 nan 8.230 nan 0.000 0.543 1098 K N 0.597 120.999 120.400 0.003 0.000 2.368 1098 K HA 0.366 4.686 4.320 0.000 0.000 0.282 1098 K C 1.105 177.707 176.600 0.005 0.000 1.035 1098 K CA 0.757 57.047 56.287 0.004 0.000 0.973 1098 K CB 1.092 33.594 32.500 0.005 0.000 0.957 1098 K HN 0.379 nan 8.250 nan 0.000 0.474 1099 G N 1.391 110.194 108.800 0.004 0.000 2.308 1099 G HA2 -0.257 3.703 3.960 0.000 0.000 0.221 1099 G HA3 -0.257 3.703 3.960 0.000 0.000 0.221 1099 G C 0.206 175.109 174.900 0.004 0.000 1.032 1099 G CA -0.194 44.909 45.100 0.004 0.000 0.623 1099 G HN 0.451 nan 8.290 nan 0.000 0.506 1100 V N 2.077 121.994 119.914 0.004 0.000 2.740 1100 V HA 0.485 4.605 4.120 0.000 0.000 0.303 1100 V C 0.609 176.704 176.094 0.002 0.000 1.054 1100 V CA 1.206 63.508 62.300 0.003 0.000 1.106 1100 V CB 1.432 33.257 31.823 0.003 0.000 0.957 1100 V HN 0.398 nan 8.190 nan 0.000 0.486 1101 T N 5.989 120.544 114.554 0.002 0.000 2.892 1101 T HA 0.478 4.828 4.350 0.000 0.000 0.311 1101 T C -0.183 174.517 174.700 -0.001 0.000 1.033 1101 T CA -0.198 61.902 62.100 0.000 0.000 0.991 1101 T CB 0.488 69.356 68.868 -0.000 0.000 0.981 1101 T HN 0.385 nan 8.240 nan 0.000 0.457 1102 I N 3.236 123.805 120.570 -0.002 0.000 2.406 1102 I HA 0.274 4.444 4.170 0.000 0.000 0.293 1102 I C 1.143 177.256 176.117 -0.007 0.000 1.101 1102 I CA -0.540 60.758 61.300 -0.003 0.000 1.334 1102 I CB 0.380 38.377 38.000 -0.004 0.000 1.421 1102 I HN 0.655 nan 8.210 nan 0.000 0.513 1103 A N 4.583 127.399 122.820 -0.007 0.000 2.561 1103 A HA 0.114 4.434 4.320 0.000 0.000 0.251 1103 A C 1.117 178.692 177.584 -0.015 0.000 1.062 1103 A CA 0.335 52.366 52.037 -0.009 0.000 0.761 1103 A CB -0.113 18.882 19.000 -0.008 0.000 0.986 1103 A HN 0.874 nan 8.150 nan 0.000 0.510 1104 S N 1.126 116.815 115.700 -0.017 0.000 3.698 1104 S HA -0.167 4.303 4.470 0.000 0.000 0.338 1104 S C 1.095 175.675 174.600 -0.034 0.000 1.089 1104 S CA 1.101 59.286 58.200 -0.025 0.000 0.991 1104 S CB -1.428 61.756 63.200 -0.027 0.000 0.909 1104 S HN 1.793 nan 8.310 nan 0.000 0.485 1105 G N -0.024 108.759 108.800 -0.028 0.000 2.939 1105 G HA2 0.509 4.469 3.960 0.000 0.000 0.216 1105 G HA3 0.509 4.469 3.960 0.000 0.000 0.216 1105 G C 0.888 175.771 174.900 -0.028 0.000 1.125 1105 G CA 0.802 45.883 45.100 -0.032 0.000 0.766 1105 G HN 1.538 nan 8.290 nan 0.000 0.541 1106 G N -0.676 108.110 108.800 -0.022 0.000 2.697 1106 G HA2 0.091 4.051 3.960 0.000 0.000 0.240 1106 G HA3 0.091 4.051 3.960 0.000 0.000 0.240 1106 G C 0.179 175.073 174.900 -0.010 0.000 1.346 1106 G CA 0.380 45.470 45.100 -0.017 0.000 0.887 1106 G HN 1.448 nan 8.290 nan 0.000 0.569 1107 V N -2.255 117.655 119.914 -0.008 0.000 3.177 1107 V HA 0.865 4.985 4.120 0.000 0.000 0.319 1107 V C 0.775 176.866 176.094 -0.005 0.000 1.125 1107 V CA -0.758 61.539 62.300 -0.004 0.000 1.029 1107 V CB 1.794 33.617 31.823 -0.001 0.000 1.119 1107 V HN 1.337 nan 8.190 nan 0.000 0.452 1108 L N 1.936 123.156 121.223 -0.006 0.000 2.292 1108 L HA 0.543 4.883 4.340 0.000 0.000 0.284 1108 L C -2.155 174.707 176.870 -0.014 0.000 1.065 1108 L CA -1.701 53.134 54.840 -0.008 0.000 0.806 1108 L CB 1.486 43.540 42.059 -0.009 0.000 1.175 1108 L HN 0.629 nan 8.230 nan 0.000 0.431 1109 P HA 0.075 nan 4.420 nan 0.000 0.260 1109 P C -1.439 175.840 177.300 -0.034 0.000 1.185 1109 P CA 0.466 63.555 63.100 -0.018 0.000 0.763 1109 P CB 0.252 31.945 31.700 -0.012 0.000 0.776 1110 N N 2.923 121.596 118.700 -0.045 0.000 2.521 1110 N HA 0.443 5.183 4.740 0.000 0.000 0.269 1110 N C -1.933 173.520 175.510 -0.094 0.000 1.079 1110 N CA -0.473 52.525 53.050 -0.087 0.000 0.980 1110 N CB 1.040 39.456 38.487 -0.117 0.000 1.667 1110 N HN 0.121 nan 8.380 nan 0.000 0.498 1111 I N 2.942 123.443 120.570 -0.116 0.000 2.497 1111 I HA 0.233 4.403 4.170 0.000 0.000 0.284 1111 I C -0.390 175.667 176.117 -0.099 0.000 1.060 1111 I CA -0.717 60.542 61.300 -0.069 0.000 1.071 1111 I CB 1.179 39.168 38.000 -0.018 0.000 1.216 1111 I HN 0.642 nan 8.210 nan 0.000 0.442 1112 H N 7.058 126.129 119.070 0.001 0.000 3.058 1112 H HA -0.033 4.523 4.556 0.000 0.000 0.347 1112 H C -1.362 173.966 175.328 0.001 0.000 1.087 1112 H CA -0.055 55.993 56.048 0.001 0.000 1.375 1112 H CB 0.378 30.140 29.762 0.001 0.000 1.312 1112 H HN 0.384 nan 8.280 nan 0.000 0.607 1113 P HA -0.071 nan 4.420 nan 0.000 0.236 1113 P C 0.444 177.780 177.300 0.059 0.000 1.177 1113 P CA 0.794 63.926 63.100 0.054 0.000 0.773 1113 P CB 0.454 32.176 31.700 0.036 0.000 0.878 1114 E N -0.019 120.230 120.200 0.083 0.000 2.268 1114 E HA -0.036 4.314 4.350 0.000 0.000 0.195 1114 E C 1.958 178.583 176.600 0.043 0.000 0.995 1114 E CA 0.807 57.237 56.400 0.050 0.000 0.836 1114 E CB -0.738 28.983 29.700 0.035 0.000 0.763 1114 E HN 0.315 nan 8.360 nan 0.000 0.491 1115 L N -0.196 121.063 121.223 0.060 0.000 2.354 1115 L HA 0.145 4.485 4.340 0.000 0.000 0.212 1115 L C 0.621 177.510 176.870 0.031 0.000 1.091 1115 L CA -0.210 54.657 54.840 0.044 0.000 0.828 1115 L CB -0.218 41.876 42.059 0.059 0.000 0.973 1115 L HN 0.067 nan 8.230 nan 0.000 0.461 1116 L N 0.352 121.593 121.223 0.031 0.000 2.581 1116 L HA -0.156 4.184 4.340 0.000 0.000 0.299 1116 L C 1.825 178.704 176.870 0.015 0.000 1.261 1116 L CA 0.068 54.920 54.840 0.020 0.000 0.866 1116 L CB 0.105 42.174 42.059 0.017 0.000 1.113 1116 L HN 0.183 nan 8.230 nan 0.000 0.514 1117 A N 3.376 126.203 122.820 0.011 0.000 1.877 1117 A HA -0.255 4.065 4.320 0.000 0.000 0.218 1117 A C 1.901 179.490 177.584 0.008 0.000 1.301 1117 A CA 2.795 54.837 52.037 0.009 0.000 0.699 1117 A CB -0.239 18.765 19.000 0.007 0.000 0.844 1117 A HN 1.007 nan 8.150 nan 0.000 0.464 1118 K N -5.088 115.316 120.400 0.008 0.000 3.007 1118 K HA 0.132 4.452 4.320 0.000 0.000 0.285 1118 K C -0.791 175.812 176.600 0.006 0.000 2.911 1118 K CA 0.284 56.575 56.287 0.007 0.000 1.590 1118 K CB 0.030 32.534 32.500 0.006 0.000 3.131 1118 K HN 0.280 nan 8.250 nan 0.000 0.338 1119 K N 0.000 120.403 120.400 0.005 0.000 2.780 1119 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1119 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1119 K CB 0.000 32.502 32.500 0.004 0.000 1.064 1119 K HN 0.000 nan 8.250 nan 0.000 0.543