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 1p34_1_G DATA FIRST_RESID 1013 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPKK 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 1013 K HA 0.000 nan 4.320 nan 0.000 0.191 1013 K C 0.000 176.604 176.600 0.007 0.000 0.988 1013 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1013 K CB 0.000 32.504 32.500 0.006 0.000 1.064 1014 A N 3.677 126.501 122.820 0.007 0.000 2.273 1014 A HA 0.738 5.058 4.320 -0.000 0.000 0.315 1014 A C -0.957 176.633 177.584 0.010 0.000 1.256 1014 A CA -0.555 51.487 52.037 0.009 0.000 0.851 1014 A CB 0.881 19.885 19.000 0.008 0.000 1.172 1014 A HN 0.402 nan 8.150 nan 0.000 0.508 1015 K N 1.536 121.944 120.400 0.013 0.000 2.207 1015 K HA 0.587 4.907 4.320 -0.000 0.000 0.255 1015 K C 0.288 176.899 176.600 0.019 0.000 0.941 1015 K CA -0.163 56.133 56.287 0.015 0.000 0.825 1015 K CB 1.191 33.700 32.500 0.015 0.000 1.119 1015 K HN 0.718 nan 8.250 nan 0.000 0.430 1016 T N 0.763 115.329 114.554 0.021 0.000 2.907 1016 T HA 0.231 4.581 4.350 -0.000 0.000 0.298 1016 T C 1.011 175.730 174.700 0.033 0.000 1.017 1016 T CA -0.338 61.778 62.100 0.026 0.000 1.118 1016 T CB 0.894 69.778 68.868 0.027 0.000 0.948 1016 T HN 0.629 nan 8.240 nan 0.000 0.531 1017 R N 1.627 122.152 120.500 0.041 0.000 2.139 1017 R HA -0.104 4.236 4.340 -0.000 0.000 0.243 1017 R C 2.681 179.009 176.300 0.047 0.000 1.145 1017 R CA 1.565 57.694 56.100 0.047 0.000 0.976 1017 R CB -0.587 29.752 30.300 0.064 0.000 0.866 1017 R HN 0.698 nan 8.270 nan 0.000 0.449 1018 S N 0.439 116.170 115.700 0.051 0.000 2.382 1018 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 1018 S C 2.107 176.733 174.600 0.044 0.000 1.027 1018 S CA 1.645 59.879 58.200 0.057 0.000 0.991 1018 S CB -0.111 63.128 63.200 0.065 0.000 0.823 1018 S HN 0.522 nan 8.310 nan 0.000 0.469 1019 S N 2.046 117.767 115.700 0.035 0.000 2.387 1019 S HA 0.009 4.479 4.470 -0.000 0.000 0.226 1019 S C 1.802 176.415 174.600 0.022 0.000 1.026 1019 S CA 0.347 58.563 58.200 0.027 0.000 0.972 1019 S CB -0.333 62.880 63.200 0.023 0.000 0.814 1019 S HN 0.401 nan 8.310 nan 0.000 0.477 1020 R N 1.570 122.084 120.500 0.023 0.000 2.091 1020 R HA 0.062 4.402 4.340 -0.000 0.000 0.238 1020 R C 2.588 178.897 176.300 0.015 0.000 1.136 1020 R CA 1.413 57.525 56.100 0.019 0.000 0.959 1020 R CB -0.705 29.609 30.300 0.023 0.000 0.856 1020 R HN 0.594 nan 8.270 nan 0.000 0.437 1021 A N 0.186 123.017 122.820 0.019 0.000 2.119 1021 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 1021 A C 1.299 178.885 177.584 0.004 0.000 1.152 1021 A CA 0.785 52.827 52.037 0.009 0.000 0.708 1021 A CB -0.108 18.901 19.000 0.015 0.000 0.805 1021 A HN 0.458 nan 8.150 nan 0.000 0.460 1022 G N -0.815 107.994 108.800 0.014 0.000 2.289 1022 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.280 1022 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.280 1022 G C -0.278 174.634 174.900 0.020 0.000 1.089 1022 G CA 0.453 45.562 45.100 0.014 0.000 0.939 1022 G HN 0.511 nan 8.290 nan 0.000 0.499 1023 L N -1.045 120.201 121.223 0.039 0.000 2.354 1023 L HA 0.502 4.842 4.340 -0.000 0.000 0.264 1023 L C 1.187 178.118 176.870 0.102 0.000 1.008 1023 L CA -1.310 53.567 54.840 0.062 0.000 0.819 1023 L CB 1.649 43.748 42.059 0.067 0.000 1.339 1023 L HN -0.007 nan 8.230 nan 0.000 0.420 1024 Q N 0.624 120.515 119.800 0.152 0.000 2.269 1024 Q HA 0.150 4.490 4.340 -0.000 0.000 0.201 1024 Q C -0.066 176.083 176.000 0.248 0.000 0.946 1024 Q CA 0.833 56.744 55.803 0.181 0.000 0.877 1024 Q CB 0.123 28.987 28.738 0.210 0.000 0.963 1024 Q HN 0.333 nan 8.270 nan 0.000 0.472 1025 F N 2.998 122.957 119.950 0.015 0.000 2.429 1025 F HA 0.143 4.670 4.527 0.000 0.000 0.348 1025 F C -1.563 174.251 175.800 0.023 0.000 1.109 1025 F CA -2.752 55.259 58.000 0.019 0.000 1.232 1025 F CB 0.288 39.300 39.000 0.021 0.000 1.157 1025 F HN -0.084 nan 8.300 nan 0.000 0.564 1026 P HA -0.003 nan 4.420 nan 0.000 0.262 1026 P C 0.758 178.116 177.300 0.098 0.000 1.455 1026 P CA 0.362 63.492 63.100 0.050 0.000 1.217 1026 P CB 0.321 32.012 31.700 -0.017 0.000 1.625 1027 V N 3.941 123.919 119.914 0.106 0.000 2.343 1027 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 1027 V C 2.769 178.937 176.094 0.124 0.000 1.051 1027 V CA 2.676 65.042 62.300 0.110 0.000 1.036 1027 V CB -1.463 30.416 31.823 0.093 0.000 0.654 1027 V HN 0.520 nan 8.190 nan 0.000 0.451 1028 G N -0.480 108.382 108.800 0.103 0.000 2.422 1028 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 1028 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 1028 G C 1.723 176.687 174.900 0.107 0.000 1.146 1028 G CA 0.976 46.138 45.100 0.103 0.000 0.769 1028 G HN 0.460 nan 8.290 nan 0.000 0.547 1029 R N -0.199 120.351 120.500 0.083 0.000 2.066 1029 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 1029 R C 2.587 178.952 176.300 0.108 0.000 1.131 1029 R CA 1.254 57.399 56.100 0.074 0.000 0.955 1029 R CB -0.443 29.881 30.300 0.040 0.000 0.851 1029 R HN 0.200 nan 8.270 nan 0.000 0.432 1030 V N 0.953 120.940 119.914 0.121 0.000 2.469 1030 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 1030 V C 2.366 178.554 176.094 0.156 0.000 1.064 1030 V CA 2.011 64.386 62.300 0.126 0.000 1.066 1030 V CB -0.790 31.104 31.823 0.118 0.000 0.667 1030 V HN 0.482 nan 8.190 nan 0.000 0.461 1031 H N 0.517 119.626 119.070 0.065 0.000 2.321 1031 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 1031 H C 2.510 177.876 175.328 0.062 0.000 1.087 1031 H CA 2.223 58.307 56.048 0.061 0.000 1.319 1031 H CB -0.108 29.684 29.762 0.049 0.000 1.379 1031 H HN 0.271 nan 8.280 nan 0.000 0.501 1032 R N 0.088 120.706 120.500 0.197 0.000 2.083 1032 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 1032 R C 2.676 179.049 176.300 0.121 0.000 1.137 1032 R CA 1.539 57.699 56.100 0.100 0.000 0.951 1032 R CB -0.253 30.080 30.300 0.055 0.000 0.851 1032 R HN 0.298 nan 8.270 nan 0.000 0.434 1033 L N 0.544 121.847 121.223 0.133 0.000 2.131 1033 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 1033 L C 2.429 179.432 176.870 0.223 0.000 1.092 1033 L CA 0.967 55.895 54.840 0.146 0.000 0.759 1033 L CB -0.349 41.790 42.059 0.134 0.000 0.903 1033 L HN 0.284 nan 8.230 nan 0.000 0.435 1034 L N -0.638 120.725 121.223 0.234 0.000 2.027 1034 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 1034 L C 2.894 179.942 176.870 0.297 0.000 1.074 1034 L CA 1.260 56.286 54.840 0.311 0.000 0.745 1034 L CB -0.414 41.752 42.059 0.178 0.000 0.898 1034 L HN 0.204 nan 8.230 nan 0.000 0.433 1035 R N 0.293 120.922 120.500 0.215 0.000 2.070 1035 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 1035 R C 2.273 178.609 176.300 0.060 0.000 1.137 1035 R CA 1.463 57.644 56.100 0.136 0.000 0.945 1035 R CB -0.319 30.044 30.300 0.104 0.000 0.845 1035 R HN 0.317 nan 8.270 nan 0.000 0.430 1036 K N -0.091 120.338 120.400 0.048 0.000 2.211 1036 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 1036 K C 1.942 178.494 176.600 -0.079 0.000 1.050 1036 K CA 1.117 57.401 56.287 -0.005 0.000 0.945 1036 K CB -0.116 32.390 32.500 0.010 0.000 0.732 1036 K HN 0.297 nan 8.250 nan 0.000 0.451 1037 G N 1.086 109.818 108.800 -0.114 0.000 2.776 1037 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.209 1037 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.209 1037 G C -0.124 174.317 174.900 -0.766 0.000 1.145 1037 G CA 0.078 44.886 45.100 -0.487 0.000 0.791 1037 G HN 0.366 nan 8.290 nan 0.000 0.530 1038 N N -1.826 116.658 118.700 -0.360 0.000 2.735 1038 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 1038 N C 0.330 175.677 175.510 -0.271 0.000 1.083 1038 N CA 0.681 53.579 53.050 -0.254 0.000 0.703 1038 N CB -1.339 37.022 38.487 -0.210 0.000 1.005 1038 N HN 0.511 nan 8.380 nan 0.000 0.550 1039 Y N -1.106 119.204 120.300 0.016 0.000 2.519 1039 Y HA 0.431 4.981 4.550 -0.000 0.000 0.287 1039 Y C 1.377 177.282 175.900 0.008 0.000 1.128 1039 Y CA 0.880 58.986 58.100 0.011 0.000 1.282 1039 Y CB 0.426 38.892 38.460 0.011 0.000 1.027 1039 Y HN 0.342 nan 8.280 nan 0.000 0.551 1040 A N -1.096 121.801 122.820 0.129 0.000 2.567 1040 A HA 0.395 4.715 4.320 -0.000 0.000 0.291 1040 A C 0.411 178.028 177.584 0.055 0.000 1.048 1040 A CA -0.670 51.415 52.037 0.080 0.000 0.661 1040 A CB 0.497 19.548 19.000 0.084 0.000 1.288 1040 A HN -0.097 nan 8.150 nan 0.000 0.424 1041 E N 0.385 120.608 120.200 0.038 0.000 2.058 1041 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 1041 E C 0.458 177.083 176.600 0.041 0.000 0.997 1041 E CA 1.301 57.719 56.400 0.030 0.000 0.801 1041 E CB 0.009 29.722 29.700 0.022 0.000 0.746 1041 E HN 0.534 nan 8.360 nan 0.000 0.450 1042 R N -0.486 120.042 120.500 0.047 0.000 2.854 1042 R HA 0.572 4.912 4.340 -0.000 0.000 0.271 1042 R C -0.904 175.438 176.300 0.069 0.000 0.996 1042 R CA -0.676 55.459 56.100 0.057 0.000 0.961 1042 R CB 2.431 32.757 30.300 0.043 0.000 1.182 1042 R HN -0.195 nan 8.270 nan 0.000 0.479 1043 V N 1.202 121.172 119.914 0.094 0.000 2.482 1043 V HA 0.356 4.476 4.120 -0.000 0.000 0.295 1043 V C 0.473 176.603 176.094 0.059 0.000 1.026 1043 V CA -0.986 61.363 62.300 0.081 0.000 0.856 1043 V CB 1.605 33.514 31.823 0.144 0.000 1.001 1043 V HN 0.980 nan 8.190 nan 0.000 0.424 1044 G N 2.748 111.549 108.800 0.001 0.000 2.614 1044 G HA2 0.381 4.341 3.960 -0.000 0.000 0.239 1044 G HA3 0.381 4.341 3.960 -0.000 0.000 0.239 1044 G C 1.133 176.009 174.900 -0.040 0.000 1.240 1044 G CA 0.253 45.350 45.100 -0.004 0.000 0.842 1044 G HN 1.085 nan 8.290 nan 0.000 0.584 1045 A N 0.823 123.650 122.820 0.010 0.000 1.933 1045 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 1045 A C 2.450 180.020 177.584 -0.023 0.000 1.175 1045 A CA 2.247 54.298 52.037 0.024 0.000 0.628 1045 A CB -0.532 18.500 19.000 0.053 0.000 0.814 1045 A HN 1.079 nan 8.150 nan 0.000 0.444 1046 G N -1.587 107.203 108.800 -0.016 0.000 2.744 1046 G HA2 0.282 4.242 3.960 -0.000 0.000 0.211 1046 G HA3 0.282 4.242 3.960 -0.000 0.000 0.211 1046 G C 1.512 176.419 174.900 0.012 0.000 1.146 1046 G CA 0.973 46.078 45.100 0.009 0.000 0.787 1046 G HN 0.680 nan 8.290 nan 0.000 0.534 1047 A N 2.242 125.029 122.820 -0.054 0.000 1.883 1047 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 1047 A C 0.974 178.533 177.584 -0.042 0.000 1.186 1047 A CA 1.917 53.915 52.037 -0.065 0.000 0.624 1047 A CB -1.053 17.878 19.000 -0.113 0.000 0.822 1047 A HN 0.386 nan 8.150 nan 0.000 0.444 1048 P HA -0.064 nan 4.420 nan 0.000 0.221 1048 P C 1.581 178.893 177.300 0.020 0.000 1.150 1048 P CA 1.269 64.323 63.100 -0.075 0.000 0.800 1048 P CB -0.151 31.435 31.700 -0.191 0.000 0.787 1049 V N -0.530 119.401 119.914 0.029 0.000 2.270 1049 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 1049 V C 2.636 178.767 176.094 0.062 0.000 1.043 1049 V CA 1.772 64.100 62.300 0.047 0.000 1.014 1049 V CB -1.580 30.266 31.823 0.039 0.000 0.645 1049 V HN -0.045 nan 8.190 nan 0.000 0.447 1050 Y N 0.521 120.799 120.300 -0.037 0.000 2.097 1050 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 1050 Y C 2.263 178.138 175.900 -0.042 0.000 1.152 1050 Y CA 2.001 60.076 58.100 -0.042 0.000 1.136 1050 Y CB -0.432 37.999 38.460 -0.048 0.000 0.975 1050 Y HN 0.229 nan 8.280 nan 0.000 0.498 1051 L N 0.297 121.667 121.223 0.245 0.000 2.201 1051 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 1051 L C 2.145 179.064 176.870 0.082 0.000 1.105 1051 L CA 2.064 56.991 54.840 0.145 0.000 0.775 1051 L CB -1.191 40.901 42.059 0.056 0.000 0.913 1051 L HN 0.208 nan 8.230 nan 0.000 0.440 1052 A N -0.709 122.155 122.820 0.073 0.000 2.016 1052 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 1052 A C 2.418 179.971 177.584 -0.051 0.000 1.162 1052 A CA 1.068 53.149 52.037 0.074 0.000 0.662 1052 A CB -0.812 18.272 19.000 0.141 0.000 0.812 1052 A HN 0.526 nan 8.150 nan 0.000 0.450 1053 A N -0.329 122.452 122.820 -0.065 0.000 1.898 1053 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 1053 A C 2.168 179.670 177.584 -0.136 0.000 1.181 1053 A CA 1.726 53.681 52.037 -0.136 0.000 0.620 1053 A CB -0.829 18.046 19.000 -0.209 0.000 0.819 1053 A HN 0.341 nan 8.150 nan 0.000 0.442 1054 V N 0.200 120.065 119.914 -0.083 0.000 2.358 1054 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 1054 V C 2.557 178.630 176.094 -0.034 0.000 1.047 1054 V CA 1.801 64.097 62.300 -0.006 0.000 1.035 1054 V CB -0.778 31.090 31.823 0.075 0.000 0.658 1054 V HN 0.553 nan 8.190 nan 0.000 0.452 1055 L N -0.257 120.899 121.223 -0.113 0.000 2.012 1055 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 1055 L C 2.623 179.160 176.870 -0.555 0.000 1.073 1055 L CA 2.097 56.815 54.840 -0.204 0.000 0.748 1055 L CB -0.574 41.441 42.059 -0.074 0.000 0.891 1055 L HN 0.411 nan 8.230 nan 0.000 0.431 1056 E N -0.482 119.174 120.200 -0.906 0.000 2.038 1056 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 1056 E C 2.184 178.546 176.600 -0.397 0.000 1.000 1056 E CA 1.672 57.444 56.400 -1.046 0.000 0.803 1056 E CB -0.233 29.035 29.700 -0.720 0.000 0.750 1056 E HN 0.418 nan 8.360 nan 0.000 0.448 1057 Y N 1.222 121.339 120.300 -0.305 0.000 2.081 1057 Y HA -0.250 4.300 4.550 0.000 0.000 0.280 1057 Y C 1.930 177.750 175.900 -0.134 0.000 1.163 1057 Y CA 1.818 59.812 58.100 -0.177 0.000 1.135 1057 Y CB -0.447 37.927 38.460 -0.143 0.000 0.970 1057 Y HN 0.037 nan 8.280 nan 0.000 0.498 1058 L N -0.690 120.317 121.223 -0.359 0.000 2.083 1058 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 1058 L C 2.326 179.027 176.870 -0.281 0.000 1.083 1058 L CA 1.818 56.432 54.840 -0.378 0.000 0.752 1058 L CB -0.851 41.133 42.059 -0.126 0.000 0.899 1058 L HN 0.253 nan 8.230 nan 0.000 0.433 1059 T N -0.244 114.181 114.554 -0.214 0.000 2.788 1059 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 1059 T C 1.972 176.605 174.700 -0.112 0.000 1.044 1059 T CA 1.266 63.306 62.100 -0.100 0.000 1.139 1059 T CB -0.155 68.713 68.868 0.000 0.000 0.867 1059 T HN 0.458 nan 8.240 nan 0.000 0.454 1060 A N 1.277 123.988 122.820 -0.182 0.000 1.897 1060 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 1060 A C 2.192 179.668 177.584 -0.180 0.000 1.181 1060 A CA 1.724 53.676 52.037 -0.141 0.000 0.620 1060 A CB -0.549 18.376 19.000 -0.126 0.000 0.821 1060 A HN 0.443 nan 8.150 nan 0.000 0.443 1061 E N 0.365 120.370 120.200 -0.325 0.000 2.058 1061 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 1061 E C 1.704 178.213 176.600 -0.152 0.000 0.997 1061 E CA 1.676 57.906 56.400 -0.284 0.000 0.801 1061 E CB -0.338 29.097 29.700 -0.443 0.000 0.746 1061 E HN 0.643 nan 8.360 nan 0.000 0.450 1062 I N -0.070 120.423 120.570 -0.129 0.000 2.252 1062 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 1062 I C 2.163 178.257 176.117 -0.039 0.000 1.102 1062 I CA 0.731 61.991 61.300 -0.066 0.000 1.385 1062 I CB -0.168 37.805 38.000 -0.044 0.000 1.064 1062 I HN 0.162 nan 8.210 nan 0.000 0.414 1063 L N 0.308 121.508 121.223 -0.038 0.000 2.093 1063 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 1063 L C 2.575 179.431 176.870 -0.023 0.000 1.085 1063 L CA 1.046 55.877 54.840 -0.016 0.000 0.755 1063 L CB -0.535 41.521 42.059 -0.004 0.000 0.904 1063 L HN 0.228 nan 8.230 nan 0.000 0.435 1064 E N 1.135 121.311 120.200 -0.040 0.000 2.058 1064 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 1064 E C 2.106 178.687 176.600 -0.031 0.000 0.997 1064 E CA 1.674 58.053 56.400 -0.036 0.000 0.801 1064 E CB -0.306 29.366 29.700 -0.047 0.000 0.746 1064 E HN 0.403 nan 8.360 nan 0.000 0.450 1065 L N -0.244 120.959 121.223 -0.033 0.000 2.109 1065 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 1065 L C 2.574 179.433 176.870 -0.018 0.000 1.086 1065 L CA 0.924 55.750 54.840 -0.024 0.000 0.760 1065 L CB -0.564 41.481 42.059 -0.022 0.000 0.910 1065 L HN 0.231 nan 8.230 nan 0.000 0.437 1066 A N 0.498 123.313 122.820 -0.008 0.000 1.930 1066 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 1066 A C 2.408 179.976 177.584 -0.027 0.000 1.175 1066 A CA 1.539 53.584 52.037 0.014 0.000 0.627 1066 A CB -1.201 17.825 19.000 0.042 0.000 0.815 1066 A HN 0.414 nan 8.150 nan 0.000 0.443 1067 G N 0.565 109.347 108.800 -0.031 0.000 2.514 1067 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 1067 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 1067 G C 1.384 176.235 174.900 -0.082 0.000 1.198 1067 G CA 1.171 46.240 45.100 -0.052 0.000 0.780 1067 G HN 0.541 nan 8.290 nan 0.000 0.565 1068 N N 1.543 120.207 118.700 -0.060 0.000 2.060 1068 N HA -0.174 4.566 4.740 -0.000 0.000 0.195 1068 N C 2.453 177.909 175.510 -0.091 0.000 1.028 1068 N CA 1.631 54.644 53.050 -0.061 0.000 0.861 1068 N CB -0.798 37.666 38.487 -0.039 0.000 1.029 1068 N HN 0.346 nan 8.380 nan 0.000 0.428 1069 A N 0.898 123.661 122.820 -0.095 0.000 1.940 1069 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 1069 A C 2.399 179.794 177.584 -0.315 0.000 1.176 1069 A CA 2.044 54.010 52.037 -0.118 0.000 0.631 1069 A CB -0.797 18.186 19.000 -0.028 0.000 0.814 1069 A HN 0.364 nan 8.150 nan 0.000 0.446 1070 A N -0.367 122.170 122.820 -0.473 0.000 1.873 1070 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 1070 A C 2.265 179.668 177.584 -0.303 0.000 1.186 1070 A CA 1.661 53.289 52.037 -0.682 0.000 0.616 1070 A CB -0.524 18.227 19.000 -0.416 0.000 0.823 1070 A HN 0.551 nan 8.150 nan 0.000 0.442 1071 R N -0.148 120.246 120.500 -0.177 0.000 2.083 1071 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 1071 R C 1.206 177.457 176.300 -0.081 0.000 1.137 1071 R CA 1.890 57.930 56.100 -0.100 0.000 0.951 1071 R CB -0.460 29.798 30.300 -0.069 0.000 0.851 1071 R HN 0.470 nan 8.270 nan 0.000 0.434 1072 D N 0.208 120.559 120.400 -0.083 0.000 2.263 1072 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 1072 D C 0.717 176.994 176.300 -0.038 0.000 0.971 1072 D CA 0.877 54.847 54.000 -0.050 0.000 0.867 1072 D CB -0.193 40.583 40.800 -0.039 0.000 0.929 1072 D HN 0.335 nan 8.370 nan 0.000 0.492 1073 N N 0.774 119.439 118.700 -0.057 0.000 2.235 1073 N HA -0.027 4.713 4.740 -0.000 0.000 0.209 1073 N C -0.306 175.201 175.510 -0.006 0.000 1.122 1073 N CA 0.022 53.067 53.050 -0.008 0.000 0.845 1073 N CB 0.626 39.144 38.487 0.050 0.000 1.004 1073 N HN -0.051 nan 8.380 nan 0.000 0.499 1074 K N 0.538 120.922 120.400 -0.027 0.000 3.150 1074 K HA -0.166 4.154 4.320 -0.000 0.000 0.267 1074 K C -0.547 176.047 176.600 -0.010 0.000 1.028 1074 K CA 0.870 57.147 56.287 -0.016 0.000 0.753 1074 K CB -1.874 30.624 32.500 -0.003 0.000 1.288 1074 K HN 0.407 nan 8.250 nan 0.000 0.473 1075 K N -0.645 119.736 120.400 -0.030 0.000 2.426 1075 K HA 0.373 4.693 4.320 -0.000 0.000 0.251 1075 K C 1.054 177.634 176.600 -0.032 0.000 0.941 1075 K CA -0.169 56.114 56.287 -0.007 0.000 0.808 1075 K CB 1.639 34.169 32.500 0.051 0.000 1.265 1075 K HN 0.166 nan 8.250 nan 0.000 0.432 1076 T N -2.038 112.515 114.554 -0.002 0.000 3.010 1076 T HA 0.112 4.462 4.350 -0.000 0.000 0.257 1076 T C 0.556 175.263 174.700 0.011 0.000 1.020 1076 T CA -0.112 61.984 62.100 -0.008 0.000 0.938 1076 T CB 0.225 69.092 68.868 -0.002 0.000 1.049 1076 T HN 0.427 nan 8.240 nan 0.000 0.522 1077 R N 1.326 121.852 120.500 0.043 0.000 2.310 1077 R HA 0.567 4.907 4.340 -0.000 0.000 0.324 1077 R C -0.875 175.508 176.300 0.138 0.000 0.955 1077 R CA -0.859 55.279 56.100 0.064 0.000 0.830 1077 R CB 0.529 30.861 30.300 0.054 0.000 1.154 1077 R HN 0.280 nan 8.270 nan 0.000 0.458 1078 I N 7.120 127.768 120.570 0.131 0.000 2.598 1078 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 1078 I C 0.675 176.893 176.117 0.168 0.000 1.140 1078 I CA 0.252 61.693 61.300 0.233 0.000 1.420 1078 I CB 0.410 38.482 38.000 0.120 0.000 1.387 1078 I HN 0.567 nan 8.210 nan 0.000 0.553 1079 I N 4.090 124.738 120.570 0.131 0.000 3.170 1079 I HA 0.508 4.678 4.170 -0.000 0.000 0.312 1079 I C -2.257 173.791 176.117 -0.115 0.000 1.085 1079 I CA -2.391 58.864 61.300 -0.075 0.000 0.999 1079 I CB 1.066 38.959 38.000 -0.177 0.000 1.233 1079 I HN 0.203 nan 8.210 nan 0.000 0.467 1080 P HA -0.209 nan 4.420 nan 0.000 0.216 1080 P C 1.447 178.694 177.300 -0.088 0.000 1.157 1080 P CA 1.544 64.604 63.100 -0.067 0.000 0.880 1080 P CB -0.035 31.632 31.700 -0.055 0.000 0.791 1081 R N -0.452 119.945 120.500 -0.171 0.000 2.105 1081 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 1081 R C 2.093 178.344 176.300 -0.081 0.000 1.135 1081 R CA 1.907 57.916 56.100 -0.151 0.000 0.967 1081 R CB -1.649 28.522 30.300 -0.215 0.000 0.861 1081 R HN 0.384 nan 8.270 nan 0.000 0.442 1082 H N -0.783 118.286 119.070 -0.002 0.000 2.423 1082 H HA -0.011 4.545 4.556 -0.000 0.000 0.297 1082 H C 1.856 177.181 175.328 -0.005 0.000 1.075 1082 H CA 1.326 57.372 56.048 -0.003 0.000 1.342 1082 H CB 0.044 29.804 29.762 -0.003 0.000 1.395 1082 H HN 0.130 nan 8.280 nan 0.000 0.530 1083 L N 0.215 121.491 121.223 0.087 0.000 2.109 1083 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 1083 L C 2.656 179.543 176.870 0.029 0.000 1.086 1083 L CA 1.002 55.870 54.840 0.047 0.000 0.760 1083 L CB -0.249 41.826 42.059 0.026 0.000 0.910 1083 L HN 0.235 nan 8.230 nan 0.000 0.437 1084 Q N 0.817 120.628 119.800 0.018 0.000 2.050 1084 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 1084 Q C 2.164 178.176 176.000 0.020 0.000 0.980 1084 Q CA 1.747 57.557 55.803 0.011 0.000 0.840 1084 Q CB -0.322 28.416 28.738 0.000 0.000 0.898 1084 Q HN 0.446 nan 8.270 nan 0.000 0.424 1085 L N -0.095 121.150 121.223 0.036 0.000 2.131 1085 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 1085 L C 2.421 179.308 176.870 0.030 0.000 1.092 1085 L CA 0.920 55.783 54.840 0.039 0.000 0.759 1085 L CB -0.711 41.387 42.059 0.065 0.000 0.903 1085 L HN 0.377 nan 8.230 nan 0.000 0.435 1086 A N -0.370 122.469 122.820 0.032 0.000 1.873 1086 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 1086 A C 2.324 179.912 177.584 0.007 0.000 1.186 1086 A CA 1.582 53.629 52.037 0.016 0.000 0.616 1086 A CB -0.742 18.267 19.000 0.015 0.000 0.823 1086 A HN 0.151 nan 8.150 nan 0.000 0.442 1087 V N 0.960 120.879 119.914 0.007 0.000 2.270 1087 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 1087 V C 2.639 178.735 176.094 0.004 0.000 1.043 1087 V CA 2.075 64.376 62.300 0.002 0.000 1.014 1087 V CB -0.812 31.013 31.823 0.003 0.000 0.645 1087 V HN 0.539 nan 8.190 nan 0.000 0.447 1088 R N 0.516 121.020 120.500 0.007 0.000 2.189 1088 R HA -0.023 4.317 4.340 -0.000 0.000 0.223 1088 R C 1.466 177.769 176.300 0.006 0.000 1.092 1088 R CA 0.785 56.889 56.100 0.006 0.000 0.989 1088 R CB -0.774 29.530 30.300 0.007 0.000 0.876 1088 R HN 0.492 nan 8.270 nan 0.000 0.457 1089 N N 1.345 120.049 118.700 0.007 0.000 2.398 1089 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 1089 N C -0.614 174.898 175.510 0.004 0.000 1.122 1089 N CA 0.425 53.479 53.050 0.006 0.000 0.866 1089 N CB 0.156 38.647 38.487 0.007 0.000 0.970 1089 N HN 0.284 nan 8.380 nan 0.000 0.462 1090 D N 0.125 120.526 120.400 0.003 0.000 2.414 1090 D HA 0.072 4.712 4.640 -0.000 0.000 0.232 1090 D C 1.062 177.364 176.300 0.003 0.000 1.070 1090 D CA -0.422 53.579 54.000 0.002 0.000 0.839 1090 D CB 1.509 42.308 40.800 -0.002 0.000 1.079 1090 D HN -0.017 nan 8.370 nan 0.000 0.521 1091 E N 2.823 123.026 120.200 0.005 0.000 2.048 1091 E HA -0.320 4.030 4.350 -0.000 0.000 0.202 1091 E C 1.007 177.611 176.600 0.007 0.000 1.021 1091 E CA 1.668 58.072 56.400 0.006 0.000 0.825 1091 E CB 0.237 29.941 29.700 0.007 0.000 0.756 1091 E HN 0.652 nan 8.360 nan 0.000 0.454 1092 E N 0.058 120.264 120.200 0.009 0.000 2.047 1092 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 1092 E C 2.370 178.975 176.600 0.009 0.000 0.987 1092 E CA 1.130 57.538 56.400 0.012 0.000 0.799 1092 E CB -0.097 29.615 29.700 0.019 0.000 0.752 1092 E HN 0.357 nan 8.360 nan 0.000 0.449 1093 L N 1.095 122.320 121.223 0.003 0.000 2.093 1093 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 1093 L C 2.371 179.242 176.870 0.002 0.000 1.085 1093 L CA 0.933 55.772 54.840 -0.002 0.000 0.755 1093 L CB -0.422 41.630 42.059 -0.011 0.000 0.904 1093 L HN 0.163 nan 8.230 nan 0.000 0.435 1094 N N 0.612 119.314 118.700 0.003 0.000 2.166 1094 N HA -0.255 4.485 4.740 -0.000 0.000 0.186 1094 N C 1.822 177.335 175.510 0.005 0.000 1.019 1094 N CA 1.515 54.568 53.050 0.004 0.000 0.856 1094 N CB -0.004 38.486 38.487 0.005 0.000 0.993 1094 N HN 0.188 nan 8.380 nan 0.000 0.426 1095 K N -0.190 120.214 120.400 0.007 0.000 2.007 1095 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 1095 K C 1.996 178.600 176.600 0.008 0.000 1.047 1095 K CA 1.070 57.362 56.287 0.007 0.000 0.937 1095 K CB -0.369 32.136 32.500 0.008 0.000 0.718 1095 K HN 0.231 nan 8.250 nan 0.000 0.438 1096 L N 1.409 122.638 121.223 0.009 0.000 2.081 1096 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 1096 L C 1.249 178.124 176.870 0.008 0.000 1.080 1096 L CA 1.691 56.537 54.840 0.010 0.000 0.754 1096 L CB -0.087 41.979 42.059 0.011 0.000 0.893 1096 L HN 0.210 nan 8.230 nan 0.000 0.433 1097 L N -0.565 120.662 121.223 0.007 0.000 2.984 1097 L HA 0.280 4.620 4.340 -0.000 0.000 0.246 1097 L C 1.881 178.755 176.870 0.006 0.000 1.268 1097 L CA 0.229 55.073 54.840 0.007 0.000 1.054 1097 L CB -0.476 41.586 42.059 0.005 0.000 1.393 1097 L HN 0.268 nan 8.230 nan 0.000 0.532 1098 G N 0.116 108.920 108.800 0.007 0.000 2.448 1098 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 1098 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 1098 G C 1.346 176.249 174.900 0.006 0.000 1.127 1098 G CA 0.230 45.334 45.100 0.006 0.000 0.766 1098 G HN 0.310 nan 8.290 nan 0.000 0.552 1099 R N -0.117 120.387 120.500 0.007 0.000 2.816 1099 R HA 0.351 4.691 4.340 -0.000 0.000 0.382 1099 R C -1.202 175.102 176.300 0.008 0.000 1.140 1099 R CA -0.067 56.037 56.100 0.007 0.000 1.050 1099 R CB 1.239 31.544 30.300 0.008 0.000 1.396 1099 R HN 0.130 nan 8.270 nan 0.000 0.583 1100 V N 0.499 120.417 119.914 0.007 0.000 2.656 1100 V HA 0.336 4.456 4.120 -0.000 0.000 0.307 1100 V C 0.073 176.171 176.094 0.006 0.000 1.051 1100 V CA -0.641 61.664 62.300 0.007 0.000 0.893 1100 V CB 2.328 34.157 31.823 0.009 0.000 0.999 1100 V HN 0.109 nan 8.190 nan 0.000 0.426 1101 T N 5.717 120.274 114.554 0.005 0.000 2.758 1101 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 1101 T C -0.124 174.577 174.700 0.002 0.000 0.981 1101 T CA -0.124 61.978 62.100 0.003 0.000 0.965 1101 T CB 0.757 69.626 68.868 0.002 0.000 0.927 1101 T HN 0.393 nan 8.240 nan 0.000 0.448 1102 I N 3.393 123.963 120.570 0.001 0.000 2.301 1102 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 1102 I C 1.060 177.173 176.117 -0.005 0.000 1.046 1102 I CA -0.767 60.532 61.300 -0.001 0.000 1.282 1102 I CB 0.713 38.712 38.000 -0.002 0.000 1.409 1102 I HN 0.675 nan 8.210 nan 0.000 0.484 1103 A N 6.253 129.070 122.820 -0.005 0.000 2.520 1103 A HA 0.032 4.352 4.320 -0.000 0.000 0.235 1103 A C 0.910 178.484 177.584 -0.015 0.000 1.065 1103 A CA 0.028 52.059 52.037 -0.008 0.000 0.764 1103 A CB 0.132 19.128 19.000 -0.007 0.000 1.002 1103 A HN 0.816 nan 8.150 nan 0.000 0.502 1104 Q N -0.398 119.392 119.800 -0.017 0.000 2.434 1104 Q HA -0.213 4.127 4.340 -0.000 0.000 0.299 1104 Q C 0.961 176.940 176.000 -0.035 0.000 1.286 1104 Q CA 1.193 56.981 55.803 -0.026 0.000 0.872 1104 Q CB -1.890 26.830 28.738 -0.030 0.000 1.193 1104 Q HN 1.202 nan 8.270 nan 0.000 0.466 1105 G N -1.205 107.579 108.800 -0.026 0.000 2.833 1105 G HA2 0.387 4.347 3.960 -0.000 0.000 0.210 1105 G HA3 0.387 4.347 3.960 -0.000 0.000 0.210 1105 G C 0.825 175.711 174.900 -0.022 0.000 1.139 1105 G CA 0.965 46.048 45.100 -0.027 0.000 0.771 1105 G HN 0.883 nan 8.290 nan 0.000 0.535 1106 G N -0.763 108.027 108.800 -0.017 0.000 2.697 1106 G HA2 0.116 4.076 3.960 -0.000 0.000 0.240 1106 G HA3 0.116 4.076 3.960 -0.000 0.000 0.240 1106 G C 0.091 174.988 174.900 -0.006 0.000 1.346 1106 G CA 0.566 45.659 45.100 -0.012 0.000 0.887 1106 G HN 1.533 nan 8.290 nan 0.000 0.569 1107 V N -2.620 117.292 119.914 -0.003 0.000 3.155 1107 V HA 0.857 4.977 4.120 -0.000 0.000 0.313 1107 V C 0.804 176.900 176.094 0.003 0.000 1.162 1107 V CA -1.300 61.000 62.300 0.000 0.000 1.048 1107 V CB 1.648 33.471 31.823 0.001 0.000 1.092 1107 V HN 1.079 nan 8.190 nan 0.000 0.447 1108 L N 1.242 122.468 121.223 0.005 0.000 2.417 1108 L HA 0.428 4.768 4.340 -0.000 0.000 0.268 1108 L C -2.109 174.765 176.870 0.006 0.000 1.158 1108 L CA -1.299 53.545 54.840 0.007 0.000 0.819 1108 L CB 0.549 42.613 42.059 0.007 0.000 1.112 1108 L HN 0.519 nan 8.230 nan 0.000 0.458 1109 P HA 0.171 nan 4.420 nan 0.000 0.271 1109 P C -1.087 176.216 177.300 0.005 0.000 1.226 1109 P CA 0.113 63.216 63.100 0.006 0.000 0.765 1109 P CB 0.489 32.193 31.700 0.007 0.000 0.835 1110 N N 2.957 121.660 118.700 0.004 0.000 2.718 1110 N HA 0.335 5.075 4.740 -0.000 0.000 0.260 1110 N C -1.948 173.563 175.510 0.003 0.000 1.089 1110 N CA -0.326 52.726 53.050 0.003 0.000 1.021 1110 N CB 0.807 39.296 38.487 0.003 0.000 1.618 1110 N HN 0.111 nan 8.380 nan 0.000 0.554 1111 I N 2.460 123.032 120.570 0.003 0.000 2.439 1111 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 1111 I C -0.198 175.921 176.117 0.002 0.000 1.021 1111 I CA -0.913 60.388 61.300 0.002 0.000 1.091 1111 I CB 1.796 39.798 38.000 0.002 0.000 1.242 1111 I HN 0.310 nan 8.210 nan 0.000 0.439 1112 Q N 3.610 123.411 119.800 0.002 0.000 2.283 1112 Q HA -0.028 4.312 4.340 -0.000 0.000 0.301 1112 Q C 1.497 177.498 176.000 0.002 0.000 1.063 1112 Q CA 0.318 56.122 55.803 0.002 0.000 0.952 1112 Q CB 0.649 29.388 28.738 0.002 0.000 1.166 1112 Q HN 0.905 nan 8.270 nan 0.000 0.381 1113 S N 1.460 117.160 115.700 0.002 0.000 2.387 1113 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 1113 S C 1.603 176.204 174.600 0.001 0.000 1.035 1113 S CA 1.381 59.582 58.200 0.002 0.000 1.014 1113 S CB -0.298 62.903 63.200 0.002 0.000 0.836 1113 S HN 0.482 nan 8.310 nan 0.000 0.466 1114 V N 1.053 120.968 119.914 0.001 0.000 3.078 1114 V HA 0.161 4.281 4.120 -0.000 0.000 0.265 1114 V C 1.792 177.887 176.094 0.001 0.000 1.122 1114 V CA 1.221 63.522 62.300 0.001 0.000 1.141 1114 V CB -0.591 31.233 31.823 0.001 0.000 0.735 1114 V HN 0.630 nan 8.190 nan 0.000 0.498 1115 L N -0.313 120.910 121.223 0.001 0.000 2.591 1115 L HA 0.227 4.567 4.340 -0.000 0.000 0.228 1115 L C 0.697 177.568 176.870 0.001 0.000 1.133 1115 L CA 0.035 54.876 54.840 0.001 0.000 0.880 1115 L CB -0.112 41.947 42.059 0.001 0.000 1.033 1115 L HN 0.219 nan 8.230 nan 0.000 0.450 1116 L N 1.413 122.637 121.223 0.001 0.000 2.395 1116 L HA 0.251 4.591 4.340 -0.000 0.000 0.269 1116 L C -1.626 175.244 176.870 0.001 0.000 1.133 1116 L CA -1.833 53.008 54.840 0.001 0.000 0.812 1116 L CB 0.192 42.252 42.059 0.001 0.000 1.125 1116 L HN -0.077 nan 8.230 nan 0.000 0.452 1117 P HA 0.050 nan 4.420 nan 0.000 0.268 1117 P C -1.173 176.127 177.300 0.001 0.000 1.204 1117 P CA -0.294 62.807 63.100 0.001 0.000 0.768 1117 P CB 0.398 32.099 31.700 0.001 0.000 0.842 1118 K N 3.613 124.013 120.400 0.001 0.000 2.307 1118 K HA 0.079 4.399 4.320 -0.000 0.000 0.285 1118 K C 0.740 177.340 176.600 0.001 0.000 1.073 1118 K CA -0.024 56.264 56.287 0.001 0.000 0.996 1118 K CB 0.142 32.642 32.500 0.001 0.000 0.994 1118 K HN 0.348 nan 8.250 nan 0.000 0.452 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