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 1w6s_1_B DATA FIRST_RESID 1001 DATA SEQUENCE YDGTKcKAAG NcWEPKPGFP EKIAGSKYDP KHDPKELNKQ ADSIKQMEER DATA SEQUENCE NKKRVENFKK TGKFEYDVAK ISA 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 1001 Y HA 0.000 nan 4.550 nan 0.000 0.000 1001 Y C 0.000 175.839 175.900 -0.102 0.000 0.000 1001 Y CA 0.000 58.009 58.100 -0.152 0.000 0.000 1001 Y CB 0.000 38.322 38.460 -0.230 0.000 0.000 1002 D N 2.172 122.460 120.400 -0.187 0.000 2.431 1002 D HA 0.325 4.963 4.640 -0.004 0.000 0.213 1002 D C 1.558 177.680 176.300 -0.297 0.000 1.130 1002 D CA 0.439 54.278 54.000 -0.268 0.000 0.834 1002 D CB 0.361 41.086 40.800 -0.125 0.000 0.985 1002 D HN 1.145 nan 8.370 nan 0.000 0.504 1003 G N 0.512 109.129 108.800 -0.304 0.000 2.179 1003 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.260 1003 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.260 1003 G C 1.076 175.971 174.900 -0.009 0.000 0.977 1003 G CA 0.930 45.952 45.100 -0.131 0.000 0.641 1003 G HN 0.691 nan 8.290 nan 0.000 0.533 1004 T N -2.530 112.018 114.554 -0.010 0.000 3.069 1004 T HA 0.435 4.783 4.350 -0.004 0.000 0.252 1004 T C 0.652 175.365 174.700 0.021 0.000 1.053 1004 T CA 0.329 62.431 62.100 0.003 0.000 0.964 1004 T CB 0.433 69.293 68.868 -0.013 0.000 1.005 1004 T HN 0.158 nan 8.240 nan 0.000 0.532 1005 K N 1.956 122.379 120.400 0.038 0.000 2.292 1005 K HA 0.486 4.804 4.320 -0.004 0.000 0.270 1005 K C -1.002 175.626 176.600 0.047 0.000 1.062 1005 K CA -0.460 55.847 56.287 0.034 0.000 0.916 1005 K CB 0.679 33.194 32.500 0.025 0.000 1.166 1005 K HN 0.275 nan 8.250 nan 0.000 0.458 1006 c N 3.110 121.735 118.600 0.041 0.000 2.319 1006 c HA 0.271 4.839 4.570 -0.004 0.000 0.323 1006 c C 1.445 175.560 174.090 0.041 0.000 1.277 1006 c CA -0.961 55.398 56.329 0.050 0.000 1.517 1006 c CB 0.585 43.123 42.510 0.048 0.000 2.206 1006 c HN 0.740 nan 8.230 nan 0.000 0.486 1007 K N 1.621 122.049 120.400 0.047 0.000 2.418 1007 K HA 0.480 4.798 4.320 -0.004 0.000 0.195 1007 K C 0.455 177.077 176.600 0.036 0.000 1.035 1007 K CA 0.661 56.971 56.287 0.039 0.000 1.003 1007 K CB 0.280 32.805 32.500 0.043 0.000 0.793 1007 K HN 0.664 nan 8.250 nan 0.000 0.494 1008 A N 0.420 123.264 122.820 0.040 0.000 2.610 1008 A HA 0.702 5.019 4.320 -0.004 0.000 0.291 1008 A C -1.298 176.307 177.584 0.035 0.000 1.086 1008 A CA -0.760 51.297 52.037 0.033 0.000 0.677 1008 A CB 0.880 19.898 19.000 0.031 0.000 1.278 1008 A HN 0.217 nan 8.150 nan 0.000 0.414 1009 A N -0.071 122.766 122.820 0.028 0.000 2.566 1009 A HA 0.474 4.792 4.320 -0.004 0.000 0.245 1009 A C 1.649 179.252 177.584 0.032 0.000 1.056 1009 A CA 1.324 53.378 52.037 0.028 0.000 0.757 1009 A CB -0.957 18.056 19.000 0.021 0.000 0.979 1009 A HN 2.857 nan 8.150 nan 0.000 0.508 1010 G N 1.560 110.382 108.800 0.037 0.000 2.155 1010 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.257 1010 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.257 1010 G C 0.122 175.055 174.900 0.056 0.000 0.983 1010 G CA 0.561 45.686 45.100 0.042 0.000 0.676 1010 G HN 1.311 nan 8.290 nan 0.000 0.528 1011 N N -0.354 118.385 118.700 0.066 0.000 2.716 1011 N HA 0.442 5.180 4.740 -0.004 0.000 0.253 1011 N C 0.535 176.112 175.510 0.112 0.000 1.170 1011 N CA -0.039 53.063 53.050 0.087 0.000 0.807 1011 N CB 0.163 38.692 38.487 0.070 0.000 1.183 1011 N HN 0.123 nan 8.380 nan 0.000 0.524 1012 c N 1.297 119.987 118.600 0.150 0.000 3.336 1012 c HA 0.307 4.875 4.570 -0.004 0.000 0.291 1012 c C 0.775 175.003 174.090 0.230 0.000 1.363 1012 c CA -0.959 55.467 56.329 0.162 0.000 1.737 1012 c CB -1.867 40.729 42.510 0.142 0.000 2.274 1012 c HN 0.747 nan 8.230 nan 0.000 0.663 1013 W N 3.375 124.697 121.300 0.036 0.000 2.193 1013 W HA 0.348 5.006 4.660 -0.004 0.000 0.338 1013 W C -0.027 176.342 176.519 -0.250 0.000 1.310 1013 W CA 1.033 58.299 57.345 -0.130 0.000 1.243 1013 W CB 0.415 29.788 29.460 -0.145 0.000 1.165 1013 W HN 0.302 nan 8.180 nan 0.000 0.566 1014 E N 6.424 125.660 120.200 -1.607 0.000 2.340 1014 E HA 0.302 4.650 4.350 -0.004 0.000 0.273 1014 E C -2.341 173.006 176.600 -2.089 0.000 0.891 1014 E CA -2.243 53.309 56.400 -1.414 0.000 0.757 1014 E CB 1.995 31.316 29.700 -0.632 0.000 1.231 1014 E HN 0.154 nan 8.360 nan 0.000 0.439 1015 P HA 0.060 nan 4.420 nan 0.000 0.271 1015 P C -0.803 176.246 177.300 -0.418 0.000 1.218 1015 P CA -0.138 62.488 63.100 -0.790 0.000 0.780 1015 P CB 0.826 32.371 31.700 -0.258 0.000 0.901 1016 K N 2.696 122.947 120.400 -0.249 0.000 2.138 1016 K HA 0.280 4.598 4.320 -0.004 0.000 0.251 1016 K C -2.079 174.591 176.600 0.117 0.000 1.015 1016 K CA -1.556 54.682 56.287 -0.081 0.000 0.917 1016 K CB -0.728 31.669 32.500 -0.172 0.000 1.021 1016 K HN 0.358 nan 8.250 nan 0.000 0.485 1017 P HA -0.039 nan 4.420 nan 0.000 0.264 1017 P C 0.388 177.819 177.300 0.217 0.000 1.193 1017 P CA 0.773 63.952 63.100 0.131 0.000 0.763 1017 P CB 0.435 32.187 31.700 0.086 0.000 0.810 1018 G N 1.211 110.083 108.800 0.120 0.000 2.184 1018 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.264 1018 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.264 1018 G C -0.081 174.789 174.900 -0.051 0.000 0.975 1018 G CA -0.387 44.726 45.100 0.022 0.000 0.642 1018 G HN 0.401 nan 8.290 nan 0.000 0.536 1019 F N 1.940 121.918 119.950 0.047 0.000 2.483 1019 F HA 0.652 5.177 4.527 -0.003 0.000 0.329 1019 F C -1.289 174.560 175.800 0.081 0.000 1.064 1019 F CA -2.062 55.989 58.000 0.086 0.000 0.986 1019 F CB 1.538 40.561 39.000 0.038 0.000 1.218 1019 F HN -0.089 nan 8.300 nan 0.000 0.484 1020 P HA 0.209 nan 4.420 nan 0.000 0.284 1020 P C -0.142 177.312 177.300 0.256 0.000 1.258 1020 P CA -0.353 62.876 63.100 0.215 0.000 0.824 1020 P CB 1.335 33.154 31.700 0.198 0.000 1.038 1021 E N 0.761 121.081 120.200 0.200 0.000 2.150 1021 E HA -0.069 4.279 4.350 -0.004 0.000 0.193 1021 E C 0.141 176.887 176.600 0.244 0.000 0.985 1021 E CA 1.303 57.860 56.400 0.262 0.000 0.814 1021 E CB 0.180 29.981 29.700 0.168 0.000 0.752 1021 E HN 0.514 nan 8.360 nan 0.000 0.466 1022 K N 0.365 120.858 120.400 0.155 0.000 2.371 1022 K HA 0.333 4.651 4.320 -0.004 0.000 0.251 1022 K C 1.032 177.694 176.600 0.103 0.000 0.934 1022 K CA -0.254 56.090 56.287 0.095 0.000 0.798 1022 K CB 2.091 34.627 32.500 0.060 0.000 1.204 1022 K HN -0.072 nan 8.250 nan 0.000 0.427 1023 I N -1.173 119.443 120.570 0.078 0.000 3.427 1023 I HA 0.202 4.370 4.170 -0.004 0.000 0.288 1023 I C 0.784 176.937 176.117 0.059 0.000 1.249 1023 I CA -0.147 61.217 61.300 0.106 0.000 1.421 1023 I CB 0.324 38.395 38.000 0.119 0.000 1.086 1023 I HN 0.366 nan 8.210 nan 0.000 0.448 1024 A N 2.152 124.989 122.820 0.028 0.000 2.566 1024 A HA 0.369 4.687 4.320 -0.004 0.000 0.245 1024 A C 1.533 179.124 177.584 0.011 0.000 1.056 1024 A CA 0.851 52.894 52.037 0.010 0.000 0.757 1024 A CB -0.808 18.195 19.000 0.005 0.000 0.979 1024 A HN 1.072 nan 8.150 nan 0.000 0.508 1025 G N 1.520 110.318 108.800 -0.002 0.000 2.199 1025 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.254 1025 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.254 1025 G C 0.651 175.540 174.900 -0.018 0.000 0.982 1025 G CA 1.039 46.134 45.100 -0.009 0.000 0.632 1025 G HN 2.189 nan 8.290 nan 0.000 0.529 1026 S N -0.274 115.419 115.700 -0.011 0.000 2.738 1026 S HA 0.627 5.095 4.470 -0.004 0.000 0.284 1026 S C 1.362 175.894 174.600 -0.113 0.000 1.146 1026 S CA 0.311 58.488 58.200 -0.039 0.000 0.997 1026 S CB 1.431 64.650 63.200 0.031 0.000 1.081 1026 S HN 0.819 nan 8.310 nan 0.000 0.553 1027 K N -0.657 119.584 120.400 -0.266 0.000 2.504 1027 K HA -0.008 4.310 4.320 -0.004 0.000 0.195 1027 K C 0.071 176.413 176.600 -0.430 0.000 1.036 1027 K CA 0.904 56.969 56.287 -0.370 0.000 0.984 1027 K CB -0.497 31.715 32.500 -0.479 0.000 0.788 1027 K HN 0.675 nan 8.250 nan 0.000 0.488 1028 Y N 1.389 121.699 120.300 0.016 0.000 2.485 1028 Y HA 0.181 4.729 4.550 -0.004 0.000 0.260 1028 Y C 0.051 175.949 175.900 -0.004 0.000 1.173 1028 Y CA -1.527 56.591 58.100 0.031 0.000 1.252 1028 Y CB -0.177 38.337 38.460 0.090 0.000 1.123 1028 Y HN 0.085 nan 8.280 nan 0.000 0.524 1029 D N 2.676 123.115 120.400 0.064 0.000 2.472 1029 D HA -0.028 4.610 4.640 -0.004 0.000 0.248 1029 D C -1.458 174.808 176.300 -0.056 0.000 1.174 1029 D CA -1.143 52.858 54.000 0.001 0.000 0.883 1029 D CB 1.316 42.103 40.800 -0.020 0.000 1.149 1029 D HN 0.121 nan 8.370 nan 0.000 0.488 1030 P HA -0.060 nan 4.420 nan 0.000 0.225 1030 P C -0.248 176.854 177.300 -0.330 0.000 1.156 1030 P CA 0.385 63.293 63.100 -0.319 0.000 0.787 1030 P CB 0.151 31.448 31.700 -0.672 0.000 0.802 1031 K N -0.677 119.586 120.400 -0.228 0.000 3.150 1031 K HA -0.177 4.141 4.320 -0.004 0.000 0.267 1031 K C -0.541 176.025 176.600 -0.057 0.000 1.028 1031 K CA 0.350 56.572 56.287 -0.107 0.000 0.753 1031 K CB -2.536 29.929 32.500 -0.057 0.000 1.288 1031 K HN 0.561 nan 8.250 nan 0.000 0.473 1032 H N 0.690 119.764 119.070 0.007 0.000 2.764 1032 H HA 0.030 4.584 4.556 -0.003 0.000 0.341 1032 H C 0.469 175.799 175.328 0.002 0.000 1.072 1032 H CA -0.708 55.342 56.048 0.004 0.000 1.444 1032 H CB 0.643 30.405 29.762 0.000 0.000 1.458 1032 H HN 0.098 nan 8.280 nan 0.000 0.572 1033 D N 4.347 124.826 120.400 0.133 0.000 2.346 1033 D HA 0.004 4.642 4.640 -0.004 0.000 0.260 1033 D C -1.617 174.712 176.300 0.047 0.000 1.252 1033 D CA -2.085 51.955 54.000 0.066 0.000 0.895 1033 D CB 1.008 41.835 40.800 0.045 0.000 1.097 1033 D HN 0.343 nan 8.370 nan 0.000 0.489 1034 P HA -0.187 nan 4.420 nan 0.000 0.216 1034 P C 1.206 178.511 177.300 0.008 0.000 1.150 1034 P CA 2.118 65.231 63.100 0.022 0.000 0.843 1034 P CB 0.175 31.886 31.700 0.019 0.000 0.787 1035 K N 0.274 120.680 120.400 0.009 0.000 2.148 1035 K HA -0.152 4.166 4.320 -0.004 0.000 0.204 1035 K C 1.958 178.556 176.600 -0.004 0.000 1.050 1035 K CA 1.343 57.632 56.287 0.002 0.000 0.942 1035 K CB -1.267 31.235 32.500 0.004 0.000 0.724 1035 K HN 0.172 nan 8.250 nan 0.000 0.446 1036 E N 0.680 120.877 120.200 -0.004 0.000 2.072 1036 E HA -0.047 4.301 4.350 -0.004 0.000 0.191 1036 E C 2.122 178.702 176.600 -0.034 0.000 0.985 1036 E CA 1.025 57.415 56.400 -0.016 0.000 0.801 1036 E CB -0.243 29.450 29.700 -0.013 0.000 0.750 1036 E HN 0.589 nan 8.360 nan 0.000 0.452 1037 L N 1.183 122.381 121.223 -0.042 0.000 2.127 1037 L HA -0.183 4.155 4.340 -0.004 0.000 0.211 1037 L C 1.697 178.544 176.870 -0.039 0.000 1.089 1037 L CA 0.919 55.722 54.840 -0.060 0.000 0.757 1037 L CB -0.433 41.594 42.059 -0.053 0.000 0.899 1037 L HN 0.049 nan 8.230 nan 0.000 0.434 1038 N N -0.220 118.465 118.700 -0.024 0.000 2.398 1038 N HA -0.034 4.704 4.740 -0.004 0.000 0.188 1038 N C 1.500 177.000 175.510 -0.017 0.000 1.122 1038 N CA 0.418 53.458 53.050 -0.018 0.000 0.866 1038 N CB 0.220 38.701 38.487 -0.011 0.000 0.970 1038 N HN 0.360 nan 8.380 nan 0.000 0.462 1039 K N 0.930 121.319 120.400 -0.018 0.000 2.057 1039 K HA -0.148 4.170 4.320 -0.004 0.000 0.206 1039 K C 1.972 178.563 176.600 -0.014 0.000 1.050 1039 K CA 1.024 57.302 56.287 -0.014 0.000 0.935 1039 K CB 0.039 32.531 32.500 -0.014 0.000 0.715 1039 K HN 0.415 nan 8.250 nan 0.000 0.439 1040 Q N 0.275 120.064 119.800 -0.018 0.000 2.172 1040 Q HA -0.011 4.327 4.340 -0.004 0.000 0.200 1040 Q C 1.960 177.953 176.000 -0.012 0.000 0.964 1040 Q CA 1.206 57.000 55.803 -0.015 0.000 0.855 1040 Q CB -0.158 28.569 28.738 -0.018 0.000 0.918 1040 Q HN 0.178 nan 8.270 nan 0.000 0.444 1041 A N 1.490 124.302 122.820 -0.013 0.000 1.930 1041 A HA -0.199 4.119 4.320 -0.004 0.000 0.217 1041 A C 1.774 179.354 177.584 -0.008 0.000 1.175 1041 A CA 1.541 53.572 52.037 -0.010 0.000 0.627 1041 A CB -0.589 18.405 19.000 -0.011 0.000 0.815 1041 A HN 0.467 nan 8.150 nan 0.000 0.443 1042 D N -0.440 119.955 120.400 -0.008 0.000 2.144 1042 D HA -0.139 4.499 4.640 -0.004 0.000 0.199 1042 D C 2.234 178.530 176.300 -0.006 0.000 0.984 1042 D CA 1.656 55.652 54.000 -0.007 0.000 0.834 1042 D CB -0.095 40.700 40.800 -0.007 0.000 0.955 1042 D HN 0.365 nan 8.370 nan 0.000 0.465 1043 S N -0.796 114.900 115.700 -0.006 0.000 2.368 1043 S HA -0.109 4.359 4.470 -0.004 0.000 0.225 1043 S C 2.215 176.813 174.600 -0.003 0.000 1.030 1043 S CA 0.941 59.138 58.200 -0.004 0.000 0.999 1043 S CB -0.449 62.749 63.200 -0.003 0.000 0.844 1043 S HN 0.347 nan 8.310 nan 0.000 0.459 1044 I N 1.411 121.979 120.570 -0.003 0.000 2.226 1044 I HA -0.166 4.001 4.170 -0.004 0.000 0.245 1044 I C 2.686 178.802 176.117 -0.002 0.000 1.100 1044 I CA 1.559 62.858 61.300 -0.001 0.000 1.374 1044 I CB -0.313 37.687 38.000 -0.001 0.000 1.057 1044 I HN 0.371 nan 8.210 nan 0.000 0.413 1045 K N 0.849 121.247 120.400 -0.004 0.000 2.057 1045 K HA -0.247 4.070 4.320 -0.004 0.000 0.207 1045 K C 2.128 178.724 176.600 -0.007 0.000 1.049 1045 K CA 1.613 57.898 56.287 -0.005 0.000 0.931 1045 K CB -0.011 32.486 32.500 -0.005 0.000 0.714 1045 K HN 0.356 nan 8.250 nan 0.000 0.440 1046 Q N -0.079 119.716 119.800 -0.008 0.000 2.119 1046 Q HA -0.103 4.234 4.340 -0.004 0.000 0.201 1046 Q C 2.181 178.172 176.000 -0.015 0.000 0.972 1046 Q CA 1.748 57.543 55.803 -0.013 0.000 0.847 1046 Q CB -0.059 28.672 28.738 -0.012 0.000 0.903 1046 Q HN 0.364 nan 8.270 nan 0.000 0.433 1047 M N 0.320 119.914 119.600 -0.009 0.000 2.086 1047 M HA -0.194 4.284 4.480 -0.004 0.000 0.261 1047 M C 1.860 178.155 176.300 -0.007 0.000 1.067 1047 M CA 1.532 56.828 55.300 -0.008 0.000 1.116 1047 M CB -0.243 32.360 32.600 0.005 0.000 1.348 1047 M HN 0.194 nan 8.290 nan 0.000 0.407 1048 E N 0.296 120.495 120.200 -0.002 0.000 2.077 1048 E HA -0.198 4.150 4.350 -0.004 0.000 0.193 1048 E C 2.283 178.881 176.600 -0.004 0.000 0.989 1048 E CA 1.648 58.049 56.400 0.002 0.000 0.800 1048 E CB -0.176 29.526 29.700 0.004 0.000 0.746 1048 E HN 0.661 nan 8.360 nan 0.000 0.452 1049 E N 1.725 121.918 120.200 -0.012 0.000 2.072 1049 E HA -0.158 4.189 4.350 -0.004 0.000 0.190 1049 E C 1.865 178.447 176.600 -0.030 0.000 0.982 1049 E CA 1.103 57.493 56.400 -0.018 0.000 0.803 1049 E CB -0.553 29.136 29.700 -0.018 0.000 0.755 1049 E HN 0.187 nan 8.360 nan 0.000 0.453 1050 R N 0.265 120.739 120.500 -0.044 0.000 2.081 1050 R HA -0.081 4.257 4.340 -0.004 0.000 0.235 1050 R C 2.342 178.597 176.300 -0.075 0.000 1.131 1050 R CA 1.435 57.490 56.100 -0.076 0.000 0.960 1050 R CB -0.231 30.005 30.300 -0.107 0.000 0.856 1050 R HN 0.346 nan 8.270 nan 0.000 0.436 1051 N N 1.004 119.682 118.700 -0.038 0.000 2.120 1051 N HA -0.182 4.556 4.740 -0.004 0.000 0.188 1051 N C 1.567 177.087 175.510 0.016 0.000 1.024 1051 N CA 1.121 54.173 53.050 0.003 0.000 0.852 1051 N CB -0.180 38.329 38.487 0.036 0.000 1.003 1051 N HN 0.242 nan 8.380 nan 0.000 0.424 1052 K N 1.425 121.828 120.400 0.006 0.000 2.097 1052 K HA -0.080 4.238 4.320 -0.004 0.000 0.206 1052 K C 1.667 178.265 176.600 -0.003 0.000 1.049 1052 K CA 1.163 57.457 56.287 0.012 0.000 0.933 1052 K CB 0.111 32.614 32.500 0.005 0.000 0.717 1052 K HN 0.097 nan 8.250 nan 0.000 0.442 1053 K N 0.139 120.521 120.400 -0.030 0.000 2.057 1053 K HA -0.151 4.167 4.320 -0.004 0.000 0.207 1053 K C 2.270 178.825 176.600 -0.075 0.000 1.049 1053 K CA 1.575 57.832 56.287 -0.050 0.000 0.931 1053 K CB -0.080 32.380 32.500 -0.068 0.000 0.714 1053 K HN 0.142 nan 8.250 nan 0.000 0.440 1054 R N 0.424 120.864 120.500 -0.100 0.000 2.066 1054 R HA -0.085 4.252 4.340 -0.004 0.000 0.232 1054 R C 2.358 178.607 176.300 -0.086 0.000 1.131 1054 R CA 1.164 57.144 56.100 -0.201 0.000 0.955 1054 R CB -0.436 29.745 30.300 -0.198 0.000 0.851 1054 R HN -0.014 nan 8.270 nan 0.000 0.432 1055 V N 1.307 121.269 119.914 0.079 0.000 2.307 1055 V HA -0.183 3.935 4.120 -0.004 0.000 0.245 1055 V C 2.075 178.258 176.094 0.147 0.000 1.045 1055 V CA 1.669 64.093 62.300 0.206 0.000 1.024 1055 V CB -0.354 31.581 31.823 0.185 0.000 0.651 1055 V HN 0.238 nan 8.190 nan 0.000 0.449 1056 E N 0.353 120.592 120.200 0.065 0.000 2.110 1056 E HA -0.212 4.136 4.350 -0.004 0.000 0.193 1056 E C 2.009 178.627 176.600 0.030 0.000 0.988 1056 E CA 1.515 57.937 56.400 0.036 0.000 0.804 1056 E CB -0.699 29.009 29.700 0.013 0.000 0.745 1056 E HN 0.699 nan 8.360 nan 0.000 0.458 1057 N N -0.047 118.662 118.700 0.015 0.000 2.188 1057 N HA -0.154 4.583 4.740 -0.004 0.000 0.184 1057 N C 1.529 177.088 175.510 0.081 0.000 1.018 1057 N CA 0.620 53.675 53.050 0.008 0.000 0.858 1057 N CB -0.223 38.232 38.487 -0.052 0.000 0.989 1057 N HN 0.034 nan 8.380 nan 0.000 0.426 1058 F N 1.524 121.440 119.950 -0.057 0.000 2.102 1058 F HA -0.002 4.523 4.527 -0.003 0.000 0.298 1058 F C 1.826 177.657 175.800 0.051 0.000 1.105 1058 F CA 1.445 59.465 58.000 0.034 0.000 1.239 1058 F CB -0.362 38.754 39.000 0.193 0.000 0.991 1058 F HN 0.006 nan 8.300 nan 0.000 0.474 1059 K N 0.008 120.372 120.400 -0.060 0.000 2.148 1059 K HA -0.141 4.177 4.320 -0.004 0.000 0.204 1059 K C 2.087 178.619 176.600 -0.113 0.000 1.050 1059 K CA 1.416 57.595 56.287 -0.180 0.000 0.942 1059 K CB -0.113 32.338 32.500 -0.082 0.000 0.724 1059 K HN 0.246 nan 8.250 nan 0.000 0.446 1060 K N -0.107 120.266 120.400 -0.045 0.000 2.116 1060 K HA -0.061 4.257 4.320 -0.004 0.000 0.203 1060 K C 2.104 178.691 176.600 -0.022 0.000 1.052 1060 K CA 1.665 57.934 56.287 -0.030 0.000 0.952 1060 K CB 0.188 32.680 32.500 -0.013 0.000 0.729 1060 K HN 0.270 nan 8.250 nan 0.000 0.446 1061 T N -4.217 110.337 114.554 0.000 0.000 2.990 1061 T HA 0.186 4.534 4.350 -0.004 0.000 0.249 1061 T C 1.451 176.174 174.700 0.038 0.000 1.039 1061 T CA 0.515 62.630 62.100 0.024 0.000 1.036 1061 T CB 0.711 69.607 68.868 0.047 0.000 0.994 1061 T HN 0.269 nan 8.240 nan 0.000 0.489 1062 G N 1.455 110.270 108.800 0.025 0.000 2.162 1062 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.260 1062 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.260 1062 G C -0.047 175.030 174.900 0.295 0.000 0.976 1062 G CA 0.448 45.573 45.100 0.041 0.000 0.655 1062 G HN 0.798 nan 8.290 nan 0.000 0.533 1063 K N -0.104 120.506 120.400 0.350 0.000 2.413 1063 K HA 0.562 4.880 4.320 -0.004 0.000 0.257 1063 K C -1.027 175.762 176.600 0.314 0.000 0.946 1063 K CA -1.034 55.440 56.287 0.311 0.000 0.823 1063 K CB 0.831 33.423 32.500 0.152 0.000 1.109 1063 K HN 0.002 nan 8.250 nan 0.000 0.427 1064 F N 3.041 123.003 119.950 0.019 0.000 2.427 1064 F HA 0.152 4.677 4.527 -0.003 0.000 0.352 1064 F C 0.046 175.813 175.800 -0.055 0.000 1.100 1064 F CA -0.038 57.842 58.000 -0.198 0.000 1.191 1064 F CB 0.910 39.559 39.000 -0.585 0.000 1.128 1064 F HN 0.500 nan 8.300 nan 0.000 0.533 1065 E N 5.080 124.961 120.200 -0.532 0.000 2.185 1065 E HA 0.137 4.485 4.350 -0.004 0.000 0.261 1065 E C -0.649 175.732 176.600 -0.364 0.000 0.879 1065 E CA -0.448 55.783 56.400 -0.281 0.000 0.756 1065 E CB 0.637 30.233 29.700 -0.172 0.000 1.152 1065 E HN 0.628 nan 8.360 nan 0.000 0.416 1066 Y N 3.141 123.357 120.300 -0.141 0.000 2.365 1066 Y HA 0.106 4.655 4.550 -0.002 0.000 0.293 1066 Y C 0.488 176.363 175.900 -0.041 0.000 1.119 1066 Y CA 0.807 58.899 58.100 -0.012 0.000 1.203 1066 Y CB 0.559 39.107 38.460 0.147 0.000 1.026 1066 Y HN 0.480 nan 8.280 nan 0.000 0.549 1067 D N 0.677 121.101 120.400 0.039 0.000 2.352 1067 D HA 0.022 4.659 4.640 -0.004 0.000 0.245 1067 D C 1.377 177.624 176.300 -0.088 0.000 1.224 1067 D CA 0.281 54.269 54.000 -0.020 0.000 0.879 1067 D CB 1.103 41.928 40.800 0.042 0.000 1.057 1067 D HN 0.233 nan 8.370 nan 0.000 0.491 1068 V N 2.837 122.671 119.914 -0.135 0.000 2.913 1068 V HA -0.066 4.052 4.120 -0.004 0.000 0.260 1068 V C 1.915 177.965 176.094 -0.074 0.000 1.098 1068 V CA 1.494 63.723 62.300 -0.118 0.000 1.121 1068 V CB -0.851 30.895 31.823 -0.129 0.000 0.714 1068 V HN 0.479 nan 8.190 nan 0.000 0.487 1069 A N 0.517 123.305 122.820 -0.053 0.000 2.121 1069 A HA -0.041 4.277 4.320 -0.004 0.000 0.218 1069 A C 2.153 179.719 177.584 -0.030 0.000 1.154 1069 A CA 1.514 53.530 52.037 -0.035 0.000 0.679 1069 A CB -0.442 18.544 19.000 -0.022 0.000 0.795 1069 A HN 0.659 nan 8.150 nan 0.000 0.458 1070 K N -0.567 119.813 120.400 -0.033 0.000 2.404 1070 K HA 0.289 4.607 4.320 -0.004 0.000 0.194 1070 K C -0.497 176.081 176.600 -0.036 0.000 1.023 1070 K CA 0.090 56.360 56.287 -0.027 0.000 1.094 1070 K CB 0.259 32.748 32.500 -0.019 0.000 0.841 1070 K HN 0.447 nan 8.250 nan 0.000 0.523 1071 I N 1.504 122.045 120.570 -0.049 0.000 2.321 1071 I HA 0.008 4.176 4.170 -0.004 0.000 0.291 1071 I C 1.055 177.149 176.117 -0.038 0.000 0.998 1071 I CA -0.276 60.993 61.300 -0.052 0.000 1.227 1071 I CB 1.868 39.823 38.000 -0.075 0.000 1.368 1071 I HN 0.038 nan 8.210 nan 0.000 0.466 1072 S N 4.597 120.279 115.700 -0.029 0.000 2.395 1072 S HA 0.322 4.790 4.470 -0.004 0.000 0.225 1072 S C 0.735 175.321 174.600 -0.023 0.000 1.027 1072 S CA 0.375 58.562 58.200 -0.022 0.000 0.965 1072 S CB 0.101 63.291 63.200 -0.016 0.000 0.812 1072 S HN 0.817 nan 8.310 nan 0.000 0.482 1073 A N 0.000 122.806 122.820 -0.024 0.000 2.254 1073 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 1073 A CA 0.000 nan 52.037 nan 0.000 0.836 1073 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 1073 A HN 0.000 nan 8.150 nan 0.000 0.486