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 2gr8_1_C DATA FIRST_RESID 1021 DATA SEQUENCE SKRADAGTAS ALAASQLPQA TMPGKSMVAI AGSSYQGQNG LAIGVSRISD DATA SEQUENCE NGKVIIRLSG TTNSQGKTGV AAGVGYQW 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 1021 S HA 0.000 nan 4.470 nan 0.000 0.000 1021 S C 0.000 174.621 174.600 0.034 0.000 0.000 1021 S CA 0.000 58.216 58.200 0.026 0.000 0.000 1021 S CB 0.000 63.210 63.200 0.017 0.000 0.000 1022 K N 1.334 121.750 120.400 0.026 0.000 2.097 1022 K HA -0.003 4.317 4.320 0.001 0.000 0.206 1022 K C 2.331 178.953 176.600 0.038 0.000 1.049 1022 K CA 1.402 57.707 56.287 0.029 0.000 0.933 1022 K CB -0.108 32.403 32.500 0.018 0.000 0.717 1022 K HN 0.163 nan 8.250 nan 0.000 0.442 1023 R N 0.170 120.688 120.500 0.030 0.000 2.075 1023 R HA -0.015 4.325 4.340 0.001 0.000 0.232 1023 R C 2.421 178.741 176.300 0.034 0.000 1.126 1023 R CA 1.184 57.300 56.100 0.028 0.000 0.963 1023 R CB -1.059 29.253 30.300 0.020 0.000 0.858 1023 R HN 0.431 nan 8.270 nan 0.000 0.435 1024 A N 1.357 124.202 122.820 0.041 0.000 1.897 1024 A HA -0.132 4.188 4.320 0.001 0.000 0.215 1024 A C 1.815 179.444 177.584 0.075 0.000 1.181 1024 A CA 1.650 53.715 52.037 0.047 0.000 0.620 1024 A CB -0.429 18.600 19.000 0.048 0.000 0.821 1024 A HN 0.365 nan 8.150 nan 0.000 0.443 1025 D N 0.259 120.733 120.400 0.123 0.000 2.178 1025 D HA -0.024 4.616 4.640 0.001 0.000 0.202 1025 D C 2.148 178.555 176.300 0.178 0.000 0.974 1025 D CA 1.379 55.523 54.000 0.240 0.000 0.841 1025 D CB -0.366 40.564 40.800 0.217 0.000 0.953 1025 D HN 0.429 nan 8.370 nan 0.000 0.478 1026 A N 0.821 123.699 122.820 0.096 0.000 1.930 1026 A HA 0.019 4.340 4.320 0.001 0.000 0.217 1026 A C 2.371 179.974 177.584 0.031 0.000 1.175 1026 A CA 1.895 53.969 52.037 0.062 0.000 0.627 1026 A CB -0.998 18.027 19.000 0.042 0.000 0.815 1026 A HN 0.292 nan 8.150 nan 0.000 0.443 1027 G N -0.919 107.892 108.800 0.018 0.000 2.421 1027 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 1027 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 1027 G C 1.587 176.462 174.900 -0.042 0.000 1.171 1027 G CA 1.664 46.759 45.100 -0.008 0.000 0.775 1027 G HN 0.409 nan 8.290 nan 0.000 0.543 1028 T N 1.703 116.211 114.554 -0.077 0.000 2.684 1028 T HA -0.060 4.291 4.350 0.001 0.000 0.267 1028 T C 2.809 177.398 174.700 -0.186 0.000 1.036 1028 T CA 1.703 63.678 62.100 -0.208 0.000 1.148 1028 T CB -0.439 68.154 68.868 -0.459 0.000 0.863 1028 T HN 0.390 nan 8.240 nan 0.000 0.436 1029 A N 1.209 123.984 122.820 -0.076 0.000 1.908 1029 A HA -0.129 4.191 4.320 0.001 0.000 0.218 1029 A C 2.624 180.198 177.584 -0.017 0.000 1.181 1029 A CA 2.108 54.142 52.037 -0.006 0.000 0.627 1029 A CB -0.947 18.096 19.000 0.072 0.000 0.818 1029 A HN 0.449 nan 8.150 nan 0.000 0.445 1030 S N -0.304 115.386 115.700 -0.017 0.000 2.359 1030 S HA -0.085 4.386 4.470 0.001 0.000 0.224 1030 S C 2.291 176.875 174.600 -0.027 0.000 1.035 1030 S CA 1.344 59.535 58.200 -0.015 0.000 1.018 1030 S CB -0.462 62.732 63.200 -0.011 0.000 0.876 1030 S HN 0.820 nan 8.310 nan 0.000 0.448 1031 A N 1.000 123.792 122.820 -0.046 0.000 1.968 1031 A HA 0.092 4.413 4.320 0.001 0.000 0.217 1031 A C 2.095 179.647 177.584 -0.053 0.000 1.169 1031 A CA 0.878 52.885 52.037 -0.050 0.000 0.638 1031 A CB -0.588 18.373 19.000 -0.064 0.000 0.812 1031 A HN 0.442 nan 8.150 nan 0.000 0.446 1032 L N -0.783 120.399 121.223 -0.069 0.000 2.046 1032 L HA -0.197 4.144 4.340 0.001 0.000 0.208 1032 L C 3.110 179.965 176.870 -0.025 0.000 1.077 1032 L CA 1.058 55.865 54.840 -0.055 0.000 0.747 1032 L CB -0.514 41.506 42.059 -0.064 0.000 0.896 1032 L HN 0.445 nan 8.230 nan 0.000 0.432 1033 A N 0.020 122.830 122.820 -0.016 0.000 1.877 1033 A HA -0.181 4.139 4.320 0.001 0.000 0.216 1033 A C 2.516 180.096 177.584 -0.008 0.000 1.186 1033 A CA 1.731 53.765 52.037 -0.006 0.000 0.620 1033 A CB -0.791 18.209 19.000 -0.001 0.000 0.822 1033 A HN 0.396 nan 8.150 nan 0.000 0.443 1034 A N 0.308 123.121 122.820 -0.012 0.000 1.978 1034 A HA -0.101 4.220 4.320 0.001 0.000 0.220 1034 A C 2.440 180.017 177.584 -0.011 0.000 1.170 1034 A CA 2.299 54.329 52.037 -0.010 0.000 0.636 1034 A CB -0.939 18.054 19.000 -0.012 0.000 0.810 1034 A HN 1.076 nan 8.150 nan 0.000 0.448 1035 S N -1.412 114.278 115.700 -0.015 0.000 2.481 1035 S HA -0.083 4.388 4.470 0.001 0.000 0.231 1035 S C 1.403 175.997 174.600 -0.010 0.000 0.996 1035 S CA 1.098 59.289 58.200 -0.015 0.000 0.942 1035 S CB -0.106 63.082 63.200 -0.021 0.000 0.768 1035 S HN 0.516 nan 8.310 nan 0.000 0.520 1036 Q N 0.520 120.316 119.800 -0.008 0.000 2.219 1036 Q HA 0.419 4.760 4.340 0.001 0.000 0.209 1036 Q C -0.210 175.788 176.000 -0.003 0.000 0.854 1036 Q CA -0.082 55.719 55.803 -0.004 0.000 0.960 1036 Q CB 0.126 28.863 28.738 -0.002 0.000 1.116 1036 Q HN 0.558 nan 8.270 nan 0.000 0.500 1037 L N 3.459 124.680 121.223 -0.003 0.000 2.500 1037 L HA 0.099 4.440 4.340 0.001 0.000 0.272 1037 L C -1.913 174.955 176.870 -0.003 0.000 1.149 1037 L CA -1.288 53.550 54.840 -0.002 0.000 0.897 1037 L CB -0.062 41.996 42.059 -0.002 0.000 1.178 1037 L HN -0.140 nan 8.230 nan 0.000 0.473 1038 P HA 0.041 nan 4.420 nan 0.000 0.269 1038 P C -0.962 176.337 177.300 -0.003 0.000 1.209 1038 P CA -0.275 62.823 63.100 -0.003 0.000 0.776 1038 P CB 0.566 32.264 31.700 -0.003 0.000 0.876 1039 Q N 1.762 121.560 119.800 -0.004 0.000 2.266 1039 Q HA 0.591 4.931 4.340 0.001 0.000 0.261 1039 Q C -0.636 175.362 176.000 -0.004 0.000 0.985 1039 Q CA -1.016 54.786 55.803 -0.003 0.000 0.873 1039 Q CB 1.525 30.260 28.738 -0.004 0.000 1.306 1039 Q HN 0.552 nan 8.270 nan 0.000 0.447 1040 A N 1.626 124.444 122.820 -0.002 0.000 2.520 1040 A HA 0.137 4.458 4.320 0.001 0.000 0.235 1040 A C 0.742 178.323 177.584 -0.007 0.000 1.065 1040 A CA 0.818 52.853 52.037 -0.003 0.000 0.764 1040 A CB 0.084 19.084 19.000 -0.000 0.000 1.002 1040 A HN 0.930 nan 8.150 nan 0.000 0.502 1041 T N -1.288 113.261 114.554 -0.008 0.000 2.986 1041 T HA 0.366 4.716 4.350 0.001 0.000 0.264 1041 T C 0.384 175.076 174.700 -0.013 0.000 0.964 1041 T CA -0.043 62.050 62.100 -0.013 0.000 0.895 1041 T CB -0.120 68.740 68.868 -0.014 0.000 1.163 1041 T HN 0.496 nan 8.240 nan 0.000 0.517 1042 M N 2.387 121.981 119.600 -0.009 0.000 2.336 1042 M HA 0.480 4.961 4.480 0.001 0.000 0.342 1042 M C -2.833 173.463 176.300 -0.006 0.000 1.128 1042 M CA -2.271 53.024 55.300 -0.008 0.000 1.016 1042 M CB 1.480 34.076 32.600 -0.006 0.000 1.665 1042 M HN -0.196 nan 8.290 nan 0.000 0.445 1043 P HA 0.085 nan 4.420 nan 0.000 0.265 1043 P C 0.797 178.098 177.300 0.001 0.000 1.193 1043 P CA 0.839 63.937 63.100 -0.003 0.000 0.765 1043 P CB 0.496 32.193 31.700 -0.004 0.000 0.823 1044 G N 1.625 110.428 108.800 0.005 0.000 2.179 1044 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 1044 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 1044 G C 0.108 175.011 174.900 0.005 0.000 0.977 1044 G CA -0.013 45.091 45.100 0.007 0.000 0.641 1044 G HN 0.543 nan 8.290 nan 0.000 0.533 1045 K N 0.284 120.686 120.400 0.004 0.000 2.166 1045 K HA 0.681 5.001 4.320 0.001 0.000 0.245 1045 K C -0.362 176.241 176.600 0.004 0.000 0.967 1045 K CA -0.443 55.846 56.287 0.003 0.000 0.863 1045 K CB 1.677 34.178 32.500 0.001 0.000 1.107 1045 K HN 0.119 nan 8.250 nan 0.000 0.436 1046 S N 1.394 117.096 115.700 0.004 0.000 2.532 1046 S HA 0.506 4.977 4.470 0.001 0.000 0.301 1046 S C -0.816 173.786 174.600 0.003 0.000 1.083 1046 S CA -0.795 57.408 58.200 0.004 0.000 1.025 1046 S CB 1.338 64.541 63.200 0.005 0.000 1.056 1046 S HN 0.578 nan 8.310 nan 0.000 0.494 1047 M N 3.502 123.104 119.600 0.003 0.000 2.326 1047 M HA 0.573 5.054 4.480 0.001 0.000 0.306 1047 M C -1.283 175.018 176.300 0.002 0.000 1.054 1047 M CA -0.858 54.443 55.300 0.002 0.000 0.922 1047 M CB 1.185 33.785 32.600 0.001 0.000 1.632 1047 M HN 0.538 nan 8.290 nan 0.000 0.436 1048 V N 2.381 122.296 119.914 0.002 0.000 2.481 1048 V HA 1.031 5.152 4.120 0.001 0.000 0.286 1048 V C -0.426 175.669 176.094 0.001 0.000 1.042 1048 V CA -0.402 61.899 62.300 0.002 0.000 0.928 1048 V CB 0.696 32.520 31.823 0.002 0.000 0.986 1048 V HN 0.968 nan 8.190 nan 0.000 0.462 1049 A N 4.876 127.697 122.820 0.001 0.000 2.515 1049 A HA 0.922 5.242 4.320 0.001 0.000 0.298 1049 A C -1.106 176.479 177.584 0.001 0.000 1.059 1049 A CA -0.683 51.354 52.037 0.001 0.000 0.698 1049 A CB 1.823 20.824 19.000 0.000 0.000 1.289 1049 A HN 1.283 nan 8.150 nan 0.000 0.404 1050 I N 0.543 121.114 120.570 0.001 0.000 2.686 1050 I HA 0.788 4.958 4.170 0.001 0.000 0.295 1050 I C -0.380 175.738 176.117 0.002 0.000 1.114 1050 I CA -0.472 60.829 61.300 0.002 0.000 1.038 1050 I CB 2.009 40.011 38.000 0.002 0.000 1.238 1050 I HN 1.049 nan 8.210 nan 0.000 0.420 1051 A N 4.372 127.194 122.820 0.002 0.000 2.549 1051 A HA 0.913 5.233 4.320 0.001 0.000 0.297 1051 A C -0.962 176.625 177.584 0.005 0.000 1.061 1051 A CA -0.282 51.757 52.037 0.003 0.000 0.690 1051 A CB 1.683 20.684 19.000 0.001 0.000 1.287 1051 A HN 0.875 nan 8.150 nan 0.000 0.402 1052 G N -0.221 108.583 108.800 0.007 0.000 2.605 1052 G HA2 0.807 4.768 3.960 0.001 0.000 0.296 1052 G HA3 0.807 4.768 3.960 0.001 0.000 0.296 1052 G C -0.536 174.373 174.900 0.015 0.000 1.304 1052 G CA 0.073 45.180 45.100 0.011 0.000 0.941 1052 G HN 1.925 nan 8.290 nan 0.000 0.475 1053 S N -1.515 114.198 115.700 0.022 0.000 2.596 1053 S HA 0.819 5.289 4.470 0.001 0.000 0.270 1053 S C -1.081 173.549 174.600 0.050 0.000 1.155 1053 S CA -0.614 57.606 58.200 0.034 0.000 0.827 1053 S CB 1.873 65.090 63.200 0.030 0.000 1.130 1053 S HN 1.326 nan 8.310 nan 0.000 0.467 1054 S N 0.663 116.407 115.700 0.073 0.000 2.614 1054 S HA 0.700 5.170 4.470 0.001 0.000 0.288 1054 S C -2.149 172.546 174.600 0.158 0.000 1.137 1054 S CA -0.476 57.775 58.200 0.085 0.000 0.992 1054 S CB 1.020 64.248 63.200 0.048 0.000 1.026 1054 S HN 0.980 nan 8.310 nan 0.000 0.486 1055 Y N 4.105 124.405 120.300 0.000 0.000 2.323 1055 Y HA 0.326 4.877 4.550 0.001 0.000 0.322 1055 Y C -0.245 175.655 175.900 0.001 0.000 1.133 1055 Y CA -0.399 57.702 58.100 0.001 0.000 1.093 1055 Y CB 1.058 39.519 38.460 0.001 0.000 1.203 1055 Y HN 0.742 nan 8.280 nan 0.000 0.427 1056 Q N 4.372 123.910 119.800 -0.436 0.000 2.453 1056 Q HA -0.233 4.107 4.340 0.001 0.000 0.294 1056 Q C 1.106 177.030 176.000 -0.127 0.000 1.295 1056 Q CA 1.742 57.338 55.803 -0.346 0.000 0.853 1056 Q CB -1.598 26.855 28.738 -0.477 0.000 1.193 1056 Q HN 1.605 nan 8.270 nan 0.000 0.461 1057 G N -1.403 107.353 108.800 -0.073 0.000 2.225 1057 G HA2 -0.292 3.669 3.960 0.001 0.000 0.254 1057 G HA3 -0.292 3.669 3.960 0.001 0.000 0.254 1057 G C 0.097 174.998 174.900 0.003 0.000 0.988 1057 G CA 0.544 45.626 45.100 -0.029 0.000 0.625 1057 G HN 0.311 nan 8.290 nan 0.000 0.527 1058 Q N 0.593 120.409 119.800 0.027 0.000 2.235 1058 Q HA 0.535 4.876 4.340 0.001 0.000 0.256 1058 Q C -0.274 175.766 176.000 0.067 0.000 0.951 1058 Q CA -0.504 55.331 55.803 0.054 0.000 0.890 1058 Q CB 1.253 30.040 28.738 0.081 0.000 1.279 1058 Q HN 0.405 nan 8.270 nan 0.000 0.444 1059 N N -0.141 118.589 118.700 0.049 0.000 2.314 1059 N HA 0.621 5.362 4.740 0.001 0.000 0.304 1059 N C -0.613 174.919 175.510 0.038 0.000 1.073 1059 N CA -0.310 52.766 53.050 0.044 0.000 0.822 1059 N CB 2.127 40.631 38.487 0.029 0.000 1.280 1059 N HN 0.647 nan 8.380 nan 0.000 0.489 1060 G N 0.226 109.047 108.800 0.034 0.000 2.448 1060 G HA2 0.649 4.610 3.960 0.001 0.000 0.324 1060 G HA3 0.649 4.610 3.960 0.001 0.000 0.324 1060 G C -1.425 173.483 174.900 0.015 0.000 1.203 1060 G CA -0.251 44.861 45.100 0.021 0.000 0.954 1060 G HN 0.370 nan 8.290 nan 0.000 0.480 1061 L N 1.121 122.350 121.223 0.009 0.000 2.436 1061 L HA 0.863 5.203 4.340 0.001 0.000 0.268 1061 L C -0.342 176.530 176.870 0.004 0.000 0.974 1061 L CA -0.603 54.242 54.840 0.007 0.000 0.826 1061 L CB 1.946 44.010 42.059 0.008 0.000 1.291 1061 L HN 0.895 nan 8.230 nan 0.000 0.406 1062 A N 5.550 128.371 122.820 0.003 0.000 2.414 1062 A HA 0.866 5.187 4.320 0.001 0.000 0.306 1062 A C -1.109 176.476 177.584 0.001 0.000 1.054 1062 A CA -0.542 51.496 52.037 0.001 0.000 0.724 1062 A CB 1.268 20.267 19.000 -0.001 0.000 1.267 1062 A HN 0.819 nan 8.150 nan 0.000 0.418 1063 I N -0.345 120.226 120.570 0.001 0.000 2.530 1063 I HA 0.941 5.111 4.170 0.001 0.000 0.297 1063 I C 0.103 176.221 176.117 0.001 0.000 1.011 1063 I CA -0.863 60.438 61.300 0.002 0.000 1.107 1063 I CB 2.359 40.360 38.000 0.002 0.000 1.285 1063 I HN 0.697 nan 8.210 nan 0.000 0.436 1064 G N 3.597 112.398 108.800 0.002 0.000 2.659 1064 G HA2 0.606 4.566 3.960 0.001 0.000 0.296 1064 G HA3 0.606 4.566 3.960 0.001 0.000 0.296 1064 G C -1.962 172.939 174.900 0.003 0.000 1.369 1064 G CA -0.781 44.321 45.100 0.002 0.000 0.937 1064 G HN 0.629 nan 8.290 nan 0.000 0.485 1065 V N 0.874 120.790 119.914 0.004 0.000 2.656 1065 V HA 0.874 4.994 4.120 0.001 0.000 0.307 1065 V C -0.300 175.797 176.094 0.005 0.000 1.051 1065 V CA -0.225 62.077 62.300 0.004 0.000 0.893 1065 V CB 2.055 33.881 31.823 0.005 0.000 0.999 1065 V HN 1.409 nan 8.190 nan 0.000 0.426 1066 S N 6.241 121.944 115.700 0.005 0.000 2.570 1066 S HA 0.861 5.331 4.470 0.001 0.000 0.286 1066 S C -0.847 173.757 174.600 0.008 0.000 1.099 1066 S CA -0.932 57.272 58.200 0.007 0.000 0.913 1066 S CB 2.231 65.434 63.200 0.005 0.000 1.085 1066 S HN 0.989 nan 8.310 nan 0.000 0.480 1067 R N 0.977 121.483 120.500 0.010 0.000 2.584 1067 R HA 0.664 5.005 4.340 0.001 0.000 0.276 1067 R C -1.783 174.525 176.300 0.014 0.000 1.046 1067 R CA -0.647 55.460 56.100 0.011 0.000 0.906 1067 R CB 1.285 31.592 30.300 0.013 0.000 1.215 1067 R HN 0.839 nan 8.270 nan 0.000 0.449 1068 I N 2.966 123.543 120.570 0.012 0.000 2.474 1068 I HA 0.281 4.452 4.170 0.001 0.000 0.294 1068 I C 0.435 176.562 176.117 0.016 0.000 1.005 1068 I CA -0.924 60.384 61.300 0.013 0.000 1.113 1068 I CB 2.124 40.127 38.000 0.005 0.000 1.289 1068 I HN 0.733 nan 8.210 nan 0.000 0.436 1069 S N 2.625 118.340 115.700 0.024 0.000 2.576 1069 S HA 0.032 4.503 4.470 0.001 0.000 0.272 1069 S C 0.606 175.218 174.600 0.020 0.000 1.352 1069 S CA -0.443 57.774 58.200 0.028 0.000 1.021 1069 S CB 0.865 64.091 63.200 0.043 0.000 0.887 1069 S HN 0.586 nan 8.310 nan 0.000 0.542 1070 D N 1.624 122.036 120.400 0.020 0.000 2.182 1070 D HA -0.133 4.507 4.640 0.001 0.000 0.201 1070 D C 1.595 177.904 176.300 0.014 0.000 0.986 1070 D CA 1.657 55.666 54.000 0.015 0.000 0.847 1070 D CB -0.501 40.308 40.800 0.015 0.000 0.942 1070 D HN 0.846 nan 8.370 nan 0.000 0.467 1071 N N -0.428 118.284 118.700 0.020 0.000 2.461 1071 N HA 0.030 4.770 4.740 0.001 0.000 0.188 1071 N C 1.433 176.947 175.510 0.007 0.000 1.134 1071 N CA 1.054 54.115 53.050 0.019 0.000 0.878 1071 N CB 0.027 38.533 38.487 0.033 0.000 0.972 1071 N HN 0.169 nan 8.380 nan 0.000 0.456 1072 G N 0.225 109.027 108.800 0.004 0.000 2.179 1072 G HA2 -0.358 3.603 3.960 0.001 0.000 0.260 1072 G HA3 -0.358 3.603 3.960 0.001 0.000 0.260 1072 G C 0.943 175.825 174.900 -0.031 0.000 0.977 1072 G CA 0.633 45.725 45.100 -0.012 0.000 0.641 1072 G HN 0.484 nan 8.290 nan 0.000 0.533 1073 K N -0.695 119.691 120.400 -0.023 0.000 2.211 1073 K HA 0.317 4.638 4.320 0.001 0.000 0.201 1073 K C 0.769 177.352 176.600 -0.029 0.000 1.052 1073 K CA 0.951 57.184 56.287 -0.090 0.000 0.973 1073 K CB 0.632 33.092 32.500 -0.066 0.000 0.766 1073 K HN 0.295 nan 8.250 nan 0.000 0.466 1074 V N 2.737 122.691 119.914 0.068 0.000 2.417 1074 V HA 0.353 4.473 4.120 0.001 0.000 0.291 1074 V C -0.373 175.758 176.094 0.063 0.000 1.024 1074 V CA -0.663 61.705 62.300 0.114 0.000 0.861 1074 V CB 1.611 33.520 31.823 0.144 0.000 0.985 1074 V HN 0.090 nan 8.190 nan 0.000 0.436 1075 I N 5.810 126.416 120.570 0.061 0.000 2.465 1075 I HA 0.552 4.722 4.170 0.001 0.000 0.291 1075 I C -0.772 175.370 176.117 0.042 0.000 1.014 1075 I CA -0.459 60.864 61.300 0.039 0.000 1.093 1075 I CB 2.113 40.127 38.000 0.023 0.000 1.267 1075 I HN 0.418 nan 8.210 nan 0.000 0.431 1076 I N 5.794 126.383 120.570 0.032 0.000 2.530 1076 I HA 0.514 4.685 4.170 0.001 0.000 0.297 1076 I C -0.368 175.761 176.117 0.019 0.000 1.011 1076 I CA -0.608 60.709 61.300 0.028 0.000 1.107 1076 I CB 1.891 39.907 38.000 0.026 0.000 1.285 1076 I HN 0.463 nan 8.210 nan 0.000 0.436 1077 R N 5.040 125.550 120.500 0.017 0.000 2.628 1077 R HA 0.749 5.089 4.340 0.001 0.000 0.288 1077 R C -1.684 174.622 176.300 0.010 0.000 0.980 1077 R CA -0.961 55.146 56.100 0.012 0.000 0.891 1077 R CB 2.734 33.040 30.300 0.010 0.000 1.188 1077 R HN 0.358 nan 8.270 nan 0.000 0.450 1078 L N 0.819 122.046 121.223 0.008 0.000 2.431 1078 L HA 0.616 4.957 4.340 0.001 0.000 0.266 1078 L C -1.270 175.602 176.870 0.004 0.000 0.978 1078 L CA -0.102 54.742 54.840 0.006 0.000 0.822 1078 L CB 2.353 44.416 42.059 0.007 0.000 1.310 1078 L HN 0.615 nan 8.230 nan 0.000 0.409 1079 S N 2.519 118.221 115.700 0.003 0.000 2.541 1079 S HA 0.927 5.398 4.470 0.001 0.000 0.280 1079 S C -0.699 173.902 174.600 0.001 0.000 1.112 1079 S CA -0.009 58.192 58.200 0.001 0.000 0.925 1079 S CB 1.535 64.735 63.200 -0.000 0.000 1.067 1079 S HN 1.106 nan 8.310 nan 0.000 0.479 1080 G N 1.911 110.712 108.800 0.001 0.000 2.461 1080 G HA2 0.646 4.607 3.960 0.001 0.000 0.323 1080 G HA3 0.646 4.607 3.960 0.001 0.000 0.323 1080 G C -0.534 174.366 174.900 0.000 0.000 1.229 1080 G CA -0.537 44.563 45.100 0.001 0.000 0.941 1080 G HN 0.934 nan 8.290 nan 0.000 0.477 1081 T N -1.638 112.916 114.554 -0.000 0.000 2.907 1081 T HA 0.810 5.161 4.350 0.001 0.000 0.292 1081 T C -0.397 174.303 174.700 0.001 0.000 1.043 1081 T CA -0.804 61.296 62.100 -0.000 0.000 1.003 1081 T CB 2.375 71.241 68.868 -0.003 0.000 1.084 1081 T HN 0.693 nan 8.240 nan 0.000 0.483 1082 T N 0.613 115.169 114.554 0.003 0.000 2.841 1082 T HA 0.665 5.016 4.350 0.001 0.000 0.296 1082 T C -1.551 173.153 174.700 0.007 0.000 1.166 1082 T CA -0.815 61.288 62.100 0.005 0.000 1.007 1082 T CB 1.358 70.229 68.868 0.005 0.000 1.253 1082 T HN 1.026 nan 8.240 nan 0.000 0.511 1083 N N -0.570 118.136 118.700 0.010 0.000 3.157 1083 N HA 0.263 5.004 4.740 0.001 0.000 0.291 1083 N C 0.696 176.215 175.510 0.016 0.000 1.515 1083 N CA -0.526 52.533 53.050 0.015 0.000 0.807 1083 N CB 1.097 39.595 38.487 0.018 0.000 1.672 1083 N HN 0.523 nan 8.380 nan 0.000 0.592 1084 S N -1.165 114.547 115.700 0.020 0.000 2.547 1084 S HA -0.097 4.373 4.470 0.001 0.000 0.235 1084 S C 0.828 175.437 174.600 0.016 0.000 0.980 1084 S CA 0.674 58.885 58.200 0.018 0.000 0.941 1084 S CB -0.268 62.944 63.200 0.021 0.000 0.763 1084 S HN 0.491 nan 8.310 nan 0.000 0.532 1085 Q N 0.421 120.231 119.800 0.017 0.000 2.282 1085 Q HA 0.287 4.628 4.340 0.001 0.000 0.206 1085 Q C 1.282 177.289 176.000 0.011 0.000 0.878 1085 Q CA 0.536 56.348 55.803 0.014 0.000 0.944 1085 Q CB 0.319 29.067 28.738 0.016 0.000 1.100 1085 Q HN 0.732 nan 8.270 nan 0.000 0.509 1086 G N 1.911 110.717 108.800 0.010 0.000 2.160 1086 G HA2 -0.225 3.736 3.960 0.001 0.000 0.251 1086 G HA3 -0.225 3.736 3.960 0.001 0.000 0.251 1086 G C -0.116 174.788 174.900 0.007 0.000 1.008 1086 G CA 0.104 45.208 45.100 0.008 0.000 0.724 1086 G HN 0.050 nan 8.290 nan 0.000 0.514 1087 K N 1.701 122.105 120.400 0.008 0.000 2.248 1087 K HA 0.495 4.816 4.320 0.001 0.000 0.281 1087 K C 0.753 177.355 176.600 0.005 0.000 1.054 1087 K CA 0.191 56.481 56.287 0.006 0.000 0.903 1087 K CB 1.248 33.752 32.500 0.007 0.000 1.077 1087 K HN 0.515 nan 8.250 nan 0.000 0.474 1088 T N -0.914 113.642 114.554 0.003 0.000 2.909 1088 T HA 0.725 5.076 4.350 0.001 0.000 0.286 1088 T C 0.429 175.130 174.700 0.001 0.000 1.002 1088 T CA -0.860 61.242 62.100 0.002 0.000 1.074 1088 T CB 1.760 70.630 68.868 0.002 0.000 0.984 1088 T HN 0.507 nan 8.240 nan 0.000 0.495 1089 G N 0.466 109.266 108.800 -0.000 0.000 2.667 1089 G HA2 0.645 4.606 3.960 0.001 0.000 0.298 1089 G HA3 0.645 4.606 3.960 0.001 0.000 0.298 1089 G C -0.929 173.971 174.900 -0.001 0.000 1.377 1089 G CA -0.705 44.394 45.100 -0.001 0.000 0.964 1089 G HN 1.400 nan 8.290 nan 0.000 0.493 1090 V N -1.742 118.171 119.914 -0.001 0.000 2.823 1090 V HA 0.996 5.116 4.120 0.001 0.000 0.312 1090 V C -0.071 176.023 176.094 -0.000 0.000 1.072 1090 V CA -0.870 61.429 62.300 -0.000 0.000 0.937 1090 V CB 1.246 33.070 31.823 0.001 0.000 1.013 1090 V HN 1.898 nan 8.190 nan 0.000 0.430 1091 A N 2.417 125.237 122.820 0.000 0.000 2.520 1091 A HA 1.059 5.379 4.320 0.001 0.000 0.298 1091 A C -0.477 177.109 177.584 0.003 0.000 1.051 1091 A CA -0.177 51.861 52.037 0.001 0.000 0.690 1091 A CB 1.784 20.783 19.000 -0.001 0.000 1.281 1091 A HN 2.547 nan 8.150 nan 0.000 0.402 1092 A N 0.468 123.291 122.820 0.005 0.000 2.486 1092 A HA 0.948 5.268 4.320 0.001 0.000 0.300 1092 A C -0.166 177.425 177.584 0.011 0.000 1.048 1092 A CA -0.026 52.016 52.037 0.008 0.000 0.696 1092 A CB 1.692 20.697 19.000 0.008 0.000 1.278 1092 A HN 2.312 nan 8.150 nan 0.000 0.405 1093 G N -0.687 108.122 108.800 0.015 0.000 2.660 1093 G HA2 0.689 4.650 3.960 0.001 0.000 0.294 1093 G HA3 0.689 4.650 3.960 0.001 0.000 0.294 1093 G C -1.745 173.171 174.900 0.028 0.000 1.369 1093 G CA -0.460 44.652 45.100 0.020 0.000 0.912 1093 G HN 1.666 nan 8.290 nan 0.000 0.479 1094 V N -0.023 119.913 119.914 0.037 0.000 2.789 1094 V HA 0.968 5.089 4.120 0.001 0.000 0.311 1094 V C 0.043 176.180 176.094 0.072 0.000 1.073 1094 V CA 0.246 62.577 62.300 0.051 0.000 0.921 1094 V CB 2.000 33.851 31.823 0.047 0.000 1.009 1094 V HN 1.438 nan 8.190 nan 0.000 0.426 1095 G N 3.790 112.646 108.800 0.093 0.000 2.612 1095 G HA2 0.628 4.589 3.960 0.001 0.000 0.298 1095 G HA3 0.628 4.589 3.960 0.001 0.000 0.298 1095 G C -2.365 172.657 174.900 0.202 0.000 1.336 1095 G CA -0.618 44.560 45.100 0.129 0.000 0.953 1095 G HN 1.001 nan 8.290 nan 0.000 0.482 1096 Y N 1.115 121.484 120.300 0.115 0.000 2.373 1096 Y HA 0.575 5.126 4.550 0.001 0.000 0.336 1096 Y C -0.224 175.835 175.900 0.264 0.000 0.979 1096 Y CA -0.880 57.314 58.100 0.156 0.000 1.080 1096 Y CB 1.826 40.367 38.460 0.136 0.000 1.190 1096 Y HN 0.696 nan 8.280 nan 0.000 0.446 1097 Q N 5.344 124.942 119.800 -0.336 0.000 2.342 1097 Q HA 0.660 5.000 4.340 0.001 0.000 0.267 1097 Q C -1.413 174.400 176.000 -0.311 0.000 1.038 1097 Q CA -0.813 54.844 55.803 -0.242 0.000 0.832 1097 Q CB 2.424 31.042 28.738 -0.200 0.000 1.323 1097 Q HN 0.759 nan 8.270 nan 0.000 0.448 1098 W N 0.000 121.113 121.300 -0.312 0.000 2.388 1098 W HA 0.000 4.660 4.660 0.001 0.000 0.303 1098 W CA 0.000 57.228 57.345 -0.195 0.000 1.226 1098 W CB 0.000 29.425 29.460 -0.059 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535