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_B 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 0.035 0.000 0.000 1021 S CA 0.000 58.216 58.200 0.026 0.000 0.000 1021 S CB 0.000 63.213 63.200 0.022 0.000 0.000 1022 K N 0.673 121.089 120.400 0.027 0.000 2.032 1022 K HA -0.106 4.214 4.320 0.000 0.000 0.209 1022 K C 2.519 179.142 176.600 0.038 0.000 1.048 1022 K CA 1.768 58.073 56.287 0.030 0.000 0.927 1022 K CB -0.277 32.235 32.500 0.020 0.000 0.712 1022 K HN 0.474 nan 8.250 nan 0.000 0.441 1023 R N 0.060 120.578 120.500 0.030 0.000 2.081 1023 R HA -0.048 4.292 4.340 0.000 0.000 0.235 1023 R C 2.423 178.742 176.300 0.032 0.000 1.131 1023 R CA 1.208 57.324 56.100 0.026 0.000 0.960 1023 R CB -1.127 29.184 30.300 0.018 0.000 0.856 1023 R HN 0.460 nan 8.270 nan 0.000 0.436 1024 A N 1.396 124.240 122.820 0.039 0.000 1.873 1024 A HA -0.156 4.165 4.320 0.000 0.000 0.215 1024 A C 1.871 179.496 177.584 0.069 0.000 1.186 1024 A CA 1.754 53.817 52.037 0.043 0.000 0.616 1024 A CB -0.499 18.529 19.000 0.046 0.000 0.823 1024 A HN 0.379 nan 8.150 nan 0.000 0.442 1025 D N 0.161 120.633 120.400 0.120 0.000 2.144 1025 D HA -0.021 4.619 4.640 0.000 0.000 0.200 1025 D C 2.157 178.562 176.300 0.174 0.000 0.978 1025 D CA 1.407 55.550 54.000 0.237 0.000 0.833 1025 D CB -0.394 40.544 40.800 0.231 0.000 0.961 1025 D HN 0.427 nan 8.370 nan 0.000 0.470 1026 A N 0.785 123.661 122.820 0.094 0.000 1.930 1026 A HA 0.017 4.337 4.320 0.000 0.000 0.217 1026 A C 2.366 179.966 177.584 0.027 0.000 1.175 1026 A CA 1.903 53.976 52.037 0.060 0.000 0.627 1026 A CB -0.993 18.031 19.000 0.041 0.000 0.815 1026 A HN 0.293 nan 8.150 nan 0.000 0.443 1027 G N -0.938 107.870 108.800 0.013 0.000 2.421 1027 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 1027 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 1027 G C 1.585 176.455 174.900 -0.049 0.000 1.171 1027 G CA 1.651 46.743 45.100 -0.013 0.000 0.775 1027 G HN 0.408 nan 8.290 nan 0.000 0.543 1028 T N 1.705 116.207 114.554 -0.087 0.000 2.720 1028 T HA -0.060 4.290 4.350 0.000 0.000 0.268 1028 T C 2.810 177.392 174.700 -0.197 0.000 1.037 1028 T CA 1.694 63.662 62.100 -0.221 0.000 1.144 1028 T CB -0.438 68.142 68.868 -0.480 0.000 0.864 1028 T HN 0.390 nan 8.240 nan 0.000 0.444 1029 A N 1.226 123.994 122.820 -0.087 0.000 1.908 1029 A HA -0.137 4.183 4.320 0.000 0.000 0.218 1029 A C 2.629 180.200 177.584 -0.021 0.000 1.181 1029 A CA 2.148 54.178 52.037 -0.011 0.000 0.627 1029 A CB -0.986 18.054 19.000 0.067 0.000 0.818 1029 A HN 0.448 nan 8.150 nan 0.000 0.445 1030 S N -0.351 115.336 115.700 -0.020 0.000 2.359 1030 S HA -0.086 4.384 4.470 0.000 0.000 0.224 1030 S C 2.286 176.868 174.600 -0.029 0.000 1.035 1030 S CA 1.344 59.533 58.200 -0.018 0.000 1.018 1030 S CB -0.461 62.731 63.200 -0.014 0.000 0.876 1030 S HN 0.822 nan 8.310 nan 0.000 0.448 1031 A N 0.984 123.775 122.820 -0.048 0.000 1.930 1031 A HA 0.086 4.407 4.320 0.000 0.000 0.217 1031 A C 2.096 179.647 177.584 -0.054 0.000 1.175 1031 A CA 0.892 52.898 52.037 -0.052 0.000 0.627 1031 A CB -0.584 18.375 19.000 -0.068 0.000 0.815 1031 A HN 0.444 nan 8.150 nan 0.000 0.443 1032 L N -0.787 120.394 121.223 -0.070 0.000 2.046 1032 L HA -0.195 4.145 4.340 0.000 0.000 0.208 1032 L C 3.115 179.971 176.870 -0.024 0.000 1.077 1032 L CA 1.042 55.850 54.840 -0.054 0.000 0.747 1032 L CB -0.513 41.509 42.059 -0.063 0.000 0.896 1032 L HN 0.446 nan 8.230 nan 0.000 0.432 1033 A N 0.026 122.836 122.820 -0.017 0.000 1.877 1033 A HA -0.198 4.122 4.320 0.000 0.000 0.216 1033 A C 2.517 180.096 177.584 -0.008 0.000 1.186 1033 A CA 1.801 53.834 52.037 -0.006 0.000 0.620 1033 A CB -0.809 18.190 19.000 -0.001 0.000 0.822 1033 A HN 0.402 nan 8.150 nan 0.000 0.443 1034 A N 0.315 123.128 122.820 -0.013 0.000 1.933 1034 A HA -0.109 4.211 4.320 0.000 0.000 0.218 1034 A C 2.470 180.047 177.584 -0.012 0.000 1.175 1034 A CA 2.364 54.394 52.037 -0.012 0.000 0.628 1034 A CB -1.010 17.982 19.000 -0.014 0.000 0.814 1034 A HN 1.102 nan 8.150 nan 0.000 0.444 1035 S N -1.254 114.436 115.700 -0.016 0.000 2.442 1035 S HA -0.130 4.340 4.470 0.000 0.000 0.236 1035 S C 1.440 176.034 174.600 -0.009 0.000 1.007 1035 S CA 1.307 59.498 58.200 -0.015 0.000 0.965 1035 S CB -0.177 63.011 63.200 -0.021 0.000 0.773 1035 S HN 0.522 nan 8.310 nan 0.000 0.504 1036 Q N 0.504 120.300 119.800 -0.007 0.000 2.247 1036 Q HA 0.426 4.766 4.340 0.000 0.000 0.204 1036 Q C -0.189 175.810 176.000 -0.002 0.000 0.872 1036 Q CA -0.087 55.714 55.803 -0.003 0.000 0.951 1036 Q CB 0.061 28.799 28.738 -0.001 0.000 1.099 1036 Q HN 0.564 nan 8.270 nan 0.000 0.501 1037 L N 3.369 124.590 121.223 -0.003 0.000 2.500 1037 L HA 0.099 4.439 4.340 0.000 0.000 0.272 1037 L C -1.893 174.976 176.870 -0.002 0.000 1.149 1037 L CA -1.316 53.523 54.840 -0.002 0.000 0.897 1037 L CB -0.056 42.001 42.059 -0.003 0.000 1.178 1037 L HN -0.134 nan 8.230 nan 0.000 0.473 1038 P HA 0.017 nan 4.420 nan 0.000 0.269 1038 P C -0.964 176.334 177.300 -0.002 0.000 1.209 1038 P CA -0.205 62.894 63.100 -0.002 0.000 0.776 1038 P CB 0.529 32.228 31.700 -0.002 0.000 0.876 1039 Q N 1.854 121.653 119.800 -0.003 0.000 2.274 1039 Q HA 0.588 4.928 4.340 0.000 0.000 0.260 1039 Q C -0.687 175.310 176.000 -0.004 0.000 0.974 1039 Q CA -1.021 54.780 55.803 -0.003 0.000 0.876 1039 Q CB 1.594 30.330 28.738 -0.004 0.000 1.297 1039 Q HN 0.547 nan 8.270 nan 0.000 0.446 1040 A N 1.734 124.552 122.820 -0.004 0.000 2.520 1040 A HA 0.137 4.458 4.320 0.000 0.000 0.235 1040 A C 0.763 178.343 177.584 -0.008 0.000 1.065 1040 A CA 0.830 52.864 52.037 -0.005 0.000 0.764 1040 A CB 0.073 19.071 19.000 -0.004 0.000 1.002 1040 A HN 0.923 nan 8.150 nan 0.000 0.502 1041 T N -1.200 113.349 114.554 -0.009 0.000 2.986 1041 T HA 0.389 4.739 4.350 0.000 0.000 0.264 1041 T C 0.351 175.043 174.700 -0.013 0.000 0.964 1041 T CA -0.032 62.061 62.100 -0.011 0.000 0.895 1041 T CB -0.139 68.723 68.868 -0.010 0.000 1.163 1041 T HN 0.496 nan 8.240 nan 0.000 0.517 1042 M N 2.269 121.862 119.600 -0.011 0.000 2.364 1042 M HA 0.492 4.972 4.480 0.000 0.000 0.334 1042 M C -2.859 173.434 176.300 -0.012 0.000 1.107 1042 M CA -2.316 52.977 55.300 -0.012 0.000 0.988 1042 M CB 1.733 34.328 32.600 -0.009 0.000 1.673 1042 M HN -0.207 nan 8.290 nan 0.000 0.441 1043 P HA 0.073 nan 4.420 nan 0.000 0.265 1043 P C 0.794 178.089 177.300 -0.008 0.000 1.193 1043 P CA 0.878 63.969 63.100 -0.014 0.000 0.765 1043 P CB 0.476 32.166 31.700 -0.016 0.000 0.823 1044 G N 1.554 110.350 108.800 -0.006 0.000 2.184 1044 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 1044 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 1044 G C 0.048 174.947 174.900 -0.002 0.000 0.975 1044 G CA 0.000 45.099 45.100 -0.002 0.000 0.642 1044 G HN 0.547 nan 8.290 nan 0.000 0.536 1045 K N 0.428 120.826 120.400 -0.003 0.000 2.118 1045 K HA 0.642 4.962 4.320 0.000 0.000 0.254 1045 K C -0.369 176.230 176.600 -0.001 0.000 0.961 1045 K CA -0.452 55.834 56.287 -0.002 0.000 0.876 1045 K CB 1.765 34.263 32.500 -0.003 0.000 1.077 1045 K HN 0.113 nan 8.250 nan 0.000 0.440 1046 S N 1.783 117.483 115.700 -0.000 0.000 2.537 1046 S HA 0.497 4.967 4.470 0.000 0.000 0.301 1046 S C -0.624 173.976 174.600 -0.000 0.000 1.092 1046 S CA -0.777 57.423 58.200 0.000 0.000 1.048 1046 S CB 1.226 64.426 63.200 0.001 0.000 1.053 1046 S HN 0.575 nan 8.310 nan 0.000 0.501 1047 M N 3.150 122.750 119.600 -0.000 0.000 2.395 1047 M HA 0.595 5.075 4.480 0.000 0.000 0.307 1047 M C -1.896 174.404 176.300 0.000 0.000 1.091 1047 M CA -0.615 54.685 55.300 -0.000 0.000 0.919 1047 M CB 1.278 33.878 32.600 -0.001 0.000 1.662 1047 M HN 0.405 nan 8.290 nan 0.000 0.440 1048 V N 3.954 123.868 119.914 0.000 0.000 2.483 1048 V HA 0.919 5.039 4.120 0.000 0.000 0.295 1048 V C -0.274 175.820 176.094 0.000 0.000 1.035 1048 V CA -0.481 61.819 62.300 0.000 0.000 0.896 1048 V CB 1.316 33.139 31.823 0.001 0.000 0.986 1048 V HN 0.950 nan 8.190 nan 0.000 0.447 1049 A N 5.277 128.097 122.820 0.000 0.000 2.475 1049 A HA 0.924 5.244 4.320 0.000 0.000 0.301 1049 A C -1.236 176.348 177.584 0.001 0.000 1.059 1049 A CA -0.550 51.487 52.037 0.000 0.000 0.710 1049 A CB 1.650 20.650 19.000 -0.000 0.000 1.288 1049 A HN 0.841 nan 8.150 nan 0.000 0.408 1050 I N 0.698 121.268 120.570 0.001 0.000 2.582 1050 I HA 0.774 4.944 4.170 0.000 0.000 0.292 1050 I C -0.428 175.690 176.117 0.002 0.000 1.066 1050 I CA -0.515 60.786 61.300 0.001 0.000 1.053 1050 I CB 1.918 39.919 38.000 0.002 0.000 1.241 1050 I HN 1.004 nan 8.210 nan 0.000 0.421 1051 A N 4.572 127.393 122.820 0.002 0.000 2.515 1051 A HA 0.920 5.241 4.320 0.000 0.000 0.298 1051 A C -0.913 176.673 177.584 0.005 0.000 1.059 1051 A CA -0.283 51.755 52.037 0.003 0.000 0.698 1051 A CB 1.708 20.708 19.000 0.001 0.000 1.289 1051 A HN 0.879 nan 8.150 nan 0.000 0.404 1052 G N -0.265 108.539 108.800 0.007 0.000 2.658 1052 G HA2 0.819 4.779 3.960 0.000 0.000 0.292 1052 G HA3 0.819 4.779 3.960 0.000 0.000 0.292 1052 G C -0.550 174.359 174.900 0.015 0.000 1.320 1052 G CA 0.056 45.162 45.100 0.011 0.000 0.933 1052 G HN 1.934 nan 8.290 nan 0.000 0.476 1053 S N -1.337 114.377 115.700 0.022 0.000 2.596 1053 S HA 0.832 5.302 4.470 0.000 0.000 0.270 1053 S C -0.970 173.661 174.600 0.051 0.000 1.155 1053 S CA -0.687 57.534 58.200 0.035 0.000 0.827 1053 S CB 1.889 65.108 63.200 0.031 0.000 1.130 1053 S HN 0.884 nan 8.310 nan 0.000 0.467 1054 S N 1.100 116.843 115.700 0.072 0.000 2.594 1054 S HA 0.702 5.172 4.470 0.000 0.000 0.296 1054 S C -1.990 172.705 174.600 0.158 0.000 1.124 1054 S CA -0.540 57.710 58.200 0.085 0.000 1.011 1054 S CB 1.078 64.306 63.200 0.047 0.000 1.016 1054 S HN 0.764 nan 8.310 nan 0.000 0.485 1055 Y N 2.626 122.927 120.300 0.000 0.000 2.323 1055 Y HA 0.267 4.817 4.550 0.000 0.000 0.322 1055 Y C -0.230 175.671 175.900 0.000 0.000 1.133 1055 Y CA -0.486 57.614 58.100 0.000 0.000 1.093 1055 Y CB 0.866 39.327 38.460 0.001 0.000 1.203 1055 Y HN 0.673 nan 8.280 nan 0.000 0.427 1056 Q N 4.352 123.891 119.800 -0.435 0.000 2.453 1056 Q HA -0.236 4.104 4.340 0.000 0.000 0.294 1056 Q C 1.112 177.037 176.000 -0.124 0.000 1.295 1056 Q CA 1.738 57.336 55.803 -0.341 0.000 0.853 1056 Q CB -1.604 26.858 28.738 -0.460 0.000 1.193 1056 Q HN 1.592 nan 8.270 nan 0.000 0.461 1057 G N -1.455 107.302 108.800 -0.072 0.000 2.225 1057 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 1057 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 1057 G C 0.124 175.026 174.900 0.004 0.000 0.988 1057 G CA 0.548 45.631 45.100 -0.028 0.000 0.625 1057 G HN 0.314 nan 8.290 nan 0.000 0.527 1058 Q N 0.601 120.418 119.800 0.029 0.000 2.214 1058 Q HA 0.534 4.874 4.340 0.000 0.000 0.251 1058 Q C -0.184 175.856 176.000 0.066 0.000 0.936 1058 Q CA -0.450 55.386 55.803 0.054 0.000 0.894 1058 Q CB 1.178 29.965 28.738 0.083 0.000 1.252 1058 Q HN 0.443 nan 8.270 nan 0.000 0.448 1059 N N -0.322 118.408 118.700 0.050 0.000 2.319 1059 N HA 0.640 5.380 4.740 0.000 0.000 0.305 1059 N C -0.687 174.845 175.510 0.038 0.000 1.103 1059 N CA -0.347 52.730 53.050 0.044 0.000 0.815 1059 N CB 2.177 40.682 38.487 0.029 0.000 1.288 1059 N HN 0.642 nan 8.380 nan 0.000 0.493 1060 G N 0.164 108.984 108.800 0.033 0.000 2.482 1060 G HA2 0.641 4.601 3.960 0.000 0.000 0.317 1060 G HA3 0.641 4.601 3.960 0.000 0.000 0.317 1060 G C -1.509 173.399 174.900 0.013 0.000 1.241 1060 G CA -0.270 44.842 45.100 0.019 0.000 0.967 1060 G HN 0.367 nan 8.290 nan 0.000 0.482 1061 L N 1.134 122.362 121.223 0.008 0.000 2.436 1061 L HA 0.876 5.216 4.340 0.000 0.000 0.268 1061 L C -0.339 176.533 176.870 0.003 0.000 0.974 1061 L CA -0.657 54.187 54.840 0.006 0.000 0.826 1061 L CB 1.936 43.999 42.059 0.007 0.000 1.291 1061 L HN 0.894 nan 8.230 nan 0.000 0.406 1062 A N 5.656 128.477 122.820 0.002 0.000 2.393 1062 A HA 0.842 5.162 4.320 0.000 0.000 0.306 1062 A C -1.070 176.514 177.584 0.000 0.000 1.050 1062 A CA -0.522 51.515 52.037 -0.000 0.000 0.724 1062 A CB 1.197 20.196 19.000 -0.003 0.000 1.248 1062 A HN 0.865 nan 8.150 nan 0.000 0.424 1063 I N -0.242 120.328 120.570 0.000 0.000 2.474 1063 I HA 0.933 5.103 4.170 0.000 0.000 0.294 1063 I C 0.057 176.174 176.117 -0.000 0.000 1.005 1063 I CA -0.782 60.518 61.300 0.000 0.000 1.113 1063 I CB 2.352 40.352 38.000 0.001 0.000 1.289 1063 I HN 0.675 nan 8.210 nan 0.000 0.436 1064 G N 4.876 113.676 108.800 -0.000 0.000 2.682 1064 G HA2 0.641 4.601 3.960 0.000 0.000 0.300 1064 G HA3 0.641 4.601 3.960 0.000 0.000 0.300 1064 G C -1.115 173.785 174.900 0.000 0.000 1.391 1064 G CA -0.750 44.350 45.100 -0.000 0.000 0.990 1064 G HN 0.910 nan 8.290 nan 0.000 0.501 1065 V N -0.512 119.402 119.914 0.001 0.000 2.680 1065 V HA 0.961 5.081 4.120 0.000 0.000 0.309 1065 V C -0.046 176.049 176.094 0.002 0.000 1.052 1065 V CA -0.655 61.646 62.300 0.001 0.000 0.908 1065 V CB 1.260 33.084 31.823 0.002 0.000 1.001 1065 V HN 1.333 nan 8.190 nan 0.000 0.431 1066 S N 3.202 118.903 115.700 0.001 0.000 2.588 1066 S HA 0.895 5.365 4.470 0.000 0.000 0.275 1066 S C -0.808 173.794 174.600 0.002 0.000 1.130 1066 S CA -0.981 57.220 58.200 0.002 0.000 0.855 1066 S CB 2.502 65.702 63.200 0.001 0.000 1.116 1066 S HN 1.213 nan 8.310 nan 0.000 0.472 1067 R N 0.701 121.203 120.500 0.003 0.000 2.566 1067 R HA 0.609 4.949 4.340 0.000 0.000 0.271 1067 R C -1.888 174.414 176.300 0.004 0.000 1.071 1067 R CA -0.651 55.451 56.100 0.003 0.000 0.915 1067 R CB 1.259 31.562 30.300 0.006 0.000 1.228 1067 R HN 0.838 nan 8.270 nan 0.000 0.449 1068 I N 3.142 123.712 120.570 0.000 0.000 2.441 1068 I HA 0.257 4.427 4.170 0.000 0.000 0.295 1068 I C 0.581 176.699 176.117 0.001 0.000 0.994 1068 I CA -0.871 60.428 61.300 -0.002 0.000 1.144 1068 I CB 2.052 40.045 38.000 -0.011 0.000 1.314 1068 I HN 0.738 nan 8.210 nan 0.000 0.445 1069 S N 2.771 118.474 115.700 0.006 0.000 2.569 1069 S HA 0.014 4.484 4.470 0.000 0.000 0.274 1069 S C 0.604 175.205 174.600 0.003 0.000 1.353 1069 S CA -0.431 57.776 58.200 0.011 0.000 1.023 1069 S CB 0.815 64.031 63.200 0.026 0.000 0.876 1069 S HN 0.582 nan 8.310 nan 0.000 0.540 1070 D N 1.478 121.881 120.400 0.006 0.000 2.218 1070 D HA -0.119 4.521 4.640 0.000 0.000 0.204 1070 D C 1.569 177.867 176.300 -0.002 0.000 0.976 1070 D CA 1.477 55.478 54.000 0.002 0.000 0.853 1070 D CB -0.471 40.332 40.800 0.005 0.000 0.939 1070 D HN 0.834 nan 8.370 nan 0.000 0.481 1071 N N -0.296 118.404 118.700 -0.000 0.000 2.398 1071 N HA 0.020 4.760 4.740 0.000 0.000 0.188 1071 N C 1.420 176.913 175.510 -0.028 0.000 1.122 1071 N CA 1.007 54.053 53.050 -0.007 0.000 0.866 1071 N CB 0.017 38.507 38.487 0.005 0.000 0.970 1071 N HN 0.144 nan 8.380 nan 0.000 0.462 1072 G N 0.289 109.070 108.800 -0.031 0.000 2.184 1072 G HA2 -0.358 3.603 3.960 0.000 0.000 0.264 1072 G HA3 -0.358 3.603 3.960 0.000 0.000 0.264 1072 G C 0.919 175.765 174.900 -0.091 0.000 0.975 1072 G CA 0.695 45.765 45.100 -0.049 0.000 0.642 1072 G HN 0.498 nan 8.290 nan 0.000 0.536 1073 K N -0.789 119.543 120.400 -0.114 0.000 2.242 1073 K HA 0.321 4.641 4.320 0.000 0.000 0.200 1073 K C 0.739 177.200 176.600 -0.231 0.000 1.050 1073 K CA 0.936 57.062 56.287 -0.269 0.000 0.981 1073 K CB 0.716 33.014 32.500 -0.337 0.000 0.795 1073 K HN 0.301 nan 8.250 nan 0.000 0.477 1074 V N 2.858 122.752 119.914 -0.034 0.000 2.417 1074 V HA 0.368 4.488 4.120 0.000 0.000 0.291 1074 V C -0.332 175.778 176.094 0.026 0.000 1.024 1074 V CA -0.687 61.651 62.300 0.063 0.000 0.861 1074 V CB 1.579 33.484 31.823 0.137 0.000 0.985 1074 V HN 0.087 nan 8.190 nan 0.000 0.436 1075 I N 6.019 126.605 120.570 0.028 0.000 2.465 1075 I HA 0.588 4.758 4.170 0.000 0.000 0.291 1075 I C -0.475 175.656 176.117 0.024 0.000 1.014 1075 I CA -0.641 60.668 61.300 0.015 0.000 1.093 1075 I CB 1.982 39.982 38.000 0.001 0.000 1.267 1075 I HN 0.617 nan 8.210 nan 0.000 0.431 1076 I N 2.942 123.523 120.570 0.018 0.000 2.530 1076 I HA 0.699 4.869 4.170 0.000 0.000 0.297 1076 I C -0.826 175.297 176.117 0.010 0.000 1.011 1076 I CA -0.733 60.576 61.300 0.016 0.000 1.107 1076 I CB 1.965 39.975 38.000 0.017 0.000 1.285 1076 I HN 0.538 nan 8.210 nan 0.000 0.436 1077 R N 4.639 125.144 120.500 0.008 0.000 2.575 1077 R HA 0.759 5.099 4.340 0.000 0.000 0.293 1077 R C -1.716 174.587 176.300 0.004 0.000 0.983 1077 R CA -0.901 55.202 56.100 0.005 0.000 0.887 1077 R CB 2.681 32.983 30.300 0.003 0.000 1.184 1077 R HN 0.652 nan 8.270 nan 0.000 0.445 1078 L N 1.475 122.700 121.223 0.003 0.000 2.431 1078 L HA 0.633 4.973 4.340 0.000 0.000 0.266 1078 L C -1.195 175.675 176.870 0.000 0.000 0.978 1078 L CA -0.054 54.787 54.840 0.002 0.000 0.822 1078 L CB 2.312 44.372 42.059 0.002 0.000 1.310 1078 L HN 0.801 nan 8.230 nan 0.000 0.409 1079 S N 2.254 117.954 115.700 -0.000 0.000 2.546 1079 S HA 0.962 5.432 4.470 0.000 0.000 0.274 1079 S C -0.583 174.016 174.600 -0.002 0.000 1.121 1079 S CA -0.217 57.982 58.200 -0.001 0.000 0.887 1079 S CB 1.619 64.817 63.200 -0.003 0.000 1.094 1079 S HN 1.054 nan 8.310 nan 0.000 0.474 1080 G N 1.065 109.864 108.800 -0.001 0.000 2.513 1080 G HA2 0.690 4.651 3.960 0.000 0.000 0.317 1080 G HA3 0.690 4.651 3.960 0.000 0.000 0.317 1080 G C -0.519 174.380 174.900 -0.001 0.000 1.277 1080 G CA -0.603 44.497 45.100 -0.001 0.000 0.955 1080 G HN 1.162 nan 8.290 nan 0.000 0.484 1081 T N -1.662 112.890 114.554 -0.002 0.000 2.907 1081 T HA 0.812 5.162 4.350 0.000 0.000 0.292 1081 T C -0.367 174.333 174.700 -0.000 0.000 1.043 1081 T CA -0.781 61.318 62.100 -0.002 0.000 1.003 1081 T CB 2.377 71.242 68.868 -0.005 0.000 1.084 1081 T HN 0.678 nan 8.240 nan 0.000 0.483 1082 T N 0.537 115.092 114.554 0.001 0.000 2.812 1082 T HA 0.684 5.034 4.350 0.000 0.000 0.294 1082 T C -1.549 173.154 174.700 0.006 0.000 1.159 1082 T CA -0.802 61.300 62.100 0.003 0.000 1.008 1082 T CB 1.352 70.222 68.868 0.004 0.000 1.289 1082 T HN 1.035 nan 8.240 nan 0.000 0.514 1083 N N -0.790 117.915 118.700 0.008 0.000 3.204 1083 N HA 0.247 4.988 4.740 0.000 0.000 0.285 1083 N C 0.646 176.165 175.510 0.015 0.000 1.536 1083 N CA -0.504 52.554 53.050 0.014 0.000 0.832 1083 N CB 0.984 39.481 38.487 0.016 0.000 1.645 1083 N HN 0.509 nan 8.380 nan 0.000 0.586 1084 S N -1.069 114.642 115.700 0.019 0.000 2.507 1084 S HA -0.102 4.368 4.470 0.000 0.000 0.235 1084 S C 0.901 175.511 174.600 0.015 0.000 0.988 1084 S CA 0.699 58.909 58.200 0.018 0.000 0.944 1084 S CB -0.264 62.948 63.200 0.021 0.000 0.762 1084 S HN 0.477 nan 8.310 nan 0.000 0.526 1085 Q N 0.572 120.382 119.800 0.016 0.000 2.319 1085 Q HA 0.281 4.621 4.340 0.000 0.000 0.202 1085 Q C 1.342 177.348 176.000 0.010 0.000 0.896 1085 Q CA 0.549 56.361 55.803 0.014 0.000 0.942 1085 Q CB 0.051 28.798 28.738 0.016 0.000 1.083 1085 Q HN 0.732 nan 8.270 nan 0.000 0.510 1086 G N 1.744 110.550 108.800 0.009 0.000 2.160 1086 G HA2 -0.231 3.729 3.960 0.000 0.000 0.251 1086 G HA3 -0.231 3.729 3.960 0.000 0.000 0.251 1086 G C -0.118 174.786 174.900 0.006 0.000 1.008 1086 G CA 0.125 45.230 45.100 0.007 0.000 0.724 1086 G HN 0.060 nan 8.290 nan 0.000 0.514 1087 K N 1.644 122.048 120.400 0.006 0.000 2.248 1087 K HA 0.500 4.821 4.320 0.000 0.000 0.281 1087 K C 0.799 177.401 176.600 0.003 0.000 1.054 1087 K CA 0.204 56.494 56.287 0.005 0.000 0.903 1087 K CB 1.263 33.767 32.500 0.005 0.000 1.077 1087 K HN 0.505 nan 8.250 nan 0.000 0.474 1088 T N -0.986 113.569 114.554 0.002 0.000 2.922 1088 T HA 0.736 5.086 4.350 0.000 0.000 0.285 1088 T C 0.437 175.136 174.700 -0.001 0.000 1.005 1088 T CA -0.872 61.228 62.100 0.001 0.000 1.061 1088 T CB 1.796 70.665 68.868 0.001 0.000 1.007 1088 T HN 0.504 nan 8.240 nan 0.000 0.502 1089 G N 0.194 108.993 108.800 -0.002 0.000 2.659 1089 G HA2 0.639 4.599 3.960 0.000 0.000 0.296 1089 G HA3 0.639 4.599 3.960 0.000 0.000 0.296 1089 G C -0.930 173.968 174.900 -0.003 0.000 1.369 1089 G CA -0.696 44.402 45.100 -0.004 0.000 0.937 1089 G HN 1.404 nan 8.290 nan 0.000 0.485 1090 V N -1.718 118.194 119.914 -0.003 0.000 2.735 1090 V HA 0.991 5.111 4.120 0.000 0.000 0.310 1090 V C -0.057 176.035 176.094 -0.004 0.000 1.061 1090 V CA -0.819 61.479 62.300 -0.003 0.000 0.913 1090 V CB 1.200 33.022 31.823 -0.002 0.000 1.005 1090 V HN 1.878 nan 8.190 nan 0.000 0.428 1091 A N 2.649 125.468 122.820 -0.003 0.000 2.549 1091 A HA 1.068 5.388 4.320 0.000 0.000 0.297 1091 A C -0.450 177.133 177.584 -0.002 0.000 1.061 1091 A CA -0.187 51.848 52.037 -0.003 0.000 0.690 1091 A CB 1.814 20.811 19.000 -0.006 0.000 1.287 1091 A HN 2.561 nan 8.150 nan 0.000 0.402 1092 A N 0.363 123.183 122.820 -0.001 0.000 2.549 1092 A HA 0.951 5.271 4.320 0.000 0.000 0.297 1092 A C -0.196 177.390 177.584 0.003 0.000 1.061 1092 A CA -0.022 52.016 52.037 0.002 0.000 0.690 1092 A CB 1.647 20.648 19.000 0.002 0.000 1.287 1092 A HN 2.338 nan 8.150 nan 0.000 0.402 1093 G N -0.836 107.967 108.800 0.005 0.000 2.660 1093 G HA2 0.711 4.671 3.960 0.000 0.000 0.294 1093 G HA3 0.711 4.671 3.960 0.000 0.000 0.294 1093 G C -1.782 173.126 174.900 0.014 0.000 1.369 1093 G CA -0.422 44.683 45.100 0.008 0.000 0.912 1093 G HN 1.737 nan 8.290 nan 0.000 0.479 1094 V N -0.179 119.746 119.914 0.019 0.000 2.760 1094 V HA 0.948 5.068 4.120 0.000 0.000 0.309 1094 V C -0.016 176.103 176.094 0.043 0.000 1.077 1094 V CA 0.277 62.595 62.300 0.030 0.000 0.910 1094 V CB 1.972 33.813 31.823 0.030 0.000 1.008 1094 V HN 1.470 nan 8.190 nan 0.000 0.424 1095 G N 3.838 112.673 108.800 0.058 0.000 2.612 1095 G HA2 0.646 4.606 3.960 0.000 0.000 0.298 1095 G HA3 0.646 4.606 3.960 0.000 0.000 0.298 1095 G C -2.392 172.588 174.900 0.134 0.000 1.336 1095 G CA -0.622 44.523 45.100 0.075 0.000 0.953 1095 G HN 0.916 nan 8.290 nan 0.000 0.482 1096 Y N 0.938 121.236 120.300 -0.002 0.000 2.406 1096 Y HA 0.558 5.108 4.550 0.000 0.000 0.340 1096 Y C -0.374 175.524 175.900 -0.002 0.000 0.975 1096 Y CA -0.850 57.249 58.100 -0.002 0.000 1.056 1096 Y CB 2.020 40.479 38.460 -0.002 0.000 1.210 1096 Y HN 0.654 nan 8.280 nan 0.000 0.448 1097 Q N 4.070 123.546 119.800 -0.540 0.000 2.330 1097 Q HA 0.588 4.928 4.340 0.000 0.000 0.269 1097 Q C -0.904 174.759 176.000 -0.562 0.000 1.022 1097 Q CA -0.748 54.827 55.803 -0.380 0.000 0.796 1097 Q CB 1.217 29.833 28.738 -0.204 0.000 1.271 1097 Q HN 0.735 nan 8.270 nan 0.000 0.450 1098 W N 0.000 121.133 121.300 -0.278 0.000 2.388 1098 W HA 0.000 4.660 4.660 0.000 0.000 0.303 1098 W CA 0.000 57.254 57.345 -0.152 0.000 1.226 1098 W CB 0.000 29.493 29.460 0.055 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535