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 1nlx_1_D DATA FIRST_RESID 1004 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 1004 A HA 0.000 nan 4.320 nan 0.000 0.244 1004 A C 0.000 177.586 177.584 0.004 0.000 1.274 1004 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1004 A CB 0.000 19.002 19.000 0.003 0.000 0.831 1005 T N 1.144 115.699 114.554 0.003 0.000 3.088 1005 T HA 0.052 4.402 4.350 -0.000 0.000 0.259 1005 T C 1.655 176.357 174.700 0.004 0.000 1.122 1005 T CA 1.781 63.882 62.100 0.002 0.000 1.095 1005 T CB -0.232 68.637 68.868 0.000 0.000 0.930 1005 T HN 0.542 nan 8.240 nan 0.000 0.508 1006 T N 1.579 116.137 114.554 0.007 0.000 2.812 1006 T HA -0.051 4.299 4.350 -0.000 0.000 0.264 1006 T C 1.920 176.628 174.700 0.012 0.000 1.042 1006 T CA 0.855 62.961 62.100 0.009 0.000 1.140 1006 T CB -0.147 68.727 68.868 0.010 0.000 0.870 1006 T HN 0.218 nan 8.240 nan 0.000 0.445 1007 E N 1.494 121.701 120.200 0.012 0.000 2.085 1007 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 1007 E C 2.127 178.736 176.600 0.015 0.000 0.994 1007 E CA 1.326 57.735 56.400 0.014 0.000 0.801 1007 E CB -0.229 29.479 29.700 0.012 0.000 0.743 1007 E HN 0.612 nan 8.360 nan 0.000 0.453 1008 E N -0.279 119.927 120.200 0.010 0.000 2.051 1008 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 1008 E C 2.121 178.728 176.600 0.011 0.000 0.991 1008 E CA 1.255 57.659 56.400 0.007 0.000 0.799 1008 E CB -0.008 29.691 29.700 -0.001 0.000 0.748 1008 E HN 0.340 nan 8.360 nan 0.000 0.449 1009 Q N 0.389 120.196 119.800 0.011 0.000 2.030 1009 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 1009 Q C 2.267 178.283 176.000 0.027 0.000 0.986 1009 Q CA 1.761 57.573 55.803 0.016 0.000 0.843 1009 Q CB -0.213 28.534 28.738 0.014 0.000 0.904 1009 Q HN 0.115 nan 8.270 nan 0.000 0.420 1010 K N 0.853 121.270 120.400 0.028 0.000 2.074 1010 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 1010 K C 2.034 178.663 176.600 0.048 0.000 1.048 1010 K CA 1.149 57.459 56.287 0.037 0.000 0.926 1010 K CB -0.132 32.387 32.500 0.032 0.000 0.713 1010 K HN 0.153 nan 8.250 nan 0.000 0.444 1011 L N 0.937 122.187 121.223 0.044 0.000 2.083 1011 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 1011 L C 2.347 179.259 176.870 0.071 0.000 1.083 1011 L CA 0.596 55.470 54.840 0.056 0.000 0.752 1011 L CB -0.366 41.719 42.059 0.043 0.000 0.899 1011 L HN 0.262 nan 8.230 nan 0.000 0.433 1012 I N -0.302 120.299 120.570 0.052 0.000 2.226 1012 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 1012 I C 2.561 178.736 176.117 0.096 0.000 1.100 1012 I CA 1.264 62.598 61.300 0.056 0.000 1.374 1012 I CB -1.088 36.926 38.000 0.023 0.000 1.057 1012 I HN 0.319 nan 8.210 nan 0.000 0.413 1013 E N 1.145 121.396 120.200 0.086 0.000 2.058 1013 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 1013 E C 1.787 178.467 176.600 0.134 0.000 0.997 1013 E CA 1.245 57.706 56.400 0.101 0.000 0.801 1013 E CB -0.437 29.309 29.700 0.076 0.000 0.746 1013 E HN 0.492 nan 8.360 nan 0.000 0.450 1014 D N 0.614 121.089 120.400 0.125 0.000 2.104 1014 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 1014 D C 2.216 178.644 176.300 0.212 0.000 0.994 1014 D CA 0.836 54.921 54.000 0.142 0.000 0.830 1014 D CB -0.393 40.475 40.800 0.114 0.000 0.959 1014 D HN 0.002 nan 8.370 nan 0.000 0.452 1015 V N 1.371 121.428 119.914 0.239 0.000 2.255 1015 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 1015 V C 2.252 178.639 176.094 0.488 0.000 1.051 1015 V CA 2.013 64.537 62.300 0.374 0.000 1.018 1015 V CB -0.669 31.358 31.823 0.340 0.000 0.641 1015 V HN 0.161 nan 8.190 nan 0.000 0.445 1016 N N 0.182 119.117 118.700 0.391 0.000 2.149 1016 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 1016 N C 1.718 177.480 175.510 0.418 0.000 1.019 1016 N CA 1.630 54.956 53.050 0.459 0.000 0.857 1016 N CB -0.333 38.340 38.487 0.310 0.000 0.997 1016 N HN 0.441 nan 8.380 nan 0.000 0.426 1017 A N -0.367 122.627 122.820 0.291 0.000 1.883 1017 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 1017 A C 2.356 180.088 177.584 0.246 0.000 1.186 1017 A CA 2.053 54.220 52.037 0.217 0.000 0.624 1017 A CB -1.017 18.079 19.000 0.159 0.000 0.822 1017 A HN 0.377 nan 8.150 nan 0.000 0.444 1018 S N -0.930 114.958 115.700 0.313 0.000 2.370 1018 S HA -0.145 4.324 4.470 -0.000 0.000 0.226 1018 S C 1.676 176.562 174.600 0.477 0.000 1.033 1018 S CA 1.499 59.907 58.200 0.346 0.000 1.011 1018 S CB -0.546 62.869 63.200 0.357 0.000 0.852 1018 S HN 0.633 nan 8.310 nan 0.000 0.457 1019 F N 2.883 123.063 119.950 0.384 0.000 2.046 1019 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 1019 F C 2.365 178.238 175.800 0.122 0.000 1.123 1019 F CA 1.499 59.567 58.000 0.113 0.000 1.199 1019 F CB -0.596 38.466 39.000 0.103 0.000 0.972 1019 F HN -0.044 nan 8.300 nan 0.000 0.474 1020 R N 0.728 121.202 120.500 -0.044 0.000 2.105 1020 R HA -0.068 4.272 4.340 -0.000 0.000 0.239 1020 R C 2.350 178.607 176.300 -0.071 0.000 1.135 1020 R CA 1.532 57.519 56.100 -0.187 0.000 0.967 1020 R CB -1.213 29.083 30.300 -0.007 0.000 0.861 1020 R HN 0.429 nan 8.270 nan 0.000 0.442 1021 A N -0.154 122.689 122.820 0.039 0.000 1.873 1021 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 1021 A C 2.317 179.932 177.584 0.051 0.000 1.186 1021 A CA 1.714 53.780 52.037 0.049 0.000 0.616 1021 A CB -1.009 18.037 19.000 0.076 0.000 0.823 1021 A HN 0.407 nan 8.150 nan 0.000 0.442 1022 A N -0.576 122.299 122.820 0.092 0.000 1.902 1022 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 1022 A C 2.267 179.981 177.584 0.218 0.000 1.181 1022 A CA 1.858 53.951 52.037 0.092 0.000 0.623 1022 A CB -0.583 18.412 19.000 -0.009 0.000 0.818 1022 A HN 0.528 nan 8.150 nan 0.000 0.443 1023 M N -0.612 119.093 119.600 0.175 0.000 2.106 1023 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 1023 M C 2.523 178.862 176.300 0.064 0.000 1.068 1023 M CA 1.561 56.924 55.300 0.106 0.000 1.100 1023 M CB -0.477 31.992 32.600 -0.218 0.000 1.351 1023 M HN 0.520 nan 8.290 nan 0.000 0.404 1024 A N -0.366 122.463 122.820 0.015 0.000 1.940 1024 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 1024 A C 2.074 179.660 177.584 0.003 0.000 1.176 1024 A CA 2.215 54.254 52.037 0.004 0.000 0.631 1024 A CB -1.173 17.827 19.000 -0.000 0.000 0.814 1024 A HN 0.479 nan 8.150 nan 0.000 0.446 1025 T N -0.836 113.726 114.554 0.014 0.000 2.897 1025 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 1025 T C 1.754 176.435 174.700 -0.031 0.000 1.084 1025 T CA 1.813 63.908 62.100 -0.008 0.000 1.123 1025 T CB -0.355 68.506 68.868 -0.011 0.000 0.865 1025 T HN 0.505 nan 8.240 nan 0.000 0.496 1026 T N 0.941 115.472 114.554 -0.038 0.000 3.148 1026 T HA 0.301 4.650 4.350 -0.000 0.000 0.253 1026 T C 2.055 176.696 174.700 -0.098 0.000 1.134 1026 T CA 0.566 62.593 62.100 -0.122 0.000 1.051 1026 T CB -0.380 68.326 68.868 -0.270 0.000 0.959 1026 T HN 0.398 nan 8.240 nan 0.000 0.525 1027 A N 2.213 125.002 122.820 -0.051 0.000 1.896 1027 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 1027 A C 1.973 179.534 177.584 -0.039 0.000 1.206 1027 A CA 2.504 54.520 52.037 -0.036 0.000 0.647 1027 A CB -0.632 18.355 19.000 -0.022 0.000 0.828 1027 A HN 0.664 nan 8.150 nan 0.000 0.455 1028 N N -1.383 117.293 118.700 -0.041 0.000 2.250 1028 N HA 0.214 4.954 4.740 -0.000 0.000 0.190 1028 N C 0.187 175.671 175.510 -0.043 0.000 1.116 1028 N CA 0.388 53.416 53.050 -0.036 0.000 0.881 1028 N CB 0.671 39.141 38.487 -0.028 0.000 1.006 1028 N HN 0.451 nan 8.380 nan 0.000 0.491 1029 V N 0.037 119.916 119.914 -0.059 0.000 2.763 1029 V HA 0.276 4.395 4.120 -0.000 0.000 0.306 1029 V C -2.431 173.625 176.094 -0.062 0.000 1.059 1029 V CA -1.928 60.335 62.300 -0.063 0.000 1.138 1029 V CB 0.370 32.144 31.823 -0.082 0.000 0.940 1029 V HN -0.085 nan 8.190 nan 0.000 0.489 1030 P HA 0.252 nan 4.420 nan 0.000 0.268 1030 P C -2.092 175.183 177.300 -0.041 0.000 1.204 1030 P CA -1.197 61.882 63.100 -0.035 0.000 0.768 1030 P CB 0.134 31.820 31.700 -0.024 0.000 0.842 1031 P HA -0.343 nan 4.420 nan 0.000 0.222 1031 P C 1.172 178.464 177.300 -0.014 0.000 1.155 1031 P CA 2.448 65.533 63.100 -0.025 0.000 0.890 1031 P CB -0.343 31.356 31.700 -0.002 0.000 0.790 1032 A N -1.165 121.652 122.820 -0.005 0.000 2.070 1032 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 1032 A C 1.548 179.140 177.584 0.012 0.000 1.159 1032 A CA 1.874 53.917 52.037 0.010 0.000 0.656 1032 A CB -0.765 18.240 19.000 0.008 0.000 0.800 1032 A HN 0.153 nan 8.150 nan 0.000 0.453 1033 D N -1.431 118.959 120.400 -0.016 0.000 2.433 1033 D HA 0.096 4.735 4.640 -0.000 0.000 0.211 1033 D C 1.437 177.698 176.300 -0.064 0.000 1.114 1033 D CA 0.107 54.091 54.000 -0.026 0.000 0.837 1033 D CB 0.067 40.845 40.800 -0.037 0.000 0.984 1033 D HN 0.379 nan 8.370 nan 0.000 0.505 1034 K N 0.249 120.581 120.400 -0.112 0.000 2.044 1034 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 1034 K C 1.910 178.364 176.600 -0.244 0.000 1.049 1034 K CA 1.104 57.220 56.287 -0.285 0.000 0.927 1034 K CB -0.151 32.062 32.500 -0.479 0.000 0.713 1034 K HN 0.090 nan 8.250 nan 0.000 0.443 1035 Y N 2.581 122.781 120.300 -0.166 0.000 2.070 1035 Y HA -0.288 4.262 4.550 -0.000 0.000 0.280 1035 Y C 2.102 178.047 175.900 0.075 0.000 1.148 1035 Y CA 2.050 60.175 58.100 0.042 0.000 1.125 1035 Y CB -0.333 38.188 38.460 0.103 0.000 0.975 1035 Y HN 0.037 nan 8.280 nan 0.000 0.492 1036 K N -1.668 118.624 120.400 -0.180 0.000 2.147 1036 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 1036 K C 1.853 178.334 176.600 -0.198 0.000 1.049 1036 K CA 1.869 57.999 56.287 -0.261 0.000 0.936 1036 K CB -0.826 31.602 32.500 -0.121 0.000 0.722 1036 K HN 0.198 nan 8.250 nan 0.000 0.446 1037 T N 1.390 115.866 114.554 -0.130 0.000 2.674 1037 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 1037 T C 1.398 176.026 174.700 -0.121 0.000 1.039 1037 T CA 1.563 63.595 62.100 -0.113 0.000 1.150 1037 T CB -0.436 68.373 68.868 -0.098 0.000 0.864 1037 T HN 0.377 nan 8.240 nan 0.000 0.427 1038 F N 2.164 121.981 119.950 -0.222 0.000 2.095 1038 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 1038 F C 2.471 178.161 175.800 -0.183 0.000 1.104 1038 F CA 1.542 59.440 58.000 -0.170 0.000 1.232 1038 F CB -0.365 38.589 39.000 -0.078 0.000 0.987 1038 F HN 0.067 nan 8.300 nan 0.000 0.475 1039 E N 0.602 120.492 120.200 -0.516 0.000 2.070 1039 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 1039 E C 2.330 178.685 176.600 -0.409 0.000 1.004 1039 E CA 1.377 57.429 56.400 -0.581 0.000 0.805 1039 E CB -0.497 28.867 29.700 -0.561 0.000 0.744 1039 E HN 0.521 nan 8.360 nan 0.000 0.451 1040 A N 1.204 123.843 122.820 -0.301 0.000 1.858 1040 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 1040 A C 2.418 179.874 177.584 -0.213 0.000 1.190 1040 A CA 2.276 54.185 52.037 -0.212 0.000 0.617 1040 A CB -0.762 18.145 19.000 -0.155 0.000 0.827 1040 A HN 0.359 nan 8.150 nan 0.000 0.443 1041 A N -1.507 121.177 122.820 -0.227 0.000 1.902 1041 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 1041 A C 2.053 179.535 177.584 -0.170 0.000 1.181 1041 A CA 1.723 53.657 52.037 -0.172 0.000 0.623 1041 A CB -0.687 18.232 19.000 -0.136 0.000 0.818 1041 A HN 0.632 nan 8.150 nan 0.000 0.443 1042 F N 1.335 120.962 119.950 -0.538 0.000 2.206 1042 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 1042 F C 2.434 178.031 175.800 -0.339 0.000 1.090 1042 F CA 1.909 59.606 58.000 -0.505 0.000 1.323 1042 F CB -0.788 37.650 39.000 -0.937 0.000 1.028 1042 F HN 0.198 nan 8.300 nan 0.000 0.492 1043 T N 0.135 114.467 114.554 -0.370 0.000 2.759 1043 T HA -0.156 4.193 4.350 -0.000 0.000 0.269 1043 T C 2.207 176.712 174.700 -0.326 0.000 1.042 1043 T CA 1.534 63.407 62.100 -0.379 0.000 1.140 1043 T CB -0.593 68.133 68.868 -0.236 0.000 0.864 1043 T HN 0.089 nan 8.240 nan 0.000 0.455 1044 V N 2.329 122.100 119.914 -0.239 0.000 2.216 1044 V HA -0.201 3.918 4.120 -0.000 0.000 0.243 1044 V C 2.774 178.762 176.094 -0.177 0.000 1.044 1044 V CA 2.194 64.392 62.300 -0.171 0.000 0.995 1044 V CB -1.208 30.544 31.823 -0.118 0.000 0.633 1044 V HN 0.630 nan 8.190 nan 0.000 0.446 1045 S N -0.101 115.501 115.700 -0.162 0.000 2.419 1045 S HA -0.226 4.244 4.470 -0.000 0.000 0.235 1045 S C 1.991 176.485 174.600 -0.176 0.000 1.019 1045 S CA 1.723 59.855 58.200 -0.113 0.000 0.982 1045 S CB -0.674 62.515 63.200 -0.019 0.000 0.789 1045 S HN 0.490 nan 8.310 nan 0.000 0.490 1046 S N 2.314 117.767 115.700 -0.413 0.000 2.356 1046 S HA -0.077 4.392 4.470 -0.000 0.000 0.223 1046 S C 1.910 176.390 174.600 -0.199 0.000 1.032 1046 S CA 1.361 59.285 58.200 -0.460 0.000 1.005 1046 S CB -0.314 62.278 63.200 -1.012 0.000 0.867 1046 S HN 0.612 nan 8.310 nan 0.000 0.449 1047 K N 0.877 121.157 120.400 -0.200 0.000 2.074 1047 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 1047 K C 2.417 178.990 176.600 -0.044 0.000 1.048 1047 K CA 1.182 57.407 56.287 -0.102 0.000 0.926 1047 K CB -0.198 32.239 32.500 -0.104 0.000 0.713 1047 K HN 0.217 nan 8.250 nan 0.000 0.444 1048 R N 1.449 121.923 120.500 -0.044 0.000 2.080 1048 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 1048 R C 1.808 178.119 176.300 0.019 0.000 1.137 1048 R CA 2.061 58.154 56.100 -0.010 0.000 0.943 1048 R CB -0.274 30.021 30.300 -0.008 0.000 0.846 1048 R HN 0.305 nan 8.270 nan 0.000 0.431 1049 N N 0.174 118.897 118.700 0.037 0.000 2.061 1049 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 1049 N C 1.783 177.345 175.510 0.088 0.000 1.030 1049 N CA 1.236 54.336 53.050 0.083 0.000 0.856 1049 N CB -0.166 38.408 38.487 0.144 0.000 1.023 1049 N HN 0.096 nan 8.380 nan 0.000 0.424 1050 L N 1.197 122.479 121.223 0.098 0.000 2.083 1050 L HA -0.094 4.245 4.340 -0.000 0.000 0.209 1050 L C 2.211 179.114 176.870 0.055 0.000 1.083 1050 L CA 1.352 56.252 54.840 0.100 0.000 0.752 1050 L CB -0.698 41.433 42.059 0.120 0.000 0.899 1050 L HN 0.121 nan 8.230 nan 0.000 0.433 1051 A N -0.992 121.849 122.820 0.034 0.000 1.902 1051 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 1051 A C 1.974 179.573 177.584 0.024 0.000 1.181 1051 A CA 1.875 53.925 52.037 0.022 0.000 0.623 1051 A CB -0.844 18.163 19.000 0.010 0.000 0.818 1051 A HN 0.476 nan 8.150 nan 0.000 0.443 1052 D N 0.021 120.439 120.400 0.029 0.000 2.123 1052 D HA -0.045 4.595 4.640 -0.000 0.000 0.196 1052 D C 2.205 178.523 176.300 0.029 0.000 0.992 1052 D CA 1.573 55.590 54.000 0.029 0.000 0.833 1052 D CB -0.250 40.571 40.800 0.036 0.000 0.954 1052 D HN 0.437 nan 8.370 nan 0.000 0.455 1053 A N 0.212 123.054 122.820 0.035 0.000 1.877 1053 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 1053 A C 2.407 180.004 177.584 0.022 0.000 1.186 1053 A CA 1.250 53.305 52.037 0.029 0.000 0.620 1053 A CB -0.866 18.155 19.000 0.035 0.000 0.822 1053 A HN 0.147 nan 8.150 nan 0.000 0.443 1054 V N 0.975 120.902 119.914 0.023 0.000 2.453 1054 V HA -0.256 3.864 4.120 -0.000 0.000 0.252 1054 V C 2.739 178.841 176.094 0.013 0.000 1.068 1054 V CA 2.428 64.738 62.300 0.017 0.000 1.070 1054 V CB -0.765 31.068 31.823 0.017 0.000 0.664 1054 V HN 0.823 nan 8.190 nan 0.000 0.461 1055 S N -1.888 113.821 115.700 0.014 0.000 2.497 1055 S HA 0.113 4.583 4.470 -0.000 0.000 0.218 1055 S C 1.705 176.312 174.600 0.011 0.000 1.023 1055 S CA -0.278 57.929 58.200 0.011 0.000 0.913 1055 S CB 0.122 63.328 63.200 0.010 0.000 0.800 1055 S HN 0.458 nan 8.310 nan 0.000 0.505 1056 K N 1.651 122.059 120.400 0.014 0.000 2.276 1056 K HA 0.435 4.755 4.320 -0.000 0.000 0.198 1056 K C 0.422 177.028 176.600 0.011 0.000 1.052 1056 K CA 0.852 57.147 56.287 0.013 0.000 0.984 1056 K CB 0.466 32.976 32.500 0.017 0.000 0.836 1056 K HN 0.391 nan 8.250 nan 0.000 0.490 1057 A N 2.411 125.238 122.820 0.011 0.000 3.307 1057 A HA 0.266 4.586 4.320 -0.000 0.000 0.289 1057 A C -2.211 175.377 177.584 0.006 0.000 1.138 1057 A CA -0.853 51.188 52.037 0.008 0.000 0.860 1057 A CB 0.747 19.751 19.000 0.007 0.000 1.318 1057 A HN -0.152 nan 8.150 nan 0.000 0.551 1058 P HA -0.271 nan 4.420 nan 0.000 0.216 1058 P C 0.979 178.280 177.300 0.001 0.000 1.150 1058 P CA 1.720 64.823 63.100 0.005 0.000 0.843 1058 P CB 0.204 31.907 31.700 0.005 0.000 0.787 1059 Q N -0.192 119.607 119.800 -0.002 0.000 2.297 1059 Q HA -0.108 4.232 4.340 -0.000 0.000 0.208 1059 Q C 2.112 178.104 176.000 -0.013 0.000 0.981 1059 Q CA 0.909 56.708 55.803 -0.007 0.000 0.876 1059 Q CB -1.667 27.067 28.738 -0.008 0.000 0.921 1059 Q HN 0.255 nan 8.270 nan 0.000 0.446 1060 L N -0.358 120.858 121.223 -0.012 0.000 2.313 1060 L HA 0.014 4.354 4.340 -0.000 0.000 0.214 1060 L C 1.648 178.503 176.870 -0.025 0.000 1.119 1060 L CA 0.746 55.573 54.840 -0.021 0.000 0.809 1060 L CB -0.099 41.950 42.059 -0.015 0.000 0.933 1060 L HN 0.073 nan 8.230 nan 0.000 0.449 1061 V N 1.771 121.679 119.914 -0.009 0.000 2.233 1061 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 1061 V C -0.104 175.983 176.094 -0.011 0.000 1.050 1061 V CA 2.439 64.738 62.300 -0.001 0.000 1.010 1061 V CB -2.043 29.788 31.823 0.013 0.000 0.637 1061 V HN 0.418 nan 8.190 nan 0.000 0.444 1062 P HA -0.193 nan 4.420 nan 0.000 0.218 1062 P C 1.393 178.672 177.300 -0.035 0.000 1.148 1062 P CA 1.612 64.704 63.100 -0.013 0.000 0.822 1062 P CB -0.038 31.657 31.700 -0.009 0.000 0.784 1063 K N -0.866 119.502 120.400 -0.052 0.000 2.025 1063 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 1063 K C 2.248 178.767 176.600 -0.135 0.000 1.049 1063 K CA 0.893 57.131 56.287 -0.082 0.000 0.933 1063 K CB -0.707 31.746 32.500 -0.080 0.000 0.714 1063 K HN 0.022 nan 8.250 nan 0.000 0.438 1064 L N 2.009 123.140 121.223 -0.153 0.000 2.012 1064 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 1064 L C 1.770 178.444 176.870 -0.326 0.000 1.073 1064 L CA 1.834 56.499 54.840 -0.293 0.000 0.748 1064 L CB -0.621 41.312 42.059 -0.209 0.000 0.891 1064 L HN 0.184 nan 8.230 nan 0.000 0.431 1065 D N -0.885 119.463 120.400 -0.088 0.000 2.182 1065 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 1065 D C 2.135 178.456 176.300 0.035 0.000 0.986 1065 D CA 0.720 54.755 54.000 0.057 0.000 0.847 1065 D CB 0.166 41.008 40.800 0.069 0.000 0.942 1065 D HN 0.326 nan 8.370 nan 0.000 0.467 1066 E N 0.578 120.754 120.200 -0.040 0.000 2.028 1066 E HA -0.109 4.240 4.350 -0.000 0.000 0.191 1066 E C 2.236 178.807 176.600 -0.049 0.000 0.988 1066 E CA 0.339 56.721 56.400 -0.031 0.000 0.799 1066 E CB -0.445 29.222 29.700 -0.055 0.000 0.755 1066 E HN 0.166 nan 8.360 nan 0.000 0.447 1067 V N 0.251 120.066 119.914 -0.165 0.000 2.407 1067 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 1067 V C 1.953 178.035 176.094 -0.020 0.000 1.055 1067 V CA 1.640 63.802 62.300 -0.230 0.000 1.049 1067 V CB -0.578 30.954 31.823 -0.485 0.000 0.662 1067 V HN 0.333 nan 8.190 nan 0.000 0.455 1068 Y N 0.730 121.133 120.300 0.171 0.000 2.145 1068 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 1068 Y C 2.756 178.815 175.900 0.265 0.000 1.145 1068 Y CA 1.606 59.919 58.100 0.355 0.000 1.148 1068 Y CB -0.351 38.313 38.460 0.341 0.000 0.981 1068 Y HN 0.346 nan 8.280 nan 0.000 0.507 1069 N N 0.381 119.275 118.700 0.324 0.000 2.166 1069 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 1069 N C 1.934 177.563 175.510 0.199 0.000 1.019 1069 N CA 1.223 54.425 53.050 0.254 0.000 0.856 1069 N CB -0.664 37.917 38.487 0.156 0.000 0.993 1069 N HN 0.369 nan 8.380 nan 0.000 0.426 1070 A N 1.288 124.171 122.820 0.105 0.000 1.851 1070 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 1070 A C 2.429 180.002 177.584 -0.018 0.000 1.195 1070 A CA 2.387 54.444 52.037 0.032 0.000 0.622 1070 A CB -1.091 17.902 19.000 -0.010 0.000 0.831 1070 A HN 0.333 nan 8.150 nan 0.000 0.444 1071 A N -1.877 120.896 122.820 -0.080 0.000 1.877 1071 A HA -0.123 4.196 4.320 -0.000 0.000 0.216 1071 A C 2.191 179.649 177.584 -0.210 0.000 1.186 1071 A CA 1.768 53.553 52.037 -0.420 0.000 0.620 1071 A CB -0.908 17.372 19.000 -1.199 0.000 0.822 1071 A HN 0.741 nan 8.150 nan 0.000 0.443 1072 Y N 1.326 121.675 120.300 0.082 0.000 2.165 1072 Y HA -0.221 4.328 4.550 -0.000 0.000 0.286 1072 Y C 2.270 178.295 175.900 0.208 0.000 1.155 1072 Y CA 2.141 60.454 58.100 0.356 0.000 1.164 1072 Y CB -0.165 38.517 38.460 0.370 0.000 0.978 1072 Y HN 0.327 nan 8.280 nan 0.000 0.513 1073 N N 0.133 118.975 118.700 0.237 0.000 2.216 1073 N HA -0.123 4.616 4.740 -0.000 0.000 0.183 1073 N C 1.965 177.505 175.510 0.050 0.000 1.017 1073 N CA 1.181 54.336 53.050 0.175 0.000 0.861 1073 N CB -0.536 38.071 38.487 0.201 0.000 0.986 1073 N HN 0.494 nan 8.380 nan 0.000 0.428 1074 A N 1.180 123.939 122.820 -0.101 0.000 1.877 1074 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 1074 A C 2.365 179.856 177.584 -0.156 0.000 1.186 1074 A CA 1.978 53.863 52.037 -0.253 0.000 0.620 1074 A CB -0.796 17.805 19.000 -0.665 0.000 0.822 1074 A HN 0.310 nan 8.150 nan 0.000 0.443 1075 A N -0.186 122.539 122.820 -0.158 0.000 1.930 1075 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 1075 A C 1.794 179.233 177.584 -0.242 0.000 1.175 1075 A CA 2.054 53.948 52.037 -0.239 0.000 0.627 1075 A CB -0.685 18.111 19.000 -0.339 0.000 0.815 1075 A HN 0.566 nan 8.150 nan 0.000 0.443 1076 D N -0.897 119.349 120.400 -0.257 0.000 2.149 1076 D HA -0.192 4.447 4.640 -0.000 0.000 0.198 1076 D C 1.495 177.639 176.300 -0.259 0.000 0.990 1076 D CA 1.383 55.220 54.000 -0.272 0.000 0.839 1076 D CB -0.241 40.402 40.800 -0.261 0.000 0.948 1076 D HN 0.599 nan 8.370 nan 0.000 0.460 1077 H N -0.843 118.186 119.070 -0.068 0.000 2.529 1077 H HA 0.473 5.029 4.556 -0.000 0.000 0.277 1077 H C 0.173 175.469 175.328 -0.054 0.000 1.004 1077 H CA 0.289 56.311 56.048 -0.044 0.000 1.167 1077 H CB 0.209 29.948 29.762 -0.038 0.000 1.445 1077 H HN 0.118 nan 8.280 nan 0.000 0.554 1078 A N 0.948 123.769 122.820 0.002 0.000 2.282 1078 A HA 0.654 4.973 4.320 -0.000 0.000 0.319 1078 A C 0.296 177.865 177.584 -0.026 0.000 1.121 1078 A CA -0.271 51.754 52.037 -0.020 0.000 0.836 1078 A CB 0.612 19.574 19.000 -0.063 0.000 1.146 1078 A HN 0.294 nan 8.150 nan 0.000 0.494 1079 A N 2.077 124.891 122.820 -0.011 0.000 2.445 1079 A HA 0.496 4.816 4.320 -0.000 0.000 0.242 1079 A C -1.345 176.230 177.584 -0.014 0.000 1.075 1079 A CA -0.870 51.164 52.037 -0.004 0.000 0.777 1079 A CB -0.491 18.512 19.000 0.005 0.000 1.013 1079 A HN 0.593 nan 8.150 nan 0.000 0.493 1080 P HA -0.304 nan 4.420 nan 0.000 0.219 1080 P C 1.106 178.414 177.300 0.014 0.000 1.158 1080 P CA 2.299 65.406 63.100 0.012 0.000 0.895 1080 P CB -0.030 31.687 31.700 0.027 0.000 0.792 1081 E N -1.050 119.160 120.200 0.015 0.000 2.209 1081 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 1081 E C 0.965 177.577 176.600 0.021 0.000 0.993 1081 E CA 1.298 57.712 56.400 0.022 0.000 0.819 1081 E CB -0.755 28.956 29.700 0.018 0.000 0.745 1081 E HN 0.350 nan 8.360 nan 0.000 0.477 1082 D N 0.716 121.115 120.400 -0.002 0.000 2.389 1082 D HA 0.045 4.685 4.640 -0.000 0.000 0.206 1082 D C 1.368 177.633 176.300 -0.059 0.000 1.055 1082 D CA 0.051 54.045 54.000 -0.011 0.000 0.856 1082 D CB 0.116 40.909 40.800 -0.011 0.000 0.957 1082 D HN 0.151 nan 8.370 nan 0.000 0.509 1083 K N 0.634 120.957 120.400 -0.128 0.000 2.015 1083 K HA -0.240 4.080 4.320 -0.000 0.000 0.216 1083 K C 2.076 178.443 176.600 -0.389 0.000 1.052 1083 K CA 1.365 57.435 56.287 -0.362 0.000 0.937 1083 K CB -0.386 31.774 32.500 -0.567 0.000 0.719 1083 K HN 0.118 nan 8.250 nan 0.000 0.446 1084 Y N 2.015 122.135 120.300 -0.300 0.000 2.097 1084 Y HA -0.274 4.275 4.550 -0.000 0.000 0.282 1084 Y C 2.385 178.245 175.900 -0.065 0.000 1.152 1084 Y CA 1.906 59.942 58.100 -0.107 0.000 1.136 1084 Y CB -0.377 38.084 38.460 0.003 0.000 0.975 1084 Y HN 0.177 nan 8.280 nan 0.000 0.498 1085 E N -0.230 119.898 120.200 -0.120 0.000 2.110 1085 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 1085 E C 2.266 178.814 176.600 -0.087 0.000 0.988 1085 E CA 1.029 57.326 56.400 -0.172 0.000 0.804 1085 E CB -0.309 29.362 29.700 -0.049 0.000 0.745 1085 E HN 0.548 nan 8.360 nan 0.000 0.458 1086 A N 0.673 123.473 122.820 -0.034 0.000 1.908 1086 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 1086 A C 1.970 179.627 177.584 0.121 0.000 1.181 1086 A CA 1.374 53.444 52.037 0.055 0.000 0.627 1086 A CB -0.859 18.121 19.000 -0.033 0.000 0.818 1086 A HN 0.487 nan 8.150 nan 0.000 0.445 1087 F N 0.563 120.449 119.950 -0.107 0.000 2.060 1087 F HA -0.136 4.391 4.527 -0.000 0.000 0.295 1087 F C 2.356 178.169 175.800 0.022 0.000 1.120 1087 F CA 1.952 59.949 58.000 -0.005 0.000 1.205 1087 F CB -0.583 38.441 39.000 0.041 0.000 0.986 1087 F HN 0.022 nan 8.300 nan 0.000 0.470 1088 V N 0.676 120.705 119.914 0.192 0.000 2.282 1088 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 1088 V C 2.411 178.587 176.094 0.138 0.000 1.057 1088 V CA 1.980 64.380 62.300 0.166 0.000 1.032 1088 V CB -0.963 30.703 31.823 -0.261 0.000 0.645 1088 V HN 0.474 nan 8.190 nan 0.000 0.447 1089 L N -0.084 121.151 121.223 0.019 0.000 1.989 1089 L HA -0.220 4.119 4.340 -0.000 0.000 0.211 1089 L C 2.326 179.125 176.870 -0.118 0.000 1.071 1089 L CA 2.287 57.094 54.840 -0.056 0.000 0.749 1089 L CB -1.001 41.003 42.059 -0.091 0.000 0.890 1089 L HN 0.437 nan 8.230 nan 0.000 0.431 1090 H N -2.149 116.881 119.070 -0.066 0.000 2.423 1090 H HA -0.116 4.439 4.556 -0.000 0.000 0.297 1090 H C 1.722 176.954 175.328 -0.160 0.000 1.075 1090 H CA 1.972 57.958 56.048 -0.105 0.000 1.342 1090 H CB -0.284 29.409 29.762 -0.115 0.000 1.395 1090 H HN 0.435 nan 8.280 nan 0.000 0.530 1091 F N 0.797 120.602 119.950 -0.241 0.000 2.128 1091 F HA -0.183 4.344 4.527 -0.000 0.000 0.295 1091 F C 2.384 177.972 175.800 -0.353 0.000 1.100 1091 F CA 1.156 58.925 58.000 -0.385 0.000 1.260 1091 F CB -0.273 38.365 39.000 -0.602 0.000 1.009 1091 F HN -0.039 nan 8.300 nan 0.000 0.476 1092 S N 0.235 115.875 115.700 -0.100 0.000 2.365 1092 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 1092 S C 1.868 176.377 174.600 -0.152 0.000 1.039 1092 S CA 1.867 60.033 58.200 -0.057 0.000 1.033 1092 S CB -0.489 62.765 63.200 0.090 0.000 0.887 1092 S HN 0.516 nan 8.310 nan 0.000 0.447 1093 E N 0.987 121.093 120.200 -0.158 0.000 2.046 1093 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 1093 E C 2.470 178.960 176.600 -0.184 0.000 0.982 1093 E CA 0.854 57.165 56.400 -0.148 0.000 0.800 1093 E CB -0.279 29.338 29.700 -0.138 0.000 0.756 1093 E HN 0.490 nan 8.360 nan 0.000 0.449 1094 A N 1.368 124.045 122.820 -0.239 0.000 1.940 1094 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 1094 A C 2.169 179.560 177.584 -0.322 0.000 1.176 1094 A CA 1.134 53.016 52.037 -0.259 0.000 0.631 1094 A CB -0.522 18.306 19.000 -0.286 0.000 0.814 1094 A HN 0.201 nan 8.150 nan 0.000 0.446 1095 L N -0.533 120.413 121.223 -0.460 0.000 2.093 1095 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 1095 L C 2.446 179.187 176.870 -0.216 0.000 1.085 1095 L CA 1.802 56.396 54.840 -0.411 0.000 0.755 1095 L CB -0.490 41.261 42.059 -0.513 0.000 0.904 1095 L HN 0.334 nan 8.230 nan 0.000 0.435 1096 R N -0.765 119.635 120.500 -0.168 0.000 2.096 1096 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 1096 R C 2.274 178.522 176.300 -0.088 0.000 1.127 1096 R CA 1.774 57.816 56.100 -0.096 0.000 0.968 1096 R CB -0.366 29.892 30.300 -0.070 0.000 0.861 1096 R HN 0.387 nan 8.270 nan 0.000 0.440 1097 I N 0.116 120.623 120.570 -0.105 0.000 2.142 1097 I HA -0.283 3.886 4.170 -0.000 0.000 0.240 1097 I C 1.949 178.015 176.117 -0.086 0.000 1.078 1097 I CA 1.057 62.307 61.300 -0.085 0.000 1.343 1097 I CB -0.154 37.793 38.000 -0.087 0.000 1.046 1097 I HN 0.093 nan 8.210 nan 0.000 0.405 1098 I N 1.017 121.518 120.570 -0.115 0.000 2.335 1098 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 1098 I C 2.436 178.506 176.117 -0.079 0.000 1.129 1098 I CA 1.461 62.697 61.300 -0.105 0.000 1.402 1098 I CB -0.588 37.323 38.000 -0.147 0.000 1.069 1098 I HN 0.151 nan 8.210 nan 0.000 0.424 1099 A N -0.578 122.196 122.820 -0.077 0.000 2.167 1099 A HA 0.343 4.663 4.320 -0.000 0.000 0.214 1099 A C 1.936 179.498 177.584 -0.036 0.000 1.151 1099 A CA 0.797 52.804 52.037 -0.049 0.000 0.735 1099 A CB -0.799 18.175 19.000 -0.042 0.000 0.802 1099 A HN 0.615 nan 8.150 nan 0.000 0.467 1100 G N -1.277 107.499 108.800 -0.040 0.000 2.137 1100 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.237 1100 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.237 1100 G C 0.258 175.144 174.900 -0.024 0.000 1.002 1100 G CA 0.354 45.436 45.100 -0.030 0.000 0.702 1100 G HN 0.559 nan 8.290 nan 0.000 0.515 1101 T N 2.482 117.019 114.554 -0.027 0.000 2.737 1101 T HA 0.426 4.776 4.350 -0.000 0.000 0.296 1101 T C 0.040 174.729 174.700 -0.018 0.000 0.922 1101 T CA -0.224 61.865 62.100 -0.019 0.000 1.079 1101 T CB 1.800 70.656 68.868 -0.020 0.000 0.892 1101 T HN 0.220 nan 8.240 nan 0.000 0.514 1102 P HA -0.078 nan 4.420 nan 0.000 0.216 1102 P C 0.191 177.489 177.300 -0.005 0.000 1.153 1102 P CA 0.991 64.086 63.100 -0.009 0.000 0.848 1102 P CB 0.412 32.108 31.700 -0.007 0.000 0.787 1103 E N 0.871 121.071 120.200 -0.000 0.000 1.936 1103 E HA 0.099 4.448 4.350 -0.000 0.000 0.267 1103 E C 0.978 177.584 176.600 0.009 0.000 1.076 1103 E CA -0.162 56.244 56.400 0.010 0.000 0.870 1103 E CB 1.359 31.067 29.700 0.013 0.000 1.093 1103 E HN 0.049 nan 8.360 nan 0.000 0.411 1104 V N 1.823 121.745 119.914 0.013 0.000 3.406 1104 V HA -0.086 4.034 4.120 -0.000 0.000 0.263 1104 V C 1.437 177.545 176.094 0.023 0.000 1.172 1104 V CA 1.262 63.562 62.300 0.000 0.000 1.140 1104 V CB -0.289 31.524 31.823 -0.018 0.000 0.784 1104 V HN 0.538 nan 8.190 nan 0.000 0.467 1105 H N 0.828 119.871 119.070 -0.045 0.000 2.283 1105 H HA 0.710 5.266 4.556 -0.000 0.000 0.320 1105 H C 0.884 176.192 175.328 -0.033 0.000 1.074 1105 H CA 1.363 57.383 56.048 -0.047 0.000 1.476 1105 H CB 0.664 30.399 29.762 -0.045 0.000 1.465 1105 H HN 0.686 nan 8.280 nan 0.000 0.573 1106 A N -0.869 121.933 122.820 -0.030 0.000 2.552 1106 A HA 0.558 4.877 4.320 -0.000 0.000 0.308 1106 A C -1.464 176.122 177.584 0.002 0.000 1.114 1106 A CA -0.048 51.936 52.037 -0.088 0.000 0.610 1106 A CB 0.359 19.231 19.000 -0.214 0.000 1.402 1106 A HN 0.197 nan 8.150 nan 0.000 0.563 1107 V N 0.000 119.909 119.914 -0.009 0.000 2.409 1107 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1107 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1107 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 1107 V HN 0.000 nan 8.190 nan 0.000 0.556