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 3c1b_1_G DATA FIRST_RESID 1016 DATA SEQUENCE TRSSRAGLQF PVGRVHRLLR KGNYAERVGA GAPVYLAAVL EYLTAEILEL DATA SEQUENCE AGNAARDNKK TRIIPRHLQL AVRNDEELNK LLGRVTIAQG GVLPNIQSVL DATA SEQUENCE LPK 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 1016 T HA 0.000 nan 4.350 nan 0.000 0.228 1016 T C 0.000 174.719 174.700 0.031 0.000 1.109 1016 T CA 0.000 62.115 62.100 0.025 0.000 1.349 1016 T CB 0.000 68.883 68.868 0.024 0.000 0.612 1017 R N 0.634 121.158 120.500 0.040 0.000 2.096 1017 R HA -0.030 4.310 4.340 0.000 0.000 0.235 1017 R C 2.430 178.756 176.300 0.043 0.000 1.127 1017 R CA 1.780 57.907 56.100 0.045 0.000 0.968 1017 R CB -0.517 29.820 30.300 0.061 0.000 0.861 1017 R HN 0.679 nan 8.270 nan 0.000 0.440 1018 S N 0.609 116.338 115.700 0.047 0.000 2.356 1018 S HA -0.156 4.314 4.470 0.000 0.000 0.223 1018 S C 2.104 176.729 174.600 0.040 0.000 1.032 1018 S CA 1.743 59.974 58.200 0.052 0.000 1.005 1018 S CB -0.189 63.047 63.200 0.059 0.000 0.867 1018 S HN 0.499 nan 8.310 nan 0.000 0.449 1019 S N 2.150 117.870 115.700 0.033 0.000 2.382 1019 S HA -0.080 4.390 4.470 0.000 0.000 0.228 1019 S C 1.774 176.387 174.600 0.021 0.000 1.027 1019 S CA 0.737 58.953 58.200 0.026 0.000 0.991 1019 S CB -0.397 62.816 63.200 0.021 0.000 0.823 1019 S HN 0.416 nan 8.310 nan 0.000 0.469 1020 R N 1.497 122.011 120.500 0.022 0.000 2.096 1020 R HA 0.111 4.451 4.340 0.000 0.000 0.235 1020 R C 2.534 178.842 176.300 0.015 0.000 1.127 1020 R CA 1.301 57.412 56.100 0.018 0.000 0.968 1020 R CB -0.600 29.713 30.300 0.021 0.000 0.861 1020 R HN 0.584 nan 8.270 nan 0.000 0.440 1021 A N 0.036 122.867 122.820 0.018 0.000 2.169 1021 A HA 0.194 4.514 4.320 0.000 0.000 0.212 1021 A C 1.276 178.863 177.584 0.005 0.000 1.153 1021 A CA 0.721 52.764 52.037 0.009 0.000 0.756 1021 A CB -0.013 18.995 19.000 0.014 0.000 0.813 1021 A HN 0.437 nan 8.150 nan 0.000 0.471 1022 G N -0.810 107.998 108.800 0.014 0.000 2.248 1022 G HA2 -0.179 3.781 3.960 0.000 0.000 0.263 1022 G HA3 -0.179 3.781 3.960 0.000 0.000 0.263 1022 G C -0.197 174.716 174.900 0.023 0.000 1.082 1022 G CA 0.448 45.557 45.100 0.014 0.000 0.863 1022 G HN 0.486 nan 8.290 nan 0.000 0.495 1023 L N -1.221 120.026 121.223 0.041 0.000 2.323 1023 L HA 0.543 4.883 4.340 0.000 0.000 0.265 1023 L C 1.156 178.085 176.870 0.099 0.000 1.012 1023 L CA -1.322 53.559 54.840 0.069 0.000 0.820 1023 L CB 1.549 43.656 42.059 0.079 0.000 1.334 1023 L HN -0.032 nan 8.230 nan 0.000 0.427 1024 Q N 0.487 120.380 119.800 0.155 0.000 2.259 1024 Q HA 0.195 4.535 4.340 0.000 0.000 0.201 1024 Q C -0.033 176.084 176.000 0.194 0.000 0.938 1024 Q CA 0.698 56.597 55.803 0.160 0.000 0.872 1024 Q CB 0.180 29.032 28.738 0.189 0.000 0.971 1024 Q HN 0.345 nan 8.270 nan 0.000 0.494 1025 F N 3.487 123.445 119.950 0.013 0.000 2.518 1025 F HA 0.107 4.634 4.527 0.000 0.000 0.359 1025 F C -1.589 174.222 175.800 0.019 0.000 1.118 1025 F CA -2.319 55.691 58.000 0.016 0.000 1.287 1025 F CB 0.216 39.226 39.000 0.017 0.000 1.132 1025 F HN -0.063 nan 8.300 nan 0.000 0.587 1026 P HA 0.027 nan 4.420 nan 0.000 0.267 1026 P C 0.681 178.040 177.300 0.098 0.000 1.328 1026 P CA 0.249 63.383 63.100 0.057 0.000 0.990 1026 P CB 0.713 32.410 31.700 -0.004 0.000 1.168 1027 V N 4.537 124.511 119.914 0.099 0.000 2.295 1027 V HA -0.207 3.913 4.120 0.000 0.000 0.246 1027 V C 2.799 178.963 176.094 0.117 0.000 1.049 1027 V CA 2.747 65.106 62.300 0.099 0.000 1.024 1027 V CB -1.572 30.300 31.823 0.081 0.000 0.648 1027 V HN 0.573 nan 8.190 nan 0.000 0.447 1028 G N -0.345 108.517 108.800 0.103 0.000 2.476 1028 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 1028 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 1028 G C 1.720 176.687 174.900 0.112 0.000 1.164 1028 G CA 1.195 46.361 45.100 0.110 0.000 0.768 1028 G HN 0.456 nan 8.290 nan 0.000 0.560 1029 R N -0.130 120.420 120.500 0.082 0.000 2.081 1029 R HA -0.028 4.312 4.340 0.000 0.000 0.235 1029 R C 2.659 179.021 176.300 0.103 0.000 1.131 1029 R CA 1.482 57.626 56.100 0.072 0.000 0.960 1029 R CB -0.424 29.901 30.300 0.041 0.000 0.856 1029 R HN 0.249 nan 8.270 nan 0.000 0.436 1030 V N 0.802 120.786 119.914 0.116 0.000 2.332 1030 V HA -0.278 3.842 4.120 0.000 0.000 0.248 1030 V C 2.423 178.608 176.094 0.152 0.000 1.055 1030 V CA 2.158 64.530 62.300 0.119 0.000 1.038 1030 V CB -0.883 31.005 31.823 0.107 0.000 0.651 1030 V HN 0.490 nan 8.190 nan 0.000 0.450 1031 H N 0.612 119.715 119.070 0.056 0.000 2.319 1031 H HA -0.152 4.404 4.556 0.000 0.000 0.299 1031 H C 2.504 177.867 175.328 0.058 0.000 1.092 1031 H CA 2.358 58.437 56.048 0.052 0.000 1.302 1031 H CB -0.190 29.599 29.762 0.044 0.000 1.373 1031 H HN 0.272 nan 8.280 nan 0.000 0.497 1032 R N -0.000 120.610 120.500 0.183 0.000 2.083 1032 R HA -0.107 4.233 4.340 0.000 0.000 0.237 1032 R C 2.690 179.060 176.300 0.117 0.000 1.137 1032 R CA 1.517 57.669 56.100 0.086 0.000 0.951 1032 R CB -0.239 30.091 30.300 0.050 0.000 0.851 1032 R HN 0.305 nan 8.270 nan 0.000 0.434 1033 L N 0.572 121.876 121.223 0.134 0.000 2.046 1033 L HA -0.211 4.129 4.340 0.000 0.000 0.208 1033 L C 2.515 179.528 176.870 0.238 0.000 1.077 1033 L CA 1.119 56.051 54.840 0.153 0.000 0.747 1033 L CB -0.442 41.698 42.059 0.135 0.000 0.896 1033 L HN 0.272 nan 8.230 nan 0.000 0.432 1034 L N -0.562 120.799 121.223 0.230 0.000 2.012 1034 L HA -0.240 4.101 4.340 0.000 0.000 0.210 1034 L C 2.933 180.016 176.870 0.356 0.000 1.073 1034 L CA 1.441 56.456 54.840 0.291 0.000 0.748 1034 L CB -0.465 41.685 42.059 0.151 0.000 0.891 1034 L HN 0.226 nan 8.230 nan 0.000 0.431 1035 R N 0.268 120.911 120.500 0.238 0.000 2.070 1035 R HA -0.169 4.171 4.340 0.000 0.000 0.233 1035 R C 2.087 178.441 176.300 0.090 0.000 1.137 1035 R CA 1.402 57.595 56.100 0.154 0.000 0.945 1035 R CB -0.279 30.078 30.300 0.095 0.000 0.845 1035 R HN 0.323 nan 8.270 nan 0.000 0.430 1036 K N -0.046 120.400 120.400 0.077 0.000 2.555 1036 K HA -0.003 4.317 4.320 0.000 0.000 0.193 1036 K C 1.558 178.140 176.600 -0.030 0.000 1.032 1036 K CA 0.731 57.032 56.287 0.024 0.000 1.004 1036 K CB 0.264 32.782 32.500 0.030 0.000 0.804 1036 K HN 0.283 nan 8.250 nan 0.000 0.496 1037 G N 0.794 109.563 108.800 -0.052 0.000 3.042 1037 G HA2 -0.080 3.880 3.960 0.000 0.000 0.212 1037 G HA3 -0.080 3.880 3.960 0.000 0.000 0.212 1037 G C -0.227 174.249 174.900 -0.707 0.000 1.166 1037 G CA -0.401 44.455 45.100 -0.407 0.000 0.767 1037 G HN 0.320 nan 8.290 nan 0.000 0.546 1038 N N -1.330 117.172 118.700 -0.331 0.000 2.738 1038 N HA -0.224 4.516 4.740 0.000 0.000 0.249 1038 N C 0.375 175.718 175.510 -0.279 0.000 1.047 1038 N CA 0.557 53.465 53.050 -0.238 0.000 0.707 1038 N CB -1.484 36.883 38.487 -0.200 0.000 0.937 1038 N HN 0.572 nan 8.380 nan 0.000 0.545 1039 Y N -0.952 119.359 120.300 0.018 0.000 2.397 1039 Y HA 0.413 4.963 4.550 0.000 0.000 0.292 1039 Y C 1.413 177.320 175.900 0.011 0.000 1.115 1039 Y CA 0.734 58.843 58.100 0.014 0.000 1.208 1039 Y CB 0.523 38.992 38.460 0.016 0.000 1.046 1039 Y HN 0.370 nan 8.280 nan 0.000 0.552 1040 A N -0.664 122.244 122.820 0.147 0.000 2.601 1040 A HA 0.269 4.590 4.320 0.000 0.000 0.291 1040 A C 0.526 178.147 177.584 0.062 0.000 1.075 1040 A CA -0.436 51.654 52.037 0.088 0.000 0.671 1040 A CB 0.667 19.719 19.000 0.088 0.000 1.277 1040 A HN 0.127 nan 8.150 nan 0.000 0.417 1041 E N 0.032 120.257 120.200 0.042 0.000 2.058 1041 E HA -0.143 4.207 4.350 0.000 0.000 0.194 1041 E C 0.320 176.946 176.600 0.043 0.000 0.997 1041 E CA 1.256 57.676 56.400 0.033 0.000 0.801 1041 E CB 0.048 29.762 29.700 0.024 0.000 0.746 1041 E HN 0.545 nan 8.360 nan 0.000 0.450 1042 R N -0.689 119.841 120.500 0.051 0.000 2.808 1042 R HA 0.519 4.859 4.340 0.000 0.000 0.272 1042 R C -1.420 174.927 176.300 0.078 0.000 0.995 1042 R CA -0.853 55.285 56.100 0.063 0.000 0.917 1042 R CB 2.554 32.883 30.300 0.048 0.000 1.217 1042 R HN -0.133 nan 8.270 nan 0.000 0.471 1043 V N 1.180 121.162 119.914 0.114 0.000 2.444 1043 V HA 0.427 4.547 4.120 0.000 0.000 0.294 1043 V C 0.595 176.749 176.094 0.099 0.000 1.022 1043 V CA -0.828 61.539 62.300 0.113 0.000 0.850 1043 V CB 1.645 33.582 31.823 0.191 0.000 0.992 1043 V HN 0.963 nan 8.190 nan 0.000 0.426 1044 G N 2.695 111.505 108.800 0.018 0.000 2.636 1044 G HA2 0.408 4.368 3.960 0.000 0.000 0.246 1044 G HA3 0.408 4.368 3.960 0.000 0.000 0.246 1044 G C 1.076 175.946 174.900 -0.050 0.000 1.216 1044 G CA 0.222 45.325 45.100 0.005 0.000 0.854 1044 G HN 1.042 nan 8.290 nan 0.000 0.572 1045 A N 0.463 123.282 122.820 -0.001 0.000 1.969 1045 A HA 0.097 4.417 4.320 0.000 0.000 0.218 1045 A C 2.500 180.042 177.584 -0.070 0.000 1.169 1045 A CA 2.108 54.138 52.037 -0.012 0.000 0.635 1045 A CB -0.624 18.407 19.000 0.051 0.000 0.810 1045 A HN 1.004 nan 8.150 nan 0.000 0.445 1046 G N -0.906 107.869 108.800 -0.041 0.000 2.511 1046 G HA2 0.167 4.128 3.960 0.000 0.000 0.217 1046 G HA3 0.167 4.128 3.960 0.000 0.000 0.217 1046 G C 1.615 176.503 174.900 -0.021 0.000 1.133 1046 G CA 1.086 46.178 45.100 -0.013 0.000 0.792 1046 G HN 0.692 nan 8.290 nan 0.000 0.539 1047 A N 2.137 124.905 122.820 -0.087 0.000 1.873 1047 A HA -0.037 4.283 4.320 0.000 0.000 0.218 1047 A C 1.024 178.564 177.584 -0.074 0.000 1.193 1047 A CA 2.046 54.025 52.037 -0.096 0.000 0.629 1047 A CB -1.210 17.712 19.000 -0.130 0.000 0.826 1047 A HN 0.407 nan 8.150 nan 0.000 0.447 1048 P HA -0.080 nan 4.420 nan 0.000 0.218 1048 P C 1.603 178.903 177.300 -0.000 0.000 1.149 1048 P CA 1.460 64.503 63.100 -0.095 0.000 0.817 1048 P CB -0.211 31.369 31.700 -0.200 0.000 0.785 1049 V N -0.536 119.382 119.914 0.005 0.000 2.270 1049 V HA -0.249 3.871 4.120 0.000 0.000 0.245 1049 V C 2.661 178.792 176.094 0.061 0.000 1.043 1049 V CA 1.794 64.116 62.300 0.036 0.000 1.014 1049 V CB -1.588 30.253 31.823 0.030 0.000 0.645 1049 V HN -0.022 nan 8.190 nan 0.000 0.447 1050 Y N -0.013 120.260 120.300 -0.046 0.000 2.165 1050 Y HA -0.279 4.272 4.550 0.000 0.000 0.286 1050 Y C 2.351 178.222 175.900 -0.047 0.000 1.155 1050 Y CA 1.927 59.999 58.100 -0.047 0.000 1.164 1050 Y CB -0.026 38.402 38.460 -0.053 0.000 0.978 1050 Y HN 0.234 nan 8.280 nan 0.000 0.513 1051 L N 0.371 121.720 121.223 0.210 0.000 2.056 1051 L HA -0.066 4.274 4.340 0.000 0.000 0.207 1051 L C 2.398 179.303 176.870 0.059 0.000 1.078 1051 L CA 2.064 56.975 54.840 0.119 0.000 0.749 1051 L CB -1.336 40.748 42.059 0.042 0.000 0.901 1051 L HN 0.218 nan 8.230 nan 0.000 0.433 1052 A N -0.346 122.511 122.820 0.060 0.000 1.902 1052 A HA -0.114 4.206 4.320 0.000 0.000 0.217 1052 A C 2.451 180.011 177.584 -0.040 0.000 1.181 1052 A CA 1.885 53.966 52.037 0.073 0.000 0.623 1052 A CB -1.161 17.914 19.000 0.125 0.000 0.818 1052 A HN 0.584 nan 8.150 nan 0.000 0.443 1053 A N -0.711 122.077 122.820 -0.053 0.000 1.930 1053 A HA 0.034 4.354 4.320 0.000 0.000 0.217 1053 A C 2.216 179.722 177.584 -0.130 0.000 1.175 1053 A CA 1.683 53.652 52.037 -0.115 0.000 0.627 1053 A CB -0.827 18.076 19.000 -0.161 0.000 0.815 1053 A HN 0.372 nan 8.150 nan 0.000 0.443 1054 V N 0.152 120.013 119.914 -0.088 0.000 2.358 1054 V HA -0.236 3.884 4.120 0.000 0.000 0.246 1054 V C 2.537 178.593 176.094 -0.063 0.000 1.047 1054 V CA 1.890 64.178 62.300 -0.020 0.000 1.035 1054 V CB -0.700 31.156 31.823 0.055 0.000 0.658 1054 V HN 0.572 nan 8.190 nan 0.000 0.452 1055 L N -0.294 120.829 121.223 -0.165 0.000 2.093 1055 L HA -0.183 4.157 4.340 0.000 0.000 0.208 1055 L C 2.541 178.975 176.870 -0.726 0.000 1.085 1055 L CA 1.809 56.467 54.840 -0.303 0.000 0.755 1055 L CB -0.525 41.426 42.059 -0.180 0.000 0.904 1055 L HN 0.413 nan 8.230 nan 0.000 0.435 1056 E N -0.255 119.388 120.200 -0.929 0.000 2.047 1056 E HA -0.274 4.076 4.350 0.000 0.000 0.191 1056 E C 2.211 178.576 176.600 -0.392 0.000 0.987 1056 E CA 1.243 57.038 56.400 -1.009 0.000 0.799 1056 E CB -0.162 29.206 29.700 -0.554 0.000 0.752 1056 E HN 0.431 nan 8.360 nan 0.000 0.449 1057 Y N 1.255 121.375 120.300 -0.300 0.000 2.128 1057 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 1057 Y C 1.891 177.707 175.900 -0.140 0.000 1.154 1057 Y CA 1.667 59.662 58.100 -0.175 0.000 1.149 1057 Y CB -0.398 37.975 38.460 -0.145 0.000 0.976 1057 Y HN 0.030 nan 8.280 nan 0.000 0.505 1058 L N -0.598 120.377 121.223 -0.413 0.000 2.131 1058 L HA -0.233 4.107 4.340 0.000 0.000 0.210 1058 L C 2.302 178.984 176.870 -0.313 0.000 1.092 1058 L CA 1.813 56.403 54.840 -0.417 0.000 0.759 1058 L CB -0.777 41.185 42.059 -0.162 0.000 0.903 1058 L HN 0.270 nan 8.230 nan 0.000 0.435 1059 T N -0.359 114.042 114.554 -0.254 0.000 2.777 1059 T HA -0.112 4.238 4.350 0.000 0.000 0.266 1059 T C 2.015 176.643 174.700 -0.121 0.000 1.040 1059 T CA 1.185 63.210 62.100 -0.125 0.000 1.141 1059 T CB -0.154 68.697 68.868 -0.028 0.000 0.868 1059 T HN 0.441 nan 8.240 nan 0.000 0.444 1060 A N 1.454 124.170 122.820 -0.173 0.000 1.902 1060 A HA -0.124 4.197 4.320 0.000 0.000 0.217 1060 A C 2.191 179.676 177.584 -0.166 0.000 1.181 1060 A CA 1.988 53.949 52.037 -0.126 0.000 0.623 1060 A CB -0.600 18.339 19.000 -0.101 0.000 0.818 1060 A HN 0.469 nan 8.150 nan 0.000 0.443 1061 E N 0.386 120.400 120.200 -0.311 0.000 2.058 1061 E HA -0.161 4.189 4.350 0.000 0.000 0.194 1061 E C 1.746 178.254 176.600 -0.153 0.000 0.997 1061 E CA 1.704 57.936 56.400 -0.280 0.000 0.801 1061 E CB -0.353 29.070 29.700 -0.461 0.000 0.746 1061 E HN 0.632 nan 8.360 nan 0.000 0.450 1062 I N 0.099 120.588 120.570 -0.135 0.000 2.252 1062 I HA -0.239 3.931 4.170 0.000 0.000 0.245 1062 I C 2.310 178.404 176.117 -0.040 0.000 1.102 1062 I CA 0.814 62.072 61.300 -0.070 0.000 1.385 1062 I CB -0.281 37.688 38.000 -0.052 0.000 1.064 1062 I HN 0.170 nan 8.210 nan 0.000 0.414 1063 L N 0.440 121.642 121.223 -0.036 0.000 2.083 1063 L HA -0.225 4.115 4.340 0.000 0.000 0.209 1063 L C 2.613 179.472 176.870 -0.018 0.000 1.083 1063 L CA 1.246 56.079 54.840 -0.012 0.000 0.752 1063 L CB -0.579 41.480 42.059 -0.000 0.000 0.899 1063 L HN 0.252 nan 8.230 nan 0.000 0.433 1064 E N 1.092 121.270 120.200 -0.035 0.000 2.023 1064 E HA -0.226 4.124 4.350 0.000 0.000 0.196 1064 E C 2.117 178.700 176.600 -0.029 0.000 1.003 1064 E CA 1.718 58.099 56.400 -0.031 0.000 0.809 1064 E CB -0.389 29.287 29.700 -0.041 0.000 0.755 1064 E HN 0.386 nan 8.360 nan 0.000 0.449 1065 L N -0.174 121.030 121.223 -0.032 0.000 2.141 1065 L HA -0.027 4.313 4.340 0.000 0.000 0.209 1065 L C 2.526 179.384 176.870 -0.021 0.000 1.094 1065 L CA 0.962 55.786 54.840 -0.026 0.000 0.763 1065 L CB -0.520 41.523 42.059 -0.025 0.000 0.908 1065 L HN 0.231 nan 8.230 nan 0.000 0.437 1066 A N 0.317 123.132 122.820 -0.009 0.000 1.929 1066 A HA -0.045 4.275 4.320 0.000 0.000 0.216 1066 A C 2.407 179.983 177.584 -0.014 0.000 1.176 1066 A CA 1.450 53.497 52.037 0.016 0.000 0.628 1066 A CB -1.055 17.971 19.000 0.043 0.000 0.816 1066 A HN 0.410 nan 8.150 nan 0.000 0.444 1067 G N 0.239 109.027 108.800 -0.021 0.000 2.418 1067 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 1067 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 1067 G C 1.369 176.222 174.900 -0.077 0.000 1.158 1067 G CA 1.004 46.081 45.100 -0.039 0.000 0.771 1067 G HN 0.520 nan 8.290 nan 0.000 0.545 1068 N N 1.391 120.054 118.700 -0.062 0.000 2.166 1068 N HA -0.089 4.651 4.740 0.000 0.000 0.186 1068 N C 2.430 177.878 175.510 -0.104 0.000 1.019 1068 N CA 1.266 54.276 53.050 -0.067 0.000 0.856 1068 N CB -0.494 37.967 38.487 -0.044 0.000 0.993 1068 N HN 0.323 nan 8.380 nan 0.000 0.426 1069 A N 0.820 123.566 122.820 -0.122 0.000 1.933 1069 A HA 0.066 4.386 4.320 0.000 0.000 0.218 1069 A C 2.353 179.703 177.584 -0.390 0.000 1.175 1069 A CA 1.761 53.696 52.037 -0.170 0.000 0.628 1069 A CB -0.636 18.309 19.000 -0.090 0.000 0.814 1069 A HN 0.319 nan 8.150 nan 0.000 0.444 1070 A N 0.194 122.688 122.820 -0.544 0.000 1.897 1070 A HA -0.095 4.225 4.320 0.000 0.000 0.215 1070 A C 2.202 179.609 177.584 -0.295 0.000 1.181 1070 A CA 1.741 53.338 52.037 -0.734 0.000 0.620 1070 A CB -0.466 18.285 19.000 -0.415 0.000 0.821 1070 A HN 0.618 nan 8.150 nan 0.000 0.443 1071 R N 0.173 120.567 120.500 -0.177 0.000 2.070 1071 R HA -0.159 4.181 4.340 0.000 0.000 0.233 1071 R C 1.130 177.377 176.300 -0.088 0.000 1.137 1071 R CA 2.006 58.047 56.100 -0.098 0.000 0.945 1071 R CB -0.611 29.648 30.300 -0.067 0.000 0.845 1071 R HN 0.338 nan 8.270 nan 0.000 0.430 1072 D N -0.150 120.194 120.400 -0.093 0.000 2.393 1072 D HA -0.153 4.487 4.640 0.000 0.000 0.220 1072 D C 0.586 176.849 176.300 -0.060 0.000 0.974 1072 D CA 1.069 55.030 54.000 -0.065 0.000 0.931 1072 D CB -0.226 40.538 40.800 -0.059 0.000 0.889 1072 D HN 0.376 nan 8.370 nan 0.000 0.512 1073 N N 0.282 118.929 118.700 -0.088 0.000 2.200 1073 N HA -0.044 4.696 4.740 0.000 0.000 0.224 1073 N C -0.680 174.815 175.510 -0.024 0.000 1.179 1073 N CA -0.192 52.829 53.050 -0.047 0.000 0.877 1073 N CB 0.166 38.628 38.487 -0.041 0.000 1.072 1073 N HN -0.285 nan 8.380 nan 0.000 0.519 1074 K N 0.372 120.751 120.400 -0.035 0.000 3.244 1074 K HA -0.182 4.138 4.320 0.000 0.000 0.270 1074 K C -1.130 175.469 176.600 -0.001 0.000 1.016 1074 K CA 0.744 57.021 56.287 -0.016 0.000 0.754 1074 K CB -1.640 30.858 32.500 -0.004 0.000 1.326 1074 K HN 0.510 nan 8.250 nan 0.000 0.465 1075 K N -0.984 119.409 120.400 -0.012 0.000 2.523 1075 K HA 0.254 4.574 4.320 0.000 0.000 0.257 1075 K C 1.006 177.611 176.600 0.009 0.000 0.932 1075 K CA -0.187 56.115 56.287 0.025 0.000 0.812 1075 K CB 1.528 34.088 32.500 0.101 0.000 1.326 1075 K HN 0.146 nan 8.250 nan 0.000 0.433 1076 T N -1.869 112.701 114.554 0.027 0.000 3.044 1076 T HA 0.089 4.439 4.350 0.000 0.000 0.250 1076 T C 0.633 175.357 174.700 0.040 0.000 1.081 1076 T CA 0.066 62.177 62.100 0.019 0.000 1.040 1076 T CB 0.201 69.077 68.868 0.014 0.000 0.962 1076 T HN 0.395 nan 8.240 nan 0.000 0.506 1077 R N 1.163 121.706 120.500 0.072 0.000 2.295 1077 R HA 0.545 4.885 4.340 0.000 0.000 0.324 1077 R C -0.822 175.577 176.300 0.165 0.000 0.968 1077 R CA -0.841 55.309 56.100 0.084 0.000 0.837 1077 R CB 0.579 30.911 30.300 0.055 0.000 1.133 1077 R HN 0.312 nan 8.270 nan 0.000 0.450 1078 I N 7.323 127.987 120.570 0.157 0.000 2.517 1078 I HA 0.078 4.249 4.170 0.000 0.000 0.285 1078 I C 0.697 176.861 176.117 0.078 0.000 1.106 1078 I CA 0.157 61.606 61.300 0.248 0.000 1.402 1078 I CB 0.355 38.440 38.000 0.140 0.000 1.399 1078 I HN 0.546 nan 8.210 nan 0.000 0.535 1079 I N 4.508 125.009 120.570 -0.114 0.000 3.023 1079 I HA 0.491 4.661 4.170 0.000 0.000 0.312 1079 I C -2.189 173.813 176.117 -0.191 0.000 1.056 1079 I CA -2.449 58.725 61.300 -0.211 0.000 1.033 1079 I CB 1.204 39.015 38.000 -0.315 0.000 1.233 1079 I HN 0.206 nan 8.210 nan 0.000 0.462 1080 P HA -0.206 nan 4.420 nan 0.000 0.216 1080 P C 1.463 178.717 177.300 -0.076 0.000 1.154 1080 P CA 1.283 64.340 63.100 -0.071 0.000 0.865 1080 P CB -0.106 31.561 31.700 -0.055 0.000 0.789 1081 R N -0.147 120.267 120.500 -0.143 0.000 2.113 1081 R HA -0.202 4.138 4.340 0.000 0.000 0.244 1081 R C 2.135 178.434 176.300 -0.001 0.000 1.142 1081 R CA 2.118 58.157 56.100 -0.101 0.000 0.953 1081 R CB -1.636 28.563 30.300 -0.169 0.000 0.860 1081 R HN 0.434 nan 8.270 nan 0.000 0.438 1082 H N -0.531 118.537 119.070 -0.002 0.000 2.421 1082 H HA -0.046 4.510 4.556 0.000 0.000 0.298 1082 H C 2.151 177.476 175.328 -0.005 0.000 1.087 1082 H CA 1.081 57.127 56.048 -0.003 0.000 1.330 1082 H CB 0.063 29.823 29.762 -0.003 0.000 1.388 1082 H HN 0.125 nan 8.280 nan 0.000 0.526 1083 L N 0.295 121.575 121.223 0.095 0.000 2.056 1083 L HA -0.187 4.153 4.340 0.000 0.000 0.207 1083 L C 2.720 179.611 176.870 0.035 0.000 1.078 1083 L CA 1.072 55.943 54.840 0.050 0.000 0.749 1083 L CB -0.271 41.803 42.059 0.026 0.000 0.901 1083 L HN 0.242 nan 8.230 nan 0.000 0.433 1084 Q N 0.736 120.553 119.800 0.028 0.000 2.020 1084 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 1084 Q C 2.183 178.199 176.000 0.027 0.000 0.982 1084 Q CA 1.843 57.658 55.803 0.020 0.000 0.838 1084 Q CB -0.393 28.352 28.738 0.012 0.000 0.899 1084 Q HN 0.419 nan 8.270 nan 0.000 0.423 1085 L N -0.075 121.174 121.223 0.043 0.000 2.042 1085 L HA -0.214 4.127 4.340 0.000 0.000 0.210 1085 L C 2.477 179.362 176.870 0.026 0.000 1.076 1085 L CA 1.226 56.090 54.840 0.039 0.000 0.749 1085 L CB -0.821 41.274 42.059 0.060 0.000 0.893 1085 L HN 0.380 nan 8.230 nan 0.000 0.432 1086 A N -0.642 122.195 122.820 0.028 0.000 1.930 1086 A HA -0.105 4.215 4.320 0.000 0.000 0.217 1086 A C 2.328 179.914 177.584 0.004 0.000 1.175 1086 A CA 1.526 53.569 52.037 0.011 0.000 0.627 1086 A CB -0.638 18.368 19.000 0.010 0.000 0.815 1086 A HN 0.189 nan 8.150 nan 0.000 0.443 1087 V N 0.603 120.521 119.914 0.007 0.000 2.323 1087 V HA -0.183 3.937 4.120 0.000 0.000 0.244 1087 V C 2.588 178.684 176.094 0.003 0.000 1.041 1087 V CA 1.891 64.192 62.300 0.001 0.000 1.025 1087 V CB -0.711 31.114 31.823 0.003 0.000 0.656 1087 V HN 0.518 nan 8.190 nan 0.000 0.451 1088 R N 0.464 120.968 120.500 0.007 0.000 2.189 1088 R HA 0.001 4.341 4.340 0.000 0.000 0.218 1088 R C 1.526 177.829 176.300 0.005 0.000 1.074 1088 R CA 0.724 56.828 56.100 0.006 0.000 0.991 1088 R CB -0.683 29.622 30.300 0.008 0.000 0.883 1088 R HN 0.498 nan 8.270 nan 0.000 0.457 1089 N N 1.224 119.927 118.700 0.005 0.000 2.412 1089 N HA -0.053 4.687 4.740 0.000 0.000 0.184 1089 N C -0.537 174.974 175.510 0.002 0.000 1.101 1089 N CA 0.416 53.468 53.050 0.004 0.000 0.881 1089 N CB 0.204 38.693 38.487 0.003 0.000 0.969 1089 N HN 0.225 nan 8.380 nan 0.000 0.459 1090 D N 0.400 120.801 120.400 0.001 0.000 2.349 1090 D HA 0.070 4.710 4.640 0.000 0.000 0.232 1090 D C 1.047 177.348 176.300 0.002 0.000 1.071 1090 D CA -0.381 53.619 54.000 -0.000 0.000 0.832 1090 D CB 1.544 42.341 40.800 -0.005 0.000 1.086 1090 D HN -0.040 nan 8.370 nan 0.000 0.504 1091 E N 2.777 122.979 120.200 0.004 0.000 2.049 1091 E HA -0.286 4.065 4.350 0.000 0.000 0.198 1091 E C 0.915 177.519 176.600 0.006 0.000 1.007 1091 E CA 1.501 57.905 56.400 0.005 0.000 0.809 1091 E CB 0.289 29.993 29.700 0.006 0.000 0.749 1091 E HN 0.653 nan 8.360 nan 0.000 0.450 1092 E N 0.156 120.361 120.200 0.008 0.000 2.047 1092 E HA -0.147 4.203 4.350 0.000 0.000 0.191 1092 E C 2.382 178.986 176.600 0.007 0.000 0.987 1092 E CA 0.859 57.266 56.400 0.011 0.000 0.799 1092 E CB -0.048 29.663 29.700 0.019 0.000 0.752 1092 E HN 0.321 nan 8.360 nan 0.000 0.449 1093 L N 1.158 122.381 121.223 0.001 0.000 2.046 1093 L HA -0.196 4.144 4.340 0.000 0.000 0.208 1093 L C 2.411 179.281 176.870 -0.001 0.000 1.077 1093 L CA 1.021 55.858 54.840 -0.005 0.000 0.747 1093 L CB -0.436 41.614 42.059 -0.015 0.000 0.896 1093 L HN 0.171 nan 8.230 nan 0.000 0.432 1094 N N 0.244 118.945 118.700 0.001 0.000 2.104 1094 N HA -0.233 4.507 4.740 0.000 0.000 0.190 1094 N C 1.892 177.405 175.510 0.005 0.000 1.024 1094 N CA 1.332 54.385 53.050 0.003 0.000 0.853 1094 N CB 0.008 38.497 38.487 0.004 0.000 1.008 1094 N HN 0.020 nan 8.380 nan 0.000 0.424 1095 K N 0.404 120.807 120.400 0.006 0.000 2.001 1095 K HA -0.101 4.219 4.320 0.000 0.000 0.208 1095 K C 1.967 178.572 176.600 0.008 0.000 1.048 1095 K CA 0.817 57.108 56.287 0.007 0.000 0.932 1095 K CB -0.772 31.733 32.500 0.008 0.000 0.715 1095 K HN 0.301 nan 8.250 nan 0.000 0.437 1096 L N 1.305 122.533 121.223 0.008 0.000 2.042 1096 L HA -0.126 4.214 4.340 0.000 0.000 0.210 1096 L C 1.606 178.481 176.870 0.008 0.000 1.076 1096 L CA 1.683 56.528 54.840 0.009 0.000 0.749 1096 L CB -0.263 41.800 42.059 0.008 0.000 0.893 1096 L HN 0.136 nan 8.230 nan 0.000 0.432 1097 L N -0.410 120.816 121.223 0.006 0.000 2.783 1097 L HA 0.237 4.577 4.340 0.000 0.000 0.236 1097 L C 1.983 178.857 176.870 0.006 0.000 1.225 1097 L CA 0.265 55.109 54.840 0.006 0.000 1.026 1097 L CB -0.774 41.288 42.059 0.004 0.000 1.314 1097 L HN 0.328 nan 8.230 nan 0.000 0.489 1098 G N 0.398 109.202 108.800 0.007 0.000 2.479 1098 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 1098 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 1098 G C 1.496 176.400 174.900 0.007 0.000 1.115 1098 G CA 0.305 45.409 45.100 0.007 0.000 0.757 1098 G HN 0.388 nan 8.290 nan 0.000 0.560 1099 R N -0.508 119.996 120.500 0.008 0.000 2.613 1099 R HA 0.320 4.660 4.340 0.000 0.000 0.361 1099 R C -0.773 175.533 176.300 0.008 0.000 1.072 1099 R CA -0.200 55.905 56.100 0.008 0.000 1.089 1099 R CB 1.190 31.495 30.300 0.009 0.000 1.343 1099 R HN 0.155 nan 8.270 nan 0.000 0.571 1100 V N 0.859 120.778 119.914 0.008 0.000 2.547 1100 V HA 0.309 4.430 4.120 0.000 0.000 0.299 1100 V C 0.183 176.281 176.094 0.007 0.000 1.040 1100 V CA -0.394 61.910 62.300 0.008 0.000 0.913 1100 V CB 2.169 33.997 31.823 0.009 0.000 0.992 1100 V HN 0.066 nan 8.190 nan 0.000 0.449 1101 T N 5.617 120.174 114.554 0.006 0.000 2.772 1101 T HA 0.548 4.898 4.350 0.000 0.000 0.288 1101 T C -0.193 174.509 174.700 0.004 0.000 0.994 1101 T CA -0.099 62.004 62.100 0.004 0.000 0.951 1101 T CB 0.557 69.427 68.868 0.004 0.000 0.933 1101 T HN 0.366 nan 8.240 nan 0.000 0.447 1102 I N 3.315 123.886 120.570 0.002 0.000 2.322 1102 I HA 0.358 4.528 4.170 0.000 0.000 0.292 1102 I C 1.050 177.165 176.117 -0.003 0.000 1.060 1102 I CA -0.766 60.534 61.300 0.001 0.000 1.309 1102 I CB 0.721 38.722 38.000 0.001 0.000 1.415 1102 I HN 0.653 nan 8.210 nan 0.000 0.492 1103 A N 6.373 129.191 122.820 -0.004 0.000 2.540 1103 A HA 0.053 4.373 4.320 0.000 0.000 0.239 1103 A C 0.910 178.485 177.584 -0.014 0.000 1.061 1103 A CA 0.047 52.080 52.037 -0.007 0.000 0.758 1103 A CB 0.152 19.148 19.000 -0.006 0.000 0.991 1103 A HN 0.826 nan 8.150 nan 0.000 0.502 1104 Q N 0.017 119.808 119.800 -0.015 0.000 2.481 1104 Q HA -0.208 4.132 4.340 0.000 0.000 0.272 1104 Q C 1.004 176.988 176.000 -0.027 0.000 1.157 1104 Q CA 1.304 57.094 55.803 -0.022 0.000 0.935 1104 Q CB -2.033 26.687 28.738 -0.029 0.000 1.338 1104 Q HN 1.239 nan 8.270 nan 0.000 0.494 1105 G N -0.962 107.827 108.800 -0.018 0.000 2.719 1105 G HA2 0.364 4.324 3.960 0.000 0.000 0.211 1105 G HA3 0.364 4.324 3.960 0.000 0.000 0.211 1105 G C 0.878 175.773 174.900 -0.008 0.000 1.140 1105 G CA 1.002 46.094 45.100 -0.015 0.000 0.790 1105 G HN 0.920 nan 8.290 nan 0.000 0.529 1106 G N -0.852 107.944 108.800 -0.007 0.000 2.645 1106 G HA2 0.104 4.064 3.960 0.000 0.000 0.246 1106 G HA3 0.104 4.064 3.960 0.000 0.000 0.246 1106 G C 0.090 174.991 174.900 0.002 0.000 1.322 1106 G CA 0.685 45.783 45.100 -0.003 0.000 0.898 1106 G HN 1.533 nan 8.290 nan 0.000 0.573 1107 V N -2.747 117.170 119.914 0.004 0.000 3.155 1107 V HA 0.850 4.970 4.120 0.000 0.000 0.313 1107 V C 0.709 176.808 176.094 0.008 0.000 1.162 1107 V CA -1.323 60.981 62.300 0.006 0.000 1.048 1107 V CB 1.707 33.532 31.823 0.004 0.000 1.092 1107 V HN 1.068 nan 8.190 nan 0.000 0.447 1108 L N 1.589 122.817 121.223 0.009 0.000 2.380 1108 L HA 0.430 4.771 4.340 0.000 0.000 0.273 1108 L C -2.135 174.740 176.870 0.008 0.000 1.138 1108 L CA -1.341 53.504 54.840 0.010 0.000 0.832 1108 L CB 0.742 42.806 42.059 0.009 0.000 1.124 1108 L HN 0.524 nan 8.230 nan 0.000 0.454 1109 P HA 0.108 nan 4.420 nan 0.000 0.266 1109 P C -1.031 176.272 177.300 0.006 0.000 1.215 1109 P CA 0.221 63.325 63.100 0.007 0.000 0.763 1109 P CB 0.354 32.059 31.700 0.008 0.000 0.806 1110 N N 3.195 121.898 118.700 0.005 0.000 2.648 1110 N HA 0.343 5.083 4.740 0.000 0.000 0.272 1110 N C -1.837 173.675 175.510 0.003 0.000 1.118 1110 N CA -0.354 52.699 53.050 0.004 0.000 0.973 1110 N CB 0.857 39.347 38.487 0.004 0.000 1.565 1110 N HN 0.112 nan 8.380 nan 0.000 0.542 1111 I N 2.388 122.960 120.570 0.003 0.000 2.418 1111 I HA 0.298 4.468 4.170 0.000 0.000 0.287 1111 I C -0.132 175.987 176.117 0.002 0.000 1.008 1111 I CA -0.972 60.330 61.300 0.003 0.000 1.104 1111 I CB 1.785 39.787 38.000 0.003 0.000 1.264 1111 I HN 0.298 nan 8.210 nan 0.000 0.438 1112 Q N 3.754 123.556 119.800 0.002 0.000 2.269 1112 Q HA -0.027 4.313 4.340 0.000 0.000 0.300 1112 Q C 1.501 177.502 176.000 0.002 0.000 1.070 1112 Q CA 0.294 56.099 55.803 0.002 0.000 0.957 1112 Q CB 0.731 29.470 28.738 0.002 0.000 1.131 1112 Q HN 0.926 nan 8.270 nan 0.000 0.377 1113 S N 1.801 117.502 115.700 0.002 0.000 2.380 1113 S HA -0.204 4.266 4.470 0.000 0.000 0.229 1113 S C 1.687 176.288 174.600 0.002 0.000 1.043 1113 S CA 1.537 59.737 58.200 0.002 0.000 1.038 1113 S CB -0.478 62.723 63.200 0.002 0.000 0.872 1113 S HN 0.485 nan 8.310 nan 0.000 0.456 1114 V N 1.248 121.163 119.914 0.001 0.000 2.828 1114 V HA 0.010 4.130 4.120 0.000 0.000 0.260 1114 V C 1.914 178.008 176.094 0.001 0.000 1.101 1114 V CA 1.594 63.895 62.300 0.001 0.000 1.123 1114 V CB -0.633 31.191 31.823 0.001 0.000 0.704 1114 V HN 0.628 nan 8.190 nan 0.000 0.493 1115 L N -0.786 120.438 121.223 0.001 0.000 2.567 1115 L HA 0.222 4.562 4.340 0.000 0.000 0.225 1115 L C 0.803 177.674 176.870 0.001 0.000 1.119 1115 L CA -0.065 54.776 54.840 0.001 0.000 0.871 1115 L CB -0.101 41.959 42.059 0.002 0.000 1.036 1115 L HN 0.197 nan 8.230 nan 0.000 0.459 1116 L N 0.446 121.670 121.223 0.001 0.000 2.439 1116 L HA 0.166 4.506 4.340 0.000 0.000 0.269 1116 L C -1.374 175.497 176.870 0.001 0.000 1.179 1116 L CA -1.680 53.161 54.840 0.001 0.000 0.828 1116 L CB -0.278 41.782 42.059 0.001 0.000 1.106 1116 L HN -0.087 nan 8.230 nan 0.000 0.467 1117 P HA 0.020 nan 4.420 nan 0.000 0.277 1117 P C -0.617 176.683 177.300 0.001 0.000 1.269 1117 P CA -0.168 62.933 63.100 0.001 0.000 0.840 1117 P CB 0.287 31.988 31.700 0.001 0.000 1.156 1118 K N 0.000 120.401 120.400 0.001 0.000 2.780 1118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 1118 K HN 0.000 nan 8.250 nan 0.000 0.543