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 1i2t_1_A DATA FIRST_RESID 1009 DATA SEQUENCE HRQALGERLY PRVQAMQPAF ASKITGMLLE LSPAQLLLLL ASEDSLRARV DATA SEQUENCE DEAMELIIAH G 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 1009 H HA 0.000 nan 4.556 nan 0.000 0.296 1009 H C 0.000 175.331 175.328 0.005 0.000 0.993 1009 H CA 0.000 56.050 56.048 0.004 0.000 1.023 1009 H CB 0.000 29.764 29.762 0.003 0.000 1.292 1010 R N 1.406 121.918 120.500 0.020 0.000 2.091 1010 R HA -0.149 4.192 4.340 0.001 0.000 0.238 1010 R C 2.412 178.715 176.300 0.005 0.000 1.136 1010 R CA 2.267 58.337 56.100 -0.049 0.000 0.959 1010 R CB 0.007 30.277 30.300 -0.049 0.000 0.856 1010 R HN 0.448 nan 8.270 nan 0.000 0.437 1011 Q N 0.405 120.222 119.800 0.029 0.000 2.096 1011 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 1011 Q C 1.777 177.801 176.000 0.039 0.000 0.982 1011 Q CA 1.994 57.812 55.803 0.026 0.000 0.850 1011 Q CB -0.631 28.120 28.738 0.022 0.000 0.901 1011 Q HN 0.367 nan 8.270 nan 0.000 0.422 1012 A N 1.691 124.551 122.820 0.067 0.000 1.930 1012 A HA -0.019 4.301 4.320 0.001 0.000 0.217 1012 A C 2.492 180.120 177.584 0.073 0.000 1.175 1012 A CA 1.273 53.353 52.037 0.071 0.000 0.627 1012 A CB -0.661 18.393 19.000 0.090 0.000 0.815 1012 A HN 0.361 nan 8.150 nan 0.000 0.443 1013 L N -0.729 120.542 121.223 0.079 0.000 2.046 1013 L HA -0.149 4.191 4.340 0.001 0.000 0.208 1013 L C 2.817 179.714 176.870 0.044 0.000 1.077 1013 L CA 1.307 56.179 54.840 0.052 0.000 0.747 1013 L CB -1.082 40.981 42.059 0.007 0.000 0.896 1013 L HN 0.485 nan 8.230 nan 0.000 0.432 1014 G N -0.342 108.481 108.800 0.038 0.000 2.432 1014 G HA2 -0.211 3.750 3.960 0.001 0.000 0.219 1014 G HA3 -0.211 3.750 3.960 0.001 0.000 0.219 1014 G C 1.422 176.367 174.900 0.074 0.000 1.135 1014 G CA 0.427 45.557 45.100 0.050 0.000 0.767 1014 G HN 0.436 nan 8.290 nan 0.000 0.550 1015 E N -0.027 120.206 120.200 0.055 0.000 2.150 1015 E HA -0.056 4.294 4.350 0.001 0.000 0.193 1015 E C 2.701 179.355 176.600 0.091 0.000 0.985 1015 E CA 0.360 56.797 56.400 0.062 0.000 0.814 1015 E CB 0.041 29.763 29.700 0.036 0.000 0.752 1015 E HN 0.153 nan 8.360 nan 0.000 0.466 1016 R N 0.357 120.901 120.500 0.074 0.000 2.127 1016 R HA 0.050 4.390 4.340 0.001 0.000 0.217 1016 R C 2.343 178.685 176.300 0.070 0.000 1.074 1016 R CA 0.475 56.614 56.100 0.066 0.000 0.991 1016 R CB -0.532 29.798 30.300 0.051 0.000 0.895 1016 R HN 0.242 nan 8.270 nan 0.000 0.450 1017 L N -0.319 120.950 121.223 0.077 0.000 2.056 1017 L HA -0.173 4.168 4.340 0.001 0.000 0.207 1017 L C 2.394 179.315 176.870 0.085 0.000 1.078 1017 L CA 1.239 56.118 54.840 0.066 0.000 0.749 1017 L CB -0.538 41.558 42.059 0.063 0.000 0.901 1017 L HN 0.088 nan 8.230 nan 0.000 0.433 1018 Y N 1.902 122.207 120.300 0.010 0.000 2.081 1018 Y HA -0.204 4.346 4.550 0.001 0.000 0.280 1018 Y C -0.471 175.435 175.900 0.011 0.000 1.163 1018 Y CA 1.963 60.069 58.100 0.011 0.000 1.135 1018 Y CB -1.554 36.911 38.460 0.009 0.000 0.970 1018 Y HN 0.139 nan 8.280 nan 0.000 0.498 1019 P HA -0.145 nan 4.420 nan 0.000 0.218 1019 P C 1.042 178.262 177.300 -0.134 0.000 1.149 1019 P CA 1.879 64.902 63.100 -0.129 0.000 0.817 1019 P CB -0.131 31.580 31.700 0.019 0.000 0.785 1020 R N -0.348 120.109 120.500 -0.073 0.000 2.090 1020 R HA -0.017 4.324 4.340 0.001 0.000 0.228 1020 R C 2.372 178.624 176.300 -0.080 0.000 1.110 1020 R CA 0.948 57.014 56.100 -0.056 0.000 0.973 1020 R CB -1.034 29.253 30.300 -0.021 0.000 0.869 1020 R HN 0.062 nan 8.270 nan 0.000 0.440 1021 V N 1.218 121.070 119.914 -0.103 0.000 2.343 1021 V HA -0.271 3.850 4.120 0.001 0.000 0.247 1021 V C 2.468 178.472 176.094 -0.150 0.000 1.051 1021 V CA 1.848 64.088 62.300 -0.100 0.000 1.036 1021 V CB -0.552 31.228 31.823 -0.072 0.000 0.654 1021 V HN 0.387 nan 8.190 nan 0.000 0.451 1022 Q N 0.104 119.729 119.800 -0.292 0.000 2.170 1022 Q HA -0.200 4.140 4.340 0.001 0.000 0.203 1022 Q C 2.155 178.066 176.000 -0.148 0.000 0.976 1022 Q CA 1.820 57.445 55.803 -0.296 0.000 0.858 1022 Q CB -0.238 28.188 28.738 -0.521 0.000 0.907 1022 Q HN 0.641 nan 8.270 nan 0.000 0.433 1023 A N 0.034 122.785 122.820 -0.116 0.000 2.067 1023 A HA -0.098 4.223 4.320 0.001 0.000 0.219 1023 A C 1.837 179.395 177.584 -0.042 0.000 1.158 1023 A CA 1.121 53.119 52.037 -0.065 0.000 0.661 1023 A CB -0.244 18.726 19.000 -0.050 0.000 0.801 1023 A HN 0.448 nan 8.150 nan 0.000 0.452 1024 M N -1.831 117.744 119.600 -0.041 0.000 2.412 1024 M HA 0.077 4.557 4.480 0.001 0.000 0.263 1024 M C 0.195 176.495 176.300 0.000 0.000 1.122 1024 M CA 0.843 56.132 55.300 -0.019 0.000 1.179 1024 M CB 0.314 32.902 32.600 -0.019 0.000 1.335 1024 M HN 0.101 nan 8.290 nan 0.000 0.465 1025 Q N 0.270 120.074 119.800 0.007 0.000 3.300 1025 Q HA 0.257 4.598 4.340 0.001 0.000 0.271 1025 Q C -2.110 173.925 176.000 0.058 0.000 0.926 1025 Q CA -1.323 54.520 55.803 0.066 0.000 0.788 1025 Q CB 0.965 29.764 28.738 0.102 0.000 1.385 1025 Q HN 0.136 nan 8.270 nan 0.000 0.424 1026 P HA -0.130 nan 4.420 nan 0.000 0.218 1026 P C 0.960 178.232 177.300 -0.047 0.000 1.149 1026 P CA 1.098 64.177 63.100 -0.035 0.000 0.817 1026 P CB 0.329 32.007 31.700 -0.036 0.000 0.785 1027 A N -1.695 121.092 122.820 -0.055 0.000 2.168 1027 A HA 0.015 4.335 4.320 0.001 0.000 0.215 1027 A C 1.189 178.432 177.584 -0.569 0.000 1.152 1027 A CA 0.784 52.646 52.037 -0.291 0.000 0.716 1027 A CB -1.123 17.674 19.000 -0.338 0.000 0.794 1027 A HN 0.167 nan 8.150 nan 0.000 0.465 1028 F N -2.026 117.924 119.950 0.000 0.000 2.791 1028 F HA 0.414 4.942 4.527 0.000 0.000 0.316 1028 F C 1.829 177.639 175.800 0.015 0.000 1.134 1028 F CA -0.013 57.992 58.000 0.009 0.000 1.222 1028 F CB 0.108 39.109 39.000 0.002 0.000 1.034 1028 F HN 0.162 nan 8.300 nan 0.000 0.516 1029 A N -0.324 122.556 122.820 0.100 0.000 1.877 1029 A HA -0.187 4.134 4.320 0.001 0.000 0.216 1029 A C 2.417 180.115 177.584 0.190 0.000 1.186 1029 A CA 2.344 54.409 52.037 0.046 0.000 0.620 1029 A CB -0.803 18.096 19.000 -0.169 0.000 0.822 1029 A HN 0.307 nan 8.150 nan 0.000 0.443 1030 S N -0.747 115.120 115.700 0.278 0.000 2.371 1030 S HA -0.151 4.319 4.470 0.001 0.000 0.224 1030 S C 2.135 176.829 174.600 0.155 0.000 1.029 1030 S CA 1.888 60.247 58.200 0.265 0.000 0.978 1030 S CB -0.262 63.036 63.200 0.163 0.000 0.833 1030 S HN 0.498 nan 8.310 nan 0.000 0.466 1031 K N 1.588 122.074 120.400 0.144 0.000 2.032 1031 K HA 0.040 4.361 4.320 0.001 0.000 0.209 1031 K C 1.804 178.464 176.600 0.100 0.000 1.048 1031 K CA 1.854 58.215 56.287 0.123 0.000 0.927 1031 K CB -0.743 31.866 32.500 0.181 0.000 0.712 1031 K HN 0.506 nan 8.250 nan 0.000 0.441 1032 I N 0.212 120.852 120.570 0.117 0.000 2.252 1032 I HA -0.237 3.934 4.170 0.001 0.000 0.245 1032 I C 1.907 178.062 176.117 0.064 0.000 1.102 1032 I CA 1.478 62.820 61.300 0.070 0.000 1.385 1032 I CB -0.472 37.565 38.000 0.062 0.000 1.064 1032 I HN 0.209 nan 8.210 nan 0.000 0.414 1033 T N 0.568 115.182 114.554 0.100 0.000 2.720 1033 T HA -0.146 4.205 4.350 0.001 0.000 0.268 1033 T C 1.931 176.674 174.700 0.071 0.000 1.037 1033 T CA 1.568 63.731 62.100 0.105 0.000 1.144 1033 T CB -0.723 68.270 68.868 0.209 0.000 0.864 1033 T HN 0.590 nan 8.240 nan 0.000 0.444 1034 G N 1.047 109.887 108.800 0.067 0.000 2.422 1034 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 1034 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 1034 G C 1.554 176.465 174.900 0.019 0.000 1.146 1034 G CA 0.728 45.849 45.100 0.036 0.000 0.769 1034 G HN 0.415 nan 8.290 nan 0.000 0.547 1035 M N -0.042 119.569 119.600 0.018 0.000 2.117 1035 M HA 0.053 4.533 4.480 0.001 0.000 0.262 1035 M C 2.530 178.830 176.300 0.000 0.000 1.065 1035 M CA 1.137 56.437 55.300 0.001 0.000 1.114 1035 M CB -0.397 32.199 32.600 -0.006 0.000 1.361 1035 M HN 0.128 nan 8.290 nan 0.000 0.408 1036 L N -0.236 120.992 121.223 0.009 0.000 2.083 1036 L HA -0.182 4.158 4.340 0.001 0.000 0.209 1036 L C 2.171 179.041 176.870 -0.000 0.000 1.083 1036 L CA 0.945 55.787 54.840 0.004 0.000 0.752 1036 L CB -0.619 41.447 42.059 0.011 0.000 0.899 1036 L HN 0.342 nan 8.230 nan 0.000 0.433 1037 L N -0.386 120.840 121.223 0.005 0.000 2.551 1037 L HA -0.125 4.216 4.340 0.001 0.000 0.228 1037 L C 2.063 178.926 176.870 -0.011 0.000 1.153 1037 L CA 0.620 55.458 54.840 -0.003 0.000 0.851 1037 L CB -0.313 41.748 42.059 0.004 0.000 0.959 1037 L HN 0.317 nan 8.230 nan 0.000 0.451 1038 E N -0.207 119.987 120.200 -0.010 0.000 2.435 1038 E HA 0.029 4.380 4.350 0.001 0.000 0.195 1038 E C 0.696 177.286 176.600 -0.016 0.000 1.029 1038 E CA -0.022 56.371 56.400 -0.013 0.000 0.865 1038 E CB 0.252 29.945 29.700 -0.011 0.000 0.833 1038 E HN 0.444 nan 8.360 nan 0.000 0.510 1039 L N 1.327 122.540 121.223 -0.017 0.000 2.475 1039 L HA 0.062 4.403 4.340 0.001 0.000 0.250 1039 L C 1.013 177.868 176.870 -0.025 0.000 1.224 1039 L CA -0.517 54.312 54.840 -0.019 0.000 0.821 1039 L CB 0.308 42.357 42.059 -0.017 0.000 1.141 1039 L HN 0.057 nan 8.230 nan 0.000 0.494 1040 S N -0.256 115.430 115.700 -0.023 0.000 2.584 1040 S HA 0.131 4.601 4.470 0.001 0.000 0.270 1040 S C -1.885 172.690 174.600 -0.042 0.000 1.346 1040 S CA -1.008 57.175 58.200 -0.028 0.000 1.018 1040 S CB 0.822 64.011 63.200 -0.019 0.000 0.899 1040 S HN 0.385 nan 8.310 nan 0.000 0.542 1041 P HA -0.109 nan 4.420 nan 0.000 0.215 1041 P C 1.637 178.903 177.300 -0.057 0.000 1.157 1041 P CA 2.098 65.149 63.100 -0.082 0.000 0.874 1041 P CB -0.288 31.369 31.700 -0.071 0.000 0.790 1042 A N -0.546 122.256 122.820 -0.030 0.000 1.902 1042 A HA -0.236 4.085 4.320 0.001 0.000 0.217 1042 A C 2.276 179.851 177.584 -0.016 0.000 1.181 1042 A CA 1.474 53.502 52.037 -0.016 0.000 0.623 1042 A CB -1.201 17.795 19.000 -0.007 0.000 0.818 1042 A HN 0.122 nan 8.150 nan 0.000 0.443 1043 Q N -0.417 119.372 119.800 -0.019 0.000 2.119 1043 Q HA -0.021 4.319 4.340 0.001 0.000 0.201 1043 Q C 2.183 178.172 176.000 -0.018 0.000 0.972 1043 Q CA 0.970 56.764 55.803 -0.015 0.000 0.847 1043 Q CB -0.390 28.339 28.738 -0.014 0.000 0.903 1043 Q HN 0.718 nan 8.270 nan 0.000 0.433 1044 L N 0.199 121.404 121.223 -0.030 0.000 2.046 1044 L HA -0.188 4.152 4.340 0.001 0.000 0.208 1044 L C 2.399 179.256 176.870 -0.022 0.000 1.077 1044 L CA 0.853 55.674 54.840 -0.032 0.000 0.747 1044 L CB -0.431 41.593 42.059 -0.059 0.000 0.896 1044 L HN 0.193 nan 8.230 nan 0.000 0.432 1045 L N -0.811 120.398 121.223 -0.024 0.000 2.046 1045 L HA -0.245 4.096 4.340 0.001 0.000 0.208 1045 L C 2.547 179.421 176.870 0.007 0.000 1.077 1045 L CA 0.753 55.594 54.840 0.001 0.000 0.747 1045 L CB -0.488 41.578 42.059 0.011 0.000 0.896 1045 L HN 0.272 nan 8.230 nan 0.000 0.432 1046 L N -0.073 121.151 121.223 0.001 0.000 2.042 1046 L HA -0.211 4.130 4.340 0.001 0.000 0.210 1046 L C 2.283 179.155 176.870 0.003 0.000 1.076 1046 L CA 1.787 56.629 54.840 0.003 0.000 0.749 1046 L CB -0.442 41.617 42.059 -0.000 0.000 0.893 1046 L HN 0.106 nan 8.230 nan 0.000 0.432 1047 L N -1.290 119.933 121.223 0.000 0.000 2.056 1047 L HA -0.208 4.133 4.340 0.001 0.000 0.207 1047 L C 2.551 179.425 176.870 0.005 0.000 1.078 1047 L CA 1.181 56.021 54.840 0.001 0.000 0.749 1047 L CB -0.549 41.509 42.059 -0.001 0.000 0.901 1047 L HN 0.305 nan 8.230 nan 0.000 0.433 1048 L N -0.415 120.814 121.223 0.009 0.000 2.141 1048 L HA -0.147 4.194 4.340 0.001 0.000 0.209 1048 L C 2.747 179.626 176.870 0.015 0.000 1.094 1048 L CA 0.965 55.814 54.840 0.015 0.000 0.763 1048 L CB -0.513 41.561 42.059 0.024 0.000 0.908 1048 L HN 0.234 nan 8.230 nan 0.000 0.437 1049 A N -1.716 121.112 122.820 0.014 0.000 2.014 1049 A HA -0.054 4.266 4.320 0.001 0.000 0.218 1049 A C 1.400 178.989 177.584 0.009 0.000 1.163 1049 A CA 0.968 53.013 52.037 0.013 0.000 0.652 1049 A CB -0.079 18.929 19.000 0.014 0.000 0.808 1049 A HN 0.274 nan 8.150 nan 0.000 0.449 1050 S N -0.837 114.867 115.700 0.006 0.000 2.774 1050 S HA 0.392 4.863 4.470 0.001 0.000 0.297 1050 S C 0.359 174.960 174.600 0.002 0.000 1.143 1050 S CA -0.365 57.837 58.200 0.004 0.000 1.090 1050 S CB 1.228 64.430 63.200 0.002 0.000 1.019 1050 S HN 0.351 nan 8.310 nan 0.000 0.482 1051 E N 3.539 123.739 120.200 0.001 0.000 2.153 1051 E HA -0.138 4.212 4.350 0.001 0.000 0.194 1051 E C 0.918 177.517 176.600 -0.003 0.000 0.988 1051 E CA 1.953 58.352 56.400 -0.001 0.000 0.811 1051 E CB 0.073 29.772 29.700 -0.002 0.000 0.746 1051 E HN 0.725 nan 8.360 nan 0.000 0.466 1052 D N -0.539 119.860 120.400 -0.002 0.000 2.097 1052 D HA -0.111 4.530 4.640 0.001 0.000 0.195 1052 D C 1.993 178.291 176.300 -0.003 0.000 0.989 1052 D CA 1.391 55.390 54.000 -0.003 0.000 0.827 1052 D CB -0.425 40.373 40.800 -0.002 0.000 0.966 1052 D HN 0.106 nan 8.370 nan 0.000 0.456 1053 S N 0.554 116.253 115.700 -0.003 0.000 2.368 1053 S HA -0.130 4.340 4.470 0.001 0.000 0.225 1053 S C 1.874 176.471 174.600 -0.004 0.000 1.030 1053 S CA 0.371 58.569 58.200 -0.003 0.000 0.999 1053 S CB -0.273 62.925 63.200 -0.002 0.000 0.844 1053 S HN 0.160 nan 8.310 nan 0.000 0.459 1054 L N 2.216 123.437 121.223 -0.004 0.000 2.042 1054 L HA -0.034 4.306 4.340 0.001 0.000 0.210 1054 L C 2.329 179.194 176.870 -0.007 0.000 1.076 1054 L CA 1.772 56.609 54.840 -0.004 0.000 0.749 1054 L CB -0.571 41.486 42.059 -0.003 0.000 0.893 1054 L HN 0.154 nan 8.230 nan 0.000 0.432 1055 R N -0.675 119.821 120.500 -0.007 0.000 2.091 1055 R HA -0.172 4.168 4.340 0.001 0.000 0.238 1055 R C 2.159 178.453 176.300 -0.010 0.000 1.136 1055 R CA 1.468 57.562 56.100 -0.009 0.000 0.959 1055 R CB -0.409 29.886 30.300 -0.008 0.000 0.856 1055 R HN 0.517 nan 8.270 nan 0.000 0.437 1056 A N 0.581 123.396 122.820 -0.009 0.000 1.902 1056 A HA -0.172 4.148 4.320 0.001 0.000 0.217 1056 A C 2.168 179.745 177.584 -0.012 0.000 1.181 1056 A CA 1.522 53.553 52.037 -0.010 0.000 0.623 1056 A CB -0.405 18.590 19.000 -0.008 0.000 0.818 1056 A HN 0.254 nan 8.150 nan 0.000 0.443 1057 R N -0.628 119.865 120.500 -0.011 0.000 2.090 1057 R HA 0.019 4.360 4.340 0.001 0.000 0.228 1057 R C 1.865 178.156 176.300 -0.015 0.000 1.110 1057 R CA 1.417 57.510 56.100 -0.012 0.000 0.973 1057 R CB -0.703 29.592 30.300 -0.009 0.000 0.869 1057 R HN 0.283 nan 8.270 nan 0.000 0.440 1058 V N 0.985 120.891 119.914 -0.013 0.000 2.358 1058 V HA -0.222 3.898 4.120 0.001 0.000 0.246 1058 V C 1.436 177.515 176.094 -0.025 0.000 1.047 1058 V CA 2.102 64.393 62.300 -0.015 0.000 1.035 1058 V CB -0.456 31.360 31.823 -0.011 0.000 0.658 1058 V HN 0.307 nan 8.190 nan 0.000 0.452 1059 D N -0.328 120.058 120.400 -0.024 0.000 2.117 1059 D HA -0.192 4.448 4.640 0.001 0.000 0.197 1059 D C 2.171 178.448 176.300 -0.038 0.000 0.987 1059 D CA 1.463 55.445 54.000 -0.030 0.000 0.829 1059 D CB -0.149 40.637 40.800 -0.022 0.000 0.961 1059 D HN 0.595 nan 8.370 nan 0.000 0.460 1060 E N 0.398 120.580 120.200 -0.030 0.000 2.077 1060 E HA -0.178 4.173 4.350 0.001 0.000 0.193 1060 E C 1.973 178.549 176.600 -0.040 0.000 0.989 1060 E CA 1.095 57.477 56.400 -0.030 0.000 0.800 1060 E CB 0.012 29.699 29.700 -0.021 0.000 0.746 1060 E HN 0.170 nan 8.360 nan 0.000 0.452 1061 A N 0.792 123.587 122.820 -0.042 0.000 1.902 1061 A HA -0.210 4.111 4.320 0.001 0.000 0.217 1061 A C 2.127 179.657 177.584 -0.091 0.000 1.181 1061 A CA 1.789 53.795 52.037 -0.052 0.000 0.623 1061 A CB -0.572 18.406 19.000 -0.036 0.000 0.818 1061 A HN 0.395 nan 8.150 nan 0.000 0.443 1062 M N -0.249 119.286 119.600 -0.108 0.000 2.108 1062 M HA -0.136 4.345 4.480 0.001 0.000 0.261 1062 M C 1.782 177.984 176.300 -0.163 0.000 1.066 1062 M CA 1.785 56.972 55.300 -0.187 0.000 1.107 1062 M CB -0.403 32.100 32.600 -0.162 0.000 1.356 1062 M HN 0.403 nan 8.290 nan 0.000 0.406 1063 E N -0.069 120.072 120.200 -0.098 0.000 2.110 1063 E HA -0.169 4.182 4.350 0.001 0.000 0.193 1063 E C 2.167 178.731 176.600 -0.059 0.000 0.988 1063 E CA 1.422 57.779 56.400 -0.072 0.000 0.804 1063 E CB -0.541 29.131 29.700 -0.046 0.000 0.745 1063 E HN 0.549 nan 8.360 nan 0.000 0.458 1064 L N 0.385 121.576 121.223 -0.054 0.000 2.056 1064 L HA -0.138 4.203 4.340 0.001 0.000 0.207 1064 L C 2.537 179.389 176.870 -0.029 0.000 1.078 1064 L CA 0.714 55.537 54.840 -0.028 0.000 0.749 1064 L CB -0.349 41.692 42.059 -0.029 0.000 0.901 1064 L HN 0.080 nan 8.230 nan 0.000 0.433 1065 I N -0.126 120.389 120.570 -0.092 0.000 2.208 1065 I HA -0.334 3.836 4.170 0.001 0.000 0.245 1065 I C 2.375 178.452 176.117 -0.067 0.000 1.097 1065 I CA 1.616 62.851 61.300 -0.109 0.000 1.363 1065 I CB -0.195 37.662 38.000 -0.238 0.000 1.051 1065 I HN 0.170 nan 8.210 nan 0.000 0.413 1066 I N 0.472 120.979 120.570 -0.104 0.000 2.252 1066 I HA -0.253 3.917 4.170 0.001 0.000 0.245 1066 I C 2.764 178.875 176.117 -0.010 0.000 1.102 1066 I CA 1.283 62.545 61.300 -0.064 0.000 1.385 1066 I CB -0.474 37.475 38.000 -0.085 0.000 1.064 1066 I HN 0.166 nan 8.210 nan 0.000 0.414 1067 A N -0.030 122.789 122.820 -0.001 0.000 1.902 1067 A HA -0.282 4.039 4.320 0.001 0.000 0.217 1067 A C 2.361 179.969 177.584 0.040 0.000 1.181 1067 A CA 1.691 53.736 52.037 0.013 0.000 0.623 1067 A CB -1.053 17.953 19.000 0.011 0.000 0.818 1067 A HN 0.497 nan 8.150 nan 0.000 0.443 1068 H N 0.382 119.435 119.070 -0.029 0.000 2.352 1068 H HA -0.066 4.490 4.556 0.000 0.000 0.299 1068 H C 1.449 176.770 175.328 -0.012 0.000 1.097 1068 H CA 1.249 57.286 56.048 -0.018 0.000 1.311 1068 H CB -0.586 29.166 29.762 -0.017 0.000 1.377 1068 H HN 0.430 nan 8.280 nan 0.000 0.504 1069 G N 0.000 108.870 108.800 0.117 0.000 5.446 1069 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 1069 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1069 G CA 0.000 45.138 45.100 0.063 0.000 0.502 1069 G HN 0.000 nan 8.290 nan 0.000 0.925