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 3i9z_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MEQKTLQVEG MSCQHCVKAV ETSVGELDGV SAVHVNLEAG KVDVSFDADK DATA SEQUENCE VSVKDIADAI EDQGYDVAK 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 1001 M HA 0.000 nan 4.480 nan 0.000 0.000 1001 M C 0.000 176.260 176.300 -0.067 0.000 0.000 1001 M CA 0.000 55.220 55.300 -0.133 0.000 0.000 1001 M CB 0.000 32.566 32.600 -0.057 0.000 0.000 1002 E N 1.404 121.570 120.200 -0.056 0.000 2.232 1002 E HA 0.639 4.985 4.350 -0.007 0.000 0.265 1002 E C -0.614 176.125 176.600 0.232 0.000 1.001 1002 E CA -0.486 55.980 56.400 0.110 0.000 0.870 1002 E CB 1.774 31.594 29.700 0.201 0.000 1.175 1002 E HN 0.436 nan 8.360 nan 0.000 0.407 1003 Q N 1.508 121.409 119.800 0.169 0.000 2.275 1003 Q HA 0.345 4.682 4.340 -0.007 0.000 0.266 1003 Q C -1.426 174.628 176.000 0.091 0.000 1.002 1003 Q CA -0.514 55.365 55.803 0.127 0.000 0.761 1003 Q CB 1.937 30.722 28.738 0.078 0.000 1.255 1003 Q HN 0.221 nan 8.270 nan 0.000 0.446 1004 K N 0.798 121.235 120.400 0.061 0.000 2.316 1004 K HA 0.479 4.795 4.320 -0.007 0.000 0.251 1004 K C -0.846 175.755 176.600 0.002 0.000 0.934 1004 K CA -0.507 55.793 56.287 0.022 0.000 0.802 1004 K CB 1.993 34.482 32.500 -0.018 0.000 1.171 1004 K HN 0.276 nan 8.250 nan 0.000 0.426 1005 T N 2.550 117.104 114.554 0.001 0.000 3.355 1005 T HA 0.272 4.618 4.350 -0.007 0.000 0.376 1005 T C 0.127 174.812 174.700 -0.024 0.000 1.683 1005 T CA -0.627 61.470 62.100 -0.005 0.000 1.269 1005 T CB -0.331 68.540 68.868 0.005 0.000 1.158 1005 T HN 0.232 nan 8.240 nan 0.000 0.703 1006 L N 2.575 123.772 121.223 -0.042 0.000 2.499 1006 L HA 0.159 4.496 4.340 -0.007 0.000 0.273 1006 L C 0.753 177.595 176.870 -0.047 0.000 1.195 1006 L CA -0.148 54.663 54.840 -0.048 0.000 0.882 1006 L CB 0.499 42.520 42.059 -0.064 0.000 1.133 1006 L HN 0.445 nan 8.230 nan 0.000 0.483 1007 Q N 2.747 122.526 119.800 -0.036 0.000 2.295 1007 Q HA 0.363 4.699 4.340 -0.007 0.000 0.259 1007 Q C -1.081 174.897 176.000 -0.038 0.000 0.976 1007 Q CA 0.017 55.799 55.803 -0.036 0.000 0.923 1007 Q CB 1.353 30.077 28.738 -0.023 0.000 1.185 1007 Q HN 0.365 nan 8.270 nan 0.000 0.410 1008 V N 4.811 124.692 119.914 -0.055 0.000 2.531 1008 V HA 0.419 4.535 4.120 -0.007 0.000 0.301 1008 V C -0.616 175.445 176.094 -0.055 0.000 1.034 1008 V CA -0.814 61.452 62.300 -0.058 0.000 0.865 1008 V CB 1.987 33.744 31.823 -0.110 0.000 0.995 1008 V HN 0.743 nan 8.190 nan 0.000 0.424 1009 E N 2.575 122.770 120.200 -0.009 0.000 2.191 1009 E HA 0.651 4.997 4.350 -0.007 0.000 0.274 1009 E C 0.871 177.511 176.600 0.067 0.000 0.948 1009 E CA 0.171 56.575 56.400 0.008 0.000 0.802 1009 E CB 2.023 31.734 29.700 0.019 0.000 1.137 1009 E HN 0.966 nan 8.360 nan 0.000 0.397 1010 G N 1.934 110.773 108.800 0.065 0.000 2.238 1010 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.217 1010 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.217 1010 G C 0.310 175.329 174.900 0.198 0.000 0.996 1010 G CA -0.297 44.916 45.100 0.189 0.000 0.632 1010 G HN 0.407 nan 8.290 nan 0.000 0.503 1011 M N 2.156 121.658 119.600 -0.162 0.000 2.227 1011 M HA 0.430 4.906 4.480 -0.007 0.000 0.349 1011 M C 1.354 177.600 176.300 -0.090 0.000 1.443 1011 M CA 1.081 56.164 55.300 -0.361 0.000 1.110 1011 M CB 1.055 33.289 32.600 -0.611 0.000 1.773 1011 M HN 0.528 nan 8.290 nan 0.000 0.463 1012 S N 0.941 116.650 115.700 0.015 0.000 2.679 1012 S HA 0.132 4.598 4.470 -0.007 0.000 0.258 1012 S C 0.038 174.652 174.600 0.025 0.000 1.068 1012 S CA -0.621 57.589 58.200 0.017 0.000 1.115 1012 S CB 0.555 63.781 63.200 0.043 0.000 1.078 1012 S HN 0.794 nan 8.310 nan 0.000 0.603 1013 C N 2.080 121.408 119.300 0.046 0.000 2.340 1013 C HA 0.551 5.007 4.460 -0.007 0.000 0.323 1013 C C 1.585 176.604 174.990 0.048 0.000 1.260 1013 C CA -0.229 58.825 59.018 0.061 0.000 1.464 1013 C CB 0.836 28.636 27.740 0.100 0.000 2.156 1013 C HN 0.684 nan 8.230 nan 0.000 0.476 1014 Q N 1.576 121.402 119.800 0.043 0.000 2.152 1014 Q HA -0.248 4.088 4.340 -0.007 0.000 0.206 1014 Q C 1.607 177.641 176.000 0.057 0.000 0.985 1014 Q CA 2.566 58.389 55.803 0.033 0.000 0.863 1014 Q CB -0.110 28.650 28.738 0.037 0.000 0.904 1014 Q HN 0.991 nan 8.270 nan 0.000 0.422 1015 H N -1.264 117.813 119.070 0.011 0.000 2.326 1015 H HA -0.088 4.464 4.556 -0.006 0.000 0.301 1015 H C 1.853 177.197 175.328 0.027 0.000 1.081 1015 H CA 2.016 58.074 56.048 0.016 0.000 1.334 1015 H CB -0.389 29.383 29.762 0.017 0.000 1.385 1015 H HN 0.308 nan 8.280 nan 0.000 0.504 1016 C N -0.497 118.805 119.300 0.002 0.000 2.446 1016 C HA 0.001 4.457 4.460 -0.007 0.000 0.279 1016 C C 2.907 177.888 174.990 -0.014 0.000 1.366 1016 C CA 0.674 59.678 59.018 -0.025 0.000 1.763 1016 C CB -0.698 27.118 27.740 0.127 0.000 1.929 1016 C HN 0.466 nan 8.230 nan 0.000 0.509 1017 V N 1.162 121.060 119.914 -0.027 0.000 2.594 1017 V HA -0.214 3.902 4.120 -0.007 0.000 0.253 1017 V C 2.475 178.526 176.094 -0.072 0.000 1.069 1017 V CA 1.640 63.901 62.300 -0.065 0.000 1.082 1017 V CB -0.523 31.238 31.823 -0.103 0.000 0.680 1017 V HN 0.573 nan 8.190 nan 0.000 0.469 1018 K N 0.064 120.405 120.400 -0.099 0.000 2.127 1018 K HA -0.250 4.066 4.320 -0.007 0.000 0.208 1018 K C 2.176 178.723 176.600 -0.087 0.000 1.047 1018 K CA 1.704 57.928 56.287 -0.105 0.000 0.927 1018 K CB -0.344 32.054 32.500 -0.170 0.000 0.716 1018 K HN 0.532 nan 8.250 nan 0.000 0.450 1019 A N 0.777 123.543 122.820 -0.091 0.000 1.970 1019 A HA -0.057 4.259 4.320 -0.007 0.000 0.216 1019 A C 2.328 179.908 177.584 -0.006 0.000 1.170 1019 A CA 0.861 52.869 52.037 -0.048 0.000 0.645 1019 A CB -0.342 18.632 19.000 -0.043 0.000 0.816 1019 A HN 0.050 nan 8.150 nan 0.000 0.447 1020 V N 0.161 120.084 119.914 0.015 0.000 2.233 1020 V HA -0.328 3.788 4.120 -0.007 0.000 0.247 1020 V C 2.419 178.506 176.094 -0.011 0.000 1.050 1020 V CA 2.482 64.794 62.300 0.021 0.000 1.010 1020 V CB -0.907 30.912 31.823 -0.008 0.000 0.637 1020 V HN 0.651 nan 8.190 nan 0.000 0.444 1021 E N -0.498 119.685 120.200 -0.028 0.000 2.130 1021 E HA -0.218 4.128 4.350 -0.007 0.000 0.196 1021 E C 2.290 178.884 176.600 -0.010 0.000 0.998 1021 E CA 1.911 58.297 56.400 -0.022 0.000 0.806 1021 E CB -0.197 29.489 29.700 -0.023 0.000 0.738 1021 E HN 0.616 nan 8.360 nan 0.000 0.459 1022 T N -0.182 114.365 114.554 -0.013 0.000 2.732 1022 T HA -0.128 4.218 4.350 -0.007 0.000 0.261 1022 T C 2.132 176.831 174.700 -0.003 0.000 1.040 1022 T CA 1.435 63.531 62.100 -0.008 0.000 1.145 1022 T CB -0.194 68.665 68.868 -0.015 0.000 0.866 1022 T HN 0.263 nan 8.240 nan 0.000 0.427 1023 S N 1.220 116.919 115.700 -0.002 0.000 2.383 1023 S HA -0.043 4.423 4.470 -0.007 0.000 0.227 1023 S C 2.152 176.753 174.600 0.001 0.000 1.026 1023 S CA 0.715 58.915 58.200 0.001 0.000 0.981 1023 S CB -0.882 62.321 63.200 0.004 0.000 0.818 1023 S HN 0.252 nan 8.310 nan 0.000 0.472 1024 V N 2.306 122.218 119.914 -0.003 0.000 2.626 1024 V HA -0.006 4.110 4.120 -0.007 0.000 0.252 1024 V C 2.733 178.827 176.094 -0.000 0.000 1.067 1024 V CA 1.579 63.873 62.300 -0.010 0.000 1.081 1024 V CB -1.402 30.406 31.823 -0.025 0.000 0.686 1024 V HN 0.666 nan 8.190 nan 0.000 0.468 1025 G N -0.677 108.125 108.800 0.004 0.000 2.408 1025 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.217 1025 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.217 1025 G C 1.397 176.307 174.900 0.016 0.000 1.150 1025 G CA 0.524 45.632 45.100 0.013 0.000 0.776 1025 G HN 0.523 nan 8.290 nan 0.000 0.542 1026 E N -0.438 119.769 120.200 0.012 0.000 2.516 1026 E HA 0.116 4.462 4.350 -0.007 0.000 0.199 1026 E C 0.334 176.944 176.600 0.017 0.000 1.069 1026 E CA -0.310 56.098 56.400 0.013 0.000 0.876 1026 E CB -0.092 29.613 29.700 0.009 0.000 0.843 1026 E HN 0.340 nan 8.360 nan 0.000 0.530 1027 L N 1.810 123.045 121.223 0.020 0.000 2.315 1027 L HA 0.093 4.430 4.340 -0.007 0.000 0.283 1027 L C 0.257 177.153 176.870 0.042 0.000 1.089 1027 L CA -0.696 54.160 54.840 0.028 0.000 0.833 1027 L CB 0.344 42.418 42.059 0.024 0.000 1.170 1027 L HN -0.037 nan 8.230 nan 0.000 0.442 1028 D N 2.798 123.222 120.400 0.040 0.000 2.533 1028 D HA 0.233 4.869 4.640 -0.007 0.000 0.236 1028 D C 1.013 177.356 176.300 0.072 0.000 1.137 1028 D CA 1.632 55.659 54.000 0.045 0.000 0.867 1028 D CB 0.998 41.819 40.800 0.034 0.000 1.170 1028 D HN 0.736 nan 8.370 nan 0.000 0.474 1029 G N 2.216 111.064 108.800 0.080 0.000 2.491 1029 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.203 1029 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.203 1029 G C 0.234 175.236 174.900 0.170 0.000 1.052 1029 G CA -0.052 45.122 45.100 0.125 0.000 0.675 1029 G HN 0.664 nan 8.290 nan 0.000 0.504 1030 V N 3.313 123.316 119.914 0.149 0.000 2.409 1030 V HA 0.352 4.468 4.120 -0.007 0.000 0.270 1030 V C 1.454 177.604 176.094 0.093 0.000 1.019 1030 V CA 1.361 63.738 62.300 0.129 0.000 1.066 1030 V CB 1.138 33.002 31.823 0.068 0.000 1.021 1030 V HN 0.585 nan 8.190 nan 0.000 0.476 1031 S N 3.428 119.190 115.700 0.103 0.000 2.517 1031 S HA 0.601 5.067 4.470 -0.007 0.000 0.214 1031 S C 0.507 175.140 174.600 0.054 0.000 0.991 1031 S CA 0.378 58.618 58.200 0.066 0.000 0.906 1031 S CB 0.487 63.723 63.200 0.061 0.000 0.789 1031 S HN 1.128 nan 8.310 nan 0.000 0.513 1032 A N 0.195 123.053 122.820 0.063 0.000 2.522 1032 A HA 0.664 4.980 4.320 -0.007 0.000 0.294 1032 A C -1.726 175.890 177.584 0.053 0.000 1.001 1032 A CA -0.476 51.592 52.037 0.050 0.000 0.642 1032 A CB 0.674 19.700 19.000 0.043 0.000 1.326 1032 A HN 0.740 nan 8.150 nan 0.000 0.435 1033 V N 1.002 120.948 119.914 0.054 0.000 3.023 1033 V HA 0.780 4.896 4.120 -0.007 0.000 0.294 1033 V C -1.604 174.554 176.094 0.107 0.000 1.324 1033 V CA 0.154 62.488 62.300 0.057 0.000 0.979 1033 V CB 2.246 34.076 31.823 0.012 0.000 1.093 1033 V HN 2.216 nan 8.190 nan 0.000 0.434 1034 H N 4.013 123.069 119.070 -0.024 0.000 2.877 1034 H HA 0.801 5.355 4.556 -0.004 0.000 0.347 1034 H C -1.928 173.377 175.328 -0.038 0.000 1.042 1034 H CA -0.768 55.265 56.048 -0.026 0.000 1.276 1034 H CB 2.029 31.781 29.762 -0.018 0.000 1.681 1034 H HN 0.555 nan 8.280 nan 0.000 0.521 1035 V N 4.609 124.325 119.914 -0.329 0.000 2.383 1035 V HA 0.136 4.252 4.120 -0.007 0.000 0.275 1035 V C 0.233 176.042 176.094 -0.476 0.000 1.036 1035 V CA -0.760 61.330 62.300 -0.351 0.000 0.889 1035 V CB 0.976 32.673 31.823 -0.210 0.000 0.985 1035 V HN 0.844 nan 8.190 nan 0.000 0.459 1036 N N 4.332 122.763 118.700 -0.448 0.000 2.949 1036 N HA 0.106 4.842 4.740 -0.007 0.000 0.243 1036 N C 0.842 176.241 175.510 -0.185 0.000 1.113 1036 N CA -0.388 52.477 53.050 -0.309 0.000 0.980 1036 N CB 0.946 39.297 38.487 -0.227 0.000 1.256 1036 N HN 0.655 nan 8.380 nan 0.000 0.508 1037 L N 3.142 124.268 121.223 -0.161 0.000 2.103 1037 L HA -0.191 4.145 4.340 -0.007 0.000 0.215 1037 L C 1.330 178.142 176.870 -0.097 0.000 1.080 1037 L CA 2.004 56.765 54.840 -0.132 0.000 0.764 1037 L CB 0.078 42.079 42.059 -0.096 0.000 0.890 1037 L HN 0.429 nan 8.230 nan 0.000 0.435 1038 E N -0.990 119.167 120.200 -0.073 0.000 2.250 1038 E HA 0.138 4.484 4.350 -0.007 0.000 0.192 1038 E C 1.904 178.476 176.600 -0.047 0.000 0.986 1038 E CA 0.863 57.234 56.400 -0.048 0.000 0.849 1038 E CB -0.200 29.482 29.700 -0.030 0.000 0.797 1038 E HN 0.541 nan 8.360 nan 0.000 0.482 1039 A N 0.129 122.915 122.820 -0.056 0.000 2.275 1039 A HA 0.409 4.725 4.320 -0.007 0.000 0.212 1039 A C 1.536 179.083 177.584 -0.062 0.000 1.201 1039 A CA 0.450 52.458 52.037 -0.047 0.000 0.843 1039 A CB -0.493 18.485 19.000 -0.036 0.000 0.873 1039 A HN 0.211 nan 8.150 nan 0.000 0.492 1040 G N 0.164 108.912 108.800 -0.087 0.000 2.323 1040 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.292 1040 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.292 1040 G C -0.058 174.780 174.900 -0.103 0.000 1.040 1040 G CA 0.850 45.888 45.100 -0.103 0.000 0.942 1040 G HN 0.591 nan 8.290 nan 0.000 0.506 1041 K N -0.909 119.420 120.400 -0.119 0.000 2.378 1041 K HA 0.585 4.901 4.320 -0.007 0.000 0.252 1041 K C -0.231 176.282 176.600 -0.144 0.000 0.931 1041 K CA -0.948 55.276 56.287 -0.105 0.000 0.794 1041 K CB 2.851 35.309 32.500 -0.071 0.000 1.181 1041 K HN 0.013 nan 8.250 nan 0.000 0.425 1042 V N 2.471 122.317 119.914 -0.113 0.000 2.326 1042 V HA 0.071 4.187 4.120 -0.007 0.000 0.254 1042 V C -0.940 175.118 176.094 -0.060 0.000 1.022 1042 V CA -0.810 61.422 62.300 -0.114 0.000 1.074 1042 V CB 0.149 31.909 31.823 -0.105 0.000 1.305 1042 V HN 0.729 nan 8.190 nan 0.000 0.506 1043 D N 1.815 122.206 120.400 -0.015 0.000 2.520 1043 D HA 0.198 4.834 4.640 -0.007 0.000 0.243 1043 D C -0.077 176.254 176.300 0.052 0.000 1.160 1043 D CA 0.930 54.961 54.000 0.052 0.000 0.877 1043 D CB 1.466 42.352 40.800 0.144 0.000 1.150 1043 D HN 0.301 nan 8.370 nan 0.000 0.494 1044 V N 1.687 121.606 119.914 0.008 0.000 3.046 1044 V HA 0.775 4.891 4.120 -0.007 0.000 0.316 1044 V C -0.876 175.247 176.094 0.048 0.000 1.104 1044 V CA -0.516 61.782 62.300 -0.005 0.000 1.006 1044 V CB 2.239 34.000 31.823 -0.105 0.000 1.058 1044 V HN 0.650 nan 8.190 nan 0.000 0.440 1045 S N 4.398 120.162 115.700 0.106 0.000 2.547 1045 S HA 0.921 5.387 4.470 -0.007 0.000 0.281 1045 S C -1.109 173.699 174.600 0.347 0.000 1.118 1045 S CA -0.437 57.893 58.200 0.217 0.000 0.947 1045 S CB 1.773 65.048 63.200 0.125 0.000 1.053 1045 S HN 1.844 nan 8.310 nan 0.000 0.482 1046 F N -0.342 119.612 119.950 0.007 0.000 2.926 1046 F HA 0.667 5.191 4.527 -0.004 0.000 0.321 1046 F C -1.980 173.822 175.800 0.004 0.000 1.168 1046 F CA -1.279 56.724 58.000 0.006 0.000 0.890 1046 F CB 0.208 39.212 39.000 0.007 0.000 1.357 1046 F HN 0.525 nan 8.300 nan 0.000 0.468 1047 D N 1.250 121.490 120.400 -0.267 0.000 2.359 1047 D HA 0.532 5.168 4.640 -0.007 0.000 0.230 1047 D C 0.933 176.836 176.300 -0.662 0.000 1.118 1047 D CA 0.302 54.055 54.000 -0.411 0.000 0.844 1047 D CB 1.759 42.465 40.800 -0.156 0.000 1.059 1047 D HN 0.899 nan 8.370 nan 0.000 0.493 1048 A N 3.707 125.955 122.820 -0.953 0.000 2.125 1048 A HA -0.154 4.162 4.320 -0.007 0.000 0.219 1048 A C 1.417 178.876 177.584 -0.208 0.000 1.156 1048 A CA 1.140 52.755 52.037 -0.703 0.000 0.671 1048 A CB -0.049 18.656 19.000 -0.491 0.000 0.794 1048 A HN 0.538 nan 8.150 nan 0.000 0.459 1049 D N -1.139 119.155 120.400 -0.177 0.000 2.348 1049 D HA 0.050 4.686 4.640 -0.007 0.000 0.211 1049 D C 1.646 177.928 176.300 -0.029 0.000 0.998 1049 D CA 0.709 54.664 54.000 -0.075 0.000 0.873 1049 D CB 0.218 40.976 40.800 -0.071 0.000 0.925 1049 D HN 0.348 nan 8.370 nan 0.000 0.524 1050 K N -0.136 120.253 120.400 -0.019 0.000 2.402 1050 K HA 0.283 4.600 4.320 -0.007 0.000 0.203 1050 K C -0.573 176.078 176.600 0.085 0.000 1.077 1050 K CA 0.015 56.318 56.287 0.027 0.000 1.051 1050 K CB 2.338 34.848 32.500 0.016 0.000 0.907 1050 K HN -0.031 nan 8.250 nan 0.000 0.554 1051 V N 0.436 120.445 119.914 0.157 0.000 3.236 1051 V HA 0.285 4.401 4.120 -0.007 0.000 0.287 1051 V C -1.742 174.530 176.094 0.298 0.000 1.491 1051 V CA -0.664 61.754 62.300 0.196 0.000 1.037 1051 V CB 2.260 34.200 31.823 0.195 0.000 1.160 1051 V HN 0.262 nan 8.190 nan 0.000 0.453 1052 S N 2.291 118.093 115.700 0.171 0.000 2.689 1052 S HA 0.650 5.116 4.470 -0.007 0.000 0.306 1052 S C 0.795 175.392 174.600 -0.006 0.000 1.104 1052 S CA -0.017 58.273 58.200 0.150 0.000 0.973 1052 S CB 1.488 64.742 63.200 0.090 0.000 1.121 1052 S HN 1.160 nan 8.310 nan 0.000 0.523 1053 V N 1.592 121.474 119.914 -0.053 0.000 2.392 1053 V HA -0.170 3.946 4.120 -0.007 0.000 0.249 1053 V C 2.808 178.860 176.094 -0.070 0.000 1.059 1053 V CA 2.100 64.321 62.300 -0.131 0.000 1.051 1053 V CB -1.090 30.678 31.823 -0.092 0.000 0.658 1053 V HN 0.996 nan 8.190 nan 0.000 0.455 1054 K N 0.393 120.778 120.400 -0.025 0.000 2.020 1054 K HA -0.280 4.036 4.320 -0.007 0.000 0.212 1054 K C 1.862 178.454 176.600 -0.014 0.000 1.050 1054 K CA 2.419 58.699 56.287 -0.012 0.000 0.929 1054 K CB -0.507 31.996 32.500 0.004 0.000 0.714 1054 K HN 0.527 nan 8.250 nan 0.000 0.443 1055 D N 1.060 121.454 120.400 -0.009 0.000 2.088 1055 D HA -0.176 4.460 4.640 -0.007 0.000 0.191 1055 D C 2.180 178.465 176.300 -0.024 0.000 0.992 1055 D CA 1.373 55.368 54.000 -0.008 0.000 0.831 1055 D CB -0.532 40.271 40.800 0.006 0.000 0.973 1055 D HN 0.271 nan 8.370 nan 0.000 0.447 1056 I N 1.541 122.081 120.570 -0.050 0.000 2.121 1056 I HA -0.376 3.790 4.170 -0.007 0.000 0.243 1056 I C 2.587 178.673 176.117 -0.051 0.000 1.047 1056 I CA 1.620 62.877 61.300 -0.072 0.000 1.308 1056 I CB -0.519 37.391 38.000 -0.150 0.000 1.015 1056 I HN -0.042 nan 8.210 nan 0.000 0.410 1057 A N 0.521 123.311 122.820 -0.051 0.000 1.865 1057 A HA -0.270 4.046 4.320 -0.007 0.000 0.217 1057 A C 1.951 179.529 177.584 -0.009 0.000 1.191 1057 A CA 2.310 54.330 52.037 -0.027 0.000 0.623 1057 A CB -0.750 18.235 19.000 -0.026 0.000 0.826 1057 A HN 0.409 nan 8.150 nan 0.000 0.444 1058 D N -0.001 120.392 120.400 -0.011 0.000 2.158 1058 D HA -0.107 4.529 4.640 -0.007 0.000 0.197 1058 D C 2.058 178.357 176.300 -0.002 0.000 0.995 1058 D CA 1.640 55.637 54.000 -0.005 0.000 0.846 1058 D CB -0.385 40.412 40.800 -0.005 0.000 0.941 1058 D HN 0.462 nan 8.370 nan 0.000 0.456 1059 A N -0.168 122.650 122.820 -0.004 0.000 2.119 1059 A HA 0.006 4.322 4.320 -0.007 0.000 0.217 1059 A C 2.236 179.831 177.584 0.018 0.000 1.153 1059 A CA 0.388 52.426 52.037 0.002 0.000 0.692 1059 A CB -0.327 18.671 19.000 -0.003 0.000 0.799 1059 A HN 0.200 nan 8.150 nan 0.000 0.458 1060 I N -0.918 119.668 120.570 0.027 0.000 2.703 1060 I HA -0.088 4.078 4.170 -0.007 0.000 0.259 1060 I C 2.110 178.288 176.117 0.102 0.000 1.151 1060 I CA 0.678 62.025 61.300 0.078 0.000 1.470 1060 I CB -0.069 37.965 38.000 0.057 0.000 1.112 1060 I HN 0.342 nan 8.210 nan 0.000 0.437 1061 E N 0.566 120.792 120.200 0.042 0.000 2.285 1061 E HA -0.146 4.200 4.350 -0.007 0.000 0.194 1061 E C 0.982 177.564 176.600 -0.029 0.000 0.997 1061 E CA 0.604 57.013 56.400 0.015 0.000 0.845 1061 E CB 0.009 29.714 29.700 0.008 0.000 0.782 1061 E HN 0.430 nan 8.360 nan 0.000 0.491 1062 D N 0.896 121.283 120.400 -0.022 0.000 2.350 1062 D HA -0.094 4.542 4.640 -0.007 0.000 0.216 1062 D C 1.627 177.884 176.300 -0.072 0.000 0.968 1062 D CA 0.651 54.627 54.000 -0.040 0.000 0.894 1062 D CB 0.151 40.938 40.800 -0.022 0.000 0.909 1062 D HN 0.104 nan 8.370 nan 0.000 0.520 1063 Q N -0.575 119.169 119.800 -0.092 0.000 2.424 1063 Q HA 0.113 4.449 4.340 -0.007 0.000 0.204 1063 Q C 1.337 177.064 176.000 -0.455 0.000 0.933 1063 Q CA 0.620 56.307 55.803 -0.194 0.000 0.929 1063 Q CB 0.795 29.493 28.738 -0.066 0.000 1.037 1063 Q HN 0.348 nan 8.270 nan 0.000 0.511 1064 G N 0.084 108.662 108.800 -0.369 0.000 2.134 1064 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.209 1064 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.209 1064 G C -0.347 174.332 174.900 -0.368 0.000 0.993 1064 G CA -0.146 44.744 45.100 -0.350 0.000 0.669 1064 G HN 0.210 nan 8.290 nan 0.000 0.519 1065 Y N 0.729 121.018 120.300 -0.019 0.000 2.480 1065 Y HA 0.576 5.123 4.550 -0.006 0.000 0.323 1065 Y C 0.647 176.535 175.900 -0.020 0.000 1.267 1065 Y CA -1.115 56.973 58.100 -0.020 0.000 1.336 1065 Y CB 0.758 39.203 38.460 -0.025 0.000 1.361 1065 Y HN 0.074 nan 8.280 nan 0.000 0.518 1066 D N 0.950 121.445 120.400 0.158 0.000 2.392 1066 D HA 0.282 4.918 4.640 -0.007 0.000 0.228 1066 D C -1.131 175.199 176.300 0.051 0.000 1.074 1066 D CA -0.228 53.815 54.000 0.073 0.000 0.838 1066 D CB 2.028 42.857 40.800 0.049 0.000 1.067 1066 D HN 0.132 nan 8.370 nan 0.000 0.511 1067 V N 1.895 121.830 119.914 0.034 0.000 2.408 1067 V HA 0.196 4.312 4.120 -0.007 0.000 0.267 1067 V C 0.925 177.021 176.094 0.004 0.000 1.047 1067 V CA -0.726 61.581 62.300 0.012 0.000 0.937 1067 V CB 0.965 32.790 31.823 0.004 0.000 0.999 1067 V HN 0.649 nan 8.190 nan 0.000 0.472 1068 A N 5.273 128.092 122.820 -0.002 0.000 2.752 1068 A HA 0.502 4.818 4.320 -0.007 0.000 0.292 1068 A C 0.991 178.573 177.584 -0.004 0.000 1.597 1068 A CA 0.882 52.918 52.037 -0.002 0.000 1.241 1068 A CB -1.338 17.659 19.000 -0.005 0.000 1.061 1068 A HN 1.689 nan 8.150 nan 0.000 0.576 1069 K N 0.000 120.399 120.400 -0.001 0.000 2.780 1069 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 1069 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 1069 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 1069 K HN 0.000 nan 8.250 nan 0.000 0.543