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 1qc6_1_A DATA FIRST_RESID 1002 DATA SEQUENCE SEQSICQARA SVXVYDDTSK KWVPIKXXXX XFSRINIYHN TASSTFRVVG DATA SEQUENCE VKLQDQQVVI NYSIVKGLKY NQATPTFHQW RDARQVYGLN FASKEEATTF DATA SEQUENCE SNAXLFALNI XN 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 1002 S HA 0.000 nan 4.470 nan 0.000 0.327 1002 S C 0.000 174.544 174.600 -0.094 0.000 1.055 1002 S CA 0.000 58.155 58.200 -0.076 0.000 1.107 1002 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 1003 E N 1.988 122.120 120.200 -0.113 0.000 2.167 1003 E HA 0.359 4.712 4.350 0.004 0.000 0.284 1003 E C -0.705 175.914 176.600 0.032 0.000 1.016 1003 E CA -0.104 56.220 56.400 -0.126 0.000 0.817 1003 E CB 1.079 30.562 29.700 -0.362 0.000 1.080 1003 E HN 0.423 nan 8.360 nan 0.000 0.397 1004 Q N 3.553 123.440 119.800 0.145 0.000 2.394 1004 Q HA 0.313 4.655 4.340 0.004 0.000 0.259 1004 Q C -0.801 175.383 176.000 0.307 0.000 1.021 1004 Q CA -0.579 55.352 55.803 0.213 0.000 0.805 1004 Q CB 1.210 30.024 28.738 0.127 0.000 1.226 1004 Q HN 0.485 nan 8.270 nan 0.000 0.476 1005 S N 4.191 120.077 115.700 0.311 0.000 2.549 1005 S HA 0.130 4.602 4.470 0.004 0.000 0.283 1005 S C 0.787 175.373 174.600 -0.024 0.000 1.320 1005 S CA -0.371 57.772 58.200 -0.095 0.000 1.058 1005 S CB 0.160 63.208 63.200 -0.254 0.000 0.882 1005 S HN 0.734 nan 8.310 nan 0.000 0.498 1006 I N 2.468 123.013 120.570 -0.041 0.000 4.009 1006 I HA 0.471 4.643 4.170 0.004 0.000 0.331 1006 I C -0.073 176.025 176.117 -0.032 0.000 1.462 1006 I CA -0.710 60.609 61.300 0.031 0.000 1.117 1006 I CB -0.139 37.976 38.000 0.191 0.000 1.091 1006 I HN 0.735 nan 8.210 nan 0.000 0.410 1007 C N 0.712 119.962 119.300 -0.084 0.000 2.885 1007 C HA 0.505 4.968 4.460 0.004 0.000 0.343 1007 C C -1.678 173.285 174.990 -0.044 0.000 1.168 1007 C CA -0.540 58.440 59.018 -0.064 0.000 1.106 1007 C CB 0.814 28.502 27.740 -0.087 0.000 1.362 1007 C HN 0.788 nan 8.230 nan 0.000 0.514 1008 Q N 3.308 123.121 119.800 0.022 0.000 2.309 1008 Q HA 0.827 5.169 4.340 0.004 0.000 0.273 1008 Q C -1.026 175.033 176.000 0.099 0.000 1.040 1008 Q CA 0.199 56.034 55.803 0.054 0.000 0.834 1008 Q CB 2.106 30.852 28.738 0.013 0.000 1.345 1008 Q HN 2.631 nan 8.270 nan 0.000 0.414 1009 A N 2.786 125.686 122.820 0.134 0.000 2.612 1009 A HA 0.736 5.058 4.320 0.004 0.000 0.293 1009 A C -1.577 176.028 177.584 0.036 0.000 1.075 1009 A CA -0.898 51.204 52.037 0.108 0.000 0.680 1009 A CB 1.814 20.942 19.000 0.213 0.000 1.279 1009 A HN 0.765 nan 8.150 nan 0.000 0.411 1010 R N -0.027 120.436 120.500 -0.060 0.000 2.265 1010 R HA 0.705 5.047 4.340 0.004 0.000 0.319 1010 R C -0.204 175.830 176.300 -0.443 0.000 1.006 1010 R CA 0.401 56.347 56.100 -0.256 0.000 0.880 1010 R CB 1.605 31.671 30.300 -0.389 0.000 1.077 1010 R HN 1.182 nan 8.270 nan 0.000 0.454 1011 A N 1.404 123.970 122.820 -0.424 0.000 2.610 1011 A HA 0.445 4.767 4.320 0.004 0.000 0.291 1011 A C -1.308 176.290 177.584 0.022 0.000 1.086 1011 A CA -0.606 51.175 52.037 -0.426 0.000 0.677 1011 A CB 2.061 20.590 19.000 -0.784 0.000 1.278 1011 A HN 0.483 nan 8.150 nan 0.000 0.414 1012 S N 0.444 116.247 115.700 0.171 0.000 2.420 1012 S HA 0.510 4.982 4.470 0.004 0.000 0.313 1012 S C 0.142 174.725 174.600 -0.028 0.000 1.079 1012 S CA 0.015 58.313 58.200 0.164 0.000 1.104 1012 S CB 0.103 63.383 63.200 0.133 0.000 0.969 1012 S HN 1.974 nan 8.310 nan 0.000 0.471 1016 Y N 3.162 123.113 120.300 -0.581 0.000 2.531 1016 Y HA 0.480 5.031 4.550 0.003 0.000 0.347 1016 Y C 0.528 176.075 175.900 -0.589 0.000 1.024 1016 Y CA -0.271 57.191 58.100 -1.064 0.000 1.306 1016 Y CB 0.772 38.258 38.460 -1.624 0.000 1.149 1016 Y HN 0.914 nan 8.280 nan 0.000 0.527 1017 D N 5.252 125.056 120.400 -0.994 0.000 2.435 1017 D HA -0.000 4.642 4.640 0.004 0.000 0.230 1017 D C 0.425 176.124 176.300 -1.001 0.000 1.215 1017 D CA -0.097 53.453 54.000 -0.750 0.000 0.947 1017 D CB 0.305 40.841 40.800 -0.439 0.000 1.048 1017 D HN 0.750 nan 8.370 nan 0.000 0.512 1018 D N 1.109 121.011 120.400 -0.830 0.000 2.190 1018 D HA -0.236 4.407 4.640 0.004 0.000 0.200 1018 D C 1.790 177.896 176.300 -0.322 0.000 0.992 1018 D CA 1.689 55.370 54.000 -0.530 0.000 0.854 1018 D CB -0.343 40.336 40.800 -0.202 0.000 0.936 1018 D HN 0.471 nan 8.370 nan 0.000 0.462 1019 T N -0.611 113.777 114.554 -0.276 0.000 2.643 1019 T HA -0.172 4.180 4.350 0.004 0.000 0.256 1019 T C 2.011 176.604 174.700 -0.179 0.000 1.061 1019 T CA 2.053 64.046 62.100 -0.178 0.000 1.163 1019 T CB -0.894 67.891 68.868 -0.140 0.000 0.865 1019 T HN 0.169 nan 8.240 nan 0.000 0.407 1020 S N 1.811 117.390 115.700 -0.202 0.000 2.537 1020 S HA -0.104 4.368 4.470 0.004 0.000 0.240 1020 S C 1.563 176.052 174.600 -0.185 0.000 0.981 1020 S CA 1.970 60.072 58.200 -0.164 0.000 0.948 1020 S CB -0.982 62.125 63.200 -0.155 0.000 0.759 1020 S HN 0.852 nan 8.310 nan 0.000 0.531 1021 K N -0.143 120.090 120.400 -0.279 0.000 3.363 1021 K HA -0.256 4.066 4.320 0.004 0.000 0.313 1021 K C -0.877 175.577 176.600 -0.243 0.000 1.259 1021 K CA 1.705 57.839 56.287 -0.256 0.000 0.942 1021 K CB -2.261 30.190 32.500 -0.082 0.000 1.229 1021 K HN 0.635 nan 8.250 nan 0.000 0.440 1022 K N -0.543 119.675 120.400 -0.304 0.000 2.211 1022 K HA 0.462 4.784 4.320 0.004 0.000 0.237 1022 K C -0.516 175.947 176.600 -0.229 0.000 1.002 1022 K CA -0.749 55.457 56.287 -0.135 0.000 0.885 1022 K CB 0.537 33.009 32.500 -0.048 0.000 1.136 1022 K HN 0.111 nan 8.250 nan 0.000 0.448 1023 W N 1.841 123.160 121.300 0.032 0.000 2.335 1023 W HA 0.338 5.001 4.660 0.005 0.000 0.307 1023 W C -0.460 176.056 176.519 -0.005 0.000 1.117 1023 W CA -0.455 56.936 57.345 0.076 0.000 1.228 1023 W CB 1.223 30.748 29.460 0.108 0.000 1.240 1023 W HN 0.199 nan 8.180 nan 0.000 0.468 1024 V N 2.610 122.632 119.914 0.181 0.000 2.864 1024 V HA 0.673 4.796 4.120 0.004 0.000 0.314 1024 V C -2.241 173.918 176.094 0.109 0.000 1.073 1024 V CA -3.244 59.112 62.300 0.094 0.000 0.956 1024 V CB 1.477 33.297 31.823 -0.005 0.000 1.023 1024 V HN 0.325 nan 8.190 nan 0.000 0.435 1025 P HA 0.299 nan 4.420 nan 0.000 0.271 1025 P C 0.769 178.100 177.300 0.053 0.000 1.218 1025 P CA -0.053 63.085 63.100 0.063 0.000 0.780 1025 P CB 1.536 33.257 31.700 0.036 0.000 0.901 1026 I N 0.697 121.305 120.570 0.064 0.000 2.676 1026 I HA -0.166 4.006 4.170 0.004 0.000 0.259 1026 I C 1.482 177.634 176.117 0.058 0.000 1.194 1026 I CA 0.840 62.182 61.300 0.069 0.000 1.473 1026 I CB 0.003 38.069 38.000 0.110 0.000 1.096 1026 I HN 0.445 nan 8.210 nan 0.000 0.443 1034 S N 0.900 116.731 115.700 0.217 0.000 2.671 1034 S HA 0.677 5.150 4.470 0.004 0.000 0.299 1034 S C -1.291 173.344 174.600 0.058 0.000 1.116 1034 S CA -0.746 57.522 58.200 0.113 0.000 0.912 1034 S CB 2.295 65.550 63.200 0.091 0.000 1.130 1034 S HN 0.524 nan 8.310 nan 0.000 0.501 1035 R N 1.872 122.410 120.500 0.063 0.000 2.265 1035 R HA 0.500 4.843 4.340 0.004 0.000 0.319 1035 R C -1.114 175.228 176.300 0.071 0.000 1.006 1035 R CA -0.320 55.810 56.100 0.052 0.000 0.880 1035 R CB -0.038 30.303 30.300 0.067 0.000 1.077 1035 R HN 0.462 nan 8.270 nan 0.000 0.454 1036 I N 3.877 124.486 120.570 0.065 0.000 2.412 1036 I HA 0.437 4.609 4.170 0.004 0.000 0.296 1036 I C -0.211 176.008 176.117 0.169 0.000 0.987 1036 I CA -0.585 60.787 61.300 0.119 0.000 1.180 1036 I CB 1.617 39.645 38.000 0.047 0.000 1.340 1036 I HN 0.630 nan 8.210 nan 0.000 0.455 1037 N N 5.807 124.596 118.700 0.148 0.000 2.242 1037 N HA 0.555 5.297 4.740 0.004 0.000 0.292 1037 N C -1.225 174.245 175.510 -0.067 0.000 1.125 1037 N CA -0.512 52.506 53.050 -0.054 0.000 0.783 1037 N CB 3.305 41.594 38.487 -0.331 0.000 1.558 1037 N HN 0.404 nan 8.380 nan 0.000 0.472 1038 I N 2.673 123.130 120.570 -0.189 0.000 2.382 1038 I HA 0.302 4.474 4.170 0.004 0.000 0.285 1038 I C -0.874 175.148 176.117 -0.159 0.000 1.007 1038 I CA -0.512 60.731 61.300 -0.096 0.000 1.142 1038 I CB 0.628 38.543 38.000 -0.142 0.000 1.289 1038 I HN 0.362 nan 8.210 nan 0.000 0.453 1039 Y N 4.117 124.476 120.300 0.098 0.000 2.419 1039 Y HA 0.409 4.961 4.550 0.003 0.000 0.328 1039 Y C 0.123 176.007 175.900 -0.026 0.000 1.162 1039 Y CA -0.381 57.748 58.100 0.047 0.000 1.174 1039 Y CB 1.397 39.862 38.460 0.009 0.000 1.228 1039 Y HN 0.497 nan 8.280 nan 0.000 0.473 1040 H N 1.629 120.652 119.070 -0.079 0.000 2.637 1040 H HA 0.360 4.919 4.556 0.004 0.000 0.363 1040 H C -1.394 173.756 175.328 -0.296 0.000 1.131 1040 H CA -0.944 54.791 56.048 -0.521 0.000 1.183 1040 H CB 1.327 30.629 29.762 -0.768 0.000 1.637 1040 H HN 0.673 nan 8.280 nan 0.000 0.531 1041 N N 3.337 121.431 118.700 -1.010 0.000 2.511 1041 N HA 0.074 4.816 4.740 0.004 0.000 0.249 1041 N C 0.120 175.061 175.510 -0.948 0.000 0.971 1041 N CA -0.007 52.627 53.050 -0.692 0.000 0.938 1041 N CB 1.218 39.471 38.487 -0.390 0.000 1.131 1041 N HN 0.824 nan 8.380 nan 0.000 0.505 1042 T N 0.583 114.752 114.554 -0.642 0.000 2.821 1042 T HA -0.096 4.257 4.350 0.004 0.000 0.267 1042 T C 1.557 176.151 174.700 -0.176 0.000 1.046 1042 T CA 0.692 62.625 62.100 -0.278 0.000 1.139 1042 T CB -0.045 68.808 68.868 -0.025 0.000 0.871 1042 T HN 0.510 nan 8.240 nan 0.000 0.454 1043 A N 0.775 123.492 122.820 -0.171 0.000 2.281 1043 A HA 0.510 4.832 4.320 0.004 0.000 0.231 1043 A C 1.702 179.213 177.584 -0.122 0.000 1.317 1043 A CA 0.604 52.573 52.037 -0.113 0.000 0.959 1043 A CB -0.610 18.334 19.000 -0.094 0.000 0.900 1043 A HN 0.459 nan 8.150 nan 0.000 0.497 1044 S N -1.901 113.704 115.700 -0.158 0.000 2.436 1044 S HA 0.030 4.502 4.470 0.004 0.000 0.207 1044 S C 0.192 174.713 174.600 -0.132 0.000 0.847 1044 S CA 0.764 58.886 58.200 -0.131 0.000 1.623 1044 S CB -0.940 62.176 63.200 -0.140 0.000 1.267 1044 S HN 0.841 nan 8.310 nan 0.000 0.591 1045 S N 1.490 117.084 115.700 -0.177 0.000 3.356 1045 S HA -0.100 4.372 4.470 0.004 0.000 0.376 1045 S C -0.227 174.340 174.600 -0.056 0.000 0.924 1045 S CA 1.382 59.553 58.200 -0.047 0.000 1.316 1045 S CB -1.560 61.681 63.200 0.068 0.000 0.922 1045 S HN 0.763 nan 8.310 nan 0.000 0.553 1046 T N 1.377 115.770 114.554 -0.269 0.000 2.900 1046 T HA 0.753 5.105 4.350 0.004 0.000 0.295 1046 T C -1.035 173.507 174.700 -0.264 0.000 1.044 1046 T CA -0.380 61.633 62.100 -0.144 0.000 0.995 1046 T CB 0.655 69.430 68.868 -0.154 0.000 1.072 1046 T HN 0.200 nan 8.240 nan 0.000 0.473 1047 F N 2.201 122.153 119.950 0.004 0.000 2.540 1047 F HA 0.677 5.206 4.527 0.003 0.000 0.317 1047 F C 0.515 176.305 175.800 -0.016 0.000 1.104 1047 F CA -0.883 57.127 58.000 0.016 0.000 0.913 1047 F CB 1.973 40.942 39.000 -0.051 0.000 1.170 1047 F HN 0.218 nan 8.300 nan 0.000 0.450 1048 R N 1.606 122.218 120.500 0.186 0.000 2.725 1048 R HA 0.718 5.060 4.340 0.004 0.000 0.277 1048 R C -1.825 174.577 176.300 0.170 0.000 0.987 1048 R CA -1.183 55.003 56.100 0.144 0.000 0.901 1048 R CB 2.721 33.092 30.300 0.118 0.000 1.207 1048 R HN 0.342 nan 8.270 nan 0.000 0.463 1049 V N 2.979 122.993 119.914 0.167 0.000 2.350 1049 V HA 0.322 4.444 4.120 0.004 0.000 0.276 1049 V C -0.375 175.864 176.094 0.241 0.000 1.028 1049 V CA -0.583 61.831 62.300 0.189 0.000 0.860 1049 V CB 1.578 33.475 31.823 0.124 0.000 0.990 1049 V HN 0.430 nan 8.190 nan 0.000 0.453 1050 V N 4.115 124.186 119.914 0.262 0.000 2.407 1050 V HA 0.724 4.846 4.120 0.004 0.000 0.291 1050 V C 0.568 176.798 176.094 0.227 0.000 1.018 1050 V CA -0.472 61.983 62.300 0.259 0.000 0.842 1050 V CB 1.718 33.740 31.823 0.332 0.000 0.996 1050 V HN 0.887 nan 8.190 nan 0.000 0.426 1051 G N 3.473 112.386 108.800 0.188 0.000 2.368 1051 G HA2 0.636 4.598 3.960 0.004 0.000 0.320 1051 G HA3 0.636 4.598 3.960 0.004 0.000 0.320 1051 G C -0.924 174.055 174.900 0.131 0.000 1.158 1051 G CA -0.439 44.750 45.100 0.149 0.000 0.912 1051 G HN 0.555 nan 8.290 nan 0.000 0.456 1052 V N 2.053 122.039 119.914 0.120 0.000 2.628 1052 V HA 0.398 4.520 4.120 0.004 0.000 0.306 1052 V C -0.129 176.018 176.094 0.088 0.000 1.045 1052 V CA -1.316 61.045 62.300 0.103 0.000 0.905 1052 V CB 1.996 33.882 31.823 0.106 0.000 0.997 1052 V HN 0.536 nan 8.190 nan 0.000 0.436 1053 K N 3.472 123.919 120.400 0.078 0.000 2.278 1053 K HA 0.274 4.596 4.320 0.004 0.000 0.289 1053 K C 0.455 177.096 176.600 0.068 0.000 1.080 1053 K CA -0.513 55.817 56.287 0.072 0.000 0.934 1053 K CB -0.011 32.525 32.500 0.061 0.000 1.093 1053 K HN 0.557 nan 8.250 nan 0.000 0.459 1054 L N 2.313 123.580 121.223 0.073 0.000 2.721 1054 L HA -0.124 4.218 4.340 0.004 0.000 0.241 1054 L C 1.475 178.379 176.870 0.057 0.000 1.168 1054 L CA 0.877 55.757 54.840 0.066 0.000 0.866 1054 L CB -1.161 40.940 42.059 0.069 0.000 0.996 1054 L HN 0.470 nan 8.230 nan 0.000 0.451 1055 Q N 0.935 120.767 119.800 0.054 0.000 2.252 1055 Q HA 0.018 4.361 4.340 0.004 0.000 0.195 1055 Q C 0.645 176.668 176.000 0.038 0.000 0.974 1055 Q CA 1.188 57.017 55.803 0.044 0.000 0.846 1055 Q CB -0.533 28.230 28.738 0.041 0.000 0.943 1055 Q HN 0.622 nan 8.270 nan 0.000 0.516 1056 D N 0.521 120.944 120.400 0.038 0.000 2.402 1056 D HA 0.132 4.774 4.640 0.004 0.000 0.216 1056 D C -0.532 175.790 176.300 0.037 0.000 1.128 1056 D CA -0.207 53.813 54.000 0.034 0.000 0.833 1056 D CB 0.427 41.245 40.800 0.031 0.000 0.971 1056 D HN -0.082 nan 8.370 nan 0.000 0.503 1057 Q N 0.372 120.198 119.800 0.043 0.000 2.437 1057 Q HA -0.264 4.078 4.340 0.004 0.000 0.274 1057 Q C -0.680 175.348 176.000 0.048 0.000 1.165 1057 Q CA 0.830 56.662 55.803 0.047 0.000 0.925 1057 Q CB -2.359 26.404 28.738 0.042 0.000 1.327 1057 Q HN 0.681 nan 8.270 nan 0.000 0.505 1058 Q N -1.495 118.335 119.800 0.049 0.000 2.235 1058 Q HA 0.558 4.900 4.340 0.004 0.000 0.250 1058 Q C -0.228 175.810 176.000 0.062 0.000 0.909 1058 Q CA -0.847 54.986 55.803 0.050 0.000 0.910 1058 Q CB 1.604 30.369 28.738 0.045 0.000 1.223 1058 Q HN 0.034 nan 8.270 nan 0.000 0.432 1059 V N 3.527 123.480 119.914 0.065 0.000 2.470 1059 V HA -0.022 4.101 4.120 0.004 0.000 0.276 1059 V C 1.131 177.277 176.094 0.088 0.000 1.040 1059 V CA 0.040 62.388 62.300 0.081 0.000 1.008 1059 V CB 0.998 32.867 31.823 0.077 0.000 0.990 1059 V HN 0.851 nan 8.190 nan 0.000 0.477 1060 V N 3.660 123.634 119.914 0.101 0.000 3.125 1060 V HA 0.432 4.554 4.120 0.004 0.000 0.249 1060 V C 0.632 176.809 176.094 0.138 0.000 1.113 1060 V CA 0.657 63.022 62.300 0.107 0.000 1.106 1060 V CB 0.168 32.051 31.823 0.101 0.000 0.768 1060 V HN 0.601 nan 8.190 nan 0.000 0.468 1061 I N 0.816 121.479 120.570 0.154 0.000 2.752 1061 I HA 0.536 4.708 4.170 0.004 0.000 0.295 1061 I C -1.795 174.437 176.117 0.191 0.000 1.219 1061 I CA -0.468 60.948 61.300 0.193 0.000 1.030 1061 I CB 2.376 40.511 38.000 0.225 0.000 1.259 1061 I HN 0.150 nan 8.210 nan 0.000 0.423 1062 N N 6.282 125.100 118.700 0.197 0.000 2.722 1062 N HA 0.164 4.906 4.740 0.004 0.000 0.242 1062 N C -2.108 173.508 175.510 0.177 0.000 1.398 1062 N CA -0.250 52.900 53.050 0.167 0.000 0.755 1062 N CB 0.751 39.303 38.487 0.109 0.000 1.268 1062 N HN 0.517 nan 8.380 nan 0.000 0.522 1063 Y N 1.711 122.045 120.300 0.057 0.000 2.330 1063 Y HA 0.383 4.936 4.550 0.004 0.000 0.336 1063 Y C 0.269 176.151 175.900 -0.031 0.000 1.036 1063 Y CA -0.643 57.459 58.100 0.004 0.000 1.125 1063 Y CB 0.976 39.425 38.460 -0.019 0.000 1.194 1063 Y HN 0.289 nan 8.280 nan 0.000 0.469 1064 S N 7.388 122.821 115.700 -0.446 0.000 2.439 1064 S HA 0.296 4.768 4.470 0.004 0.000 0.282 1064 S C -0.134 174.285 174.600 -0.301 0.000 1.170 1064 S CA -0.926 57.111 58.200 -0.273 0.000 1.054 1064 S CB 0.096 63.148 63.200 -0.247 0.000 0.956 1064 S HN 0.759 nan 8.310 nan 0.000 0.490 1065 I N 3.635 124.183 120.570 -0.037 0.000 2.494 1065 I HA 0.372 4.544 4.170 0.004 0.000 0.289 1065 I C -0.184 175.904 176.117 -0.047 0.000 1.106 1065 I CA -0.476 60.810 61.300 -0.023 0.000 1.369 1065 I CB 0.330 38.245 38.000 -0.142 0.000 1.410 1065 I HN 0.432 nan 8.210 nan 0.000 0.523 1066 V N 7.606 127.502 119.914 -0.029 0.000 3.403 1066 V HA 0.105 4.227 4.120 0.004 0.000 0.305 1066 V C 1.658 177.742 176.094 -0.017 0.000 1.060 1066 V CA -0.320 61.964 62.300 -0.025 0.000 1.053 1066 V CB 1.562 33.377 31.823 -0.014 0.000 1.198 1066 V HN 0.918 nan 8.190 nan 0.000 0.447 1067 K N 0.797 121.191 120.400 -0.010 0.000 2.057 1067 K HA -0.078 4.244 4.320 0.004 0.000 0.207 1067 K C 1.286 177.885 176.600 -0.001 0.000 1.049 1067 K CA 1.722 58.002 56.287 -0.013 0.000 0.931 1067 K CB -0.415 32.082 32.500 -0.005 0.000 0.714 1067 K HN 0.837 nan 8.250 nan 0.000 0.440 1068 G N 1.112 109.927 108.800 0.026 0.000 3.690 1068 G HA2 0.147 4.110 3.960 0.004 0.000 0.283 1068 G HA3 0.147 4.110 3.960 0.004 0.000 0.283 1068 G C -0.027 174.918 174.900 0.074 0.000 1.057 1068 G CA -0.464 44.661 45.100 0.042 0.000 0.821 1068 G HN 0.118 nan 8.290 nan 0.000 0.526 1069 L N 0.749 122.020 121.223 0.081 0.000 2.499 1069 L HA 0.226 4.569 4.340 0.004 0.000 0.281 1069 L C -0.175 176.786 176.870 0.151 0.000 1.234 1069 L CA 0.466 55.391 54.840 0.140 0.000 0.839 1069 L CB 0.664 42.787 42.059 0.107 0.000 1.104 1069 L HN -0.122 nan 8.230 nan 0.000 0.500 1070 K N 5.109 125.645 120.400 0.228 0.000 2.507 1070 K HA 0.200 4.522 4.320 0.004 0.000 0.253 1070 K C -1.376 175.425 176.600 0.334 0.000 0.969 1070 K CA -0.305 56.116 56.287 0.223 0.000 0.908 1070 K CB 1.217 33.825 32.500 0.179 0.000 1.127 1070 K HN 0.492 nan 8.250 nan 0.000 0.437 1071 Y N 2.900 123.293 120.300 0.155 0.000 2.326 1071 Y HA 0.245 4.797 4.550 0.003 0.000 0.337 1071 Y C -0.115 175.865 175.900 0.132 0.000 1.023 1071 Y CA -0.357 57.862 58.100 0.198 0.000 1.143 1071 Y CB 0.941 39.474 38.460 0.123 0.000 1.183 1071 Y HN 0.551 nan 8.280 nan 0.000 0.485 1072 N N 5.586 124.111 118.700 -0.293 0.000 2.354 1072 N HA 0.181 4.923 4.740 0.004 0.000 0.287 1072 N C -1.610 173.589 175.510 -0.520 0.000 1.016 1072 N CA -0.597 52.281 53.050 -0.286 0.000 0.871 1072 N CB 1.413 39.860 38.487 -0.066 0.000 1.299 1072 N HN 0.801 nan 8.380 nan 0.000 0.482 1073 Q N 2.893 122.400 119.800 -0.488 0.000 2.673 1073 Q HA 0.256 4.598 4.340 0.004 0.000 0.224 1073 Q C 1.026 176.980 176.000 -0.076 0.000 1.226 1073 Q CA -0.480 54.994 55.803 -0.548 0.000 1.019 1073 Q CB 1.037 29.343 28.738 -0.720 0.000 1.312 1073 Q HN 0.697 nan 8.270 nan 0.000 0.566 1074 A N 2.257 125.127 122.820 0.083 0.000 1.884 1074 A HA -0.161 4.161 4.320 0.004 0.000 0.219 1074 A C 1.371 179.051 177.584 0.160 0.000 1.197 1074 A CA 2.199 54.331 52.037 0.158 0.000 0.637 1074 A CB -0.190 19.001 19.000 0.319 0.000 0.827 1074 A HN 0.620 nan 8.150 nan 0.000 0.450 1075 T N -6.415 108.298 114.554 0.265 0.000 2.838 1075 T HA 0.548 4.900 4.350 0.004 0.000 0.292 1075 T C -2.691 172.162 174.700 0.255 0.000 1.113 1075 T CA -1.147 61.071 62.100 0.195 0.000 1.008 1075 T CB 1.537 70.489 68.868 0.140 0.000 1.259 1075 T HN -0.071 nan 8.240 nan 0.000 0.520 1076 P HA 0.042 nan 4.420 nan 0.000 0.226 1076 P C 0.962 178.322 177.300 0.101 0.000 1.146 1076 P CA 1.202 64.394 63.100 0.154 0.000 0.773 1076 P CB -0.061 31.689 31.700 0.084 0.000 0.772 1077 T N -6.985 107.644 114.554 0.126 0.000 3.209 1077 T HA 0.292 4.645 4.350 0.004 0.000 0.295 1077 T C -0.329 174.519 174.700 0.247 0.000 0.977 1077 T CA -0.367 61.818 62.100 0.141 0.000 0.922 1077 T CB -0.683 68.273 68.868 0.146 0.000 1.152 1077 T HN -0.105 nan 8.240 nan 0.000 0.527 1078 F N 2.249 122.225 119.950 0.043 0.000 2.617 1078 F HA 0.555 5.085 4.527 0.003 0.000 0.325 1078 F C -0.799 175.108 175.800 0.180 0.000 1.179 1078 F CA -0.703 57.288 58.000 -0.014 0.000 0.965 1078 F CB 1.240 40.165 39.000 -0.125 0.000 1.232 1078 F HN 0.195 nan 8.300 nan 0.000 0.461 1079 H N 4.234 123.014 119.070 -0.482 0.000 2.731 1079 H HA 0.583 5.141 4.556 0.004 0.000 0.368 1079 H C -1.022 173.974 175.328 -0.554 0.000 1.168 1079 H CA -1.071 54.771 56.048 -0.342 0.000 1.181 1079 H CB 2.422 32.180 29.762 -0.007 0.000 1.743 1079 H HN 0.608 nan 8.280 nan 0.000 0.547 1080 Q N 1.163 120.844 119.800 -0.197 0.000 2.615 1080 Q HA 0.420 4.763 4.340 0.004 0.000 0.298 1080 Q C -1.741 174.364 176.000 0.176 0.000 1.023 1080 Q CA -1.284 54.456 55.803 -0.103 0.000 0.768 1080 Q CB 2.962 31.726 28.738 0.042 0.000 1.500 1080 Q HN 0.758 nan 8.270 nan 0.000 0.441 1081 W N -0.558 120.850 121.300 0.180 0.000 3.573 1081 W HA 0.641 5.303 4.660 0.002 0.000 0.306 1081 W C -1.894 174.761 176.519 0.227 0.000 1.227 1081 W CA -0.800 56.667 57.345 0.203 0.000 1.212 1081 W CB 1.334 30.950 29.460 0.260 0.000 1.331 1081 W HN 0.628 nan 8.180 nan 0.000 0.524 1082 R N 2.682 123.435 120.500 0.423 0.000 2.393 1082 R HA 0.197 4.539 4.340 0.004 0.000 0.310 1082 R C 0.475 177.040 176.300 0.441 0.000 0.968 1082 R CA -0.093 56.212 56.100 0.341 0.000 0.867 1082 R CB 1.666 32.092 30.300 0.210 0.000 1.124 1082 R HN 0.766 nan 8.270 nan 0.000 0.450 1083 D N 2.237 122.926 120.400 0.481 0.000 2.154 1083 D HA 0.005 4.647 4.640 0.004 0.000 0.211 1083 D C 0.816 177.288 176.300 0.286 0.000 0.977 1083 D CA 0.985 55.268 54.000 0.472 0.000 0.869 1083 D CB 0.223 41.364 40.800 0.568 0.000 1.022 1083 D HN 0.473 nan 8.370 nan 0.000 0.461 1084 A N -1.561 121.401 122.820 0.236 0.000 2.407 1084 A HA 0.245 4.567 4.320 0.004 0.000 0.220 1084 A C 0.370 178.033 177.584 0.131 0.000 2.882 1084 A CA 0.130 52.262 52.037 0.157 0.000 1.564 1084 A CB -0.446 18.633 19.000 0.132 0.000 0.204 1084 A HN 0.195 nan 8.150 nan 0.000 0.548 1085 R N -0.611 119.980 120.500 0.152 0.000 2.424 1085 R HA 0.500 4.842 4.340 0.004 0.000 0.300 1085 R C -0.234 176.122 176.300 0.093 0.000 0.730 1085 R CA 0.670 56.834 56.100 0.108 0.000 0.969 1085 R CB -0.584 29.777 30.300 0.102 0.000 1.669 1085 R HN 0.541 nan 8.270 nan 0.000 0.500 1086 Q N 0.177 120.048 119.800 0.118 0.000 2.646 1086 Q HA 0.449 4.791 4.340 0.004 0.000 0.260 1086 Q C -1.978 174.030 176.000 0.013 0.000 0.975 1086 Q CA -0.661 55.152 55.803 0.016 0.000 0.936 1086 Q CB 1.956 30.682 28.738 -0.020 0.000 1.591 1086 Q HN 0.257 nan 8.270 nan 0.000 0.412 1087 V N 3.620 123.441 119.914 -0.155 0.000 2.513 1087 V HA 0.820 4.942 4.120 0.004 0.000 0.299 1087 V C -1.695 174.179 176.094 -0.368 0.000 1.035 1087 V CA -0.139 62.083 62.300 -0.129 0.000 0.889 1087 V CB 1.126 32.925 31.823 -0.040 0.000 0.988 1087 V HN 0.758 nan 8.190 nan 0.000 0.440 1088 Y N 3.809 123.838 120.300 -0.452 0.000 2.487 1088 Y HA 0.918 5.470 4.550 0.003 0.000 0.337 1088 Y C 0.775 176.304 175.900 -0.618 0.000 1.076 1088 Y CA -0.121 57.588 58.100 -0.652 0.000 1.115 1088 Y CB 2.506 40.120 38.460 -1.409 0.000 1.235 1088 Y HN 0.994 nan 8.280 nan 0.000 0.468 1089 G N 1.511 110.142 108.800 -0.280 0.000 2.659 1089 G HA2 0.699 4.662 3.960 0.004 0.000 0.296 1089 G HA3 0.699 4.662 3.960 0.004 0.000 0.296 1089 G C -2.165 172.312 174.900 -0.706 0.000 1.369 1089 G CA -0.931 43.786 45.100 -0.638 0.000 0.937 1089 G HN 0.513 nan 8.290 nan 0.000 0.485 1090 L N 1.258 121.891 121.223 -0.983 0.000 2.372 1090 L HA 0.364 4.707 4.340 0.004 0.000 0.274 1090 L C -0.542 175.707 176.870 -1.035 0.000 0.988 1090 L CA -0.984 53.307 54.840 -0.914 0.000 0.833 1090 L CB 2.169 43.568 42.059 -1.100 0.000 1.236 1090 L HN 0.472 nan 8.230 nan 0.000 0.410 1091 N N 2.869 121.259 118.700 -0.518 0.000 2.439 1091 N HA 0.325 5.068 4.740 0.004 0.000 0.243 1091 N C -0.518 174.874 175.510 -0.195 0.000 1.088 1091 N CA -0.172 52.803 53.050 -0.126 0.000 0.940 1091 N CB 0.334 38.902 38.487 0.135 0.000 1.180 1091 N HN 0.179 nan 8.380 nan 0.000 0.505 1092 F N 1.373 121.261 119.950 -0.103 0.000 2.426 1092 F HA 0.267 4.796 4.527 0.004 0.000 0.309 1092 F C 1.738 177.430 175.800 -0.180 0.000 1.246 1092 F CA -0.114 57.759 58.000 -0.212 0.000 1.229 1092 F CB 0.527 39.372 39.000 -0.260 0.000 1.255 1092 F HN 0.554 nan 8.300 nan 0.000 0.558 1093 A N -0.039 122.657 122.820 -0.207 0.000 2.169 1093 A HA 0.346 4.668 4.320 0.004 0.000 0.210 1093 A C 0.203 177.782 177.584 -0.009 0.000 1.168 1093 A CA 0.825 52.700 52.037 -0.271 0.000 0.813 1093 A CB -0.363 18.219 19.000 -0.697 0.000 0.861 1093 A HN 0.622 nan 8.150 nan 0.000 0.481 1094 S N -2.245 113.458 115.700 0.005 0.000 2.543 1094 S HA 0.440 4.913 4.470 0.004 0.000 0.274 1094 S C -0.012 174.565 174.600 -0.039 0.000 1.149 1094 S CA -0.400 57.800 58.200 -0.000 0.000 0.866 1094 S CB 1.237 64.424 63.200 -0.023 0.000 1.111 1094 S HN 0.087 nan 8.310 nan 0.000 0.457 1095 K N 0.678 121.062 120.400 -0.028 0.000 2.063 1095 K HA -0.104 4.218 4.320 0.004 0.000 0.208 1095 K C 1.998 178.539 176.600 -0.099 0.000 1.048 1095 K CA 1.683 57.937 56.287 -0.054 0.000 0.928 1095 K CB -0.167 32.326 32.500 -0.013 0.000 0.713 1095 K HN 0.636 nan 8.250 nan 0.000 0.442 1096 E N 1.337 121.496 120.200 -0.069 0.000 2.070 1096 E HA -0.238 4.115 4.350 0.004 0.000 0.197 1096 E C 1.622 178.154 176.600 -0.113 0.000 1.004 1096 E CA 1.672 58.030 56.400 -0.070 0.000 0.805 1096 E CB 0.009 29.683 29.700 -0.044 0.000 0.744 1096 E HN 0.347 nan 8.360 nan 0.000 0.451 1097 E N -0.286 119.832 120.200 -0.135 0.000 2.204 1097 E HA -0.106 4.246 4.350 0.004 0.000 0.194 1097 E C 1.880 178.229 176.600 -0.418 0.000 0.989 1097 E CA 0.832 57.133 56.400 -0.163 0.000 0.824 1097 E CB -0.067 29.583 29.700 -0.084 0.000 0.756 1097 E HN 0.296 nan 8.360 nan 0.000 0.477 1098 A N 0.609 123.027 122.820 -0.670 0.000 1.897 1098 A HA -0.115 4.207 4.320 0.004 0.000 0.215 1098 A C 2.336 179.698 177.584 -0.371 0.000 1.181 1098 A CA 1.449 52.761 52.037 -1.208 0.000 0.620 1098 A CB -0.649 17.767 19.000 -0.974 0.000 0.821 1098 A HN 0.135 nan 8.150 nan 0.000 0.443 1099 T N 0.039 114.493 114.554 -0.166 0.000 2.746 1099 T HA -0.120 4.232 4.350 0.004 0.000 0.267 1099 T C 2.023 176.708 174.700 -0.025 0.000 1.039 1099 T CA 2.026 64.109 62.100 -0.029 0.000 1.142 1099 T CB -0.481 68.368 68.868 -0.032 0.000 0.866 1099 T HN 0.569 nan 8.240 nan 0.000 0.444 1100 T N 1.558 116.077 114.554 -0.059 0.000 2.674 1100 T HA -0.039 4.313 4.350 0.004 0.000 0.265 1100 T C 1.565 176.263 174.700 -0.002 0.000 1.039 1100 T CA 1.046 63.126 62.100 -0.034 0.000 1.150 1100 T CB -0.558 68.291 68.868 -0.031 0.000 0.864 1100 T HN 0.387 nan 8.240 nan 0.000 0.427 1101 F N 2.341 122.215 119.950 -0.127 0.000 2.216 1101 F HA -0.151 4.378 4.527 0.003 0.000 0.300 1101 F C 2.621 178.405 175.800 -0.026 0.000 1.085 1101 F CA 1.459 59.431 58.000 -0.046 0.000 1.326 1101 F CB -0.281 38.742 39.000 0.040 0.000 1.027 1101 F HN 0.215 nan 8.300 nan 0.000 0.497 1102 S N 0.095 115.919 115.700 0.207 0.000 2.371 1102 S HA -0.189 4.283 4.470 0.004 0.000 0.224 1102 S C 1.886 176.444 174.600 -0.069 0.000 1.029 1102 S CA 1.169 59.461 58.200 0.154 0.000 0.978 1102 S CB -0.799 62.635 63.200 0.390 0.000 0.833 1102 S HN 0.432 nan 8.310 nan 0.000 0.466 1103 N N 3.066 121.738 118.700 -0.047 0.000 2.104 1103 N HA 0.086 4.829 4.740 0.004 0.000 0.190 1103 N C 1.138 176.596 175.510 -0.086 0.000 1.024 1103 N CA 1.157 54.170 53.050 -0.062 0.000 0.853 1103 N CB -1.140 37.308 38.487 -0.065 0.000 1.008 1103 N HN 0.684 nan 8.380 nan 0.000 0.424 1107 F N 2.692 122.472 119.950 -0.283 0.000 2.095 1107 F HA -0.170 4.360 4.527 0.005 0.000 0.298 1107 F C 2.335 177.889 175.800 -0.411 0.000 1.104 1107 F CA 2.224 60.056 58.000 -0.279 0.000 1.232 1107 F CB -0.024 38.828 39.000 -0.246 0.000 0.987 1107 F HN 0.029 nan 8.300 nan 0.000 0.475 1108 A N 0.545 122.705 122.820 -1.100 0.000 1.940 1108 A HA -0.159 4.163 4.320 0.004 0.000 0.219 1108 A C 2.043 179.026 177.584 -1.002 0.000 1.176 1108 A CA 1.685 52.769 52.037 -1.587 0.000 0.631 1108 A CB -1.093 17.022 19.000 -1.475 0.000 0.814 1108 A HN 0.485 nan 8.150 nan 0.000 0.446 1109 L N 0.199 121.054 121.223 -0.612 0.000 2.093 1109 L HA -0.097 4.246 4.340 0.004 0.000 0.208 1109 L C 1.954 178.645 176.870 -0.298 0.000 1.085 1109 L CA 1.782 56.400 54.840 -0.371 0.000 0.755 1109 L CB -1.476 40.436 42.059 -0.245 0.000 0.904 1109 L HN 0.490 nan 8.230 nan 0.000 0.435 1110 N N -1.068 117.451 118.700 -0.302 0.000 2.043 1110 N HA -0.158 4.584 4.740 0.004 0.000 0.193 1110 N C 0.722 176.098 175.510 -0.224 0.000 1.037 1110 N CA 0.598 53.528 53.050 -0.199 0.000 0.851 1110 N CB -0.033 38.375 38.487 -0.132 0.000 1.027 1110 N HN 0.075 nan 8.380 nan 0.000 0.422 1113 N N 0.000 118.648 118.700 -0.087 0.000 1.763 1113 N HA 0.000 4.742 4.740 0.004 0.000 0.220 1113 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 1113 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 1113 N HN 0.000 nan 8.380 nan 0.000 0.667