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 3b72_1_A DATA FIRST_RESID 1001 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1001 K C 0.000 176.626 176.600 0.044 0.000 0.988 1001 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 1001 K CB 0.000 32.416 32.500 -0.139 0.000 1.064 1002 V N 5.462 125.389 119.914 0.022 0.000 2.348 1002 V HA 0.372 4.486 4.120 -0.011 0.000 0.270 1002 V C -0.100 176.041 176.094 0.079 0.000 1.037 1002 V CA -0.441 61.929 62.300 0.117 0.000 0.872 1002 V CB -0.032 31.853 31.823 0.103 0.000 1.002 1002 V HN 0.547 nan 8.190 nan 0.000 0.464 1003 F N 2.753 122.752 119.950 0.081 0.000 2.450 1003 F HA 0.509 5.039 4.527 0.005 0.000 0.339 1003 F C 1.386 177.187 175.800 0.001 0.000 1.146 1003 F CA 0.645 58.646 58.000 0.001 0.000 1.267 1003 F CB 0.681 39.627 39.000 -0.090 0.000 1.178 1003 F HN 0.552 nan 8.300 nan 0.000 0.585 1004 G N 1.780 110.652 108.800 0.120 0.000 2.572 1004 G HA2 0.169 4.122 3.960 -0.011 0.000 0.261 1004 G HA3 0.169 4.122 3.960 -0.011 0.000 0.261 1004 G C 0.811 175.633 174.900 -0.130 0.000 1.197 1004 G CA -0.552 44.583 45.100 0.058 0.000 0.870 1004 G HN 0.785 nan 8.290 nan 0.000 0.548 1005 R N -0.219 120.194 120.500 -0.145 0.000 2.070 1005 R HA -0.105 4.229 4.340 -0.011 0.000 0.233 1005 R C 2.320 178.501 176.300 -0.198 0.000 1.137 1005 R CA 2.006 57.905 56.100 -0.336 0.000 0.945 1005 R CB -0.664 29.691 30.300 0.092 0.000 0.845 1005 R HN 0.523 nan 8.270 nan 0.000 0.430 1006 c N 0.777 119.344 118.600 -0.055 0.000 2.446 1006 c HA 0.002 4.566 4.570 -0.011 0.000 0.279 1006 c C 2.495 176.571 174.090 -0.024 0.000 1.366 1006 c CA 0.585 56.898 56.329 -0.026 0.000 1.763 1006 c CB -0.709 41.804 42.510 0.005 0.000 1.929 1006 c HN 0.649 nan 8.230 nan 0.000 0.509 1007 E N 0.633 120.835 120.200 0.003 0.000 2.106 1007 E HA -0.215 4.129 4.350 -0.011 0.000 0.192 1007 E C 2.035 178.702 176.600 0.113 0.000 0.984 1007 E CA 0.961 57.417 56.400 0.092 0.000 0.806 1007 E CB -0.112 29.677 29.700 0.148 0.000 0.750 1007 E HN 0.521 nan 8.360 nan 0.000 0.458 1008 L N 0.711 121.898 121.223 -0.060 0.000 2.109 1008 L HA 0.030 4.364 4.340 -0.011 0.000 0.207 1008 L C 2.260 178.974 176.870 -0.260 0.000 1.086 1008 L CA 1.908 56.526 54.840 -0.369 0.000 0.760 1008 L CB -0.623 41.050 42.059 -0.643 0.000 0.910 1008 L HN 0.150 nan 8.230 nan 0.000 0.437 1009 A N -0.249 122.465 122.820 -0.175 0.000 1.908 1009 A HA -0.182 4.131 4.320 -0.011 0.000 0.218 1009 A C 2.459 180.005 177.584 -0.063 0.000 1.181 1009 A CA 2.017 54.001 52.037 -0.088 0.000 0.627 1009 A CB -1.212 17.770 19.000 -0.028 0.000 0.818 1009 A HN 0.565 nan 8.150 nan 0.000 0.445 1010 A N -0.308 122.485 122.820 -0.044 0.000 1.902 1010 A HA 0.166 4.480 4.320 -0.011 0.000 0.217 1010 A C 2.514 180.072 177.584 -0.044 0.000 1.181 1010 A CA 2.145 54.164 52.037 -0.029 0.000 0.623 1010 A CB -1.007 17.990 19.000 -0.006 0.000 0.818 1010 A HN 1.077 nan 8.150 nan 0.000 0.443 1011 A N -0.581 122.216 122.820 -0.038 0.000 1.898 1011 A HA -0.095 4.219 4.320 -0.011 0.000 0.216 1011 A C 2.261 179.837 177.584 -0.013 0.000 1.181 1011 A CA 1.764 53.793 52.037 -0.014 0.000 0.620 1011 A CB -0.541 18.465 19.000 0.010 0.000 0.819 1011 A HN 0.524 nan 8.150 nan 0.000 0.442 1012 M N -0.816 118.717 119.600 -0.111 0.000 2.117 1012 M HA -0.168 4.306 4.480 -0.011 0.000 0.262 1012 M C 2.273 178.502 176.300 -0.119 0.000 1.065 1012 M CA 2.045 57.256 55.300 -0.148 0.000 1.114 1012 M CB -0.312 32.163 32.600 -0.208 0.000 1.361 1012 M HN 0.483 nan 8.290 nan 0.000 0.408 1013 K N 0.667 121.016 120.400 -0.085 0.000 2.026 1013 K HA -0.220 4.093 4.320 -0.011 0.000 0.208 1013 K C 2.125 178.677 176.600 -0.080 0.000 1.048 1013 K CA 1.639 57.888 56.287 -0.063 0.000 0.929 1013 K CB -0.155 32.323 32.500 -0.036 0.000 0.713 1013 K HN 0.171 nan 8.250 nan 0.000 0.439 1014 R N -0.272 120.160 120.500 -0.114 0.000 2.127 1014 R HA -0.158 4.175 4.340 -0.011 0.000 0.238 1014 R C 1.292 177.443 176.300 -0.248 0.000 1.134 1014 R CA 1.917 57.907 56.100 -0.183 0.000 0.975 1014 R CB -0.238 29.916 30.300 -0.245 0.000 0.865 1014 R HN 0.422 nan 8.270 nan 0.000 0.447 1015 H N -1.456 117.541 119.070 -0.121 0.000 2.547 1015 H HA 0.190 4.738 4.556 -0.012 0.000 0.266 1015 H C 0.754 175.978 175.328 -0.173 0.000 0.988 1015 H CA 0.610 56.569 56.048 -0.149 0.000 1.147 1015 H CB 0.764 30.410 29.762 -0.193 0.000 1.365 1015 H HN 0.581 nan 8.280 nan 0.000 0.589 1016 G N 0.390 109.153 108.800 -0.061 0.000 2.132 1016 G HA2 -0.261 3.693 3.960 -0.011 0.000 0.228 1016 G HA3 -0.261 3.693 3.960 -0.011 0.000 0.228 1016 G C 0.819 175.661 174.900 -0.096 0.000 1.000 1016 G CA 0.290 45.363 45.100 -0.046 0.000 0.693 1016 G HN 0.439 nan 8.290 nan 0.000 0.515 1017 L N 0.665 121.751 121.223 -0.229 0.000 2.375 1017 L HA 0.139 4.473 4.340 -0.011 0.000 0.215 1017 L C 1.180 177.933 176.870 -0.196 0.000 1.108 1017 L CA 0.661 55.218 54.840 -0.472 0.000 0.830 1017 L CB -0.165 41.355 42.059 -0.897 0.000 0.959 1017 L HN 0.527 nan 8.230 nan 0.000 0.457 1018 D N 0.389 120.768 120.400 -0.034 0.000 2.434 1018 D HA -0.109 4.524 4.640 -0.011 0.000 0.252 1018 D C 0.183 176.589 176.300 0.177 0.000 1.185 1018 D CA 0.116 54.185 54.000 0.115 0.000 0.886 1018 D CB 0.440 41.285 40.800 0.074 0.000 1.148 1018 D HN 0.085 nan 8.370 nan 0.000 0.483 1019 N N 0.268 119.126 118.700 0.264 0.000 2.778 1019 N HA -0.276 4.458 4.740 -0.011 0.000 0.249 1019 N C -0.467 175.184 175.510 0.235 0.000 1.069 1019 N CA 0.476 53.656 53.050 0.216 0.000 0.831 1019 N CB -2.113 36.441 38.487 0.111 0.000 1.142 1019 N HN 0.671 nan 8.380 nan 0.000 0.573 1020 Y N 2.682 123.118 120.300 0.226 0.000 2.650 1020 Y HA -0.006 4.539 4.550 -0.010 0.000 0.331 1020 Y C 1.333 177.428 175.900 0.326 0.000 1.165 1020 Y CA 0.485 58.702 58.100 0.194 0.000 1.473 1020 Y CB 0.414 38.909 38.460 0.057 0.000 1.224 1020 Y HN 0.037 nan 8.280 nan 0.000 0.533 1021 R N 3.923 124.282 120.500 -0.236 0.000 3.610 1021 R HA -0.237 4.097 4.340 -0.011 0.000 0.274 1021 R C 0.996 177.329 176.300 0.054 0.000 1.123 1021 R CA 1.019 57.098 56.100 -0.035 0.000 0.747 1021 R CB -2.209 28.195 30.300 0.173 0.000 1.149 1021 R HN 1.374 nan 8.270 nan 0.000 0.471 1022 G N -1.434 107.365 108.800 -0.002 0.000 2.157 1022 G HA2 -0.359 3.594 3.960 -0.011 0.000 0.248 1022 G HA3 -0.359 3.594 3.960 -0.011 0.000 0.248 1022 G C -0.228 174.533 174.900 -0.231 0.000 0.979 1022 G CA 0.412 45.431 45.100 -0.135 0.000 0.650 1022 G HN 0.397 nan 8.290 nan 0.000 0.529 1023 Y N 2.357 122.717 120.300 0.100 0.000 2.404 1023 Y HA 0.526 5.069 4.550 -0.011 0.000 0.344 1023 Y C 1.229 177.228 175.900 0.166 0.000 0.970 1023 Y CA -0.229 57.890 58.100 0.032 0.000 1.180 1023 Y CB 1.151 39.464 38.460 -0.245 0.000 1.138 1023 Y HN 0.380 nan 8.280 nan 0.000 0.510 1024 S N 2.548 118.372 115.700 0.207 0.000 2.576 1024 S HA -0.041 4.423 4.470 -0.011 0.000 0.272 1024 S C 1.179 175.958 174.600 0.298 0.000 1.352 1024 S CA -0.733 57.598 58.200 0.218 0.000 1.021 1024 S CB 0.742 64.031 63.200 0.148 0.000 0.887 1024 S HN 0.766 nan 8.310 nan 0.000 0.542 1025 L N 3.002 124.392 121.223 0.280 0.000 2.081 1025 L HA 0.055 4.389 4.340 -0.011 0.000 0.212 1025 L C 2.377 179.405 176.870 0.263 0.000 1.080 1025 L CA 2.447 57.466 54.840 0.298 0.000 0.754 1025 L CB -1.565 40.593 42.059 0.166 0.000 0.893 1025 L HN 1.008 nan 8.230 nan 0.000 0.433 1026 G N -0.993 107.942 108.800 0.225 0.000 2.432 1026 G HA2 -0.288 3.666 3.960 -0.011 0.000 0.219 1026 G HA3 -0.288 3.666 3.960 -0.011 0.000 0.219 1026 G C 1.483 176.500 174.900 0.194 0.000 1.135 1026 G CA 0.693 45.945 45.100 0.253 0.000 0.767 1026 G HN 0.483 nan 8.290 nan 0.000 0.550 1027 N N 0.264 119.055 118.700 0.151 0.000 2.104 1027 N HA -0.135 4.599 4.740 -0.011 0.000 0.190 1027 N C 1.956 177.357 175.510 -0.182 0.000 1.024 1027 N CA 1.312 54.397 53.050 0.059 0.000 0.853 1027 N CB -0.285 38.175 38.487 -0.047 0.000 1.008 1027 N HN 0.599 nan 8.380 nan 0.000 0.424 1028 W N 0.963 122.209 121.300 -0.091 0.000 2.418 1028 W HA 0.005 4.658 4.660 -0.011 0.000 0.292 1028 W C 2.332 178.721 176.519 -0.217 0.000 1.213 1028 W CA -0.031 57.167 57.345 -0.245 0.000 1.283 1028 W CB -0.572 28.747 29.460 -0.236 0.000 1.119 1028 W HN -0.191 nan 8.180 nan 0.000 0.542 1029 V N -0.490 119.466 119.914 0.070 0.000 2.358 1029 V HA -0.323 3.791 4.120 -0.011 0.000 0.246 1029 V C 2.186 178.139 176.094 -0.235 0.000 1.047 1029 V CA 1.706 64.008 62.300 0.003 0.000 1.035 1029 V CB -1.179 30.703 31.823 0.098 0.000 0.658 1029 V HN 0.401 nan 8.190 nan 0.000 0.452 1030 c N 0.478 118.763 118.600 -0.525 0.000 2.413 1030 c HA -0.155 4.409 4.570 -0.011 0.000 0.276 1030 c C 3.109 176.909 174.090 -0.483 0.000 1.236 1030 c CA 1.029 56.732 56.329 -1.044 0.000 1.735 1030 c CB -1.219 40.871 42.510 -0.700 0.000 2.031 1030 c HN 0.587 nan 8.230 nan 0.000 0.474 1031 A N 0.405 123.109 122.820 -0.194 0.000 1.883 1031 A HA 0.038 4.352 4.320 -0.011 0.000 0.217 1031 A C 2.498 179.982 177.584 -0.166 0.000 1.186 1031 A CA 2.493 54.457 52.037 -0.122 0.000 0.624 1031 A CB -1.295 17.510 19.000 -0.325 0.000 0.822 1031 A HN 0.897 nan 8.150 nan 0.000 0.444 1032 A N -0.306 122.419 122.820 -0.158 0.000 1.933 1032 A HA -0.169 4.145 4.320 -0.011 0.000 0.218 1032 A C 2.062 179.527 177.584 -0.198 0.000 1.175 1032 A CA 2.460 54.459 52.037 -0.062 0.000 0.628 1032 A CB -0.422 18.632 19.000 0.089 0.000 0.814 1032 A HN 0.466 nan 8.150 nan 0.000 0.444 1033 K N -0.368 119.725 120.400 -0.510 0.000 2.009 1033 K HA -0.120 4.193 4.320 -0.011 0.000 0.210 1033 K C 1.321 177.436 176.600 -0.809 0.000 1.049 1033 K CA 1.963 57.564 56.287 -1.143 0.000 0.929 1033 K CB -0.722 30.851 32.500 -1.545 0.000 0.714 1033 K HN 0.377 nan 8.250 nan 0.000 0.440 1034 F N 1.231 121.000 119.950 -0.302 0.000 2.512 1034 F HA 0.102 4.624 4.527 -0.008 0.000 0.296 1034 F C 2.113 177.858 175.800 -0.092 0.000 1.110 1034 F CA 0.657 58.559 58.000 -0.163 0.000 1.446 1034 F CB -0.106 38.823 39.000 -0.118 0.000 1.092 1034 F HN 0.093 nan 8.300 nan 0.000 0.554 1035 E N -0.297 119.934 120.200 0.053 0.000 2.112 1035 E HA -0.079 4.264 4.350 -0.011 0.000 0.190 1035 E C 1.907 178.530 176.600 0.037 0.000 0.979 1035 E CA 1.633 58.082 56.400 0.081 0.000 0.814 1035 E CB -0.225 29.541 29.700 0.110 0.000 0.762 1035 E HN 0.427 nan 8.360 nan 0.000 0.460 1036 S N -1.034 114.651 115.700 -0.025 0.000 2.817 1036 S HA 0.091 4.555 4.470 -0.011 0.000 0.262 1036 S C 0.496 175.061 174.600 -0.058 0.000 1.051 1036 S CA 0.047 58.244 58.200 -0.006 0.000 1.185 1036 S CB 0.277 63.504 63.200 0.045 0.000 1.152 1036 S HN 0.026 nan 8.310 nan 0.000 0.653 1037 N N 1.164 119.738 118.700 -0.210 0.000 2.725 1037 N HA -0.210 4.523 4.740 -0.011 0.000 0.249 1037 N C -0.465 174.918 175.510 -0.211 0.000 1.103 1037 N CA 0.983 53.826 53.050 -0.344 0.000 0.707 1037 N CB -2.232 36.163 38.487 -0.154 0.000 1.043 1037 N HN 0.610 nan 8.380 nan 0.000 0.553 1038 F N -3.613 116.327 119.950 -0.017 0.000 2.953 1038 F HA -0.260 4.259 4.527 -0.013 0.000 0.292 1038 F C 0.787 176.660 175.800 0.122 0.000 0.747 1038 F CA 0.597 58.619 58.000 0.036 0.000 1.222 1038 F CB -2.168 36.877 39.000 0.076 0.000 1.457 1038 F HN 0.343 nan 8.300 nan 0.000 0.383 1039 N N 1.040 119.873 118.700 0.221 0.000 2.462 1039 N HA 0.263 4.996 4.740 -0.011 0.000 0.242 1039 N C 1.230 176.839 175.510 0.165 0.000 1.010 1039 N CA 0.663 53.820 53.050 0.178 0.000 0.939 1039 N CB 1.111 39.661 38.487 0.104 0.000 1.127 1039 N HN 0.243 nan 8.380 nan 0.000 0.509 1040 T N 0.826 115.501 114.554 0.201 0.000 2.929 1040 T HA -0.148 4.196 4.350 -0.011 0.000 0.271 1040 T C 1.039 175.817 174.700 0.129 0.000 1.085 1040 T CA 1.226 63.428 62.100 0.171 0.000 1.125 1040 T CB -0.087 68.901 68.868 0.201 0.000 0.874 1040 T HN 0.567 nan 8.240 nan 0.000 0.494 1041 Q N 0.831 120.697 119.800 0.110 0.000 2.403 1041 Q HA 0.422 4.755 4.340 -0.011 0.000 0.203 1041 Q C 0.952 177.001 176.000 0.080 0.000 0.932 1041 Q CA -0.039 55.819 55.803 0.093 0.000 0.945 1041 Q CB 0.006 28.787 28.738 0.072 0.000 1.045 1041 Q HN 0.721 nan 8.270 nan 0.000 0.511 1042 A N 1.897 124.761 122.820 0.074 0.000 2.540 1042 A HA 0.232 4.545 4.320 -0.011 0.000 0.239 1042 A C 0.407 177.997 177.584 0.010 0.000 1.061 1042 A CA 0.374 52.436 52.037 0.042 0.000 0.758 1042 A CB 0.085 19.113 19.000 0.045 0.000 0.991 1042 A HN 0.235 nan 8.150 nan 0.000 0.502 1043 T N 0.440 114.965 114.554 -0.047 0.000 2.909 1043 T HA 0.698 5.042 4.350 -0.011 0.000 0.299 1043 T C -0.984 173.626 174.700 -0.150 0.000 1.073 1043 T CA -1.076 60.915 62.100 -0.182 0.000 0.999 1043 T CB 1.586 70.313 68.868 -0.234 0.000 1.098 1043 T HN 0.570 nan 8.240 nan 0.000 0.477 1044 N N 1.075 119.657 118.700 -0.197 0.000 2.478 1044 N HA 0.341 5.075 4.740 -0.011 0.000 0.291 1044 N C -1.145 174.293 175.510 -0.120 0.000 1.090 1044 N CA -0.726 52.257 53.050 -0.111 0.000 0.911 1044 N CB 2.920 41.376 38.487 -0.053 0.000 1.546 1044 N HN 0.585 nan 8.380 nan 0.000 0.500 1045 R N 1.192 121.642 120.500 -0.084 0.000 2.543 1045 R HA 0.239 4.573 4.340 -0.011 0.000 0.277 1045 R C -0.027 176.254 176.300 -0.032 0.000 1.074 1045 R CA 0.185 56.249 56.100 -0.060 0.000 1.076 1045 R CB 0.279 30.556 30.300 -0.039 0.000 0.993 1045 R HN 0.534 nan 8.270 nan 0.000 0.459 1046 N N 0.015 118.703 118.700 -0.020 0.000 2.477 1046 N HA 0.101 4.834 4.740 -0.011 0.000 0.284 1046 N C 0.540 176.047 175.510 -0.005 0.000 1.182 1046 N CA -0.055 52.992 53.050 -0.005 0.000 0.949 1046 N CB 1.471 39.962 38.487 0.007 0.000 1.204 1046 N HN 0.731 nan 8.380 nan 0.000 0.526 1047 T N -2.454 112.099 114.554 -0.001 0.000 2.881 1047 T HA -0.177 4.167 4.350 -0.011 0.000 0.270 1047 T C 1.012 175.708 174.700 -0.007 0.000 1.068 1047 T CA 1.236 63.334 62.100 -0.003 0.000 1.131 1047 T CB -0.292 68.576 68.868 0.001 0.000 0.871 1047 T HN 0.643 nan 8.240 nan 0.000 0.479 1048 D N 0.934 121.329 120.400 -0.008 0.000 2.349 1048 D HA 0.230 4.863 4.640 -0.011 0.000 0.224 1048 D C 1.671 177.956 176.300 -0.025 0.000 1.029 1048 D CA 0.615 54.604 54.000 -0.018 0.000 0.879 1048 D CB -0.683 40.104 40.800 -0.022 0.000 0.906 1048 D HN 0.613 nan 8.370 nan 0.000 0.528 1049 G N 0.046 108.836 108.800 -0.017 0.000 2.213 1049 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.236 1049 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.236 1049 G C 0.513 175.407 174.900 -0.010 0.000 0.991 1049 G CA 0.387 45.477 45.100 -0.016 0.000 0.629 1049 G HN 0.821 nan 8.290 nan 0.000 0.517 1050 S N -0.242 115.452 115.700 -0.011 0.000 2.617 1050 S HA 0.694 5.158 4.470 -0.011 0.000 0.259 1050 S C 0.062 174.675 174.600 0.023 0.000 1.301 1050 S CA 0.852 59.060 58.200 0.013 0.000 0.984 1050 S CB 1.802 65.004 63.200 0.004 0.000 0.954 1050 S HN 0.759 nan 8.310 nan 0.000 0.572 1051 T N 1.180 115.773 114.554 0.065 0.000 2.900 1051 T HA 0.477 4.821 4.350 -0.011 0.000 0.295 1051 T C -1.521 173.129 174.700 -0.084 0.000 1.044 1051 T CA -0.704 61.350 62.100 -0.077 0.000 0.995 1051 T CB 1.444 70.189 68.868 -0.204 0.000 1.072 1051 T HN 0.618 nan 8.240 nan 0.000 0.473 1052 D N 1.248 121.526 120.400 -0.203 0.000 2.175 1052 D HA 0.457 5.091 4.640 -0.011 0.000 0.248 1052 D C -0.968 175.166 176.300 -0.277 0.000 1.047 1052 D CA 0.028 53.987 54.000 -0.069 0.000 0.883 1052 D CB 1.130 41.934 40.800 0.006 0.000 1.180 1052 D HN 0.424 nan 8.370 nan 0.000 0.438 1053 Y N -0.003 120.352 120.300 0.091 0.000 2.406 1053 Y HA 0.508 5.051 4.550 -0.012 0.000 0.340 1053 Y C 0.958 176.906 175.900 0.081 0.000 0.975 1053 Y CA -0.386 57.761 58.100 0.078 0.000 1.056 1053 Y CB 2.269 40.772 38.460 0.072 0.000 1.210 1053 Y HN 0.650 nan 8.280 nan 0.000 0.448 1054 G N 1.556 110.478 108.800 0.203 0.000 2.698 1054 G HA2 -0.239 3.715 3.960 -0.011 0.000 0.225 1054 G HA3 -0.239 3.715 3.960 -0.011 0.000 0.225 1054 G C 0.687 175.658 174.900 0.118 0.000 1.345 1054 G CA -0.259 44.934 45.100 0.154 0.000 0.871 1054 G HN 1.095 nan 8.290 nan 0.000 0.540 1055 I N -2.036 118.587 120.570 0.088 0.000 2.454 1055 I HA 0.146 4.309 4.170 -0.011 0.000 0.254 1055 I C 1.869 178.018 176.117 0.054 0.000 1.156 1055 I CA 1.648 62.987 61.300 0.064 0.000 1.433 1055 I CB -0.272 37.729 38.000 0.002 0.000 1.082 1055 I HN 0.276 nan 8.210 nan 0.000 0.432 1056 L N 1.043 122.319 121.223 0.088 0.000 3.066 1056 L HA 0.263 4.597 4.340 -0.011 0.000 0.265 1056 L C -0.032 177.046 176.870 0.346 0.000 1.232 1056 L CA -0.211 54.717 54.840 0.146 0.000 1.031 1056 L CB 0.113 42.222 42.059 0.082 0.000 1.379 1056 L HN 0.199 nan 8.230 nan 0.000 0.563 1057 Q N 1.162 121.102 119.800 0.233 0.000 2.431 1057 Q HA -0.184 4.150 4.340 -0.011 0.000 0.344 1057 Q C -0.184 175.956 176.000 0.234 0.000 1.384 1057 Q CA 1.028 56.958 55.803 0.211 0.000 0.984 1057 Q CB -1.521 27.330 28.738 0.187 0.000 1.204 1057 Q HN 0.511 nan 8.270 nan 0.000 0.392 1058 I N 1.030 121.748 120.570 0.248 0.000 2.474 1058 I HA 0.092 4.256 4.170 -0.011 0.000 0.287 1058 I C 1.209 177.515 176.117 0.316 0.000 1.048 1058 I CA -0.026 61.401 61.300 0.210 0.000 1.383 1058 I CB 0.689 38.785 38.000 0.159 0.000 1.412 1058 I HN 0.168 nan 8.210 nan 0.000 0.531 1059 N N 3.525 122.442 118.700 0.362 0.000 2.498 1059 N HA 0.071 4.805 4.740 -0.011 0.000 0.287 1059 N C 0.831 176.562 175.510 0.369 0.000 1.097 1059 N CA -0.209 53.055 53.050 0.357 0.000 0.973 1059 N CB 1.534 40.202 38.487 0.302 0.000 1.153 1059 N HN 0.682 nan 8.380 nan 0.000 0.472 1060 S N 2.743 118.611 115.700 0.281 0.000 2.561 1060 S HA -0.051 4.412 4.470 -0.011 0.000 0.225 1060 S C 1.651 176.248 174.600 -0.005 0.000 0.977 1060 S CA 0.152 58.451 58.200 0.165 0.000 0.926 1060 S CB 0.095 63.421 63.200 0.211 0.000 0.769 1060 S HN 0.594 nan 8.310 nan 0.000 0.533 1061 R N 0.630 121.085 120.500 -0.075 0.000 2.092 1061 R HA 0.105 4.439 4.340 -0.011 0.000 0.231 1061 R C 1.102 177.022 176.300 -0.632 0.000 1.119 1061 R CA 1.499 57.381 56.100 -0.364 0.000 0.970 1061 R CB -0.665 29.406 30.300 -0.381 0.000 0.864 1061 R HN 0.660 nan 8.270 nan 0.000 0.440 1062 W N -2.989 118.099 121.300 -0.352 0.000 2.871 1062 W HA 0.221 4.875 4.660 -0.011 0.000 0.267 1062 W C 1.156 177.265 176.519 -0.682 0.000 1.180 1062 W CA -0.543 56.370 57.345 -0.720 0.000 1.463 1062 W CB 0.048 28.676 29.460 -1.387 0.000 0.966 1062 W HN 0.003 nan 8.180 nan 0.000 0.605 1063 W N -0.672 120.741 121.300 0.188 0.000 2.792 1063 W HA 0.237 4.890 4.660 -0.010 0.000 0.262 1063 W C 0.699 177.248 176.519 0.050 0.000 1.212 1063 W CA -0.007 57.409 57.345 0.118 0.000 1.433 1063 W CB -0.057 29.461 29.460 0.096 0.000 1.004 1063 W HN -0.333 nan 8.180 nan 0.000 0.608 1064 c N -0.553 118.169 118.600 0.203 0.000 3.090 1064 c HA 0.659 5.222 4.570 -0.011 0.000 0.305 1064 c C -0.599 173.484 174.090 -0.012 0.000 1.292 1064 c CA -1.351 55.019 56.329 0.067 0.000 1.482 1064 c CB 0.911 43.424 42.510 0.005 0.000 1.897 1064 c HN 0.169 nan 8.230 nan 0.000 0.469 1065 N N 0.935 119.605 118.700 -0.050 0.000 2.426 1065 N HA 0.465 5.198 4.740 -0.011 0.000 0.275 1065 N C 0.113 175.563 175.510 -0.100 0.000 1.019 1065 N CA -0.023 52.991 53.050 -0.060 0.000 0.941 1065 N CB 0.976 39.436 38.487 -0.045 0.000 1.123 1065 N HN 0.854 nan 8.380 nan 0.000 0.486 1066 D N 2.068 122.426 120.400 -0.071 0.000 2.469 1066 D HA 0.196 4.830 4.640 -0.011 0.000 0.215 1066 D C 1.103 177.398 176.300 -0.009 0.000 1.154 1066 D CA 0.130 54.094 54.000 -0.058 0.000 0.832 1066 D CB -0.371 40.439 40.800 0.017 0.000 1.008 1066 D HN 0.694 nan 8.370 nan 0.000 0.506 1067 G N 2.125 110.913 108.800 -0.018 0.000 2.189 1067 G HA2 -0.397 3.557 3.960 -0.011 0.000 0.267 1067 G HA3 -0.397 3.557 3.960 -0.011 0.000 0.267 1067 G C 0.895 175.791 174.900 -0.006 0.000 0.975 1067 G CA 0.601 45.693 45.100 -0.013 0.000 0.644 1067 G HN 0.658 nan 8.290 nan 0.000 0.537 1068 R N -0.888 119.615 120.500 0.005 0.000 2.642 1068 R HA 0.412 4.746 4.340 -0.011 0.000 0.435 1068 R C -0.406 175.891 176.300 -0.005 0.000 1.046 1068 R CA 0.218 56.321 56.100 0.004 0.000 1.103 1068 R CB 0.027 30.340 30.300 0.021 0.000 1.425 1068 R HN 0.147 nan 8.270 nan 0.000 0.586 1069 T N 2.951 117.492 114.554 -0.022 0.000 3.154 1069 T HA 0.334 4.678 4.350 -0.011 0.000 0.381 1069 T C -2.603 172.047 174.700 -0.083 0.000 1.368 1069 T CA -1.558 60.513 62.100 -0.048 0.000 1.155 1069 T CB 1.467 70.306 68.868 -0.048 0.000 1.120 1069 T HN 0.046 nan 8.240 nan 0.000 0.570 1070 P HA 0.204 nan 4.420 nan 0.000 0.266 1070 P C 1.167 178.393 177.300 -0.122 0.000 1.193 1070 P CA 0.770 63.820 63.100 -0.082 0.000 0.770 1070 P CB 0.313 31.976 31.700 -0.063 0.000 0.836 1071 G N 1.205 109.931 108.800 -0.123 0.000 2.187 1071 G HA2 -0.253 3.700 3.960 -0.011 0.000 0.261 1071 G HA3 -0.253 3.700 3.960 -0.011 0.000 0.261 1071 G C 0.395 175.144 174.900 -0.252 0.000 1.000 1071 G CA 0.506 45.510 45.100 -0.161 0.000 0.718 1071 G HN 0.827 nan 8.290 nan 0.000 0.519 1072 S N -0.728 114.830 115.700 -0.236 0.000 2.669 1072 S HA 0.834 5.297 4.470 -0.011 0.000 0.270 1072 S C 0.563 174.997 174.600 -0.277 0.000 1.225 1072 S CA -0.674 57.327 58.200 -0.332 0.000 0.991 1072 S CB 1.861 64.914 63.200 -0.244 0.000 0.987 1072 S HN 0.488 nan 8.310 nan 0.000 0.552 1073 R N 0.522 120.825 120.500 -0.328 0.000 2.875 1073 R HA 0.468 4.801 4.340 -0.011 0.000 0.251 1073 R C -0.785 175.460 176.300 -0.092 0.000 1.123 1073 R CA -0.803 55.207 56.100 -0.150 0.000 1.064 1073 R CB 0.323 30.613 30.300 -0.017 0.000 1.205 1073 R HN 0.773 nan 8.270 nan 0.000 0.503 1074 N N 1.200 119.885 118.700 -0.025 0.000 2.703 1074 N HA 0.161 4.894 4.740 -0.011 0.000 0.283 1074 N C 0.330 175.878 175.510 0.064 0.000 1.851 1074 N CA -0.028 53.034 53.050 0.020 0.000 0.826 1074 N CB 0.156 38.647 38.487 0.006 0.000 1.239 1074 N HN 0.534 nan 8.380 nan 0.000 0.495 1075 L N -0.732 120.541 121.223 0.084 0.000 2.275 1075 L HA -0.023 4.310 4.340 -0.011 0.000 0.215 1075 L C 1.240 178.245 176.870 0.226 0.000 1.119 1075 L CA 0.757 55.677 54.840 0.133 0.000 0.790 1075 L CB -0.084 42.008 42.059 0.055 0.000 0.919 1075 L HN 0.435 nan 8.230 nan 0.000 0.443 1076 c N -0.351 118.407 118.600 0.263 0.000 2.697 1076 c HA 0.141 4.704 4.570 -0.011 0.000 0.267 1076 c C 1.299 175.445 174.090 0.095 0.000 1.278 1076 c CA -0.409 56.029 56.329 0.181 0.000 1.708 1076 c CB -1.767 40.851 42.510 0.180 0.000 1.860 1076 c HN 0.686 nan 8.230 nan 0.000 0.589 1077 N N 0.848 119.597 118.700 0.082 0.000 2.740 1077 N HA -0.186 4.548 4.740 -0.011 0.000 0.248 1077 N C -0.579 174.946 175.510 0.025 0.000 1.062 1077 N CA 1.087 54.163 53.050 0.043 0.000 0.704 1077 N CB -1.155 37.355 38.487 0.038 0.000 0.968 1077 N HN 0.776 nan 8.380 nan 0.000 0.547 1078 I N -4.689 115.894 120.570 0.021 0.000 2.994 1078 I HA 0.714 4.878 4.170 -0.011 0.000 0.306 1078 I C -2.618 173.481 176.117 -0.031 0.000 1.195 1078 I CA -2.385 58.913 61.300 -0.004 0.000 1.001 1078 I CB 2.513 40.510 38.000 -0.006 0.000 1.244 1078 I HN -0.258 nan 8.210 nan 0.000 0.437 1079 P HA 0.126 nan 4.420 nan 0.000 0.271 1079 P C 0.478 177.686 177.300 -0.152 0.000 1.216 1079 P CA -0.156 62.892 63.100 -0.087 0.000 0.776 1079 P CB 1.053 32.713 31.700 -0.066 0.000 0.881 1080 c N 1.559 119.986 118.600 -0.288 0.000 2.422 1080 c HA -0.126 4.438 4.570 -0.011 0.000 0.279 1080 c C 2.932 176.757 174.090 -0.441 0.000 1.305 1080 c CA 1.704 57.690 56.329 -0.572 0.000 1.757 1080 c CB -1.880 39.788 42.510 -1.403 0.000 1.962 1080 c HN 0.717 nan 8.230 nan 0.000 0.499 1081 S N 1.901 117.448 115.700 -0.255 0.000 2.419 1081 S HA -0.101 4.363 4.470 -0.011 0.000 0.233 1081 S C 1.889 176.466 174.600 -0.038 0.000 1.016 1081 S CA 1.301 59.452 58.200 -0.083 0.000 0.974 1081 S CB -0.475 62.704 63.200 -0.035 0.000 0.786 1081 S HN 0.641 nan 8.310 nan 0.000 0.492 1082 A N 1.645 124.432 122.820 -0.055 0.000 2.070 1082 A HA 0.213 4.527 4.320 -0.011 0.000 0.220 1082 A C 2.078 179.657 177.584 -0.009 0.000 1.159 1082 A CA 1.018 53.040 52.037 -0.026 0.000 0.656 1082 A CB -0.721 18.259 19.000 -0.032 0.000 0.800 1082 A HN 0.598 nan 8.150 nan 0.000 0.453 1083 L N -0.770 120.448 121.223 -0.008 0.000 2.599 1083 L HA 0.098 4.432 4.340 -0.011 0.000 0.230 1083 L C 1.381 178.303 176.870 0.087 0.000 1.141 1083 L CA 0.129 54.992 54.840 0.038 0.000 0.877 1083 L CB -0.111 41.990 42.059 0.070 0.000 1.009 1083 L HN 0.355 nan 8.230 nan 0.000 0.447 1084 L N -1.864 119.410 121.223 0.085 0.000 2.693 1084 L HA 0.157 4.490 4.340 -0.011 0.000 0.235 1084 L C 1.300 178.221 176.870 0.086 0.000 1.127 1084 L CA -0.113 54.792 54.840 0.109 0.000 0.914 1084 L CB 0.332 42.467 42.059 0.127 0.000 1.193 1084 L HN 0.075 nan 8.230 nan 0.000 0.502 1085 S N 0.108 115.847 115.700 0.065 0.000 2.573 1085 S HA -0.020 4.443 4.470 -0.011 0.000 0.277 1085 S C 1.569 176.224 174.600 0.091 0.000 1.346 1085 S CA 0.245 58.481 58.200 0.059 0.000 1.034 1085 S CB 1.106 64.328 63.200 0.037 0.000 0.879 1085 S HN 0.400 nan 8.310 nan 0.000 0.528 1086 S N 2.120 117.865 115.700 0.075 0.000 2.442 1086 S HA -0.085 4.379 4.470 -0.011 0.000 0.236 1086 S C 0.540 175.235 174.600 0.158 0.000 1.007 1086 S CA 0.651 58.903 58.200 0.088 0.000 0.965 1086 S CB -0.314 62.886 63.200 0.001 0.000 0.773 1086 S HN 0.803 nan 8.310 nan 0.000 0.504 1087 D N 1.947 122.413 120.400 0.110 0.000 2.325 1087 D HA 0.158 4.792 4.640 -0.011 0.000 0.251 1087 D C 1.014 177.345 176.300 0.053 0.000 1.196 1087 D CA -0.439 53.625 54.000 0.106 0.000 0.866 1087 D CB 0.865 41.702 40.800 0.062 0.000 1.101 1087 D HN 0.523 nan 8.370 nan 0.000 0.476 1088 I N 0.998 121.576 120.570 0.012 0.000 3.684 1088 I HA 0.006 4.170 4.170 -0.011 0.000 0.304 1088 I C 1.308 177.220 176.117 -0.341 0.000 1.278 1088 I CA -0.308 60.906 61.300 -0.143 0.000 1.272 1088 I CB -0.062 37.800 38.000 -0.230 0.000 1.029 1088 I HN 0.082 nan 8.210 nan 0.000 0.458 1089 T N 2.102 116.423 114.554 -0.389 0.000 2.624 1089 T HA -0.284 4.060 4.350 -0.011 0.000 0.268 1089 T C 2.126 176.651 174.700 -0.292 0.000 1.041 1089 T CA 2.395 64.207 62.100 -0.479 0.000 1.159 1089 T CB -0.337 68.423 68.868 -0.181 0.000 0.863 1089 T HN 0.658 nan 8.240 nan 0.000 0.434 1090 A N 0.917 123.638 122.820 -0.165 0.000 1.933 1090 A HA -0.072 4.241 4.320 -0.011 0.000 0.218 1090 A C 2.639 180.148 177.584 -0.124 0.000 1.175 1090 A CA 1.948 53.917 52.037 -0.114 0.000 0.628 1090 A CB -0.814 18.149 19.000 -0.061 0.000 0.814 1090 A HN 0.439 nan 8.150 nan 0.000 0.444 1091 S N -0.541 115.078 115.700 -0.134 0.000 2.368 1091 S HA -0.120 4.344 4.470 -0.011 0.000 0.225 1091 S C 1.919 176.403 174.600 -0.194 0.000 1.030 1091 S CA 1.412 59.542 58.200 -0.116 0.000 0.999 1091 S CB -0.400 62.744 63.200 -0.093 0.000 0.844 1091 S HN 0.346 nan 8.310 nan 0.000 0.459 1092 V N 2.883 122.616 119.914 -0.302 0.000 2.295 1092 V HA -0.165 3.949 4.120 -0.011 0.000 0.246 1092 V C 2.278 178.156 176.094 -0.360 0.000 1.049 1092 V CA 1.494 63.554 62.300 -0.401 0.000 1.024 1092 V CB -0.676 30.853 31.823 -0.489 0.000 0.648 1092 V HN 0.459 nan 8.190 nan 0.000 0.447 1093 N N -0.689 117.845 118.700 -0.276 0.000 2.166 1093 N HA -0.193 4.540 4.740 -0.011 0.000 0.186 1093 N C 1.891 177.296 175.510 -0.176 0.000 1.019 1093 N CA 1.836 54.758 53.050 -0.213 0.000 0.856 1093 N CB -0.440 37.966 38.487 -0.136 0.000 0.993 1093 N HN 0.560 nan 8.380 nan 0.000 0.426 1094 c N 0.865 119.379 118.600 -0.143 0.000 2.466 1094 c HA 0.177 4.741 4.570 -0.011 0.000 0.278 1094 c C 2.815 176.793 174.090 -0.187 0.000 1.288 1094 c CA 0.867 57.125 56.329 -0.118 0.000 1.722 1094 c CB -1.173 41.302 42.510 -0.058 0.000 2.017 1094 c HN 0.463 nan 8.230 nan 0.000 0.488 1095 A N 0.322 123.056 122.820 -0.143 0.000 1.978 1095 A HA -0.210 4.104 4.320 -0.011 0.000 0.220 1095 A C 2.164 179.702 177.584 -0.076 0.000 1.170 1095 A CA 1.860 53.895 52.037 -0.003 0.000 0.636 1095 A CB -0.558 18.410 19.000 -0.053 0.000 0.810 1095 A HN 0.774 nan 8.150 nan 0.000 0.448 1096 K N -0.307 119.914 120.400 -0.298 0.000 2.148 1096 K HA -0.099 4.215 4.320 -0.011 0.000 0.204 1096 K C 1.980 178.554 176.600 -0.045 0.000 1.050 1096 K CA 1.469 57.535 56.287 -0.369 0.000 0.942 1096 K CB -0.107 31.974 32.500 -0.699 0.000 0.724 1096 K HN 0.454 nan 8.250 nan 0.000 0.446 1097 K N 0.640 120.986 120.400 -0.090 0.000 2.103 1097 K HA -0.026 4.287 4.320 -0.011 0.000 0.204 1097 K C 2.059 178.576 176.600 -0.137 0.000 1.052 1097 K CA 0.994 57.262 56.287 -0.032 0.000 0.945 1097 K CB -0.042 32.469 32.500 0.020 0.000 0.722 1097 K HN 0.081 nan 8.250 nan 0.000 0.443 1098 I N 0.537 120.848 120.570 -0.433 0.000 2.179 1098 I HA -0.246 3.918 4.170 -0.011 0.000 0.242 1098 I C 2.286 178.274 176.117 -0.216 0.000 1.088 1098 I CA 0.938 61.842 61.300 -0.661 0.000 1.357 1098 I CB -0.238 37.142 38.000 -1.033 0.000 1.051 1098 I HN -0.031 nan 8.210 nan 0.000 0.409 1099 V N -0.126 119.820 119.914 0.054 0.000 2.913 1099 V HA -0.169 3.945 4.120 -0.011 0.000 0.260 1099 V C 2.019 178.211 176.094 0.165 0.000 1.098 1099 V CA 1.815 64.229 62.300 0.189 0.000 1.121 1099 V CB -0.105 31.992 31.823 0.456 0.000 0.714 1099 V HN 0.353 nan 8.190 nan 0.000 0.487 1100 S N -0.567 115.225 115.700 0.153 0.000 2.575 1100 S HA -0.015 4.449 4.470 -0.011 0.000 0.215 1100 S C 1.355 176.006 174.600 0.084 0.000 0.966 1100 S CA 0.612 58.895 58.200 0.139 0.000 0.911 1100 S CB -0.038 63.260 63.200 0.163 0.000 0.780 1100 S HN 0.745 nan 8.310 nan 0.000 0.514 1101 D N 0.946 121.382 120.400 0.061 0.000 2.269 1101 D HA 0.084 4.718 4.640 -0.011 0.000 0.208 1101 D C 1.501 177.816 176.300 0.026 0.000 0.963 1101 D CA 1.257 55.290 54.000 0.056 0.000 0.864 1101 D CB 0.019 40.867 40.800 0.080 0.000 0.936 1101 D HN 0.447 nan 8.370 nan 0.000 0.505 1102 G N -0.605 108.213 108.800 0.030 0.000 3.006 1102 G HA2 -0.195 3.759 3.960 -0.011 0.000 0.195 1102 G HA3 -0.195 3.759 3.960 -0.011 0.000 0.195 1102 G C 0.871 175.791 174.900 0.034 0.000 1.034 1102 G CA -0.066 45.049 45.100 0.025 0.000 0.807 1102 G HN 0.177 nan 8.290 nan 0.000 0.469 1103 N N 1.760 120.475 118.700 0.026 0.000 2.203 1103 N HA 0.370 5.104 4.740 -0.011 0.000 0.207 1103 N C 1.567 177.108 175.510 0.052 0.000 1.130 1103 N CA 1.328 54.403 53.050 0.041 0.000 0.861 1103 N CB 0.884 39.385 38.487 0.024 0.000 1.005 1103 N HN 1.133 nan 8.380 nan 0.000 0.507 1104 G N 1.980 110.812 108.800 0.053 0.000 2.594 1104 G HA2 -0.360 3.594 3.960 -0.011 0.000 0.297 1104 G HA3 -0.360 3.594 3.960 -0.011 0.000 0.297 1104 G C 0.812 175.594 174.900 -0.197 0.000 1.273 1104 G CA 0.453 45.572 45.100 0.032 0.000 0.974 1104 G HN 0.280 nan 8.290 nan 0.000 0.552 1105 M N 1.630 120.832 119.600 -0.663 0.000 2.659 1105 M HA 0.052 4.526 4.480 -0.011 0.000 0.243 1105 M C 1.956 178.121 176.300 -0.224 0.000 1.111 1105 M CA 0.379 55.158 55.300 -0.868 0.000 1.070 1105 M CB -0.301 30.846 32.600 -2.421 0.000 1.525 1105 M HN 0.462 nan 8.290 nan 0.000 0.517 1106 N N 1.061 119.792 118.700 0.051 0.000 2.519 1106 N HA -0.074 4.660 4.740 -0.011 0.000 0.186 1106 N C 1.640 177.227 175.510 0.127 0.000 1.062 1106 N CA 1.014 54.229 53.050 0.276 0.000 0.910 1106 N CB -0.018 38.608 38.487 0.231 0.000 0.958 1106 N HN 0.356 nan 8.380 nan 0.000 0.445 1107 A N 0.527 123.326 122.820 -0.034 0.000 2.024 1107 A HA -0.125 4.189 4.320 -0.011 0.000 0.220 1107 A C 0.732 178.152 177.584 -0.273 0.000 1.164 1107 A CA 0.618 52.516 52.037 -0.233 0.000 0.643 1107 A CB -0.282 18.394 19.000 -0.540 0.000 0.806 1107 A HN 0.308 nan 8.150 nan 0.000 0.451 1108 W N 0.304 121.606 121.300 0.004 0.000 2.357 1108 W HA 0.367 5.021 4.660 -0.010 0.000 0.317 1108 W C 0.719 177.317 176.519 0.131 0.000 1.101 1108 W CA -0.843 56.535 57.345 0.054 0.000 1.380 1108 W CB 0.900 30.373 29.460 0.021 0.000 1.266 1108 W HN -0.005 nan 8.180 nan 0.000 0.419 1109 V N 3.894 123.946 119.914 0.230 0.000 2.282 1109 V HA -0.354 3.760 4.120 -0.011 0.000 0.249 1109 V C 2.323 178.515 176.094 0.163 0.000 1.057 1109 V CA 2.779 65.177 62.300 0.163 0.000 1.032 1109 V CB -1.046 30.837 31.823 0.100 0.000 0.645 1109 V HN 0.704 nan 8.190 nan 0.000 0.447 1110 A N -1.323 121.612 122.820 0.191 0.000 1.972 1110 A HA -0.267 4.047 4.320 -0.011 0.000 0.219 1110 A C 1.927 179.592 177.584 0.136 0.000 1.169 1110 A CA 1.794 53.908 52.037 0.129 0.000 0.635 1110 A CB -0.820 18.284 19.000 0.174 0.000 0.810 1110 A HN 0.767 nan 8.150 nan 0.000 0.446 1111 W N 0.507 121.848 121.300 0.069 0.000 2.379 1111 W HA -0.144 4.509 4.660 -0.012 0.000 0.307 1111 W C 2.376 178.898 176.519 0.005 0.000 1.200 1111 W CA 1.895 59.241 57.345 0.002 0.000 1.297 1111 W CB -0.211 29.212 29.460 -0.061 0.000 1.140 1111 W HN 0.270 nan 8.180 nan 0.000 0.507 1112 R N 0.200 120.773 120.500 0.121 0.000 2.091 1112 R HA -0.196 4.138 4.340 -0.011 0.000 0.238 1112 R C 1.800 177.960 176.300 -0.233 0.000 1.136 1112 R CA 2.003 58.023 56.100 -0.133 0.000 0.959 1112 R CB -0.535 29.834 30.300 0.115 0.000 0.856 1112 R HN 0.158 nan 8.270 nan 0.000 0.437 1113 N N -0.231 118.387 118.700 -0.136 0.000 2.415 1113 N HA -0.018 4.716 4.740 -0.011 0.000 0.176 1113 N C 0.883 176.261 175.510 -0.219 0.000 1.042 1113 N CA 0.847 53.806 53.050 -0.151 0.000 0.902 1113 N CB 0.329 38.756 38.487 -0.100 0.000 0.986 1113 N HN 0.287 nan 8.380 nan 0.000 0.447 1114 R N -1.732 118.602 120.500 -0.275 0.000 2.517 1114 R HA 0.328 4.662 4.340 -0.011 0.000 0.265 1114 R C 0.863 177.029 176.300 -0.223 0.000 0.921 1114 R CA 0.051 55.946 56.100 -0.341 0.000 1.054 1114 R CB 0.521 30.413 30.300 -0.679 0.000 1.340 1114 R HN 0.124 nan 8.270 nan 0.000 0.551 1115 c N 0.556 118.966 118.600 -0.317 0.000 2.426 1115 c HA 0.184 4.748 4.570 -0.011 0.000 0.436 1115 c C 1.016 174.788 174.090 -0.530 0.000 1.380 1115 c CA -0.413 55.727 56.329 -0.315 0.000 2.446 1115 c CB 0.135 42.439 42.510 -0.342 0.000 2.794 1115 c HN 0.257 nan 8.230 nan 0.000 0.559 1116 K N 1.233 120.991 120.400 -1.071 0.000 2.491 1116 K HA 0.290 4.604 4.320 -0.011 0.000 0.279 1116 K C 1.130 177.502 176.600 -0.381 0.000 1.026 1116 K CA 1.339 57.051 56.287 -0.959 0.000 1.070 1116 K CB -0.215 31.585 32.500 -1.166 0.000 0.887 1116 K HN 0.696 nan 8.250 nan 0.000 0.481 1117 G N 2.383 111.070 108.800 -0.187 0.000 2.176 1117 G HA2 -0.299 3.654 3.960 -0.011 0.000 0.253 1117 G HA3 -0.299 3.654 3.960 -0.011 0.000 0.253 1117 G C 0.186 175.058 174.900 -0.047 0.000 0.979 1117 G CA 0.595 45.642 45.100 -0.088 0.000 0.641 1117 G HN 0.870 nan 8.290 nan 0.000 0.530 1118 T N -2.106 112.427 114.554 -0.036 0.000 2.923 1118 T HA 0.548 4.892 4.350 -0.011 0.000 0.281 1118 T C -0.115 174.628 174.700 0.071 0.000 0.995 1118 T CA 0.237 62.352 62.100 0.024 0.000 0.985 1118 T CB 1.992 70.897 68.868 0.061 0.000 1.114 1118 T HN 0.057 nan 8.240 nan 0.000 0.548 1119 D N 1.256 121.702 120.400 0.077 0.000 2.498 1119 D HA 0.107 4.741 4.640 -0.011 0.000 0.229 1119 D C 1.540 177.932 176.300 0.154 0.000 1.188 1119 D CA -0.434 53.616 54.000 0.083 0.000 1.028 1119 D CB -0.336 40.486 40.800 0.037 0.000 1.087 1119 D HN 0.510 nan 8.370 nan 0.000 0.510 1120 V N 1.296 121.341 119.914 0.220 0.000 2.970 1120 V HA -0.114 3.999 4.120 -0.011 0.000 0.260 1120 V C 2.053 178.356 176.094 0.347 0.000 1.100 1120 V CA 0.678 63.217 62.300 0.398 0.000 1.122 1120 V CB -0.320 31.703 31.823 0.333 0.000 0.721 1120 V HN 0.405 nan 8.190 nan 0.000 0.483 1121 Q N 1.608 121.524 119.800 0.195 0.000 2.181 1121 Q HA -0.224 4.110 4.340 -0.011 0.000 0.205 1121 Q C 2.193 178.256 176.000 0.105 0.000 0.980 1121 Q CA 2.271 58.160 55.803 0.144 0.000 0.862 1121 Q CB -0.400 28.391 28.738 0.088 0.000 0.905 1121 Q HN 0.738 nan 8.270 nan 0.000 0.429 1122 A N -0.331 122.506 122.820 0.028 0.000 2.032 1122 A HA -0.192 4.122 4.320 -0.011 0.000 0.221 1122 A C 1.592 179.064 177.584 -0.187 0.000 1.165 1122 A CA 1.315 53.277 52.037 -0.126 0.000 0.645 1122 A CB -1.212 17.634 19.000 -0.255 0.000 0.807 1122 A HN 0.594 nan 8.150 nan 0.000 0.453 1123 W N -0.076 121.267 121.300 0.072 0.000 2.699 1123 W HA 0.106 4.758 4.660 -0.013 0.000 0.249 1123 W C 1.586 178.141 176.519 0.060 0.000 1.280 1123 W CA 0.827 58.221 57.345 0.081 0.000 1.345 1123 W CB -0.076 29.447 29.460 0.104 0.000 1.128 1123 W HN 0.507 nan 8.180 nan 0.000 0.642 1124 I N -2.528 118.167 120.570 0.207 0.000 4.009 1124 I HA 0.374 4.538 4.170 -0.011 0.000 0.331 1124 I C 0.768 176.926 176.117 0.068 0.000 1.462 1124 I CA -0.656 60.724 61.300 0.132 0.000 1.117 1124 I CB -0.315 37.759 38.000 0.124 0.000 1.091 1124 I HN -0.353 nan 8.210 nan 0.000 0.410 1125 R N 1.876 122.398 120.500 0.037 0.000 2.623 1125 R HA 0.347 4.680 4.340 -0.011 0.000 0.271 1125 R C 1.354 177.660 176.300 0.010 0.000 1.043 1125 R CA 1.743 57.849 56.100 0.011 0.000 1.083 1125 R CB 0.526 30.815 30.300 -0.019 0.000 0.974 1125 R HN 0.572 nan 8.270 nan 0.000 0.436 1126 G N 1.841 110.647 108.800 0.010 0.000 2.268 1126 G HA2 -0.304 3.650 3.960 -0.011 0.000 0.240 1126 G HA3 -0.304 3.650 3.960 -0.011 0.000 0.240 1126 G C 0.059 174.967 174.900 0.013 0.000 1.010 1126 G CA 0.019 45.124 45.100 0.008 0.000 0.618 1126 G HN 0.667 nan 8.290 nan 0.000 0.516 1127 c N 1.399 120.011 118.600 0.020 0.000 2.601 1127 c HA 0.600 5.164 4.570 -0.011 0.000 0.409 1127 c C 1.224 175.323 174.090 0.015 0.000 1.293 1127 c CA -0.451 55.889 56.329 0.019 0.000 2.101 1127 c CB 0.626 43.151 42.510 0.024 0.000 2.639 1127 c HN 0.489 nan 8.230 nan 0.000 0.592 1128 R N 2.698 123.204 120.500 0.011 0.000 2.296 1128 R HA 0.515 4.849 4.340 -0.011 0.000 0.327 1128 R C -0.595 175.708 176.300 0.006 0.000 1.137 1128 R CA -0.053 56.052 56.100 0.008 0.000 1.020 1128 R CB -0.008 30.295 30.300 0.005 0.000 1.110 1128 R HN 0.694 nan 8.270 nan 0.000 0.499 1129 L N 0.000 121.228 121.223 0.008 0.000 2.949 1129 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 1129 L CA 0.000 54.843 54.840 0.005 0.000 0.813 1129 L CB 0.000 42.067 42.059 0.013 0.000 0.961 1129 L HN 0.000 nan 8.230 nan 0.000 0.502