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 1pdw_1_C DATA FIRST_RESID 1002 DATA SEQUENCE ASKRALVILA KGAEEXETVI PVDVXRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KXXNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1002 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1002 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1002 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 1003 S N 1.629 117.325 115.700 -0.007 0.000 2.585 1003 S HA 0.431 4.901 4.470 0.001 0.000 0.273 1003 S C 0.516 175.114 174.600 -0.003 0.000 1.339 1003 S CA -0.241 57.957 58.200 -0.003 0.000 1.028 1003 S CB 0.690 63.890 63.200 0.001 0.000 0.906 1003 S HN 0.635 nan 8.310 nan 0.000 0.528 1004 K N 1.640 122.041 120.400 0.001 0.000 2.180 1004 K HA 0.329 4.649 4.320 0.001 0.000 0.251 1004 K C 0.195 176.809 176.600 0.023 0.000 1.014 1004 K CA 0.140 56.431 56.287 0.007 0.000 0.913 1004 K CB 0.356 32.859 32.500 0.005 0.000 1.008 1004 K HN 0.515 nan 8.250 nan 0.000 0.490 1005 R N 0.235 120.764 120.500 0.048 0.000 2.686 1005 R HA 0.770 5.110 4.340 0.001 0.000 0.283 1005 R C -1.258 175.153 176.300 0.185 0.000 0.978 1005 R CA -1.195 54.972 56.100 0.112 0.000 0.897 1005 R CB 2.055 32.413 30.300 0.096 0.000 1.192 1005 R HN 0.560 nan 8.270 nan 0.000 0.457 1006 A N 2.292 125.215 122.820 0.172 0.000 2.386 1006 A HA 0.617 4.937 4.320 0.001 0.000 0.311 1006 A C -1.471 176.064 177.584 -0.081 0.000 1.068 1006 A CA -0.723 51.354 52.037 0.067 0.000 0.743 1006 A CB 1.568 20.564 19.000 -0.008 0.000 1.258 1006 A HN 0.548 nan 8.150 nan 0.000 0.429 1007 L N 3.062 124.095 121.223 -0.317 0.000 2.298 1007 L HA 0.667 5.007 4.340 0.001 0.000 0.284 1007 L C -1.156 175.551 176.870 -0.271 0.000 1.013 1007 L CA -0.246 54.240 54.840 -0.590 0.000 0.824 1007 L CB 1.515 42.919 42.059 -1.092 0.000 1.221 1007 L HN 0.371 nan 8.230 nan 0.000 0.418 1008 V N 7.069 126.871 119.914 -0.187 0.000 2.328 1008 V HA 0.389 4.510 4.120 0.001 0.000 0.278 1008 V C 0.304 176.345 176.094 -0.089 0.000 1.021 1008 V CA -0.414 61.828 62.300 -0.098 0.000 0.838 1008 V CB 1.216 33.003 31.823 -0.059 0.000 0.999 1008 V HN 0.601 nan 8.190 nan 0.000 0.447 1009 I N 6.122 126.652 120.570 -0.067 0.000 2.308 1009 I HA 0.216 4.387 4.170 0.001 0.000 0.293 1009 I C -0.291 175.810 176.117 -0.027 0.000 1.078 1009 I CA -0.300 60.969 61.300 -0.051 0.000 1.292 1009 I CB 0.952 38.928 38.000 -0.041 0.000 1.423 1009 I HN 0.386 nan 8.210 nan 0.000 0.493 1010 L N 7.931 129.138 121.223 -0.027 0.000 2.255 1010 L HA 0.671 5.011 4.340 0.001 0.000 0.289 1010 L C 0.089 176.952 176.870 -0.012 0.000 1.046 1010 L CA 0.051 54.880 54.840 -0.017 0.000 0.816 1010 L CB 0.644 42.692 42.059 -0.018 0.000 1.197 1010 L HN 0.651 nan 8.230 nan 0.000 0.427 1011 A N 4.810 127.625 122.820 -0.008 0.000 2.330 1011 A HA 0.534 4.854 4.320 0.001 0.000 0.329 1011 A C -0.488 177.093 177.584 -0.006 0.000 1.135 1011 A CA -0.865 51.169 52.037 -0.004 0.000 0.817 1011 A CB 0.733 19.734 19.000 0.001 0.000 1.269 1011 A HN 0.670 nan 8.150 nan 0.000 0.469 1012 K N 0.100 120.497 120.400 -0.005 0.000 2.484 1012 K HA 0.336 4.656 4.320 0.001 0.000 0.280 1012 K C 1.070 177.664 176.600 -0.009 0.000 1.013 1012 K CA 1.396 57.679 56.287 -0.007 0.000 1.029 1012 K CB -0.036 32.461 32.500 -0.005 0.000 0.902 1012 K HN 1.770 nan 8.250 nan 0.000 0.481 1013 G N 1.826 110.619 108.800 -0.012 0.000 2.157 1013 G HA2 -0.277 3.683 3.960 0.001 0.000 0.248 1013 G HA3 -0.277 3.683 3.960 0.001 0.000 0.248 1013 G C 0.105 174.992 174.900 -0.020 0.000 0.979 1013 G CA 0.060 45.150 45.100 -0.016 0.000 0.650 1013 G HN 0.921 nan 8.290 nan 0.000 0.529 1014 A N 0.066 122.875 122.820 -0.018 0.000 2.462 1014 A HA 0.527 4.848 4.320 0.001 0.000 0.243 1014 A C 0.707 178.276 177.584 -0.025 0.000 1.076 1014 A CA 0.148 52.173 52.037 -0.021 0.000 0.773 1014 A CB 0.393 19.384 19.000 -0.016 0.000 1.010 1014 A HN 0.307 nan 8.150 nan 0.000 0.493 1015 E N 2.208 122.389 120.200 -0.032 0.000 2.220 1015 E HA 0.040 4.390 4.350 0.001 0.000 0.272 1015 E C 0.559 177.144 176.600 -0.027 0.000 1.099 1015 E CA -0.096 56.283 56.400 -0.034 0.000 0.907 1015 E CB 0.329 30.002 29.700 -0.045 0.000 1.022 1015 E HN 0.752 nan 8.360 nan 0.000 0.428 1019 T N 0.205 114.750 114.554 -0.014 0.000 2.988 1019 T HA 0.021 4.371 4.350 0.001 0.000 0.240 1019 T C 1.909 176.595 174.700 -0.022 0.000 1.014 1019 T CA 0.972 63.068 62.100 -0.007 0.000 1.155 1019 T CB 0.136 68.996 68.868 -0.013 0.000 0.872 1019 T HN -0.098 nan 8.240 nan 0.000 0.440 1020 V N 1.914 121.806 119.914 -0.036 0.000 2.358 1020 V HA -0.097 4.024 4.120 0.001 0.000 0.246 1020 V C 2.410 178.452 176.094 -0.086 0.000 1.047 1020 V CA 1.374 63.646 62.300 -0.048 0.000 1.035 1020 V CB -0.701 31.099 31.823 -0.038 0.000 0.658 1020 V HN 0.438 nan 8.190 nan 0.000 0.452 1021 I N 0.075 120.561 120.570 -0.140 0.000 2.127 1021 I HA -0.179 3.991 4.170 0.001 0.000 0.241 1021 I C -0.114 175.883 176.117 -0.199 0.000 1.075 1021 I CA 1.871 63.004 61.300 -0.278 0.000 1.334 1021 I CB -1.464 36.247 38.000 -0.482 0.000 1.040 1021 I HN 0.358 nan 8.210 nan 0.000 0.405 1022 P HA -0.104 nan 4.420 nan 0.000 0.217 1022 P C 1.976 179.230 177.300 -0.076 0.000 1.150 1022 P CA 1.090 64.141 63.100 -0.081 0.000 0.832 1022 P CB 0.084 31.785 31.700 0.002 0.000 0.787 1023 V N 0.391 120.272 119.914 -0.056 0.000 2.295 1023 V HA -0.248 3.873 4.120 0.001 0.000 0.246 1023 V C 2.270 178.341 176.094 -0.039 0.000 1.049 1023 V CA 2.228 64.503 62.300 -0.043 0.000 1.024 1023 V CB -1.104 30.700 31.823 -0.032 0.000 0.648 1023 V HN 0.184 nan 8.190 nan 0.000 0.447 1024 D N 0.017 120.390 120.400 -0.045 0.000 2.084 1024 D HA -0.095 4.546 4.640 0.001 0.000 0.194 1024 D C 1.220 177.510 176.300 -0.018 0.000 0.990 1024 D CA 1.038 55.022 54.000 -0.027 0.000 0.826 1024 D CB -0.161 40.622 40.800 -0.028 0.000 0.971 1024 D HN 0.230 nan 8.370 nan 0.000 0.453 1028 R N 1.085 121.588 120.500 0.006 0.000 2.193 1028 R HA 0.062 4.403 4.340 0.001 0.000 0.229 1028 R C 1.730 178.036 176.300 0.010 0.000 1.110 1028 R CA 1.540 57.648 56.100 0.013 0.000 0.988 1028 R CB -0.003 30.312 30.300 0.025 0.000 0.871 1028 R HN 0.143 nan 8.270 nan 0.000 0.458 1029 A N -0.222 122.600 122.820 0.004 0.000 2.251 1029 A HA 0.240 4.561 4.320 0.001 0.000 0.209 1029 A C 1.353 178.936 177.584 -0.000 0.000 1.187 1029 A CA 0.673 52.711 52.037 0.001 0.000 0.823 1029 A CB 0.044 19.040 19.000 -0.007 0.000 0.846 1029 A HN 0.411 nan 8.150 nan 0.000 0.486 1030 G N -0.804 107.997 108.800 0.001 0.000 2.141 1030 G HA2 -0.212 3.748 3.960 0.001 0.000 0.242 1030 G HA3 -0.212 3.748 3.960 0.001 0.000 0.242 1030 G C 0.089 174.990 174.900 0.002 0.000 0.982 1030 G CA 0.208 45.309 45.100 0.002 0.000 0.662 1030 G HN 0.459 nan 8.290 nan 0.000 0.527 1031 I N 0.655 121.226 120.570 0.001 0.000 2.474 1031 I HA 0.245 4.415 4.170 0.001 0.000 0.287 1031 I C 0.728 176.852 176.117 0.013 0.000 1.048 1031 I CA -0.275 61.028 61.300 0.005 0.000 1.383 1031 I CB 0.974 38.972 38.000 -0.004 0.000 1.412 1031 I HN -0.051 nan 8.210 nan 0.000 0.531 1032 K N 5.494 125.909 120.400 0.025 0.000 2.273 1032 K HA 0.372 4.692 4.320 0.001 0.000 0.287 1032 K C -0.969 175.665 176.600 0.057 0.000 1.089 1032 K CA -0.342 55.966 56.287 0.036 0.000 0.909 1032 K CB 0.921 33.443 32.500 0.037 0.000 1.123 1032 K HN 0.321 nan 8.250 nan 0.000 0.473 1033 V N 3.023 122.959 119.914 0.037 0.000 2.427 1033 V HA 0.194 4.314 4.120 0.001 0.000 0.286 1033 V C 0.105 176.215 176.094 0.027 0.000 1.034 1033 V CA -0.598 61.717 62.300 0.026 0.000 0.893 1033 V CB 1.683 33.504 31.823 -0.004 0.000 0.982 1033 V HN 0.677 nan 8.190 nan 0.000 0.452 1034 T N 4.443 119.005 114.554 0.014 0.000 2.772 1034 T HA 0.417 4.767 4.350 0.001 0.000 0.288 1034 T C -0.269 174.396 174.700 -0.058 0.000 0.994 1034 T CA -0.285 61.817 62.100 0.002 0.000 0.951 1034 T CB 1.353 70.253 68.868 0.054 0.000 0.933 1034 T HN 0.340 nan 8.240 nan 0.000 0.447 1035 V N 3.633 123.526 119.914 -0.034 0.000 2.334 1035 V HA 0.609 4.730 4.120 0.001 0.000 0.267 1035 V C 0.391 176.462 176.094 -0.038 0.000 1.040 1035 V CA -0.696 61.579 62.300 -0.042 0.000 0.866 1035 V CB 0.550 32.358 31.823 -0.025 0.000 1.019 1035 V HN 1.030 nan 8.190 nan 0.000 0.468 1036 A N 4.185 126.971 122.820 -0.057 0.000 2.288 1036 A HA 0.757 5.077 4.320 0.001 0.000 0.320 1036 A C 0.554 178.118 177.584 -0.033 0.000 1.217 1036 A CA -0.232 51.779 52.037 -0.044 0.000 0.840 1036 A CB 1.033 19.994 19.000 -0.066 0.000 1.179 1036 A HN 0.923 nan 8.150 nan 0.000 0.504 1037 G N 1.421 110.210 108.800 -0.019 0.000 2.351 1037 G HA2 0.403 4.363 3.960 0.001 0.000 0.287 1037 G HA3 0.403 4.363 3.960 0.001 0.000 0.287 1037 G C 0.713 175.606 174.900 -0.011 0.000 1.159 1037 G CA -0.272 44.820 45.100 -0.014 0.000 0.929 1037 G HN 0.949 nan 8.290 nan 0.000 0.435 1038 L N 3.314 124.531 121.223 -0.011 0.000 2.043 1038 L HA -0.055 4.285 4.340 0.001 0.000 0.212 1038 L C 2.343 179.212 176.870 -0.002 0.000 1.075 1038 L CA 2.538 57.374 54.840 -0.006 0.000 0.752 1038 L CB -0.026 42.033 42.059 0.000 0.000 0.891 1038 L HN 0.511 nan 8.230 nan 0.000 0.432 1039 A N -0.915 121.905 122.820 -0.001 0.000 2.797 1039 A HA 0.604 4.924 4.320 0.001 0.000 0.287 1039 A C 0.844 178.428 177.584 -0.000 0.000 1.369 1039 A CA 0.291 52.328 52.037 0.001 0.000 0.968 1039 A CB -1.301 17.699 19.000 0.001 0.000 1.069 1039 A HN 0.822 nan 8.150 nan 0.000 0.571 1040 G N 0.524 109.324 108.800 -0.001 0.000 2.526 1040 G HA2 -0.177 3.784 3.960 0.001 0.000 0.250 1040 G HA3 -0.177 3.784 3.960 0.001 0.000 0.250 1040 G C 0.397 175.297 174.900 -0.001 0.000 1.289 1040 G CA -0.089 45.011 45.100 0.000 0.000 0.947 1040 G HN 0.773 nan 8.290 nan 0.000 0.517 1041 K N -0.123 120.278 120.400 0.001 0.000 2.393 1041 K HA 0.213 4.533 4.320 0.001 0.000 0.193 1041 K C 0.072 176.672 176.600 -0.000 0.000 1.026 1041 K CA 0.236 56.523 56.287 0.001 0.000 1.064 1041 K CB 0.265 32.767 32.500 0.002 0.000 0.833 1041 K HN 0.426 nan 8.250 nan 0.000 0.521 1042 D N 3.319 123.718 120.400 -0.000 0.000 2.400 1042 D HA 0.081 4.721 4.640 0.001 0.000 0.238 1042 D C -2.212 174.087 176.300 -0.002 0.000 1.157 1042 D CA -1.139 52.861 54.000 -0.001 0.000 0.889 1042 D CB 0.440 41.239 40.800 -0.001 0.000 1.199 1042 D HN -0.009 nan 8.370 nan 0.000 0.436 1043 P HA -0.003 nan 4.420 nan 0.000 0.267 1043 P C -0.586 176.712 177.300 -0.004 0.000 1.200 1043 P CA -0.026 63.072 63.100 -0.003 0.000 0.772 1043 P CB 0.621 32.320 31.700 -0.002 0.000 0.855 1044 V N 3.371 123.282 119.914 -0.005 0.000 2.459 1044 V HA 0.260 4.380 4.120 0.001 0.000 0.295 1044 V C 0.205 176.295 176.094 -0.006 0.000 1.029 1044 V CA -0.495 61.801 62.300 -0.006 0.000 0.874 1044 V CB 1.365 33.184 31.823 -0.007 0.000 0.985 1044 V HN 0.470 nan 8.190 nan 0.000 0.438 1045 Q N 3.120 122.916 119.800 -0.006 0.000 2.314 1045 Q HA 0.313 4.653 4.340 0.001 0.000 0.257 1045 Q C -0.487 175.507 176.000 -0.009 0.000 0.975 1045 Q CA -0.393 55.406 55.803 -0.007 0.000 0.933 1045 Q CB 0.865 29.599 28.738 -0.006 0.000 1.195 1045 Q HN 0.898 nan 8.270 nan 0.000 0.426 1046 C N 1.438 120.732 119.300 -0.010 0.000 2.517 1046 C HA 0.150 4.610 4.460 0.001 0.000 0.357 1046 C C 2.288 177.269 174.990 -0.015 0.000 1.485 1046 C CA 0.069 59.079 59.018 -0.013 0.000 2.148 1046 C CB 0.846 28.578 27.740 -0.013 0.000 2.019 1046 C HN 1.099 nan 8.230 nan 0.000 0.576 1047 S N 0.895 116.584 115.700 -0.019 0.000 2.374 1047 S HA -0.198 4.272 4.470 0.001 0.000 0.227 1047 S C 1.170 175.759 174.600 -0.018 0.000 1.037 1047 S CA 1.552 59.739 58.200 -0.022 0.000 1.024 1047 S CB -0.315 62.867 63.200 -0.030 0.000 0.861 1047 S HN 0.724 nan 8.310 nan 0.000 0.456 1048 R N 1.293 121.784 120.500 -0.015 0.000 2.694 1048 R HA 0.321 4.661 4.340 0.001 0.000 0.334 1048 R C -0.376 175.920 176.300 -0.008 0.000 1.143 1048 R CA 0.247 56.341 56.100 -0.011 0.000 1.073 1048 R CB -0.566 29.728 30.300 -0.009 0.000 1.366 1048 R HN 0.314 nan 8.270 nan 0.000 0.577 1049 D N -1.742 118.653 120.400 -0.008 0.000 3.077 1049 D HA -0.164 4.476 4.640 0.001 0.000 0.217 1049 D C -0.374 175.922 176.300 -0.005 0.000 1.162 1049 D CA 0.806 54.802 54.000 -0.006 0.000 0.943 1049 D CB -1.422 39.375 40.800 -0.005 0.000 1.122 1049 D HN 0.082 nan 8.370 nan 0.000 0.413 1050 V N 0.931 120.842 119.914 -0.006 0.000 2.637 1050 V HA 0.170 4.290 4.120 0.001 0.000 0.296 1050 V C 0.953 177.043 176.094 -0.005 0.000 1.046 1050 V CA -0.204 62.094 62.300 -0.004 0.000 1.066 1050 V CB 1.825 33.645 31.823 -0.005 0.000 0.968 1050 V HN -0.043 nan 8.190 nan 0.000 0.483 1051 V N 6.797 126.708 119.914 -0.004 0.000 2.357 1051 V HA 0.476 4.596 4.120 0.001 0.000 0.284 1051 V C -0.116 175.976 176.094 -0.004 0.000 1.018 1051 V CA -0.314 61.983 62.300 -0.004 0.000 0.841 1051 V CB 1.365 33.186 31.823 -0.003 0.000 0.991 1051 V HN 0.626 nan 8.190 nan 0.000 0.437 1052 I N 3.853 124.419 120.570 -0.005 0.000 2.404 1052 I HA 0.390 4.561 4.170 0.001 0.000 0.293 1052 I C -0.280 175.834 176.117 -0.005 0.000 0.992 1052 I CA -0.306 60.990 61.300 -0.006 0.000 1.149 1052 I CB 1.758 39.753 38.000 -0.008 0.000 1.315 1052 I HN 0.510 nan 8.210 nan 0.000 0.446 1053 C N 7.885 127.182 119.300 -0.004 0.000 2.303 1053 C HA 0.342 4.802 4.460 0.001 0.000 0.341 1053 C C -1.525 173.462 174.990 -0.004 0.000 1.244 1053 C CA -1.145 57.871 59.018 -0.003 0.000 1.765 1053 C CB -0.494 27.245 27.740 -0.001 0.000 2.379 1053 C HN 0.514 nan 8.230 nan 0.000 0.530 1054 P HA 0.142 nan 4.420 nan 0.000 0.272 1054 P C 0.112 177.411 177.300 -0.003 0.000 1.240 1054 P CA 0.158 63.254 63.100 -0.007 0.000 0.791 1054 P CB 0.981 32.675 31.700 -0.010 0.000 0.978 1055 D N -0.491 119.907 120.400 -0.003 0.000 2.234 1055 D HA 0.166 4.807 4.640 0.001 0.000 0.205 1055 D C 0.803 177.108 176.300 0.008 0.000 0.962 1055 D CA 1.115 55.118 54.000 0.004 0.000 0.855 1055 D CB 0.210 41.015 40.800 0.008 0.000 0.951 1055 D HN 0.542 nan 8.370 nan 0.000 0.500 1056 A N -0.118 122.705 122.820 0.005 0.000 2.544 1056 A HA 0.465 4.786 4.320 0.001 0.000 0.291 1056 A C -0.599 176.987 177.584 0.003 0.000 1.055 1056 A CA -0.530 51.512 52.037 0.009 0.000 0.651 1056 A CB 0.686 19.699 19.000 0.021 0.000 1.296 1056 A HN 0.015 nan 8.150 nan 0.000 0.431 1057 S N -0.186 115.518 115.700 0.006 0.000 2.603 1057 S HA 0.391 4.861 4.470 0.001 0.000 0.268 1057 S C 0.947 175.548 174.600 0.002 0.000 1.317 1057 S CA 0.089 58.290 58.200 0.002 0.000 1.012 1057 S CB 0.845 64.048 63.200 0.004 0.000 0.926 1057 S HN 1.713 nan 8.310 nan 0.000 0.539 1058 L N 1.144 122.364 121.223 -0.005 0.000 2.141 1058 L HA 0.032 4.372 4.340 0.001 0.000 0.209 1058 L C 2.469 179.342 176.870 0.005 0.000 1.094 1058 L CA 1.855 56.689 54.840 -0.010 0.000 0.763 1058 L CB -1.111 40.937 42.059 -0.018 0.000 0.908 1058 L HN 1.013 nan 8.230 nan 0.000 0.437 1059 E N -0.709 119.495 120.200 0.006 0.000 2.058 1059 E HA -0.245 4.106 4.350 0.001 0.000 0.194 1059 E C 1.544 178.156 176.600 0.019 0.000 0.997 1059 E CA 1.683 58.090 56.400 0.010 0.000 0.801 1059 E CB 0.073 29.777 29.700 0.007 0.000 0.746 1059 E HN 0.575 nan 8.360 nan 0.000 0.450 1060 D N -0.211 120.203 120.400 0.022 0.000 2.110 1060 D HA -0.076 4.564 4.640 0.001 0.000 0.202 1060 D C 1.896 178.229 176.300 0.054 0.000 0.975 1060 D CA 1.207 55.225 54.000 0.030 0.000 0.839 1060 D CB -0.501 40.315 40.800 0.026 0.000 0.996 1060 D HN 0.232 nan 8.370 nan 0.000 0.464 1061 A N 1.500 124.358 122.820 0.064 0.000 1.958 1061 A HA -0.267 4.053 4.320 0.001 0.000 0.221 1061 A C 2.022 179.715 177.584 0.182 0.000 1.178 1061 A CA 1.917 54.030 52.037 0.126 0.000 0.642 1061 A CB -0.737 18.299 19.000 0.060 0.000 0.816 1061 A HN 0.192 nan 8.150 nan 0.000 0.453 1062 K N -0.897 119.564 120.400 0.102 0.000 2.362 1062 K HA -0.182 4.138 4.320 0.001 0.000 0.202 1062 K C 0.799 177.459 176.600 0.099 0.000 1.045 1062 K CA 1.452 57.798 56.287 0.098 0.000 0.936 1062 K CB 0.018 32.543 32.500 0.042 0.000 0.747 1062 K HN 0.292 nan 8.250 nan 0.000 0.467 1063 K N 0.400 120.847 120.400 0.078 0.000 2.373 1063 K HA 0.070 4.391 4.320 0.001 0.000 0.200 1063 K C -0.243 176.364 176.600 0.011 0.000 1.054 1063 K CA 0.129 56.438 56.287 0.036 0.000 1.065 1063 K CB 0.884 33.396 32.500 0.020 0.000 0.886 1063 K HN 0.089 nan 8.250 nan 0.000 0.546 1064 E N 2.202 122.423 120.200 0.036 0.000 2.053 1064 E HA 0.152 4.502 4.350 0.001 0.000 0.297 1064 E C 0.712 177.176 176.600 -0.226 0.000 1.173 1064 E CA 0.072 56.450 56.400 -0.037 0.000 1.219 1064 E CB -0.897 28.836 29.700 0.055 0.000 1.103 1064 E HN 0.342 nan 8.360 nan 0.000 0.476 1065 G N 3.549 112.241 108.800 -0.179 0.000 2.977 1065 G HA2 -0.253 3.708 3.960 0.001 0.000 0.308 1065 G HA3 -0.253 3.708 3.960 0.001 0.000 0.308 1065 G C -2.472 172.201 174.900 -0.378 0.000 1.491 1065 G CA -0.951 44.009 45.100 -0.233 0.000 0.971 1065 G HN 0.292 nan 8.290 nan 0.000 0.557 1066 P HA 0.505 nan 4.420 nan 0.000 0.276 1066 P C -0.775 176.300 177.300 -0.376 0.000 1.244 1066 P CA -0.208 62.758 63.100 -0.224 0.000 0.801 1066 P CB 0.399 32.042 31.700 -0.095 0.000 1.006 1067 Y N -0.231 120.062 120.300 -0.012 0.000 2.393 1067 Y HA 0.208 4.758 4.550 0.000 0.000 0.341 1067 Y C 1.470 177.362 175.900 -0.013 0.000 0.988 1067 Y CA -0.192 57.900 58.100 -0.012 0.000 1.078 1067 Y CB 1.099 39.551 38.460 -0.012 0.000 1.203 1067 Y HN 0.354 nan 8.280 nan 0.000 0.453 1068 D N 1.210 121.684 120.400 0.124 0.000 2.310 1068 D HA -0.039 4.601 4.640 0.001 0.000 0.212 1068 D C -0.267 176.069 176.300 0.060 0.000 0.965 1068 D CA 1.155 55.193 54.000 0.064 0.000 0.879 1068 D CB 0.730 41.550 40.800 0.035 0.000 0.921 1068 D HN 0.203 nan 8.370 nan 0.000 0.510 1069 V N 0.448 120.411 119.914 0.082 0.000 2.924 1069 V HA 0.219 4.340 4.120 0.001 0.000 0.300 1069 V C -1.606 174.498 176.094 0.017 0.000 1.227 1069 V CA -0.718 61.602 62.300 0.034 0.000 0.954 1069 V CB 2.576 34.393 31.823 -0.011 0.000 1.055 1069 V HN -0.267 nan 8.190 nan 0.000 0.429 1070 V N 6.805 126.721 119.914 0.003 0.000 2.378 1070 V HA 0.528 4.649 4.120 0.001 0.000 0.288 1070 V C -0.221 175.871 176.094 -0.003 0.000 1.016 1070 V CA -0.565 61.715 62.300 -0.032 0.000 0.840 1070 V CB 1.665 33.476 31.823 -0.020 0.000 0.994 1070 V HN 0.656 nan 8.190 nan 0.000 0.431 1071 V N 6.675 126.580 119.914 -0.016 0.000 2.427 1071 V HA 0.467 4.587 4.120 0.001 0.000 0.286 1071 V C -0.112 176.019 176.094 0.061 0.000 1.034 1071 V CA -0.490 61.843 62.300 0.055 0.000 0.893 1071 V CB 1.625 33.470 31.823 0.037 0.000 0.982 1071 V HN 0.645 nan 8.190 nan 0.000 0.452 1072 L N 7.273 128.560 121.223 0.106 0.000 2.295 1072 L HA 0.447 4.787 4.340 0.001 0.000 0.281 1072 L C -2.443 174.452 176.870 0.042 0.000 1.018 1072 L CA -1.621 53.254 54.840 0.058 0.000 0.841 1072 L CB 1.761 43.850 42.059 0.049 0.000 1.218 1072 L HN 0.430 nan 8.230 nan 0.000 0.424 1073 P HA 0.122 nan 4.420 nan 0.000 0.273 1073 P C 0.193 177.471 177.300 -0.036 0.000 1.250 1073 P CA -0.165 62.933 63.100 -0.003 0.000 0.793 1073 P CB 0.814 32.514 31.700 0.000 0.000 1.011 1074 G N -1.023 107.740 108.800 -0.061 0.000 2.773 1074 G HA2 0.560 4.520 3.960 0.001 0.000 0.186 1074 G HA3 0.560 4.520 3.960 0.001 0.000 0.186 1074 G C -0.154 174.715 174.900 -0.052 0.000 1.411 1074 G CA -0.485 44.576 45.100 -0.065 0.000 1.054 1074 G HN 0.829 nan 8.290 nan 0.000 0.579 1075 G N -1.066 107.695 108.800 -0.064 0.000 3.190 1075 G HA2 -0.163 3.798 3.960 0.001 0.000 0.686 1075 G HA3 -0.163 3.798 3.960 0.001 0.000 0.686 1075 G C 0.491 175.360 174.900 -0.052 0.000 1.033 1075 G CA 0.252 45.317 45.100 -0.059 0.000 0.797 1075 G HN 0.568 nan 8.290 nan 0.000 0.567 1076 N N 0.514 119.179 118.700 -0.058 0.000 2.018 1076 N HA -0.170 4.571 4.740 0.001 0.000 0.196 1076 N C 2.464 177.955 175.510 -0.031 0.000 1.043 1076 N CA 1.744 54.767 53.050 -0.046 0.000 0.856 1076 N CB -0.184 38.274 38.487 -0.048 0.000 1.042 1076 N HN 0.659 nan 8.380 nan 0.000 0.423 1077 L N 1.248 122.454 121.223 -0.028 0.000 2.017 1077 L HA 0.004 4.344 4.340 0.001 0.000 0.208 1077 L C 2.210 179.071 176.870 -0.015 0.000 1.073 1077 L CA 1.921 56.749 54.840 -0.020 0.000 0.745 1077 L CB -1.227 40.821 42.059 -0.018 0.000 0.894 1077 L HN 0.173 nan 8.230 nan 0.000 0.432 1078 G N -1.129 107.661 108.800 -0.018 0.000 2.418 1078 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 1078 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 1078 G C 1.600 176.495 174.900 -0.007 0.000 1.158 1078 G CA 0.872 45.965 45.100 -0.012 0.000 0.771 1078 G HN 0.647 nan 8.290 nan 0.000 0.545 1079 A N 0.079 122.890 122.820 -0.014 0.000 1.902 1079 A HA -0.089 4.231 4.320 0.001 0.000 0.217 1079 A C 2.276 179.854 177.584 -0.009 0.000 1.181 1079 A CA 2.024 54.054 52.037 -0.011 0.000 0.623 1079 A CB -0.511 18.477 19.000 -0.021 0.000 0.818 1079 A HN 0.457 nan 8.150 nan 0.000 0.443 1080 Q N -0.104 119.688 119.800 -0.013 0.000 2.050 1080 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 1080 Q C 1.898 177.894 176.000 -0.006 0.000 0.980 1080 Q CA 1.983 57.778 55.803 -0.014 0.000 0.840 1080 Q CB -0.256 28.474 28.738 -0.014 0.000 0.898 1080 Q HN 0.844 nan 8.270 nan 0.000 0.424 1081 N N -0.210 118.491 118.700 0.002 0.000 2.166 1081 N HA -0.138 4.602 4.740 0.001 0.000 0.186 1081 N C 1.865 177.395 175.510 0.033 0.000 1.019 1081 N CA 0.894 53.951 53.050 0.012 0.000 0.856 1081 N CB -0.012 38.480 38.487 0.009 0.000 0.993 1081 N HN 0.215 nan 8.380 nan 0.000 0.426 1082 L N 0.256 121.502 121.223 0.038 0.000 2.056 1082 L HA -0.101 4.240 4.340 0.001 0.000 0.207 1082 L C 2.233 179.186 176.870 0.138 0.000 1.078 1082 L CA 0.846 55.736 54.840 0.084 0.000 0.749 1082 L CB -0.356 41.745 42.059 0.069 0.000 0.901 1082 L HN 0.135 nan 8.230 nan 0.000 0.433 1083 S N -0.335 115.373 115.700 0.014 0.000 2.399 1083 S HA -0.181 4.290 4.470 0.001 0.000 0.231 1083 S C 1.642 176.159 174.600 -0.140 0.000 1.022 1083 S CA 1.238 59.343 58.200 -0.158 0.000 0.983 1083 S CB -0.167 62.959 63.200 -0.124 0.000 0.803 1083 S HN 0.462 nan 8.310 nan 0.000 0.480 1084 E N 0.709 120.907 120.200 -0.002 0.000 2.479 1084 E HA 0.140 4.491 4.350 0.001 0.000 0.193 1084 E C 0.288 176.945 176.600 0.094 0.000 1.049 1084 E CA -0.193 56.225 56.400 0.030 0.000 0.870 1084 E CB 0.346 30.056 29.700 0.016 0.000 0.944 1084 E HN 0.154 nan 8.360 nan 0.000 0.492 1085 S N 0.078 115.870 115.700 0.154 0.000 2.489 1085 S HA 0.341 4.812 4.470 0.001 0.000 0.277 1085 S C 0.910 175.591 174.600 0.135 0.000 1.230 1085 S CA -0.226 58.047 58.200 0.123 0.000 1.053 1085 S CB 1.254 64.503 63.200 0.082 0.000 0.955 1085 S HN 0.243 nan 8.310 nan 0.000 0.488 1086 A N 4.778 127.637 122.820 0.064 0.000 2.067 1086 A HA 0.283 4.604 4.320 0.001 0.000 0.217 1086 A C 2.159 179.718 177.584 -0.041 0.000 1.156 1086 A CA 1.183 53.233 52.037 0.022 0.000 0.683 1086 A CB -0.785 18.227 19.000 0.020 0.000 0.808 1086 A HN 1.072 nan 8.150 nan 0.000 0.455 1087 A N -0.466 122.337 122.820 -0.030 0.000 1.929 1087 A HA 0.073 4.393 4.320 0.001 0.000 0.216 1087 A C 2.103 179.633 177.584 -0.091 0.000 1.176 1087 A CA 1.543 53.553 52.037 -0.045 0.000 0.628 1087 A CB -0.660 18.328 19.000 -0.020 0.000 0.816 1087 A HN 0.322 nan 8.150 nan 0.000 0.444 1088 V N 0.227 120.072 119.914 -0.116 0.000 2.427 1088 V HA -0.230 3.890 4.120 0.001 0.000 0.248 1088 V C 2.470 178.306 176.094 -0.429 0.000 1.051 1088 V CA 2.224 64.411 62.300 -0.188 0.000 1.048 1088 V CB -0.605 31.180 31.823 -0.063 0.000 0.666 1088 V HN 0.633 nan 8.190 nan 0.000 0.456 1089 K N 0.261 120.278 120.400 -0.638 0.000 2.026 1089 K HA -0.269 4.052 4.320 0.001 0.000 0.208 1089 K C 2.274 178.715 176.600 -0.265 0.000 1.048 1089 K CA 2.095 58.001 56.287 -0.635 0.000 0.929 1089 K CB -0.169 32.128 32.500 -0.339 0.000 0.713 1089 K HN 0.591 nan 8.250 nan 0.000 0.439 1090 E N 0.679 120.779 120.200 -0.167 0.000 2.038 1090 E HA -0.229 4.121 4.350 0.001 0.000 0.195 1090 E C 2.035 178.589 176.600 -0.076 0.000 1.000 1090 E CA 1.687 58.032 56.400 -0.091 0.000 0.803 1090 E CB -0.141 29.524 29.700 -0.058 0.000 0.750 1090 E HN 0.355 nan 8.360 nan 0.000 0.448 1091 I N 0.891 121.413 120.570 -0.080 0.000 2.127 1091 I HA -0.317 3.853 4.170 0.001 0.000 0.241 1091 I C 2.568 178.659 176.117 -0.045 0.000 1.075 1091 I CA 1.073 62.346 61.300 -0.045 0.000 1.334 1091 I CB -0.322 37.649 38.000 -0.047 0.000 1.040 1091 I HN 0.239 nan 8.210 nan 0.000 0.405 1092 L N 0.139 121.312 121.223 -0.082 0.000 2.046 1092 L HA -0.193 4.147 4.340 0.001 0.000 0.208 1092 L C 2.676 179.522 176.870 -0.040 0.000 1.077 1092 L CA 1.152 55.961 54.840 -0.051 0.000 0.747 1092 L CB -0.706 41.318 42.059 -0.059 0.000 0.896 1092 L HN 0.178 nan 8.230 nan 0.000 0.432 1093 K N 0.019 120.379 120.400 -0.065 0.000 2.057 1093 K HA -0.193 4.128 4.320 0.001 0.000 0.207 1093 K C 2.042 178.624 176.600 -0.030 0.000 1.049 1093 K CA 1.151 57.407 56.287 -0.050 0.000 0.931 1093 K CB -0.290 32.172 32.500 -0.063 0.000 0.714 1093 K HN 0.244 nan 8.250 nan 0.000 0.440 1094 E N 1.076 121.262 120.200 -0.025 0.000 2.106 1094 E HA -0.205 4.145 4.350 0.001 0.000 0.192 1094 E C 1.955 178.557 176.600 0.004 0.000 0.984 1094 E CA 1.139 57.534 56.400 -0.009 0.000 0.806 1094 E CB 0.212 29.910 29.700 -0.003 0.000 0.750 1094 E HN 0.189 nan 8.360 nan 0.000 0.458 1095 Q N 1.158 120.964 119.800 0.011 0.000 2.079 1095 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 1095 Q C 1.991 178.002 176.000 0.018 0.000 0.974 1095 Q CA 2.082 57.900 55.803 0.025 0.000 0.840 1095 Q CB -0.172 28.585 28.738 0.032 0.000 0.898 1095 Q HN 0.356 nan 8.270 nan 0.000 0.430 1096 E N 0.063 120.269 120.200 0.011 0.000 2.017 1096 E HA -0.213 4.137 4.350 0.001 0.000 0.193 1096 E C 1.442 178.046 176.600 0.007 0.000 0.997 1096 E CA 1.484 57.891 56.400 0.012 0.000 0.804 1096 E CB -0.306 29.396 29.700 0.004 0.000 0.757 1096 E HN 0.766 nan 8.360 nan 0.000 0.448 1097 N N 0.150 118.850 118.700 -0.001 0.000 2.520 1097 N HA -0.169 4.571 4.740 0.001 0.000 0.185 1097 N C 1.739 177.250 175.510 0.001 0.000 1.068 1097 N CA 0.543 53.592 53.050 -0.002 0.000 0.911 1097 N CB -0.277 38.205 38.487 -0.008 0.000 0.961 1097 N HN 0.167 nan 8.380 nan 0.000 0.446 1098 R N 0.516 121.019 120.500 0.004 0.000 2.317 1098 R HA 0.168 4.508 4.340 0.001 0.000 0.208 1098 R C -0.273 176.032 176.300 0.008 0.000 0.914 1098 R CA -0.238 55.865 56.100 0.005 0.000 1.060 1098 R CB 0.213 30.517 30.300 0.006 0.000 1.015 1098 R HN -0.203 nan 8.270 nan 0.000 0.498 1099 K N 0.328 120.735 120.400 0.012 0.000 3.239 1099 K HA -0.104 4.216 4.320 0.001 0.000 0.270 1099 K C -0.284 176.327 176.600 0.018 0.000 1.049 1099 K CA 1.111 57.407 56.287 0.015 0.000 0.769 1099 K CB -2.099 30.408 32.500 0.013 0.000 1.305 1099 K HN 0.625 nan 8.250 nan 0.000 0.469 1100 G N 0.001 108.815 108.800 0.023 0.000 2.441 1100 G HA2 0.609 4.570 3.960 0.001 0.000 0.334 1100 G HA3 0.609 4.570 3.960 0.001 0.000 0.334 1100 G C -0.476 174.442 174.900 0.030 0.000 1.161 1100 G CA -0.946 44.171 45.100 0.028 0.000 0.935 1100 G HN 0.195 nan 8.290 nan 0.000 0.488 1101 L N 0.740 121.979 121.223 0.028 0.000 2.416 1101 L HA 0.520 4.861 4.340 0.001 0.000 0.272 1101 L C -0.258 176.631 176.870 0.032 0.000 1.161 1101 L CA 0.046 54.901 54.840 0.026 0.000 0.845 1101 L CB 0.386 42.452 42.059 0.011 0.000 1.119 1101 L HN 0.337 nan 8.230 nan 0.000 0.464 1102 I N 5.129 125.725 120.570 0.044 0.000 2.447 1102 I HA 0.574 4.745 4.170 0.001 0.000 0.287 1102 I C -0.513 175.654 176.117 0.085 0.000 1.023 1102 I CA -0.610 60.724 61.300 0.056 0.000 1.083 1102 I CB 1.737 39.773 38.000 0.061 0.000 1.245 1102 I HN 0.770 nan 8.210 nan 0.000 0.434 1103 A N 5.349 128.237 122.820 0.114 0.000 2.319 1103 A HA 0.923 5.243 4.320 0.001 0.000 0.310 1103 A C -0.703 177.085 177.584 0.340 0.000 1.152 1103 A CA -0.452 51.737 52.037 0.253 0.000 0.783 1103 A CB 1.321 20.407 19.000 0.142 0.000 1.184 1103 A HN 0.775 nan 8.150 nan 0.000 0.474 1104 A N 2.492 125.454 122.820 0.237 0.000 2.386 1104 A HA 0.819 5.139 4.320 0.001 0.000 0.311 1104 A C -0.824 176.596 177.584 -0.273 0.000 1.068 1104 A CA -0.435 51.620 52.037 0.029 0.000 0.743 1104 A CB 0.970 19.973 19.000 0.004 0.000 1.258 1104 A HN 1.339 nan 8.150 nan 0.000 0.429 1105 I N 1.568 121.878 120.570 -0.434 0.000 2.730 1105 I HA 0.522 4.693 4.170 0.001 0.000 0.298 1105 I C 0.755 176.706 176.117 -0.277 0.000 1.089 1105 I CA -0.136 60.806 61.300 -0.596 0.000 1.041 1105 I CB 1.631 38.958 38.000 -1.123 0.000 1.235 1105 I HN 1.298 nan 8.210 nan 0.000 0.423 1106 C N 4.074 123.263 119.300 -0.186 0.000 5.860 1106 C HA -0.343 4.118 4.460 0.001 0.000 0.327 1106 C C 2.076 177.056 174.990 -0.016 0.000 2.423 1106 C CA 1.297 60.289 59.018 -0.045 0.000 2.188 1106 C CB -1.694 26.011 27.740 -0.059 0.000 3.236 1106 C HN 1.063 nan 8.230 nan 0.000 0.278 1107 A N 0.701 123.496 122.820 -0.042 0.000 2.267 1107 A HA 0.469 4.790 4.320 0.001 0.000 0.213 1107 A C 2.020 179.582 177.584 -0.036 0.000 1.192 1107 A CA 1.873 53.892 52.037 -0.030 0.000 0.851 1107 A CB -0.819 18.154 19.000 -0.047 0.000 0.881 1107 A HN 1.909 nan 8.150 nan 0.000 0.494 1108 G N 1.337 110.103 108.800 -0.057 0.000 2.440 1108 G HA2 -0.166 3.794 3.960 0.001 0.000 0.218 1108 G HA3 -0.166 3.794 3.960 0.001 0.000 0.218 1108 G C -0.371 174.511 174.900 -0.030 0.000 1.154 1108 G CA 1.247 46.320 45.100 -0.045 0.000 0.767 1108 G HN 0.488 nan 8.290 nan 0.000 0.552 1109 P HA -0.063 nan 4.420 nan 0.000 0.223 1109 P C 2.094 179.368 177.300 -0.043 0.000 1.144 1109 P CA 1.773 64.838 63.100 -0.060 0.000 0.783 1109 P CB -0.258 31.380 31.700 -0.103 0.000 0.771 1110 T N -3.627 110.916 114.554 -0.018 0.000 3.007 1110 T HA -0.010 4.341 4.350 0.001 0.000 0.270 1110 T C 1.802 176.510 174.700 0.014 0.000 1.107 1110 T CA 0.974 63.078 62.100 0.007 0.000 1.118 1110 T CB -0.865 68.007 68.868 0.006 0.000 0.889 1110 T HN 0.006 nan 8.240 nan 0.000 0.506 1111 A N 1.399 124.227 122.820 0.013 0.000 2.014 1111 A HA 0.306 4.626 4.320 0.001 0.000 0.218 1111 A C 2.318 179.954 177.584 0.087 0.000 1.163 1111 A CA 0.675 52.720 52.037 0.013 0.000 0.652 1111 A CB -0.668 18.380 19.000 0.080 0.000 0.808 1111 A HN 0.556 nan 8.150 nan 0.000 0.449 1112 L N -0.947 120.345 121.223 0.115 0.000 2.141 1112 L HA -0.120 4.220 4.340 0.001 0.000 0.209 1112 L C 2.497 179.544 176.870 0.295 0.000 1.094 1112 L CA 0.897 55.849 54.840 0.186 0.000 0.763 1112 L CB -0.562 41.576 42.059 0.133 0.000 0.908 1112 L HN 0.474 nan 8.230 nan 0.000 0.437 1113 L N 0.661 122.059 121.223 0.293 0.000 2.005 1113 L HA -0.067 4.273 4.340 0.001 0.000 0.207 1113 L C 2.633 179.661 176.870 0.263 0.000 1.072 1113 L CA 2.035 57.156 54.840 0.468 0.000 0.744 1113 L CB -0.802 41.472 42.059 0.358 0.000 0.895 1113 L HN 0.100 nan 8.230 nan 0.000 0.433 1114 A N -1.560 121.293 122.820 0.055 0.000 2.076 1114 A HA -0.229 4.091 4.320 0.001 0.000 0.220 1114 A C 1.706 179.187 177.584 -0.171 0.000 1.160 1114 A CA 1.884 53.857 52.037 -0.106 0.000 0.653 1114 A CB -1.083 17.755 19.000 -0.270 0.000 0.801 1114 A HN 0.793 nan 8.150 nan 0.000 0.455 1115 H N -1.113 117.984 119.070 0.045 0.000 2.542 1115 H HA 0.257 4.814 4.556 0.001 0.000 0.283 1115 H C -0.522 174.733 175.328 -0.122 0.000 1.059 1115 H CA -0.191 55.843 56.048 -0.022 0.000 1.162 1115 H CB 0.146 29.903 29.762 -0.009 0.000 1.539 1115 H HN 0.568 nan 8.280 nan 0.000 0.543 1116 E N 1.291 121.424 120.200 -0.111 0.000 2.210 1116 E HA -0.185 4.165 4.350 0.001 0.000 0.201 1116 E C -0.753 175.488 176.600 -0.599 0.000 1.339 1116 E CA 0.026 55.980 56.400 -0.743 0.000 0.699 1116 E CB -0.808 28.449 29.700 -0.739 0.000 1.126 1116 E HN 0.410 nan 8.360 nan 0.000 0.355 1117 I N 0.400 120.873 120.570 -0.162 0.000 2.377 1117 I HA 0.258 4.429 4.170 0.001 0.000 0.293 1117 I C 1.584 177.820 176.117 0.198 0.000 0.987 1117 I CA 0.616 61.915 61.300 -0.002 0.000 1.185 1117 I CB 0.989 39.044 38.000 0.091 0.000 1.341 1117 I HN 0.410 nan 8.210 nan 0.000 0.455 1118 G N 5.800 114.681 108.800 0.134 0.000 2.225 1118 G HA2 -0.300 3.660 3.960 0.001 0.000 0.267 1118 G HA3 -0.300 3.660 3.960 0.001 0.000 0.267 1118 G C 0.410 175.533 174.900 0.371 0.000 1.024 1118 G CA -0.204 45.045 45.100 0.248 0.000 0.784 1118 G HN 0.573 nan 8.290 nan 0.000 0.507 1119 F N -0.091 119.834 119.950 -0.042 0.000 2.623 1119 F HA 0.235 4.763 4.527 0.001 0.000 0.386 1119 F C 1.815 177.524 175.800 -0.152 0.000 1.068 1119 F CA 1.273 59.074 58.000 -0.331 0.000 1.265 1119 F CB 0.562 39.407 39.000 -0.260 0.000 1.026 1119 F HN 0.613 nan 8.300 nan 0.000 0.568 1120 G N 2.102 110.869 108.800 -0.054 0.000 2.232 1120 G HA2 -0.259 3.702 3.960 0.001 0.000 0.226 1120 G HA3 -0.259 3.702 3.960 0.001 0.000 0.226 1120 G C 0.121 175.103 174.900 0.137 0.000 0.996 1120 G CA -0.080 45.046 45.100 0.043 0.000 0.626 1120 G HN 0.609 nan 8.290 nan 0.000 0.509 1121 S N 0.367 116.223 115.700 0.260 0.000 2.584 1121 S HA 0.434 4.905 4.470 0.001 0.000 0.270 1121 S C 0.403 175.151 174.600 0.247 0.000 1.346 1121 S CA 0.142 58.497 58.200 0.259 0.000 1.018 1121 S CB 1.439 64.815 63.200 0.293 0.000 0.899 1121 S HN 0.537 nan 8.310 nan 0.000 0.542 1122 K N 1.950 122.429 120.400 0.132 0.000 2.276 1122 K HA 0.453 4.773 4.320 0.001 0.000 0.285 1122 K C -0.610 175.997 176.600 0.013 0.000 1.062 1122 K CA -0.434 55.895 56.287 0.069 0.000 0.918 1122 K CB 0.213 32.732 32.500 0.032 0.000 1.055 1122 K HN 0.464 nan 8.250 nan 0.000 0.477 1123 V N -0.191 119.690 119.914 -0.054 0.000 3.130 1123 V HA 0.684 4.805 4.120 0.001 0.000 0.310 1123 V C -0.744 175.135 176.094 -0.358 0.000 1.158 1123 V CA -0.739 61.466 62.300 -0.159 0.000 1.029 1123 V CB 1.752 33.450 31.823 -0.208 0.000 1.057 1123 V HN 0.738 nan 8.190 nan 0.000 0.436 1124 T N 1.012 115.363 114.554 -0.338 0.000 2.916 1124 T HA 0.926 5.277 4.350 0.001 0.000 0.292 1124 T C -0.343 174.237 174.700 -0.199 0.000 1.064 1124 T CA 0.511 62.321 62.100 -0.482 0.000 1.011 1124 T CB 1.813 70.479 68.868 -0.337 0.000 1.152 1124 T HN 1.840 nan 8.240 nan 0.000 0.510 1125 T N -0.441 114.082 114.554 -0.051 0.000 2.665 1125 T HA 0.446 4.796 4.350 0.001 0.000 0.303 1125 T C -0.824 173.932 174.700 0.094 0.000 1.334 1125 T CA -0.754 61.379 62.100 0.055 0.000 1.011 1125 T CB 0.545 69.503 68.868 0.150 0.000 1.573 1125 T HN 0.798 nan 8.240 nan 0.000 0.492 1126 H N 1.245 120.326 119.070 0.019 0.000 2.732 1126 H HA 0.330 4.886 4.556 0.000 0.000 0.351 1126 H C -1.813 173.550 175.328 0.058 0.000 1.090 1126 H CA -0.942 55.117 56.048 0.017 0.000 1.431 1126 H CB 1.131 30.887 29.762 -0.011 0.000 1.447 1126 H HN 0.282 nan 8.280 nan 0.000 0.582 1127 P HA -0.204 nan 4.420 nan 0.000 0.217 1127 P C 1.008 178.342 177.300 0.056 0.000 1.148 1127 P CA 1.406 64.463 63.100 -0.073 0.000 0.834 1127 P CB 0.158 31.753 31.700 -0.175 0.000 0.783 1128 L N -2.344 119.047 121.223 0.280 0.000 2.610 1128 L HA 0.067 4.408 4.340 0.001 0.000 0.232 1128 L C 1.759 178.690 176.870 0.101 0.000 1.149 1128 L CA 0.535 55.491 54.840 0.193 0.000 0.872 1128 L CB -0.482 41.707 42.059 0.215 0.000 0.992 1128 L HN -0.020 nan 8.230 nan 0.000 0.447 1129 A N -0.918 121.967 122.820 0.109 0.000 2.469 1129 A HA 0.044 4.365 4.320 0.001 0.000 0.245 1129 A C 2.087 179.681 177.584 0.018 0.000 1.221 1129 A CA -0.224 51.847 52.037 0.056 0.000 0.946 1129 A CB 0.101 19.144 19.000 0.073 0.000 1.049 1129 A HN 0.184 nan 8.150 nan 0.000 0.529 1130 K N 0.839 121.214 120.400 -0.042 0.000 2.032 1130 K HA -0.229 4.092 4.320 0.001 0.000 0.209 1130 K C 0.985 177.452 176.600 -0.222 0.000 1.048 1130 K CA 2.072 58.207 56.287 -0.254 0.000 0.927 1130 K CB -0.179 31.980 32.500 -0.568 0.000 0.712 1130 K HN 0.387 nan 8.250 nan 0.000 0.441 1131 D N 1.046 121.356 120.400 -0.149 0.000 2.097 1131 D HA -0.147 4.494 4.640 0.001 0.000 0.195 1131 D C 1.010 177.280 176.300 -0.050 0.000 0.989 1131 D CA 0.849 54.787 54.000 -0.104 0.000 0.827 1131 D CB -0.147 40.608 40.800 -0.075 0.000 0.966 1131 D HN 0.301 nan 8.370 nan 0.000 0.456 1136 G N 1.704 110.386 108.800 -0.198 0.000 2.231 1136 G HA2 0.068 4.028 3.960 0.001 0.000 0.206 1136 G HA3 0.068 4.028 3.960 0.001 0.000 0.206 1136 G C 0.877 175.307 174.900 -0.782 0.000 0.996 1136 G CA 0.536 45.337 45.100 -0.498 0.000 0.645 1136 G HN 1.795 nan 8.290 nan 0.000 0.498 1137 G N 0.026 108.557 108.800 -0.448 0.000 2.283 1137 G HA2 -0.309 3.651 3.960 0.001 0.000 0.280 1137 G HA3 -0.309 3.651 3.960 0.001 0.000 0.280 1137 G C 0.584 175.214 174.900 -0.450 0.000 1.029 1137 G CA 1.164 46.063 45.100 -0.334 0.000 0.840 1137 G HN 1.051 nan 8.290 nan 0.000 0.505 1138 H N -1.700 117.121 119.070 -0.416 0.000 2.543 1138 H HA 0.294 4.850 4.556 0.001 0.000 0.269 1138 H C 0.406 175.153 175.328 -0.968 0.000 1.005 1138 H CA 0.955 56.448 56.048 -0.926 0.000 1.146 1138 H CB 0.182 28.827 29.762 -1.862 0.000 1.353 1138 H HN 0.648 nan 8.280 nan 0.000 0.595 1139 Y N -1.212 119.046 120.300 -0.070 0.000 2.638 1139 Y HA 0.244 4.794 4.550 0.001 0.000 0.335 1139 Y C 0.086 176.004 175.900 0.030 0.000 1.155 1139 Y CA -0.998 57.113 58.100 0.019 0.000 1.046 1139 Y CB 1.237 39.739 38.460 0.069 0.000 1.303 1139 Y HN -0.301 nan 8.280 nan 0.000 0.460 1140 T N 1.403 116.095 114.554 0.231 0.000 2.771 1140 T HA 0.274 4.624 4.350 0.001 0.000 0.281 1140 T C -1.235 173.565 174.700 0.167 0.000 0.982 1140 T CA -0.424 61.767 62.100 0.152 0.000 0.978 1140 T CB 0.083 69.009 68.868 0.095 0.000 0.930 1140 T HN 0.379 nan 8.240 nan 0.000 0.447 1141 Y N 2.444 122.771 120.300 0.044 0.000 2.336 1141 Y HA 0.456 5.006 4.550 0.001 0.000 0.331 1141 Y C 0.600 176.507 175.900 0.011 0.000 1.211 1141 Y CA 0.116 58.229 58.100 0.021 0.000 1.346 1141 Y CB 0.922 39.386 38.460 0.007 0.000 1.271 1141 Y HN 0.565 nan 8.280 nan 0.000 0.538 1142 S N 3.037 118.345 115.700 -0.652 0.000 2.536 1142 S HA 0.306 4.777 4.470 0.001 0.000 0.287 1142 S C -0.086 174.245 174.600 -0.449 0.000 1.101 1142 S CA -0.674 57.300 58.200 -0.375 0.000 0.950 1142 S CB 1.496 64.543 63.200 -0.254 0.000 1.056 1142 S HN 0.759 nan 8.310 nan 0.000 0.481 1143 E N 2.362 122.468 120.200 -0.156 0.000 2.474 1143 E HA 0.253 4.604 4.350 0.001 0.000 0.195 1143 E C -0.065 176.489 176.600 -0.075 0.000 1.039 1143 E CA 0.060 56.419 56.400 -0.069 0.000 0.881 1143 E CB 0.100 29.808 29.700 0.014 0.000 0.970 1143 E HN 0.681 nan 8.360 nan 0.000 0.486 1144 N N 0.268 118.911 118.700 -0.094 0.000 2.492 1144 N HA 0.043 4.784 4.740 0.001 0.000 0.260 1144 N C 0.804 176.278 175.510 -0.059 0.000 1.215 1144 N CA -0.187 52.827 53.050 -0.060 0.000 0.923 1144 N CB 0.695 39.153 38.487 -0.048 0.000 1.092 1144 N HN 0.046 nan 8.380 nan 0.000 0.448 1145 R N 0.691 121.175 120.500 -0.028 0.000 2.105 1145 R HA -0.052 4.288 4.340 0.001 0.000 0.239 1145 R C -0.035 176.264 176.300 -0.002 0.000 1.135 1145 R CA 0.851 56.943 56.100 -0.014 0.000 0.967 1145 R CB 0.051 30.358 30.300 0.010 0.000 0.861 1145 R HN 0.305 nan 8.270 nan 0.000 0.442 1146 V N 0.641 120.563 119.914 0.012 0.000 2.686 1146 V HA 0.234 4.354 4.120 0.001 0.000 0.306 1146 V C -1.205 174.899 176.094 0.017 0.000 1.065 1146 V CA -0.908 61.420 62.300 0.045 0.000 0.894 1146 V CB 2.047 33.925 31.823 0.093 0.000 1.004 1146 V HN 0.031 nan 8.190 nan 0.000 0.424 1147 E N 3.517 123.724 120.200 0.012 0.000 2.246 1147 E HA 0.508 4.858 4.350 0.001 0.000 0.266 1147 E C -1.007 175.606 176.600 0.022 0.000 0.880 1147 E CA -0.583 55.813 56.400 -0.007 0.000 0.762 1147 E CB 1.774 31.438 29.700 -0.061 0.000 1.180 1147 E HN 0.589 nan 8.360 nan 0.000 0.416 1148 K N 3.827 124.242 120.400 0.024 0.000 2.483 1148 K HA 0.299 4.620 4.320 0.001 0.000 0.256 1148 K C -1.393 175.225 176.600 0.030 0.000 0.961 1148 K CA -0.667 55.641 56.287 0.034 0.000 0.873 1148 K CB 0.914 33.433 32.500 0.032 0.000 1.107 1148 K HN 0.422 nan 8.250 nan 0.000 0.432 1149 D N 4.047 124.471 120.400 0.039 0.000 2.477 1149 D HA 0.329 4.969 4.640 0.001 0.000 0.239 1149 D C 0.645 176.975 176.300 0.051 0.000 1.102 1149 D CA 0.788 54.815 54.000 0.045 0.000 0.901 1149 D CB 0.749 41.584 40.800 0.058 0.000 1.026 1149 D HN 0.853 nan 8.370 nan 0.000 0.515 1150 G N 3.007 111.831 108.800 0.040 0.000 2.561 1150 G HA2 -0.297 3.663 3.960 0.001 0.000 0.289 1150 G HA3 -0.297 3.663 3.960 0.001 0.000 0.289 1150 G C 0.700 175.623 174.900 0.039 0.000 1.169 1150 G CA 0.254 45.377 45.100 0.038 0.000 0.980 1150 G HN 0.513 nan 8.290 nan 0.000 0.550 1151 L N 1.055 122.304 121.223 0.043 0.000 2.653 1151 L HA 0.374 4.714 4.340 0.001 0.000 0.232 1151 L C 0.193 177.095 176.870 0.054 0.000 1.169 1151 L CA -0.149 54.717 54.840 0.042 0.000 0.951 1151 L CB -0.033 42.048 42.059 0.037 0.000 1.181 1151 L HN 0.233 nan 8.230 nan 0.000 0.460 1152 I N 1.565 122.173 120.570 0.064 0.000 2.354 1152 I HA 0.278 4.449 4.170 0.001 0.000 0.286 1152 I C -0.513 175.646 176.117 0.070 0.000 1.007 1152 I CA -0.213 61.132 61.300 0.076 0.000 1.167 1152 I CB 1.963 40.021 38.000 0.097 0.000 1.320 1152 I HN 0.004 nan 8.210 nan 0.000 0.458 1153 L N 8.020 129.297 121.223 0.089 0.000 2.343 1153 L HA 0.549 4.890 4.340 0.001 0.000 0.278 1153 L C -0.008 176.969 176.870 0.179 0.000 0.996 1153 L CA -0.087 54.824 54.840 0.120 0.000 0.831 1153 L CB 1.483 43.612 42.059 0.117 0.000 1.232 1153 L HN 0.733 nan 8.230 nan 0.000 0.413 1154 T N 0.552 115.162 114.554 0.094 0.000 2.942 1154 T HA 0.732 5.082 4.350 0.001 0.000 0.289 1154 T C -0.388 174.293 174.700 -0.031 0.000 1.044 1154 T CA -0.736 61.367 62.100 0.005 0.000 1.023 1154 T CB 2.026 70.847 68.868 -0.078 0.000 1.123 1154 T HN 0.482 nan 8.240 nan 0.000 0.512 1155 S N -1.320 114.263 115.700 -0.194 0.000 2.596 1155 S HA 0.453 4.923 4.470 0.001 0.000 0.270 1155 S C 0.605 175.093 174.600 -0.186 0.000 1.155 1155 S CA -0.887 57.199 58.200 -0.191 0.000 0.827 1155 S CB 1.687 64.711 63.200 -0.294 0.000 1.130 1155 S HN 0.684 nan 8.310 nan 0.000 0.467 1156 R N 0.959 121.392 120.500 -0.113 0.000 2.055 1156 R HA 0.268 4.608 4.340 0.001 0.000 0.226 1156 R C 1.205 177.508 176.300 0.004 0.000 1.135 1156 R CA 1.229 57.289 56.100 -0.067 0.000 0.959 1156 R CB -0.844 29.414 30.300 -0.070 0.000 0.854 1156 R HN 0.726 nan 8.270 nan 0.000 0.431 1157 G N -1.407 107.397 108.800 0.005 0.000 2.561 1157 G HA2 0.257 4.217 3.960 0.001 0.000 0.310 1157 G HA3 0.257 4.217 3.960 0.001 0.000 0.310 1157 G C -2.475 172.441 174.900 0.027 0.000 1.292 1157 G CA -0.752 44.395 45.100 0.079 0.000 0.811 1157 G HN -0.215 nan 8.290 nan 0.000 0.482 1158 P HA -0.028 nan 4.420 nan 0.000 0.216 1158 P C 1.850 179.191 177.300 0.069 0.000 1.150 1158 P CA 1.965 65.084 63.100 0.032 0.000 0.843 1158 P CB 0.105 31.825 31.700 0.033 0.000 0.787 1159 G N -1.495 107.354 108.800 0.081 0.000 2.848 1159 G HA2 -0.111 3.850 3.960 0.001 0.000 0.208 1159 G HA3 -0.111 3.850 3.960 0.001 0.000 0.208 1159 G C 1.067 176.038 174.900 0.117 0.000 1.152 1159 G CA 1.163 46.326 45.100 0.105 0.000 0.789 1159 G HN 0.392 nan 8.290 nan 0.000 0.531 1160 T N -3.883 110.728 114.554 0.094 0.000 3.040 1160 T HA 0.207 4.557 4.350 0.001 0.000 0.266 1160 T C 2.144 176.936 174.700 0.153 0.000 1.005 1160 T CA 0.757 62.920 62.100 0.105 0.000 0.906 1160 T CB 0.316 69.212 68.868 0.047 0.000 1.082 1160 T HN -0.006 nan 8.240 nan 0.000 0.531 1161 S N 1.475 117.249 115.700 0.123 0.000 2.365 1161 S HA -0.035 4.435 4.470 0.001 0.000 0.225 1161 S C 1.289 175.961 174.600 0.120 0.000 1.039 1161 S CA 1.425 59.696 58.200 0.118 0.000 1.033 1161 S CB -0.606 62.576 63.200 -0.030 0.000 0.887 1161 S HN 0.552 nan 8.310 nan 0.000 0.447 1162 F N 1.680 121.694 119.950 0.107 0.000 2.134 1162 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 1162 F C 2.503 178.346 175.800 0.073 0.000 1.097 1162 F CA 1.253 59.296 58.000 0.073 0.000 1.264 1162 F CB -0.382 38.645 39.000 0.046 0.000 1.001 1162 F HN 0.236 nan 8.300 nan 0.000 0.479 1163 E N -0.430 119.939 120.200 0.281 0.000 2.051 1163 E HA -0.239 4.112 4.350 0.001 0.000 0.192 1163 E C 2.004 178.714 176.600 0.183 0.000 0.991 1163 E CA 1.420 57.931 56.400 0.185 0.000 0.799 1163 E CB -0.474 29.315 29.700 0.149 0.000 0.748 1163 E HN 0.360 nan 8.360 nan 0.000 0.449 1164 F N 1.828 121.801 119.950 0.039 0.000 2.091 1164 F HA -0.251 4.277 4.527 0.002 0.000 0.299 1164 F C 2.179 177.980 175.800 0.003 0.000 1.103 1164 F CA 1.634 59.640 58.000 0.009 0.000 1.228 1164 F CB -0.605 38.391 39.000 -0.007 0.000 0.984 1164 F HN -0.037 nan 8.300 nan 0.000 0.477 1165 A N 0.612 123.377 122.820 -0.092 0.000 1.877 1165 A HA -0.117 4.203 4.320 0.001 0.000 0.216 1165 A C 2.340 179.842 177.584 -0.137 0.000 1.186 1165 A CA 1.773 53.675 52.037 -0.225 0.000 0.620 1165 A CB -1.238 17.695 19.000 -0.112 0.000 0.822 1165 A HN 0.499 nan 8.150 nan 0.000 0.443 1166 L N -0.797 120.414 121.223 -0.020 0.000 2.201 1166 L HA -0.166 4.175 4.340 0.001 0.000 0.212 1166 L C 3.004 179.857 176.870 -0.029 0.000 1.105 1166 L CA 0.838 55.678 54.840 0.001 0.000 0.775 1166 L CB -0.482 41.611 42.059 0.056 0.000 0.913 1166 L HN 0.448 nan 8.230 nan 0.000 0.440 1167 A N 0.323 123.117 122.820 -0.042 0.000 1.930 1167 A HA -0.132 4.189 4.320 0.001 0.000 0.217 1167 A C 2.202 179.733 177.584 -0.089 0.000 1.175 1167 A CA 1.285 53.297 52.037 -0.041 0.000 0.627 1167 A CB -0.492 18.505 19.000 -0.005 0.000 0.815 1167 A HN 0.346 nan 8.150 nan 0.000 0.443 1168 I N -0.551 119.910 120.570 -0.182 0.000 2.252 1168 I HA -0.179 3.991 4.170 0.001 0.000 0.245 1168 I C 2.307 178.358 176.117 -0.110 0.000 1.102 1168 I CA 0.912 62.100 61.300 -0.187 0.000 1.385 1168 I CB -0.320 37.492 38.000 -0.313 0.000 1.064 1168 I HN 0.133 nan 8.210 nan 0.000 0.414 1169 V N 0.966 120.822 119.914 -0.095 0.000 2.295 1169 V HA -0.315 3.805 4.120 0.001 0.000 0.246 1169 V C 2.511 178.585 176.094 -0.034 0.000 1.049 1169 V CA 2.291 64.559 62.300 -0.054 0.000 1.024 1169 V CB -0.688 31.113 31.823 -0.037 0.000 0.648 1169 V HN 0.515 nan 8.190 nan 0.000 0.447 1170 E N 0.412 120.594 120.200 -0.030 0.000 2.077 1170 E HA -0.221 4.129 4.350 0.001 0.000 0.193 1170 E C 2.208 178.797 176.600 -0.018 0.000 0.989 1170 E CA 1.384 57.774 56.400 -0.017 0.000 0.800 1170 E CB -0.285 29.408 29.700 -0.010 0.000 0.746 1170 E HN 0.547 nan 8.360 nan 0.000 0.452 1171 A N 0.365 123.169 122.820 -0.026 0.000 1.940 1171 A HA -0.156 4.164 4.320 0.001 0.000 0.219 1171 A C 2.008 179.582 177.584 -0.017 0.000 1.176 1171 A CA 1.285 53.310 52.037 -0.020 0.000 0.631 1171 A CB -0.351 18.632 19.000 -0.028 0.000 0.814 1171 A HN 0.297 nan 8.150 nan 0.000 0.446 1172 L N -0.440 120.769 121.223 -0.023 0.000 2.168 1172 L HA 0.067 4.407 4.340 0.001 0.000 0.203 1172 L C 1.513 178.376 176.870 -0.012 0.000 1.078 1172 L CA 1.332 56.162 54.840 -0.016 0.000 0.780 1172 L CB -0.415 41.632 42.059 -0.020 0.000 0.939 1172 L HN 0.378 nan 8.230 nan 0.000 0.451 1173 N N -0.602 118.090 118.700 -0.013 0.000 2.205 1173 N HA 0.280 5.020 4.740 0.001 0.000 0.201 1173 N C 0.616 176.122 175.510 -0.006 0.000 1.128 1173 N CA 0.853 53.898 53.050 -0.008 0.000 0.867 1173 N CB 1.236 39.718 38.487 -0.008 0.000 0.996 1173 N HN 0.258 nan 8.380 nan 0.000 0.503 1174 G N 1.714 110.510 108.800 -0.007 0.000 2.690 1174 G HA2 -0.235 3.726 3.960 0.001 0.000 0.686 1174 G HA3 -0.235 3.726 3.960 0.001 0.000 0.686 1174 G C 0.371 175.269 174.900 -0.003 0.000 1.277 1174 G CA -0.457 44.641 45.100 -0.004 0.000 0.799 1174 G HN 0.071 nan 8.290 nan 0.000 0.613 1175 K N 0.052 120.452 120.400 -0.001 0.000 2.044 1175 K HA -0.180 4.141 4.320 0.001 0.000 0.210 1175 K C 2.258 178.859 176.600 0.001 0.000 1.049 1175 K CA 2.014 58.302 56.287 0.001 0.000 0.927 1175 K CB -0.079 32.422 32.500 0.002 0.000 0.713 1175 K HN 0.494 nan 8.250 nan 0.000 0.443 1176 E N 0.903 121.103 120.200 0.001 0.000 2.110 1176 E HA -0.132 4.218 4.350 0.001 0.000 0.193 1176 E C 1.835 178.437 176.600 0.002 0.000 0.988 1176 E CA 0.903 57.304 56.400 0.002 0.000 0.804 1176 E CB -0.077 29.624 29.700 0.001 0.000 0.745 1176 E HN 0.032 nan 8.360 nan 0.000 0.458 1177 V N 0.596 120.511 119.914 0.001 0.000 2.358 1177 V HA -0.245 3.875 4.120 0.001 0.000 0.246 1177 V C 2.333 178.429 176.094 0.004 0.000 1.047 1177 V CA 1.749 64.050 62.300 0.002 0.000 1.035 1177 V CB -0.928 30.894 31.823 -0.001 0.000 0.658 1177 V HN 0.417 nan 8.190 nan 0.000 0.452 1178 A N 0.007 122.829 122.820 0.003 0.000 1.940 1178 A HA -0.136 4.184 4.320 0.001 0.000 0.219 1178 A C 2.408 179.999 177.584 0.011 0.000 1.176 1178 A CA 2.137 54.178 52.037 0.006 0.000 0.631 1178 A CB -0.713 18.289 19.000 0.004 0.000 0.814 1178 A HN 0.572 nan 8.150 nan 0.000 0.446 1179 A N -0.724 122.100 122.820 0.008 0.000 1.898 1179 A HA -0.180 4.140 4.320 0.001 0.000 0.216 1179 A C 2.107 179.696 177.584 0.008 0.000 1.181 1179 A CA 1.575 53.616 52.037 0.007 0.000 0.620 1179 A CB -0.547 18.456 19.000 0.004 0.000 0.819 1179 A HN 0.647 nan 8.150 nan 0.000 0.442 1180 Q N -0.489 119.315 119.800 0.007 0.000 2.124 1180 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 1180 Q C 2.089 178.096 176.000 0.012 0.000 0.977 1180 Q CA 1.651 57.459 55.803 0.008 0.000 0.850 1180 Q CB -0.336 28.406 28.738 0.006 0.000 0.901 1180 Q HN 0.492 nan 8.270 nan 0.000 0.429 1181 V N 1.065 120.989 119.914 0.016 0.000 2.379 1181 V HA -0.241 3.879 4.120 0.001 0.000 0.245 1181 V C 2.223 178.337 176.094 0.035 0.000 1.044 1181 V CA 1.749 64.065 62.300 0.026 0.000 1.036 1181 V CB -0.441 31.399 31.823 0.029 0.000 0.664 1181 V HN 0.293 nan 8.190 nan 0.000 0.453 1182 K N 0.289 120.707 120.400 0.030 0.000 2.026 1182 K HA -0.175 4.146 4.320 0.001 0.000 0.208 1182 K C 2.246 178.849 176.600 0.005 0.000 1.048 1182 K CA 1.437 57.740 56.287 0.025 0.000 0.929 1182 K CB -0.402 32.109 32.500 0.018 0.000 0.713 1182 K HN 0.394 nan 8.250 nan 0.000 0.439 1183 A N 1.812 124.633 122.820 0.003 0.000 1.870 1183 A HA -0.185 4.136 4.320 0.001 0.000 0.219 1183 A C -0.417 177.163 177.584 -0.007 0.000 1.224 1183 A CA 2.093 54.127 52.037 -0.005 0.000 0.650 1183 A CB -1.947 17.052 19.000 -0.001 0.000 0.836 1183 A HN 0.381 nan 8.150 nan 0.000 0.454 1184 P HA -0.071 nan 4.420 nan 0.000 0.223 1184 P C 1.095 178.394 177.300 -0.001 0.000 1.144 1184 P CA 0.683 63.785 63.100 0.003 0.000 0.783 1184 P CB -0.144 31.564 31.700 0.014 0.000 0.771 1185 L N -1.739 119.480 121.223 -0.007 0.000 2.291 1185 L HA -0.050 4.290 4.340 0.001 0.000 0.214 1185 L C 0.544 177.357 176.870 -0.095 0.000 1.120 1185 L CA 0.273 55.093 54.840 -0.033 0.000 0.799 1185 L CB -0.628 41.405 42.059 -0.044 0.000 0.925 1185 L HN -0.234 nan 8.230 nan 0.000 0.446 1186 V N -0.127 119.740 119.914 -0.079 0.000 6.086 1186 V HA -0.262 3.858 4.120 0.001 0.000 0.331 1186 V C 0.421 176.436 176.094 -0.132 0.000 0.467 1186 V CA 0.371 62.621 62.300 -0.084 0.000 0.678 1186 V CB -2.389 29.395 31.823 -0.065 0.000 0.318 1186 V HN 0.246 nan 8.190 nan 0.000 1.180 1187 L N -0.121 121.013 121.223 -0.148 0.000 2.567 1187 L HA 0.495 4.835 4.340 0.001 0.000 0.238 1187 L C 1.129 177.936 176.870 -0.106 0.000 1.168 1187 L CA -0.712 54.021 54.840 -0.180 0.000 0.817 1187 L CB 0.525 42.473 42.059 -0.186 0.000 1.409 1187 L HN 0.497 nan 8.230 nan 0.000 0.502 1188 K N 0.000 120.346 120.400 -0.089 0.000 2.780 1188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 1188 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 1188 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 1188 K HN 0.000 nan 8.250 nan 0.000 0.543