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 2ftk_1_F DATA FIRST_RESID 1003 DATA SEQUENCE NEKILIVDDQ SGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LXMKIPGMDG IEILKRMKVI DENIRVIIMT AYGELDMIQE SKELGALTHF DATA SEQUENCE AKPFDIDEIR DAVKKYLPL 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 1003 N HA 0.000 nan 4.740 nan 0.000 0.220 1003 N C 0.000 175.574 175.510 0.106 0.000 1.280 1003 N CA 0.000 53.084 53.050 0.057 0.000 0.885 1003 N CB 0.000 38.511 38.487 0.040 0.000 1.341 1004 E N 2.004 122.305 120.200 0.168 0.000 2.229 1004 E HA 0.255 4.605 4.350 -0.000 0.000 0.283 1004 E C -0.756 175.963 176.600 0.199 0.000 1.030 1004 E CA -0.180 56.343 56.400 0.206 0.000 0.836 1004 E CB 1.247 31.130 29.700 0.306 0.000 1.068 1004 E HN 0.090 nan 8.360 nan 0.000 0.401 1005 K N 3.686 124.176 120.400 0.150 0.000 2.258 1005 K HA 0.369 4.689 4.320 -0.000 0.000 0.284 1005 K C -0.361 176.288 176.600 0.081 0.000 1.051 1005 K CA -0.052 56.353 56.287 0.197 0.000 0.923 1005 K CB 0.835 33.508 32.500 0.289 0.000 1.046 1005 K HN 0.407 nan 8.250 nan 0.000 0.474 1006 I N 4.204 124.812 120.570 0.064 0.000 2.447 1006 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 1006 I C -1.126 175.023 176.117 0.052 0.000 1.023 1006 I CA -1.168 60.075 61.300 -0.096 0.000 1.083 1006 I CB 1.599 39.350 38.000 -0.415 0.000 1.245 1006 I HN 0.322 nan 8.210 nan 0.000 0.434 1007 L N 8.313 129.557 121.223 0.034 0.000 2.275 1007 L HA 0.529 4.869 4.340 -0.000 0.000 0.288 1007 L C -0.663 176.232 176.870 0.042 0.000 1.046 1007 L CA -0.228 54.666 54.840 0.089 0.000 0.805 1007 L CB 0.872 42.957 42.059 0.043 0.000 1.193 1007 L HN 0.288 nan 8.230 nan 0.000 0.426 1008 I N 6.833 127.457 120.570 0.090 0.000 2.312 1008 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 1008 I C -0.433 175.737 176.117 0.088 0.000 1.008 1008 I CA -0.525 60.833 61.300 0.098 0.000 1.226 1008 I CB 1.335 39.420 38.000 0.142 0.000 1.371 1008 I HN 0.247 nan 8.210 nan 0.000 0.468 1009 V N 5.870 125.829 119.914 0.075 0.000 2.380 1009 V HA 0.503 4.623 4.120 -0.000 0.000 0.286 1009 V C -0.487 175.648 176.094 0.070 0.000 1.015 1009 V CA -0.396 61.941 62.300 0.063 0.000 0.834 1009 V CB 2.032 33.880 31.823 0.042 0.000 1.009 1009 V HN 0.686 nan 8.190 nan 0.000 0.428 1010 D N 2.671 123.112 120.400 0.068 0.000 2.927 1010 D HA 0.176 4.816 4.640 -0.000 0.000 0.219 1010 D C 0.283 176.613 176.300 0.050 0.000 1.248 1010 D CA -0.268 53.772 54.000 0.066 0.000 0.861 1010 D CB 2.786 43.637 40.800 0.084 0.000 1.677 1010 D HN 0.619 nan 8.370 nan 0.000 0.511 1011 D N 1.729 122.153 120.400 0.040 0.000 2.144 1011 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 1011 D C 0.677 176.995 176.300 0.029 0.000 0.978 1011 D CA 0.535 54.553 54.000 0.030 0.000 0.833 1011 D CB 0.187 41.001 40.800 0.024 0.000 0.961 1011 D HN 0.184 nan 8.370 nan 0.000 0.470 1012 Q N 1.282 121.100 119.800 0.030 0.000 2.244 1012 Q HA 0.044 4.384 4.340 -0.000 0.000 0.278 1012 Q C 1.055 177.072 176.000 0.028 0.000 1.093 1012 Q CA -0.024 55.793 55.803 0.024 0.000 0.916 1012 Q CB 1.291 30.040 28.738 0.019 0.000 1.159 1012 Q HN 0.066 nan 8.270 nan 0.000 0.384 1013 S N 3.014 118.727 115.700 0.023 0.000 2.343 1013 S HA -0.123 4.347 4.470 -0.000 0.000 0.219 1013 S C 1.734 176.348 174.600 0.024 0.000 1.033 1013 S CA 1.536 59.751 58.200 0.025 0.000 1.014 1013 S CB -0.707 62.505 63.200 0.019 0.000 0.915 1013 S HN 0.900 nan 8.310 nan 0.000 0.435 1014 G N 1.635 110.444 108.800 0.014 0.000 2.507 1014 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.221 1014 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.221 1014 G C 1.443 176.351 174.900 0.013 0.000 1.119 1014 G CA 1.167 46.272 45.100 0.008 0.000 0.751 1014 G HN 0.602 nan 8.290 nan 0.000 0.574 1015 I N -0.247 120.336 120.570 0.020 0.000 2.315 1015 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 1015 I C 3.044 179.203 176.117 0.070 0.000 1.117 1015 I CA 0.768 62.091 61.300 0.038 0.000 1.404 1015 I CB -0.229 37.798 38.000 0.046 0.000 1.071 1015 I HN 0.152 nan 8.210 nan 0.000 0.419 1016 R N 0.758 121.298 120.500 0.067 0.000 2.066 1016 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 1016 R C 2.331 178.672 176.300 0.068 0.000 1.131 1016 R CA 1.334 57.482 56.100 0.081 0.000 0.955 1016 R CB -0.321 30.021 30.300 0.070 0.000 0.851 1016 R HN 0.310 nan 8.270 nan 0.000 0.432 1017 I N 0.931 121.528 120.570 0.044 0.000 2.127 1017 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 1017 I C 2.464 178.592 176.117 0.019 0.000 1.075 1017 I CA 1.009 62.327 61.300 0.029 0.000 1.334 1017 I CB -0.397 37.613 38.000 0.017 0.000 1.040 1017 I HN 0.144 nan 8.210 nan 0.000 0.405 1018 L N 1.074 122.306 121.223 0.015 0.000 1.956 1018 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 1018 L C 2.364 179.219 176.870 -0.024 0.000 1.073 1018 L CA 2.013 56.850 54.840 -0.004 0.000 0.762 1018 L CB -0.675 41.384 42.059 -0.000 0.000 0.889 1018 L HN 0.127 nan 8.230 nan 0.000 0.433 1019 L N -0.400 120.832 121.223 0.017 0.000 2.083 1019 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 1019 L C 2.381 179.237 176.870 -0.023 0.000 1.083 1019 L CA 1.666 56.488 54.840 -0.031 0.000 0.752 1019 L CB -0.828 41.342 42.059 0.184 0.000 0.899 1019 L HN 0.502 nan 8.230 nan 0.000 0.433 1020 N N 0.439 119.183 118.700 0.073 0.000 2.084 1020 N HA -0.265 4.474 4.740 -0.000 0.000 0.190 1020 N C 1.806 177.338 175.510 0.037 0.000 1.030 1020 N CA 1.245 54.356 53.050 0.102 0.000 0.849 1020 N CB -0.003 38.527 38.487 0.071 0.000 1.012 1020 N HN 0.243 nan 8.380 nan 0.000 0.423 1021 E N -0.711 119.482 120.200 -0.012 0.000 2.515 1021 E HA -0.073 4.277 4.350 -0.000 0.000 0.201 1021 E C 1.044 177.597 176.600 -0.078 0.000 1.071 1021 E CA 0.256 56.638 56.400 -0.030 0.000 0.880 1021 E CB 0.253 29.935 29.700 -0.029 0.000 0.828 1021 E HN 0.253 nan 8.360 nan 0.000 0.540 1022 V N -0.201 119.606 119.914 -0.179 0.000 2.436 1022 V HA -0.106 4.014 4.120 -0.000 0.000 0.240 1022 V C 1.359 177.294 176.094 -0.265 0.000 1.040 1022 V CA 0.934 63.042 62.300 -0.321 0.000 1.052 1022 V CB -0.375 31.077 31.823 -0.619 0.000 0.707 1022 V HN 0.253 nan 8.190 nan 0.000 0.469 1023 F N 1.116 121.116 119.950 0.083 0.000 2.771 1023 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 1023 F C 1.901 177.811 175.800 0.183 0.000 1.177 1023 F CA 0.615 58.729 58.000 0.191 0.000 1.450 1023 F CB -1.253 37.821 39.000 0.124 0.000 1.114 1023 F HN 0.244 nan 8.300 nan 0.000 0.587 1024 N N -0.033 118.773 118.700 0.176 0.000 2.409 1024 N HA -0.049 4.691 4.740 -0.000 0.000 0.174 1024 N C 1.582 177.117 175.510 0.041 0.000 1.037 1024 N CA 0.160 53.267 53.050 0.095 0.000 0.898 1024 N CB 0.064 38.578 38.487 0.044 0.000 1.010 1024 N HN 0.228 nan 8.380 nan 0.000 0.445 1025 K N 0.776 121.193 120.400 0.028 0.000 2.439 1025 K HA 0.002 4.322 4.320 -0.000 0.000 0.197 1025 K C 0.489 177.085 176.600 -0.008 0.000 1.041 1025 K CA 0.738 57.023 56.287 -0.002 0.000 0.970 1025 K CB 0.289 32.779 32.500 -0.017 0.000 0.773 1025 K HN 0.139 nan 8.250 nan 0.000 0.479 1026 E N -0.182 120.032 120.200 0.023 0.000 2.451 1026 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 1026 E C 0.460 176.866 176.600 -0.324 0.000 1.027 1026 E CA 0.003 56.353 56.400 -0.084 0.000 0.914 1026 E CB 0.806 30.569 29.700 0.105 0.000 1.054 1026 E HN 0.371 nan 8.360 nan 0.000 0.461 1027 G N 1.680 110.384 108.800 -0.160 0.000 2.305 1027 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.287 1027 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.287 1027 G C -0.325 174.448 174.900 -0.211 0.000 1.036 1027 G CA 0.433 45.431 45.100 -0.170 0.000 0.887 1027 G HN 0.179 nan 8.290 nan 0.000 0.505 1028 Y N -1.097 119.228 120.300 0.041 0.000 2.453 1028 Y HA 0.555 5.105 4.550 -0.000 0.000 0.326 1028 Y C 0.839 176.726 175.900 -0.022 0.000 1.186 1028 Y CA -1.006 57.108 58.100 0.024 0.000 1.200 1028 Y CB 1.225 39.715 38.460 0.050 0.000 1.247 1028 Y HN 0.200 nan 8.280 nan 0.000 0.482 1029 Q N 1.932 121.813 119.800 0.135 0.000 2.406 1029 Q HA 0.241 4.581 4.340 -0.000 0.000 0.242 1029 Q C -0.795 175.071 176.000 -0.223 0.000 1.036 1029 Q CA -0.555 55.201 55.803 -0.078 0.000 0.904 1029 Q CB 0.420 29.133 28.738 -0.042 0.000 1.244 1029 Q HN 0.790 nan 8.270 nan 0.000 0.478 1030 T N 0.636 115.031 114.554 -0.265 0.000 2.845 1030 T HA 0.575 4.925 4.350 -0.000 0.000 0.288 1030 T C -0.404 174.010 174.700 -0.476 0.000 0.980 1030 T CA -0.427 61.539 62.100 -0.225 0.000 1.071 1030 T CB 0.519 69.385 68.868 -0.002 0.000 0.941 1030 T HN 0.239 nan 8.240 nan 0.000 0.487 1031 F N 1.094 121.068 119.950 0.039 0.000 2.577 1031 F HA 0.583 5.110 4.527 -0.000 0.000 0.318 1031 F C 0.062 175.881 175.800 0.033 0.000 1.065 1031 F CA -0.867 57.151 58.000 0.029 0.000 0.929 1031 F CB 2.479 41.486 39.000 0.012 0.000 1.237 1031 F HN 0.728 nan 8.300 nan 0.000 0.468 1032 Q N 1.420 121.361 119.800 0.234 0.000 2.309 1032 Q HA 0.890 5.230 4.340 -0.000 0.000 0.273 1032 Q C -1.869 174.198 176.000 0.111 0.000 1.040 1032 Q CA -1.362 54.527 55.803 0.145 0.000 0.834 1032 Q CB 2.616 31.420 28.738 0.111 0.000 1.345 1032 Q HN 0.751 nan 8.270 nan 0.000 0.414 1033 A N 0.947 123.816 122.820 0.082 0.000 2.386 1033 A HA 0.823 5.143 4.320 -0.000 0.000 0.311 1033 A C -0.052 177.562 177.584 0.049 0.000 1.068 1033 A CA -0.243 51.828 52.037 0.056 0.000 0.743 1033 A CB 1.675 20.699 19.000 0.039 0.000 1.258 1033 A HN 0.956 nan 8.150 nan 0.000 0.429 1034 A N 1.593 124.437 122.820 0.040 0.000 2.220 1034 A HA 0.389 4.708 4.320 -0.000 0.000 0.211 1034 A C 0.543 178.144 177.584 0.028 0.000 1.176 1034 A CA 1.024 53.082 52.037 0.036 0.000 0.834 1034 A CB -0.434 18.585 19.000 0.031 0.000 0.868 1034 A HN 1.239 nan 8.150 nan 0.000 0.488 1035 N N -4.112 114.602 118.700 0.024 0.000 2.708 1035 N HA 0.452 5.192 4.740 -0.000 0.000 0.257 1035 N C 0.950 176.467 175.510 0.012 0.000 1.373 1035 N CA -0.023 53.038 53.050 0.017 0.000 0.843 1035 N CB 0.337 38.833 38.487 0.014 0.000 1.503 1035 N HN -0.050 nan 8.380 nan 0.000 0.504 1036 G N 0.531 109.336 108.800 0.008 0.000 2.719 1036 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 1036 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 1036 G C 1.084 175.983 174.900 -0.001 0.000 1.234 1036 G CA 1.561 46.663 45.100 0.002 0.000 0.788 1036 G HN 0.514 nan 8.290 nan 0.000 0.619 1037 L N -0.076 121.146 121.223 -0.001 0.000 2.013 1037 L HA -0.226 4.113 4.340 -0.000 0.000 0.212 1037 L C 3.235 180.102 176.870 -0.005 0.000 1.073 1037 L CA 1.835 56.673 54.840 -0.004 0.000 0.753 1037 L CB -0.640 41.417 42.059 -0.003 0.000 0.890 1037 L HN 0.371 nan 8.230 nan 0.000 0.432 1038 Q N -0.559 119.241 119.800 0.001 0.000 2.135 1038 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 1038 Q C 2.378 178.376 176.000 -0.004 0.000 0.981 1038 Q CA 1.613 57.417 55.803 0.003 0.000 0.856 1038 Q CB -0.224 28.522 28.738 0.014 0.000 0.902 1038 Q HN 0.604 nan 8.270 nan 0.000 0.425 1039 A N 1.035 123.854 122.820 -0.002 0.000 1.841 1039 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 1039 A C 2.067 179.634 177.584 -0.028 0.000 1.195 1039 A CA 1.008 53.039 52.037 -0.009 0.000 0.611 1039 A CB -0.846 18.153 19.000 -0.002 0.000 0.835 1039 A HN 0.296 nan 8.150 nan 0.000 0.443 1040 L N -0.189 121.020 121.223 -0.024 0.000 2.197 1040 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 1040 L C 1.949 178.795 176.870 -0.040 0.000 1.095 1040 L CA 1.469 56.291 54.840 -0.030 0.000 0.764 1040 L CB -0.669 41.377 42.059 -0.022 0.000 0.897 1040 L HN 0.386 nan 8.230 nan 0.000 0.436 1041 D N 0.082 120.459 120.400 -0.038 0.000 2.106 1041 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 1041 D C 2.285 178.538 176.300 -0.078 0.000 0.977 1041 D CA 1.086 55.058 54.000 -0.047 0.000 0.844 1041 D CB -0.146 40.633 40.800 -0.034 0.000 1.002 1041 D HN 0.266 nan 8.370 nan 0.000 0.461 1042 I N 0.871 121.387 120.570 -0.090 0.000 2.399 1042 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 1042 I C 2.278 178.276 176.117 -0.197 0.000 1.146 1042 I CA 0.555 61.754 61.300 -0.167 0.000 1.412 1042 I CB -0.082 37.831 38.000 -0.144 0.000 1.076 1042 I HN -0.101 nan 8.210 nan 0.000 0.432 1043 V N 0.218 120.057 119.914 -0.124 0.000 2.346 1043 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 1043 V C 2.448 178.481 176.094 -0.101 0.000 1.037 1043 V CA 2.291 64.525 62.300 -0.110 0.000 1.029 1043 V CB -0.725 31.056 31.823 -0.070 0.000 0.663 1043 V HN 0.431 nan 8.190 nan 0.000 0.454 1044 T N -0.096 114.410 114.554 -0.080 0.000 2.580 1044 T HA -0.293 4.057 4.350 -0.000 0.000 0.265 1044 T C 1.863 176.517 174.700 -0.078 0.000 1.063 1044 T CA 2.225 64.285 62.100 -0.065 0.000 1.170 1044 T CB -0.179 68.658 68.868 -0.051 0.000 0.863 1044 T HN 0.385 nan 8.240 nan 0.000 0.418 1045 K N 0.583 120.926 120.400 -0.094 0.000 1.964 1045 K HA -0.103 4.217 4.320 -0.000 0.000 0.218 1045 K C 2.405 178.924 176.600 -0.135 0.000 1.043 1045 K CA 1.267 57.495 56.287 -0.099 0.000 0.966 1045 K CB -0.077 32.364 32.500 -0.100 0.000 0.739 1045 K HN 0.054 nan 8.250 nan 0.000 0.443 1046 E N 0.975 121.033 120.200 -0.236 0.000 2.267 1046 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 1046 E C -0.137 176.337 176.600 -0.211 0.000 0.998 1046 E CA 0.452 56.659 56.400 -0.321 0.000 0.830 1046 E CB -0.121 29.090 29.700 -0.816 0.000 0.751 1046 E HN 0.231 nan 8.360 nan 0.000 0.491 1047 R N 0.647 121.050 120.500 -0.162 0.000 2.939 1047 R HA -0.143 4.197 4.340 -0.000 0.000 0.255 1047 R C -2.253 174.001 176.300 -0.077 0.000 0.882 1047 R CA 0.445 56.487 56.100 -0.096 0.000 0.658 1047 R CB -1.674 28.591 30.300 -0.058 0.000 1.447 1047 R HN 0.255 nan 8.270 nan 0.000 0.506 1048 P HA 0.072 nan 4.420 nan 0.000 0.272 1048 P C 0.213 177.502 177.300 -0.018 0.000 1.240 1048 P CA -0.265 62.818 63.100 -0.029 0.000 0.791 1048 P CB 0.718 32.400 31.700 -0.029 0.000 0.978 1049 D N -0.318 120.079 120.400 -0.005 0.000 2.214 1049 D HA 0.064 4.704 4.640 -0.000 0.000 0.217 1049 D C 0.433 176.704 176.300 -0.048 0.000 0.973 1049 D CA 1.250 55.240 54.000 -0.017 0.000 0.880 1049 D CB -0.190 40.608 40.800 -0.003 0.000 1.031 1049 D HN 0.166 nan 8.370 nan 0.000 0.468 1050 L N 0.505 121.674 121.223 -0.089 0.000 2.342 1050 L HA 0.466 4.806 4.340 -0.000 0.000 0.271 1050 L C -1.244 175.547 176.870 -0.131 0.000 1.008 1050 L CA -0.726 54.037 54.840 -0.128 0.000 0.818 1050 L CB 2.289 44.227 42.059 -0.202 0.000 1.296 1050 L HN -0.283 nan 8.230 nan 0.000 0.427 1051 V N 5.144 124.990 119.914 -0.113 0.000 2.638 1051 V HA 0.449 4.568 4.120 -0.000 0.000 0.306 1051 V C -0.921 175.128 176.094 -0.074 0.000 1.052 1051 V CA -0.570 61.680 62.300 -0.083 0.000 0.885 1051 V CB 1.790 33.583 31.823 -0.051 0.000 0.999 1051 V HN 0.474 nan 8.190 nan 0.000 0.424 1052 L N 5.677 126.869 121.223 -0.051 0.000 2.264 1052 L HA 0.536 4.876 4.340 -0.000 0.000 0.287 1052 L C -0.274 176.620 176.870 0.040 0.000 1.039 1052 L CA 0.328 55.168 54.840 0.000 0.000 0.829 1052 L CB 0.977 43.053 42.059 0.029 0.000 1.211 1052 L HN 0.524 nan 8.230 nan 0.000 0.427 1056 K N 2.616 123.027 120.400 0.019 0.000 2.206 1056 K HA 0.639 4.959 4.320 -0.000 0.000 0.268 1056 K C -0.587 176.024 176.600 0.018 0.000 1.111 1056 K CA 0.172 56.467 56.287 0.014 0.000 0.955 1056 K CB 0.330 32.838 32.500 0.014 0.000 1.406 1056 K HN 0.384 nan 8.250 nan 0.000 0.427 1057 I N 4.710 125.289 120.570 0.015 0.000 2.465 1057 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 1057 I C -2.063 174.060 176.117 0.010 0.000 1.014 1057 I CA -2.441 58.869 61.300 0.016 0.000 1.093 1057 I CB 2.306 40.316 38.000 0.017 0.000 1.267 1057 I HN 0.221 nan 8.210 nan 0.000 0.431 1058 P HA 0.193 nan 4.420 nan 0.000 0.271 1058 P C 0.543 177.846 177.300 0.006 0.000 1.220 1058 P CA 0.600 63.704 63.100 0.007 0.000 0.768 1058 P CB 1.506 33.210 31.700 0.008 0.000 0.848 1059 G N 3.348 112.150 108.800 0.004 0.000 3.642 1059 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.205 1059 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.205 1059 G C -0.236 174.665 174.900 0.001 0.000 1.526 1059 G CA 0.161 45.262 45.100 0.002 0.000 1.097 1059 G HN 0.676 nan 8.290 nan 0.000 0.596 1060 M N 2.835 122.436 119.600 0.002 0.000 2.124 1060 M HA 0.475 4.955 4.480 -0.000 0.000 0.280 1060 M C -1.090 175.210 176.300 0.001 0.000 0.954 1060 M CA -0.688 54.611 55.300 -0.000 0.000 0.958 1060 M CB 1.320 33.919 32.600 -0.001 0.000 1.611 1060 M HN 0.553 nan 8.290 nan 0.000 0.449 1061 D N 3.105 123.504 120.400 -0.002 0.000 2.358 1061 D HA 0.328 4.968 4.640 -0.000 0.000 0.244 1061 D C 1.250 177.549 176.300 -0.003 0.000 1.163 1061 D CA -0.162 53.837 54.000 -0.001 0.000 0.945 1061 D CB 0.543 41.340 40.800 -0.005 0.000 1.152 1061 D HN 0.650 nan 8.370 nan 0.000 0.451 1062 G N 0.357 109.156 108.800 -0.000 0.000 2.513 1062 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.219 1062 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.219 1062 G C 1.400 176.294 174.900 -0.010 0.000 1.160 1062 G CA 0.748 45.847 45.100 -0.002 0.000 0.767 1062 G HN 0.525 nan 8.290 nan 0.000 0.571 1063 I N 1.051 121.612 120.570 -0.015 0.000 2.208 1063 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 1063 I C 2.616 178.723 176.117 -0.017 0.000 1.097 1063 I CA 1.629 62.917 61.300 -0.020 0.000 1.363 1063 I CB -0.866 37.120 38.000 -0.023 0.000 1.051 1063 I HN 0.237 nan 8.210 nan 0.000 0.413 1064 E N 1.334 121.526 120.200 -0.014 0.000 2.072 1064 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 1064 E C 2.169 178.762 176.600 -0.012 0.000 0.985 1064 E CA 1.328 57.720 56.400 -0.012 0.000 0.801 1064 E CB -0.471 29.223 29.700 -0.010 0.000 0.750 1064 E HN 0.590 nan 8.360 nan 0.000 0.452 1065 I N -0.733 119.831 120.570 -0.010 0.000 2.439 1065 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 1065 I C 2.033 178.141 176.117 -0.015 0.000 1.139 1065 I CA 0.717 62.010 61.300 -0.011 0.000 1.438 1065 I CB -0.066 37.929 38.000 -0.007 0.000 1.085 1065 I HN 0.181 nan 8.210 nan 0.000 0.427 1066 L N 1.466 122.679 121.223 -0.016 0.000 2.093 1066 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 1066 L C 2.413 179.270 176.870 -0.022 0.000 1.085 1066 L CA 1.923 56.751 54.840 -0.021 0.000 0.755 1066 L CB -0.680 41.365 42.059 -0.023 0.000 0.904 1066 L HN 0.401 nan 8.230 nan 0.000 0.435 1067 K N -0.340 120.048 120.400 -0.020 0.000 2.057 1067 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 1067 K C 2.231 178.821 176.600 -0.018 0.000 1.050 1067 K CA 1.144 57.420 56.287 -0.019 0.000 0.935 1067 K CB 0.033 32.523 32.500 -0.017 0.000 0.715 1067 K HN 0.269 nan 8.250 nan 0.000 0.439 1068 R N -0.189 120.301 120.500 -0.017 0.000 2.090 1068 R HA 0.014 4.354 4.340 -0.000 0.000 0.228 1068 R C 2.338 178.625 176.300 -0.021 0.000 1.110 1068 R CA 1.363 57.452 56.100 -0.018 0.000 0.973 1068 R CB -0.156 30.135 30.300 -0.016 0.000 0.869 1068 R HN 0.266 nan 8.270 nan 0.000 0.440 1069 M N 0.519 120.105 119.600 -0.023 0.000 2.202 1069 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 1069 M C 1.965 178.249 176.300 -0.026 0.000 1.063 1069 M CA 1.481 56.765 55.300 -0.027 0.000 1.097 1069 M CB -0.056 32.526 32.600 -0.029 0.000 1.382 1069 M HN -0.120 nan 8.290 nan 0.000 0.413 1070 K N 0.064 120.450 120.400 -0.024 0.000 2.097 1070 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 1070 K C 1.938 178.525 176.600 -0.020 0.000 1.049 1070 K CA 1.175 57.448 56.287 -0.023 0.000 0.933 1070 K CB -0.739 31.748 32.500 -0.021 0.000 0.717 1070 K HN 0.259 nan 8.250 nan 0.000 0.442 1071 V N 1.782 121.684 119.914 -0.019 0.000 2.343 1071 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 1071 V C 2.339 178.422 176.094 -0.018 0.000 1.051 1071 V CA 1.484 63.773 62.300 -0.017 0.000 1.036 1071 V CB -0.412 31.402 31.823 -0.016 0.000 0.654 1071 V HN 0.182 nan 8.190 nan 0.000 0.451 1072 I N 0.129 120.686 120.570 -0.021 0.000 2.110 1072 I HA -0.094 4.076 4.170 -0.000 0.000 0.236 1072 I C 1.031 177.134 176.117 -0.023 0.000 1.068 1072 I CA 1.611 62.897 61.300 -0.024 0.000 1.333 1072 I CB -0.051 37.932 38.000 -0.029 0.000 1.054 1072 I HN 0.356 nan 8.210 nan 0.000 0.402 1073 D N 0.307 120.692 120.400 -0.025 0.000 2.420 1073 D HA 0.127 4.767 4.640 -0.000 0.000 0.255 1073 D C 0.612 176.899 176.300 -0.021 0.000 1.185 1073 D CA -0.237 53.749 54.000 -0.023 0.000 0.904 1073 D CB 0.822 41.605 40.800 -0.027 0.000 1.102 1073 D HN 0.131 nan 8.370 nan 0.000 0.534 1074 E N 1.772 121.962 120.200 -0.018 0.000 2.233 1074 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 1074 E C 0.327 176.918 176.600 -0.016 0.000 1.004 1074 E CA 0.915 57.305 56.400 -0.016 0.000 0.819 1074 E CB -0.026 29.667 29.700 -0.013 0.000 0.738 1074 E HN 0.577 nan 8.360 nan 0.000 0.478 1075 N N 0.759 119.450 118.700 -0.015 0.000 2.389 1075 N HA 0.103 4.843 4.740 -0.000 0.000 0.237 1075 N C -0.463 175.036 175.510 -0.018 0.000 1.148 1075 N CA -0.467 52.575 53.050 -0.013 0.000 0.854 1075 N CB 0.287 38.770 38.487 -0.007 0.000 1.115 1075 N HN 0.042 nan 8.380 nan 0.000 0.492 1076 I N 1.636 122.191 120.570 -0.025 0.000 2.452 1076 I HA 0.017 4.187 4.170 -0.000 0.000 0.287 1076 I C 0.021 176.113 176.117 -0.042 0.000 1.079 1076 I CA -0.492 60.788 61.300 -0.034 0.000 1.387 1076 I CB 0.175 38.154 38.000 -0.036 0.000 1.404 1076 I HN 0.012 nan 8.210 nan 0.000 0.522 1077 R N 6.009 126.481 120.500 -0.048 0.000 2.210 1077 R HA 0.495 4.835 4.340 -0.000 0.000 0.338 1077 R C -1.140 175.102 176.300 -0.096 0.000 1.062 1077 R CA -0.444 55.614 56.100 -0.068 0.000 0.902 1077 R CB 0.687 30.956 30.300 -0.052 0.000 1.050 1077 R HN 0.421 nan 8.270 nan 0.000 0.461 1078 V N 5.754 125.599 119.914 -0.115 0.000 2.487 1078 V HA 0.402 4.521 4.120 -0.000 0.000 0.298 1078 V C -0.002 176.003 176.094 -0.147 0.000 1.028 1078 V CA -0.700 61.534 62.300 -0.109 0.000 0.860 1078 V CB 1.934 33.714 31.823 -0.072 0.000 0.991 1078 V HN 0.657 nan 8.190 nan 0.000 0.427 1079 I N 6.174 126.671 120.570 -0.122 0.000 2.354 1079 I HA 0.470 4.640 4.170 -0.000 0.000 0.286 1079 I C 0.080 176.196 176.117 -0.002 0.000 1.007 1079 I CA -0.434 60.805 61.300 -0.102 0.000 1.167 1079 I CB 1.417 39.382 38.000 -0.059 0.000 1.320 1079 I HN 0.638 nan 8.210 nan 0.000 0.458 1080 I N 5.653 126.234 120.570 0.018 0.000 2.577 1080 I HA 0.615 4.785 4.170 -0.000 0.000 0.300 1080 I C -0.327 175.886 176.117 0.160 0.000 0.990 1080 I CA -0.541 60.799 61.300 0.067 0.000 1.283 1080 I CB 1.557 39.577 38.000 0.033 0.000 1.411 1080 I HN 0.613 nan 8.210 nan 0.000 0.515 1081 M N 4.712 124.426 119.600 0.189 0.000 2.393 1081 M HA 0.754 5.234 4.480 -0.000 0.000 0.299 1081 M C -0.795 175.644 176.300 0.231 0.000 1.103 1081 M CA -0.275 55.209 55.300 0.308 0.000 0.910 1081 M CB 2.152 34.996 32.600 0.406 0.000 1.659 1081 M HN 0.840 nan 8.290 nan 0.000 0.445 1082 T N 0.867 115.564 114.554 0.238 0.000 2.658 1082 T HA 0.751 5.101 4.350 -0.000 0.000 0.305 1082 T C -1.678 173.109 174.700 0.145 0.000 1.551 1082 T CA -0.031 62.151 62.100 0.138 0.000 0.985 1082 T CB 1.440 70.339 68.868 0.052 0.000 1.731 1082 T HN 1.100 nan 8.240 nan 0.000 0.486 1083 A N 0.858 123.733 122.820 0.091 0.000 2.302 1083 A HA 0.647 4.967 4.320 -0.000 0.000 0.285 1083 A C -0.592 177.059 177.584 0.112 0.000 1.105 1083 A CA -0.388 51.715 52.037 0.110 0.000 0.816 1083 A CB -0.076 18.971 19.000 0.079 0.000 1.067 1083 A HN 0.854 nan 8.150 nan 0.000 0.489 1084 Y N 0.932 121.266 120.300 0.057 0.000 2.683 1084 Y HA 0.304 4.854 4.550 -0.000 0.000 0.340 1084 Y C 1.362 177.274 175.900 0.019 0.000 1.245 1084 Y CA 1.556 59.685 58.100 0.048 0.000 1.485 1084 Y CB 0.422 38.917 38.460 0.058 0.000 1.328 1084 Y HN 1.534 nan 8.280 nan 0.000 0.603 1085 G N 3.894 112.419 108.800 -0.458 0.000 2.140 1085 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.211 1085 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.211 1085 G C -0.082 174.732 174.900 -0.143 0.000 1.013 1085 G CA 0.124 45.103 45.100 -0.202 0.000 0.705 1085 G HN 0.631 nan 8.290 nan 0.000 0.508 1086 E N -0.332 119.750 120.200 -0.195 0.000 3.646 1086 E HA 0.536 4.886 4.350 -0.000 0.000 0.211 1086 E C 1.858 178.348 176.600 -0.184 0.000 1.034 1086 E CA -0.478 55.838 56.400 -0.140 0.000 1.341 1086 E CB -0.048 29.585 29.700 -0.111 0.000 1.202 1086 E HN 0.231 nan 8.360 nan 0.000 0.447 1087 L N 0.313 121.418 121.223 -0.196 0.000 2.129 1087 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 1087 L C 1.553 178.343 176.870 -0.133 0.000 1.087 1087 L CA 1.524 56.253 54.840 -0.185 0.000 0.757 1087 L CB -0.317 41.649 42.059 -0.154 0.000 0.896 1087 L HN 0.328 nan 8.230 nan 0.000 0.434 1088 D N -0.338 120.001 120.400 -0.103 0.000 2.081 1088 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 1088 D C 2.289 178.540 176.300 -0.082 0.000 0.986 1088 D CA 1.547 55.501 54.000 -0.077 0.000 0.837 1088 D CB -0.283 40.482 40.800 -0.058 0.000 0.985 1088 D HN 0.319 nan 8.370 nan 0.000 0.448 1089 M N 0.466 120.016 119.600 -0.083 0.000 2.149 1089 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 1089 M C 2.448 178.685 176.300 -0.106 0.000 1.064 1089 M CA 1.139 56.392 55.300 -0.079 0.000 1.102 1089 M CB -0.299 32.260 32.600 -0.068 0.000 1.369 1089 M HN 0.012 nan 8.290 nan 0.000 0.408 1090 I N -0.324 120.149 120.570 -0.162 0.000 2.208 1090 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 1090 I C 2.624 178.653 176.117 -0.147 0.000 1.097 1090 I CA 1.296 62.456 61.300 -0.233 0.000 1.363 1090 I CB -0.480 37.270 38.000 -0.416 0.000 1.051 1090 I HN 0.337 nan 8.210 nan 0.000 0.413 1091 Q N 1.114 120.846 119.800 -0.114 0.000 2.049 1091 Q HA -0.197 4.143 4.340 -0.000 0.000 0.198 1091 Q C 2.126 178.093 176.000 -0.055 0.000 0.971 1091 Q CA 1.579 57.339 55.803 -0.072 0.000 0.833 1091 Q CB -0.185 28.516 28.738 -0.062 0.000 0.896 1091 Q HN 0.292 nan 8.270 nan 0.000 0.434 1092 E N -0.146 120.020 120.200 -0.056 0.000 2.085 1092 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 1092 E C 1.968 178.544 176.600 -0.041 0.000 0.994 1092 E CA 1.585 57.959 56.400 -0.043 0.000 0.801 1092 E CB -0.195 29.480 29.700 -0.042 0.000 0.743 1092 E HN 0.539 nan 8.360 nan 0.000 0.453 1093 S N 0.316 115.987 115.700 -0.049 0.000 2.423 1093 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 1093 S C 1.885 176.461 174.600 -0.040 0.000 1.014 1093 S CA 1.210 59.383 58.200 -0.044 0.000 0.965 1093 S CB -0.003 63.168 63.200 -0.049 0.000 0.785 1093 S HN -0.047 nan 8.310 nan 0.000 0.495 1094 K N 1.556 121.933 120.400 -0.039 0.000 2.062 1094 K HA 0.082 4.402 4.320 -0.000 0.000 0.205 1094 K C 2.072 178.657 176.600 -0.026 0.000 1.051 1094 K CA 1.597 57.867 56.287 -0.029 0.000 0.941 1094 K CB -0.445 32.043 32.500 -0.019 0.000 0.719 1094 K HN 0.641 nan 8.250 nan 0.000 0.440 1095 E N -0.117 120.068 120.200 -0.026 0.000 2.204 1095 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 1095 E C 1.647 178.234 176.600 -0.022 0.000 0.989 1095 E CA 0.779 57.166 56.400 -0.021 0.000 0.824 1095 E CB -0.036 29.651 29.700 -0.021 0.000 0.756 1095 E HN 0.214 nan 8.360 nan 0.000 0.477 1096 L N -0.362 120.846 121.223 -0.026 0.000 2.552 1096 L HA 0.081 4.421 4.340 -0.000 0.000 0.227 1096 L C 1.015 177.868 176.870 -0.027 0.000 1.146 1096 L CA 0.465 55.290 54.840 -0.025 0.000 0.858 1096 L CB 0.139 42.182 42.059 -0.027 0.000 0.969 1096 L HN 0.306 nan 8.230 nan 0.000 0.451 1097 G N 0.147 108.929 108.800 -0.030 0.000 2.237 1097 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.153 1097 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.153 1097 G C -0.020 174.849 174.900 -0.051 0.000 1.039 1097 G CA -0.253 44.827 45.100 -0.034 0.000 0.719 1097 G HN 0.362 nan 8.290 nan 0.000 0.491 1098 A N 0.046 122.831 122.820 -0.058 0.000 2.274 1098 A HA 0.791 5.111 4.320 -0.000 0.000 0.309 1098 A C 1.442 178.952 177.584 -0.123 0.000 1.226 1098 A CA -0.248 51.737 52.037 -0.086 0.000 0.853 1098 A CB 0.577 19.537 19.000 -0.066 0.000 1.146 1098 A HN 0.682 nan 8.150 nan 0.000 0.518 1099 L N 1.841 122.936 121.223 -0.214 0.000 1.963 1099 L HA -0.082 4.258 4.340 -0.000 0.000 0.220 1099 L C 1.741 178.431 176.870 -0.300 0.000 1.076 1099 L CA 2.773 57.406 54.840 -0.346 0.000 0.772 1099 L CB -1.005 40.559 42.059 -0.825 0.000 0.892 1099 L HN 0.893 nan 8.230 nan 0.000 0.435 1100 T N -3.465 110.883 114.554 -0.344 0.000 2.612 1100 T HA 0.555 4.905 4.350 -0.000 0.000 0.296 1100 T C -1.784 172.800 174.700 -0.193 0.000 1.148 1100 T CA -0.145 61.801 62.100 -0.257 0.000 1.077 1100 T CB 0.966 69.642 68.868 -0.321 0.000 1.591 1100 T HN 0.562 nan 8.240 nan 0.000 0.479 1101 H N -0.895 117.954 119.070 -0.368 0.000 3.037 1101 H HA 0.728 5.284 4.556 -0.000 0.000 0.355 1101 H C -2.220 172.821 175.328 -0.477 0.000 1.263 1101 H CA -0.885 54.995 56.048 -0.281 0.000 1.129 1101 H CB 0.641 30.323 29.762 -0.133 0.000 1.861 1101 H HN 0.447 nan 8.280 nan 0.000 0.546 1102 F N 1.112 121.174 119.950 0.187 0.000 2.539 1102 F HA 0.703 5.230 4.527 -0.000 0.000 0.318 1102 F C -0.102 175.939 175.800 0.403 0.000 1.135 1102 F CA -0.400 57.708 58.000 0.181 0.000 0.915 1102 F CB 2.363 41.371 39.000 0.013 0.000 1.176 1102 F HN 0.937 nan 8.300 nan 0.000 0.440 1103 A N 4.260 127.420 122.820 0.567 0.000 2.289 1103 A HA 0.547 4.867 4.320 -0.000 0.000 0.298 1103 A C -0.130 177.686 177.584 0.386 0.000 1.208 1103 A CA -0.724 51.579 52.037 0.443 0.000 0.845 1103 A CB 0.287 19.531 19.000 0.407 0.000 1.125 1103 A HN 0.749 nan 8.150 nan 0.000 0.517 1104 K N 3.070 123.615 120.400 0.242 0.000 2.326 1104 K HA 0.336 4.656 4.320 -0.000 0.000 0.275 1104 K C -2.294 174.315 176.600 0.014 0.000 1.018 1104 K CA -1.153 55.135 56.287 0.002 0.000 0.962 1104 K CB 0.513 32.972 32.500 -0.068 0.000 0.953 1104 K HN 0.558 nan 8.250 nan 0.000 0.475 1105 P HA 0.113 nan 4.420 nan 0.000 0.291 1105 P C -0.900 176.324 177.300 -0.128 0.000 1.340 1105 P CA -0.517 62.448 63.100 -0.225 0.000 0.799 1105 P CB 0.156 31.759 31.700 -0.162 0.000 0.917 1106 F N 0.389 120.371 119.950 0.053 0.000 2.403 1106 F HA 0.371 4.898 4.527 -0.000 0.000 0.320 1106 F C 0.295 176.079 175.800 -0.027 0.000 1.176 1106 F CA -1.187 56.834 58.000 0.036 0.000 1.206 1106 F CB -0.238 38.769 39.000 0.011 0.000 1.235 1106 F HN 0.139 nan 8.300 nan 0.000 0.565 1107 D N 1.902 122.472 120.400 0.283 0.000 2.339 1107 D HA 0.045 4.685 4.640 -0.000 0.000 0.256 1107 D C 1.340 177.720 176.300 0.133 0.000 1.214 1107 D CA 0.114 54.201 54.000 0.146 0.000 0.877 1107 D CB 1.527 42.377 40.800 0.082 0.000 1.111 1107 D HN 0.627 nan 8.370 nan 0.000 0.478 1108 I N 2.762 123.404 120.570 0.121 0.000 2.597 1108 I HA -0.278 3.892 4.170 -0.000 0.000 0.262 1108 I C 1.358 177.449 176.117 -0.043 0.000 1.194 1108 I CA 1.510 62.843 61.300 0.056 0.000 1.437 1108 I CB 0.024 38.030 38.000 0.010 0.000 1.096 1108 I HN 0.313 nan 8.210 nan 0.000 0.451 1109 D N 0.132 120.517 120.400 -0.025 0.000 2.154 1109 D HA -0.158 4.482 4.640 -0.000 0.000 0.211 1109 D C 1.895 178.164 176.300 -0.052 0.000 0.977 1109 D CA 1.482 55.463 54.000 -0.031 0.000 0.869 1109 D CB -0.520 40.278 40.800 -0.003 0.000 1.022 1109 D HN 0.596 nan 8.370 nan 0.000 0.461 1110 E N 0.879 121.049 120.200 -0.049 0.000 2.331 1110 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 1110 E C 2.051 178.526 176.600 -0.208 0.000 1.008 1110 E CA 0.549 56.924 56.400 -0.042 0.000 0.843 1110 E CB -0.081 29.653 29.700 0.058 0.000 0.761 1110 E HN 0.157 nan 8.360 nan 0.000 0.507 1111 I N 1.869 122.161 120.570 -0.464 0.000 2.286 1111 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 1111 I C 2.586 178.587 176.117 -0.193 0.000 1.104 1111 I CA 1.144 61.989 61.300 -0.758 0.000 1.397 1111 I CB -0.576 36.843 38.000 -0.969 0.000 1.072 1111 I HN 0.158 nan 8.210 nan 0.000 0.417 1112 R N 0.588 121.049 120.500 -0.064 0.000 2.193 1112 R HA -0.160 4.180 4.340 -0.000 0.000 0.229 1112 R C 1.652 178.038 176.300 0.143 0.000 1.110 1112 R CA 1.473 57.653 56.100 0.133 0.000 0.988 1112 R CB -0.003 30.320 30.300 0.038 0.000 0.871 1112 R HN 0.398 nan 8.270 nan 0.000 0.458 1113 D N 0.150 120.596 120.400 0.076 0.000 2.149 1113 D HA -0.051 4.589 4.640 -0.000 0.000 0.206 1113 D C 1.738 178.110 176.300 0.119 0.000 0.967 1113 D CA 1.254 55.308 54.000 0.091 0.000 0.848 1113 D CB -0.194 40.647 40.800 0.068 0.000 0.998 1113 D HN 0.321 nan 8.370 nan 0.000 0.474 1114 A N 1.406 124.332 122.820 0.177 0.000 2.024 1114 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 1114 A C 2.468 180.247 177.584 0.324 0.000 1.164 1114 A CA 1.872 54.102 52.037 0.322 0.000 0.643 1114 A CB -0.697 18.662 19.000 0.600 0.000 0.806 1114 A HN 0.256 nan 8.150 nan 0.000 0.451 1115 V N -2.857 117.159 119.914 0.170 0.000 2.379 1115 V HA -0.082 4.038 4.120 -0.000 0.000 0.243 1115 V C 2.028 178.157 176.094 0.057 0.000 1.035 1115 V CA 1.911 64.237 62.300 0.043 0.000 1.035 1115 V CB -0.897 30.822 31.823 -0.173 0.000 0.673 1115 V HN 0.397 nan 8.190 nan 0.000 0.457 1116 K N 0.573 121.044 120.400 0.119 0.000 2.152 1116 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 1116 K C 2.268 178.915 176.600 0.079 0.000 1.048 1116 K CA 1.932 58.314 56.287 0.157 0.000 0.933 1116 K CB -0.192 32.414 32.500 0.177 0.000 0.721 1116 K HN 0.625 nan 8.250 nan 0.000 0.447 1117 K N 0.356 120.777 120.400 0.036 0.000 1.964 1117 K HA -0.185 4.135 4.320 -0.000 0.000 0.218 1117 K C 1.796 178.334 176.600 -0.104 0.000 1.043 1117 K CA 1.659 57.894 56.287 -0.088 0.000 0.966 1117 K CB -0.386 31.980 32.500 -0.223 0.000 0.739 1117 K HN 0.017 nan 8.250 nan 0.000 0.443 1118 Y N 0.474 120.781 120.300 0.011 0.000 2.639 1118 Y HA -0.101 4.449 4.550 -0.000 0.000 0.289 1118 Y C 0.581 176.472 175.900 -0.015 0.000 1.155 1118 Y CA 0.268 58.364 58.100 -0.006 0.000 1.379 1118 Y CB -0.127 38.322 38.460 -0.017 0.000 0.967 1118 Y HN 0.118 nan 8.280 nan 0.000 0.569 1119 L N 0.661 121.947 121.223 0.105 0.000 2.287 1119 L HA 0.383 4.723 4.340 -0.000 0.000 0.287 1119 L C -1.824 175.088 176.870 0.069 0.000 1.022 1119 L CA -2.518 52.364 54.840 0.069 0.000 0.814 1119 L CB 0.913 42.995 42.059 0.038 0.000 1.217 1119 L HN -0.213 nan 8.230 nan 0.000 0.420 1120 P HA 0.039 nan 4.420 nan 0.000 0.224 1120 P C -0.947 176.388 177.300 0.058 0.000 1.268 1120 P CA 0.600 63.728 63.100 0.047 0.000 0.686 1120 P CB 0.205 31.929 31.700 0.039 0.000 0.830 1121 L N 0.000 121.253 121.223 0.050 0.000 2.949 1121 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1121 L CA 0.000 54.868 54.840 0.047 0.000 0.813 1121 L CB 0.000 42.077 42.059 0.030 0.000 0.961 1121 L HN 0.000 nan 8.230 nan 0.000 0.502