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 1f51_1_F DATA FIRST_RESID 1003 DATA SEQUENCE NEKILIVDDQ SGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LDMKIPGMDG 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 0.000 175.558 175.510 0.080 0.000 1.280 1003 N CA 0.000 53.071 53.050 0.035 0.000 0.885 1003 N CB 0.000 38.500 38.487 0.021 0.000 1.341 1004 E N 1.635 121.905 120.200 0.118 0.000 2.109 1004 E HA 0.268 4.618 4.350 -0.000 0.000 0.278 1004 E C -0.592 176.170 176.600 0.271 0.000 0.954 1004 E CA -0.265 56.260 56.400 0.207 0.000 0.779 1004 E CB 1.647 31.517 29.700 0.283 0.000 1.093 1004 E HN -0.045 nan 8.360 nan 0.000 0.401 1005 K N 2.937 123.454 120.400 0.196 0.000 2.298 1005 K HA 0.393 4.712 4.320 -0.000 0.000 0.280 1005 K C -0.256 176.405 176.600 0.102 0.000 1.032 1005 K CA 0.118 56.540 56.287 0.226 0.000 0.958 1005 K CB 0.787 33.433 32.500 0.243 0.000 0.978 1005 K HN 0.387 nan 8.250 nan 0.000 0.472 1006 I N 3.617 124.244 120.570 0.095 0.000 2.534 1006 I HA 0.163 4.333 4.170 -0.000 0.000 0.288 1006 I C -1.432 174.704 176.117 0.032 0.000 1.077 1006 I CA -1.099 60.136 61.300 -0.109 0.000 1.051 1006 I CB 1.746 39.458 38.000 -0.481 0.000 1.234 1006 I HN 0.328 nan 8.210 nan 0.000 0.425 1007 L N 8.019 129.238 121.223 -0.007 0.000 2.287 1007 L HA 0.541 4.881 4.340 -0.000 0.000 0.287 1007 L C -0.758 176.114 176.870 0.003 0.000 1.022 1007 L CA -0.266 54.604 54.840 0.049 0.000 0.814 1007 L CB 0.948 43.007 42.059 -0.001 0.000 1.217 1007 L HN 0.301 nan 8.230 nan 0.000 0.420 1008 I N 7.000 127.598 120.570 0.047 0.000 2.297 1008 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 1008 I C -0.357 175.795 176.117 0.059 0.000 1.033 1008 I CA -0.406 60.924 61.300 0.050 0.000 1.253 1008 I CB 1.279 39.330 38.000 0.085 0.000 1.396 1008 I HN 0.249 nan 8.210 nan 0.000 0.476 1009 V N 6.185 126.128 119.914 0.049 0.000 2.266 1009 V HA 0.399 4.518 4.120 -0.000 0.000 0.271 1009 V C -0.240 175.887 176.094 0.055 0.000 1.032 1009 V CA -0.346 61.982 62.300 0.045 0.000 0.806 1009 V CB 1.373 33.214 31.823 0.029 0.000 1.052 1009 V HN 0.675 nan 8.190 nan 0.000 0.449 1010 D N 2.946 123.381 120.400 0.058 0.000 2.857 1010 D HA 0.146 4.786 4.640 -0.000 0.000 0.227 1010 D C 0.413 176.740 176.300 0.044 0.000 1.192 1010 D CA -0.293 53.741 54.000 0.058 0.000 0.857 1010 D CB 2.847 43.691 40.800 0.073 0.000 1.645 1010 D HN 0.562 nan 8.370 nan 0.000 0.482 1011 D N 1.923 122.344 120.400 0.035 0.000 2.348 1011 D HA -0.124 4.515 4.640 -0.000 0.000 0.216 1011 D C -0.084 176.231 176.300 0.024 0.000 0.970 1011 D CA 0.516 54.533 54.000 0.027 0.000 0.889 1011 D CB 0.540 41.353 40.800 0.022 0.000 0.912 1011 D HN 0.306 nan 8.370 nan 0.000 0.524 1012 Q N 0.494 120.308 119.800 0.024 0.000 2.314 1012 Q HA 0.235 4.575 4.340 -0.000 0.000 0.259 1012 Q C 0.713 176.726 176.000 0.021 0.000 0.951 1012 Q CA -0.523 55.291 55.803 0.017 0.000 0.909 1012 Q CB 1.856 30.599 28.738 0.008 0.000 1.236 1012 Q HN -0.063 nan 8.270 nan 0.000 0.444 1013 S N 1.944 117.655 115.700 0.019 0.000 2.368 1013 S HA -0.267 4.202 4.470 -0.000 0.000 0.226 1013 S C 1.685 176.297 174.600 0.020 0.000 1.044 1013 S CA 1.591 59.803 58.200 0.021 0.000 1.062 1013 S CB -0.465 62.744 63.200 0.016 0.000 0.931 1013 S HN 0.970 nan 8.310 nan 0.000 0.440 1014 G N 1.661 110.468 108.800 0.011 0.000 2.529 1014 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.219 1014 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.219 1014 G C 1.325 176.231 174.900 0.011 0.000 1.177 1014 G CA 1.317 46.420 45.100 0.005 0.000 0.773 1014 G HN 0.517 nan 8.290 nan 0.000 0.573 1015 I N -0.017 120.560 120.570 0.012 0.000 2.361 1015 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 1015 I C 2.820 178.978 176.117 0.068 0.000 1.133 1015 I CA 1.000 62.317 61.300 0.028 0.000 1.413 1015 I CB -0.158 37.855 38.000 0.021 0.000 1.073 1015 I HN 0.064 nan 8.210 nan 0.000 0.424 1016 R N 0.798 121.334 120.500 0.060 0.000 2.055 1016 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 1016 R C 2.367 178.708 176.300 0.068 0.000 1.143 1016 R CA 1.358 57.502 56.100 0.073 0.000 0.945 1016 R CB -0.227 30.108 30.300 0.059 0.000 0.841 1016 R HN 0.193 nan 8.270 nan 0.000 0.429 1017 I N 0.887 121.484 120.570 0.045 0.000 2.151 1017 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 1017 I C 2.275 178.411 176.117 0.032 0.000 1.080 1017 I CA 1.037 62.358 61.300 0.034 0.000 1.339 1017 I CB -0.350 37.663 38.000 0.020 0.000 1.039 1017 I HN 0.241 nan 8.210 nan 0.000 0.409 1018 L N 0.809 122.049 121.223 0.029 0.000 1.937 1018 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 1018 L C 2.417 179.299 176.870 0.020 0.000 1.077 1018 L CA 1.816 56.665 54.840 0.016 0.000 0.758 1018 L CB -0.646 41.422 42.059 0.015 0.000 0.888 1018 L HN 0.091 nan 8.230 nan 0.000 0.433 1019 L N 0.576 121.839 121.223 0.067 0.000 2.085 1019 L HA -0.353 3.987 4.340 -0.000 0.000 0.218 1019 L C 2.517 179.467 176.870 0.133 0.000 1.080 1019 L CA 2.157 57.061 54.840 0.106 0.000 0.776 1019 L CB -0.961 41.238 42.059 0.233 0.000 0.891 1019 L HN 0.729 nan 8.230 nan 0.000 0.437 1020 N N -0.254 118.538 118.700 0.153 0.000 2.336 1020 N HA -0.207 4.533 4.740 -0.000 0.000 0.177 1020 N C 1.490 177.047 175.510 0.077 0.000 1.018 1020 N CA 0.766 53.924 53.050 0.180 0.000 0.878 1020 N CB -0.239 38.324 38.487 0.127 0.000 0.997 1020 N HN 0.385 nan 8.380 nan 0.000 0.433 1021 E N 0.429 120.646 120.200 0.027 0.000 2.495 1021 E HA -0.003 4.347 4.350 -0.000 0.000 0.204 1021 E C 0.477 177.055 176.600 -0.037 0.000 1.163 1021 E CA -0.013 56.388 56.400 0.001 0.000 0.922 1021 E CB 0.258 29.956 29.700 -0.004 0.000 0.918 1021 E HN 0.268 nan 8.360 nan 0.000 0.537 1022 V N -0.839 119.025 119.914 -0.084 0.000 3.159 1022 V HA -0.022 4.097 4.120 -0.000 0.000 0.234 1022 V C 1.034 176.988 176.094 -0.234 0.000 1.313 1022 V CA 0.189 62.354 62.300 -0.226 0.000 1.271 1022 V CB -0.118 31.446 31.823 -0.431 0.000 1.053 1022 V HN 0.221 nan 8.190 nan 0.000 0.476 1023 F N 1.313 121.293 119.950 0.050 0.000 2.512 1023 F HA 0.080 4.607 4.527 -0.001 0.000 0.296 1023 F C 2.191 178.117 175.800 0.211 0.000 1.110 1023 F CA 0.626 58.703 58.000 0.129 0.000 1.446 1023 F CB -0.465 38.530 39.000 -0.008 0.000 1.092 1023 F HN 0.176 nan 8.300 nan 0.000 0.554 1024 N N 0.747 119.589 118.700 0.237 0.000 2.171 1024 N HA -0.120 4.619 4.740 -0.000 0.000 0.184 1024 N C 1.411 176.980 175.510 0.098 0.000 1.021 1024 N CA 0.990 54.127 53.050 0.146 0.000 0.854 1024 N CB -0.364 38.164 38.487 0.068 0.000 0.994 1024 N HN 0.118 nan 8.380 nan 0.000 0.426 1025 K N 1.060 121.500 120.400 0.067 0.000 2.611 1025 K HA 0.055 4.374 4.320 -0.000 0.000 0.193 1025 K C 0.725 177.349 176.600 0.039 0.000 1.026 1025 K CA 0.447 56.752 56.287 0.029 0.000 1.063 1025 K CB 0.231 32.731 32.500 -0.000 0.000 0.839 1025 K HN 0.111 nan 8.250 nan 0.000 0.505 1026 E N -0.418 119.846 120.200 0.106 0.000 2.714 1026 E HA 0.132 4.482 4.350 -0.000 0.000 0.219 1026 E C -0.069 176.446 176.600 -0.141 0.000 0.979 1026 E CA 0.003 56.460 56.400 0.095 0.000 1.092 1026 E CB 0.984 30.888 29.700 0.339 0.000 1.049 1026 E HN 0.260 nan 8.360 nan 0.000 0.487 1027 G N 1.801 110.535 108.800 -0.111 0.000 2.368 1027 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.290 1027 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.290 1027 G C -0.618 174.039 174.900 -0.405 0.000 1.098 1027 G CA 0.249 45.210 45.100 -0.232 0.000 1.073 1027 G HN 0.118 nan 8.290 nan 0.000 0.511 1028 Y N -1.467 118.865 120.300 0.053 0.000 2.605 1028 Y HA 0.658 5.208 4.550 -0.000 0.000 0.343 1028 Y C 0.379 176.277 175.900 -0.004 0.000 1.036 1028 Y CA -1.047 57.077 58.100 0.040 0.000 1.065 1028 Y CB 1.633 40.138 38.460 0.074 0.000 1.288 1028 Y HN 0.218 nan 8.280 nan 0.000 0.481 1029 Q N 1.788 121.691 119.800 0.171 0.000 2.398 1029 Q HA 0.337 4.677 4.340 -0.000 0.000 0.251 1029 Q C -0.771 175.137 176.000 -0.152 0.000 0.999 1029 Q CA -0.668 55.111 55.803 -0.039 0.000 0.874 1029 Q CB 0.930 29.662 28.738 -0.011 0.000 1.215 1029 Q HN 0.814 nan 8.270 nan 0.000 0.470 1030 T N 0.114 114.528 114.554 -0.233 0.000 2.904 1030 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 1030 T C -0.372 174.035 174.700 -0.487 0.000 1.018 1030 T CA -0.288 61.693 62.100 -0.198 0.000 1.075 1030 T CB 0.602 69.438 68.868 -0.054 0.000 0.986 1030 T HN 0.292 nan 8.240 nan 0.000 0.523 1031 F N 0.366 120.320 119.950 0.008 0.000 2.588 1031 F HA 0.405 4.932 4.527 -0.000 0.000 0.318 1031 F C 0.123 175.927 175.800 0.005 0.000 1.155 1031 F CA -0.858 57.145 58.000 0.005 0.000 0.967 1031 F CB 2.464 41.459 39.000 -0.008 0.000 1.236 1031 F HN 0.601 nan 8.300 nan 0.000 0.455 1032 Q N 1.838 121.754 119.800 0.194 0.000 2.248 1032 Q HA 0.933 5.273 4.340 -0.000 0.000 0.263 1032 Q C -1.095 174.967 176.000 0.102 0.000 1.007 1032 Q CA -1.393 54.482 55.803 0.119 0.000 0.877 1032 Q CB 2.757 31.545 28.738 0.083 0.000 1.315 1032 Q HN 0.718 nan 8.270 nan 0.000 0.454 1033 A N 0.036 122.899 122.820 0.071 0.000 2.491 1033 A HA 0.625 4.945 4.320 -0.000 0.000 0.293 1033 A C -0.526 177.083 177.584 0.041 0.000 1.047 1033 A CA -0.207 51.861 52.037 0.051 0.000 0.735 1033 A CB 1.187 20.210 19.000 0.038 0.000 1.281 1033 A HN 0.749 nan 8.150 nan 0.000 0.398 1034 A N 2.004 124.845 122.820 0.034 0.000 2.169 1034 A HA 0.436 4.756 4.320 -0.000 0.000 0.210 1034 A C 0.494 178.092 177.584 0.023 0.000 1.168 1034 A CA 1.231 53.285 52.037 0.029 0.000 0.813 1034 A CB -0.336 18.680 19.000 0.026 0.000 0.861 1034 A HN 1.477 nan 8.150 nan 0.000 0.481 1035 N N -3.941 114.771 118.700 0.020 0.000 2.405 1035 N HA 0.428 5.168 4.740 -0.000 0.000 0.274 1035 N C 0.823 176.339 175.510 0.010 0.000 1.170 1035 N CA -0.105 52.954 53.050 0.015 0.000 0.848 1035 N CB 0.524 39.018 38.487 0.012 0.000 1.629 1035 N HN -0.039 nan 8.380 nan 0.000 0.481 1036 G N 0.688 109.493 108.800 0.007 0.000 2.679 1036 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.222 1036 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.222 1036 G C 0.987 175.886 174.900 -0.002 0.000 1.164 1036 G CA 1.398 46.500 45.100 0.002 0.000 0.769 1036 G HN 0.536 nan 8.290 nan 0.000 0.610 1037 L N -0.296 120.926 121.223 -0.001 0.000 1.989 1037 L HA -0.187 4.152 4.340 -0.000 0.000 0.211 1037 L C 3.277 180.144 176.870 -0.005 0.000 1.071 1037 L CA 1.827 56.665 54.840 -0.004 0.000 0.749 1037 L CB -0.582 41.476 42.059 -0.001 0.000 0.890 1037 L HN 0.367 nan 8.230 nan 0.000 0.431 1038 Q N -0.603 119.198 119.800 0.001 0.000 2.096 1038 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 1038 Q C 2.370 178.366 176.000 -0.007 0.000 0.982 1038 Q CA 1.608 57.412 55.803 0.002 0.000 0.850 1038 Q CB -0.274 28.473 28.738 0.014 0.000 0.901 1038 Q HN 0.578 nan 8.270 nan 0.000 0.422 1039 A N 1.144 123.960 122.820 -0.006 0.000 1.859 1039 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 1039 A C 2.001 179.564 177.584 -0.035 0.000 1.198 1039 A CA 1.395 53.422 52.037 -0.016 0.000 0.629 1039 A CB -0.782 18.213 19.000 -0.008 0.000 0.830 1039 A HN 0.253 nan 8.150 nan 0.000 0.446 1040 L N 0.350 121.557 121.223 -0.028 0.000 2.021 1040 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 1040 L C 2.120 178.963 176.870 -0.045 0.000 1.074 1040 L CA 2.268 57.087 54.840 -0.034 0.000 0.760 1040 L CB -1.808 40.236 42.059 -0.024 0.000 0.889 1040 L HN 0.405 nan 8.230 nan 0.000 0.433 1041 D N -0.285 120.092 120.400 -0.039 0.000 2.103 1041 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 1041 D C 2.402 178.656 176.300 -0.076 0.000 0.997 1041 D CA 1.221 55.194 54.000 -0.045 0.000 0.833 1041 D CB -0.222 40.560 40.800 -0.030 0.000 0.961 1041 D HN 0.276 nan 8.370 nan 0.000 0.447 1042 I N 0.778 121.292 120.570 -0.095 0.000 2.185 1042 I HA -0.256 3.914 4.170 -0.000 0.000 0.246 1042 I C 2.316 178.310 176.117 -0.204 0.000 1.088 1042 I CA 0.876 62.068 61.300 -0.181 0.000 1.347 1042 I CB -0.425 37.456 38.000 -0.197 0.000 1.041 1042 I HN -0.074 nan 8.210 nan 0.000 0.415 1043 V N 0.527 120.357 119.914 -0.140 0.000 2.867 1043 V HA -0.220 3.900 4.120 -0.000 0.000 0.260 1043 V C 2.280 178.314 176.094 -0.100 0.000 1.099 1043 V CA 2.053 64.281 62.300 -0.120 0.000 1.122 1043 V CB -0.938 30.837 31.823 -0.080 0.000 0.708 1043 V HN 0.500 nan 8.190 nan 0.000 0.490 1044 T N -0.423 114.077 114.554 -0.090 0.000 2.901 1044 T HA -0.075 4.274 4.350 -0.000 0.000 0.252 1044 T C 1.914 176.569 174.700 -0.074 0.000 1.035 1044 T CA 1.353 63.413 62.100 -0.068 0.000 1.142 1044 T CB 0.067 68.905 68.868 -0.050 0.000 0.869 1044 T HN 0.512 nan 8.240 nan 0.000 0.442 1045 K N 0.860 121.206 120.400 -0.091 0.000 2.067 1045 K HA 0.046 4.366 4.320 -0.000 0.000 0.203 1045 K C 1.723 178.253 176.600 -0.116 0.000 1.048 1045 K CA 0.938 57.174 56.287 -0.085 0.000 0.954 1045 K CB 0.224 32.684 32.500 -0.068 0.000 0.737 1045 K HN -0.030 nan 8.250 nan 0.000 0.444 1046 E N 1.063 121.133 120.200 -0.217 0.000 2.479 1046 E HA 0.016 4.365 4.350 -0.000 0.000 0.193 1046 E C -0.420 176.041 176.600 -0.231 0.000 1.049 1046 E CA -0.095 56.131 56.400 -0.290 0.000 0.870 1046 E CB 0.172 29.430 29.700 -0.736 0.000 0.944 1046 E HN 0.199 nan 8.360 nan 0.000 0.492 1047 R N 2.032 122.430 120.500 -0.169 0.000 2.181 1047 R HA -0.156 4.184 4.340 -0.000 0.000 0.216 1047 R C -2.200 174.042 176.300 -0.096 0.000 0.717 1047 R CA 0.027 56.060 56.100 -0.111 0.000 0.506 1047 R CB -0.714 29.547 30.300 -0.064 0.000 1.447 1047 R HN 0.136 nan 8.270 nan 0.000 0.546 1048 P HA -0.021 nan 4.420 nan 0.000 0.272 1048 P C -0.390 176.893 177.300 -0.029 0.000 1.240 1048 P CA -0.083 62.977 63.100 -0.067 0.000 0.791 1048 P CB 0.693 32.334 31.700 -0.098 0.000 0.978 1049 D N -0.328 120.072 120.400 0.000 0.000 2.301 1049 D HA 0.113 4.753 4.640 -0.000 0.000 0.206 1049 D C 0.361 176.650 176.300 -0.018 0.000 0.979 1049 D CA 0.968 54.971 54.000 0.004 0.000 0.874 1049 D CB 0.396 41.218 40.800 0.037 0.000 0.968 1049 D HN 0.147 nan 8.370 nan 0.000 0.510 1050 L N 0.573 121.764 121.223 -0.053 0.000 2.472 1050 L HA 0.294 4.634 4.340 -0.000 0.000 0.260 1050 L C -1.507 175.296 176.870 -0.111 0.000 0.963 1050 L CA -0.669 54.119 54.840 -0.087 0.000 0.829 1050 L CB 2.545 44.529 42.059 -0.125 0.000 1.348 1050 L HN -0.350 nan 8.230 nan 0.000 0.408 1051 V N 4.396 124.254 119.914 -0.093 0.000 2.628 1051 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 1051 V C -0.883 175.165 176.094 -0.076 0.000 1.045 1051 V CA -0.680 61.572 62.300 -0.080 0.000 0.905 1051 V CB 1.800 33.592 31.823 -0.053 0.000 0.997 1051 V HN 0.481 nan 8.190 nan 0.000 0.436 1052 L N 4.881 126.066 121.223 -0.064 0.000 2.277 1052 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 1052 L C -0.623 176.259 176.870 0.021 0.000 1.028 1052 L CA -0.101 54.724 54.840 -0.025 0.000 0.835 1052 L CB 1.098 43.138 42.059 -0.031 0.000 1.215 1052 L HN 0.611 nan 8.230 nan 0.000 0.425 1053 L N 3.957 125.201 121.223 0.034 0.000 2.276 1053 L HA 0.475 4.815 4.340 -0.000 0.000 0.286 1053 L C -0.367 176.545 176.870 0.071 0.000 1.024 1053 L CA -0.240 54.626 54.840 0.043 0.000 0.826 1053 L CB 1.130 43.202 42.059 0.022 0.000 1.211 1053 L HN 0.445 nan 8.230 nan 0.000 0.422 1054 D N 4.357 124.802 120.400 0.074 0.000 2.351 1054 D HA 0.140 4.780 4.640 -0.000 0.000 0.251 1054 D C 0.637 176.973 176.300 0.060 0.000 1.137 1054 D CA 0.013 54.064 54.000 0.084 0.000 0.879 1054 D CB 0.970 41.815 40.800 0.075 0.000 1.181 1054 D HN 0.502 nan 8.370 nan 0.000 0.448 1055 M N 2.615 122.253 119.600 0.062 0.000 2.382 1055 M HA 0.065 4.545 4.480 -0.000 0.000 0.247 1055 M C 0.706 177.025 176.300 0.032 0.000 1.104 1055 M CA 0.297 55.621 55.300 0.041 0.000 1.030 1055 M CB 0.030 32.653 32.600 0.038 0.000 1.424 1055 M HN 0.276 nan 8.290 nan 0.000 0.486 1056 K N 1.431 121.854 120.400 0.039 0.000 2.814 1056 K HA 0.419 4.738 4.320 -0.000 0.000 0.213 1056 K C -0.320 176.295 176.600 0.026 0.000 1.113 1056 K CA -0.087 56.218 56.287 0.030 0.000 1.145 1056 K CB 0.351 32.871 32.500 0.034 0.000 0.948 1056 K HN 0.301 nan 8.250 nan 0.000 0.464 1057 I N 3.287 123.872 120.570 0.025 0.000 2.337 1057 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 1057 I C -2.066 174.060 176.117 0.016 0.000 1.046 1057 I CA -2.041 59.272 61.300 0.022 0.000 1.324 1057 I CB 0.665 38.679 38.000 0.024 0.000 1.409 1057 I HN -0.105 nan 8.210 nan 0.000 0.494 1058 P HA 0.193 nan 4.420 nan 0.000 0.269 1058 P C 0.740 178.045 177.300 0.009 0.000 1.215 1058 P CA 0.362 63.468 63.100 0.010 0.000 0.780 1058 P CB 0.839 32.545 31.700 0.009 0.000 0.898 1059 G N 0.706 109.510 108.800 0.007 0.000 4.794 1059 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.275 1059 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.275 1059 G C -0.111 174.792 174.900 0.004 0.000 1.648 1059 G CA 0.015 45.118 45.100 0.005 0.000 1.154 1059 G HN 0.646 nan 8.290 nan 0.000 0.680 1060 M N 2.068 121.671 119.600 0.005 0.000 2.264 1060 M HA 0.481 4.961 4.480 -0.000 0.000 0.352 1060 M C -0.584 175.718 176.300 0.004 0.000 1.173 1060 M CA -0.539 54.763 55.300 0.003 0.000 1.075 1060 M CB 1.277 33.879 32.600 0.002 0.000 1.621 1060 M HN 0.496 nan 8.290 nan 0.000 0.457 1061 D N 2.632 123.033 120.400 0.002 0.000 2.358 1061 D HA 0.152 4.791 4.640 -0.000 0.000 0.258 1061 D C 1.276 177.577 176.300 0.001 0.000 1.223 1061 D CA 0.447 54.448 54.000 0.001 0.000 0.886 1061 D CB 1.060 41.859 40.800 -0.002 0.000 1.120 1061 D HN 0.744 nan 8.370 nan 0.000 0.482 1062 G N 3.315 112.117 108.800 0.004 0.000 2.527 1062 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 1062 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 1062 G C 1.302 176.201 174.900 -0.001 0.000 1.117 1062 G CA 0.249 45.353 45.100 0.006 0.000 0.759 1062 G HN 0.630 nan 8.290 nan 0.000 0.556 1063 I N -0.892 119.675 120.570 -0.005 0.000 3.968 1063 I HA 0.199 4.368 4.170 -0.000 0.000 0.328 1063 I C 2.175 178.285 176.117 -0.011 0.000 1.290 1063 I CA 0.291 61.585 61.300 -0.010 0.000 1.163 1063 I CB 0.601 38.593 38.000 -0.014 0.000 1.024 1063 I HN 0.094 nan 8.210 nan 0.000 0.413 1064 E N 0.978 121.173 120.200 -0.008 0.000 2.216 1064 E HA -0.040 4.309 4.350 -0.000 0.000 0.192 1064 E C 1.973 178.568 176.600 -0.009 0.000 0.973 1064 E CA 0.829 57.224 56.400 -0.009 0.000 0.851 1064 E CB -0.093 29.603 29.700 -0.007 0.000 0.804 1064 E HN 0.540 nan 8.360 nan 0.000 0.477 1065 I N -0.983 119.582 120.570 -0.008 0.000 3.251 1065 I HA 0.043 4.213 4.170 -0.000 0.000 0.277 1065 I C 1.640 177.750 176.117 -0.013 0.000 1.268 1065 I CA 0.387 61.681 61.300 -0.009 0.000 1.449 1065 I CB 0.070 38.066 38.000 -0.006 0.000 1.083 1065 I HN 0.144 nan 8.210 nan 0.000 0.464 1066 L N 1.180 122.395 121.223 -0.013 0.000 2.068 1066 L HA -0.099 4.241 4.340 -0.000 0.000 0.204 1066 L C 2.631 179.490 176.870 -0.018 0.000 1.076 1066 L CA 1.236 56.067 54.840 -0.016 0.000 0.753 1066 L CB -0.271 41.779 42.059 -0.016 0.000 0.910 1066 L HN 0.196 nan 8.230 nan 0.000 0.439 1067 K N -0.291 120.099 120.400 -0.016 0.000 2.044 1067 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 1067 K C 2.158 178.749 176.600 -0.016 0.000 1.049 1067 K CA 1.641 57.919 56.287 -0.016 0.000 0.927 1067 K CB -0.180 32.312 32.500 -0.014 0.000 0.713 1067 K HN 0.269 nan 8.250 nan 0.000 0.443 1068 R N 0.325 120.815 120.500 -0.015 0.000 2.092 1068 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 1068 R C 2.326 178.614 176.300 -0.020 0.000 1.119 1068 R CA 1.281 57.371 56.100 -0.016 0.000 0.970 1068 R CB -0.136 30.155 30.300 -0.015 0.000 0.864 1068 R HN 0.155 nan 8.270 nan 0.000 0.440 1069 M N 0.373 119.960 119.600 -0.022 0.000 2.159 1069 M HA -0.169 4.310 4.480 -0.000 0.000 0.263 1069 M C 1.593 177.877 176.300 -0.026 0.000 1.063 1069 M CA 1.680 56.964 55.300 -0.027 0.000 1.110 1069 M CB 0.206 32.789 32.600 -0.028 0.000 1.374 1069 M HN -0.034 nan 8.290 nan 0.000 0.411 1070 K N -1.109 119.278 120.400 -0.023 0.000 2.305 1070 K HA 0.009 4.329 4.320 -0.000 0.000 0.199 1070 K C 1.706 178.295 176.600 -0.018 0.000 1.047 1070 K CA 0.668 56.942 56.287 -0.021 0.000 0.976 1070 K CB 0.005 32.494 32.500 -0.019 0.000 0.765 1070 K HN 0.186 nan 8.250 nan 0.000 0.474 1071 V N 1.537 121.441 119.914 -0.018 0.000 2.759 1071 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 1071 V C 1.847 177.931 176.094 -0.017 0.000 1.080 1071 V CA 1.443 63.733 62.300 -0.016 0.000 1.101 1071 V CB -0.278 31.537 31.823 -0.015 0.000 0.698 1071 V HN 0.225 nan 8.190 nan 0.000 0.477 1072 I N -0.626 119.931 120.570 -0.020 0.000 2.556 1072 I HA 0.064 4.233 4.170 -0.000 0.000 0.251 1072 I C 0.680 176.784 176.117 -0.023 0.000 1.105 1072 I CA 0.849 62.135 61.300 -0.023 0.000 1.436 1072 I CB 0.285 38.267 38.000 -0.029 0.000 1.139 1072 I HN 0.239 nan 8.210 nan 0.000 0.438 1073 D N 0.128 120.514 120.400 -0.023 0.000 2.389 1073 D HA 0.126 4.766 4.640 -0.000 0.000 0.256 1073 D C 0.636 176.925 176.300 -0.017 0.000 1.239 1073 D CA -0.278 53.709 54.000 -0.021 0.000 0.925 1073 D CB 0.756 41.541 40.800 -0.026 0.000 1.145 1073 D HN 0.186 nan 8.370 nan 0.000 0.542 1074 E N 1.652 121.844 120.200 -0.013 0.000 2.284 1074 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 1074 E C 0.279 176.874 176.600 -0.009 0.000 1.008 1074 E CA 1.152 57.546 56.400 -0.011 0.000 0.829 1074 E CB -0.275 29.421 29.700 -0.008 0.000 0.744 1074 E HN 0.415 nan 8.360 nan 0.000 0.491 1075 N N 0.206 118.901 118.700 -0.008 0.000 2.275 1075 N HA 0.176 4.915 4.740 -0.000 0.000 0.236 1075 N C -0.451 175.055 175.510 -0.007 0.000 1.154 1075 N CA -0.317 52.731 53.050 -0.003 0.000 0.866 1075 N CB 0.486 38.974 38.487 0.002 0.000 1.093 1075 N HN 0.089 nan 8.380 nan 0.000 0.515 1076 I N 1.292 121.853 120.570 -0.016 0.000 2.648 1076 I HA 0.019 4.188 4.170 -0.000 0.000 0.284 1076 I C -0.154 175.948 176.117 -0.025 0.000 1.153 1076 I CA -0.095 61.191 61.300 -0.023 0.000 1.426 1076 I CB 0.389 38.371 38.000 -0.030 0.000 1.381 1076 I HN 0.081 nan 8.210 nan 0.000 0.571 1077 R N 6.033 126.516 120.500 -0.028 0.000 2.310 1077 R HA 0.621 4.961 4.340 -0.000 0.000 0.324 1077 R C -1.436 174.827 176.300 -0.063 0.000 0.955 1077 R CA -0.717 55.361 56.100 -0.038 0.000 0.830 1077 R CB 1.486 31.782 30.300 -0.007 0.000 1.154 1077 R HN 0.416 nan 8.270 nan 0.000 0.458 1078 V N 5.286 125.151 119.914 -0.083 0.000 2.540 1078 V HA 0.458 4.577 4.120 -0.000 0.000 0.302 1078 V C -0.066 175.966 176.094 -0.103 0.000 1.035 1078 V CA -0.742 61.510 62.300 -0.080 0.000 0.873 1078 V CB 2.149 33.940 31.823 -0.053 0.000 0.992 1078 V HN 0.662 nan 8.190 nan 0.000 0.428 1079 I N 5.694 126.222 120.570 -0.070 0.000 2.354 1079 I HA 0.497 4.667 4.170 -0.000 0.000 0.292 1079 I C -0.072 176.071 176.117 0.044 0.000 0.989 1079 I CA -0.544 60.740 61.300 -0.027 0.000 1.188 1079 I CB 1.633 39.650 38.000 0.027 0.000 1.342 1079 I HN 0.628 nan 8.210 nan 0.000 0.457 1080 I N 3.772 124.390 120.570 0.080 0.000 2.428 1080 I HA 0.519 4.688 4.170 -0.000 0.000 0.296 1080 I C -0.678 175.564 176.117 0.207 0.000 0.985 1080 I CA -0.564 60.804 61.300 0.114 0.000 1.260 1080 I CB 1.486 39.536 38.000 0.084 0.000 1.389 1080 I HN 0.510 nan 8.210 nan 0.000 0.484 1081 M N 6.584 126.309 119.600 0.208 0.000 2.066 1081 M HA 0.330 4.810 4.480 -0.000 0.000 0.340 1081 M C 0.068 176.501 176.300 0.223 0.000 1.053 1081 M CA -0.398 55.078 55.300 0.293 0.000 0.983 1081 M CB 1.655 34.447 32.600 0.319 0.000 1.520 1081 M HN 0.895 nan 8.290 nan 0.000 0.428 1082 T N 0.329 115.030 114.554 0.243 0.000 2.876 1082 T HA 0.887 5.237 4.350 -0.000 0.000 0.277 1082 T C -0.229 174.571 174.700 0.168 0.000 0.997 1082 T CA -0.903 61.298 62.100 0.168 0.000 0.966 1082 T CB 1.645 70.597 68.868 0.140 0.000 1.312 1082 T HN 0.647 nan 8.240 nan 0.000 0.598 1083 A N 0.174 123.064 122.820 0.118 0.000 2.330 1083 A HA 0.601 4.920 4.320 -0.000 0.000 0.327 1083 A C -0.811 176.850 177.584 0.129 0.000 1.155 1083 A CA -0.808 51.301 52.037 0.120 0.000 0.803 1083 A CB 0.211 19.255 19.000 0.074 0.000 1.208 1083 A HN 0.836 nan 8.150 nan 0.000 0.477 1084 Y N 1.636 121.978 120.300 0.069 0.000 2.712 1084 Y HA 0.294 4.844 4.550 -0.000 0.000 0.333 1084 Y C 1.475 177.399 175.900 0.040 0.000 1.225 1084 Y CA 1.781 59.922 58.100 0.067 0.000 1.499 1084 Y CB 0.432 38.927 38.460 0.059 0.000 1.288 1084 Y HN 1.590 nan 8.280 nan 0.000 0.575 1085 G N 3.970 112.245 108.800 -0.874 0.000 2.217 1085 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.246 1085 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.246 1085 G C 0.371 175.104 174.900 -0.279 0.000 0.990 1085 G CA 0.230 44.978 45.100 -0.588 0.000 0.627 1085 G HN 0.617 nan 8.290 nan 0.000 0.522 1086 E N 0.754 120.834 120.200 -0.200 0.000 2.261 1086 E HA 0.507 4.856 4.350 -0.000 0.000 0.308 1086 E C 1.903 178.408 176.600 -0.158 0.000 1.400 1086 E CA -0.524 55.797 56.400 -0.132 0.000 1.542 1086 E CB -0.019 29.636 29.700 -0.075 0.000 1.369 1086 E HN 0.346 nan 8.360 nan 0.000 0.493 1087 L N 1.012 122.128 121.223 -0.178 0.000 1.976 1087 L HA -0.325 4.014 4.340 -0.000 0.000 0.223 1087 L C 1.539 178.323 176.870 -0.143 0.000 1.081 1087 L CA 1.942 56.679 54.840 -0.172 0.000 0.784 1087 L CB -0.245 41.735 42.059 -0.131 0.000 0.896 1087 L HN 0.378 nan 8.230 nan 0.000 0.438 1088 D N -1.581 118.756 120.400 -0.105 0.000 2.280 1088 D HA -0.261 4.379 4.640 -0.000 0.000 0.206 1088 D C 2.169 178.421 176.300 -0.080 0.000 0.988 1088 D CA 1.319 55.270 54.000 -0.080 0.000 0.886 1088 D CB -0.092 40.671 40.800 -0.061 0.000 0.914 1088 D HN 0.399 nan 8.370 nan 0.000 0.473 1089 M N -0.725 118.820 119.600 -0.092 0.000 2.357 1089 M HA 0.033 4.513 4.480 -0.000 0.000 0.266 1089 M C 1.781 178.020 176.300 -0.101 0.000 1.095 1089 M CA 0.667 55.920 55.300 -0.078 0.000 1.156 1089 M CB 0.263 32.826 32.600 -0.063 0.000 1.365 1089 M HN -0.101 nan 8.290 nan 0.000 0.447 1090 I N 0.183 120.655 120.570 -0.164 0.000 2.127 1090 I HA -0.234 3.935 4.170 -0.000 0.000 0.241 1090 I C 0.918 176.948 176.117 -0.146 0.000 1.075 1090 I CA 1.047 62.212 61.300 -0.225 0.000 1.334 1090 I CB -0.323 37.413 38.000 -0.440 0.000 1.040 1090 I HN 0.288 nan 8.210 nan 0.000 0.405 1091 Q N 0.784 120.509 119.800 -0.125 0.000 2.406 1091 Q HA 0.157 4.497 4.340 -0.000 0.000 0.242 1091 Q C 0.145 176.106 176.000 -0.065 0.000 1.036 1091 Q CA 0.393 56.146 55.803 -0.083 0.000 0.904 1091 Q CB 0.657 29.351 28.738 -0.073 0.000 1.244 1091 Q HN 0.313 nan 8.270 nan 0.000 0.478 1092 E N 0.568 120.736 120.200 -0.054 0.000 1.471 1092 E HA -0.128 4.222 4.350 -0.000 0.000 0.231 1092 E C 0.340 176.917 176.600 -0.038 0.000 1.060 1092 E CA 0.902 57.277 56.400 -0.042 0.000 1.360 1092 E CB -0.863 28.812 29.700 -0.042 0.000 4.400 1092 E HN 0.526 nan 8.360 nan 0.000 0.786 1093 S N 0.626 116.300 115.700 -0.044 0.000 2.558 1093 S HA 0.133 4.603 4.470 -0.000 0.000 0.217 1093 S C 1.614 176.190 174.600 -0.040 0.000 0.975 1093 S CA 0.807 58.985 58.200 -0.037 0.000 0.912 1093 S CB 0.346 63.526 63.200 -0.032 0.000 0.776 1093 S HN 0.203 nan 8.310 nan 0.000 0.526 1094 K N 1.526 121.898 120.400 -0.045 0.000 2.166 1094 K HA 0.090 4.410 4.320 -0.000 0.000 0.201 1094 K C 1.727 178.307 176.600 -0.033 0.000 1.052 1094 K CA 0.948 57.210 56.287 -0.042 0.000 0.969 1094 K CB 0.020 32.492 32.500 -0.046 0.000 0.761 1094 K HN 0.483 nan 8.250 nan 0.000 0.459 1095 E N 0.237 120.419 120.200 -0.031 0.000 2.427 1095 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 1095 E C 1.086 177.673 176.600 -0.022 0.000 1.028 1095 E CA 0.459 56.845 56.400 -0.024 0.000 0.864 1095 E CB 0.193 29.879 29.700 -0.023 0.000 0.813 1095 E HN 0.246 nan 8.360 nan 0.000 0.514 1096 L N -0.140 121.068 121.223 -0.025 0.000 2.628 1096 L HA 0.237 4.576 4.340 -0.000 0.000 0.229 1096 L C 0.966 177.821 176.870 -0.025 0.000 1.137 1096 L CA 0.145 54.971 54.840 -0.023 0.000 0.909 1096 L CB 0.536 42.581 42.059 -0.024 0.000 1.137 1096 L HN 0.240 nan 8.230 nan 0.000 0.470 1097 G N -0.023 108.760 108.800 -0.028 0.000 2.141 1097 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.195 1097 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.195 1097 G C 0.150 175.019 174.900 -0.050 0.000 1.012 1097 G CA -0.167 44.913 45.100 -0.032 0.000 0.696 1097 G HN 0.415 nan 8.290 nan 0.000 0.508 1098 A N 0.128 122.914 122.820 -0.056 0.000 2.289 1098 A HA 0.746 5.065 4.320 -0.000 0.000 0.298 1098 A C 1.371 178.881 177.584 -0.122 0.000 1.208 1098 A CA -0.346 51.644 52.037 -0.078 0.000 0.845 1098 A CB 0.506 19.474 19.000 -0.053 0.000 1.125 1098 A HN 0.557 nan 8.150 nan 0.000 0.517 1099 L N 1.495 122.581 121.223 -0.228 0.000 2.083 1099 L HA 0.045 4.384 4.340 -0.000 0.000 0.209 1099 L C 1.452 178.090 176.870 -0.387 0.000 1.083 1099 L CA 2.270 56.844 54.840 -0.443 0.000 0.752 1099 L CB -1.267 40.219 42.059 -0.955 0.000 0.899 1099 L HN 0.928 nan 8.230 nan 0.000 0.433 1100 T N -2.327 112.081 114.554 -0.244 0.000 2.652 1100 T HA 0.348 4.698 4.350 -0.000 0.000 0.303 1100 T C -1.734 172.950 174.700 -0.027 0.000 1.738 1100 T CA -0.677 61.352 62.100 -0.119 0.000 0.969 1100 T CB 0.671 69.440 68.868 -0.164 0.000 1.778 1100 T HN 0.437 nan 8.240 nan 0.000 0.494 1101 H N 0.426 119.372 119.070 -0.208 0.000 2.928 1101 H HA 0.763 5.319 4.556 -0.000 0.000 0.371 1101 H C -2.121 173.019 175.328 -0.313 0.000 1.186 1101 H CA -1.067 54.906 56.048 -0.125 0.000 1.134 1101 H CB 1.165 30.891 29.762 -0.060 0.000 1.824 1101 H HN 0.478 nan 8.280 nan 0.000 0.554 1102 F N 0.685 120.629 119.950 -0.010 0.000 2.557 1102 F HA 0.610 5.137 4.527 -0.000 0.000 0.316 1102 F C 0.108 176.055 175.800 0.245 0.000 1.141 1102 F CA -0.414 57.602 58.000 0.028 0.000 0.922 1102 F CB 2.251 41.254 39.000 0.006 0.000 1.194 1102 F HN 0.889 nan 8.300 nan 0.000 0.443 1103 A N 3.730 126.788 122.820 0.397 0.000 2.269 1103 A HA 0.730 5.049 4.320 -0.000 0.000 0.319 1103 A C -0.500 177.283 177.584 0.332 0.000 1.110 1103 A CA -0.796 51.461 52.037 0.367 0.000 0.847 1103 A CB 0.833 20.060 19.000 0.378 0.000 1.161 1103 A HN 0.725 nan 8.150 nan 0.000 0.497 1104 K N 0.974 121.487 120.400 0.187 0.000 2.143 1104 K HA 0.497 4.816 4.320 -0.000 0.000 0.272 1104 K C -2.384 174.222 176.600 0.011 0.000 1.001 1104 K CA -1.267 55.025 56.287 0.008 0.000 0.915 1104 K CB 0.583 33.043 32.500 -0.067 0.000 1.047 1104 K HN 0.514 nan 8.250 nan 0.000 0.458 1105 P HA 0.315 nan 4.420 nan 0.000 0.278 1105 P C -1.087 176.185 177.300 -0.047 0.000 1.266 1105 P CA -0.576 62.413 63.100 -0.185 0.000 0.807 1105 P CB 0.415 32.031 31.700 -0.140 0.000 1.094 1106 F N -2.486 117.493 119.950 0.049 0.000 2.620 1106 F HA 0.560 5.087 4.527 -0.001 0.000 0.320 1106 F C -0.762 175.045 175.800 0.010 0.000 1.069 1106 F CA -1.985 56.055 58.000 0.067 0.000 0.953 1106 F CB 0.073 39.136 39.000 0.106 0.000 1.322 1106 F HN 0.004 nan 8.300 nan 0.000 0.479 1107 D N 1.961 122.573 120.400 0.352 0.000 2.365 1107 D HA 0.193 4.833 4.640 -0.000 0.000 0.237 1107 D C 1.490 177.857 176.300 0.113 0.000 1.190 1107 D CA 0.067 54.179 54.000 0.186 0.000 0.867 1107 D CB 0.688 41.559 40.800 0.119 0.000 1.050 1107 D HN 0.740 nan 8.370 nan 0.000 0.491 1108 I N 1.841 122.492 120.570 0.135 0.000 2.874 1108 I HA -0.267 3.903 4.170 -0.000 0.000 0.271 1108 I C 0.184 176.231 176.117 -0.117 0.000 1.263 1108 I CA 1.471 62.771 61.300 -0.000 0.000 1.443 1108 I CB 0.276 38.291 38.000 0.024 0.000 1.100 1108 I HN 0.286 nan 8.210 nan 0.000 0.480 1109 D N 1.054 121.417 120.400 -0.061 0.000 2.301 1109 D HA -0.126 4.514 4.640 -0.000 0.000 0.206 1109 D C 1.559 177.834 176.300 -0.042 0.000 0.979 1109 D CA 0.888 54.856 54.000 -0.053 0.000 0.874 1109 D CB -0.200 40.591 40.800 -0.014 0.000 0.968 1109 D HN 0.746 nan 8.370 nan 0.000 0.510 1110 E N 0.315 120.496 120.200 -0.031 0.000 2.463 1110 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 1110 E C 1.551 178.120 176.600 -0.052 0.000 1.041 1110 E CA -0.142 56.284 56.400 0.043 0.000 0.879 1110 E CB 0.386 30.185 29.700 0.165 0.000 0.997 1110 E HN 0.060 nan 8.360 nan 0.000 0.478 1111 I N 1.392 121.756 120.570 -0.343 0.000 2.494 1111 I HA -0.034 4.136 4.170 -0.000 0.000 0.250 1111 I C 2.529 178.542 176.117 -0.173 0.000 1.112 1111 I CA 0.674 61.590 61.300 -0.640 0.000 1.438 1111 I CB -0.338 37.160 38.000 -0.836 0.000 1.111 1111 I HN 0.150 nan 8.210 nan 0.000 0.431 1112 R N 0.894 121.332 120.500 -0.104 0.000 2.073 1112 R HA -0.179 4.160 4.340 -0.000 0.000 0.234 1112 R C 1.929 178.283 176.300 0.090 0.000 1.134 1112 R CA 1.760 57.881 56.100 0.036 0.000 0.952 1112 R CB -0.199 30.082 30.300 -0.030 0.000 0.850 1112 R HN 0.268 nan 8.270 nan 0.000 0.433 1113 D N -0.323 120.110 120.400 0.055 0.000 2.265 1113 D HA -0.144 4.495 4.640 -0.000 0.000 0.208 1113 D C 1.426 177.783 176.300 0.094 0.000 0.977 1113 D CA 1.183 55.224 54.000 0.069 0.000 0.871 1113 D CB 0.206 41.041 40.800 0.059 0.000 0.925 1113 D HN 0.447 nan 8.370 nan 0.000 0.485 1114 A N 0.631 123.536 122.820 0.142 0.000 1.855 1114 A HA -0.105 4.215 4.320 -0.000 0.000 0.213 1114 A C 2.471 180.208 177.584 0.256 0.000 1.195 1114 A CA 1.399 53.593 52.037 0.261 0.000 0.610 1114 A CB -0.827 18.389 19.000 0.360 0.000 0.837 1114 A HN 0.201 nan 8.150 nan 0.000 0.444 1115 V N -1.735 118.265 119.914 0.144 0.000 2.490 1115 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 1115 V C 1.949 178.104 176.094 0.101 0.000 1.061 1115 V CA 2.377 64.710 62.300 0.056 0.000 1.064 1115 V CB -0.871 30.853 31.823 -0.165 0.000 0.670 1115 V HN 0.462 nan 8.190 nan 0.000 0.461 1116 K N 0.596 121.069 120.400 0.122 0.000 2.148 1116 K HA -0.132 4.187 4.320 -0.000 0.000 0.204 1116 K C 2.305 178.921 176.600 0.026 0.000 1.050 1116 K CA 1.681 58.034 56.287 0.110 0.000 0.942 1116 K CB -0.151 32.414 32.500 0.109 0.000 0.724 1116 K HN 0.606 nan 8.250 nan 0.000 0.446 1117 K N -0.262 120.109 120.400 -0.049 0.000 2.305 1117 K HA -0.079 4.241 4.320 -0.000 0.000 0.199 1117 K C 0.837 177.189 176.600 -0.415 0.000 1.047 1117 K CA 0.950 57.080 56.287 -0.262 0.000 0.976 1117 K CB 0.249 32.510 32.500 -0.398 0.000 0.765 1117 K HN 0.077 nan 8.250 nan 0.000 0.474 1118 Y N -0.069 120.251 120.300 0.033 0.000 2.444 1118 Y HA 0.210 4.760 4.550 -0.000 0.000 0.249 1118 Y C -0.198 175.711 175.900 0.016 0.000 1.134 1118 Y CA -0.662 57.450 58.100 0.020 0.000 1.261 1118 Y CB 0.603 39.072 38.460 0.016 0.000 1.143 1118 Y HN -0.081 nan 8.280 nan 0.000 0.523 1119 L N 3.786 125.086 121.223 0.129 0.000 2.433 1119 L HA 0.269 4.608 4.340 -0.000 0.000 0.284 1119 L C -1.990 174.926 176.870 0.077 0.000 1.120 1119 L CA -2.417 52.483 54.840 0.101 0.000 0.879 1119 L CB -0.445 41.687 42.059 0.121 0.000 1.232 1119 L HN -0.028 nan 8.230 nan 0.000 0.454 1120 P HA 0.036 nan 4.420 nan 0.000 0.271 1120 P C 0.068 177.392 177.300 0.041 0.000 1.233 1120 P CA -0.286 62.844 63.100 0.050 0.000 0.795 1120 P CB 0.489 32.217 31.700 0.046 0.000 0.936 1121 L N 0.000 121.240 121.223 0.029 0.000 2.949 1121 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1121 L CA 0.000 54.854 54.840 0.023 0.000 0.813 1121 L CB 0.000 42.068 42.059 0.016 0.000 0.961 1121 L HN 0.000 nan 8.230 nan 0.000 0.502