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 1luq_1_A DATA FIRST_RESID 1016 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEA AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 1016 G HA2 0.000 nan 3.960 nan 0.000 0.244 1016 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 1016 G C 0.000 174.814 174.900 -0.143 0.000 0.946 1016 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 1017 I N 0.814 121.116 120.570 -0.447 0.000 2.406 1017 I HA 0.029 4.207 4.170 0.013 0.000 0.249 1017 I C 1.388 177.531 176.117 0.043 0.000 1.122 1017 I CA 0.940 62.053 61.300 -0.313 0.000 1.431 1017 I CB -0.161 37.452 38.000 -0.645 0.000 1.087 1017 I HN 0.284 nan 8.210 nan 0.000 0.424 1018 T N 1.805 116.314 114.554 -0.075 0.000 2.902 1018 T HA 0.414 4.772 4.350 0.013 0.000 0.301 1018 T C 0.279 174.991 174.700 0.020 0.000 1.012 1018 T CA 0.718 62.803 62.100 -0.024 0.000 1.151 1018 T CB 0.598 69.425 68.868 -0.069 0.000 0.946 1018 T HN 0.647 nan 8.240 nan 0.000 0.542 1019 G N 2.491 111.308 108.800 0.029 0.000 2.350 1019 G HA2 0.325 4.293 3.960 0.013 0.000 0.276 1019 G HA3 0.325 4.293 3.960 0.013 0.000 0.276 1019 G C -1.032 173.790 174.900 -0.129 0.000 1.313 1019 G CA -0.907 44.126 45.100 -0.110 0.000 0.903 1019 G HN 0.651 nan 8.290 nan 0.000 0.490 1020 T N 0.497 114.864 114.554 -0.311 0.000 2.824 1020 T HA 0.650 5.008 4.350 0.013 0.000 0.280 1020 T C -1.264 173.136 174.700 -0.500 0.000 0.995 1020 T CA 0.162 62.096 62.100 -0.276 0.000 1.009 1020 T CB 0.998 69.755 68.868 -0.185 0.000 0.955 1020 T HN 0.463 nan 8.240 nan 0.000 0.452 1021 W N 2.387 123.418 121.300 -0.449 0.000 2.950 1021 W HA 0.615 5.279 4.660 0.007 0.000 0.340 1021 W C -0.863 175.605 176.519 -0.086 0.000 1.139 1021 W CA -1.164 55.968 57.345 -0.355 0.000 1.188 1021 W CB 1.085 30.027 29.460 -0.863 0.000 1.426 1021 W HN 0.743 nan 8.180 nan 0.000 0.531 1022 Y N 1.076 121.494 120.300 0.196 0.000 2.570 1022 Y HA 0.746 5.305 4.550 0.014 0.000 0.345 1022 Y C -0.326 175.700 175.900 0.209 0.000 1.014 1022 Y CA -1.302 56.911 58.100 0.188 0.000 1.063 1022 Y CB 1.202 39.699 38.460 0.062 0.000 1.272 1022 Y HN 0.498 nan 8.280 nan 0.000 0.477 1023 N N 0.632 119.417 118.700 0.142 0.000 2.815 1023 N HA 0.134 4.882 4.740 0.013 0.000 0.315 1023 N C 0.639 176.178 175.510 0.049 0.000 1.320 1023 N CA -0.566 52.351 53.050 -0.223 0.000 0.846 1023 N CB 0.437 38.533 38.487 -0.651 0.000 1.344 1023 N HN 0.826 nan 8.380 nan 0.000 0.593 1024 Q N -0.198 119.588 119.800 -0.023 0.000 2.364 1024 Q HA -0.002 4.345 4.340 0.013 0.000 0.207 1024 Q C 1.124 177.184 176.000 0.101 0.000 0.970 1024 Q CA 1.328 57.175 55.803 0.074 0.000 0.888 1024 Q CB -0.673 28.091 28.738 0.044 0.000 0.951 1024 Q HN 0.745 nan 8.270 nan 0.000 0.469 1025 L N -0.045 121.234 121.223 0.095 0.000 2.492 1025 L HA 0.191 4.539 4.340 0.013 0.000 0.223 1025 L C 1.241 178.175 176.870 0.106 0.000 1.132 1025 L CA 0.556 55.454 54.840 0.096 0.000 0.850 1025 L CB -0.199 41.921 42.059 0.102 0.000 0.966 1025 L HN 0.477 nan 8.230 nan 0.000 0.454 1026 G N -0.693 108.194 108.800 0.144 0.000 2.141 1026 G HA2 -0.252 3.715 3.960 0.013 0.000 0.242 1026 G HA3 -0.252 3.715 3.960 0.013 0.000 0.242 1026 G C 0.278 175.251 174.900 0.122 0.000 0.982 1026 G CA 0.197 45.372 45.100 0.125 0.000 0.662 1026 G HN 0.288 nan 8.290 nan 0.000 0.527 1027 S N 0.257 116.052 115.700 0.158 0.000 2.603 1027 S HA 0.613 5.091 4.470 0.013 0.000 0.268 1027 S C 0.429 175.081 174.600 0.086 0.000 1.317 1027 S CA 0.443 58.719 58.200 0.128 0.000 1.012 1027 S CB 1.394 64.734 63.200 0.234 0.000 0.926 1027 S HN 0.441 nan 8.310 nan 0.000 0.539 1028 T N 3.263 117.777 114.554 -0.066 0.000 2.792 1028 T HA 0.626 4.983 4.350 0.013 0.000 0.280 1028 T C -0.610 173.969 174.700 -0.202 0.000 0.990 1028 T CA -0.463 61.598 62.100 -0.064 0.000 0.960 1028 T CB 0.125 68.973 68.868 -0.033 0.000 0.939 1028 T HN 0.500 nan 8.240 nan 0.000 0.439 1029 F N 1.211 121.035 119.950 -0.211 0.000 2.613 1029 F HA 0.879 5.413 4.527 0.012 0.000 0.314 1029 F C -1.725 174.011 175.800 -0.106 0.000 1.075 1029 F CA -1.727 56.096 58.000 -0.294 0.000 0.945 1029 F CB 1.206 39.928 39.000 -0.463 0.000 1.310 1029 F HN 0.360 nan 8.300 nan 0.000 0.467 1030 I N 3.342 123.987 120.570 0.126 0.000 2.447 1030 I HA 0.611 4.789 4.170 0.013 0.000 0.287 1030 I C -1.300 174.874 176.117 0.094 0.000 1.023 1030 I CA -1.079 60.245 61.300 0.040 0.000 1.083 1030 I CB 1.869 39.872 38.000 0.005 0.000 1.245 1030 I HN 0.679 nan 8.210 nan 0.000 0.434 1031 V N 5.097 125.054 119.914 0.072 0.000 2.925 1031 V HA 0.637 4.765 4.120 0.013 0.000 0.311 1031 V C -0.697 175.380 176.094 -0.029 0.000 1.104 1031 V CA -0.003 62.301 62.300 0.007 0.000 0.954 1031 V CB 2.779 34.600 31.823 -0.003 0.000 1.022 1031 V HN 0.761 nan 8.190 nan 0.000 0.427 1032 T N 5.010 119.525 114.554 -0.064 0.000 2.824 1032 T HA 0.737 5.094 4.350 0.013 0.000 0.282 1032 T C -0.404 174.237 174.700 -0.097 0.000 0.993 1032 T CA -0.014 62.046 62.100 -0.066 0.000 0.967 1032 T CB 1.480 70.325 68.868 -0.039 0.000 0.960 1032 T HN 1.103 nan 8.240 nan 0.000 0.441 1033 A N 2.584 125.315 122.820 -0.149 0.000 2.249 1033 A HA 0.760 5.088 4.320 0.013 0.000 0.314 1033 A C 0.687 178.275 177.584 0.007 0.000 1.290 1033 A CA -0.617 51.297 52.037 -0.205 0.000 0.893 1033 A CB 0.278 18.894 19.000 -0.639 0.000 1.165 1033 A HN 0.945 nan 8.150 nan 0.000 0.530 1034 G N 0.341 109.232 108.800 0.152 0.000 2.476 1034 G HA2 0.493 4.461 3.960 0.013 0.000 0.286 1034 G HA3 0.493 4.461 3.960 0.013 0.000 0.286 1034 G C 1.001 176.010 174.900 0.183 0.000 1.177 1034 G CA 0.080 45.259 45.100 0.131 0.000 0.870 1034 G HN 1.262 nan 8.290 nan 0.000 0.528 1035 A N 0.488 123.367 122.820 0.098 0.000 2.070 1035 A HA -0.054 4.274 4.320 0.013 0.000 0.220 1035 A C 1.822 179.419 177.584 0.023 0.000 1.159 1035 A CA 1.999 54.080 52.037 0.073 0.000 0.656 1035 A CB -0.217 18.807 19.000 0.040 0.000 0.800 1035 A HN 0.647 nan 8.150 nan 0.000 0.453 1036 D N -2.163 118.245 120.400 0.013 0.000 2.349 1036 D HA 0.253 4.901 4.640 0.013 0.000 0.224 1036 D C 1.143 177.387 176.300 -0.093 0.000 1.029 1036 D CA 0.899 54.881 54.000 -0.029 0.000 0.879 1036 D CB -0.547 40.247 40.800 -0.009 0.000 0.906 1036 D HN 0.760 nan 8.370 nan 0.000 0.528 1037 G N -0.497 108.208 108.800 -0.158 0.000 2.176 1037 G HA2 -0.126 3.842 3.960 0.013 0.000 0.232 1037 G HA3 -0.126 3.842 3.960 0.013 0.000 0.232 1037 G C 0.440 175.323 174.900 -0.028 0.000 0.986 1037 G CA 0.060 44.918 45.100 -0.404 0.000 0.643 1037 G HN 0.798 nan 8.290 nan 0.000 0.522 1038 A N 0.196 123.091 122.820 0.125 0.000 2.388 1038 A HA 0.756 5.084 4.320 0.013 0.000 0.257 1038 A C 0.296 178.003 177.584 0.204 0.000 1.095 1038 A CA 0.040 52.160 52.037 0.138 0.000 0.791 1038 A CB 0.460 19.505 19.000 0.075 0.000 1.029 1038 A HN 0.852 nan 8.150 nan 0.000 0.489 1039 L N 1.670 122.967 121.223 0.124 0.000 2.322 1039 L HA 0.650 4.998 4.340 0.013 0.000 0.281 1039 L C 0.195 177.050 176.870 -0.025 0.000 1.014 1039 L CA -0.324 54.523 54.840 0.013 0.000 0.815 1039 L CB 2.063 44.102 42.059 -0.033 0.000 1.247 1039 L HN 0.758 nan 8.230 nan 0.000 0.421 1040 T N 1.584 116.104 114.554 -0.057 0.000 2.952 1040 T HA 0.836 5.194 4.350 0.013 0.000 0.305 1040 T C -0.353 174.307 174.700 -0.068 0.000 1.064 1040 T CA 0.172 62.243 62.100 -0.048 0.000 1.008 1040 T CB 1.798 70.656 68.868 -0.017 0.000 1.078 1040 T HN 0.932 nan 8.240 nan 0.000 0.459 1041 G N 1.830 110.592 108.800 -0.064 0.000 2.441 1041 G HA2 0.494 4.461 3.960 0.013 0.000 0.225 1041 G HA3 0.494 4.461 3.960 0.013 0.000 0.225 1041 G C -1.108 173.781 174.900 -0.019 0.000 1.200 1041 G CA -0.115 44.959 45.100 -0.043 0.000 0.947 1041 G HN 0.850 nan 8.290 nan 0.000 0.484 1042 T N -0.632 113.931 114.554 0.014 0.000 2.900 1042 T HA 0.624 4.982 4.350 0.013 0.000 0.303 1042 T C -2.151 172.631 174.700 0.137 0.000 1.142 1042 T CA -0.245 61.897 62.100 0.070 0.000 1.007 1042 T CB 1.679 70.575 68.868 0.046 0.000 1.156 1042 T HN 0.632 nan 8.240 nan 0.000 0.490 1043 Y N 1.713 122.062 120.300 0.082 0.000 2.425 1043 Y HA 0.601 5.158 4.550 0.012 0.000 0.344 1043 Y C -0.436 175.649 175.900 0.308 0.000 0.969 1043 Y CA -0.832 57.364 58.100 0.161 0.000 1.052 1043 Y CB 1.641 40.134 38.460 0.054 0.000 1.215 1043 Y HN 0.610 nan 8.280 nan 0.000 0.451 1044 E N 4.144 124.442 120.200 0.163 0.000 2.185 1044 E HA 0.700 5.058 4.350 0.013 0.000 0.261 1044 E C -1.514 175.263 176.600 0.294 0.000 0.879 1044 E CA -0.819 55.756 56.400 0.293 0.000 0.756 1044 E CB 0.993 30.767 29.700 0.123 0.000 1.152 1044 E HN 0.761 nan 8.360 nan 0.000 0.416 1045 A N 3.189 126.314 122.820 0.509 0.000 2.331 1045 A HA 0.601 4.928 4.320 0.013 0.000 0.283 1045 A C 0.707 178.398 177.584 0.179 0.000 1.142 1045 A CA 0.230 52.508 52.037 0.403 0.000 0.812 1045 A CB 1.170 20.296 19.000 0.211 0.000 1.074 1045 A HN 0.791 nan 8.150 nan 0.000 0.497 1046 A N 2.018 124.916 122.820 0.131 0.000 2.132 1046 A HA 0.427 4.755 4.320 0.013 0.000 0.213 1046 A C 0.881 178.481 177.584 0.027 0.000 1.154 1046 A CA 1.303 53.384 52.037 0.073 0.000 0.753 1046 A CB -0.537 18.509 19.000 0.077 0.000 0.826 1046 A HN 1.881 nan 8.150 nan 0.000 0.469 1047 V N -5.557 114.353 119.914 -0.006 0.000 3.160 1047 V HA 0.895 5.023 4.120 0.013 0.000 0.310 1047 V C 0.318 176.321 176.094 -0.152 0.000 1.181 1047 V CA -0.418 61.847 62.300 -0.057 0.000 1.047 1047 V CB 0.745 32.541 31.823 -0.046 0.000 1.068 1047 V HN 1.886 nan 8.190 nan 0.000 0.441 1048 G N 1.648 110.349 108.800 -0.165 0.000 2.660 1048 G HA2 -0.183 3.785 3.960 0.013 0.000 0.215 1048 G HA3 -0.183 3.785 3.960 0.013 0.000 0.215 1048 G C -0.382 174.385 174.900 -0.221 0.000 1.345 1048 G CA 0.184 45.136 45.100 -0.246 0.000 0.877 1048 G HN 1.756 nan 8.290 nan 0.000 0.549 1049 N N 1.384 119.919 118.700 -0.276 0.000 2.968 1049 N HA 0.605 5.353 4.740 0.013 0.000 0.271 1049 N C 0.054 175.465 175.510 -0.166 0.000 1.174 1049 N CA 0.961 53.905 53.050 -0.176 0.000 1.096 1049 N CB -0.383 38.013 38.487 -0.152 0.000 1.403 1049 N HN 1.558 nan 8.380 nan 0.000 0.522 1050 A N 1.872 124.646 122.820 -0.077 0.000 2.589 1050 A HA 0.644 4.971 4.320 0.013 0.000 0.296 1050 A C -1.292 176.394 177.584 0.170 0.000 1.062 1050 A CA -0.829 51.257 52.037 0.082 0.000 0.686 1050 A CB 1.194 20.099 19.000 -0.158 0.000 1.282 1050 A HN 0.536 nan 8.150 nan 0.000 0.404 1051 E N 1.022 121.379 120.200 0.261 0.000 2.372 1051 E HA 0.662 5.020 4.350 0.013 0.000 0.279 1051 E C -0.139 176.371 176.600 -0.150 0.000 0.946 1051 E CA -0.083 56.343 56.400 0.043 0.000 0.769 1051 E CB 1.542 31.212 29.700 -0.050 0.000 1.230 1051 E HN 1.981 nan 8.360 nan 0.000 0.442 1052 S N 0.572 116.109 115.700 -0.271 0.000 3.443 1052 S HA -0.216 4.262 4.470 0.013 0.000 0.635 1052 S C -0.466 174.039 174.600 -0.159 0.000 2.555 1052 S CA 0.714 58.667 58.200 -0.411 0.000 2.778 1052 S CB -0.302 62.207 63.200 -1.151 0.000 0.331 1052 S HN 0.710 nan 8.310 nan 0.000 1.765 1053 R N 0.033 120.421 120.500 -0.188 0.000 2.457 1053 R HA 0.609 4.957 4.340 0.013 0.000 0.284 1053 R C -1.079 175.098 176.300 -0.205 0.000 1.024 1053 R CA -0.221 55.865 56.100 -0.023 0.000 1.025 1053 R CB 0.688 30.992 30.300 0.007 0.000 1.063 1053 R HN 0.498 nan 8.270 nan 0.000 0.493 1054 Y N -0.170 120.200 120.300 0.118 0.000 2.499 1054 Y HA 0.259 4.817 4.550 0.013 0.000 0.347 1054 Y C 0.101 176.006 175.900 0.009 0.000 0.987 1054 Y CA -1.131 57.002 58.100 0.055 0.000 1.044 1054 Y CB 1.646 40.091 38.460 -0.025 0.000 1.245 1054 Y HN 0.184 nan 8.280 nan 0.000 0.461 1055 V N 4.540 124.523 119.914 0.115 0.000 2.673 1055 V HA 0.084 4.212 4.120 0.013 0.000 0.303 1055 V C -0.141 175.963 176.094 0.016 0.000 1.046 1055 V CA 0.031 62.361 62.300 0.049 0.000 1.126 1055 V CB 0.039 31.880 31.823 0.030 0.000 0.934 1055 V HN 0.563 nan 8.190 nan 0.000 0.487 1056 L N 3.327 124.544 121.223 -0.010 0.000 2.354 1056 L HA 1.033 5.381 4.340 0.013 0.000 0.264 1056 L C -0.344 176.510 176.870 -0.026 0.000 1.008 1056 L CA -0.126 54.697 54.840 -0.028 0.000 0.819 1056 L CB 2.473 44.475 42.059 -0.096 0.000 1.339 1056 L HN 0.527 nan 8.230 nan 0.000 0.420 1057 T N 0.320 114.886 114.554 0.020 0.000 2.894 1057 T HA 0.923 5.280 4.350 0.013 0.000 0.309 1057 T C -0.290 174.463 174.700 0.088 0.000 1.208 1057 T CA -0.238 61.877 62.100 0.025 0.000 1.016 1057 T CB 1.803 70.683 68.868 0.020 0.000 1.192 1057 T HN 1.222 nan 8.240 nan 0.000 0.491 1058 G N 0.866 109.720 108.800 0.091 0.000 2.570 1058 G HA2 0.701 4.668 3.960 0.013 0.000 0.310 1058 G HA3 0.701 4.668 3.960 0.013 0.000 0.310 1058 G C -2.089 172.887 174.900 0.127 0.000 1.266 1058 G CA -0.804 44.382 45.100 0.145 0.000 0.825 1058 G HN 0.588 nan 8.290 nan 0.000 0.483 1059 R N -1.093 119.502 120.500 0.158 0.000 2.740 1059 R HA 0.595 4.943 4.340 0.013 0.000 0.273 1059 R C -1.677 174.762 176.300 0.231 0.000 0.998 1059 R CA -0.636 55.553 56.100 0.148 0.000 0.900 1059 R CB 1.660 31.999 30.300 0.065 0.000 1.223 1059 R HN 0.882 nan 8.270 nan 0.000 0.466 1060 Y N -2.191 118.125 120.300 0.025 0.000 2.615 1060 Y HA 0.453 5.009 4.550 0.010 0.000 0.341 1060 Y C -0.688 175.226 175.900 0.023 0.000 1.089 1060 Y CA -1.680 56.437 58.100 0.029 0.000 1.049 1060 Y CB 0.947 39.410 38.460 0.005 0.000 1.296 1060 Y HN 0.421 nan 8.280 nan 0.000 0.470 1061 D N 1.370 121.753 120.400 -0.027 0.000 2.342 1061 D HA 0.110 4.758 4.640 0.013 0.000 0.260 1061 D C 0.734 176.912 176.300 -0.203 0.000 1.278 1061 D CA 0.571 54.504 54.000 -0.111 0.000 0.910 1061 D CB 0.874 41.692 40.800 0.030 0.000 1.079 1061 D HN 0.694 nan 8.370 nan 0.000 0.496 1062 S N 2.324 117.776 115.700 -0.415 0.000 2.603 1062 S HA 0.224 4.702 4.470 0.013 0.000 0.220 1062 S C 0.812 175.377 174.600 -0.058 0.000 0.967 1062 S CA -0.086 57.920 58.200 -0.322 0.000 0.920 1062 S CB 0.317 63.274 63.200 -0.405 0.000 0.773 1062 S HN 0.451 nan 8.310 nan 0.000 0.529 1063 A N 2.509 125.308 122.820 -0.036 0.000 3.410 1063 A HA 0.563 4.891 4.320 0.013 0.000 0.276 1063 A C -2.575 175.028 177.584 0.030 0.000 0.995 1063 A CA -1.213 50.829 52.037 0.009 0.000 0.934 1063 A CB 0.365 19.361 19.000 -0.007 0.000 1.191 1063 A HN 0.399 nan 8.150 nan 0.000 0.511 1064 P HA 0.429 nan 4.420 nan 0.000 0.274 1064 P C 0.369 177.707 177.300 0.063 0.000 1.256 1064 P CA -0.023 63.122 63.100 0.075 0.000 0.795 1064 P CB 0.850 32.623 31.700 0.122 0.000 1.038 1065 A N 1.028 123.883 122.820 0.058 0.000 2.466 1065 A HA 0.314 4.642 4.320 0.013 0.000 0.238 1065 A C 1.071 178.690 177.584 0.058 0.000 1.074 1065 A CA 0.511 52.577 52.037 0.049 0.000 0.774 1065 A CB -0.644 18.381 19.000 0.043 0.000 1.015 1065 A HN 0.651 nan 8.150 nan 0.000 0.498 1066 T N -1.868 112.715 114.554 0.048 0.000 3.228 1066 T HA 0.201 4.559 4.350 0.013 0.000 0.278 1066 T C 0.035 174.759 174.700 0.040 0.000 1.014 1066 T CA 0.378 62.508 62.100 0.049 0.000 0.904 1066 T CB -0.119 68.776 68.868 0.045 0.000 1.110 1066 T HN 0.683 nan 8.240 nan 0.000 0.541 1067 D N 1.039 121.461 120.400 0.036 0.000 2.325 1067 D HA 0.275 4.923 4.640 0.013 0.000 0.225 1067 D C 1.545 177.862 176.300 0.028 0.000 1.096 1067 D CA 0.134 54.152 54.000 0.029 0.000 0.844 1067 D CB -0.532 40.283 40.800 0.026 0.000 0.925 1067 D HN 0.534 nan 8.370 nan 0.000 0.513 1068 G N -0.517 108.303 108.800 0.033 0.000 2.144 1068 G HA2 -0.233 3.735 3.960 0.013 0.000 0.218 1068 G HA3 -0.233 3.735 3.960 0.013 0.000 0.218 1068 G C 0.172 175.090 174.900 0.030 0.000 0.988 1068 G CA 0.048 45.165 45.100 0.029 0.000 0.659 1068 G HN 0.378 nan 8.290 nan 0.000 0.522 1069 S N 0.175 115.899 115.700 0.039 0.000 2.601 1069 S HA 0.632 5.109 4.470 0.013 0.000 0.271 1069 S C 1.159 175.795 174.600 0.059 0.000 1.305 1069 S CA 0.100 58.327 58.200 0.044 0.000 1.022 1069 S CB 1.440 64.668 63.200 0.047 0.000 0.940 1069 S HN 1.246 nan 8.310 nan 0.000 0.525 1070 G N 0.902 109.738 108.800 0.060 0.000 2.667 1070 G HA2 0.360 4.328 3.960 0.013 0.000 0.250 1070 G HA3 0.360 4.328 3.960 0.013 0.000 0.250 1070 G C -0.558 174.422 174.900 0.135 0.000 1.212 1070 G CA -0.378 44.773 45.100 0.085 0.000 0.874 1070 G HN 0.575 nan 8.290 nan 0.000 0.561 1071 T N 0.919 115.600 114.554 0.212 0.000 2.743 1071 T HA 0.542 4.900 4.350 0.013 0.000 0.292 1071 T C 0.627 175.458 174.700 0.218 0.000 0.972 1071 T CA 0.016 62.260 62.100 0.241 0.000 0.967 1071 T CB 1.105 70.183 68.868 0.349 0.000 0.926 1071 T HN 0.823 nan 8.240 nan 0.000 0.459 1072 A N 4.008 126.927 122.820 0.165 0.000 2.425 1072 A HA 0.687 5.014 4.320 0.013 0.000 0.249 1072 A C -0.214 177.478 177.584 0.179 0.000 1.084 1072 A CA -0.285 51.839 52.037 0.145 0.000 0.781 1072 A CB -0.279 18.780 19.000 0.098 0.000 1.019 1072 A HN 0.829 nan 8.150 nan 0.000 0.490 1073 L N -1.037 120.293 121.223 0.178 0.000 2.720 1073 L HA 1.003 5.351 4.340 0.013 0.000 0.261 1073 L C -0.169 176.812 176.870 0.185 0.000 1.046 1073 L CA -0.033 54.936 54.840 0.215 0.000 0.886 1073 L CB 1.221 43.434 42.059 0.256 0.000 1.493 1073 L HN 1.211 nan 8.230 nan 0.000 0.407 1074 G N -1.270 107.658 108.800 0.214 0.000 2.646 1074 G HA2 0.696 4.664 3.960 0.013 0.000 0.291 1074 G HA3 0.696 4.664 3.960 0.013 0.000 0.291 1074 G C -2.466 172.600 174.900 0.276 0.000 1.445 1074 G CA -0.134 45.052 45.100 0.143 0.000 0.814 1074 G HN 1.439 nan 8.290 nan 0.000 0.495 1075 W N -0.719 120.591 121.300 0.016 0.000 3.025 1075 W HA 0.794 5.460 4.660 0.010 0.000 0.343 1075 W C -1.065 175.492 176.519 0.063 0.000 1.246 1075 W CA -1.235 56.086 57.345 -0.040 0.000 1.178 1075 W CB 1.017 30.346 29.460 -0.219 0.000 1.463 1075 W HN 0.603 nan 8.180 nan 0.000 0.578 1076 T N 1.723 116.394 114.554 0.196 0.000 2.876 1076 T HA 0.621 4.979 4.350 0.013 0.000 0.289 1076 T C -1.388 173.352 174.700 0.067 0.000 1.014 1076 T CA -0.644 61.499 62.100 0.072 0.000 0.986 1076 T CB 1.852 70.719 68.868 -0.002 0.000 1.021 1076 T HN 0.435 nan 8.240 nan 0.000 0.458 1077 V N 2.156 122.013 119.914 -0.095 0.000 2.487 1077 V HA 0.731 4.859 4.120 0.013 0.000 0.298 1077 V C 0.027 175.742 176.094 -0.633 0.000 1.028 1077 V CA -0.990 61.051 62.300 -0.431 0.000 0.860 1077 V CB 1.524 32.810 31.823 -0.896 0.000 0.991 1077 V HN 1.110 nan 8.190 nan 0.000 0.427 1078 A N 3.979 126.552 122.820 -0.411 0.000 2.289 1078 A HA 0.537 4.864 4.320 0.013 0.000 0.298 1078 A C -0.454 176.940 177.584 -0.317 0.000 1.208 1078 A CA -0.412 51.445 52.037 -0.301 0.000 0.845 1078 A CB 0.178 19.129 19.000 -0.083 0.000 1.125 1078 A HN 0.950 nan 8.150 nan 0.000 0.517 1079 W N 2.501 123.751 121.300 -0.083 0.000 1.992 1079 W HA 0.294 4.961 4.660 0.012 0.000 0.449 1079 W C 0.800 177.378 176.519 0.100 0.000 0.617 1079 W CA 0.021 57.228 57.345 -0.231 0.000 2.341 1079 W CB 0.118 29.375 29.460 -0.337 0.000 1.156 1079 W HN 0.590 nan 8.180 nan 0.000 0.538 1080 K N 2.651 123.281 120.400 0.382 0.000 2.376 1080 K HA 0.228 4.556 4.320 0.013 0.000 0.257 1080 K C -0.259 176.542 176.600 0.335 0.000 0.939 1080 K CA -0.476 56.007 56.287 0.327 0.000 0.809 1080 K CB 0.731 33.328 32.500 0.162 0.000 1.121 1080 K HN 0.124 nan 8.250 nan 0.000 0.425 1081 N N 1.598 120.418 118.700 0.201 0.000 3.439 1081 N HA 0.141 4.888 4.740 0.013 0.000 0.343 1081 N C -0.455 175.089 175.510 0.056 0.000 1.597 1081 N CA -0.782 52.273 53.050 0.008 0.000 0.733 1081 N CB 0.087 38.360 38.487 -0.357 0.000 1.973 1081 N HN 0.540 nan 8.380 nan 0.000 0.646 1082 N N -1.719 117.008 118.700 0.045 0.000 2.370 1082 N HA 0.151 4.898 4.740 0.013 0.000 0.198 1082 N C -0.215 175.257 175.510 -0.063 0.000 1.156 1082 N CA 0.193 53.232 53.050 -0.018 0.000 0.839 1082 N CB 0.036 38.477 38.487 -0.077 0.000 0.989 1082 N HN 0.349 nan 8.380 nan 0.000 0.468 1083 Y N -0.101 120.172 120.300 -0.044 0.000 2.607 1083 Y HA 0.351 4.909 4.550 0.013 0.000 0.276 1083 Y C 0.824 176.733 175.900 0.015 0.000 1.117 1083 Y CA -0.066 58.021 58.100 -0.022 0.000 1.273 1083 Y CB 0.704 39.143 38.460 -0.034 0.000 1.282 1083 Y HN -0.166 nan 8.280 nan 0.000 0.514 1084 R N 0.050 120.674 120.500 0.207 0.000 2.664 1084 R HA 0.324 4.672 4.340 0.013 0.000 0.266 1084 R C -2.232 174.169 176.300 0.169 0.000 1.046 1084 R CA -0.637 55.568 56.100 0.175 0.000 0.885 1084 R CB 1.172 31.606 30.300 0.223 0.000 1.254 1084 R HN -0.039 nan 8.270 nan 0.000 0.465 1085 N N 1.419 120.152 118.700 0.055 0.000 2.519 1085 N HA 0.381 5.129 4.740 0.013 0.000 0.286 1085 N C -0.733 174.638 175.510 -0.233 0.000 1.079 1085 N CA -0.063 52.949 53.050 -0.064 0.000 0.878 1085 N CB 2.163 40.543 38.487 -0.178 0.000 1.375 1085 N HN 0.663 nan 8.380 nan 0.000 0.514 1086 A N 2.135 124.897 122.820 -0.097 0.000 2.218 1086 A HA 0.125 4.453 4.320 0.013 0.000 0.209 1086 A C -0.027 177.524 177.584 -0.056 0.000 1.168 1086 A CA 0.266 52.247 52.037 -0.094 0.000 0.804 1086 A CB -0.504 18.465 19.000 -0.052 0.000 0.834 1086 A HN 0.809 nan 8.150 nan 0.000 0.482 1087 H N 0.342 119.469 119.070 0.095 0.000 2.750 1087 H HA -0.138 4.426 4.556 0.013 0.000 0.327 1087 H C 0.085 175.449 175.328 0.060 0.000 1.199 1087 H CA 0.829 56.917 56.048 0.066 0.000 1.149 1087 H CB -2.127 27.657 29.762 0.037 0.000 1.543 1087 H HN 0.842 nan 8.280 nan 0.000 0.427 1088 S N -1.640 114.170 115.700 0.182 0.000 2.615 1088 S HA 0.918 5.396 4.470 0.013 0.000 0.269 1088 S C -0.850 173.898 174.600 0.247 0.000 1.161 1088 S CA -0.461 57.844 58.200 0.176 0.000 0.817 1088 S CB 3.027 66.300 63.200 0.122 0.000 1.131 1088 S HN 1.061 nan 8.310 nan 0.000 0.467 1089 A N 0.698 123.630 122.820 0.186 0.000 2.547 1089 A HA 0.811 5.139 4.320 0.013 0.000 0.297 1089 A C -0.661 176.931 177.584 0.013 0.000 1.056 1089 A CA -0.697 51.359 52.037 0.032 0.000 0.688 1089 A CB 1.620 20.592 19.000 -0.047 0.000 1.282 1089 A HN 0.884 nan 8.150 nan 0.000 0.400 1090 T N 2.070 116.559 114.554 -0.108 0.000 2.823 1090 T HA 0.708 5.066 4.350 0.013 0.000 0.279 1090 T C 0.051 174.495 174.700 -0.427 0.000 0.998 1090 T CA -0.083 61.809 62.100 -0.347 0.000 0.994 1090 T CB 1.406 69.852 68.868 -0.703 0.000 0.960 1090 T HN 1.042 nan 8.240 nan 0.000 0.448 1091 T N 0.216 114.528 114.554 -0.403 0.000 2.829 1091 T HA 0.599 4.957 4.350 0.013 0.000 0.280 1091 T C -0.929 173.519 174.700 -0.420 0.000 0.999 1091 T CA -0.884 61.034 62.100 -0.304 0.000 0.983 1091 T CB 1.087 69.861 68.868 -0.157 0.000 0.968 1091 T HN 0.560 nan 8.240 nan 0.000 0.446 1092 W N 1.807 122.729 121.300 -0.629 0.000 2.478 1092 W HA 0.568 5.235 4.660 0.012 0.000 0.318 1092 W C 0.073 176.273 176.519 -0.533 0.000 1.062 1092 W CA -0.883 56.068 57.345 -0.658 0.000 1.210 1092 W CB 2.170 30.787 29.460 -1.406 0.000 1.325 1092 W HN 0.692 nan 8.180 nan 0.000 0.496 1093 S N 1.939 117.607 115.700 -0.054 0.000 2.519 1093 S HA 0.872 5.350 4.470 0.013 0.000 0.309 1093 S C -0.082 174.552 174.600 0.057 0.000 1.100 1093 S CA -0.029 58.165 58.200 -0.010 0.000 1.059 1093 S CB 1.328 64.521 63.200 -0.012 0.000 1.008 1093 S HN 0.753 nan 8.310 nan 0.000 0.478 1094 G N 2.739 111.595 108.800 0.094 0.000 2.450 1094 G HA2 0.531 4.499 3.960 0.013 0.000 0.273 1094 G HA3 0.531 4.499 3.960 0.013 0.000 0.273 1094 G C -2.153 172.837 174.900 0.151 0.000 1.221 1094 G CA -0.672 44.509 45.100 0.135 0.000 0.900 1094 G HN 0.863 nan 8.290 nan 0.000 0.483 1095 Q N -1.204 118.698 119.800 0.169 0.000 2.340 1095 Q HA 0.578 4.926 4.340 0.013 0.000 0.276 1095 Q C -1.951 174.166 176.000 0.195 0.000 1.048 1095 Q CA -1.038 54.868 55.803 0.173 0.000 0.832 1095 Q CB 2.634 31.449 28.738 0.128 0.000 1.373 1095 Q HN 0.729 nan 8.270 nan 0.000 0.409 1096 Y N 1.876 122.225 120.300 0.081 0.000 2.336 1096 Y HA 0.485 5.046 4.550 0.018 0.000 0.335 1096 Y C -1.276 174.683 175.900 0.098 0.000 1.046 1096 Y CA -0.474 57.665 58.100 0.065 0.000 1.198 1096 Y CB 1.231 39.711 38.460 0.033 0.000 1.182 1096 Y HN 0.498 nan 8.280 nan 0.000 0.502 1097 V N 7.967 127.596 119.914 -0.474 0.000 2.313 1097 V HA 0.454 4.581 4.120 0.013 0.000 0.278 1097 V C 0.735 176.425 176.094 -0.673 0.000 1.017 1097 V CA -0.342 61.720 62.300 -0.397 0.000 0.823 1097 V CB 0.561 32.303 31.823 -0.135 0.000 1.010 1097 V HN 1.071 nan 8.190 nan 0.000 0.443 1098 G N 2.823 111.220 108.800 -0.670 0.000 2.553 1098 G HA2 0.667 4.634 3.960 0.013 0.000 0.278 1098 G HA3 0.667 4.634 3.960 0.013 0.000 0.278 1098 G C 0.375 175.208 174.900 -0.111 0.000 1.349 1098 G CA 0.378 45.249 45.100 -0.382 0.000 1.037 1098 G HN 1.530 nan 8.290 nan 0.000 0.508 1099 G N -2.255 106.546 108.800 0.001 0.000 2.549 1099 G HA2 0.356 4.323 3.960 0.013 0.000 0.404 1099 G HA3 0.356 4.323 3.960 0.013 0.000 0.404 1099 G C 0.938 175.846 174.900 0.013 0.000 1.292 1099 G CA 0.525 45.632 45.100 0.011 0.000 0.935 1099 G HN 1.706 nan 8.290 nan 0.000 0.512 1100 A N -0.727 122.097 122.820 0.006 0.000 2.066 1100 A HA 0.330 4.657 4.320 0.013 0.000 0.218 1100 A C 1.240 178.819 177.584 -0.008 0.000 1.157 1100 A CA 2.097 54.134 52.037 -0.000 0.000 0.670 1100 A CB -0.161 18.839 19.000 -0.000 0.000 0.804 1100 A HN 0.621 nan 8.150 nan 0.000 0.453 1101 E N 0.477 120.675 120.200 -0.004 0.000 3.170 1101 E HA 0.464 4.822 4.350 0.013 0.000 0.212 1101 E C -0.342 176.264 176.600 0.011 0.000 1.143 1101 E CA -0.498 55.902 56.400 -0.000 0.000 1.139 1101 E CB 0.727 30.432 29.700 0.008 0.000 1.346 1101 E HN 0.490 nan 8.360 nan 0.000 0.432 1102 A N 2.358 125.188 122.820 0.016 0.000 2.498 1102 A HA 0.250 4.578 4.320 0.013 0.000 0.239 1102 A C 0.206 177.924 177.584 0.224 0.000 1.068 1102 A CA 0.145 52.226 52.037 0.072 0.000 0.766 1102 A CB 0.408 19.517 19.000 0.183 0.000 1.003 1102 A HN 0.310 nan 8.150 nan 0.000 0.497 1103 R N 0.833 121.465 120.500 0.219 0.000 2.771 1103 R HA 0.584 4.932 4.340 0.013 0.000 0.274 1103 R C -1.453 174.993 176.300 0.242 0.000 0.987 1103 R CA -0.574 55.714 56.100 0.313 0.000 0.908 1103 R CB 1.693 32.080 30.300 0.145 0.000 1.213 1103 R HN 0.689 nan 8.270 nan 0.000 0.468 1104 I N 2.486 123.197 120.570 0.235 0.000 2.382 1104 I HA 0.278 4.455 4.170 0.013 0.000 0.286 1104 I C -0.461 175.864 176.117 0.347 0.000 1.002 1104 I CA -0.682 60.722 61.300 0.173 0.000 1.135 1104 I CB 1.520 39.469 38.000 -0.085 0.000 1.288 1104 I HN 0.177 nan 8.210 nan 0.000 0.448 1105 N N 5.121 123.979 118.700 0.262 0.000 2.425 1105 N HA 0.459 5.206 4.740 0.013 0.000 0.268 1105 N C -0.410 175.265 175.510 0.274 0.000 0.991 1105 N CA -0.284 52.916 53.050 0.249 0.000 0.931 1105 N CB 2.128 40.706 38.487 0.151 0.000 1.130 1105 N HN 0.632 nan 8.380 nan 0.000 0.493 1106 T N -1.034 113.726 114.554 0.343 0.000 2.906 1106 T HA 0.528 4.886 4.350 0.013 0.000 0.295 1106 T C -0.543 174.316 174.700 0.265 0.000 1.075 1106 T CA -0.843 61.462 62.100 0.341 0.000 1.005 1106 T CB 2.116 71.320 68.868 0.559 0.000 1.136 1106 T HN 0.291 nan 8.240 nan 0.000 0.498 1107 Q N 0.809 120.700 119.800 0.151 0.000 2.348 1107 Q HA 0.629 4.977 4.340 0.013 0.000 0.271 1107 Q C -1.091 174.904 176.000 -0.008 0.000 1.067 1107 Q CA -1.032 54.771 55.803 -0.000 0.000 0.839 1107 Q CB 2.461 31.158 28.738 -0.069 0.000 1.354 1107 Q HN 0.845 nan 8.270 nan 0.000 0.447 1108 W N 1.267 122.465 121.300 -0.170 0.000 3.031 1108 W HA 0.726 5.393 4.660 0.012 0.000 0.337 1108 W C -2.122 174.205 176.519 -0.319 0.000 1.187 1108 W CA -1.024 56.074 57.345 -0.413 0.000 1.166 1108 W CB 0.742 29.669 29.460 -0.889 0.000 1.437 1108 W HN 0.429 nan 8.180 nan 0.000 0.551 1109 L N 3.593 124.852 121.223 0.060 0.000 2.376 1109 L HA 0.387 4.735 4.340 0.013 0.000 0.275 1109 L C -0.911 175.992 176.870 0.054 0.000 0.987 1109 L CA -0.973 53.900 54.840 0.054 0.000 0.828 1109 L CB 1.889 43.922 42.059 -0.043 0.000 1.249 1109 L HN 0.306 nan 8.230 nan 0.000 0.409 1110 L N 3.334 124.643 121.223 0.144 0.000 2.295 1110 L HA 0.538 4.886 4.340 0.013 0.000 0.281 1110 L C -0.383 176.493 176.870 0.010 0.000 1.018 1110 L CA 0.296 55.146 54.840 0.017 0.000 0.841 1110 L CB 1.444 43.479 42.059 -0.041 0.000 1.218 1110 L HN 0.443 nan 8.230 nan 0.000 0.424 1111 T N 3.171 117.722 114.554 -0.005 0.000 2.767 1111 T HA 0.496 4.854 4.350 0.013 0.000 0.284 1111 T C 0.064 174.766 174.700 0.004 0.000 0.973 1111 T CA -0.320 61.775 62.100 -0.010 0.000 0.996 1111 T CB 0.938 69.798 68.868 -0.013 0.000 0.927 1111 T HN 0.657 nan 8.240 nan 0.000 0.456 1112 S N 1.860 117.551 115.700 -0.015 0.000 2.541 1112 S HA 0.588 5.065 4.470 0.013 0.000 0.283 1112 S C 0.888 175.486 174.600 -0.003 0.000 1.196 1112 S CA -0.896 57.304 58.200 -0.001 0.000 1.062 1112 S CB 1.225 64.407 63.200 -0.029 0.000 1.009 1112 S HN 0.900 nan 8.310 nan 0.000 0.502 1113 G N 2.086 110.902 108.800 0.027 0.000 2.340 1113 G HA2 0.427 4.395 3.960 0.013 0.000 0.245 1113 G HA3 0.427 4.395 3.960 0.013 0.000 0.245 1113 G C 0.139 175.024 174.900 -0.025 0.000 1.294 1113 G CA -0.187 44.914 45.100 0.001 0.000 0.896 1113 G HN 0.706 nan 8.290 nan 0.000 0.522 1114 T N -1.034 113.496 114.554 -0.041 0.000 2.901 1114 T HA 0.714 5.071 4.350 0.013 0.000 0.293 1114 T C 0.547 175.223 174.700 -0.039 0.000 1.084 1114 T CA -0.116 61.953 62.100 -0.053 0.000 1.008 1114 T CB 1.474 70.292 68.868 -0.083 0.000 1.170 1114 T HN 0.848 nan 8.240 nan 0.000 0.509 1115 T N -0.545 113.989 114.554 -0.034 0.000 2.748 1115 T HA 0.264 4.622 4.350 0.013 0.000 0.304 1115 T C 1.130 175.829 174.700 -0.001 0.000 1.041 1115 T CA -0.342 61.749 62.100 -0.015 0.000 1.033 1115 T CB 0.258 69.123 68.868 -0.005 0.000 0.995 1115 T HN 0.726 nan 8.240 nan 0.000 0.536 1116 E N 0.806 121.013 120.200 0.013 0.000 2.110 1116 E HA -0.116 4.241 4.350 0.013 0.000 0.193 1116 E C 2.462 179.099 176.600 0.062 0.000 0.988 1116 E CA 1.117 57.534 56.400 0.029 0.000 0.804 1116 E CB -0.429 29.286 29.700 0.026 0.000 0.745 1116 E HN 0.821 nan 8.360 nan 0.000 0.458 1117 A N 1.572 124.432 122.820 0.066 0.000 2.019 1117 A HA -0.139 4.188 4.320 0.013 0.000 0.219 1117 A C 1.653 179.349 177.584 0.188 0.000 1.164 1117 A CA 1.159 53.265 52.037 0.115 0.000 0.644 1117 A CB -0.107 18.947 19.000 0.090 0.000 0.805 1117 A HN 0.097 nan 8.150 nan 0.000 0.449 1118 N N -0.657 118.091 118.700 0.079 0.000 2.236 1118 N HA 0.240 4.988 4.740 0.013 0.000 0.196 1118 N C 1.402 176.789 175.510 -0.206 0.000 1.114 1118 N CA 0.752 53.765 53.050 -0.062 0.000 0.859 1118 N CB 0.137 38.558 38.487 -0.109 0.000 0.982 1118 N HN 0.406 nan 8.380 nan 0.000 0.493 1119 A N 1.221 124.025 122.820 -0.027 0.000 2.019 1119 A HA -0.130 4.198 4.320 0.013 0.000 0.219 1119 A C 1.897 179.455 177.584 -0.043 0.000 1.164 1119 A CA 0.884 52.899 52.037 -0.036 0.000 0.644 1119 A CB -0.935 18.083 19.000 0.029 0.000 0.805 1119 A HN 0.633 nan 8.150 nan 0.000 0.449 1120 W N 1.291 122.588 121.300 -0.005 0.000 2.421 1120 W HA -0.134 4.534 4.660 0.013 0.000 0.270 1120 W C 0.880 177.395 176.519 -0.007 0.000 1.233 1120 W CA 1.255 58.596 57.345 -0.007 0.000 1.226 1120 W CB -0.503 28.953 29.460 -0.007 0.000 1.121 1120 W HN 0.515 nan 8.180 nan 0.000 0.579 1121 K N 1.366 121.190 120.400 -0.961 0.000 2.498 1121 K HA 0.232 4.560 4.320 0.013 0.000 0.207 1121 K C 1.389 177.727 176.600 -0.436 0.000 1.033 1121 K CA 0.628 56.372 56.287 -0.905 0.000 1.138 1121 K CB -0.087 31.497 32.500 -1.526 0.000 0.860 1121 K HN -0.021 nan 8.250 nan 0.000 0.490 1122 S N -0.226 115.313 115.700 -0.269 0.000 2.461 1122 S HA -0.015 4.462 4.470 0.013 0.000 0.228 1122 S C 0.481 175.022 174.600 -0.100 0.000 1.005 1122 S CA 0.113 58.218 58.200 -0.157 0.000 0.942 1122 S CB -0.171 62.970 63.200 -0.098 0.000 0.776 1122 S HN 0.215 nan 8.310 nan 0.000 0.514 1123 T N 2.366 116.870 114.554 -0.083 0.000 2.840 1123 T HA 0.587 4.945 4.350 0.013 0.000 0.287 1123 T C -0.682 174.002 174.700 -0.026 0.000 0.991 1123 T CA -0.611 61.466 62.100 -0.039 0.000 0.964 1123 T CB 1.550 70.401 68.868 -0.028 0.000 0.954 1123 T HN 0.172 nan 8.240 nan 0.000 0.438 1124 L N 2.781 124.015 121.223 0.019 0.000 2.357 1124 L HA 0.791 5.139 4.340 0.013 0.000 0.273 1124 L C -0.090 176.786 176.870 0.010 0.000 1.080 1124 L CA -0.954 53.917 54.840 0.052 0.000 0.803 1124 L CB 1.494 43.655 42.059 0.169 0.000 1.174 1124 L HN 0.341 nan 8.230 nan 0.000 0.443 1125 V N 1.489 121.273 119.914 -0.218 0.000 2.823 1125 V HA 0.985 5.113 4.120 0.013 0.000 0.312 1125 V C -0.156 175.306 176.094 -1.052 0.000 1.072 1125 V CA 0.151 62.127 62.300 -0.539 0.000 0.937 1125 V CB 1.794 33.429 31.823 -0.313 0.000 1.013 1125 V HN 0.866 nan 8.190 nan 0.000 0.430 1126 G N 3.809 111.510 108.800 -1.832 0.000 2.634 1126 G HA2 0.668 4.635 3.960 0.013 0.000 0.309 1126 G HA3 0.668 4.635 3.960 0.013 0.000 0.309 1126 G C -1.644 172.483 174.900 -1.289 0.000 1.299 1126 G CA -0.226 43.893 45.100 -1.636 0.000 0.798 1126 G HN 1.502 nan 8.290 nan 0.000 0.490 1127 H N -1.334 117.377 119.070 -0.598 0.000 2.865 1127 H HA 0.763 5.327 4.556 0.013 0.000 0.362 1127 H C -1.954 173.505 175.328 0.218 0.000 1.114 1127 H CA -0.973 54.980 56.048 -0.159 0.000 1.208 1127 H CB 2.489 32.189 29.762 -0.102 0.000 1.727 1127 H HN 0.286 nan 8.280 nan 0.000 0.534 1128 D N 2.093 122.758 120.400 0.442 0.000 2.619 1128 D HA 0.374 5.022 4.640 0.013 0.000 0.241 1128 D C -0.576 175.826 176.300 0.171 0.000 1.087 1128 D CA -0.535 53.639 54.000 0.291 0.000 0.851 1128 D CB 2.378 43.399 40.800 0.368 0.000 1.474 1128 D HN 0.632 nan 8.370 nan 0.000 0.478 1129 T N 1.609 116.145 114.554 -0.029 0.000 2.792 1129 T HA 0.493 4.850 4.350 0.013 0.000 0.280 1129 T C -0.450 174.136 174.700 -0.190 0.000 0.990 1129 T CA -0.452 61.659 62.100 0.019 0.000 0.960 1129 T CB 0.306 69.205 68.868 0.051 0.000 0.939 1129 T HN 0.061 nan 8.240 nan 0.000 0.439 1130 F N 1.592 121.640 119.950 0.163 0.000 2.443 1130 F HA 0.502 5.035 4.527 0.010 0.000 0.335 1130 F C 0.999 176.912 175.800 0.188 0.000 1.104 1130 F CA -0.758 57.326 58.000 0.141 0.000 1.013 1130 F CB 1.725 40.855 39.000 0.215 0.000 1.136 1130 F HN 0.338 nan 8.300 nan 0.000 0.470 1131 T N 2.991 117.585 114.554 0.065 0.000 2.797 1131 T HA 0.262 4.620 4.350 0.013 0.000 0.279 1131 T C -0.426 174.266 174.700 -0.013 0.000 0.991 1131 T CA -0.904 61.180 62.100 -0.027 0.000 0.979 1131 T CB 1.296 69.886 68.868 -0.463 0.000 0.943 1131 T HN 0.423 nan 8.240 nan 0.000 0.444 1132 K N 2.518 122.708 120.400 -0.351 0.000 2.218 1132 K HA 0.468 4.796 4.320 0.013 0.000 0.276 1132 K C -0.136 176.220 176.600 -0.406 0.000 1.022 1132 K CA -0.665 55.038 56.287 -0.973 0.000 0.946 1132 K CB 0.569 32.215 32.500 -1.423 0.000 1.000 1132 K HN 0.490 nan 8.250 nan 0.000 0.468 1133 V N 2.287 121.971 119.914 -0.383 0.000 2.407 1133 V HA 0.412 4.540 4.120 0.013 0.000 0.278 1133 V C -0.155 175.799 176.094 -0.234 0.000 1.037 1133 V CA -0.636 61.549 62.300 -0.191 0.000 0.900 1133 V CB 0.547 32.301 31.823 -0.115 0.000 0.983 1133 V HN 1.056 nan 8.190 nan 0.000 0.459 1134 K N 0.000 120.305 120.400 -0.159 0.000 2.780 1134 K HA 0.000 4.328 4.320 0.013 0.000 0.191 1134 K CA 0.000 56.203 56.287 -0.141 0.000 0.838 1134 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 1134 K HN 0.000 nan 8.250 nan 0.000 0.543