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 3i3j_1_E DATA FIRST_RESID 1047 DATA SEQUENCE KIFKPEELRQ ALMPTLEALY RQDPESLPFR QPVDPQLLGI PDYFDIVKSP DATA SEQUENCE MDLSTIKRKL DTGQYQEPWQ YVDDIWLMFN NAWLYNRKTS RVYKYCSKLS DATA SEQUENCE EVFEQEIDPV MQSLG 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 1047 K HA 0.000 nan 4.320 nan 0.000 0.191 1047 K C 0.000 176.433 176.600 -0.278 0.000 0.988 1047 K CA 0.000 56.180 56.287 -0.178 0.000 0.838 1047 K CB 0.000 32.348 32.500 -0.254 0.000 1.064 1048 I N 3.015 123.396 120.570 -0.314 0.000 2.359 1048 I HA 0.726 4.896 4.170 -0.000 0.000 0.294 1048 I C -1.062 174.846 176.117 -0.350 0.000 0.987 1048 I CA -0.568 60.608 61.300 -0.206 0.000 1.225 1048 I CB 0.439 38.394 38.000 -0.074 0.000 1.366 1048 I HN 0.528 nan 8.210 nan 0.000 0.466 1049 F N 4.754 124.720 119.950 0.026 0.000 2.402 1049 F HA 0.609 5.136 4.527 -0.000 0.000 0.355 1049 F C 0.931 176.736 175.800 0.007 0.000 1.123 1049 F CA -0.967 57.043 58.000 0.016 0.000 1.021 1049 F CB 1.242 40.250 39.000 0.014 0.000 1.160 1049 F HN 0.771 nan 8.300 nan 0.000 0.451 1050 K N 4.202 124.690 120.400 0.146 0.000 2.447 1050 K HA 0.188 4.508 4.320 -0.000 0.000 0.281 1050 K C -2.222 174.434 176.600 0.093 0.000 1.031 1050 K CA -1.305 55.035 56.287 0.089 0.000 1.019 1050 K CB -0.590 31.941 32.500 0.051 0.000 0.918 1050 K HN 0.410 nan 8.250 nan 0.000 0.476 1051 P HA -0.221 nan 4.420 nan 0.000 0.217 1051 P C 0.973 178.285 177.300 0.020 0.000 1.148 1051 P CA 1.278 64.401 63.100 0.038 0.000 0.828 1051 P CB 0.435 32.146 31.700 0.019 0.000 0.783 1052 E N -0.354 119.857 120.200 0.018 0.000 2.158 1052 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 1052 E C 1.949 178.554 176.600 0.009 0.000 0.982 1052 E CA 0.978 57.382 56.400 0.005 0.000 0.823 1052 E CB -0.532 29.171 29.700 0.004 0.000 0.766 1052 E HN 0.159 nan 8.360 nan 0.000 0.468 1053 E N -0.300 119.920 120.200 0.032 0.000 2.106 1053 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 1053 E C 1.936 178.553 176.600 0.029 0.000 0.984 1053 E CA 0.902 57.329 56.400 0.045 0.000 0.806 1053 E CB -0.068 29.685 29.700 0.088 0.000 0.750 1053 E HN 0.264 nan 8.360 nan 0.000 0.458 1054 L N 0.114 121.349 121.223 0.020 0.000 1.988 1054 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 1054 L C 2.750 179.558 176.870 -0.103 0.000 1.071 1054 L CA 1.407 56.209 54.840 -0.064 0.000 0.744 1054 L CB -0.343 41.668 42.059 -0.079 0.000 0.893 1054 L HN 0.141 nan 8.230 nan 0.000 0.433 1055 R N -0.266 120.192 120.500 -0.070 0.000 2.096 1055 R HA -0.272 4.068 4.340 -0.000 0.000 0.240 1055 R C 2.309 178.559 176.300 -0.083 0.000 1.139 1055 R CA 2.068 58.119 56.100 -0.081 0.000 0.952 1055 R CB -0.203 30.069 30.300 -0.046 0.000 0.854 1055 R HN 0.401 nan 8.270 nan 0.000 0.436 1056 Q N -0.957 118.811 119.800 -0.054 0.000 2.119 1056 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 1056 Q C 1.880 177.848 176.000 -0.053 0.000 0.972 1056 Q CA 1.591 57.368 55.803 -0.043 0.000 0.847 1056 Q CB 0.020 28.745 28.738 -0.021 0.000 0.903 1056 Q HN 0.492 nan 8.270 nan 0.000 0.433 1057 A N -0.066 122.715 122.820 -0.065 0.000 1.898 1057 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 1057 A C 1.855 179.374 177.584 -0.110 0.000 1.183 1057 A CA 0.720 52.716 52.037 -0.068 0.000 0.622 1057 A CB -0.278 18.689 19.000 -0.055 0.000 0.824 1057 A HN 0.344 nan 8.150 nan 0.000 0.444 1058 L N -1.782 119.325 121.223 -0.194 0.000 2.249 1058 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 1058 L C 2.596 179.323 176.870 -0.238 0.000 1.090 1058 L CA 0.922 55.566 54.840 -0.326 0.000 0.802 1058 L CB -0.396 41.240 42.059 -0.705 0.000 0.947 1058 L HN 0.390 nan 8.230 nan 0.000 0.453 1059 M N 1.097 120.598 119.600 -0.166 0.000 2.106 1059 M HA -0.108 4.372 4.480 -0.000 0.000 0.259 1059 M C -0.755 175.532 176.300 -0.021 0.000 1.068 1059 M CA 2.199 57.449 55.300 -0.084 0.000 1.100 1059 M CB -1.179 31.381 32.600 -0.067 0.000 1.351 1059 M HN -0.077 nan 8.290 nan 0.000 0.404 1060 P HA -0.124 nan 4.420 nan 0.000 0.216 1060 P C 1.503 178.831 177.300 0.045 0.000 1.150 1060 P CA 2.283 65.387 63.100 0.007 0.000 0.837 1060 P CB -0.678 31.019 31.700 -0.005 0.000 0.786 1061 T N -2.774 111.818 114.554 0.063 0.000 2.867 1061 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 1061 T C 1.723 176.571 174.700 0.246 0.000 1.057 1061 T CA 0.785 62.970 62.100 0.142 0.000 1.136 1061 T CB -1.110 67.852 68.868 0.158 0.000 0.874 1061 T HN -0.069 nan 8.240 nan 0.000 0.466 1062 L N 1.133 122.498 121.223 0.236 0.000 2.109 1062 L HA 0.202 4.542 4.340 -0.000 0.000 0.207 1062 L C 2.475 179.455 176.870 0.183 0.000 1.086 1062 L CA 1.601 56.588 54.840 0.245 0.000 0.760 1062 L CB -0.660 41.537 42.059 0.231 0.000 0.910 1062 L HN 0.289 nan 8.230 nan 0.000 0.437 1063 E N -0.405 119.865 120.200 0.118 0.000 2.110 1063 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 1063 E C 2.190 178.869 176.600 0.131 0.000 0.988 1063 E CA 1.078 57.538 56.400 0.100 0.000 0.804 1063 E CB -0.279 29.444 29.700 0.039 0.000 0.745 1063 E HN 0.635 nan 8.360 nan 0.000 0.458 1064 A N 1.193 124.080 122.820 0.112 0.000 1.940 1064 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 1064 A C 2.168 179.814 177.584 0.102 0.000 1.176 1064 A CA 1.094 53.188 52.037 0.095 0.000 0.631 1064 A CB -0.570 18.479 19.000 0.083 0.000 0.814 1064 A HN 0.136 nan 8.150 nan 0.000 0.446 1065 L N -2.705 118.597 121.223 0.132 0.000 2.056 1065 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 1065 L C 2.579 179.491 176.870 0.070 0.000 1.078 1065 L CA 1.596 56.487 54.840 0.085 0.000 0.749 1065 L CB -0.672 41.430 42.059 0.070 0.000 0.901 1065 L HN 0.514 nan 8.230 nan 0.000 0.433 1066 Y N 0.931 121.245 120.300 0.022 0.000 2.224 1066 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 1066 Y C 2.544 178.452 175.900 0.013 0.000 1.146 1066 Y CA 1.429 59.542 58.100 0.021 0.000 1.182 1066 Y CB 0.038 38.513 38.460 0.025 0.000 0.983 1066 Y HN 0.003 nan 8.280 nan 0.000 0.524 1067 R N -0.098 120.510 120.500 0.181 0.000 2.313 1067 R HA -0.016 4.324 4.340 -0.000 0.000 0.199 1067 R C 0.090 176.408 176.300 0.029 0.000 0.958 1067 R CA 0.019 56.181 56.100 0.104 0.000 1.047 1067 R CB 0.019 30.373 30.300 0.090 0.000 0.955 1067 R HN 0.166 nan 8.270 nan 0.000 0.481 1068 Q N 1.697 121.495 119.800 -0.003 0.000 2.300 1068 Q HA 0.014 4.354 4.340 -0.000 0.000 0.262 1068 Q C -1.064 174.880 176.000 -0.093 0.000 1.109 1068 Q CA 0.592 56.364 55.803 -0.051 0.000 0.905 1068 Q CB 0.988 29.684 28.738 -0.070 0.000 1.280 1068 Q HN 0.100 nan 8.270 nan 0.000 0.426 1069 D N 3.337 123.686 120.400 -0.086 0.000 2.391 1069 D HA 0.340 4.980 4.640 -0.000 0.000 0.245 1069 D C -1.761 174.458 176.300 -0.134 0.000 1.069 1069 D CA -1.722 52.216 54.000 -0.103 0.000 0.831 1069 D CB 1.396 42.166 40.800 -0.049 0.000 1.204 1069 D HN 0.173 nan 8.370 nan 0.000 0.503 1070 P HA 0.139 nan 4.420 nan 0.000 0.255 1070 P C 0.515 177.524 177.300 -0.484 0.000 1.248 1070 P CA 0.157 63.109 63.100 -0.246 0.000 0.807 1070 P CB 0.536 32.142 31.700 -0.156 0.000 1.150 1071 E N 0.797 120.609 120.200 -0.646 0.000 2.097 1071 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 1071 E C 2.046 178.576 176.600 -0.118 0.000 1.000 1071 E CA 2.039 57.995 56.400 -0.739 0.000 0.804 1071 E CB -0.713 28.745 29.700 -0.404 0.000 0.740 1071 E HN 0.378 nan 8.360 nan 0.000 0.454 1072 S N 0.015 115.668 115.700 -0.077 0.000 2.522 1072 S HA -0.003 4.467 4.470 -0.000 0.000 0.227 1072 S C 1.872 176.511 174.600 0.065 0.000 0.986 1072 S CA 0.141 58.369 58.200 0.046 0.000 0.929 1072 S CB -0.325 62.787 63.200 -0.147 0.000 0.769 1072 S HN 0.162 nan 8.310 nan 0.000 0.529 1073 L N 1.440 122.657 121.223 -0.010 0.000 1.997 1073 L HA -0.080 4.260 4.340 -0.000 0.000 0.216 1073 L C -0.672 176.156 176.870 -0.071 0.000 1.074 1073 L CA 1.636 56.452 54.840 -0.041 0.000 0.763 1073 L CB -1.827 40.233 42.059 0.001 0.000 0.890 1073 L HN 0.300 nan 8.230 nan 0.000 0.434 1074 P HA -0.117 nan 4.420 nan 0.000 0.234 1074 P C 0.682 177.635 177.300 -0.578 0.000 1.167 1074 P CA 1.274 64.130 63.100 -0.407 0.000 0.763 1074 P CB -0.017 31.322 31.700 -0.603 0.000 0.835 1075 F N -1.928 117.969 119.950 -0.089 0.000 2.654 1075 F HA 0.322 4.849 4.527 0.000 0.000 0.303 1075 F C 1.871 177.590 175.800 -0.135 0.000 1.099 1075 F CA -0.210 57.726 58.000 -0.107 0.000 1.270 1075 F CB 0.023 38.960 39.000 -0.106 0.000 1.024 1075 F HN -0.251 nan 8.300 nan 0.000 0.548 1076 R N 0.406 120.879 120.500 -0.045 0.000 2.246 1076 R HA 0.089 4.429 4.340 -0.000 0.000 0.199 1076 R C 0.481 176.806 176.300 0.042 0.000 0.984 1076 R CA 0.470 56.523 56.100 -0.077 0.000 1.015 1076 R CB 0.190 30.370 30.300 -0.199 0.000 0.930 1076 R HN 0.225 nan 8.270 nan 0.000 0.475 1077 Q N 0.368 120.167 119.800 -0.001 0.000 2.421 1077 Q HA 0.448 4.788 4.340 -0.000 0.000 0.280 1077 Q C -3.043 172.944 176.000 -0.022 0.000 1.085 1077 Q CA -3.009 52.796 55.803 0.004 0.000 0.807 1077 Q CB 1.447 30.177 28.738 -0.014 0.000 1.405 1077 Q HN -0.255 nan 8.270 nan 0.000 0.419 1078 P HA 0.040 nan 4.420 nan 0.000 0.267 1078 P C -0.369 176.885 177.300 -0.077 0.000 1.200 1078 P CA -0.217 62.879 63.100 -0.007 0.000 0.772 1078 P CB 0.452 32.170 31.700 0.031 0.000 0.855 1079 V N 2.962 122.786 119.914 -0.149 0.000 2.572 1079 V HA 0.058 4.178 4.120 -0.000 0.000 0.291 1079 V C 0.602 176.524 176.094 -0.288 0.000 1.039 1079 V CA 0.643 62.726 62.300 -0.362 0.000 1.055 1079 V CB 0.502 31.823 31.823 -0.837 0.000 0.969 1079 V HN 0.527 nan 8.190 nan 0.000 0.482 1080 D N 6.498 126.736 120.400 -0.271 0.000 2.462 1080 D HA 0.372 5.012 4.640 -0.000 0.000 0.249 1080 D C -1.802 174.357 176.300 -0.235 0.000 1.117 1080 D CA -2.136 51.762 54.000 -0.170 0.000 0.900 1080 D CB 2.032 42.779 40.800 -0.087 0.000 1.039 1080 D HN 0.183 nan 8.370 nan 0.000 0.516 1081 P HA -0.146 nan 4.420 nan 0.000 0.218 1081 P C 1.458 178.677 177.300 -0.135 0.000 1.148 1081 P CA 1.590 64.509 63.100 -0.302 0.000 0.822 1081 P CB 0.332 31.792 31.700 -0.401 0.000 0.784 1082 Q N 0.268 120.025 119.800 -0.071 0.000 1.975 1082 Q HA -0.183 4.157 4.340 -0.000 0.000 0.205 1082 Q C 2.254 178.229 176.000 -0.042 0.000 0.990 1082 Q CA 1.842 57.627 55.803 -0.029 0.000 0.845 1082 Q CB -1.804 26.935 28.738 0.002 0.000 0.913 1082 Q HN 0.223 nan 8.270 nan 0.000 0.420 1083 L N -0.257 120.934 121.223 -0.052 0.000 2.012 1083 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 1083 L C 2.732 179.564 176.870 -0.064 0.000 1.073 1083 L CA 1.288 56.097 54.840 -0.052 0.000 0.748 1083 L CB -0.261 41.765 42.059 -0.055 0.000 0.891 1083 L HN 0.416 nan 8.230 nan 0.000 0.431 1084 L N -0.442 120.724 121.223 -0.096 0.000 2.465 1084 L HA 0.017 4.357 4.340 -0.000 0.000 0.224 1084 L C 1.241 178.069 176.870 -0.070 0.000 1.145 1084 L CA 0.525 55.306 54.840 -0.099 0.000 0.834 1084 L CB -0.700 41.265 42.059 -0.157 0.000 0.944 1084 L HN 0.518 nan 8.230 nan 0.000 0.451 1085 G N 1.977 110.741 108.800 -0.060 0.000 2.298 1085 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.287 1085 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.287 1085 G C 0.273 175.161 174.900 -0.020 0.000 1.075 1085 G CA 0.448 45.529 45.100 -0.033 0.000 0.960 1085 G HN 0.567 nan 8.290 nan 0.000 0.502 1086 I N -3.513 117.032 120.570 -0.041 0.000 2.862 1086 I HA 0.384 4.554 4.170 -0.000 0.000 0.285 1086 I C -1.533 174.576 176.117 -0.014 0.000 1.339 1086 I CA -2.642 58.663 61.300 0.009 0.000 1.002 1086 I CB 1.403 39.426 38.000 0.038 0.000 1.618 1086 I HN -0.115 nan 8.210 nan 0.000 0.593 1087 P HA -0.192 nan 4.420 nan 0.000 0.217 1087 P C 1.027 178.351 177.300 0.039 0.000 1.148 1087 P CA 1.481 64.590 63.100 0.015 0.000 0.828 1087 P CB 0.033 31.753 31.700 0.034 0.000 0.783 1088 D N -2.053 118.394 120.400 0.079 0.000 2.349 1088 D HA -0.169 4.471 4.640 -0.000 0.000 0.224 1088 D C 1.710 178.068 176.300 0.096 0.000 1.029 1088 D CA 0.082 54.148 54.000 0.111 0.000 0.879 1088 D CB -1.191 39.697 40.800 0.146 0.000 0.906 1088 D HN 0.182 nan 8.370 nan 0.000 0.528 1089 Y N 0.813 120.998 120.300 -0.192 0.000 2.114 1089 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 1089 Y C 1.406 177.142 175.900 -0.274 0.000 1.165 1089 Y CA 1.714 59.513 58.100 -0.501 0.000 1.148 1089 Y CB -0.336 37.609 38.460 -0.859 0.000 0.972 1089 Y HN -0.130 nan 8.280 nan 0.000 0.504 1090 F N 0.230 120.161 119.950 -0.031 0.000 2.558 1090 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 1090 F C 1.907 177.665 175.800 -0.070 0.000 1.119 1090 F CA 0.673 58.629 58.000 -0.074 0.000 1.451 1090 F CB -0.651 38.364 39.000 0.024 0.000 1.091 1090 F HN 0.090 nan 8.300 nan 0.000 0.563 1091 D N 0.039 120.512 120.400 0.122 0.000 2.178 1091 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 1091 D C 2.368 178.695 176.300 0.046 0.000 0.974 1091 D CA 1.126 55.174 54.000 0.081 0.000 0.841 1091 D CB 0.092 40.940 40.800 0.080 0.000 0.953 1091 D HN 0.143 nan 8.370 nan 0.000 0.478 1092 I N 0.123 120.697 120.570 0.007 0.000 2.556 1092 I HA -0.006 4.164 4.170 -0.000 0.000 0.251 1092 I C 0.796 176.875 176.117 -0.063 0.000 1.105 1092 I CA 0.491 61.797 61.300 0.010 0.000 1.436 1092 I CB -0.440 37.632 38.000 0.120 0.000 1.139 1092 I HN -0.242 nan 8.210 nan 0.000 0.438 1093 V N 3.688 123.459 119.914 -0.238 0.000 2.304 1093 V HA 0.207 4.327 4.120 -0.000 0.000 0.269 1093 V C 1.222 177.288 176.094 -0.047 0.000 1.036 1093 V CA -0.392 61.761 62.300 -0.244 0.000 0.840 1093 V CB 1.263 32.665 31.823 -0.701 0.000 1.036 1093 V HN 0.176 nan 8.190 nan 0.000 0.466 1094 K N 1.861 122.261 120.400 -0.001 0.000 2.243 1094 K HA 0.144 4.464 4.320 -0.000 0.000 0.201 1094 K C 0.660 177.268 176.600 0.014 0.000 1.051 1094 K CA 0.481 56.778 56.287 0.016 0.000 0.970 1094 K CB 0.382 32.891 32.500 0.016 0.000 0.755 1094 K HN 0.542 nan 8.250 nan 0.000 0.465 1095 S N 2.426 118.145 115.700 0.031 0.000 2.252 1095 S HA 0.319 4.789 4.470 -0.000 0.000 0.187 1095 S C -2.692 171.949 174.600 0.068 0.000 1.587 1095 S CA -1.239 56.983 58.200 0.036 0.000 1.215 1095 S CB 1.588 64.809 63.200 0.035 0.000 1.085 1095 S HN -0.049 nan 8.310 nan 0.000 0.466 1096 P HA 0.274 nan 4.420 nan 0.000 0.264 1096 P C -0.441 176.925 177.300 0.109 0.000 1.183 1096 P CA -0.080 63.137 63.100 0.195 0.000 0.763 1096 P CB 0.351 32.237 31.700 0.309 0.000 0.807 1097 M N 2.926 122.582 119.600 0.093 0.000 2.520 1097 M HA 0.487 4.967 4.480 -0.000 0.000 0.283 1097 M C -1.873 174.447 176.300 0.034 0.000 1.237 1097 M CA -0.545 54.776 55.300 0.035 0.000 0.885 1097 M CB 2.136 34.725 32.600 -0.019 0.000 1.727 1097 M HN 0.499 nan 8.290 nan 0.000 0.468 1098 D N 2.193 122.601 120.400 0.014 0.000 2.692 1098 D HA 0.222 4.862 4.640 -0.000 0.000 0.290 1098 D C -0.334 175.979 176.300 0.023 0.000 1.281 1098 D CA -0.538 53.483 54.000 0.033 0.000 0.804 1098 D CB 0.606 41.438 40.800 0.054 0.000 1.331 1098 D HN 0.657 nan 8.370 nan 0.000 0.432 1099 L N 0.524 121.782 121.223 0.059 0.000 2.083 1099 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 1099 L C 2.721 179.688 176.870 0.161 0.000 1.083 1099 L CA 2.017 56.919 54.840 0.103 0.000 0.752 1099 L CB -0.556 41.602 42.059 0.165 0.000 0.899 1099 L HN 0.555 nan 8.230 nan 0.000 0.433 1100 S N -1.591 114.203 115.700 0.157 0.000 2.371 1100 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 1100 S C 1.966 176.609 174.600 0.070 0.000 1.029 1100 S CA 1.461 59.738 58.200 0.129 0.000 0.978 1100 S CB -0.748 62.519 63.200 0.112 0.000 0.833 1100 S HN 0.314 nan 8.310 nan 0.000 0.466 1101 T N 2.953 117.540 114.554 0.055 0.000 2.720 1101 T HA 0.052 4.402 4.350 -0.000 0.000 0.268 1101 T C 1.721 176.445 174.700 0.041 0.000 1.037 1101 T CA 1.669 63.788 62.100 0.031 0.000 1.144 1101 T CB -0.543 68.340 68.868 0.025 0.000 0.864 1101 T HN 0.412 nan 8.240 nan 0.000 0.444 1102 I N 0.802 121.420 120.570 0.079 0.000 2.315 1102 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 1102 I C 2.518 178.748 176.117 0.189 0.000 1.117 1102 I CA 1.150 62.553 61.300 0.172 0.000 1.404 1102 I CB -0.275 37.810 38.000 0.141 0.000 1.071 1102 I HN 0.172 nan 8.210 nan 0.000 0.419 1103 K N 1.186 121.656 120.400 0.118 0.000 2.025 1103 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 1103 K C 2.433 179.047 176.600 0.022 0.000 1.049 1103 K CA 1.546 57.876 56.287 0.072 0.000 0.933 1103 K CB -0.328 32.188 32.500 0.028 0.000 0.714 1103 K HN -0.051 nan 8.250 nan 0.000 0.438 1104 R N 0.918 121.419 120.500 0.002 0.000 2.083 1104 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 1104 R C 2.124 178.375 176.300 -0.082 0.000 1.137 1104 R CA 2.319 58.398 56.100 -0.035 0.000 0.951 1104 R CB -0.778 29.502 30.300 -0.033 0.000 0.851 1104 R HN 0.545 nan 8.270 nan 0.000 0.434 1105 K N -0.016 120.307 120.400 -0.129 0.000 2.147 1105 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 1105 K C 2.198 178.594 176.600 -0.339 0.000 1.049 1105 K CA 1.506 57.591 56.287 -0.336 0.000 0.936 1105 K CB -0.356 31.782 32.500 -0.602 0.000 0.722 1105 K HN 0.147 nan 8.250 nan 0.000 0.446 1106 L N 1.717 122.890 121.223 -0.083 0.000 2.093 1106 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 1106 L C 1.438 178.292 176.870 -0.027 0.000 1.085 1106 L CA 1.873 56.742 54.840 0.048 0.000 0.755 1106 L CB -0.380 41.751 42.059 0.119 0.000 0.904 1106 L HN 0.103 nan 8.230 nan 0.000 0.435 1107 D N -1.138 119.237 120.400 -0.041 0.000 2.117 1107 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 1107 D C 1.886 178.154 176.300 -0.054 0.000 0.982 1107 D CA 1.810 55.784 54.000 -0.044 0.000 0.828 1107 D CB -0.147 40.628 40.800 -0.042 0.000 0.967 1107 D HN 0.470 nan 8.370 nan 0.000 0.464 1108 T N -2.833 111.674 114.554 -0.077 0.000 3.129 1108 T HA 0.316 4.666 4.350 -0.000 0.000 0.251 1108 T C 1.505 176.155 174.700 -0.083 0.000 1.117 1108 T CA 0.542 62.596 62.100 -0.077 0.000 1.034 1108 T CB 0.177 68.993 68.868 -0.087 0.000 0.968 1108 T HN 0.200 nan 8.240 nan 0.000 0.526 1109 G N 1.483 110.231 108.800 -0.086 0.000 2.176 1109 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.252 1109 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.252 1109 G C 0.412 175.251 174.900 -0.102 0.000 1.024 1109 G CA 0.422 45.482 45.100 -0.067 0.000 0.755 1109 G HN 0.606 nan 8.290 nan 0.000 0.507 1110 Q N -1.214 118.460 119.800 -0.211 0.000 2.444 1110 Q HA 0.177 4.517 4.340 -0.000 0.000 0.206 1110 Q C -0.146 175.664 176.000 -0.317 0.000 0.948 1110 Q CA 0.234 55.874 55.803 -0.272 0.000 0.946 1110 Q CB 0.094 28.622 28.738 -0.350 0.000 1.027 1110 Q HN 0.600 nan 8.270 nan 0.000 0.513 1111 Y N 0.482 120.732 120.300 -0.083 0.000 2.353 1111 Y HA 0.165 4.715 4.550 0.000 0.000 0.340 1111 Y C 0.735 176.556 175.900 -0.132 0.000 0.972 1111 Y CA -0.874 57.145 58.100 -0.136 0.000 1.157 1111 Y CB 1.347 39.721 38.460 -0.142 0.000 1.157 1111 Y HN 0.038 nan 8.280 nan 0.000 0.495 1112 Q N 1.610 121.420 119.800 0.016 0.000 2.302 1112 Q HA 0.093 4.433 4.340 -0.000 0.000 0.202 1112 Q C -0.377 175.632 176.000 0.015 0.000 0.936 1112 Q CA 0.788 56.611 55.803 0.034 0.000 0.886 1112 Q CB 0.694 29.464 28.738 0.054 0.000 0.986 1112 Q HN 0.722 nan 8.270 nan 0.000 0.487 1113 E N -0.121 119.964 120.200 -0.193 0.000 2.383 1113 E HA 0.206 4.556 4.350 -0.000 0.000 0.275 1113 E C -2.268 173.995 176.600 -0.561 0.000 0.918 1113 E CA -2.121 54.064 56.400 -0.359 0.000 0.764 1113 E CB 2.226 31.861 29.700 -0.110 0.000 1.252 1113 E HN -0.266 nan 8.360 nan 0.000 0.449 1114 P HA -0.216 nan 4.420 nan 0.000 0.215 1114 P C 1.300 178.498 177.300 -0.170 0.000 1.157 1114 P CA 1.514 64.413 63.100 -0.335 0.000 0.874 1114 P CB -0.174 31.365 31.700 -0.269 0.000 0.790 1115 W N 0.387 121.659 121.300 -0.046 0.000 2.341 1115 W HA -0.165 4.495 4.660 0.000 0.000 0.283 1115 W C 1.324 177.840 176.519 -0.005 0.000 1.215 1115 W CA 0.868 58.218 57.345 0.009 0.000 1.211 1115 W CB -1.625 27.849 29.460 0.023 0.000 1.131 1115 W HN 0.135 nan 8.180 nan 0.000 0.552 1116 Q N 0.092 119.383 119.800 -0.849 0.000 2.119 1116 Q HA -0.224 4.116 4.340 -0.000 0.000 0.201 1116 Q C 2.225 177.917 176.000 -0.514 0.000 0.972 1116 Q CA 2.022 57.358 55.803 -0.778 0.000 0.847 1116 Q CB -0.704 27.547 28.738 -0.811 0.000 0.903 1116 Q HN 0.405 nan 8.270 nan 0.000 0.433 1117 Y N 0.935 120.695 120.300 -0.901 0.000 2.133 1117 Y HA -0.235 4.315 4.550 -0.000 0.000 0.287 1117 Y C 2.070 177.754 175.900 -0.360 0.000 1.134 1117 Y CA 1.272 58.763 58.100 -1.016 0.000 1.133 1117 Y CB -0.469 37.467 38.460 -0.874 0.000 0.987 1117 Y HN -0.185 nan 8.280 nan 0.000 0.502 1118 V N 1.024 120.832 119.914 -0.176 0.000 2.317 1118 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 1118 V C 2.027 178.164 176.094 0.072 0.000 1.065 1118 V CA 2.320 64.643 62.300 0.038 0.000 1.049 1118 V CB -0.784 31.243 31.823 0.340 0.000 0.651 1118 V HN 0.412 nan 8.190 nan 0.000 0.450 1119 D N -0.369 120.081 120.400 0.082 0.000 2.144 1119 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 1119 D C 1.967 178.269 176.300 0.004 0.000 0.984 1119 D CA 1.195 55.278 54.000 0.139 0.000 0.834 1119 D CB -0.300 40.633 40.800 0.221 0.000 0.955 1119 D HN 0.413 nan 8.370 nan 0.000 0.465 1120 D N -0.073 120.243 120.400 -0.141 0.000 2.117 1120 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 1120 D C 2.217 178.274 176.300 -0.404 0.000 0.982 1120 D CA 0.217 54.110 54.000 -0.178 0.000 0.828 1120 D CB -0.075 40.676 40.800 -0.082 0.000 0.967 1120 D HN 0.107 nan 8.370 nan 0.000 0.464 1121 I N -0.064 120.085 120.570 -0.702 0.000 2.113 1121 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 1121 I C 2.301 177.648 176.117 -1.283 0.000 1.064 1121 I CA 1.208 61.776 61.300 -1.220 0.000 1.320 1121 I CB -1.311 35.649 38.000 -1.734 0.000 1.028 1121 I HN 0.203 nan 8.210 nan 0.000 0.406 1122 W N 0.409 121.335 121.300 -0.622 0.000 2.402 1122 W HA -0.168 4.492 4.660 0.000 0.000 0.286 1122 W C 2.440 178.844 176.519 -0.191 0.000 1.221 1122 W CA 0.324 57.498 57.345 -0.283 0.000 1.257 1122 W CB -0.573 28.871 29.460 -0.026 0.000 1.120 1122 W HN 0.107 nan 8.180 nan 0.000 0.551 1123 L N 0.473 121.686 121.223 -0.017 0.000 2.056 1123 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 1123 L C 2.317 179.140 176.870 -0.078 0.000 1.078 1123 L CA 1.981 56.821 54.840 0.002 0.000 0.749 1123 L CB -0.940 41.118 42.059 -0.002 0.000 0.901 1123 L HN 0.123 nan 8.230 nan 0.000 0.433 1124 M N -1.698 117.742 119.600 -0.266 0.000 2.086 1124 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 1124 M C 2.095 178.266 176.300 -0.215 0.000 1.067 1124 M CA 1.933 57.080 55.300 -0.255 0.000 1.116 1124 M CB -0.218 32.117 32.600 -0.443 0.000 1.348 1124 M HN 0.236 nan 8.290 nan 0.000 0.407 1125 F N 1.317 120.983 119.950 -0.474 0.000 2.069 1125 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 1125 F C 2.376 177.779 175.800 -0.662 0.000 1.113 1125 F CA 1.263 58.749 58.000 -0.855 0.000 1.214 1125 F CB -1.782 36.538 39.000 -1.134 0.000 0.978 1125 F HN 0.312 nan 8.300 nan 0.000 0.474 1126 N N 0.508 119.248 118.700 0.067 0.000 2.223 1126 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 1126 N C 1.504 177.141 175.510 0.211 0.000 1.016 1126 N CA 0.991 54.224 53.050 0.305 0.000 0.863 1126 N CB -0.602 38.095 38.487 0.349 0.000 0.983 1126 N HN 0.272 nan 8.380 nan 0.000 0.429 1127 N N 1.313 120.086 118.700 0.122 0.000 2.104 1127 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 1127 N C 1.697 177.325 175.510 0.195 0.000 1.024 1127 N CA 1.266 54.398 53.050 0.136 0.000 0.853 1127 N CB -0.446 38.112 38.487 0.119 0.000 1.008 1127 N HN 0.243 nan 8.380 nan 0.000 0.424 1128 A N 0.661 123.565 122.820 0.141 0.000 1.855 1128 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 1128 A C 1.927 179.629 177.584 0.196 0.000 1.191 1128 A CA 0.966 53.106 52.037 0.172 0.000 0.613 1128 A CB -0.962 18.143 19.000 0.174 0.000 0.829 1128 A HN 0.328 nan 8.150 nan 0.000 0.442 1129 W N -0.349 120.982 121.300 0.053 0.000 2.325 1129 W HA -0.150 4.510 4.660 0.000 0.000 0.299 1129 W C 2.030 178.676 176.519 0.211 0.000 1.215 1129 W CA 1.287 58.604 57.345 -0.048 0.000 1.244 1129 W CB -1.243 28.138 29.460 -0.131 0.000 1.140 1129 W HN 0.424 nan 8.180 nan 0.000 0.523 1130 L N -0.485 120.981 121.223 0.406 0.000 2.005 1130 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 1130 L C 2.420 179.453 176.870 0.271 0.000 1.072 1130 L CA 1.963 56.983 54.840 0.300 0.000 0.744 1130 L CB -1.580 40.617 42.059 0.230 0.000 0.895 1130 L HN -0.013 nan 8.230 nan 0.000 0.433 1131 Y N 0.287 120.686 120.300 0.165 0.000 2.337 1131 Y HA 0.066 4.616 4.550 -0.000 0.000 0.293 1131 Y C 0.876 176.875 175.900 0.164 0.000 1.123 1131 Y CA 0.449 58.626 58.100 0.130 0.000 1.201 1131 Y CB 0.031 38.569 38.460 0.130 0.000 1.011 1131 Y HN 0.266 nan 8.280 nan 0.000 0.545 1132 N N 1.865 120.691 118.700 0.209 0.000 2.473 1132 N HA 0.147 4.887 4.740 -0.000 0.000 0.291 1132 N C -0.711 174.905 175.510 0.176 0.000 1.083 1132 N CA -0.452 52.687 53.050 0.149 0.000 0.951 1132 N CB 0.854 39.516 38.487 0.291 0.000 1.164 1132 N HN 0.147 nan 8.380 nan 0.000 0.480 1133 R N 1.451 121.957 120.500 0.011 0.000 2.623 1133 R HA -0.040 4.300 4.340 -0.000 0.000 0.271 1133 R C 1.522 177.702 176.300 -0.200 0.000 1.043 1133 R CA -0.016 56.040 56.100 -0.072 0.000 1.083 1133 R CB 0.667 30.909 30.300 -0.097 0.000 0.974 1133 R HN 0.699 nan 8.270 nan 0.000 0.436 1134 K N 0.472 120.568 120.400 -0.507 0.000 2.360 1134 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 1134 K C 0.887 177.128 176.600 -0.599 0.000 1.046 1134 K CA 1.813 57.389 56.287 -1.185 0.000 0.945 1134 K CB 0.041 32.043 32.500 -0.829 0.000 0.750 1134 K HN 0.636 nan 8.250 nan 0.000 0.464 1135 T N -1.135 113.251 114.554 -0.281 0.000 3.122 1135 T HA 0.057 4.407 4.350 -0.000 0.000 0.250 1135 T C 0.767 175.423 174.700 -0.072 0.000 1.067 1135 T CA -0.173 61.843 62.100 -0.139 0.000 0.966 1135 T CB 0.038 68.844 68.868 -0.103 0.000 1.002 1135 T HN 0.283 nan 8.240 nan 0.000 0.542 1136 S N 0.615 116.288 115.700 -0.045 0.000 2.617 1136 S HA 0.384 4.854 4.470 -0.000 0.000 0.269 1136 S C 1.293 175.886 174.600 -0.010 0.000 1.292 1136 S CA -0.966 57.227 58.200 -0.012 0.000 1.010 1136 S CB 1.860 65.073 63.200 0.020 0.000 0.944 1136 S HN 0.366 nan 8.310 nan 0.000 0.536 1137 R N 0.703 121.134 120.500 -0.114 0.000 2.080 1137 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 1137 R C 1.845 177.923 176.300 -0.371 0.000 1.137 1137 R CA 2.012 57.925 56.100 -0.311 0.000 0.943 1137 R CB -0.973 29.068 30.300 -0.432 0.000 0.846 1137 R HN 0.662 nan 8.270 nan 0.000 0.431 1138 V N 0.403 120.189 119.914 -0.212 0.000 2.332 1138 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 1138 V C 2.068 178.268 176.094 0.178 0.000 1.055 1138 V CA 2.032 64.288 62.300 -0.074 0.000 1.038 1138 V CB -0.822 30.965 31.823 -0.061 0.000 0.651 1138 V HN 0.424 nan 8.190 nan 0.000 0.450 1139 Y N 1.148 121.509 120.300 0.101 0.000 2.128 1139 Y HA -0.330 4.220 4.550 -0.000 0.000 0.284 1139 Y C 2.546 178.612 175.900 0.276 0.000 1.154 1139 Y CA 2.166 60.410 58.100 0.240 0.000 1.149 1139 Y CB -0.018 38.566 38.460 0.208 0.000 0.976 1139 Y HN 0.140 nan 8.280 nan 0.000 0.505 1140 K N -0.841 119.816 120.400 0.429 0.000 2.057 1140 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 1140 K C 1.775 178.595 176.600 0.366 0.000 1.050 1140 K CA 1.529 58.031 56.287 0.359 0.000 0.935 1140 K CB -0.628 32.022 32.500 0.250 0.000 0.715 1140 K HN 0.288 nan 8.250 nan 0.000 0.439 1141 Y N 0.568 120.968 120.300 0.166 0.000 2.114 1141 Y HA -0.338 4.212 4.550 -0.000 0.000 0.282 1141 Y C 2.660 178.579 175.900 0.032 0.000 1.165 1141 Y CA 0.268 58.452 58.100 0.140 0.000 1.148 1141 Y CB -1.310 37.296 38.460 0.243 0.000 0.972 1141 Y HN 0.199 nan 8.280 nan 0.000 0.504 1142 C N -0.408 119.020 119.300 0.215 0.000 2.413 1142 C HA -0.204 4.256 4.460 -0.000 0.000 0.276 1142 C C 2.970 177.728 174.990 -0.387 0.000 1.236 1142 C CA 1.809 60.652 59.018 -0.293 0.000 1.735 1142 C CB -1.277 26.195 27.740 -0.446 0.000 2.031 1142 C HN 0.569 nan 8.230 nan 0.000 0.474 1143 S N 0.474 116.221 115.700 0.078 0.000 2.370 1143 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 1143 S C 1.804 176.397 174.600 -0.013 0.000 1.033 1143 S CA 1.921 60.237 58.200 0.193 0.000 1.011 1143 S CB -0.433 62.924 63.200 0.263 0.000 0.852 1143 S HN 0.712 nan 8.310 nan 0.000 0.457 1144 K N 1.898 122.293 120.400 -0.008 0.000 2.026 1144 K HA 0.040 4.360 4.320 -0.000 0.000 0.208 1144 K C 1.852 178.366 176.600 -0.144 0.000 1.048 1144 K CA 1.272 57.535 56.287 -0.040 0.000 0.929 1144 K CB -0.727 31.772 32.500 -0.002 0.000 0.713 1144 K HN 0.312 nan 8.250 nan 0.000 0.439 1145 L N 0.532 121.592 121.223 -0.272 0.000 2.042 1145 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 1145 L C 2.577 179.175 176.870 -0.453 0.000 1.076 1145 L CA 1.722 56.359 54.840 -0.337 0.000 0.749 1145 L CB -0.896 40.895 42.059 -0.446 0.000 0.893 1145 L HN 0.401 nan 8.230 nan 0.000 0.432 1146 S N 0.095 115.238 115.700 -0.929 0.000 2.372 1146 S HA -0.275 4.195 4.470 -0.000 0.000 0.227 1146 S C 1.781 176.297 174.600 -0.140 0.000 1.044 1146 S CA 2.048 59.772 58.200 -0.793 0.000 1.050 1146 S CB -0.183 62.712 63.200 -0.508 0.000 0.901 1146 S HN 0.500 nan 8.310 nan 0.000 0.447 1147 E N -0.053 120.105 120.200 -0.070 0.000 2.072 1147 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 1147 E C 2.241 178.867 176.600 0.043 0.000 0.985 1147 E CA 1.311 57.727 56.400 0.027 0.000 0.801 1147 E CB -0.267 29.445 29.700 0.021 0.000 0.750 1147 E HN 0.418 nan 8.360 nan 0.000 0.452 1148 V N 1.153 121.080 119.914 0.021 0.000 2.295 1148 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 1148 V C 2.017 178.175 176.094 0.106 0.000 1.049 1148 V CA 1.768 64.097 62.300 0.048 0.000 1.024 1148 V CB -0.516 31.327 31.823 0.033 0.000 0.648 1148 V HN 0.222 nan 8.190 nan 0.000 0.447 1149 F N 1.233 121.170 119.950 -0.021 0.000 2.069 1149 F HA -0.216 4.311 4.527 0.000 0.000 0.298 1149 F C 2.466 178.307 175.800 0.068 0.000 1.113 1149 F CA 2.189 60.200 58.000 0.019 0.000 1.214 1149 F CB -0.410 38.593 39.000 0.006 0.000 0.978 1149 F HN 0.233 nan 8.300 nan 0.000 0.474 1150 E N -0.433 119.847 120.200 0.133 0.000 2.097 1150 E HA -0.304 4.046 4.350 -0.000 0.000 0.196 1150 E C 2.146 178.738 176.600 -0.013 0.000 1.000 1150 E CA 1.751 58.203 56.400 0.086 0.000 0.804 1150 E CB -0.338 29.479 29.700 0.194 0.000 0.740 1150 E HN 0.627 nan 8.360 nan 0.000 0.454 1151 Q N 0.180 119.980 119.800 -0.000 0.000 2.119 1151 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 1151 Q C 2.087 178.056 176.000 -0.050 0.000 0.972 1151 Q CA 0.831 56.627 55.803 -0.012 0.000 0.847 1151 Q CB 0.104 28.846 28.738 0.006 0.000 0.903 1151 Q HN 0.194 nan 8.270 nan 0.000 0.433 1152 E N 0.604 120.751 120.200 -0.088 0.000 2.046 1152 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 1152 E C 1.944 178.436 176.600 -0.179 0.000 0.982 1152 E CA 0.767 57.101 56.400 -0.110 0.000 0.800 1152 E CB -0.109 29.540 29.700 -0.084 0.000 0.756 1152 E HN 0.246 nan 8.360 nan 0.000 0.449 1153 I N 1.833 122.189 120.570 -0.357 0.000 2.500 1153 I HA -0.169 4.001 4.170 -0.000 0.000 0.252 1153 I C 1.313 177.337 176.117 -0.155 0.000 1.142 1153 I CA 1.096 62.174 61.300 -0.369 0.000 1.451 1153 I CB -0.145 37.394 38.000 -0.768 0.000 1.093 1153 I HN -0.130 nan 8.210 nan 0.000 0.430 1154 D N 0.969 121.305 120.400 -0.105 0.000 2.092 1154 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 1154 D C -0.462 175.826 176.300 -0.020 0.000 0.994 1154 D CA 1.876 55.855 54.000 -0.035 0.000 0.828 1154 D CB -1.704 39.088 40.800 -0.012 0.000 0.963 1154 D HN 0.266 nan 8.370 nan 0.000 0.450 1155 P HA -0.061 nan 4.420 nan 0.000 0.218 1155 P C 1.632 178.927 177.300 -0.008 0.000 1.149 1155 P CA 0.586 63.679 63.100 -0.011 0.000 0.817 1155 P CB 0.152 31.845 31.700 -0.013 0.000 0.785 1156 V N -0.781 119.120 119.914 -0.023 0.000 2.358 1156 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 1156 V C 2.381 178.474 176.094 -0.001 0.000 1.047 1156 V CA 1.615 63.904 62.300 -0.019 0.000 1.035 1156 V CB -1.031 30.769 31.823 -0.039 0.000 0.658 1156 V HN 0.080 nan 8.190 nan 0.000 0.452 1157 M N -0.557 119.045 119.600 0.003 0.000 2.159 1157 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 1157 M C 2.228 178.557 176.300 0.049 0.000 1.063 1157 M CA 1.601 56.920 55.300 0.031 0.000 1.110 1157 M CB -1.224 31.402 32.600 0.044 0.000 1.374 1157 M HN 0.444 nan 8.290 nan 0.000 0.411 1158 Q N -0.451 119.371 119.800 0.036 0.000 2.084 1158 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 1158 Q C 2.054 178.084 176.000 0.050 0.000 0.978 1158 Q CA 1.794 57.621 55.803 0.041 0.000 0.844 1158 Q CB -0.249 28.505 28.738 0.028 0.000 0.898 1158 Q HN 0.465 nan 8.270 nan 0.000 0.426 1159 S N 0.539 116.264 115.700 0.043 0.000 2.507 1159 S HA -0.020 4.450 4.470 -0.000 0.000 0.235 1159 S C 1.733 176.383 174.600 0.082 0.000 0.988 1159 S CA 0.708 58.937 58.200 0.049 0.000 0.944 1159 S CB 0.052 63.271 63.200 0.033 0.000 0.762 1159 S HN 0.250 nan 8.310 nan 0.000 0.526 1160 L N 0.302 121.589 121.223 0.107 0.000 2.349 1160 L HA 0.281 4.621 4.340 -0.000 0.000 0.200 1160 L C 1.550 178.574 176.870 0.258 0.000 1.064 1160 L CA 0.286 55.249 54.840 0.206 0.000 0.821 1160 L CB -1.180 40.964 42.059 0.140 0.000 1.027 1160 L HN 0.433 nan 8.230 nan 0.000 0.476 1161 G N 0.000 108.910 108.800 0.184 0.000 5.446 1161 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1161 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1161 G CA 0.000 45.199 45.100 0.165 0.000 0.502 1161 G HN 0.000 nan 8.290 nan 0.000 0.925