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 2iui_1_B DATA FIRST_RESID 1002 DATA SEQUENCE NNNMSLQNAE WYWGDISREE VNEKLRDTAD GTFLVRDAST KMHGDYTLTL DATA SEQUENCE RKGGNNKLIK IFHRDGKYGF SDPLTFSSVV ELINHYRNES LAQYNPKLDV DATA SEQUENCE KLLYPVSKYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1002 N HA 0.000 nan 4.740 nan 0.000 0.220 1002 N C 0.000 175.560 175.510 0.084 0.000 1.280 1002 N CA 0.000 53.119 53.050 0.114 0.000 0.885 1002 N CB 0.000 38.597 38.487 0.184 0.000 1.341 1003 N N -0.321 118.406 118.700 0.046 0.000 2.503 1003 N HA 0.281 5.020 4.740 -0.000 0.000 0.267 1003 N C -0.115 175.386 175.510 -0.014 0.000 1.214 1003 N CA -0.421 52.639 53.050 0.017 0.000 0.959 1003 N CB 0.596 39.083 38.487 0.000 0.000 1.142 1003 N HN 0.575 nan 8.380 nan 0.000 0.455 1004 N N 2.368 121.054 118.700 -0.024 0.000 2.389 1004 N HA 0.024 4.764 4.740 -0.000 0.000 0.260 1004 N C 0.332 175.785 175.510 -0.095 0.000 1.191 1004 N CA -0.322 52.680 53.050 -0.081 0.000 0.885 1004 N CB -0.045 38.419 38.487 -0.039 0.000 1.162 1004 N HN 0.757 nan 8.380 nan 0.000 0.512 1005 M N 0.716 120.272 119.600 -0.074 0.000 2.115 1005 M HA -0.138 4.341 4.480 -0.000 0.000 0.261 1005 M C 1.850 178.085 176.300 -0.107 0.000 1.079 1005 M CA 1.768 57.026 55.300 -0.070 0.000 1.143 1005 M CB -0.062 32.511 32.600 -0.044 0.000 1.332 1005 M HN 0.261 nan 8.290 nan 0.000 0.421 1006 S N 0.966 116.599 115.700 -0.113 0.000 2.374 1006 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 1006 S C 1.823 176.283 174.600 -0.234 0.000 1.037 1006 S CA 1.591 59.709 58.200 -0.136 0.000 1.024 1006 S CB -1.170 61.969 63.200 -0.102 0.000 0.861 1006 S HN 0.575 nan 8.310 nan 0.000 0.456 1007 L N 1.336 122.381 121.223 -0.297 0.000 2.056 1007 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 1007 L C 2.661 179.238 176.870 -0.488 0.000 1.078 1007 L CA 1.790 56.333 54.840 -0.495 0.000 0.749 1007 L CB -0.968 40.721 42.059 -0.617 0.000 0.901 1007 L HN 0.243 nan 8.230 nan 0.000 0.433 1008 Q N -0.358 119.274 119.800 -0.279 0.000 2.224 1008 Q HA -0.075 4.264 4.340 -0.000 0.000 0.203 1008 Q C 1.452 177.410 176.000 -0.070 0.000 0.970 1008 Q CA 0.961 56.716 55.803 -0.079 0.000 0.865 1008 Q CB -0.153 28.577 28.738 -0.014 0.000 0.922 1008 Q HN 0.650 nan 8.270 nan 0.000 0.445 1009 N N 0.049 118.673 118.700 -0.127 0.000 2.353 1009 N HA 0.064 4.804 4.740 -0.000 0.000 0.185 1009 N C 0.018 175.439 175.510 -0.149 0.000 1.098 1009 N CA 0.131 53.139 53.050 -0.069 0.000 0.872 1009 N CB 0.299 38.751 38.487 -0.059 0.000 0.970 1009 N HN 0.030 nan 8.380 nan 0.000 0.467 1010 A N 1.715 124.298 122.820 -0.394 0.000 2.524 1010 A HA 0.001 4.320 4.320 -0.000 0.000 0.250 1010 A C 1.392 178.557 177.584 -0.698 0.000 1.078 1010 A CA -0.238 51.334 52.037 -0.776 0.000 0.761 1010 A CB 0.116 18.180 19.000 -1.561 0.000 1.012 1010 A HN 0.419 nan 8.150 nan 0.000 0.500 1011 E N 2.705 122.597 120.200 -0.513 0.000 2.265 1011 E HA -0.189 4.160 4.350 -0.000 0.000 0.196 1011 E C 1.010 177.381 176.600 -0.382 0.000 0.996 1011 E CA 1.431 57.584 56.400 -0.412 0.000 0.832 1011 E CB -0.184 29.491 29.700 -0.042 0.000 0.756 1011 E HN 0.959 nan 8.360 nan 0.000 0.491 1012 W N -0.090 121.158 121.300 -0.088 0.000 3.211 1012 W HA 0.233 4.892 4.660 -0.001 0.000 0.292 1012 W C 0.012 176.637 176.519 0.175 0.000 1.268 1012 W CA -0.923 56.420 57.345 -0.002 0.000 1.702 1012 W CB -0.542 28.870 29.460 -0.081 0.000 1.092 1012 W HN -0.109 nan 8.180 nan 0.000 0.643 1013 Y N 1.180 121.486 120.300 0.010 0.000 2.327 1013 Y HA 0.206 4.755 4.550 -0.001 0.000 0.336 1013 Y C -0.318 175.565 175.900 -0.029 0.000 1.035 1013 Y CA -1.065 57.104 58.100 0.114 0.000 1.165 1013 Y CB 0.351 38.699 38.460 -0.186 0.000 1.181 1013 Y HN -0.064 nan 8.280 nan 0.000 0.494 1014 W N 5.038 126.050 121.300 -0.480 0.000 2.966 1014 W HA 0.433 5.093 4.660 -0.001 0.000 0.406 1014 W C 1.134 177.274 176.519 -0.632 0.000 1.027 1014 W CA 0.072 57.132 57.345 -0.476 0.000 1.930 1014 W CB 0.083 29.403 29.460 -0.233 0.000 1.144 1014 W HN 1.056 nan 8.180 nan 0.000 0.626 1015 G N 1.310 109.431 108.800 -1.132 0.000 2.611 1015 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.301 1015 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.301 1015 G C 0.250 175.078 174.900 -0.119 0.000 1.233 1015 G CA 0.714 45.450 45.100 -0.606 0.000 0.993 1015 G HN 0.271 nan 8.290 nan 0.000 0.553 1016 D N 1.793 122.178 120.400 -0.025 0.000 2.943 1016 D HA 0.365 5.005 4.640 -0.000 0.000 0.249 1016 D C 1.048 177.359 176.300 0.018 0.000 1.231 1016 D CA 0.134 54.150 54.000 0.026 0.000 0.979 1016 D CB -0.724 40.100 40.800 0.039 0.000 1.053 1016 D HN 0.612 nan 8.370 nan 0.000 0.504 1017 I N -1.528 119.051 120.570 0.015 0.000 2.918 1017 I HA 0.425 4.594 4.170 -0.000 0.000 0.316 1017 I C 0.518 176.626 176.117 -0.014 0.000 1.001 1017 I CA -0.880 60.420 61.300 0.000 0.000 1.142 1017 I CB 1.586 39.578 38.000 -0.014 0.000 1.356 1017 I HN -0.082 nan 8.210 nan 0.000 0.524 1018 S N 2.239 117.922 115.700 -0.028 0.000 2.672 1018 S HA 0.402 4.871 4.470 -0.000 0.000 0.276 1018 S C 0.932 175.504 174.600 -0.046 0.000 1.207 1018 S CA -0.667 57.516 58.200 -0.028 0.000 1.002 1018 S CB 1.676 64.861 63.200 -0.025 0.000 0.998 1018 S HN 0.802 nan 8.310 nan 0.000 0.542 1019 R N 0.469 120.947 120.500 -0.036 0.000 2.117 1019 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 1019 R C 2.236 178.502 176.300 -0.057 0.000 1.143 1019 R CA 2.048 58.121 56.100 -0.044 0.000 0.968 1019 R CB -0.376 29.905 30.300 -0.031 0.000 0.863 1019 R HN 0.933 nan 8.270 nan 0.000 0.444 1020 E N 0.251 120.421 120.200 -0.051 0.000 2.107 1020 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 1020 E C 1.498 178.054 176.600 -0.073 0.000 0.982 1020 E CA 0.902 57.270 56.400 -0.053 0.000 0.809 1020 E CB 0.191 29.867 29.700 -0.039 0.000 0.756 1020 E HN 0.402 nan 8.360 nan 0.000 0.459 1021 E N 0.040 120.189 120.200 -0.084 0.000 2.051 1021 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 1021 E C 2.209 178.698 176.600 -0.184 0.000 0.991 1021 E CA 1.418 57.746 56.400 -0.120 0.000 0.799 1021 E CB 0.042 29.674 29.700 -0.114 0.000 0.748 1021 E HN 0.128 nan 8.360 nan 0.000 0.449 1022 V N 2.351 122.152 119.914 -0.189 0.000 2.392 1022 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 1022 V C 1.844 177.836 176.094 -0.171 0.000 1.059 1022 V CA 1.774 63.938 62.300 -0.225 0.000 1.051 1022 V CB -0.584 31.139 31.823 -0.166 0.000 0.658 1022 V HN 0.265 nan 8.190 nan 0.000 0.455 1023 N N -0.203 118.427 118.700 -0.118 0.000 2.166 1023 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 1023 N C 1.862 177.318 175.510 -0.091 0.000 1.019 1023 N CA 1.051 54.047 53.050 -0.089 0.000 0.856 1023 N CB -0.308 38.140 38.487 -0.065 0.000 0.993 1023 N HN 0.454 nan 8.380 nan 0.000 0.426 1024 E N 1.193 121.331 120.200 -0.103 0.000 2.077 1024 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 1024 E C 1.731 178.264 176.600 -0.113 0.000 0.989 1024 E CA 0.969 57.312 56.400 -0.095 0.000 0.800 1024 E CB -0.048 29.595 29.700 -0.094 0.000 0.746 1024 E HN 0.436 nan 8.360 nan 0.000 0.452 1025 K N 0.115 120.414 120.400 -0.170 0.000 2.097 1025 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 1025 K C 2.151 178.671 176.600 -0.134 0.000 1.050 1025 K CA 0.648 56.818 56.287 -0.195 0.000 0.938 1025 K CB 0.031 32.312 32.500 -0.365 0.000 0.718 1025 K HN 0.098 nan 8.250 nan 0.000 0.442 1026 L N 0.636 121.787 121.223 -0.120 0.000 2.509 1026 L HA 0.060 4.400 4.340 -0.000 0.000 0.222 1026 L C 0.964 177.804 176.870 -0.050 0.000 1.123 1026 L CA -0.126 54.669 54.840 -0.074 0.000 0.856 1026 L CB -0.089 41.929 42.059 -0.067 0.000 0.985 1026 L HN 0.127 nan 8.230 nan 0.000 0.456 1027 R N 1.543 122.009 120.500 -0.056 0.000 2.486 1027 R HA -0.124 4.216 4.340 -0.000 0.000 0.303 1027 R C -0.135 176.145 176.300 -0.033 0.000 0.958 1027 R CA 0.593 56.668 56.100 -0.041 0.000 1.077 1027 R CB -0.000 30.274 30.300 -0.043 0.000 0.921 1027 R HN 0.163 nan 8.270 nan 0.000 0.406 1028 D N 1.143 121.529 120.400 -0.024 0.000 3.090 1028 D HA -0.152 4.488 4.640 -0.000 0.000 0.215 1028 D C -0.285 176.003 176.300 -0.021 0.000 1.140 1028 D CA 1.840 55.828 54.000 -0.021 0.000 0.937 1028 D CB -1.211 39.576 40.800 -0.023 0.000 1.108 1028 D HN 0.762 nan 8.370 nan 0.000 0.420 1029 T N -2.970 111.574 114.554 -0.016 0.000 2.918 1029 T HA 0.729 5.079 4.350 -0.000 0.000 0.283 1029 T C 0.743 175.449 174.700 0.009 0.000 1.001 1029 T CA -0.243 61.850 62.100 -0.013 0.000 1.041 1029 T CB 2.176 71.044 68.868 -0.001 0.000 1.028 1029 T HN 0.277 nan 8.240 nan 0.000 0.511 1030 A N 1.469 124.292 122.820 0.004 0.000 2.429 1030 A HA 0.358 4.678 4.320 -0.000 0.000 0.242 1030 A C 0.228 177.903 177.584 0.151 0.000 1.088 1030 A CA -0.492 51.579 52.037 0.057 0.000 0.784 1030 A CB -0.481 18.520 19.000 0.002 0.000 1.038 1030 A HN 0.896 nan 8.150 nan 0.000 0.501 1031 D N -0.167 120.324 120.400 0.152 0.000 2.424 1031 D HA 0.418 5.057 4.640 -0.000 0.000 0.244 1031 D C 1.205 177.622 176.300 0.194 0.000 1.134 1031 D CA 1.828 55.908 54.000 0.134 0.000 0.881 1031 D CB 0.860 41.711 40.800 0.084 0.000 1.191 1031 D HN 1.062 nan 8.370 nan 0.000 0.445 1032 G N 1.693 110.565 108.800 0.120 0.000 2.213 1032 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 1032 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 1032 G C 0.564 175.580 174.900 0.193 0.000 0.992 1032 G CA 0.108 45.237 45.100 0.047 0.000 0.632 1032 G HN 0.580 nan 8.290 nan 0.000 0.511 1033 T N 1.716 116.457 114.554 0.311 0.000 2.901 1033 T HA 0.547 4.897 4.350 -0.000 0.000 0.301 1033 T C -0.197 174.664 174.700 0.269 0.000 1.012 1033 T CA 1.052 63.335 62.100 0.305 0.000 1.135 1033 T CB 0.577 69.569 68.868 0.206 0.000 0.936 1033 T HN 1.185 nan 8.240 nan 0.000 0.539 1034 F N 1.890 121.863 119.950 0.038 0.000 2.668 1034 F HA 0.764 5.291 4.527 -0.000 0.000 0.309 1034 F C -1.856 173.971 175.800 0.045 0.000 1.117 1034 F CA -1.728 56.267 58.000 -0.007 0.000 0.951 1034 F CB 1.002 39.958 39.000 -0.073 0.000 1.323 1034 F HN 0.508 nan 8.300 nan 0.000 0.451 1035 L N 0.406 121.665 121.223 0.059 0.000 2.502 1035 L HA 0.979 5.319 4.340 -0.000 0.000 0.253 1035 L C -1.817 175.218 176.870 0.274 0.000 1.070 1035 L CA -1.339 53.566 54.840 0.109 0.000 0.871 1035 L CB 1.807 43.867 42.059 0.001 0.000 1.487 1035 L HN 0.576 nan 8.230 nan 0.000 0.408 1036 V N 0.786 120.959 119.914 0.431 0.000 2.531 1036 V HA 0.770 4.890 4.120 -0.000 0.000 0.301 1036 V C -0.219 176.131 176.094 0.427 0.000 1.034 1036 V CA -0.446 62.115 62.300 0.435 0.000 0.865 1036 V CB 1.381 33.531 31.823 0.545 0.000 0.995 1036 V HN 0.989 nan 8.190 nan 0.000 0.424 1037 R N 1.806 122.495 120.500 0.315 0.000 2.939 1037 R HA 0.690 5.030 4.340 -0.000 0.000 0.254 1037 R C -1.196 175.339 176.300 0.393 0.000 1.123 1037 R CA -1.020 55.232 56.100 0.253 0.000 1.020 1037 R CB 1.144 31.509 30.300 0.109 0.000 1.206 1037 R HN 0.456 nan 8.270 nan 0.000 0.491 1038 D N 0.600 121.192 120.400 0.321 0.000 2.372 1038 D HA 0.184 4.824 4.640 -0.000 0.000 0.243 1038 D C 0.066 176.432 176.300 0.110 0.000 1.121 1038 D CA 0.184 54.335 54.000 0.251 0.000 0.898 1038 D CB 1.174 42.072 40.800 0.165 0.000 1.202 1038 D HN 0.664 nan 8.370 nan 0.000 0.428 1039 A N 1.353 124.187 122.820 0.023 0.000 2.483 1039 A HA 0.116 4.435 4.320 -0.000 0.000 0.238 1039 A C 1.413 179.003 177.584 0.010 0.000 1.070 1039 A CA 0.138 52.177 52.037 0.005 0.000 0.770 1039 A CB 0.167 19.146 19.000 -0.035 0.000 1.008 1039 A HN 0.561 nan 8.150 nan 0.000 0.497 1040 S N 1.249 116.957 115.700 0.012 0.000 2.507 1040 S HA -0.066 4.403 4.470 -0.000 0.000 0.235 1040 S C 1.115 175.725 174.600 0.018 0.000 0.988 1040 S CA 1.010 59.219 58.200 0.014 0.000 0.944 1040 S CB -1.238 61.968 63.200 0.010 0.000 0.762 1040 S HN 1.471 nan 8.310 nan 0.000 0.526 1041 T N 0.581 115.147 114.554 0.021 0.000 2.734 1041 T HA 0.202 4.552 4.350 -0.000 0.000 0.314 1041 T C -0.019 174.700 174.700 0.033 0.000 1.057 1041 T CA -0.434 61.687 62.100 0.035 0.000 1.047 1041 T CB 0.162 69.066 68.868 0.060 0.000 0.991 1041 T HN -0.048 nan 8.240 nan 0.000 0.540 1042 K N 2.875 123.297 120.400 0.037 0.000 2.262 1042 K HA 0.165 4.484 4.320 -0.000 0.000 0.288 1042 K C 0.508 177.130 176.600 0.037 0.000 1.090 1042 K CA -0.474 55.831 56.287 0.029 0.000 0.918 1042 K CB -0.206 32.305 32.500 0.018 0.000 1.139 1042 K HN 0.820 nan 8.250 nan 0.000 0.462 1043 M N 3.243 122.864 119.600 0.034 0.000 2.249 1043 M HA -0.244 4.235 4.480 -0.000 0.000 0.179 1043 M C -0.227 176.125 176.300 0.086 0.000 0.801 1043 M CA 0.588 55.913 55.300 0.041 0.000 0.487 1043 M CB -1.194 31.429 32.600 0.038 0.000 1.052 1043 M HN 0.516 nan 8.290 nan 0.000 0.892 1044 H N 0.721 119.797 119.070 0.010 0.000 2.592 1044 H HA 0.422 4.977 4.556 -0.000 0.000 0.291 1044 H C 1.454 176.858 175.328 0.126 0.000 1.052 1044 H CA 0.988 57.061 56.048 0.041 0.000 1.175 1044 H CB -0.699 29.086 29.762 0.038 0.000 1.378 1044 H HN 0.801 nan 8.280 nan 0.000 0.576 1045 G N 1.871 110.817 108.800 0.243 0.000 2.283 1045 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.280 1045 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.280 1045 G C -0.258 174.604 174.900 -0.063 0.000 1.029 1045 G CA 0.725 45.942 45.100 0.196 0.000 0.840 1045 G HN 0.534 nan 8.290 nan 0.000 0.505 1046 D N -1.125 119.149 120.400 -0.209 0.000 2.163 1046 D HA 0.680 5.320 4.640 -0.000 0.000 0.248 1046 D C 0.077 176.106 176.300 -0.453 0.000 1.035 1046 D CA -0.151 53.736 54.000 -0.188 0.000 0.872 1046 D CB 0.709 41.475 40.800 -0.057 0.000 1.183 1046 D HN 0.243 nan 8.370 nan 0.000 0.445 1047 Y N -0.007 120.355 120.300 0.103 0.000 2.602 1047 Y HA 0.544 5.094 4.550 0.000 0.000 0.342 1047 Y C 0.059 175.989 175.900 0.050 0.000 1.029 1047 Y CA -0.968 57.200 58.100 0.113 0.000 1.080 1047 Y CB 2.251 40.801 38.460 0.149 0.000 1.284 1047 Y HN 0.108 nan 8.280 nan 0.000 0.485 1048 T N 3.042 117.736 114.554 0.234 0.000 2.809 1048 T HA 0.364 4.713 4.350 -0.000 0.000 0.284 1048 T C -1.199 173.581 174.700 0.135 0.000 0.992 1048 T CA -0.546 61.620 62.100 0.111 0.000 0.957 1048 T CB 0.824 69.724 68.868 0.052 0.000 0.942 1048 T HN 0.412 nan 8.240 nan 0.000 0.439 1049 L N 4.035 125.307 121.223 0.082 0.000 2.331 1049 L HA 0.560 4.900 4.340 -0.000 0.000 0.278 1049 L C -0.141 176.734 176.870 0.008 0.000 1.106 1049 L CA 0.559 55.437 54.840 0.063 0.000 0.824 1049 L CB 0.705 42.767 42.059 0.006 0.000 1.142 1049 L HN 0.570 nan 8.230 nan 0.000 0.443 1050 T N 6.582 121.161 114.554 0.042 0.000 2.807 1050 T HA 0.617 4.967 4.350 -0.000 0.000 0.279 1050 T C -1.084 173.638 174.700 0.036 0.000 0.993 1050 T CA -0.283 61.820 62.100 0.005 0.000 0.970 1050 T CB 1.219 70.081 68.868 -0.011 0.000 0.950 1050 T HN 0.570 nan 8.240 nan 0.000 0.441 1051 L N 2.871 124.092 121.223 -0.002 0.000 2.408 1051 L HA 0.774 5.114 4.340 -0.000 0.000 0.268 1051 L C -0.632 176.244 176.870 0.009 0.000 0.986 1051 L CA -0.878 53.974 54.840 0.020 0.000 0.820 1051 L CB 1.855 43.879 42.059 -0.058 0.000 1.303 1051 L HN 0.437 nan 8.230 nan 0.000 0.411 1052 R N 3.625 124.152 120.500 0.045 0.000 2.216 1052 R HA 0.614 4.954 4.340 -0.000 0.000 0.332 1052 R C -1.281 175.036 176.300 0.029 0.000 1.056 1052 R CA -0.140 55.982 56.100 0.036 0.000 0.901 1052 R CB 0.338 30.675 30.300 0.063 0.000 1.039 1052 R HN 0.562 nan 8.270 nan 0.000 0.456 1053 K N 2.636 123.040 120.400 0.008 0.000 2.616 1053 K HA 0.385 4.705 4.320 -0.000 0.000 0.255 1053 K C -0.338 176.261 176.600 -0.002 0.000 0.995 1053 K CA 0.298 56.586 56.287 0.001 0.000 0.860 1053 K CB 1.160 33.648 32.500 -0.020 0.000 1.264 1053 K HN 0.569 nan 8.250 nan 0.000 0.451 1054 G N 2.494 111.297 108.800 0.006 0.000 2.198 1054 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.260 1054 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.260 1054 G C 0.909 175.809 174.900 0.001 0.000 1.025 1054 G CA 0.905 46.006 45.100 0.003 0.000 0.769 1054 G HN 1.876 nan 8.290 nan 0.000 0.507 1055 G N -1.585 107.217 108.800 0.004 0.000 2.176 1055 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.253 1055 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.253 1055 G C 0.141 175.037 174.900 -0.006 0.000 0.979 1055 G CA 0.937 46.036 45.100 -0.001 0.000 0.641 1055 G HN 2.166 nan 8.290 nan 0.000 0.530 1056 N N -0.934 117.761 118.700 -0.009 0.000 2.629 1056 N HA 0.628 5.368 4.740 -0.000 0.000 0.279 1056 N C -1.009 174.490 175.510 -0.018 0.000 1.344 1056 N CA -1.173 51.869 53.050 -0.015 0.000 0.789 1056 N CB 0.818 39.295 38.487 -0.017 0.000 1.508 1056 N HN -0.033 nan 8.380 nan 0.000 0.516 1057 N N 0.861 119.547 118.700 -0.024 0.000 2.439 1057 N HA 0.163 4.903 4.740 -0.000 0.000 0.249 1057 N C -1.052 174.436 175.510 -0.037 0.000 1.003 1057 N CA -0.437 52.596 53.050 -0.028 0.000 0.942 1057 N CB 0.898 39.365 38.487 -0.034 0.000 1.115 1057 N HN 0.408 nan 8.380 nan 0.000 0.505 1058 K N 2.110 122.483 120.400 -0.046 0.000 2.312 1058 K HA 0.242 4.562 4.320 -0.000 0.000 0.287 1058 K C -0.084 176.469 176.600 -0.079 0.000 1.062 1058 K CA -0.484 55.762 56.287 -0.067 0.000 0.934 1058 K CB 1.017 33.463 32.500 -0.089 0.000 1.027 1058 K HN 0.355 nan 8.250 nan 0.000 0.478 1059 L N 5.649 126.827 121.223 -0.075 0.000 2.268 1059 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 1059 L C 0.283 177.084 176.870 -0.115 0.000 1.064 1059 L CA -0.168 54.625 54.840 -0.077 0.000 0.824 1059 L CB -0.208 41.818 42.059 -0.055 0.000 1.202 1059 L HN 0.464 nan 8.230 nan 0.000 0.433 1060 I N 3.376 123.854 120.570 -0.153 0.000 2.406 1060 I HA 0.291 4.460 4.170 -0.000 0.000 0.290 1060 I C 0.139 176.147 176.117 -0.181 0.000 0.999 1060 I CA -0.841 60.316 61.300 -0.239 0.000 1.124 1060 I CB 2.214 39.945 38.000 -0.448 0.000 1.289 1060 I HN 0.434 nan 8.210 nan 0.000 0.441 1061 K N 6.765 127.033 120.400 -0.220 0.000 2.201 1061 K HA 0.518 4.837 4.320 -0.000 0.000 0.278 1061 K C -0.920 175.482 176.600 -0.330 0.000 1.027 1061 K CA -0.147 55.941 56.287 -0.332 0.000 0.909 1061 K CB 0.791 32.943 32.500 -0.581 0.000 1.062 1061 K HN 0.533 nan 8.250 nan 0.000 0.465 1062 I N 6.491 126.965 120.570 -0.159 0.000 2.307 1062 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 1062 I C -0.515 175.577 176.117 -0.042 0.000 1.054 1062 I CA -0.635 60.672 61.300 0.011 0.000 1.218 1062 I CB 0.160 38.267 38.000 0.179 0.000 1.398 1062 I HN 0.520 nan 8.210 nan 0.000 0.475 1063 F N 4.270 124.306 119.950 0.144 0.000 2.444 1063 F HA 0.192 4.719 4.527 -0.000 0.000 0.331 1063 F C 0.698 176.545 175.800 0.079 0.000 1.167 1063 F CA 0.131 58.168 58.000 0.062 0.000 1.262 1063 F CB 0.325 39.333 39.000 0.013 0.000 1.196 1063 F HN 0.413 nan 8.300 nan 0.000 0.583 1064 H N 2.026 121.094 119.070 -0.003 0.000 3.177 1064 H HA 0.580 5.136 4.556 -0.000 0.000 0.314 1064 H C -1.317 173.884 175.328 -0.212 0.000 1.059 1064 H CA -0.988 54.905 56.048 -0.259 0.000 1.515 1064 H CB 0.392 30.040 29.762 -0.191 0.000 1.672 1064 H HN 0.597 nan 8.280 nan 0.000 0.514 1065 R N 2.820 123.163 120.500 -0.261 0.000 2.774 1065 R HA 0.344 4.683 4.340 -0.000 0.000 0.272 1065 R C -0.049 176.143 176.300 -0.179 0.000 1.000 1065 R CA -0.261 55.702 56.100 -0.228 0.000 0.906 1065 R CB 1.340 31.571 30.300 -0.115 0.000 1.227 1065 R HN 0.764 nan 8.270 nan 0.000 0.468 1066 D N 0.207 120.528 120.400 -0.132 0.000 3.771 1066 D HA -0.244 4.396 4.640 -0.000 0.000 0.145 1066 D C 0.483 176.724 176.300 -0.098 0.000 0.892 1066 D CA 2.292 56.240 54.000 -0.085 0.000 1.080 1066 D CB -0.763 40.011 40.800 -0.044 0.000 0.498 1066 D HN 0.730 nan 8.370 nan 0.000 0.499 1067 G N 0.400 109.184 108.800 -0.026 0.000 3.774 1067 G HA2 0.277 4.237 3.960 -0.000 0.000 0.287 1067 G HA3 0.277 4.237 3.960 -0.000 0.000 0.287 1067 G C 0.164 175.108 174.900 0.072 0.000 1.030 1067 G CA -0.113 45.019 45.100 0.053 0.000 0.824 1067 G HN 0.019 nan 8.290 nan 0.000 0.518 1068 K N -0.015 120.373 120.400 -0.020 0.000 2.306 1068 K HA 0.641 4.961 4.320 -0.000 0.000 0.236 1068 K C -1.498 175.003 176.600 -0.165 0.000 1.013 1068 K CA -0.783 55.520 56.287 0.026 0.000 0.857 1068 K CB 1.666 34.201 32.500 0.059 0.000 1.214 1068 K HN 0.100 nan 8.250 nan 0.000 0.449 1069 Y N -1.382 119.048 120.300 0.217 0.000 2.545 1069 Y HA 0.639 5.189 4.550 0.000 0.000 0.348 1069 Y C 0.503 176.500 175.900 0.162 0.000 1.002 1069 Y CA -0.542 57.665 58.100 0.179 0.000 1.039 1069 Y CB 2.852 41.364 38.460 0.085 0.000 1.271 1069 Y HN 0.768 nan 8.280 nan 0.000 0.467 1070 G N 0.284 109.209 108.800 0.208 0.000 2.338 1070 G HA2 0.219 4.178 3.960 -0.000 0.000 0.295 1070 G HA3 0.219 4.178 3.960 -0.000 0.000 0.295 1070 G C -0.863 174.078 174.900 0.067 0.000 1.461 1070 G CA -0.850 44.274 45.100 0.041 0.000 0.817 1070 G HN 0.529 nan 8.290 nan 0.000 0.556 1071 F N 0.855 120.866 119.950 0.102 0.000 2.512 1071 F HA 0.312 4.839 4.527 -0.001 0.000 0.296 1071 F C 1.696 177.688 175.800 0.321 0.000 1.110 1071 F CA 0.856 58.872 58.000 0.027 0.000 1.446 1071 F CB 0.526 39.204 39.000 -0.536 0.000 1.092 1071 F HN 0.645 nan 8.300 nan 0.000 0.554 1072 S N -2.182 113.771 115.700 0.422 0.000 2.661 1072 S HA 0.176 4.645 4.470 -0.000 0.000 0.268 1072 S C -1.578 173.108 174.600 0.143 0.000 1.162 1072 S CA -1.247 57.098 58.200 0.241 0.000 0.817 1072 S CB 1.401 64.787 63.200 0.309 0.000 1.141 1072 S HN -0.127 nan 8.310 nan 0.000 0.477 1073 D N 2.854 123.277 120.400 0.038 0.000 2.371 1073 D HA 0.485 5.125 4.640 -0.000 0.000 0.256 1073 D C -1.796 174.543 176.300 0.065 0.000 1.193 1073 D CA -0.341 53.670 54.000 0.018 0.000 0.881 1073 D CB 0.605 41.388 40.800 -0.029 0.000 1.143 1073 D HN 0.492 nan 8.370 nan 0.000 0.473 1074 P HA 0.331 nan 4.420 nan 0.000 0.287 1074 P C -0.673 176.682 177.300 0.091 0.000 1.270 1074 P CA -0.673 62.456 63.100 0.047 0.000 0.844 1074 P CB 1.080 32.793 31.700 0.022 0.000 1.068 1075 L N 1.949 123.216 121.223 0.073 0.000 2.278 1075 L HA 0.271 4.611 4.340 -0.000 0.000 0.287 1075 L C 1.333 178.256 176.870 0.089 0.000 1.072 1075 L CA -0.038 54.873 54.840 0.118 0.000 0.819 1075 L CB 0.693 42.805 42.059 0.087 0.000 1.176 1075 L HN 0.603 nan 8.230 nan 0.000 0.435 1076 T N -1.828 112.789 114.554 0.105 0.000 3.016 1076 T HA 0.256 4.606 4.350 -0.000 0.000 0.271 1076 T C 0.222 174.840 174.700 -0.137 0.000 0.968 1076 T CA -0.201 61.859 62.100 -0.066 0.000 0.891 1076 T CB 0.032 68.774 68.868 -0.210 0.000 1.149 1076 T HN 0.069 nan 8.240 nan 0.000 0.524 1077 F N 2.244 122.224 119.950 0.051 0.000 2.394 1077 F HA 0.557 5.084 4.527 -0.001 0.000 0.340 1077 F C 1.569 177.465 175.800 0.160 0.000 1.105 1077 F CA -0.856 57.183 58.000 0.064 0.000 1.124 1077 F CB 1.640 40.657 39.000 0.028 0.000 1.145 1077 F HN -0.046 nan 8.300 nan 0.000 0.505 1078 S N 0.304 116.170 115.700 0.278 0.000 2.496 1078 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 1078 S C 0.410 175.184 174.600 0.291 0.000 0.996 1078 S CA 0.507 58.862 58.200 0.259 0.000 0.927 1078 S CB -0.198 63.088 63.200 0.143 0.000 0.774 1078 S HN 0.653 nan 8.310 nan 0.000 0.524 1079 S N -0.740 115.062 115.700 0.170 0.000 2.618 1079 S HA 0.499 4.969 4.470 -0.000 0.000 0.277 1079 S C 0.696 175.099 174.600 -0.329 0.000 1.138 1079 S CA -0.807 57.304 58.200 -0.148 0.000 0.844 1079 S CB 1.424 64.565 63.200 -0.098 0.000 1.127 1079 S HN -0.130 nan 8.310 nan 0.000 0.474 1080 V N 1.587 121.098 119.914 -0.671 0.000 2.490 1080 V HA -0.139 3.980 4.120 -0.000 0.000 0.250 1080 V C 2.606 178.628 176.094 -0.120 0.000 1.061 1080 V CA 1.868 63.892 62.300 -0.461 0.000 1.064 1080 V CB -1.106 30.371 31.823 -0.576 0.000 0.670 1080 V HN 0.912 nan 8.190 nan 0.000 0.461 1081 V N -1.195 118.720 119.914 0.002 0.000 2.548 1081 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 1081 V C 2.211 178.381 176.094 0.127 0.000 1.055 1081 V CA 2.155 64.597 62.300 0.238 0.000 1.065 1081 V CB -0.617 31.289 31.823 0.139 0.000 0.681 1081 V HN 0.608 nan 8.190 nan 0.000 0.462 1082 E N 0.160 120.397 120.200 0.062 0.000 2.077 1082 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 1082 E C 2.099 178.745 176.600 0.076 0.000 0.989 1082 E CA 1.733 58.209 56.400 0.126 0.000 0.800 1082 E CB -0.148 29.670 29.700 0.196 0.000 0.746 1082 E HN 0.586 nan 8.360 nan 0.000 0.452 1083 L N 1.082 122.185 121.223 -0.200 0.000 2.005 1083 L HA -0.168 4.171 4.340 -0.000 0.000 0.207 1083 L C 2.160 178.793 176.870 -0.396 0.000 1.072 1083 L CA 1.529 55.885 54.840 -0.806 0.000 0.744 1083 L CB -0.596 40.945 42.059 -0.862 0.000 0.895 1083 L HN 0.211 nan 8.230 nan 0.000 0.433 1084 I N 0.291 120.691 120.570 -0.284 0.000 2.226 1084 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 1084 I C 2.242 178.235 176.117 -0.207 0.000 1.100 1084 I CA 1.161 62.264 61.300 -0.330 0.000 1.374 1084 I CB -1.633 35.955 38.000 -0.687 0.000 1.057 1084 I HN 0.397 nan 8.210 nan 0.000 0.413 1085 N N 0.098 118.762 118.700 -0.061 0.000 2.166 1085 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 1085 N C 1.877 177.372 175.510 -0.026 0.000 1.019 1085 N CA 1.226 54.282 53.050 0.010 0.000 0.856 1085 N CB -0.562 37.980 38.487 0.092 0.000 0.993 1085 N HN 0.489 nan 8.380 nan 0.000 0.426 1086 H N -0.430 118.564 119.070 -0.127 0.000 2.267 1086 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 1086 H C 1.015 176.142 175.328 -0.334 0.000 1.080 1086 H CA 1.884 57.799 56.048 -0.221 0.000 1.278 1086 H CB -0.331 29.274 29.762 -0.262 0.000 1.365 1086 H HN 0.276 nan 8.280 nan 0.000 0.489 1087 Y N 0.364 120.683 120.300 0.033 0.000 2.553 1087 Y HA 0.025 4.574 4.550 -0.001 0.000 0.303 1087 Y C 1.956 177.744 175.900 -0.187 0.000 1.194 1087 Y CA -0.111 57.966 58.100 -0.038 0.000 1.305 1087 Y CB 0.173 38.646 38.460 0.021 0.000 1.045 1087 Y HN 0.173 nan 8.280 nan 0.000 0.514 1088 R N -0.150 120.267 120.500 -0.139 0.000 2.148 1088 R HA -0.049 4.291 4.340 -0.000 0.000 0.223 1088 R C 0.665 176.890 176.300 -0.125 0.000 1.088 1088 R CA 0.780 56.788 56.100 -0.153 0.000 0.985 1088 R CB -0.096 30.142 30.300 -0.103 0.000 0.880 1088 R HN 0.389 nan 8.270 nan 0.000 0.451 1089 N N 0.407 119.006 118.700 -0.167 0.000 2.187 1089 N HA 0.049 4.788 4.740 -0.000 0.000 0.212 1089 N C -0.613 174.800 175.510 -0.162 0.000 1.152 1089 N CA 0.159 53.111 53.050 -0.163 0.000 0.872 1089 N CB 1.241 39.615 38.487 -0.189 0.000 1.025 1089 N HN 0.237 nan 8.380 nan 0.000 0.514 1090 E N 0.761 120.887 120.200 -0.123 0.000 2.311 1090 E HA 0.116 4.466 4.350 -0.000 0.000 0.281 1090 E C -0.802 175.901 176.600 0.171 0.000 0.905 1090 E CA -0.281 56.107 56.400 -0.020 0.000 0.778 1090 E CB 1.858 31.488 29.700 -0.117 0.000 1.240 1090 E HN 0.091 nan 8.360 nan 0.000 0.410 1091 S N 3.093 118.874 115.700 0.135 0.000 2.576 1091 S HA 0.091 4.561 4.470 -0.000 0.000 0.272 1091 S C 0.811 175.547 174.600 0.227 0.000 1.352 1091 S CA -0.232 58.048 58.200 0.133 0.000 1.021 1091 S CB 0.472 63.713 63.200 0.069 0.000 0.887 1091 S HN 0.554 nan 8.310 nan 0.000 0.542 1092 L N 2.159 123.453 121.223 0.119 0.000 2.653 1092 L HA 0.271 4.611 4.340 -0.000 0.000 0.232 1092 L C 2.286 179.236 176.870 0.134 0.000 1.169 1092 L CA 0.274 55.178 54.840 0.107 0.000 0.951 1092 L CB -0.866 41.108 42.059 -0.141 0.000 1.181 1092 L HN 0.935 nan 8.230 nan 0.000 0.460 1093 A N -0.249 122.628 122.820 0.095 0.000 1.933 1093 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 1093 A C 2.167 179.775 177.584 0.039 0.000 1.175 1093 A CA 1.220 53.289 52.037 0.053 0.000 0.628 1093 A CB -0.162 18.861 19.000 0.038 0.000 0.814 1093 A HN 0.397 nan 8.150 nan 0.000 0.444 1094 Q N -1.460 118.347 119.800 0.011 0.000 2.500 1094 Q HA -0.095 4.244 4.340 -0.000 0.000 0.213 1094 Q C 1.170 177.060 176.000 -0.184 0.000 0.974 1094 Q CA 1.038 56.784 55.803 -0.096 0.000 0.918 1094 Q CB -0.391 28.259 28.738 -0.147 0.000 0.980 1094 Q HN 0.919 nan 8.270 nan 0.000 0.505 1095 Y N -0.373 119.934 120.300 0.012 0.000 2.436 1095 Y HA 0.135 4.684 4.550 -0.001 0.000 0.288 1095 Y C 0.934 176.818 175.900 -0.027 0.000 1.112 1095 Y CA 0.166 58.262 58.100 -0.006 0.000 1.220 1095 Y CB 0.711 39.135 38.460 -0.060 0.000 1.073 1095 Y HN 0.010 nan 8.280 nan 0.000 0.552 1096 N N -0.584 118.179 118.700 0.106 0.000 2.718 1096 N HA 0.081 4.821 4.740 -0.000 0.000 0.260 1096 N C -2.745 172.777 175.510 0.021 0.000 1.089 1096 N CA -1.214 51.862 53.050 0.044 0.000 1.021 1096 N CB 1.803 40.299 38.487 0.016 0.000 1.618 1096 N HN -0.243 nan 8.380 nan 0.000 0.554 1097 P HA -0.104 nan 4.420 nan 0.000 0.221 1097 P C 0.888 178.189 177.300 0.002 0.000 1.145 1097 P CA 0.894 63.998 63.100 0.008 0.000 0.795 1097 P CB 0.558 32.261 31.700 0.006 0.000 0.775 1098 K N -0.437 119.960 120.400 -0.004 0.000 2.365 1098 K HA 0.052 4.372 4.320 -0.000 0.000 0.199 1098 K C 1.141 177.729 176.600 -0.020 0.000 1.045 1098 K CA 0.550 56.830 56.287 -0.012 0.000 0.962 1098 K CB -0.109 32.380 32.500 -0.017 0.000 0.759 1098 K HN 0.307 nan 8.250 nan 0.000 0.469 1099 L N 3.104 124.313 121.223 -0.023 0.000 2.923 1099 L HA 0.074 4.414 4.340 -0.000 0.000 0.231 1099 L C -0.049 176.811 176.870 -0.017 0.000 1.300 1099 L CA -0.390 54.426 54.840 -0.039 0.000 1.184 1099 L CB 0.085 42.098 42.059 -0.076 0.000 1.511 1099 L HN 0.047 nan 8.230 nan 0.000 0.448 1100 D N 1.433 121.829 120.400 -0.007 0.000 2.845 1100 D HA 0.191 4.831 4.640 -0.000 0.000 0.235 1100 D C -0.032 176.267 176.300 -0.003 0.000 1.158 1100 D CA 0.019 54.021 54.000 0.003 0.000 0.990 1100 D CB 0.275 41.078 40.800 0.007 0.000 1.094 1100 D HN 0.156 nan 8.370 nan 0.000 0.486 1101 V N -2.742 117.164 119.914 -0.014 0.000 3.130 1101 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 1101 V C -0.348 175.726 176.094 -0.034 0.000 1.158 1101 V CA -1.316 60.967 62.300 -0.028 0.000 1.029 1101 V CB 2.086 33.884 31.823 -0.042 0.000 1.057 1101 V HN -0.014 nan 8.190 nan 0.000 0.436 1102 K N 1.293 121.658 120.400 -0.058 0.000 2.139 1102 K HA 0.684 5.004 4.320 -0.000 0.000 0.243 1102 K C -0.850 175.645 176.600 -0.176 0.000 0.983 1102 K CA -0.860 55.377 56.287 -0.084 0.000 0.890 1102 K CB 1.818 34.268 32.500 -0.083 0.000 1.090 1102 K HN 0.604 nan 8.250 nan 0.000 0.445 1103 L N 3.819 124.873 121.223 -0.282 0.000 2.505 1103 L HA 0.049 4.389 4.340 -0.000 0.000 0.279 1103 L C 0.957 177.667 176.870 -0.267 0.000 1.211 1103 L CA -0.041 54.481 54.840 -0.530 0.000 1.059 1103 L CB -0.651 40.694 42.059 -1.191 0.000 1.340 1103 L HN 0.533 nan 8.230 nan 0.000 0.447 1104 L N 2.182 123.272 121.223 -0.222 0.000 2.071 1104 L HA -0.011 4.329 4.340 -0.000 0.000 0.201 1104 L C 0.020 176.685 176.870 -0.341 0.000 1.076 1104 L CA 0.967 55.537 54.840 -0.451 0.000 0.755 1104 L CB -0.077 41.374 42.059 -1.012 0.000 0.915 1104 L HN 0.413 nan 8.230 nan 0.000 0.445 1105 Y N -0.035 120.430 120.300 0.275 0.000 2.388 1105 Y HA 0.400 4.949 4.550 -0.001 0.000 0.328 1105 Y C -2.409 173.508 175.900 0.029 0.000 0.963 1105 Y CA -3.937 54.261 58.100 0.165 0.000 1.240 1105 Y CB 0.069 38.584 38.460 0.092 0.000 1.118 1105 Y HN -0.095 nan 8.280 nan 0.000 0.484 1106 P HA 0.115 nan 4.420 nan 0.000 0.281 1106 P C -0.464 176.767 177.300 -0.116 0.000 1.252 1106 P CA -0.327 62.514 63.100 -0.431 0.000 0.778 1106 P CB 1.093 32.741 31.700 -0.087 0.000 0.895 1107 V N 3.341 123.177 119.914 -0.130 0.000 2.370 1107 V HA 0.091 4.210 4.120 -0.000 0.000 0.257 1107 V C 0.923 177.220 176.094 0.339 0.000 1.064 1107 V CA 0.275 62.639 62.300 0.106 0.000 0.975 1107 V CB 0.030 31.867 31.823 0.025 0.000 1.067 1107 V HN 0.545 nan 8.190 nan 0.000 0.485 1108 S N 4.746 120.577 115.700 0.219 0.000 2.465 1108 S HA 0.223 4.693 4.470 -0.000 0.000 0.279 1108 S C 1.330 175.871 174.600 -0.097 0.000 1.201 1108 S CA -0.803 57.427 58.200 0.050 0.000 1.053 1108 S CB 0.508 63.743 63.200 0.059 0.000 0.953 1108 S HN 0.882 nan 8.310 nan 0.000 0.488 1109 K N 3.991 123.958 120.400 -0.722 0.000 2.442 1109 K HA -0.090 4.229 4.320 -0.000 0.000 0.198 1109 K C 0.346 176.543 176.600 -0.670 0.000 1.042 1109 K CA 1.280 56.862 56.287 -1.174 0.000 0.958 1109 K CB -0.296 31.116 32.500 -1.812 0.000 0.766 1109 K HN 0.763 nan 8.250 nan 0.000 0.474 1110 Y N 0.819 120.985 120.300 -0.222 0.000 2.471 1110 Y HA 0.145 4.695 4.550 0.001 0.000 0.286 1110 Y C 0.714 176.578 175.900 -0.061 0.000 1.188 1110 Y CA -0.643 57.377 58.100 -0.133 0.000 1.286 1110 Y CB 0.391 38.784 38.460 -0.112 0.000 1.072 1110 Y HN 0.155 nan 8.280 nan 0.000 0.517 1111 Q N 0.000 119.829 119.800 0.048 0.000 2.315 1111 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1111 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 1111 Q CB 0.000 28.783 28.738 0.075 0.000 1.108 1111 Q HN 0.000 nan 8.270 nan 0.000 0.481