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 1jx7_1_F DATA FIRST_RESID 1002 DATA SEQUENCE QKIVIVANGA PYGSESLFNS LRLAIALREQ ESNLDLRLFL XSDAVTAGLR DATA SEQUENCE GQKPGEGYNI QQXLEILTAQ NVPVKLCKTC TDGRGISTLP LIDGVEIGTL DATA SEQUENCE VELAQWTLSA DKVLTF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1002 Q C 0.000 175.971 176.000 -0.048 0.000 1.003 1002 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 1002 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 1003 K N 4.313 124.683 120.400 -0.051 0.000 2.284 1003 K HA 0.484 4.804 4.320 0.000 0.000 0.287 1003 K C -0.579 175.986 176.600 -0.060 0.000 1.081 1003 K CA 0.159 56.405 56.287 -0.069 0.000 0.910 1003 K CB 0.712 33.171 32.500 -0.069 0.000 1.088 1003 K HN 0.412 nan 8.250 nan 0.000 0.478 1004 I N 3.202 123.730 120.570 -0.069 0.000 2.465 1004 I HA 0.290 4.460 4.170 0.000 0.000 0.291 1004 I C -0.724 175.363 176.117 -0.049 0.000 1.014 1004 I CA -1.225 60.046 61.300 -0.047 0.000 1.093 1004 I CB 2.025 40.004 38.000 -0.035 0.000 1.267 1004 I HN 0.179 nan 8.210 nan 0.000 0.431 1005 V N 7.212 127.121 119.914 -0.008 0.000 2.444 1005 V HA 0.472 4.592 4.120 0.000 0.000 0.294 1005 V C -0.052 176.092 176.094 0.082 0.000 1.022 1005 V CA -0.454 61.878 62.300 0.053 0.000 0.850 1005 V CB 2.050 33.954 31.823 0.135 0.000 0.992 1005 V HN 0.481 nan 8.190 nan 0.000 0.426 1006 I N 4.835 125.481 120.570 0.126 0.000 2.412 1006 I HA 0.533 4.703 4.170 0.000 0.000 0.296 1006 I C -0.724 175.516 176.117 0.204 0.000 0.987 1006 I CA -0.771 60.613 61.300 0.139 0.000 1.180 1006 I CB 2.084 40.175 38.000 0.152 0.000 1.340 1006 I HN 0.276 nan 8.210 nan 0.000 0.455 1007 V N 5.880 125.895 119.914 0.169 0.000 2.380 1007 V HA 0.510 4.630 4.120 0.000 0.000 0.286 1007 V C 0.215 176.426 176.094 0.195 0.000 1.015 1007 V CA -0.580 61.838 62.300 0.197 0.000 0.834 1007 V CB 1.308 33.206 31.823 0.124 0.000 1.009 1007 V HN 0.826 nan 8.190 nan 0.000 0.428 1008 A N 3.351 126.293 122.820 0.204 0.000 2.293 1008 A HA 0.704 5.024 4.320 0.000 0.000 0.302 1008 A C 0.559 178.227 177.584 0.139 0.000 1.119 1008 A CA -0.230 51.913 52.037 0.177 0.000 0.823 1008 A CB 0.761 19.835 19.000 0.124 0.000 1.097 1008 A HN 0.815 nan 8.150 nan 0.000 0.491 1009 N N -0.190 118.582 118.700 0.120 0.000 2.166 1009 N HA 0.171 4.911 4.740 0.000 0.000 0.222 1009 N C 0.654 176.207 175.510 0.072 0.000 1.282 1009 N CA 0.659 53.765 53.050 0.093 0.000 0.890 1009 N CB 0.574 39.114 38.487 0.088 0.000 1.114 1009 N HN 0.819 nan 8.380 nan 0.000 0.494 1010 G N -0.086 108.756 108.800 0.070 0.000 2.507 1010 G HA2 0.562 4.522 3.960 0.000 0.000 0.271 1010 G HA3 0.562 4.522 3.960 0.000 0.000 0.271 1010 G C -0.353 174.572 174.900 0.042 0.000 1.189 1010 G CA -0.183 44.950 45.100 0.055 0.000 0.859 1010 G HN 0.289 nan 8.290 nan 0.000 0.542 1011 A N 1.867 124.713 122.820 0.044 0.000 2.425 1011 A HA 0.604 4.924 4.320 0.000 0.000 0.249 1011 A C -2.123 175.481 177.584 0.033 0.000 1.084 1011 A CA -1.019 51.044 52.037 0.043 0.000 0.781 1011 A CB 0.237 19.270 19.000 0.056 0.000 1.019 1011 A HN 0.476 nan 8.150 nan 0.000 0.490 1012 P HA 0.252 nan 4.420 nan 0.000 0.268 1012 P C -0.447 176.842 177.300 -0.018 0.000 1.204 1012 P CA 0.633 63.654 63.100 -0.132 0.000 0.768 1012 P CB -0.022 31.571 31.700 -0.179 0.000 0.842 1013 Y N 0.882 121.274 120.300 0.154 0.000 4.138 1013 Y HA -0.306 4.244 4.550 0.000 0.000 0.347 1013 Y C 2.069 177.997 175.900 0.047 0.000 1.116 1013 Y CA 1.815 59.955 58.100 0.067 0.000 2.132 1013 Y CB -2.646 35.789 38.460 -0.042 0.000 0.967 1013 Y HN 0.509 nan 8.280 nan 0.000 0.470 1014 G N -0.544 108.359 108.800 0.170 0.000 2.408 1014 G HA2 0.212 4.173 3.960 0.000 0.000 0.217 1014 G HA3 0.212 4.173 3.960 0.000 0.000 0.217 1014 G C 0.598 175.556 174.900 0.097 0.000 1.150 1014 G CA 1.146 46.313 45.100 0.112 0.000 0.776 1014 G HN 0.875 nan 8.290 nan 0.000 0.542 1015 S N -1.918 113.845 115.700 0.105 0.000 2.579 1015 S HA 0.406 4.876 4.470 0.000 0.000 0.272 1015 S C 0.137 174.808 174.600 0.118 0.000 1.141 1015 S CA -0.537 57.721 58.200 0.097 0.000 0.843 1015 S CB 1.961 65.203 63.200 0.070 0.000 1.122 1015 S HN 0.112 nan 8.310 nan 0.000 0.468 1016 E N 0.873 121.142 120.200 0.115 0.000 2.409 1016 E HA -0.080 4.270 4.350 0.000 0.000 0.198 1016 E C 1.720 178.342 176.600 0.036 0.000 1.024 1016 E CA 0.740 57.221 56.400 0.135 0.000 0.861 1016 E CB -0.090 29.690 29.700 0.134 0.000 0.788 1016 E HN 0.590 nan 8.360 nan 0.000 0.521 1017 S N 1.042 116.751 115.700 0.016 0.000 2.369 1017 S HA -0.210 4.260 4.470 0.000 0.000 0.225 1017 S C 1.852 176.389 174.600 -0.105 0.000 1.043 1017 S CA 1.342 59.523 58.200 -0.033 0.000 1.074 1017 S CB -0.146 63.076 63.200 0.037 0.000 0.962 1017 S HN 0.404 nan 8.310 nan 0.000 0.433 1018 L N -0.313 120.884 121.223 -0.043 0.000 2.240 1018 L HA 0.107 4.447 4.340 0.000 0.000 0.211 1018 L C 2.096 178.888 176.870 -0.131 0.000 1.106 1018 L CA 1.140 55.939 54.840 -0.068 0.000 0.793 1018 L CB -0.369 41.674 42.059 -0.027 0.000 0.927 1018 L HN 0.455 nan 8.230 nan 0.000 0.446 1019 F N 1.148 120.916 119.950 -0.303 0.000 2.102 1019 F HA -0.217 4.310 4.527 0.000 0.000 0.298 1019 F C 2.276 177.824 175.800 -0.419 0.000 1.105 1019 F CA 1.739 59.448 58.000 -0.484 0.000 1.239 1019 F CB -0.520 38.004 39.000 -0.793 0.000 0.991 1019 F HN 0.160 nan 8.300 nan 0.000 0.474 1020 N N 0.394 118.757 118.700 -0.561 0.000 2.166 1020 N HA -0.179 4.561 4.740 0.000 0.000 0.186 1020 N C 2.171 177.233 175.510 -0.748 0.000 1.019 1020 N CA 1.630 54.263 53.050 -0.695 0.000 0.856 1020 N CB -0.754 37.392 38.487 -0.568 0.000 0.993 1020 N HN 0.488 nan 8.380 nan 0.000 0.426 1021 S N 0.560 115.821 115.700 -0.733 0.000 2.419 1021 S HA -0.008 4.462 4.470 0.000 0.000 0.233 1021 S C 2.025 176.481 174.600 -0.240 0.000 1.016 1021 S CA 0.562 58.458 58.200 -0.505 0.000 0.974 1021 S CB -0.402 62.702 63.200 -0.160 0.000 0.786 1021 S HN 0.241 nan 8.310 nan 0.000 0.492 1022 L N 0.133 121.174 121.223 -0.304 0.000 2.162 1022 L HA 0.187 4.527 4.340 0.000 0.000 0.205 1022 L C 3.096 179.800 176.870 -0.277 0.000 1.086 1022 L CA 0.614 55.318 54.840 -0.227 0.000 0.778 1022 L CB -0.324 41.617 42.059 -0.198 0.000 0.928 1022 L HN 0.233 nan 8.230 nan 0.000 0.446 1023 R N -0.063 120.157 120.500 -0.467 0.000 2.081 1023 R HA -0.140 4.200 4.340 0.000 0.000 0.235 1023 R C 2.229 178.380 176.300 -0.248 0.000 1.131 1023 R CA 1.103 56.947 56.100 -0.426 0.000 0.960 1023 R CB -0.297 29.629 30.300 -0.623 0.000 0.856 1023 R HN 0.240 nan 8.270 nan 0.000 0.436 1024 L N 0.591 121.675 121.223 -0.231 0.000 2.093 1024 L HA -0.090 4.250 4.340 0.000 0.000 0.208 1024 L C 2.129 178.971 176.870 -0.047 0.000 1.085 1024 L CA 1.799 56.581 54.840 -0.096 0.000 0.755 1024 L CB -0.843 41.210 42.059 -0.011 0.000 0.904 1024 L HN 0.190 nan 8.230 nan 0.000 0.435 1025 A N 0.514 123.301 122.820 -0.055 0.000 1.858 1025 A HA -0.211 4.109 4.320 0.000 0.000 0.216 1025 A C 2.171 179.731 177.584 -0.041 0.000 1.190 1025 A CA 1.780 53.802 52.037 -0.025 0.000 0.617 1025 A CB -0.692 18.295 19.000 -0.021 0.000 0.827 1025 A HN 0.450 nan 8.150 nan 0.000 0.443 1026 I N -0.195 120.336 120.570 -0.065 0.000 2.208 1026 I HA -0.305 3.865 4.170 0.000 0.000 0.245 1026 I C 2.956 179.045 176.117 -0.047 0.000 1.097 1026 I CA 1.121 62.389 61.300 -0.054 0.000 1.363 1026 I CB -0.394 37.566 38.000 -0.065 0.000 1.051 1026 I HN 0.386 nan 8.210 nan 0.000 0.413 1027 A N 0.915 123.701 122.820 -0.058 0.000 1.933 1027 A HA -0.146 4.174 4.320 0.000 0.000 0.218 1027 A C 2.300 179.866 177.584 -0.030 0.000 1.175 1027 A CA 1.274 53.284 52.037 -0.045 0.000 0.628 1027 A CB -0.762 18.205 19.000 -0.054 0.000 0.814 1027 A HN 0.366 nan 8.150 nan 0.000 0.444 1028 L N -1.136 120.072 121.223 -0.025 0.000 2.042 1028 L HA -0.173 4.167 4.340 0.000 0.000 0.210 1028 L C 2.781 179.639 176.870 -0.020 0.000 1.076 1028 L CA 1.146 55.976 54.840 -0.018 0.000 0.749 1028 L CB -0.402 41.650 42.059 -0.011 0.000 0.893 1028 L HN 0.255 nan 8.230 nan 0.000 0.432 1029 R N 0.054 120.540 120.500 -0.023 0.000 2.189 1029 R HA -0.104 4.237 4.340 0.000 0.000 0.223 1029 R C 1.962 178.250 176.300 -0.020 0.000 1.092 1029 R CA 0.876 56.963 56.100 -0.023 0.000 0.989 1029 R CB -0.184 30.102 30.300 -0.024 0.000 0.876 1029 R HN 0.520 nan 8.270 nan 0.000 0.457 1030 E N -0.156 120.033 120.200 -0.019 0.000 2.112 1030 E HA -0.112 4.238 4.350 0.000 0.000 0.190 1030 E C 1.876 178.468 176.600 -0.014 0.000 0.979 1030 E CA 0.484 56.875 56.400 -0.016 0.000 0.814 1030 E CB 0.240 29.930 29.700 -0.017 0.000 0.762 1030 E HN 0.188 nan 8.360 nan 0.000 0.460 1031 Q N 0.511 120.302 119.800 -0.015 0.000 2.084 1031 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 1031 Q C 0.152 176.143 176.000 -0.014 0.000 0.978 1031 Q CA 1.191 56.986 55.803 -0.013 0.000 0.844 1031 Q CB 0.124 28.854 28.738 -0.013 0.000 0.898 1031 Q HN 0.300 nan 8.270 nan 0.000 0.426 1032 E N 0.005 120.195 120.200 -0.016 0.000 2.409 1032 E HA 0.150 4.500 4.350 0.000 0.000 0.259 1032 E C -0.040 176.548 176.600 -0.019 0.000 0.932 1032 E CA -0.058 56.332 56.400 -0.017 0.000 0.809 1032 E CB 1.408 31.097 29.700 -0.018 0.000 1.341 1032 E HN 0.095 nan 8.360 nan 0.000 0.405 1033 S N 2.108 117.798 115.700 -0.017 0.000 2.547 1033 S HA -0.077 4.394 4.470 0.000 0.000 0.235 1033 S C 0.978 175.565 174.600 -0.022 0.000 0.980 1033 S CA 0.605 58.794 58.200 -0.018 0.000 0.941 1033 S CB -0.049 63.142 63.200 -0.015 0.000 0.763 1033 S HN 0.339 nan 8.310 nan 0.000 0.532 1034 N N 1.016 119.702 118.700 -0.023 0.000 2.405 1034 N HA 0.224 4.964 4.740 0.000 0.000 0.175 1034 N C 0.375 175.865 175.510 -0.035 0.000 1.051 1034 N CA -0.031 53.003 53.050 -0.027 0.000 0.899 1034 N CB -0.356 38.117 38.487 -0.023 0.000 1.000 1034 N HN 0.420 nan 8.380 nan 0.000 0.451 1035 L N 2.307 123.509 121.223 -0.035 0.000 2.747 1035 L HA -0.150 4.190 4.340 0.000 0.000 0.286 1035 L C 0.383 177.217 176.870 -0.060 0.000 1.216 1035 L CA 0.369 55.182 54.840 -0.044 0.000 0.930 1035 L CB 0.173 42.209 42.059 -0.040 0.000 1.216 1035 L HN 0.034 nan 8.230 nan 0.000 0.486 1036 D N 5.841 126.197 120.400 -0.073 0.000 2.508 1036 D HA 0.110 4.750 4.640 0.000 0.000 0.224 1036 D C -0.464 175.756 176.300 -0.132 0.000 1.171 1036 D CA -0.130 53.807 54.000 -0.105 0.000 1.006 1036 D CB 0.194 40.928 40.800 -0.110 0.000 1.073 1036 D HN 0.231 nan 8.370 nan 0.000 0.513 1037 L N 3.423 124.574 121.223 -0.119 0.000 2.289 1037 L HA 0.509 4.849 4.340 0.000 0.000 0.285 1037 L C -0.491 176.279 176.870 -0.167 0.000 1.049 1037 L CA -0.490 54.281 54.840 -0.114 0.000 0.804 1037 L CB 0.829 42.849 42.059 -0.064 0.000 1.195 1037 L HN 0.246 nan 8.230 nan 0.000 0.428 1038 R N 4.689 125.064 120.500 -0.208 0.000 2.686 1038 R HA 0.605 4.945 4.340 0.000 0.000 0.286 1038 R C -1.382 174.928 176.300 0.017 0.000 0.969 1038 R CA -0.861 55.059 56.100 -0.301 0.000 0.898 1038 R CB 2.476 32.169 30.300 -1.011 0.000 1.183 1038 R HN 0.436 nan 8.270 nan 0.000 0.456 1039 L N 3.422 124.754 121.223 0.183 0.000 2.341 1039 L HA 0.522 4.863 4.340 0.000 0.000 0.278 1039 L C -1.346 175.812 176.870 0.481 0.000 1.005 1039 L CA -0.448 54.566 54.840 0.290 0.000 0.818 1039 L CB 1.450 43.597 42.059 0.147 0.000 1.259 1039 L HN 0.600 nan 8.230 nan 0.000 0.418 1040 F N 4.464 124.584 119.950 0.283 0.000 2.518 1040 F HA 0.573 5.100 4.527 0.000 0.000 0.323 1040 F C -0.638 175.211 175.800 0.082 0.000 1.129 1040 F CA -0.490 57.603 58.000 0.156 0.000 0.920 1040 F CB 1.423 40.468 39.000 0.075 0.000 1.160 1040 F HN 0.257 nan 8.300 nan 0.000 0.440 1044 D N 2.369 122.790 120.400 0.035 0.000 2.271 1044 D HA 0.064 4.704 4.640 0.000 0.000 0.207 1044 D C 1.868 178.187 176.300 0.032 0.000 0.983 1044 D CA 1.537 55.557 54.000 0.034 0.000 0.878 1044 D CB -0.668 40.155 40.800 0.038 0.000 0.920 1044 D HN 0.648 nan 8.370 nan 0.000 0.479 1045 A N 0.424 123.263 122.820 0.033 0.000 2.066 1045 A HA -0.047 4.273 4.320 0.000 0.000 0.218 1045 A C 2.432 180.021 177.584 0.009 0.000 1.157 1045 A CA 0.337 52.388 52.037 0.024 0.000 0.670 1045 A CB -0.423 18.600 19.000 0.038 0.000 0.804 1045 A HN 0.132 nan 8.150 nan 0.000 0.453 1046 V N 1.044 120.959 119.914 0.003 0.000 2.439 1046 V HA -0.285 3.835 4.120 0.000 0.000 0.253 1046 V C 2.889 178.980 176.094 -0.005 0.000 1.074 1046 V CA 2.472 64.762 62.300 -0.016 0.000 1.076 1046 V CB -1.232 30.581 31.823 -0.018 0.000 0.664 1046 V HN 0.859 nan 8.190 nan 0.000 0.461 1047 T N -2.089 112.473 114.554 0.012 0.000 3.072 1047 T HA 0.031 4.381 4.350 0.000 0.000 0.266 1047 T C 1.764 176.485 174.700 0.035 0.000 1.127 1047 T CA 0.967 63.083 62.100 0.026 0.000 1.107 1047 T CB -0.226 68.666 68.868 0.040 0.000 0.910 1047 T HN 0.476 nan 8.240 nan 0.000 0.513 1048 A N 1.704 124.535 122.820 0.019 0.000 2.015 1048 A HA 0.290 4.611 4.320 0.000 0.000 0.219 1048 A C 2.516 180.114 177.584 0.022 0.000 1.163 1048 A CA 1.132 53.177 52.037 0.014 0.000 0.646 1048 A CB -1.318 17.673 19.000 -0.016 0.000 0.806 1048 A HN 0.600 nan 8.150 nan 0.000 0.448 1049 G N -0.824 107.982 108.800 0.009 0.000 2.776 1049 G HA2 0.255 4.215 3.960 0.000 0.000 0.209 1049 G HA3 0.255 4.215 3.960 0.000 0.000 0.209 1049 G C 0.524 175.434 174.900 0.018 0.000 1.145 1049 G CA -0.198 44.906 45.100 0.007 0.000 0.791 1049 G HN 0.414 nan 8.290 nan 0.000 0.530 1050 L N 0.023 121.264 121.223 0.031 0.000 2.436 1050 L HA 0.361 4.701 4.340 0.000 0.000 0.265 1050 L C 0.962 177.856 176.870 0.041 0.000 1.168 1050 L CA -0.728 54.131 54.840 0.033 0.000 0.815 1050 L CB 1.038 43.120 42.059 0.039 0.000 1.109 1050 L HN 0.101 nan 8.230 nan 0.000 0.462 1051 R N 0.674 121.193 120.500 0.032 0.000 2.573 1051 R HA 0.487 4.827 4.340 0.000 0.000 0.272 1051 R C 0.462 176.781 176.300 0.031 0.000 1.009 1051 R CA 0.473 56.592 56.100 0.032 0.000 1.059 1051 R CB 1.183 31.496 30.300 0.023 0.000 1.112 1051 R HN 0.802 nan 8.270 nan 0.000 0.517 1052 G N 1.662 110.480 108.800 0.031 0.000 2.134 1052 G HA2 -0.224 3.736 3.960 0.000 0.000 0.209 1052 G HA3 -0.224 3.736 3.960 0.000 0.000 0.209 1052 G C -0.385 174.529 174.900 0.024 0.000 0.993 1052 G CA -0.260 44.853 45.100 0.022 0.000 0.669 1052 G HN 0.580 nan 8.290 nan 0.000 0.519 1053 Q N 0.263 120.091 119.800 0.047 0.000 2.296 1053 Q HA 0.419 4.759 4.340 0.000 0.000 0.263 1053 Q C 0.188 176.204 176.000 0.027 0.000 1.026 1053 Q CA 0.405 56.243 55.803 0.059 0.000 0.912 1053 Q CB 0.357 29.185 28.738 0.151 0.000 1.198 1053 Q HN 0.590 nan 8.270 nan 0.000 0.407 1054 K N 1.731 122.113 120.400 -0.030 0.000 2.687 1054 K HA 0.428 4.749 4.320 0.000 0.000 0.197 1054 K C -2.794 173.736 176.600 -0.116 0.000 1.049 1054 K CA -1.574 54.684 56.287 -0.048 0.000 1.030 1054 K CB 0.672 33.149 32.500 -0.039 0.000 1.261 1054 K HN 0.190 nan 8.250 nan 0.000 0.565 1055 P HA 0.054 nan 4.420 nan 0.000 0.264 1055 P C 1.053 178.240 177.300 -0.189 0.000 1.193 1055 P CA -0.111 62.825 63.100 -0.273 0.000 0.763 1055 P CB 1.223 32.776 31.700 -0.245 0.000 0.810 1056 G N 1.973 110.650 108.800 -0.206 0.000 2.442 1056 G HA2 -0.150 3.810 3.960 0.000 0.000 0.219 1056 G HA3 -0.150 3.810 3.960 0.000 0.000 0.219 1056 G C 0.453 175.280 174.900 -0.121 0.000 1.141 1056 G CA 0.861 45.876 45.100 -0.142 0.000 0.763 1056 G HN 0.719 nan 8.290 nan 0.000 0.554 1057 E N -2.065 118.045 120.200 -0.150 0.000 2.315 1057 E HA 0.438 4.788 4.350 0.000 0.000 0.256 1057 E C 0.377 176.876 176.600 -0.168 0.000 1.148 1057 E CA 0.141 56.468 56.400 -0.122 0.000 0.898 1057 E CB 0.187 29.826 29.700 -0.101 0.000 1.708 1057 E HN 1.226 nan 8.360 nan 0.000 0.473 1058 G N 0.101 108.818 108.800 -0.139 0.000 2.692 1058 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 1058 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 1058 G C -0.165 174.646 174.900 -0.148 0.000 1.340 1058 G CA 0.438 45.425 45.100 -0.189 0.000 0.896 1058 G HN 1.039 nan 8.290 nan 0.000 0.570 1059 Y N -0.453 119.785 120.300 -0.103 0.000 2.426 1059 Y HA 0.538 5.088 4.550 0.000 0.000 0.344 1059 Y C 0.526 176.496 175.900 0.117 0.000 1.256 1059 Y CA -0.796 57.285 58.100 -0.032 0.000 1.451 1059 Y CB 0.498 38.835 38.460 -0.205 0.000 1.342 1059 Y HN 0.794 nan 8.280 nan 0.000 0.600 1060 N N 2.495 121.418 118.700 0.372 0.000 2.518 1060 N HA 0.297 5.037 4.740 0.000 0.000 0.254 1060 N C -0.036 175.677 175.510 0.338 0.000 0.979 1060 N CA -0.460 52.795 53.050 0.340 0.000 0.930 1060 N CB 0.501 39.102 38.487 0.191 0.000 1.152 1060 N HN 0.874 nan 8.380 nan 0.000 0.505 1061 I N 1.955 122.722 120.570 0.328 0.000 2.361 1061 I HA -0.270 3.900 4.170 0.000 0.000 0.251 1061 I C 2.353 178.536 176.117 0.109 0.000 1.133 1061 I CA 1.051 62.428 61.300 0.129 0.000 1.413 1061 I CB -0.019 37.890 38.000 -0.152 0.000 1.073 1061 I HN 0.753 nan 8.210 nan 0.000 0.424 1062 Q N 0.785 120.672 119.800 0.145 0.000 2.016 1062 Q HA -0.222 4.118 4.340 0.000 0.000 0.200 1062 Q C 1.458 177.507 176.000 0.081 0.000 0.978 1062 Q CA 1.102 56.965 55.803 0.100 0.000 0.833 1062 Q CB 0.033 28.833 28.738 0.103 0.000 0.895 1062 Q HN 0.448 nan 8.270 nan 0.000 0.427 1066 E N 1.084 121.300 120.200 0.027 0.000 2.072 1066 E HA -0.074 4.276 4.350 0.000 0.000 0.191 1066 E C 1.956 178.567 176.600 0.018 0.000 0.985 1066 E CA 1.396 57.810 56.400 0.024 0.000 0.801 1066 E CB 0.202 29.920 29.700 0.030 0.000 0.750 1066 E HN 0.431 nan 8.360 nan 0.000 0.452 1067 I N 0.830 121.412 120.570 0.019 0.000 2.700 1067 I HA -0.240 3.930 4.170 0.000 0.000 0.261 1067 I C 1.946 178.065 176.117 0.004 0.000 1.219 1067 I CA 0.771 62.078 61.300 0.012 0.000 1.463 1067 I CB -0.005 38.003 38.000 0.013 0.000 1.092 1067 I HN 0.161 nan 8.210 nan 0.000 0.452 1068 L N -0.207 121.018 121.223 0.004 0.000 2.200 1068 L HA -0.090 4.250 4.340 0.000 0.000 0.200 1068 L C 2.729 179.600 176.870 0.001 0.000 1.072 1068 L CA 1.397 56.236 54.840 -0.001 0.000 0.787 1068 L CB -0.582 41.476 42.059 -0.001 0.000 0.957 1068 L HN 0.299 nan 8.230 nan 0.000 0.459 1069 T N -2.368 112.191 114.554 0.008 0.000 2.929 1069 T HA -0.090 4.260 4.350 0.000 0.000 0.271 1069 T C 1.796 176.500 174.700 0.007 0.000 1.085 1069 T CA 0.877 62.983 62.100 0.009 0.000 1.125 1069 T CB -0.266 68.611 68.868 0.014 0.000 0.874 1069 T HN 0.279 nan 8.240 nan 0.000 0.494 1070 A N 1.997 124.821 122.820 0.006 0.000 1.930 1070 A HA -0.053 4.268 4.320 0.000 0.000 0.217 1070 A C 2.333 179.917 177.584 0.001 0.000 1.175 1070 A CA 1.084 53.123 52.037 0.005 0.000 0.627 1070 A CB -0.540 18.464 19.000 0.006 0.000 0.815 1070 A HN 0.680 nan 8.150 nan 0.000 0.443 1071 Q N -0.764 119.034 119.800 -0.003 0.000 2.403 1071 Q HA 0.060 4.400 4.340 0.000 0.000 0.203 1071 Q C -0.431 175.562 176.000 -0.011 0.000 0.932 1071 Q CA 0.273 56.071 55.803 -0.008 0.000 0.945 1071 Q CB 0.128 28.859 28.738 -0.011 0.000 1.045 1071 Q HN 0.679 nan 8.270 nan 0.000 0.511 1072 N N -0.776 117.919 118.700 -0.008 0.000 2.990 1072 N HA -0.113 4.627 4.740 0.000 0.000 0.247 1072 N C -0.994 174.504 175.510 -0.019 0.000 1.096 1072 N CA 0.348 53.392 53.050 -0.010 0.000 0.797 1072 N CB -1.605 36.874 38.487 -0.013 0.000 1.114 1072 N HN 0.024 nan 8.380 nan 0.000 0.549 1073 V N 2.234 122.138 119.914 -0.017 0.000 2.381 1073 V HA 0.153 4.273 4.120 0.000 0.000 0.257 1073 V C -1.737 174.352 176.094 -0.008 0.000 1.057 1073 V CA -0.790 61.494 62.300 -0.027 0.000 1.013 1073 V CB 0.461 32.273 31.823 -0.020 0.000 1.069 1073 V HN -0.035 nan 8.190 nan 0.000 0.484 1074 P HA 0.013 nan 4.420 nan 0.000 0.258 1074 P C -0.597 176.779 177.300 0.126 0.000 1.172 1074 P CA 0.450 63.579 63.100 0.049 0.000 0.762 1074 P CB 0.293 31.997 31.700 0.007 0.000 0.764 1075 V N 5.792 125.780 119.914 0.123 0.000 2.376 1075 V HA 0.313 4.433 4.120 0.000 0.000 0.287 1075 V C 0.125 176.253 176.094 0.057 0.000 1.015 1075 V CA -0.519 61.844 62.300 0.105 0.000 0.834 1075 V CB 1.480 33.330 31.823 0.044 0.000 1.001 1075 V HN 0.342 nan 8.190 nan 0.000 0.428 1076 K N 5.308 125.705 120.400 -0.004 0.000 2.292 1076 K HA 0.641 4.961 4.320 0.000 0.000 0.257 1076 K C -0.945 175.296 176.600 -0.599 0.000 0.940 1076 K CA -0.504 55.621 56.287 -0.270 0.000 0.811 1076 K CB 2.714 35.021 32.500 -0.321 0.000 1.120 1076 K HN 0.519 nan 8.250 nan 0.000 0.428 1077 L N 1.886 122.857 121.223 -0.419 0.000 2.275 1077 L HA 0.305 4.645 4.340 0.000 0.000 0.288 1077 L C 0.545 177.180 176.870 -0.392 0.000 1.046 1077 L CA -0.997 53.619 54.840 -0.373 0.000 0.805 1077 L CB 1.537 43.492 42.059 -0.174 0.000 1.193 1077 L HN 0.614 nan 8.230 nan 0.000 0.426 1078 C N 3.922 123.004 119.300 -0.363 0.000 2.592 1078 C HA -0.033 4.427 4.460 0.000 0.000 0.408 1078 C C 1.961 176.920 174.990 -0.051 0.000 1.436 1078 C CA -0.277 58.674 59.018 -0.112 0.000 1.595 1078 C CB -0.235 27.558 27.740 0.089 0.000 2.487 1078 C HN 0.984 nan 8.230 nan 0.000 0.610 1079 K N 3.411 123.796 120.400 -0.026 0.000 2.059 1079 K HA -0.182 4.139 4.320 0.000 0.000 0.212 1079 K C 2.078 178.675 176.600 -0.005 0.000 1.050 1079 K CA 2.941 59.218 56.287 -0.017 0.000 0.927 1079 K CB -0.284 32.212 32.500 -0.006 0.000 0.714 1079 K HN 0.937 nan 8.250 nan 0.000 0.447 1080 T N -1.737 112.822 114.554 0.008 0.000 2.746 1080 T HA -0.162 4.188 4.350 0.000 0.000 0.267 1080 T C 2.256 176.961 174.700 0.008 0.000 1.039 1080 T CA 1.425 63.530 62.100 0.009 0.000 1.142 1080 T CB -1.087 67.790 68.868 0.015 0.000 0.866 1080 T HN 0.352 nan 8.240 nan 0.000 0.444 1081 C N 2.507 121.814 119.300 0.011 0.000 2.440 1081 C HA 0.010 4.470 4.460 0.000 0.000 0.278 1081 C C 3.338 178.328 174.990 0.000 0.000 1.295 1081 C CA 1.028 60.052 59.018 0.010 0.000 1.738 1081 C CB -1.616 26.134 27.740 0.016 0.000 1.987 1081 C HN 0.844 nan 8.230 nan 0.000 0.492 1082 T N -0.422 114.125 114.554 -0.011 0.000 2.777 1082 T HA -0.145 4.205 4.350 0.000 0.000 0.266 1082 T C 1.179 175.876 174.700 -0.006 0.000 1.040 1082 T CA 1.874 63.966 62.100 -0.013 0.000 1.141 1082 T CB -0.449 68.403 68.868 -0.026 0.000 0.868 1082 T HN 0.367 nan 8.240 nan 0.000 0.444 1083 D N 2.138 122.535 120.400 -0.005 0.000 2.087 1083 D HA -0.020 4.620 4.640 0.000 0.000 0.192 1083 D C 2.472 178.773 176.300 0.001 0.000 0.993 1083 D CA 1.648 55.647 54.000 -0.002 0.000 0.828 1083 D CB -1.154 39.646 40.800 -0.001 0.000 0.968 1083 D HN 0.563 nan 8.370 nan 0.000 0.448 1084 G N -0.039 108.763 108.800 0.003 0.000 2.527 1084 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 1084 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 1084 G C 1.505 176.409 174.900 0.006 0.000 1.117 1084 G CA 0.410 45.513 45.100 0.005 0.000 0.759 1084 G HN 0.248 nan 8.290 nan 0.000 0.556 1085 R N -1.172 119.332 120.500 0.006 0.000 2.404 1085 R HA 0.309 4.649 4.340 0.000 0.000 0.237 1085 R C 1.502 177.806 176.300 0.006 0.000 0.907 1085 R CA 0.396 56.501 56.100 0.008 0.000 1.063 1085 R CB 0.605 30.910 30.300 0.010 0.000 1.134 1085 R HN 0.233 nan 8.270 nan 0.000 0.529 1086 G N 1.400 110.203 108.800 0.004 0.000 2.198 1086 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 1086 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 1086 G C 0.400 175.302 174.900 0.003 0.000 1.042 1086 G CA 0.008 45.110 45.100 0.003 0.000 0.791 1086 G HN 0.205 nan 8.290 nan 0.000 0.502 1087 I N 0.577 121.147 120.570 0.001 0.000 3.462 1087 I HA 0.114 4.284 4.170 0.000 0.000 0.290 1087 I C 2.439 178.553 176.117 -0.006 0.000 1.236 1087 I CA 1.662 62.961 61.300 -0.001 0.000 1.418 1087 I CB 0.113 38.111 38.000 -0.002 0.000 1.102 1087 I HN 0.191 nan 8.210 nan 0.000 0.441 1088 S N 0.380 116.075 115.700 -0.008 0.000 2.353 1088 S HA -0.224 4.246 4.470 0.000 0.000 0.222 1088 S C 2.100 176.697 174.600 -0.006 0.000 1.035 1088 S CA 2.273 60.467 58.200 -0.010 0.000 1.025 1088 S CB -0.812 62.383 63.200 -0.009 0.000 0.902 1088 S HN 0.648 nan 8.310 nan 0.000 0.440 1089 T N 0.415 114.967 114.554 -0.003 0.000 3.023 1089 T HA 0.226 4.576 4.350 0.000 0.000 0.266 1089 T C 0.801 175.501 174.700 0.000 0.000 1.093 1089 T CA 0.169 62.269 62.100 -0.001 0.000 1.129 1089 T CB -0.511 68.357 68.868 0.000 0.000 0.899 1089 T HN 0.141 nan 8.240 nan 0.000 0.491 1090 L N 1.584 122.807 121.223 0.001 0.000 2.472 1090 L HA 0.320 4.661 4.340 0.000 0.000 0.260 1090 L C -2.200 174.672 176.870 0.003 0.000 1.209 1090 L CA -2.212 52.630 54.840 0.003 0.000 0.817 1090 L CB -0.161 41.901 42.059 0.005 0.000 1.106 1090 L HN -0.026 nan 8.230 nan 0.000 0.479 1091 P HA 0.134 nan 4.420 nan 0.000 0.271 1091 P C -0.840 176.465 177.300 0.008 0.000 1.233 1091 P CA -0.267 62.837 63.100 0.007 0.000 0.764 1091 P CB 0.503 32.208 31.700 0.008 0.000 0.825 1092 L N 3.847 125.074 121.223 0.006 0.000 2.375 1092 L HA 0.283 4.623 4.340 0.000 0.000 0.268 1092 L C 1.824 178.701 176.870 0.011 0.000 1.058 1092 L CA -0.295 54.549 54.840 0.007 0.000 0.803 1092 L CB 0.102 42.161 42.059 -0.001 0.000 1.212 1092 L HN 0.395 nan 8.230 nan 0.000 0.451 1093 I N 0.796 121.375 120.570 0.014 0.000 2.576 1093 I HA -0.347 3.823 4.170 0.000 0.000 0.263 1093 I C 0.561 176.689 176.117 0.017 0.000 1.183 1093 I CA 1.347 62.659 61.300 0.020 0.000 1.432 1093 I CB -0.050 37.964 38.000 0.023 0.000 1.100 1093 I HN 0.733 nan 8.210 nan 0.000 0.452 1094 D N -2.064 118.344 120.400 0.013 0.000 2.327 1094 D HA -0.071 4.569 4.640 0.000 0.000 0.183 1094 D C 0.921 177.228 176.300 0.012 0.000 1.161 1094 D CA 0.770 54.778 54.000 0.013 0.000 0.481 1094 D CB -0.970 39.839 40.800 0.015 0.000 3.280 1094 D HN 0.189 nan 8.370 nan 0.000 0.218 1095 G N 1.625 110.434 108.800 0.014 0.000 4.379 1095 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 1095 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 1095 G C 0.093 175.005 174.900 0.019 0.000 1.065 1095 G CA 0.059 45.170 45.100 0.017 0.000 0.833 1095 G HN 0.168 nan 8.290 nan 0.000 0.512 1096 V N 0.525 120.447 119.914 0.012 0.000 2.775 1096 V HA 0.459 4.579 4.120 0.000 0.000 0.299 1096 V C 0.106 176.199 176.094 -0.002 0.000 1.062 1096 V CA 0.035 62.337 62.300 0.003 0.000 1.063 1096 V CB 1.347 33.167 31.823 -0.005 0.000 0.994 1096 V HN 0.408 nan 8.190 nan 0.000 0.483 1097 E N 2.344 122.535 120.200 -0.015 0.000 2.412 1097 E HA 0.458 4.808 4.350 0.000 0.000 0.279 1097 E C -1.510 175.054 176.600 -0.061 0.000 0.984 1097 E CA -0.949 55.439 56.400 -0.020 0.000 0.788 1097 E CB 2.234 31.939 29.700 0.008 0.000 1.277 1097 E HN 0.372 nan 8.360 nan 0.000 0.455 1098 I N 2.321 122.859 120.570 -0.054 0.000 2.396 1098 I HA 0.302 4.472 4.170 0.000 0.000 0.289 1098 I C 0.714 176.781 176.117 -0.083 0.000 1.056 1098 I CA 0.456 61.708 61.300 -0.080 0.000 1.365 1098 I CB 0.143 38.114 38.000 -0.048 0.000 1.407 1098 I HN 0.590 nan 8.210 nan 0.000 0.509 1099 G N 4.814 113.520 108.800 -0.155 0.000 3.016 1099 G HA2 0.765 4.725 3.960 0.000 0.000 0.270 1099 G HA3 0.765 4.725 3.960 0.000 0.000 0.270 1099 G C -0.541 174.349 174.900 -0.016 0.000 1.352 1099 G CA -0.281 44.757 45.100 -0.104 0.000 1.060 1099 G HN 0.576 nan 8.290 nan 0.000 0.538 1100 T N -2.683 111.924 114.554 0.088 0.000 2.901 1100 T HA 0.407 4.757 4.350 0.000 0.000 0.293 1100 T C 0.947 175.712 174.700 0.109 0.000 1.084 1100 T CA -0.520 61.641 62.100 0.102 0.000 1.008 1100 T CB 1.674 70.551 68.868 0.016 0.000 1.170 1100 T HN 0.522 nan 8.240 nan 0.000 0.509 1101 L N 1.969 123.208 121.223 0.028 0.000 2.191 1101 L HA 0.091 4.431 4.340 0.000 0.000 0.212 1101 L C 2.285 179.042 176.870 -0.188 0.000 1.103 1101 L CA 1.526 56.294 54.840 -0.120 0.000 0.769 1101 L CB -0.613 41.404 42.059 -0.069 0.000 0.908 1101 L HN 0.697 nan 8.230 nan 0.000 0.438 1102 V N -0.256 119.589 119.914 -0.115 0.000 2.515 1102 V HA -0.262 3.858 4.120 0.000 0.000 0.250 1102 V C 2.524 178.523 176.094 -0.159 0.000 1.058 1102 V CA 1.877 64.112 62.300 -0.109 0.000 1.064 1102 V CB -0.460 31.328 31.823 -0.059 0.000 0.675 1102 V HN 0.629 nan 8.190 nan 0.000 0.461 1103 E N -0.147 119.931 120.200 -0.204 0.000 2.072 1103 E HA -0.175 4.175 4.350 0.000 0.000 0.190 1103 E C 2.318 178.530 176.600 -0.648 0.000 0.982 1103 E CA 0.970 57.173 56.400 -0.328 0.000 0.803 1103 E CB -0.055 29.481 29.700 -0.273 0.000 0.755 1103 E HN 0.536 nan 8.360 nan 0.000 0.453 1104 L N 0.817 121.572 121.223 -0.780 0.000 1.994 1104 L HA -0.049 4.291 4.340 0.000 0.000 0.208 1104 L C 1.055 177.672 176.870 -0.422 0.000 1.071 1104 L CA 0.962 55.238 54.840 -0.940 0.000 0.745 1104 L CB -0.345 40.959 42.059 -1.258 0.000 0.892 1104 L HN 0.135 nan 8.230 nan 0.000 0.431 1105 A N -0.314 122.324 122.820 -0.303 0.000 2.785 1105 A HA 0.175 4.495 4.320 0.000 0.000 0.294 1105 A C 0.624 178.150 177.584 -0.098 0.000 1.597 1105 A CA 0.489 52.433 52.037 -0.155 0.000 1.283 1105 A CB 0.201 19.127 19.000 -0.124 0.000 1.088 1105 A HN 0.665 nan 8.150 nan 0.000 0.568 1106 Q N 0.391 120.174 119.800 -0.029 0.000 7.775 1106 Q HA -0.111 4.229 4.340 0.000 0.000 0.363 1106 Q C 0.575 176.686 176.000 0.186 0.000 0.934 1106 Q CA 0.105 55.940 55.803 0.054 0.000 0.560 1106 Q CB -0.676 28.081 28.738 0.032 0.000 0.274 1106 Q HN 0.666 nan 8.270 nan 0.000 0.880 1107 W N 1.841 123.110 121.300 -0.053 0.000 2.358 1107 W HA -0.019 4.642 4.660 0.000 0.000 0.303 1107 W C 2.075 178.565 176.519 -0.050 0.000 1.208 1107 W CA 2.162 59.484 57.345 -0.038 0.000 1.274 1107 W CB -1.049 28.390 29.460 -0.035 0.000 1.138 1107 W HN 0.292 nan 8.180 nan 0.000 0.515 1108 T N 0.891 115.546 114.554 0.168 0.000 2.708 1108 T HA -0.167 4.183 4.350 0.000 0.000 0.266 1108 T C 2.054 176.777 174.700 0.038 0.000 1.037 1108 T CA 1.397 63.533 62.100 0.060 0.000 1.146 1108 T CB -0.642 68.219 68.868 -0.012 0.000 0.865 1108 T HN 0.023 nan 8.240 nan 0.000 0.435 1109 L N 1.378 122.623 121.223 0.037 0.000 2.275 1109 L HA -0.013 4.327 4.340 0.000 0.000 0.215 1109 L C 2.355 179.243 176.870 0.029 0.000 1.119 1109 L CA 1.101 55.955 54.840 0.023 0.000 0.790 1109 L CB -0.300 41.769 42.059 0.016 0.000 0.919 1109 L HN 0.359 nan 8.230 nan 0.000 0.443 1110 S N -1.839 113.891 115.700 0.049 0.000 2.559 1110 S HA 0.372 4.842 4.470 0.000 0.000 0.226 1110 S C 0.720 175.328 174.600 0.013 0.000 1.000 1110 S CA -0.145 58.074 58.200 0.032 0.000 0.948 1110 S CB 0.308 63.534 63.200 0.043 0.000 0.870 1110 S HN 0.148 nan 8.310 nan 0.000 0.497 1111 A N 1.511 124.342 122.820 0.019 0.000 2.259 1111 A HA 0.573 4.894 4.320 0.000 0.000 0.278 1111 A C 0.629 178.207 177.584 -0.010 0.000 1.107 1111 A CA -0.234 51.801 52.037 -0.004 0.000 0.828 1111 A CB 0.373 19.380 19.000 0.011 0.000 1.111 1111 A HN 0.249 nan 8.150 nan 0.000 0.498 1112 D N -0.610 119.778 120.400 -0.020 0.000 2.431 1112 D HA 0.134 4.774 4.640 0.000 0.000 0.235 1112 D C -0.127 176.161 176.300 -0.021 0.000 0.980 1112 D CA 1.107 55.095 54.000 -0.020 0.000 0.912 1112 D CB 0.273 41.059 40.800 -0.024 0.000 1.056 1112 D HN 0.539 nan 8.370 nan 0.000 0.494 1113 K N 0.428 120.814 120.400 -0.023 0.000 2.469 1113 K HA 0.584 4.904 4.320 0.000 0.000 0.254 1113 K C -1.159 175.425 176.600 -0.027 0.000 0.939 1113 K CA -0.703 55.566 56.287 -0.029 0.000 0.812 1113 K CB 3.601 36.081 32.500 -0.034 0.000 1.301 1113 K HN -0.310 nan 8.250 nan 0.000 0.433 1114 V N 3.544 123.436 119.914 -0.037 0.000 2.340 1114 V HA 0.229 4.349 4.120 0.000 0.000 0.277 1114 V C -0.445 175.600 176.094 -0.080 0.000 1.017 1114 V CA -0.772 61.508 62.300 -0.033 0.000 0.820 1114 V CB 0.720 32.529 31.823 -0.023 0.000 1.028 1114 V HN 0.593 nan 8.190 nan 0.000 0.436 1115 L N 4.915 126.079 121.223 -0.098 0.000 2.385 1115 L HA 0.350 4.690 4.340 0.000 0.000 0.281 1115 L C 0.772 177.477 176.870 -0.276 0.000 1.106 1115 L CA 0.112 54.816 54.840 -0.228 0.000 0.856 1115 L CB 0.722 42.668 42.059 -0.188 0.000 1.186 1115 L HN 0.709 nan 8.230 nan 0.000 0.453 1116 T N -0.110 114.233 114.554 -0.352 0.000 2.753 1116 T HA 0.592 4.942 4.350 0.000 0.000 0.297 1116 T C -0.367 174.131 174.700 -0.335 0.000 0.981 1116 T CA -0.485 61.472 62.100 -0.237 0.000 0.956 1116 T CB 0.562 69.354 68.868 -0.128 0.000 0.936 1116 T HN 0.108 nan 8.240 nan 0.000 0.463 1117 F N 0.000 119.962 119.950 0.020 0.000 2.286 1117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1117 F CA 0.000 58.008 58.000 0.014 0.000 1.383 1117 F CB 0.000 39.002 39.000 0.003 0.000 1.145 1117 F HN 0.000 nan 8.300 nan 0.000 0.574