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 1fte_1_C DATA FIRST_RESID 3003 DATA SEQUENCE MIVGHGIDIE ELASIESAVT RHEGFAKRVL TALEMERFTS LKGRRQIEYL DATA SEQUENCE AGRWSAKEAF SKAMGTXXXX XGFQDLEVLN NERGAPYFSQ APFSGKIWLS DATA SEQUENCE ISHTDQFVTA SVILEE 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 3003 M HA 0.000 nan 4.480 nan 0.000 0.227 3003 M C 0.000 176.346 176.300 0.076 0.000 1.140 3003 M CA 0.000 55.332 55.300 0.054 0.000 0.988 3003 M CB 0.000 32.626 32.600 0.044 0.000 1.302 3004 I N 2.961 123.562 120.570 0.051 0.000 2.496 3004 I HA 0.283 4.447 4.170 -0.010 0.000 0.285 3004 I C 1.061 177.208 176.117 0.050 0.000 1.080 3004 I CA -0.454 60.878 61.300 0.054 0.000 1.404 3004 I CB 1.645 39.650 38.000 0.007 0.000 1.403 3004 I HN 0.681 nan 8.210 nan 0.000 0.539 3005 V N 2.251 122.200 119.914 0.059 0.000 3.346 3005 V HA 0.666 4.781 4.120 -0.010 0.000 0.309 3005 V C 0.338 176.400 176.094 -0.054 0.000 1.457 3005 V CA 0.093 62.411 62.300 0.031 0.000 1.069 3005 V CB 0.008 31.896 31.823 0.108 0.000 0.944 3005 V HN 0.870 nan 8.190 nan 0.000 0.449 3006 G N -0.407 108.357 108.800 -0.059 0.000 2.442 3006 G HA2 0.521 4.475 3.960 -0.010 0.000 0.296 3006 G HA3 0.521 4.475 3.960 -0.010 0.000 0.296 3006 G C -2.163 172.737 174.900 -0.001 0.000 1.564 3006 G CA -0.470 44.566 45.100 -0.106 0.000 0.828 3006 G HN 0.741 nan 8.290 nan 0.000 0.571 3007 H N -0.773 118.219 119.070 -0.130 0.000 3.042 3007 H HA 0.720 5.270 4.556 -0.010 0.000 0.345 3007 H C -0.223 175.053 175.328 -0.086 0.000 1.052 3007 H CA 0.332 56.330 56.048 -0.084 0.000 1.311 3007 H CB 1.796 31.531 29.762 -0.045 0.000 1.810 3007 H HN 1.218 nan 8.280 nan 0.000 0.505 3008 G N 4.026 112.544 108.800 -0.471 0.000 2.733 3008 G HA2 0.559 4.513 3.960 -0.010 0.000 0.297 3008 G HA3 0.559 4.513 3.960 -0.010 0.000 0.297 3008 G C -1.288 173.406 174.900 -0.343 0.000 1.422 3008 G CA -0.542 44.318 45.100 -0.401 0.000 0.942 3008 G HN 0.812 nan 8.290 nan 0.000 0.510 3009 I N -1.554 118.872 120.570 -0.240 0.000 3.145 3009 I HA 0.985 5.150 4.170 -0.010 0.000 0.313 3009 I C -1.744 174.359 176.117 -0.022 0.000 1.122 3009 I CA -1.220 60.019 61.300 -0.102 0.000 0.987 3009 I CB 2.954 40.904 38.000 -0.084 0.000 1.236 3009 I HN 0.506 nan 8.210 nan 0.000 0.453 3010 D N 1.671 122.094 120.400 0.039 0.000 2.706 3010 D HA 0.580 5.215 4.640 -0.010 0.000 0.225 3010 D C -1.897 174.477 176.300 0.124 0.000 1.241 3010 D CA -0.335 53.721 54.000 0.092 0.000 0.784 3010 D CB 2.735 43.613 40.800 0.129 0.000 1.521 3010 D HN 0.852 nan 8.370 nan 0.000 0.461 3011 I N 1.712 122.367 120.570 0.141 0.000 2.608 3011 I HA 0.558 4.722 4.170 -0.010 0.000 0.295 3011 I C -1.413 174.831 176.117 0.213 0.000 1.049 3011 I CA -0.365 61.027 61.300 0.153 0.000 1.063 3011 I CB 1.489 39.535 38.000 0.077 0.000 1.248 3011 I HN 0.264 nan 8.210 nan 0.000 0.424 3012 E N 5.864 126.220 120.200 0.260 0.000 2.314 3012 E HA 0.248 4.592 4.350 -0.010 0.000 0.272 3012 E C -1.551 175.218 176.600 0.281 0.000 0.884 3012 E CA -0.654 55.886 56.400 0.234 0.000 0.753 3012 E CB 2.313 32.125 29.700 0.186 0.000 1.213 3012 E HN 0.586 nan 8.360 nan 0.000 0.432 3013 E N 3.281 123.589 120.200 0.180 0.000 2.194 3013 E HA 0.128 4.473 4.350 -0.010 0.000 0.284 3013 E C 0.857 177.373 176.600 -0.141 0.000 1.035 3013 E CA -0.150 56.223 56.400 -0.045 0.000 0.836 3013 E CB 0.663 30.345 29.700 -0.030 0.000 1.070 3013 E HN 0.480 nan 8.360 nan 0.000 0.401 3014 L N 4.017 125.112 121.223 -0.214 0.000 2.043 3014 L HA -0.270 4.064 4.340 -0.010 0.000 0.212 3014 L C 2.404 179.196 176.870 -0.130 0.000 1.075 3014 L CA 1.619 56.381 54.840 -0.130 0.000 0.752 3014 L CB -0.490 41.497 42.059 -0.121 0.000 0.891 3014 L HN 0.700 nan 8.230 nan 0.000 0.432 3015 A N -0.977 121.740 122.820 -0.172 0.000 1.940 3015 A HA -0.272 4.042 4.320 -0.010 0.000 0.219 3015 A C 2.534 180.040 177.584 -0.129 0.000 1.176 3015 A CA 2.156 54.114 52.037 -0.133 0.000 0.631 3015 A CB -0.744 18.175 19.000 -0.136 0.000 0.814 3015 A HN 0.406 nan 8.150 nan 0.000 0.446 3016 S N -0.687 114.928 115.700 -0.142 0.000 2.399 3016 S HA -0.100 4.364 4.470 -0.010 0.000 0.231 3016 S C 1.809 176.268 174.600 -0.236 0.000 1.022 3016 S CA 1.336 59.436 58.200 -0.166 0.000 0.983 3016 S CB -0.420 62.696 63.200 -0.141 0.000 0.803 3016 S HN 0.394 nan 8.310 nan 0.000 0.480 3017 I N 1.545 121.996 120.570 -0.199 0.000 2.353 3017 I HA -0.015 4.149 4.170 -0.010 0.000 0.248 3017 I C 2.431 178.449 176.117 -0.165 0.000 1.119 3017 I CA 0.995 62.171 61.300 -0.207 0.000 1.417 3017 I CB -1.465 36.500 38.000 -0.058 0.000 1.078 3017 I HN 0.435 nan 8.210 nan 0.000 0.421 3018 E N 1.017 121.157 120.200 -0.100 0.000 2.007 3018 E HA -0.166 4.178 4.350 -0.010 0.000 0.194 3018 E C 2.306 178.837 176.600 -0.114 0.000 0.999 3018 E CA 1.754 58.118 56.400 -0.059 0.000 0.811 3018 E CB -0.033 29.640 29.700 -0.044 0.000 0.762 3018 E HN 0.303 nan 8.360 nan 0.000 0.450 3019 S N 0.941 116.558 115.700 -0.138 0.000 2.399 3019 S HA -0.313 4.151 4.470 -0.010 0.000 0.235 3019 S C 2.071 176.542 174.600 -0.216 0.000 1.063 3019 S CA 1.399 59.509 58.200 -0.149 0.000 1.070 3019 S CB -0.419 62.692 63.200 -0.148 0.000 0.904 3019 S HN 0.432 nan 8.310 nan 0.000 0.456 3020 A N 0.990 123.591 122.820 -0.364 0.000 1.858 3020 A HA -0.075 4.240 4.320 -0.010 0.000 0.216 3020 A C 2.370 179.677 177.584 -0.462 0.000 1.190 3020 A CA 1.800 53.465 52.037 -0.621 0.000 0.617 3020 A CB -1.018 17.221 19.000 -1.268 0.000 0.827 3020 A HN 0.362 nan 8.150 nan 0.000 0.443 3021 V N -0.118 119.628 119.914 -0.280 0.000 2.469 3021 V HA -0.231 3.884 4.120 -0.010 0.000 0.251 3021 V C 2.692 178.805 176.094 0.032 0.000 1.064 3021 V CA 2.430 64.758 62.300 0.047 0.000 1.066 3021 V CB -1.209 30.715 31.823 0.167 0.000 0.667 3021 V HN 0.637 nan 8.190 nan 0.000 0.461 3022 T N -0.697 113.835 114.554 -0.036 0.000 2.732 3022 T HA -0.122 4.222 4.350 -0.010 0.000 0.261 3022 T C 1.796 176.469 174.700 -0.045 0.000 1.040 3022 T CA 1.492 63.575 62.100 -0.029 0.000 1.145 3022 T CB -0.063 68.776 68.868 -0.048 0.000 0.866 3022 T HN 0.437 nan 8.240 nan 0.000 0.427 3023 R N 0.554 121.004 120.500 -0.083 0.000 2.009 3023 R HA -0.067 4.267 4.340 -0.010 0.000 0.146 3023 R C 0.672 176.925 176.300 -0.077 0.000 0.735 3023 R CA 0.943 56.982 56.100 -0.101 0.000 1.462 3023 R CB -0.429 29.803 30.300 -0.113 0.000 0.579 3023 R HN 0.291 nan 8.270 nan 0.000 0.633 3024 H N 1.656 120.709 119.070 -0.028 0.000 3.232 3024 H HA -0.034 4.516 4.556 -0.010 0.000 0.254 3024 H C 0.761 176.136 175.328 0.080 0.000 1.213 3024 H CA 0.590 56.655 56.048 0.027 0.000 1.503 3024 H CB 0.641 30.430 29.762 0.045 0.000 1.563 3024 H HN 0.565 nan 8.280 nan 0.000 0.490 3025 E N 1.687 121.997 120.200 0.183 0.000 2.267 3025 E HA -0.111 4.233 4.350 -0.010 0.000 0.197 3025 E C 1.708 178.426 176.600 0.196 0.000 0.998 3025 E CA 1.001 57.505 56.400 0.173 0.000 0.830 3025 E CB -0.021 29.750 29.700 0.119 0.000 0.751 3025 E HN 0.584 nan 8.360 nan 0.000 0.491 3026 G N 0.062 108.984 108.800 0.203 0.000 2.776 3026 G HA2 -0.153 3.802 3.960 -0.010 0.000 0.209 3026 G HA3 -0.153 3.802 3.960 -0.010 0.000 0.209 3026 G C 0.850 175.825 174.900 0.124 0.000 1.145 3026 G CA 0.134 45.312 45.100 0.130 0.000 0.791 3026 G HN 0.304 nan 8.290 nan 0.000 0.530 3027 F N 2.629 122.599 119.950 0.032 0.000 2.011 3027 F HA -0.143 4.377 4.527 -0.011 0.000 0.296 3027 F C 2.674 178.465 175.800 -0.016 0.000 1.144 3027 F CA 1.733 59.739 58.000 0.009 0.000 1.185 3027 F CB -0.674 38.333 39.000 0.011 0.000 0.961 3027 F HN 0.217 nan 8.300 nan 0.000 0.485 3028 A N 1.032 123.704 122.820 -0.247 0.000 1.892 3028 A HA -0.320 3.995 4.320 -0.010 0.000 0.218 3028 A C 2.233 179.618 177.584 -0.331 0.000 1.188 3028 A CA 2.729 54.481 52.037 -0.476 0.000 0.631 3028 A CB -1.151 17.531 19.000 -0.531 0.000 0.822 3028 A HN 0.675 nan 8.150 nan 0.000 0.447 3029 K N -0.907 119.398 120.400 -0.158 0.000 2.147 3029 K HA -0.128 4.186 4.320 -0.010 0.000 0.205 3029 K C 1.949 178.491 176.600 -0.096 0.000 1.049 3029 K CA 1.599 57.832 56.287 -0.090 0.000 0.936 3029 K CB -0.210 32.276 32.500 -0.023 0.000 0.722 3029 K HN 0.325 nan 8.250 nan 0.000 0.446 3030 R N 0.628 121.053 120.500 -0.125 0.000 2.119 3030 R HA 0.055 4.389 4.340 -0.010 0.000 0.222 3030 R C 2.121 178.358 176.300 -0.104 0.000 1.088 3030 R CA 0.777 56.815 56.100 -0.103 0.000 0.984 3030 R CB 0.050 30.296 30.300 -0.090 0.000 0.884 3030 R HN 0.030 nan 8.270 nan 0.000 0.447 3031 V N 0.591 120.385 119.914 -0.201 0.000 2.599 3031 V HA 0.043 4.157 4.120 -0.010 0.000 0.245 3031 V C 0.994 177.073 176.094 -0.025 0.000 1.046 3031 V CA 0.918 63.190 62.300 -0.046 0.000 1.065 3031 V CB -0.127 31.547 31.823 -0.249 0.000 0.703 3031 V HN 0.107 nan 8.190 nan 0.000 0.464 3032 L N 0.211 121.355 121.223 -0.133 0.000 2.387 3032 L HA 0.462 4.796 4.340 -0.010 0.000 0.266 3032 L C 0.686 177.519 176.870 -0.062 0.000 1.059 3032 L CA -0.326 54.450 54.840 -0.107 0.000 0.801 3032 L CB 1.505 43.490 42.059 -0.123 0.000 1.223 3032 L HN 0.239 nan 8.230 nan 0.000 0.456 3033 T N -2.220 112.305 114.554 -0.049 0.000 2.849 3033 T HA 0.460 4.805 4.350 -0.010 0.000 0.276 3033 T C 1.073 175.765 174.700 -0.013 0.000 0.971 3033 T CA -0.088 61.993 62.100 -0.032 0.000 0.949 3033 T CB 1.471 70.314 68.868 -0.042 0.000 1.093 3033 T HN 0.611 nan 8.240 nan 0.000 0.545 3034 A N 0.298 123.114 122.820 -0.007 0.000 1.851 3034 A HA -0.012 4.302 4.320 -0.010 0.000 0.216 3034 A C 2.284 179.875 177.584 0.011 0.000 1.195 3034 A CA 1.657 53.696 52.037 0.004 0.000 0.622 3034 A CB -1.352 17.649 19.000 0.002 0.000 0.831 3034 A HN 0.695 nan 8.150 nan 0.000 0.444 3035 L N -0.210 121.015 121.223 0.003 0.000 1.990 3035 L HA -0.228 4.106 4.340 -0.010 0.000 0.213 3035 L C 2.472 179.358 176.870 0.028 0.000 1.072 3035 L CA 2.341 57.185 54.840 0.006 0.000 0.755 3035 L CB -0.886 41.168 42.059 -0.008 0.000 0.889 3035 L HN 0.509 nan 8.230 nan 0.000 0.432 3036 E N -1.420 118.803 120.200 0.039 0.000 2.118 3036 E HA -0.261 4.083 4.350 -0.010 0.000 0.195 3036 E C 2.229 178.931 176.600 0.170 0.000 0.992 3036 E CA 1.199 57.675 56.400 0.128 0.000 0.804 3036 E CB -0.111 29.631 29.700 0.070 0.000 0.741 3036 E HN 0.346 nan 8.360 nan 0.000 0.458 3037 M N 0.445 120.106 119.600 0.102 0.000 2.086 3037 M HA -0.158 4.316 4.480 -0.010 0.000 0.261 3037 M C 1.954 178.331 176.300 0.130 0.000 1.067 3037 M CA 1.540 56.922 55.300 0.137 0.000 1.116 3037 M CB -0.812 31.835 32.600 0.078 0.000 1.348 3037 M HN 0.106 nan 8.290 nan 0.000 0.407 3038 E N -0.391 119.844 120.200 0.058 0.000 2.114 3038 E HA -0.273 4.071 4.350 -0.010 0.000 0.199 3038 E C 2.070 178.655 176.600 -0.025 0.000 1.008 3038 E CA 1.577 57.988 56.400 0.017 0.000 0.810 3038 E CB -0.289 29.413 29.700 0.002 0.000 0.739 3038 E HN 0.288 nan 8.360 nan 0.000 0.456 3039 R N 0.682 121.148 120.500 -0.057 0.000 2.066 3039 R HA -0.142 4.193 4.340 -0.010 0.000 0.232 3039 R C 1.982 178.100 176.300 -0.303 0.000 1.131 3039 R CA 1.252 57.222 56.100 -0.216 0.000 0.955 3039 R CB -0.782 29.332 30.300 -0.310 0.000 0.851 3039 R HN 0.188 nan 8.270 nan 0.000 0.432 3040 F N 1.383 121.140 119.950 -0.322 0.000 2.046 3040 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 3040 F C 2.112 177.848 175.800 -0.107 0.000 1.123 3040 F CA 2.583 60.468 58.000 -0.191 0.000 1.199 3040 F CB -1.058 37.975 39.000 0.054 0.000 0.972 3040 F HN 0.255 nan 8.300 nan 0.000 0.474 3041 T N -2.155 112.377 114.554 -0.037 0.000 3.025 3041 T HA -0.128 4.216 4.350 -0.010 0.000 0.270 3041 T C 1.796 176.394 174.700 -0.170 0.000 1.126 3041 T CA 1.056 63.078 62.100 -0.130 0.000 1.105 3041 T CB -1.033 67.856 68.868 0.036 0.000 0.884 3041 T HN 0.404 nan 8.240 nan 0.000 0.522 3042 S N -0.168 115.429 115.700 -0.171 0.000 2.575 3042 S HA 0.403 4.867 4.470 -0.010 0.000 0.215 3042 S C 0.423 174.917 174.600 -0.178 0.000 0.966 3042 S CA -0.743 57.369 58.200 -0.146 0.000 0.911 3042 S CB -0.377 62.752 63.200 -0.117 0.000 0.780 3042 S HN 0.501 nan 8.310 nan 0.000 0.514 3043 L N 1.376 122.444 121.223 -0.258 0.000 2.331 3043 L HA 0.678 5.012 4.340 -0.010 0.000 0.268 3043 L C -0.278 176.446 176.870 -0.244 0.000 1.015 3043 L CA -0.974 53.724 54.840 -0.237 0.000 0.807 3043 L CB 1.808 43.708 42.059 -0.264 0.000 1.293 3043 L HN 0.281 nan 8.230 nan 0.000 0.451 3044 K N -0.381 119.917 120.400 -0.170 0.000 2.555 3044 K HA 0.776 5.091 4.320 -0.010 0.000 0.279 3044 K C -0.205 176.341 176.600 -0.091 0.000 0.986 3044 K CA -0.313 55.890 56.287 -0.141 0.000 0.880 3044 K CB 1.763 34.201 32.500 -0.104 0.000 1.474 3044 K HN 0.707 nan 8.250 nan 0.000 0.433 3045 G N 1.403 110.161 108.800 -0.070 0.000 2.645 3045 G HA2 -0.365 3.590 3.960 -0.010 0.000 0.246 3045 G HA3 -0.365 3.590 3.960 -0.010 0.000 0.246 3045 G C 0.521 175.405 174.900 -0.026 0.000 1.322 3045 G CA 0.576 45.653 45.100 -0.039 0.000 0.898 3045 G HN 0.955 nan 8.290 nan 0.000 0.573 3046 R N 0.264 120.758 120.500 -0.009 0.000 2.133 3046 R HA -0.130 4.205 4.340 -0.010 0.000 0.247 3046 R C 2.746 179.048 176.300 0.004 0.000 1.151 3046 R CA 2.281 58.383 56.100 0.003 0.000 0.971 3046 R CB -0.317 29.991 30.300 0.014 0.000 0.866 3046 R HN 0.602 nan 8.270 nan 0.000 0.447 3047 R N -0.082 120.417 120.500 -0.001 0.000 2.105 3047 R HA -0.175 4.159 4.340 -0.010 0.000 0.239 3047 R C 2.448 178.760 176.300 0.020 0.000 1.135 3047 R CA 1.883 57.984 56.100 0.002 0.000 0.967 3047 R CB -0.224 30.073 30.300 -0.006 0.000 0.861 3047 R HN 0.430 nan 8.270 nan 0.000 0.442 3048 Q N 0.442 120.229 119.800 -0.022 0.000 2.123 3048 Q HA -0.143 4.191 4.340 -0.010 0.000 0.199 3048 Q C 1.980 178.094 176.000 0.190 0.000 0.966 3048 Q CA 1.151 56.927 55.803 -0.044 0.000 0.845 3048 Q CB 0.057 28.617 28.738 -0.296 0.000 0.907 3048 Q HN 0.257 nan 8.270 nan 0.000 0.439 3049 I N 1.317 121.973 120.570 0.144 0.000 2.353 3049 I HA -0.197 3.967 4.170 -0.010 0.000 0.248 3049 I C 1.607 177.818 176.117 0.157 0.000 1.119 3049 I CA 1.510 62.929 61.300 0.200 0.000 1.417 3049 I CB -0.085 37.975 38.000 0.101 0.000 1.078 3049 I HN 0.210 nan 8.210 nan 0.000 0.421 3050 E N -0.704 119.538 120.200 0.069 0.000 2.110 3050 E HA -0.302 4.042 4.350 -0.010 0.000 0.193 3050 E C 2.116 178.732 176.600 0.027 0.000 0.988 3050 E CA 1.719 58.098 56.400 -0.035 0.000 0.804 3050 E CB -0.490 29.079 29.700 -0.218 0.000 0.745 3050 E HN 0.663 nan 8.360 nan 0.000 0.458 3051 Y N 1.245 121.558 120.300 0.023 0.000 2.181 3051 Y HA -0.236 4.311 4.550 -0.006 0.000 0.288 3051 Y C 2.204 178.169 175.900 0.108 0.000 1.146 3051 Y CA 1.206 59.345 58.100 0.065 0.000 1.164 3051 Y CB -0.069 38.461 38.460 0.118 0.000 0.982 3051 Y HN 0.038 nan 8.280 nan 0.000 0.515 3052 L N 0.576 121.947 121.223 0.248 0.000 2.027 3052 L HA -0.031 4.303 4.340 -0.010 0.000 0.206 3052 L C 2.479 179.402 176.870 0.089 0.000 1.074 3052 L CA 2.110 57.013 54.840 0.105 0.000 0.745 3052 L CB -1.371 40.805 42.059 0.194 0.000 0.898 3052 L HN 0.250 nan 8.230 nan 0.000 0.433 3053 A N -0.436 122.458 122.820 0.123 0.000 1.908 3053 A HA -0.109 4.206 4.320 -0.010 0.000 0.218 3053 A C 2.343 180.008 177.584 0.135 0.000 1.181 3053 A CA 1.681 53.802 52.037 0.141 0.000 0.627 3053 A CB -1.660 17.390 19.000 0.083 0.000 0.818 3053 A HN 0.540 nan 8.150 nan 0.000 0.445 3054 G N -0.907 107.900 108.800 0.011 0.000 2.440 3054 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.218 3054 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.218 3054 G C 1.707 176.538 174.900 -0.114 0.000 1.154 3054 G CA 1.183 46.256 45.100 -0.045 0.000 0.767 3054 G HN 0.449 nan 8.290 nan 0.000 0.552 3055 R N -0.619 119.742 120.500 -0.232 0.000 2.090 3055 R HA 0.034 4.368 4.340 -0.010 0.000 0.228 3055 R C 2.077 178.275 176.300 -0.170 0.000 1.110 3055 R CA 0.751 56.666 56.100 -0.307 0.000 0.973 3055 R CB -0.706 29.331 30.300 -0.439 0.000 0.869 3055 R HN 0.642 nan 8.270 nan 0.000 0.440 3056 W N 0.501 121.724 121.300 -0.128 0.000 2.353 3056 W HA -0.150 4.504 4.660 -0.010 0.000 0.319 3056 W C 1.810 178.348 176.519 0.032 0.000 1.207 3056 W CA 1.780 59.145 57.345 0.033 0.000 1.291 3056 W CB -0.877 28.689 29.460 0.176 0.000 1.159 3056 W HN 0.116 nan 8.180 nan 0.000 0.478 3057 S N 0.808 116.703 115.700 0.325 0.000 2.365 3057 S HA -0.228 4.236 4.470 -0.010 0.000 0.225 3057 S C 2.161 176.782 174.600 0.035 0.000 1.039 3057 S CA 2.448 60.784 58.200 0.228 0.000 1.033 3057 S CB -0.782 62.562 63.200 0.240 0.000 0.887 3057 S HN 0.374 nan 8.310 nan 0.000 0.447 3058 A N 0.951 123.758 122.820 -0.022 0.000 1.902 3058 A HA -0.126 4.189 4.320 -0.010 0.000 0.217 3058 A C 2.088 179.729 177.584 0.094 0.000 1.181 3058 A CA 1.708 53.754 52.037 0.014 0.000 0.623 3058 A CB -0.481 18.416 19.000 -0.172 0.000 0.818 3058 A HN 0.604 nan 8.150 nan 0.000 0.443 3059 K N -0.873 119.405 120.400 -0.204 0.000 2.103 3059 K HA -0.116 4.199 4.320 -0.010 0.000 0.204 3059 K C 2.084 178.526 176.600 -0.264 0.000 1.052 3059 K CA 1.288 57.346 56.287 -0.383 0.000 0.945 3059 K CB -0.057 31.655 32.500 -1.313 0.000 0.722 3059 K HN 0.435 nan 8.250 nan 0.000 0.443 3060 E N 1.280 121.310 120.200 -0.284 0.000 2.031 3060 E HA -0.143 4.202 4.350 -0.010 0.000 0.193 3060 E C 1.860 178.436 176.600 -0.040 0.000 0.994 3060 E CA 1.622 57.941 56.400 -0.136 0.000 0.800 3060 E CB -0.271 29.347 29.700 -0.137 0.000 0.752 3060 E HN 0.260 nan 8.360 nan 0.000 0.447 3061 A N 0.014 122.830 122.820 -0.007 0.000 1.917 3061 A HA -0.205 4.109 4.320 -0.010 0.000 0.219 3061 A C 2.280 179.832 177.584 -0.054 0.000 1.182 3061 A CA 1.740 53.768 52.037 -0.015 0.000 0.633 3061 A CB -1.082 17.938 19.000 0.033 0.000 0.819 3061 A HN 0.478 nan 8.150 nan 0.000 0.448 3062 F N 1.228 121.097 119.950 -0.135 0.000 2.134 3062 F HA -0.137 4.384 4.527 -0.009 0.000 0.299 3062 F C 2.477 178.138 175.800 -0.232 0.000 1.097 3062 F CA 1.856 59.699 58.000 -0.262 0.000 1.264 3062 F CB -0.287 38.430 39.000 -0.470 0.000 1.001 3062 F HN 0.190 nan 8.300 nan 0.000 0.479 3063 S N 0.374 116.003 115.700 -0.120 0.000 2.382 3063 S HA -0.180 4.284 4.470 -0.010 0.000 0.228 3063 S C 1.823 176.290 174.600 -0.223 0.000 1.027 3063 S CA 1.495 59.608 58.200 -0.144 0.000 0.991 3063 S CB -0.286 62.931 63.200 0.028 0.000 0.823 3063 S HN 0.416 nan 8.310 nan 0.000 0.469 3064 K N 1.323 121.614 120.400 -0.183 0.000 2.155 3064 K HA 0.141 4.455 4.320 -0.010 0.000 0.203 3064 K C 2.304 178.764 176.600 -0.234 0.000 1.052 3064 K CA 0.916 57.104 56.287 -0.165 0.000 0.948 3064 K CB -0.211 32.219 32.500 -0.117 0.000 0.728 3064 K HN 0.311 nan 8.250 nan 0.000 0.448 3065 A N 1.083 123.703 122.820 -0.335 0.000 1.930 3065 A HA -0.092 4.222 4.320 -0.010 0.000 0.217 3065 A C 2.051 179.370 177.584 -0.443 0.000 1.175 3065 A CA 1.144 52.961 52.037 -0.366 0.000 0.627 3065 A CB -0.229 18.517 19.000 -0.423 0.000 0.815 3065 A HN 0.109 nan 8.150 nan 0.000 0.443 3066 M N -1.582 117.663 119.600 -0.592 0.000 2.349 3066 M HA 0.066 4.541 4.480 -0.010 0.000 0.266 3066 M C 1.497 177.633 176.300 -0.273 0.000 1.076 3066 M CA 1.230 56.223 55.300 -0.512 0.000 1.126 3066 M CB -1.038 31.198 32.600 -0.606 0.000 1.392 3066 M HN 0.799 nan 8.290 nan 0.000 0.440 3067 G N 1.356 110.024 108.800 -0.220 0.000 2.212 3067 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.255 3067 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.255 3067 G C 0.260 175.101 174.900 -0.098 0.000 1.062 3067 G CA 0.613 45.635 45.100 -0.131 0.000 0.815 3067 G HN 0.479 nan 8.290 nan 0.000 0.497 3075 F N 0.979 120.887 119.950 -0.070 0.000 2.192 3075 F HA -0.110 4.411 4.527 -0.010 0.000 0.301 3075 F C 2.766 178.515 175.800 -0.085 0.000 1.079 3075 F CA 1.395 59.337 58.000 -0.097 0.000 1.303 3075 F CB 0.041 38.960 39.000 -0.135 0.000 1.024 3075 F HN 0.407 nan 8.300 nan 0.000 0.494 3076 Q N -0.245 119.629 119.800 0.122 0.000 2.364 3076 Q HA -0.132 4.202 4.340 -0.010 0.000 0.207 3076 Q C 1.251 177.256 176.000 0.008 0.000 0.970 3076 Q CA 0.993 56.817 55.803 0.035 0.000 0.888 3076 Q CB -0.465 28.287 28.738 0.022 0.000 0.951 3076 Q HN 0.497 nan 8.270 nan 0.000 0.469 3077 D N -0.168 120.245 120.400 0.021 0.000 2.340 3077 D HA 0.106 4.740 4.640 -0.010 0.000 0.220 3077 D C 0.261 176.536 176.300 -0.042 0.000 1.039 3077 D CA 0.242 54.242 54.000 0.000 0.000 0.866 3077 D CB 0.713 41.528 40.800 0.024 0.000 0.913 3077 D HN 0.180 nan 8.370 nan 0.000 0.523 3078 L N 0.656 121.835 121.223 -0.074 0.000 2.362 3078 L HA 0.484 4.818 4.340 -0.010 0.000 0.271 3078 L C -0.187 176.592 176.870 -0.151 0.000 1.002 3078 L CA -0.681 54.082 54.840 -0.128 0.000 0.818 3078 L CB 2.636 44.577 42.059 -0.196 0.000 1.298 3078 L HN -0.240 nan 8.230 nan 0.000 0.420 3079 E N 1.954 122.057 120.200 -0.161 0.000 2.290 3079 E HA 0.538 4.882 4.350 -0.010 0.000 0.274 3079 E C -1.965 174.369 176.600 -0.443 0.000 0.889 3079 E CA -0.585 55.665 56.400 -0.249 0.000 0.760 3079 E CB 2.693 32.292 29.700 -0.168 0.000 1.206 3079 E HN 0.320 nan 8.360 nan 0.000 0.419 3080 V N 6.059 125.644 119.914 -0.548 0.000 2.378 3080 V HA 0.429 4.544 4.120 -0.010 0.000 0.288 3080 V C -0.048 175.740 176.094 -0.510 0.000 1.016 3080 V CA -0.459 61.403 62.300 -0.730 0.000 0.840 3080 V CB 1.016 32.339 31.823 -0.834 0.000 0.994 3080 V HN 0.663 nan 8.190 nan 0.000 0.431 3081 L N 3.796 124.627 121.223 -0.653 0.000 2.341 3081 L HA 0.715 5.050 4.340 -0.010 0.000 0.267 3081 L C -0.251 176.440 176.870 -0.299 0.000 1.022 3081 L CA -0.987 53.608 54.840 -0.409 0.000 0.844 3081 L CB 1.586 43.417 42.059 -0.380 0.000 1.436 3081 L HN 0.475 nan 8.230 nan 0.000 0.483 3082 N N 0.815 119.514 118.700 -0.001 0.000 2.314 3082 N HA 0.258 4.992 4.740 -0.010 0.000 0.294 3082 N C -1.355 174.322 175.510 0.278 0.000 1.029 3082 N CA -0.490 52.653 53.050 0.156 0.000 0.845 3082 N CB 1.795 40.350 38.487 0.113 0.000 1.321 3082 N HN 0.667 nan 8.380 nan 0.000 0.481 3083 N N 0.390 119.276 118.700 0.310 0.000 2.364 3083 N HA 0.040 4.775 4.740 -0.010 0.000 0.264 3083 N C 1.071 176.633 175.510 0.086 0.000 1.263 3083 N CA -0.556 52.587 53.050 0.155 0.000 0.959 3083 N CB 1.076 39.546 38.487 -0.028 0.000 1.204 3083 N HN 0.438 nan 8.380 nan 0.000 0.550 3084 E N 0.897 121.122 120.200 0.041 0.000 2.219 3084 E HA -0.258 4.086 4.350 -0.010 0.000 0.198 3084 E C 1.100 177.722 176.600 0.035 0.000 0.998 3084 E CA 1.382 57.802 56.400 0.033 0.000 0.818 3084 E CB -0.367 29.341 29.700 0.014 0.000 0.741 3084 E HN 0.606 nan 8.360 nan 0.000 0.477 3085 R N -0.039 120.483 120.500 0.037 0.000 2.313 3085 R HA 0.096 4.430 4.340 -0.010 0.000 0.199 3085 R C 1.263 177.598 176.300 0.057 0.000 0.958 3085 R CA 0.575 56.699 56.100 0.041 0.000 1.047 3085 R CB 0.219 30.541 30.300 0.036 0.000 0.955 3085 R HN 0.469 nan 8.270 nan 0.000 0.481 3086 G N 0.433 109.276 108.800 0.072 0.000 2.175 3086 G HA2 -0.299 3.655 3.960 -0.010 0.000 0.244 3086 G HA3 -0.299 3.655 3.960 -0.010 0.000 0.244 3086 G C 0.178 175.138 174.900 0.101 0.000 0.982 3086 G CA 0.042 45.192 45.100 0.084 0.000 0.641 3086 G HN 0.498 nan 8.290 nan 0.000 0.527 3087 A N 1.694 124.580 122.820 0.110 0.000 2.366 3087 A HA 0.722 5.036 4.320 -0.010 0.000 0.272 3087 A C -1.287 176.403 177.584 0.176 0.000 1.135 3087 A CA -0.903 51.210 52.037 0.127 0.000 0.804 3087 A CB 0.732 19.803 19.000 0.118 0.000 1.064 3087 A HN 0.248 nan 8.150 nan 0.000 0.499 3088 P HA 0.397 nan 4.420 nan 0.000 0.274 3088 P C -1.287 176.088 177.300 0.124 0.000 1.231 3088 P CA 0.368 63.495 63.100 0.045 0.000 0.790 3088 P CB 0.516 32.188 31.700 -0.047 0.000 0.951 3089 Y N -1.564 118.660 120.300 -0.127 0.000 2.604 3089 Y HA 0.545 5.088 4.550 -0.010 0.000 0.331 3089 Y C -1.670 174.120 175.900 -0.183 0.000 1.158 3089 Y CA -1.552 56.499 58.100 -0.083 0.000 1.056 3089 Y CB 0.229 38.673 38.460 -0.026 0.000 1.330 3089 Y HN 0.027 nan 8.280 nan 0.000 0.457 3090 F N 2.710 122.604 119.950 -0.093 0.000 2.466 3090 F HA 0.283 4.806 4.527 -0.007 0.000 0.363 3090 F C 1.398 177.116 175.800 -0.137 0.000 1.109 3090 F CA 0.638 58.504 58.000 -0.224 0.000 1.161 3090 F CB 1.376 40.240 39.000 -0.226 0.000 1.117 3090 F HN 0.724 nan 8.300 nan 0.000 0.539 3091 S N 1.199 116.785 115.700 -0.190 0.000 2.496 3091 S HA 0.042 4.506 4.470 -0.010 0.000 0.224 3091 S C 0.370 174.978 174.600 0.013 0.000 0.996 3091 S CA -0.055 58.129 58.200 -0.027 0.000 0.927 3091 S CB 0.033 63.147 63.200 -0.144 0.000 0.774 3091 S HN 0.622 nan 8.310 nan 0.000 0.524 3092 Q N 0.263 120.058 119.800 -0.009 0.000 2.284 3092 Q HA 0.714 5.049 4.340 -0.010 0.000 0.269 3092 Q C -1.605 174.363 176.000 -0.054 0.000 1.026 3092 Q CA -0.070 55.722 55.803 -0.019 0.000 0.831 3092 Q CB 1.987 30.702 28.738 -0.040 0.000 1.322 3092 Q HN 0.452 nan 8.270 nan 0.000 0.419 3093 A N 4.050 126.819 122.820 -0.086 0.000 2.573 3093 A HA 0.565 4.880 4.320 -0.010 0.000 0.299 3093 A C -2.663 174.920 177.584 -0.002 0.000 1.060 3093 A CA -1.000 50.908 52.037 -0.214 0.000 0.736 3093 A CB 1.194 19.831 19.000 -0.605 0.000 1.280 3093 A HN 0.646 nan 8.150 nan 0.000 0.401 3094 P HA 0.258 nan 4.420 nan 0.000 0.246 3094 P C -0.897 176.594 177.300 0.319 0.000 1.675 3094 P CA 0.714 63.918 63.100 0.173 0.000 0.908 3094 P CB -0.893 30.908 31.700 0.169 0.000 1.890 3095 F N 0.854 120.850 119.950 0.078 0.000 2.604 3095 F HA 0.252 4.773 4.527 -0.010 0.000 0.316 3095 F C 0.677 176.492 175.800 0.025 0.000 1.136 3095 F CA -0.753 57.291 58.000 0.074 0.000 0.989 3095 F CB 1.684 40.778 39.000 0.156 0.000 1.258 3095 F HN -0.180 nan 8.300 nan 0.000 0.451 3096 S N 1.737 117.058 115.700 -0.632 0.000 2.540 3096 S HA 0.400 4.864 4.470 -0.010 0.000 0.218 3096 S C 0.804 175.055 174.600 -0.582 0.000 0.977 3096 S CA 0.117 58.040 58.200 -0.462 0.000 0.918 3096 S CB 0.131 63.156 63.200 -0.291 0.000 0.806 3096 S HN 0.796 nan 8.310 nan 0.000 0.496 3097 G N 1.365 109.462 108.800 -1.172 0.000 2.531 3097 G HA2 0.460 4.414 3.960 -0.010 0.000 0.281 3097 G HA3 0.460 4.414 3.960 -0.010 0.000 0.281 3097 G C -0.737 174.078 174.900 -0.141 0.000 1.382 3097 G CA -1.066 43.689 45.100 -0.575 0.000 1.045 3097 G HN 0.286 nan 8.290 nan 0.000 0.533 3098 K N -0.136 120.288 120.400 0.039 0.000 2.276 3098 K HA 0.327 4.642 4.320 -0.010 0.000 0.283 3098 K C -0.614 175.993 176.600 0.011 0.000 1.044 3098 K CA 0.128 56.364 56.287 -0.085 0.000 0.944 3098 K CB 1.517 33.878 32.500 -0.231 0.000 1.012 3098 K HN 0.211 nan 8.250 nan 0.000 0.472 3099 I N 3.087 123.598 120.570 -0.098 0.000 2.354 3099 I HA 0.191 4.355 4.170 -0.010 0.000 0.286 3099 I C -0.808 175.251 176.117 -0.096 0.000 1.007 3099 I CA -0.769 60.542 61.300 0.018 0.000 1.167 3099 I CB 0.615 38.671 38.000 0.094 0.000 1.320 3099 I HN 0.430 nan 8.210 nan 0.000 0.458 3100 W N 7.770 129.170 121.300 0.167 0.000 2.342 3100 W HA 0.495 5.149 4.660 -0.010 0.000 0.310 3100 W C -0.376 176.250 176.519 0.179 0.000 1.128 3100 W CA -0.560 56.878 57.345 0.155 0.000 1.322 3100 W CB 0.869 30.396 29.460 0.111 0.000 1.251 3100 W HN 0.282 nan 8.180 nan 0.000 0.439 3101 L N 3.517 124.968 121.223 0.381 0.000 2.346 3101 L HA 0.821 5.155 4.340 -0.010 0.000 0.274 3101 L C -0.418 176.606 176.870 0.257 0.000 1.007 3101 L CA -0.356 54.682 54.840 0.330 0.000 0.818 3101 L CB 2.073 44.355 42.059 0.371 0.000 1.284 3101 L HN 0.189 nan 8.230 nan 0.000 0.424 3102 S N 4.464 120.289 115.700 0.208 0.000 2.546 3102 S HA 0.800 5.265 4.470 -0.010 0.000 0.272 3102 S C -1.179 173.501 174.600 0.132 0.000 1.140 3102 S CA -0.533 57.764 58.200 0.162 0.000 0.920 3102 S CB 0.811 64.103 63.200 0.155 0.000 1.083 3102 S HN 0.582 nan 8.310 nan 0.000 0.476 3103 I N 2.313 122.952 120.570 0.114 0.000 2.730 3103 I HA 0.675 4.839 4.170 -0.010 0.000 0.298 3103 I C -0.309 175.887 176.117 0.132 0.000 1.089 3103 I CA -0.604 60.763 61.300 0.112 0.000 1.041 3103 I CB 2.373 40.421 38.000 0.080 0.000 1.235 3103 I HN 0.565 nan 8.210 nan 0.000 0.423 3104 S N 3.265 119.057 115.700 0.153 0.000 2.570 3104 S HA 0.633 5.097 4.470 -0.010 0.000 0.270 3104 S C -1.687 173.053 174.600 0.235 0.000 1.149 3104 S CA -0.525 57.769 58.200 0.156 0.000 0.837 3104 S CB 1.486 64.739 63.200 0.089 0.000 1.124 3104 S HN 0.846 nan 8.310 nan 0.000 0.465 3105 H N -0.266 118.856 119.070 0.087 0.000 3.064 3105 H HA 0.646 5.195 4.556 -0.012 0.000 0.352 3105 H C -0.920 174.467 175.328 0.098 0.000 1.260 3105 H CA -0.477 55.633 56.048 0.103 0.000 1.160 3105 H CB 1.043 30.862 29.762 0.095 0.000 1.879 3105 H HN 0.746 nan 8.280 nan 0.000 0.544 3106 T N -1.279 113.400 114.554 0.209 0.000 2.804 3106 T HA 0.167 4.511 4.350 -0.010 0.000 0.272 3106 T C 0.452 175.287 174.700 0.226 0.000 0.986 3106 T CA -0.499 61.685 62.100 0.140 0.000 0.999 3106 T CB 1.109 70.070 68.868 0.154 0.000 1.307 3106 T HN 0.464 nan 8.240 nan 0.000 0.586 3107 D N -0.042 120.439 120.400 0.134 0.000 2.263 3107 D HA -0.029 4.606 4.640 -0.010 0.000 0.208 3107 D C 1.909 178.219 176.300 0.017 0.000 0.971 3107 D CA 1.265 55.321 54.000 0.092 0.000 0.867 3107 D CB 0.094 40.927 40.800 0.055 0.000 0.929 3107 D HN 0.590 nan 8.370 nan 0.000 0.492 3108 Q N -1.588 118.203 119.800 -0.015 0.000 2.423 3108 Q HA 0.171 4.506 4.340 -0.010 0.000 0.231 3108 Q C -0.043 175.599 176.000 -0.596 0.000 0.894 3108 Q CA 0.261 55.876 55.803 -0.313 0.000 0.938 3108 Q CB 0.983 29.508 28.738 -0.356 0.000 1.079 3108 Q HN 0.147 nan 8.270 nan 0.000 0.552 3109 F N -0.817 119.182 119.950 0.082 0.000 2.640 3109 F HA 0.627 5.149 4.527 -0.008 0.000 0.324 3109 F C -0.565 175.311 175.800 0.127 0.000 1.077 3109 F CA -1.292 56.759 58.000 0.085 0.000 0.965 3109 F CB 1.653 40.694 39.000 0.068 0.000 1.351 3109 F HN -0.347 nan 8.300 nan 0.000 0.487 3110 V N 0.709 120.829 119.914 0.344 0.000 2.888 3110 V HA 0.799 4.913 4.120 -0.010 0.000 0.309 3110 V C -1.178 175.051 176.094 0.225 0.000 1.114 3110 V CA -0.277 62.180 62.300 0.262 0.000 0.940 3110 V CB 2.270 34.206 31.823 0.189 0.000 1.021 3110 V HN 0.918 nan 8.190 nan 0.000 0.426 3111 T N 3.143 117.807 114.554 0.183 0.000 2.900 3111 T HA 0.938 5.282 4.350 -0.010 0.000 0.295 3111 T C -0.578 174.199 174.700 0.129 0.000 1.044 3111 T CA -0.239 61.946 62.100 0.142 0.000 0.995 3111 T CB 1.869 70.801 68.868 0.107 0.000 1.072 3111 T HN 1.648 nan 8.240 nan 0.000 0.473 3112 A N 1.247 124.135 122.820 0.115 0.000 2.422 3112 A HA 0.854 5.168 4.320 -0.010 0.000 0.302 3112 A C -0.366 177.275 177.584 0.095 0.000 1.041 3112 A CA -0.845 51.258 52.037 0.109 0.000 0.708 3112 A CB 1.903 20.966 19.000 0.106 0.000 1.257 3112 A HN 1.079 nan 8.150 nan 0.000 0.414 3113 S N 0.933 116.704 115.700 0.118 0.000 2.557 3113 S HA 0.712 5.176 4.470 -0.010 0.000 0.291 3113 S C -1.417 173.283 174.600 0.168 0.000 1.116 3113 S CA -0.380 57.890 58.200 0.118 0.000 0.992 3113 S CB 1.254 64.543 63.200 0.149 0.000 1.028 3113 S HN 1.077 nan 8.310 nan 0.000 0.484 3114 V N 5.972 125.968 119.914 0.137 0.000 2.638 3114 V HA 0.587 4.701 4.120 -0.010 0.000 0.306 3114 V C -0.837 175.394 176.094 0.228 0.000 1.052 3114 V CA -0.571 61.837 62.300 0.179 0.000 0.885 3114 V CB 1.750 33.637 31.823 0.107 0.000 0.999 3114 V HN 0.864 nan 8.190 nan 0.000 0.424 3115 I N 5.637 126.374 120.570 0.278 0.000 2.418 3115 I HA 0.459 4.624 4.170 -0.010 0.000 0.287 3115 I C -0.687 175.577 176.117 0.244 0.000 1.008 3115 I CA -0.471 60.988 61.300 0.265 0.000 1.104 3115 I CB 1.817 39.953 38.000 0.226 0.000 1.264 3115 I HN 0.322 nan 8.210 nan 0.000 0.438 3116 L N 6.197 127.461 121.223 0.069 0.000 2.292 3116 L HA 0.523 4.857 4.340 -0.010 0.000 0.284 3116 L C -0.010 176.978 176.870 0.197 0.000 1.065 3116 L CA -0.162 54.668 54.840 -0.015 0.000 0.806 3116 L CB 1.301 43.047 42.059 -0.523 0.000 1.175 3116 L HN 0.640 nan 8.230 nan 0.000 0.431 3117 E N 2.535 122.968 120.200 0.388 0.000 2.340 3117 E HA 0.453 4.797 4.350 -0.010 0.000 0.273 3117 E C -1.358 175.442 176.600 0.334 0.000 0.891 3117 E CA -0.586 56.028 56.400 0.357 0.000 0.757 3117 E CB 2.448 32.419 29.700 0.451 0.000 1.231 3117 E HN 0.445 nan 8.360 nan 0.000 0.439 3118 E N 0.000 120.333 120.200 0.222 0.000 2.725 3118 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 3118 E CA 0.000 56.476 56.400 0.126 0.000 0.976 3118 E CB 0.000 29.767 29.700 0.111 0.000 0.812 3118 E HN 0.000 nan 8.360 nan 0.000 0.440