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 2py8_1_B DATA FIRST_RESID 2 DATA SEQUENCE QTKHIAQATV KVLQSYLTYQ AVLRIQSELG ETNPPQAIWL NQYLASHSIQ DATA SEQUENCE NGETFLTELL DENKELVLRI LAVREDIAES VLDFLPGMTR NSLAESNIAH DATA SEQUENCE RRHLLERLTR TVAE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.008 176.000 0.013 0.000 1.003 2 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 2 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 3 T N 1.893 116.434 114.554 -0.021 0.000 2.665 3 T HA -0.185 4.165 4.350 0.000 0.000 0.268 3 T C 1.580 176.261 174.700 -0.032 0.000 1.035 3 T CA 1.937 64.026 62.100 -0.019 0.000 1.151 3 T CB -0.189 68.664 68.868 -0.025 0.000 0.862 3 T HN 0.248 nan 8.240 nan 0.000 0.438 4 K N -0.133 120.209 120.400 -0.096 0.000 2.026 4 K HA -0.178 4.142 4.320 0.000 0.000 0.208 4 K C 2.308 178.878 176.600 -0.050 0.000 1.048 4 K CA 1.349 57.566 56.287 -0.116 0.000 0.929 4 K CB -0.146 32.220 32.500 -0.224 0.000 0.713 4 K HN 0.403 nan 8.250 nan 0.000 0.439 5 H N 0.505 119.578 119.070 0.005 0.000 2.387 5 H HA -0.071 4.485 4.556 0.000 0.000 0.299 5 H C 2.154 177.486 175.328 0.006 0.000 1.090 5 H CA 1.317 57.368 56.048 0.006 0.000 1.332 5 H CB -0.180 29.584 29.762 0.005 0.000 1.386 5 H HN 0.237 nan 8.280 nan 0.000 0.516 6 I N 0.253 120.893 120.570 0.118 0.000 2.286 6 I HA -0.192 3.978 4.170 0.000 0.000 0.245 6 I C 2.736 178.882 176.117 0.049 0.000 1.104 6 I CA 0.823 62.164 61.300 0.067 0.000 1.397 6 I CB -0.308 37.718 38.000 0.043 0.000 1.072 6 I HN 0.143 nan 8.210 nan 0.000 0.417 7 A N 0.520 123.364 122.820 0.039 0.000 1.873 7 A HA -0.304 4.016 4.320 0.000 0.000 0.218 7 A C 2.254 179.862 177.584 0.040 0.000 1.193 7 A CA 1.906 53.961 52.037 0.030 0.000 0.629 7 A CB -0.779 18.230 19.000 0.016 0.000 0.826 7 A HN 0.468 nan 8.150 nan 0.000 0.447 8 Q N -0.834 119.000 119.800 0.057 0.000 2.084 8 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 8 Q C 2.427 178.460 176.000 0.056 0.000 0.978 8 Q CA 1.460 57.301 55.803 0.063 0.000 0.844 8 Q CB -0.410 28.384 28.738 0.095 0.000 0.898 8 Q HN 0.702 nan 8.270 nan 0.000 0.426 9 A N 0.350 123.204 122.820 0.057 0.000 1.933 9 A HA -0.175 4.145 4.320 0.000 0.000 0.218 9 A C 2.214 179.819 177.584 0.034 0.000 1.175 9 A CA 1.846 53.907 52.037 0.041 0.000 0.628 9 A CB -0.779 18.242 19.000 0.036 0.000 0.814 9 A HN 0.317 nan 8.150 nan 0.000 0.444 10 T N -0.496 114.078 114.554 0.033 0.000 2.821 10 T HA -0.078 4.272 4.350 0.000 0.000 0.267 10 T C 1.854 176.575 174.700 0.035 0.000 1.046 10 T CA 1.365 63.481 62.100 0.027 0.000 1.139 10 T CB -0.333 68.549 68.868 0.023 0.000 0.871 10 T HN 0.144 nan 8.240 nan 0.000 0.454 11 V N 1.548 121.485 119.914 0.039 0.000 2.343 11 V HA -0.201 3.919 4.120 0.000 0.000 0.247 11 V C 2.441 178.566 176.094 0.051 0.000 1.051 11 V CA 1.618 63.945 62.300 0.044 0.000 1.036 11 V CB -0.462 31.386 31.823 0.041 0.000 0.654 11 V HN 0.482 nan 8.190 nan 0.000 0.451 12 K N -0.445 119.984 120.400 0.048 0.000 2.026 12 K HA -0.127 4.193 4.320 0.000 0.000 0.208 12 K C 2.084 178.720 176.600 0.059 0.000 1.048 12 K CA 1.383 57.701 56.287 0.052 0.000 0.929 12 K CB -0.454 32.073 32.500 0.045 0.000 0.713 12 K HN 0.307 nan 8.250 nan 0.000 0.439 13 V N 2.130 122.074 119.914 0.050 0.000 2.332 13 V HA -0.263 3.857 4.120 0.000 0.000 0.248 13 V C 2.232 178.378 176.094 0.088 0.000 1.055 13 V CA 1.582 63.913 62.300 0.053 0.000 1.038 13 V CB -0.362 31.476 31.823 0.025 0.000 0.651 13 V HN 0.349 nan 8.190 nan 0.000 0.450 14 L N -0.596 120.676 121.223 0.083 0.000 2.027 14 L HA -0.240 4.100 4.340 0.000 0.000 0.206 14 L C 2.648 179.605 176.870 0.145 0.000 1.074 14 L CA 2.085 56.994 54.840 0.116 0.000 0.745 14 L CB -0.307 41.802 42.059 0.084 0.000 0.898 14 L HN 0.428 nan 8.230 nan 0.000 0.433 15 Q N -0.791 119.072 119.800 0.105 0.000 2.084 15 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 15 Q C 2.167 178.228 176.000 0.101 0.000 0.978 15 Q CA 2.138 57.997 55.803 0.094 0.000 0.844 15 Q CB 0.102 28.884 28.738 0.074 0.000 0.898 15 Q HN 0.438 nan 8.270 nan 0.000 0.426 16 S N -0.297 115.466 115.700 0.106 0.000 2.368 16 S HA -0.182 4.288 4.470 0.000 0.000 0.225 16 S C 1.493 176.171 174.600 0.131 0.000 1.030 16 S CA 1.202 59.462 58.200 0.100 0.000 0.999 16 S CB -0.491 62.759 63.200 0.083 0.000 0.844 16 S HN 0.500 nan 8.310 nan 0.000 0.459 17 Y N 2.227 122.557 120.300 0.050 0.000 2.181 17 Y HA -0.067 4.483 4.550 0.000 0.000 0.288 17 Y C 1.873 177.845 175.900 0.120 0.000 1.146 17 Y CA 1.151 59.301 58.100 0.083 0.000 1.164 17 Y CB -0.477 38.019 38.460 0.060 0.000 0.982 17 Y HN 0.149 nan 8.280 nan 0.000 0.515 18 L N -1.105 120.160 121.223 0.071 0.000 2.083 18 L HA -0.255 4.085 4.340 0.000 0.000 0.209 18 L C 2.283 179.127 176.870 -0.043 0.000 1.083 18 L CA 1.744 56.578 54.840 -0.012 0.000 0.752 18 L CB -1.000 41.092 42.059 0.055 0.000 0.899 18 L HN 0.182 nan 8.230 nan 0.000 0.433 19 T N -1.066 113.491 114.554 0.005 0.000 2.684 19 T HA -0.300 4.050 4.350 0.000 0.000 0.267 19 T C 1.698 176.373 174.700 -0.042 0.000 1.036 19 T CA 1.863 63.968 62.100 0.008 0.000 1.148 19 T CB -0.483 68.415 68.868 0.049 0.000 0.863 19 T HN 0.404 nan 8.240 nan 0.000 0.436 20 Y N 1.536 121.713 120.300 -0.205 0.000 2.181 20 Y HA -0.221 4.329 4.550 0.000 0.000 0.288 20 Y C 2.756 178.506 175.900 -0.250 0.000 1.146 20 Y CA 1.553 59.501 58.100 -0.253 0.000 1.164 20 Y CB -0.236 38.061 38.460 -0.273 0.000 0.982 20 Y HN 0.057 nan 8.280 nan 0.000 0.515 21 Q N 0.758 120.304 119.800 -0.423 0.000 2.084 21 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 21 Q C 2.359 178.183 176.000 -0.293 0.000 0.978 21 Q CA 1.927 57.460 55.803 -0.450 0.000 0.844 21 Q CB -0.677 27.851 28.738 -0.350 0.000 0.898 21 Q HN 0.601 nan 8.270 nan 0.000 0.426 22 A N -0.893 121.816 122.820 -0.185 0.000 1.898 22 A HA -0.115 4.205 4.320 0.000 0.000 0.216 22 A C 2.268 179.786 177.584 -0.109 0.000 1.181 22 A CA 1.524 53.496 52.037 -0.108 0.000 0.620 22 A CB -0.748 18.225 19.000 -0.045 0.000 0.819 22 A HN 0.251 nan 8.150 nan 0.000 0.442 23 V N 0.226 120.060 119.914 -0.134 0.000 2.343 23 V HA -0.259 3.861 4.120 0.000 0.000 0.247 23 V C 2.573 178.579 176.094 -0.146 0.000 1.051 23 V CA 1.914 64.160 62.300 -0.091 0.000 1.036 23 V CB -0.742 31.041 31.823 -0.067 0.000 0.654 23 V HN 0.574 nan 8.190 nan 0.000 0.451 24 L N -0.464 120.578 121.223 -0.302 0.000 1.989 24 L HA -0.250 4.090 4.340 0.000 0.000 0.211 24 L C 2.722 179.504 176.870 -0.148 0.000 1.071 24 L CA 2.122 56.801 54.840 -0.268 0.000 0.749 24 L CB -0.648 41.168 42.059 -0.406 0.000 0.890 24 L HN 0.254 nan 8.230 nan 0.000 0.431 25 R N 0.621 121.038 120.500 -0.139 0.000 2.096 25 R HA -0.192 4.148 4.340 0.000 0.000 0.240 25 R C 2.140 178.409 176.300 -0.052 0.000 1.139 25 R CA 1.766 57.817 56.100 -0.083 0.000 0.952 25 R CB -0.384 29.873 30.300 -0.072 0.000 0.854 25 R HN 0.290 nan 8.270 nan 0.000 0.436 26 I N 0.137 120.681 120.570 -0.044 0.000 2.439 26 I HA -0.232 3.938 4.170 0.000 0.000 0.251 26 I C 2.363 178.479 176.117 -0.002 0.000 1.139 26 I CA 1.092 62.383 61.300 -0.015 0.000 1.438 26 I CB -0.249 37.752 38.000 0.001 0.000 1.085 26 I HN 0.328 nan 8.210 nan 0.000 0.427 27 Q N 0.256 120.050 119.800 -0.009 0.000 2.096 27 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 27 Q C 2.434 178.435 176.000 0.002 0.000 0.982 27 Q CA 2.045 57.853 55.803 0.009 0.000 0.850 27 Q CB -0.083 28.656 28.738 0.001 0.000 0.901 27 Q HN 0.460 nan 8.270 nan 0.000 0.422 28 S N 0.901 116.591 115.700 -0.016 0.000 2.351 28 S HA -0.202 4.268 4.470 0.000 0.000 0.220 28 S C 1.736 176.332 174.600 -0.007 0.000 1.035 28 S CA 1.401 59.593 58.200 -0.014 0.000 1.031 28 S CB -0.319 62.867 63.200 -0.024 0.000 0.928 28 S HN 0.373 nan 8.310 nan 0.000 0.433 29 E N 0.942 121.136 120.200 -0.010 0.000 2.097 29 E HA -0.157 4.193 4.350 0.000 0.000 0.196 29 E C 2.036 178.635 176.600 -0.002 0.000 1.000 29 E CA 1.161 57.557 56.400 -0.008 0.000 0.804 29 E CB -0.389 29.305 29.700 -0.011 0.000 0.740 29 E HN 0.420 nan 8.360 nan 0.000 0.454 30 L N 0.018 121.244 121.223 0.004 0.000 2.201 30 L HA -0.040 4.300 4.340 0.000 0.000 0.212 30 L C 2.443 179.322 176.870 0.015 0.000 1.105 30 L CA 0.764 55.610 54.840 0.011 0.000 0.775 30 L CB -0.470 41.603 42.059 0.024 0.000 0.913 30 L HN 0.208 nan 8.230 nan 0.000 0.440 31 G N -0.575 108.234 108.800 0.015 0.000 2.586 31 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 31 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 31 G C 1.335 176.241 174.900 0.010 0.000 1.128 31 G CA 0.431 45.541 45.100 0.016 0.000 0.774 31 G HN 0.449 nan 8.290 nan 0.000 0.543 32 E N -0.908 119.295 120.200 0.006 0.000 2.290 32 E HA 0.015 4.365 4.350 0.000 0.000 0.195 32 E C 2.496 179.097 176.600 0.002 0.000 0.938 32 E CA 0.439 56.840 56.400 0.003 0.000 1.018 32 E CB -0.047 29.653 29.700 -0.001 0.000 1.042 32 E HN 0.179 nan 8.360 nan 0.000 0.483 33 T N 1.617 116.170 114.554 -0.001 0.000 2.569 33 T HA -0.129 4.221 4.350 0.000 0.000 0.263 33 T C 1.057 175.755 174.700 -0.004 0.000 1.074 33 T CA 1.457 63.554 62.100 -0.005 0.000 1.176 33 T CB -0.220 68.643 68.868 -0.009 0.000 0.863 33 T HN -0.065 nan 8.240 nan 0.000 0.410 34 N N 1.090 119.788 118.700 -0.003 0.000 2.841 34 N HA 0.291 5.031 4.740 0.000 0.000 0.257 34 N C -2.452 173.065 175.510 0.012 0.000 1.396 34 N CA -2.197 50.851 53.050 -0.004 0.000 0.823 34 N CB 1.389 39.864 38.487 -0.019 0.000 1.162 34 N HN -0.027 nan 8.380 nan 0.000 0.503 35 P HA -0.050 nan 4.420 nan 0.000 0.216 35 P C -1.420 175.911 177.300 0.051 0.000 1.150 35 P CA 1.044 64.164 63.100 0.034 0.000 0.843 35 P CB -0.388 31.329 31.700 0.028 0.000 0.787 36 P HA -0.189 nan 4.420 nan 0.000 0.216 36 P C 1.786 179.137 177.300 0.086 0.000 1.154 36 P CA 1.630 64.763 63.100 0.056 0.000 0.865 36 P CB -0.490 31.223 31.700 0.022 0.000 0.789 37 Q N -1.525 118.303 119.800 0.047 0.000 2.212 37 Q HA 0.040 4.380 4.340 0.000 0.000 0.199 37 Q C 2.174 178.267 176.000 0.156 0.000 0.950 37 Q CA 1.237 57.074 55.803 0.056 0.000 0.863 37 Q CB -0.620 28.092 28.738 -0.043 0.000 0.944 37 Q HN 0.171 nan 8.270 nan 0.000 0.465 38 A N 1.481 124.367 122.820 0.110 0.000 1.877 38 A HA -0.162 4.158 4.320 0.000 0.000 0.216 38 A C 2.028 179.699 177.584 0.145 0.000 1.186 38 A CA 0.972 53.077 52.037 0.112 0.000 0.620 38 A CB -0.613 18.428 19.000 0.069 0.000 0.822 38 A HN 0.317 nan 8.150 nan 0.000 0.443 39 I N -1.785 118.870 120.570 0.141 0.000 2.226 39 I HA -0.226 3.944 4.170 0.000 0.000 0.245 39 I C 2.164 178.395 176.117 0.190 0.000 1.100 39 I CA 1.651 63.033 61.300 0.136 0.000 1.374 39 I CB -0.688 37.379 38.000 0.111 0.000 1.057 39 I HN 0.712 nan 8.210 nan 0.000 0.413 40 W N 0.989 122.318 121.300 0.049 0.000 2.355 40 W HA -0.280 4.380 4.660 0.000 0.000 0.309 40 W C 2.412 178.994 176.519 0.106 0.000 1.206 40 W CA 1.546 58.930 57.345 0.066 0.000 1.284 40 W CB -0.438 29.042 29.460 0.033 0.000 1.145 40 W HN 0.150 nan 8.180 nan 0.000 0.502 41 L N 1.732 123.243 121.223 0.481 0.000 2.012 41 L HA -0.257 4.083 4.340 0.000 0.000 0.210 41 L C 1.825 178.818 176.870 0.204 0.000 1.073 41 L CA 2.291 57.346 54.840 0.358 0.000 0.748 41 L CB -1.465 40.773 42.059 0.299 0.000 0.891 41 L HN -0.047 nan 8.230 nan 0.000 0.431 42 N N -0.468 118.321 118.700 0.148 0.000 2.104 42 N HA -0.197 4.543 4.740 0.000 0.000 0.190 42 N C 1.833 177.377 175.510 0.057 0.000 1.024 42 N CA 1.506 54.615 53.050 0.100 0.000 0.853 42 N CB -0.232 38.301 38.487 0.077 0.000 1.008 42 N HN 0.542 nan 8.380 nan 0.000 0.424 43 Q N -1.163 118.640 119.800 0.004 0.000 2.119 43 Q HA -0.131 4.209 4.340 0.000 0.000 0.201 43 Q C 1.568 177.514 176.000 -0.091 0.000 0.972 43 Q CA 1.022 56.786 55.803 -0.066 0.000 0.847 43 Q CB -0.177 28.489 28.738 -0.120 0.000 0.903 43 Q HN 0.503 nan 8.270 nan 0.000 0.433 44 Y N 0.997 121.126 120.300 -0.286 0.000 2.181 44 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 44 Y C 1.834 177.804 175.900 0.116 0.000 1.146 44 Y CA 1.200 59.154 58.100 -0.244 0.000 1.164 44 Y CB 0.004 38.125 38.460 -0.565 0.000 0.982 44 Y HN 0.020 nan 8.280 nan 0.000 0.515 45 L N -0.544 120.826 121.223 0.245 0.000 2.083 45 L HA -0.227 4.113 4.340 0.000 0.000 0.209 45 L C 2.685 179.613 176.870 0.096 0.000 1.083 45 L CA 1.087 56.071 54.840 0.241 0.000 0.752 45 L CB -0.770 41.412 42.059 0.205 0.000 0.899 45 L HN 0.322 nan 8.230 nan 0.000 0.433 46 A N -0.604 122.236 122.820 0.033 0.000 2.019 46 A HA -0.171 4.149 4.320 0.000 0.000 0.219 46 A C 2.189 179.728 177.584 -0.075 0.000 1.164 46 A CA 1.931 53.958 52.037 -0.017 0.000 0.644 46 A CB -0.354 18.629 19.000 -0.029 0.000 0.805 46 A HN 0.520 nan 8.150 nan 0.000 0.449 47 S N -2.176 113.439 115.700 -0.141 0.000 2.780 47 S HA 0.327 4.797 4.470 0.000 0.000 0.248 47 S C -0.206 174.034 174.600 -0.601 0.000 1.036 47 S CA -0.534 57.472 58.200 -0.323 0.000 1.061 47 S CB -0.203 62.772 63.200 -0.375 0.000 1.037 47 S HN 0.510 nan 8.310 nan 0.000 0.584 48 H N 1.199 120.145 119.070 -0.206 0.000 2.744 48 H HA 0.622 5.178 4.556 0.000 0.000 0.339 48 H C -0.624 174.765 175.328 0.101 0.000 1.004 48 H CA -0.486 55.488 56.048 -0.124 0.000 1.257 48 H CB 1.683 31.210 29.762 -0.392 0.000 1.552 48 H HN 0.184 nan 8.280 nan 0.000 0.522 49 S N 2.332 118.140 115.700 0.181 0.000 2.564 49 S HA 0.130 4.600 4.470 0.000 0.000 0.278 49 S C 0.923 175.633 174.600 0.184 0.000 1.333 49 S CA -0.455 57.819 58.200 0.125 0.000 1.048 49 S CB 0.269 63.508 63.200 0.064 0.000 0.900 49 S HN 0.724 nan 8.310 nan 0.000 0.505 50 I N 3.944 124.489 120.570 -0.042 0.000 3.974 50 I HA 0.169 4.339 4.170 0.000 0.000 0.334 50 I C 1.333 177.381 176.117 -0.115 0.000 1.437 50 I CA -0.121 61.013 61.300 -0.278 0.000 1.113 50 I CB -0.067 37.608 38.000 -0.542 0.000 1.063 50 I HN 0.621 nan 8.210 nan 0.000 0.400 51 Q N 0.900 120.679 119.800 -0.035 0.000 2.123 51 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 51 Q C 0.800 176.814 176.000 0.024 0.000 0.966 51 Q CA 0.892 56.684 55.803 -0.018 0.000 0.845 51 Q CB -0.357 28.373 28.738 -0.013 0.000 0.907 51 Q HN 0.375 nan 8.270 nan 0.000 0.439 52 N N 0.619 119.355 118.700 0.060 0.000 2.589 52 N HA 0.112 4.853 4.740 0.000 0.000 0.232 52 N C 0.801 176.392 175.510 0.135 0.000 1.015 52 N CA 0.148 53.249 53.050 0.086 0.000 0.931 52 N CB 0.994 39.532 38.487 0.087 0.000 1.150 52 N HN 0.095 nan 8.380 nan 0.000 0.512 53 G N 2.631 111.498 108.800 0.112 0.000 2.469 53 G HA2 -0.255 3.706 3.960 0.000 0.000 0.220 53 G HA3 -0.255 3.706 3.960 0.000 0.000 0.220 53 G C 1.165 176.195 174.900 0.217 0.000 1.136 53 G CA 0.681 45.872 45.100 0.152 0.000 0.759 53 G HN 0.530 nan 8.290 nan 0.000 0.562 54 E N 0.169 120.461 120.200 0.153 0.000 2.046 54 E HA -0.053 4.297 4.350 0.000 0.000 0.190 54 E C 2.798 179.480 176.600 0.136 0.000 0.982 54 E CA 1.148 57.626 56.400 0.129 0.000 0.800 54 E CB -0.957 28.796 29.700 0.089 0.000 0.756 54 E HN 0.295 nan 8.360 nan 0.000 0.449 55 T N 1.364 116.003 114.554 0.141 0.000 2.746 55 T HA -0.138 4.212 4.350 0.000 0.000 0.267 55 T C 1.595 176.403 174.700 0.179 0.000 1.039 55 T CA 1.129 63.310 62.100 0.134 0.000 1.142 55 T CB -0.406 68.535 68.868 0.122 0.000 0.866 55 T HN 0.172 nan 8.240 nan 0.000 0.444 56 F N 1.428 121.436 119.950 0.098 0.000 2.102 56 F HA -0.048 4.479 4.527 0.000 0.000 0.298 56 F C 1.912 177.788 175.800 0.126 0.000 1.105 56 F CA 1.275 59.355 58.000 0.134 0.000 1.239 56 F CB -0.315 38.766 39.000 0.135 0.000 0.991 56 F HN 0.052 nan 8.300 nan 0.000 0.474 57 L N -0.501 120.828 121.223 0.177 0.000 2.056 57 L HA -0.209 4.131 4.340 0.000 0.000 0.207 57 L C 2.382 179.234 176.870 -0.031 0.000 1.078 57 L CA 1.721 56.586 54.840 0.041 0.000 0.749 57 L CB -1.163 40.977 42.059 0.134 0.000 0.901 57 L HN 0.162 nan 8.230 nan 0.000 0.433 58 T N -0.561 114.003 114.554 0.018 0.000 2.746 58 T HA -0.197 4.153 4.350 0.000 0.000 0.267 58 T C 1.727 176.420 174.700 -0.013 0.000 1.039 58 T CA 1.481 63.587 62.100 0.010 0.000 1.142 58 T CB -0.138 68.751 68.868 0.034 0.000 0.866 58 T HN 0.411 nan 8.240 nan 0.000 0.444 59 E N 0.521 120.711 120.200 -0.017 0.000 2.107 59 E HA 0.060 4.410 4.350 0.000 0.000 0.191 59 E C 2.235 178.799 176.600 -0.061 0.000 0.982 59 E CA 0.386 56.783 56.400 -0.006 0.000 0.809 59 E CB -0.155 29.575 29.700 0.051 0.000 0.756 59 E HN 0.324 nan 8.360 nan 0.000 0.459 60 L N 1.003 122.108 121.223 -0.197 0.000 2.093 60 L HA -0.153 4.187 4.340 0.000 0.000 0.208 60 L C 2.368 179.121 176.870 -0.194 0.000 1.085 60 L CA 0.662 55.301 54.840 -0.333 0.000 0.755 60 L CB -0.114 41.616 42.059 -0.547 0.000 0.904 60 L HN 0.236 nan 8.230 nan 0.000 0.435 61 L N 0.157 121.305 121.223 -0.126 0.000 2.127 61 L HA -0.259 4.081 4.340 0.000 0.000 0.211 61 L C 1.860 178.693 176.870 -0.062 0.000 1.089 61 L CA 1.843 56.634 54.840 -0.081 0.000 0.757 61 L CB -0.793 41.238 42.059 -0.047 0.000 0.899 61 L HN 0.267 nan 8.230 nan 0.000 0.434 62 D N -1.133 119.241 120.400 -0.043 0.000 2.347 62 D HA -0.103 4.537 4.640 0.000 0.000 0.215 62 D C 1.801 178.093 176.300 -0.014 0.000 0.976 62 D CA 0.607 54.596 54.000 -0.019 0.000 0.884 62 D CB 0.477 41.281 40.800 0.006 0.000 0.915 62 D HN 0.454 nan 8.370 nan 0.000 0.526 63 E N -0.400 119.780 120.200 -0.032 0.000 2.332 63 E HA 0.089 4.439 4.350 0.000 0.000 0.202 63 E C 0.133 176.680 176.600 -0.088 0.000 0.877 63 E CA 0.096 56.501 56.400 0.008 0.000 0.979 63 E CB 0.680 30.433 29.700 0.087 0.000 0.969 63 E HN -0.111 nan 8.360 nan 0.000 0.495 64 N N 0.190 118.792 118.700 -0.164 0.000 2.751 64 N HA 0.010 4.750 4.740 0.000 0.000 0.238 64 N C 0.067 175.466 175.510 -0.186 0.000 1.351 64 N CA 0.078 52.975 53.050 -0.254 0.000 0.751 64 N CB 0.523 38.733 38.487 -0.462 0.000 1.342 64 N HN 0.074 nan 8.380 nan 0.000 0.540 65 K N 0.837 121.156 120.400 -0.136 0.000 2.103 65 K HA -0.105 4.215 4.320 0.000 0.000 0.207 65 K C 0.581 177.125 176.600 -0.094 0.000 1.048 65 K CA 0.970 57.199 56.287 -0.098 0.000 0.930 65 K CB 0.153 32.609 32.500 -0.073 0.000 0.716 65 K HN 0.164 nan 8.250 nan 0.000 0.444 66 E N 1.594 121.727 120.200 -0.111 0.000 2.058 66 E HA -0.154 4.196 4.350 0.000 0.000 0.194 66 E C 2.265 178.813 176.600 -0.086 0.000 0.997 66 E CA 1.084 57.426 56.400 -0.096 0.000 0.801 66 E CB -0.458 29.174 29.700 -0.113 0.000 0.746 66 E HN 0.384 nan 8.360 nan 0.000 0.450 67 L N 0.499 121.655 121.223 -0.112 0.000 2.012 67 L HA -0.202 4.138 4.340 0.000 0.000 0.210 67 L C 2.585 179.433 176.870 -0.037 0.000 1.073 67 L CA 0.976 55.772 54.840 -0.074 0.000 0.748 67 L CB -0.485 41.522 42.059 -0.087 0.000 0.891 67 L HN 0.012 nan 8.230 nan 0.000 0.431 68 V N 0.086 119.967 119.914 -0.054 0.000 2.332 68 V HA -0.318 3.802 4.120 0.000 0.000 0.248 68 V C 2.371 178.461 176.094 -0.007 0.000 1.055 68 V CA 1.801 64.088 62.300 -0.022 0.000 1.038 68 V CB -0.453 31.345 31.823 -0.042 0.000 0.651 68 V HN 0.357 nan 8.190 nan 0.000 0.450 69 L N -0.827 120.383 121.223 -0.022 0.000 2.046 69 L HA -0.146 4.194 4.340 0.000 0.000 0.208 69 L C 2.815 179.680 176.870 -0.008 0.000 1.077 69 L CA 1.418 56.250 54.840 -0.014 0.000 0.747 69 L CB -0.675 41.370 42.059 -0.023 0.000 0.896 69 L HN 0.196 nan 8.230 nan 0.000 0.432 70 R N 0.644 121.136 120.500 -0.014 0.000 2.081 70 R HA -0.113 4.228 4.340 0.000 0.000 0.235 70 R C 2.180 178.482 176.300 0.004 0.000 1.131 70 R CA 1.526 57.620 56.100 -0.009 0.000 0.960 70 R CB -0.459 29.831 30.300 -0.016 0.000 0.856 70 R HN 0.380 nan 8.270 nan 0.000 0.436 71 I N 0.739 121.320 120.570 0.018 0.000 2.226 71 I HA -0.301 3.869 4.170 0.000 0.000 0.245 71 I C 2.306 178.443 176.117 0.032 0.000 1.100 71 I CA 1.041 62.363 61.300 0.037 0.000 1.374 71 I CB -0.271 37.779 38.000 0.083 0.000 1.057 71 I HN 0.111 nan 8.210 nan 0.000 0.413 72 L N 0.512 121.753 121.223 0.030 0.000 2.079 72 L HA -0.224 4.116 4.340 0.000 0.000 0.210 72 L C 2.812 179.693 176.870 0.018 0.000 1.081 72 L CA 1.423 56.279 54.840 0.028 0.000 0.752 72 L CB -0.701 41.372 42.059 0.023 0.000 0.896 72 L HN 0.263 nan 8.230 nan 0.000 0.433 73 A N -0.627 122.200 122.820 0.010 0.000 1.897 73 A HA -0.102 4.218 4.320 0.000 0.000 0.215 73 A C 2.292 179.879 177.584 0.006 0.000 1.181 73 A CA 1.399 53.440 52.037 0.006 0.000 0.620 73 A CB -0.681 18.320 19.000 0.001 0.000 0.821 73 A HN 0.174 nan 8.150 nan 0.000 0.443 74 V N 0.095 120.011 119.914 0.003 0.000 2.515 74 V HA -0.200 3.920 4.120 0.000 0.000 0.250 74 V C 2.604 178.697 176.094 -0.001 0.000 1.058 74 V CA 2.085 64.383 62.300 -0.003 0.000 1.064 74 V CB -0.793 31.023 31.823 -0.012 0.000 0.675 74 V HN 0.659 nan 8.190 nan 0.000 0.461 75 R N -0.098 120.405 120.500 0.005 0.000 2.120 75 R HA -0.157 4.183 4.340 0.000 0.000 0.234 75 R C 2.296 178.607 176.300 0.018 0.000 1.123 75 R CA 1.342 57.448 56.100 0.010 0.000 0.975 75 R CB -0.113 30.200 30.300 0.022 0.000 0.866 75 R HN 0.443 nan 8.270 nan 0.000 0.446 76 E N 0.788 120.999 120.200 0.019 0.000 2.077 76 E HA -0.174 4.176 4.350 0.000 0.000 0.193 76 E C 1.471 178.084 176.600 0.022 0.000 0.989 76 E CA 1.244 57.657 56.400 0.021 0.000 0.800 76 E CB -0.097 29.613 29.700 0.017 0.000 0.746 76 E HN 0.420 nan 8.360 nan 0.000 0.452 77 D N 0.334 120.744 120.400 0.017 0.000 2.117 77 D HA -0.098 4.542 4.640 0.000 0.000 0.198 77 D C 2.182 178.497 176.300 0.025 0.000 0.982 77 D CA 0.613 54.624 54.000 0.018 0.000 0.828 77 D CB -0.177 40.629 40.800 0.011 0.000 0.967 77 D HN 0.226 nan 8.370 nan 0.000 0.464 78 I N 1.450 122.031 120.570 0.019 0.000 2.163 78 I HA -0.247 3.923 4.170 0.000 0.000 0.240 78 I C 2.614 178.759 176.117 0.047 0.000 1.081 78 I CA 0.992 62.306 61.300 0.024 0.000 1.353 78 I CB -0.296 37.706 38.000 0.004 0.000 1.054 78 I HN -0.093 nan 8.210 nan 0.000 0.407 79 A N 0.596 123.443 122.820 0.045 0.000 1.884 79 A HA -0.258 4.062 4.320 0.000 0.000 0.219 79 A C 2.253 179.874 177.584 0.062 0.000 1.197 79 A CA 1.922 53.993 52.037 0.056 0.000 0.637 79 A CB -0.603 18.425 19.000 0.046 0.000 0.827 79 A HN 0.392 nan 8.150 nan 0.000 0.450 80 E N 0.126 120.357 120.200 0.051 0.000 2.106 80 E HA -0.138 4.212 4.350 0.000 0.000 0.192 80 E C 2.450 179.097 176.600 0.079 0.000 0.984 80 E CA 1.475 57.904 56.400 0.049 0.000 0.806 80 E CB -0.558 29.163 29.700 0.035 0.000 0.750 80 E HN 0.783 nan 8.360 nan 0.000 0.458 81 S N -0.192 115.563 115.700 0.091 0.000 2.474 81 S HA -0.050 4.420 4.470 0.000 0.000 0.235 81 S C 1.976 176.715 174.600 0.231 0.000 0.997 81 S CA 0.918 59.200 58.200 0.137 0.000 0.949 81 S CB 0.099 63.351 63.200 0.087 0.000 0.766 81 S HN 0.040 nan 8.310 nan 0.000 0.517 82 V N 0.358 120.390 119.914 0.197 0.000 3.013 82 V HA 0.283 4.403 4.120 0.000 0.000 0.238 82 V C 2.191 178.430 176.094 0.242 0.000 1.161 82 V CA 0.341 62.788 62.300 0.245 0.000 1.170 82 V CB -0.274 31.637 31.823 0.147 0.000 0.917 82 V HN 0.373 nan 8.190 nan 0.000 0.478 83 L N 0.346 121.648 121.223 0.132 0.000 2.021 83 L HA -0.267 4.073 4.340 0.000 0.000 0.215 83 L C 2.074 178.968 176.870 0.040 0.000 1.074 83 L CA 1.947 56.834 54.840 0.079 0.000 0.760 83 L CB -0.552 41.534 42.059 0.044 0.000 0.889 83 L HN 0.373 nan 8.230 nan 0.000 0.433 84 D N -1.017 119.359 120.400 -0.041 0.000 2.348 84 D HA -0.098 4.542 4.640 0.000 0.000 0.216 84 D C 1.849 177.993 176.300 -0.260 0.000 0.970 84 D CA 1.024 54.912 54.000 -0.186 0.000 0.889 84 D CB 0.051 40.659 40.800 -0.320 0.000 0.912 84 D HN 0.300 nan 8.370 nan 0.000 0.524 85 F N -0.190 119.771 119.950 0.018 0.000 2.619 85 F HA 0.166 4.693 4.527 0.000 0.000 0.293 85 F C 2.124 177.935 175.800 0.017 0.000 1.119 85 F CA -0.029 57.981 58.000 0.017 0.000 1.445 85 F CB 0.055 39.066 39.000 0.018 0.000 1.119 85 F HN -0.121 nan 8.300 nan 0.000 0.573 86 L N 0.338 121.667 121.223 0.176 0.000 2.046 86 L HA -0.138 4.202 4.340 0.000 0.000 0.208 86 L C -0.470 176.445 176.870 0.075 0.000 1.077 86 L CA 1.321 56.230 54.840 0.116 0.000 0.747 86 L CB -1.959 40.155 42.059 0.091 0.000 0.896 86 L HN 0.067 nan 8.230 nan 0.000 0.432 87 P HA -0.154 nan 4.420 nan 0.000 0.213 87 P C 1.643 178.968 177.300 0.041 0.000 1.170 87 P CA 1.837 64.957 63.100 0.034 0.000 0.898 87 P CB -0.231 31.478 31.700 0.015 0.000 0.787 88 G N -0.587 108.244 108.800 0.051 0.000 2.459 88 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 88 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 88 G C 1.538 176.478 174.900 0.066 0.000 1.183 88 G CA 1.224 46.359 45.100 0.059 0.000 0.776 88 G HN 0.192 nan 8.290 nan 0.000 0.552 89 M N 0.428 120.082 119.600 0.090 0.000 2.159 89 M HA -0.070 4.410 4.480 0.000 0.000 0.263 89 M C 2.769 179.096 176.300 0.046 0.000 1.063 89 M CA 1.748 57.090 55.300 0.070 0.000 1.110 89 M CB -0.483 32.166 32.600 0.082 0.000 1.374 89 M HN 0.176 nan 8.290 nan 0.000 0.411 90 T N -0.222 114.359 114.554 0.045 0.000 2.777 90 T HA -0.079 4.271 4.350 0.000 0.000 0.266 90 T C 1.831 176.546 174.700 0.024 0.000 1.040 90 T CA 1.014 63.132 62.100 0.030 0.000 1.141 90 T CB -0.231 68.653 68.868 0.027 0.000 0.868 90 T HN 0.366 nan 8.240 nan 0.000 0.444 91 R N 1.128 121.643 120.500 0.026 0.000 2.091 91 R HA -0.060 4.280 4.340 0.000 0.000 0.238 91 R C 2.438 178.749 176.300 0.019 0.000 1.136 91 R CA 1.378 57.490 56.100 0.020 0.000 0.959 91 R CB -0.282 30.029 30.300 0.020 0.000 0.856 91 R HN 0.313 nan 8.270 nan 0.000 0.437 92 N N 0.056 118.769 118.700 0.022 0.000 2.104 92 N HA -0.163 4.577 4.740 0.000 0.000 0.190 92 N C 1.758 177.275 175.510 0.012 0.000 1.024 92 N CA 1.495 54.555 53.050 0.017 0.000 0.853 92 N CB -0.472 38.028 38.487 0.021 0.000 1.008 92 N HN 0.070 nan 8.380 nan 0.000 0.424 93 S N 0.346 116.055 115.700 0.014 0.000 2.383 93 S HA 0.075 4.545 4.470 0.000 0.000 0.227 93 S C 1.996 176.604 174.600 0.014 0.000 1.026 93 S CA 0.459 58.665 58.200 0.011 0.000 0.981 93 S CB -0.181 63.027 63.200 0.013 0.000 0.818 93 S HN 0.206 nan 8.310 nan 0.000 0.472 94 L N 1.039 122.272 121.223 0.017 0.000 2.046 94 L HA -0.066 4.274 4.340 0.000 0.000 0.208 94 L C 2.958 179.840 176.870 0.020 0.000 1.077 94 L CA 1.276 56.130 54.840 0.022 0.000 0.747 94 L CB -0.687 41.383 42.059 0.019 0.000 0.896 94 L HN 0.412 nan 8.230 nan 0.000 0.432 95 A N -0.257 122.570 122.820 0.011 0.000 1.902 95 A HA -0.257 4.063 4.320 0.000 0.000 0.217 95 A C 2.182 179.764 177.584 -0.004 0.000 1.181 95 A CA 1.924 53.965 52.037 0.005 0.000 0.623 95 A CB -0.462 18.540 19.000 0.003 0.000 0.818 95 A HN 0.367 nan 8.150 nan 0.000 0.443 96 E N -0.254 119.941 120.200 -0.008 0.000 2.106 96 E HA -0.123 4.227 4.350 0.000 0.000 0.192 96 E C 2.241 178.815 176.600 -0.043 0.000 0.984 96 E CA 1.252 57.636 56.400 -0.026 0.000 0.806 96 E CB -0.254 29.432 29.700 -0.022 0.000 0.750 96 E HN 0.535 nan 8.360 nan 0.000 0.458 97 S N 0.016 115.708 115.700 -0.013 0.000 2.353 97 S HA -0.195 4.275 4.470 0.000 0.000 0.222 97 S C 1.860 176.483 174.600 0.038 0.000 1.035 97 S CA 1.566 59.770 58.200 0.007 0.000 1.025 97 S CB -0.457 62.800 63.200 0.094 0.000 0.902 97 S HN 0.348 nan 8.310 nan 0.000 0.440 98 N N 0.961 119.697 118.700 0.060 0.000 2.094 98 N HA -0.091 4.649 4.740 0.000 0.000 0.191 98 N C 1.880 177.392 175.510 0.003 0.000 1.023 98 N CA 1.797 54.884 53.050 0.061 0.000 0.857 98 N CB -0.430 38.077 38.487 0.033 0.000 1.013 98 N HN 0.480 nan 8.380 nan 0.000 0.426 99 I N 1.257 121.802 120.570 -0.041 0.000 2.286 99 I HA -0.220 3.950 4.170 0.000 0.000 0.248 99 I C 2.465 178.488 176.117 -0.158 0.000 1.115 99 I CA 0.752 62.007 61.300 -0.074 0.000 1.392 99 I CB -0.224 37.737 38.000 -0.064 0.000 1.065 99 I HN 0.076 nan 8.210 nan 0.000 0.418 100 A N 0.239 122.916 122.820 -0.238 0.000 1.855 100 A HA -0.222 4.098 4.320 0.000 0.000 0.215 100 A C 2.219 179.394 177.584 -0.683 0.000 1.191 100 A CA 1.486 53.228 52.037 -0.491 0.000 0.613 100 A CB -0.889 17.833 19.000 -0.463 0.000 0.829 100 A HN 0.399 nan 8.150 nan 0.000 0.442 101 H N -0.957 117.974 119.070 -0.231 0.000 2.423 101 H HA -0.036 4.520 4.556 0.000 0.000 0.297 101 H C 2.298 177.572 175.328 -0.090 0.000 1.075 101 H CA 1.649 57.635 56.048 -0.104 0.000 1.342 101 H CB -0.105 29.651 29.762 -0.010 0.000 1.395 101 H HN 0.447 nan 8.280 nan 0.000 0.530 102 R N 0.649 121.150 120.500 0.002 0.000 2.075 102 R HA -0.059 4.281 4.340 0.000 0.000 0.232 102 R C 2.573 178.853 176.300 -0.033 0.000 1.126 102 R CA 0.890 56.988 56.100 -0.003 0.000 0.963 102 R CB 0.044 30.337 30.300 -0.012 0.000 0.858 102 R HN 0.139 nan 8.270 nan 0.000 0.435 103 R N -0.569 119.860 120.500 -0.118 0.000 2.073 103 R HA -0.160 4.180 4.340 0.000 0.000 0.234 103 R C 1.796 178.092 176.300 -0.007 0.000 1.134 103 R CA 2.054 58.097 56.100 -0.096 0.000 0.952 103 R CB -0.239 29.965 30.300 -0.161 0.000 0.850 103 R HN 0.504 nan 8.270 nan 0.000 0.433 104 H N -0.095 118.981 119.070 0.009 0.000 2.387 104 H HA -0.133 4.423 4.556 0.000 0.000 0.299 104 H C 2.198 177.543 175.328 0.029 0.000 1.090 104 H CA 1.274 57.333 56.048 0.018 0.000 1.332 104 H CB 0.029 29.808 29.762 0.028 0.000 1.386 104 H HN 0.189 nan 8.280 nan 0.000 0.516 105 L N 0.520 121.832 121.223 0.148 0.000 2.046 105 L HA -0.164 4.176 4.340 0.000 0.000 0.208 105 L C 2.134 179.041 176.870 0.061 0.000 1.077 105 L CA 1.002 55.898 54.840 0.093 0.000 0.747 105 L CB -0.156 41.947 42.059 0.072 0.000 0.896 105 L HN 0.305 nan 8.230 nan 0.000 0.432 106 L N -0.460 120.792 121.223 0.048 0.000 2.056 106 L HA -0.226 4.114 4.340 0.000 0.000 0.207 106 L C 2.509 179.401 176.870 0.037 0.000 1.078 106 L CA 1.493 56.353 54.840 0.033 0.000 0.749 106 L CB -0.342 41.729 42.059 0.020 0.000 0.901 106 L HN 0.367 nan 8.230 nan 0.000 0.433 107 E N -0.530 119.701 120.200 0.052 0.000 2.085 107 E HA -0.271 4.079 4.350 0.000 0.000 0.194 107 E C 2.222 178.844 176.600 0.038 0.000 0.994 107 E CA 1.116 57.544 56.400 0.048 0.000 0.801 107 E CB -0.017 29.723 29.700 0.066 0.000 0.743 107 E HN 0.249 nan 8.360 nan 0.000 0.453 108 R N 0.706 121.233 120.500 0.045 0.000 2.082 108 R HA -0.092 4.248 4.340 0.000 0.000 0.234 108 R C 2.322 178.637 176.300 0.024 0.000 1.136 108 R CA 1.174 57.294 56.100 0.033 0.000 0.935 108 R CB -0.619 29.704 30.300 0.039 0.000 0.842 108 R HN 0.153 nan 8.270 nan 0.000 0.430 109 L N -0.402 120.836 121.223 0.025 0.000 2.083 109 L HA -0.197 4.143 4.340 0.000 0.000 0.209 109 L C 2.117 178.996 176.870 0.015 0.000 1.083 109 L CA 1.573 56.424 54.840 0.018 0.000 0.752 109 L CB -0.585 41.484 42.059 0.017 0.000 0.899 109 L HN 0.312 nan 8.230 nan 0.000 0.433 110 T N -0.955 113.609 114.554 0.017 0.000 2.737 110 T HA -0.184 4.166 4.350 0.000 0.000 0.265 110 T C 2.069 176.776 174.700 0.012 0.000 1.038 110 T CA 1.161 63.269 62.100 0.013 0.000 1.144 110 T CB -0.128 68.749 68.868 0.015 0.000 0.866 110 T HN 0.234 nan 8.240 nan 0.000 0.434 111 R N 0.236 120.743 120.500 0.013 0.000 2.083 111 R HA -0.071 4.269 4.340 0.000 0.000 0.237 111 R C 2.723 179.028 176.300 0.008 0.000 1.137 111 R CA 1.592 57.698 56.100 0.010 0.000 0.951 111 R CB -0.610 29.696 30.300 0.009 0.000 0.851 111 R HN 0.218 nan 8.270 nan 0.000 0.434 112 T N -0.502 114.058 114.554 0.009 0.000 3.072 112 T HA 0.007 4.357 4.350 0.000 0.000 0.266 112 T C 1.319 176.023 174.700 0.007 0.000 1.127 112 T CA 0.577 62.682 62.100 0.008 0.000 1.107 112 T CB 0.182 69.055 68.868 0.009 0.000 0.910 112 T HN -0.001 nan 8.240 nan 0.000 0.513 113 V N 0.225 120.143 119.914 0.007 0.000 3.263 113 V HA 0.340 4.460 4.120 0.000 0.000 0.248 113 V C 2.572 178.669 176.094 0.005 0.000 1.145 113 V CA 0.837 63.140 62.300 0.006 0.000 1.107 113 V CB -0.126 31.700 31.823 0.007 0.000 0.797 113 V HN 0.458 nan 8.190 nan 0.000 0.467 114 A N -0.594 122.229 122.820 0.006 0.000 1.872 114 A HA -0.000 4.320 4.320 0.000 0.000 0.214 114 A C 1.017 178.604 177.584 0.004 0.000 1.187 114 A CA 0.940 52.980 52.037 0.005 0.000 0.614 114 A CB -0.166 18.837 19.000 0.005 0.000 0.826 114 A HN 0.523 nan 8.150 nan 0.000 0.442 115 E N 0.000 120.202 120.200 0.004 0.000 2.725 115 E HA 0.000 4.350 4.350 0.000 0.000 0.291 115 E CA 0.000 56.402 56.400 0.003 0.000 0.976 115 E CB 0.000 29.701 29.700 0.003 0.000 0.812 115 E HN 0.000 nan 8.360 nan 0.000 0.440