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 3lr3_1_A DATA FIRST_RESID 37 DATA SEQUENCE EPRAQRVALQ LVAIVKLTRT ALLYSDPDLR RALLQDLESN EGVRVYPREK DATA SEQUENCE TDKFKLQPDE SVNRLIEHDI RSRLGDDTVI AQSVNDIPGV WISFKIDDDD DATA SEQUENCE YWVALDRDQL DTVT 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.608 176.600 0.013 0.000 1.382 37 E CA 0.000 56.405 56.400 0.008 0.000 0.976 37 E CB 0.000 29.702 29.700 0.003 0.000 0.812 38 P HA -0.078 nan 4.420 nan 0.000 0.216 38 P C 1.606 178.913 177.300 0.013 0.000 1.153 38 P CA 1.514 64.621 63.100 0.012 0.000 0.848 38 P CB -0.036 31.669 31.700 0.008 0.000 0.787 39 R N -0.054 120.453 120.500 0.012 0.000 2.092 39 R HA -0.030 4.311 4.340 0.003 0.000 0.231 39 R C 2.263 178.573 176.300 0.017 0.000 1.119 39 R CA 1.335 57.442 56.100 0.013 0.000 0.970 39 R CB -0.619 29.687 30.300 0.011 0.000 0.864 39 R HN 0.072 nan 8.270 nan 0.000 0.440 40 A N 0.518 123.350 122.820 0.020 0.000 1.877 40 A HA -0.224 4.098 4.320 0.003 0.000 0.216 40 A C 2.398 180.002 177.584 0.033 0.000 1.186 40 A CA 2.071 54.125 52.037 0.028 0.000 0.620 40 A CB -1.180 17.838 19.000 0.030 0.000 0.822 40 A HN 0.566 nan 8.150 nan 0.000 0.443 41 Q N -0.189 119.630 119.800 0.032 0.000 2.096 41 Q HA -0.241 4.101 4.340 0.003 0.000 0.204 41 Q C 2.263 178.277 176.000 0.024 0.000 0.982 41 Q CA 2.329 58.152 55.803 0.033 0.000 0.850 41 Q CB -0.796 27.959 28.738 0.030 0.000 0.901 41 Q HN 0.820 nan 8.270 nan 0.000 0.422 42 R N -0.559 119.952 120.500 0.018 0.000 2.062 42 R HA -0.073 4.269 4.340 0.003 0.000 0.231 42 R C 2.315 178.622 176.300 0.012 0.000 1.136 42 R CA 1.619 57.727 56.100 0.012 0.000 0.948 42 R CB -0.492 29.814 30.300 0.009 0.000 0.845 42 R HN 0.389 nan 8.270 nan 0.000 0.430 43 V N 1.458 121.382 119.914 0.015 0.000 2.343 43 V HA -0.237 3.885 4.120 0.003 0.000 0.247 43 V C 2.583 178.688 176.094 0.018 0.000 1.051 43 V CA 1.935 64.244 62.300 0.016 0.000 1.036 43 V CB -0.865 30.970 31.823 0.019 0.000 0.654 43 V HN 0.581 nan 8.190 nan 0.000 0.451 44 A N -0.182 122.653 122.820 0.025 0.000 1.883 44 A HA -0.182 4.140 4.320 0.003 0.000 0.217 44 A C 2.228 179.822 177.584 0.016 0.000 1.186 44 A CA 1.942 53.995 52.037 0.026 0.000 0.624 44 A CB -0.593 18.429 19.000 0.037 0.000 0.822 44 A HN 0.501 nan 8.150 nan 0.000 0.444 45 L N -1.067 120.163 121.223 0.012 0.000 2.083 45 L HA -0.238 4.103 4.340 0.003 0.000 0.209 45 L C 3.397 180.266 176.870 -0.003 0.000 1.083 45 L CA 1.565 56.407 54.840 0.004 0.000 0.752 45 L CB -0.801 41.261 42.059 0.005 0.000 0.899 45 L HN 0.641 nan 8.230 nan 0.000 0.433 46 Q N 0.337 120.136 119.800 -0.001 0.000 2.084 46 Q HA -0.164 4.178 4.340 0.003 0.000 0.202 46 Q C 2.104 178.097 176.000 -0.011 0.000 0.978 46 Q CA 1.835 57.634 55.803 -0.007 0.000 0.844 46 Q CB -0.986 27.748 28.738 -0.005 0.000 0.898 46 Q HN 0.574 nan 8.270 nan 0.000 0.426 47 L N 0.088 121.310 121.223 -0.003 0.000 2.093 47 L HA -0.128 4.214 4.340 0.003 0.000 0.208 47 L C 2.607 179.471 176.870 -0.010 0.000 1.085 47 L CA 0.895 55.733 54.840 -0.002 0.000 0.755 47 L CB -0.378 41.690 42.059 0.015 0.000 0.904 47 L HN 0.325 nan 8.230 nan 0.000 0.435 48 V N 0.225 120.135 119.914 -0.008 0.000 2.295 48 V HA -0.314 3.808 4.120 0.003 0.000 0.246 48 V C 2.791 178.863 176.094 -0.037 0.000 1.049 48 V CA 1.890 64.180 62.300 -0.017 0.000 1.024 48 V CB -0.867 30.950 31.823 -0.010 0.000 0.648 48 V HN 0.487 nan 8.190 nan 0.000 0.447 49 A N -0.138 122.663 122.820 -0.033 0.000 1.883 49 A HA -0.214 4.108 4.320 0.003 0.000 0.217 49 A C 2.185 179.733 177.584 -0.060 0.000 1.186 49 A CA 2.107 54.119 52.037 -0.042 0.000 0.624 49 A CB -0.600 18.381 19.000 -0.032 0.000 0.822 49 A HN 0.504 nan 8.150 nan 0.000 0.444 50 I N -0.502 120.034 120.570 -0.057 0.000 2.163 50 I HA -0.251 3.921 4.170 0.003 0.000 0.243 50 I C 2.372 178.419 176.117 -0.116 0.000 1.085 50 I CA 1.404 62.661 61.300 -0.073 0.000 1.347 50 I CB -0.304 37.663 38.000 -0.055 0.000 1.044 50 I HN 0.176 nan 8.210 nan 0.000 0.408 51 V N 0.668 120.510 119.914 -0.120 0.000 2.358 51 V HA -0.273 3.849 4.120 0.003 0.000 0.246 51 V C 2.383 178.307 176.094 -0.284 0.000 1.047 51 V CA 1.815 63.987 62.300 -0.214 0.000 1.035 51 V CB -0.654 31.093 31.823 -0.126 0.000 0.658 51 V HN 0.381 nan 8.190 nan 0.000 0.452 52 K N -0.169 120.130 120.400 -0.169 0.000 2.057 52 K HA -0.093 4.229 4.320 0.003 0.000 0.207 52 K C 2.123 178.639 176.600 -0.139 0.000 1.049 52 K CA 1.307 57.509 56.287 -0.141 0.000 0.931 52 K CB -0.318 32.137 32.500 -0.075 0.000 0.714 52 K HN 0.329 nan 8.250 nan 0.000 0.440 53 L N 0.623 121.774 121.223 -0.121 0.000 2.017 53 L HA -0.208 4.134 4.340 0.003 0.000 0.208 53 L C 2.418 179.210 176.870 -0.130 0.000 1.073 53 L CA 1.386 56.165 54.840 -0.102 0.000 0.745 53 L CB -0.731 41.278 42.059 -0.083 0.000 0.894 53 L HN 0.242 nan 8.230 nan 0.000 0.432 54 T N -1.034 113.406 114.554 -0.189 0.000 2.746 54 T HA -0.220 4.132 4.350 0.003 0.000 0.267 54 T C 1.998 176.519 174.700 -0.298 0.000 1.039 54 T CA 1.305 63.270 62.100 -0.225 0.000 1.142 54 T CB -0.206 68.505 68.868 -0.262 0.000 0.866 54 T HN 0.265 nan 8.240 nan 0.000 0.444 55 R N 0.584 120.807 120.500 -0.461 0.000 2.081 55 R HA -0.116 4.226 4.340 0.003 0.000 0.235 55 R C 2.362 178.582 176.300 -0.134 0.000 1.131 55 R CA 1.742 57.583 56.100 -0.433 0.000 0.960 55 R CB -0.555 29.458 30.300 -0.479 0.000 0.856 55 R HN 0.285 nan 8.270 nan 0.000 0.436 56 T N 0.812 115.323 114.554 -0.071 0.000 2.708 56 T HA -0.133 4.219 4.350 0.003 0.000 0.266 56 T C 1.851 176.622 174.700 0.119 0.000 1.037 56 T CA 1.426 63.574 62.100 0.081 0.000 1.146 56 T CB -0.362 68.537 68.868 0.052 0.000 0.865 56 T HN 0.475 nan 8.240 nan 0.000 0.435 57 A N 1.218 124.045 122.820 0.012 0.000 1.883 57 A HA -0.073 4.249 4.320 0.003 0.000 0.217 57 A C 2.255 179.853 177.584 0.023 0.000 1.186 57 A CA 1.457 53.503 52.037 0.015 0.000 0.624 57 A CB -0.886 18.095 19.000 -0.031 0.000 0.822 57 A HN 0.390 nan 8.150 nan 0.000 0.444 58 L N -1.041 120.167 121.223 -0.024 0.000 2.056 58 L HA -0.082 4.260 4.340 0.003 0.000 0.207 58 L C 2.264 179.114 176.870 -0.034 0.000 1.078 58 L CA 1.793 56.607 54.840 -0.042 0.000 0.749 58 L CB -0.634 41.365 42.059 -0.099 0.000 0.901 58 L HN 0.372 nan 8.230 nan 0.000 0.433 59 L N -1.163 120.037 121.223 -0.038 0.000 2.012 59 L HA -0.236 4.106 4.340 0.003 0.000 0.210 59 L C 1.731 178.473 176.870 -0.214 0.000 1.073 59 L CA 1.953 56.711 54.840 -0.137 0.000 0.748 59 L CB -0.825 41.123 42.059 -0.185 0.000 0.891 59 L HN 0.366 nan 8.230 nan 0.000 0.431 60 Y N -0.713 119.574 120.300 -0.022 0.000 2.461 60 Y HA 0.247 4.799 4.550 0.003 0.000 0.277 60 Y C 1.435 177.326 175.900 -0.015 0.000 1.182 60 Y CA -0.042 58.048 58.100 -0.016 0.000 1.276 60 Y CB -0.605 37.844 38.460 -0.019 0.000 1.087 60 Y HN 0.173 nan 8.280 nan 0.000 0.519 61 S N -0.179 115.571 115.700 0.083 0.000 2.562 61 S HA -0.046 4.425 4.470 0.003 0.000 0.281 61 S C -0.016 174.606 174.600 0.037 0.000 1.333 61 S CA -0.975 57.255 58.200 0.050 0.000 1.052 61 S CB 0.846 64.060 63.200 0.024 0.000 0.884 61 S HN 0.275 nan 8.310 nan 0.000 0.506 62 D N 2.882 123.301 120.400 0.033 0.000 2.520 62 D HA 0.084 4.726 4.640 0.003 0.000 0.243 62 D C -1.326 174.985 176.300 0.018 0.000 1.160 62 D CA -1.607 52.408 54.000 0.024 0.000 0.877 62 D CB 0.946 41.758 40.800 0.020 0.000 1.150 62 D HN 0.262 nan 8.370 nan 0.000 0.494 63 P HA -0.147 nan 4.420 nan 0.000 0.217 63 P C 0.875 178.185 177.300 0.016 0.000 1.148 63 P CA 0.956 64.065 63.100 0.016 0.000 0.828 63 P CB 0.242 31.951 31.700 0.014 0.000 0.783 64 D N -1.137 119.272 120.400 0.014 0.000 2.310 64 D HA -0.071 4.571 4.640 0.003 0.000 0.212 64 D C 1.339 177.646 176.300 0.012 0.000 0.965 64 D CA 0.775 54.783 54.000 0.013 0.000 0.879 64 D CB -0.377 40.429 40.800 0.011 0.000 0.921 64 D HN 0.125 nan 8.370 nan 0.000 0.510 65 L N -0.654 120.577 121.223 0.012 0.000 2.728 65 L HA 0.319 4.661 4.340 0.003 0.000 0.238 65 L C 2.034 178.910 176.870 0.010 0.000 1.143 65 L CA -0.253 54.593 54.840 0.010 0.000 0.937 65 L CB 0.136 42.200 42.059 0.009 0.000 1.225 65 L HN -0.086 nan 8.230 nan 0.000 0.507 66 R N 0.748 121.256 120.500 0.014 0.000 2.075 66 R HA -0.058 4.284 4.340 0.003 0.000 0.232 66 R C 2.336 178.645 176.300 0.015 0.000 1.126 66 R CA 1.187 57.296 56.100 0.015 0.000 0.963 66 R CB 0.145 30.459 30.300 0.022 0.000 0.858 66 R HN 0.250 nan 8.270 nan 0.000 0.435 67 R N -0.138 120.372 120.500 0.017 0.000 2.090 67 R HA -0.015 4.327 4.340 0.003 0.000 0.228 67 R C 2.200 178.503 176.300 0.005 0.000 1.110 67 R CA 1.138 57.247 56.100 0.016 0.000 0.973 67 R CB -0.352 29.960 30.300 0.020 0.000 0.869 67 R HN 0.244 nan 8.270 nan 0.000 0.440 68 A N 1.919 124.742 122.820 0.004 0.000 1.873 68 A HA -0.150 4.172 4.320 0.003 0.000 0.215 68 A C 2.207 179.787 177.584 -0.006 0.000 1.186 68 A CA 1.028 53.065 52.037 -0.001 0.000 0.616 68 A CB -0.524 18.477 19.000 0.001 0.000 0.823 68 A HN 0.233 nan 8.150 nan 0.000 0.442 69 L N 0.088 121.308 121.223 -0.005 0.000 2.013 69 L HA -0.199 4.143 4.340 0.003 0.000 0.212 69 L C 2.247 179.106 176.870 -0.018 0.000 1.073 69 L CA 1.982 56.815 54.840 -0.011 0.000 0.753 69 L CB -0.570 41.484 42.059 -0.007 0.000 0.890 69 L HN 0.417 nan 8.230 nan 0.000 0.432 70 L N -0.963 120.250 121.223 -0.016 0.000 2.083 70 L HA -0.213 4.129 4.340 0.003 0.000 0.209 70 L C 2.761 179.606 176.870 -0.040 0.000 1.083 70 L CA 1.052 55.874 54.840 -0.029 0.000 0.752 70 L CB -0.802 41.244 42.059 -0.021 0.000 0.899 70 L HN 0.395 nan 8.230 nan 0.000 0.433 71 Q N -0.319 119.464 119.800 -0.029 0.000 2.084 71 Q HA -0.228 4.114 4.340 0.003 0.000 0.202 71 Q C 1.870 177.853 176.000 -0.029 0.000 0.978 71 Q CA 1.505 57.291 55.803 -0.028 0.000 0.844 71 Q CB -0.444 28.284 28.738 -0.017 0.000 0.898 71 Q HN 0.493 nan 8.270 nan 0.000 0.426 72 D N 0.504 120.889 120.400 -0.025 0.000 2.084 72 D HA -0.108 4.534 4.640 0.003 0.000 0.194 72 D C 2.177 178.458 176.300 -0.032 0.000 0.990 72 D CA 0.741 54.726 54.000 -0.025 0.000 0.826 72 D CB -0.025 40.763 40.800 -0.021 0.000 0.971 72 D HN 0.165 nan 8.370 nan 0.000 0.453 73 L N 0.692 121.893 121.223 -0.037 0.000 2.013 73 L HA -0.197 4.144 4.340 0.003 0.000 0.212 73 L C 2.664 179.503 176.870 -0.051 0.000 1.073 73 L CA 1.553 56.366 54.840 -0.045 0.000 0.753 73 L CB -0.470 41.560 42.059 -0.049 0.000 0.890 73 L HN 0.161 nan 8.230 nan 0.000 0.432 74 E N -0.288 119.877 120.200 -0.058 0.000 2.015 74 E HA -0.192 4.160 4.350 0.003 0.000 0.191 74 E C 2.245 178.818 176.600 -0.046 0.000 0.991 74 E CA 1.629 57.991 56.400 -0.063 0.000 0.802 74 E CB 0.082 29.735 29.700 -0.077 0.000 0.759 74 E HN 0.341 nan 8.360 nan 0.000 0.447 75 S N 0.639 116.317 115.700 -0.036 0.000 2.368 75 S HA -0.059 4.413 4.470 0.003 0.000 0.224 75 S C 1.589 176.174 174.600 -0.025 0.000 1.029 75 S CA 1.117 59.301 58.200 -0.026 0.000 0.988 75 S CB -0.141 63.047 63.200 -0.021 0.000 0.838 75 S HN 0.302 nan 8.310 nan 0.000 0.462 76 N N 0.297 118.981 118.700 -0.027 0.000 2.414 76 N HA 0.105 4.847 4.740 0.003 0.000 0.177 76 N C 1.009 176.502 175.510 -0.028 0.000 1.062 76 N CA 0.598 53.634 53.050 -0.024 0.000 0.890 76 N CB 0.107 38.580 38.487 -0.023 0.000 1.070 76 N HN 0.275 nan 8.380 nan 0.000 0.454 77 E N -0.415 119.765 120.200 -0.034 0.000 2.489 77 E HA 0.269 4.621 4.350 0.003 0.000 0.204 77 E C 0.691 177.266 176.600 -0.041 0.000 1.006 77 E CA 0.049 56.427 56.400 -0.037 0.000 0.936 77 E CB 0.286 29.960 29.700 -0.042 0.000 1.002 77 E HN 0.259 nan 8.360 nan 0.000 0.488 78 G N 0.806 109.581 108.800 -0.042 0.000 2.225 78 G HA2 -0.269 3.693 3.960 0.003 0.000 0.267 78 G HA3 -0.269 3.693 3.960 0.003 0.000 0.267 78 G C 0.004 174.867 174.900 -0.062 0.000 1.024 78 G CA 0.541 45.613 45.100 -0.048 0.000 0.784 78 G HN 0.170 nan 8.290 nan 0.000 0.507 79 V N 0.285 120.161 119.914 -0.064 0.000 2.357 79 V HA 0.534 4.656 4.120 0.003 0.000 0.284 79 V C 0.610 176.655 176.094 -0.082 0.000 1.018 79 V CA -0.805 61.453 62.300 -0.071 0.000 0.841 79 V CB 1.554 33.339 31.823 -0.063 0.000 0.991 79 V HN 0.434 nan 8.190 nan 0.000 0.437 80 R N 3.729 124.166 120.500 -0.105 0.000 2.294 80 R HA 0.703 5.045 4.340 0.003 0.000 0.319 80 R C -1.228 175.006 176.300 -0.110 0.000 0.984 80 R CA -0.345 55.657 56.100 -0.164 0.000 0.861 80 R CB 1.598 31.771 30.300 -0.212 0.000 1.104 80 R HN 0.555 nan 8.270 nan 0.000 0.451 81 V N 5.461 125.304 119.914 -0.119 0.000 2.483 81 V HA 0.457 4.579 4.120 0.003 0.000 0.295 81 V C -0.960 175.129 176.094 -0.008 0.000 1.035 81 V CA -0.540 61.812 62.300 0.088 0.000 0.896 81 V CB 1.366 33.276 31.823 0.145 0.000 0.986 81 V HN 0.686 nan 8.190 nan 0.000 0.447 82 Y N 4.027 124.546 120.300 0.365 0.000 2.553 82 Y HA 0.520 5.071 4.550 0.002 0.000 0.347 82 Y C -2.316 173.798 175.900 0.357 0.000 1.019 82 Y CA -2.714 55.604 58.100 0.363 0.000 1.032 82 Y CB 2.326 41.060 38.460 0.456 0.000 1.284 82 Y HN 0.419 nan 8.280 nan 0.000 0.466 83 P HA 0.022 nan 4.420 nan 0.000 0.266 83 P C -0.896 176.439 177.300 0.057 0.000 1.195 83 P CA -0.099 63.018 63.100 0.028 0.000 0.768 83 P CB 1.003 32.711 31.700 0.013 0.000 0.838 84 R N 2.525 122.859 120.500 -0.276 0.000 2.295 84 R HA 0.231 4.573 4.340 0.003 0.000 0.324 84 R C -0.227 175.960 176.300 -0.188 0.000 0.968 84 R CA -0.510 55.394 56.100 -0.327 0.000 0.837 84 R CB 0.800 30.476 30.300 -1.039 0.000 1.133 84 R HN 0.387 nan 8.270 nan 0.000 0.450 85 E N 3.252 123.453 120.200 0.003 0.000 2.248 85 E HA 0.146 4.498 4.350 0.003 0.000 0.272 85 E C 0.714 177.318 176.600 0.007 0.000 1.008 85 E CA -0.181 56.211 56.400 -0.014 0.000 0.856 85 E CB 1.391 31.107 29.700 0.025 0.000 1.120 85 E HN 0.721 nan 8.360 nan 0.000 0.397 86 K N 0.867 121.256 120.400 -0.019 0.000 2.147 86 K HA -0.116 4.206 4.320 0.003 0.000 0.205 86 K C 1.760 178.382 176.600 0.037 0.000 1.049 86 K CA 2.212 58.498 56.287 -0.001 0.000 0.936 86 K CB -1.184 31.305 32.500 -0.018 0.000 0.722 86 K HN 0.648 nan 8.250 nan 0.000 0.446 87 T N -1.200 113.373 114.554 0.031 0.000 3.148 87 T HA 0.053 4.405 4.350 0.003 0.000 0.253 87 T C 0.002 174.731 174.700 0.048 0.000 1.134 87 T CA -0.092 62.024 62.100 0.027 0.000 1.051 87 T CB -0.191 68.681 68.868 0.007 0.000 0.959 87 T HN 0.364 nan 8.240 nan 0.000 0.525 88 D N 3.094 123.562 120.400 0.113 0.000 2.434 88 D HA 0.165 4.807 4.640 0.003 0.000 0.252 88 D C 0.259 176.643 176.300 0.140 0.000 1.185 88 D CA 0.269 54.353 54.000 0.141 0.000 0.886 88 D CB 0.689 41.704 40.800 0.357 0.000 1.148 88 D HN 0.188 nan 8.370 nan 0.000 0.483 89 K N 2.192 122.584 120.400 -0.014 0.000 2.154 89 K HA 0.464 4.786 4.320 0.003 0.000 0.264 89 K C 0.134 176.680 176.600 -0.089 0.000 1.008 89 K CA -0.476 55.754 56.287 -0.096 0.000 0.937 89 K CB 0.748 33.156 32.500 -0.154 0.000 1.002 89 K HN 0.414 nan 8.250 nan 0.000 0.469 90 F N -1.613 118.243 119.950 -0.157 0.000 2.626 90 F HA 0.589 5.118 4.527 0.003 0.000 0.311 90 F C -0.700 175.009 175.800 -0.152 0.000 1.088 90 F CA -1.287 56.569 58.000 -0.241 0.000 0.949 90 F CB 1.578 40.456 39.000 -0.203 0.000 1.322 90 F HN 0.292 nan 8.300 nan 0.000 0.461 91 K N 3.218 123.659 120.400 0.069 0.000 2.345 91 K HA 0.604 4.926 4.320 0.003 0.000 0.255 91 K C -1.277 175.417 176.600 0.157 0.000 0.934 91 K CA -0.666 55.646 56.287 0.041 0.000 0.801 91 K CB 1.576 34.056 32.500 -0.033 0.000 1.137 91 K HN 0.895 nan 8.250 nan 0.000 0.424 92 L N 3.665 124.989 121.223 0.168 0.000 2.467 92 L HA 0.092 4.434 4.340 0.003 0.000 0.270 92 L C 0.761 177.695 176.870 0.107 0.000 1.205 92 L CA -0.259 54.683 54.840 0.170 0.000 0.828 92 L CB 0.632 42.783 42.059 0.153 0.000 1.101 92 L HN 0.643 nan 8.230 nan 0.000 0.479 93 Q N 2.198 122.060 119.800 0.104 0.000 2.428 93 Q HA 0.117 4.459 4.340 0.003 0.000 0.276 93 Q C -2.105 173.935 176.000 0.067 0.000 1.059 93 Q CA -1.551 54.301 55.803 0.082 0.000 0.923 93 Q CB -0.020 28.767 28.738 0.083 0.000 1.283 93 Q HN 0.343 nan 8.270 nan 0.000 0.447 94 P HA -0.047 nan 4.420 nan 0.000 0.272 94 P C -0.730 176.596 177.300 0.043 0.000 1.223 94 P CA -0.243 62.882 63.100 0.043 0.000 0.784 94 P CB 0.426 32.146 31.700 0.033 0.000 0.923 95 D N 1.624 122.047 120.400 0.038 0.000 2.441 95 D HA 0.082 4.724 4.640 0.003 0.000 0.243 95 D C -0.454 175.862 176.300 0.028 0.000 1.257 95 D CA 0.515 54.535 54.000 0.034 0.000 1.027 95 D CB -0.506 40.312 40.800 0.031 0.000 1.084 95 D HN 0.265 nan 8.370 nan 0.000 0.514 96 E N 1.945 122.162 120.200 0.029 0.000 2.366 96 E HA 0.364 4.716 4.350 0.003 0.000 0.278 96 E C -0.094 176.521 176.600 0.024 0.000 0.923 96 E CA -0.708 55.707 56.400 0.024 0.000 0.761 96 E CB 1.486 31.202 29.700 0.026 0.000 1.231 96 E HN 0.286 nan 8.360 nan 0.000 0.443 97 S N 1.182 116.893 115.700 0.019 0.000 4.112 97 S HA -0.296 4.176 4.470 0.003 0.000 0.602 97 S C 0.777 175.389 174.600 0.019 0.000 1.939 97 S CA 1.997 60.208 58.200 0.018 0.000 4.230 97 S CB -1.306 61.906 63.200 0.020 0.000 0.245 97 S HN 1.000 nan 8.310 nan 0.000 0.530 98 V N 0.286 120.214 119.914 0.023 0.000 3.121 98 V HA 0.524 4.646 4.120 0.003 0.000 0.344 98 V C 1.433 177.548 176.094 0.034 0.000 1.390 98 V CA 0.642 62.957 62.300 0.024 0.000 1.177 98 V CB -0.005 31.832 31.823 0.022 0.000 1.163 98 V HN 0.537 nan 8.190 nan 0.000 0.484 99 N N 2.299 121.021 118.700 0.037 0.000 2.036 99 N HA -0.134 4.607 4.740 0.003 0.000 0.195 99 N C 1.866 177.411 175.510 0.057 0.000 1.037 99 N CA 1.746 54.824 53.050 0.048 0.000 0.855 99 N CB -0.277 38.240 38.487 0.049 0.000 1.033 99 N HN 0.417 nan 8.380 nan 0.000 0.423 100 R N 0.389 120.921 120.500 0.053 0.000 2.115 100 R HA -0.031 4.311 4.340 0.003 0.000 0.230 100 R C 2.044 178.390 176.300 0.077 0.000 1.111 100 R CA 0.355 56.493 56.100 0.064 0.000 0.976 100 R CB -0.972 29.358 30.300 0.050 0.000 0.870 100 R HN 0.240 nan 8.270 nan 0.000 0.445 101 L N 1.024 122.280 121.223 0.055 0.000 2.056 101 L HA -0.026 4.316 4.340 0.003 0.000 0.207 101 L C 2.139 179.068 176.870 0.098 0.000 1.078 101 L CA 1.380 56.255 54.840 0.058 0.000 0.749 101 L CB -0.443 41.628 42.059 0.021 0.000 0.901 101 L HN 0.023 nan 8.230 nan 0.000 0.433 102 I N -0.494 120.121 120.570 0.074 0.000 2.208 102 I HA -0.336 3.836 4.170 0.003 0.000 0.245 102 I C 2.342 178.509 176.117 0.083 0.000 1.097 102 I CA 1.578 62.921 61.300 0.071 0.000 1.363 102 I CB -0.360 37.672 38.000 0.055 0.000 1.051 102 I HN 0.348 nan 8.210 nan 0.000 0.413 103 E N -0.329 119.925 120.200 0.090 0.000 2.077 103 E HA -0.297 4.054 4.350 0.003 0.000 0.193 103 E C 2.041 178.696 176.600 0.093 0.000 0.989 103 E CA 1.518 57.969 56.400 0.086 0.000 0.800 103 E CB -0.252 29.501 29.700 0.087 0.000 0.746 103 E HN 0.571 nan 8.360 nan 0.000 0.452 104 H N 0.908 119.997 119.070 0.032 0.000 2.321 104 H HA -0.126 4.431 4.556 0.002 0.000 0.300 104 H C 1.486 176.828 175.328 0.025 0.000 1.087 104 H CA 2.025 58.090 56.048 0.028 0.000 1.319 104 H CB 0.124 29.901 29.762 0.025 0.000 1.379 104 H HN 0.046 nan 8.280 nan 0.000 0.501 105 D N 0.334 120.821 120.400 0.145 0.000 2.117 105 D HA -0.138 4.504 4.640 0.003 0.000 0.197 105 D C 2.376 178.675 176.300 -0.001 0.000 0.987 105 D CA 1.359 55.403 54.000 0.074 0.000 0.829 105 D CB -0.222 40.638 40.800 0.100 0.000 0.961 105 D HN 0.505 nan 8.370 nan 0.000 0.460 106 I N 0.693 121.272 120.570 0.014 0.000 2.163 106 I HA -0.262 3.910 4.170 0.003 0.000 0.243 106 I C 2.553 178.656 176.117 -0.023 0.000 1.085 106 I CA 1.110 62.413 61.300 0.006 0.000 1.347 106 I CB -0.184 37.834 38.000 0.030 0.000 1.044 106 I HN -0.086 nan 8.210 nan 0.000 0.408 107 R N 0.666 121.135 120.500 -0.051 0.000 2.105 107 R HA -0.163 4.179 4.340 0.003 0.000 0.239 107 R C 2.552 178.788 176.300 -0.106 0.000 1.135 107 R CA 1.849 57.905 56.100 -0.074 0.000 0.967 107 R CB -0.444 29.801 30.300 -0.091 0.000 0.861 107 R HN 0.504 nan 8.270 nan 0.000 0.442 108 S N 0.298 115.896 115.700 -0.171 0.000 2.419 108 S HA -0.073 4.399 4.470 0.003 0.000 0.233 108 S C 1.830 176.392 174.600 -0.064 0.000 1.016 108 S CA 0.664 58.778 58.200 -0.144 0.000 0.974 108 S CB 0.003 63.099 63.200 -0.174 0.000 0.786 108 S HN 0.215 nan 8.310 nan 0.000 0.492 109 R N 0.470 120.944 120.500 -0.044 0.000 2.123 109 R HA 0.398 4.740 4.340 0.003 0.000 0.209 109 R C 2.122 178.414 176.300 -0.012 0.000 1.078 109 R CA 0.589 56.677 56.100 -0.021 0.000 1.028 109 R CB -0.641 29.652 30.300 -0.012 0.000 0.939 109 R HN 0.426 nan 8.270 nan 0.000 0.463 110 L N -0.266 120.952 121.223 -0.009 0.000 2.477 110 L HA 0.245 4.587 4.340 0.003 0.000 0.220 110 L C 0.512 177.388 176.870 0.010 0.000 1.106 110 L CA 0.296 55.142 54.840 0.009 0.000 0.851 110 L CB 0.233 42.307 42.059 0.025 0.000 0.994 110 L HN 0.303 nan 8.230 nan 0.000 0.462 111 G N -0.183 108.612 108.800 -0.008 0.000 2.528 111 G HA2 -0.161 3.801 3.960 0.003 0.000 0.681 111 G HA3 -0.161 3.801 3.960 0.003 0.000 0.681 111 G C -0.641 174.248 174.900 -0.018 0.000 1.340 111 G CA -0.634 44.460 45.100 -0.010 0.000 0.855 111 G HN 0.004 nan 8.290 nan 0.000 0.649 112 D N -0.320 120.067 120.400 -0.021 0.000 2.310 112 D HA 0.049 4.691 4.640 0.003 0.000 0.212 112 D C 1.678 177.973 176.300 -0.007 0.000 0.965 112 D CA 1.170 55.158 54.000 -0.020 0.000 0.879 112 D CB 0.314 41.105 40.800 -0.016 0.000 0.921 112 D HN 0.388 nan 8.370 nan 0.000 0.510 113 D N -0.457 119.939 120.400 -0.008 0.000 2.340 113 D HA -0.008 4.634 4.640 0.003 0.000 0.220 113 D C 0.076 176.361 176.300 -0.025 0.000 1.039 113 D CA 0.334 54.327 54.000 -0.012 0.000 0.866 113 D CB 0.025 40.815 40.800 -0.018 0.000 0.913 113 D HN 0.080 nan 8.370 nan 0.000 0.523 114 T N 1.292 115.837 114.554 -0.015 0.000 2.867 114 T HA 0.122 4.474 4.350 0.003 0.000 0.297 114 T C 0.546 175.229 174.700 -0.028 0.000 0.989 114 T CA -0.117 61.977 62.100 -0.010 0.000 1.159 114 T CB 1.611 70.492 68.868 0.022 0.000 0.928 114 T HN -0.225 nan 8.240 nan 0.000 0.538 115 V N 5.463 125.337 119.914 -0.067 0.000 2.465 115 V HA 0.419 4.541 4.120 0.003 0.000 0.279 115 V C 0.209 176.304 176.094 0.002 0.000 1.045 115 V CA -0.525 61.689 62.300 -0.144 0.000 0.938 115 V CB 0.917 32.526 31.823 -0.357 0.000 0.986 115 V HN 0.714 nan 8.190 nan 0.000 0.467 116 I N 4.145 124.707 120.570 -0.013 0.000 2.466 116 I HA 0.824 4.996 4.170 0.003 0.000 0.289 116 I C 0.037 176.196 176.117 0.069 0.000 1.026 116 I CA -0.205 61.145 61.300 0.083 0.000 1.078 116 I CB 1.920 39.973 38.000 0.087 0.000 1.249 116 I HN 0.723 nan 8.210 nan 0.000 0.429 117 A N 4.349 127.249 122.820 0.135 0.000 2.587 117 A HA 0.544 4.866 4.320 0.003 0.000 0.293 117 A C -0.120 177.581 177.584 0.195 0.000 1.087 117 A CA -0.618 51.494 52.037 0.125 0.000 0.692 117 A CB 1.665 20.674 19.000 0.015 0.000 1.291 117 A HN 0.783 nan 8.150 nan 0.000 0.407 118 Q N 0.038 119.924 119.800 0.143 0.000 2.392 118 Q HA 0.321 4.663 4.340 0.003 0.000 0.203 118 Q C 0.273 176.367 176.000 0.156 0.000 0.917 118 Q CA 0.868 56.773 55.803 0.170 0.000 0.939 118 Q CB 0.120 28.920 28.738 0.103 0.000 1.063 118 Q HN 1.088 nan 8.270 nan 0.000 0.516 119 S N -1.046 114.616 115.700 -0.065 0.000 2.547 119 S HA 0.652 5.124 4.470 0.003 0.000 0.270 119 S C -1.096 172.990 174.600 -0.856 0.000 1.150 119 S CA -0.827 57.166 58.200 -0.345 0.000 0.850 119 S CB 2.119 65.223 63.200 -0.159 0.000 1.118 119 S HN 0.025 nan 8.310 nan 0.000 0.461 120 V N 2.633 121.707 119.914 -1.400 0.000 2.638 120 V HA 0.524 4.646 4.120 0.003 0.000 0.306 120 V C -0.389 175.191 176.094 -0.856 0.000 1.052 120 V CA -0.875 60.591 62.300 -1.391 0.000 0.885 120 V CB 1.440 31.727 31.823 -2.560 0.000 0.999 120 V HN 1.064 nan 8.190 nan 0.000 0.424 121 N N 3.833 122.232 118.700 -0.502 0.000 2.708 121 N HA -0.209 4.532 4.740 0.003 0.000 0.251 121 N C 0.348 175.713 175.510 -0.242 0.000 1.017 121 N CA 1.315 54.184 53.050 -0.301 0.000 0.742 121 N CB -0.724 37.607 38.487 -0.259 0.000 0.943 121 N HN 0.964 nan 8.380 nan 0.000 0.539 122 D N -2.468 117.787 120.400 -0.242 0.000 3.028 122 D HA -0.215 4.427 4.640 0.003 0.000 0.207 122 D C 0.056 176.294 176.300 -0.105 0.000 1.100 122 D CA 0.933 54.843 54.000 -0.149 0.000 0.995 122 D CB -1.293 39.448 40.800 -0.098 0.000 1.108 122 D HN 0.563 nan 8.370 nan 0.000 0.421 123 I N 1.932 122.418 120.570 -0.140 0.000 2.312 123 I HA 0.202 4.374 4.170 0.003 0.000 0.291 123 I C -2.020 174.207 176.117 0.183 0.000 1.031 123 I CA -1.611 59.711 61.300 0.036 0.000 1.293 123 I CB 0.981 39.058 38.000 0.127 0.000 1.403 123 I HN -0.299 nan 8.210 nan 0.000 0.484 124 P HA 0.396 nan 4.420 nan 0.000 0.275 124 P C 0.035 177.542 177.300 0.345 0.000 1.228 124 P CA -0.032 63.203 63.100 0.225 0.000 0.786 124 P CB 1.189 32.958 31.700 0.115 0.000 0.927 125 G N -0.253 108.754 108.800 0.344 0.000 2.315 125 G HA2 0.316 4.278 3.960 0.003 0.000 0.294 125 G HA3 0.316 4.278 3.960 0.003 0.000 0.294 125 G C -1.943 173.023 174.900 0.111 0.000 1.300 125 G CA -0.567 44.589 45.100 0.094 0.000 0.843 125 G HN 0.325 nan 8.290 nan 0.000 0.527 126 V N 0.550 120.410 119.914 -0.090 0.000 2.328 126 V HA 0.553 4.675 4.120 0.003 0.000 0.278 126 V C -1.043 174.996 176.094 -0.092 0.000 1.021 126 V CA -0.254 62.054 62.300 0.013 0.000 0.838 126 V CB 0.670 32.493 31.823 0.001 0.000 0.999 126 V HN 0.542 nan 8.190 nan 0.000 0.447 127 W N 5.620 126.937 121.300 0.029 0.000 2.529 127 W HA 0.791 5.453 4.660 0.003 0.000 0.321 127 W C -0.363 176.251 176.519 0.159 0.000 1.047 127 W CA -0.506 56.875 57.345 0.061 0.000 1.216 127 W CB 1.418 30.792 29.460 -0.143 0.000 1.357 127 W HN 0.328 nan 8.180 nan 0.000 0.489 128 I N 3.338 124.197 120.570 0.483 0.000 2.534 128 I HA 0.243 4.415 4.170 0.003 0.000 0.288 128 I C 0.199 176.621 176.117 0.507 0.000 1.077 128 I CA -0.992 60.548 61.300 0.399 0.000 1.051 128 I CB 1.816 39.956 38.000 0.234 0.000 1.234 128 I HN 0.370 nan 8.210 nan 0.000 0.425 129 S N 5.653 121.555 115.700 0.337 0.000 2.617 129 S HA 0.781 5.253 4.470 0.003 0.000 0.269 129 S C -0.572 174.142 174.600 0.191 0.000 1.292 129 S CA -0.325 57.907 58.200 0.053 0.000 1.010 129 S CB 1.218 64.192 63.200 -0.377 0.000 0.944 129 S HN 0.553 nan 8.310 nan 0.000 0.536 130 F N -1.872 118.065 119.950 -0.021 0.000 2.711 130 F HA 0.813 5.342 4.527 0.004 0.000 0.313 130 F C -1.350 174.481 175.800 0.052 0.000 1.141 130 F CA -1.287 56.724 58.000 0.018 0.000 0.941 130 F CB 1.283 40.309 39.000 0.042 0.000 1.349 130 F HN 0.572 nan 8.300 nan 0.000 0.464 131 K N 1.849 122.361 120.400 0.186 0.000 2.375 131 K HA 0.716 5.038 4.320 0.003 0.000 0.249 131 K C -1.628 175.114 176.600 0.236 0.000 0.942 131 K CA -0.762 55.582 56.287 0.095 0.000 0.806 131 K CB 3.036 35.553 32.500 0.028 0.000 1.227 131 K HN 0.656 nan 8.250 nan 0.000 0.430 132 I N 3.293 124.003 120.570 0.232 0.000 2.411 132 I HA 0.118 4.289 4.170 0.003 0.000 0.284 132 I C -0.246 175.930 176.117 0.099 0.000 1.012 132 I CA -0.302 61.104 61.300 0.176 0.000 1.119 132 I CB 1.207 39.321 38.000 0.191 0.000 1.261 132 I HN 0.722 nan 8.210 nan 0.000 0.448 133 D N 3.529 123.959 120.400 0.050 0.000 3.996 133 D HA -0.281 4.361 4.640 0.003 0.000 0.140 133 D C 0.449 176.750 176.300 0.001 0.000 0.829 133 D CA 1.476 55.488 54.000 0.018 0.000 1.111 133 D CB -0.286 40.520 40.800 0.011 0.000 0.516 133 D HN 0.564 nan 8.370 nan 0.000 0.517 134 D N 1.506 121.898 120.400 -0.014 0.000 2.363 134 D HA 0.072 4.714 4.640 0.003 0.000 0.214 134 D C -0.479 175.772 176.300 -0.083 0.000 1.093 134 D CA 0.124 54.098 54.000 -0.043 0.000 0.837 134 D CB 0.158 40.934 40.800 -0.040 0.000 0.948 134 D HN 0.186 nan 8.370 nan 0.000 0.507 135 D N 1.190 121.543 120.400 -0.078 0.000 2.210 135 D HA 0.173 4.815 4.640 0.003 0.000 0.249 135 D C 0.081 176.197 176.300 -0.307 0.000 1.078 135 D CA 0.034 53.910 54.000 -0.207 0.000 0.875 135 D CB 1.630 42.328 40.800 -0.169 0.000 1.175 135 D HN -0.111 nan 8.370 nan 0.000 0.440 136 D N 1.286 121.385 120.400 -0.502 0.000 2.163 136 D HA 0.342 4.984 4.640 0.003 0.000 0.248 136 D C -0.449 175.307 176.300 -0.906 0.000 1.035 136 D CA -0.111 53.556 54.000 -0.555 0.000 0.872 136 D CB 1.218 41.746 40.800 -0.453 0.000 1.183 136 D HN 0.284 nan 8.370 nan 0.000 0.445 137 Y N -0.262 119.600 120.300 -0.731 0.000 2.581 137 Y HA 0.416 4.968 4.550 0.003 0.000 0.345 137 Y C -0.633 174.851 175.900 -0.694 0.000 1.036 137 Y CA -1.014 56.619 58.100 -0.778 0.000 1.042 137 Y CB 1.591 39.229 38.460 -1.369 0.000 1.289 137 Y HN 0.310 nan 8.280 nan 0.000 0.471 138 W N 0.800 122.190 121.300 0.151 0.000 2.606 138 W HA 0.723 5.384 4.660 0.002 0.000 0.332 138 W C -1.190 175.607 176.519 0.463 0.000 1.052 138 W CA -0.966 56.589 57.345 0.350 0.000 1.223 138 W CB 1.453 31.255 29.460 0.570 0.000 1.383 138 W HN 0.066 nan 8.180 nan 0.000 0.524 139 V N 3.257 123.602 119.914 0.718 0.000 2.407 139 V HA 0.692 4.814 4.120 0.003 0.000 0.278 139 V C 0.070 176.244 176.094 0.133 0.000 1.037 139 V CA -0.805 61.735 62.300 0.399 0.000 0.900 139 V CB 0.864 32.843 31.823 0.260 0.000 0.983 139 V HN 0.614 nan 8.190 nan 0.000 0.459 140 A N 6.722 129.437 122.820 -0.175 0.000 2.318 140 A HA 0.872 5.193 4.320 0.003 0.000 0.317 140 A C -0.879 176.478 177.584 -0.379 0.000 1.159 140 A CA -0.506 51.107 52.037 -0.707 0.000 0.799 140 A CB 0.696 18.836 19.000 -1.433 0.000 1.194 140 A HN 0.776 nan 8.150 nan 0.000 0.479 141 L N 1.366 122.395 121.223 -0.323 0.000 2.334 141 L HA 0.424 4.766 4.340 0.003 0.000 0.273 141 L C -0.178 176.596 176.870 -0.160 0.000 1.013 141 L CA -0.898 53.836 54.840 -0.177 0.000 0.816 141 L CB 1.906 43.903 42.059 -0.102 0.000 1.278 141 L HN 0.822 nan 8.230 nan 0.000 0.431 142 D N 0.461 120.802 120.400 -0.099 0.000 2.351 142 D HA 0.071 4.713 4.640 0.003 0.000 0.251 142 D C 1.056 177.334 176.300 -0.036 0.000 1.137 142 D CA -0.308 53.656 54.000 -0.059 0.000 0.879 142 D CB 1.061 41.839 40.800 -0.038 0.000 1.181 142 D HN 0.365 nan 8.370 nan 0.000 0.448 143 R N 2.857 123.348 120.500 -0.016 0.000 2.083 143 R HA -0.144 4.197 4.340 0.003 0.000 0.237 143 R C 0.949 177.249 176.300 0.000 0.000 1.137 143 R CA 1.834 57.934 56.100 0.000 0.000 0.951 143 R CB -0.487 29.825 30.300 0.019 0.000 0.851 143 R HN 0.584 nan 8.270 nan 0.000 0.434 144 D N -0.040 120.360 120.400 0.001 0.000 2.097 144 D HA -0.204 4.437 4.640 0.003 0.000 0.195 144 D C 1.785 178.082 176.300 -0.004 0.000 0.989 144 D CA 1.564 55.564 54.000 0.001 0.000 0.827 144 D CB -0.369 40.433 40.800 0.002 0.000 0.966 144 D HN 0.470 nan 8.370 nan 0.000 0.456 145 Q N -0.010 119.784 119.800 -0.010 0.000 2.124 145 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 145 Q C 2.172 178.163 176.000 -0.015 0.000 0.977 145 Q CA 0.826 56.620 55.803 -0.014 0.000 0.850 145 Q CB -0.171 28.555 28.738 -0.020 0.000 0.901 145 Q HN 0.171 nan 8.270 nan 0.000 0.429 146 L N 1.219 122.432 121.223 -0.017 0.000 2.083 146 L HA -0.155 4.187 4.340 0.003 0.000 0.209 146 L C 1.275 178.141 176.870 -0.007 0.000 1.083 146 L CA 1.984 56.815 54.840 -0.014 0.000 0.752 146 L CB -0.430 41.620 42.059 -0.015 0.000 0.899 146 L HN 0.201 nan 8.230 nan 0.000 0.433 147 D N -1.132 119.266 120.400 -0.003 0.000 2.309 147 D HA -0.145 4.497 4.640 0.003 0.000 0.212 147 D C 2.168 178.468 176.300 -0.001 0.000 0.968 147 D CA 1.460 55.460 54.000 0.001 0.000 0.882 147 D CB -0.137 40.665 40.800 0.004 0.000 0.918 147 D HN 0.588 nan 8.370 nan 0.000 0.503 148 T N -2.668 111.883 114.554 -0.004 0.000 3.014 148 T HA -0.009 4.343 4.350 0.003 0.000 0.263 148 T C 1.724 176.420 174.700 -0.006 0.000 1.078 148 T CA 0.319 62.416 62.100 -0.005 0.000 1.135 148 T CB -0.200 68.664 68.868 -0.006 0.000 0.895 148 T HN -0.020 nan 8.240 nan 0.000 0.480 149 V N 2.364 122.273 119.914 -0.008 0.000 3.596 149 V HA 0.266 4.388 4.120 0.003 0.000 0.289 149 V C 1.209 177.299 176.094 -0.006 0.000 1.336 149 V CA 0.601 62.896 62.300 -0.009 0.000 1.137 149 V CB -1.290 30.525 31.823 -0.014 0.000 0.966 149 V HN 0.861 nan 8.190 nan 0.000 0.428 150 T N 0.000 114.552 114.554 -0.003 0.000 3.816 150 T HA 0.000 4.352 4.350 0.003 0.000 0.228 150 T CA 0.000 62.101 62.100 0.001 0.000 1.349 150 T CB 0.000 68.870 68.868 0.004 0.000 0.612 150 T HN 0.000 nan 8.240 nan 0.000 0.658