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 3emf_1_C DATA FIRST_RESID 53 DATA SEQUENCE TPVTNKLKAY GDANFNFTNN SIADAEKQVQ EAYKGLLNLN EKNASDKLLV DATA SEQUENCE EDNTAATVGN LRKLGWVLSS KNGTRNEKSQ QVKHADEVLF EGKGGVQVTS DATA SEQUENCE TSENGKHTIT FAL 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 53 T HA 0.000 nan 4.350 nan 0.000 0.228 53 T C 0.000 174.700 174.700 -0.000 0.000 1.109 53 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 53 T CB 0.000 nan 68.868 nan 0.000 0.612 54 P HA 0.628 nan 4.420 nan 0.000 0.271 54 P C -0.879 176.421 177.300 0.000 0.000 1.233 54 P CA -0.335 62.766 63.100 0.000 0.000 0.764 54 P CB 0.937 32.637 31.700 0.001 0.000 0.825 55 V N 2.152 122.066 119.914 -0.000 0.000 2.969 55 V HA 0.604 4.741 4.120 0.027 0.000 0.304 55 V C -0.281 175.813 176.094 -0.000 0.000 1.192 55 V CA -0.481 61.819 62.300 -0.000 0.000 0.962 55 V CB 2.667 34.490 31.823 -0.001 0.000 1.045 55 V HN 0.789 nan 8.190 nan 0.000 0.428 56 T N 0.860 115.415 114.554 0.000 0.000 2.883 56 T HA 0.854 5.220 4.350 0.027 0.000 0.301 56 T C -0.940 173.760 174.700 0.000 0.000 1.158 56 T CA -0.816 61.285 62.100 0.000 0.000 1.007 56 T CB 2.439 71.308 68.868 0.001 0.000 1.186 56 T HN 0.972 nan 8.240 nan 0.000 0.499 57 N N -0.418 118.282 118.700 -0.000 0.000 2.972 57 N HA 0.413 5.170 4.740 0.027 0.000 0.262 57 N C -0.533 174.977 175.510 -0.001 0.000 1.478 57 N CA -1.185 51.865 53.050 -0.000 0.000 0.841 57 N CB 1.065 39.551 38.487 -0.001 0.000 1.512 57 N HN 0.603 nan 8.380 nan 0.000 0.548 58 K N -0.318 120.081 120.400 -0.001 0.000 2.387 58 K HA 0.340 4.676 4.320 0.027 0.000 0.198 58 K C -0.138 176.461 176.600 -0.002 0.000 1.022 58 K CA -0.199 56.088 56.287 -0.000 0.000 1.128 58 K CB -0.190 32.310 32.500 0.000 0.000 0.853 58 K HN 0.351 nan 8.250 nan 0.000 0.523 59 L N 2.187 123.406 121.223 -0.006 0.000 2.490 59 L HA 0.007 4.363 4.340 0.027 0.000 0.274 59 L C 0.363 177.221 176.870 -0.020 0.000 1.201 59 L CA 0.617 55.447 54.840 -0.016 0.000 0.869 59 L CB 0.220 42.268 42.059 -0.018 0.000 1.123 59 L HN 0.032 nan 8.230 nan 0.000 0.484 60 K N 2.003 122.382 120.400 -0.034 0.000 2.258 60 K HA 0.765 5.101 4.320 0.027 0.000 0.236 60 K C -0.570 175.973 176.600 -0.094 0.000 1.008 60 K CA -0.907 55.358 56.287 -0.037 0.000 0.869 60 K CB 1.807 34.304 32.500 -0.005 0.000 1.171 60 K HN 0.620 nan 8.250 nan 0.000 0.447 61 A N 0.825 123.601 122.820 -0.073 0.000 2.293 61 A HA 0.402 4.738 4.320 0.027 0.000 0.302 61 A C -0.999 176.510 177.584 -0.125 0.000 1.119 61 A CA -0.429 51.554 52.037 -0.089 0.000 0.823 61 A CB -0.020 18.978 19.000 -0.002 0.000 1.097 61 A HN 0.550 nan 8.150 nan 0.000 0.491 62 Y N 0.453 120.746 120.300 -0.012 0.000 2.712 62 Y HA 0.294 4.857 4.550 0.022 0.000 0.333 62 Y C 1.707 177.576 175.900 -0.052 0.000 1.225 62 Y CA 1.805 59.860 58.100 -0.074 0.000 1.499 62 Y CB 0.334 38.771 38.460 -0.038 0.000 1.288 62 Y HN 1.240 nan 8.280 nan 0.000 0.575 63 G N 0.984 109.822 108.800 0.063 0.000 2.213 63 G HA2 -0.276 3.700 3.960 0.027 0.000 0.236 63 G HA3 -0.276 3.700 3.960 0.027 0.000 0.236 63 G C -0.201 174.715 174.900 0.025 0.000 0.991 63 G CA 0.002 45.123 45.100 0.036 0.000 0.629 63 G HN 0.593 nan 8.290 nan 0.000 0.517 64 D N 0.390 120.803 120.400 0.022 0.000 2.329 64 D HA 0.668 5.324 4.640 0.027 0.000 0.246 64 D C 0.990 177.329 176.300 0.065 0.000 1.111 64 D CA 0.330 54.351 54.000 0.035 0.000 0.941 64 D CB 1.573 42.389 40.800 0.027 0.000 1.169 64 D HN 1.128 nan 8.370 nan 0.000 0.441 65 A N 0.418 123.276 122.820 0.063 0.000 2.327 65 A HA 0.404 4.740 4.320 0.027 0.000 0.255 65 A C 0.782 178.432 177.584 0.111 0.000 1.099 65 A CA -0.187 51.897 52.037 0.079 0.000 0.801 65 A CB -0.400 18.631 19.000 0.053 0.000 1.062 65 A HN 0.934 nan 8.150 nan 0.000 0.496 66 N N -2.056 116.712 118.700 0.114 0.000 2.754 66 N HA -0.198 4.559 4.740 0.027 0.000 0.248 66 N C -0.813 174.788 175.510 0.152 0.000 1.093 66 N CA 0.658 53.770 53.050 0.104 0.000 0.699 66 N CB -1.398 37.128 38.487 0.064 0.000 1.016 66 N HN 0.581 nan 8.380 nan 0.000 0.552 67 F N 2.397 122.377 119.950 0.049 0.000 2.413 67 F HA 0.214 4.742 4.527 0.001 0.000 0.359 67 F C 0.754 176.611 175.800 0.095 0.000 1.122 67 F CA -0.951 57.089 58.000 0.066 0.000 1.160 67 F CB 0.318 39.371 39.000 0.090 0.000 1.146 67 F HN 0.050 nan 8.300 nan 0.000 0.514 68 N N 6.291 124.727 118.700 -0.442 0.000 2.400 68 N HA -0.061 4.695 4.740 0.027 0.000 0.267 68 N C 1.037 176.230 175.510 -0.528 0.000 1.208 68 N CA -0.191 52.657 53.050 -0.336 0.000 0.951 68 N CB 0.189 38.534 38.487 -0.236 0.000 1.227 68 N HN 0.793 nan 8.380 nan 0.000 0.488 69 F N 3.527 123.274 119.950 -0.338 0.000 2.186 69 F HA -0.135 4.405 4.527 0.021 0.000 0.299 69 F C 2.393 178.124 175.800 -0.116 0.000 1.090 69 F CA 1.638 59.542 58.000 -0.160 0.000 1.307 69 F CB -0.305 38.731 39.000 0.060 0.000 1.019 69 F HN 0.478 nan 8.300 nan 0.000 0.489 70 T N -2.519 111.953 114.554 -0.137 0.000 3.055 70 T HA -0.027 4.340 4.350 0.027 0.000 0.265 70 T C 1.534 176.099 174.700 -0.225 0.000 1.111 70 T CA 0.953 62.926 62.100 -0.212 0.000 1.118 70 T CB -0.415 68.458 68.868 0.009 0.000 0.909 70 T HN 0.175 nan 8.240 nan 0.000 0.501 71 N N 1.334 119.901 118.700 -0.222 0.000 2.353 71 N HA 0.200 4.957 4.740 0.027 0.000 0.185 71 N C 0.062 175.448 175.510 -0.206 0.000 1.098 71 N CA -0.024 52.914 53.050 -0.186 0.000 0.872 71 N CB -0.000 38.392 38.487 -0.158 0.000 0.970 71 N HN 0.480 nan 8.380 nan 0.000 0.467 72 N N -0.546 117.983 118.700 -0.286 0.000 2.518 72 N HA 0.195 4.951 4.740 0.027 0.000 0.284 72 N C -0.101 175.329 175.510 -0.134 0.000 1.230 72 N CA -0.270 52.669 53.050 -0.186 0.000 0.941 72 N CB 1.474 39.834 38.487 -0.211 0.000 1.219 72 N HN 0.025 nan 8.380 nan 0.000 0.560 73 S N -0.017 115.669 115.700 -0.022 0.000 2.624 73 S HA 0.198 4.684 4.470 0.027 0.000 0.263 73 S C 1.665 176.245 174.600 -0.033 0.000 1.287 73 S CA -0.592 57.591 58.200 -0.030 0.000 0.990 73 S CB 0.439 63.645 63.200 0.010 0.000 0.950 73 S HN 0.364 nan 8.310 nan 0.000 0.561 74 I N 0.890 121.434 120.570 -0.042 0.000 2.252 74 I HA -0.069 4.118 4.170 0.027 0.000 0.245 74 I C 2.823 178.938 176.117 -0.003 0.000 1.102 74 I CA 1.516 62.800 61.300 -0.027 0.000 1.385 74 I CB -2.637 35.352 38.000 -0.019 0.000 1.064 74 I HN 0.827 nan 8.210 nan 0.000 0.414 75 A N 1.226 124.039 122.820 -0.013 0.000 1.877 75 A HA -0.250 4.086 4.320 0.027 0.000 0.216 75 A C 2.311 179.847 177.584 -0.081 0.000 1.186 75 A CA 2.553 54.560 52.037 -0.050 0.000 0.620 75 A CB -1.522 17.455 19.000 -0.037 0.000 0.822 75 A HN 0.479 nan 8.150 nan 0.000 0.443 76 D N -0.340 120.077 120.400 0.028 0.000 2.123 76 D HA 0.049 4.705 4.640 0.027 0.000 0.196 76 D C 2.224 178.544 176.300 0.033 0.000 0.992 76 D CA 2.584 56.654 54.000 0.116 0.000 0.833 76 D CB -0.769 40.259 40.800 0.380 0.000 0.954 76 D HN 0.756 nan 8.370 nan 0.000 0.455 77 A N 0.296 123.201 122.820 0.140 0.000 1.865 77 A HA -0.122 4.215 4.320 0.027 0.000 0.217 77 A C 2.085 179.682 177.584 0.021 0.000 1.191 77 A CA 2.159 54.309 52.037 0.190 0.000 0.623 77 A CB -0.754 18.412 19.000 0.277 0.000 0.826 77 A HN 0.547 nan 8.150 nan 0.000 0.444 78 E N -0.518 119.664 120.200 -0.031 0.000 2.333 78 E HA -0.222 4.144 4.350 0.027 0.000 0.200 78 E C 1.652 178.103 176.600 -0.248 0.000 1.010 78 E CA 1.458 57.799 56.400 -0.098 0.000 0.841 78 E CB -0.031 29.616 29.700 -0.089 0.000 0.757 78 E HN 0.661 nan 8.360 nan 0.000 0.508 79 K N -0.766 119.380 120.400 -0.423 0.000 2.350 79 K HA -0.027 4.309 4.320 0.027 0.000 0.196 79 K C 1.929 178.214 176.600 -0.526 0.000 1.084 79 K CA 0.449 56.248 56.287 -0.813 0.000 0.967 79 K CB 0.231 31.828 32.500 -1.505 0.000 0.950 79 K HN -0.057 nan 8.250 nan 0.000 0.512 80 Q N 1.009 120.615 119.800 -0.324 0.000 2.500 80 Q HA -0.052 4.304 4.340 0.027 0.000 0.213 80 Q C 1.413 177.357 176.000 -0.093 0.000 0.974 80 Q CA 0.911 56.601 55.803 -0.189 0.000 0.918 80 Q CB 0.319 28.759 28.738 -0.497 0.000 0.980 80 Q HN 0.114 nan 8.270 nan 0.000 0.505 81 V N -1.075 118.792 119.914 -0.078 0.000 3.151 81 V HA 0.134 4.270 4.120 0.027 0.000 0.241 81 V C 0.118 176.213 176.094 0.001 0.000 1.173 81 V CA 0.033 62.318 62.300 -0.026 0.000 1.154 81 V CB 0.214 32.026 31.823 -0.019 0.000 0.898 81 V HN 0.331 nan 8.190 nan 0.000 0.473 82 Q N 1.105 120.909 119.800 0.007 0.000 2.308 82 Q HA -0.132 4.224 4.340 0.027 0.000 0.313 82 Q C 0.897 176.942 176.000 0.075 0.000 1.075 82 Q CA 0.438 56.279 55.803 0.064 0.000 0.995 82 Q CB 0.803 29.639 28.738 0.164 0.000 1.107 82 Q HN 0.519 nan 8.270 nan 0.000 0.380 83 E N 1.854 122.076 120.200 0.036 0.000 2.204 83 E HA -0.168 4.198 4.350 0.027 0.000 0.194 83 E C 1.684 178.282 176.600 -0.004 0.000 0.989 83 E CA 1.285 57.694 56.400 0.015 0.000 0.824 83 E CB -0.086 29.612 29.700 -0.004 0.000 0.756 83 E HN 0.709 nan 8.360 nan 0.000 0.477 84 A N -0.432 122.369 122.820 -0.032 0.000 2.067 84 A HA -0.134 4.202 4.320 0.027 0.000 0.219 84 A C 1.397 178.855 177.584 -0.209 0.000 1.158 84 A CA 0.916 52.866 52.037 -0.145 0.000 0.661 84 A CB -0.476 18.397 19.000 -0.213 0.000 0.801 84 A HN 0.291 nan 8.150 nan 0.000 0.452 85 Y N -0.371 119.887 120.300 -0.071 0.000 2.523 85 Y HA 0.151 4.726 4.550 0.041 0.000 0.279 85 Y C 1.109 177.022 175.900 0.023 0.000 1.139 85 Y CA 0.348 58.404 58.100 -0.074 0.000 1.296 85 Y CB 0.187 38.499 38.460 -0.247 0.000 1.045 85 Y HN 0.096 nan 8.280 nan 0.000 0.538 86 K N 0.523 121.002 120.400 0.131 0.000 2.447 86 K HA 0.151 4.487 4.320 0.027 0.000 0.281 86 K C 1.077 177.731 176.600 0.089 0.000 1.031 86 K CA 1.115 57.468 56.287 0.109 0.000 1.019 86 K CB -0.051 32.482 32.500 0.055 0.000 0.918 86 K HN 0.522 nan 8.250 nan 0.000 0.476 87 G N 3.301 112.161 108.800 0.101 0.000 2.225 87 G HA2 -0.256 3.721 3.960 0.027 0.000 0.254 87 G HA3 -0.256 3.721 3.960 0.027 0.000 0.254 87 G C 0.141 175.095 174.900 0.089 0.000 0.988 87 G CA 0.019 45.160 45.100 0.068 0.000 0.625 87 G HN 0.528 nan 8.290 nan 0.000 0.527 88 L N 0.830 122.152 121.223 0.166 0.000 2.397 88 L HA 0.491 4.847 4.340 0.027 0.000 0.271 88 L C 1.074 178.046 176.870 0.170 0.000 1.148 88 L CA -1.081 53.882 54.840 0.205 0.000 0.825 88 L CB 0.891 43.136 42.059 0.310 0.000 1.117 88 L HN 0.181 nan 8.230 nan 0.000 0.456 89 L N 3.678 124.958 121.223 0.094 0.000 2.559 89 L HA -0.029 4.327 4.340 0.027 0.000 0.274 89 L C 0.429 177.194 176.870 -0.175 0.000 1.205 89 L CA 0.552 55.381 54.840 -0.017 0.000 0.907 89 L CB -0.063 42.009 42.059 0.021 0.000 1.153 89 L HN 0.497 nan 8.230 nan 0.000 0.490 90 N N 4.865 123.311 118.700 -0.423 0.000 2.719 90 N HA 0.077 4.833 4.740 0.027 0.000 0.243 90 N C 0.827 176.198 175.510 -0.232 0.000 1.104 90 N CA 0.149 52.772 53.050 -0.711 0.000 0.981 90 N CB 0.107 38.121 38.487 -0.788 0.000 1.290 90 N HN 0.784 nan 8.380 nan 0.000 0.513 91 L N 1.700 122.871 121.223 -0.086 0.000 2.093 91 L HA -0.011 4.346 4.340 0.027 0.000 0.208 91 L C 0.617 177.493 176.870 0.009 0.000 1.085 91 L CA 0.837 55.673 54.840 -0.007 0.000 0.755 91 L CB 0.049 42.135 42.059 0.044 0.000 0.904 91 L HN 0.433 nan 8.230 nan 0.000 0.435 92 N N -0.168 118.551 118.700 0.031 0.000 2.275 92 N HA 0.037 4.794 4.740 0.027 0.000 0.236 92 N C -0.099 175.442 175.510 0.052 0.000 1.154 92 N CA -0.018 53.060 53.050 0.045 0.000 0.866 92 N CB 0.280 38.805 38.487 0.064 0.000 1.093 92 N HN 0.305 nan 8.380 nan 0.000 0.515 93 E N 1.600 121.829 120.200 0.048 0.000 2.502 93 E HA -0.069 4.297 4.350 0.027 0.000 0.261 93 E C -0.255 176.354 176.600 0.015 0.000 0.974 93 E CA 0.308 56.749 56.400 0.069 0.000 0.936 93 E CB 0.541 30.287 29.700 0.076 0.000 0.926 93 E HN -0.113 nan 8.360 nan 0.000 0.459 94 K N 2.811 123.199 120.400 -0.019 0.000 2.095 94 K HA 0.235 4.571 4.320 0.027 0.000 0.252 94 K C -0.058 176.504 176.600 -0.064 0.000 0.977 94 K CA -0.775 55.486 56.287 -0.042 0.000 0.900 94 K CB 1.035 33.502 32.500 -0.055 0.000 1.060 94 K HN 0.602 nan 8.250 nan 0.000 0.449 95 N N -0.962 117.708 118.700 -0.049 0.000 2.538 95 N HA 0.271 5.028 4.740 0.027 0.000 0.292 95 N C 0.464 175.941 175.510 -0.055 0.000 1.262 95 N CA -0.477 52.543 53.050 -0.049 0.000 0.976 95 N CB 0.078 38.547 38.487 -0.030 0.000 1.161 95 N HN 0.377 nan 8.380 nan 0.000 0.598 96 A N -1.154 121.639 122.820 -0.046 0.000 2.209 96 A HA -0.016 4.320 4.320 0.027 0.000 0.212 96 A C 1.748 179.311 177.584 -0.035 0.000 1.158 96 A CA 1.051 53.062 52.037 -0.043 0.000 0.742 96 A CB -0.945 18.035 19.000 -0.034 0.000 0.790 96 A HN 0.660 nan 8.150 nan 0.000 0.472 97 S N -0.387 115.295 115.700 -0.030 0.000 2.575 97 S HA 0.103 4.590 4.470 0.027 0.000 0.215 97 S C -0.090 174.495 174.600 -0.026 0.000 0.966 97 S CA 0.450 58.635 58.200 -0.024 0.000 0.911 97 S CB -0.420 62.769 63.200 -0.019 0.000 0.780 97 S HN 0.538 nan 8.310 nan 0.000 0.514 98 D N 0.821 121.200 120.400 -0.034 0.000 2.907 98 D HA -0.096 4.561 4.640 0.027 0.000 0.226 98 D C -0.392 175.892 176.300 -0.027 0.000 1.141 98 D CA 0.905 54.884 54.000 -0.036 0.000 0.779 98 D CB -0.947 39.833 40.800 -0.033 0.000 1.095 98 D HN 0.435 nan 8.370 nan 0.000 0.430 99 K N -0.233 120.152 120.400 -0.024 0.000 2.350 99 K HA 0.535 4.871 4.320 0.027 0.000 0.241 99 K C 0.666 177.257 176.600 -0.015 0.000 0.994 99 K CA -0.980 55.297 56.287 -0.016 0.000 0.839 99 K CB 1.564 34.056 32.500 -0.013 0.000 1.244 99 K HN -0.042 nan 8.250 nan 0.000 0.443 100 L N 2.361 123.579 121.223 -0.008 0.000 2.540 100 L HA -0.105 4.252 4.340 0.027 0.000 0.276 100 L C 1.903 178.769 176.870 -0.007 0.000 1.212 100 L CA -0.075 54.763 54.840 -0.004 0.000 0.893 100 L CB 0.029 42.089 42.059 0.002 0.000 1.138 100 L HN 0.521 nan 8.230 nan 0.000 0.491 101 L N 5.178 126.397 121.223 -0.007 0.000 2.012 101 L HA -0.075 4.281 4.340 0.027 0.000 0.210 101 L C 0.588 177.455 176.870 -0.004 0.000 1.073 101 L CA 1.736 56.571 54.840 -0.008 0.000 0.748 101 L CB 0.170 42.226 42.059 -0.006 0.000 0.891 101 L HN 0.340 nan 8.230 nan 0.000 0.431 102 V N 0.898 120.811 119.914 -0.002 0.000 2.409 102 V HA 0.308 4.444 4.120 0.027 0.000 0.291 102 V C -0.276 175.819 176.094 0.001 0.000 1.020 102 V CA -0.999 61.300 62.300 -0.001 0.000 0.848 102 V CB 1.346 33.169 31.823 -0.001 0.000 0.990 102 V HN 0.241 nan 8.190 nan 0.000 0.430 103 E N 2.524 122.725 120.200 0.001 0.000 2.392 103 E HA 0.147 4.514 4.350 0.027 0.000 0.259 103 E C 0.558 177.160 176.600 0.004 0.000 1.108 103 E CA -0.412 55.989 56.400 0.002 0.000 0.916 103 E CB 0.562 30.263 29.700 0.001 0.000 0.989 103 E HN 0.538 nan 8.360 nan 0.000 0.432 104 D N 0.904 121.308 120.400 0.005 0.000 2.133 104 D HA -0.167 4.489 4.640 0.027 0.000 0.192 104 D C 0.100 176.403 176.300 0.005 0.000 1.001 104 D CA 1.252 55.256 54.000 0.007 0.000 0.844 104 D CB -0.161 40.644 40.800 0.007 0.000 0.944 104 D HN 0.319 nan 8.370 nan 0.000 0.447 105 N N 0.784 119.486 118.700 0.004 0.000 3.259 105 N HA 0.064 4.820 4.740 0.027 0.000 0.308 105 N C -0.736 174.775 175.510 0.002 0.000 1.334 105 N CA 0.271 53.323 53.050 0.003 0.000 1.202 105 N CB 0.432 38.920 38.487 0.002 0.000 1.485 105 N HN -0.013 nan 8.380 nan 0.000 0.549 106 T N -0.260 114.296 114.554 0.003 0.000 2.876 106 T HA 0.524 4.890 4.350 0.027 0.000 0.289 106 T C 0.136 174.837 174.700 0.002 0.000 1.014 106 T CA -0.708 61.393 62.100 0.002 0.000 0.986 106 T CB 2.192 71.061 68.868 0.002 0.000 1.021 106 T HN 0.275 nan 8.240 nan 0.000 0.458 107 A N 2.121 124.942 122.820 0.001 0.000 2.540 107 A HA 0.596 4.933 4.320 0.027 0.000 0.239 107 A C 0.721 178.306 177.584 0.001 0.000 1.061 107 A CA -0.317 51.720 52.037 0.001 0.000 0.758 107 A CB -0.276 18.725 19.000 0.000 0.000 0.991 107 A HN 1.083 nan 8.150 nan 0.000 0.502 108 A N 2.402 125.223 122.820 0.001 0.000 2.302 108 A HA 0.696 5.032 4.320 0.027 0.000 0.285 108 A C 0.733 178.316 177.584 -0.002 0.000 1.105 108 A CA 0.285 52.322 52.037 0.000 0.000 0.816 108 A CB 0.174 19.174 19.000 0.001 0.000 1.067 108 A HN 1.578 nan 8.150 nan 0.000 0.489 109 T N -1.777 112.775 114.554 -0.003 0.000 2.942 109 T HA 0.469 4.835 4.350 0.027 0.000 0.289 109 T C 0.842 175.538 174.700 -0.008 0.000 1.044 109 T CA -0.201 61.897 62.100 -0.004 0.000 1.023 109 T CB 1.033 69.899 68.868 -0.003 0.000 1.123 109 T HN 0.393 nan 8.240 nan 0.000 0.512 110 V N 1.495 121.404 119.914 -0.009 0.000 2.515 110 V HA 0.023 4.160 4.120 0.027 0.000 0.250 110 V C 2.882 178.970 176.094 -0.010 0.000 1.058 110 V CA 2.261 64.552 62.300 -0.014 0.000 1.064 110 V CB -1.471 30.345 31.823 -0.013 0.000 0.675 110 V HN 1.114 nan 8.190 nan 0.000 0.461 111 G N 0.596 109.394 108.800 -0.004 0.000 2.440 111 G HA2 -0.293 3.683 3.960 0.027 0.000 0.218 111 G HA3 -0.293 3.683 3.960 0.027 0.000 0.218 111 G C 1.422 176.323 174.900 0.002 0.000 1.154 111 G CA 1.072 46.172 45.100 0.000 0.000 0.767 111 G HN 0.539 nan 8.290 nan 0.000 0.552 112 N N 0.655 119.355 118.700 0.000 0.000 2.084 112 N HA -0.046 4.711 4.740 0.027 0.000 0.190 112 N C 2.297 177.812 175.510 0.007 0.000 1.030 112 N CA 0.757 53.809 53.050 0.004 0.000 0.849 112 N CB -0.509 37.980 38.487 0.003 0.000 1.012 112 N HN 0.310 nan 8.380 nan 0.000 0.423 113 L N 0.809 122.028 121.223 -0.005 0.000 2.079 113 L HA -0.099 4.257 4.340 0.027 0.000 0.210 113 L C 2.169 179.036 176.870 -0.005 0.000 1.081 113 L CA 1.068 55.897 54.840 -0.018 0.000 0.752 113 L CB -0.342 41.684 42.059 -0.056 0.000 0.896 113 L HN 0.130 nan 8.230 nan 0.000 0.433 114 R N 0.330 120.831 120.500 0.003 0.000 2.293 114 R HA -0.110 4.247 4.340 0.027 0.000 0.219 114 R C 1.364 177.684 176.300 0.033 0.000 1.091 114 R CA 0.781 56.894 56.100 0.022 0.000 1.004 114 R CB -0.063 30.246 30.300 0.016 0.000 0.865 114 R HN 0.393 nan 8.270 nan 0.000 0.469 115 K N 0.151 120.571 120.400 0.034 0.000 2.387 115 K HA 0.214 4.550 4.320 0.027 0.000 0.203 115 K C -0.178 176.463 176.600 0.069 0.000 1.030 115 K CA -0.135 56.179 56.287 0.045 0.000 1.099 115 K CB 0.673 33.194 32.500 0.033 0.000 0.863 115 K HN 0.028 nan 8.250 nan 0.000 0.529 116 L N 0.778 122.045 121.223 0.075 0.000 2.371 116 L HA 0.409 4.766 4.340 0.027 0.000 0.272 116 L C 0.682 177.627 176.870 0.124 0.000 1.124 116 L CA -0.179 54.725 54.840 0.106 0.000 0.816 116 L CB 1.195 43.313 42.059 0.099 0.000 1.129 116 L HN 0.215 nan 8.230 nan 0.000 0.448 117 G N 1.518 110.415 108.800 0.162 0.000 2.325 117 G HA2 0.339 4.315 3.960 0.027 0.000 0.295 117 G HA3 0.339 4.315 3.960 0.027 0.000 0.295 117 G C -2.397 172.659 174.900 0.261 0.000 1.274 117 G CA -0.570 44.625 45.100 0.157 0.000 0.857 117 G HN 0.706 nan 8.290 nan 0.000 0.499 118 W N -1.100 120.203 121.300 0.005 0.000 3.042 118 W HA 0.749 5.423 4.660 0.024 0.000 0.342 118 W C -1.579 174.871 176.519 -0.115 0.000 1.240 118 W CA -1.253 56.080 57.345 -0.021 0.000 1.166 118 W CB 0.951 30.421 29.460 0.016 0.000 1.469 118 W HN 0.559 nan 8.180 nan 0.000 0.579 119 V N 2.879 122.810 119.914 0.028 0.000 2.435 119 V HA 0.343 4.480 4.120 0.027 0.000 0.290 119 V C -0.490 175.617 176.094 0.023 0.000 1.030 119 V CA -0.731 61.431 62.300 -0.229 0.000 0.881 119 V CB 1.326 32.838 31.823 -0.519 0.000 0.983 119 V HN 0.390 nan 8.190 nan 0.000 0.445 120 L N 5.139 126.262 121.223 -0.165 0.000 2.287 120 L HA 0.738 5.094 4.340 0.027 0.000 0.287 120 L C -0.027 176.830 176.870 -0.022 0.000 1.022 120 L CA 0.833 55.672 54.840 -0.003 0.000 0.814 120 L CB 1.574 43.513 42.059 -0.199 0.000 1.217 120 L HN 0.679 nan 8.230 nan 0.000 0.420 121 S N 2.094 117.826 115.700 0.053 0.000 2.599 121 S HA 0.885 5.372 4.470 0.027 0.000 0.294 121 S C -0.980 173.643 174.600 0.037 0.000 1.094 121 S CA -0.586 57.628 58.200 0.023 0.000 0.931 121 S CB 1.908 65.127 63.200 0.032 0.000 1.093 121 S HN 0.817 nan 8.310 nan 0.000 0.488 122 S N 1.139 116.849 115.700 0.016 0.000 2.569 122 S HA 0.776 5.262 4.470 0.027 0.000 0.280 122 S C -1.361 173.245 174.600 0.011 0.000 1.111 122 S CA -0.887 57.324 58.200 0.019 0.000 0.887 122 S CB 1.813 65.019 63.200 0.009 0.000 1.095 122 S HN 0.636 nan 8.310 nan 0.000 0.476 123 K N 1.175 121.582 120.400 0.011 0.000 2.601 123 K HA 0.356 4.692 4.320 0.027 0.000 0.249 123 K C -1.679 174.923 176.600 0.004 0.000 0.966 123 K CA -0.418 55.873 56.287 0.007 0.000 0.827 123 K CB 1.155 33.661 32.500 0.009 0.000 1.178 123 K HN 0.660 nan 8.250 nan 0.000 0.437 124 N N 3.361 122.063 118.700 0.002 0.000 2.645 124 N HA 0.228 4.985 4.740 0.027 0.000 0.233 124 N C 0.611 176.122 175.510 0.001 0.000 1.058 124 N CA 1.296 54.347 53.050 0.002 0.000 0.942 124 N CB 0.653 39.141 38.487 0.002 0.000 1.210 124 N HN 0.905 nan 8.380 nan 0.000 0.512 125 G N 2.762 111.562 108.800 -0.000 0.000 2.692 125 G HA2 -0.450 3.526 3.960 0.027 0.000 0.339 125 G HA3 -0.450 3.526 3.960 0.027 0.000 0.339 125 G C 1.131 176.032 174.900 0.001 0.000 1.226 125 G CA 1.201 46.301 45.100 -0.000 0.000 0.979 125 G HN 0.481 nan 8.290 nan 0.000 0.549 126 T N 2.930 117.484 114.554 0.001 0.000 2.867 126 T HA 0.056 4.423 4.350 0.027 0.000 0.268 126 T C 1.524 176.225 174.700 0.002 0.000 1.057 126 T CA 1.351 63.452 62.100 0.001 0.000 1.136 126 T CB -0.119 68.750 68.868 0.001 0.000 0.874 126 T HN 0.481 nan 8.240 nan 0.000 0.466 127 R N 2.609 123.110 120.500 0.001 0.000 2.861 127 R HA 0.146 4.503 4.340 0.027 0.000 0.268 127 R C 0.307 176.608 176.300 0.002 0.000 1.027 127 R CA -0.160 55.940 56.100 0.001 0.000 1.163 127 R CB -0.071 30.229 30.300 -0.000 0.000 1.060 127 R HN 0.284 nan 8.270 nan 0.000 0.483 128 N N 1.597 120.298 118.700 0.001 0.000 2.381 128 N HA -0.017 4.739 4.740 0.027 0.000 0.241 128 N C -0.123 175.388 175.510 0.002 0.000 1.279 128 N CA 0.122 53.173 53.050 0.003 0.000 0.896 128 N CB 0.326 38.813 38.487 0.001 0.000 1.118 128 N HN 0.309 nan 8.380 nan 0.000 0.438 129 E N 0.557 120.761 120.200 0.005 0.000 2.392 129 E HA 0.031 4.397 4.350 0.027 0.000 0.264 129 E C -0.043 176.555 176.600 -0.002 0.000 1.024 129 E CA 0.124 56.527 56.400 0.006 0.000 0.903 129 E CB 0.691 30.400 29.700 0.014 0.000 0.963 129 E HN 0.109 nan 8.360 nan 0.000 0.432 130 K N 1.631 122.026 120.400 -0.008 0.000 2.244 130 K HA 0.381 4.717 4.320 0.027 0.000 0.260 130 K C -1.276 175.305 176.600 -0.031 0.000 0.951 130 K CA -0.513 55.762 56.287 -0.021 0.000 0.826 130 K CB 1.717 34.202 32.500 -0.025 0.000 1.108 130 K HN 0.397 nan 8.250 nan 0.000 0.433 131 S N 3.156 118.828 115.700 -0.046 0.000 2.548 131 S HA 0.535 5.021 4.470 0.027 0.000 0.286 131 S C -1.222 173.312 174.600 -0.110 0.000 1.098 131 S CA -0.875 57.282 58.200 -0.073 0.000 0.930 131 S CB 1.962 65.124 63.200 -0.064 0.000 1.070 131 S HN 0.612 nan 8.310 nan 0.000 0.480 132 Q N 1.065 120.769 119.800 -0.160 0.000 2.511 132 Q HA 0.445 4.801 4.340 0.027 0.000 0.289 132 Q C -1.586 174.246 176.000 -0.280 0.000 1.021 132 Q CA -0.972 54.716 55.803 -0.192 0.000 0.785 132 Q CB 1.743 30.377 28.738 -0.174 0.000 1.472 132 Q HN 0.650 nan 8.270 nan 0.000 0.411 133 Q N 0.819 120.455 119.800 -0.273 0.000 2.274 133 Q HA 0.493 4.850 4.340 0.027 0.000 0.256 133 Q C -1.257 174.509 176.000 -0.391 0.000 0.927 133 Q CA -0.484 55.126 55.803 -0.321 0.000 0.939 133 Q CB 1.440 30.049 28.738 -0.215 0.000 1.201 133 Q HN 0.497 nan 8.270 nan 0.000 0.426 134 V N 5.571 125.127 119.914 -0.596 0.000 2.311 134 V HA 0.355 4.492 4.120 0.027 0.000 0.275 134 V C -0.074 175.746 176.094 -0.456 0.000 1.022 134 V CA -0.589 61.293 62.300 -0.696 0.000 0.830 134 V CB 1.011 31.975 31.823 -1.432 0.000 1.012 134 V HN 0.755 nan 8.190 nan 0.000 0.452 135 K N 1.381 121.645 120.400 -0.227 0.000 2.267 135 K HA 0.461 4.797 4.320 0.027 0.000 0.236 135 K C -0.165 176.438 176.600 0.005 0.000 1.030 135 K CA -1.109 55.138 56.287 -0.068 0.000 0.930 135 K CB 1.165 33.648 32.500 -0.029 0.000 1.182 135 K HN 0.773 nan 8.250 nan 0.000 0.474 136 H N 0.072 119.148 119.070 0.010 0.000 3.001 136 H HA 0.070 4.642 4.556 0.027 0.000 0.334 136 H C 0.461 175.797 175.328 0.013 0.000 1.034 136 H CA 1.278 57.347 56.048 0.034 0.000 1.420 136 H CB 0.307 30.091 29.762 0.037 0.000 1.405 136 H HN 0.738 nan 8.280 nan 0.000 0.593 137 A N 3.122 125.529 122.820 -0.688 0.000 2.979 137 A HA -0.254 4.083 4.320 0.027 0.000 0.260 137 A C 0.501 177.960 177.584 -0.210 0.000 1.282 137 A CA 1.097 52.840 52.037 -0.490 0.000 0.971 137 A CB -2.303 16.400 19.000 -0.496 0.000 1.124 137 A HN 0.796 nan 8.150 nan 0.000 0.826 138 D N 0.122 120.429 120.400 -0.154 0.000 2.360 138 D HA 0.463 5.119 4.640 0.027 0.000 0.242 138 D C 0.398 176.642 176.300 -0.094 0.000 1.184 138 D CA 0.378 54.305 54.000 -0.123 0.000 0.930 138 D CB 0.479 41.185 40.800 -0.156 0.000 1.161 138 D HN 0.629 nan 8.370 nan 0.000 0.447 139 E N -0.023 120.124 120.200 -0.088 0.000 2.199 139 E HA 0.492 4.858 4.350 0.027 0.000 0.269 139 E C -1.626 174.928 176.600 -0.076 0.000 0.899 139 E CA -0.768 55.596 56.400 -0.060 0.000 0.772 139 E CB 1.391 31.057 29.700 -0.056 0.000 1.155 139 E HN 0.047 nan 8.360 nan 0.000 0.408 140 V N 5.196 125.087 119.914 -0.038 0.000 2.407 140 V HA 0.297 4.434 4.120 0.027 0.000 0.291 140 V C -0.670 175.351 176.094 -0.122 0.000 1.018 140 V CA -0.856 61.381 62.300 -0.104 0.000 0.842 140 V CB 1.261 33.076 31.823 -0.014 0.000 0.996 140 V HN 0.604 nan 8.190 nan 0.000 0.426 141 L N 5.698 126.793 121.223 -0.213 0.000 2.295 141 L HA 0.677 5.033 4.340 0.027 0.000 0.285 141 L C -1.024 175.658 176.870 -0.312 0.000 1.035 141 L CA 0.181 54.938 54.840 -0.139 0.000 0.806 141 L CB 0.926 42.935 42.059 -0.084 0.000 1.214 141 L HN 0.448 nan 8.230 nan 0.000 0.426 142 F N 3.815 123.792 119.950 0.046 0.000 2.385 142 F HA 0.475 5.017 4.527 0.026 0.000 0.360 142 F C 0.386 176.216 175.800 0.049 0.000 1.122 142 F CA -0.338 57.709 58.000 0.080 0.000 1.090 142 F CB 1.149 40.222 39.000 0.123 0.000 1.150 142 F HN 0.503 nan 8.300 nan 0.000 0.472 143 E N 1.772 122.075 120.200 0.172 0.000 2.187 143 E HA 0.588 4.954 4.350 0.027 0.000 0.268 143 E C -0.394 176.285 176.600 0.131 0.000 0.896 143 E CA -0.713 55.749 56.400 0.104 0.000 0.766 143 E CB 1.763 31.490 29.700 0.046 0.000 1.142 143 E HN 0.791 nan 8.360 nan 0.000 0.408 144 G N 3.350 112.208 108.800 0.096 0.000 2.372 144 G HA2 0.503 4.479 3.960 0.027 0.000 0.323 144 G HA3 0.503 4.479 3.960 0.027 0.000 0.323 144 G C -0.963 173.976 174.900 0.065 0.000 1.152 144 G CA -0.500 44.661 45.100 0.101 0.000 0.906 144 G HN 0.492 nan 8.290 nan 0.000 0.460 145 K N 0.463 120.902 120.400 0.065 0.000 2.469 145 K HA 0.689 5.025 4.320 0.027 0.000 0.268 145 K C 0.405 177.031 176.600 0.042 0.000 1.027 145 K CA -0.837 55.476 56.287 0.044 0.000 0.893 145 K CB 1.144 33.665 32.500 0.034 0.000 1.460 145 K HN 0.739 nan 8.250 nan 0.000 0.449 146 G N 0.104 108.922 108.800 0.031 0.000 2.905 146 G HA2 0.121 4.097 3.960 0.027 0.000 0.331 146 G HA3 0.121 4.097 3.960 0.027 0.000 0.331 146 G C 0.334 175.253 174.900 0.031 0.000 0.230 146 G CA 0.424 45.540 45.100 0.027 0.000 1.220 146 G HN 0.784 nan 8.290 nan 0.000 0.296 147 G N 1.486 110.307 108.800 0.035 0.000 4.855 147 G HA2 0.451 4.427 3.960 0.027 0.000 0.275 147 G HA3 0.451 4.427 3.960 0.027 0.000 0.275 147 G C -0.229 174.700 174.900 0.047 0.000 1.282 147 G CA -0.406 44.715 45.100 0.035 0.000 0.930 147 G HN 0.635 nan 8.290 nan 0.000 0.575 148 V N 0.558 120.512 119.914 0.066 0.000 2.546 148 V HA 0.350 4.487 4.120 0.027 0.000 0.284 148 V C 0.269 176.411 176.094 0.080 0.000 1.050 148 V CA -0.488 61.869 62.300 0.096 0.000 0.981 148 V CB 1.724 33.638 31.823 0.150 0.000 0.990 148 V HN 0.535 nan 8.190 nan 0.000 0.474 149 Q N 3.050 122.888 119.800 0.063 0.000 2.290 149 Q HA 0.551 4.908 4.340 0.027 0.000 0.259 149 Q C -1.437 174.539 176.000 -0.041 0.000 0.941 149 Q CA -0.408 55.404 55.803 0.016 0.000 0.912 149 Q CB 1.782 30.520 28.738 0.001 0.000 1.244 149 Q HN 0.619 nan 8.270 nan 0.000 0.441 150 V N 4.430 124.291 119.914 -0.089 0.000 2.326 150 V HA 0.372 4.508 4.120 0.027 0.000 0.281 150 V C -0.054 175.916 176.094 -0.207 0.000 1.015 150 V CA -0.462 61.676 62.300 -0.270 0.000 0.823 150 V CB 1.265 32.976 31.823 -0.187 0.000 1.009 150 V HN 0.936 nan 8.190 nan 0.000 0.436 151 T N 1.399 115.807 114.554 -0.243 0.000 2.924 151 T HA 0.858 5.225 4.350 0.027 0.000 0.291 151 T C -0.264 174.338 174.700 -0.164 0.000 1.045 151 T CA -0.577 61.434 62.100 -0.148 0.000 1.015 151 T CB 2.125 70.933 68.868 -0.099 0.000 1.103 151 T HN 0.741 nan 8.240 nan 0.000 0.496 152 S N 0.357 116.001 115.700 -0.093 0.000 2.549 152 S HA 0.825 5.312 4.470 0.027 0.000 0.280 152 S C -0.500 174.084 174.600 -0.027 0.000 1.109 152 S CA -0.609 57.550 58.200 -0.068 0.000 0.905 152 S CB 1.638 64.812 63.200 -0.043 0.000 1.081 152 S HN 1.425 nan 8.310 nan 0.000 0.477 153 T N -0.721 113.827 114.554 -0.011 0.000 2.896 153 T HA 0.850 5.217 4.350 0.027 0.000 0.297 153 T C -0.681 174.038 174.700 0.032 0.000 1.108 153 T CA -0.694 61.409 62.100 0.006 0.000 1.004 153 T CB 1.606 70.467 68.868 -0.012 0.000 1.159 153 T HN 0.722 nan 8.240 nan 0.000 0.499 154 S N 0.800 116.520 115.700 0.033 0.000 2.546 154 S HA 0.736 5.223 4.470 0.027 0.000 0.274 154 S C -1.539 173.036 174.600 -0.040 0.000 1.121 154 S CA -0.807 57.404 58.200 0.018 0.000 0.887 154 S CB 1.832 65.145 63.200 0.189 0.000 1.094 154 S HN 0.871 nan 8.310 nan 0.000 0.474 155 E N 1.631 121.763 120.200 -0.115 0.000 2.349 155 E HA 0.212 4.579 4.350 0.027 0.000 0.290 155 E C -1.022 175.507 176.600 -0.119 0.000 0.901 155 E CA -0.221 56.127 56.400 -0.086 0.000 0.800 155 E CB 0.659 30.323 29.700 -0.060 0.000 1.303 155 E HN 0.896 nan 8.360 nan 0.000 0.397 156 N N 2.762 121.410 118.700 -0.086 0.000 2.735 156 N HA -0.281 4.476 4.740 0.027 0.000 0.248 156 N C 0.635 176.071 175.510 -0.124 0.000 1.083 156 N CA 0.808 53.811 53.050 -0.078 0.000 0.703 156 N CB -0.773 37.677 38.487 -0.060 0.000 1.005 156 N HN 0.877 nan 8.380 nan 0.000 0.550 157 G N -0.828 107.848 108.800 -0.206 0.000 2.162 157 G HA2 -0.328 3.649 3.960 0.027 0.000 0.260 157 G HA3 -0.328 3.649 3.960 0.027 0.000 0.260 157 G C -0.228 174.349 174.900 -0.539 0.000 0.976 157 G CA 0.570 45.493 45.100 -0.295 0.000 0.655 157 G HN 0.269 nan 8.290 nan 0.000 0.533 158 K N 1.111 121.205 120.400 -0.510 0.000 2.263 158 K HA 0.547 4.884 4.320 0.027 0.000 0.272 158 K C -0.520 175.790 176.600 -0.483 0.000 1.033 158 K CA -0.511 55.547 56.287 -0.382 0.000 0.884 158 K CB 0.916 33.309 32.500 -0.179 0.000 1.107 158 K HN 0.550 nan 8.250 nan 0.000 0.460 159 H N -0.020 119.036 119.070 -0.024 0.000 2.511 159 H HA 0.328 4.900 4.556 0.027 0.000 0.328 159 H C -0.494 174.807 175.328 -0.046 0.000 1.044 159 H CA -0.476 55.555 56.048 -0.029 0.000 1.212 159 H CB 1.392 31.143 29.762 -0.019 0.000 1.428 159 H HN 0.288 nan 8.280 nan 0.000 0.483 160 T N 4.861 119.439 114.554 0.041 0.000 2.771 160 T HA 0.423 4.789 4.350 0.027 0.000 0.281 160 T C 0.192 174.864 174.700 -0.048 0.000 0.982 160 T CA -0.645 61.449 62.100 -0.009 0.000 0.978 160 T CB 0.430 69.284 68.868 -0.023 0.000 0.930 160 T HN 0.423 nan 8.240 nan 0.000 0.447 161 I N 3.540 124.056 120.570 -0.090 0.000 2.355 161 I HA 0.312 4.499 4.170 0.027 0.000 0.288 161 I C 0.080 176.032 176.117 -0.276 0.000 0.999 161 I CA -0.715 60.451 61.300 -0.223 0.000 1.163 161 I CB 1.654 39.471 38.000 -0.304 0.000 1.316 161 I HN 0.510 nan 8.210 nan 0.000 0.454 162 T N 6.036 120.370 114.554 -0.365 0.000 2.794 162 T HA 0.556 4.922 4.350 0.027 0.000 0.280 162 T C -0.559 173.883 174.700 -0.431 0.000 0.987 162 T CA -0.325 61.629 62.100 -0.243 0.000 0.993 162 T CB 0.855 69.653 68.868 -0.117 0.000 0.939 162 T HN 0.129 nan 8.240 nan 0.000 0.449 163 F N 2.113 122.053 119.950 -0.017 0.000 2.402 163 F HA 0.688 5.232 4.527 0.028 0.000 0.355 163 F C 0.508 176.307 175.800 -0.001 0.000 1.123 163 F CA -0.773 57.224 58.000 -0.004 0.000 1.021 163 F CB 1.139 40.136 39.000 -0.004 0.000 1.160 163 F HN 0.710 nan 8.300 nan 0.000 0.451 164 A N 2.520 125.414 122.820 0.123 0.000 2.387 164 A HA 0.954 5.290 4.320 0.027 0.000 0.298 164 A C -0.777 176.852 177.584 0.075 0.000 1.165 164 A CA -0.851 51.233 52.037 0.078 0.000 0.814 164 A CB 0.908 19.928 19.000 0.033 0.000 1.357 164 A HN 0.616 nan 8.150 nan 0.000 0.443 165 L N 0.000 121.254 121.223 0.052 0.000 2.949 165 L HA 0.000 4.356 4.340 0.027 0.000 0.249 165 L CA 0.000 54.866 54.840 0.043 0.000 0.813 165 L CB 0.000 42.082 42.059 0.038 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502