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 3ls0_1_A DATA FIRST_RESID 32 DATA SEQUENCE TYSPEKIAQL QVYVNPIAVA RDGMEKRLQG LIADQNWVDT QTYIHGPLGQ DATA SEQUENCE LRRDMLGLAS SLLPKDQDKA KTLAKEVFGH LERLDAAAKD RNGSQAKIQY DATA SEQUENCE QEALADFDSF LNLLP 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.536 174.700 -0.274 0.000 1.109 32 T CA 0.000 62.002 62.100 -0.163 0.000 1.349 32 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 33 Y N 2.674 122.973 120.300 -0.002 0.000 2.504 33 Y HA 0.507 5.055 4.550 -0.004 0.000 0.351 33 Y C 1.647 177.549 175.900 0.004 0.000 0.988 33 Y CA -0.104 57.997 58.100 0.002 0.000 1.239 33 Y CB 0.621 39.080 38.460 -0.000 0.000 1.128 33 Y HN 0.910 nan 8.280 nan 0.000 0.525 34 S N 3.553 119.314 115.700 0.101 0.000 2.589 34 S HA 0.174 4.642 4.470 -0.003 0.000 0.265 34 S C -1.841 172.812 174.600 0.089 0.000 1.342 34 S CA -1.080 57.164 58.200 0.072 0.000 1.005 34 S CB 1.258 64.482 63.200 0.040 0.000 0.909 34 S HN 0.388 nan 8.310 nan 0.000 0.555 35 P HA -0.020 nan 4.420 nan 0.000 0.217 35 P C 1.039 178.371 177.300 0.053 0.000 1.150 35 P CA 1.128 64.259 63.100 0.052 0.000 0.832 35 P CB -0.012 31.709 31.700 0.036 0.000 0.787 36 E N -0.390 119.839 120.200 0.049 0.000 2.106 36 E HA -0.191 4.157 4.350 -0.003 0.000 0.192 36 E C 1.943 178.582 176.600 0.066 0.000 0.984 36 E CA 1.125 57.553 56.400 0.047 0.000 0.806 36 E CB -0.470 29.252 29.700 0.037 0.000 0.750 36 E HN 0.080 nan 8.360 nan 0.000 0.458 37 K N 0.669 121.121 120.400 0.088 0.000 2.025 37 K HA -0.087 4.231 4.320 -0.003 0.000 0.207 37 K C 1.746 178.432 176.600 0.143 0.000 1.049 37 K CA 1.032 57.398 56.287 0.130 0.000 0.933 37 K CB -0.299 32.304 32.500 0.172 0.000 0.714 37 K HN 0.007 nan 8.250 nan 0.000 0.438 38 I N 1.336 121.983 120.570 0.129 0.000 2.248 38 I HA -0.248 3.920 4.170 -0.003 0.000 0.248 38 I C 2.263 178.416 176.117 0.059 0.000 1.107 38 I CA 1.678 63.022 61.300 0.073 0.000 1.373 38 I CB -1.630 36.397 38.000 0.044 0.000 1.055 38 I HN 0.273 nan 8.210 nan 0.000 0.418 39 A N 0.176 123.030 122.820 0.056 0.000 1.933 39 A HA -0.231 4.088 4.320 -0.003 0.000 0.218 39 A C 2.262 179.876 177.584 0.050 0.000 1.175 39 A CA 1.389 53.451 52.037 0.043 0.000 0.628 39 A CB -0.552 18.468 19.000 0.033 0.000 0.814 39 A HN 0.527 nan 8.150 nan 0.000 0.444 40 Q N -0.325 119.519 119.800 0.073 0.000 2.046 40 Q HA -0.078 4.260 4.340 -0.003 0.000 0.200 40 Q C 2.057 178.149 176.000 0.153 0.000 0.975 40 Q CA 1.431 57.288 55.803 0.090 0.000 0.836 40 Q CB -0.369 28.439 28.738 0.117 0.000 0.896 40 Q HN 0.684 nan 8.270 nan 0.000 0.428 41 L N 0.425 121.753 121.223 0.175 0.000 2.079 41 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 41 L C 2.523 179.517 176.870 0.208 0.000 1.081 41 L CA 1.027 56.005 54.840 0.230 0.000 0.752 41 L CB -0.411 41.709 42.059 0.103 0.000 0.896 41 L HN 0.254 nan 8.230 nan 0.000 0.433 42 Q N 0.158 120.023 119.800 0.107 0.000 2.226 42 Q HA -0.144 4.194 4.340 -0.003 0.000 0.204 42 Q C 2.069 178.098 176.000 0.049 0.000 0.975 42 Q CA 1.318 57.166 55.803 0.074 0.000 0.866 42 Q CB -0.224 28.538 28.738 0.040 0.000 0.915 42 Q HN 0.324 nan 8.270 nan 0.000 0.440 43 V N -0.078 119.827 119.914 -0.015 0.000 2.490 43 V HA -0.251 3.868 4.120 -0.003 0.000 0.250 43 V C 1.378 177.371 176.094 -0.168 0.000 1.061 43 V CA 1.779 63.995 62.300 -0.141 0.000 1.064 43 V CB -0.600 31.052 31.823 -0.285 0.000 0.670 43 V HN 0.415 nan 8.190 nan 0.000 0.461 44 Y N -0.996 119.339 120.300 0.060 0.000 2.347 44 Y HA 0.006 4.552 4.550 -0.006 0.000 0.294 44 Y C 2.354 178.314 175.900 0.100 0.000 1.117 44 Y CA 0.741 58.889 58.100 0.079 0.000 1.184 44 Y CB -0.549 37.969 38.460 0.097 0.000 1.047 44 Y HN 0.000 nan 8.280 nan 0.000 0.546 45 V N 0.621 120.698 119.914 0.273 0.000 2.343 45 V HA -0.313 3.805 4.120 -0.003 0.000 0.247 45 V C 1.944 178.132 176.094 0.156 0.000 1.051 45 V CA 1.873 64.297 62.300 0.207 0.000 1.036 45 V CB -0.612 31.298 31.823 0.145 0.000 0.654 45 V HN 0.457 nan 8.190 nan 0.000 0.451 46 N N 0.579 119.343 118.700 0.107 0.000 2.021 46 N HA -0.139 4.599 4.740 -0.003 0.000 0.198 46 N C -0.307 175.256 175.510 0.088 0.000 1.041 46 N CA 2.312 55.407 53.050 0.074 0.000 0.862 46 N CB -1.772 36.739 38.487 0.040 0.000 1.048 46 N HN 0.423 nan 8.380 nan 0.000 0.427 47 P HA 0.039 nan 4.420 nan 0.000 0.222 47 P C 1.646 179.032 177.300 0.144 0.000 1.153 47 P CA 0.779 63.937 63.100 0.097 0.000 0.798 47 P CB 0.103 31.850 31.700 0.078 0.000 0.796 48 I N 0.171 120.857 120.570 0.194 0.000 2.315 48 I HA -0.180 3.989 4.170 -0.003 0.000 0.248 48 I C 2.536 178.829 176.117 0.293 0.000 1.117 48 I CA 1.285 62.758 61.300 0.288 0.000 1.404 48 I CB -0.629 37.570 38.000 0.332 0.000 1.071 48 I HN -0.087 nan 8.210 nan 0.000 0.419 49 A N 0.267 123.197 122.820 0.184 0.000 1.930 49 A HA -0.109 4.210 4.320 -0.003 0.000 0.217 49 A C 2.410 180.027 177.584 0.056 0.000 1.175 49 A CA 1.311 53.403 52.037 0.092 0.000 0.627 49 A CB -0.796 18.248 19.000 0.073 0.000 0.815 49 A HN 0.216 nan 8.150 nan 0.000 0.443 50 V N -0.052 119.911 119.914 0.082 0.000 2.343 50 V HA -0.240 3.879 4.120 -0.003 0.000 0.247 50 V C 3.064 179.217 176.094 0.098 0.000 1.051 50 V CA 1.846 64.189 62.300 0.072 0.000 1.036 50 V CB -1.195 30.669 31.823 0.069 0.000 0.654 50 V HN 0.609 nan 8.190 nan 0.000 0.451 51 A N 0.539 123.447 122.820 0.146 0.000 1.883 51 A HA -0.307 4.011 4.320 -0.003 0.000 0.217 51 A C 2.295 179.986 177.584 0.178 0.000 1.186 51 A CA 2.412 54.581 52.037 0.219 0.000 0.624 51 A CB -0.594 18.588 19.000 0.305 0.000 0.822 51 A HN 0.485 nan 8.150 nan 0.000 0.444 52 R N 0.380 120.859 120.500 -0.035 0.000 2.083 52 R HA -0.191 4.147 4.340 -0.003 0.000 0.237 52 R C 1.762 177.966 176.300 -0.159 0.000 1.137 52 R CA 2.316 58.161 56.100 -0.425 0.000 0.951 52 R CB -0.947 28.858 30.300 -0.825 0.000 0.851 52 R HN 0.548 nan 8.270 nan 0.000 0.434 53 D N -1.354 119.010 120.400 -0.060 0.000 2.097 53 D HA -0.069 4.569 4.640 -0.003 0.000 0.195 53 D C 1.780 178.107 176.300 0.045 0.000 0.989 53 D CA 1.833 55.827 54.000 -0.010 0.000 0.827 53 D CB -0.622 40.183 40.800 0.009 0.000 0.966 53 D HN 0.403 nan 8.370 nan 0.000 0.456 54 G N -0.225 108.646 108.800 0.117 0.000 2.422 54 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.218 54 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.218 54 G C 1.670 176.664 174.900 0.158 0.000 1.140 54 G CA 0.586 45.812 45.100 0.209 0.000 0.775 54 G HN 0.249 nan 8.290 nan 0.000 0.545 55 M N -0.102 119.608 119.600 0.183 0.000 2.080 55 M HA -0.063 4.415 4.480 -0.003 0.000 0.260 55 M C 2.442 178.837 176.300 0.159 0.000 1.068 55 M CA 1.702 57.103 55.300 0.169 0.000 1.109 55 M CB -0.226 32.498 32.600 0.206 0.000 1.342 55 M HN 0.343 nan 8.290 nan 0.000 0.405 56 E N 0.223 120.491 120.200 0.113 0.000 2.112 56 E HA -0.131 4.217 4.350 -0.003 0.000 0.190 56 E C 1.825 178.446 176.600 0.035 0.000 0.979 56 E CA 0.867 57.343 56.400 0.126 0.000 0.814 56 E CB 0.272 30.012 29.700 0.066 0.000 0.762 56 E HN 0.384 nan 8.360 nan 0.000 0.460 57 K N -0.405 119.999 120.400 0.008 0.000 2.186 57 K HA 0.040 4.359 4.320 -0.003 0.000 0.202 57 K C 2.122 178.690 176.600 -0.053 0.000 1.052 57 K CA 0.486 56.766 56.287 -0.013 0.000 0.965 57 K CB 0.342 32.849 32.500 0.011 0.000 0.746 57 K HN -0.044 nan 8.250 nan 0.000 0.457 58 R N -0.355 120.080 120.500 -0.108 0.000 2.197 58 R HA 0.106 4.444 4.340 -0.003 0.000 0.188 58 R C 2.094 178.169 176.300 -0.375 0.000 1.015 58 R CA 0.176 56.156 56.100 -0.199 0.000 1.132 58 R CB -0.509 29.710 30.300 -0.136 0.000 1.134 58 R HN 0.047 nan 8.270 nan 0.000 0.560 59 L N 2.250 123.130 121.223 -0.572 0.000 2.093 59 L HA -0.070 4.269 4.340 -0.003 0.000 0.208 59 L C 2.382 179.033 176.870 -0.365 0.000 1.085 59 L CA 1.824 56.332 54.840 -0.553 0.000 0.755 59 L CB -0.523 41.264 42.059 -0.453 0.000 0.904 59 L HN 0.188 nan 8.230 nan 0.000 0.435 60 Q N -0.759 118.817 119.800 -0.373 0.000 2.096 60 Q HA -0.179 4.160 4.340 -0.003 0.000 0.204 60 Q C 1.996 177.778 176.000 -0.364 0.000 0.982 60 Q CA 1.847 57.293 55.803 -0.594 0.000 0.850 60 Q CB -0.454 28.049 28.738 -0.391 0.000 0.901 60 Q HN 0.621 nan 8.270 nan 0.000 0.422 61 G N 0.428 109.080 108.800 -0.248 0.000 2.421 61 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.217 61 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.217 61 G C 1.356 176.140 174.900 -0.194 0.000 1.143 61 G CA 0.381 45.369 45.100 -0.186 0.000 0.784 61 G HN 0.288 nan 8.290 nan 0.000 0.541 62 L N 0.089 121.189 121.223 -0.206 0.000 2.083 62 L HA -0.000 4.338 4.340 -0.003 0.000 0.209 62 L C 2.781 179.512 176.870 -0.231 0.000 1.083 62 L CA 0.705 55.431 54.840 -0.190 0.000 0.752 62 L CB -0.312 41.663 42.059 -0.140 0.000 0.899 62 L HN 0.192 nan 8.230 nan 0.000 0.433 63 I N -0.171 120.286 120.570 -0.189 0.000 2.252 63 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 63 I C 2.799 178.810 176.117 -0.177 0.000 1.102 63 I CA 1.080 62.313 61.300 -0.111 0.000 1.385 63 I CB -0.489 37.489 38.000 -0.037 0.000 1.064 63 I HN 0.176 nan 8.210 nan 0.000 0.414 64 A N 0.401 123.111 122.820 -0.183 0.000 1.978 64 A HA -0.233 4.086 4.320 -0.003 0.000 0.220 64 A C 1.770 179.246 177.584 -0.180 0.000 1.170 64 A CA 1.990 53.940 52.037 -0.146 0.000 0.636 64 A CB -0.534 18.383 19.000 -0.138 0.000 0.810 64 A HN 0.348 nan 8.150 nan 0.000 0.448 65 D N -0.723 119.534 120.400 -0.238 0.000 2.363 65 D HA 0.057 4.695 4.640 -0.003 0.000 0.226 65 D C 0.247 176.302 176.300 -0.408 0.000 1.020 65 D CA 0.511 54.356 54.000 -0.259 0.000 0.892 65 D CB -0.225 40.439 40.800 -0.226 0.000 0.900 65 D HN 0.584 nan 8.370 nan 0.000 0.531 66 Q N -0.439 118.969 119.800 -0.654 0.000 2.481 66 Q HA -0.215 4.123 4.340 -0.003 0.000 0.272 66 Q C -0.271 174.869 176.000 -1.433 0.000 1.157 66 Q CA 0.277 55.327 55.803 -1.254 0.000 0.935 66 Q CB -1.829 26.572 28.738 -0.562 0.000 1.338 66 Q HN 0.103 nan 8.270 nan 0.000 0.494 67 N N -0.114 118.009 118.700 -0.962 0.000 2.767 67 N HA 0.118 4.856 4.740 -0.003 0.000 0.238 67 N C -0.088 175.209 175.510 -0.355 0.000 1.083 67 N CA -0.208 52.519 53.050 -0.538 0.000 0.964 67 N CB 0.006 38.328 38.487 -0.274 0.000 1.252 67 N HN 0.321 nan 8.380 nan 0.000 0.512 68 W N 1.891 123.199 121.300 0.013 0.000 2.518 68 W HA -0.020 4.638 4.660 -0.003 0.000 0.273 68 W C 1.883 178.423 176.519 0.036 0.000 1.247 68 W CA -0.245 57.115 57.345 0.025 0.000 1.288 68 W CB 0.154 29.627 29.460 0.021 0.000 1.107 68 W HN 0.222 nan 8.180 nan 0.000 0.586 69 V N 0.786 120.817 119.914 0.195 0.000 2.307 69 V HA -0.279 3.839 4.120 -0.003 0.000 0.245 69 V C 1.704 177.869 176.094 0.119 0.000 1.045 69 V CA 2.062 64.440 62.300 0.131 0.000 1.024 69 V CB -0.667 31.202 31.823 0.076 0.000 0.651 69 V HN 0.080 nan 8.190 nan 0.000 0.449 70 D N -0.703 119.748 120.400 0.086 0.000 2.277 70 D HA -0.069 4.569 4.640 -0.003 0.000 0.208 70 D C 2.223 178.621 176.300 0.164 0.000 0.962 70 D CA 1.136 55.198 54.000 0.103 0.000 0.865 70 D CB -0.123 40.712 40.800 0.059 0.000 0.939 70 D HN 0.367 nan 8.370 nan 0.000 0.510 71 T N 1.132 115.786 114.554 0.166 0.000 2.684 71 T HA -0.178 4.170 4.350 -0.003 0.000 0.267 71 T C 1.980 176.845 174.700 0.276 0.000 1.036 71 T CA 1.181 63.417 62.100 0.226 0.000 1.148 71 T CB -0.121 68.929 68.868 0.303 0.000 0.863 71 T HN 0.236 nan 8.240 nan 0.000 0.436 72 Q N 0.132 120.085 119.800 0.255 0.000 2.084 72 Q HA -0.082 4.256 4.340 -0.003 0.000 0.202 72 Q C 2.626 178.803 176.000 0.295 0.000 0.978 72 Q CA 1.507 57.471 55.803 0.269 0.000 0.844 72 Q CB -0.298 28.552 28.738 0.185 0.000 0.898 72 Q HN 0.431 nan 8.270 nan 0.000 0.426 73 T N 0.006 114.685 114.554 0.209 0.000 2.867 73 T HA -0.178 4.171 4.350 -0.003 0.000 0.268 73 T C 1.364 176.168 174.700 0.174 0.000 1.057 73 T CA 0.995 63.195 62.100 0.167 0.000 1.136 73 T CB -0.360 68.575 68.868 0.112 0.000 0.874 73 T HN 0.337 nan 8.240 nan 0.000 0.466 74 Y N 1.393 121.764 120.300 0.117 0.000 2.181 74 Y HA -0.088 4.461 4.550 -0.001 0.000 0.288 74 Y C 2.017 177.974 175.900 0.095 0.000 1.146 74 Y CA 1.043 59.202 58.100 0.098 0.000 1.164 74 Y CB -0.335 38.180 38.460 0.093 0.000 0.982 74 Y HN 0.166 nan 8.280 nan 0.000 0.515 75 I N -0.977 119.737 120.570 0.241 0.000 2.286 75 I HA -0.340 3.828 4.170 -0.003 0.000 0.248 75 I C 2.040 178.089 176.117 -0.115 0.000 1.115 75 I CA 1.419 62.773 61.300 0.090 0.000 1.392 75 I CB -0.419 37.628 38.000 0.079 0.000 1.065 75 I HN 0.349 nan 8.210 nan 0.000 0.418 76 H N -0.426 118.651 119.070 0.012 0.000 2.525 76 H HA 0.114 4.667 4.556 -0.005 0.000 0.275 76 H C 1.988 177.283 175.328 -0.055 0.000 0.984 76 H CA 1.070 57.106 56.048 -0.019 0.000 1.264 76 H CB 0.371 30.132 29.762 -0.002 0.000 1.432 76 H HN 0.357 nan 8.280 nan 0.000 0.549 77 G N 1.438 110.239 108.800 0.002 0.000 2.680 77 G HA2 -0.036 3.923 3.960 -0.003 0.000 0.224 77 G HA3 -0.036 3.923 3.960 -0.003 0.000 0.224 77 G C -0.882 173.925 174.900 -0.154 0.000 1.454 77 G CA -0.110 44.952 45.100 -0.064 0.000 0.900 77 G HN 0.161 nan 8.290 nan 0.000 0.570 78 P HA -0.003 nan 4.420 nan 0.000 0.217 78 P C 1.360 178.498 177.300 -0.269 0.000 1.148 78 P CA 0.988 63.846 63.100 -0.403 0.000 0.828 78 P CB -0.009 31.087 31.700 -1.007 0.000 0.783 79 L N -2.383 118.701 121.223 -0.232 0.000 2.700 79 L HA 0.297 4.636 4.340 -0.003 0.000 0.234 79 L C 2.065 178.880 176.870 -0.092 0.000 1.156 79 L CA 0.101 54.899 54.840 -0.070 0.000 0.946 79 L CB -0.502 41.580 42.059 0.039 0.000 1.216 79 L HN -0.011 nan 8.230 nan 0.000 0.493 80 G N -0.596 108.140 108.800 -0.106 0.000 2.511 80 G HA2 -0.144 3.815 3.960 -0.003 0.000 0.217 80 G HA3 -0.144 3.815 3.960 -0.003 0.000 0.217 80 G C 1.358 176.193 174.900 -0.108 0.000 1.133 80 G CA 0.173 45.206 45.100 -0.113 0.000 0.792 80 G HN 0.218 nan 8.290 nan 0.000 0.539 81 Q N -0.147 119.606 119.800 -0.078 0.000 2.360 81 Q HA 0.313 4.651 4.340 -0.003 0.000 0.202 81 Q C 2.290 178.244 176.000 -0.075 0.000 0.915 81 Q CA -0.213 55.550 55.803 -0.067 0.000 0.943 81 Q CB 0.339 29.062 28.738 -0.024 0.000 1.064 81 Q HN 0.445 nan 8.270 nan 0.000 0.511 82 L N 0.116 121.280 121.223 -0.098 0.000 2.042 82 L HA -0.212 4.127 4.340 -0.003 0.000 0.210 82 L C 2.596 179.364 176.870 -0.170 0.000 1.076 82 L CA 1.337 56.123 54.840 -0.090 0.000 0.749 82 L CB -0.170 41.844 42.059 -0.075 0.000 0.893 82 L HN 0.221 nan 8.230 nan 0.000 0.432 83 R N 0.082 120.313 120.500 -0.448 0.000 2.080 83 R HA -0.248 4.091 4.340 -0.003 0.000 0.236 83 R C 2.469 178.598 176.300 -0.286 0.000 1.137 83 R CA 1.949 57.558 56.100 -0.819 0.000 0.943 83 R CB -0.232 29.476 30.300 -0.986 0.000 0.846 83 R HN 0.191 nan 8.270 nan 0.000 0.431 84 R N 0.133 120.527 120.500 -0.177 0.000 2.083 84 R HA -0.163 4.176 4.340 -0.003 0.000 0.237 84 R C 1.454 177.776 176.300 0.036 0.000 1.137 84 R CA 2.284 58.355 56.100 -0.049 0.000 0.951 84 R CB -0.168 30.120 30.300 -0.019 0.000 0.851 84 R HN 0.319 nan 8.270 nan 0.000 0.434 85 D N -0.088 120.348 120.400 0.060 0.000 2.123 85 D HA -0.126 4.513 4.640 -0.003 0.000 0.200 85 D C 1.960 178.317 176.300 0.095 0.000 0.976 85 D CA 1.365 55.474 54.000 0.181 0.000 0.831 85 D CB -0.127 40.788 40.800 0.191 0.000 0.974 85 D HN 0.331 nan 8.370 nan 0.000 0.469 86 M N 0.028 119.650 119.600 0.037 0.000 2.229 86 M HA -0.030 4.449 4.480 -0.003 0.000 0.264 86 M C 2.146 178.485 176.300 0.065 0.000 1.063 86 M CA 0.773 56.061 55.300 -0.020 0.000 1.114 86 M CB 0.027 32.452 32.600 -0.291 0.000 1.387 86 M HN -0.023 nan 8.290 nan 0.000 0.420 87 L N -0.837 120.438 121.223 0.086 0.000 2.109 87 L HA -0.045 4.293 4.340 -0.003 0.000 0.207 87 L C 2.636 179.472 176.870 -0.057 0.000 1.086 87 L CA 1.072 55.951 54.840 0.065 0.000 0.760 87 L CB -1.040 41.073 42.059 0.089 0.000 0.910 87 L HN 0.372 nan 8.230 nan 0.000 0.437 88 G N 0.203 108.914 108.800 -0.148 0.000 2.418 88 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.217 88 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.217 88 G C 1.551 175.944 174.900 -0.845 0.000 1.158 88 G CA 0.594 45.459 45.100 -0.392 0.000 0.771 88 G HN 0.186 nan 8.290 nan 0.000 0.545 89 L N 1.514 122.258 121.223 -0.799 0.000 1.994 89 L HA 0.146 4.484 4.340 -0.003 0.000 0.208 89 L C 3.064 179.831 176.870 -0.173 0.000 1.071 89 L CA 2.321 56.858 54.840 -0.505 0.000 0.745 89 L CB -0.950 41.081 42.059 -0.046 0.000 0.892 89 L HN 0.227 nan 8.230 nan 0.000 0.431 90 A N -1.456 121.359 122.820 -0.008 0.000 1.940 90 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 90 A C 2.328 179.903 177.584 -0.014 0.000 1.176 90 A CA 2.004 54.059 52.037 0.030 0.000 0.631 90 A CB -1.005 18.071 19.000 0.127 0.000 0.814 90 A HN 0.546 nan 8.150 nan 0.000 0.446 91 S N -0.087 115.587 115.700 -0.045 0.000 2.507 91 S HA -0.019 4.449 4.470 -0.003 0.000 0.235 91 S C 1.698 176.287 174.600 -0.018 0.000 0.988 91 S CA 1.063 59.247 58.200 -0.027 0.000 0.944 91 S CB -0.104 63.080 63.200 -0.028 0.000 0.762 91 S HN 0.585 nan 8.310 nan 0.000 0.526 92 S N 0.679 116.356 115.700 -0.039 0.000 2.535 92 S HA 0.326 4.794 4.470 -0.003 0.000 0.214 92 S C 0.543 175.196 174.600 0.087 0.000 0.980 92 S CA -0.165 58.051 58.200 0.025 0.000 0.907 92 S CB 0.142 63.357 63.200 0.025 0.000 0.790 92 S HN 0.347 nan 8.310 nan 0.000 0.510 93 L N 1.683 122.955 121.223 0.081 0.000 2.466 93 L HA 0.317 4.656 4.340 -0.003 0.000 0.257 93 L C 0.420 177.368 176.870 0.130 0.000 1.189 93 L CA -0.571 54.379 54.840 0.182 0.000 0.813 93 L CB 0.247 42.373 42.059 0.111 0.000 1.118 93 L HN 0.124 nan 8.230 nan 0.000 0.471 94 L N 1.936 123.242 121.223 0.138 0.000 2.499 94 L HA -0.042 4.297 4.340 -0.003 0.000 0.281 94 L C -1.302 175.560 176.870 -0.013 0.000 1.234 94 L CA -0.996 53.795 54.840 -0.082 0.000 0.839 94 L CB 0.120 42.001 42.059 -0.297 0.000 1.104 94 L HN 0.444 nan 8.230 nan 0.000 0.500 95 P HA -0.177 nan 4.420 nan 0.000 0.219 95 P C 1.080 178.378 177.300 -0.003 0.000 1.146 95 P CA 1.143 64.235 63.100 -0.014 0.000 0.808 95 P CB 0.033 31.720 31.700 -0.021 0.000 0.779 96 K N -0.679 119.718 120.400 -0.005 0.000 2.365 96 K HA -0.083 4.236 4.320 -0.003 0.000 0.199 96 K C 0.516 177.125 176.600 0.014 0.000 1.045 96 K CA 1.371 57.660 56.287 0.003 0.000 0.962 96 K CB -0.327 32.173 32.500 -0.001 0.000 0.759 96 K HN 0.136 nan 8.250 nan 0.000 0.469 97 D N 0.708 121.126 120.400 0.030 0.000 2.449 97 D HA -0.009 4.629 4.640 -0.003 0.000 0.210 97 D C 1.607 177.910 176.300 0.004 0.000 1.094 97 D CA 0.029 54.042 54.000 0.022 0.000 0.846 97 D CB 0.328 41.161 40.800 0.055 0.000 1.003 97 D HN 0.282 nan 8.370 nan 0.000 0.504 98 Q N 0.950 120.759 119.800 0.014 0.000 2.050 98 Q HA -0.180 4.159 4.340 -0.003 0.000 0.202 98 Q C 1.470 177.475 176.000 0.008 0.000 0.980 98 Q CA 1.490 57.299 55.803 0.011 0.000 0.840 98 Q CB 0.034 28.780 28.738 0.013 0.000 0.898 98 Q HN 0.174 nan 8.270 nan 0.000 0.424 99 D N 0.175 120.578 120.400 0.005 0.000 2.092 99 D HA -0.204 4.435 4.640 -0.003 0.000 0.193 99 D C 1.831 178.132 176.300 0.001 0.000 0.994 99 D CA 1.241 55.243 54.000 0.003 0.000 0.828 99 D CB 0.098 40.898 40.800 0.000 0.000 0.963 99 D HN -0.106 nan 8.370 nan 0.000 0.450 100 K N 0.528 120.925 120.400 -0.005 0.000 2.057 100 K HA 0.015 4.333 4.320 -0.003 0.000 0.207 100 K C 1.773 178.375 176.600 0.003 0.000 1.049 100 K CA 1.529 57.812 56.287 -0.008 0.000 0.931 100 K CB -0.886 31.603 32.500 -0.019 0.000 0.714 100 K HN 0.153 nan 8.250 nan 0.000 0.440 101 A N 0.920 123.734 122.820 -0.010 0.000 1.902 101 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 101 A C 2.024 179.697 177.584 0.148 0.000 1.181 101 A CA 1.857 53.913 52.037 0.032 0.000 0.623 101 A CB -0.421 18.528 19.000 -0.085 0.000 0.818 101 A HN 0.399 nan 8.150 nan 0.000 0.443 102 K N -0.809 119.632 120.400 0.069 0.000 2.057 102 K HA -0.105 4.213 4.320 -0.003 0.000 0.207 102 K C 2.116 178.696 176.600 -0.034 0.000 1.049 102 K CA 1.793 58.100 56.287 0.032 0.000 0.931 102 K CB -0.503 32.011 32.500 0.023 0.000 0.714 102 K HN 0.449 nan 8.250 nan 0.000 0.440 103 T N 1.931 116.472 114.554 -0.021 0.000 2.684 103 T HA -0.134 4.214 4.350 -0.003 0.000 0.267 103 T C 1.855 176.504 174.700 -0.084 0.000 1.036 103 T CA 1.201 63.272 62.100 -0.048 0.000 1.148 103 T CB -0.214 68.639 68.868 -0.024 0.000 0.863 103 T HN 0.106 nan 8.240 nan 0.000 0.436 104 L N 0.528 121.732 121.223 -0.031 0.000 2.093 104 L HA -0.054 4.284 4.340 -0.003 0.000 0.208 104 L C 3.000 179.734 176.870 -0.227 0.000 1.085 104 L CA 1.071 55.891 54.840 -0.034 0.000 0.755 104 L CB -0.612 41.520 42.059 0.123 0.000 0.904 104 L HN 0.242 nan 8.230 nan 0.000 0.435 105 A N 0.091 122.718 122.820 -0.322 0.000 1.908 105 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 105 A C 2.311 179.021 177.584 -1.457 0.000 1.181 105 A CA 1.751 53.234 52.037 -0.924 0.000 0.627 105 A CB -0.367 18.205 19.000 -0.714 0.000 0.818 105 A HN 0.316 nan 8.150 nan 0.000 0.445 106 K N -0.590 119.319 120.400 -0.818 0.000 2.147 106 K HA -0.115 4.203 4.320 -0.003 0.000 0.205 106 K C 1.882 178.234 176.600 -0.415 0.000 1.049 106 K CA 1.207 57.167 56.287 -0.546 0.000 0.936 106 K CB -0.078 32.309 32.500 -0.188 0.000 0.722 106 K HN 0.431 nan 8.250 nan 0.000 0.446 107 E N 0.581 120.573 120.200 -0.346 0.000 2.072 107 E HA -0.129 4.219 4.350 -0.003 0.000 0.191 107 E C 2.200 178.675 176.600 -0.208 0.000 0.985 107 E CA 0.847 57.109 56.400 -0.230 0.000 0.801 107 E CB -0.315 29.331 29.700 -0.090 0.000 0.750 107 E HN 0.041 nan 8.360 nan 0.000 0.452 108 V N 1.424 121.148 119.914 -0.315 0.000 2.287 108 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 108 V C 2.213 178.247 176.094 -0.100 0.000 1.053 108 V CA 1.733 63.894 62.300 -0.232 0.000 1.027 108 V CB -0.662 30.877 31.823 -0.472 0.000 0.646 108 V HN 0.093 nan 8.190 nan 0.000 0.447 109 F N 1.465 121.320 119.950 -0.158 0.000 2.171 109 F HA -0.011 4.517 4.527 0.003 0.000 0.300 109 F C 2.432 178.164 175.800 -0.113 0.000 1.090 109 F CA 1.026 58.944 58.000 -0.137 0.000 1.293 109 F CB -1.784 37.134 39.000 -0.137 0.000 1.013 109 F HN 0.201 nan 8.300 nan 0.000 0.486 110 G N -0.885 107.909 108.800 -0.009 0.000 2.408 110 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.217 110 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.217 110 G C 1.564 176.388 174.900 -0.128 0.000 1.150 110 G CA 0.685 45.721 45.100 -0.106 0.000 0.776 110 G HN 0.359 nan 8.290 nan 0.000 0.542 111 H N 0.309 119.387 119.070 0.012 0.000 2.428 111 H HA 0.108 4.663 4.556 -0.001 0.000 0.296 111 H C 2.690 178.045 175.328 0.046 0.000 1.062 111 H CA 0.718 56.778 56.048 0.021 0.000 1.350 111 H CB -0.128 29.637 29.762 0.005 0.000 1.403 111 H HN 0.274 nan 8.280 nan 0.000 0.533 112 L N 0.542 121.859 121.223 0.156 0.000 2.093 112 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 112 L C 2.392 179.314 176.870 0.087 0.000 1.085 112 L CA 1.046 55.963 54.840 0.128 0.000 0.755 112 L CB -0.295 41.831 42.059 0.111 0.000 0.904 112 L HN 0.226 nan 8.230 nan 0.000 0.435 113 E N 0.114 120.352 120.200 0.062 0.000 2.085 113 E HA -0.229 4.119 4.350 -0.003 0.000 0.194 113 E C 2.343 178.973 176.600 0.050 0.000 0.994 113 E CA 1.192 57.616 56.400 0.041 0.000 0.801 113 E CB -0.044 29.670 29.700 0.024 0.000 0.743 113 E HN 0.419 nan 8.360 nan 0.000 0.453 114 R N 0.142 120.677 120.500 0.057 0.000 2.115 114 R HA -0.080 4.258 4.340 -0.003 0.000 0.226 114 R C 2.380 178.719 176.300 0.065 0.000 1.100 114 R CA 0.525 56.659 56.100 0.056 0.000 0.980 114 R CB -0.233 30.111 30.300 0.074 0.000 0.875 114 R HN 0.112 nan 8.270 nan 0.000 0.445 115 L N 1.507 122.789 121.223 0.099 0.000 2.046 115 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 115 L C 1.640 178.565 176.870 0.090 0.000 1.077 115 L CA 1.974 56.878 54.840 0.107 0.000 0.747 115 L CB -0.667 41.489 42.059 0.162 0.000 0.896 115 L HN 0.028 nan 8.230 nan 0.000 0.432 116 D N -0.510 119.951 120.400 0.102 0.000 2.123 116 D HA -0.169 4.470 4.640 -0.003 0.000 0.196 116 D C 2.111 178.453 176.300 0.070 0.000 0.992 116 D CA 1.445 55.517 54.000 0.120 0.000 0.833 116 D CB 0.021 40.908 40.800 0.144 0.000 0.954 116 D HN 0.461 nan 8.370 nan 0.000 0.455 117 A N 0.563 123.407 122.820 0.041 0.000 1.877 117 A HA 0.023 4.341 4.320 -0.003 0.000 0.216 117 A C 2.400 179.954 177.584 -0.050 0.000 1.186 117 A CA 2.342 54.382 52.037 0.004 0.000 0.620 117 A CB -1.082 17.921 19.000 0.005 0.000 0.822 117 A HN 0.292 nan 8.150 nan 0.000 0.443 118 A N -0.107 122.674 122.820 -0.065 0.000 1.908 118 A HA 0.078 4.396 4.320 -0.003 0.000 0.218 118 A C 2.498 179.884 177.584 -0.329 0.000 1.181 118 A CA 2.364 54.301 52.037 -0.167 0.000 0.627 118 A CB -1.010 17.911 19.000 -0.132 0.000 0.818 118 A HN 1.089 nan 8.150 nan 0.000 0.445 119 A N -0.394 122.293 122.820 -0.222 0.000 1.898 119 A HA -0.120 4.199 4.320 -0.003 0.000 0.216 119 A C 2.085 179.560 177.584 -0.181 0.000 1.181 119 A CA 1.675 53.568 52.037 -0.239 0.000 0.620 119 A CB -0.413 18.685 19.000 0.164 0.000 0.819 119 A HN 0.539 nan 8.150 nan 0.000 0.442 120 K N -0.344 120.013 120.400 -0.071 0.000 2.152 120 K HA -0.141 4.177 4.320 -0.003 0.000 0.206 120 K C 0.673 177.214 176.600 -0.097 0.000 1.048 120 K CA 1.421 57.684 56.287 -0.040 0.000 0.933 120 K CB -0.151 32.341 32.500 -0.013 0.000 0.721 120 K HN 0.349 nan 8.250 nan 0.000 0.447 121 D N 0.162 120.461 120.400 -0.168 0.000 2.340 121 D HA 0.031 4.669 4.640 -0.003 0.000 0.220 121 D C -0.228 175.914 176.300 -0.263 0.000 1.039 121 D CA 0.172 54.071 54.000 -0.170 0.000 0.866 121 D CB 0.231 40.941 40.800 -0.149 0.000 0.913 121 D HN 0.067 nan 8.370 nan 0.000 0.523 122 R N 0.204 120.405 120.500 -0.497 0.000 3.525 122 R HA -0.186 4.152 4.340 -0.003 0.000 0.276 122 R C -0.146 175.762 176.300 -0.652 0.000 1.116 122 R CA 0.249 55.857 56.100 -0.820 0.000 0.745 122 R CB -2.310 27.880 30.300 -0.184 0.000 1.185 122 R HN 0.013 nan 8.270 nan 0.000 0.454 123 N N 0.250 118.550 118.700 -0.666 0.000 2.645 123 N HA 0.176 4.914 4.740 -0.003 0.000 0.233 123 N C 1.092 176.363 175.510 -0.399 0.000 1.058 123 N CA 0.427 53.252 53.050 -0.375 0.000 0.942 123 N CB 1.090 39.436 38.487 -0.235 0.000 1.210 123 N HN 0.311 nan 8.380 nan 0.000 0.512 124 G N 1.225 109.907 108.800 -0.196 0.000 2.421 124 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.217 124 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.217 124 G C 1.357 176.293 174.900 0.060 0.000 1.143 124 G CA 0.712 45.856 45.100 0.073 0.000 0.784 124 G HN 0.564 nan 8.290 nan 0.000 0.541 125 S N -0.162 115.549 115.700 0.018 0.000 2.353 125 S HA -0.164 4.305 4.470 -0.003 0.000 0.222 125 S C 2.411 177.020 174.600 0.015 0.000 1.035 125 S CA 1.721 59.935 58.200 0.023 0.000 1.025 125 S CB -0.269 62.937 63.200 0.010 0.000 0.902 125 S HN 0.326 nan 8.310 nan 0.000 0.440 126 Q N 0.487 120.275 119.800 -0.020 0.000 2.167 126 Q HA 0.080 4.418 4.340 -0.003 0.000 0.202 126 Q C 2.489 178.497 176.000 0.014 0.000 0.970 126 Q CA 1.268 57.067 55.803 -0.007 0.000 0.855 126 Q CB -0.781 27.940 28.738 -0.029 0.000 0.911 126 Q HN 0.673 nan 8.270 nan 0.000 0.438 127 A N 1.479 124.288 122.820 -0.018 0.000 1.877 127 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 127 A C 2.141 179.807 177.584 0.137 0.000 1.186 127 A CA 1.845 53.913 52.037 0.052 0.000 0.620 127 A CB -0.453 18.571 19.000 0.040 0.000 0.822 127 A HN 0.305 nan 8.150 nan 0.000 0.443 128 K N -0.288 120.186 120.400 0.123 0.000 2.026 128 K HA -0.116 4.203 4.320 -0.003 0.000 0.208 128 K C 1.850 178.541 176.600 0.152 0.000 1.048 128 K CA 1.701 58.068 56.287 0.133 0.000 0.929 128 K CB -0.338 32.217 32.500 0.093 0.000 0.713 128 K HN 0.485 nan 8.250 nan 0.000 0.439 129 I N 1.119 121.744 120.570 0.092 0.000 2.179 129 I HA -0.293 3.876 4.170 -0.003 0.000 0.242 129 I C 2.541 178.683 176.117 0.042 0.000 1.088 129 I CA 1.119 62.452 61.300 0.055 0.000 1.357 129 I CB -0.224 37.796 38.000 0.033 0.000 1.051 129 I HN 0.283 nan 8.210 nan 0.000 0.409 130 Q N -0.332 119.516 119.800 0.080 0.000 2.172 130 Q HA -0.209 4.130 4.340 -0.003 0.000 0.200 130 Q C 2.011 178.064 176.000 0.089 0.000 0.964 130 Q CA 1.425 57.276 55.803 0.079 0.000 0.855 130 Q CB -0.578 28.241 28.738 0.135 0.000 0.918 130 Q HN 0.585 nan 8.270 nan 0.000 0.444 131 Y N 2.054 122.373 120.300 0.032 0.000 2.097 131 Y HA -0.281 4.267 4.550 -0.003 0.000 0.282 131 Y C 2.201 178.104 175.900 0.005 0.000 1.152 131 Y CA 2.090 60.214 58.100 0.039 0.000 1.136 131 Y CB -0.156 38.331 38.460 0.045 0.000 0.975 131 Y HN 0.125 nan 8.280 nan 0.000 0.498 132 Q N -0.204 119.580 119.800 -0.027 0.000 2.084 132 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 132 Q C 2.118 177.986 176.000 -0.221 0.000 0.978 132 Q CA 1.599 57.310 55.803 -0.153 0.000 0.844 132 Q CB -0.136 28.605 28.738 0.006 0.000 0.898 132 Q HN 0.540 nan 8.270 nan 0.000 0.426 133 E N 0.634 120.674 120.200 -0.266 0.000 2.051 133 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 133 E C 2.019 178.382 176.600 -0.395 0.000 0.991 133 E CA 1.146 57.256 56.400 -0.482 0.000 0.799 133 E CB -0.283 28.804 29.700 -1.022 0.000 0.748 133 E HN 0.349 nan 8.360 nan 0.000 0.449 134 A N 1.729 124.403 122.820 -0.243 0.000 1.883 134 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 134 A C 2.397 179.974 177.584 -0.011 0.000 1.186 134 A CA 1.161 53.190 52.037 -0.013 0.000 0.624 134 A CB -0.816 18.219 19.000 0.059 0.000 0.822 134 A HN 0.179 nan 8.150 nan 0.000 0.444 135 L N -0.962 120.169 121.223 -0.154 0.000 2.079 135 L HA -0.249 4.090 4.340 -0.003 0.000 0.210 135 L C 3.114 179.961 176.870 -0.037 0.000 1.081 135 L CA 1.262 56.027 54.840 -0.126 0.000 0.752 135 L CB -0.640 41.203 42.059 -0.359 0.000 0.896 135 L HN 0.510 nan 8.230 nan 0.000 0.433 136 A N -0.301 122.476 122.820 -0.072 0.000 1.877 136 A HA -0.226 4.093 4.320 -0.003 0.000 0.216 136 A C 1.890 179.492 177.584 0.029 0.000 1.186 136 A CA 1.911 53.928 52.037 -0.033 0.000 0.620 136 A CB -0.443 18.521 19.000 -0.061 0.000 0.822 136 A HN 0.376 nan 8.150 nan 0.000 0.443 137 D N -1.389 119.036 120.400 0.042 0.000 2.224 137 D HA -0.056 4.583 4.640 -0.003 0.000 0.205 137 D C 1.536 177.926 176.300 0.151 0.000 0.965 137 D CA 0.626 54.671 54.000 0.075 0.000 0.852 137 D CB -0.271 40.563 40.800 0.058 0.000 0.947 137 D HN 0.375 nan 8.370 nan 0.000 0.494 138 F N 2.384 122.322 119.950 -0.021 0.000 2.113 138 F HA -0.129 4.399 4.527 0.001 0.000 0.297 138 F C 1.726 177.570 175.800 0.073 0.000 1.103 138 F CA 0.965 58.966 58.000 0.001 0.000 1.248 138 F CB -0.308 38.670 39.000 -0.036 0.000 0.999 138 F HN -0.177 nan 8.300 nan 0.000 0.475 139 D N -0.417 120.124 120.400 0.235 0.000 2.149 139 D HA -0.150 4.488 4.640 -0.003 0.000 0.198 139 D C 2.474 178.854 176.300 0.133 0.000 0.990 139 D CA 1.501 55.573 54.000 0.119 0.000 0.839 139 D CB -0.408 40.404 40.800 0.021 0.000 0.948 139 D HN 0.209 nan 8.370 nan 0.000 0.460 140 S N 0.178 115.956 115.700 0.129 0.000 2.370 140 S HA -0.162 4.307 4.470 -0.003 0.000 0.226 140 S C 1.728 176.404 174.600 0.126 0.000 1.033 140 S CA 0.612 58.870 58.200 0.097 0.000 1.011 140 S CB -0.438 62.807 63.200 0.075 0.000 0.852 140 S HN 0.314 nan 8.310 nan 0.000 0.457 141 F N 2.302 122.281 119.950 0.048 0.000 2.069 141 F HA -0.115 4.410 4.527 -0.003 0.000 0.298 141 F C 1.849 177.685 175.800 0.060 0.000 1.113 141 F CA 1.353 59.373 58.000 0.034 0.000 1.214 141 F CB -0.371 38.639 39.000 0.017 0.000 0.978 141 F HN 0.082 nan 8.300 nan 0.000 0.474 142 L N 0.338 121.761 121.223 0.333 0.000 2.042 142 L HA -0.279 4.060 4.340 -0.003 0.000 0.210 142 L C 2.010 178.874 176.870 -0.008 0.000 1.076 142 L CA 1.336 56.266 54.840 0.150 0.000 0.749 142 L CB -0.933 41.239 42.059 0.188 0.000 0.893 142 L HN 0.181 nan 8.230 nan 0.000 0.432 143 N N 0.494 119.195 118.700 0.002 0.000 2.453 143 N HA -0.124 4.615 4.740 -0.003 0.000 0.183 143 N C 1.682 177.148 175.510 -0.074 0.000 1.041 143 N CA 1.021 54.053 53.050 -0.030 0.000 0.900 143 N CB -0.202 38.280 38.487 -0.009 0.000 0.961 143 N HN 0.388 nan 8.380 nan 0.000 0.443 144 L N -1.772 119.374 121.223 -0.128 0.000 2.558 144 L HA 0.295 4.633 4.340 -0.003 0.000 0.225 144 L C 0.364 177.111 176.870 -0.206 0.000 1.128 144 L CA 0.406 55.152 54.840 -0.156 0.000 0.868 144 L CB -0.383 41.574 42.059 -0.170 0.000 1.006 144 L HN -0.127 nan 8.230 nan 0.000 0.454 145 L N 2.068 123.149 121.223 -0.237 0.000 2.439 145 L HA 0.287 4.626 4.340 -0.003 0.000 0.269 145 L C -1.304 175.421 176.870 -0.242 0.000 1.179 145 L CA -1.768 52.912 54.840 -0.267 0.000 0.828 145 L CB -0.268 41.661 42.059 -0.217 0.000 1.106 145 L HN 0.136 nan 8.230 nan 0.000 0.467 146 P HA 0.000 nan 4.420 nan 0.000 0.216 146 P CA 0.000 62.898 63.100 -0.337 0.000 0.800 146 P CB 0.000 31.283 31.700 -0.695 0.000 0.726