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 3bq8_1_B DATA FIRST_RESID 45 DATA SEQUENCE DKTTFRLLRG ESNLFYTLAK WENNKLHVEL PXXXXXXXPT XTLIYDENGQ DATA SEQUENCE LLWAQRDVPW LXKXIQPDWL KSNGFHEIEA DVNDTSLLLS GXXSIQQQLQ DATA SEQUENCE EVREDDDDAE XTHSVAVNVY PATSRXPKLT IVVVDTIPVE LK 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.088 176.300 -0.353 0.000 2.045 45 D CA 0.000 53.909 54.000 -0.152 0.000 0.868 45 D CB 0.000 40.747 40.800 -0.089 0.000 0.688 46 K N -0.012 120.264 120.400 -0.207 0.000 2.286 46 K HA 0.222 4.541 4.320 -0.002 0.000 0.203 46 K C 1.765 178.320 176.600 -0.075 0.000 1.078 46 K CA 0.852 57.023 56.287 -0.193 0.000 0.957 46 K CB 0.197 32.620 32.500 -0.129 0.000 1.018 46 K HN -0.050 nan 8.250 nan 0.000 0.484 47 T N 1.483 116.017 114.554 -0.032 0.000 2.995 47 T HA -0.069 4.280 4.350 -0.002 0.000 0.269 47 T C 1.815 176.544 174.700 0.048 0.000 1.091 47 T CA 1.318 63.428 62.100 0.016 0.000 1.128 47 T CB -0.212 68.665 68.868 0.014 0.000 0.891 47 T HN 0.191 nan 8.240 nan 0.000 0.492 48 T N 1.674 116.258 114.554 0.050 0.000 2.701 48 T HA -0.019 4.329 4.350 -0.002 0.000 0.263 48 T C 1.484 176.327 174.700 0.239 0.000 1.040 48 T CA 0.928 63.116 62.100 0.147 0.000 1.147 48 T CB -0.450 68.549 68.868 0.218 0.000 0.865 48 T HN 0.418 nan 8.240 nan 0.000 0.426 49 F N 1.991 121.957 119.950 0.026 0.000 2.134 49 F HA -0.042 4.481 4.527 -0.007 0.000 0.299 49 F C 2.455 178.307 175.800 0.086 0.000 1.097 49 F CA 1.232 59.321 58.000 0.147 0.000 1.264 49 F CB -0.116 38.795 39.000 -0.149 0.000 1.001 49 F HN -0.073 nan 8.300 nan 0.000 0.479 50 R N 0.054 120.628 120.500 0.123 0.000 2.096 50 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 50 R C 2.254 178.535 176.300 -0.031 0.000 1.127 50 R CA 1.602 57.723 56.100 0.035 0.000 0.968 50 R CB -0.530 29.816 30.300 0.077 0.000 0.861 50 R HN 0.383 nan 8.270 nan 0.000 0.440 51 L N 0.314 121.540 121.223 0.004 0.000 2.240 51 L HA -0.069 4.270 4.340 -0.002 0.000 0.211 51 L C 2.077 178.949 176.870 0.002 0.000 1.106 51 L CA 0.588 55.438 54.840 0.016 0.000 0.793 51 L CB -0.002 42.084 42.059 0.045 0.000 0.927 51 L HN 0.206 nan 8.230 nan 0.000 0.446 52 L N -0.747 120.454 121.223 -0.037 0.000 2.162 52 L HA -0.112 4.226 4.340 -0.002 0.000 0.205 52 L C 2.601 179.400 176.870 -0.117 0.000 1.086 52 L CA 0.768 55.583 54.840 -0.043 0.000 0.778 52 L CB -0.375 41.673 42.059 -0.019 0.000 0.928 52 L HN 0.223 nan 8.230 nan 0.000 0.446 53 R N 0.512 120.826 120.500 -0.310 0.000 2.285 53 R HA -0.083 4.255 4.340 -0.002 0.000 0.213 53 R C 1.948 178.212 176.300 -0.059 0.000 1.068 53 R CA 1.054 56.982 56.100 -0.288 0.000 1.004 53 R CB -0.123 29.832 30.300 -0.574 0.000 0.873 53 R HN 0.323 nan 8.270 nan 0.000 0.467 54 G N -0.058 108.726 108.800 -0.026 0.000 2.453 54 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.215 54 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.215 54 G C 1.229 176.181 174.900 0.085 0.000 1.147 54 G CA 0.245 45.367 45.100 0.037 0.000 0.802 54 G HN 0.353 nan 8.290 nan 0.000 0.535 55 E N 0.687 120.948 120.200 0.102 0.000 2.216 55 E HA -0.017 4.332 4.350 -0.002 0.000 0.192 55 E C 2.460 179.244 176.600 0.308 0.000 0.988 55 E CA 1.120 57.635 56.400 0.191 0.000 0.834 55 E CB -0.249 29.565 29.700 0.190 0.000 0.772 55 E HN 0.248 nan 8.360 nan 0.000 0.479 56 S N -0.428 115.405 115.700 0.221 0.000 2.377 56 S HA -0.033 4.435 4.470 -0.002 0.000 0.223 56 S C 1.643 176.425 174.600 0.303 0.000 1.030 56 S CA 1.305 59.665 58.200 0.267 0.000 0.970 56 S CB -0.372 62.957 63.200 0.215 0.000 0.830 56 S HN 0.419 nan 8.310 nan 0.000 0.473 57 N N 0.402 119.257 118.700 0.259 0.000 2.309 57 N HA -0.025 4.714 4.740 -0.002 0.000 0.182 57 N C 1.572 177.195 175.510 0.188 0.000 1.018 57 N CA 0.799 53.998 53.050 0.247 0.000 0.876 57 N CB -0.117 38.487 38.487 0.196 0.000 0.972 57 N HN 0.243 nan 8.380 nan 0.000 0.434 58 L N 0.021 121.336 121.223 0.154 0.000 1.988 58 L HA -0.066 4.273 4.340 -0.002 0.000 0.207 58 L C 1.549 178.425 176.870 0.011 0.000 1.071 58 L CA 1.584 56.455 54.840 0.050 0.000 0.744 58 L CB -0.450 41.611 42.059 0.004 0.000 0.893 58 L HN 0.070 nan 8.230 nan 0.000 0.433 59 F N -2.054 117.901 119.950 0.008 0.000 2.250 59 F HA -0.268 4.256 4.527 -0.004 0.000 0.301 59 F C 2.239 177.982 175.800 -0.096 0.000 1.077 59 F CA 1.589 59.559 58.000 -0.050 0.000 1.348 59 F CB -0.438 38.557 39.000 -0.009 0.000 1.040 59 F HN 0.175 nan 8.300 nan 0.000 0.509 60 Y N 0.643 120.926 120.300 -0.028 0.000 2.395 60 Y HA -0.130 4.419 4.550 -0.002 0.000 0.293 60 Y C 2.596 178.419 175.900 -0.130 0.000 1.123 60 Y CA 1.589 59.561 58.100 -0.214 0.000 1.227 60 Y CB -0.622 37.499 38.460 -0.566 0.000 1.012 60 Y HN 0.077 nan 8.280 nan 0.000 0.552 61 T N -2.115 112.398 114.554 -0.068 0.000 2.985 61 T HA -0.052 4.296 4.350 -0.002 0.000 0.266 61 T C 1.724 176.333 174.700 -0.153 0.000 1.076 61 T CA 1.223 63.261 62.100 -0.103 0.000 1.135 61 T CB -0.547 68.317 68.868 -0.006 0.000 0.890 61 T HN 0.358 nan 8.240 nan 0.000 0.480 62 L N 0.715 121.844 121.223 -0.157 0.000 2.446 62 L HA 0.413 4.751 4.340 -0.002 0.000 0.219 62 L C 1.774 178.542 176.870 -0.170 0.000 1.116 62 L CA -0.241 54.499 54.840 -0.166 0.000 0.844 62 L CB -0.574 41.358 42.059 -0.211 0.000 0.970 62 L HN 0.290 nan 8.230 nan 0.000 0.457 63 A N 1.114 123.816 122.820 -0.197 0.000 2.425 63 A HA 0.308 4.626 4.320 -0.002 0.000 0.242 63 A C 0.095 177.597 177.584 -0.136 0.000 1.077 63 A CA 0.355 52.288 52.037 -0.174 0.000 0.781 63 A CB 0.446 19.327 19.000 -0.199 0.000 1.020 63 A HN 0.209 nan 8.150 nan 0.000 0.494 64 K N 0.685 121.064 120.400 -0.035 0.000 2.551 64 K HA 0.319 4.637 4.320 -0.002 0.000 0.269 64 K C -1.972 174.720 176.600 0.153 0.000 0.949 64 K CA -0.577 55.720 56.287 0.017 0.000 0.849 64 K CB 1.496 33.972 32.500 -0.040 0.000 1.411 64 K HN 0.832 nan 8.250 nan 0.000 0.432 65 W N 4.780 126.044 121.300 -0.060 0.000 2.299 65 W HA 0.305 4.963 4.660 -0.003 0.000 0.319 65 W C -1.131 175.357 176.519 -0.052 0.000 1.008 65 W CA -0.244 57.093 57.345 -0.012 0.000 1.384 65 W CB 1.040 30.491 29.460 -0.014 0.000 1.220 65 W HN 0.686 nan 8.180 nan 0.000 0.402 66 E N 5.080 125.128 120.200 -0.253 0.000 2.272 66 E HA 0.115 4.463 4.350 -0.002 0.000 0.269 66 E C 0.506 176.944 176.600 -0.271 0.000 0.877 66 E CA -0.286 55.924 56.400 -0.317 0.000 0.755 66 E CB 1.154 30.515 29.700 -0.564 0.000 1.192 66 E HN 0.513 nan 8.360 nan 0.000 0.422 67 N N 3.898 122.503 118.700 -0.158 0.000 2.776 67 N HA -0.248 4.490 4.740 -0.002 0.000 0.249 67 N C -0.192 175.240 175.510 -0.130 0.000 1.111 67 N CA 1.186 54.178 53.050 -0.096 0.000 0.711 67 N CB -1.172 37.286 38.487 -0.048 0.000 1.065 67 N HN 0.902 nan 8.380 nan 0.000 0.556 68 N N -0.835 117.761 118.700 -0.173 0.000 2.815 68 N HA -0.197 4.542 4.740 -0.002 0.000 0.247 68 N C -0.915 174.261 175.510 -0.557 0.000 1.030 68 N CA 1.952 54.910 53.050 -0.153 0.000 0.881 68 N CB -0.551 37.956 38.487 0.034 0.000 1.134 68 N HN 0.706 nan 8.380 nan 0.000 0.582 69 K N -0.107 119.838 120.400 -0.758 0.000 2.267 69 K HA 0.432 4.751 4.320 -0.002 0.000 0.246 69 K C -0.471 175.465 176.600 -1.107 0.000 0.954 69 K CA -1.021 54.779 56.287 -0.812 0.000 0.824 69 K CB 1.621 33.904 32.500 -0.362 0.000 1.167 69 K HN 0.096 nan 8.250 nan 0.000 0.431 70 L N 2.381 123.012 121.223 -0.986 0.000 2.367 70 L HA 0.188 4.527 4.340 -0.002 0.000 0.275 70 L C -1.078 175.620 176.870 -0.286 0.000 1.129 70 L CA 0.441 55.012 54.840 -0.448 0.000 0.839 70 L CB 0.202 42.239 42.059 -0.037 0.000 1.133 70 L HN 0.483 nan 8.230 nan 0.000 0.453 71 H N 3.412 122.350 119.070 -0.219 0.000 2.539 71 H HA 0.602 5.157 4.556 -0.003 0.000 0.332 71 H C -0.939 174.247 175.328 -0.236 0.000 1.031 71 H CA -0.450 55.473 56.048 -0.208 0.000 1.206 71 H CB 1.714 31.374 29.762 -0.170 0.000 1.446 71 H HN 0.461 nan 8.280 nan 0.000 0.496 72 V N 3.474 123.206 119.914 -0.303 0.000 2.384 72 V HA 0.191 4.310 4.120 -0.002 0.000 0.287 72 V C 0.156 176.070 176.094 -0.301 0.000 1.020 72 V CA -0.825 61.222 62.300 -0.422 0.000 0.850 72 V CB 1.550 32.771 31.823 -1.004 0.000 0.987 72 V HN 0.761 nan 8.190 nan 0.000 0.436 73 E N 4.745 124.805 120.200 -0.233 0.000 2.266 73 E HA 0.514 4.863 4.350 -0.002 0.000 0.277 73 E C -0.520 175.942 176.600 -0.230 0.000 1.018 73 E CA -0.807 55.486 56.400 -0.179 0.000 0.840 73 E CB 1.299 30.910 29.700 -0.149 0.000 1.082 73 E HN 0.691 nan 8.360 nan 0.000 0.395 74 L N 4.016 125.157 121.223 -0.138 0.000 2.407 74 L HA 0.433 4.771 4.340 -0.002 0.000 0.282 74 L C -1.827 174.922 176.870 -0.202 0.000 1.110 74 L CA -1.567 53.203 54.840 -0.116 0.000 0.863 74 L CB -0.427 41.633 42.059 0.002 0.000 1.207 74 L HN 0.450 nan 8.230 nan 0.000 0.454 87 L N 2.265 123.448 121.223 -0.067 0.000 2.401 87 L HA 0.766 5.105 4.340 -0.002 0.000 0.266 87 L C -0.808 176.118 176.870 0.093 0.000 0.991 87 L CA -0.576 54.228 54.840 -0.060 0.000 0.818 87 L CB 1.760 43.812 42.059 -0.012 0.000 1.321 87 L HN 0.614 nan 8.230 nan 0.000 0.413 88 I N 2.002 122.591 120.570 0.031 0.000 2.465 88 I HA 0.513 4.682 4.170 -0.002 0.000 0.291 88 I C -1.167 174.932 176.117 -0.031 0.000 1.014 88 I CA -0.602 60.788 61.300 0.149 0.000 1.093 88 I CB 1.752 39.878 38.000 0.210 0.000 1.267 88 I HN 0.412 nan 8.210 nan 0.000 0.431 89 Y N 2.605 122.990 120.300 0.143 0.000 2.598 89 Y HA 0.419 4.967 4.550 -0.003 0.000 0.340 89 Y C -0.034 175.946 175.900 0.134 0.000 1.038 89 Y CA -1.152 57.022 58.100 0.122 0.000 1.100 89 Y CB 1.139 39.653 38.460 0.091 0.000 1.281 89 Y HN 0.626 nan 8.280 nan 0.000 0.488 90 D N -1.352 119.217 120.400 0.281 0.000 2.539 90 D HA 0.136 4.775 4.640 -0.002 0.000 0.276 90 D C 0.780 177.175 176.300 0.158 0.000 1.206 90 D CA -0.411 53.708 54.000 0.198 0.000 1.081 90 D CB 0.301 41.206 40.800 0.175 0.000 1.142 90 D HN 0.694 nan 8.370 nan 0.000 0.595 91 E N -0.460 119.802 120.200 0.103 0.000 2.204 91 E HA -0.243 4.105 4.350 -0.002 0.000 0.195 91 E C 0.781 177.422 176.600 0.069 0.000 0.990 91 E CA 1.230 57.674 56.400 0.073 0.000 0.821 91 E CB -0.782 28.944 29.700 0.043 0.000 0.750 91 E HN 0.515 nan 8.360 nan 0.000 0.477 92 N N 0.205 118.952 118.700 0.079 0.000 2.336 92 N HA 0.147 4.886 4.740 -0.002 0.000 0.189 92 N C 0.567 176.122 175.510 0.075 0.000 1.113 92 N CA 0.326 53.416 53.050 0.066 0.000 0.858 92 N CB 1.073 39.597 38.487 0.063 0.000 0.970 92 N HN 0.328 nan 8.380 nan 0.000 0.471 93 G N 0.718 109.584 108.800 0.111 0.000 2.149 93 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.235 93 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.235 93 G C -0.275 174.764 174.900 0.232 0.000 1.018 93 G CA -0.322 44.856 45.100 0.129 0.000 0.728 93 G HN 0.255 nan 8.290 nan 0.000 0.508 94 Q N -0.816 119.123 119.800 0.231 0.000 2.256 94 Q HA 0.719 5.057 4.340 -0.002 0.000 0.257 94 Q C 0.272 176.363 176.000 0.152 0.000 0.936 94 Q CA -0.861 55.053 55.803 0.186 0.000 0.903 94 Q CB 1.437 30.241 28.738 0.109 0.000 1.263 94 Q HN 0.395 nan 8.270 nan 0.000 0.440 95 L N 3.499 124.722 121.223 0.001 0.000 2.462 95 L HA 0.038 4.377 4.340 -0.002 0.000 0.272 95 L C -0.394 176.390 176.870 -0.142 0.000 1.166 95 L CA 0.692 55.342 54.840 -0.316 0.000 0.880 95 L CB 0.388 42.243 42.059 -0.341 0.000 1.142 95 L HN 0.791 nan 8.230 nan 0.000 0.473 96 L N 4.953 126.105 121.223 -0.118 0.000 2.609 96 L HA 0.355 4.694 4.340 -0.002 0.000 0.230 96 L C -0.753 176.178 176.870 0.102 0.000 1.064 96 L CA 0.207 55.062 54.840 0.026 0.000 0.873 96 L CB -0.209 41.922 42.059 0.120 0.000 1.139 96 L HN 0.733 nan 8.230 nan 0.000 0.490 97 W N -0.457 120.725 121.300 -0.198 0.000 3.707 97 W HA 0.608 5.266 4.660 -0.003 0.000 0.294 97 W C -1.586 174.804 176.519 -0.215 0.000 1.248 97 W CA -0.991 56.252 57.345 -0.170 0.000 1.217 97 W CB 0.992 30.385 29.460 -0.111 0.000 1.306 97 W HN -0.145 nan 8.180 nan 0.000 0.532 98 A N 3.940 126.175 122.820 -0.975 0.000 2.393 98 A HA 0.378 4.696 4.320 -0.002 0.000 0.306 98 A C 0.254 176.913 177.584 -1.542 0.000 1.050 98 A CA -0.458 51.003 52.037 -0.960 0.000 0.724 98 A CB 2.189 20.849 19.000 -0.568 0.000 1.248 98 A HN 0.833 nan 8.150 nan 0.000 0.424 99 Q N 0.554 119.563 119.800 -1.318 0.000 2.297 99 Q HA 0.019 4.358 4.340 -0.002 0.000 0.204 99 Q C 0.101 175.820 176.000 -0.468 0.000 0.962 99 Q CA 1.226 56.462 55.803 -0.945 0.000 0.879 99 Q CB 0.114 28.638 28.738 -0.356 0.000 0.947 99 Q HN 0.680 nan 8.270 nan 0.000 0.462 100 R N 1.006 121.251 120.500 -0.424 0.000 2.604 100 R HA 0.137 4.475 4.340 -0.002 0.000 0.270 100 R C -1.818 174.306 176.300 -0.294 0.000 1.052 100 R CA -0.581 55.355 56.100 -0.274 0.000 0.902 100 R CB 1.192 31.382 30.300 -0.185 0.000 1.233 100 R HN 0.152 nan 8.270 nan 0.000 0.455 101 D N 2.213 122.473 120.400 -0.232 0.000 2.411 101 D HA 0.170 4.808 4.640 -0.002 0.000 0.225 101 D C -0.396 175.787 176.300 -0.195 0.000 1.156 101 D CA -0.334 53.535 54.000 -0.218 0.000 0.874 101 D CB 1.329 42.026 40.800 -0.171 0.000 1.034 101 D HN 0.072 nan 8.370 nan 0.000 0.502 102 V N 4.067 123.825 119.914 -0.260 0.000 2.305 102 V HA 0.146 4.265 4.120 -0.002 0.000 0.275 102 V C -1.526 174.360 176.094 -0.346 0.000 1.020 102 V CA -1.297 60.807 62.300 -0.326 0.000 0.811 102 V CB 1.379 32.886 31.823 -0.526 0.000 1.031 102 V HN 0.295 nan 8.190 nan 0.000 0.439 103 P HA -0.158 nan 4.420 nan 0.000 0.215 103 P C 1.736 178.993 177.300 -0.071 0.000 1.157 103 P CA 1.610 64.649 63.100 -0.102 0.000 0.874 103 P CB 0.021 31.711 31.700 -0.017 0.000 0.790 104 W N 0.145 121.422 121.300 -0.038 0.000 2.392 104 W HA -0.049 4.609 4.660 -0.003 0.000 0.279 104 W C 0.579 177.078 176.519 -0.034 0.000 1.225 104 W CA -0.278 57.048 57.345 -0.032 0.000 1.233 104 W CB -1.351 28.093 29.460 -0.027 0.000 1.122 104 W HN -0.072 nan 8.180 nan 0.000 0.561 110 Q N 6.665 125.774 119.800 -1.153 0.000 2.274 110 Q HA 0.119 4.458 4.340 -0.002 0.000 0.280 110 Q C -1.053 174.552 176.000 -0.659 0.000 1.047 110 Q CA -1.094 54.102 55.803 -1.011 0.000 0.907 110 Q CB 1.086 28.925 28.738 -1.498 0.000 1.171 110 Q HN 0.355 nan 8.270 nan 0.000 0.381 111 P HA -0.236 nan 4.420 nan 0.000 0.218 111 P C 0.135 177.334 177.300 -0.168 0.000 1.146 111 P CA 1.282 64.241 63.100 -0.235 0.000 0.813 111 P CB 0.411 32.017 31.700 -0.156 0.000 0.778 112 D N -1.326 118.960 120.400 -0.191 0.000 2.178 112 D HA -0.133 4.506 4.640 -0.002 0.000 0.201 112 D C 1.689 178.045 176.300 0.094 0.000 0.980 112 D CA 0.812 54.780 54.000 -0.053 0.000 0.842 112 D CB -0.590 40.183 40.800 -0.044 0.000 0.948 112 D HN 0.162 nan 8.370 nan 0.000 0.472 113 W N 0.626 121.835 121.300 -0.152 0.000 2.392 113 W HA 0.033 4.694 4.660 0.001 0.000 0.279 113 W C 1.709 178.178 176.519 -0.083 0.000 1.225 113 W CA 0.267 57.521 57.345 -0.153 0.000 1.233 113 W CB -0.978 28.273 29.460 -0.349 0.000 1.122 113 W HN 0.095 nan 8.180 nan 0.000 0.561 114 L N 0.456 121.727 121.223 0.080 0.000 2.551 114 L HA -0.098 4.241 4.340 -0.002 0.000 0.228 114 L C 2.153 179.045 176.870 0.037 0.000 1.153 114 L CA 0.725 55.565 54.840 0.000 0.000 0.851 114 L CB -0.696 41.279 42.059 -0.141 0.000 0.959 114 L HN -0.161 nan 8.230 nan 0.000 0.451 115 K N -0.190 120.244 120.400 0.057 0.000 2.116 115 K HA 0.129 4.448 4.320 -0.002 0.000 0.203 115 K C 0.752 177.380 176.600 0.047 0.000 1.052 115 K CA 0.451 56.766 56.287 0.047 0.000 0.952 115 K CB 0.203 32.731 32.500 0.046 0.000 0.729 115 K HN 0.161 nan 8.250 nan 0.000 0.446 116 S N 0.565 116.305 115.700 0.066 0.000 2.632 116 S HA 0.329 4.797 4.470 -0.002 0.000 0.289 116 S C -0.627 174.008 174.600 0.058 0.000 1.115 116 S CA -0.877 57.351 58.200 0.047 0.000 0.889 116 S CB 1.704 64.929 63.200 0.040 0.000 1.116 116 S HN 0.065 nan 8.310 nan 0.000 0.486 117 N N 0.679 119.394 118.700 0.025 0.000 2.492 117 N HA 0.613 5.351 4.740 -0.002 0.000 0.260 117 N C 0.130 175.660 175.510 0.033 0.000 1.215 117 N CA 0.650 53.730 53.050 0.050 0.000 0.923 117 N CB 0.779 39.284 38.487 0.030 0.000 1.092 117 N HN 0.848 nan 8.380 nan 0.000 0.448 118 G N -0.028 108.813 108.800 0.069 0.000 2.523 118 G HA2 0.453 4.411 3.960 -0.002 0.000 0.291 118 G HA3 0.453 4.411 3.960 -0.002 0.000 0.291 118 G C -2.097 172.694 174.900 -0.180 0.000 1.450 118 G CA -0.747 44.265 45.100 -0.147 0.000 0.790 118 G HN 0.360 nan 8.290 nan 0.000 0.496 119 F N 1.679 121.218 119.950 -0.685 0.000 2.477 119 F HA 0.719 5.248 4.527 0.003 0.000 0.335 119 F C -0.118 175.151 175.800 -0.885 0.000 1.130 119 F CA -0.513 57.185 58.000 -0.504 0.000 0.948 119 F CB 1.458 40.260 39.000 -0.331 0.000 1.154 119 F HN 0.522 nan 8.300 nan 0.000 0.439 120 H N 3.214 121.874 119.070 -0.683 0.000 2.908 120 H HA 0.509 5.065 4.556 -0.001 0.000 0.350 120 H C -1.176 173.846 175.328 -0.510 0.000 1.217 120 H CA -1.002 54.660 56.048 -0.644 0.000 1.168 120 H CB 2.140 31.168 29.762 -1.224 0.000 1.891 120 H HN 0.528 nan 8.280 nan 0.000 0.566 121 E N 1.264 121.405 120.200 -0.098 0.000 2.293 121 E HA 0.443 4.792 4.350 -0.002 0.000 0.270 121 E C -0.615 176.079 176.600 0.157 0.000 0.879 121 E CA -0.641 55.769 56.400 0.015 0.000 0.756 121 E CB 3.046 32.779 29.700 0.055 0.000 1.208 121 E HN 0.433 nan 8.360 nan 0.000 0.428 122 I N -1.071 119.623 120.570 0.207 0.000 2.647 122 I HA 0.573 4.742 4.170 -0.002 0.000 0.295 122 I C -0.513 175.756 176.117 0.254 0.000 1.078 122 I CA -0.898 60.566 61.300 0.274 0.000 1.048 122 I CB 2.148 40.350 38.000 0.337 0.000 1.239 122 I HN 0.450 nan 8.210 nan 0.000 0.421 123 E N 3.731 124.050 120.200 0.199 0.000 2.283 123 E HA 0.807 5.156 4.350 -0.002 0.000 0.267 123 E C -1.019 175.638 176.600 0.095 0.000 1.045 123 E CA -0.734 55.746 56.400 0.133 0.000 0.884 123 E CB 1.742 31.487 29.700 0.076 0.000 1.106 123 E HN 0.936 nan 8.360 nan 0.000 0.408 124 A N 2.936 125.759 122.820 0.005 0.000 2.594 124 A HA 0.345 4.664 4.320 -0.002 0.000 0.296 124 A C -1.459 176.017 177.584 -0.181 0.000 1.056 124 A CA -0.761 51.148 52.037 -0.215 0.000 0.693 124 A CB 0.972 19.721 19.000 -0.418 0.000 1.278 124 A HN 0.801 nan 8.150 nan 0.000 0.408 125 D N 0.373 120.615 120.400 -0.264 0.000 2.414 125 D HA 0.365 5.004 4.640 -0.002 0.000 0.251 125 D C 1.171 177.381 176.300 -0.149 0.000 1.252 125 D CA 0.138 54.036 54.000 -0.170 0.000 0.999 125 D CB 0.247 40.947 40.800 -0.167 0.000 1.093 125 D HN 0.269 nan 8.370 nan 0.000 0.515 126 V N -0.030 119.831 119.914 -0.089 0.000 2.427 126 V HA -0.203 3.915 4.120 -0.002 0.000 0.248 126 V C 2.206 178.267 176.094 -0.055 0.000 1.051 126 V CA 2.001 64.272 62.300 -0.048 0.000 1.048 126 V CB -1.413 30.393 31.823 -0.029 0.000 0.666 126 V HN 0.681 nan 8.190 nan 0.000 0.456 127 N N 0.989 119.638 118.700 -0.086 0.000 2.104 127 N HA -0.200 4.539 4.740 -0.002 0.000 0.190 127 N C 1.425 176.878 175.510 -0.095 0.000 1.024 127 N CA 1.953 54.958 53.050 -0.074 0.000 0.853 127 N CB -0.227 38.211 38.487 -0.082 0.000 1.008 127 N HN 0.461 nan 8.380 nan 0.000 0.424 128 D N -1.269 118.973 120.400 -0.264 0.000 2.162 128 D HA -0.036 4.602 4.640 -0.002 0.000 0.203 128 D C 1.710 177.983 176.300 -0.045 0.000 0.967 128 D CA 1.024 54.741 54.000 -0.471 0.000 0.840 128 D CB -0.702 39.169 40.800 -1.548 0.000 0.972 128 D HN 0.240 nan 8.370 nan 0.000 0.482 129 T N 0.286 114.825 114.554 -0.026 0.000 2.746 129 T HA -0.131 4.217 4.350 -0.002 0.000 0.267 129 T C 2.021 176.839 174.700 0.197 0.000 1.039 129 T CA 1.772 64.004 62.100 0.220 0.000 1.142 129 T CB -0.253 68.769 68.868 0.257 0.000 0.866 129 T HN 0.208 nan 8.240 nan 0.000 0.444 130 S N 1.345 117.114 115.700 0.116 0.000 2.474 130 S HA 0.102 4.571 4.470 -0.002 0.000 0.235 130 S C 1.894 176.560 174.600 0.109 0.000 0.997 130 S CA 0.518 58.777 58.200 0.098 0.000 0.949 130 S CB -0.547 62.688 63.200 0.057 0.000 0.766 130 S HN 0.412 nan 8.310 nan 0.000 0.517 131 L N 0.351 121.667 121.223 0.156 0.000 2.418 131 L HA 0.257 4.596 4.340 -0.002 0.000 0.218 131 L C 2.042 179.009 176.870 0.161 0.000 1.125 131 L CA 0.446 55.389 54.840 0.171 0.000 0.835 131 L CB -0.290 41.927 42.059 0.263 0.000 0.953 131 L HN 0.325 nan 8.230 nan 0.000 0.454 132 L N -0.254 121.085 121.223 0.193 0.000 2.610 132 L HA -0.067 4.271 4.340 -0.002 0.000 0.232 132 L C 1.211 178.115 176.870 0.058 0.000 1.149 132 L CA 0.591 55.488 54.840 0.096 0.000 0.872 132 L CB 0.283 42.400 42.059 0.097 0.000 0.992 132 L HN 0.336 nan 8.230 nan 0.000 0.447 133 L N -3.224 118.042 121.223 0.072 0.000 3.076 133 L HA 0.191 4.530 4.340 -0.002 0.000 0.271 133 L C 1.525 178.422 176.870 0.044 0.000 1.152 133 L CA 0.297 55.172 54.840 0.057 0.000 0.996 133 L CB 0.521 42.624 42.059 0.073 0.000 1.453 133 L HN -0.075 nan 8.230 nan 0.000 0.571 134 S N -0.566 115.160 115.700 0.043 0.000 2.378 134 S HA -0.241 4.228 4.470 -0.002 0.000 0.240 134 S C 1.301 175.920 174.600 0.032 0.000 1.229 134 S CA 1.208 59.427 58.200 0.032 0.000 1.607 134 S CB -1.880 61.333 63.200 0.021 0.000 2.074 134 S HN 0.964 nan 8.310 nan 0.000 0.620 139 I N 3.616 124.208 120.570 0.038 0.000 2.830 139 I HA 0.098 4.267 4.170 -0.002 0.000 0.263 139 I C 2.058 178.197 176.117 0.037 0.000 1.230 139 I CA 1.203 62.526 61.300 0.039 0.000 1.480 139 I CB -0.186 37.844 38.000 0.050 0.000 1.095 139 I HN 0.348 nan 8.210 nan 0.000 0.455 140 Q N 0.773 120.596 119.800 0.037 0.000 2.173 140 Q HA -0.317 4.022 4.340 -0.002 0.000 0.208 140 Q C 2.054 178.070 176.000 0.026 0.000 0.989 140 Q CA 2.430 58.253 55.803 0.034 0.000 0.872 140 Q CB -0.574 28.183 28.738 0.032 0.000 0.909 140 Q HN 0.813 nan 8.270 nan 0.000 0.420 141 Q N -0.048 119.765 119.800 0.023 0.000 2.084 141 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 141 Q C 1.891 177.901 176.000 0.017 0.000 0.978 141 Q CA 1.429 57.243 55.803 0.018 0.000 0.844 141 Q CB -0.409 28.339 28.738 0.017 0.000 0.898 141 Q HN 0.392 nan 8.270 nan 0.000 0.426 142 Q N 0.556 120.367 119.800 0.019 0.000 2.224 142 Q HA -0.020 4.318 4.340 -0.002 0.000 0.203 142 Q C 2.127 178.137 176.000 0.016 0.000 0.970 142 Q CA 1.058 56.871 55.803 0.016 0.000 0.865 142 Q CB -0.027 28.721 28.738 0.018 0.000 0.922 142 Q HN 0.450 nan 8.270 nan 0.000 0.445 143 L N 0.409 121.644 121.223 0.021 0.000 2.217 143 L HA -0.172 4.167 4.340 -0.002 0.000 0.211 143 L C 2.252 179.129 176.870 0.013 0.000 1.107 143 L CA 0.850 55.702 54.840 0.020 0.000 0.783 143 L CB -0.288 41.790 42.059 0.031 0.000 0.919 143 L HN 0.253 nan 8.230 nan 0.000 0.442 144 Q N 0.337 120.144 119.800 0.013 0.000 2.245 144 Q HA -0.176 4.162 4.340 -0.002 0.000 0.201 144 Q C 1.814 177.818 176.000 0.005 0.000 0.955 144 Q CA 1.407 57.215 55.803 0.009 0.000 0.870 144 Q CB 0.040 28.784 28.738 0.010 0.000 0.945 144 Q HN 0.708 nan 8.270 nan 0.000 0.461 145 E N 0.147 120.350 120.200 0.006 0.000 2.318 145 E HA -0.027 4.322 4.350 -0.002 0.000 0.193 145 E C 1.829 178.430 176.600 0.002 0.000 0.998 145 E CA 0.541 56.943 56.400 0.004 0.000 0.859 145 E CB -0.032 29.671 29.700 0.005 0.000 0.812 145 E HN 0.002 nan 8.360 nan 0.000 0.492 146 V N 1.394 121.309 119.914 0.002 0.000 2.453 146 V HA -0.145 3.974 4.120 -0.002 0.000 0.247 146 V C 2.541 178.632 176.094 -0.005 0.000 1.048 146 V CA 1.748 64.047 62.300 -0.002 0.000 1.049 146 V CB -0.542 31.279 31.823 -0.002 0.000 0.672 146 V HN 0.245 nan 8.190 nan 0.000 0.457 147 R N -0.090 120.408 120.500 -0.004 0.000 2.090 147 R HA -0.141 4.198 4.340 -0.002 0.000 0.228 147 R C 2.287 178.583 176.300 -0.006 0.000 1.110 147 R CA 1.456 57.552 56.100 -0.007 0.000 0.973 147 R CB -0.076 30.221 30.300 -0.004 0.000 0.869 147 R HN 0.566 nan 8.270 nan 0.000 0.440 148 E N 0.185 120.383 120.200 -0.003 0.000 2.204 148 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 148 E C 0.567 177.165 176.600 -0.003 0.000 0.989 148 E CA 1.567 57.966 56.400 -0.002 0.000 0.824 148 E CB 0.163 29.863 29.700 -0.000 0.000 0.756 148 E HN 0.531 nan 8.360 nan 0.000 0.477 149 D N -1.340 119.058 120.400 -0.004 0.000 2.398 149 D HA 0.014 4.652 4.640 -0.002 0.000 0.210 149 D C -0.431 175.866 176.300 -0.006 0.000 1.094 149 D CA -0.156 53.841 54.000 -0.004 0.000 0.839 149 D CB 0.689 41.488 40.800 -0.003 0.000 0.963 149 D HN -0.120 nan 8.370 nan 0.000 0.506 150 D N 0.304 120.699 120.400 -0.008 0.000 2.369 150 D HA 0.001 4.639 4.640 -0.002 0.000 0.185 150 D C -0.517 175.774 176.300 -0.014 0.000 1.253 150 D CA -0.397 53.597 54.000 -0.011 0.000 1.107 150 D CB 0.281 41.075 40.800 -0.011 0.000 1.588 150 D HN -0.013 nan 8.370 nan 0.000 0.561 151 D N 0.742 121.133 120.400 -0.015 0.000 2.392 151 D HA -0.051 4.588 4.640 -0.002 0.000 0.228 151 D C 0.373 176.657 176.300 -0.028 0.000 1.003 151 D CA 0.425 54.413 54.000 -0.020 0.000 0.917 151 D CB 0.249 41.038 40.800 -0.018 0.000 0.890 151 D HN 0.257 nan 8.370 nan 0.000 0.532 152 D N 0.158 120.543 120.400 -0.025 0.000 2.424 152 D HA 0.231 4.869 4.640 -0.002 0.000 0.220 152 D C 0.313 176.595 176.300 -0.031 0.000 1.150 152 D CA -0.242 53.739 54.000 -0.031 0.000 0.831 152 D CB 0.203 40.988 40.800 -0.025 0.000 0.981 152 D HN 0.245 nan 8.370 nan 0.000 0.500 153 A N 0.908 123.712 122.820 -0.028 0.000 2.531 153 A HA 0.120 4.439 4.320 -0.002 0.000 0.236 153 A C 0.693 178.257 177.584 -0.034 0.000 1.062 153 A CA 0.305 52.326 52.037 -0.025 0.000 0.760 153 A CB 0.677 19.665 19.000 -0.021 0.000 0.995 153 A HN 0.049 nan 8.150 nan 0.000 0.501 157 H N 0.310 119.437 119.070 0.095 0.000 2.600 157 H HA 0.652 5.207 4.556 -0.003 0.000 0.357 157 H C -0.158 175.189 175.328 0.032 0.000 1.106 157 H CA -0.445 55.657 56.048 0.089 0.000 1.193 157 H CB 1.462 31.306 29.762 0.136 0.000 1.594 157 H HN 0.449 nan 8.280 nan 0.000 0.526 158 S N 1.665 117.429 115.700 0.107 0.000 2.580 158 S HA 0.379 4.848 4.470 -0.002 0.000 0.274 158 S C -0.376 174.133 174.600 -0.153 0.000 1.329 158 S CA -0.627 57.520 58.200 -0.088 0.000 1.036 158 S CB 0.690 63.923 63.200 0.056 0.000 0.919 158 S HN 0.308 nan 8.310 nan 0.000 0.515 159 V N 1.970 121.635 119.914 -0.416 0.000 2.525 159 V HA 0.688 4.807 4.120 -0.002 0.000 0.299 159 V C -0.213 175.684 176.094 -0.328 0.000 1.034 159 V CA -0.790 61.368 62.300 -0.236 0.000 0.863 159 V CB 1.496 33.273 31.823 -0.078 0.000 0.999 159 V HN 0.962 nan 8.190 nan 0.000 0.423 160 A N 4.671 127.432 122.820 -0.097 0.000 2.318 160 A HA 0.888 5.207 4.320 -0.002 0.000 0.324 160 A C -0.774 176.866 177.584 0.094 0.000 1.170 160 A CA -0.544 51.526 52.037 0.056 0.000 0.810 160 A CB 1.463 20.416 19.000 -0.078 0.000 1.198 160 A HN 0.694 nan 8.150 nan 0.000 0.484 161 V N 3.851 123.876 119.914 0.186 0.000 2.459 161 V HA 0.455 4.574 4.120 -0.002 0.000 0.295 161 V C -0.461 175.726 176.094 0.155 0.000 1.029 161 V CA -0.807 61.593 62.300 0.167 0.000 0.874 161 V CB 1.600 33.540 31.823 0.195 0.000 0.985 161 V HN 0.910 nan 8.190 nan 0.000 0.438 162 N N 2.699 121.456 118.700 0.095 0.000 2.295 162 N HA 0.559 5.298 4.740 -0.002 0.000 0.293 162 N C -1.313 174.119 175.510 -0.130 0.000 1.040 162 N CA -0.325 52.694 53.050 -0.052 0.000 0.840 162 N CB 2.733 41.141 38.487 -0.131 0.000 1.468 162 N HN 0.353 nan 8.380 nan 0.000 0.478 163 V N 2.873 122.633 119.914 -0.257 0.000 2.435 163 V HA 0.407 4.525 4.120 -0.002 0.000 0.290 163 V C -1.091 174.768 176.094 -0.392 0.000 1.030 163 V CA -0.482 61.718 62.300 -0.166 0.000 0.881 163 V CB 0.676 32.463 31.823 -0.061 0.000 0.983 163 V HN 0.496 nan 8.190 nan 0.000 0.445 164 Y N 5.217 125.474 120.300 -0.073 0.000 2.388 164 Y HA 0.451 4.999 4.550 -0.003 0.000 0.328 164 Y C -2.237 173.629 175.900 -0.056 0.000 0.963 164 Y CA -2.939 55.059 58.100 -0.170 0.000 1.240 164 Y CB 1.184 39.386 38.460 -0.431 0.000 1.118 164 Y HN 0.501 nan 8.280 nan 0.000 0.484 165 P HA -0.003 nan 4.420 nan 0.000 0.267 165 P C -0.195 177.148 177.300 0.071 0.000 1.201 165 P CA 0.059 63.188 63.100 0.047 0.000 0.775 165 P CB 0.717 32.429 31.700 0.019 0.000 0.854 166 A N 2.121 124.963 122.820 0.037 0.000 2.448 166 A HA 0.476 4.794 4.320 -0.002 0.000 0.239 166 A C 0.869 178.466 177.584 0.021 0.000 1.080 166 A CA 0.895 52.938 52.037 0.010 0.000 0.779 166 A CB -0.473 18.509 19.000 -0.030 0.000 1.026 166 A HN 0.676 nan 8.150 nan 0.000 0.499 167 T N -2.655 111.904 114.554 0.008 0.000 2.544 167 T HA 0.454 4.803 4.350 -0.002 0.000 0.231 167 T C 0.624 175.318 174.700 -0.009 0.000 0.794 167 T CA 0.444 62.555 62.100 0.018 0.000 1.261 167 T CB 0.535 69.438 68.868 0.058 0.000 1.525 167 T HN 0.457 nan 8.240 nan 0.000 0.477 168 S N -0.215 115.484 115.700 -0.001 0.000 2.578 168 S HA 0.470 4.939 4.470 -0.002 0.000 0.231 168 S C 0.319 174.910 174.600 -0.014 0.000 0.994 168 S CA -0.492 57.702 58.200 -0.009 0.000 0.956 168 S CB -0.016 63.185 63.200 0.002 0.000 0.870 168 S HN 0.466 nan 8.310 nan 0.000 0.494 172 K N 0.992 121.359 120.400 -0.054 0.000 2.511 172 K HA 0.313 4.632 4.320 -0.002 0.000 0.280 172 K C -0.539 176.109 176.600 0.081 0.000 1.008 172 K CA 0.257 56.566 56.287 0.037 0.000 1.050 172 K CB 0.049 32.568 32.500 0.032 0.000 0.889 172 K HN 0.340 nan 8.250 nan 0.000 0.484 173 L N 2.513 123.840 121.223 0.174 0.000 2.303 173 L HA 0.505 4.844 4.340 -0.002 0.000 0.256 173 L C -0.575 176.468 176.870 0.288 0.000 1.034 173 L CA -1.106 53.874 54.840 0.235 0.000 0.832 173 L CB 2.662 44.885 42.059 0.274 0.000 1.403 173 L HN 0.630 nan 8.230 nan 0.000 0.419 174 T N 1.767 116.508 114.554 0.312 0.000 3.011 174 T HA 0.560 4.909 4.350 -0.002 0.000 0.303 174 T C -0.674 174.243 174.700 0.361 0.000 0.997 174 T CA -0.282 61.998 62.100 0.300 0.000 1.007 174 T CB 1.230 70.214 68.868 0.194 0.000 1.017 174 T HN 0.232 nan 8.240 nan 0.000 0.443 175 I N 2.918 123.719 120.570 0.385 0.000 2.412 175 I HA 0.594 4.762 4.170 -0.002 0.000 0.296 175 I C -0.442 175.824 176.117 0.248 0.000 0.987 175 I CA -1.122 60.368 61.300 0.317 0.000 1.180 175 I CB 1.858 40.046 38.000 0.314 0.000 1.340 175 I HN 0.227 nan 8.210 nan 0.000 0.455 176 V N 6.872 126.916 119.914 0.217 0.000 2.448 176 V HA 0.427 4.546 4.120 -0.002 0.000 0.295 176 V C -0.213 175.930 176.094 0.082 0.000 1.025 176 V CA -0.619 61.779 62.300 0.164 0.000 0.859 176 V CB 2.173 34.129 31.823 0.222 0.000 0.988 176 V HN 0.406 nan 8.190 nan 0.000 0.431 177 V N 5.484 125.429 119.914 0.051 0.000 2.540 177 V HA 0.573 4.692 4.120 -0.002 0.000 0.302 177 V C -0.365 175.737 176.094 0.014 0.000 1.035 177 V CA -0.651 61.660 62.300 0.018 0.000 0.873 177 V CB 2.069 33.908 31.823 0.027 0.000 0.992 177 V HN 0.580 nan 8.190 nan 0.000 0.428 178 V N 2.873 122.791 119.914 0.007 0.000 2.495 178 V HA 0.393 4.512 4.120 -0.002 0.000 0.298 178 V C -0.342 175.781 176.094 0.048 0.000 1.031 178 V CA -0.602 61.705 62.300 0.011 0.000 0.871 178 V CB 1.997 33.796 31.823 -0.041 0.000 0.988 178 V HN 0.904 nan 8.190 nan 0.000 0.432 179 D N 3.293 123.752 120.400 0.098 0.000 2.352 179 D HA 0.079 4.717 4.640 -0.002 0.000 0.245 179 D C 1.428 177.870 176.300 0.237 0.000 1.224 179 D CA 0.237 54.325 54.000 0.146 0.000 0.879 179 D CB 1.751 42.643 40.800 0.154 0.000 1.057 179 D HN 0.765 nan 8.370 nan 0.000 0.491 180 T N 1.453 116.114 114.554 0.179 0.000 3.035 180 T HA 0.027 4.375 4.350 -0.002 0.000 0.268 180 T C 1.380 176.278 174.700 0.330 0.000 1.109 180 T CA 0.259 62.483 62.100 0.206 0.000 1.119 180 T CB -0.012 68.920 68.868 0.106 0.000 0.900 180 T HN 0.362 nan 8.240 nan 0.000 0.503 181 I N 4.316 125.026 120.570 0.233 0.000 2.352 181 I HA 0.280 4.449 4.170 -0.002 0.000 0.290 181 I C -2.078 174.078 176.117 0.064 0.000 1.036 181 I CA -2.860 58.531 61.300 0.151 0.000 1.336 181 I CB 1.213 39.270 38.000 0.094 0.000 1.407 181 I HN 0.048 nan 8.210 nan 0.000 0.497 182 P HA -0.007 nan 4.420 nan 0.000 0.269 182 P C 1.069 178.282 177.300 -0.145 0.000 1.209 182 P CA -0.064 62.812 63.100 -0.373 0.000 0.776 182 P CB 1.315 32.800 31.700 -0.358 0.000 0.876 183 V N 2.592 122.429 119.914 -0.129 0.000 2.317 183 V HA -0.243 3.876 4.120 -0.002 0.000 0.251 183 V C 2.187 178.267 176.094 -0.023 0.000 1.065 183 V CA 2.379 64.659 62.300 -0.034 0.000 1.049 183 V CB -1.162 30.656 31.823 -0.009 0.000 0.651 183 V HN 0.673 nan 8.190 nan 0.000 0.450 184 E N -0.486 119.690 120.200 -0.041 0.000 2.463 184 E HA -0.023 4.325 4.350 -0.002 0.000 0.191 184 E C 0.707 177.298 176.600 -0.015 0.000 1.083 184 E CA 0.245 56.632 56.400 -0.022 0.000 0.872 184 E CB 0.117 29.803 29.700 -0.024 0.000 0.966 184 E HN 0.449 nan 8.360 nan 0.000 0.491 185 L N 0.876 122.090 121.223 -0.015 0.000 3.218 185 L HA 0.295 4.633 4.340 -0.002 0.000 0.279 185 L C -0.630 176.246 176.870 0.010 0.000 1.287 185 L CA 0.027 54.866 54.840 -0.001 0.000 1.024 185 L CB -0.493 41.567 42.059 0.001 0.000 1.409 185 L HN 0.029 nan 8.230 nan 0.000 0.580 186 K N 0.000 120.407 120.400 0.011 0.000 2.780 186 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 186 K CA 0.000 56.299 56.287 0.019 0.000 0.838 186 K CB 0.000 32.514 32.500 0.023 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543