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 2o95_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPELAVQKVV VHPLVLLSVV DHFNRIGKVG NQKRVVGVLL GSWQKKVLDV DATA SEQUENCE SNSFAVPFDE DDKDDSVWFL DHDYLENMYG MFKKVNARER IVGWYHTGPK DATA SEQUENCE LHKNDIAINE LMKRYCPNSV LVIIDVKPKD XGLPTEAYIS VEEVHXXXXP DATA SEQUENCE TSKTFEHVTS EIGAEEAEEV GVEHLLRDIK D 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 P HA 0.426 nan 4.420 nan 0.000 0.277 2 P C -0.670 176.635 177.300 0.009 0.000 1.240 2 P CA -0.522 62.580 63.100 0.004 0.000 0.798 2 P CB 0.766 32.465 31.700 -0.001 0.000 0.979 3 E N 1.521 121.727 120.200 0.011 0.000 2.451 3 E HA 0.143 4.500 4.350 0.012 0.000 0.256 3 E C 0.004 176.616 176.600 0.021 0.000 1.294 3 E CA -0.836 55.575 56.400 0.017 0.000 1.005 3 E CB 0.127 29.837 29.700 0.017 0.000 0.990 3 E HN 0.322 nan 8.360 nan 0.000 0.505 4 L N 0.495 121.737 121.223 0.031 0.000 2.483 4 L HA -0.006 4.341 4.340 0.012 0.000 0.275 4 L C 1.330 178.221 176.870 0.035 0.000 1.220 4 L CA 0.147 55.011 54.840 0.040 0.000 0.833 4 L CB 0.258 42.350 42.059 0.056 0.000 1.102 4 L HN 0.803 nan 8.230 nan 0.000 0.490 5 A N 3.086 125.927 122.820 0.036 0.000 2.016 5 A HA 0.135 4.462 4.320 0.012 0.000 0.217 5 A C 0.673 178.297 177.584 0.067 0.000 1.162 5 A CA 0.593 52.641 52.037 0.019 0.000 0.662 5 A CB 0.102 19.091 19.000 -0.018 0.000 0.812 5 A HN 0.402 nan 8.150 nan 0.000 0.450 6 V N 0.860 120.836 119.914 0.103 0.000 2.444 6 V HA 0.253 4.380 4.120 0.012 0.000 0.294 6 V C 0.590 176.736 176.094 0.088 0.000 1.022 6 V CA -0.112 62.270 62.300 0.136 0.000 0.850 6 V CB 1.345 33.281 31.823 0.189 0.000 0.992 6 V HN 0.688 nan 8.190 nan 0.000 0.426 7 Q N 3.700 123.543 119.800 0.071 0.000 2.246 7 Q HA 0.371 4.718 4.340 0.012 0.000 0.222 7 Q C 0.314 176.329 176.000 0.025 0.000 0.851 7 Q CA -0.001 55.828 55.803 0.043 0.000 0.945 7 Q CB 1.170 29.928 28.738 0.035 0.000 1.122 7 Q HN 0.603 nan 8.270 nan 0.000 0.508 8 K N 0.408 120.826 120.400 0.030 0.000 2.557 8 K HA 0.456 4.783 4.320 0.012 0.000 0.261 8 K C -1.954 174.647 176.600 0.000 0.000 0.932 8 K CA -0.629 55.659 56.287 0.001 0.000 0.829 8 K CB 2.702 35.199 32.500 -0.006 0.000 1.358 8 K HN 0.002 nan 8.250 nan 0.000 0.430 9 V N 3.234 123.129 119.914 -0.033 0.000 2.444 9 V HA 0.404 4.531 4.120 0.012 0.000 0.294 9 V C -0.696 175.355 176.094 -0.072 0.000 1.022 9 V CA -0.906 61.365 62.300 -0.049 0.000 0.850 9 V CB 1.671 33.453 31.823 -0.068 0.000 0.992 9 V HN 0.499 nan 8.190 nan 0.000 0.426 10 V N 5.759 125.632 119.914 -0.068 0.000 2.334 10 V HA 0.404 4.531 4.120 0.012 0.000 0.281 10 V C -0.090 175.938 176.094 -0.110 0.000 1.016 10 V CA -0.539 61.695 62.300 -0.110 0.000 0.832 10 V CB 1.754 33.512 31.823 -0.108 0.000 0.999 10 V HN 0.624 nan 8.190 nan 0.000 0.439 11 V N 5.216 125.041 119.914 -0.149 0.000 2.394 11 V HA 0.364 4.491 4.120 0.012 0.000 0.282 11 V C 0.288 176.274 176.094 -0.180 0.000 1.031 11 V CA -0.703 61.529 62.300 -0.112 0.000 0.881 11 V CB 0.953 32.702 31.823 -0.123 0.000 0.982 11 V HN 0.761 nan 8.190 nan 0.000 0.451 12 H N 6.052 125.072 119.070 -0.083 0.000 2.629 12 H HA 0.134 4.688 4.556 -0.002 0.000 0.357 12 H C -1.530 173.756 175.328 -0.069 0.000 1.121 12 H CA -1.421 54.587 56.048 -0.068 0.000 1.406 12 H CB 1.638 31.366 29.762 -0.057 0.000 1.456 12 H HN 0.399 nan 8.280 nan 0.000 0.579 13 P HA -0.215 nan 4.420 nan 0.000 0.216 13 P C 1.777 179.074 177.300 -0.004 0.000 1.154 13 P CA 0.881 63.969 63.100 -0.020 0.000 0.865 13 P CB 0.157 31.849 31.700 -0.014 0.000 0.789 14 L N -0.588 120.650 121.223 0.025 0.000 2.042 14 L HA -0.147 4.200 4.340 0.012 0.000 0.210 14 L C 2.061 178.927 176.870 -0.006 0.000 1.076 14 L CA 1.954 56.801 54.840 0.013 0.000 0.749 14 L CB -1.348 40.720 42.059 0.016 0.000 0.893 14 L HN -0.173 nan 8.230 nan 0.000 0.432 15 V N -0.329 119.576 119.914 -0.015 0.000 2.295 15 V HA -0.270 3.858 4.120 0.012 0.000 0.246 15 V C 2.580 178.599 176.094 -0.125 0.000 1.049 15 V CA 1.823 64.078 62.300 -0.076 0.000 1.024 15 V CB -0.809 30.957 31.823 -0.094 0.000 0.648 15 V HN 0.568 nan 8.190 nan 0.000 0.447 16 L N -0.328 120.834 121.223 -0.103 0.000 2.046 16 L HA -0.124 4.223 4.340 0.012 0.000 0.208 16 L C 2.184 179.012 176.870 -0.070 0.000 1.077 16 L CA 1.888 56.661 54.840 -0.112 0.000 0.747 16 L CB -0.707 41.295 42.059 -0.095 0.000 0.896 16 L HN 0.286 nan 8.230 nan 0.000 0.432 17 L N -0.946 120.256 121.223 -0.036 0.000 2.017 17 L HA -0.167 4.180 4.340 0.012 0.000 0.208 17 L C 2.492 179.374 176.870 0.020 0.000 1.073 17 L CA 2.161 56.999 54.840 -0.003 0.000 0.745 17 L CB -0.877 41.186 42.059 0.006 0.000 0.894 17 L HN 0.331 nan 8.230 nan 0.000 0.432 18 S N -1.205 114.503 115.700 0.013 0.000 2.368 18 S HA -0.150 4.327 4.470 0.012 0.000 0.225 18 S C 1.955 176.599 174.600 0.074 0.000 1.030 18 S CA 1.414 59.644 58.200 0.051 0.000 0.999 18 S CB -0.481 62.742 63.200 0.039 0.000 0.844 18 S HN 0.344 nan 8.310 nan 0.000 0.459 19 V N 1.268 121.168 119.914 -0.024 0.000 2.379 19 V HA -0.077 4.050 4.120 0.012 0.000 0.245 19 V C 2.313 178.485 176.094 0.131 0.000 1.044 19 V CA 1.152 63.444 62.300 -0.013 0.000 1.036 19 V CB -0.606 31.030 31.823 -0.312 0.000 0.664 19 V HN 0.328 nan 8.190 nan 0.000 0.453 20 V N 0.528 120.480 119.914 0.062 0.000 2.307 20 V HA -0.291 3.837 4.120 0.012 0.000 0.245 20 V C 2.276 178.479 176.094 0.182 0.000 1.045 20 V CA 2.474 64.835 62.300 0.101 0.000 1.024 20 V CB -0.644 31.196 31.823 0.030 0.000 0.651 20 V HN 0.670 nan 8.190 nan 0.000 0.449 21 D N -0.688 119.798 120.400 0.143 0.000 2.104 21 D HA -0.276 4.371 4.640 0.012 0.000 0.194 21 D C 2.075 178.483 176.300 0.180 0.000 0.994 21 D CA 1.910 55.994 54.000 0.141 0.000 0.830 21 D CB -0.133 40.733 40.800 0.110 0.000 0.959 21 D HN 0.657 nan 8.370 nan 0.000 0.452 22 H N -1.114 118.039 119.070 0.139 0.000 2.321 22 H HA -0.146 4.413 4.556 0.006 0.000 0.300 22 H C 1.842 177.263 175.328 0.154 0.000 1.087 22 H CA 2.038 58.174 56.048 0.146 0.000 1.319 22 H CB -0.742 29.131 29.762 0.184 0.000 1.379 22 H HN 0.272 nan 8.280 nan 0.000 0.501 23 F N 1.156 121.151 119.950 0.075 0.000 2.091 23 F HA -0.271 4.259 4.527 0.005 0.000 0.299 23 F C 1.983 177.764 175.800 -0.032 0.000 1.103 23 F CA 1.931 59.938 58.000 0.012 0.000 1.228 23 F CB -0.348 38.709 39.000 0.096 0.000 0.984 23 F HN 0.222 nan 8.300 nan 0.000 0.477 24 N N 0.348 119.142 118.700 0.157 0.000 2.188 24 N HA -0.112 4.635 4.740 0.012 0.000 0.184 24 N C 1.923 177.388 175.510 -0.076 0.000 1.018 24 N CA 1.176 54.258 53.050 0.053 0.000 0.858 24 N CB -0.413 38.146 38.487 0.121 0.000 0.989 24 N HN 0.381 nan 8.380 nan 0.000 0.426 25 R N 0.740 121.193 120.500 -0.077 0.000 2.075 25 R HA 0.037 4.384 4.340 0.012 0.000 0.232 25 R C 2.327 178.532 176.300 -0.159 0.000 1.126 25 R CA 1.015 57.062 56.100 -0.088 0.000 0.963 25 R CB -0.362 29.912 30.300 -0.044 0.000 0.858 25 R HN 0.385 nan 8.270 nan 0.000 0.435 26 I N -2.517 117.883 120.570 -0.284 0.000 2.439 26 I HA 0.035 4.213 4.170 0.012 0.000 0.251 26 I C 2.137 178.092 176.117 -0.271 0.000 1.139 26 I CA 1.572 62.701 61.300 -0.284 0.000 1.438 26 I CB -0.848 36.935 38.000 -0.363 0.000 1.085 26 I HN 0.004 nan 8.210 nan 0.000 0.427 27 G N 2.189 110.769 108.800 -0.367 0.000 2.469 27 G HA2 -0.236 3.731 3.960 0.012 0.000 0.219 27 G HA3 -0.236 3.731 3.960 0.012 0.000 0.219 27 G C 1.681 176.492 174.900 -0.148 0.000 1.150 27 G CA 0.735 45.656 45.100 -0.299 0.000 0.763 27 G HN 0.406 nan 8.290 nan 0.000 0.561 28 K N 0.232 120.565 120.400 -0.112 0.000 2.283 28 K HA -0.020 4.307 4.320 0.012 0.000 0.202 28 K C 1.958 178.523 176.600 -0.057 0.000 1.048 28 K CA 1.222 57.471 56.287 -0.063 0.000 0.948 28 K CB -0.039 32.436 32.500 -0.042 0.000 0.742 28 K HN 0.486 nan 8.250 nan 0.000 0.458 29 V N -2.992 116.878 119.914 -0.074 0.000 3.177 29 V HA 0.440 4.567 4.120 0.012 0.000 0.342 29 V C 0.690 176.750 176.094 -0.056 0.000 1.379 29 V CA 0.073 62.341 62.300 -0.054 0.000 1.191 29 V CB -0.158 31.637 31.823 -0.046 0.000 1.167 29 V HN 0.338 nan 8.190 nan 0.000 0.471 30 G N 0.908 109.668 108.800 -0.068 0.000 2.132 30 G HA2 -0.284 3.684 3.960 0.012 0.000 0.228 30 G HA3 -0.284 3.684 3.960 0.012 0.000 0.228 30 G C 0.116 174.975 174.900 -0.068 0.000 1.000 30 G CA 0.244 45.311 45.100 -0.055 0.000 0.693 30 G HN 0.836 nan 8.290 nan 0.000 0.515 31 N N -0.080 118.549 118.700 -0.118 0.000 2.454 31 N HA 0.115 4.862 4.740 0.012 0.000 0.260 31 N C 0.829 176.281 175.510 -0.098 0.000 1.218 31 N CA 0.320 53.293 53.050 -0.129 0.000 0.904 31 N CB 0.398 38.739 38.487 -0.242 0.000 1.065 31 N HN 0.213 nan 8.380 nan 0.000 0.462 32 Q N 2.005 121.789 119.800 -0.027 0.000 2.217 32 Q HA 0.248 4.595 4.340 0.012 0.000 0.217 32 Q C -0.402 175.643 176.000 0.075 0.000 0.844 32 Q CA 0.452 56.268 55.803 0.021 0.000 0.957 32 Q CB 0.740 29.496 28.738 0.029 0.000 1.127 32 Q HN 0.578 nan 8.270 nan 0.000 0.503 33 K N 0.762 121.215 120.400 0.089 0.000 2.509 33 K HA 0.393 4.720 4.320 0.012 0.000 0.266 33 K C -0.456 176.293 176.600 0.247 0.000 0.987 33 K CA -0.906 55.477 56.287 0.160 0.000 0.868 33 K CB 2.433 35.019 32.500 0.144 0.000 1.421 33 K HN 0.025 nan 8.250 nan 0.000 0.444 34 R N 0.047 120.696 120.500 0.248 0.000 2.758 34 R HA 0.126 4.473 4.340 0.012 0.000 0.263 34 R C -0.488 175.955 176.300 0.239 0.000 1.010 34 R CA -0.378 55.876 56.100 0.256 0.000 1.114 34 R CB 0.046 30.367 30.300 0.034 0.000 0.985 34 R HN 0.109 nan 8.270 nan 0.000 0.439 35 V N 3.157 123.258 119.914 0.312 0.000 2.539 35 V HA 0.319 4.446 4.120 0.012 0.000 0.292 35 V C -0.067 176.035 176.094 0.014 0.000 1.045 35 V CA -0.688 61.767 62.300 0.259 0.000 0.945 35 V CB 1.726 33.846 31.823 0.495 0.000 0.993 35 V HN 0.593 nan 8.190 nan 0.000 0.464 36 V N 3.402 123.197 119.914 -0.198 0.000 2.680 36 V HA 0.979 5.106 4.120 0.012 0.000 0.309 36 V C 0.473 176.191 176.094 -0.626 0.000 1.052 36 V CA 0.088 62.093 62.300 -0.491 0.000 0.908 36 V CB 1.600 32.946 31.823 -0.795 0.000 1.001 36 V HN 1.063 nan 8.190 nan 0.000 0.431 37 G N 2.264 110.369 108.800 -1.158 0.000 2.749 37 G HA2 0.665 4.632 3.960 0.012 0.000 0.300 37 G HA3 0.665 4.632 3.960 0.012 0.000 0.300 37 G C -1.818 172.700 174.900 -0.637 0.000 1.352 37 G CA -0.520 44.018 45.100 -0.936 0.000 0.789 37 G HN 0.527 nan 8.290 nan 0.000 0.509 38 V N 0.266 119.871 119.914 -0.515 0.000 2.667 38 V HA 0.603 4.730 4.120 0.012 0.000 0.308 38 V C -0.192 175.752 176.094 -0.249 0.000 1.048 38 V CA -0.601 61.425 62.300 -0.457 0.000 0.928 38 V CB 1.561 32.791 31.823 -0.989 0.000 1.004 38 V HN 0.563 nan 8.190 nan 0.000 0.444 39 L N 4.863 126.043 121.223 -0.071 0.000 2.325 39 L HA 0.667 5.015 4.340 0.012 0.000 0.278 39 L C -0.830 176.006 176.870 -0.057 0.000 1.023 39 L CA -0.488 54.336 54.840 -0.026 0.000 0.811 39 L CB 1.643 43.701 42.059 -0.001 0.000 1.249 39 L HN 0.377 nan 8.230 nan 0.000 0.431 40 L N 1.558 122.775 121.223 -0.010 0.000 2.370 40 L HA 0.951 5.298 4.340 0.012 0.000 0.266 40 L C 0.232 177.069 176.870 -0.055 0.000 1.002 40 L CA -0.384 54.470 54.840 0.024 0.000 0.818 40 L CB 2.052 44.245 42.059 0.223 0.000 1.325 40 L HN 0.808 nan 8.230 nan 0.000 0.418 41 G N 0.684 109.399 108.800 -0.142 0.000 2.393 41 G HA2 0.528 4.495 3.960 0.012 0.000 0.264 41 G HA3 0.528 4.495 3.960 0.012 0.000 0.264 41 G C -1.596 173.113 174.900 -0.319 0.000 1.221 41 G CA 0.229 45.201 45.100 -0.213 0.000 0.912 41 G HN 0.754 nan 8.290 nan 0.000 0.483 42 S N -1.368 114.103 115.700 -0.382 0.000 2.607 42 S HA 0.801 5.279 4.470 0.012 0.000 0.273 42 S C -1.763 172.658 174.600 -0.298 0.000 1.148 42 S CA -0.805 57.224 58.200 -0.286 0.000 0.833 42 S CB 1.968 65.143 63.200 -0.040 0.000 1.130 42 S HN 0.840 nan 8.310 nan 0.000 0.470 43 W N 0.823 122.149 121.300 0.044 0.000 2.702 43 W HA 0.401 5.074 4.660 0.022 0.000 0.331 43 W C -0.081 176.458 176.519 0.034 0.000 1.049 43 W CA -0.598 56.770 57.345 0.039 0.000 1.230 43 W CB 2.136 31.618 29.460 0.037 0.000 1.408 43 W HN 0.880 nan 8.180 nan 0.000 0.492 44 Q N 1.493 121.435 119.800 0.237 0.000 2.642 44 Q HA 0.149 4.496 4.340 0.012 0.000 0.202 44 Q C 0.158 176.235 176.000 0.129 0.000 0.845 44 Q CA 0.492 56.388 55.803 0.153 0.000 0.873 44 Q CB 0.499 29.296 28.738 0.098 0.000 1.190 44 Q HN 0.161 nan 8.270 nan 0.000 0.642 45 K N 0.737 121.204 120.400 0.112 0.000 2.954 45 K HA 0.311 4.638 4.320 0.012 0.000 0.171 45 K C -1.078 175.569 176.600 0.079 0.000 1.079 45 K CA -0.111 56.223 56.287 0.080 0.000 0.908 45 K CB 0.432 32.965 32.500 0.055 0.000 1.142 45 K HN 0.162 nan 8.250 nan 0.000 0.613 46 K N -1.279 119.181 120.400 0.100 0.000 3.274 46 K HA -0.186 4.141 4.320 0.012 0.000 0.305 46 K C -0.403 176.270 176.600 0.122 0.000 1.225 46 K CA 0.837 57.187 56.287 0.106 0.000 0.904 46 K CB -1.758 30.781 32.500 0.064 0.000 1.227 46 K HN 0.136 nan 8.250 nan 0.000 0.453 47 V N 1.965 121.954 119.914 0.125 0.000 2.350 47 V HA 0.269 4.396 4.120 0.012 0.000 0.276 47 V C 0.008 176.172 176.094 0.115 0.000 1.028 47 V CA -0.848 61.510 62.300 0.097 0.000 0.860 47 V CB 1.342 33.199 31.823 0.057 0.000 0.990 47 V HN 0.169 nan 8.190 nan 0.000 0.453 48 L N 4.616 125.881 121.223 0.071 0.000 2.290 48 L HA 0.524 4.871 4.340 0.012 0.000 0.284 48 L C -0.255 176.569 176.870 -0.076 0.000 1.078 48 L CA 0.289 55.096 54.840 -0.054 0.000 0.815 48 L CB 1.100 43.117 42.059 -0.070 0.000 1.162 48 L HN 0.737 nan 8.230 nan 0.000 0.435 49 D N 3.642 123.974 120.400 -0.113 0.000 2.373 49 D HA 0.353 5.000 4.640 0.012 0.000 0.227 49 D C -1.111 175.148 176.300 -0.070 0.000 1.091 49 D CA -0.296 53.694 54.000 -0.017 0.000 0.840 49 D CB 1.120 41.934 40.800 0.022 0.000 1.060 49 D HN 0.342 nan 8.370 nan 0.000 0.502 50 V N 4.163 124.087 119.914 0.018 0.000 2.334 50 V HA 0.177 4.305 4.120 0.012 0.000 0.267 50 V C 1.101 177.234 176.094 0.065 0.000 1.040 50 V CA -0.075 62.213 62.300 -0.020 0.000 0.866 50 V CB 0.903 32.695 31.823 -0.052 0.000 1.019 50 V HN 0.765 nan 8.190 nan 0.000 0.468 51 S N 2.818 118.489 115.700 -0.049 0.000 2.512 51 S HA 0.271 4.749 4.470 0.012 0.000 0.216 51 S C 0.551 175.129 174.600 -0.037 0.000 1.006 51 S CA -0.209 57.915 58.200 -0.127 0.000 0.915 51 S CB 0.241 63.274 63.200 -0.278 0.000 0.824 51 S HN 0.608 nan 8.310 nan 0.000 0.497 52 N N 0.411 119.123 118.700 0.021 0.000 3.020 52 N HA 0.620 5.367 4.740 0.012 0.000 0.248 52 N C -1.870 173.720 175.510 0.133 0.000 1.480 52 N CA 0.244 53.356 53.050 0.104 0.000 0.874 52 N CB 2.047 40.641 38.487 0.179 0.000 1.433 52 N HN 0.342 nan 8.380 nan 0.000 0.530 53 S N -0.476 115.371 115.700 0.246 0.000 2.595 53 S HA 0.809 5.286 4.470 0.012 0.000 0.270 53 S C -1.795 173.028 174.600 0.372 0.000 1.145 53 S CA -0.942 57.358 58.200 0.167 0.000 0.825 53 S CB 0.766 63.958 63.200 -0.014 0.000 1.107 53 S HN 0.617 nan 8.310 nan 0.000 0.461 54 F N -0.903 119.211 119.950 0.274 0.000 2.665 54 F HA 0.920 5.451 4.527 0.006 0.000 0.308 54 F C -0.345 175.558 175.800 0.172 0.000 1.112 54 F CA -1.006 57.101 58.000 0.177 0.000 0.972 54 F CB 0.873 39.856 39.000 -0.028 0.000 1.295 54 F HN 0.928 nan 8.300 nan 0.000 0.440 55 A N 1.684 124.673 122.820 0.282 0.000 2.351 55 A HA 0.772 5.100 4.320 0.012 0.000 0.257 55 A C -0.332 177.346 177.584 0.156 0.000 1.087 55 A CA -0.074 52.002 52.037 0.066 0.000 0.798 55 A CB 0.829 19.682 19.000 -0.245 0.000 1.033 55 A HN 1.761 nan 8.150 nan 0.000 0.488 56 V N -1.344 118.555 119.914 -0.025 0.000 2.823 56 V HA 0.677 4.805 4.120 0.012 0.000 0.312 56 V C -3.043 172.928 176.094 -0.204 0.000 1.072 56 V CA -2.767 59.428 62.300 -0.175 0.000 0.937 56 V CB 1.474 33.285 31.823 -0.019 0.000 1.013 56 V HN 0.665 nan 8.190 nan 0.000 0.430 57 P HA 0.293 nan 4.420 nan 0.000 0.263 57 P C -1.210 176.141 177.300 0.085 0.000 1.195 57 P CA 0.638 63.660 63.100 -0.131 0.000 0.762 57 P CB -0.118 31.468 31.700 -0.190 0.000 0.799 58 F N 2.980 122.925 119.950 -0.007 0.000 2.588 58 F HA 0.416 4.952 4.527 0.015 0.000 0.314 58 F C -1.447 174.411 175.800 0.098 0.000 1.134 58 F CA -0.565 57.462 58.000 0.044 0.000 0.961 58 F CB 1.829 40.822 39.000 -0.012 0.000 1.239 58 F HN 0.159 nan 8.300 nan 0.000 0.448 59 D N 4.442 124.472 120.400 -0.617 0.000 2.738 59 D HA 0.348 4.995 4.640 0.012 0.000 0.237 59 D C -1.452 174.479 176.300 -0.615 0.000 1.123 59 D CA -0.254 53.500 54.000 -0.409 0.000 0.856 59 D CB 2.614 43.337 40.800 -0.127 0.000 1.552 59 D HN 0.739 nan 8.370 nan 0.000 0.480 60 E N 0.373 120.407 120.200 -0.277 0.000 2.343 60 E HA 0.258 4.616 4.350 0.012 0.000 0.278 60 E C -1.328 175.288 176.600 0.025 0.000 0.910 60 E CA -0.902 55.450 56.400 -0.079 0.000 0.757 60 E CB 2.532 32.264 29.700 0.053 0.000 1.218 60 E HN 0.165 nan 8.360 nan 0.000 0.435 61 D N 2.331 122.768 120.400 0.060 0.000 2.351 61 D HA -0.024 4.623 4.640 0.012 0.000 0.251 61 D C 0.099 176.444 176.300 0.076 0.000 1.137 61 D CA -0.115 53.917 54.000 0.053 0.000 0.879 61 D CB 1.131 41.958 40.800 0.046 0.000 1.181 61 D HN 0.594 nan 8.370 nan 0.000 0.448 62 D N 3.016 123.454 120.400 0.064 0.000 2.349 62 D HA -0.086 4.561 4.640 0.012 0.000 0.224 62 D C 0.781 177.117 176.300 0.060 0.000 1.029 62 D CA 0.496 54.539 54.000 0.072 0.000 0.879 62 D CB 0.300 41.138 40.800 0.063 0.000 0.906 62 D HN 0.192 nan 8.370 nan 0.000 0.528 63 K N -0.355 120.076 120.400 0.052 0.000 2.313 63 K HA 0.103 4.430 4.320 0.012 0.000 0.197 63 K C -0.010 176.620 176.600 0.049 0.000 1.061 63 K CA 0.354 56.666 56.287 0.043 0.000 0.980 63 K CB 0.662 33.181 32.500 0.032 0.000 0.888 63 K HN 0.126 nan 8.250 nan 0.000 0.502 64 D N 1.528 121.964 120.400 0.061 0.000 2.323 64 D HA 0.009 4.656 4.640 0.012 0.000 0.242 64 D C -0.412 175.951 176.300 0.105 0.000 1.347 64 D CA -0.276 53.767 54.000 0.071 0.000 0.988 64 D CB 0.787 41.620 40.800 0.056 0.000 1.314 64 D HN -0.033 nan 8.370 nan 0.000 0.564 65 D N 1.355 121.834 120.400 0.131 0.000 2.352 65 D HA -0.118 4.530 4.640 0.012 0.000 0.232 65 D C 1.144 177.617 176.300 0.288 0.000 1.055 65 D CA 0.349 54.464 54.000 0.192 0.000 0.891 65 D CB -0.105 40.808 40.800 0.189 0.000 0.897 65 D HN 0.198 nan 8.370 nan 0.000 0.529 66 S N -0.675 115.168 115.700 0.237 0.000 2.474 66 S HA -0.045 4.432 4.470 0.012 0.000 0.235 66 S C 0.949 175.698 174.600 0.248 0.000 0.997 66 S CA -0.105 58.265 58.200 0.284 0.000 0.949 66 S CB -0.441 62.853 63.200 0.156 0.000 0.766 66 S HN 0.092 nan 8.310 nan 0.000 0.517 67 V N 4.588 124.609 119.914 0.179 0.000 2.334 67 V HA 0.500 4.627 4.120 0.012 0.000 0.267 67 V C -0.203 175.978 176.094 0.145 0.000 1.040 67 V CA -0.702 61.637 62.300 0.066 0.000 0.866 67 V CB -0.378 31.461 31.823 0.028 0.000 1.019 67 V HN 0.677 nan 8.190 nan 0.000 0.468 68 W N 5.404 126.683 121.300 -0.034 0.000 3.248 68 W HA 0.713 5.381 4.660 0.013 0.000 0.311 68 W C -2.474 174.023 176.519 -0.035 0.000 1.258 68 W CA -1.556 55.705 57.345 -0.140 0.000 1.191 68 W CB 1.525 30.915 29.460 -0.116 0.000 1.389 68 W HN 0.408 nan 8.180 nan 0.000 0.561 69 F N 4.921 124.775 119.950 -0.161 0.000 2.596 69 F HA 0.713 5.248 4.527 0.013 0.000 0.311 69 F C -1.397 174.449 175.800 0.077 0.000 1.116 69 F CA -1.116 56.785 58.000 -0.163 0.000 0.957 69 F CB 1.601 40.483 39.000 -0.196 0.000 1.250 69 F HN 0.486 nan 8.300 nan 0.000 0.444 70 L N 2.283 123.205 121.223 -0.501 0.000 2.388 70 L HA 0.679 5.027 4.340 0.012 0.000 0.264 70 L C -1.667 174.600 176.870 -1.005 0.000 0.998 70 L CA -1.010 53.575 54.840 -0.425 0.000 0.817 70 L CB 2.313 44.478 42.059 0.177 0.000 1.338 70 L HN 0.566 nan 8.230 nan 0.000 0.414 71 D N 0.378 120.473 120.400 -0.509 0.000 2.393 71 D HA 0.105 4.753 4.640 0.012 0.000 0.232 71 D C 0.904 177.176 176.300 -0.047 0.000 1.192 71 D CA -0.212 53.650 54.000 -0.231 0.000 0.882 71 D CB 0.752 41.669 40.800 0.194 0.000 1.038 71 D HN 0.829 nan 8.370 nan 0.000 0.499 72 H N 0.524 119.568 119.070 -0.044 0.000 2.456 72 H HA -0.116 4.447 4.556 0.012 0.000 0.296 72 H C 0.602 175.993 175.328 0.106 0.000 1.079 72 H CA 1.167 57.255 56.048 0.068 0.000 1.322 72 H CB 0.075 29.946 29.762 0.181 0.000 1.388 72 H HN 0.220 nan 8.280 nan 0.000 0.538 73 D N 0.270 120.405 120.400 -0.441 0.000 2.117 73 D HA -0.209 4.438 4.640 0.012 0.000 0.197 73 D C 1.829 178.108 176.300 -0.036 0.000 0.987 73 D CA 1.438 55.303 54.000 -0.224 0.000 0.829 73 D CB -0.493 40.190 40.800 -0.195 0.000 0.961 73 D HN 0.533 nan 8.370 nan 0.000 0.460 74 Y N 1.813 122.063 120.300 -0.083 0.000 2.163 74 Y HA -0.218 4.338 4.550 0.009 0.000 0.288 74 Y C 2.269 178.127 175.900 -0.070 0.000 1.136 74 Y CA 1.135 59.202 58.100 -0.056 0.000 1.147 74 Y CB -0.167 38.291 38.460 -0.003 0.000 0.987 74 Y HN -0.048 nan 8.280 nan 0.000 0.509 75 L N 0.529 121.905 121.223 0.254 0.000 2.046 75 L HA -0.128 4.220 4.340 0.012 0.000 0.208 75 L C 1.700 178.589 176.870 0.031 0.000 1.077 75 L CA 1.968 56.956 54.840 0.245 0.000 0.747 75 L CB -1.291 40.853 42.059 0.142 0.000 0.896 75 L HN 0.276 nan 8.230 nan 0.000 0.432 76 E N 0.039 120.225 120.200 -0.023 0.000 2.072 76 E HA -0.165 4.193 4.350 0.012 0.000 0.191 76 E C 1.952 178.544 176.600 -0.013 0.000 0.985 76 E CA 1.110 57.530 56.400 0.033 0.000 0.801 76 E CB -0.204 29.571 29.700 0.125 0.000 0.750 76 E HN 0.565 nan 8.360 nan 0.000 0.452 77 N N 0.649 119.276 118.700 -0.121 0.000 2.084 77 N HA -0.168 4.579 4.740 0.012 0.000 0.190 77 N C 1.750 177.048 175.510 -0.353 0.000 1.030 77 N CA 1.099 54.022 53.050 -0.211 0.000 0.849 77 N CB -0.226 38.113 38.487 -0.247 0.000 1.012 77 N HN 0.106 nan 8.380 nan 0.000 0.423 78 M N -0.106 119.137 119.600 -0.595 0.000 2.132 78 M HA -0.115 4.372 4.480 0.012 0.000 0.263 78 M C 1.916 177.693 176.300 -0.873 0.000 1.065 78 M CA 1.235 55.962 55.300 -0.955 0.000 1.122 78 M CB -0.824 30.808 32.600 -1.612 0.000 1.365 78 M HN 0.193 nan 8.290 nan 0.000 0.411 79 Y N 0.211 120.125 120.300 -0.644 0.000 2.128 79 Y HA -0.065 4.491 4.550 0.009 0.000 0.284 79 Y C 2.114 177.965 175.900 -0.081 0.000 1.154 79 Y CA 2.083 60.048 58.100 -0.226 0.000 1.149 79 Y CB -1.106 37.366 38.460 0.020 0.000 0.976 79 Y HN 0.281 nan 8.280 nan 0.000 0.505 80 G N 0.027 108.691 108.800 -0.227 0.000 2.442 80 G HA2 -0.292 3.675 3.960 0.012 0.000 0.219 80 G HA3 -0.292 3.675 3.960 0.012 0.000 0.219 80 G C 1.677 176.464 174.900 -0.189 0.000 1.141 80 G CA 1.268 46.240 45.100 -0.214 0.000 0.763 80 G HN 0.470 nan 8.290 nan 0.000 0.554 81 M N -0.703 118.797 119.600 -0.166 0.000 2.200 81 M HA 0.168 4.656 4.480 0.012 0.000 0.265 81 M C 2.350 178.687 176.300 0.063 0.000 1.066 81 M CA 0.836 56.093 55.300 -0.072 0.000 1.127 81 M CB -0.246 32.298 32.600 -0.092 0.000 1.379 81 M HN 0.282 nan 8.290 nan 0.000 0.420 82 F N 0.519 120.324 119.950 -0.243 0.000 2.126 82 F HA -0.291 4.243 4.527 0.012 0.000 0.299 82 F C 2.581 178.257 175.800 -0.206 0.000 1.096 82 F CA 0.972 58.863 58.000 -0.182 0.000 1.255 82 F CB -0.238 38.697 39.000 -0.108 0.000 0.997 82 F HN 0.115 nan 8.300 nan 0.000 0.479 83 K N 1.026 121.340 120.400 -0.144 0.000 2.211 83 K HA -0.202 4.125 4.320 0.012 0.000 0.204 83 K C 1.646 178.188 176.600 -0.097 0.000 1.047 83 K CA 1.279 57.449 56.287 -0.196 0.000 0.935 83 K CB -0.046 32.235 32.500 -0.365 0.000 0.728 83 K HN 0.177 nan 8.250 nan 0.000 0.452 84 K N -0.480 119.873 120.400 -0.078 0.000 2.439 84 K HA -0.047 4.280 4.320 0.012 0.000 0.197 84 K C 1.401 177.971 176.600 -0.051 0.000 1.041 84 K CA 0.552 56.807 56.287 -0.054 0.000 0.970 84 K CB 0.437 32.910 32.500 -0.046 0.000 0.773 84 K HN -0.000 nan 8.250 nan 0.000 0.479 85 V N -0.081 119.794 119.914 -0.064 0.000 3.431 85 V HA 0.074 4.201 4.120 0.012 0.000 0.255 85 V C -0.462 175.577 176.094 -0.092 0.000 1.403 85 V CA 0.024 62.276 62.300 -0.079 0.000 1.101 85 V CB 0.480 32.245 31.823 -0.097 0.000 0.891 85 V HN 0.176 nan 8.190 nan 0.000 0.446 86 N N 0.956 119.600 118.700 -0.094 0.000 2.489 86 N HA 0.598 5.346 4.740 0.012 0.000 0.284 86 N C 0.005 175.487 175.510 -0.046 0.000 1.158 86 N CA 0.301 53.296 53.050 -0.092 0.000 0.965 86 N CB 1.463 39.887 38.487 -0.105 0.000 1.195 86 N HN 0.292 nan 8.380 nan 0.000 0.506 87 A N 0.914 123.710 122.820 -0.041 0.000 2.520 87 A HA 0.024 4.351 4.320 0.012 0.000 0.235 87 A C 0.805 178.394 177.584 0.008 0.000 1.065 87 A CA -0.201 51.826 52.037 -0.018 0.000 0.764 87 A CB 0.008 18.992 19.000 -0.026 0.000 1.002 87 A HN 0.679 nan 8.150 nan 0.000 0.502 88 R N 1.618 122.135 120.500 0.028 0.000 2.486 88 R HA -0.045 4.303 4.340 0.012 0.000 0.304 88 R C -0.220 176.129 176.300 0.082 0.000 0.913 88 R CA 1.452 57.592 56.100 0.065 0.000 1.124 88 R CB -0.096 30.247 30.300 0.072 0.000 0.891 88 R HN 0.880 nan 8.270 nan 0.000 0.410 89 E N 4.470 124.755 120.200 0.140 0.000 2.413 89 E HA 0.495 4.852 4.350 0.012 0.000 0.277 89 E C -1.087 175.682 176.600 0.282 0.000 0.958 89 E CA -1.245 55.245 56.400 0.149 0.000 0.779 89 E CB 1.661 31.452 29.700 0.151 0.000 1.278 89 E HN 0.412 nan 8.360 nan 0.000 0.456 90 R N 1.133 121.741 120.500 0.180 0.000 2.854 90 R HA 0.490 4.837 4.340 0.012 0.000 0.271 90 R C -0.080 176.224 176.300 0.007 0.000 0.996 90 R CA -1.108 55.099 56.100 0.178 0.000 0.961 90 R CB 1.374 31.814 30.300 0.232 0.000 1.182 90 R HN 0.629 nan 8.270 nan 0.000 0.479 91 I N 2.380 122.856 120.570 -0.155 0.000 2.742 91 I HA -0.122 4.055 4.170 0.012 0.000 0.287 91 I C 1.597 177.731 176.117 0.028 0.000 1.186 91 I CA 0.367 61.598 61.300 -0.114 0.000 1.417 91 I CB 0.342 38.227 38.000 -0.191 0.000 1.377 91 I HN 0.424 nan 8.210 nan 0.000 0.556 92 V N 2.570 122.454 119.914 -0.051 0.000 3.502 92 V HA 0.692 4.819 4.120 0.012 0.000 0.288 92 V C 0.635 176.798 176.094 0.115 0.000 1.461 92 V CA 0.565 62.829 62.300 -0.060 0.000 1.029 92 V CB -0.088 31.400 31.823 -0.558 0.000 0.843 92 V HN 0.978 nan 8.190 nan 0.000 0.438 93 G N -0.380 108.493 108.800 0.121 0.000 2.441 93 G HA2 0.347 4.314 3.960 0.012 0.000 0.222 93 G HA3 0.347 4.314 3.960 0.012 0.000 0.222 93 G C -1.871 173.184 174.900 0.259 0.000 1.254 93 G CA -0.072 45.169 45.100 0.237 0.000 0.959 93 G HN 1.028 nan 8.290 nan 0.000 0.474 94 W N -0.866 120.407 121.300 -0.045 0.000 3.005 94 W HA 0.762 5.429 4.660 0.013 0.000 0.343 94 W C -1.783 174.706 176.519 -0.050 0.000 1.243 94 W CA -1.429 55.851 57.345 -0.109 0.000 1.186 94 W CB 0.423 29.774 29.460 -0.181 0.000 1.453 94 W HN 1.193 nan 8.180 nan 0.000 0.575 95 Y N -0.015 120.199 120.300 -0.143 0.000 2.609 95 Y HA 0.802 5.371 4.550 0.031 0.000 0.342 95 Y C -1.029 174.752 175.900 -0.198 0.000 1.058 95 Y CA -1.302 56.578 58.100 -0.367 0.000 1.055 95 Y CB 1.719 40.030 38.460 -0.248 0.000 1.292 95 Y HN 0.761 nan 8.280 nan 0.000 0.476 96 H N -2.707 116.251 119.070 -0.187 0.000 3.017 96 H HA 0.450 5.014 4.556 0.013 0.000 0.346 96 H C -0.259 175.047 175.328 -0.036 0.000 1.286 96 H CA -0.534 55.420 56.048 -0.157 0.000 1.120 96 H CB 1.455 31.031 29.762 -0.311 0.000 1.860 96 H HN 0.706 nan 8.280 nan 0.000 0.542 97 T N -1.620 113.043 114.554 0.181 0.000 3.107 97 T HA 0.429 4.786 4.350 0.012 0.000 0.249 97 T C 1.338 176.056 174.700 0.030 0.000 1.096 97 T CA 0.442 62.548 62.100 0.011 0.000 1.012 97 T CB -0.685 68.116 68.868 -0.113 0.000 0.977 97 T HN 1.395 nan 8.240 nan 0.000 0.527 98 G N 2.854 111.844 108.800 0.317 0.000 2.531 98 G HA2 -0.263 3.704 3.960 0.012 0.000 0.274 98 G HA3 -0.263 3.704 3.960 0.012 0.000 0.274 98 G C -1.417 173.616 174.900 0.222 0.000 1.159 98 G CA 0.044 45.323 45.100 0.299 0.000 0.969 98 G HN 0.383 nan 8.290 nan 0.000 0.554 99 P HA 0.089 nan 4.420 nan 0.000 0.225 99 P C 0.634 177.981 177.300 0.079 0.000 1.148 99 P CA 1.479 64.612 63.100 0.055 0.000 0.779 99 P CB 0.044 31.761 31.700 0.027 0.000 0.780 100 K N -0.942 119.541 120.400 0.139 0.000 2.395 100 K HA 0.448 4.775 4.320 0.012 0.000 0.245 100 K C -0.101 176.616 176.600 0.194 0.000 1.017 100 K CA -1.280 55.070 56.287 0.105 0.000 0.852 100 K CB 1.448 33.971 32.500 0.039 0.000 1.311 100 K HN -0.148 nan 8.250 nan 0.000 0.452 101 L N 2.319 123.563 121.223 0.036 0.000 2.525 101 L HA -0.014 4.334 4.340 0.012 0.000 0.278 101 L C -0.043 176.877 176.870 0.083 0.000 1.218 101 L CA 0.464 55.306 54.840 0.004 0.000 0.878 101 L CB -0.250 41.690 42.059 -0.199 0.000 1.127 101 L HN 0.428 nan 8.230 nan 0.000 0.492 102 H N 1.754 120.790 119.070 -0.057 0.000 2.533 102 H HA 0.257 4.821 4.556 0.013 0.000 0.343 102 H C 0.438 175.766 175.328 0.000 0.000 1.160 102 H CA -0.709 55.309 56.048 -0.051 0.000 1.218 102 H CB 1.364 31.048 29.762 -0.130 0.000 1.566 102 H HN 0.384 nan 8.280 nan 0.000 0.522 103 K N 0.860 121.322 120.400 0.103 0.000 2.103 103 K HA -0.157 4.170 4.320 0.012 0.000 0.207 103 K C 0.948 177.607 176.600 0.099 0.000 1.048 103 K CA 1.630 57.970 56.287 0.089 0.000 0.930 103 K CB 0.056 32.598 32.500 0.070 0.000 0.716 103 K HN 0.583 nan 8.250 nan 0.000 0.444 104 N N 0.504 119.252 118.700 0.080 0.000 2.398 104 N HA -0.082 4.666 4.740 0.012 0.000 0.188 104 N C 0.523 175.966 175.510 -0.112 0.000 1.122 104 N CA 0.632 53.666 53.050 -0.027 0.000 0.866 104 N CB 0.110 38.507 38.487 -0.150 0.000 0.970 104 N HN 0.032 nan 8.380 nan 0.000 0.462 105 D N 1.011 121.468 120.400 0.094 0.000 2.144 105 D HA -0.041 4.606 4.640 0.012 0.000 0.200 105 D C 1.830 178.421 176.300 0.486 0.000 0.978 105 D CA 0.473 54.673 54.000 0.333 0.000 0.833 105 D CB 0.120 41.162 40.800 0.403 0.000 0.961 105 D HN 0.213 nan 8.370 nan 0.000 0.470 106 I N 1.191 121.949 120.570 0.313 0.000 2.208 106 I HA -0.232 3.945 4.170 0.012 0.000 0.245 106 I C 2.389 178.530 176.117 0.039 0.000 1.097 106 I CA 0.822 62.135 61.300 0.021 0.000 1.363 106 I CB -1.035 36.875 38.000 -0.149 0.000 1.051 106 I HN -0.097 nan 8.210 nan 0.000 0.413 107 A N 1.061 123.913 122.820 0.053 0.000 1.873 107 A HA -0.151 4.177 4.320 0.012 0.000 0.215 107 A C 2.333 179.959 177.584 0.070 0.000 1.186 107 A CA 1.228 53.361 52.037 0.159 0.000 0.616 107 A CB -0.740 18.510 19.000 0.417 0.000 0.823 107 A HN 0.364 nan 8.150 nan 0.000 0.442 108 I N -0.019 120.264 120.570 -0.479 0.000 2.208 108 I HA -0.303 3.874 4.170 0.012 0.000 0.245 108 I C 2.396 178.115 176.117 -0.662 0.000 1.097 108 I CA 1.839 62.585 61.300 -0.924 0.000 1.363 108 I CB -0.505 36.612 38.000 -1.472 0.000 1.051 108 I HN 0.434 nan 8.210 nan 0.000 0.413 109 N N 0.676 119.179 118.700 -0.329 0.000 2.166 109 N HA -0.209 4.538 4.740 0.012 0.000 0.186 109 N C 1.808 177.318 175.510 -0.000 0.000 1.019 109 N CA 1.202 54.250 53.050 -0.003 0.000 0.856 109 N CB 0.037 38.874 38.487 0.583 0.000 0.993 109 N HN 0.184 nan 8.380 nan 0.000 0.426 110 E N 0.524 120.730 120.200 0.010 0.000 2.085 110 E HA -0.180 4.177 4.350 0.012 0.000 0.194 110 E C 2.033 178.639 176.600 0.010 0.000 0.994 110 E CA 0.547 56.959 56.400 0.021 0.000 0.801 110 E CB -0.522 29.201 29.700 0.039 0.000 0.743 110 E HN 0.500 nan 8.360 nan 0.000 0.453 111 L N 0.107 121.351 121.223 0.034 0.000 2.046 111 L HA -0.166 4.181 4.340 0.012 0.000 0.208 111 L C 2.257 179.149 176.870 0.036 0.000 1.077 111 L CA 1.092 55.961 54.840 0.047 0.000 0.747 111 L CB -0.120 42.049 42.059 0.184 0.000 0.896 111 L HN 0.082 nan 8.230 nan 0.000 0.432 112 M N -0.195 119.370 119.600 -0.057 0.000 2.213 112 M HA -0.229 4.258 4.480 0.012 0.000 0.263 112 M C 2.102 178.484 176.300 0.138 0.000 1.062 112 M CA 1.629 56.959 55.300 0.050 0.000 1.105 112 M CB -1.038 31.464 32.600 -0.163 0.000 1.385 112 M HN 0.228 nan 8.290 nan 0.000 0.417 113 K N -0.174 120.263 120.400 0.062 0.000 2.360 113 K HA -0.106 4.221 4.320 0.012 0.000 0.201 113 K C 1.974 178.544 176.600 -0.050 0.000 1.046 113 K CA 0.729 57.044 56.287 0.046 0.000 0.945 113 K CB -0.119 32.403 32.500 0.036 0.000 0.750 113 K HN 0.354 nan 8.250 nan 0.000 0.464 114 R N -0.524 119.874 120.500 -0.170 0.000 2.127 114 R HA -0.172 4.175 4.340 0.012 0.000 0.238 114 R C 1.270 177.253 176.300 -0.529 0.000 1.134 114 R CA 1.502 57.345 56.100 -0.429 0.000 0.975 114 R CB -0.169 29.693 30.300 -0.731 0.000 0.865 114 R HN 0.313 nan 8.270 nan 0.000 0.447 115 Y N -1.240 119.063 120.300 0.005 0.000 2.535 115 Y HA 0.150 4.708 4.550 0.014 0.000 0.266 115 Y C 0.757 176.683 175.900 0.044 0.000 1.088 115 Y CA -0.556 57.547 58.100 0.006 0.000 1.285 115 Y CB 0.748 39.196 38.460 -0.021 0.000 1.166 115 Y HN 0.074 nan 8.280 nan 0.000 0.525 116 C N -1.836 117.579 119.300 0.192 0.000 3.078 116 C HA 0.400 4.867 4.460 0.012 0.000 0.320 116 C C -2.055 173.025 174.990 0.149 0.000 1.039 116 C CA -2.314 56.836 59.018 0.220 0.000 1.386 116 C CB 1.246 29.182 27.740 0.326 0.000 1.836 116 C HN 0.037 nan 8.230 nan 0.000 0.514 117 P HA -0.132 nan 4.420 nan 0.000 0.217 117 P C 0.811 178.152 177.300 0.069 0.000 1.148 117 P CA 1.585 64.706 63.100 0.034 0.000 0.828 117 P CB 0.113 31.802 31.700 -0.020 0.000 0.783 118 N N -1.117 117.640 118.700 0.094 0.000 2.451 118 N HA 0.046 4.794 4.740 0.012 0.000 0.264 118 N C -0.154 175.517 175.510 0.268 0.000 1.167 118 N CA 0.086 53.220 53.050 0.140 0.000 0.898 118 N CB -0.243 38.282 38.487 0.064 0.000 1.176 118 N HN -0.001 nan 8.380 nan 0.000 0.507 119 S N 0.496 116.359 115.700 0.271 0.000 2.593 119 S HA 0.034 4.511 4.470 0.012 0.000 0.300 119 S C 0.213 175.001 174.600 0.314 0.000 1.267 119 S CA -0.073 58.324 58.200 0.328 0.000 1.065 119 S CB 0.295 63.708 63.200 0.356 0.000 0.807 119 S HN 0.038 nan 8.310 nan 0.000 0.499 120 V N 6.388 126.451 119.914 0.249 0.000 2.513 120 V HA 0.491 4.619 4.120 0.012 0.000 0.299 120 V C -0.029 176.050 176.094 -0.026 0.000 1.035 120 V CA -0.919 61.465 62.300 0.140 0.000 0.889 120 V CB 1.583 33.455 31.823 0.082 0.000 0.988 120 V HN 0.866 nan 8.190 nan 0.000 0.440 121 L N 6.729 127.834 121.223 -0.197 0.000 2.307 121 L HA 0.707 5.054 4.340 0.012 0.000 0.282 121 L C -0.550 176.035 176.870 -0.476 0.000 1.051 121 L CA 0.285 54.675 54.840 -0.751 0.000 0.804 121 L CB 1.620 43.004 42.059 -1.126 0.000 1.197 121 L HN 0.409 nan 8.230 nan 0.000 0.431 122 V N 6.620 126.231 119.914 -0.504 0.000 2.409 122 V HA 0.420 4.547 4.120 0.012 0.000 0.291 122 V C 0.170 176.010 176.094 -0.423 0.000 1.020 122 V CA -0.506 61.593 62.300 -0.335 0.000 0.848 122 V CB 1.433 33.122 31.823 -0.223 0.000 0.990 122 V HN 0.650 nan 8.190 nan 0.000 0.430 123 I N 5.853 126.194 120.570 -0.380 0.000 2.352 123 I HA 0.358 4.535 4.170 0.012 0.000 0.290 123 I C -0.304 175.664 176.117 -0.248 0.000 1.036 123 I CA 0.006 61.047 61.300 -0.430 0.000 1.336 123 I CB 0.920 38.702 38.000 -0.362 0.000 1.407 123 I HN 0.448 nan 8.210 nan 0.000 0.497 124 I N 5.813 126.253 120.570 -0.217 0.000 2.330 124 I HA 0.127 4.304 4.170 0.012 0.000 0.289 124 I C 0.067 176.082 176.117 -0.169 0.000 1.001 124 I CA -0.481 60.710 61.300 -0.181 0.000 1.193 124 I CB 1.155 39.033 38.000 -0.203 0.000 1.345 124 I HN 0.489 nan 8.210 nan 0.000 0.461 125 D N 6.430 126.739 120.400 -0.151 0.000 2.346 125 D HA 0.062 4.709 4.640 0.012 0.000 0.260 125 D C 0.783 176.981 176.300 -0.169 0.000 1.252 125 D CA -0.050 53.863 54.000 -0.146 0.000 0.895 125 D CB 1.384 42.120 40.800 -0.106 0.000 1.097 125 D HN 0.355 nan 8.370 nan 0.000 0.489 126 V N 1.291 121.052 119.914 -0.254 0.000 3.621 126 V HA 0.262 4.390 4.120 0.012 0.000 0.285 126 V C 0.712 176.699 176.094 -0.178 0.000 1.346 126 V CA -0.282 61.854 62.300 -0.274 0.000 1.104 126 V CB -0.640 30.833 31.823 -0.585 0.000 0.913 126 V HN 0.228 nan 8.190 nan 0.000 0.432 127 K N 2.055 122.373 120.400 -0.137 0.000 2.339 127 K HA 0.306 4.634 4.320 0.012 0.000 0.286 127 K C -1.592 174.990 176.600 -0.030 0.000 1.050 127 K CA -1.380 54.874 56.287 -0.056 0.000 0.956 127 K CB 1.315 33.791 32.500 -0.041 0.000 0.990 127 K HN 0.093 nan 8.250 nan 0.000 0.475 128 P HA -0.169 nan 4.420 nan 0.000 0.216 128 P C -0.026 177.271 177.300 -0.005 0.000 1.150 128 P CA 1.342 64.445 63.100 0.004 0.000 0.843 128 P CB 0.346 32.059 31.700 0.021 0.000 0.787 129 K N 0.378 120.776 120.400 -0.004 0.000 2.961 129 K HA 0.310 4.637 4.320 0.012 0.000 0.187 129 K C -0.776 175.816 176.600 -0.012 0.000 1.110 129 K CA -0.108 56.175 56.287 -0.006 0.000 0.968 129 K CB 0.359 32.859 32.500 0.000 0.000 1.287 129 K HN 0.077 nan 8.250 nan 0.000 0.578 133 L N 1.769 122.954 121.223 -0.062 0.000 3.272 133 L HA -0.137 4.210 4.340 0.012 0.000 0.701 133 L C -1.000 175.821 176.870 -0.082 0.000 1.155 133 L CA 0.081 54.876 54.840 -0.075 0.000 1.249 133 L CB -0.695 41.318 42.059 -0.076 0.000 1.796 133 L HN 0.585 nan 8.230 nan 0.000 0.896 134 P HA -0.094 nan 4.420 nan 0.000 0.218 134 P C 0.743 177.972 177.300 -0.117 0.000 1.149 134 P CA 1.661 64.701 63.100 -0.099 0.000 0.817 134 P CB 0.082 31.724 31.700 -0.096 0.000 0.785 135 T N -2.961 111.520 114.554 -0.122 0.000 2.876 135 T HA 0.584 4.942 4.350 0.012 0.000 0.289 135 T C -1.032 173.581 174.700 -0.145 0.000 1.014 135 T CA -0.829 61.185 62.100 -0.142 0.000 0.986 135 T CB 2.733 71.511 68.868 -0.149 0.000 1.021 135 T HN -0.106 nan 8.240 nan 0.000 0.458 136 E N 0.881 120.983 120.200 -0.163 0.000 2.265 136 E HA 0.593 4.951 4.350 0.012 0.000 0.262 136 E C -1.102 175.304 176.600 -0.322 0.000 0.889 136 E CA -0.858 55.416 56.400 -0.209 0.000 0.789 136 E CB 1.550 31.192 29.700 -0.097 0.000 1.221 136 E HN 0.995 nan 8.360 nan 0.000 0.414 137 A N 3.818 126.394 122.820 -0.406 0.000 2.325 137 A HA 0.735 5.063 4.320 0.012 0.000 0.333 137 A C -1.571 175.655 177.584 -0.598 0.000 1.155 137 A CA -0.316 51.513 52.037 -0.348 0.000 0.814 137 A CB 0.532 19.416 19.000 -0.193 0.000 1.206 137 A HN 0.608 nan 8.150 nan 0.000 0.482 138 Y N -0.202 119.979 120.300 -0.198 0.000 2.534 138 Y HA 0.646 5.202 4.550 0.011 0.000 0.345 138 Y C -0.442 175.494 175.900 0.061 0.000 1.031 138 Y CA -0.550 57.474 58.100 -0.128 0.000 1.022 138 Y CB 2.278 40.490 38.460 -0.414 0.000 1.292 138 Y HN 0.689 nan 8.280 nan 0.000 0.459 139 I N 1.113 121.907 120.570 0.374 0.000 2.545 139 I HA 0.452 4.629 4.170 0.012 0.000 0.292 139 I C -0.539 175.799 176.117 0.368 0.000 1.040 139 I CA -0.456 61.052 61.300 0.348 0.000 1.068 139 I CB 1.603 39.722 38.000 0.198 0.000 1.251 139 I HN 0.605 nan 8.210 nan 0.000 0.424 140 S N 6.073 121.918 115.700 0.242 0.000 2.531 140 S HA 0.473 4.951 4.470 0.012 0.000 0.279 140 S C -0.510 174.074 174.600 -0.027 0.000 1.305 140 S CA -0.402 57.733 58.200 -0.108 0.000 1.058 140 S CB 0.384 63.448 63.200 -0.226 0.000 0.899 140 S HN 0.543 nan 8.310 nan 0.000 0.493 141 V N 2.549 122.428 119.914 -0.058 0.000 2.914 141 V HA 0.720 4.847 4.120 0.012 0.000 0.314 141 V C -0.563 175.512 176.094 -0.033 0.000 1.084 141 V CA -1.006 61.285 62.300 -0.014 0.000 0.963 141 V CB 1.732 33.570 31.823 0.025 0.000 1.025 141 V HN 0.843 nan 8.190 nan 0.000 0.432 142 E N 1.336 121.528 120.200 -0.014 0.000 2.231 142 E HA 0.468 4.825 4.350 0.012 0.000 0.277 142 E C -0.724 175.887 176.600 0.019 0.000 0.999 142 E CA -0.408 55.984 56.400 -0.013 0.000 0.827 142 E CB 1.324 31.014 29.700 -0.017 0.000 1.101 142 E HN 0.847 nan 8.360 nan 0.000 0.393 143 E N 2.665 122.891 120.200 0.043 0.000 2.141 143 E HA 0.231 4.588 4.350 0.012 0.000 0.259 143 E C -1.122 175.589 176.600 0.184 0.000 0.883 143 E CA -0.601 55.868 56.400 0.115 0.000 0.744 143 E CB 1.705 31.506 29.700 0.168 0.000 1.150 143 E HN 0.205 nan 8.360 nan 0.000 0.420 144 V N 4.321 124.320 119.914 0.142 0.000 2.455 144 V HA 0.104 4.231 4.120 0.012 0.000 0.273 144 V C 0.394 176.634 176.094 0.242 0.000 1.045 144 V CA -0.113 62.268 62.300 0.135 0.000 0.976 144 V CB 0.053 31.912 31.823 0.060 0.000 0.993 144 V HN 0.660 nan 8.190 nan 0.000 0.475 151 T N 0.249 114.623 114.554 -0.300 0.000 2.765 151 T HA 0.233 4.590 4.350 0.012 0.000 0.275 151 T C 0.210 174.745 174.700 -0.274 0.000 1.007 151 T CA 1.237 63.172 62.100 -0.275 0.000 1.175 151 T CB -0.014 68.788 68.868 -0.109 0.000 0.993 151 T HN 0.423 nan 8.240 nan 0.000 0.510 152 S N 3.700 119.237 115.700 -0.272 0.000 2.638 152 S HA 0.613 5.090 4.470 0.012 0.000 0.298 152 S C -0.676 173.889 174.600 -0.058 0.000 1.111 152 S CA -0.938 57.180 58.200 -0.138 0.000 1.027 152 S CB 0.770 63.956 63.200 -0.024 0.000 1.064 152 S HN 0.799 nan 8.310 nan 0.000 0.525 153 K N 1.549 121.907 120.400 -0.070 0.000 2.221 153 K HA 0.588 4.916 4.320 0.012 0.000 0.258 153 K C -0.801 175.716 176.600 -0.138 0.000 0.944 153 K CA -0.588 55.633 56.287 -0.110 0.000 0.823 153 K CB 1.935 34.345 32.500 -0.149 0.000 1.113 153 K HN 0.531 nan 8.250 nan 0.000 0.431 154 T N 1.673 116.129 114.554 -0.163 0.000 2.900 154 T HA 0.516 4.873 4.350 0.012 0.000 0.303 154 T C -1.497 173.081 174.700 -0.204 0.000 1.142 154 T CA -0.701 61.310 62.100 -0.149 0.000 1.007 154 T CB 0.456 69.317 68.868 -0.012 0.000 1.156 154 T HN 0.257 nan 8.240 nan 0.000 0.490 155 F N 2.728 122.680 119.950 0.004 0.000 2.410 155 F HA 0.432 4.968 4.527 0.015 0.000 0.348 155 F C 0.830 176.671 175.800 0.070 0.000 1.106 155 F CA -0.664 57.352 58.000 0.026 0.000 1.163 155 F CB 1.034 39.969 39.000 -0.108 0.000 1.129 155 F HN 0.507 nan 8.300 nan 0.000 0.516 156 E N 3.650 124.030 120.200 0.299 0.000 2.175 156 E HA 0.165 4.522 4.350 0.012 0.000 0.278 156 E C -0.660 176.020 176.600 0.132 0.000 0.969 156 E CA -0.788 55.722 56.400 0.184 0.000 0.796 156 E CB 0.618 30.399 29.700 0.135 0.000 1.104 156 E HN 0.513 nan 8.360 nan 0.000 0.395 157 H N 2.317 121.433 119.070 0.076 0.000 2.928 157 H HA 0.093 4.656 4.556 0.011 0.000 0.338 157 H C -0.358 174.895 175.328 -0.125 0.000 1.047 157 H CA 0.257 56.193 56.048 -0.186 0.000 1.435 157 H CB 0.879 30.528 29.762 -0.188 0.000 1.428 157 H HN 0.216 nan 8.280 nan 0.000 0.590 158 V N 3.505 123.377 119.914 -0.070 0.000 2.555 158 V HA 0.076 4.204 4.120 0.012 0.000 0.302 158 V C 0.449 176.497 176.094 -0.077 0.000 1.038 158 V CA -0.997 61.279 62.300 -0.041 0.000 0.887 158 V CB 1.981 33.789 31.823 -0.025 0.000 0.991 158 V HN 0.797 nan 8.190 nan 0.000 0.434 159 T N 3.909 118.430 114.554 -0.055 0.000 2.905 159 T HA 0.282 4.640 4.350 0.012 0.000 0.299 159 T C 0.285 174.936 174.700 -0.083 0.000 1.024 159 T CA 0.222 62.279 62.100 -0.072 0.000 1.151 159 T CB 0.173 69.011 68.868 -0.050 0.000 0.987 159 T HN 0.994 nan 8.240 nan 0.000 0.535 160 S N 1.992 117.630 115.700 -0.104 0.000 2.569 160 S HA 0.746 5.223 4.470 0.012 0.000 0.280 160 S C -1.257 173.278 174.600 -0.108 0.000 1.111 160 S CA -1.157 56.977 58.200 -0.109 0.000 0.887 160 S CB 2.575 65.694 63.200 -0.135 0.000 1.095 160 S HN 0.876 nan 8.310 nan 0.000 0.476 161 E N 1.420 121.553 120.200 -0.112 0.000 2.392 161 E HA 0.477 4.835 4.350 0.012 0.000 0.279 161 E C -1.233 175.284 176.600 -0.137 0.000 0.964 161 E CA -1.190 55.141 56.400 -0.115 0.000 0.777 161 E CB 0.962 30.600 29.700 -0.103 0.000 1.249 161 E HN 0.469 nan 8.360 nan 0.000 0.449 162 I N 1.786 122.275 120.570 -0.134 0.000 2.452 162 I HA 0.406 4.583 4.170 0.012 0.000 0.287 162 I C 0.553 176.560 176.117 -0.184 0.000 1.079 162 I CA 0.390 61.596 61.300 -0.156 0.000 1.387 162 I CB 0.127 38.053 38.000 -0.123 0.000 1.404 162 I HN 0.720 nan 8.210 nan 0.000 0.522 163 G N 4.431 113.058 108.800 -0.287 0.000 2.667 163 G HA2 0.800 4.767 3.960 0.012 0.000 0.298 163 G HA3 0.800 4.767 3.960 0.012 0.000 0.298 163 G C -1.588 173.029 174.900 -0.473 0.000 1.377 163 G CA -0.512 44.402 45.100 -0.310 0.000 0.964 163 G HN 0.814 nan 8.290 nan 0.000 0.493 164 A N 1.173 123.848 122.820 -0.242 0.000 2.549 164 A HA 0.799 5.126 4.320 0.012 0.000 0.297 164 A C -0.527 177.051 177.584 -0.011 0.000 1.061 164 A CA -0.679 51.297 52.037 -0.103 0.000 0.690 164 A CB 1.784 20.757 19.000 -0.046 0.000 1.287 164 A HN 0.669 nan 8.150 nan 0.000 0.402 165 E N 0.245 120.489 120.200 0.073 0.000 2.404 165 E HA 0.121 4.478 4.350 0.012 0.000 0.261 165 E C 0.956 177.560 176.600 0.007 0.000 1.074 165 E CA -0.070 56.355 56.400 0.041 0.000 0.917 165 E CB 0.515 30.247 29.700 0.053 0.000 0.965 165 E HN 0.605 nan 8.360 nan 0.000 0.433 166 E N 2.314 122.510 120.200 -0.006 0.000 2.097 166 E HA -0.265 4.092 4.350 0.012 0.000 0.196 166 E C 1.655 178.238 176.600 -0.029 0.000 1.000 166 E CA 1.598 57.985 56.400 -0.022 0.000 0.804 166 E CB -0.222 29.466 29.700 -0.020 0.000 0.740 166 E HN 0.585 nan 8.360 nan 0.000 0.454 167 A N 0.958 123.768 122.820 -0.017 0.000 1.902 167 A HA -0.193 4.134 4.320 0.012 0.000 0.217 167 A C 2.139 179.710 177.584 -0.021 0.000 1.181 167 A CA 1.733 53.758 52.037 -0.020 0.000 0.623 167 A CB -0.510 18.486 19.000 -0.007 0.000 0.818 167 A HN 0.370 nan 8.150 nan 0.000 0.443 168 E N -0.417 119.781 120.200 -0.003 0.000 2.150 168 E HA -0.213 4.145 4.350 0.012 0.000 0.193 168 E C 1.981 178.575 176.600 -0.009 0.000 0.985 168 E CA 1.165 57.570 56.400 0.009 0.000 0.814 168 E CB -0.126 29.604 29.700 0.051 0.000 0.752 168 E HN 0.750 nan 8.360 nan 0.000 0.466 169 E N -0.012 120.171 120.200 -0.028 0.000 2.072 169 E HA -0.123 4.235 4.350 0.012 0.000 0.190 169 E C 2.125 178.674 176.600 -0.085 0.000 0.982 169 E CA 0.925 57.296 56.400 -0.048 0.000 0.803 169 E CB 0.265 29.934 29.700 -0.051 0.000 0.755 169 E HN 0.158 nan 8.360 nan 0.000 0.453 170 V N 0.764 120.604 119.914 -0.123 0.000 2.392 170 V HA -0.221 3.906 4.120 0.012 0.000 0.249 170 V C 2.414 178.341 176.094 -0.278 0.000 1.059 170 V CA 1.867 64.015 62.300 -0.253 0.000 1.051 170 V CB -0.965 30.694 31.823 -0.274 0.000 0.658 170 V HN 0.440 nan 8.190 nan 0.000 0.455 171 G N -0.119 108.615 108.800 -0.110 0.000 2.418 171 G HA2 -0.202 3.765 3.960 0.012 0.000 0.217 171 G HA3 -0.202 3.765 3.960 0.012 0.000 0.217 171 G C 1.643 176.549 174.900 0.010 0.000 1.158 171 G CA 1.271 46.365 45.100 -0.010 0.000 0.771 171 G HN 0.406 nan 8.290 nan 0.000 0.545 172 V N 0.803 120.708 119.914 -0.016 0.000 2.358 172 V HA -0.159 3.968 4.120 0.012 0.000 0.246 172 V C 2.648 178.739 176.094 -0.004 0.000 1.047 172 V CA 2.158 64.455 62.300 -0.005 0.000 1.035 172 V CB -0.607 31.208 31.823 -0.014 0.000 0.658 172 V HN 0.471 nan 8.190 nan 0.000 0.452 173 E N -0.554 119.620 120.200 -0.043 0.000 2.097 173 E HA -0.264 4.094 4.350 0.012 0.000 0.196 173 E C 2.115 178.743 176.600 0.046 0.000 1.000 173 E CA 1.825 58.204 56.400 -0.036 0.000 0.804 173 E CB -0.265 29.372 29.700 -0.106 0.000 0.740 173 E HN 0.747 nan 8.360 nan 0.000 0.454 174 H N -0.172 118.896 119.070 -0.003 0.000 2.326 174 H HA -0.102 4.457 4.556 0.005 0.000 0.301 174 H C 2.221 177.548 175.328 -0.002 0.000 1.081 174 H CA 0.515 56.561 56.048 -0.003 0.000 1.334 174 H CB 0.083 29.844 29.762 -0.003 0.000 1.385 174 H HN 0.035 nan 8.280 nan 0.000 0.504 175 L N 0.918 122.217 121.223 0.128 0.000 1.991 175 L HA -0.249 4.098 4.340 0.012 0.000 0.221 175 L C 2.305 179.204 176.870 0.048 0.000 1.079 175 L CA 1.575 56.454 54.840 0.065 0.000 0.778 175 L CB -0.884 41.201 42.059 0.043 0.000 0.893 175 L HN 0.263 nan 8.230 nan 0.000 0.437 176 L N -0.569 120.680 121.223 0.043 0.000 2.079 176 L HA -0.207 4.140 4.340 0.012 0.000 0.210 176 L C 2.681 179.571 176.870 0.033 0.000 1.081 176 L CA 1.736 56.594 54.840 0.030 0.000 0.752 176 L CB -0.607 41.464 42.059 0.020 0.000 0.896 176 L HN 0.265 nan 8.230 nan 0.000 0.433 177 R N -0.615 119.916 120.500 0.051 0.000 2.193 177 R HA -0.142 4.205 4.340 0.012 0.000 0.229 177 R C 1.564 177.877 176.300 0.022 0.000 1.110 177 R CA 1.283 57.408 56.100 0.042 0.000 0.988 177 R CB -0.181 30.160 30.300 0.067 0.000 0.871 177 R HN 0.485 nan 8.270 nan 0.000 0.458 178 D N 0.169 120.583 120.400 0.022 0.000 2.194 178 D HA -0.025 4.622 4.640 0.012 0.000 0.204 178 D C 0.554 176.858 176.300 0.007 0.000 0.964 178 D CA 0.706 54.710 54.000 0.007 0.000 0.846 178 D CB 0.073 40.877 40.800 0.008 0.000 0.962 178 D HN 0.179 nan 8.370 nan 0.000 0.490 179 I N 1.834 122.411 120.570 0.012 0.000 2.648 179 I HA -0.018 4.159 4.170 0.012 0.000 0.284 179 I C 0.681 176.803 176.117 0.008 0.000 1.153 179 I CA 0.119 61.425 61.300 0.011 0.000 1.426 179 I CB 0.448 38.456 38.000 0.014 0.000 1.381 179 I HN -0.336 nan 8.210 nan 0.000 0.571 180 K N 4.780 125.185 120.400 0.007 0.000 2.203 180 K HA 0.459 4.786 4.320 0.012 0.000 0.251 180 K C -0.813 175.791 176.600 0.008 0.000 0.944 180 K CA -0.881 55.410 56.287 0.006 0.000 0.829 180 K CB 1.628 34.131 32.500 0.004 0.000 1.125 180 K HN 0.371 nan 8.250 nan 0.000 0.430 181 D N 0.000 120.404 120.400 0.007 0.000 6.856 181 D HA 0.000 4.647 4.640 0.012 0.000 0.175 181 D CA 0.000 54.005 54.000 0.008 0.000 0.868 181 D CB 0.000 40.804 40.800 0.007 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683