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 1eil_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIERLGYLGF AVKDVPAWDH FLTKSVGLMA AGSAGDAALY RADQRAWRIA DATA SEQUENCE VQPGELDDLA YAGLEVDDAA ALERMADKLR QAGVAFTRGD EALMQQRKVM DATA SEQUENCE GLLCLQDPFG LPLEIYYGPA EIFHEPFLPS APVSGFVTGD QGIGHFVRCV DATA SEQUENCE PDTAKAMAFY TEVLGFVLSD IIDIQMGPET SVPAHFLHCN GRHHTIALAA DATA SEQUENCE FPIPKRIHHF MLQANTIDDV GYAFDRLDAA GRITSLLGRH TNDQTLSFYA DATA SEQUENCE DTPSPMIEVE FGWGPRTVDS SWTVARHSRT AMWGHKSVR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.473 174.600 -0.211 0.000 1.055 1 S CA 0.000 58.092 58.200 -0.180 0.000 1.107 1 S CB 0.000 63.108 63.200 -0.154 0.000 0.593 2 I N 3.748 124.156 120.570 -0.269 0.000 2.648 2 I HA 0.208 4.386 4.170 0.013 0.000 0.284 2 I C 1.412 177.341 176.117 -0.313 0.000 1.153 2 I CA 0.673 61.811 61.300 -0.270 0.000 1.426 2 I CB 0.864 38.695 38.000 -0.282 0.000 1.381 2 I HN 0.375 nan 8.210 nan 0.000 0.571 3 E N 6.070 126.127 120.200 -0.238 0.000 2.190 3 E HA 0.038 4.395 4.350 0.013 0.000 0.191 3 E C 0.361 176.850 176.600 -0.184 0.000 0.978 3 E CA 0.491 56.770 56.400 -0.202 0.000 0.839 3 E CB 0.445 30.052 29.700 -0.154 0.000 0.787 3 E HN 0.655 nan 8.360 nan 0.000 0.473 4 R N -0.657 119.745 120.500 -0.164 0.000 2.828 4 R HA 0.253 4.600 4.340 0.013 0.000 0.280 4 R C -1.428 174.854 176.300 -0.030 0.000 1.020 4 R CA -0.811 55.236 56.100 -0.088 0.000 0.855 4 R CB 0.213 30.474 30.300 -0.064 0.000 1.278 4 R HN -0.021 nan 8.270 nan 0.000 0.495 5 L N 2.152 123.407 121.223 0.054 0.000 2.315 5 L HA 0.448 4.796 4.340 0.013 0.000 0.283 5 L C 0.796 177.698 176.870 0.053 0.000 1.089 5 L CA 0.792 55.694 54.840 0.103 0.000 0.833 5 L CB 1.227 43.401 42.059 0.191 0.000 1.170 5 L HN 0.900 nan 8.230 nan 0.000 0.442 6 G N 4.757 113.575 108.800 0.029 0.000 2.490 6 G HA2 0.061 4.028 3.960 0.013 0.000 0.211 6 G HA3 0.061 4.028 3.960 0.013 0.000 0.211 6 G C -0.285 174.630 174.900 0.025 0.000 1.159 6 G CA 0.868 46.014 45.100 0.076 0.000 0.819 6 G HN 0.685 nan 8.290 nan 0.000 0.539 7 Y N -1.996 118.290 120.300 -0.024 0.000 2.670 7 Y HA 0.771 5.329 4.550 0.013 0.000 0.334 7 Y C -1.431 174.412 175.900 -0.095 0.000 1.185 7 Y CA -2.377 55.601 58.100 -0.204 0.000 1.053 7 Y CB 0.941 38.989 38.460 -0.686 0.000 1.298 7 Y HN -0.066 nan 8.280 nan 0.000 0.459 8 L N 1.432 122.756 121.223 0.169 0.000 2.422 8 L HA 0.873 5.220 4.340 0.013 0.000 0.264 8 L C -0.313 176.392 176.870 -0.274 0.000 0.984 8 L CA -1.102 53.641 54.840 -0.162 0.000 0.819 8 L CB 2.680 44.546 42.059 -0.322 0.000 1.330 8 L HN 1.066 nan 8.230 nan 0.000 0.410 9 G N 1.580 109.822 108.800 -0.929 0.000 2.609 9 G HA2 0.726 4.694 3.960 0.013 0.000 0.308 9 G HA3 0.726 4.694 3.960 0.013 0.000 0.308 9 G C -1.503 172.727 174.900 -1.116 0.000 1.369 9 G CA -0.228 44.221 45.100 -1.085 0.000 0.958 9 G HN 0.230 nan 8.290 nan 0.000 0.499 10 F N 0.969 120.610 119.950 -0.514 0.000 2.507 10 F HA 0.719 5.253 4.527 0.012 0.000 0.327 10 F C 0.527 176.085 175.800 -0.404 0.000 1.068 10 F CA -0.821 56.865 58.000 -0.524 0.000 0.965 10 F CB 2.770 41.271 39.000 -0.832 0.000 1.192 10 F HN 0.593 nan 8.300 nan 0.000 0.476 11 A N 2.325 125.057 122.820 -0.146 0.000 2.291 11 A HA 0.770 5.098 4.320 0.013 0.000 0.311 11 A C -1.112 176.392 177.584 -0.133 0.000 1.224 11 A CA -0.625 51.346 52.037 -0.110 0.000 0.821 11 A CB 0.708 19.677 19.000 -0.052 0.000 1.172 11 A HN 0.848 nan 8.150 nan 0.000 0.494 12 V N 0.708 120.521 119.914 -0.169 0.000 2.962 12 V HA 0.560 4.688 4.120 0.013 0.000 0.313 12 V C 0.622 176.703 176.094 -0.020 0.000 1.099 12 V CA -0.823 61.396 62.300 -0.135 0.000 0.971 12 V CB 1.793 33.378 31.823 -0.397 0.000 1.028 12 V HN 0.766 nan 8.190 nan 0.000 0.430 13 K N 0.339 120.764 120.400 0.041 0.000 2.217 13 K HA 0.061 4.389 4.320 0.013 0.000 0.202 13 K C 0.304 176.948 176.600 0.074 0.000 1.051 13 K CA 1.525 57.842 56.287 0.051 0.000 0.952 13 K CB 0.114 32.646 32.500 0.054 0.000 0.736 13 K HN 0.832 nan 8.250 nan 0.000 0.453 14 D N 0.141 120.620 120.400 0.132 0.000 2.432 14 D HA 0.084 4.732 4.640 0.013 0.000 0.265 14 D C 0.621 177.055 176.300 0.224 0.000 1.160 14 D CA -0.193 53.896 54.000 0.150 0.000 0.911 14 D CB 1.190 42.069 40.800 0.132 0.000 1.052 14 D HN -0.263 nan 8.370 nan 0.000 0.508 15 V N 4.347 124.354 119.914 0.155 0.000 2.358 15 V HA -0.092 4.036 4.120 0.013 0.000 0.246 15 V C -0.829 175.402 176.094 0.228 0.000 1.047 15 V CA 1.305 63.713 62.300 0.180 0.000 1.035 15 V CB -1.058 30.832 31.823 0.111 0.000 0.658 15 V HN 0.442 nan 8.190 nan 0.000 0.452 16 P HA -0.123 nan 4.420 nan 0.000 0.217 16 P C 1.693 179.107 177.300 0.190 0.000 1.150 16 P CA 1.922 65.121 63.100 0.165 0.000 0.832 16 P CB -0.121 31.643 31.700 0.106 0.000 0.787 17 A N -1.536 121.383 122.820 0.166 0.000 1.877 17 A HA -0.169 4.159 4.320 0.013 0.000 0.216 17 A C 2.117 179.802 177.584 0.168 0.000 1.186 17 A CA 1.325 53.434 52.037 0.121 0.000 0.620 17 A CB -1.880 17.149 19.000 0.047 0.000 0.822 17 A HN 0.186 nan 8.150 nan 0.000 0.443 18 W N 0.116 121.456 121.300 0.067 0.000 2.374 18 W HA -0.096 4.572 4.660 0.012 0.000 0.288 18 W C 1.982 178.556 176.519 0.093 0.000 1.218 18 W CA 1.634 59.028 57.345 0.081 0.000 1.245 18 W CB -0.226 29.238 29.460 0.007 0.000 1.126 18 W HN 0.605 nan 8.180 nan 0.000 0.545 19 D N -1.816 118.787 120.400 0.338 0.000 2.117 19 D HA -0.284 4.364 4.640 0.013 0.000 0.198 19 D C 2.178 178.604 176.300 0.209 0.000 0.982 19 D CA 1.612 55.775 54.000 0.271 0.000 0.828 19 D CB -0.408 40.604 40.800 0.353 0.000 0.967 19 D HN 0.112 nan 8.370 nan 0.000 0.464 20 H N -0.907 118.247 119.070 0.140 0.000 2.389 20 H HA -0.140 4.424 4.556 0.013 0.000 0.299 20 H C 1.884 177.262 175.328 0.083 0.000 1.081 20 H CA 1.319 57.427 56.048 0.099 0.000 1.345 20 H CB -0.341 29.470 29.762 0.081 0.000 1.393 20 H HN 0.316 nan 8.280 nan 0.000 0.520 21 F N 1.344 121.302 119.950 0.012 0.000 2.084 21 F HA -0.141 4.394 4.527 0.014 0.000 0.296 21 F C 2.324 178.043 175.800 -0.134 0.000 1.111 21 F CA 1.164 59.100 58.000 -0.107 0.000 1.224 21 F CB -0.754 38.086 39.000 -0.267 0.000 0.991 21 F HN 0.054 nan 8.300 nan 0.000 0.471 22 L N 0.090 121.123 121.223 -0.317 0.000 2.141 22 L HA -0.164 4.183 4.340 0.013 0.000 0.209 22 L C 2.419 179.153 176.870 -0.226 0.000 1.094 22 L CA 1.687 56.278 54.840 -0.415 0.000 0.763 22 L CB -1.067 40.718 42.059 -0.458 0.000 0.908 22 L HN 0.425 nan 8.230 nan 0.000 0.437 23 T N -3.719 110.752 114.554 -0.137 0.000 2.914 23 T HA -0.016 4.342 4.350 0.013 0.000 0.240 23 T C 1.884 176.512 174.700 -0.119 0.000 1.025 23 T CA 0.048 62.124 62.100 -0.040 0.000 1.198 23 T CB -0.096 68.793 68.868 0.036 0.000 0.892 23 T HN -0.066 nan 8.240 nan 0.000 0.417 24 K N 1.453 121.695 120.400 -0.262 0.000 2.148 24 K HA 0.222 4.550 4.320 0.013 0.000 0.204 24 K C 2.560 179.033 176.600 -0.211 0.000 1.050 24 K CA 0.860 56.967 56.287 -0.301 0.000 0.942 24 K CB -0.574 31.543 32.500 -0.638 0.000 0.724 24 K HN 0.373 nan 8.250 nan 0.000 0.446 25 S N 0.079 115.642 115.700 -0.228 0.000 2.384 25 S HA 0.006 4.483 4.470 0.013 0.000 0.217 25 S C 2.044 176.527 174.600 -0.196 0.000 1.041 25 S CA 0.450 58.538 58.200 -0.188 0.000 0.948 25 S CB 0.070 63.171 63.200 -0.165 0.000 0.872 25 S HN -0.046 nan 8.310 nan 0.000 0.512 26 V N 0.842 120.591 119.914 -0.274 0.000 2.548 26 V HA 0.145 4.273 4.120 0.013 0.000 0.249 26 V C 1.872 178.109 176.094 0.240 0.000 1.055 26 V CA 1.306 63.580 62.300 -0.044 0.000 1.065 26 V CB -0.936 30.780 31.823 -0.179 0.000 0.681 26 V HN 0.708 nan 8.190 nan 0.000 0.462 27 G N -0.427 108.453 108.800 0.133 0.000 2.176 27 G HA2 -0.202 3.766 3.960 0.013 0.000 0.232 27 G HA3 -0.202 3.766 3.960 0.013 0.000 0.232 27 G C 0.130 175.248 174.900 0.364 0.000 0.986 27 G CA 0.052 45.299 45.100 0.245 0.000 0.643 27 G HN 0.391 nan 8.290 nan 0.000 0.522 28 L N 0.573 121.976 121.223 0.301 0.000 2.482 28 L HA 0.419 4.766 4.340 0.013 0.000 0.273 28 L C 1.260 178.339 176.870 0.347 0.000 1.228 28 L CA 0.029 55.088 54.840 0.365 0.000 0.827 28 L CB 0.733 42.926 42.059 0.223 0.000 1.099 28 L HN 0.397 nan 8.230 nan 0.000 0.494 29 M N 2.225 122.086 119.600 0.435 0.000 2.113 29 M HA 0.411 4.899 4.480 0.013 0.000 0.352 29 M C -0.152 176.295 176.300 0.244 0.000 1.170 29 M CA -0.520 54.924 55.300 0.240 0.000 1.053 29 M CB 1.265 33.961 32.600 0.160 0.000 1.601 29 M HN 0.670 nan 8.290 nan 0.000 0.459 30 A N 4.396 127.318 122.820 0.171 0.000 2.520 30 A HA 0.519 4.847 4.320 0.013 0.000 0.245 30 A C 0.321 177.872 177.584 -0.056 0.000 1.072 30 A CA 0.185 52.237 52.037 0.026 0.000 0.761 30 A CB -0.143 18.887 19.000 0.050 0.000 1.004 30 A HN 1.052 nan 8.150 nan 0.000 0.499 31 A N 3.014 125.731 122.820 -0.171 0.000 2.956 31 A HA 0.608 4.936 4.320 0.013 0.000 0.294 31 A C 1.078 178.585 177.584 -0.129 0.000 0.993 31 A CA 0.671 52.654 52.037 -0.091 0.000 1.032 31 A CB -0.876 18.118 19.000 -0.010 0.000 1.129 31 A HN 2.846 nan 8.150 nan 0.000 0.505 32 G N 0.447 109.160 108.800 -0.145 0.000 2.539 32 G HA2 0.122 4.090 3.960 0.013 0.000 0.256 32 G HA3 0.122 4.090 3.960 0.013 0.000 0.256 32 G C 0.221 175.015 174.900 -0.177 0.000 1.233 32 G CA 0.364 45.386 45.100 -0.129 0.000 0.936 32 G HN 2.247 nan 8.290 nan 0.000 0.571 33 S N -1.513 114.096 115.700 -0.153 0.000 2.638 33 S HA 0.959 5.437 4.470 0.013 0.000 0.274 33 S C -0.508 173.979 174.600 -0.189 0.000 1.157 33 S CA 0.387 58.480 58.200 -0.177 0.000 0.826 33 S CB 1.785 64.907 63.200 -0.129 0.000 1.139 33 S HN 2.624 nan 8.310 nan 0.000 0.474 34 A N 0.554 123.238 122.820 -0.226 0.000 2.446 34 A HA 0.847 5.174 4.320 0.013 0.000 0.282 34 A C 0.816 178.283 177.584 -0.196 0.000 1.102 34 A CA 0.061 51.957 52.037 -0.235 0.000 0.737 34 A CB 0.198 18.979 19.000 -0.365 0.000 1.212 34 A HN 2.670 nan 8.150 nan 0.000 0.434 35 G N 2.825 111.540 108.800 -0.141 0.000 2.561 35 G HA2 -0.281 3.687 3.960 0.013 0.000 0.289 35 G HA3 -0.281 3.687 3.960 0.013 0.000 0.289 35 G C 0.233 175.075 174.900 -0.097 0.000 1.169 35 G CA 1.106 46.139 45.100 -0.113 0.000 0.980 35 G HN 1.589 nan 8.290 nan 0.000 0.550 36 D N 1.122 121.468 120.400 -0.089 0.000 2.463 36 D HA 0.608 5.256 4.640 0.013 0.000 0.224 36 D C 0.618 176.876 176.300 -0.070 0.000 1.174 36 D CA 0.799 54.760 54.000 -0.066 0.000 0.829 36 D CB 0.077 40.849 40.800 -0.047 0.000 0.993 36 D HN 1.092 nan 8.370 nan 0.000 0.497 37 A N 0.387 123.141 122.820 -0.111 0.000 2.288 37 A HA 0.731 5.059 4.320 0.013 0.000 0.320 37 A C 0.091 177.592 177.584 -0.138 0.000 1.217 37 A CA -0.705 51.260 52.037 -0.119 0.000 0.840 37 A CB 1.018 19.906 19.000 -0.186 0.000 1.179 37 A HN 0.303 nan 8.150 nan 0.000 0.504 38 A N 3.000 125.781 122.820 -0.065 0.000 2.366 38 A HA 0.631 4.959 4.320 0.013 0.000 0.272 38 A C -0.177 177.266 177.584 -0.234 0.000 1.135 38 A CA -0.245 51.717 52.037 -0.124 0.000 0.804 38 A CB -0.014 19.010 19.000 0.041 0.000 1.064 38 A HN 0.830 nan 8.150 nan 0.000 0.499 39 L N 1.940 122.906 121.223 -0.429 0.000 2.334 39 L HA 0.576 4.924 4.340 0.013 0.000 0.275 39 L C -1.107 175.398 176.870 -0.607 0.000 1.036 39 L CA -0.576 54.063 54.840 -0.334 0.000 0.807 39 L CB 1.182 43.102 42.059 -0.232 0.000 1.231 39 L HN 0.717 nan 8.230 nan 0.000 0.438 40 Y N 0.825 121.236 120.300 0.184 0.000 2.477 40 Y HA 0.565 5.122 4.550 0.012 0.000 0.347 40 Y C -0.248 175.761 175.900 0.183 0.000 0.981 40 Y CA -0.852 57.353 58.100 0.175 0.000 1.033 40 Y CB 2.014 40.575 38.460 0.168 0.000 1.245 40 Y HN 0.432 nan 8.280 nan 0.000 0.455 41 R N 0.763 121.442 120.500 0.298 0.000 2.732 41 R HA 0.821 5.169 4.340 0.013 0.000 0.278 41 R C -0.115 176.294 176.300 0.182 0.000 0.976 41 R CA -0.610 55.619 56.100 0.214 0.000 0.963 41 R CB 1.743 32.184 30.300 0.235 0.000 1.150 41 R HN 0.836 nan 8.270 nan 0.000 0.478 42 A N 0.631 123.333 122.820 -0.197 0.000 2.498 42 A HA 0.163 4.491 4.320 0.013 0.000 0.238 42 A C -0.316 176.617 177.584 -1.085 0.000 1.225 42 A CA 0.260 51.900 52.037 -0.662 0.000 0.978 42 A CB 0.200 18.823 19.000 -0.630 0.000 1.142 42 A HN 0.815 nan 8.150 nan 0.000 0.552 43 D N -2.625 117.384 120.400 -0.652 0.000 4.052 43 D HA -0.009 4.639 4.640 0.013 0.000 0.347 43 D C 0.875 177.047 176.300 -0.213 0.000 1.574 43 D CA 0.364 54.097 54.000 -0.445 0.000 0.972 43 D CB -0.595 40.040 40.800 -0.275 0.000 1.472 43 D HN -0.130 nan 8.370 nan 0.000 0.623 44 Q N -0.105 119.539 119.800 -0.260 0.000 2.435 44 Q HA 0.019 4.366 4.340 0.013 0.000 0.207 44 Q C 0.024 175.822 176.000 -0.336 0.000 0.956 44 Q CA 0.494 56.034 55.803 -0.437 0.000 0.917 44 Q CB -0.018 28.153 28.738 -0.945 0.000 0.997 44 Q HN 0.224 nan 8.270 nan 0.000 0.497 45 R N 0.652 121.026 120.500 -0.209 0.000 2.643 45 R HA 0.245 4.593 4.340 0.013 0.000 0.270 45 R C 1.225 177.477 176.300 -0.081 0.000 1.061 45 R CA 0.680 56.692 56.100 -0.146 0.000 1.107 45 R CB 0.299 30.502 30.300 -0.161 0.000 0.999 45 R HN 0.286 nan 8.270 nan 0.000 0.460 46 A N 3.608 126.414 122.820 -0.022 0.000 1.978 46 A HA -0.098 4.229 4.320 0.013 0.000 0.220 46 A C 0.342 178.057 177.584 0.219 0.000 1.170 46 A CA 1.545 53.638 52.037 0.094 0.000 0.636 46 A CB -0.218 18.886 19.000 0.172 0.000 0.810 46 A HN 0.763 nan 8.150 nan 0.000 0.448 47 W N -4.369 116.896 121.300 -0.057 0.000 3.161 47 W HA 0.656 5.325 4.660 0.014 0.000 0.314 47 W C -0.588 175.921 176.519 -0.016 0.000 1.245 47 W CA -0.738 56.580 57.345 -0.046 0.000 1.191 47 W CB 0.456 29.864 29.460 -0.087 0.000 1.392 47 W HN -0.172 nan 8.180 nan 0.000 0.568 48 R N 0.808 121.329 120.500 0.035 0.000 2.470 48 R HA 0.429 4.777 4.340 0.013 0.000 0.210 48 R C 0.100 176.455 176.300 0.091 0.000 0.873 48 R CA 0.265 56.288 56.100 -0.129 0.000 1.015 48 R CB 1.087 31.346 30.300 -0.069 0.000 1.348 48 R HN 0.482 nan 8.270 nan 0.000 0.650 49 I N 0.947 121.744 120.570 0.379 0.000 2.498 49 I HA 0.467 4.644 4.170 0.013 0.000 0.290 49 I C -0.819 175.644 176.117 0.577 0.000 1.032 49 I CA -0.993 60.573 61.300 0.443 0.000 1.073 49 I CB 2.221 40.422 38.000 0.335 0.000 1.251 49 I HN -0.071 nan 8.210 nan 0.000 0.426 50 A N 5.987 129.065 122.820 0.431 0.000 2.350 50 A HA 0.853 5.180 4.320 0.013 0.000 0.324 50 A C -1.107 176.564 177.584 0.144 0.000 1.118 50 A CA -0.516 51.631 52.037 0.182 0.000 0.783 50 A CB 1.767 20.689 19.000 -0.131 0.000 1.236 50 A HN 0.410 nan 8.150 nan 0.000 0.457 51 V N 3.652 123.650 119.914 0.140 0.000 2.443 51 V HA 0.493 4.620 4.120 0.013 0.000 0.293 51 V C -0.275 175.818 176.094 -0.003 0.000 1.021 51 V CA -0.447 61.874 62.300 0.034 0.000 0.848 51 V CB 1.329 33.215 31.823 0.104 0.000 0.998 51 V HN 1.042 nan 8.190 nan 0.000 0.424 52 Q N 6.470 126.236 119.800 -0.056 0.000 2.399 52 Q HA 0.652 4.999 4.340 0.013 0.000 0.276 52 Q C -2.956 173.014 176.000 -0.050 0.000 1.098 52 Q CA -2.363 53.417 55.803 -0.038 0.000 0.827 52 Q CB 3.166 31.889 28.738 -0.025 0.000 1.386 52 Q HN 0.414 nan 8.270 nan 0.000 0.443 53 P HA 0.311 nan 4.420 nan 0.000 0.271 53 P C -0.472 176.815 177.300 -0.021 0.000 1.216 53 P CA 0.399 63.487 63.100 -0.019 0.000 0.771 53 P CB 0.851 32.548 31.700 -0.005 0.000 0.864 54 G N 1.745 110.533 108.800 -0.019 0.000 0.000 54 G HA2 0.112 4.080 3.960 0.013 0.000 0.000 54 G HA3 0.112 4.080 3.960 0.013 0.000 0.000 54 G C 0.065 174.964 174.900 -0.003 0.000 0.000 54 G CA -0.383 44.710 45.100 -0.012 0.000 0.000 54 G HN 0.276 nan 8.290 nan 0.000 0.000 55 E N 0.533 120.736 120.200 0.004 0.000 2.358 55 E HA 0.036 4.394 4.350 0.013 0.000 0.195 55 E C 2.473 179.083 176.600 0.017 0.000 1.010 55 E CA 0.051 56.459 56.400 0.012 0.000 0.856 55 E CB 0.174 29.881 29.700 0.012 0.000 0.795 55 E HN 0.508 nan 8.360 nan 0.000 0.504 56 L N 0.765 121.995 121.223 0.012 0.000 2.013 56 L HA -0.219 4.129 4.340 0.013 0.000 0.212 56 L C 0.439 177.329 176.870 0.032 0.000 1.073 56 L CA 1.300 56.151 54.840 0.017 0.000 0.753 56 L CB -0.242 41.821 42.059 0.006 0.000 0.890 56 L HN 0.111 nan 8.230 nan 0.000 0.432 57 D N 0.269 120.686 120.400 0.028 0.000 2.723 57 D HA -0.182 4.465 4.640 0.013 0.000 0.236 57 D C -0.428 175.933 176.300 0.102 0.000 1.138 57 D CA 0.903 54.942 54.000 0.066 0.000 0.676 57 D CB -0.570 40.282 40.800 0.086 0.000 1.069 57 D HN 0.393 nan 8.370 nan 0.000 0.430 58 D N -1.142 119.304 120.400 0.077 0.000 2.677 58 D HA 0.349 4.996 4.640 0.013 0.000 0.298 58 D C -0.967 175.355 176.300 0.037 0.000 1.250 58 D CA -0.717 53.346 54.000 0.105 0.000 0.888 58 D CB 0.945 41.777 40.800 0.054 0.000 1.397 58 D HN 0.013 nan 8.370 nan 0.000 0.461 59 L N 1.373 122.551 121.223 -0.075 0.000 2.410 59 L HA 0.494 4.841 4.340 0.013 0.000 0.273 59 L C 0.848 177.507 176.870 -0.351 0.000 1.144 59 L CA 0.445 54.994 54.840 -0.485 0.000 0.863 59 L CB 0.635 42.354 42.059 -0.566 0.000 1.140 59 L HN 0.504 nan 8.230 nan 0.000 0.463 60 A N 5.287 127.844 122.820 -0.439 0.000 1.984 60 A HA 0.223 4.551 4.320 0.013 0.000 0.214 60 A C -0.131 177.443 177.584 -0.016 0.000 1.173 60 A CA 1.248 53.183 52.037 -0.169 0.000 0.673 60 A CB -0.262 18.703 19.000 -0.059 0.000 0.830 60 A HN 0.881 nan 8.150 nan 0.000 0.453 61 Y N -5.033 115.157 120.300 -0.183 0.000 2.662 61 Y HA 0.653 5.210 4.550 0.013 0.000 0.334 61 Y C -0.822 175.023 175.900 -0.091 0.000 1.185 61 Y CA -1.383 56.670 58.100 -0.079 0.000 1.074 61 Y CB 0.464 38.939 38.460 0.025 0.000 1.330 61 Y HN 0.295 nan 8.280 nan 0.000 0.458 62 A N 1.039 123.940 122.820 0.135 0.000 2.374 62 A HA 0.789 5.117 4.320 0.013 0.000 0.305 62 A C -0.338 177.301 177.584 0.092 0.000 1.053 62 A CA -0.471 51.602 52.037 0.060 0.000 0.726 62 A CB 0.972 20.003 19.000 0.052 0.000 1.229 62 A HN 1.592 nan 8.150 nan 0.000 0.431 63 G N 1.600 110.247 108.800 -0.255 0.000 2.327 63 G HA2 0.538 4.505 3.960 0.013 0.000 0.302 63 G HA3 0.538 4.505 3.960 0.013 0.000 0.302 63 G C -0.503 174.305 174.900 -0.153 0.000 1.113 63 G CA -0.353 44.351 45.100 -0.661 0.000 0.921 63 G HN 0.659 nan 8.290 nan 0.000 0.425 64 L N 2.252 123.492 121.223 0.029 0.000 2.272 64 L HA 0.416 4.764 4.340 0.013 0.000 0.289 64 L C 0.422 177.125 176.870 -0.279 0.000 1.032 64 L CA -0.612 54.222 54.840 -0.010 0.000 0.810 64 L CB 1.774 43.891 42.059 0.097 0.000 1.205 64 L HN 0.538 nan 8.230 nan 0.000 0.422 65 E N 3.239 123.181 120.200 -0.431 0.000 2.216 65 E HA 0.523 4.880 4.350 0.013 0.000 0.279 65 E C -0.972 175.393 176.600 -0.392 0.000 0.997 65 E CA -0.708 55.247 56.400 -0.742 0.000 0.817 65 E CB 1.788 31.103 29.700 -0.642 0.000 1.096 65 E HN 0.425 nan 8.360 nan 0.000 0.393 66 V N 1.081 120.789 119.914 -0.344 0.000 3.019 66 V HA 0.368 4.496 4.120 0.013 0.000 0.317 66 V C 0.188 176.211 176.094 -0.118 0.000 1.094 66 V CA -0.724 61.462 62.300 -0.190 0.000 1.000 66 V CB 1.843 33.575 31.823 -0.152 0.000 1.060 66 V HN 0.665 nan 8.190 nan 0.000 0.443 67 D N 1.262 121.609 120.400 -0.088 0.000 2.355 67 D HA 0.168 4.816 4.640 0.013 0.000 0.218 67 D C 0.054 176.351 176.300 -0.004 0.000 1.004 67 D CA 1.433 55.410 54.000 -0.038 0.000 0.880 67 D CB 0.081 40.852 40.800 -0.047 0.000 0.911 67 D HN 1.010 nan 8.370 nan 0.000 0.528 68 D N -2.877 117.478 120.400 -0.076 0.000 2.769 68 D HA 0.312 4.960 4.640 0.013 0.000 0.309 68 D C 0.540 176.427 176.300 -0.688 0.000 1.315 68 D CA -0.443 53.436 54.000 -0.201 0.000 0.780 68 D CB 0.400 41.121 40.800 -0.133 0.000 1.312 68 D HN -0.196 nan 8.370 nan 0.000 0.437 69 A N 0.127 122.366 122.820 -0.968 0.000 1.902 69 A HA 0.162 4.490 4.320 0.013 0.000 0.217 69 A C 2.214 179.518 177.584 -0.467 0.000 1.181 69 A CA 2.899 54.317 52.037 -1.031 0.000 0.623 69 A CB -1.424 17.247 19.000 -0.548 0.000 0.818 69 A HN 0.859 nan 8.150 nan 0.000 0.443 70 A N -0.117 122.527 122.820 -0.294 0.000 1.877 70 A HA 0.144 4.471 4.320 0.013 0.000 0.216 70 A C 2.537 180.013 177.584 -0.180 0.000 1.186 70 A CA 2.202 54.129 52.037 -0.183 0.000 0.620 70 A CB -1.139 17.784 19.000 -0.129 0.000 0.822 70 A HN 1.141 nan 8.150 nan 0.000 0.443 71 A N -0.578 122.123 122.820 -0.199 0.000 1.917 71 A HA -0.139 4.189 4.320 0.013 0.000 0.219 71 A C 2.168 179.650 177.584 -0.169 0.000 1.182 71 A CA 1.874 53.810 52.037 -0.168 0.000 0.633 71 A CB -0.657 18.247 19.000 -0.159 0.000 0.819 71 A HN 0.638 nan 8.150 nan 0.000 0.448 72 L N -0.611 120.489 121.223 -0.205 0.000 2.093 72 L HA -0.127 4.221 4.340 0.013 0.000 0.208 72 L C 2.252 179.044 176.870 -0.130 0.000 1.085 72 L CA 1.992 56.748 54.840 -0.141 0.000 0.755 72 L CB -0.367 41.641 42.059 -0.086 0.000 0.904 72 L HN 0.302 nan 8.230 nan 0.000 0.435 73 E N -0.297 119.824 120.200 -0.131 0.000 2.106 73 E HA -0.165 4.193 4.350 0.013 0.000 0.192 73 E C 2.369 178.907 176.600 -0.103 0.000 0.984 73 E CA 0.849 57.193 56.400 -0.094 0.000 0.806 73 E CB -0.230 29.424 29.700 -0.076 0.000 0.750 73 E HN 0.476 nan 8.360 nan 0.000 0.458 74 R N -0.228 120.205 120.500 -0.113 0.000 2.096 74 R HA -0.075 4.273 4.340 0.013 0.000 0.235 74 R C 2.249 178.471 176.300 -0.131 0.000 1.127 74 R CA 1.302 57.338 56.100 -0.107 0.000 0.968 74 R CB -0.213 30.025 30.300 -0.104 0.000 0.861 74 R HN 0.102 nan 8.270 nan 0.000 0.440 75 M N 0.185 119.690 119.600 -0.157 0.000 2.175 75 M HA -0.030 4.457 4.480 0.013 0.000 0.264 75 M C 2.026 178.159 176.300 -0.278 0.000 1.063 75 M CA 1.494 56.677 55.300 -0.195 0.000 1.119 75 M CB -0.179 32.309 32.600 -0.187 0.000 1.377 75 M HN 0.119 nan 8.290 nan 0.000 0.415 76 A N -0.182 122.455 122.820 -0.305 0.000 1.902 76 A HA -0.172 4.156 4.320 0.013 0.000 0.217 76 A C 1.864 179.293 177.584 -0.259 0.000 1.181 76 A CA 2.075 53.819 52.037 -0.489 0.000 0.623 76 A CB -1.025 17.812 19.000 -0.271 0.000 0.818 76 A HN 0.518 nan 8.150 nan 0.000 0.443 77 D N -0.413 119.912 120.400 -0.124 0.000 2.123 77 D HA -0.147 4.500 4.640 0.013 0.000 0.196 77 D C 1.877 178.139 176.300 -0.063 0.000 0.992 77 D CA 1.513 55.482 54.000 -0.051 0.000 0.833 77 D CB -0.267 40.505 40.800 -0.046 0.000 0.954 77 D HN 0.523 nan 8.370 nan 0.000 0.455 78 K N 0.233 120.568 120.400 -0.109 0.000 2.057 78 K HA -0.063 4.265 4.320 0.013 0.000 0.207 78 K C 2.277 178.816 176.600 -0.102 0.000 1.049 78 K CA 0.611 56.834 56.287 -0.107 0.000 0.931 78 K CB -0.090 32.328 32.500 -0.137 0.000 0.714 78 K HN 0.087 nan 8.250 nan 0.000 0.440 79 L N 0.403 121.532 121.223 -0.156 0.000 2.046 79 L HA -0.202 4.146 4.340 0.013 0.000 0.208 79 L C 2.587 179.506 176.870 0.083 0.000 1.077 79 L CA 1.225 56.011 54.840 -0.091 0.000 0.747 79 L CB -0.454 41.431 42.059 -0.289 0.000 0.896 79 L HN 0.193 nan 8.230 nan 0.000 0.432 80 R N 0.064 120.651 120.500 0.145 0.000 2.097 80 R HA -0.230 4.117 4.340 0.013 0.000 0.236 80 R C 2.268 178.619 176.300 0.084 0.000 1.135 80 R CA 1.835 58.053 56.100 0.196 0.000 0.934 80 R CB -0.603 29.805 30.300 0.179 0.000 0.846 80 R HN 0.484 nan 8.270 nan 0.000 0.431 81 Q N -0.083 119.738 119.800 0.036 0.000 2.135 81 Q HA -0.113 4.235 4.340 0.013 0.000 0.204 81 Q C 1.871 177.875 176.000 0.007 0.000 0.981 81 Q CA 1.707 57.517 55.803 0.012 0.000 0.856 81 Q CB -0.086 28.646 28.738 -0.010 0.000 0.902 81 Q HN 0.385 nan 8.270 nan 0.000 0.425 82 A N -0.269 122.552 122.820 0.003 0.000 2.238 82 A HA 0.292 4.620 4.320 0.013 0.000 0.208 82 A C 1.485 179.084 177.584 0.026 0.000 1.177 82 A CA 0.679 52.715 52.037 -0.001 0.000 0.804 82 A CB -0.351 18.630 19.000 -0.031 0.000 0.823 82 A HN 0.456 nan 8.150 nan 0.000 0.482 83 G N -1.215 107.612 108.800 0.045 0.000 2.153 83 G HA2 -0.207 3.761 3.960 0.013 0.000 0.252 83 G HA3 -0.207 3.761 3.960 0.013 0.000 0.252 83 G C 0.133 175.076 174.900 0.072 0.000 0.994 83 G CA 0.255 45.385 45.100 0.050 0.000 0.698 83 G HN 0.806 nan 8.290 nan 0.000 0.521 84 V N 1.069 121.050 119.914 0.111 0.000 2.432 84 V HA 0.637 4.765 4.120 0.013 0.000 0.271 84 V C 1.072 177.302 176.094 0.227 0.000 1.046 84 V CA -0.280 62.110 62.300 0.149 0.000 0.945 84 V CB 1.105 33.028 31.823 0.168 0.000 0.992 84 V HN 1.063 nan 8.190 nan 0.000 0.471 85 A N 6.684 129.588 122.820 0.141 0.000 2.488 85 A HA 0.683 5.011 4.320 0.013 0.000 0.249 85 A C -0.469 177.233 177.584 0.197 0.000 1.083 85 A CA 0.049 52.139 52.037 0.089 0.000 0.768 85 A CB -0.236 18.771 19.000 0.011 0.000 1.017 85 A HN 1.078 nan 8.150 nan 0.000 0.496 86 F N -0.602 119.356 119.950 0.014 0.000 2.668 86 F HA 0.780 5.315 4.527 0.013 0.000 0.309 86 F C -0.571 175.239 175.800 0.018 0.000 1.117 86 F CA -0.740 57.273 58.000 0.022 0.000 0.951 86 F CB 1.366 40.383 39.000 0.029 0.000 1.323 86 F HN 0.325 nan 8.300 nan 0.000 0.451 87 T N 1.591 116.239 114.554 0.156 0.000 2.881 87 T HA 0.419 4.776 4.350 0.013 0.000 0.290 87 T C -0.857 173.958 174.700 0.192 0.000 1.000 87 T CA -0.684 61.451 62.100 0.058 0.000 0.978 87 T CB 1.693 70.573 68.868 0.019 0.000 0.997 87 T HN 0.832 nan 8.240 nan 0.000 0.443 88 R N 1.610 122.213 120.500 0.171 0.000 2.442 88 R HA 0.463 4.810 4.340 0.013 0.000 0.291 88 R C 0.812 177.177 176.300 0.109 0.000 1.069 88 R CA -0.193 56.014 56.100 0.178 0.000 1.022 88 R CB 0.244 30.640 30.300 0.160 0.000 0.976 88 R HN 0.835 nan 8.270 nan 0.000 0.443 89 G N 3.137 112.001 108.800 0.107 0.000 2.441 89 G HA2 -0.012 3.955 3.960 0.013 0.000 0.243 89 G HA3 -0.012 3.955 3.960 0.013 0.000 0.243 89 G C -0.445 174.485 174.900 0.050 0.000 1.281 89 G CA -0.583 44.557 45.100 0.067 0.000 0.854 89 G HN 0.811 nan 8.290 nan 0.000 0.560 90 D N 0.599 121.014 120.400 0.025 0.000 2.423 90 D HA 0.130 4.777 4.640 0.013 0.000 0.255 90 D C 1.218 177.523 176.300 0.010 0.000 1.174 90 D CA -0.776 53.234 54.000 0.017 0.000 1.008 90 D CB 0.648 41.450 40.800 0.004 0.000 1.101 90 D HN 0.309 nan 8.370 nan 0.000 0.516 91 E N 0.215 120.419 120.200 0.007 0.000 2.114 91 E HA -0.235 4.123 4.350 0.013 0.000 0.199 91 E C 1.944 178.536 176.600 -0.013 0.000 1.008 91 E CA 2.265 58.666 56.400 0.001 0.000 0.810 91 E CB -0.800 28.901 29.700 0.001 0.000 0.739 91 E HN 0.543 nan 8.360 nan 0.000 0.456 92 A N 0.188 122.996 122.820 -0.020 0.000 1.865 92 A HA -0.195 4.133 4.320 0.013 0.000 0.217 92 A C 2.255 179.810 177.584 -0.049 0.000 1.191 92 A CA 1.777 53.793 52.037 -0.035 0.000 0.623 92 A CB -0.939 18.039 19.000 -0.037 0.000 0.826 92 A HN 0.376 nan 8.150 nan 0.000 0.444 93 L N -0.763 120.434 121.223 -0.044 0.000 2.093 93 L HA -0.075 4.272 4.340 0.013 0.000 0.208 93 L C 2.539 179.381 176.870 -0.047 0.000 1.085 93 L CA 1.875 56.679 54.840 -0.059 0.000 0.755 93 L CB -0.434 41.598 42.059 -0.045 0.000 0.904 93 L HN 0.442 nan 8.230 nan 0.000 0.435 94 M N -1.580 118.009 119.600 -0.019 0.000 2.117 94 M HA -0.216 4.272 4.480 0.013 0.000 0.262 94 M C 2.191 178.475 176.300 -0.026 0.000 1.065 94 M CA 1.445 56.739 55.300 -0.010 0.000 1.114 94 M CB -0.387 32.214 32.600 0.002 0.000 1.361 94 M HN 0.268 nan 8.290 nan 0.000 0.408 95 Q N 0.091 119.870 119.800 -0.035 0.000 2.079 95 Q HA -0.155 4.193 4.340 0.013 0.000 0.200 95 Q C 2.031 177.986 176.000 -0.075 0.000 0.974 95 Q CA 1.354 57.131 55.803 -0.044 0.000 0.840 95 Q CB -0.453 28.259 28.738 -0.042 0.000 0.898 95 Q HN 0.526 nan 8.270 nan 0.000 0.430 96 Q N 0.233 119.971 119.800 -0.104 0.000 2.079 96 Q HA -0.077 4.271 4.340 0.013 0.000 0.200 96 Q C 1.781 177.646 176.000 -0.225 0.000 0.974 96 Q CA 1.053 56.752 55.803 -0.174 0.000 0.840 96 Q CB 0.177 28.805 28.738 -0.184 0.000 0.898 96 Q HN 0.285 nan 8.270 nan 0.000 0.430 97 R N 0.378 120.799 120.500 -0.133 0.000 2.275 97 R HA 0.057 4.405 4.340 0.013 0.000 0.199 97 R C 0.339 176.728 176.300 0.149 0.000 0.989 97 R CA 0.108 56.189 56.100 -0.031 0.000 1.016 97 R CB 0.101 30.383 30.300 -0.030 0.000 0.918 97 R HN 0.189 nan 8.270 nan 0.000 0.473 98 K N 0.365 120.795 120.400 0.051 0.000 3.161 98 K HA -0.118 4.210 4.320 0.013 0.000 0.270 98 K C -0.209 176.416 176.600 0.041 0.000 1.115 98 K CA 0.727 57.057 56.287 0.071 0.000 0.789 98 K CB -1.793 30.804 32.500 0.163 0.000 1.256 98 K HN 0.219 nan 8.250 nan 0.000 0.492 99 V N -3.798 116.117 119.914 0.002 0.000 3.046 99 V HA 0.474 4.601 4.120 0.013 0.000 0.316 99 V C 1.223 177.263 176.094 -0.091 0.000 1.104 99 V CA -1.119 61.168 62.300 -0.021 0.000 1.006 99 V CB 1.900 33.736 31.823 0.021 0.000 1.058 99 V HN 0.171 nan 8.190 nan 0.000 0.440 100 M N 1.360 120.799 119.600 -0.268 0.000 2.506 100 M HA 0.419 4.907 4.480 0.013 0.000 0.260 100 M C 0.829 176.950 176.300 -0.297 0.000 1.104 100 M CA 1.272 56.346 55.300 -0.376 0.000 1.112 100 M CB 0.434 32.639 32.600 -0.657 0.000 1.401 100 M HN 1.018 nan 8.290 nan 0.000 0.473 101 G N 1.081 109.742 108.800 -0.231 0.000 2.655 101 G HA2 0.575 4.543 3.960 0.013 0.000 0.296 101 G HA3 0.575 4.543 3.960 0.013 0.000 0.296 101 G C -1.906 173.126 174.900 0.219 0.000 1.485 101 G CA -0.812 44.362 45.100 0.122 0.000 0.869 101 G HN 0.253 nan 8.290 nan 0.000 0.540 102 L N -0.974 120.376 121.223 0.211 0.000 2.653 102 L HA 0.868 5.216 4.340 0.013 0.000 0.257 102 L C -1.772 175.206 176.870 0.180 0.000 0.969 102 L CA -1.315 53.661 54.840 0.227 0.000 0.869 102 L CB 1.810 44.013 42.059 0.240 0.000 1.439 102 L HN 0.459 nan 8.230 nan 0.000 0.414 103 L N 1.853 123.173 121.223 0.162 0.000 2.313 103 L HA 0.654 5.002 4.340 0.013 0.000 0.283 103 L C -0.779 176.189 176.870 0.163 0.000 1.013 103 L CA -0.583 54.353 54.840 0.160 0.000 0.816 103 L CB 1.854 43.934 42.059 0.035 0.000 1.236 103 L HN 0.677 nan 8.230 nan 0.000 0.419 104 C N 4.915 124.324 119.300 0.183 0.000 2.319 104 C HA 0.798 5.266 4.460 0.013 0.000 0.335 104 C C 0.368 175.460 174.990 0.170 0.000 1.274 104 C CA -0.633 58.473 59.018 0.147 0.000 1.806 104 C CB 0.227 28.025 27.740 0.097 0.000 2.329 104 C HN 0.766 nan 8.230 nan 0.000 0.524 105 L N 1.489 122.800 121.223 0.147 0.000 2.630 105 L HA 0.748 5.096 4.340 0.013 0.000 0.249 105 L C -1.371 175.557 176.870 0.095 0.000 1.130 105 L CA -0.780 54.145 54.840 0.143 0.000 0.987 105 L CB 1.256 43.425 42.059 0.182 0.000 1.575 105 L HN 0.509 nan 8.230 nan 0.000 0.386 106 Q N 0.348 120.179 119.800 0.052 0.000 2.379 106 Q HA 0.343 4.691 4.340 0.013 0.000 0.278 106 Q C -1.823 174.061 176.000 -0.193 0.000 1.068 106 Q CA -0.888 54.899 55.803 -0.027 0.000 0.816 106 Q CB 2.786 31.497 28.738 -0.045 0.000 1.387 106 Q HN 0.785 nan 8.270 nan 0.000 0.413 107 D N 0.514 120.721 120.400 -0.323 0.000 2.411 107 D HA 0.133 4.781 4.640 0.013 0.000 0.251 107 D C -1.869 173.949 176.300 -0.803 0.000 1.201 107 D CA -1.706 51.737 54.000 -0.929 0.000 0.996 107 D CB 0.137 40.562 40.800 -0.624 0.000 1.101 107 D HN 0.134 nan 8.370 nan 0.000 0.504 108 P HA -0.068 nan 4.420 nan 0.000 0.222 108 P C 0.072 176.738 177.300 -1.057 0.000 1.142 108 P CA 1.178 63.663 63.100 -1.024 0.000 0.788 108 P CB -0.119 30.840 31.700 -1.236 0.000 0.767 109 F N -2.685 117.161 119.950 -0.173 0.000 2.791 109 F HA 0.471 5.006 4.527 0.013 0.000 0.308 109 F C 1.563 177.327 175.800 -0.061 0.000 1.138 109 F CA 0.017 57.964 58.000 -0.089 0.000 1.294 109 F CB 0.153 39.119 39.000 -0.057 0.000 0.975 109 F HN -0.067 nan 8.300 nan 0.000 0.512 110 G N 0.857 109.655 108.800 -0.002 0.000 2.175 110 G HA2 -0.303 3.665 3.960 0.013 0.000 0.244 110 G HA3 -0.303 3.665 3.960 0.013 0.000 0.244 110 G C -0.085 174.831 174.900 0.027 0.000 0.982 110 G CA -0.179 44.930 45.100 0.015 0.000 0.641 110 G HN 0.280 nan 8.290 nan 0.000 0.527 111 L N 2.879 124.127 121.223 0.041 0.000 2.369 111 L HA 0.631 4.979 4.340 0.013 0.000 0.279 111 L C -1.977 174.929 176.870 0.060 0.000 1.108 111 L CA -2.173 52.700 54.840 0.055 0.000 0.852 111 L CB 0.383 42.500 42.059 0.096 0.000 1.169 111 L HN -0.086 nan 8.230 nan 0.000 0.452 112 P HA 0.189 nan 4.420 nan 0.000 0.267 112 P C -1.070 176.323 177.300 0.154 0.000 1.205 112 P CA 0.259 63.422 63.100 0.105 0.000 0.765 112 P CB 0.572 32.345 31.700 0.122 0.000 0.828 113 L N 3.054 124.371 121.223 0.156 0.000 2.341 113 L HA 0.528 4.876 4.340 0.013 0.000 0.267 113 L C 0.337 177.315 176.870 0.180 0.000 1.009 113 L CA -0.628 54.327 54.840 0.191 0.000 0.819 113 L CB 2.166 44.351 42.059 0.210 0.000 1.323 113 L HN 0.262 nan 8.230 nan 0.000 0.425 114 E N 3.128 123.444 120.200 0.193 0.000 2.316 114 E HA 0.423 4.781 4.350 0.013 0.000 0.254 114 E C -1.164 175.565 176.600 0.216 0.000 0.902 114 E CA -0.338 56.183 56.400 0.201 0.000 0.801 114 E CB 2.382 32.232 29.700 0.251 0.000 1.270 114 E HN 0.409 nan 8.360 nan 0.000 0.414 115 I N 4.262 124.929 120.570 0.163 0.000 2.371 115 I HA 0.235 4.413 4.170 0.013 0.000 0.290 115 I C -0.353 175.879 176.117 0.191 0.000 1.028 115 I CA -0.407 60.954 61.300 0.102 0.000 1.345 115 I CB -0.114 37.892 38.000 0.011 0.000 1.407 115 I HN 0.526 nan 8.210 nan 0.000 0.501 116 Y N 6.653 126.988 120.300 0.059 0.000 2.677 116 Y HA 0.748 5.306 4.550 0.013 0.000 0.334 116 Y C -1.292 174.713 175.900 0.175 0.000 1.154 116 Y CA -1.505 56.668 58.100 0.122 0.000 1.070 116 Y CB 1.273 39.806 38.460 0.122 0.000 1.294 116 Y HN 0.501 nan 8.280 nan 0.000 0.475 117 Y N -1.146 119.241 120.300 0.144 0.000 2.638 117 Y HA 0.676 5.234 4.550 0.012 0.000 0.335 117 Y C 0.090 176.115 175.900 0.209 0.000 1.155 117 Y CA -1.586 56.538 58.100 0.040 0.000 1.046 117 Y CB 1.652 40.102 38.460 -0.016 0.000 1.303 117 Y HN 1.469 nan 8.280 nan 0.000 0.460 118 G N 2.413 111.223 108.800 0.016 0.000 2.353 118 G HA2 -0.167 3.800 3.960 0.013 0.000 0.294 118 G HA3 -0.167 3.800 3.960 0.013 0.000 0.294 118 G C -2.772 172.139 174.900 0.018 0.000 1.077 118 G CA -0.381 44.667 45.100 -0.087 0.000 1.098 118 G HN 0.649 nan 8.290 nan 0.000 0.511 119 P HA 0.512 nan 4.420 nan 0.000 0.274 119 P C 0.257 177.600 177.300 0.072 0.000 1.237 119 P CA 0.319 63.502 63.100 0.138 0.000 0.793 119 P CB 1.066 32.899 31.700 0.222 0.000 0.977 120 A N 2.260 125.109 122.820 0.048 0.000 2.331 120 A HA 0.384 4.712 4.320 0.013 0.000 0.283 120 A C 0.078 177.688 177.584 0.043 0.000 1.142 120 A CA -0.349 51.725 52.037 0.061 0.000 0.812 120 A CB 0.109 19.155 19.000 0.076 0.000 1.074 120 A HN 0.549 nan 8.150 nan 0.000 0.497 121 E N 1.046 121.285 120.200 0.065 0.000 2.288 121 E HA 0.510 4.868 4.350 0.013 0.000 0.268 121 E C -1.000 175.627 176.600 0.045 0.000 0.885 121 E CA -0.564 55.838 56.400 0.004 0.000 0.767 121 E CB 2.194 31.919 29.700 0.041 0.000 1.220 121 E HN 0.641 nan 8.360 nan 0.000 0.427 122 I N -0.467 120.055 120.570 -0.081 0.000 2.833 122 I HA 0.294 4.472 4.170 0.013 0.000 0.286 122 I C -0.108 175.933 176.117 -0.127 0.000 1.287 122 I CA -0.552 60.712 61.300 -0.059 0.000 1.046 122 I CB -0.096 37.797 38.000 -0.178 0.000 1.612 122 I HN 0.433 nan 8.210 nan 0.000 0.585 123 F N 2.492 122.473 119.950 0.052 0.000 2.333 123 F HA -0.173 4.361 4.527 0.012 0.000 0.300 123 F C 2.691 178.527 175.800 0.061 0.000 1.083 123 F CA 1.430 59.465 58.000 0.060 0.000 1.395 123 F CB -0.243 38.809 39.000 0.087 0.000 1.056 123 F HN 0.628 nan 8.300 nan 0.000 0.529 124 H N -0.460 118.737 119.070 0.211 0.000 2.555 124 H HA 0.106 4.670 4.556 0.013 0.000 0.269 124 H C -0.281 175.107 175.328 0.101 0.000 0.988 124 H CA 0.798 56.928 56.048 0.137 0.000 1.178 124 H CB -0.438 29.387 29.762 0.104 0.000 1.373 124 H HN 0.335 nan 8.280 nan 0.000 0.588 125 E N 2.831 122.866 120.200 -0.275 0.000 3.303 125 E HA 0.237 4.595 4.350 0.013 0.000 0.215 125 E C -2.626 173.937 176.600 -0.062 0.000 1.181 125 E CA -2.159 54.133 56.400 -0.181 0.000 0.998 125 E CB 1.403 30.927 29.700 -0.294 0.000 1.312 125 E HN 0.341 nan 8.360 nan 0.000 0.412 126 P HA -0.152 nan 4.420 nan 0.000 0.263 126 P C -0.120 177.239 177.300 0.098 0.000 1.175 126 P CA 0.113 63.259 63.100 0.077 0.000 0.761 126 P CB 0.322 32.078 31.700 0.093 0.000 0.794 127 F N 4.412 124.359 119.950 -0.004 0.000 2.607 127 F HA 0.198 4.733 4.527 0.012 0.000 0.374 127 F C -0.273 175.554 175.800 0.045 0.000 1.104 127 F CA -0.072 57.942 58.000 0.022 0.000 1.296 127 F CB 0.134 39.161 39.000 0.046 0.000 1.085 127 F HN 0.171 nan 8.300 nan 0.000 0.584 128 L N 9.579 130.374 121.223 -0.714 0.000 2.446 128 L HA 0.553 4.900 4.340 0.013 0.000 0.268 128 L C -2.518 173.844 176.870 -0.847 0.000 0.975 128 L CA -2.203 52.264 54.840 -0.622 0.000 0.848 128 L CB 1.295 43.198 42.059 -0.259 0.000 1.225 128 L HN 0.423 nan 8.230 nan 0.000 0.410 129 P HA 0.165 nan 4.420 nan 0.000 0.269 129 P C -0.291 176.904 177.300 -0.174 0.000 1.215 129 P CA -0.074 62.776 63.100 -0.418 0.000 0.780 129 P CB 0.982 32.607 31.700 -0.125 0.000 0.898 130 S N -0.341 115.333 115.700 -0.043 0.000 2.535 130 S HA 0.362 4.840 4.470 0.013 0.000 0.214 130 S C 0.725 175.302 174.600 -0.038 0.000 0.980 130 S CA 0.106 58.288 58.200 -0.031 0.000 0.907 130 S CB 0.062 63.268 63.200 0.009 0.000 0.790 130 S HN 0.769 nan 8.310 nan 0.000 0.510 131 A N 1.701 124.509 122.820 -0.019 0.000 2.594 131 A HA 0.706 5.034 4.320 0.013 0.000 0.291 131 A C -3.169 174.394 177.584 -0.035 0.000 1.105 131 A CA -1.897 50.117 52.037 -0.038 0.000 0.694 131 A CB 0.443 19.422 19.000 -0.034 0.000 1.291 131 A HN -0.047 nan 8.150 nan 0.000 0.410 132 P HA 0.306 nan 4.420 nan 0.000 0.266 132 P C -0.893 176.380 177.300 -0.044 0.000 1.419 132 P CA 0.376 63.409 63.100 -0.112 0.000 1.112 132 P CB 0.384 31.930 31.700 -0.256 0.000 1.438 133 V N 2.926 122.846 119.914 0.009 0.000 2.668 133 V HA 0.207 4.335 4.120 0.013 0.000 0.304 133 V C 1.393 177.487 176.094 -0.001 0.000 1.071 133 V CA -0.131 62.185 62.300 0.028 0.000 0.894 133 V CB 2.050 33.892 31.823 0.030 0.000 1.008 133 V HN 0.438 nan 8.190 nan 0.000 0.425 134 S N 4.657 120.358 115.700 0.002 0.000 2.419 134 S HA 0.335 4.813 4.470 0.013 0.000 0.233 134 S C 0.866 175.481 174.600 0.025 0.000 1.016 134 S CA 0.905 59.118 58.200 0.022 0.000 0.974 134 S CB -0.209 63.014 63.200 0.039 0.000 0.786 134 S HN 2.336 nan 8.310 nan 0.000 0.492 135 G N -0.672 108.064 108.800 -0.106 0.000 2.352 135 G HA2 0.390 4.358 3.960 0.013 0.000 0.302 135 G HA3 0.390 4.358 3.960 0.013 0.000 0.302 135 G C -1.487 173.161 174.900 -0.420 0.000 1.370 135 G CA -1.104 43.930 45.100 -0.110 0.000 0.918 135 G HN 0.191 nan 8.290 nan 0.000 0.610 136 F N -0.566 119.371 119.950 -0.022 0.000 2.522 136 F HA 0.618 5.153 4.527 0.014 0.000 0.324 136 F C 0.608 176.368 175.800 -0.068 0.000 1.077 136 F CA -0.977 56.979 58.000 -0.074 0.000 0.944 136 F CB 2.519 41.429 39.000 -0.149 0.000 1.175 136 F HN 0.264 nan 8.300 nan 0.000 0.468 137 V N 2.274 122.258 119.914 0.116 0.000 2.353 137 V HA 0.282 4.410 4.120 0.013 0.000 0.264 137 V C 0.305 176.420 176.094 0.035 0.000 1.049 137 V CA 0.187 62.516 62.300 0.048 0.000 0.896 137 V CB 0.078 31.907 31.823 0.010 0.000 1.025 137 V HN 1.072 nan 8.190 nan 0.000 0.475 138 T N 1.811 116.377 114.554 0.020 0.000 2.614 138 T HA 0.675 5.032 4.350 0.013 0.000 0.163 138 T C 1.166 175.864 174.700 -0.003 0.000 0.806 138 T CA 0.751 62.850 62.100 -0.002 0.000 1.020 138 T CB 0.080 68.931 68.868 -0.027 0.000 2.539 138 T HN 1.339 nan 8.240 nan 0.000 0.380 139 G N 1.595 110.394 108.800 -0.002 0.000 2.611 139 G HA2 -0.404 3.564 3.960 0.013 0.000 0.301 139 G HA3 -0.404 3.564 3.960 0.013 0.000 0.301 139 G C 0.517 175.416 174.900 -0.000 0.000 1.233 139 G CA 1.094 46.199 45.100 0.008 0.000 0.993 139 G HN 0.851 nan 8.290 nan 0.000 0.553 140 D N 0.447 120.846 120.400 -0.002 0.000 2.265 140 D HA -0.024 4.624 4.640 0.013 0.000 0.208 140 D C 2.459 178.743 176.300 -0.025 0.000 0.977 140 D CA 1.829 55.821 54.000 -0.015 0.000 0.871 140 D CB -0.084 40.705 40.800 -0.017 0.000 0.925 140 D HN 0.547 nan 8.370 nan 0.000 0.485 141 Q N -0.532 119.256 119.800 -0.021 0.000 2.365 141 Q HA 0.277 4.625 4.340 0.013 0.000 0.203 141 Q C 0.976 176.971 176.000 -0.009 0.000 0.929 141 Q CA 0.170 55.959 55.803 -0.022 0.000 0.948 141 Q CB 0.598 29.321 28.738 -0.026 0.000 1.043 141 Q HN 0.302 nan 8.270 nan 0.000 0.505 142 G N 1.403 110.197 108.800 -0.009 0.000 2.698 142 G HA2 -0.315 3.653 3.960 0.013 0.000 0.233 142 G HA3 -0.315 3.653 3.960 0.013 0.000 0.233 142 G C 0.216 175.116 174.900 0.001 0.000 1.352 142 G CA -0.174 44.927 45.100 0.001 0.000 0.879 142 G HN 0.259 nan 8.290 nan 0.000 0.567 143 I N 1.355 121.932 120.570 0.011 0.000 2.617 143 I HA 0.457 4.635 4.170 0.013 0.000 0.256 143 I C 1.707 177.831 176.117 0.011 0.000 1.167 143 I CA 2.881 64.179 61.300 -0.004 0.000 1.469 143 I CB -0.444 37.560 38.000 0.007 0.000 1.098 143 I HN 2.010 nan 8.210 nan 0.000 0.436 144 G N -0.930 107.898 108.800 0.047 0.000 2.441 144 G HA2 0.169 4.137 3.960 0.013 0.000 0.222 144 G HA3 0.169 4.137 3.960 0.013 0.000 0.222 144 G C -1.058 173.905 174.900 0.105 0.000 1.254 144 G CA -0.143 44.970 45.100 0.022 0.000 0.959 144 G HN 0.580 nan 8.290 nan 0.000 0.474 145 H N -1.235 117.912 119.070 0.128 0.000 2.966 145 H HA 0.805 5.368 4.556 0.012 0.000 0.330 145 H C -1.479 174.021 175.328 0.287 0.000 1.292 145 H CA -0.746 55.365 56.048 0.105 0.000 1.127 145 H CB 2.220 31.919 29.762 -0.105 0.000 1.863 145 H HN 1.344 nan 8.280 nan 0.000 0.543 146 F N -0.789 119.383 119.950 0.370 0.000 2.654 146 F HA 0.560 5.095 4.527 0.013 0.000 0.308 146 F C -2.168 173.687 175.800 0.091 0.000 1.108 146 F CA -1.148 56.987 58.000 0.224 0.000 0.957 146 F CB 1.192 40.296 39.000 0.175 0.000 1.309 146 F HN 0.294 nan 8.300 nan 0.000 0.446 147 V N 3.045 123.070 119.914 0.184 0.000 2.364 147 V HA 0.504 4.632 4.120 0.013 0.000 0.272 147 V C -0.124 176.085 176.094 0.192 0.000 1.036 147 V CA -0.487 61.836 62.300 0.039 0.000 0.880 147 V CB 0.999 32.853 31.823 0.052 0.000 0.991 147 V HN 0.792 nan 8.190 nan 0.000 0.460 148 R N 4.235 124.759 120.500 0.041 0.000 2.254 148 R HA 0.432 4.780 4.340 0.013 0.000 0.318 148 R C -0.715 175.575 176.300 -0.016 0.000 1.031 148 R CA -0.082 56.082 56.100 0.107 0.000 0.905 148 R CB 0.448 30.770 30.300 0.037 0.000 1.050 148 R HN 0.729 nan 8.270 nan 0.000 0.456 149 C N 5.670 125.001 119.300 0.052 0.000 2.514 149 C HA 0.581 5.049 4.460 0.013 0.000 0.392 149 C C -0.072 174.857 174.990 -0.100 0.000 1.294 149 C CA -0.596 58.412 59.018 -0.016 0.000 1.957 149 C CB -0.200 27.599 27.740 0.099 0.000 2.541 149 C HN 0.657 nan 8.230 nan 0.000 0.569 150 V N 2.121 121.898 119.914 -0.228 0.000 3.007 150 V HA 0.596 4.724 4.120 0.013 0.000 0.311 150 V C -2.538 173.257 176.094 -0.498 0.000 1.120 150 V CA -1.653 60.388 62.300 -0.431 0.000 0.980 150 V CB 1.739 33.344 31.823 -0.364 0.000 1.033 150 V HN 0.530 nan 8.190 nan 0.000 0.429 151 P HA 0.156 nan 4.420 nan 0.000 0.224 151 P C -0.174 176.912 177.300 -0.357 0.000 1.157 151 P CA 1.016 63.828 63.100 -0.479 0.000 0.799 151 P CB 0.282 31.700 31.700 -0.470 0.000 0.809 152 D N -1.371 118.764 120.400 -0.442 0.000 2.421 152 D HA 0.132 4.780 4.640 0.013 0.000 0.254 152 D C 0.575 176.837 176.300 -0.062 0.000 1.238 152 D CA -0.188 53.739 54.000 -0.122 0.000 0.919 152 D CB 0.952 41.814 40.800 0.103 0.000 1.152 152 D HN -0.273 nan 8.370 nan 0.000 0.552 153 T N 1.659 116.139 114.554 -0.123 0.000 2.777 153 T HA -0.071 4.286 4.350 0.013 0.000 0.266 153 T C 1.859 176.472 174.700 -0.144 0.000 1.040 153 T CA 1.522 63.518 62.100 -0.173 0.000 1.141 153 T CB 0.105 68.809 68.868 -0.273 0.000 0.868 153 T HN 0.531 nan 8.240 nan 0.000 0.444 154 A N 1.415 124.178 122.820 -0.095 0.000 1.940 154 A HA -0.124 4.204 4.320 0.013 0.000 0.219 154 A C 2.234 179.828 177.584 0.016 0.000 1.176 154 A CA 1.790 53.794 52.037 -0.056 0.000 0.631 154 A CB -0.468 18.520 19.000 -0.021 0.000 0.814 154 A HN 0.431 nan 8.150 nan 0.000 0.446 155 K N -0.639 119.809 120.400 0.080 0.000 2.097 155 K HA -0.001 4.327 4.320 0.013 0.000 0.205 155 K C 2.200 178.889 176.600 0.149 0.000 1.050 155 K CA 0.961 57.319 56.287 0.119 0.000 0.938 155 K CB -0.249 32.369 32.500 0.197 0.000 0.718 155 K HN 0.404 nan 8.250 nan 0.000 0.442 156 A N 0.996 123.963 122.820 0.245 0.000 1.898 156 A HA -0.151 4.177 4.320 0.013 0.000 0.216 156 A C 2.089 179.849 177.584 0.293 0.000 1.181 156 A CA 1.184 53.410 52.037 0.314 0.000 0.620 156 A CB -0.353 18.837 19.000 0.317 0.000 0.819 156 A HN 0.208 nan 8.150 nan 0.000 0.442 157 M N -0.280 119.388 119.600 0.112 0.000 2.065 157 M HA -0.184 4.303 4.480 0.013 0.000 0.259 157 M C 2.587 178.955 176.300 0.113 0.000 1.069 157 M CA 1.783 57.124 55.300 0.069 0.000 1.110 157 M CB -1.479 31.084 32.600 -0.062 0.000 1.328 157 M HN 0.493 nan 8.290 nan 0.000 0.405 158 A N -0.183 122.689 122.820 0.087 0.000 1.917 158 A HA -0.250 4.077 4.320 0.013 0.000 0.219 158 A C 2.105 179.732 177.584 0.072 0.000 1.182 158 A CA 1.987 54.064 52.037 0.066 0.000 0.633 158 A CB -1.187 17.844 19.000 0.052 0.000 0.819 158 A HN 0.505 nan 8.150 nan 0.000 0.448 159 F N -1.076 118.844 119.950 -0.050 0.000 2.084 159 F HA -0.135 4.400 4.527 0.013 0.000 0.296 159 F C 2.149 177.856 175.800 -0.155 0.000 1.111 159 F CA 1.765 59.681 58.000 -0.140 0.000 1.224 159 F CB -0.497 38.356 39.000 -0.245 0.000 0.991 159 F HN 0.256 nan 8.300 nan 0.000 0.471 160 Y N 0.916 121.290 120.300 0.124 0.000 2.224 160 Y HA -0.206 4.352 4.550 0.013 0.000 0.289 160 Y C 2.922 178.820 175.900 -0.003 0.000 1.146 160 Y CA 2.172 60.262 58.100 -0.018 0.000 1.182 160 Y CB -1.019 37.396 38.460 -0.075 0.000 0.983 160 Y HN 0.302 nan 8.280 nan 0.000 0.524 161 T N -3.113 111.515 114.554 0.123 0.000 2.866 161 T HA -0.056 4.301 4.350 0.013 0.000 0.250 161 T C 1.648 176.337 174.700 -0.019 0.000 1.033 161 T CA 1.180 63.325 62.100 0.075 0.000 1.145 161 T CB -0.367 68.535 68.868 0.057 0.000 0.866 161 T HN 0.291 nan 8.240 nan 0.000 0.434 162 E N 0.667 120.837 120.200 -0.051 0.000 2.106 162 E HA -0.013 4.345 4.350 0.013 0.000 0.192 162 E C 2.330 178.840 176.600 -0.150 0.000 0.984 162 E CA 1.025 57.377 56.400 -0.080 0.000 0.806 162 E CB -0.060 29.608 29.700 -0.053 0.000 0.750 162 E HN 0.355 nan 8.360 nan 0.000 0.458 163 V N 0.725 120.472 119.914 -0.278 0.000 2.492 163 V HA -0.091 4.036 4.120 0.013 0.000 0.241 163 V C 2.018 177.892 176.094 -0.368 0.000 1.041 163 V CA 0.991 63.063 62.300 -0.380 0.000 1.057 163 V CB -0.110 31.320 31.823 -0.655 0.000 0.711 163 V HN 0.226 nan 8.190 nan 0.000 0.468 164 L N 0.220 121.203 121.223 -0.400 0.000 2.509 164 L HA 0.312 4.660 4.340 0.013 0.000 0.222 164 L C 1.762 178.584 176.870 -0.081 0.000 1.123 164 L CA 0.993 55.718 54.840 -0.190 0.000 0.856 164 L CB -0.149 41.883 42.059 -0.045 0.000 0.985 164 L HN 0.612 nan 8.230 nan 0.000 0.456 165 G N -0.141 108.620 108.800 -0.065 0.000 2.157 165 G HA2 -0.289 3.679 3.960 0.013 0.000 0.248 165 G HA3 -0.289 3.679 3.960 0.013 0.000 0.248 165 G C 0.185 175.014 174.900 -0.118 0.000 0.979 165 G CA -0.420 44.618 45.100 -0.104 0.000 0.650 165 G HN 0.159 nan 8.290 nan 0.000 0.529 166 F N -0.079 119.812 119.950 -0.098 0.000 2.496 166 F HA 0.482 5.017 4.527 0.013 0.000 0.344 166 F C 1.012 176.693 175.800 -0.200 0.000 1.155 166 F CA -0.040 57.880 58.000 -0.134 0.000 1.302 166 F CB 1.166 40.126 39.000 -0.067 0.000 1.159 166 F HN -0.013 nan 8.300 nan 0.000 0.595 167 V N 3.939 123.710 119.914 -0.237 0.000 2.540 167 V HA 0.237 4.364 4.120 0.013 0.000 0.302 167 V C -0.526 175.348 176.094 -0.367 0.000 1.035 167 V CA -1.036 61.052 62.300 -0.354 0.000 0.873 167 V CB 1.743 33.251 31.823 -0.526 0.000 0.992 167 V HN 0.506 nan 8.190 nan 0.000 0.428 168 L N 4.103 125.280 121.223 -0.077 0.000 2.513 168 L HA 0.195 4.543 4.340 0.013 0.000 0.272 168 L C 1.244 178.212 176.870 0.164 0.000 1.187 168 L CA 1.175 56.043 54.840 0.047 0.000 0.895 168 L CB 1.218 43.348 42.059 0.118 0.000 1.147 168 L HN 0.756 nan 8.230 nan 0.000 0.483 169 S N 2.214 118.015 115.700 0.169 0.000 2.355 169 S HA 0.131 4.608 4.470 0.013 0.000 0.216 169 S C -0.375 174.542 174.600 0.528 0.000 1.037 169 S CA 0.848 59.190 58.200 0.237 0.000 0.955 169 S CB -0.120 62.845 63.200 -0.392 0.000 0.877 169 S HN 0.972 nan 8.310 nan 0.000 0.488 170 D N -1.652 118.957 120.400 0.348 0.000 2.792 170 D HA 0.470 5.118 4.640 0.013 0.000 0.335 170 D C -1.341 175.125 176.300 0.276 0.000 1.353 170 D CA -0.643 53.558 54.000 0.336 0.000 0.839 170 D CB 0.420 41.496 40.800 0.460 0.000 1.396 170 D HN 0.109 nan 8.370 nan 0.000 0.479 171 I N -0.479 120.215 120.570 0.207 0.000 2.730 171 I HA 0.520 4.698 4.170 0.013 0.000 0.298 171 I C -0.916 175.332 176.117 0.219 0.000 1.089 171 I CA -0.881 60.488 61.300 0.116 0.000 1.041 171 I CB 2.174 40.075 38.000 -0.165 0.000 1.235 171 I HN 0.307 nan 8.210 nan 0.000 0.423 172 I N 4.153 124.882 120.570 0.265 0.000 2.447 172 I HA 0.246 4.424 4.170 0.013 0.000 0.287 172 I C -1.111 175.106 176.117 0.167 0.000 1.023 172 I CA -0.685 60.760 61.300 0.240 0.000 1.083 172 I CB 1.735 39.895 38.000 0.266 0.000 1.245 172 I HN 0.415 nan 8.210 nan 0.000 0.434 173 D N 8.043 128.517 120.400 0.124 0.000 2.336 173 D HA 0.309 4.957 4.640 0.013 0.000 0.249 173 D C -0.031 176.339 176.300 0.117 0.000 1.213 173 D CA 0.184 54.242 54.000 0.097 0.000 0.870 173 D CB 1.628 42.470 40.800 0.071 0.000 1.076 173 D HN 0.323 nan 8.370 nan 0.000 0.483 174 I N 2.706 123.359 120.570 0.138 0.000 2.291 174 I HA -0.009 4.168 4.170 0.013 0.000 0.290 174 I C 0.622 176.806 176.117 0.112 0.000 1.050 174 I CA -0.659 60.729 61.300 0.147 0.000 1.245 174 I CB 0.884 39.025 38.000 0.234 0.000 1.405 174 I HN 0.039 nan 8.210 nan 0.000 0.478 175 Q N 5.829 125.676 119.800 0.078 0.000 2.247 175 Q HA 0.056 4.404 4.340 0.013 0.000 0.288 175 Q C 0.435 176.461 176.000 0.043 0.000 1.079 175 Q CA 0.782 56.619 55.803 0.057 0.000 0.932 175 Q CB 0.807 29.572 28.738 0.046 0.000 1.133 175 Q HN 0.545 nan 8.270 nan 0.000 0.377 176 M N 1.460 121.088 119.600 0.046 0.000 2.691 176 M HA 0.323 4.811 4.480 0.013 0.000 0.261 176 M C 0.854 177.166 176.300 0.020 0.000 1.227 176 M CA 1.172 56.490 55.300 0.031 0.000 1.197 176 M CB -0.254 32.378 32.600 0.054 0.000 1.294 176 M HN 0.615 nan 8.290 nan 0.000 0.508 177 G N -0.381 108.435 108.800 0.026 0.000 3.003 177 G HA2 0.424 4.392 3.960 0.013 0.000 0.243 177 G HA3 0.424 4.392 3.960 0.013 0.000 0.243 177 G C -2.374 172.539 174.900 0.022 0.000 1.176 177 G CA -0.304 44.809 45.100 0.021 0.000 0.812 177 G HN -0.028 nan 8.290 nan 0.000 0.584 178 P HA -0.012 nan 4.420 nan 0.000 0.213 178 P C 0.388 177.701 177.300 0.022 0.000 1.170 178 P CA 1.490 64.602 63.100 0.019 0.000 0.898 178 P CB 0.371 32.081 31.700 0.017 0.000 0.787 179 E N -1.177 119.037 120.200 0.022 0.000 3.729 179 E HA 0.183 4.541 4.350 0.013 0.000 0.195 179 E C -0.977 175.639 176.600 0.027 0.000 1.005 179 E CA -0.114 56.300 56.400 0.024 0.000 1.356 179 E CB 0.391 30.103 29.700 0.020 0.000 1.138 179 E HN 0.105 nan 8.360 nan 0.000 0.450 180 T N -0.216 114.356 114.554 0.031 0.000 2.840 180 T HA 0.582 4.940 4.350 0.013 0.000 0.287 180 T C -0.587 174.142 174.700 0.048 0.000 0.991 180 T CA -0.932 61.190 62.100 0.037 0.000 0.964 180 T CB 1.509 70.398 68.868 0.036 0.000 0.954 180 T HN 0.034 nan 8.240 nan 0.000 0.438 181 S N 1.964 117.696 115.700 0.054 0.000 2.540 181 S HA 0.708 5.185 4.470 0.013 0.000 0.275 181 S C -1.026 173.620 174.600 0.078 0.000 1.123 181 S CA -0.694 57.548 58.200 0.070 0.000 0.907 181 S CB 1.539 64.776 63.200 0.061 0.000 1.081 181 S HN 0.508 nan 8.310 nan 0.000 0.476 182 V N 4.762 124.743 119.914 0.112 0.000 2.370 182 V HA 0.547 4.674 4.120 0.013 0.000 0.283 182 V C -2.212 173.917 176.094 0.058 0.000 1.023 182 V CA -1.952 60.400 62.300 0.086 0.000 0.857 182 V CB 1.557 33.465 31.823 0.143 0.000 0.985 182 V HN 0.836 nan 8.190 nan 0.000 0.443 183 P HA 0.295 nan 4.420 nan 0.000 0.273 183 P C -0.364 176.944 177.300 0.013 0.000 1.428 183 P CA 0.027 63.145 63.100 0.029 0.000 0.995 183 P CB 0.938 32.677 31.700 0.066 0.000 1.286 184 A N 4.814 127.603 122.820 -0.052 0.000 2.409 184 A HA 0.264 4.591 4.320 0.013 0.000 0.262 184 A C -0.009 177.412 177.584 -0.272 0.000 1.113 184 A CA -0.346 51.551 52.037 -0.232 0.000 0.790 184 A CB -0.174 18.652 19.000 -0.290 0.000 1.046 184 A HN 0.559 nan 8.150 nan 0.000 0.496 185 H N 2.056 120.856 119.070 -0.449 0.000 2.541 185 H HA 0.333 4.896 4.556 0.013 0.000 0.316 185 H C -1.393 173.627 175.328 -0.513 0.000 1.043 185 H CA -0.074 55.800 56.048 -0.290 0.000 1.232 185 H CB 0.971 30.620 29.762 -0.187 0.000 1.406 185 H HN 0.574 nan 8.280 nan 0.000 0.469 186 F N 4.028 123.897 119.950 -0.135 0.000 2.405 186 F HA 0.278 4.814 4.527 0.014 0.000 0.355 186 F C 0.127 175.831 175.800 -0.160 0.000 1.121 186 F CA -0.644 57.197 58.000 -0.264 0.000 1.112 186 F CB 0.803 39.593 39.000 -0.350 0.000 1.126 186 F HN 0.208 nan 8.300 nan 0.000 0.481 187 L N 4.425 125.632 121.223 -0.026 0.000 2.334 187 L HA 0.562 4.910 4.340 0.013 0.000 0.276 187 L C -0.141 176.810 176.870 0.134 0.000 1.014 187 L CA -0.945 53.898 54.840 0.006 0.000 0.815 187 L CB 1.586 43.617 42.059 -0.045 0.000 1.268 187 L HN 0.611 nan 8.230 nan 0.000 0.428 188 H N 0.773 119.878 119.070 0.059 0.000 2.670 188 H HA 0.501 5.065 4.556 0.014 0.000 0.361 188 H C -0.288 175.003 175.328 -0.062 0.000 1.169 188 H CA -0.980 55.059 56.048 -0.014 0.000 1.198 188 H CB 2.214 31.845 29.762 -0.219 0.000 1.700 188 H HN 0.861 nan 8.280 nan 0.000 0.542 189 C N 1.018 120.286 119.300 -0.055 0.000 3.865 189 C HA 0.398 4.865 4.460 0.013 0.000 0.297 189 C C -0.318 174.594 174.990 -0.130 0.000 1.758 189 C CA -0.016 58.822 59.018 -0.300 0.000 1.778 189 C CB -1.735 25.518 27.740 -0.813 0.000 3.158 189 C HN 0.959 nan 8.230 nan 0.000 0.598 190 N N -0.774 117.918 118.700 -0.013 0.000 3.496 190 N HA 0.384 5.132 4.740 0.013 0.000 0.331 190 N C 0.862 176.320 175.510 -0.087 0.000 1.532 190 N CA 0.105 53.127 53.050 -0.047 0.000 0.863 190 N CB -0.174 38.273 38.487 -0.067 0.000 1.927 190 N HN -0.024 nan 8.380 nan 0.000 0.529 191 G N -1.034 107.707 108.800 -0.098 0.000 2.470 191 G HA2 -0.190 3.777 3.960 0.013 0.000 0.220 191 G HA3 -0.190 3.777 3.960 0.013 0.000 0.220 191 G C 0.354 175.163 174.900 -0.151 0.000 1.121 191 G CA 0.369 45.388 45.100 -0.135 0.000 0.766 191 G HN 0.612 nan 8.290 nan 0.000 0.553 192 R N 0.460 120.899 120.500 -0.102 0.000 2.421 192 R HA 0.045 4.392 4.340 0.013 0.000 0.305 192 R C 1.565 177.800 176.300 -0.110 0.000 1.039 192 R CA -0.344 55.710 56.100 -0.077 0.000 1.003 192 R CB -0.004 30.277 30.300 -0.031 0.000 0.959 192 R HN 0.416 nan 8.270 nan 0.000 0.427 193 H N 4.120 123.055 119.070 -0.224 0.000 2.297 193 H HA -0.227 4.337 4.556 0.012 0.000 0.289 193 H C -0.297 174.993 175.328 -0.062 0.000 1.105 193 H CA 2.419 58.295 56.048 -0.286 0.000 1.219 193 H CB 0.219 29.862 29.762 -0.198 0.000 1.351 193 H HN 0.744 nan 8.280 nan 0.000 0.481 194 H N -3.480 115.572 119.070 -0.029 0.000 3.038 194 H HA 0.244 4.808 4.556 0.013 0.000 0.362 194 H C -0.385 174.964 175.328 0.035 0.000 1.167 194 H CA -0.092 55.940 56.048 -0.026 0.000 1.197 194 H CB 1.481 31.255 29.762 0.020 0.000 1.840 194 H HN -0.049 nan 8.280 nan 0.000 0.540 195 T N 2.585 117.214 114.554 0.125 0.000 3.018 195 T HA 0.320 4.677 4.350 0.013 0.000 0.246 195 T C 0.763 175.423 174.700 -0.068 0.000 1.026 195 T CA 0.486 62.655 62.100 0.114 0.000 1.081 195 T CB 0.266 69.278 68.868 0.241 0.000 0.970 195 T HN 0.482 nan 8.240 nan 0.000 0.475 196 I N 0.931 121.382 120.570 -0.198 0.000 2.607 196 I HA 0.627 4.805 4.170 0.013 0.000 0.290 196 I C -1.189 174.644 176.117 -0.474 0.000 1.129 196 I CA -1.144 59.771 61.300 -0.642 0.000 1.042 196 I CB 2.192 39.518 38.000 -1.123 0.000 1.242 196 I HN 0.031 nan 8.210 nan 0.000 0.421 197 A N 7.087 129.605 122.820 -0.503 0.000 2.365 197 A HA 0.932 5.260 4.320 0.013 0.000 0.318 197 A C -1.200 176.048 177.584 -0.561 0.000 1.091 197 A CA -0.502 51.161 52.037 -0.624 0.000 0.763 197 A CB 1.288 19.749 19.000 -0.898 0.000 1.248 197 A HN 0.644 nan 8.150 nan 0.000 0.442 198 L N 1.258 122.165 121.223 -0.527 0.000 2.346 198 L HA 0.837 5.184 4.340 0.013 0.000 0.276 198 L C 0.130 176.730 176.870 -0.450 0.000 1.006 198 L CA -0.455 54.133 54.840 -0.419 0.000 0.817 198 L CB 2.010 43.866 42.059 -0.337 0.000 1.272 198 L HN 0.877 nan 8.230 nan 0.000 0.421 199 A N 2.013 124.523 122.820 -0.517 0.000 2.566 199 A HA 0.750 5.077 4.320 0.013 0.000 0.297 199 A C -0.527 176.640 177.584 -0.696 0.000 1.059 199 A CA -0.450 51.139 52.037 -0.748 0.000 0.691 199 A CB 1.642 19.798 19.000 -1.406 0.000 1.282 199 A HN 0.755 nan 8.150 nan 0.000 0.401 200 A N 2.132 124.649 122.820 -0.505 0.000 3.063 200 A HA 0.567 4.895 4.320 0.013 0.000 0.263 200 A C -0.358 177.146 177.584 -0.134 0.000 1.736 200 A CA -0.016 51.852 52.037 -0.282 0.000 1.408 200 A CB -1.166 17.732 19.000 -0.169 0.000 1.108 200 A HN 0.583 nan 8.150 nan 0.000 0.621 201 F N 1.438 121.357 119.950 -0.053 0.000 2.384 201 F HA 0.320 4.854 4.527 0.012 0.000 0.338 201 F C -1.195 174.597 175.800 -0.013 0.000 1.103 201 F CA -2.317 55.669 58.000 -0.023 0.000 1.157 201 F CB 1.427 40.428 39.000 0.001 0.000 1.167 201 F HN 0.327 nan 8.300 nan 0.000 0.529 202 P HA 0.142 nan 4.420 nan 0.000 0.228 202 P C -0.565 176.793 177.300 0.097 0.000 1.748 202 P CA 0.620 63.784 63.100 0.106 0.000 0.909 202 P CB -0.478 31.265 31.700 0.072 0.000 1.882 203 I N 2.483 123.132 120.570 0.132 0.000 2.404 203 I HA 0.258 4.436 4.170 0.013 0.000 0.293 203 I C -1.265 174.906 176.117 0.089 0.000 0.992 203 I CA -2.609 58.761 61.300 0.117 0.000 1.149 203 I CB 2.354 40.462 38.000 0.180 0.000 1.315 203 I HN -0.153 nan 8.210 nan 0.000 0.446 204 P HA 0.088 nan 4.420 nan 0.000 0.258 204 P C -0.545 176.792 177.300 0.063 0.000 1.403 204 P CA 0.350 63.482 63.100 0.054 0.000 0.826 204 P CB -0.010 31.716 31.700 0.044 0.000 1.414 205 K N -0.151 120.299 120.400 0.084 0.000 2.400 205 K HA 0.366 4.694 4.320 0.013 0.000 0.246 205 K C 1.218 177.876 176.600 0.096 0.000 0.995 205 K CA -0.923 55.419 56.287 0.091 0.000 0.840 205 K CB 1.570 34.138 32.500 0.113 0.000 1.293 205 K HN -0.163 nan 8.250 nan 0.000 0.445 206 R N 0.294 120.843 120.500 0.083 0.000 2.148 206 R HA 0.090 4.438 4.340 0.013 0.000 0.223 206 R C 1.058 177.429 176.300 0.118 0.000 1.088 206 R CA 1.014 57.161 56.100 0.078 0.000 0.985 206 R CB -0.383 29.939 30.300 0.035 0.000 0.880 206 R HN 0.595 nan 8.270 nan 0.000 0.451 207 I N -4.933 115.728 120.570 0.151 0.000 3.095 207 I HA 0.230 4.407 4.170 0.013 0.000 0.310 207 I C 0.765 177.058 176.117 0.294 0.000 1.196 207 I CA -0.976 60.464 61.300 0.233 0.000 0.985 207 I CB 2.079 40.206 38.000 0.211 0.000 1.250 207 I HN -0.172 nan 8.210 nan 0.000 0.446 208 H N 2.360 121.593 119.070 0.270 0.000 2.388 208 H HA 0.209 4.772 4.556 0.013 0.000 0.304 208 H C -0.489 175.080 175.328 0.401 0.000 1.049 208 H CA 1.394 57.628 56.048 0.310 0.000 1.371 208 H CB 0.514 30.504 29.762 0.380 0.000 1.436 208 H HN 0.830 nan 8.280 nan 0.000 0.544 209 H N -1.894 117.431 119.070 0.425 0.000 3.003 209 H HA 0.238 4.801 4.556 0.012 0.000 0.327 209 H C -1.583 174.087 175.328 0.569 0.000 1.353 209 H CA -0.829 55.461 56.048 0.404 0.000 1.142 209 H CB 0.652 30.652 29.762 0.396 0.000 1.864 209 H HN 0.120 nan 8.280 nan 0.000 0.529 210 F N 1.132 121.325 119.950 0.404 0.000 2.538 210 F HA 0.710 5.244 4.527 0.013 0.000 0.325 210 F C -0.691 175.269 175.800 0.267 0.000 1.066 210 F CA -1.248 56.945 58.000 0.321 0.000 0.946 210 F CB 2.272 41.482 39.000 0.349 0.000 1.199 210 F HN 0.467 nan 8.300 nan 0.000 0.473 211 M N 4.586 124.210 119.600 0.040 0.000 2.393 211 M HA 0.581 5.069 4.480 0.013 0.000 0.316 211 M C -2.251 173.910 176.300 -0.233 0.000 1.087 211 M CA -0.649 54.476 55.300 -0.292 0.000 0.937 211 M CB 2.167 34.317 32.600 -0.750 0.000 1.668 211 M HN 0.899 nan 8.290 nan 0.000 0.438 212 L N 3.142 124.198 121.223 -0.278 0.000 2.362 212 L HA 0.511 4.859 4.340 0.013 0.000 0.271 212 L C -0.485 176.217 176.870 -0.281 0.000 1.002 212 L CA -0.579 54.123 54.840 -0.229 0.000 0.818 212 L CB 2.332 44.234 42.059 -0.262 0.000 1.298 212 L HN 0.687 nan 8.230 nan 0.000 0.420 213 Q N 2.143 121.872 119.800 -0.119 0.000 2.333 213 Q HA 0.662 5.010 4.340 0.013 0.000 0.265 213 Q C -0.849 175.139 176.000 -0.019 0.000 0.989 213 Q CA -0.527 55.220 55.803 -0.093 0.000 0.842 213 Q CB 2.023 30.730 28.738 -0.052 0.000 1.262 213 Q HN 0.772 nan 8.270 nan 0.000 0.451 214 A N 3.585 126.336 122.820 -0.115 0.000 2.252 214 A HA 0.301 4.629 4.320 0.013 0.000 0.305 214 A C 0.384 178.033 177.584 0.107 0.000 1.097 214 A CA -0.559 51.402 52.037 -0.126 0.000 0.849 214 A CB 0.556 19.518 19.000 -0.064 0.000 1.142 214 A HN 0.945 nan 8.150 nan 0.000 0.499 215 N N -0.378 118.369 118.700 0.078 0.000 2.216 215 N HA -0.028 4.720 4.740 0.013 0.000 0.183 215 N C 0.804 176.551 175.510 0.395 0.000 1.017 215 N CA 1.719 54.884 53.050 0.192 0.000 0.861 215 N CB -0.217 38.327 38.487 0.095 0.000 0.986 215 N HN 0.873 nan 8.380 nan 0.000 0.428 216 T N -2.944 111.742 114.554 0.219 0.000 2.930 216 T HA 0.442 4.799 4.350 0.013 0.000 0.290 216 T C 1.195 175.579 174.700 -0.526 0.000 1.052 216 T CA -0.800 61.248 62.100 -0.087 0.000 1.017 216 T CB 1.618 70.446 68.868 -0.066 0.000 1.137 216 T HN -0.067 nan 8.240 nan 0.000 0.511 217 I N 0.238 120.158 120.570 -1.085 0.000 2.439 217 I HA -0.070 4.108 4.170 0.013 0.000 0.251 217 I C 1.478 177.369 176.117 -0.376 0.000 1.139 217 I CA 1.357 62.102 61.300 -0.925 0.000 1.438 217 I CB -0.053 37.279 38.000 -1.115 0.000 1.085 217 I HN 0.672 nan 8.210 nan 0.000 0.427 218 D N 0.969 121.185 120.400 -0.306 0.000 2.178 218 D HA -0.190 4.458 4.640 0.013 0.000 0.201 218 D C 1.692 177.962 176.300 -0.050 0.000 0.980 218 D CA 1.055 54.899 54.000 -0.260 0.000 0.842 218 D CB -0.291 40.395 40.800 -0.189 0.000 0.948 218 D HN 0.368 nan 8.370 nan 0.000 0.472 219 D N 0.221 120.671 120.400 0.082 0.000 2.116 219 D HA -0.124 4.524 4.640 0.013 0.000 0.193 219 D C 2.314 178.790 176.300 0.293 0.000 0.998 219 D CA 0.658 54.803 54.000 0.242 0.000 0.836 219 D CB -0.255 40.691 40.800 0.243 0.000 0.951 219 D HN 0.085 nan 8.370 nan 0.000 0.449 220 V N 0.937 121.042 119.914 0.318 0.000 2.295 220 V HA -0.163 3.965 4.120 0.013 0.000 0.246 220 V C 2.596 178.833 176.094 0.238 0.000 1.049 220 V CA 2.054 64.615 62.300 0.436 0.000 1.024 220 V CB -1.130 30.961 31.823 0.447 0.000 0.648 220 V HN 0.239 nan 8.190 nan 0.000 0.447 221 G N -1.693 107.122 108.800 0.025 0.000 2.440 221 G HA2 -0.280 3.688 3.960 0.013 0.000 0.218 221 G HA3 -0.280 3.688 3.960 0.013 0.000 0.218 221 G C 1.539 176.389 174.900 -0.084 0.000 1.154 221 G CA 1.005 46.031 45.100 -0.124 0.000 0.767 221 G HN 0.550 nan 8.290 nan 0.000 0.552 222 Y N 0.876 121.153 120.300 -0.037 0.000 2.200 222 Y HA 0.005 4.563 4.550 0.012 0.000 0.290 222 Y C 3.235 179.075 175.900 -0.100 0.000 1.137 222 Y CA 0.519 58.585 58.100 -0.058 0.000 1.163 222 Y CB 0.003 38.433 38.460 -0.050 0.000 0.988 222 Y HN 0.282 nan 8.280 nan 0.000 0.518 223 A N 0.024 122.850 122.820 0.012 0.000 1.902 223 A HA -0.258 4.070 4.320 0.013 0.000 0.217 223 A C 1.995 179.467 177.584 -0.187 0.000 1.181 223 A CA 1.545 53.455 52.037 -0.212 0.000 0.623 223 A CB -1.274 17.220 19.000 -0.844 0.000 0.818 223 A HN 0.571 nan 8.150 nan 0.000 0.443 224 F N 1.259 120.876 119.950 -0.555 0.000 2.126 224 F HA -0.205 4.329 4.527 0.013 0.000 0.299 224 F C 1.690 177.192 175.800 -0.498 0.000 1.096 224 F CA 2.155 59.489 58.000 -1.109 0.000 1.255 224 F CB -0.215 38.175 39.000 -1.017 0.000 0.997 224 F HN 0.240 nan 8.300 nan 0.000 0.479 225 D N -0.145 120.271 120.400 0.028 0.000 2.117 225 D HA -0.111 4.537 4.640 0.013 0.000 0.198 225 D C 2.452 178.710 176.300 -0.069 0.000 0.982 225 D CA 1.032 55.053 54.000 0.034 0.000 0.828 225 D CB -0.284 40.567 40.800 0.085 0.000 0.967 225 D HN 0.289 nan 8.370 nan 0.000 0.464 226 R N -0.057 120.398 120.500 -0.076 0.000 2.081 226 R HA -0.046 4.302 4.340 0.013 0.000 0.235 226 R C 2.366 178.610 176.300 -0.094 0.000 1.131 226 R CA 0.708 56.764 56.100 -0.074 0.000 0.960 226 R CB -0.345 29.907 30.300 -0.080 0.000 0.856 226 R HN 0.241 nan 8.270 nan 0.000 0.436 227 L N 0.086 121.215 121.223 -0.157 0.000 2.240 227 L HA -0.103 4.244 4.340 0.013 0.000 0.211 227 L C 1.983 178.727 176.870 -0.209 0.000 1.106 227 L CA 0.735 55.497 54.840 -0.129 0.000 0.793 227 L CB -0.211 41.816 42.059 -0.053 0.000 0.927 227 L HN 0.091 nan 8.230 nan 0.000 0.446 228 D N 0.204 120.400 120.400 -0.341 0.000 2.149 228 D HA -0.132 4.516 4.640 0.013 0.000 0.201 228 D C 2.197 178.415 176.300 -0.137 0.000 0.972 228 D CA 1.235 55.051 54.000 -0.307 0.000 0.835 228 D CB 0.226 40.825 40.800 -0.334 0.000 0.966 228 D HN 0.208 nan 8.370 nan 0.000 0.476 229 A N 0.272 123.035 122.820 -0.095 0.000 2.019 229 A HA 0.074 4.402 4.320 0.013 0.000 0.219 229 A C 2.190 179.753 177.584 -0.033 0.000 1.164 229 A CA 1.789 53.798 52.037 -0.045 0.000 0.644 229 A CB -0.607 18.378 19.000 -0.025 0.000 0.805 229 A HN 0.273 nan 8.150 nan 0.000 0.449 230 A N -1.603 121.196 122.820 -0.035 0.000 2.238 230 A HA 0.411 4.739 4.320 0.013 0.000 0.208 230 A C 1.747 179.310 177.584 -0.035 0.000 1.177 230 A CA 1.105 53.137 52.037 -0.009 0.000 0.804 230 A CB -0.974 18.046 19.000 0.034 0.000 0.823 230 A HN 1.846 nan 8.150 nan 0.000 0.482 231 G N -0.165 108.598 108.800 -0.061 0.000 2.221 231 G HA2 -0.303 3.665 3.960 0.013 0.000 0.265 231 G HA3 -0.303 3.665 3.960 0.013 0.000 0.265 231 G C 0.736 175.594 174.900 -0.070 0.000 1.041 231 G CA 0.644 45.704 45.100 -0.066 0.000 0.807 231 G HN 0.625 nan 8.290 nan 0.000 0.502 232 R N -0.814 119.640 120.500 -0.076 0.000 2.362 232 R HA 0.249 4.597 4.340 0.013 0.000 0.227 232 R C 1.107 177.376 176.300 -0.050 0.000 0.905 232 R CA -0.403 55.661 56.100 -0.060 0.000 1.067 232 R CB 0.543 30.827 30.300 -0.026 0.000 1.078 232 R HN 0.386 nan 8.270 nan 0.000 0.516 233 I N 2.643 123.145 120.570 -0.114 0.000 2.752 233 I HA -0.101 4.077 4.170 0.013 0.000 0.289 233 I C 1.582 177.697 176.117 -0.003 0.000 1.197 233 I CA 1.173 62.406 61.300 -0.112 0.000 1.432 233 I CB 0.767 38.560 38.000 -0.344 0.000 1.359 233 I HN 0.223 nan 8.210 nan 0.000 0.571 234 T N 0.506 115.113 114.554 0.087 0.000 2.959 234 T HA 0.148 4.505 4.350 0.013 0.000 0.254 234 T C 0.513 175.288 174.700 0.125 0.000 1.003 234 T CA 0.115 62.264 62.100 0.082 0.000 0.950 234 T CB 0.305 69.213 68.868 0.067 0.000 1.090 234 T HN 0.628 nan 8.240 nan 0.000 0.503 235 S N 0.614 116.456 115.700 0.236 0.000 2.541 235 S HA 0.685 5.163 4.470 0.013 0.000 0.271 235 S C -0.864 174.006 174.600 0.451 0.000 1.133 235 S CA -1.044 57.333 58.200 0.295 0.000 0.876 235 S CB 1.262 64.641 63.200 0.298 0.000 1.105 235 S HN 0.308 nan 8.310 nan 0.000 0.470 236 L N 2.191 123.658 121.223 0.407 0.000 2.475 236 L HA 0.439 4.787 4.340 0.013 0.000 0.253 236 L C 0.354 177.484 176.870 0.433 0.000 1.198 236 L CA -1.080 54.021 54.840 0.435 0.000 0.814 236 L CB 0.164 42.368 42.059 0.241 0.000 1.134 236 L HN 0.643 nan 8.230 nan 0.000 0.478 237 L N 0.372 121.744 121.223 0.248 0.000 2.499 237 L HA 0.302 4.650 4.340 0.013 0.000 0.281 237 L C 0.623 177.529 176.870 0.059 0.000 1.234 237 L CA 0.453 55.416 54.840 0.206 0.000 0.839 237 L CB 0.194 42.298 42.059 0.074 0.000 1.104 237 L HN 0.773 nan 8.230 nan 0.000 0.500 238 G N 1.813 110.380 108.800 -0.390 0.000 2.495 238 G HA2 0.548 4.516 3.960 0.013 0.000 0.294 238 G HA3 0.548 4.516 3.960 0.013 0.000 0.294 238 G C -1.993 171.983 174.900 -1.541 0.000 1.397 238 G CA -0.771 43.648 45.100 -1.135 0.000 0.790 238 G HN 0.493 nan 8.290 nan 0.000 0.486 239 R N -0.191 119.289 120.500 -1.700 0.000 2.628 239 R HA 0.477 4.825 4.340 0.013 0.000 0.288 239 R C -0.831 175.061 176.300 -0.679 0.000 0.980 239 R CA -0.771 54.658 56.100 -1.118 0.000 0.891 239 R CB 1.107 30.627 30.300 -1.300 0.000 1.188 239 R HN 0.630 nan 8.270 nan 0.000 0.450 240 H N 1.287 120.235 119.070 -0.203 0.000 2.615 240 H HA 0.040 4.603 4.556 0.012 0.000 0.363 240 H C 0.961 176.161 175.328 -0.214 0.000 1.148 240 H CA 0.772 56.753 56.048 -0.111 0.000 1.401 240 H CB 1.881 31.607 29.762 -0.061 0.000 1.461 240 H HN 0.779 nan 8.280 nan 0.000 0.588 241 T N -0.106 114.402 114.554 -0.077 0.000 2.777 241 T HA -0.197 4.161 4.350 0.013 0.000 0.266 241 T C 1.501 175.950 174.700 -0.417 0.000 1.040 241 T CA 1.302 63.283 62.100 -0.197 0.000 1.141 241 T CB 0.062 68.823 68.868 -0.179 0.000 0.868 241 T HN 0.614 nan 8.240 nan 0.000 0.444 242 N N 2.832 121.140 118.700 -0.653 0.000 2.197 242 N HA -0.077 4.670 4.740 0.013 0.000 0.184 242 N C 1.403 176.564 175.510 -0.581 0.000 1.030 242 N CA 1.680 54.329 53.050 -0.669 0.000 0.851 242 N CB -0.754 37.282 38.487 -0.752 0.000 1.003 242 N HN 0.618 nan 8.380 nan 0.000 0.430 243 D N -1.468 118.491 120.400 -0.735 0.000 2.367 243 D HA 0.027 4.675 4.640 0.013 0.000 0.207 243 D C 0.099 176.256 176.300 -0.238 0.000 1.034 243 D CA 0.073 53.690 54.000 -0.638 0.000 0.861 243 D CB -0.237 40.206 40.800 -0.595 0.000 0.943 243 D HN 0.175 nan 8.370 nan 0.000 0.515 244 Q N -0.649 119.054 119.800 -0.161 0.000 2.503 244 Q HA -0.137 4.211 4.340 0.013 0.000 0.267 244 Q C -0.730 175.219 176.000 -0.085 0.000 1.030 244 Q CA 1.036 56.775 55.803 -0.107 0.000 1.041 244 Q CB -2.472 26.216 28.738 -0.083 0.000 1.406 244 Q HN 0.250 nan 8.270 nan 0.000 0.524 245 T N 0.532 115.081 114.554 -0.008 0.000 2.834 245 T HA 0.321 4.679 4.350 0.013 0.000 0.298 245 T C 0.109 174.818 174.700 0.016 0.000 0.966 245 T CA -0.202 61.924 62.100 0.042 0.000 1.141 245 T CB 0.343 69.321 68.868 0.183 0.000 0.905 245 T HN 0.264 nan 8.240 nan 0.000 0.535 246 L N 4.963 126.219 121.223 0.054 0.000 2.260 246 L HA 0.539 4.887 4.340 0.013 0.000 0.289 246 L C 0.235 177.184 176.870 0.132 0.000 1.057 246 L CA 0.072 54.936 54.840 0.039 0.000 0.811 246 L CB 0.243 42.484 42.059 0.303 0.000 1.184 246 L HN 0.867 nan 8.230 nan 0.000 0.429 247 S N 3.552 119.295 115.700 0.072 0.000 2.727 247 S HA 0.694 5.172 4.470 0.013 0.000 0.278 247 S C -0.944 173.869 174.600 0.355 0.000 1.186 247 S CA -0.811 57.491 58.200 0.171 0.000 0.836 247 S CB 1.670 64.872 63.200 0.004 0.000 1.186 247 S HN 0.504 nan 8.310 nan 0.000 0.499 248 F N -1.330 118.752 119.950 0.220 0.000 2.626 248 F HA 0.875 5.410 4.527 0.012 0.000 0.311 248 F C -1.727 174.125 175.800 0.086 0.000 1.088 248 F CA -1.419 56.772 58.000 0.318 0.000 0.949 248 F CB 0.634 39.916 39.000 0.470 0.000 1.322 248 F HN 0.664 nan 8.300 nan 0.000 0.461 249 Y N 1.046 121.483 120.300 0.228 0.000 2.528 249 Y HA 0.843 5.401 4.550 0.013 0.000 0.335 249 Y C 0.068 176.066 175.900 0.163 0.000 1.093 249 Y CA -0.899 57.218 58.100 0.028 0.000 1.134 249 Y CB 2.213 40.656 38.460 -0.029 0.000 1.253 249 Y HN 1.034 nan 8.280 nan 0.000 0.478 250 A N 1.085 124.031 122.820 0.211 0.000 2.606 250 A HA 0.465 4.793 4.320 0.013 0.000 0.293 250 A C -1.796 175.823 177.584 0.058 0.000 1.082 250 A CA -0.929 51.204 52.037 0.159 0.000 0.685 250 A CB 1.263 20.399 19.000 0.228 0.000 1.284 250 A HN 0.640 nan 8.150 nan 0.000 0.408 251 D N 1.895 122.283 120.400 -0.019 0.000 2.304 251 D HA 0.441 5.088 4.640 0.013 0.000 0.250 251 D C 0.792 176.893 176.300 -0.333 0.000 1.107 251 D CA 0.670 54.596 54.000 -0.125 0.000 0.885 251 D CB 1.552 42.278 40.800 -0.124 0.000 1.192 251 D HN 0.710 nan 8.370 nan 0.000 0.436 252 T N -0.665 113.601 114.554 -0.481 0.000 2.824 252 T HA 0.339 4.697 4.350 0.013 0.000 0.277 252 T C -1.913 172.245 174.700 -0.903 0.000 0.975 252 T CA -1.433 59.965 62.100 -1.171 0.000 0.966 252 T CB 1.350 69.641 68.868 -0.962 0.000 1.054 252 T HN -0.003 nan 8.240 nan 0.000 0.533 253 P HA 0.139 nan 4.420 nan 0.000 0.234 253 P C -0.000 177.198 177.300 -0.170 0.000 1.167 253 P CA 0.310 63.069 63.100 -0.568 0.000 0.763 253 P CB 0.103 31.453 31.700 -0.584 0.000 0.835 254 S N 1.356 117.035 115.700 -0.034 0.000 2.411 254 S HA 0.328 4.805 4.470 0.013 0.000 0.294 254 S C -2.399 172.231 174.600 0.050 0.000 1.115 254 S CA -1.217 57.083 58.200 0.167 0.000 1.071 254 S CB 0.163 63.595 63.200 0.387 0.000 0.967 254 S HN -0.023 nan 8.310 nan 0.000 0.488 255 P HA 0.052 nan 4.420 nan 0.000 0.260 255 P C 0.349 177.665 177.300 0.026 0.000 1.172 255 P CA 0.616 63.721 63.100 0.009 0.000 0.760 255 P CB 0.046 31.754 31.700 0.014 0.000 0.773 256 M N -0.079 119.523 119.600 0.004 0.000 2.943 256 M HA -0.172 4.315 4.480 0.013 0.000 0.198 256 M C -0.540 175.771 176.300 0.018 0.000 0.606 256 M CA 1.026 56.330 55.300 0.007 0.000 0.744 256 M CB -1.290 31.329 32.600 0.031 0.000 2.671 256 M HN 0.296 nan 8.290 nan 0.000 0.342 257 I N 1.194 121.786 120.570 0.037 0.000 2.418 257 I HA 0.392 4.569 4.170 0.013 0.000 0.287 257 I C 0.350 176.499 176.117 0.054 0.000 1.008 257 I CA -0.096 61.268 61.300 0.106 0.000 1.104 257 I CB 1.606 39.744 38.000 0.230 0.000 1.264 257 I HN 0.159 nan 8.210 nan 0.000 0.438 258 E N 4.430 124.668 120.200 0.064 0.000 2.299 258 E HA 0.662 5.020 4.350 0.013 0.000 0.260 258 E C -1.222 175.445 176.600 0.112 0.000 0.944 258 E CA -0.884 55.548 56.400 0.053 0.000 0.815 258 E CB 3.360 33.071 29.700 0.017 0.000 1.252 258 E HN 0.267 nan 8.360 nan 0.000 0.418 259 V N 0.373 120.272 119.914 -0.025 0.000 2.769 259 V HA 0.328 4.456 4.120 0.013 0.000 0.312 259 V C -1.248 174.656 176.094 -0.317 0.000 1.061 259 V CA -0.421 61.677 62.300 -0.337 0.000 0.931 259 V CB 1.845 33.452 31.823 -0.360 0.000 1.010 259 V HN 0.729 nan 8.190 nan 0.000 0.433 260 E N 4.575 124.498 120.200 -0.462 0.000 2.187 260 E HA 0.413 4.770 4.350 0.013 0.000 0.268 260 E C -2.055 174.243 176.600 -0.503 0.000 0.896 260 E CA -0.655 55.330 56.400 -0.691 0.000 0.766 260 E CB 1.750 30.958 29.700 -0.820 0.000 1.142 260 E HN 0.623 nan 8.360 nan 0.000 0.408 261 F N 3.544 123.026 119.950 -0.780 0.000 2.403 261 F HA 0.627 5.162 4.527 0.013 0.000 0.355 261 F C -0.014 175.585 175.800 -0.335 0.000 1.119 261 F CA -0.143 57.541 58.000 -0.527 0.000 1.007 261 F CB 1.409 40.006 39.000 -0.671 0.000 1.194 261 F HN 0.540 nan 8.300 nan 0.000 0.443 262 G N 3.460 112.174 108.800 -0.145 0.000 2.949 262 G HA2 0.531 4.499 3.960 0.013 0.000 0.285 262 G HA3 0.531 4.499 3.960 0.013 0.000 0.285 262 G C -2.556 172.447 174.900 0.171 0.000 1.395 262 G CA -0.772 44.366 45.100 0.064 0.000 0.901 262 G HN 0.721 nan 8.290 nan 0.000 0.519 263 W N -1.369 119.935 121.300 0.006 0.000 3.137 263 W HA 0.483 5.148 4.660 0.008 0.000 0.324 263 W C 0.599 177.127 176.519 0.015 0.000 1.253 263 W CA 0.068 57.420 57.345 0.012 0.000 1.183 263 W CB 1.211 30.702 29.460 0.053 0.000 1.424 263 W HN 1.756 nan 8.180 nan 0.000 0.566 264 G N 3.503 111.532 108.800 -1.285 0.000 2.395 264 G HA2 -0.230 3.737 3.960 0.013 0.000 0.300 264 G HA3 -0.230 3.737 3.960 0.013 0.000 0.300 264 G C -2.101 172.447 174.900 -0.588 0.000 0.998 264 G CA 0.004 44.278 45.100 -1.377 0.000 1.046 264 G HN 0.407 nan 8.290 nan 0.000 0.513 265 P HA 0.427 nan 4.420 nan 0.000 0.279 265 P C 0.363 177.563 177.300 -0.167 0.000 1.276 265 P CA -0.810 62.175 63.100 -0.191 0.000 0.801 265 P CB 0.755 32.385 31.700 -0.116 0.000 1.127 266 R N -0.778 119.657 120.500 -0.108 0.000 2.528 266 R HA 0.635 4.983 4.340 0.013 0.000 0.271 266 R C 0.087 176.359 176.300 -0.048 0.000 1.056 266 R CA -0.510 55.561 56.100 -0.048 0.000 1.117 266 R CB -0.406 29.918 30.300 0.040 0.000 1.085 266 R HN 0.473 nan 8.270 nan 0.000 0.530 267 T N -1.609 112.924 114.554 -0.035 0.000 2.950 267 T HA 0.547 4.905 4.350 0.013 0.000 0.288 267 T C -0.140 174.492 174.700 -0.113 0.000 1.035 267 T CA -0.954 61.095 62.100 -0.084 0.000 1.028 267 T CB 1.656 70.480 68.868 -0.074 0.000 1.109 267 T HN 0.294 nan 8.240 nan 0.000 0.514 268 V N 2.219 121.973 119.914 -0.266 0.000 2.630 268 V HA 0.656 4.784 4.120 0.013 0.000 0.305 268 V C -0.342 175.636 176.094 -0.194 0.000 1.046 268 V CA -0.442 61.626 62.300 -0.386 0.000 0.934 268 V CB 1.503 32.740 31.823 -0.976 0.000 1.003 268 V HN 1.226 nan 8.190 nan 0.000 0.451 269 D N 0.904 121.280 120.400 -0.040 0.000 2.798 269 D HA 0.292 4.940 4.640 0.013 0.000 0.308 269 D C 1.127 177.464 176.300 0.063 0.000 1.187 269 D CA 0.169 54.171 54.000 0.003 0.000 1.033 269 D CB 0.983 41.806 40.800 0.039 0.000 1.445 269 D HN 0.417 nan 8.370 nan 0.000 0.550 270 S N -0.157 115.577 115.700 0.057 0.000 2.372 270 S HA -0.264 4.213 4.470 0.013 0.000 0.227 270 S C 1.770 176.434 174.600 0.106 0.000 1.044 270 S CA 1.924 60.168 58.200 0.074 0.000 1.050 270 S CB -1.363 61.864 63.200 0.046 0.000 0.901 270 S HN 0.776 nan 8.310 nan 0.000 0.447 271 S N -0.051 115.707 115.700 0.097 0.000 2.660 271 S HA 0.049 4.527 4.470 0.013 0.000 0.223 271 S C 0.389 175.049 174.600 0.101 0.000 0.963 271 S CA -0.628 57.619 58.200 0.079 0.000 0.932 271 S CB -0.980 62.245 63.200 0.042 0.000 0.775 271 S HN 0.642 nan 8.310 nan 0.000 0.531 272 W N 3.006 124.299 121.300 -0.012 0.000 2.314 272 W HA 0.122 4.788 4.660 0.010 0.000 0.339 272 W C -1.089 175.444 176.519 0.023 0.000 1.293 272 W CA 0.500 57.841 57.345 -0.007 0.000 1.288 272 W CB 0.340 29.771 29.460 -0.048 0.000 1.186 272 W HN 0.087 nan 8.180 nan 0.000 0.566 273 T N 5.622 119.698 114.554 -0.796 0.000 2.779 273 T HA 0.220 4.577 4.350 0.013 0.000 0.280 273 T C -0.191 174.212 174.700 -0.496 0.000 0.987 273 T CA -0.674 61.140 62.100 -0.476 0.000 0.966 273 T CB 1.691 70.336 68.868 -0.372 0.000 0.933 273 T HN 0.199 nan 8.240 nan 0.000 0.442 274 V N 3.105 122.954 119.914 -0.108 0.000 2.655 274 V HA 0.546 4.674 4.120 0.013 0.000 0.300 274 V C 0.531 176.605 176.094 -0.033 0.000 1.044 274 V CA 0.191 62.520 62.300 0.048 0.000 1.095 274 V CB 0.467 32.353 31.823 0.104 0.000 0.952 274 V HN 1.116 nan 8.190 nan 0.000 0.485 275 A N 5.737 128.569 122.820 0.020 0.000 2.569 275 A HA 0.893 5.221 4.320 0.013 0.000 0.290 275 A C -0.635 176.921 177.584 -0.046 0.000 1.136 275 A CA -0.920 51.077 52.037 -0.067 0.000 0.710 275 A CB 1.709 20.618 19.000 -0.152 0.000 1.303 275 A HN 0.717 nan 8.150 nan 0.000 0.413 276 R N 0.540 120.936 120.500 -0.174 0.000 2.599 276 R HA 0.585 4.933 4.340 0.013 0.000 0.295 276 R C -1.342 174.774 176.300 -0.307 0.000 0.963 276 R CA -0.485 55.540 56.100 -0.124 0.000 0.883 276 R CB 1.056 31.318 30.300 -0.065 0.000 1.171 276 R HN 0.932 nan 8.270 nan 0.000 0.450 277 H N 1.008 120.089 119.070 0.018 0.000 2.622 277 H HA 0.164 4.728 4.556 0.012 0.000 0.363 277 H C 0.301 175.649 175.328 0.033 0.000 1.151 277 H CA -0.436 55.624 56.048 0.021 0.000 1.184 277 H CB 2.434 32.202 29.762 0.011 0.000 1.643 277 H HN 0.757 nan 8.280 nan 0.000 0.531 278 S N 2.170 117.953 115.700 0.138 0.000 2.503 278 S HA 0.170 4.647 4.470 0.013 0.000 0.217 278 S C 0.763 175.428 174.600 0.110 0.000 0.999 278 S CA -0.093 58.167 58.200 0.100 0.000 0.914 278 S CB 0.608 63.847 63.200 0.066 0.000 0.782 278 S HN 0.457 nan 8.310 nan 0.000 0.520 279 R N 0.336 120.914 120.500 0.130 0.000 2.808 279 R HA 0.405 4.753 4.340 0.013 0.000 0.272 279 R C 0.520 176.890 176.300 0.117 0.000 0.995 279 R CA 0.216 56.384 56.100 0.114 0.000 0.917 279 R CB 1.249 31.610 30.300 0.101 0.000 1.217 279 R HN 0.336 nan 8.270 nan 0.000 0.471 280 T N -2.361 112.269 114.554 0.128 0.000 3.035 280 T HA 0.171 4.529 4.350 0.013 0.000 0.259 280 T C 0.850 175.693 174.700 0.240 0.000 1.078 280 T CA 0.246 62.454 62.100 0.179 0.000 1.132 280 T CB 0.296 69.291 68.868 0.212 0.000 0.900 280 T HN 0.546 nan 8.240 nan 0.000 0.480 281 A N 1.040 123.953 122.820 0.155 0.000 2.288 281 A HA 0.761 5.089 4.320 0.013 0.000 0.320 281 A C 1.047 178.646 177.584 0.025 0.000 1.217 281 A CA -0.803 51.289 52.037 0.092 0.000 0.840 281 A CB 0.940 20.016 19.000 0.127 0.000 1.179 281 A HN 0.320 nan 8.150 nan 0.000 0.504 282 M N 2.538 122.084 119.600 -0.090 0.000 2.123 282 M HA 0.122 4.610 4.480 0.013 0.000 0.263 282 M C 0.159 176.520 176.300 0.101 0.000 1.069 282 M CA 1.463 56.740 55.300 -0.038 0.000 1.133 282 M CB 0.033 32.529 32.600 -0.174 0.000 1.356 282 M HN 0.828 nan 8.290 nan 0.000 0.415 283 W N -1.699 119.586 121.300 -0.025 0.000 3.146 283 W HA 0.488 5.154 4.660 0.010 0.000 0.319 283 W C -0.161 176.306 176.519 -0.086 0.000 1.258 283 W CA -0.709 56.615 57.345 -0.035 0.000 1.189 283 W CB -0.308 29.131 29.460 -0.035 0.000 1.412 283 W HN 0.468 nan 8.180 nan 0.000 0.567 284 G N 1.310 110.348 108.800 0.397 0.000 2.569 284 G HA2 -0.283 3.685 3.960 0.013 0.000 0.259 284 G HA3 -0.283 3.685 3.960 0.013 0.000 0.259 284 G C 0.058 175.041 174.900 0.138 0.000 1.263 284 G CA 1.139 46.397 45.100 0.263 0.000 0.928 284 G HN 1.678 nan 8.290 nan 0.000 0.572 285 H N -0.612 118.521 119.070 0.106 0.000 2.936 285 H HA -0.130 4.434 4.556 0.013 0.000 0.276 285 H C 1.144 176.526 175.328 0.090 0.000 1.216 285 H CA 1.714 57.813 56.048 0.085 0.000 1.132 285 H CB -1.223 28.533 29.762 -0.011 0.000 1.303 285 H HN 0.887 nan 8.280 nan 0.000 0.370 286 K N 1.083 121.612 120.400 0.216 0.000 2.451 286 K HA 0.174 4.501 4.320 0.013 0.000 0.280 286 K C 0.382 177.063 176.600 0.136 0.000 1.020 286 K CA 0.223 56.598 56.287 0.147 0.000 1.008 286 K CB 0.533 33.107 32.500 0.122 0.000 0.917 286 K HN 0.146 nan 8.250 nan 0.000 0.478 287 S N 2.426 118.177 115.700 0.086 0.000 2.549 287 S HA 0.072 4.550 4.470 0.013 0.000 0.283 287 S C 0.699 175.339 174.600 0.067 0.000 1.320 287 S CA -0.681 57.554 58.200 0.059 0.000 1.058 287 S CB 0.939 64.151 63.200 0.021 0.000 0.882 287 S HN 0.513 nan 8.310 nan 0.000 0.498 288 V N 5.034 124.988 119.914 0.068 0.000 3.473 288 V HA 0.105 4.232 4.120 0.013 0.000 0.253 288 V C 1.103 177.216 176.094 0.032 0.000 1.340 288 V CA 0.012 62.348 62.300 0.060 0.000 1.103 288 V CB -0.120 31.753 31.823 0.083 0.000 0.881 288 V HN 0.809 nan 8.190 nan 0.000 0.451 289 R N 0.000 120.514 120.500 0.024 0.000 2.786 289 R HA 0.000 4.348 4.340 0.013 0.000 0.208 289 R CA 0.000 56.104 56.100 0.006 0.000 0.921 289 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535