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 1tmt_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.149 176.117 0.053 0.000 1.063 16 I CA 0.000 61.330 61.300 0.050 0.000 1.566 16 I CB 0.000 38.010 38.000 0.017 0.000 1.214 17 V N 5.858 125.809 119.914 0.062 0.000 2.439 17 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 17 V C 0.770 176.901 176.094 0.061 0.000 1.039 17 V CA -0.305 62.031 62.300 0.060 0.000 0.913 17 V CB 1.242 33.101 31.823 0.061 0.000 0.983 17 V HN 0.850 nan 8.190 nan 0.000 0.460 18 E N 1.778 122.011 120.200 0.054 0.000 2.476 18 E HA -0.185 4.165 4.350 -0.000 0.000 0.251 18 E C 0.531 177.165 176.600 0.056 0.000 1.130 18 E CA 0.944 57.377 56.400 0.054 0.000 0.736 18 E CB -1.159 28.578 29.700 0.063 0.000 1.298 18 E HN 0.985 nan 8.360 nan 0.000 0.400 19 G N -0.052 108.774 108.800 0.042 0.000 2.857 19 G HA2 0.723 4.683 3.960 -0.000 0.000 0.217 19 G HA3 0.723 4.683 3.960 -0.000 0.000 0.217 19 G C -0.097 174.815 174.900 0.020 0.000 1.357 19 G CA 0.366 45.484 45.100 0.031 0.000 1.033 19 G HN 0.425 nan 8.290 nan 0.000 0.571 20 S N -1.238 114.465 115.700 0.005 0.000 2.596 20 S HA 0.462 4.932 4.470 -0.000 0.000 0.270 20 S C -1.769 172.825 174.600 -0.010 0.000 1.155 20 S CA -0.822 57.380 58.200 0.004 0.000 0.827 20 S CB 1.913 65.118 63.200 0.010 0.000 1.130 20 S HN 0.367 nan 8.310 nan 0.000 0.467 21 D N 1.824 122.224 120.400 -0.001 0.000 2.455 21 D HA 0.504 5.144 4.640 -0.000 0.000 0.241 21 D C 0.732 177.040 176.300 0.013 0.000 1.138 21 D CA 0.416 54.417 54.000 0.001 0.000 0.877 21 D CB 0.941 41.760 40.800 0.031 0.000 1.187 21 D HN 0.865 nan 8.370 nan 0.000 0.451 22 A N 2.443 125.271 122.820 0.013 0.000 2.346 22 A HA 0.192 4.512 4.320 -0.000 0.000 0.252 22 A C 0.539 178.170 177.584 0.078 0.000 1.089 22 A CA -0.240 51.803 52.037 0.010 0.000 0.797 22 A CB 0.333 19.306 19.000 -0.044 0.000 1.047 22 A HN 0.588 nan 8.150 nan 0.000 0.494 23 E N -0.198 119.988 120.200 -0.023 0.000 2.283 23 E HA 0.459 4.809 4.350 -0.000 0.000 0.267 23 E C -0.575 175.924 176.600 -0.169 0.000 1.045 23 E CA -0.533 55.824 56.400 -0.071 0.000 0.884 23 E CB 0.866 30.519 29.700 -0.077 0.000 1.106 23 E HN 0.545 nan 8.360 nan 0.000 0.408 24 I N 1.959 122.381 120.570 -0.247 0.000 2.752 24 I HA -0.023 4.147 4.170 -0.000 0.000 0.287 24 I C 1.420 177.447 176.117 -0.149 0.000 1.188 24 I CA 1.248 62.374 61.300 -0.289 0.000 1.427 24 I CB 0.422 38.278 38.000 -0.241 0.000 1.365 24 I HN 0.939 nan 8.210 nan 0.000 0.585 25 G N 4.884 113.625 108.800 -0.098 0.000 2.196 25 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.268 25 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.268 25 G C 1.013 175.735 174.900 -0.297 0.000 0.975 25 G CA 0.729 45.752 45.100 -0.128 0.000 0.648 25 G HN 0.685 nan 8.290 nan 0.000 0.538 26 M N 0.056 119.472 119.600 -0.307 0.000 2.213 26 M HA 0.041 4.521 4.480 -0.000 0.000 0.263 26 M C 0.794 176.665 176.300 -0.716 0.000 1.062 26 M CA 2.034 57.092 55.300 -0.404 0.000 1.105 26 M CB 0.109 32.536 32.600 -0.287 0.000 1.385 26 M HN 0.220 nan 8.290 nan 0.000 0.417 27 S N 0.148 115.381 115.700 -0.777 0.000 2.407 27 S HA 0.258 4.728 4.470 -0.000 0.000 0.166 27 S C -2.052 171.911 174.600 -1.061 0.000 1.445 27 S CA -0.905 56.545 58.200 -1.250 0.000 1.260 27 S CB 0.713 63.486 63.200 -0.712 0.000 1.401 27 S HN 0.267 nan 8.310 nan 0.000 0.379 28 P HA -0.036 nan 4.420 nan 0.000 0.236 28 P C 0.368 177.559 177.300 -0.181 0.000 1.172 28 P CA 0.591 63.446 63.100 -0.408 0.000 0.759 28 P CB -0.450 31.092 31.700 -0.263 0.000 0.843 29 W N -1.477 119.809 121.300 -0.024 0.000 3.220 29 W HA 0.438 5.098 4.660 0.000 0.000 0.328 29 W C 0.527 177.069 176.519 0.040 0.000 1.205 29 W CA -0.677 56.666 57.345 -0.004 0.000 1.773 29 W CB -1.341 28.104 29.460 -0.026 0.000 1.086 29 W HN -0.170 nan 8.180 nan 0.000 0.622 30 Q N 2.325 122.205 119.800 0.132 0.000 2.289 30 Q HA 0.344 4.684 4.340 -0.000 0.000 0.273 30 Q C -0.722 175.427 176.000 0.248 0.000 1.029 30 Q CA 0.234 56.133 55.803 0.161 0.000 0.896 30 Q CB 0.924 29.641 28.738 -0.034 0.000 1.182 30 Q HN 0.109 nan 8.270 nan 0.000 0.385 31 V N 5.195 125.285 119.914 0.294 0.000 2.864 31 V HA 0.501 4.621 4.120 -0.000 0.000 0.314 31 V C -0.426 175.884 176.094 0.361 0.000 1.073 31 V CA -0.968 61.506 62.300 0.289 0.000 0.956 31 V CB 2.072 34.030 31.823 0.225 0.000 1.023 31 V HN 0.930 nan 8.190 nan 0.000 0.435 32 M N 3.813 123.563 119.600 0.251 0.000 2.243 32 M HA 0.556 5.036 4.480 -0.000 0.000 0.324 32 M C -1.644 174.747 176.300 0.152 0.000 1.031 32 M CA -0.623 54.784 55.300 0.179 0.000 0.949 32 M CB 1.269 33.779 32.600 -0.150 0.000 1.615 32 M HN 0.545 nan 8.290 nan 0.000 0.430 33 L N 5.658 126.984 121.223 0.172 0.000 2.283 33 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 33 L C -1.236 175.743 176.870 0.182 0.000 1.073 33 L CA -0.189 54.739 54.840 0.146 0.000 0.822 33 L CB 0.486 42.610 42.059 0.109 0.000 1.186 33 L HN 0.604 nan 8.230 nan 0.000 0.436 34 F N 4.770 124.710 119.950 -0.016 0.000 2.444 34 F HA 0.469 4.996 4.527 0.000 0.000 0.342 34 F C 0.486 176.268 175.800 -0.031 0.000 1.121 34 F CA -0.586 57.391 58.000 -0.039 0.000 0.997 34 F CB 1.083 40.047 39.000 -0.060 0.000 1.130 34 F HN 0.409 nan 8.300 nan 0.000 0.454 35 R N 1.850 122.007 120.500 -0.570 0.000 2.716 35 R HA 0.418 4.758 4.340 -0.000 0.000 0.202 35 R C -0.338 175.683 176.300 -0.466 0.000 1.114 35 R CA -0.460 55.401 56.100 -0.399 0.000 1.084 35 R CB 0.356 30.470 30.300 -0.310 0.000 1.282 35 R HN 0.640 nan 8.270 nan 0.000 0.506 36 S N 2.297 117.912 115.700 -0.142 0.000 2.465 36 S HA 0.189 4.659 4.470 -0.000 0.000 0.280 36 S C -2.115 172.420 174.600 -0.107 0.000 1.232 36 S CA -1.066 57.066 58.200 -0.114 0.000 1.066 36 S CB 0.923 64.079 63.200 -0.073 0.000 0.929 36 S HN 0.360 nan 8.310 nan 0.000 0.494 37 P HA 0.157 nan 4.420 nan 0.000 0.274 37 P C -0.540 176.636 177.300 -0.207 0.000 1.237 37 P CA -0.590 62.438 63.100 -0.120 0.000 0.793 37 P CB 0.403 32.048 31.700 -0.091 0.000 0.977 38 Q N 0.639 120.312 119.800 -0.211 0.000 2.283 38 Q HA 0.111 4.451 4.340 -0.000 0.000 0.301 38 Q C 0.013 175.755 176.000 -0.430 0.000 1.063 38 Q CA 1.178 56.742 55.803 -0.399 0.000 0.952 38 Q CB 0.218 28.909 28.738 -0.079 0.000 1.166 38 Q HN 0.409 nan 8.270 nan 0.000 0.381 39 E N 1.886 121.641 120.200 -0.743 0.000 2.400 39 E HA 0.222 4.572 4.350 -0.000 0.000 0.285 39 E C -1.852 174.572 176.600 -0.292 0.000 1.005 39 E CA -0.551 55.649 56.400 -0.334 0.000 0.816 39 E CB 1.332 30.891 29.700 -0.235 0.000 1.220 39 E HN 0.508 nan 8.360 nan 0.000 0.426 40 L N 6.015 127.235 121.223 -0.006 0.000 2.283 40 L HA 0.285 4.625 4.340 -0.000 0.000 0.287 40 L C 0.321 177.224 176.870 0.055 0.000 1.073 40 L CA -0.069 54.834 54.840 0.106 0.000 0.822 40 L CB 0.225 42.353 42.059 0.115 0.000 1.186 40 L HN 0.749 nan 8.230 nan 0.000 0.436 41 L N 4.528 125.780 121.223 0.048 0.000 2.084 41 L HA 0.100 4.440 4.340 -0.000 0.000 0.202 41 L C 0.524 177.443 176.870 0.081 0.000 1.074 41 L CA 0.552 55.415 54.840 0.038 0.000 0.757 41 L CB 0.130 42.196 42.059 0.011 0.000 0.918 41 L HN 0.623 nan 8.230 nan 0.000 0.444 42 c N -2.505 116.162 118.600 0.113 0.000 3.249 42 c HA 0.558 5.128 4.570 -0.000 0.000 0.350 42 c C 0.183 174.388 174.090 0.192 0.000 1.431 42 c CA -0.963 55.444 56.329 0.131 0.000 1.209 42 c CB 0.930 43.477 42.510 0.063 0.000 1.546 42 c HN 0.441 nan 8.230 nan 0.000 0.450 43 G N 0.042 108.961 108.800 0.198 0.000 2.488 43 G HA2 0.857 4.817 3.960 -0.000 0.000 0.318 43 G HA3 0.857 4.817 3.960 -0.000 0.000 0.318 43 G C -0.596 174.421 174.900 0.195 0.000 1.188 43 G CA 0.515 45.763 45.100 0.247 0.000 0.944 43 G HN 1.591 nan 8.290 nan 0.000 0.495 44 A N -0.962 121.987 122.820 0.216 0.000 2.515 44 A HA 0.860 5.180 4.320 -0.000 0.000 0.299 44 A C -0.698 177.015 177.584 0.216 0.000 1.179 44 A CA -0.143 52.010 52.037 0.194 0.000 0.656 44 A CB 1.268 20.378 19.000 0.184 0.000 1.306 44 A HN 1.598 nan 8.150 nan 0.000 0.459 45 S N -1.058 114.767 115.700 0.209 0.000 2.536 45 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 45 S C -1.936 172.790 174.600 0.211 0.000 1.134 45 S CA -0.396 57.938 58.200 0.223 0.000 0.897 45 S CB 1.267 64.577 63.200 0.184 0.000 1.094 45 S HN 1.442 nan 8.310 nan 0.000 0.473 46 L N 6.139 127.498 121.223 0.226 0.000 2.261 46 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 46 L C 0.681 177.634 176.870 0.138 0.000 1.059 46 L CA 0.056 55.015 54.840 0.197 0.000 0.816 46 L CB 0.570 42.743 42.059 0.191 0.000 1.191 46 L HN 0.786 nan 8.230 nan 0.000 0.431 47 I N 1.259 121.923 120.570 0.157 0.000 3.968 47 I HA 0.396 4.566 4.170 -0.000 0.000 0.328 47 I C 0.385 176.578 176.117 0.128 0.000 1.290 47 I CA 0.309 61.672 61.300 0.106 0.000 1.163 47 I CB -0.025 38.032 38.000 0.095 0.000 1.024 47 I HN 0.610 nan 8.210 nan 0.000 0.413 48 S N 0.549 116.379 115.700 0.216 0.000 2.660 48 S HA 0.103 4.573 4.470 -0.000 0.000 0.264 48 S C -0.169 174.682 174.600 0.418 0.000 1.131 48 S CA -0.039 58.338 58.200 0.295 0.000 0.846 48 S CB 0.598 63.974 63.200 0.293 0.000 1.151 48 S HN 0.286 nan 8.310 nan 0.000 0.486 49 D N -0.016 120.648 120.400 0.439 0.000 2.371 49 D HA 0.022 4.662 4.640 -0.000 0.000 0.221 49 D C 1.029 177.418 176.300 0.147 0.000 0.986 49 D CA 0.558 54.725 54.000 0.278 0.000 0.899 49 D CB -0.282 40.427 40.800 -0.151 0.000 0.902 49 D HN 0.578 nan 8.370 nan 0.000 0.530 50 R N -2.221 118.365 120.500 0.143 0.000 2.541 50 R HA 0.256 4.596 4.340 -0.000 0.000 0.332 50 R C -0.719 175.429 176.300 -0.254 0.000 0.951 50 R CA -0.405 55.644 56.100 -0.084 0.000 1.136 50 R CB 0.494 30.642 30.300 -0.255 0.000 1.449 50 R HN 0.012 nan 8.270 nan 0.000 0.531 51 W N 0.279 121.643 121.300 0.105 0.000 2.736 51 W HA 0.606 5.266 4.660 -0.000 0.000 0.335 51 W C -0.640 175.944 176.519 0.108 0.000 1.059 51 W CA -0.777 56.627 57.345 0.098 0.000 1.226 51 W CB 1.731 31.234 29.460 0.071 0.000 1.416 51 W HN -0.355 nan 8.180 nan 0.000 0.505 52 V N 4.019 124.153 119.914 0.366 0.000 2.735 52 V HA 0.491 4.611 4.120 -0.000 0.000 0.310 52 V C -1.067 175.199 176.094 0.286 0.000 1.061 52 V CA -1.107 61.358 62.300 0.274 0.000 0.913 52 V CB 1.859 33.803 31.823 0.202 0.000 1.005 52 V HN 0.357 nan 8.190 nan 0.000 0.428 53 L N 3.410 124.774 121.223 0.234 0.000 2.334 53 L HA 0.927 5.267 4.340 -0.000 0.000 0.276 53 L C -0.152 176.832 176.870 0.190 0.000 1.014 53 L CA 0.797 55.769 54.840 0.221 0.000 0.815 53 L CB 1.971 44.146 42.059 0.193 0.000 1.268 53 L HN 0.875 nan 8.230 nan 0.000 0.428 54 T N 2.621 117.279 114.554 0.174 0.000 2.665 54 T HA 0.777 5.127 4.350 -0.000 0.000 0.303 54 T C -1.427 173.316 174.700 0.072 0.000 1.334 54 T CA -0.049 62.123 62.100 0.119 0.000 1.011 54 T CB 1.054 69.980 68.868 0.098 0.000 1.573 54 T HN 0.917 nan 8.240 nan 0.000 0.492 55 A N 0.799 123.611 122.820 -0.014 0.000 2.363 55 A HA 0.707 5.027 4.320 -0.000 0.000 0.270 55 A C 1.533 179.000 177.584 -0.196 0.000 1.121 55 A CA 0.323 52.300 52.037 -0.101 0.000 0.800 55 A CB 0.180 19.040 19.000 -0.233 0.000 1.052 55 A HN 1.239 nan 8.150 nan 0.000 0.493 56 A N 1.464 124.123 122.820 -0.269 0.000 1.902 56 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 56 A C 1.795 179.179 177.584 -0.334 0.000 1.181 56 A CA 1.790 53.564 52.037 -0.439 0.000 0.623 56 A CB -1.052 17.306 19.000 -1.071 0.000 0.818 56 A HN 1.120 nan 8.150 nan 0.000 0.443 57 H N -1.672 117.288 119.070 -0.183 0.000 2.560 57 H HA -0.064 4.492 4.556 -0.000 0.000 0.283 57 H C 1.669 177.019 175.328 0.037 0.000 1.028 57 H CA 1.227 57.301 56.048 0.044 0.000 1.221 57 H CB -0.711 29.155 29.762 0.174 0.000 1.363 57 H HN 0.429 nan 8.280 nan 0.000 0.594 58 c N 1.001 119.423 118.600 -0.296 0.000 2.446 58 c HA 0.182 4.752 4.570 -0.000 0.000 0.279 58 c C 1.487 175.552 174.090 -0.042 0.000 1.366 58 c CA -0.103 56.127 56.329 -0.164 0.000 1.763 58 c CB -0.615 41.798 42.510 -0.162 0.000 1.929 58 c HN 0.358 nan 8.230 nan 0.000 0.509 59 L N 0.002 121.202 121.223 -0.038 0.000 2.331 59 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 59 L C 0.678 177.551 176.870 0.005 0.000 1.015 59 L CA -0.186 54.646 54.840 -0.013 0.000 0.807 59 L CB 0.878 42.929 42.059 -0.013 0.000 1.293 59 L HN 0.082 nan 8.230 nan 0.000 0.451 60 T N -3.279 111.252 114.554 -0.038 0.000 2.897 60 T HA 0.232 4.582 4.350 -0.000 0.000 0.278 60 T C 0.775 175.448 174.700 -0.045 0.000 0.981 60 T CA -0.495 61.579 62.100 -0.043 0.000 0.973 60 T CB 1.284 70.127 68.868 -0.042 0.000 1.092 60 T HN 0.589 nan 8.240 nan 0.000 0.543 61 E N 0.606 120.772 120.200 -0.055 0.000 2.160 61 E HA -0.118 4.231 4.350 -0.000 0.000 0.195 61 E C 1.736 178.312 176.600 -0.040 0.000 0.991 61 E CA 1.824 58.191 56.400 -0.054 0.000 0.810 61 E CB -0.508 29.148 29.700 -0.073 0.000 0.742 61 E HN 0.794 nan 8.360 nan 0.000 0.466 62 N N 0.249 118.925 118.700 -0.038 0.000 2.461 62 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 62 N C 0.132 175.622 175.510 -0.032 0.000 1.134 62 N CA 0.667 53.697 53.050 -0.032 0.000 0.878 62 N CB 0.318 38.787 38.487 -0.031 0.000 0.972 62 N HN 0.176 nan 8.380 nan 0.000 0.456 63 D N -0.326 120.053 120.400 -0.036 0.000 2.339 63 D HA 0.080 4.720 4.640 -0.000 0.000 0.217 63 D C -0.351 175.921 176.300 -0.048 0.000 1.050 63 D CA 0.460 54.434 54.000 -0.045 0.000 0.856 63 D CB 0.469 41.240 40.800 -0.049 0.000 0.922 63 D HN 0.033 nan 8.370 nan 0.000 0.518 64 L N 0.148 121.354 121.223 -0.028 0.000 2.309 64 L HA 0.598 4.938 4.340 -0.000 0.000 0.261 64 L C -0.811 176.072 176.870 0.021 0.000 1.021 64 L CA -1.093 53.742 54.840 -0.008 0.000 0.823 64 L CB 1.675 43.735 42.059 0.001 0.000 1.366 64 L HN -0.123 nan 8.230 nan 0.000 0.423 65 L N 0.353 121.614 121.223 0.064 0.000 2.424 65 L HA 0.705 5.045 4.340 -0.000 0.000 0.258 65 L C -1.139 175.800 176.870 0.115 0.000 0.995 65 L CA -0.860 54.036 54.840 0.094 0.000 0.821 65 L CB 2.549 44.695 42.059 0.146 0.000 1.383 65 L HN 0.136 nan 8.230 nan 0.000 0.410 66 V N 2.129 122.096 119.914 0.088 0.000 2.495 66 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 66 V C -0.578 175.559 176.094 0.073 0.000 1.031 66 V CA -0.485 61.870 62.300 0.092 0.000 0.871 66 V CB 2.095 33.969 31.823 0.084 0.000 0.988 66 V HN 0.662 nan 8.190 nan 0.000 0.432 67 R N 5.724 126.260 120.500 0.060 0.000 2.451 67 R HA 0.672 5.012 4.340 -0.000 0.000 0.307 67 R C -1.285 175.055 176.300 0.066 0.000 0.965 67 R CA -0.452 55.659 56.100 0.018 0.000 0.865 67 R CB 1.868 32.107 30.300 -0.102 0.000 1.174 67 R HN 0.563 nan 8.270 nan 0.000 0.455 68 I N 0.494 121.119 120.570 0.091 0.000 2.562 68 I HA 0.463 4.633 4.170 -0.000 0.000 0.301 68 I C 1.070 177.261 176.117 0.124 0.000 1.003 68 I CA -0.463 60.917 61.300 0.133 0.000 1.127 68 I CB 2.079 40.168 38.000 0.149 0.000 1.304 68 I HN 0.859 nan 8.210 nan 0.000 0.446 69 G N 2.875 111.764 108.800 0.148 0.000 2.136 69 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 69 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 69 G C 0.089 175.036 174.900 0.078 0.000 0.989 69 G CA -0.309 44.875 45.100 0.139 0.000 0.682 69 G HN 0.577 nan 8.290 nan 0.000 0.522 70 K N -1.331 119.158 120.400 0.148 0.000 2.090 70 K HA 0.604 4.924 4.320 -0.000 0.000 0.250 70 K C 0.766 177.582 176.600 0.360 0.000 1.004 70 K CA -0.335 56.051 56.287 0.165 0.000 0.919 70 K CB 1.112 33.644 32.500 0.054 0.000 1.045 70 K HN 0.290 nan 8.250 nan 0.000 0.471 71 H N -0.628 118.547 119.070 0.176 0.000 2.089 71 H HA 0.123 4.679 4.556 -0.000 0.000 0.206 71 H C 0.002 175.527 175.328 0.328 0.000 0.872 71 H CA 0.246 56.421 56.048 0.211 0.000 0.979 71 H CB 0.367 30.141 29.762 0.021 0.000 1.266 71 H HN 0.452 nan 8.280 nan 0.000 0.389 72 S N 0.775 116.522 115.700 0.079 0.000 2.548 72 S HA 0.125 4.595 4.470 -0.000 0.000 0.277 72 S C 1.420 175.953 174.600 -0.111 0.000 1.315 72 S CA -0.298 57.888 58.200 -0.023 0.000 1.050 72 S CB 0.857 64.034 63.200 -0.040 0.000 0.918 72 S HN 0.542 nan 8.310 nan 0.000 0.497 73 R N 2.152 122.565 120.500 -0.145 0.000 2.073 73 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 73 R C 1.931 178.017 176.300 -0.356 0.000 1.120 73 R CA 2.063 57.871 56.100 -0.486 0.000 0.967 73 R CB -0.626 29.575 30.300 -0.165 0.000 0.862 73 R HN 0.851 nan 8.270 nan 0.000 0.436 74 T N -1.856 112.593 114.554 -0.176 0.000 3.039 74 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 74 T C 1.120 175.756 174.700 -0.107 0.000 1.052 74 T CA -0.312 61.718 62.100 -0.117 0.000 1.125 74 T CB 0.003 68.842 68.868 -0.049 0.000 0.908 74 T HN -0.005 nan 8.240 nan 0.000 0.473 75 R N 1.208 121.653 120.500 -0.092 0.000 2.590 75 R HA 0.256 4.596 4.340 -0.000 0.000 0.274 75 R C 0.004 176.277 176.300 -0.046 0.000 1.061 75 R CA -0.196 55.870 56.100 -0.057 0.000 1.081 75 R CB 0.318 30.582 30.300 -0.061 0.000 0.984 75 R HN 0.407 nan 8.270 nan 0.000 0.448 76 Y N 2.272 122.492 120.300 -0.134 0.000 2.677 76 Y HA 0.362 4.912 4.550 -0.000 0.000 0.428 76 Y C -0.320 175.513 175.900 -0.111 0.000 1.390 76 Y CA -0.763 57.250 58.100 -0.145 0.000 1.815 76 Y CB 0.759 39.150 38.460 -0.115 0.000 1.738 76 Y HN 0.463 nan 8.280 nan 0.000 0.662 77 R N 1.151 121.163 120.500 -0.813 0.000 2.522 77 R HA 0.228 4.568 4.340 -0.000 0.000 0.273 77 R C -0.838 175.271 176.300 -0.317 0.000 1.133 77 R CA -0.257 55.442 56.100 -0.669 0.000 0.969 77 R CB 0.888 30.947 30.300 -0.402 0.000 1.235 77 R HN 0.868 nan 8.270 nan 0.000 0.433 78 N N 1.438 120.006 118.700 -0.220 0.000 2.909 78 N HA -0.222 4.518 4.740 -0.000 0.000 0.242 78 N C 0.301 175.769 175.510 -0.071 0.000 0.975 78 N CA 1.744 54.736 53.050 -0.097 0.000 0.921 78 N CB -0.872 37.583 38.487 -0.053 0.000 1.112 78 N HN 0.535 nan 8.380 nan 0.000 0.581 79 I N 0.581 121.068 120.570 -0.140 0.000 3.534 79 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 79 I C 1.212 177.281 176.117 -0.080 0.000 1.136 79 I CA -0.064 61.139 61.300 -0.162 0.000 1.475 79 I CB 0.036 37.815 38.000 -0.368 0.000 1.526 79 I HN 0.121 nan 8.210 nan 0.000 0.454 80 E N 2.393 122.520 120.200 -0.122 0.000 2.392 80 E HA 0.216 4.566 4.350 -0.000 0.000 0.259 80 E C -0.681 175.933 176.600 0.023 0.000 1.108 80 E CA -0.344 56.032 56.400 -0.040 0.000 0.916 80 E CB 1.158 30.821 29.700 -0.060 0.000 0.989 80 E HN -0.198 nan 8.360 nan 0.000 0.432 81 K N 2.676 123.114 120.400 0.064 0.000 2.397 81 K HA 0.448 4.768 4.320 -0.000 0.000 0.253 81 K C -0.781 175.864 176.600 0.076 0.000 0.932 81 K CA -0.589 55.747 56.287 0.081 0.000 0.795 81 K CB 1.404 33.962 32.500 0.096 0.000 1.159 81 K HN 0.499 nan 8.250 nan 0.000 0.424 82 I N 2.274 122.888 120.570 0.073 0.000 2.378 82 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 82 I C 0.008 176.152 176.117 0.044 0.000 0.992 82 I CA -0.447 60.884 61.300 0.052 0.000 1.154 82 I CB 2.063 40.086 38.000 0.038 0.000 1.315 82 I HN 0.549 nan 8.210 nan 0.000 0.448 83 S N 6.350 122.076 115.700 0.043 0.000 2.599 83 S HA 0.666 5.136 4.470 -0.000 0.000 0.294 83 S C -0.485 174.129 174.600 0.022 0.000 1.094 83 S CA -0.874 57.344 58.200 0.030 0.000 0.931 83 S CB 2.316 65.536 63.200 0.033 0.000 1.093 83 S HN 0.460 nan 8.310 nan 0.000 0.488 84 M N 1.871 121.474 119.600 0.004 0.000 2.423 84 M HA 0.462 4.942 4.480 -0.000 0.000 0.335 84 M C -1.044 175.242 176.300 -0.022 0.000 1.177 84 M CA -0.517 54.781 55.300 -0.005 0.000 1.038 84 M CB 0.859 33.453 32.600 -0.010 0.000 1.641 84 M HN 0.414 nan 8.290 nan 0.000 0.455 85 L N 1.650 122.858 121.223 -0.026 0.000 2.305 85 L HA 0.196 4.536 4.340 -0.000 0.000 0.281 85 L C 1.106 177.935 176.870 -0.068 0.000 1.085 85 L CA -0.105 54.706 54.840 -0.049 0.000 0.813 85 L CB 0.884 42.920 42.059 -0.039 0.000 1.157 85 L HN 0.805 nan 8.230 nan 0.000 0.436 86 E N 3.197 123.339 120.200 -0.097 0.000 2.075 86 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 86 E C 0.206 176.735 176.600 -0.118 0.000 0.969 86 E CA 0.653 56.995 56.400 -0.097 0.000 0.815 86 E CB 0.576 30.211 29.700 -0.108 0.000 0.776 86 E HN 0.531 nan 8.360 nan 0.000 0.457 87 K N -0.321 119.981 120.400 -0.163 0.000 2.578 87 K HA 0.389 4.709 4.320 -0.000 0.000 0.269 87 K C -1.797 174.603 176.600 -0.333 0.000 0.941 87 K CA -0.544 55.580 56.287 -0.272 0.000 0.847 87 K CB 1.335 33.622 32.500 -0.354 0.000 1.397 87 K HN 0.047 nan 8.250 nan 0.000 0.422 88 I N 3.134 123.460 120.570 -0.406 0.000 2.525 88 I HA 0.413 4.583 4.170 -0.000 0.000 0.301 88 I C -1.135 174.691 176.117 -0.485 0.000 0.992 88 I CA -0.756 60.386 61.300 -0.264 0.000 1.162 88 I CB 1.183 39.119 38.000 -0.107 0.000 1.332 88 I HN 0.485 nan 8.210 nan 0.000 0.458 89 Y N 5.455 125.847 120.300 0.152 0.000 2.391 89 Y HA 0.613 5.163 4.550 -0.000 0.000 0.341 89 Y C -0.254 175.849 175.900 0.337 0.000 0.965 89 Y CA -0.687 57.545 58.100 0.220 0.000 1.067 89 Y CB 1.581 40.182 38.460 0.235 0.000 1.199 89 Y HN 0.238 nan 8.280 nan 0.000 0.450 90 I N 2.768 123.588 120.570 0.417 0.000 2.530 90 I HA 0.209 4.379 4.170 -0.000 0.000 0.297 90 I C -0.121 176.087 176.117 0.151 0.000 1.011 90 I CA -1.068 60.383 61.300 0.251 0.000 1.107 90 I CB 1.499 39.594 38.000 0.160 0.000 1.285 90 I HN 0.628 nan 8.210 nan 0.000 0.436 91 H N 7.662 126.481 119.070 -0.418 0.000 3.004 91 H HA 0.065 4.621 4.556 -0.000 0.000 0.316 91 H C -1.783 173.401 175.328 -0.240 0.000 1.014 91 H CA -1.107 54.413 56.048 -0.880 0.000 1.454 91 H CB 1.459 30.610 29.762 -1.020 0.000 1.472 91 H HN 0.308 nan 8.280 nan 0.000 0.571 92 P HA -0.115 nan 4.420 nan 0.000 0.220 92 P C 0.529 177.907 177.300 0.130 0.000 1.144 92 P CA 1.320 64.438 63.100 0.030 0.000 0.800 92 P CB 0.159 31.846 31.700 -0.020 0.000 0.772 93 R N -2.046 118.647 120.500 0.322 0.000 2.507 93 R HA 0.142 4.482 4.340 -0.000 0.000 0.298 93 R C 0.208 176.566 176.300 0.097 0.000 0.999 93 R CA -0.632 55.582 56.100 0.190 0.000 1.082 93 R CB -0.333 30.063 30.300 0.160 0.000 1.246 93 R HN 0.194 nan 8.270 nan 0.000 0.553 94 Y N 1.954 122.266 120.300 0.020 0.000 2.610 94 Y HA 0.023 4.573 4.550 0.000 0.000 0.332 94 Y C -0.126 175.750 175.900 -0.039 0.000 1.201 94 Y CA -0.505 57.577 58.100 -0.032 0.000 1.465 94 Y CB 0.353 38.839 38.460 0.044 0.000 1.283 94 Y HN -0.112 nan 8.280 nan 0.000 0.563 95 N N 8.202 126.629 118.700 -0.456 0.000 2.706 95 N HA 0.073 4.813 4.740 -0.000 0.000 0.240 95 N C -0.545 174.532 175.510 -0.722 0.000 1.039 95 N CA -0.585 52.082 53.050 -0.638 0.000 0.888 95 N CB 0.102 38.377 38.487 -0.354 0.000 1.128 95 N HN 0.871 nan 8.380 nan 0.000 0.512 96 W N 3.909 124.686 121.300 -0.873 0.000 2.264 96 W HA 0.164 4.824 4.660 -0.000 0.000 0.445 96 W C 0.368 176.725 176.519 -0.269 0.000 0.720 96 W CA -0.426 56.628 57.345 -0.486 0.000 2.352 96 W CB -1.055 28.199 29.460 -0.344 0.000 0.851 96 W HN 0.440 nan 8.180 nan 0.000 0.582 97 E N 2.215 122.235 120.200 -0.301 0.000 2.164 97 E HA -0.322 4.028 4.350 -0.000 0.000 0.206 97 E C 1.159 177.575 176.600 -0.307 0.000 1.032 97 E CA 2.312 58.556 56.400 -0.260 0.000 0.832 97 E CB -0.237 29.314 29.700 -0.248 0.000 0.742 97 E HN 0.412 nan 8.360 nan 0.000 0.460 98 N N -1.091 117.419 118.700 -0.317 0.000 2.217 98 N HA 0.088 4.828 4.740 -0.000 0.000 0.239 98 N C -0.250 175.034 175.510 -0.375 0.000 1.330 98 N CA -0.109 52.678 53.050 -0.438 0.000 0.838 98 N CB -0.255 38.004 38.487 -0.380 0.000 1.287 98 N HN 0.133 nan 8.380 nan 0.000 0.498 99 L N -0.395 120.710 121.223 -0.197 0.000 3.717 99 L HA -0.234 4.106 4.340 -0.000 0.000 0.414 99 L C -0.617 176.325 176.870 0.121 0.000 1.228 99 L CA 0.670 55.539 54.840 0.048 0.000 0.918 99 L CB -1.879 40.250 42.059 0.116 0.000 1.865 99 L HN 0.231 nan 8.230 nan 0.000 0.922 100 D N 1.419 121.824 120.400 0.007 0.000 2.425 100 D HA 0.286 4.926 4.640 -0.000 0.000 0.247 100 D C 0.971 177.313 176.300 0.069 0.000 1.147 100 D CA 0.296 54.309 54.000 0.022 0.000 0.879 100 D CB 0.433 41.198 40.800 -0.059 0.000 1.179 100 D HN 0.219 nan 8.370 nan 0.000 0.456 101 R N 1.933 122.452 120.500 0.031 0.000 3.418 101 R HA -0.186 4.154 4.340 -0.000 0.000 0.274 101 R C -0.784 175.536 176.300 0.033 0.000 1.108 101 R CA 0.414 56.463 56.100 -0.086 0.000 0.741 101 R CB -1.584 28.484 30.300 -0.387 0.000 1.223 101 R HN 0.445 nan 8.270 nan 0.000 0.434 102 D N 1.356 121.827 120.400 0.118 0.000 2.541 102 D HA 0.293 4.933 4.640 -0.000 0.000 0.231 102 D C -0.117 176.165 176.300 -0.031 0.000 1.163 102 D CA 0.427 54.457 54.000 0.051 0.000 1.077 102 D CB 0.077 41.018 40.800 0.235 0.000 1.110 102 D HN 0.372 nan 8.370 nan 0.000 0.499 103 I N 0.740 121.239 120.570 -0.119 0.000 2.918 103 I HA 0.669 4.839 4.170 -0.000 0.000 0.301 103 I C -1.894 174.237 176.117 0.023 0.000 1.312 103 I CA -0.575 60.731 61.300 0.009 0.000 1.007 103 I CB 1.760 39.818 38.000 0.096 0.000 1.281 103 I HN 0.244 nan 8.210 nan 0.000 0.440 104 A N 6.369 129.308 122.820 0.199 0.000 2.605 104 A HA 0.762 5.082 4.320 -0.000 0.000 0.294 104 A C -2.235 175.584 177.584 0.391 0.000 1.062 104 A CA -0.513 51.726 52.037 0.337 0.000 0.682 104 A CB 1.491 20.583 19.000 0.154 0.000 1.278 104 A HN 0.602 nan 8.150 nan 0.000 0.410 105 L N 1.028 122.545 121.223 0.491 0.000 2.334 105 L HA 0.782 5.122 4.340 -0.000 0.000 0.273 105 L C -0.403 176.772 176.870 0.507 0.000 1.013 105 L CA -0.440 54.687 54.840 0.477 0.000 0.816 105 L CB 1.959 44.264 42.059 0.410 0.000 1.278 105 L HN 0.780 nan 8.230 nan 0.000 0.431 106 M N 2.758 122.621 119.600 0.438 0.000 2.263 106 M HA 0.420 4.900 4.480 -0.000 0.000 0.295 106 M C -0.901 175.420 176.300 0.036 0.000 1.028 106 M CA -0.509 54.919 55.300 0.214 0.000 0.921 106 M CB 2.381 35.054 32.600 0.122 0.000 1.601 106 M HN 0.347 nan 8.290 nan 0.000 0.440 107 K N 3.734 124.004 120.400 -0.217 0.000 2.211 107 K HA 0.588 4.908 4.320 -0.000 0.000 0.275 107 K C -0.973 175.413 176.600 -0.358 0.000 1.024 107 K CA -0.466 55.403 56.287 -0.696 0.000 0.887 107 K CB 1.007 33.011 32.500 -0.826 0.000 1.084 107 K HN 0.742 nan 8.250 nan 0.000 0.463 108 L N 4.035 125.062 121.223 -0.327 0.000 2.452 108 L HA 0.085 4.425 4.340 -0.000 0.000 0.267 108 L C 1.627 178.409 176.870 -0.146 0.000 1.188 108 L CA 0.021 54.763 54.840 -0.163 0.000 0.821 108 L CB 0.551 42.553 42.059 -0.096 0.000 1.102 108 L HN 0.775 nan 8.230 nan 0.000 0.470 109 K N 0.942 121.290 120.400 -0.087 0.000 2.097 109 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 109 K C 0.117 176.681 176.600 -0.061 0.000 1.050 109 K CA 1.364 57.610 56.287 -0.069 0.000 0.938 109 K CB 0.316 32.790 32.500 -0.044 0.000 0.718 109 K HN 0.450 nan 8.250 nan 0.000 0.442 110 K N 0.099 120.467 120.400 -0.053 0.000 2.477 110 K HA 0.343 4.663 4.320 -0.000 0.000 0.255 110 K C -2.788 173.785 176.600 -0.045 0.000 0.952 110 K CA -2.422 53.838 56.287 -0.044 0.000 0.826 110 K CB 2.167 34.651 32.500 -0.028 0.000 1.331 110 K HN -0.184 nan 8.250 nan 0.000 0.437 111 P HA 0.044 nan 4.420 nan 0.000 0.275 111 P C -0.910 176.364 177.300 -0.044 0.000 1.228 111 P CA -0.585 62.484 63.100 -0.051 0.000 0.786 111 P CB 0.777 32.431 31.700 -0.078 0.000 0.927 112 V N 1.936 121.844 119.914 -0.011 0.000 2.644 112 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 112 V C -0.166 175.880 176.094 -0.079 0.000 1.053 112 V CA -0.720 61.594 62.300 0.023 0.000 0.987 112 V CB 0.864 32.769 31.823 0.137 0.000 1.006 112 V HN 0.718 nan 8.190 nan 0.000 0.472 113 A N 6.066 128.864 122.820 -0.037 0.000 2.331 113 A HA 0.684 5.004 4.320 -0.000 0.000 0.283 113 A C -0.479 177.156 177.584 0.084 0.000 1.142 113 A CA -0.403 51.576 52.037 -0.097 0.000 0.812 113 A CB 0.033 19.015 19.000 -0.029 0.000 1.074 113 A HN 0.703 nan 8.150 nan 0.000 0.497 114 F N 1.547 121.523 119.950 0.043 0.000 2.410 114 F HA 0.507 5.034 4.527 -0.000 0.000 0.334 114 F C 1.299 177.132 175.800 0.055 0.000 1.134 114 F CA -0.164 57.873 58.000 0.061 0.000 1.227 114 F CB 0.941 39.981 39.000 0.067 0.000 1.194 114 F HN 0.746 nan 8.300 nan 0.000 0.571 115 S N -0.390 115.460 115.700 0.251 0.000 2.973 115 S HA 0.376 4.846 4.470 -0.000 0.000 0.317 115 S C 0.024 174.574 174.600 -0.084 0.000 1.196 115 S CA -0.710 57.531 58.200 0.067 0.000 0.894 115 S CB 1.241 64.478 63.200 0.061 0.000 1.292 115 S HN 0.340 nan 8.310 nan 0.000 0.614 116 D N -0.151 120.024 120.400 -0.376 0.000 2.348 116 D HA 0.141 4.781 4.640 -0.000 0.000 0.216 116 D C 0.531 176.457 176.300 -0.624 0.000 0.970 116 D CA 1.090 54.752 54.000 -0.562 0.000 0.889 116 D CB -0.227 40.089 40.800 -0.807 0.000 0.912 116 D HN 0.550 nan 8.370 nan 0.000 0.524 117 Y N -0.548 119.740 120.300 -0.020 0.000 2.442 117 Y HA 0.365 4.915 4.550 -0.000 0.000 0.250 117 Y C 0.739 176.625 175.900 -0.022 0.000 1.113 117 Y CA -0.323 57.748 58.100 -0.049 0.000 1.273 117 Y CB 0.770 39.212 38.460 -0.029 0.000 1.138 117 Y HN -0.187 nan 8.280 nan 0.000 0.522 118 I N 0.378 121.027 120.570 0.132 0.000 2.447 118 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 118 I C -1.255 174.905 176.117 0.072 0.000 1.023 118 I CA -0.576 60.806 61.300 0.138 0.000 1.083 118 I CB 1.793 39.929 38.000 0.227 0.000 1.245 118 I HN 0.041 nan 8.210 nan 0.000 0.434 119 H N 6.921 125.895 119.070 -0.159 0.000 3.123 119 H HA 0.375 4.931 4.556 -0.000 0.000 0.346 119 H C -2.928 172.301 175.328 -0.165 0.000 1.138 119 H CA -0.930 54.893 56.048 -0.375 0.000 1.273 119 H CB 2.876 32.539 29.762 -0.166 0.000 1.926 119 H HN 0.219 nan 8.280 nan 0.000 0.524 120 P HA 0.117 nan 4.420 nan 0.000 0.274 120 P C -0.616 176.667 177.300 -0.028 0.000 1.237 120 P CA -0.358 62.637 63.100 -0.175 0.000 0.793 120 P CB 1.280 32.835 31.700 -0.242 0.000 0.977 121 V N 1.854 121.656 119.914 -0.187 0.000 3.134 121 V HA 0.292 4.412 4.120 -0.000 0.000 0.313 121 V C -0.276 175.602 176.094 -0.361 0.000 1.069 121 V CA -0.490 61.434 62.300 -0.628 0.000 1.048 121 V CB 1.306 32.445 31.823 -1.140 0.000 1.119 121 V HN 0.666 nan 8.190 nan 0.000 0.461 122 C N 4.387 123.429 119.300 -0.429 0.000 2.405 122 C HA 0.513 4.973 4.460 -0.000 0.000 0.365 122 C C 0.140 175.048 174.990 -0.136 0.000 1.233 122 C CA -0.913 57.904 59.018 -0.335 0.000 2.230 122 C CB 0.153 27.473 27.740 -0.701 0.000 2.443 122 C HN 0.707 nan 8.230 nan 0.000 0.556 123 L N 4.616 125.859 121.223 0.033 0.000 2.312 123 L HA 0.374 4.713 4.340 -0.000 0.000 0.281 123 L C -1.783 175.278 176.870 0.319 0.000 1.070 123 L CA -1.262 53.672 54.840 0.157 0.000 0.805 123 L CB 1.194 43.322 42.059 0.115 0.000 1.174 123 L HN 0.453 nan 8.230 nan 0.000 0.434 124 P HA 0.101 nan 4.420 nan 0.000 0.272 124 P C -1.443 175.953 177.300 0.160 0.000 1.230 124 P CA -0.372 62.855 63.100 0.212 0.000 0.788 124 P CB 0.749 32.483 31.700 0.057 0.000 0.949 125 D N 0.498 120.855 120.400 -0.072 0.000 2.494 125 D HA 0.210 4.850 4.640 -0.000 0.000 0.259 125 D C 1.112 177.126 176.300 -0.477 0.000 1.109 125 D CA -0.877 53.093 54.000 -0.050 0.000 1.040 125 D CB 1.313 42.106 40.800 -0.011 0.000 1.175 125 D HN 0.262 nan 8.370 nan 0.000 0.584 126 R N 0.007 120.286 120.500 -0.368 0.000 2.080 126 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 126 R C 1.750 177.786 176.300 -0.441 0.000 1.137 126 R CA 1.927 57.695 56.100 -0.553 0.000 0.943 126 R CB -0.175 30.080 30.300 -0.076 0.000 0.846 126 R HN 0.453 nan 8.270 nan 0.000 0.431 127 E N 0.013 120.055 120.200 -0.263 0.000 2.048 127 E HA -0.120 4.230 4.350 -0.000 0.000 0.202 127 E C 0.171 176.600 176.600 -0.284 0.000 1.021 127 E CA 1.784 58.054 56.400 -0.216 0.000 0.825 127 E CB -0.255 29.356 29.700 -0.148 0.000 0.756 127 E HN 0.280 nan 8.360 nan 0.000 0.454 128 T N 1.693 116.024 114.554 -0.371 0.000 2.792 128 T HA 0.077 4.427 4.350 -0.000 0.000 0.286 128 T C 0.469 174.914 174.700 -0.425 0.000 0.970 128 T CA 0.199 62.013 62.100 -0.477 0.000 1.187 128 T CB 0.481 68.840 68.868 -0.849 0.000 0.915 128 T HN 0.145 nan 8.240 nan 0.000 0.529 129 L N 2.310 123.484 121.223 -0.081 0.000 2.156 129 L HA -0.150 4.190 4.340 -0.000 0.000 0.480 129 L C 0.907 177.703 176.870 -0.123 0.000 0.709 129 L CA 1.047 55.890 54.840 0.005 0.000 3.262 129 L CB -1.268 40.752 42.059 -0.064 0.000 0.626 129 L HN 0.639 nan 8.230 nan 0.000 0.780 130 L N 2.107 123.185 121.223 -0.241 0.000 2.388 130 L HA 0.099 4.439 4.340 -0.000 0.000 0.252 130 L C 0.362 177.015 176.870 -0.361 0.000 1.357 130 L CA 0.448 55.084 54.840 -0.340 0.000 1.214 130 L CB -0.282 41.555 42.059 -0.370 0.000 1.392 130 L HN 0.258 nan 8.230 nan 0.000 0.432 131 Q N 1.365 120.869 119.800 -0.494 0.000 2.356 131 Q HA 0.459 4.799 4.340 -0.000 0.000 0.270 131 Q C -0.329 175.376 176.000 -0.493 0.000 1.058 131 Q CA -0.614 54.822 55.803 -0.612 0.000 0.802 131 Q CB 2.520 30.669 28.738 -0.982 0.000 1.303 131 Q HN 0.488 nan 8.270 nan 0.000 0.444 132 A N 0.681 123.320 122.820 -0.301 0.000 2.565 132 A HA 0.361 4.681 4.320 -0.000 0.000 0.237 132 A C 1.224 178.760 177.584 -0.080 0.000 1.053 132 A CA 1.458 53.394 52.037 -0.168 0.000 0.755 132 A CB -0.439 18.485 19.000 -0.128 0.000 0.980 132 A HN 1.080 nan 8.150 nan 0.000 0.506 133 G N 0.576 109.379 108.800 0.005 0.000 2.284 133 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.247 133 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.247 133 G C 0.164 175.199 174.900 0.224 0.000 1.012 133 G CA 0.492 45.657 45.100 0.108 0.000 0.618 133 G HN 0.837 nan 8.290 nan 0.000 0.521 134 Y N 2.071 122.344 120.300 -0.045 0.000 2.411 134 Y HA 0.519 5.069 4.550 -0.000 0.000 0.333 134 Y C 1.248 177.136 175.900 -0.021 0.000 1.186 134 Y CA -0.572 57.502 58.100 -0.043 0.000 1.381 134 Y CB 0.609 39.026 38.460 -0.070 0.000 1.273 134 Y HN 0.133 nan 8.280 nan 0.000 0.546 135 K N 1.630 122.088 120.400 0.097 0.000 2.110 135 K HA 0.675 4.995 4.320 -0.000 0.000 0.263 135 K C 0.246 176.858 176.600 0.020 0.000 0.975 135 K CA -0.621 55.700 56.287 0.057 0.000 0.895 135 K CB 1.591 34.100 32.500 0.016 0.000 1.060 135 K HN 0.860 nan 8.250 nan 0.000 0.448 136 G N 0.878 109.636 108.800 -0.070 0.000 2.816 136 G HA2 0.550 4.510 3.960 -0.000 0.000 0.288 136 G HA3 0.550 4.510 3.960 -0.000 0.000 0.288 136 G C -1.394 173.123 174.900 -0.637 0.000 1.334 136 G CA -0.611 44.214 45.100 -0.458 0.000 0.978 136 G HN 0.505 nan 8.290 nan 0.000 0.493 137 R N -0.743 119.350 120.500 -0.679 0.000 2.686 137 R HA 0.655 4.995 4.340 -0.000 0.000 0.286 137 R C -1.686 174.373 176.300 -0.400 0.000 0.969 137 R CA -0.460 55.420 56.100 -0.367 0.000 0.898 137 R CB 2.267 32.537 30.300 -0.050 0.000 1.183 137 R HN 0.345 nan 8.270 nan 0.000 0.456 138 V N 2.887 122.682 119.914 -0.198 0.000 2.604 138 V HA 0.524 4.644 4.120 -0.000 0.000 0.305 138 V C -0.352 175.736 176.094 -0.010 0.000 1.043 138 V CA -0.633 61.657 62.300 -0.017 0.000 0.888 138 V CB 1.991 33.898 31.823 0.140 0.000 0.995 138 V HN 1.014 nan 8.190 nan 0.000 0.429 139 T N 0.422 114.973 114.554 -0.005 0.000 2.906 139 T HA 0.981 5.331 4.350 -0.000 0.000 0.295 139 T C -0.170 174.451 174.700 -0.133 0.000 1.075 139 T CA -0.379 61.658 62.100 -0.105 0.000 1.005 139 T CB 2.196 70.969 68.868 -0.159 0.000 1.136 139 T HN 1.540 nan 8.240 nan 0.000 0.498 140 G N -0.406 108.218 108.800 -0.294 0.000 2.328 140 G HA2 0.351 4.311 3.960 -0.000 0.000 0.299 140 G HA3 0.351 4.311 3.960 -0.000 0.000 0.299 140 G C -1.162 173.519 174.900 -0.365 0.000 1.435 140 G CA -0.882 44.034 45.100 -0.308 0.000 0.865 140 G HN 0.681 nan 8.290 nan 0.000 0.601 141 W N 1.163 122.489 121.300 0.043 0.000 3.223 141 W HA 0.380 5.040 4.660 -0.000 0.000 0.389 141 W C 1.153 177.698 176.519 0.044 0.000 1.118 141 W CA -0.105 57.258 57.345 0.030 0.000 1.902 141 W CB 0.657 30.134 29.460 0.029 0.000 1.094 141 W HN 0.817 nan 8.180 nan 0.000 0.666 142 G N 1.446 110.372 108.800 0.210 0.000 2.653 142 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.265 142 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.265 142 G C 0.191 175.167 174.900 0.128 0.000 1.237 142 G CA -0.456 44.741 45.100 0.163 0.000 0.946 142 G HN -0.081 nan 8.290 nan 0.000 0.522 143 N N -0.807 117.961 118.700 0.113 0.000 2.353 143 N HA 0.006 4.746 4.740 -0.000 0.000 0.248 143 N C 1.401 176.962 175.510 0.085 0.000 1.240 143 N CA -0.069 53.039 53.050 0.097 0.000 0.862 143 N CB 0.955 39.498 38.487 0.093 0.000 1.086 143 N HN 0.352 nan 8.380 nan 0.000 0.453 144 L N 0.665 121.936 121.223 0.080 0.000 2.446 144 L HA 0.082 4.422 4.340 -0.000 0.000 0.219 144 L C 0.559 177.473 176.870 0.074 0.000 1.116 144 L CA 0.806 55.689 54.840 0.071 0.000 0.844 144 L CB -0.256 41.842 42.059 0.064 0.000 0.970 144 L HN 0.527 nan 8.230 nan 0.000 0.457 145 K N -0.315 120.135 120.400 0.084 0.000 2.533 145 K HA 0.353 4.673 4.320 -0.000 0.000 0.272 145 K C -1.048 175.611 176.600 0.098 0.000 0.985 145 K CA -0.830 55.513 56.287 0.092 0.000 0.876 145 K CB 1.883 34.452 32.500 0.115 0.000 1.452 145 K HN -0.184 nan 8.250 nan 0.000 0.439 146 E N 1.470 121.722 120.200 0.087 0.000 2.392 146 E HA 0.035 4.385 4.350 -0.000 0.000 0.264 146 E C -0.727 175.959 176.600 0.143 0.000 1.024 146 E CA -0.136 56.314 56.400 0.083 0.000 0.903 146 E CB 0.683 30.397 29.700 0.023 0.000 0.963 146 E HN 0.428 nan 8.360 nan 0.000 0.432 147 T N 4.738 119.372 114.554 0.134 0.000 2.902 147 T HA 0.004 4.354 4.350 -0.000 0.000 0.301 147 T C -0.227 174.633 174.700 0.267 0.000 1.012 147 T CA 0.136 62.336 62.100 0.167 0.000 1.151 147 T CB 0.409 69.351 68.868 0.123 0.000 0.946 147 T HN 0.762 nan 8.240 nan 0.000 0.542 148 W N 2.020 123.335 121.300 0.024 0.000 3.014 148 W HA 0.067 4.727 4.660 -0.000 0.000 0.155 148 W C -0.105 176.425 176.519 0.018 0.000 0.823 148 W CA 0.138 57.495 57.345 0.021 0.000 1.258 148 W CB -0.214 29.259 29.460 0.021 0.000 0.588 148 W HN 0.527 nan 8.180 nan 0.000 0.835 149 K N 1.331 121.747 120.400 0.027 0.000 2.504 149 K HA 0.431 4.751 4.320 -0.000 0.000 0.278 149 K C 0.604 177.231 176.600 0.046 0.000 1.025 149 K CA 0.999 57.306 56.287 0.034 0.000 1.093 149 K CB 0.236 32.754 32.500 0.031 0.000 0.873 149 K HN 0.590 nan 8.250 nan 0.000 0.483 150 G N 1.242 110.073 108.800 0.052 0.000 3.159 150 G HA2 0.060 4.020 3.960 -0.000 0.000 0.232 150 G HA3 0.060 4.020 3.960 -0.000 0.000 0.232 150 G C -0.207 174.736 174.900 0.071 0.000 1.116 150 G CA -0.281 44.858 45.100 0.065 0.000 0.767 150 G HN 0.649 nan 8.290 nan 0.000 0.547 151 Q N 1.242 121.082 119.800 0.067 0.000 2.316 151 Q HA 0.396 4.736 4.340 -0.000 0.000 0.264 151 Q C -2.551 173.496 176.000 0.078 0.000 0.987 151 Q CA -2.008 53.844 55.803 0.081 0.000 0.852 151 Q CB 2.551 31.334 28.738 0.075 0.000 1.287 151 Q HN 0.140 nan 8.270 nan 0.000 0.448 152 P HA 0.187 nan 4.420 nan 0.000 0.278 152 P C 0.069 177.427 177.300 0.096 0.000 1.258 152 P CA -0.311 62.841 63.100 0.087 0.000 0.811 152 P CB 0.978 32.737 31.700 0.098 0.000 1.063 153 S N -0.608 115.127 115.700 0.058 0.000 2.486 153 S HA 0.194 4.664 4.470 -0.000 0.000 0.220 153 S C 0.994 175.611 174.600 0.029 0.000 1.011 153 S CA 0.172 58.395 58.200 0.037 0.000 0.921 153 S CB -0.558 62.649 63.200 0.012 0.000 0.785 153 S HN 0.518 nan 8.310 nan 0.000 0.517 154 V N -1.441 118.478 119.914 0.007 0.000 3.130 154 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 154 V C -0.461 175.583 176.094 -0.085 0.000 1.158 154 V CA -1.649 60.576 62.300 -0.125 0.000 1.029 154 V CB 1.329 32.873 31.823 -0.465 0.000 1.057 154 V HN 0.195 nan 8.190 nan 0.000 0.436 155 L N 3.137 124.231 121.223 -0.215 0.000 2.640 155 L HA 0.224 4.564 4.340 -0.000 0.000 0.280 155 L C 0.357 177.018 176.870 -0.348 0.000 1.229 155 L CA 1.210 55.703 54.840 -0.579 0.000 0.919 155 L CB -0.122 41.615 42.059 -0.537 0.000 1.168 155 L HN 0.847 nan 8.230 nan 0.000 0.496 156 Q N 3.999 123.598 119.800 -0.334 0.000 2.193 156 Q HA 0.620 4.960 4.340 -0.000 0.000 0.246 156 Q C -0.898 175.007 176.000 -0.159 0.000 0.959 156 Q CA -0.552 55.150 55.803 -0.169 0.000 0.904 156 Q CB 2.298 30.982 28.738 -0.090 0.000 1.238 156 Q HN 0.581 nan 8.270 nan 0.000 0.469 157 V N 0.313 120.173 119.914 -0.090 0.000 2.971 157 V HA 0.764 4.884 4.120 -0.000 0.000 0.309 157 V C -1.658 174.420 176.094 -0.026 0.000 1.130 157 V CA -0.655 61.602 62.300 -0.072 0.000 0.964 157 V CB 2.418 34.189 31.823 -0.085 0.000 1.029 157 V HN 0.524 nan 8.190 nan 0.000 0.427 158 V N 5.572 125.477 119.914 -0.015 0.000 2.891 158 V HA 0.578 4.698 4.120 -0.000 0.000 0.304 158 V C -0.840 175.250 176.094 -0.006 0.000 1.171 158 V CA -0.624 61.687 62.300 0.018 0.000 0.943 158 V CB 2.578 34.431 31.823 0.049 0.000 1.037 158 V HN 1.073 nan 8.190 nan 0.000 0.427 159 N N 5.900 124.610 118.700 0.017 0.000 2.399 159 N HA 0.817 5.557 4.740 -0.000 0.000 0.295 159 N C -1.383 174.118 175.510 -0.014 0.000 1.048 159 N CA -0.619 52.419 53.050 -0.020 0.000 0.886 159 N CB 1.740 40.242 38.487 0.026 0.000 1.185 159 N HN 0.479 nan 8.380 nan 0.000 0.487 160 L N 1.936 123.113 121.223 -0.076 0.000 2.434 160 L HA 0.614 4.954 4.340 -0.000 0.000 0.260 160 L C -2.535 174.289 176.870 -0.076 0.000 0.983 160 L CA -2.108 52.644 54.840 -0.146 0.000 0.820 160 L CB 2.614 44.658 42.059 -0.024 0.000 1.361 160 L HN 0.322 nan 8.230 nan 0.000 0.410 161 P HA 0.297 nan 4.420 nan 0.000 0.281 161 P C -0.578 176.712 177.300 -0.017 0.000 1.249 161 P CA -0.301 62.769 63.100 -0.049 0.000 0.810 161 P CB 1.227 32.892 31.700 -0.059 0.000 1.008 162 I N 1.510 122.082 120.570 0.003 0.000 2.575 162 I HA 0.101 4.271 4.170 -0.000 0.000 0.285 162 I C 0.402 176.445 176.117 -0.122 0.000 1.085 162 I CA -0.304 60.943 61.300 -0.088 0.000 1.403 162 I CB 0.835 38.734 38.000 -0.167 0.000 1.409 162 I HN 0.015 nan 8.210 nan 0.000 0.557 163 V N 5.804 125.609 119.914 -0.181 0.000 2.547 163 V HA 0.180 4.300 4.120 -0.000 0.000 0.299 163 V C -0.193 175.771 176.094 -0.218 0.000 1.040 163 V CA -0.848 61.303 62.300 -0.247 0.000 0.913 163 V CB 1.785 33.308 31.823 -0.500 0.000 0.992 163 V HN 0.665 nan 8.190 nan 0.000 0.449 164 E N 2.373 122.466 120.200 -0.178 0.000 2.452 164 E HA 0.069 4.419 4.350 -0.000 0.000 0.261 164 E C 1.103 177.634 176.600 -0.115 0.000 0.987 164 E CA 0.077 56.401 56.400 -0.126 0.000 0.926 164 E CB 0.417 30.062 29.700 -0.092 0.000 0.934 164 E HN 0.512 nan 8.360 nan 0.000 0.452 165 R N 4.107 124.571 120.500 -0.060 0.000 2.112 165 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 165 R C -0.798 175.503 176.300 0.001 0.000 1.137 165 R CA 1.911 58.007 56.100 -0.008 0.000 0.944 165 R CB -0.926 29.390 30.300 0.027 0.000 0.857 165 R HN 0.475 nan 8.270 nan 0.000 0.435 166 P HA -0.082 nan 4.420 nan 0.000 0.220 166 P C 1.213 178.515 177.300 0.002 0.000 1.148 166 P CA 0.862 63.966 63.100 0.007 0.000 0.803 166 P CB 0.065 31.766 31.700 0.001 0.000 0.782 167 V N -0.596 119.289 119.914 -0.047 0.000 2.323 167 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 167 V C 2.605 178.654 176.094 -0.075 0.000 1.041 167 V CA 1.770 64.028 62.300 -0.070 0.000 1.025 167 V CB -1.388 30.339 31.823 -0.160 0.000 0.656 167 V HN 0.174 nan 8.190 nan 0.000 0.451 168 c N -0.181 118.334 118.600 -0.142 0.000 2.393 168 c HA -0.219 4.351 4.570 -0.000 0.000 0.276 168 c C 2.779 177.013 174.090 0.240 0.000 1.215 168 c CA 1.498 57.823 56.329 -0.007 0.000 1.743 168 c CB -0.967 41.548 42.510 0.009 0.000 2.044 168 c HN 0.544 nan 8.230 nan 0.000 0.464 169 K N 0.547 121.048 120.400 0.169 0.000 2.063 169 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 169 K C 1.323 178.005 176.600 0.135 0.000 1.048 169 K CA 1.952 58.331 56.287 0.153 0.000 0.928 169 K CB -0.300 32.261 32.500 0.100 0.000 0.713 169 K HN 0.433 nan 8.250 nan 0.000 0.442 170 D N -0.283 120.185 120.400 0.114 0.000 2.348 170 D HA -0.074 4.566 4.640 -0.000 0.000 0.216 170 D C 1.679 178.066 176.300 0.145 0.000 0.970 170 D CA 0.899 54.963 54.000 0.108 0.000 0.889 170 D CB 0.118 40.969 40.800 0.084 0.000 0.912 170 D HN 0.279 nan 8.370 nan 0.000 0.524 171 S N -1.619 114.208 115.700 0.212 0.000 2.527 171 S HA 0.039 4.509 4.470 -0.000 0.000 0.222 171 S C 1.020 175.750 174.600 0.218 0.000 0.985 171 S CA 0.042 58.391 58.200 0.248 0.000 0.921 171 S CB 0.362 63.808 63.200 0.410 0.000 0.772 171 S HN 0.103 nan 8.310 nan 0.000 0.529 172 T N -0.140 114.539 114.554 0.208 0.000 2.841 172 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 172 T C -0.097 174.665 174.700 0.103 0.000 1.166 172 T CA -0.851 61.354 62.100 0.174 0.000 1.007 172 T CB 1.644 70.669 68.868 0.262 0.000 1.253 172 T HN 0.090 nan 8.240 nan 0.000 0.511 173 R N 0.613 121.149 120.500 0.060 0.000 2.312 173 R HA 0.318 4.658 4.340 -0.000 0.000 0.205 173 R C 0.127 176.404 176.300 -0.038 0.000 0.904 173 R CA -0.065 56.042 56.100 0.012 0.000 1.052 173 R CB 0.034 30.333 30.300 -0.002 0.000 1.014 173 R HN 0.468 nan 8.270 nan 0.000 0.503 174 I N 1.489 122.019 120.570 -0.067 0.000 2.634 174 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 174 I C 0.878 176.909 176.117 -0.143 0.000 1.124 174 I CA -0.052 61.121 61.300 -0.212 0.000 1.417 174 I CB 0.518 38.184 38.000 -0.557 0.000 1.396 174 I HN -0.092 nan 8.210 nan 0.000 0.571 175 R N 6.602 127.005 120.500 -0.162 0.000 2.370 175 R HA 0.317 4.657 4.340 -0.000 0.000 0.309 175 R C -0.711 175.542 176.300 -0.079 0.000 1.059 175 R CA -0.211 55.831 56.100 -0.096 0.000 0.981 175 R CB 0.232 30.470 30.300 -0.103 0.000 0.972 175 R HN 0.586 nan 8.270 nan 0.000 0.437 176 I N 3.708 124.275 120.570 -0.004 0.000 2.499 176 I HA 0.183 4.353 4.170 -0.000 0.000 0.296 176 I C 0.770 176.924 176.117 0.061 0.000 0.992 176 I CA -0.238 61.098 61.300 0.060 0.000 1.297 176 I CB 1.883 39.956 38.000 0.122 0.000 1.410 176 I HN 0.768 nan 8.210 nan 0.000 0.507 177 T N -0.440 114.169 114.554 0.092 0.000 2.858 177 T HA 0.287 4.637 4.350 -0.000 0.000 0.285 177 T C 0.177 174.939 174.700 0.103 0.000 1.052 177 T CA -0.778 61.363 62.100 0.067 0.000 1.009 177 T CB 1.776 70.664 68.868 0.034 0.000 1.241 177 T HN 0.493 nan 8.240 nan 0.000 0.542 178 D N 0.589 121.027 120.400 0.063 0.000 2.349 178 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 178 D C 0.691 177.029 176.300 0.064 0.000 1.029 178 D CA 0.152 54.188 54.000 0.061 0.000 0.879 178 D CB -0.004 40.788 40.800 -0.014 0.000 0.906 178 D HN 0.452 nan 8.370 nan 0.000 0.528 179 N N 0.371 119.123 118.700 0.088 0.000 2.322 179 N HA 0.092 4.832 4.740 -0.000 0.000 0.194 179 N C 0.382 176.037 175.510 0.242 0.000 1.126 179 N CA 0.269 53.390 53.050 0.118 0.000 0.845 179 N CB 0.692 39.205 38.487 0.045 0.000 0.976 179 N HN 0.285 nan 8.380 nan 0.000 0.475 180 M N 0.205 119.973 119.600 0.280 0.000 2.619 180 M HA 0.492 4.972 4.480 -0.000 0.000 0.297 180 M C -1.182 175.333 176.300 0.358 0.000 1.229 180 M CA -1.049 54.423 55.300 0.287 0.000 0.860 180 M CB 2.454 35.264 32.600 0.349 0.000 1.741 180 M HN -0.092 nan 8.290 nan 0.000 0.462 181 F N -0.103 119.950 119.950 0.172 0.000 2.613 181 F HA 0.845 5.372 4.527 -0.000 0.000 0.310 181 F C -0.905 174.751 175.800 -0.241 0.000 1.085 181 F CA -1.455 56.530 58.000 -0.025 0.000 0.945 181 F CB 0.764 39.669 39.000 -0.159 0.000 1.298 181 F HN 0.831 nan 8.300 nan 0.000 0.455 182 c N 1.952 120.401 118.600 -0.250 0.000 2.454 182 c HA 1.017 5.587 4.570 -0.000 0.000 0.336 182 c C -0.371 173.565 174.090 -0.257 0.000 1.189 182 c CA -0.022 55.923 56.329 -0.639 0.000 1.877 182 c CB 0.633 42.311 42.510 -1.386 0.000 2.348 182 c HN 1.493 nan 8.230 nan 0.000 0.508 183 A N 1.914 124.649 122.820 -0.143 0.000 2.455 183 A HA 0.721 5.041 4.320 -0.000 0.000 0.300 183 A C -1.465 176.188 177.584 0.115 0.000 1.040 183 A CA -0.423 51.593 52.037 -0.036 0.000 0.697 183 A CB 0.623 19.573 19.000 -0.084 0.000 1.265 183 A HN 0.881 nan 8.150 nan 0.000 0.407 184 Y N 1.050 121.446 120.300 0.159 0.000 2.346 184 Y HA 0.295 4.845 4.550 -0.000 0.000 0.330 184 Y C 1.394 177.389 175.900 0.158 0.000 1.178 184 Y CA 0.143 58.326 58.100 0.138 0.000 1.331 184 Y CB 1.176 39.677 38.460 0.068 0.000 1.253 184 Y HN 0.774 nan 8.280 nan 0.000 0.529 185 K N 1.505 122.127 120.400 0.370 0.000 2.525 185 K HA 0.023 4.343 4.320 -0.000 0.000 0.192 185 K C -0.260 176.440 176.600 0.167 0.000 1.029 185 K CA 0.395 56.855 56.287 0.289 0.000 1.029 185 K CB -0.174 32.464 32.500 0.230 0.000 0.814 185 K HN 0.586 nan 8.250 nan 0.000 0.503 186 K N -0.399 119.901 120.400 -0.165 0.000 0.828 186 K HA -0.250 4.070 4.320 -0.000 0.000 0.748 186 K C -0.708 175.854 176.600 -0.064 0.000 2.472 186 K CA 1.055 57.170 56.287 -0.286 0.000 1.651 186 K CB -0.198 31.777 32.500 -0.875 0.000 2.739 186 K HN 0.129 nan 8.250 nan 0.000 0.233 187 R N -0.348 120.151 120.500 -0.001 0.000 2.892 187 R HA 0.799 5.139 4.340 -0.000 0.000 0.265 187 R C -0.399 176.021 176.300 0.201 0.000 1.025 187 R CA -0.615 55.547 56.100 0.105 0.000 0.982 187 R CB 2.296 32.625 30.300 0.049 0.000 1.185 187 R HN 0.831 nan 8.270 nan 0.000 0.484 188 G N 1.214 110.118 108.800 0.173 0.000 2.282 188 G HA2 0.298 4.258 3.960 -0.000 0.000 0.274 188 G HA3 0.298 4.258 3.960 -0.000 0.000 0.274 188 G C -2.057 172.919 174.900 0.125 0.000 1.718 188 G CA -0.620 44.579 45.100 0.164 0.000 0.927 188 G HN 0.525 nan 8.290 nan 0.000 0.733 189 D N -0.645 119.820 120.400 0.107 0.000 2.798 189 D HA 0.697 5.337 4.640 -0.000 0.000 0.265 189 D C 0.157 176.523 176.300 0.110 0.000 1.223 189 D CA 0.610 54.674 54.000 0.107 0.000 0.743 189 D CB 1.623 42.465 40.800 0.068 0.000 1.276 189 D HN 1.088 nan 8.370 nan 0.000 0.421 190 A N 0.007 122.901 122.820 0.124 0.000 2.242 190 A HA 0.840 5.160 4.320 -0.000 0.000 0.304 190 A C -0.074 177.553 177.584 0.071 0.000 1.100 190 A CA -0.118 51.985 52.037 0.109 0.000 0.860 190 A CB 0.999 20.071 19.000 0.120 0.000 1.168 190 A HN 0.719 nan 8.150 nan 0.000 0.503 191 c N -1.588 117.056 118.600 0.074 0.000 3.266 191 c HA 0.561 5.131 4.570 -0.000 0.000 0.369 191 c C -0.934 173.211 174.090 0.091 0.000 1.580 191 c CA -0.529 55.845 56.329 0.074 0.000 1.165 191 c CB 0.384 42.938 42.510 0.074 0.000 1.835 191 c HN 0.995 nan 8.230 nan 0.000 0.433 192 E N 0.395 120.651 120.200 0.093 0.000 2.465 192 E HA 0.409 4.759 4.350 -0.000 0.000 0.260 192 E C 0.926 177.597 176.600 0.118 0.000 0.980 192 E CA 2.092 58.557 56.400 0.108 0.000 0.927 192 E CB 0.250 30.009 29.700 0.098 0.000 0.934 192 E HN 1.382 nan 8.360 nan 0.000 0.459 193 G N 3.382 112.263 108.800 0.135 0.000 2.194 193 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.236 193 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.236 193 G C 0.649 175.648 174.900 0.164 0.000 0.987 193 G CA 0.175 45.364 45.100 0.148 0.000 0.635 193 G HN 0.576 nan 8.290 nan 0.000 0.520 194 D N 0.826 121.312 120.400 0.144 0.000 2.333 194 D HA 0.186 4.826 4.640 -0.000 0.000 0.208 194 D C 1.443 177.823 176.300 0.134 0.000 0.984 194 D CA 0.662 54.742 54.000 0.134 0.000 0.873 194 D CB 0.128 40.993 40.800 0.109 0.000 0.935 194 D HN 0.344 nan 8.370 nan 0.000 0.521 195 S N -0.707 115.076 115.700 0.138 0.000 2.558 195 S HA 0.280 4.750 4.470 -0.000 0.000 0.287 195 S C 1.553 176.195 174.600 0.070 0.000 1.321 195 S CA 0.939 59.209 58.200 0.116 0.000 1.048 195 S CB 0.909 64.200 63.200 0.153 0.000 0.844 195 S HN 0.483 nan 8.310 nan 0.000 0.512 196 G N 2.058 110.890 108.800 0.054 0.000 2.268 196 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.240 196 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.240 196 G C 0.434 175.416 174.900 0.137 0.000 1.010 196 G CA -0.004 45.137 45.100 0.069 0.000 0.618 196 G HN 1.152 nan 8.290 nan 0.000 0.516 197 G N 1.229 110.123 108.800 0.156 0.000 2.544 197 G HA2 0.550 4.510 3.960 -0.000 0.000 0.242 197 G HA3 0.550 4.510 3.960 -0.000 0.000 0.242 197 G C -2.024 173.008 174.900 0.221 0.000 1.247 197 G CA -0.099 45.107 45.100 0.177 0.000 0.840 197 G HN 0.367 nan 8.290 nan 0.000 0.578 198 P HA 0.307 nan 4.420 nan 0.000 0.286 198 P C -1.258 176.212 177.300 0.283 0.000 1.261 198 P CA -0.694 62.557 63.100 0.251 0.000 0.821 198 P CB 1.397 33.218 31.700 0.202 0.000 1.013 199 F N 3.960 124.016 119.950 0.177 0.000 2.332 199 F HA 0.374 4.901 4.527 0.000 0.000 0.368 199 F C -0.370 175.512 175.800 0.136 0.000 1.110 199 F CA -0.606 57.464 58.000 0.116 0.000 1.087 199 F CB 0.460 39.469 39.000 0.016 0.000 1.235 199 F HN 0.120 nan 8.300 nan 0.000 0.470 200 V N 3.829 123.751 119.914 0.013 0.000 2.994 200 V HA 0.704 4.824 4.120 -0.000 0.000 0.318 200 V C -0.488 175.703 176.094 0.161 0.000 1.085 200 V CA -0.999 61.403 62.300 0.170 0.000 0.998 200 V CB 2.073 34.046 31.823 0.251 0.000 1.063 200 V HN 0.754 nan 8.190 nan 0.000 0.447 201 M N 1.821 121.560 119.600 0.232 0.000 2.550 201 M HA 0.549 5.029 4.480 -0.000 0.000 0.292 201 M C -0.889 175.389 176.300 -0.036 0.000 1.221 201 M CA -0.548 54.809 55.300 0.095 0.000 0.873 201 M CB 2.729 35.362 32.600 0.055 0.000 1.727 201 M HN 0.764 nan 8.290 nan 0.000 0.459 202 K N 1.023 121.183 120.400 -0.400 0.000 2.235 202 K HA 0.457 4.777 4.320 -0.000 0.000 0.266 202 K C -0.175 176.209 176.600 -0.360 0.000 0.980 202 K CA -0.118 55.724 56.287 -0.742 0.000 0.849 202 K CB 1.937 33.522 32.500 -1.526 0.000 1.098 202 K HN 0.785 nan 8.250 nan 0.000 0.445 203 S N 3.258 118.851 115.700 -0.180 0.000 2.371 203 S HA -0.099 4.371 4.470 -0.000 0.000 0.159 203 S C 0.796 175.316 174.600 -0.132 0.000 1.281 203 S CA 1.102 59.238 58.200 -0.106 0.000 2.161 203 S CB -0.402 62.813 63.200 0.025 0.000 0.406 203 S HN 1.014 nan 8.310 nan 0.000 0.374 204 N N 0.724 119.420 118.700 -0.007 0.000 2.371 204 N HA -0.396 4.344 4.740 -0.000 0.000 0.235 204 N C 0.263 175.774 175.510 0.001 0.000 1.326 204 N CA 1.296 54.356 53.050 0.016 0.000 0.785 204 N CB -1.444 37.078 38.487 0.059 0.000 1.235 204 N HN 0.649 nan 8.380 nan 0.000 0.598 205 N N -1.243 117.433 118.700 -0.041 0.000 2.909 205 N HA -0.179 4.561 4.740 -0.000 0.000 0.242 205 N C -0.886 174.580 175.510 -0.072 0.000 0.975 205 N CA 1.656 54.668 53.050 -0.064 0.000 0.921 205 N CB -0.600 37.875 38.487 -0.021 0.000 1.112 205 N HN 0.656 nan 8.380 nan 0.000 0.581 206 R N -1.142 119.320 120.500 -0.064 0.000 2.787 206 R HA 0.509 4.849 4.340 -0.000 0.000 0.271 206 R C -0.704 175.474 176.300 -0.203 0.000 0.993 206 R CA -0.622 55.426 56.100 -0.086 0.000 0.993 206 R CB 0.709 30.929 30.300 -0.135 0.000 1.155 206 R HN 0.072 nan 8.270 nan 0.000 0.486 207 W N 1.202 122.369 121.300 -0.222 0.000 2.390 207 W HA 0.319 4.979 4.660 -0.000 0.000 0.312 207 W C -0.620 175.537 176.519 -0.604 0.000 1.123 207 W CA -0.104 57.083 57.345 -0.265 0.000 1.202 207 W CB 0.559 29.886 29.460 -0.222 0.000 1.251 207 W HN 0.363 nan 8.180 nan 0.000 0.511 208 Y N 1.470 121.775 120.300 0.009 0.000 2.352 208 Y HA 0.211 4.761 4.550 0.000 0.000 0.339 208 Y C 0.270 176.160 175.900 -0.017 0.000 0.992 208 Y CA -1.289 56.788 58.100 -0.038 0.000 1.100 208 Y CB 1.739 40.179 38.460 -0.034 0.000 1.192 208 Y HN 0.332 nan 8.280 nan 0.000 0.458 209 Q N 3.636 123.487 119.800 0.084 0.000 2.369 209 Q HA 0.174 4.514 4.340 -0.000 0.000 0.247 209 Q C 0.034 176.163 176.000 0.215 0.000 1.083 209 Q CA -0.255 55.614 55.803 0.109 0.000 0.905 209 Q CB 0.510 29.278 28.738 0.050 0.000 1.305 209 Q HN 0.731 nan 8.270 nan 0.000 0.465 210 M N 1.901 121.661 119.600 0.268 0.000 2.501 210 M HA 0.306 4.786 4.480 -0.000 0.000 0.261 210 M C 0.696 177.210 176.300 0.358 0.000 1.129 210 M CA 0.476 55.910 55.300 0.223 0.000 1.126 210 M CB 0.201 32.846 32.600 0.075 0.000 1.359 210 M HN 0.559 nan 8.290 nan 0.000 0.471 211 G N 0.314 109.403 108.800 0.482 0.000 2.695 211 G HA2 0.737 4.697 3.960 -0.000 0.000 0.290 211 G HA3 0.737 4.697 3.960 -0.000 0.000 0.290 211 G C -1.543 173.572 174.900 0.358 0.000 1.410 211 G CA -0.615 44.748 45.100 0.438 0.000 0.844 211 G HN 0.123 nan 8.290 nan 0.000 0.478 212 I N 0.483 121.216 120.570 0.272 0.000 2.498 212 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 212 I C -0.113 176.127 176.117 0.204 0.000 1.032 212 I CA -1.102 60.345 61.300 0.246 0.000 1.073 212 I CB 2.401 40.506 38.000 0.174 0.000 1.251 212 I HN 0.139 nan 8.210 nan 0.000 0.426 213 V N 4.954 124.992 119.914 0.205 0.000 2.458 213 V HA -0.020 4.100 4.120 -0.000 0.000 0.287 213 V C 0.884 176.971 176.094 -0.010 0.000 1.009 213 V CA 0.772 63.053 62.300 -0.031 0.000 1.091 213 V CB 0.831 32.700 31.823 0.078 0.000 0.960 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.431 121.063 115.700 -0.113 0.000 2.877 214 S HA 0.316 4.786 4.470 -0.000 0.000 0.230 214 S C 0.053 174.814 174.600 0.267 0.000 0.999 214 S CA -0.054 58.248 58.200 0.170 0.000 0.866 214 S CB 0.480 63.804 63.200 0.207 0.000 0.819 214 S HN 0.857 nan 8.310 nan 0.000 0.607 215 W N -0.120 121.155 121.300 -0.043 0.000 2.988 215 W HA 0.669 5.329 4.660 -0.000 0.000 0.355 215 W C -0.448 176.078 176.519 0.012 0.000 1.233 215 W CA -0.604 56.720 57.345 -0.035 0.000 1.176 215 W CB 0.381 29.798 29.460 -0.073 0.000 1.477 215 W HN 0.457 nan 8.180 nan 0.000 0.582 216 G N 0.126 109.131 108.800 0.341 0.000 2.606 216 G HA2 0.545 4.505 3.960 -0.000 0.000 0.300 216 G HA3 0.545 4.505 3.960 -0.000 0.000 0.300 216 G C -1.998 173.100 174.900 0.331 0.000 1.360 216 G CA -0.788 44.449 45.100 0.228 0.000 0.783 216 G HN 0.514 nan 8.290 nan 0.000 0.484 220 c N 0.662 119.265 118.600 0.005 0.000 3.208 220 c HA 0.722 5.292 4.570 -0.000 0.000 0.250 220 c C 0.108 174.196 174.090 -0.003 0.000 2.195 220 c CA -0.516 55.822 56.329 0.015 0.000 1.303 220 c CB -1.206 41.325 42.510 0.035 0.000 2.376 220 c HN 0.610 nan 8.230 nan 0.000 0.545 221 R N 0.375 120.838 120.500 -0.061 0.000 3.197 221 R HA 0.140 4.480 4.340 -0.000 0.000 0.261 221 R C -2.029 174.214 176.300 -0.094 0.000 1.015 221 R CA -0.637 55.416 56.100 -0.079 0.000 0.949 221 R CB 0.724 30.980 30.300 -0.074 0.000 1.256 221 R HN 0.240 nan 8.270 nan 0.000 0.514 222 D N 0.798 121.150 120.400 -0.079 0.000 2.425 222 D HA 0.176 4.816 4.640 -0.000 0.000 0.247 222 D C 1.238 177.482 176.300 -0.094 0.000 1.147 222 D CA 1.828 55.782 54.000 -0.077 0.000 0.879 222 D CB 1.102 41.874 40.800 -0.047 0.000 1.179 222 D HN 0.804 nan 8.370 nan 0.000 0.456 223 G N 1.402 110.118 108.800 -0.141 0.000 2.143 223 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.249 223 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.249 223 G C 0.309 175.073 174.900 -0.226 0.000 0.981 223 G CA 0.202 45.222 45.100 -0.133 0.000 0.665 223 G HN 0.391 nan 8.290 nan 0.000 0.528 224 K N -0.886 119.279 120.400 -0.391 0.000 2.340 224 K HA 0.859 5.179 4.320 -0.000 0.000 0.244 224 K C -0.713 175.459 176.600 -0.713 0.000 0.973 224 K CA -1.051 55.043 56.287 -0.321 0.000 0.828 224 K CB 1.257 33.692 32.500 -0.108 0.000 1.226 224 K HN 0.179 nan 8.250 nan 0.000 0.437 225 Y N -1.439 118.857 120.300 -0.006 0.000 2.553 225 Y HA 0.560 5.110 4.550 -0.000 0.000 0.347 225 Y C 0.765 176.526 175.900 -0.230 0.000 1.019 225 Y CA -1.319 56.701 58.100 -0.135 0.000 1.032 225 Y CB 2.072 40.369 38.460 -0.271 0.000 1.284 225 Y HN 0.626 nan 8.280 nan 0.000 0.466 226 G N 0.998 109.741 108.800 -0.095 0.000 2.444 226 G HA2 0.488 4.448 3.960 -0.000 0.000 0.268 226 G HA3 0.488 4.448 3.960 -0.000 0.000 0.268 226 G C -1.514 173.009 174.900 -0.628 0.000 1.203 226 G CA -0.194 44.755 45.100 -0.253 0.000 0.835 226 G HN 0.350 nan 8.290 nan 0.000 0.543 227 F N 0.194 119.621 119.950 -0.872 0.000 2.469 227 F HA 0.568 5.095 4.527 -0.000 0.000 0.332 227 F C -0.474 174.718 175.800 -1.013 0.000 1.103 227 F CA -0.349 57.084 58.000 -0.946 0.000 0.979 227 F CB 2.140 40.149 39.000 -1.651 0.000 1.137 227 F HN 0.322 nan 8.300 nan 0.000 0.463 228 Y N -0.081 119.826 120.300 -0.654 0.000 2.499 228 Y HA 0.421 4.971 4.550 -0.000 0.000 0.347 228 Y C 0.093 175.677 175.900 -0.526 0.000 0.987 228 Y CA -1.398 56.281 58.100 -0.703 0.000 1.044 228 Y CB 1.728 39.407 38.460 -1.302 0.000 1.245 228 Y HN 0.384 nan 8.280 nan 0.000 0.461 229 T N 2.366 116.880 114.554 -0.066 0.000 2.870 229 T HA -0.009 4.341 4.350 -0.000 0.000 0.300 229 T C -0.240 174.557 174.700 0.163 0.000 0.989 229 T CA -0.182 61.969 62.100 0.085 0.000 1.139 229 T CB -0.135 68.814 68.868 0.135 0.000 0.920 229 T HN 0.457 nan 8.240 nan 0.000 0.537 230 H N 4.435 123.627 119.070 0.202 0.000 3.205 230 H HA 0.151 4.707 4.556 -0.000 0.000 0.262 230 H C 1.017 176.507 175.328 0.270 0.000 1.333 230 H CA -0.457 55.806 56.048 0.358 0.000 1.499 230 H CB -0.036 29.907 29.762 0.301 0.000 1.609 230 H HN 0.393 nan 8.280 nan 0.000 0.498 231 V N 5.897 126.049 119.914 0.397 0.000 2.295 231 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 231 V C 2.240 178.556 176.094 0.369 0.000 1.049 231 V CA 1.733 64.238 62.300 0.343 0.000 1.024 231 V CB -0.903 31.094 31.823 0.291 0.000 0.648 231 V HN 0.562 nan 8.190 nan 0.000 0.447 232 F N 1.612 121.761 119.950 0.332 0.000 2.126 232 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 232 F C 2.536 178.468 175.800 0.219 0.000 1.096 232 F CA 2.159 60.313 58.000 0.258 0.000 1.255 232 F CB -0.350 38.788 39.000 0.231 0.000 0.997 232 F HN -0.012 nan 8.300 nan 0.000 0.479 233 R N 0.364 120.916 120.500 0.087 0.000 2.193 233 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 233 R C 1.426 177.663 176.300 -0.105 0.000 1.110 233 R CA 1.507 57.497 56.100 -0.183 0.000 0.988 233 R CB -0.485 29.660 30.300 -0.259 0.000 0.871 233 R HN 0.477 nan 8.270 nan 0.000 0.458 234 L N -0.230 121.013 121.223 0.033 0.000 2.728 234 L HA 0.223 4.563 4.340 -0.000 0.000 0.238 234 L C 1.754 178.731 176.870 0.178 0.000 1.143 234 L CA -0.141 54.781 54.840 0.136 0.000 0.937 234 L CB 0.043 42.211 42.059 0.182 0.000 1.225 234 L HN 0.066 nan 8.230 nan 0.000 0.507 235 K N 0.664 121.070 120.400 0.011 0.000 2.152 235 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 235 K C 2.239 178.840 176.600 0.002 0.000 1.048 235 K CA 1.188 57.479 56.287 0.006 0.000 0.933 235 K CB 0.197 32.649 32.500 -0.079 0.000 0.721 235 K HN 0.048 nan 8.250 nan 0.000 0.447 236 K N -0.220 120.175 120.400 -0.009 0.000 2.032 236 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 236 K C 1.394 178.026 176.600 0.053 0.000 1.048 236 K CA 1.729 58.020 56.287 0.008 0.000 0.927 236 K CB -0.730 31.773 32.500 0.004 0.000 0.712 236 K HN 0.566 nan 8.250 nan 0.000 0.441 237 W N 1.089 122.382 121.300 -0.012 0.000 2.338 237 W HA -0.127 4.533 4.660 -0.000 0.000 0.304 237 W C 1.622 178.110 176.519 -0.051 0.000 1.212 237 W CA 1.553 58.885 57.345 -0.021 0.000 1.264 237 W CB -0.383 29.107 29.460 0.050 0.000 1.142 237 W HN 0.161 nan 8.180 nan 0.000 0.512 238 I N 0.681 121.130 120.570 -0.202 0.000 2.091 238 I HA -0.424 3.746 4.170 -0.000 0.000 0.239 238 I C 2.668 178.505 176.117 -0.467 0.000 1.061 238 I CA 1.652 62.705 61.300 -0.413 0.000 1.317 238 I CB -0.901 37.030 38.000 -0.115 0.000 1.031 238 I HN 0.047 nan 8.210 nan 0.000 0.401 239 Q N 1.128 120.760 119.800 -0.280 0.000 2.181 239 Q HA -0.248 4.092 4.340 -0.000 0.000 0.205 239 Q C 2.057 177.874 176.000 -0.304 0.000 0.980 239 Q CA 1.871 57.517 55.803 -0.261 0.000 0.862 239 Q CB -0.609 28.040 28.738 -0.148 0.000 0.905 239 Q HN 0.654 nan 8.270 nan 0.000 0.429 240 K N 0.302 120.513 120.400 -0.315 0.000 2.148 240 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 240 K C 1.917 178.310 176.600 -0.344 0.000 1.050 240 K CA 1.240 57.361 56.287 -0.278 0.000 0.942 240 K CB -0.164 32.223 32.500 -0.189 0.000 0.724 240 K HN -0.033 nan 8.250 nan 0.000 0.446 241 V N 1.618 121.201 119.914 -0.553 0.000 2.379 241 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 241 V C 2.338 178.163 176.094 -0.449 0.000 1.044 241 V CA 1.510 63.501 62.300 -0.515 0.000 1.036 241 V CB -0.340 30.919 31.823 -0.940 0.000 0.664 241 V HN 0.324 nan 8.190 nan 0.000 0.453 242 I N 0.170 120.327 120.570 -0.688 0.000 2.493 242 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 242 I C 2.098 178.060 176.117 -0.258 0.000 1.160 242 I CA 1.241 62.125 61.300 -0.694 0.000 1.445 242 I CB -0.364 37.103 38.000 -0.889 0.000 1.086 242 I HN 0.320 nan 8.210 nan 0.000 0.433 243 D N 0.382 120.638 120.400 -0.241 0.000 2.123 243 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 243 D C 2.226 178.429 176.300 -0.163 0.000 0.976 243 D CA 1.094 54.999 54.000 -0.159 0.000 0.831 243 D CB -0.094 40.612 40.800 -0.156 0.000 0.974 243 D HN 0.214 nan 8.370 nan 0.000 0.469 244 Q N -0.690 118.956 119.800 -0.256 0.000 2.016 244 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 244 Q C 1.006 176.705 176.000 -0.501 0.000 0.978 244 Q CA 1.069 56.594 55.803 -0.463 0.000 0.833 244 Q CB -0.083 28.214 28.738 -0.735 0.000 0.895 244 Q HN 0.302 nan 8.270 nan 0.000 0.427 245 F N -0.972 118.984 119.950 0.009 0.000 2.668 245 F HA 0.516 5.043 4.527 -0.000 0.000 0.297 245 F C 0.683 176.658 175.800 0.290 0.000 1.124 245 F CA 0.012 58.104 58.000 0.153 0.000 1.353 245 F CB 0.729 39.858 39.000 0.214 0.000 0.992 245 F HN -0.001 nan 8.300 nan 0.000 0.524 246 G N 0.000 109.003 108.800 0.338 0.000 5.446 246 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 246 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 246 G CA 0.000 nan 45.100 nan 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925