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 2fu8_1_A DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.601 176.600 0.002 0.000 1.382 24 E CA 0.000 56.401 56.400 0.002 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 3.749 123.664 119.914 0.002 0.000 2.407 25 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 25 V C -1.744 174.352 176.094 0.003 0.000 1.018 25 V CA -1.234 61.068 62.300 0.003 0.000 0.842 25 V CB 1.267 33.092 31.823 0.003 0.000 0.996 25 V HN 0.483 nan 8.190 nan 0.000 0.426 26 P HA 0.420 nan 4.420 nan 0.000 0.276 26 P C -0.354 176.948 177.300 0.004 0.000 1.261 26 P CA -0.606 62.496 63.100 0.004 0.000 0.800 26 P CB 1.011 32.713 31.700 0.004 0.000 1.066 27 L N 1.473 122.699 121.223 0.005 0.000 2.483 27 L HA 0.163 4.503 4.340 -0.000 0.000 0.276 27 L C -1.361 175.513 176.870 0.006 0.000 1.213 27 L CA -1.541 53.302 54.840 0.006 0.000 0.843 27 L CB -0.706 41.357 42.059 0.006 0.000 1.107 27 L HN 0.380 nan 8.230 nan 0.000 0.487 28 P HA 0.054 nan 4.420 nan 0.000 0.272 28 P C -0.986 176.319 177.300 0.009 0.000 1.223 28 P CA -0.488 62.617 63.100 0.008 0.000 0.784 28 P CB 0.547 32.253 31.700 0.009 0.000 0.923 29 Q N 0.904 120.709 119.800 0.009 0.000 2.421 29 Q HA 0.192 4.531 4.340 -0.000 0.000 0.255 29 Q C 0.408 176.415 176.000 0.013 0.000 1.013 29 Q CA -0.295 55.514 55.803 0.010 0.000 0.895 29 Q CB 0.328 29.072 28.738 0.009 0.000 1.271 29 Q HN 0.440 nan 8.270 nan 0.000 0.460 30 L N 1.959 123.190 121.223 0.015 0.000 2.514 30 L HA 0.011 4.351 4.340 -0.000 0.000 0.280 30 L C 0.618 177.501 176.870 0.022 0.000 1.223 30 L CA 0.600 55.452 54.840 0.020 0.000 0.864 30 L CB 0.002 42.074 42.059 0.022 0.000 1.118 30 L HN 0.295 nan 8.230 nan 0.000 0.494 31 R N 2.412 122.929 120.500 0.027 0.000 2.295 31 R HA 0.542 4.882 4.340 -0.000 0.000 0.324 31 R C -0.250 176.079 176.300 0.049 0.000 0.968 31 R CA -0.605 55.514 56.100 0.030 0.000 0.837 31 R CB 1.565 31.882 30.300 0.027 0.000 1.133 31 R HN 0.734 nan 8.270 nan 0.000 0.450 32 A N 2.501 125.350 122.820 0.048 0.000 2.425 32 A HA -0.022 4.298 4.320 -0.000 0.000 0.242 32 A C -0.741 176.912 177.584 0.114 0.000 1.077 32 A CA -0.102 51.979 52.037 0.073 0.000 0.781 32 A CB 0.083 19.109 19.000 0.043 0.000 1.020 32 A HN 0.726 nan 8.150 nan 0.000 0.494 33 Y N 3.038 123.337 120.300 -0.002 0.000 2.640 33 Y HA 0.355 4.905 4.550 -0.000 0.000 0.355 33 Y C 0.832 176.716 175.900 -0.028 0.000 1.088 33 Y CA -0.070 58.021 58.100 -0.016 0.000 1.443 33 Y CB -0.428 38.041 38.460 0.015 0.000 1.224 33 Y HN 0.695 nan 8.280 nan 0.000 0.516 34 T N 3.849 118.261 114.554 -0.238 0.000 2.902 34 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 34 T C -0.210 174.176 174.700 -0.523 0.000 1.009 34 T CA -0.382 61.524 62.100 -0.323 0.000 1.051 34 T CB 1.507 70.269 68.868 -0.178 0.000 0.999 34 T HN 0.618 nan 8.240 nan 0.000 0.474 35 V N -1.417 118.184 119.914 -0.521 0.000 3.160 35 V HA 0.614 4.734 4.120 -0.000 0.000 0.310 35 V C -0.956 174.778 176.094 -0.601 0.000 1.181 35 V CA -1.400 60.456 62.300 -0.740 0.000 1.047 35 V CB 1.602 32.967 31.823 -0.762 0.000 1.068 35 V HN 0.824 nan 8.190 nan 0.000 0.441 36 D N 1.245 121.134 120.400 -0.851 0.000 2.488 36 D HA 0.316 4.956 4.640 -0.000 0.000 0.238 36 D C 1.321 177.469 176.300 -0.252 0.000 1.138 36 D CA 0.890 54.588 54.000 -0.504 0.000 0.873 36 D CB 1.582 42.084 40.800 -0.497 0.000 1.183 36 D HN 0.976 nan 8.370 nan 0.000 0.458 37 A N 2.629 125.380 122.820 -0.115 0.000 1.927 37 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 37 A C 2.144 179.765 177.584 0.061 0.000 1.185 37 A CA 2.491 54.512 52.037 -0.027 0.000 0.639 37 A CB -0.740 18.248 19.000 -0.019 0.000 0.820 37 A HN 0.622 nan 8.150 nan 0.000 0.451 38 S N -1.690 114.081 115.700 0.119 0.000 2.400 38 S HA -0.220 4.249 4.470 -0.000 0.000 0.232 38 S C 1.589 176.379 174.600 0.316 0.000 1.025 38 S CA 1.368 59.691 58.200 0.205 0.000 0.993 38 S CB -0.759 62.581 63.200 0.234 0.000 0.808 38 S HN 0.675 nan 8.310 nan 0.000 0.478 39 W N 1.580 122.895 121.300 0.026 0.000 2.465 39 W HA 0.310 4.971 4.660 0.001 0.000 0.268 39 W C 1.576 178.093 176.519 -0.004 0.000 1.242 39 W CA -0.117 57.246 57.345 0.031 0.000 1.248 39 W CB -0.688 28.784 29.460 0.020 0.000 1.118 39 W HN 0.322 nan 8.180 nan 0.000 0.587 40 L N 0.127 121.468 121.223 0.195 0.000 2.769 40 L HA 0.197 4.537 4.340 -0.000 0.000 0.240 40 L C 0.645 177.518 176.870 0.005 0.000 1.163 40 L CA -0.129 54.754 54.840 0.071 0.000 0.962 40 L CB -0.296 41.783 42.059 0.034 0.000 1.258 40 L HN -0.318 nan 8.230 nan 0.000 0.513 41 Q N 2.200 122.017 119.800 0.027 0.000 2.349 41 Q HA 0.306 4.646 4.340 -0.000 0.000 0.254 41 Q C -2.463 173.488 176.000 -0.081 0.000 0.980 41 Q CA -2.054 53.742 55.803 -0.011 0.000 0.924 41 Q CB 1.051 29.812 28.738 0.039 0.000 1.209 41 Q HN -0.074 nan 8.270 nan 0.000 0.445 42 P HA 0.077 nan 4.420 nan 0.000 0.269 42 P C -0.943 176.299 177.300 -0.095 0.000 1.209 42 P CA 0.295 63.153 63.100 -0.403 0.000 0.776 42 P CB 0.501 31.935 31.700 -0.443 0.000 0.876 43 M N 0.591 120.212 119.600 0.035 0.000 2.550 43 M HA 0.814 5.294 4.480 -0.000 0.000 0.292 43 M C -0.781 175.633 176.300 0.190 0.000 1.221 43 M CA -1.316 54.055 55.300 0.118 0.000 0.873 43 M CB 2.315 34.981 32.600 0.109 0.000 1.727 43 M HN 0.176 nan 8.290 nan 0.000 0.459 44 A N 1.424 124.320 122.820 0.127 0.000 2.386 44 A HA 0.640 4.960 4.320 -0.000 0.000 0.246 44 A C -2.482 175.156 177.584 0.089 0.000 1.089 44 A CA -1.081 51.012 52.037 0.093 0.000 0.790 44 A CB -0.939 18.107 19.000 0.075 0.000 1.042 44 A HN 0.646 nan 8.150 nan 0.000 0.497 45 P HA 0.236 nan 4.420 nan 0.000 0.264 45 P C -0.898 176.600 177.300 0.330 0.000 1.193 45 P CA 0.150 63.339 63.100 0.149 0.000 0.763 45 P CB 0.329 32.012 31.700 -0.027 0.000 0.810 46 L N 3.506 124.896 121.223 0.278 0.000 2.298 46 L HA 0.350 4.689 4.340 -0.000 0.000 0.284 46 L C -0.114 176.759 176.870 0.004 0.000 1.013 46 L CA -0.478 54.451 54.840 0.149 0.000 0.824 46 L CB 1.248 43.324 42.059 0.027 0.000 1.221 46 L HN 0.263 nan 8.230 nan 0.000 0.418 47 Q N 3.814 123.412 119.800 -0.338 0.000 2.296 47 Q HA 0.191 4.531 4.340 -0.000 0.000 0.262 47 Q C 0.244 175.980 176.000 -0.441 0.000 0.981 47 Q CA -0.190 55.030 55.803 -0.973 0.000 0.905 47 Q CB 0.889 28.773 28.738 -1.423 0.000 1.186 47 Q HN 0.775 nan 8.270 nan 0.000 0.399 48 I N 1.973 122.315 120.570 -0.380 0.000 2.810 48 I HA 0.254 4.424 4.170 -0.000 0.000 0.262 48 I C 0.765 176.810 176.117 -0.119 0.000 1.131 48 I CA 0.743 61.964 61.300 -0.131 0.000 1.453 48 I CB -0.820 37.116 38.000 -0.107 0.000 1.161 48 I HN 0.644 nan 8.210 nan 0.000 0.444 49 A N 0.113 122.820 122.820 -0.188 0.000 2.533 49 A HA 0.424 4.744 4.320 -0.000 0.000 0.293 49 A C 0.242 177.720 177.584 -0.177 0.000 1.228 49 A CA -0.316 51.649 52.037 -0.119 0.000 0.689 49 A CB 0.323 19.316 19.000 -0.012 0.000 1.303 49 A HN 0.039 nan 8.150 nan 0.000 0.444 50 D N 0.072 120.414 120.400 -0.096 0.000 2.182 50 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 50 D C 0.839 176.977 176.300 -0.271 0.000 0.986 50 D CA 1.924 55.807 54.000 -0.195 0.000 0.847 50 D CB -0.065 40.608 40.800 -0.212 0.000 0.942 50 D HN 0.607 nan 8.370 nan 0.000 0.467 51 H N -1.631 117.491 119.070 0.086 0.000 2.893 51 H HA 0.231 4.787 4.556 -0.000 0.000 0.270 51 H C -0.012 175.467 175.328 0.251 0.000 1.095 51 H CA 0.165 56.324 56.048 0.186 0.000 1.186 51 H CB 0.920 30.769 29.762 0.145 0.000 1.562 51 H HN -0.106 nan 8.280 nan 0.000 0.536 52 T N 1.561 116.242 114.554 0.213 0.000 2.809 52 T HA 0.256 4.606 4.350 -0.000 0.000 0.284 52 T C -0.975 173.701 174.700 -0.041 0.000 0.992 52 T CA -0.528 61.703 62.100 0.219 0.000 0.957 52 T CB 1.157 70.203 68.868 0.297 0.000 0.942 52 T HN 0.145 nan 8.240 nan 0.000 0.439 53 W N 1.824 123.122 121.300 -0.004 0.000 2.819 53 W HA 0.564 5.224 4.660 -0.000 0.000 0.337 53 W C -0.158 176.269 176.519 -0.154 0.000 1.077 53 W CA -1.006 56.296 57.345 -0.072 0.000 1.226 53 W CB 1.294 30.712 29.460 -0.070 0.000 1.419 53 W HN 0.390 nan 8.180 nan 0.000 0.502 54 Q N 3.876 123.657 119.800 -0.031 0.000 2.295 54 Q HA 0.365 4.705 4.340 -0.000 0.000 0.259 54 Q C -0.101 175.834 176.000 -0.108 0.000 0.976 54 Q CA 0.286 55.945 55.803 -0.239 0.000 0.923 54 Q CB 0.535 28.875 28.738 -0.664 0.000 1.185 54 Q HN 0.613 nan 8.270 nan 0.000 0.410 55 I N 1.008 121.518 120.570 -0.099 0.000 4.050 55 I HA 0.575 4.745 4.170 -0.000 0.000 0.327 55 I C 0.638 176.745 176.117 -0.016 0.000 1.473 55 I CA -0.575 60.683 61.300 -0.070 0.000 1.124 55 I CB 0.639 38.568 38.000 -0.117 0.000 1.129 55 I HN 0.527 nan 8.210 nan 0.000 0.428 56 G N 1.783 110.585 108.800 0.004 0.000 2.873 56 G HA2 0.449 4.409 3.960 -0.000 0.000 0.170 56 G HA3 0.449 4.409 3.960 -0.000 0.000 0.170 56 G C 0.174 175.183 174.900 0.182 0.000 1.608 56 G CA 0.648 45.812 45.100 0.108 0.000 1.084 56 G HN 0.400 nan 8.290 nan 0.000 0.563 68 D N 0.618 121.119 120.400 0.168 0.000 2.535 68 D HA 0.311 4.951 4.640 -0.000 0.000 0.229 68 D C -0.575 175.642 176.300 -0.138 0.000 1.238 68 D CA 0.307 54.333 54.000 0.042 0.000 0.824 68 D CB 1.075 41.942 40.800 0.112 0.000 1.045 68 D HN 0.033 nan 8.370 nan 0.000 0.500 69 L N 0.552 121.766 121.223 -0.015 0.000 2.438 69 L HA 0.332 4.672 4.340 -0.000 0.000 0.270 69 L C -0.014 176.909 176.870 0.087 0.000 0.972 69 L CA -0.511 54.277 54.840 -0.087 0.000 0.831 69 L CB 2.476 44.448 42.059 -0.146 0.000 1.273 69 L HN -0.304 nan 8.230 nan 0.000 0.405 70 T N 2.336 116.963 114.554 0.121 0.000 2.884 70 T HA 0.565 4.915 4.350 -0.000 0.000 0.298 70 T C 0.010 174.733 174.700 0.039 0.000 0.998 70 T CA -0.271 61.911 62.100 0.137 0.000 1.124 70 T CB 1.159 70.148 68.868 0.203 0.000 0.931 70 T HN 0.650 nan 8.240 nan 0.000 0.531 71 A N 3.948 126.731 122.820 -0.061 0.000 2.530 71 A HA 0.592 4.912 4.320 -0.000 0.000 0.279 71 A C -0.733 176.762 177.584 -0.148 0.000 1.109 71 A CA -0.699 51.289 52.037 -0.082 0.000 0.763 71 A CB 0.583 19.559 19.000 -0.041 0.000 1.257 71 A HN 0.786 nan 8.150 nan 0.000 0.424 72 L N 2.607 123.706 121.223 -0.208 0.000 2.275 72 L HA 0.524 4.864 4.340 -0.000 0.000 0.288 72 L C -0.434 176.355 176.870 -0.135 0.000 1.046 72 L CA -0.788 53.942 54.840 -0.183 0.000 0.805 72 L CB 1.495 43.410 42.059 -0.239 0.000 1.193 72 L HN 0.677 nan 8.230 nan 0.000 0.426 73 L N 4.868 126.065 121.223 -0.044 0.000 2.282 73 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 73 L C -0.594 176.319 176.870 0.072 0.000 1.033 73 L CA -0.137 54.685 54.840 -0.029 0.000 0.807 73 L CB 1.636 43.671 42.059 -0.039 0.000 1.209 73 L HN 0.264 nan 8.230 nan 0.000 0.423 74 V N 5.477 125.395 119.914 0.008 0.000 2.357 74 V HA 0.441 4.561 4.120 -0.000 0.000 0.284 74 V C -0.244 175.901 176.094 0.085 0.000 1.018 74 V CA -0.535 61.819 62.300 0.090 0.000 0.841 74 V CB 1.288 33.120 31.823 0.016 0.000 0.991 74 V HN 0.745 nan 8.190 nan 0.000 0.437 75 Q N 2.935 122.840 119.800 0.175 0.000 2.307 75 Q HA 0.640 4.980 4.340 -0.000 0.000 0.262 75 Q C -0.072 176.047 176.000 0.197 0.000 0.961 75 Q CA -0.372 55.508 55.803 0.129 0.000 0.882 75 Q CB 2.342 31.152 28.738 0.119 0.000 1.264 75 Q HN 0.937 nan 8.270 nan 0.000 0.446 76 T N -1.319 113.300 114.554 0.109 0.000 2.887 76 T HA 0.472 4.822 4.350 -0.000 0.000 0.292 76 T C -2.220 172.521 174.700 0.070 0.000 1.087 76 T CA -1.985 60.174 62.100 0.097 0.000 1.009 76 T CB 1.389 70.261 68.868 0.007 0.000 1.203 76 T HN 0.192 nan 8.240 nan 0.000 0.518 77 P HA 0.121 nan 4.420 nan 0.000 0.228 77 P C 0.195 177.506 177.300 0.018 0.000 1.151 77 P CA 0.804 63.928 63.100 0.041 0.000 0.770 77 P CB 0.072 31.798 31.700 0.043 0.000 0.786 78 D N -0.739 119.667 120.400 0.010 0.000 2.670 78 D HA 0.391 5.031 4.640 -0.000 0.000 0.255 78 D C 0.544 176.839 176.300 -0.009 0.000 1.286 78 D CA 0.050 54.050 54.000 -0.001 0.000 0.830 78 D CB -0.153 40.645 40.800 -0.003 0.000 1.065 78 D HN 0.057 nan 8.370 nan 0.000 0.486 79 G N -0.246 108.549 108.800 -0.009 0.000 2.462 79 G HA2 0.386 4.346 3.960 -0.000 0.000 0.685 79 G HA3 0.386 4.346 3.960 -0.000 0.000 0.685 79 G C -0.939 173.945 174.900 -0.026 0.000 1.295 79 G CA -0.474 44.612 45.100 -0.024 0.000 0.941 79 G HN 0.516 nan 8.290 nan 0.000 0.554 80 A N -1.233 121.556 122.820 -0.052 0.000 2.380 80 A HA 0.964 5.284 4.320 -0.000 0.000 0.315 80 A C -0.378 177.135 177.584 -0.118 0.000 1.101 80 A CA -0.246 51.751 52.037 -0.066 0.000 0.771 80 A CB 2.176 21.132 19.000 -0.074 0.000 1.287 80 A HN 1.961 nan 8.150 nan 0.000 0.436 81 V N 1.372 121.191 119.914 -0.157 0.000 2.656 81 V HA 0.551 4.671 4.120 -0.000 0.000 0.307 81 V C -1.021 174.902 176.094 -0.285 0.000 1.051 81 V CA -0.511 61.615 62.300 -0.290 0.000 0.893 81 V CB 1.585 33.117 31.823 -0.486 0.000 0.999 81 V HN 0.828 nan 8.190 nan 0.000 0.426 82 L N 5.558 126.601 121.223 -0.300 0.000 2.333 82 L HA 0.696 5.036 4.340 -0.000 0.000 0.280 82 L C -1.126 175.556 176.870 -0.314 0.000 1.004 82 L CA -0.110 54.578 54.840 -0.255 0.000 0.820 82 L CB 1.422 43.374 42.059 -0.178 0.000 1.247 82 L HN 0.539 nan 8.230 nan 0.000 0.416 83 L N 5.451 126.490 121.223 -0.307 0.000 2.276 83 L HA 0.597 4.937 4.340 -0.000 0.000 0.286 83 L C -0.654 176.163 176.870 -0.089 0.000 1.024 83 L CA -0.350 54.339 54.840 -0.252 0.000 0.826 83 L CB 0.809 42.690 42.059 -0.296 0.000 1.211 83 L HN 0.614 nan 8.230 nan 0.000 0.422 84 D N 2.257 122.653 120.400 -0.007 0.000 10.847 84 D HA -0.131 4.509 4.640 -0.000 0.000 0.350 84 D C 0.685 176.979 176.300 -0.009 0.000 3.129 84 D CA 1.335 55.361 54.000 0.044 0.000 2.659 84 D CB 0.007 40.905 40.800 0.164 0.000 1.194 84 D HN 0.780 nan 8.370 nan 0.000 0.939 85 G N -0.229 108.569 108.800 -0.003 0.000 3.104 85 G HA2 0.579 4.539 3.960 -0.000 0.000 0.237 85 G HA3 0.579 4.539 3.960 -0.000 0.000 0.237 85 G C 0.861 175.759 174.900 -0.003 0.000 1.035 85 G CA 1.151 46.242 45.100 -0.014 0.000 0.844 85 G HN 1.280 nan 8.290 nan 0.000 0.531 86 G N 0.635 109.427 108.800 -0.013 0.000 2.488 86 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.237 86 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.237 86 G C 0.296 175.159 174.900 -0.061 0.000 1.209 86 G CA 0.015 45.087 45.100 -0.048 0.000 0.929 86 G HN 0.236 nan 8.290 nan 0.000 0.578 90 Q N 0.444 120.280 119.800 0.059 0.000 2.415 90 Q HA 0.185 4.525 4.340 -0.000 0.000 0.206 90 Q C 1.107 177.138 176.000 0.052 0.000 0.946 90 Q CA 0.602 56.435 55.803 0.049 0.000 0.951 90 Q CB -0.077 28.685 28.738 0.039 0.000 1.026 90 Q HN 0.456 nan 8.270 nan 0.000 0.510 91 M N 0.136 119.771 119.600 0.058 0.000 2.561 91 M HA 0.179 4.659 4.480 -0.000 0.000 0.238 91 M C 1.855 178.208 176.300 0.087 0.000 1.131 91 M CA 0.441 55.793 55.300 0.086 0.000 1.046 91 M CB 0.130 32.783 32.600 0.088 0.000 1.532 91 M HN 0.312 nan 8.290 nan 0.000 0.497 92 A N 0.278 123.130 122.820 0.053 0.000 1.873 92 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 92 A C 2.291 179.888 177.584 0.021 0.000 1.193 92 A CA 2.380 54.435 52.037 0.029 0.000 0.629 92 A CB -0.768 18.246 19.000 0.024 0.000 0.826 92 A HN 0.417 nan 8.150 nan 0.000 0.447 93 S N -1.628 114.094 115.700 0.037 0.000 2.383 93 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 93 S C 1.896 176.516 174.600 0.033 0.000 1.026 93 S CA 1.409 59.625 58.200 0.026 0.000 0.981 93 S CB -0.485 62.734 63.200 0.033 0.000 0.818 93 S HN 0.860 nan 8.310 nan 0.000 0.472 94 H N 1.861 120.923 119.070 -0.013 0.000 2.319 94 H HA 0.032 4.588 4.556 0.000 0.000 0.299 94 H C 1.814 177.124 175.328 -0.030 0.000 1.092 94 H CA 1.634 57.672 56.048 -0.017 0.000 1.302 94 H CB -0.524 29.234 29.762 -0.007 0.000 1.373 94 H HN 0.268 nan 8.280 nan 0.000 0.497 95 L N -0.260 120.857 121.223 -0.176 0.000 2.042 95 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 95 L C 2.643 179.392 176.870 -0.203 0.000 1.076 95 L CA 1.288 55.995 54.840 -0.223 0.000 0.749 95 L CB -0.493 41.511 42.059 -0.092 0.000 0.893 95 L HN 0.315 nan 8.230 nan 0.000 0.432 96 L N -0.648 120.497 121.223 -0.130 0.000 2.093 96 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 96 L C 2.226 179.020 176.870 -0.126 0.000 1.085 96 L CA 0.925 55.700 54.840 -0.109 0.000 0.755 96 L CB -0.597 41.422 42.059 -0.067 0.000 0.904 96 L HN 0.286 nan 8.230 nan 0.000 0.435 97 D N -0.150 120.168 120.400 -0.136 0.000 2.117 97 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 97 D C 1.949 178.143 176.300 -0.177 0.000 0.982 97 D CA 0.985 54.909 54.000 -0.126 0.000 0.828 97 D CB -0.252 40.498 40.800 -0.083 0.000 0.967 97 D HN 0.219 nan 8.370 nan 0.000 0.464 98 N N 0.215 118.749 118.700 -0.277 0.000 2.188 98 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 98 N C 1.918 177.282 175.510 -0.244 0.000 1.018 98 N CA 0.550 53.434 53.050 -0.276 0.000 0.858 98 N CB -0.216 38.053 38.487 -0.362 0.000 0.989 98 N HN 0.244 nan 8.380 nan 0.000 0.426 99 M N 0.681 120.151 119.600 -0.218 0.000 2.080 99 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 99 M C 2.145 178.337 176.300 -0.179 0.000 1.068 99 M CA 1.494 56.678 55.300 -0.194 0.000 1.109 99 M CB -0.237 32.270 32.600 -0.153 0.000 1.342 99 M HN 0.067 nan 8.290 nan 0.000 0.405 100 K N 0.548 120.859 120.400 -0.148 0.000 2.097 100 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 100 K C 1.898 178.417 176.600 -0.136 0.000 1.049 100 K CA 1.498 57.712 56.287 -0.122 0.000 0.933 100 K CB -0.108 32.335 32.500 -0.094 0.000 0.717 100 K HN 0.291 nan 8.250 nan 0.000 0.442 101 A N 1.514 124.240 122.820 -0.156 0.000 1.972 101 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 101 A C 1.930 179.380 177.584 -0.223 0.000 1.169 101 A CA 1.080 53.020 52.037 -0.163 0.000 0.635 101 A CB -0.330 18.575 19.000 -0.158 0.000 0.810 101 A HN 0.246 nan 8.150 nan 0.000 0.446 102 R N -1.461 118.863 120.500 -0.294 0.000 2.276 102 R HA 0.069 4.409 4.340 -0.000 0.000 0.203 102 R C 1.350 177.498 176.300 -0.254 0.000 1.017 102 R CA 0.849 56.716 56.100 -0.388 0.000 1.010 102 R CB -0.348 29.639 30.300 -0.522 0.000 0.900 102 R HN 0.847 nan 8.270 nan 0.000 0.469 103 G N 0.376 109.069 108.800 -0.178 0.000 2.159 103 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.227 103 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.227 103 G C 0.003 174.839 174.900 -0.107 0.000 0.986 103 G CA -0.003 45.023 45.100 -0.123 0.000 0.651 103 G HN 0.138 nan 8.290 nan 0.000 0.523 104 V N 2.751 122.589 119.914 -0.126 0.000 2.364 104 V HA 0.595 4.715 4.120 -0.000 0.000 0.272 104 V C 1.134 177.172 176.094 -0.093 0.000 1.036 104 V CA 0.216 62.453 62.300 -0.106 0.000 0.880 104 V CB 0.940 32.690 31.823 -0.123 0.000 0.991 104 V HN 0.684 nan 8.190 nan 0.000 0.460 105 T N 3.333 117.843 114.554 -0.073 0.000 2.874 105 T HA 0.345 4.695 4.350 -0.000 0.000 0.281 105 T C -1.653 173.010 174.700 -0.062 0.000 0.994 105 T CA -1.839 60.223 62.100 -0.063 0.000 1.015 105 T CB 1.491 70.329 68.868 -0.050 0.000 1.028 105 T HN 0.366 nan 8.240 nan 0.000 0.523 106 P HA -0.117 nan 4.420 nan 0.000 0.216 106 P C 1.589 178.861 177.300 -0.048 0.000 1.150 106 P CA 0.986 64.055 63.100 -0.051 0.000 0.843 106 P CB 0.036 31.711 31.700 -0.042 0.000 0.787 107 R N -0.018 120.457 120.500 -0.042 0.000 2.115 107 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 107 R C 1.591 177.865 176.300 -0.043 0.000 1.100 107 R CA 1.607 57.684 56.100 -0.038 0.000 0.980 107 R CB -1.150 29.130 30.300 -0.032 0.000 0.875 107 R HN 0.049 nan 8.270 nan 0.000 0.445 108 D N 0.180 120.551 120.400 -0.048 0.000 2.269 108 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 108 D C 0.030 176.294 176.300 -0.060 0.000 0.963 108 D CA 0.499 54.469 54.000 -0.049 0.000 0.864 108 D CB -0.117 40.651 40.800 -0.052 0.000 0.936 108 D HN 0.140 nan 8.370 nan 0.000 0.505 109 L N 1.603 122.785 121.223 -0.068 0.000 2.407 109 L HA 0.093 4.433 4.340 -0.000 0.000 0.282 109 L C 1.194 178.015 176.870 -0.082 0.000 1.110 109 L CA 0.238 55.029 54.840 -0.083 0.000 0.863 109 L CB 0.304 42.310 42.059 -0.088 0.000 1.207 109 L HN -0.246 nan 8.230 nan 0.000 0.454 110 R N 3.536 123.980 120.500 -0.092 0.000 2.175 110 R HA 0.309 4.648 4.340 -0.000 0.000 0.202 110 R C -0.670 175.564 176.300 -0.111 0.000 1.018 110 R CA 0.061 56.109 56.100 -0.087 0.000 1.029 110 R CB 0.328 30.581 30.300 -0.077 0.000 0.959 110 R HN 0.479 nan 8.270 nan 0.000 0.480 111 L N 0.369 121.499 121.223 -0.155 0.000 2.482 111 L HA 0.482 4.821 4.340 -0.000 0.000 0.263 111 L C -1.699 175.022 176.870 -0.248 0.000 0.957 111 L CA -0.565 54.153 54.840 -0.204 0.000 0.836 111 L CB 2.162 44.061 42.059 -0.267 0.000 1.324 111 L HN -0.116 nan 8.230 nan 0.000 0.406 112 I N 5.269 125.704 120.570 -0.226 0.000 2.436 112 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 112 I C -0.855 175.097 176.117 -0.275 0.000 1.010 112 I CA -0.474 60.688 61.300 -0.229 0.000 1.098 112 I CB 1.668 39.588 38.000 -0.134 0.000 1.266 112 I HN 0.454 nan 8.210 nan 0.000 0.434 113 L N 6.632 127.624 121.223 -0.385 0.000 2.330 113 L HA 0.668 5.008 4.340 -0.000 0.000 0.271 113 L C -0.804 175.968 176.870 -0.164 0.000 1.013 113 L CA -0.858 53.724 54.840 -0.429 0.000 0.816 113 L CB 1.980 43.381 42.059 -1.097 0.000 1.287 113 L HN 0.393 nan 8.230 nan 0.000 0.435 114 L N 0.116 121.389 121.223 0.084 0.000 2.370 114 L HA 0.401 4.741 4.340 -0.000 0.000 0.266 114 L C 0.868 177.947 176.870 0.349 0.000 1.002 114 L CA -0.377 54.570 54.840 0.179 0.000 0.818 114 L CB 2.270 44.400 42.059 0.118 0.000 1.325 114 L HN 0.814 nan 8.230 nan 0.000 0.418 115 S N 0.082 115.915 115.700 0.222 0.000 2.329 115 S HA 0.000 4.470 4.470 -0.000 0.000 0.215 115 S C 0.462 175.152 174.600 0.149 0.000 1.031 115 S CA 0.607 58.882 58.200 0.124 0.000 0.985 115 S CB -0.253 62.868 63.200 -0.131 0.000 0.917 115 S HN 0.809 nan 8.310 nan 0.000 0.441 116 H N -1.233 117.830 119.070 -0.011 0.000 3.008 116 H HA 0.686 5.242 4.556 -0.000 0.000 0.354 116 H C -1.136 174.233 175.328 0.068 0.000 1.252 116 H CA -0.607 55.441 56.048 0.000 0.000 1.117 116 H CB 1.254 30.995 29.762 -0.035 0.000 1.857 116 H HN 0.281 nan 8.280 nan 0.000 0.547 117 A N 2.036 124.918 122.820 0.103 0.000 3.197 117 A HA 0.186 4.506 4.320 -0.000 0.000 0.263 117 A C -0.306 177.461 177.584 0.305 0.000 1.524 117 A CA -0.350 51.778 52.037 0.152 0.000 1.176 117 A CB -1.398 17.739 19.000 0.229 0.000 1.096 117 A HN 0.691 nan 8.150 nan 0.000 0.655 118 H N -1.015 118.172 119.070 0.196 0.000 2.488 118 H HA 0.403 4.959 4.556 0.000 0.000 0.347 118 H C 1.582 176.849 175.328 -0.101 0.000 1.174 118 H CA -0.339 55.874 56.048 0.275 0.000 1.307 118 H CB 1.573 31.676 29.762 0.569 0.000 1.517 118 H HN 0.409 nan 8.280 nan 0.000 0.554 119 A N 1.336 124.194 122.820 0.062 0.000 1.978 119 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 119 A C 1.602 179.142 177.584 -0.074 0.000 1.170 119 A CA 1.890 53.827 52.037 -0.167 0.000 0.636 119 A CB -0.360 18.732 19.000 0.153 0.000 0.810 119 A HN 0.869 nan 8.150 nan 0.000 0.448 120 D N -2.227 118.187 120.400 0.023 0.000 2.340 120 D HA -0.052 4.588 4.640 -0.000 0.000 0.220 120 D C 0.986 176.877 176.300 -0.681 0.000 1.039 120 D CA 0.692 54.611 54.000 -0.137 0.000 0.866 120 D CB -0.423 40.444 40.800 0.111 0.000 0.913 120 D HN 0.654 nan 8.370 nan 0.000 0.523 121 H N -0.357 118.659 119.070 -0.089 0.000 2.824 121 H HA 0.403 4.959 4.556 0.000 0.000 0.238 121 H C 1.170 176.396 175.328 -0.169 0.000 0.931 121 H CA 0.609 56.561 56.048 -0.161 0.000 1.090 121 H CB 0.505 30.096 29.762 -0.286 0.000 1.433 121 H HN 0.241 nan 8.280 nan 0.000 0.437 122 A N 1.204 123.913 122.820 -0.184 0.000 2.387 122 A HA 0.323 4.643 4.320 -0.000 0.000 0.234 122 A C 2.291 179.666 177.584 -0.349 0.000 1.253 122 A CA 0.657 52.556 52.037 -0.230 0.000 0.894 122 A CB -0.449 18.423 19.000 -0.213 0.000 0.963 122 A HN 0.333 nan 8.150 nan 0.000 0.508 123 G N 1.949 110.534 108.800 -0.358 0.000 2.513 123 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 123 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 123 G C -0.185 174.709 174.900 -0.010 0.000 1.160 123 G CA 1.589 46.557 45.100 -0.220 0.000 0.767 123 G HN 0.540 nan 8.290 nan 0.000 0.571 124 P HA 0.237 nan 4.420 nan 0.000 0.261 124 P C 1.554 178.875 177.300 0.034 0.000 1.352 124 P CA -0.132 62.987 63.100 0.032 0.000 0.891 124 P CB 0.656 32.368 31.700 0.020 0.000 1.383 125 V N 1.267 121.204 119.914 0.037 0.000 2.287 125 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 125 V C 2.790 178.914 176.094 0.050 0.000 1.053 125 V CA 2.509 64.831 62.300 0.037 0.000 1.027 125 V CB -1.536 30.318 31.823 0.051 0.000 0.646 125 V HN 0.150 nan 8.190 nan 0.000 0.447 126 A N -0.470 122.401 122.820 0.085 0.000 1.883 126 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 126 A C 2.296 179.905 177.584 0.041 0.000 1.186 126 A CA 2.280 54.356 52.037 0.066 0.000 0.624 126 A CB -0.605 18.445 19.000 0.083 0.000 0.822 126 A HN 0.644 nan 8.150 nan 0.000 0.444 127 E N -0.297 119.929 120.200 0.043 0.000 2.077 127 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 127 E C 1.955 178.562 176.600 0.011 0.000 0.989 127 E CA 1.085 57.501 56.400 0.028 0.000 0.800 127 E CB -0.214 29.505 29.700 0.032 0.000 0.746 127 E HN 0.636 nan 8.360 nan 0.000 0.452 128 L N 0.573 121.800 121.223 0.006 0.000 2.083 128 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 128 L C 2.581 179.442 176.870 -0.016 0.000 1.083 128 L CA 1.277 56.110 54.840 -0.013 0.000 0.752 128 L CB -0.312 41.733 42.059 -0.023 0.000 0.899 128 L HN 0.075 nan 8.230 nan 0.000 0.433 129 K N -0.197 120.198 120.400 -0.008 0.000 2.097 129 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 129 K C 2.236 178.831 176.600 -0.009 0.000 1.049 129 K CA 1.124 57.405 56.287 -0.010 0.000 0.933 129 K CB -0.104 32.395 32.500 -0.001 0.000 0.717 129 K HN 0.298 nan 8.250 nan 0.000 0.442 130 R N 0.455 120.954 120.500 -0.002 0.000 2.115 130 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 130 R C 1.895 178.190 176.300 -0.008 0.000 1.111 130 R CA 1.069 57.167 56.100 -0.002 0.000 0.976 130 R CB -0.016 30.286 30.300 0.004 0.000 0.870 130 R HN 0.132 nan 8.270 nan 0.000 0.445 131 R N 0.074 120.567 120.500 -0.011 0.000 2.362 131 R HA 0.061 4.401 4.340 -0.000 0.000 0.227 131 R C 0.418 176.703 176.300 -0.024 0.000 0.905 131 R CA 0.469 56.559 56.100 -0.015 0.000 1.067 131 R CB 0.872 31.163 30.300 -0.014 0.000 1.078 131 R HN 0.194 nan 8.270 nan 0.000 0.516 132 T N -5.491 109.047 114.554 -0.027 0.000 2.778 132 T HA 0.359 4.709 4.350 -0.000 0.000 0.293 132 T C 0.875 175.555 174.700 -0.034 0.000 1.144 132 T CA -0.606 61.473 62.100 -0.035 0.000 1.010 132 T CB 1.760 70.600 68.868 -0.047 0.000 1.325 132 T HN -0.033 nan 8.240 nan 0.000 0.515 133 G N -0.194 108.582 108.800 -0.039 0.000 3.026 133 G HA2 0.452 4.412 3.960 -0.000 0.000 0.208 133 G HA3 0.452 4.412 3.960 -0.000 0.000 0.208 133 G C 0.638 175.511 174.900 -0.044 0.000 1.169 133 G CA 0.055 45.132 45.100 -0.037 0.000 0.788 133 G HN 1.175 nan 8.290 nan 0.000 0.533 134 A N 0.501 123.290 122.820 -0.051 0.000 2.477 134 A HA 0.540 4.860 4.320 -0.000 0.000 0.246 134 A C 0.374 177.925 177.584 -0.054 0.000 1.078 134 A CA 0.085 52.084 52.037 -0.064 0.000 0.770 134 A CB 0.458 19.413 19.000 -0.075 0.000 1.011 134 A HN 0.322 nan 8.150 nan 0.000 0.494 135 K N 1.208 121.570 120.400 -0.063 0.000 2.156 135 K HA 0.581 4.901 4.320 -0.000 0.000 0.250 135 K C -1.140 175.420 176.600 -0.066 0.000 0.955 135 K CA -0.734 55.522 56.287 -0.051 0.000 0.855 135 K CB 2.162 34.636 32.500 -0.042 0.000 1.101 135 K HN 0.407 nan 8.250 nan 0.000 0.434 136 V N 1.823 121.711 119.914 -0.044 0.000 2.394 136 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 136 V C -0.411 175.669 176.094 -0.025 0.000 1.031 136 V CA -0.705 61.569 62.300 -0.042 0.000 0.881 136 V CB 1.254 33.071 31.823 -0.010 0.000 0.982 136 V HN 0.878 nan 8.190 nan 0.000 0.451 137 A N 4.340 127.137 122.820 -0.038 0.000 2.303 137 A HA 0.966 5.286 4.320 -0.000 0.000 0.320 137 A C -0.122 177.525 177.584 0.105 0.000 1.192 137 A CA -0.073 51.978 52.037 0.024 0.000 0.821 137 A CB 1.213 20.214 19.000 0.001 0.000 1.188 137 A HN 1.419 nan 8.150 nan 0.000 0.492 138 A N 2.742 125.647 122.820 0.141 0.000 2.609 138 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 138 A C -0.437 177.223 177.584 0.128 0.000 1.096 138 A CA -0.744 51.395 52.037 0.171 0.000 0.684 138 A CB 0.826 19.892 19.000 0.109 0.000 1.282 138 A HN 1.226 nan 8.150 nan 0.000 0.412 139 N N 0.614 119.350 118.700 0.059 0.000 2.354 139 N HA 0.434 5.174 4.740 -0.000 0.000 0.246 139 N C 1.107 176.598 175.510 -0.031 0.000 1.285 139 N CA 0.205 53.247 53.050 -0.013 0.000 0.925 139 N CB 0.474 38.737 38.487 -0.373 0.000 1.174 139 N HN 0.901 nan 8.380 nan 0.000 0.478 140 A N -0.043 122.768 122.820 -0.015 0.000 1.908 140 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 140 A C 1.890 179.445 177.584 -0.048 0.000 1.181 140 A CA 1.300 53.329 52.037 -0.013 0.000 0.627 140 A CB -0.705 18.299 19.000 0.007 0.000 0.818 140 A HN 0.753 nan 8.150 nan 0.000 0.445 141 E N 0.195 120.334 120.200 -0.101 0.000 2.051 141 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 141 E C 2.392 178.951 176.600 -0.070 0.000 0.991 141 E CA 1.508 57.844 56.400 -0.107 0.000 0.799 141 E CB -0.523 29.078 29.700 -0.165 0.000 0.748 141 E HN 0.573 nan 8.360 nan 0.000 0.449 142 S N 0.916 116.572 115.700 -0.073 0.000 2.382 142 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 142 S C 2.080 176.699 174.600 0.031 0.000 1.027 142 S CA 0.998 59.195 58.200 -0.005 0.000 0.991 142 S CB -0.159 63.046 63.200 0.007 0.000 0.823 142 S HN 0.396 nan 8.310 nan 0.000 0.469 143 A N 1.556 124.387 122.820 0.018 0.000 1.902 143 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 143 A C 2.466 180.064 177.584 0.022 0.000 1.181 143 A CA 1.821 53.876 52.037 0.030 0.000 0.623 143 A CB -1.085 17.929 19.000 0.024 0.000 0.818 143 A HN 0.554 nan 8.150 nan 0.000 0.443 144 V N -2.232 117.685 119.914 0.004 0.000 2.427 144 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 144 V C 2.245 178.341 176.094 0.003 0.000 1.051 144 V CA 1.988 64.285 62.300 -0.005 0.000 1.048 144 V CB -0.856 30.954 31.823 -0.022 0.000 0.666 144 V HN 0.329 nan 8.190 nan 0.000 0.456 145 L N -0.198 121.037 121.223 0.020 0.000 2.072 145 L HA 0.083 4.423 4.340 -0.000 0.000 0.205 145 L C 2.269 179.186 176.870 0.079 0.000 1.079 145 L CA 2.118 56.989 54.840 0.051 0.000 0.752 145 L CB -0.769 41.341 42.059 0.085 0.000 0.906 145 L HN 0.399 nan 8.230 nan 0.000 0.436 146 L N -0.010 121.284 121.223 0.118 0.000 2.046 146 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 146 L C 2.448 179.343 176.870 0.042 0.000 1.077 146 L CA 2.035 56.971 54.840 0.161 0.000 0.747 146 L CB -0.914 41.240 42.059 0.158 0.000 0.896 146 L HN 0.276 nan 8.230 nan 0.000 0.432 147 A N -0.820 122.011 122.820 0.019 0.000 2.067 147 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 147 A C 2.253 179.809 177.584 -0.046 0.000 1.158 147 A CA 1.295 53.327 52.037 -0.009 0.000 0.661 147 A CB -0.509 18.490 19.000 -0.003 0.000 0.801 147 A HN 0.515 nan 8.150 nan 0.000 0.452 148 R N -1.242 119.219 120.500 -0.065 0.000 2.317 148 R HA 0.170 4.510 4.340 -0.000 0.000 0.208 148 R C 1.114 177.299 176.300 -0.192 0.000 0.914 148 R CA 0.484 56.528 56.100 -0.093 0.000 1.060 148 R CB -0.085 30.177 30.300 -0.063 0.000 1.015 148 R HN 0.616 nan 8.270 nan 0.000 0.498 149 G N 0.913 109.512 108.800 -0.335 0.000 2.249 149 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.273 149 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.273 149 G C 0.803 175.146 174.900 -0.927 0.000 1.036 149 G CA 0.539 45.167 45.100 -0.786 0.000 0.824 149 G HN 0.547 nan 8.290 nan 0.000 0.504 150 G N -1.720 106.820 108.800 -0.433 0.000 2.184 150 G HA2 0.016 3.976 3.960 -0.000 0.000 0.264 150 G HA3 0.016 3.976 3.960 -0.000 0.000 0.264 150 G C 1.012 175.930 174.900 0.030 0.000 0.975 150 G CA 1.480 46.593 45.100 0.022 0.000 0.642 150 G HN 2.460 nan 8.290 nan 0.000 0.536 151 S N -0.265 115.400 115.700 -0.058 0.000 2.593 151 S HA 0.417 4.887 4.470 -0.000 0.000 0.269 151 S C 0.599 175.196 174.600 -0.004 0.000 1.334 151 S CA 0.984 59.170 58.200 -0.022 0.000 1.015 151 S CB 1.385 64.556 63.200 -0.048 0.000 0.912 151 S HN 1.524 nan 8.310 nan 0.000 0.541 152 D N -0.135 120.264 120.400 -0.001 0.000 2.708 152 D HA -0.216 4.424 4.640 -0.000 0.000 0.236 152 D C -0.521 175.763 176.300 -0.026 0.000 1.146 152 D CA 1.231 55.221 54.000 -0.016 0.000 0.662 152 D CB -1.840 38.942 40.800 -0.031 0.000 1.059 152 D HN 0.843 nan 8.370 nan 0.000 0.428 153 D N -0.789 119.616 120.400 0.009 0.000 2.472 153 D HA 0.050 4.690 4.640 -0.000 0.000 0.237 153 D C 1.908 178.118 176.300 -0.150 0.000 1.141 153 D CA -0.108 53.884 54.000 -0.013 0.000 0.875 153 D CB 0.500 41.352 40.800 0.087 0.000 1.192 153 D HN 0.247 nan 8.370 nan 0.000 0.450 154 L N 2.667 123.717 121.223 -0.288 0.000 2.127 154 L HA -0.197 4.142 4.340 -0.000 0.000 0.211 154 L C 1.564 178.017 176.870 -0.695 0.000 1.089 154 L CA 1.028 55.562 54.840 -0.510 0.000 0.757 154 L CB -0.498 41.153 42.059 -0.679 0.000 0.899 154 L HN 0.644 nan 8.230 nan 0.000 0.434 155 H N -2.581 116.251 119.070 -0.396 0.000 2.594 155 H HA 0.129 4.684 4.556 -0.000 0.000 0.274 155 H C 1.635 176.879 175.328 -0.139 0.000 0.982 155 H CA 0.413 56.203 56.048 -0.430 0.000 1.228 155 H CB 0.384 29.566 29.762 -0.966 0.000 1.447 155 H HN 0.198 nan 8.280 nan 0.000 0.485 156 F N 1.317 121.304 119.950 0.061 0.000 2.749 156 F HA 0.336 4.863 4.527 0.001 0.000 0.300 156 F C 1.692 177.495 175.800 0.006 0.000 1.103 156 F CA 0.293 58.316 58.000 0.038 0.000 1.342 156 F CB -0.327 38.669 39.000 -0.008 0.000 1.098 156 F HN 0.153 nan 8.300 nan 0.000 0.586 161 G N 0.402 109.230 108.800 0.047 0.000 2.448 161 G HA2 0.044 4.004 3.960 -0.000 0.000 0.218 161 G HA3 0.044 4.004 3.960 -0.000 0.000 0.218 161 G C 0.818 175.676 174.900 -0.071 0.000 1.135 161 G CA 0.542 45.642 45.100 0.000 0.000 0.784 161 G HN 0.317 nan 8.290 nan 0.000 0.543 162 I N 1.969 122.484 120.570 -0.091 0.000 2.714 162 I HA 0.227 4.397 4.170 -0.000 0.000 0.276 162 I C -0.225 175.890 176.117 -0.003 0.000 1.196 162 I CA -0.532 60.631 61.300 -0.228 0.000 1.068 162 I CB 1.503 39.138 38.000 -0.609 0.000 1.291 162 I HN 0.013 nan 8.210 nan 0.000 0.530 163 T N 0.793 115.381 114.554 0.057 0.000 2.948 163 T HA 0.815 5.165 4.350 -0.000 0.000 0.285 163 T C -0.590 174.236 174.700 0.211 0.000 1.019 163 T CA -0.555 61.592 62.100 0.078 0.000 1.013 163 T CB 2.207 71.071 68.868 -0.007 0.000 1.117 163 T HN 0.418 nan 8.240 nan 0.000 0.533 164 Y N -3.010 117.326 120.300 0.061 0.000 2.725 164 Y HA 0.710 5.260 4.550 -0.001 0.000 0.333 164 Y C -3.361 172.573 175.900 0.057 0.000 1.242 164 Y CA -3.033 55.109 58.100 0.071 0.000 1.059 164 Y CB -0.240 38.273 38.460 0.089 0.000 1.306 164 Y HN 0.444 nan 8.280 nan 0.000 0.454 165 P HA 0.154 nan 4.420 nan 0.000 0.267 165 P C -2.424 174.893 177.300 0.028 0.000 1.209 165 P CA -0.430 62.715 63.100 0.076 0.000 0.763 165 P CB 0.346 32.116 31.700 0.118 0.000 0.816 169 N N 0.598 119.317 118.700 0.031 0.000 2.443 169 N HA 0.637 5.376 4.740 -0.000 0.000 0.295 169 N C 0.006 175.531 175.510 0.025 0.000 1.076 169 N CA 0.208 53.273 53.050 0.024 0.000 0.919 169 N CB 1.993 40.488 38.487 0.014 0.000 1.176 169 N HN 1.027 nan 8.380 nan 0.000 0.487 170 A N 0.724 123.560 122.820 0.026 0.000 2.354 170 A HA 0.226 4.546 4.320 -0.000 0.000 0.269 170 A C 0.553 178.147 177.584 0.017 0.000 1.109 170 A CA -0.301 51.751 52.037 0.025 0.000 0.800 170 A CB 0.392 19.413 19.000 0.035 0.000 1.045 170 A HN 0.644 nan 8.150 nan 0.000 0.489 171 D N 0.014 120.421 120.400 0.011 0.000 2.355 171 D HA 0.073 4.713 4.640 -0.000 0.000 0.206 171 D C 0.593 176.901 176.300 0.013 0.000 1.010 171 D CA 0.746 54.750 54.000 0.007 0.000 0.875 171 D CB 0.450 41.247 40.800 -0.004 0.000 0.966 171 D HN 0.594 nan 8.370 nan 0.000 0.512 172 R N 0.789 121.303 120.500 0.022 0.000 2.548 172 R HA 0.301 4.641 4.340 -0.000 0.000 0.280 172 R C -1.737 174.598 176.300 0.058 0.000 1.061 172 R CA -0.531 55.590 56.100 0.035 0.000 0.915 172 R CB 1.668 31.986 30.300 0.030 0.000 1.210 172 R HN -0.248 nan 8.270 nan 0.000 0.442 173 I N 5.755 126.363 120.570 0.064 0.000 2.359 173 I HA 0.278 4.448 4.170 -0.000 0.000 0.294 173 I C 0.306 176.492 176.117 0.114 0.000 0.987 173 I CA -0.659 60.691 61.300 0.084 0.000 1.225 173 I CB 1.453 39.492 38.000 0.064 0.000 1.366 173 I HN 0.478 nan 8.210 nan 0.000 0.466 174 V N 4.991 125.006 119.914 0.169 0.000 2.667 174 V HA 0.656 4.776 4.120 -0.000 0.000 0.308 174 V C -0.059 176.193 176.094 0.262 0.000 1.048 174 V CA -0.834 61.590 62.300 0.206 0.000 0.928 174 V CB 2.284 34.283 31.823 0.293 0.000 1.004 174 V HN 0.555 nan 8.190 nan 0.000 0.444 175 M N 1.978 121.660 119.600 0.136 0.000 2.573 175 M HA 0.469 4.949 4.480 -0.000 0.000 0.309 175 M C -0.322 175.753 176.300 -0.376 0.000 1.202 175 M CA -0.461 54.845 55.300 0.009 0.000 0.975 175 M CB 1.206 33.777 32.600 -0.049 0.000 1.600 175 M HN 0.953 nan 8.290 nan 0.000 0.479 176 D N 0.581 120.367 120.400 -1.024 0.000 2.493 176 D HA 0.294 4.934 4.640 -0.000 0.000 0.240 176 D C 1.162 177.089 176.300 -0.623 0.000 1.142 176 D CA 1.868 55.013 54.000 -1.425 0.000 0.872 176 D CB 0.510 40.502 40.800 -1.346 0.000 1.173 176 D HN 0.819 nan 8.370 nan 0.000 0.467 177 G N 3.156 111.636 108.800 -0.532 0.000 2.179 177 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 177 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 177 G C 0.424 175.197 174.900 -0.213 0.000 0.977 177 G CA 0.474 45.358 45.100 -0.360 0.000 0.641 177 G HN 0.651 nan 8.290 nan 0.000 0.533 178 E N 0.352 120.453 120.200 -0.165 0.000 2.373 178 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 178 E C 0.805 177.449 176.600 0.072 0.000 1.032 178 E CA -0.029 56.355 56.400 -0.027 0.000 0.889 178 E CB 0.987 30.700 29.700 0.022 0.000 0.984 178 E HN 0.878 nan 8.360 nan 0.000 0.425 179 V N 2.571 122.546 119.914 0.102 0.000 2.630 179 V HA 0.642 4.762 4.120 -0.000 0.000 0.305 179 V C -0.335 175.874 176.094 0.192 0.000 1.046 179 V CA -0.683 61.721 62.300 0.174 0.000 0.934 179 V CB 1.319 33.212 31.823 0.118 0.000 1.003 179 V HN 0.587 nan 8.190 nan 0.000 0.451 180 I N 3.095 123.820 120.570 0.259 0.000 2.499 180 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 180 I C -0.289 175.965 176.117 0.229 0.000 1.048 180 I CA -0.273 61.141 61.300 0.190 0.000 1.062 180 I CB 2.460 40.538 38.000 0.130 0.000 1.238 180 I HN 0.706 nan 8.210 nan 0.000 0.426 181 T N 5.537 120.174 114.554 0.138 0.000 2.779 181 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 181 T C -0.426 174.325 174.700 0.086 0.000 0.987 181 T CA -0.492 61.674 62.100 0.110 0.000 0.966 181 T CB 1.874 70.773 68.868 0.053 0.000 0.933 181 T HN 0.202 nan 8.240 nan 0.000 0.442 182 V N 2.294 122.269 119.914 0.102 0.000 2.482 182 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 182 V C 0.880 176.983 176.094 0.015 0.000 1.026 182 V CA -0.718 61.616 62.300 0.056 0.000 0.856 182 V CB 1.311 33.175 31.823 0.069 0.000 1.001 182 V HN 1.184 nan 8.190 nan 0.000 0.424 183 G N 3.546 112.342 108.800 -0.006 0.000 2.395 183 G HA2 0.067 4.027 3.960 -0.000 0.000 0.300 183 G HA3 0.067 4.027 3.960 -0.000 0.000 0.300 183 G C 1.280 176.144 174.900 -0.060 0.000 0.998 183 G CA 1.071 46.156 45.100 -0.024 0.000 1.046 183 G HN 2.352 nan 8.290 nan 0.000 0.513 184 G N -1.566 107.203 108.800 -0.051 0.000 2.267 184 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 184 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 184 G C 0.436 175.267 174.900 -0.115 0.000 0.998 184 G CA 0.407 45.465 45.100 -0.071 0.000 0.620 184 G HN 1.182 nan 8.290 nan 0.000 0.529 185 I N 1.951 122.422 120.570 -0.165 0.000 2.352 185 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 185 I C 0.599 176.517 176.117 -0.330 0.000 1.036 185 I CA -0.645 60.477 61.300 -0.296 0.000 1.336 185 I CB 1.138 38.878 38.000 -0.434 0.000 1.407 185 I HN -0.087 nan 8.210 nan 0.000 0.497 186 V N 7.950 127.702 119.914 -0.271 0.000 2.333 186 V HA 0.317 4.437 4.120 -0.000 0.000 0.274 186 V C -0.189 175.830 176.094 -0.125 0.000 1.028 186 V CA -0.489 61.745 62.300 -0.110 0.000 0.851 186 V CB 0.631 32.453 31.823 -0.002 0.000 1.000 186 V HN 0.328 nan 8.190 nan 0.000 0.456 187 F N 2.418 122.464 119.950 0.160 0.000 2.410 187 F HA 0.521 5.048 4.527 -0.000 0.000 0.349 187 F C 0.877 176.931 175.800 0.423 0.000 1.117 187 F CA -0.273 57.912 58.000 0.308 0.000 1.104 187 F CB 1.595 40.650 39.000 0.093 0.000 1.122 187 F HN 0.318 nan 8.300 nan 0.000 0.483 188 T N 2.899 117.828 114.554 0.625 0.000 2.797 188 T HA 0.644 4.994 4.350 -0.000 0.000 0.279 188 T C -0.234 174.579 174.700 0.188 0.000 0.991 188 T CA -0.645 61.649 62.100 0.323 0.000 0.979 188 T CB 1.382 70.334 68.868 0.140 0.000 0.943 188 T HN 0.677 nan 8.240 nan 0.000 0.444 189 A N 3.347 126.034 122.820 -0.223 0.000 2.328 189 A HA 0.500 4.820 4.320 -0.000 0.000 0.284 189 A C -0.238 177.023 177.584 -0.537 0.000 1.160 189 A CA -0.521 51.098 52.037 -0.698 0.000 0.818 189 A CB 0.167 18.746 19.000 -0.703 0.000 1.087 189 A HN 0.949 nan 8.150 nan 0.000 0.504 190 H N 3.407 122.336 119.070 -0.235 0.000 2.792 190 H HA 0.280 4.836 4.556 -0.000 0.000 0.298 190 H C -0.707 174.640 175.328 0.032 0.000 1.042 190 H CA -0.513 55.474 56.048 -0.102 0.000 1.300 190 H CB 0.496 30.226 29.762 -0.053 0.000 1.431 190 H HN 0.537 nan 8.280 nan 0.000 0.496 194 A N 0.603 123.354 122.820 -0.115 0.000 2.565 194 A HA 0.621 4.941 4.320 -0.000 0.000 0.237 194 A C 1.165 178.586 177.584 -0.271 0.000 1.053 194 A CA 1.525 53.491 52.037 -0.119 0.000 0.755 194 A CB -0.201 18.795 19.000 -0.007 0.000 0.980 194 A HN 1.494 nan 8.150 nan 0.000 0.506 195 G N 0.539 109.178 108.800 -0.268 0.000 4.444 195 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.158 195 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.158 195 G C 0.982 175.743 174.900 -0.231 0.000 1.789 195 G CA 0.855 45.537 45.100 -0.697 0.000 0.886 195 G HN 0.971 nan 8.290 nan 0.000 0.284 196 H N 1.905 120.794 119.070 -0.300 0.000 2.319 196 H HA 0.121 4.676 4.556 -0.000 0.000 0.297 196 H C 1.456 176.875 175.328 0.152 0.000 1.097 196 H CA 2.921 59.025 56.048 0.092 0.000 1.285 196 H CB 0.016 29.696 29.762 -0.137 0.000 1.368 196 H HN 0.653 nan 8.280 nan 0.000 0.495 197 T N -4.708 109.840 114.554 -0.011 0.000 2.906 197 T HA 0.285 4.635 4.350 -0.000 0.000 0.295 197 T C -2.106 172.590 174.700 -0.007 0.000 1.075 197 T CA -1.867 60.220 62.100 -0.022 0.000 1.005 197 T CB 2.154 70.963 68.868 -0.099 0.000 1.136 197 T HN -0.185 nan 8.240 nan 0.000 0.498 198 P HA 0.010 nan 4.420 nan 0.000 0.216 198 P C 1.442 178.647 177.300 -0.158 0.000 1.150 198 P CA 1.378 64.393 63.100 -0.142 0.000 0.843 198 P CB -0.223 31.316 31.700 -0.269 0.000 0.787 199 G N -1.658 107.045 108.800 -0.162 0.000 3.233 199 G HA2 0.021 3.981 3.960 -0.000 0.000 0.227 199 G HA3 0.021 3.981 3.960 -0.000 0.000 0.227 199 G C 0.229 174.996 174.900 -0.220 0.000 1.175 199 G CA -0.036 44.919 45.100 -0.242 0.000 0.781 199 G HN 0.148 nan 8.290 nan 0.000 0.542 200 S N 0.749 116.365 115.700 -0.140 0.000 2.558 200 S HA 0.344 4.814 4.470 -0.000 0.000 0.293 200 S C 0.240 174.756 174.600 -0.139 0.000 1.292 200 S CA 0.430 58.575 58.200 -0.093 0.000 1.063 200 S CB 0.779 63.916 63.200 -0.106 0.000 0.831 200 S HN 0.255 nan 8.310 nan 0.000 0.499 201 T N 2.419 116.914 114.554 -0.098 0.000 2.912 201 T HA 0.640 4.990 4.350 -0.000 0.000 0.299 201 T C -0.461 174.173 174.700 -0.111 0.000 1.052 201 T CA -0.556 61.457 62.100 -0.145 0.000 0.996 201 T CB 1.710 70.414 68.868 -0.274 0.000 1.070 201 T HN 0.664 nan 8.240 nan 0.000 0.465 202 A N 2.018 124.790 122.820 -0.080 0.000 2.305 202 A HA 0.733 5.053 4.320 -0.000 0.000 0.322 202 A C -1.404 176.212 177.584 0.053 0.000 1.187 202 A CA -0.709 51.341 52.037 0.021 0.000 0.825 202 A CB 0.532 19.555 19.000 0.038 0.000 1.164 202 A HN 0.857 nan 8.150 nan 0.000 0.498 203 W N 1.211 122.748 121.300 0.396 0.000 2.475 203 W HA 0.532 5.191 4.660 -0.000 0.000 0.317 203 W C 0.264 177.174 176.519 0.651 0.000 1.046 203 W CA -0.130 57.554 57.345 0.565 0.000 1.215 203 W CB 2.347 32.165 29.460 0.598 0.000 1.335 203 W HN 0.801 nan 8.180 nan 0.000 0.471 204 T N 0.206 115.273 114.554 0.856 0.000 2.885 204 T HA 0.826 5.176 4.350 -0.000 0.000 0.285 204 T C -1.052 174.053 174.700 0.675 0.000 1.019 204 T CA -0.699 61.737 62.100 0.561 0.000 1.010 204 T CB 1.391 70.440 68.868 0.301 0.000 1.022 204 T HN 0.590 nan 8.240 nan 0.000 0.466 205 W N -0.345 121.025 121.300 0.117 0.000 3.005 205 W HA 0.666 5.325 4.660 -0.000 0.000 0.343 205 W C -1.747 174.736 176.519 -0.059 0.000 1.243 205 W CA -1.153 56.146 57.345 -0.076 0.000 1.186 205 W CB 0.656 29.865 29.460 -0.419 0.000 1.453 205 W HN 0.625 nan 8.180 nan 0.000 0.575 206 T N 2.406 117.002 114.554 0.070 0.000 2.770 206 T HA 0.252 4.602 4.350 -0.000 0.000 0.283 206 T C -1.091 173.640 174.700 0.051 0.000 0.988 206 T CA -0.196 61.899 62.100 -0.009 0.000 0.957 206 T CB 1.173 70.043 68.868 0.003 0.000 0.930 206 T HN 0.466 nan 8.240 nan 0.000 0.443 207 D N 1.407 121.830 120.400 0.037 0.000 2.627 207 D HA 0.639 5.279 4.640 -0.000 0.000 0.259 207 D C -0.102 176.250 176.300 0.087 0.000 1.164 207 D CA -0.228 53.849 54.000 0.129 0.000 1.087 207 D CB 1.967 42.876 40.800 0.183 0.000 1.217 207 D HN 0.572 nan 8.370 nan 0.000 0.630 208 T N -1.904 112.726 114.554 0.127 0.000 2.906 208 T HA 0.760 5.110 4.350 -0.000 0.000 0.295 208 T C -0.550 174.169 174.700 0.031 0.000 1.075 208 T CA -0.962 61.179 62.100 0.068 0.000 1.005 208 T CB 2.243 71.161 68.868 0.085 0.000 1.136 208 T HN 0.427 nan 8.240 nan 0.000 0.498 209 R N 1.048 121.552 120.500 0.006 0.000 2.515 209 R HA 0.397 4.737 4.340 -0.000 0.000 0.278 209 R C -0.828 175.465 176.300 -0.012 0.000 1.107 209 R CA -0.455 55.636 56.100 -0.016 0.000 0.945 209 R CB 0.663 30.949 30.300 -0.024 0.000 1.219 209 R HN 0.809 nan 8.270 nan 0.000 0.434 210 N N 2.789 121.480 118.700 -0.016 0.000 2.727 210 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 210 N C 0.532 176.040 175.510 -0.003 0.000 1.048 210 N CA 1.731 54.775 53.050 -0.011 0.000 0.714 210 N CB -1.031 37.449 38.487 -0.012 0.000 0.959 210 N HN 1.117 nan 8.380 nan 0.000 0.544 211 G N -1.657 107.145 108.800 0.003 0.000 2.189 211 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 211 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 211 G C 0.018 174.925 174.900 0.011 0.000 0.975 211 G CA 1.032 46.138 45.100 0.010 0.000 0.644 211 G HN 0.457 nan 8.290 nan 0.000 0.537 212 K N 0.832 121.237 120.400 0.008 0.000 2.203 212 K HA 0.492 4.812 4.320 -0.000 0.000 0.251 212 K C -2.594 174.011 176.600 0.008 0.000 0.944 212 K CA -1.995 54.295 56.287 0.006 0.000 0.829 212 K CB 2.499 34.998 32.500 -0.001 0.000 1.125 212 K HN 0.031 nan 8.250 nan 0.000 0.430 213 P HA 0.086 nan 4.420 nan 0.000 0.268 213 P C -0.556 176.739 177.300 -0.009 0.000 1.205 213 P CA -0.281 62.822 63.100 0.004 0.000 0.771 213 P CB 0.598 32.299 31.700 0.002 0.000 0.858 214 V N 4.912 124.815 119.914 -0.018 0.000 2.447 214 V HA 0.290 4.410 4.120 -0.000 0.000 0.292 214 V C 0.565 176.607 176.094 -0.086 0.000 1.021 214 V CA -0.651 61.623 62.300 -0.043 0.000 0.850 214 V CB 1.353 33.152 31.823 -0.040 0.000 1.005 214 V HN 0.419 nan 8.190 nan 0.000 0.426 215 R N 5.053 125.499 120.500 -0.088 0.000 2.248 215 R HA 0.506 4.846 4.340 -0.000 0.000 0.337 215 R C -0.552 175.628 176.300 -0.200 0.000 1.085 215 R CA -0.094 55.931 56.100 -0.125 0.000 0.934 215 R CB 0.568 30.828 30.300 -0.067 0.000 1.034 215 R HN 0.597 nan 8.270 nan 0.000 0.465 216 I N 2.147 122.478 120.570 -0.398 0.000 2.365 216 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 216 I C 0.279 176.090 176.117 -0.510 0.000 1.004 216 I CA -0.362 60.606 61.300 -0.554 0.000 1.311 216 I CB 1.615 38.985 38.000 -1.050 0.000 1.401 216 I HN 0.567 nan 8.210 nan 0.000 0.491 217 A N 6.497 129.159 122.820 -0.262 0.000 2.310 217 A HA 0.369 4.689 4.320 -0.000 0.000 0.304 217 A C -1.143 176.473 177.584 0.053 0.000 1.231 217 A CA -0.367 51.619 52.037 -0.085 0.000 0.799 217 A CB 0.411 19.385 19.000 -0.042 0.000 1.162 217 A HN 0.585 nan 8.150 nan 0.000 0.486 218 Y N 3.255 123.584 120.300 0.047 0.000 2.676 218 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 218 Y C 0.350 176.361 175.900 0.185 0.000 1.057 218 Y CA -1.301 56.899 58.100 0.166 0.000 1.314 218 Y CB 0.115 38.831 38.460 0.428 0.000 1.164 218 Y HN 0.780 nan 8.280 nan 0.000 0.509 219 A N 4.573 127.388 122.820 -0.007 0.000 2.309 219 A HA 0.357 4.676 4.320 -0.000 0.000 0.298 219 A C -0.124 177.386 177.584 -0.123 0.000 1.165 219 A CA -0.658 51.373 52.037 -0.009 0.000 0.821 219 A CB 0.266 19.356 19.000 0.149 0.000 1.102 219 A HN 0.697 nan 8.150 nan 0.000 0.500 220 D N 1.190 121.536 120.400 -0.090 0.000 2.371 220 D HA 0.270 4.910 4.640 -0.000 0.000 0.242 220 D C 0.421 176.721 176.300 0.001 0.000 1.218 220 D CA 0.311 54.239 54.000 -0.119 0.000 0.945 220 D CB 0.668 41.418 40.800 -0.083 0.000 1.137 220 D HN 0.428 nan 8.370 nan 0.000 0.464 221 S N 0.074 115.712 115.700 -0.104 0.000 2.558 221 S HA 0.145 4.615 4.470 -0.000 0.000 0.291 221 S C 0.216 174.768 174.600 -0.081 0.000 1.306 221 S CA -0.088 58.033 58.200 -0.131 0.000 1.056 221 S CB 0.154 62.969 63.200 -0.641 0.000 0.836 221 S HN 0.263 nan 8.310 nan 0.000 0.504 226 A N 1.397 124.154 122.820 -0.105 0.000 3.355 226 A HA 0.639 4.959 4.320 -0.000 0.000 0.290 226 A C -2.915 174.172 177.584 -0.828 0.000 0.973 226 A CA -1.343 50.228 52.037 -0.778 0.000 0.933 226 A CB 0.274 19.027 19.000 -0.412 0.000 1.138 226 A HN 0.563 nan 8.150 nan 0.000 0.490 227 P HA 0.204 nan 4.420 nan 0.000 0.269 227 P C 1.035 178.395 177.300 0.100 0.000 1.263 227 P CA 1.675 64.721 63.100 -0.090 0.000 0.813 227 P CB 0.387 32.189 31.700 0.170 0.000 0.868 228 G N 2.842 111.693 108.800 0.084 0.000 2.155 228 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 228 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 228 G C -0.052 175.002 174.900 0.258 0.000 0.983 228 G CA -0.238 44.968 45.100 0.177 0.000 0.676 228 G HN 0.396 nan 8.290 nan 0.000 0.528 229 Y N 0.478 120.742 120.300 -0.061 0.000 2.411 229 Y HA 0.390 4.940 4.550 -0.000 0.000 0.333 229 Y C 1.048 176.904 175.900 -0.073 0.000 1.186 229 Y CA -1.271 56.731 58.100 -0.164 0.000 1.381 229 Y CB 0.605 38.795 38.460 -0.450 0.000 1.273 229 Y HN 0.355 nan 8.280 nan 0.000 0.546 230 Q N 3.460 123.358 119.800 0.164 0.000 2.286 230 Q HA 0.159 4.499 4.340 -0.000 0.000 0.265 230 Q C -0.011 176.032 176.000 0.072 0.000 1.080 230 Q CA 0.012 55.868 55.803 0.089 0.000 0.906 230 Q CB 0.326 29.116 28.738 0.087 0.000 1.227 230 Q HN 0.865 nan 8.270 nan 0.000 0.409 231 L N 2.650 123.866 121.223 -0.013 0.000 2.168 231 L HA 0.043 4.383 4.340 -0.000 0.000 0.203 231 L C 0.576 177.431 176.870 -0.025 0.000 1.078 231 L CA 0.547 55.356 54.840 -0.052 0.000 0.780 231 L CB 0.036 41.957 42.059 -0.230 0.000 0.939 231 L HN 0.613 nan 8.230 nan 0.000 0.451 232 Q N 0.224 120.005 119.800 -0.032 0.000 2.243 232 Q HA 0.384 4.724 4.340 -0.000 0.000 0.252 232 Q C 0.646 176.643 176.000 -0.004 0.000 0.909 232 Q CA 0.129 55.922 55.803 -0.017 0.000 0.922 232 Q CB 1.367 30.089 28.738 -0.026 0.000 1.215 232 Q HN 0.330 nan 8.270 nan 0.000 0.427 233 G N 2.715 111.512 108.800 -0.005 0.000 2.305 233 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.287 233 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.287 233 G C -0.127 174.772 174.900 -0.001 0.000 1.036 233 G CA 0.152 45.248 45.100 -0.008 0.000 0.887 233 G HN 0.629 nan 8.290 nan 0.000 0.505 234 N N 0.638 119.346 118.700 0.013 0.000 2.405 234 N HA 0.237 4.977 4.740 -0.000 0.000 0.260 234 N C -0.256 175.264 175.510 0.018 0.000 1.152 234 N CA -1.688 51.381 53.050 0.031 0.000 0.948 234 N CB 1.366 39.901 38.487 0.079 0.000 1.111 234 N HN 0.119 nan 8.380 nan 0.000 0.485 235 P HA -0.085 nan 4.420 nan 0.000 0.218 235 P C 0.812 178.100 177.300 -0.021 0.000 1.149 235 P CA 0.923 64.013 63.100 -0.016 0.000 0.817 235 P CB 0.475 32.163 31.700 -0.020 0.000 0.785 236 R N -2.017 118.466 120.500 -0.029 0.000 2.276 236 R HA 0.024 4.364 4.340 -0.000 0.000 0.203 236 R C 0.288 176.578 176.300 -0.017 0.000 1.017 236 R CA 0.509 56.571 56.100 -0.064 0.000 1.010 236 R CB -0.487 29.730 30.300 -0.138 0.000 0.900 236 R HN 0.266 nan 8.270 nan 0.000 0.469 237 Y N 0.056 120.302 120.300 -0.090 0.000 2.542 237 Y HA 0.312 4.862 4.550 -0.000 0.000 0.316 237 Y C -2.261 173.615 175.900 -0.040 0.000 1.107 237 Y CA -3.464 54.608 58.100 -0.047 0.000 1.233 237 Y CB 1.252 39.708 38.460 -0.007 0.000 1.111 237 Y HN -0.122 nan 8.280 nan 0.000 0.613 238 P HA -0.101 nan 4.420 nan 0.000 0.218 238 P C 0.713 177.886 177.300 -0.212 0.000 1.149 238 P CA 1.758 64.785 63.100 -0.121 0.000 0.817 238 P CB 0.268 31.794 31.700 -0.291 0.000 0.785 239 H N -1.586 117.608 119.070 0.205 0.000 2.524 239 H HA 0.209 4.765 4.556 -0.000 0.000 0.299 239 H C 1.640 176.970 175.328 0.004 0.000 1.074 239 H CA -0.290 55.831 56.048 0.122 0.000 1.115 239 H CB -0.458 29.387 29.762 0.138 0.000 1.522 239 H HN 0.121 nan 8.280 nan 0.000 0.543 240 L N 0.282 121.383 121.223 -0.203 0.000 2.013 240 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 240 L C 1.895 178.728 176.870 -0.062 0.000 1.073 240 L CA 1.562 56.022 54.840 -0.633 0.000 0.753 240 L CB -0.213 41.496 42.059 -0.583 0.000 0.890 240 L HN 0.185 nan 8.230 nan 0.000 0.432 241 I N -0.338 120.271 120.570 0.064 0.000 2.179 241 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 241 I C 2.410 178.568 176.117 0.069 0.000 1.088 241 I CA 1.566 62.972 61.300 0.176 0.000 1.357 241 I CB -0.385 37.735 38.000 0.201 0.000 1.051 241 I HN 0.333 nan 8.210 nan 0.000 0.409 242 E N 0.722 120.964 120.200 0.071 0.000 2.110 242 E HA -0.237 4.112 4.350 -0.000 0.000 0.193 242 E C 1.694 178.271 176.600 -0.038 0.000 0.988 242 E CA 1.390 57.808 56.400 0.029 0.000 0.804 242 E CB -0.078 29.656 29.700 0.057 0.000 0.745 242 E HN 0.435 nan 8.360 nan 0.000 0.458 243 D N -0.154 120.233 120.400 -0.021 0.000 2.097 243 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 243 D C 1.674 177.810 176.300 -0.273 0.000 0.984 243 D CA 0.999 54.951 54.000 -0.080 0.000 0.826 243 D CB -0.327 40.487 40.800 0.025 0.000 0.973 243 D HN 0.196 nan 8.370 nan 0.000 0.460 244 Y N 1.246 121.267 120.300 -0.465 0.000 2.128 244 Y HA -0.148 4.401 4.550 -0.000 0.000 0.284 244 Y C 2.551 177.674 175.900 -1.294 0.000 1.154 244 Y CA 1.375 58.912 58.100 -0.938 0.000 1.149 244 Y CB -0.017 37.701 38.460 -1.237 0.000 0.976 244 Y HN -0.091 nan 8.280 nan 0.000 0.505 245 R N -0.361 119.779 120.500 -0.600 0.000 2.081 245 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 245 R C 2.362 178.519 176.300 -0.237 0.000 1.131 245 R CA 1.567 57.464 56.100 -0.339 0.000 0.960 245 R CB -0.405 29.861 30.300 -0.057 0.000 0.856 245 R HN 0.316 nan 8.270 nan 0.000 0.436 246 R N 0.530 120.904 120.500 -0.211 0.000 2.096 246 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 246 R C 2.084 178.284 176.300 -0.166 0.000 1.127 246 R CA 1.703 57.723 56.100 -0.134 0.000 0.968 246 R CB -0.012 30.231 30.300 -0.096 0.000 0.861 246 R HN 0.055 nan 8.270 nan 0.000 0.440 247 S N 0.210 115.723 115.700 -0.312 0.000 2.383 247 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 247 S C 1.432 175.918 174.600 -0.191 0.000 1.026 247 S CA 1.021 59.047 58.200 -0.290 0.000 0.981 247 S CB -0.232 62.710 63.200 -0.431 0.000 0.818 247 S HN 0.252 nan 8.310 nan 0.000 0.472 248 F N 2.093 121.966 119.950 -0.127 0.000 2.126 248 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 248 F C 2.571 178.321 175.800 -0.084 0.000 1.096 248 F CA 0.310 58.234 58.000 -0.126 0.000 1.255 248 F CB -1.376 37.547 39.000 -0.128 0.000 0.997 248 F HN 0.187 nan 8.300 nan 0.000 0.479 249 A N -0.525 122.352 122.820 0.095 0.000 1.930 249 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 249 A C 2.292 179.890 177.584 0.023 0.000 1.175 249 A CA 2.156 54.222 52.037 0.049 0.000 0.627 249 A CB -1.284 17.730 19.000 0.024 0.000 0.815 249 A HN 0.354 nan 8.150 nan 0.000 0.443 250 T N -0.361 114.195 114.554 0.003 0.000 2.737 250 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 250 T C 1.911 176.607 174.700 -0.007 0.000 1.038 250 T CA 1.612 63.712 62.100 0.001 0.000 1.144 250 T CB -0.401 68.467 68.868 -0.001 0.000 0.866 250 T HN 0.144 nan 8.240 nan 0.000 0.434 251 V N 1.724 121.643 119.914 0.008 0.000 2.295 251 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 251 V C 2.599 178.711 176.094 0.030 0.000 1.049 251 V CA 1.906 64.222 62.300 0.026 0.000 1.024 251 V CB -0.641 31.218 31.823 0.061 0.000 0.648 251 V HN 0.398 nan 8.190 nan 0.000 0.447 252 R N 0.581 121.101 120.500 0.034 0.000 2.127 252 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 252 R C 1.851 178.158 176.300 0.012 0.000 1.134 252 R CA 1.816 57.932 56.100 0.027 0.000 0.975 252 R CB -0.289 30.027 30.300 0.027 0.000 0.865 252 R HN 0.496 nan 8.270 nan 0.000 0.447 253 A N 0.622 123.443 122.820 0.001 0.000 2.308 253 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 253 A C 0.653 178.218 177.584 -0.031 0.000 1.216 253 A CA -0.371 51.662 52.037 -0.007 0.000 0.864 253 A CB 0.081 19.082 19.000 0.002 0.000 0.902 253 A HN 0.190 nan 8.150 nan 0.000 0.499 254 L N 1.556 122.740 121.223 -0.065 0.000 2.483 254 L HA 0.174 4.514 4.340 -0.000 0.000 0.275 254 L C -1.842 174.981 176.870 -0.078 0.000 1.220 254 L CA -1.507 53.249 54.840 -0.140 0.000 0.833 254 L CB 0.132 42.077 42.059 -0.190 0.000 1.102 254 L HN 0.156 nan 8.230 nan 0.000 0.490 255 P HA -0.014 nan 4.420 nan 0.000 0.270 255 P C -0.656 176.614 177.300 -0.051 0.000 1.242 255 P CA -0.127 62.953 63.100 -0.034 0.000 0.768 255 P CB 0.620 32.317 31.700 -0.004 0.000 0.820 256 c N 4.610 123.187 118.600 -0.039 0.000 3.392 256 c HA 0.142 4.712 4.570 -0.000 0.000 0.217 256 c C 1.207 175.281 174.090 -0.026 0.000 1.222 256 c CA -0.466 55.841 56.329 -0.037 0.000 1.200 256 c CB -0.818 41.681 42.510 -0.017 0.000 1.818 256 c HN 0.523 nan 8.230 nan 0.000 0.586 257 D N 0.839 121.217 120.400 -0.038 0.000 2.144 257 D HA 0.015 4.655 4.640 -0.000 0.000 0.200 257 D C 0.659 176.952 176.300 -0.011 0.000 0.978 257 D CA 1.472 55.456 54.000 -0.027 0.000 0.833 257 D CB 0.476 41.255 40.800 -0.034 0.000 0.961 257 D HN 0.421 nan 8.370 nan 0.000 0.470 258 V N 1.564 121.469 119.914 -0.015 0.000 2.525 258 V HA 0.229 4.349 4.120 -0.000 0.000 0.299 258 V C -0.602 175.524 176.094 0.052 0.000 1.034 258 V CA -0.986 61.344 62.300 0.051 0.000 0.863 258 V CB 2.481 34.349 31.823 0.075 0.000 0.999 258 V HN -0.074 nan 8.190 nan 0.000 0.423 259 L N 6.681 127.981 121.223 0.128 0.000 2.307 259 L HA 0.757 5.097 4.340 -0.000 0.000 0.282 259 L C -0.896 176.097 176.870 0.205 0.000 1.051 259 L CA 0.330 55.235 54.840 0.109 0.000 0.804 259 L CB 1.120 43.220 42.059 0.069 0.000 1.197 259 L HN 0.572 nan 8.230 nan 0.000 0.431 260 L N 3.811 125.083 121.223 0.082 0.000 2.354 260 L HA 0.801 5.141 4.340 -0.000 0.000 0.264 260 L C -0.329 176.609 176.870 0.114 0.000 1.008 260 L CA -0.514 54.320 54.840 -0.011 0.000 0.819 260 L CB 2.449 44.449 42.059 -0.100 0.000 1.339 260 L HN 0.765 nan 8.230 nan 0.000 0.420 261 T N -2.468 112.113 114.554 0.046 0.000 2.906 261 T HA 0.456 4.806 4.350 -0.000 0.000 0.295 261 T C -2.460 172.300 174.700 0.100 0.000 1.061 261 T CA -1.970 60.109 62.100 -0.035 0.000 1.000 261 T CB 2.165 70.907 68.868 -0.210 0.000 1.103 261 T HN 0.195 nan 8.240 nan 0.000 0.486 262 P HA -0.106 nan 4.420 nan 0.000 0.216 262 P C 0.268 177.476 177.300 -0.154 0.000 1.153 262 P CA 1.195 64.257 63.100 -0.063 0.000 0.858 262 P CB -0.070 31.338 31.700 -0.487 0.000 0.789 263 H N -0.898 118.182 119.070 0.017 0.000 2.690 263 H HA 0.132 4.688 4.556 -0.000 0.000 0.289 263 H C -1.373 173.907 175.328 -0.080 0.000 1.089 263 H CA -1.818 54.193 56.048 -0.062 0.000 1.299 263 H CB 0.915 30.640 29.762 -0.062 0.000 1.405 263 H HN 0.123 nan 8.280 nan 0.000 0.463 264 P HA -0.147 nan 4.420 nan 0.000 0.218 264 P C 1.651 178.920 177.300 -0.052 0.000 1.148 264 P CA 1.146 64.121 63.100 -0.209 0.000 0.822 264 P CB 0.076 31.335 31.700 -0.735 0.000 0.784 265 G N 0.660 109.454 108.800 -0.010 0.000 2.450 265 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 265 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 265 G C 1.803 176.736 174.900 0.056 0.000 1.130 265 G CA 0.967 46.088 45.100 0.035 0.000 0.760 265 G HN 0.377 nan 8.290 nan 0.000 0.557 266 A N 0.904 123.764 122.820 0.068 0.000 1.972 266 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 266 A C 2.446 180.028 177.584 -0.003 0.000 1.169 266 A CA 2.240 54.329 52.037 0.088 0.000 0.635 266 A CB -0.329 18.752 19.000 0.135 0.000 0.810 266 A HN 0.765 nan 8.150 nan 0.000 0.446 267 S N -1.929 113.733 115.700 -0.064 0.000 2.568 267 S HA 0.226 4.696 4.470 -0.000 0.000 0.232 267 S C 0.309 174.944 174.600 0.059 0.000 0.975 267 S CA 0.171 58.337 58.200 -0.056 0.000 0.949 267 S CB -0.173 62.998 63.200 -0.049 0.000 0.829 267 S HN 0.464 nan 8.310 nan 0.000 0.479 268 N N 0.027 118.753 118.700 0.042 0.000 2.776 268 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 268 N C -1.130 174.342 175.510 -0.064 0.000 1.111 268 N CA 0.834 53.878 53.050 -0.011 0.000 0.711 268 N CB -2.160 36.299 38.487 -0.046 0.000 1.065 268 N HN 0.678 nan 8.380 nan 0.000 0.556 269 W N 0.642 121.857 121.300 -0.142 0.000 2.251 269 W HA 0.389 5.049 4.660 -0.000 0.000 0.329 269 W C 0.647 177.032 176.519 -0.224 0.000 1.234 269 W CA 0.091 57.326 57.345 -0.184 0.000 1.228 269 W CB 0.671 29.950 29.460 -0.302 0.000 1.135 269 W HN -0.017 nan 8.180 nan 0.000 0.576 270 D N 1.904 122.351 120.400 0.078 0.000 2.375 270 D HA 0.101 4.741 4.640 -0.000 0.000 0.259 270 D C 0.182 176.610 176.300 0.213 0.000 1.235 270 D CA -0.540 53.498 54.000 0.063 0.000 0.924 270 D CB 0.226 41.048 40.800 0.037 0.000 1.143 270 D HN 0.216 nan 8.370 nan 0.000 0.529 271 Y N 1.721 122.150 120.300 0.216 0.000 2.403 271 Y HA 0.018 4.567 4.550 -0.000 0.000 0.291 271 Y C 2.287 178.270 175.900 0.137 0.000 1.143 271 Y CA 0.949 59.164 58.100 0.192 0.000 1.257 271 Y CB -0.582 37.959 38.460 0.134 0.000 0.984 271 Y HN 0.530 nan 8.280 nan 0.000 0.550 272 A N -0.580 122.390 122.820 0.250 0.000 2.238 272 A HA 0.337 4.657 4.320 -0.000 0.000 0.208 272 A C 2.080 179.741 177.584 0.128 0.000 1.177 272 A CA 0.751 52.887 52.037 0.165 0.000 0.804 272 A CB -0.647 18.429 19.000 0.127 0.000 0.823 272 A HN 0.242 nan 8.150 nan 0.000 0.482 273 A N -1.039 121.861 122.820 0.133 0.000 2.337 273 A HA 0.473 4.793 4.320 -0.000 0.000 0.227 273 A C 1.688 179.321 177.584 0.082 0.000 1.259 273 A CA 1.037 53.126 52.037 0.086 0.000 0.870 273 A CB -1.160 17.874 19.000 0.057 0.000 0.927 273 A HN 1.679 nan 8.150 nan 0.000 0.497 274 G N 0.164 109.030 108.800 0.109 0.000 2.665 274 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.326 274 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.326 274 G C 1.495 176.442 174.900 0.077 0.000 1.231 274 G CA 1.203 46.359 45.100 0.092 0.000 0.992 274 G HN 1.519 nan 8.290 nan 0.000 0.549 275 A N -0.195 122.652 122.820 0.045 0.000 2.172 275 A HA 0.315 4.635 4.320 -0.000 0.000 0.216 275 A C 1.699 179.284 177.584 0.002 0.000 1.154 275 A CA 1.980 54.031 52.037 0.024 0.000 0.701 275 A CB -0.141 18.866 19.000 0.012 0.000 0.789 275 A HN 0.514 nan 8.150 nan 0.000 0.465 290 G N 0.079 108.480 108.800 -0.666 0.000 3.233 290 G HA2 0.451 4.411 3.960 -0.000 0.000 0.234 290 G HA3 0.451 4.411 3.960 -0.000 0.000 0.234 290 G C 1.186 175.582 174.900 -0.839 0.000 1.137 290 G CA 1.287 45.396 45.100 -1.651 0.000 0.763 290 G HN 1.030 nan 8.290 nan 0.000 0.549 291 A N 1.515 124.062 122.820 -0.454 0.000 1.902 291 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 291 A C 2.074 179.499 177.584 -0.265 0.000 1.181 291 A CA 1.335 53.204 52.037 -0.280 0.000 0.623 291 A CB -0.169 18.728 19.000 -0.172 0.000 0.818 291 A HN 0.334 nan 8.150 nan 0.000 0.443 292 K N -0.002 120.228 120.400 -0.284 0.000 2.417 292 K HA 0.382 4.701 4.320 -0.000 0.000 0.196 292 K C 0.499 176.961 176.600 -0.230 0.000 1.023 292 K CA 0.172 56.335 56.287 -0.206 0.000 1.122 292 K CB -0.003 32.408 32.500 -0.149 0.000 0.850 292 K HN 0.428 nan 8.250 nan 0.000 0.521 293 A N 1.709 124.304 122.820 -0.375 0.000 2.540 293 A HA 0.065 4.385 4.320 -0.000 0.000 0.239 293 A C 0.294 177.803 177.584 -0.125 0.000 1.061 293 A CA -0.087 51.755 52.037 -0.325 0.000 0.758 293 A CB -0.049 18.655 19.000 -0.494 0.000 0.991 293 A HN 0.264 nan 8.150 nan 0.000 0.502 294 L N 1.871 123.067 121.223 -0.044 0.000 2.473 294 L HA 0.228 4.568 4.340 -0.000 0.000 0.268 294 L C 1.483 178.369 176.870 0.026 0.000 1.215 294 L CA -0.163 54.681 54.840 0.007 0.000 0.823 294 L CB 0.281 42.374 42.059 0.056 0.000 1.099 294 L HN 0.926 nan 8.230 nan 0.000 0.483 295 T N -2.686 111.889 114.554 0.034 0.000 2.828 295 T HA 0.074 4.424 4.350 -0.000 0.000 0.290 295 T C 1.198 175.951 174.700 0.089 0.000 1.019 295 T CA -0.915 61.211 62.100 0.043 0.000 1.031 295 T CB 0.997 69.882 68.868 0.027 0.000 1.001 295 T HN 0.658 nan 8.240 nan 0.000 0.531 296 c N 0.937 119.589 118.600 0.086 0.000 2.413 296 c HA -0.040 4.530 4.570 -0.000 0.000 0.277 296 c C 2.849 177.017 174.090 0.129 0.000 1.265 296 c CA 0.601 57.014 56.329 0.139 0.000 1.752 296 c CB -1.233 41.328 42.510 0.085 0.000 1.998 296 c HN 0.989 nan 8.230 nan 0.000 0.489 297 K N 0.980 121.422 120.400 0.070 0.000 2.057 297 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 297 K C 2.257 178.881 176.600 0.039 0.000 1.049 297 K CA 1.646 57.958 56.287 0.041 0.000 0.931 297 K CB -0.287 32.226 32.500 0.022 0.000 0.714 297 K HN 0.493 nan 8.250 nan 0.000 0.440 298 A N 0.404 123.259 122.820 0.059 0.000 1.929 298 A HA -0.169 4.150 4.320 -0.000 0.000 0.216 298 A C 2.024 179.666 177.584 0.097 0.000 1.176 298 A CA 1.053 53.122 52.037 0.053 0.000 0.628 298 A CB -0.640 18.389 19.000 0.049 0.000 0.816 298 A HN 0.405 nan 8.150 nan 0.000 0.444 299 Y N 0.949 121.248 120.300 -0.002 0.000 2.145 299 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 299 Y C 2.600 178.494 175.900 -0.011 0.000 1.145 299 Y CA 1.111 59.215 58.100 0.007 0.000 1.148 299 Y CB -0.817 37.661 38.460 0.030 0.000 0.981 299 Y HN 0.292 nan 8.280 nan 0.000 0.507 300 A N -0.145 122.601 122.820 -0.124 0.000 1.902 300 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 300 A C 2.023 179.435 177.584 -0.286 0.000 1.181 300 A CA 2.019 53.921 52.037 -0.226 0.000 0.623 300 A CB -1.214 17.755 19.000 -0.051 0.000 0.818 300 A HN 0.593 nan 8.150 nan 0.000 0.443 301 D N -0.420 119.881 120.400 -0.164 0.000 2.097 301 D HA -0.051 4.589 4.640 -0.000 0.000 0.195 301 D C 2.034 178.217 176.300 -0.195 0.000 0.989 301 D CA 1.667 55.565 54.000 -0.169 0.000 0.827 301 D CB -0.172 40.578 40.800 -0.082 0.000 0.966 301 D HN 0.349 nan 8.370 nan 0.000 0.456 302 A N 0.401 123.141 122.820 -0.134 0.000 1.902 302 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 302 A C 2.363 179.844 177.584 -0.171 0.000 1.181 302 A CA 2.111 54.087 52.037 -0.101 0.000 0.623 302 A CB -1.086 17.909 19.000 -0.008 0.000 0.818 302 A HN 0.342 nan 8.150 nan 0.000 0.443 303 A N -0.373 122.274 122.820 -0.288 0.000 1.902 303 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 303 A C 2.026 179.287 177.584 -0.538 0.000 1.181 303 A CA 1.878 53.716 52.037 -0.331 0.000 0.623 303 A CB -0.516 18.252 19.000 -0.387 0.000 0.818 303 A HN 0.675 nan 8.150 nan 0.000 0.443 304 E N -0.801 118.829 120.200 -0.951 0.000 2.072 304 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 304 E C 2.139 178.552 176.600 -0.312 0.000 0.985 304 E CA 1.105 56.883 56.400 -1.036 0.000 0.801 304 E CB -0.094 29.037 29.700 -0.949 0.000 0.750 304 E HN 0.544 nan 8.360 nan 0.000 0.452 305 Q N 0.719 120.383 119.800 -0.227 0.000 2.050 305 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 305 Q C 2.082 178.048 176.000 -0.057 0.000 0.980 305 Q CA 1.354 57.096 55.803 -0.103 0.000 0.840 305 Q CB -0.196 28.489 28.738 -0.087 0.000 0.898 305 Q HN 0.300 nan 8.270 nan 0.000 0.424 306 K N -0.230 120.137 120.400 -0.056 0.000 2.057 306 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 306 K C 2.023 178.629 176.600 0.011 0.000 1.049 306 K CA 1.054 57.331 56.287 -0.018 0.000 0.931 306 K CB -0.308 32.191 32.500 -0.002 0.000 0.714 306 K HN 0.072 nan 8.250 nan 0.000 0.440 307 F N 2.688 122.571 119.950 -0.112 0.000 2.102 307 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 307 F C 1.719 177.479 175.800 -0.066 0.000 1.105 307 F CA 1.661 59.615 58.000 -0.076 0.000 1.239 307 F CB -0.054 38.973 39.000 0.044 0.000 0.991 307 F HN 0.025 nan 8.300 nan 0.000 0.474 308 D N -0.113 120.353 120.400 0.110 0.000 2.144 308 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 308 D C 2.460 178.722 176.300 -0.064 0.000 0.984 308 D CA 1.411 55.426 54.000 0.026 0.000 0.834 308 D CB -1.046 39.780 40.800 0.044 0.000 0.955 308 D HN 0.438 nan 8.370 nan 0.000 0.465 309 G N 0.451 109.214 108.800 -0.063 0.000 2.418 309 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 309 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 309 G C 1.481 176.315 174.900 -0.111 0.000 1.158 309 G CA 0.706 45.764 45.100 -0.071 0.000 0.771 309 G HN 0.303 nan 8.290 nan 0.000 0.545 310 Q N -0.328 119.372 119.800 -0.167 0.000 2.119 310 Q HA 0.036 4.376 4.340 -0.000 0.000 0.201 310 Q C 2.565 178.411 176.000 -0.256 0.000 0.972 310 Q CA 0.741 56.415 55.803 -0.215 0.000 0.847 310 Q CB -0.193 28.374 28.738 -0.285 0.000 0.903 310 Q HN 0.497 nan 8.270 nan 0.000 0.433 311 L N 0.118 121.139 121.223 -0.336 0.000 2.042 311 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 311 L C 2.555 179.336 176.870 -0.148 0.000 1.076 311 L CA 1.171 55.846 54.840 -0.276 0.000 0.749 311 L CB -0.570 41.335 42.059 -0.256 0.000 0.893 311 L HN 0.305 nan 8.230 nan 0.000 0.432 312 A N -0.074 122.678 122.820 -0.113 0.000 1.898 312 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 312 A C 2.302 179.847 177.584 -0.065 0.000 1.181 312 A CA 1.595 53.589 52.037 -0.070 0.000 0.620 312 A CB -0.327 18.642 19.000 -0.052 0.000 0.819 312 A HN 0.308 nan 8.150 nan 0.000 0.442 313 K N -0.521 119.834 120.400 -0.075 0.000 2.097 313 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 313 K C 2.103 178.668 176.600 -0.059 0.000 1.049 313 K CA 1.542 57.793 56.287 -0.061 0.000 0.933 313 K CB -0.108 32.355 32.500 -0.062 0.000 0.717 313 K HN 0.722 nan 8.250 nan 0.000 0.442 314 E N 0.312 120.464 120.200 -0.080 0.000 2.047 314 E HA -0.150 4.199 4.350 -0.000 0.000 0.191 314 E C 1.610 178.180 176.600 -0.049 0.000 0.987 314 E CA 1.432 57.791 56.400 -0.068 0.000 0.799 314 E CB 0.134 29.777 29.700 -0.095 0.000 0.752 314 E HN 0.139 nan 8.360 nan 0.000 0.449 315 T N 0.333 114.855 114.554 -0.053 0.000 2.788 315 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 315 T C 1.713 176.397 174.700 -0.028 0.000 1.044 315 T CA 1.201 63.279 62.100 -0.037 0.000 1.139 315 T CB -0.195 68.651 68.868 -0.036 0.000 0.867 315 T HN 0.319 nan 8.240 nan 0.000 0.454 316 A N 0.814 123.616 122.820 -0.030 0.000 2.119 316 A HA 0.435 4.755 4.320 -0.000 0.000 0.216 316 A C 1.405 178.978 177.584 -0.018 0.000 1.152 316 A CA 0.843 52.867 52.037 -0.022 0.000 0.708 316 A CB -0.486 18.500 19.000 -0.023 0.000 0.805 316 A HN 0.500 nan 8.150 nan 0.000 0.460 317 G N 0.000 108.788 108.800 -0.020 0.000 5.446 317 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 317 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 317 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925