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 2oqj_1_E DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.634 176.600 0.056 0.000 1.382 1 E CA 0.000 56.420 56.400 0.034 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 V N 1.899 121.837 119.914 0.041 0.000 2.486 2 V HA 0.006 4.127 4.120 0.001 0.000 0.290 2 V C -0.398 175.746 176.094 0.084 0.000 0.991 2 V CA 1.102 63.437 62.300 0.058 0.000 1.142 2 V CB -0.739 30.985 31.823 -0.164 0.000 0.926 2 V HN 0.311 nan 8.190 nan 0.000 0.472 3 Q N 4.335 124.241 119.800 0.177 0.000 2.394 3 Q HA 0.743 5.084 4.340 0.001 0.000 0.273 3 Q C -1.433 174.667 176.000 0.167 0.000 1.089 3 Q CA -0.896 54.988 55.803 0.134 0.000 0.812 3 Q CB 2.729 31.517 28.738 0.084 0.000 1.353 3 Q HN 0.539 nan 8.270 nan 0.000 0.438 4 L N 0.749 122.043 121.223 0.119 0.000 2.354 4 L HA 0.759 5.099 4.340 0.001 0.000 0.264 4 L C -1.122 175.792 176.870 0.073 0.000 1.008 4 L CA -0.873 54.012 54.840 0.076 0.000 0.819 4 L CB 2.183 44.274 42.059 0.053 0.000 1.339 4 L HN 0.366 nan 8.230 nan 0.000 0.420 5 V N 1.339 121.286 119.914 0.056 0.000 2.610 5 V HA 0.524 4.645 4.120 0.001 0.000 0.298 5 V C -1.139 175.017 176.094 0.104 0.000 1.067 5 V CA -0.260 62.091 62.300 0.084 0.000 0.894 5 V CB 1.889 33.756 31.823 0.073 0.000 1.015 5 V HN 0.821 nan 8.190 nan 0.000 0.432 6 E N 3.978 124.261 120.200 0.140 0.000 2.277 6 E HA 0.776 5.126 4.350 0.001 0.000 0.274 6 E C -0.364 176.321 176.600 0.141 0.000 1.022 6 E CA -0.291 56.226 56.400 0.195 0.000 0.853 6 E CB 1.757 31.637 29.700 0.301 0.000 1.086 6 E HN 0.846 nan 8.360 nan 0.000 0.397 7 S N 0.004 115.778 115.700 0.124 0.000 2.588 7 S HA 0.806 5.277 4.470 0.001 0.000 0.275 7 S C 0.525 175.139 174.600 0.024 0.000 1.130 7 S CA -0.411 57.827 58.200 0.062 0.000 0.855 7 S CB 1.871 65.098 63.200 0.045 0.000 1.116 7 S HN 0.865 nan 8.310 nan 0.000 0.472 8 G N 0.011 108.803 108.800 -0.013 0.000 2.367 8 G HA2 0.112 4.072 3.960 0.001 0.000 0.181 8 G HA3 0.112 4.072 3.960 0.001 0.000 0.181 8 G C 0.590 175.436 174.900 -0.090 0.000 1.000 8 G CA 0.004 45.068 45.100 -0.059 0.000 0.693 8 G HN 1.366 nan 8.290 nan 0.000 0.480 9 G N -0.175 108.582 108.800 -0.070 0.000 2.712 9 G HA2 0.656 4.616 3.960 0.001 0.000 0.258 9 G HA3 0.656 4.616 3.960 0.001 0.000 0.258 9 G C 0.781 175.643 174.900 -0.063 0.000 1.241 9 G CA 1.322 46.376 45.100 -0.077 0.000 0.923 9 G HN 1.782 nan 8.290 nan 0.000 0.548 10 G N -1.879 106.887 108.800 -0.057 0.000 2.373 10 G HA2 0.368 4.328 3.960 0.001 0.000 0.250 10 G HA3 0.368 4.328 3.960 0.001 0.000 0.250 10 G C -1.789 173.080 174.900 -0.051 0.000 1.304 10 G CA -0.804 44.266 45.100 -0.050 0.000 0.948 10 G HN 0.812 nan 8.290 nan 0.000 0.474 11 L N 0.583 121.771 121.223 -0.058 0.000 2.296 11 L HA 0.738 5.079 4.340 0.001 0.000 0.286 11 L C 0.026 176.849 176.870 -0.078 0.000 1.023 11 L CA -0.650 54.152 54.840 -0.063 0.000 0.812 11 L CB 1.712 43.730 42.059 -0.068 0.000 1.223 11 L HN 0.495 nan 8.230 nan 0.000 0.421 12 V N 2.717 122.587 119.914 -0.074 0.000 2.656 12 V HA 0.475 4.596 4.120 0.001 0.000 0.307 12 V C -0.099 175.949 176.094 -0.076 0.000 1.051 12 V CA -1.194 61.062 62.300 -0.075 0.000 0.893 12 V CB 1.925 33.707 31.823 -0.069 0.000 0.999 12 V HN 0.563 nan 8.190 nan 0.000 0.426 13 K N 2.210 122.552 120.400 -0.097 0.000 2.154 13 K HA 0.686 5.007 4.320 0.001 0.000 0.264 13 K C 0.321 176.916 176.600 -0.008 0.000 1.008 13 K CA -0.121 56.110 56.287 -0.092 0.000 0.937 13 K CB 1.098 33.470 32.500 -0.213 0.000 1.002 13 K HN 0.919 nan 8.250 nan 0.000 0.469 14 A N 1.193 124.019 122.820 0.009 0.000 2.511 14 A HA 0.403 4.723 4.320 0.001 0.000 0.242 14 A C 1.221 178.839 177.584 0.056 0.000 1.069 14 A CA 0.761 52.818 52.037 0.033 0.000 0.763 14 A CB -0.684 18.335 19.000 0.033 0.000 1.001 14 A HN 0.904 nan 8.150 nan 0.000 0.498 15 G N 1.400 110.230 108.800 0.050 0.000 2.217 15 G HA2 -0.039 3.921 3.960 0.001 0.000 0.246 15 G HA3 -0.039 3.921 3.960 0.001 0.000 0.246 15 G C 0.974 175.904 174.900 0.049 0.000 0.990 15 G CA 0.563 45.694 45.100 0.052 0.000 0.627 15 G HN 1.889 nan 8.290 nan 0.000 0.522 16 G N -0.372 108.457 108.800 0.049 0.000 2.563 16 G HA2 0.604 4.564 3.960 0.001 0.000 0.283 16 G HA3 0.604 4.564 3.960 0.001 0.000 0.283 16 G C 0.035 174.928 174.900 -0.012 0.000 1.309 16 G CA 0.756 45.879 45.100 0.039 0.000 1.022 16 G HN 0.928 nan 8.290 nan 0.000 0.501 17 S N -1.591 114.089 115.700 -0.034 0.000 2.600 17 S HA 0.744 5.215 4.470 0.001 0.000 0.300 17 S C -1.253 173.272 174.600 -0.125 0.000 1.087 17 S CA -0.381 57.765 58.200 -0.091 0.000 0.965 17 S CB 1.835 64.987 63.200 -0.080 0.000 1.089 17 S HN 0.632 nan 8.310 nan 0.000 0.496 18 L N 1.760 122.864 121.223 -0.198 0.000 2.643 18 L HA 0.590 4.931 4.340 0.001 0.000 0.257 18 L C -2.146 174.549 176.870 -0.291 0.000 0.922 18 L CA -0.142 54.566 54.840 -0.221 0.000 0.909 18 L CB 1.308 43.224 42.059 -0.238 0.000 1.424 18 L HN 0.710 nan 8.230 nan 0.000 0.422 19 I N 4.895 125.326 120.570 -0.232 0.000 2.433 19 I HA 0.526 4.696 4.170 0.001 0.000 0.292 19 I C -0.820 175.168 176.117 -0.214 0.000 1.001 19 I CA -0.563 60.600 61.300 -0.228 0.000 1.119 19 I CB 1.665 39.583 38.000 -0.136 0.000 1.289 19 I HN 0.369 nan 8.210 nan 0.000 0.438 20 L N 5.214 126.261 121.223 -0.294 0.000 2.329 20 L HA 0.599 4.939 4.340 0.001 0.000 0.279 20 L C 0.224 177.069 176.870 -0.040 0.000 1.014 20 L CA -0.448 54.243 54.840 -0.249 0.000 0.814 20 L CB 1.816 43.549 42.059 -0.543 0.000 1.257 20 L HN 0.705 nan 8.230 nan 0.000 0.424 21 S N 1.076 116.811 115.700 0.058 0.000 2.704 21 S HA 0.719 5.189 4.470 0.001 0.000 0.305 21 S C -0.649 174.075 174.600 0.206 0.000 1.107 21 S CA -0.744 57.468 58.200 0.021 0.000 0.993 21 S CB 2.106 65.207 63.200 -0.165 0.000 1.110 21 S HN 0.812 nan 8.310 nan 0.000 0.534 22 c N 1.638 120.319 118.600 0.136 0.000 2.727 22 c HA 0.784 5.354 4.570 0.001 0.000 0.369 22 c C 0.321 174.476 174.090 0.108 0.000 1.067 22 c CA 0.234 56.637 56.329 0.122 0.000 1.273 22 c CB -0.002 42.481 42.510 -0.046 0.000 1.778 22 c HN 1.262 nan 8.230 nan 0.000 0.467 23 G N 3.352 112.236 108.800 0.140 0.000 2.491 23 G HA2 0.788 4.748 3.960 0.001 0.000 0.327 23 G HA3 0.788 4.748 3.960 0.001 0.000 0.327 23 G C -0.452 174.352 174.900 -0.160 0.000 1.189 23 G CA 0.035 45.120 45.100 -0.025 0.000 0.956 23 G HN 1.896 nan 8.290 nan 0.000 0.491 24 V N -2.576 117.141 119.914 -0.328 0.000 3.102 24 V HA 0.910 5.031 4.120 0.001 0.000 0.312 24 V C -0.262 175.669 176.094 -0.272 0.000 1.135 24 V CA -0.919 61.191 62.300 -0.316 0.000 1.022 24 V CB 1.732 33.158 31.823 -0.662 0.000 1.056 24 V HN 0.687 nan 8.190 nan 0.000 0.436 25 S N 2.043 117.657 115.700 -0.143 0.000 2.521 25 S HA 0.626 5.096 4.470 0.001 0.000 0.295 25 S C -0.072 174.546 174.600 0.031 0.000 1.098 25 S CA -0.366 57.792 58.200 -0.069 0.000 0.999 25 S CB 1.002 64.201 63.200 -0.003 0.000 1.034 25 S HN 1.060 nan 8.310 nan 0.000 0.483 26 N N 0.933 119.637 118.700 0.007 0.000 2.818 26 N HA -0.164 4.577 4.740 0.001 0.000 0.250 26 N C -0.723 174.931 175.510 0.240 0.000 1.108 26 N CA 1.615 54.723 53.050 0.097 0.000 0.745 26 N CB -1.705 36.847 38.487 0.108 0.000 1.104 26 N HN 0.665 nan 8.380 nan 0.000 0.557 27 F N -2.756 117.160 119.950 -0.056 0.000 2.799 27 F HA 0.637 5.164 4.527 0.001 0.000 0.316 27 F C -1.208 174.563 175.800 -0.048 0.000 1.155 27 F CA -1.277 56.699 58.000 -0.040 0.000 0.916 27 F CB 0.820 39.794 39.000 -0.044 0.000 1.294 27 F HN -0.300 nan 8.300 nan 0.000 0.447 28 R N 2.813 123.336 120.500 0.040 0.000 2.312 28 R HA 0.451 4.792 4.340 0.001 0.000 0.311 28 R C 1.015 177.359 176.300 0.073 0.000 1.004 28 R CA -0.306 55.748 56.100 -0.076 0.000 0.902 28 R CB 1.280 31.583 30.300 0.006 0.000 1.073 28 R HN 1.023 nan 8.270 nan 0.000 0.457 29 I N -0.334 120.170 120.570 -0.111 0.000 2.676 29 I HA -0.168 4.002 4.170 0.001 0.000 0.259 29 I C 1.680 177.884 176.117 0.144 0.000 1.194 29 I CA 1.275 62.616 61.300 0.068 0.000 1.473 29 I CB -0.199 37.748 38.000 -0.087 0.000 1.096 29 I HN 0.448 nan 8.210 nan 0.000 0.443 30 S N 1.934 117.673 115.700 0.065 0.000 2.465 30 S HA -0.057 4.414 4.470 0.001 0.000 0.241 30 S C 2.030 176.647 174.600 0.030 0.000 1.000 30 S CA 0.848 59.073 58.200 0.041 0.000 0.964 30 S CB -0.633 62.577 63.200 0.015 0.000 0.763 30 S HN 0.624 nan 8.310 nan 0.000 0.512 31 A N 0.979 123.820 122.820 0.035 0.000 2.169 31 A HA 0.214 4.534 4.320 0.001 0.000 0.212 31 A C 0.790 178.189 177.584 -0.309 0.000 1.153 31 A CA 0.072 52.017 52.037 -0.153 0.000 0.756 31 A CB -0.252 18.602 19.000 -0.244 0.000 0.813 31 A HN 0.711 nan 8.150 nan 0.000 0.471 32 H N -0.999 118.083 119.070 0.019 0.000 2.679 32 H HA 0.296 4.853 4.556 0.001 0.000 0.367 32 H C -0.675 174.634 175.328 -0.032 0.000 1.162 32 H CA -0.537 55.502 56.048 -0.014 0.000 1.181 32 H CB 1.146 30.896 29.762 -0.020 0.000 1.693 32 H HN 0.019 nan 8.280 nan 0.000 0.538 33 T N 3.744 118.339 114.554 0.068 0.000 2.870 33 T HA 0.138 4.489 4.350 0.001 0.000 0.300 33 T C 0.631 175.285 174.700 -0.077 0.000 0.989 33 T CA -0.327 61.776 62.100 0.006 0.000 1.139 33 T CB 0.049 68.919 68.868 0.003 0.000 0.920 33 T HN 0.189 nan 8.240 nan 0.000 0.537 34 M N 3.940 123.481 119.600 -0.099 0.000 2.404 34 M HA 0.428 4.908 4.480 0.001 0.000 0.338 34 M C 0.094 176.241 176.300 -0.256 0.000 1.150 34 M CA -0.685 54.483 55.300 -0.221 0.000 1.016 34 M CB 1.340 33.827 32.600 -0.188 0.000 1.672 34 M HN 0.505 nan 8.290 nan 0.000 0.448 35 N N 1.381 119.824 118.700 -0.428 0.000 2.240 35 N HA 0.452 5.193 4.740 0.001 0.000 0.302 35 N C -1.761 173.524 175.510 -0.375 0.000 1.106 35 N CA -0.410 52.463 53.050 -0.294 0.000 0.778 35 N CB 2.109 40.398 38.487 -0.329 0.000 1.431 35 N HN 0.570 nan 8.380 nan 0.000 0.479 36 W N 1.088 122.356 121.300 -0.052 0.000 2.429 36 W HA 0.537 5.198 4.660 0.001 0.000 0.314 36 W C -0.267 176.289 176.519 0.062 0.000 1.062 36 W CA -0.539 56.827 57.345 0.036 0.000 1.211 36 W CB 1.301 30.811 29.460 0.085 0.000 1.305 36 W HN 0.008 nan 8.180 nan 0.000 0.476 37 V N 4.154 124.339 119.914 0.451 0.000 2.823 37 V HA 0.643 4.763 4.120 0.001 0.000 0.312 37 V C -0.325 176.024 176.094 0.425 0.000 1.072 37 V CA -1.452 61.116 62.300 0.447 0.000 0.937 37 V CB 2.011 34.192 31.823 0.597 0.000 1.013 37 V HN 0.558 nan 8.190 nan 0.000 0.430 38 R N 2.460 123.085 120.500 0.207 0.000 2.628 38 R HA 0.742 5.082 4.340 0.001 0.000 0.288 38 R C -0.869 175.487 176.300 0.094 0.000 0.980 38 R CA -0.927 55.124 56.100 -0.081 0.000 0.891 38 R CB 2.264 32.135 30.300 -0.714 0.000 1.188 38 R HN 0.669 nan 8.270 nan 0.000 0.450 39 R N 3.107 123.691 120.500 0.140 0.000 2.229 39 R HA 0.246 4.587 4.340 0.001 0.000 0.332 39 R C 0.121 176.443 176.300 0.037 0.000 0.989 39 R CA -0.628 55.563 56.100 0.152 0.000 0.842 39 R CB 1.223 31.693 30.300 0.284 0.000 1.119 39 R HN 0.651 nan 8.270 nan 0.000 0.456 40 V N 2.823 122.754 119.914 0.028 0.000 3.133 40 V HA 0.362 4.483 4.120 0.001 0.000 0.305 40 V C -1.848 174.263 176.094 0.029 0.000 1.084 40 V CA -1.469 60.842 62.300 0.018 0.000 1.089 40 V CB 1.026 32.861 31.823 0.021 0.000 1.073 40 V HN 0.694 nan 8.190 nan 0.000 0.477 41 P HA 0.006 nan 4.420 nan 0.000 0.219 41 P C 1.638 178.952 177.300 0.023 0.000 1.146 41 P CA 1.744 64.860 63.100 0.026 0.000 0.808 41 P CB -0.154 31.560 31.700 0.024 0.000 0.779 42 G N -1.075 107.738 108.800 0.023 0.000 2.462 42 G HA2 -0.024 3.937 3.960 0.001 0.000 0.220 42 G HA3 -0.024 3.937 3.960 0.001 0.000 0.220 42 G C 1.289 176.200 174.900 0.019 0.000 1.121 42 G CA 1.183 46.295 45.100 0.020 0.000 0.758 42 G HN 0.462 nan 8.290 nan 0.000 0.559 43 G N -1.802 107.012 108.800 0.023 0.000 2.428 43 G HA2 0.075 4.035 3.960 0.001 0.000 0.199 43 G HA3 0.075 4.035 3.960 0.001 0.000 0.199 43 G C 0.741 175.654 174.900 0.021 0.000 1.005 43 G CA 0.203 45.315 45.100 0.020 0.000 0.671 43 G HN 1.091 nan 8.290 nan 0.000 0.485 44 G N -0.032 108.784 108.800 0.026 0.000 2.562 44 G HA2 0.637 4.597 3.960 0.001 0.000 0.275 44 G HA3 0.637 4.597 3.960 0.001 0.000 0.275 44 G C -0.027 174.905 174.900 0.053 0.000 1.196 44 G CA -0.573 44.545 45.100 0.029 0.000 0.908 44 G HN 0.612 nan 8.290 nan 0.000 0.524 45 L N -0.181 121.080 121.223 0.064 0.000 2.344 45 L HA 0.530 4.871 4.340 0.001 0.000 0.272 45 L C 0.034 176.988 176.870 0.139 0.000 1.035 45 L CA -0.541 54.370 54.840 0.119 0.000 0.807 45 L CB 1.775 43.911 42.059 0.129 0.000 1.237 45 L HN 0.469 nan 8.230 nan 0.000 0.442 46 E N 1.058 121.362 120.200 0.174 0.000 2.246 46 E HA 0.133 4.484 4.350 0.001 0.000 0.266 46 E C -1.689 175.074 176.600 0.273 0.000 0.880 46 E CA -0.687 55.826 56.400 0.188 0.000 0.762 46 E CB 2.288 32.053 29.700 0.109 0.000 1.180 46 E HN 0.433 nan 8.360 nan 0.000 0.416 47 W N 4.652 126.040 121.300 0.148 0.000 2.303 47 W HA 0.152 4.812 4.660 0.001 0.000 0.318 47 W C -0.240 176.390 176.519 0.185 0.000 1.362 47 W CA 0.093 57.553 57.345 0.192 0.000 1.234 47 W CB 0.639 30.198 29.460 0.164 0.000 1.248 47 W HN 0.340 nan 8.180 nan 0.000 0.546 48 V N 5.058 124.636 119.914 -0.560 0.000 2.599 48 V HA 0.471 4.591 4.120 0.001 0.000 0.237 48 V C 0.819 176.390 176.094 -0.871 0.000 1.081 48 V CA 1.017 63.046 62.300 -0.452 0.000 1.107 48 V CB -0.577 31.281 31.823 0.058 0.000 0.808 48 V HN 0.720 nan 8.190 nan 0.000 0.486 49 A N -0.294 121.978 122.820 -0.912 0.000 2.599 49 A HA 0.798 5.118 4.320 0.001 0.000 0.290 49 A C -0.899 176.561 177.584 -0.206 0.000 1.101 49 A CA 0.232 51.908 52.037 -0.601 0.000 0.674 49 A CB 1.725 20.665 19.000 -0.100 0.000 1.277 49 A HN 0.616 nan 8.150 nan 0.000 0.419 50 S N 0.011 115.675 115.700 -0.059 0.000 2.537 50 S HA 0.786 5.257 4.470 0.001 0.000 0.271 50 S C -0.352 174.222 174.600 -0.043 0.000 1.148 50 S CA -0.430 57.822 58.200 0.086 0.000 0.868 50 S CB 1.177 64.581 63.200 0.341 0.000 1.115 50 S HN 1.765 nan 8.310 nan 0.000 0.461 51 I N -0.681 119.885 120.570 -0.007 0.000 3.941 51 I HA 0.670 4.840 4.170 0.001 0.000 0.253 51 I C 0.264 176.400 176.117 0.031 0.000 1.212 51 I CA -0.945 60.351 61.300 -0.006 0.000 1.245 51 I CB 0.280 38.295 38.000 0.025 0.000 1.413 51 I HN 0.857 nan 8.210 nan 0.000 0.491 52 T N -0.665 113.918 114.554 0.048 0.000 2.897 52 T HA 0.258 4.608 4.350 0.001 0.000 0.294 52 T C 0.647 175.373 174.700 0.044 0.000 1.004 52 T CA 0.333 62.455 62.100 0.037 0.000 1.106 52 T CB 0.570 69.449 68.868 0.018 0.000 0.949 52 T HN 1.141 nan 8.240 nan 0.000 0.520 53 S N 1.390 117.115 115.700 0.041 0.000 3.462 53 S HA -0.278 4.192 4.470 0.001 0.000 0.370 53 S C 0.854 175.487 174.600 0.055 0.000 1.028 53 S CA 0.484 58.711 58.200 0.045 0.000 1.119 53 S CB -2.922 60.300 63.200 0.036 0.000 0.906 53 S HN 1.895 nan 8.310 nan 0.000 0.471 54 S N -2.007 113.730 115.700 0.061 0.000 3.445 54 S HA -0.271 4.200 4.470 0.001 0.000 0.319 54 S C 1.333 175.982 174.600 0.082 0.000 1.209 54 S CA 1.326 59.566 58.200 0.067 0.000 0.934 54 S CB -2.490 60.751 63.200 0.068 0.000 0.999 54 S HN 0.995 nan 8.310 nan 0.000 0.582 55 T N -0.574 114.038 114.554 0.096 0.000 2.746 55 T HA -0.053 4.298 4.350 0.001 0.000 0.267 55 T C 0.391 175.213 174.700 0.203 0.000 1.039 55 T CA 1.814 63.987 62.100 0.122 0.000 1.142 55 T CB -0.073 68.859 68.868 0.106 0.000 0.866 55 T HN 0.666 nan 8.240 nan 0.000 0.444 56 Y N 1.132 121.460 120.300 0.045 0.000 2.470 56 Y HA 0.508 5.058 4.550 0.001 0.000 0.341 56 Y C -1.312 174.615 175.900 0.046 0.000 1.021 56 Y CA -1.720 56.411 58.100 0.052 0.000 1.025 56 Y CB 1.286 39.775 38.460 0.048 0.000 1.266 56 Y HN -0.146 nan 8.280 nan 0.000 0.448 57 R N 3.889 124.011 120.500 -0.629 0.000 2.494 57 R HA 0.417 4.758 4.340 0.001 0.000 0.305 57 R C -1.732 173.995 176.300 -0.956 0.000 0.959 57 R CA -1.015 54.725 56.100 -0.599 0.000 0.864 57 R CB 1.766 31.888 30.300 -0.298 0.000 1.159 57 R HN 0.573 nan 8.270 nan 0.000 0.446 58 D N 1.579 121.570 120.400 -0.682 0.000 2.350 58 D HA 0.359 4.999 4.640 0.001 0.000 0.245 58 D C -1.323 174.794 176.300 -0.305 0.000 1.036 58 D CA -0.430 53.397 54.000 -0.288 0.000 0.848 58 D CB 1.082 42.006 40.800 0.207 0.000 1.307 58 D HN 0.285 nan 8.370 nan 0.000 0.469 59 Y N 0.255 120.663 120.300 0.180 0.000 2.536 59 Y HA 0.634 5.184 4.550 0.001 0.000 0.347 59 Y C 0.551 176.506 175.900 0.092 0.000 1.000 59 Y CA -1.290 56.791 58.100 -0.032 0.000 1.051 59 Y CB 1.742 40.176 38.460 -0.043 0.000 1.259 59 Y HN 0.395 nan 8.280 nan 0.000 0.468 60 A N 1.005 123.839 122.820 0.023 0.000 2.386 60 A HA 0.142 4.463 4.320 0.001 0.000 0.248 60 A C 0.746 178.398 177.584 0.114 0.000 1.082 60 A CA -0.237 51.909 52.037 0.182 0.000 0.789 60 A CB 0.119 19.144 19.000 0.041 0.000 1.025 60 A HN 0.899 nan 8.150 nan 0.000 0.490 61 D N 1.641 122.119 120.400 0.131 0.000 2.133 61 D HA -0.156 4.484 4.640 0.001 0.000 0.195 61 D C 2.102 178.398 176.300 -0.005 0.000 0.997 61 D CA 2.107 56.148 54.000 0.069 0.000 0.840 61 D CB -0.256 40.588 40.800 0.074 0.000 0.947 61 D HN 0.660 nan 8.370 nan 0.000 0.452 62 A N 0.162 122.963 122.820 -0.031 0.000 2.121 62 A HA -0.054 4.267 4.320 0.001 0.000 0.218 62 A C 2.129 179.590 177.584 -0.204 0.000 1.154 62 A CA 1.539 53.526 52.037 -0.084 0.000 0.679 62 A CB -0.146 18.817 19.000 -0.062 0.000 0.795 62 A HN 0.261 nan 8.150 nan 0.000 0.458 63 V N -4.011 115.722 119.914 -0.302 0.000 3.556 63 V HA 0.276 4.397 4.120 0.001 0.000 0.287 63 V C 0.623 176.491 176.094 -0.377 0.000 1.422 63 V CA -0.044 61.892 62.300 -0.608 0.000 1.038 63 V CB -0.617 30.491 31.823 -1.193 0.000 0.850 63 V HN 0.308 nan 8.190 nan 0.000 0.437 64 K N 1.498 121.781 120.400 -0.196 0.000 2.472 64 K HA 0.368 4.688 4.320 0.001 0.000 0.280 64 K C 1.321 177.821 176.600 -0.168 0.000 1.028 64 K CA 1.270 57.457 56.287 -0.166 0.000 1.045 64 K CB 0.194 32.681 32.500 -0.022 0.000 0.902 64 K HN 0.764 nan 8.250 nan 0.000 0.478 65 G N 4.130 112.792 108.800 -0.230 0.000 2.258 65 G HA2 -0.279 3.682 3.960 0.001 0.000 0.233 65 G HA3 -0.279 3.682 3.960 0.001 0.000 0.233 65 G C 0.934 175.771 174.900 -0.104 0.000 1.006 65 G CA 0.287 45.302 45.100 -0.142 0.000 0.620 65 G HN 0.701 nan 8.290 nan 0.000 0.511 66 R N -1.150 119.306 120.500 -0.073 0.000 2.221 66 R HA 0.391 4.731 4.340 0.001 0.000 0.195 66 R C 0.218 176.670 176.300 0.255 0.000 0.956 66 R CA 0.241 56.394 56.100 0.089 0.000 1.064 66 R CB 0.320 30.713 30.300 0.156 0.000 1.049 66 R HN 0.264 nan 8.270 nan 0.000 0.534 67 F N 0.877 120.691 119.950 -0.227 0.000 2.432 67 F HA 0.402 4.929 4.527 0.001 0.000 0.329 67 F C 0.284 175.942 175.800 -0.238 0.000 1.076 67 F CA -0.954 56.937 58.000 -0.182 0.000 1.018 67 F CB 1.859 40.809 39.000 -0.082 0.000 1.201 67 F HN -0.289 nan 8.300 nan 0.000 0.489 68 T N 1.885 116.497 114.554 0.097 0.000 2.881 68 T HA 0.472 4.822 4.350 0.001 0.000 0.290 68 T C -1.203 173.651 174.700 0.257 0.000 1.000 68 T CA -0.594 61.617 62.100 0.185 0.000 0.978 68 T CB 1.983 70.887 68.868 0.060 0.000 0.997 68 T HN 0.418 nan 8.240 nan 0.000 0.443 69 V N 2.954 123.099 119.914 0.385 0.000 2.398 69 V HA 0.773 4.894 4.120 0.001 0.000 0.286 69 V C -0.595 175.634 176.094 0.224 0.000 1.026 69 V CA 0.008 62.472 62.300 0.273 0.000 0.868 69 V CB 1.589 33.541 31.823 0.214 0.000 0.982 69 V HN 1.000 nan 8.190 nan 0.000 0.443 70 S N 6.194 122.054 115.700 0.267 0.000 2.632 70 S HA 0.787 5.258 4.470 0.001 0.000 0.289 70 S C -0.890 173.888 174.600 0.297 0.000 1.115 70 S CA -0.894 57.452 58.200 0.243 0.000 0.889 70 S CB 1.966 65.290 63.200 0.207 0.000 1.116 70 S HN 0.964 nan 8.310 nan 0.000 0.486 71 R N 0.452 121.092 120.500 0.233 0.000 2.771 71 R HA 0.673 5.014 4.340 0.001 0.000 0.274 71 R C -2.171 174.252 176.300 0.204 0.000 0.987 71 R CA -0.788 55.432 56.100 0.200 0.000 0.908 71 R CB 1.463 31.830 30.300 0.111 0.000 1.213 71 R HN 0.478 nan 8.270 nan 0.000 0.468 72 D N 1.447 121.967 120.400 0.199 0.000 2.408 72 D HA 0.159 4.800 4.640 0.001 0.000 0.261 72 D C -0.401 175.955 176.300 0.093 0.000 1.190 72 D CA -0.382 53.734 54.000 0.194 0.000 0.910 72 D CB 1.303 42.308 40.800 0.341 0.000 1.097 72 D HN 0.523 nan 8.370 nan 0.000 0.522 73 D N 2.617 123.053 120.400 0.059 0.000 2.144 73 D HA -0.081 4.559 4.640 0.001 0.000 0.200 73 D C 2.075 178.371 176.300 -0.007 0.000 0.978 73 D CA 0.547 54.555 54.000 0.013 0.000 0.833 73 D CB 0.535 41.347 40.800 0.021 0.000 0.961 73 D HN 0.472 nan 8.370 nan 0.000 0.470 74 L N 0.124 121.360 121.223 0.022 0.000 2.093 74 L HA -0.133 4.208 4.340 0.001 0.000 0.208 74 L C 1.828 178.694 176.870 -0.008 0.000 1.085 74 L CA 1.089 55.936 54.840 0.013 0.000 0.755 74 L CB 0.026 42.105 42.059 0.035 0.000 0.904 74 L HN -0.100 nan 8.230 nan 0.000 0.435 75 E N -0.506 119.705 120.200 0.018 0.000 2.538 75 E HA 0.032 4.382 4.350 0.001 0.000 0.207 75 E C -0.845 175.547 176.600 -0.347 0.000 1.002 75 E CA -0.150 56.233 56.400 -0.027 0.000 0.952 75 E CB 0.231 30.065 29.700 0.224 0.000 1.031 75 E HN 0.234 nan 8.360 nan 0.000 0.476 76 D N -0.279 119.948 120.400 -0.287 0.000 2.828 76 D HA -0.224 4.417 4.640 0.001 0.000 0.241 76 D C -1.114 174.784 176.300 -0.670 0.000 1.142 76 D CA 0.684 54.423 54.000 -0.434 0.000 0.755 76 D CB -1.084 39.416 40.800 -0.500 0.000 1.014 76 D HN 0.126 nan 8.370 nan 0.000 0.420 77 F N -0.646 119.226 119.950 -0.130 0.000 2.588 77 F HA 0.674 5.201 4.527 0.001 0.000 0.310 77 F C 0.133 175.792 175.800 -0.235 0.000 1.082 77 F CA -1.019 56.848 58.000 -0.222 0.000 0.929 77 F CB 1.709 40.548 39.000 -0.268 0.000 1.254 77 F HN -0.150 nan 8.300 nan 0.000 0.455 78 V N 2.306 122.168 119.914 -0.086 0.000 2.680 78 V HA 0.507 4.627 4.120 0.001 0.000 0.309 78 V C -1.270 174.806 176.094 -0.030 0.000 1.052 78 V CA -1.122 61.168 62.300 -0.016 0.000 0.908 78 V CB 1.997 33.793 31.823 -0.045 0.000 1.001 78 V HN 0.587 nan 8.190 nan 0.000 0.431 79 Y N 3.458 123.973 120.300 0.358 0.000 2.524 79 Y HA 0.797 5.347 4.550 0.001 0.000 0.344 79 Y C -0.429 175.575 175.900 0.174 0.000 1.012 79 Y CA -1.038 57.209 58.100 0.246 0.000 1.068 79 Y CB 2.043 40.555 38.460 0.086 0.000 1.249 79 Y HN 0.481 nan 8.280 nan 0.000 0.468 80 L N 2.707 123.892 121.223 -0.063 0.000 2.457 80 L HA 0.435 4.776 4.340 0.001 0.000 0.266 80 L C -1.065 175.561 176.870 -0.406 0.000 0.979 80 L CA -0.377 54.201 54.840 -0.437 0.000 0.857 80 L CB 1.298 42.556 42.059 -1.335 0.000 1.213 80 L HN 0.669 nan 8.230 nan 0.000 0.418 81 Q N 4.486 124.127 119.800 -0.265 0.000 2.256 81 Q HA 0.778 5.119 4.340 0.001 0.000 0.232 81 Q C -1.053 174.647 176.000 -0.501 0.000 0.965 81 Q CA -0.375 55.250 55.803 -0.297 0.000 0.908 81 Q CB 1.930 30.570 28.738 -0.163 0.000 1.209 81 Q HN 0.610 nan 8.270 nan 0.000 0.489 82 M N 0.998 120.632 119.600 0.058 0.000 2.389 82 M HA 0.327 4.808 4.480 0.001 0.000 0.291 82 M C -1.327 175.017 176.300 0.074 0.000 1.128 82 M CA -0.411 54.939 55.300 0.083 0.000 0.942 82 M CB 2.322 34.943 32.600 0.034 0.000 1.783 82 M HN 0.459 nan 8.290 nan 0.000 0.501 83 R N 0.881 121.437 120.500 0.093 0.000 2.573 83 R HA 0.538 4.879 4.340 0.001 0.000 0.272 83 R C 0.833 177.174 176.300 0.068 0.000 1.009 83 R CA -0.672 55.468 56.100 0.068 0.000 1.059 83 R CB 1.585 31.920 30.300 0.059 0.000 1.112 83 R HN 0.530 nan 8.270 nan 0.000 0.517 84 V N 1.684 121.628 119.914 0.049 0.000 2.332 84 V HA -0.263 3.858 4.120 0.001 0.000 0.248 84 V C 2.176 178.304 176.094 0.057 0.000 1.055 84 V CA 2.101 64.428 62.300 0.045 0.000 1.038 84 V CB -0.663 31.179 31.823 0.032 0.000 0.651 84 V HN 0.837 nan 8.190 nan 0.000 0.450 85 E N -0.045 120.188 120.200 0.055 0.000 2.515 85 E HA -0.218 4.133 4.350 0.001 0.000 0.201 85 E C 0.982 177.634 176.600 0.087 0.000 1.071 85 E CA 0.994 57.428 56.400 0.057 0.000 0.880 85 E CB -0.432 29.291 29.700 0.039 0.000 0.828 85 E HN 0.547 nan 8.360 nan 0.000 0.540 86 D N 1.428 121.906 120.400 0.129 0.000 2.347 86 D HA -0.020 4.621 4.640 0.001 0.000 0.215 86 D C -0.029 176.427 176.300 0.260 0.000 0.976 86 D CA 0.507 54.648 54.000 0.236 0.000 0.884 86 D CB -0.106 40.870 40.800 0.292 0.000 0.915 86 D HN 0.079 nan 8.370 nan 0.000 0.526 87 T N 1.456 116.104 114.554 0.156 0.000 2.831 87 T HA 0.405 4.756 4.350 0.001 0.000 0.291 87 T C 0.248 175.016 174.700 0.112 0.000 0.981 87 T CA 0.139 62.320 62.100 0.134 0.000 1.174 87 T CB 0.638 69.551 68.868 0.074 0.000 0.929 87 T HN 0.153 nan 8.240 nan 0.000 0.532 88 A N 3.751 126.652 122.820 0.135 0.000 2.490 88 A HA 0.603 4.923 4.320 0.001 0.000 0.292 88 A C -1.287 176.306 177.584 0.014 0.000 1.047 88 A CA -0.964 51.073 52.037 -0.000 0.000 0.632 88 A CB 0.765 19.653 19.000 -0.186 0.000 1.323 88 A HN 0.700 nan 8.150 nan 0.000 0.448 89 I N 0.993 121.509 120.570 -0.091 0.000 2.342 89 I HA 0.338 4.508 4.170 0.001 0.000 0.291 89 I C -1.126 174.770 176.117 -0.368 0.000 1.010 89 I CA -0.171 61.027 61.300 -0.171 0.000 1.308 89 I CB 0.662 38.519 38.000 -0.240 0.000 1.400 89 I HN 0.548 nan 8.210 nan 0.000 0.488 90 Y N 5.907 126.054 120.300 -0.254 0.000 2.331 90 Y HA 0.437 4.988 4.550 0.001 0.000 0.338 90 Y C -0.599 175.266 175.900 -0.059 0.000 0.992 90 Y CA -0.409 57.660 58.100 -0.052 0.000 1.121 90 Y CB 1.011 39.499 38.460 0.046 0.000 1.184 90 Y HN 0.320 nan 8.280 nan 0.000 0.469 91 Y N 1.699 122.302 120.300 0.505 0.000 2.393 91 Y HA 0.511 5.062 4.550 0.001 0.000 0.341 91 Y C 0.092 176.143 175.900 0.252 0.000 0.988 91 Y CA -1.653 56.700 58.100 0.420 0.000 1.078 91 Y CB 1.051 39.819 38.460 0.512 0.000 1.203 91 Y HN 0.669 nan 8.280 nan 0.000 0.453 92 c N 0.945 119.542 118.600 -0.005 0.000 2.401 92 c HA 0.983 5.553 4.570 0.001 0.000 0.365 92 c C 0.185 174.041 174.090 -0.391 0.000 1.250 92 c CA -0.596 55.355 56.329 -0.630 0.000 2.131 92 c CB -0.308 41.468 42.510 -1.223 0.000 2.445 92 c HN 1.013 nan 8.230 nan 0.000 0.550 93 A N 3.588 126.042 122.820 -0.609 0.000 2.515 93 A HA 0.895 5.215 4.320 0.001 0.000 0.298 93 A C -0.429 176.687 177.584 -0.780 0.000 1.059 93 A CA -0.919 50.639 52.037 -0.798 0.000 0.698 93 A CB 1.114 19.230 19.000 -1.474 0.000 1.289 93 A HN 1.113 nan 8.150 nan 0.000 0.404 94 R N 1.064 121.174 120.500 -0.650 0.000 2.474 94 R HA 0.612 4.953 4.340 0.001 0.000 0.295 94 R C -0.474 175.504 176.300 -0.537 0.000 0.980 94 R CA -0.632 55.138 56.100 -0.550 0.000 0.934 94 R CB 1.230 31.210 30.300 -0.533 0.000 1.101 94 R HN 0.542 nan 8.270 nan 0.000 0.469 95 K N 2.029 122.189 120.400 -0.400 0.000 2.316 95 K HA 0.369 4.690 4.320 0.001 0.000 0.289 95 K C -0.765 175.869 176.600 0.056 0.000 1.070 95 K CA 0.161 56.355 56.287 -0.156 0.000 0.928 95 K CB 0.733 33.180 32.500 -0.088 0.000 1.039 95 K HN 0.889 nan 8.250 nan 0.000 0.480 96 G N 1.182 110.018 108.800 0.059 0.000 2.441 96 G HA2 0.413 4.373 3.960 0.001 0.000 0.294 96 G HA3 0.413 4.373 3.960 0.001 0.000 0.294 96 G C -1.497 173.432 174.900 0.047 0.000 1.393 96 G CA -0.313 44.845 45.100 0.096 0.000 0.796 96 G HN 0.695 nan 8.290 nan 0.000 0.494 97 S N -1.687 114.034 115.700 0.035 0.000 2.703 97 S HA 0.520 4.991 4.470 0.001 0.000 0.273 97 S C -0.045 174.559 174.600 0.006 0.000 1.178 97 S CA 0.328 58.539 58.200 0.018 0.000 0.838 97 S CB 1.232 64.448 63.200 0.026 0.000 1.178 97 S HN 0.392 nan 8.310 nan 0.000 0.494 98 D N 0.879 121.280 120.400 0.002 0.000 2.092 98 D HA -0.083 4.557 4.640 0.001 0.000 0.193 98 D C 1.631 177.931 176.300 0.000 0.000 0.994 98 D CA 1.557 55.556 54.000 -0.002 0.000 0.828 98 D CB -0.191 40.608 40.800 -0.001 0.000 0.963 98 D HN 0.576 nan 8.370 nan 0.000 0.450 99 R N -0.778 119.723 120.500 0.002 0.000 2.365 99 R HA 0.065 4.405 4.340 0.001 0.000 0.223 99 R C 0.005 176.305 176.300 -0.000 0.000 0.899 99 R CA -0.287 55.813 56.100 -0.000 0.000 1.059 99 R CB 0.224 30.524 30.300 -0.001 0.000 1.086 99 R HN -0.091 nan 8.270 nan 0.000 0.522 100 F N 2.974 122.938 119.950 0.024 0.000 2.531 100 F HA -0.015 4.512 4.527 0.001 0.000 0.340 100 F C 1.148 176.988 175.800 0.067 0.000 1.247 100 F CA -0.742 57.217 58.000 -0.069 0.000 1.027 100 F CB -0.062 38.799 39.000 -0.232 0.000 1.241 100 F HN 0.162 nan 8.300 nan 0.000 0.622 101 D N 1.026 121.508 120.400 0.135 0.000 2.347 101 D HA 0.099 4.740 4.640 0.001 0.000 0.213 101 D C 0.322 176.688 176.300 0.109 0.000 0.985 101 D CA 0.424 54.492 54.000 0.112 0.000 0.879 101 D CB 0.284 41.096 40.800 0.020 0.000 0.919 101 D HN 0.298 nan 8.370 nan 0.000 0.526 102 A N -0.355 122.479 122.820 0.023 0.000 2.437 102 A HA 0.546 4.866 4.320 0.001 0.000 0.293 102 A C -1.934 175.653 177.584 0.006 0.000 1.038 102 A CA -0.919 51.140 52.037 0.037 0.000 0.708 102 A CB 0.929 19.820 19.000 -0.181 0.000 1.251 102 A HN 0.103 nan 8.150 nan 0.000 0.409 103 W N 1.317 122.590 121.300 -0.045 0.000 2.761 103 W HA 0.631 5.292 4.660 0.001 0.000 0.340 103 W C 0.653 177.191 176.519 0.032 0.000 1.072 103 W CA -0.372 56.966 57.345 -0.012 0.000 1.215 103 W CB 1.818 31.254 29.460 -0.041 0.000 1.420 103 W HN 1.029 nan 8.180 nan 0.000 0.519 104 G N 2.088 111.065 108.800 0.295 0.000 2.572 104 G HA2 0.339 4.300 3.960 0.001 0.000 0.261 104 G HA3 0.339 4.300 3.960 0.001 0.000 0.261 104 G C -1.501 173.620 174.900 0.369 0.000 1.197 104 G CA -0.982 44.272 45.100 0.257 0.000 0.870 104 G HN 0.313 nan 8.290 nan 0.000 0.548 105 P HA 0.090 nan 4.420 nan 0.000 0.223 105 P C 0.856 178.367 177.300 0.352 0.000 1.151 105 P CA 1.361 64.626 63.100 0.275 0.000 0.787 105 P CB 0.142 31.942 31.700 0.167 0.000 0.788 106 G N -1.348 107.624 108.800 0.286 0.000 2.697 106 G HA2 0.013 3.973 3.960 0.001 0.000 0.686 106 G HA3 0.013 3.973 3.960 0.001 0.000 0.686 106 G C -1.119 173.790 174.900 0.016 0.000 1.179 106 G CA -0.467 44.644 45.100 0.018 0.000 0.765 106 G HN 0.295 nan 8.290 nan 0.000 0.649 107 T N 0.230 114.786 114.554 0.003 0.000 2.824 107 T HA 0.602 4.952 4.350 0.001 0.000 0.282 107 T C 0.286 175.005 174.700 0.032 0.000 0.993 107 T CA -0.170 61.952 62.100 0.037 0.000 0.967 107 T CB 1.325 70.232 68.868 0.066 0.000 0.960 107 T HN 1.284 nan 8.240 nan 0.000 0.441 108 V N 5.633 125.560 119.914 0.022 0.000 2.488 108 V HA 0.426 4.547 4.120 0.001 0.000 0.277 108 V C 0.010 176.129 176.094 0.041 0.000 1.046 108 V CA -0.382 61.938 62.300 0.035 0.000 0.986 108 V CB 1.197 33.032 31.823 0.019 0.000 0.989 108 V HN 0.705 nan 8.190 nan 0.000 0.475 109 V N 4.545 124.517 119.914 0.096 0.000 2.443 109 V HA 0.547 4.668 4.120 0.001 0.000 0.293 109 V C 0.089 176.228 176.094 0.076 0.000 1.021 109 V CA -0.375 61.958 62.300 0.055 0.000 0.848 109 V CB 2.148 33.981 31.823 0.017 0.000 0.998 109 V HN 1.022 nan 8.190 nan 0.000 0.424 110 T N 2.377 116.945 114.554 0.024 0.000 2.812 110 T HA 0.728 5.078 4.350 0.001 0.000 0.282 110 T C -0.813 173.889 174.700 0.004 0.000 0.990 110 T CA -0.639 61.475 62.100 0.023 0.000 0.960 110 T CB 1.586 70.460 68.868 0.009 0.000 0.948 110 T HN 0.261 nan 8.240 nan 0.000 0.438 111 V N 3.798 123.723 119.914 0.019 0.000 2.347 111 V HA 0.476 4.596 4.120 0.001 0.000 0.280 111 V C 0.837 176.930 176.094 -0.001 0.000 1.021 111 V CA -0.800 61.505 62.300 0.007 0.000 0.847 111 V CB 1.099 32.941 31.823 0.032 0.000 0.990 111 V HN 1.096 nan 8.190 nan 0.000 0.444 112 S N 6.325 122.010 115.700 -0.025 0.000 2.549 112 S HA 0.236 4.706 4.470 0.001 0.000 0.283 112 S C -1.152 173.439 174.600 -0.014 0.000 1.320 112 S CA -0.888 57.294 58.200 -0.031 0.000 1.058 112 S CB 1.211 64.371 63.200 -0.067 0.000 0.882 112 S HN 0.617 nan 8.310 nan 0.000 0.498 113 P HA 0.054 nan 4.420 nan 0.000 0.217 113 P C -0.104 177.202 177.300 0.010 0.000 1.150 113 P CA 0.702 63.806 63.100 0.007 0.000 0.832 113 P CB -0.056 31.649 31.700 0.009 0.000 0.787 114 A N 0.445 123.266 122.820 0.002 0.000 2.541 114 A HA 0.187 4.508 4.320 0.001 0.000 0.293 114 A C 1.561 179.157 177.584 0.020 0.000 1.307 114 A CA 0.388 52.434 52.037 0.015 0.000 0.978 114 A CB -0.703 18.301 19.000 0.006 0.000 1.111 114 A HN 0.249 nan 8.150 nan 0.000 0.535 115 S N 1.675 117.410 115.700 0.057 0.000 2.489 115 S HA 0.092 4.563 4.470 0.001 0.000 0.228 115 S C 0.767 175.487 174.600 0.201 0.000 0.995 115 S CA 0.937 59.199 58.200 0.103 0.000 0.934 115 S CB -0.115 63.138 63.200 0.088 0.000 0.771 115 S HN 0.969 nan 8.310 nan 0.000 0.522 116 T N 0.377 115.038 114.554 0.177 0.000 2.956 116 T HA 0.527 4.877 4.350 0.001 0.000 0.312 116 T C -2.079 172.755 174.700 0.222 0.000 1.151 116 T CA -0.787 61.462 62.100 0.248 0.000 1.024 116 T CB 1.844 70.804 68.868 0.154 0.000 1.140 116 T HN 0.337 nan 8.240 nan 0.000 0.473 117 K N 2.600 123.191 120.400 0.318 0.000 2.507 117 K HA 0.659 4.980 4.320 0.001 0.000 0.251 117 K C 0.203 176.991 176.600 0.314 0.000 0.943 117 K CA -0.714 55.725 56.287 0.253 0.000 0.794 117 K CB 1.417 34.036 32.500 0.199 0.000 1.188 117 K HN 0.792 nan 8.250 nan 0.000 0.428 118 G N 3.832 112.771 108.800 0.231 0.000 2.527 118 G HA2 0.327 4.288 3.960 0.001 0.000 0.248 118 G HA3 0.327 4.288 3.960 0.001 0.000 0.248 118 G C -2.415 172.556 174.900 0.118 0.000 1.231 118 G CA -0.941 44.286 45.100 0.212 0.000 0.838 118 G HN 0.459 nan 8.290 nan 0.000 0.570 119 P HA 0.346 nan 4.420 nan 0.000 0.282 119 P C -0.619 176.636 177.300 -0.075 0.000 1.259 119 P CA -0.570 62.531 63.100 0.001 0.000 0.826 119 P CB 1.708 33.328 31.700 -0.134 0.000 1.064 120 S N 0.125 115.753 115.700 -0.119 0.000 2.462 120 S HA 0.403 4.873 4.470 0.001 0.000 0.294 120 S C -0.172 174.101 174.600 -0.545 0.000 1.144 120 S CA -0.596 57.391 58.200 -0.355 0.000 1.088 120 S CB 0.730 63.696 63.200 -0.389 0.000 1.009 120 S HN 0.187 nan 8.310 nan 0.000 0.484 121 V N 4.560 124.116 119.914 -0.597 0.000 2.313 121 V HA 0.447 4.568 4.120 0.001 0.000 0.278 121 V C -1.064 174.738 176.094 -0.486 0.000 1.017 121 V CA -0.569 61.473 62.300 -0.429 0.000 0.823 121 V CB -0.229 31.448 31.823 -0.243 0.000 1.010 121 V HN 0.707 nan 8.190 nan 0.000 0.443 122 F N 6.506 126.466 119.950 0.017 0.000 2.421 122 F HA 0.606 5.133 4.527 0.001 0.000 0.337 122 F C -1.935 173.887 175.800 0.038 0.000 1.105 122 F CA -3.069 54.947 58.000 0.026 0.000 1.049 122 F CB 1.443 40.460 39.000 0.027 0.000 1.139 122 F HN 0.278 nan 8.300 nan 0.000 0.479 123 P HA 0.196 nan 4.420 nan 0.000 0.275 123 P C -0.806 176.591 177.300 0.160 0.000 1.227 123 P CA -0.205 62.997 63.100 0.169 0.000 0.781 123 P CB 1.179 32.966 31.700 0.144 0.000 0.906 124 L N 2.226 123.542 121.223 0.156 0.000 2.314 124 L HA 0.408 4.748 4.340 0.001 0.000 0.275 124 L C 0.928 177.854 176.870 0.094 0.000 1.068 124 L CA -0.794 54.115 54.840 0.115 0.000 0.894 124 L CB 0.310 42.437 42.059 0.112 0.000 1.275 124 L HN 0.367 nan 8.230 nan 0.000 0.432 125 A N 5.388 128.254 122.820 0.077 0.000 2.488 125 A HA 0.490 4.810 4.320 0.001 0.000 0.249 125 A C -1.993 175.613 177.584 0.037 0.000 1.083 125 A CA -0.847 51.228 52.037 0.063 0.000 0.768 125 A CB -0.377 18.658 19.000 0.058 0.000 1.017 125 A HN 0.408 nan 8.150 nan 0.000 0.496 126 P HA 0.226 nan 4.420 nan 0.000 0.277 126 P C -0.454 176.851 177.300 0.009 0.000 1.240 126 P CA -0.316 62.785 63.100 0.002 0.000 0.798 126 P CB 0.877 32.565 31.700 -0.020 0.000 0.979 127 S N 0.615 116.316 115.700 0.002 0.000 2.474 127 S HA 0.107 4.577 4.470 0.001 0.000 0.276 127 S C 1.522 176.125 174.600 0.005 0.000 1.227 127 S CA -0.286 57.917 58.200 0.005 0.000 1.050 127 S CB 0.225 63.426 63.200 0.001 0.000 0.939 127 S HN 0.563 nan 8.310 nan 0.000 0.490 128 S N 2.746 118.453 115.700 0.011 0.000 2.515 128 S HA 0.035 4.506 4.470 0.001 0.000 0.231 128 S C 0.536 175.142 174.600 0.009 0.000 0.987 128 S CA 0.530 58.737 58.200 0.013 0.000 0.936 128 S CB -0.077 63.134 63.200 0.017 0.000 0.766 128 S HN 0.619 nan 8.310 nan 0.000 0.528 129 K N 1.355 121.759 120.400 0.006 0.000 2.613 129 K HA 0.421 4.741 4.320 0.001 0.000 0.248 129 K C -1.119 175.481 176.600 0.001 0.000 0.959 129 K CA -0.181 56.109 56.287 0.004 0.000 0.855 129 K CB 1.533 34.036 32.500 0.004 0.000 1.143 129 K HN 0.391 nan 8.250 nan 0.000 0.437 134 S N -0.072 115.627 115.700 -0.002 0.000 3.381 134 S HA -0.091 4.379 4.470 0.001 0.000 0.636 134 S C 0.896 175.496 174.600 -0.001 0.000 2.614 134 S CA 0.961 59.160 58.200 -0.001 0.000 2.810 134 S CB -1.255 61.944 63.200 -0.001 0.000 0.331 134 S HN 1.812 nan 8.310 nan 0.000 1.788 135 G N 1.201 110.002 108.800 0.001 0.000 3.197 135 G HA2 0.499 4.460 3.960 0.001 0.000 0.257 135 G HA3 0.499 4.460 3.960 0.001 0.000 0.257 135 G C 0.610 175.510 174.900 -0.000 0.000 0.835 135 G CA 0.607 45.708 45.100 0.002 0.000 2.001 135 G HN 1.091 nan 8.290 nan 0.000 0.625 136 G N 0.069 108.867 108.800 -0.003 0.000 3.069 136 G HA2 0.479 4.440 3.960 0.001 0.000 0.205 136 G HA3 0.479 4.440 3.960 0.001 0.000 0.205 136 G C -0.255 174.638 174.900 -0.011 0.000 1.771 136 G CA -0.116 44.980 45.100 -0.006 0.000 0.739 136 G HN 0.315 nan 8.290 nan 0.000 0.784 137 T N 1.087 115.632 114.554 -0.015 0.000 2.779 137 T HA 0.692 5.042 4.350 0.001 0.000 0.280 137 T C -0.281 174.400 174.700 -0.032 0.000 0.987 137 T CA 0.003 62.088 62.100 -0.026 0.000 0.966 137 T CB 1.469 70.323 68.868 -0.024 0.000 0.933 137 T HN 0.716 nan 8.240 nan 0.000 0.442 138 A N 2.321 125.111 122.820 -0.049 0.000 2.356 138 A HA 0.935 5.255 4.320 0.001 0.000 0.323 138 A C -0.401 177.127 177.584 -0.093 0.000 1.119 138 A CA -0.921 51.081 52.037 -0.058 0.000 0.790 138 A CB 1.144 20.112 19.000 -0.054 0.000 1.273 138 A HN 1.020 nan 8.150 nan 0.000 0.452 139 A N 1.034 123.806 122.820 -0.080 0.000 2.342 139 A HA 0.779 5.100 4.320 0.001 0.000 0.323 139 A C -0.669 176.856 177.584 -0.099 0.000 1.125 139 A CA -0.431 51.547 52.037 -0.097 0.000 0.785 139 A CB 0.571 19.544 19.000 -0.045 0.000 1.221 139 A HN 1.969 nan 8.150 nan 0.000 0.463 140 L N -0.202 120.927 121.223 -0.157 0.000 2.403 140 L HA 1.098 5.438 4.340 0.001 0.000 0.253 140 L C 0.016 176.844 176.870 -0.070 0.000 1.045 140 L CA -0.042 54.736 54.840 -0.103 0.000 0.845 140 L CB 1.560 43.535 42.059 -0.139 0.000 1.447 140 L HN 1.323 nan 8.230 nan 0.000 0.411 141 G N -1.236 107.645 108.800 0.136 0.000 2.490 141 G HA2 0.534 4.495 3.960 0.001 0.000 0.308 141 G HA3 0.534 4.495 3.960 0.001 0.000 0.308 141 G C -1.983 173.181 174.900 0.440 0.000 1.286 141 G CA -0.316 45.023 45.100 0.397 0.000 0.825 141 G HN 0.816 nan 8.290 nan 0.000 0.479 142 c N -0.218 118.620 118.600 0.396 0.000 2.441 142 c HA 0.701 5.272 4.570 0.001 0.000 0.318 142 c C -0.278 173.906 174.090 0.157 0.000 1.222 142 c CA -0.547 55.894 56.329 0.186 0.000 1.474 142 c CB 0.442 42.953 42.510 0.001 0.000 2.125 142 c HN 0.778 nan 8.230 nan 0.000 0.479 143 L N 4.715 126.027 121.223 0.150 0.000 2.264 143 L HA 0.683 5.023 4.340 0.001 0.000 0.289 143 L C -0.563 176.384 176.870 0.127 0.000 1.044 143 L CA 0.286 55.221 54.840 0.157 0.000 0.807 143 L CB 0.919 43.094 42.059 0.194 0.000 1.192 143 L HN 0.523 nan 8.230 nan 0.000 0.425 144 V N 6.048 126.026 119.914 0.105 0.000 2.328 144 V HA 0.465 4.585 4.120 0.001 0.000 0.278 144 V C 0.133 176.337 176.094 0.184 0.000 1.021 144 V CA -0.631 61.704 62.300 0.058 0.000 0.838 144 V CB 0.881 32.682 31.823 -0.037 0.000 0.999 144 V HN 0.696 nan 8.190 nan 0.000 0.447 145 K N 2.829 123.332 120.400 0.172 0.000 2.259 145 K HA 0.431 4.752 4.320 0.001 0.000 0.252 145 K C -0.879 175.852 176.600 0.217 0.000 0.936 145 K CA -0.703 55.722 56.287 0.230 0.000 0.810 145 K CB 1.537 34.211 32.500 0.291 0.000 1.143 145 K HN 0.710 nan 8.250 nan 0.000 0.427 146 D N 1.860 122.364 120.400 0.175 0.000 2.848 146 D HA -0.196 4.444 4.640 0.001 0.000 0.245 146 D C -1.057 175.345 176.300 0.170 0.000 1.122 146 D CA 1.078 55.147 54.000 0.114 0.000 0.769 146 D CB -1.431 39.433 40.800 0.107 0.000 1.025 146 D HN 0.469 nan 8.370 nan 0.000 0.423 147 Y N -1.462 118.883 120.300 0.075 0.000 2.536 147 Y HA 0.802 5.353 4.550 0.001 0.000 0.347 147 Y C -1.231 174.818 175.900 0.250 0.000 1.000 147 Y CA -1.741 56.380 58.100 0.035 0.000 1.051 147 Y CB 1.624 39.917 38.460 -0.278 0.000 1.259 147 Y HN -0.033 nan 8.280 nan 0.000 0.468 148 F N 4.452 124.546 119.950 0.239 0.000 2.604 148 F HA 0.688 5.216 4.527 0.001 0.000 0.316 148 F C -2.858 173.171 175.800 0.382 0.000 1.136 148 F CA -2.130 56.033 58.000 0.272 0.000 0.989 148 F CB 2.494 41.589 39.000 0.159 0.000 1.258 148 F HN 0.443 nan 8.300 nan 0.000 0.451 149 P HA 0.257 nan 4.420 nan 0.000 0.341 149 P C -0.937 176.294 177.300 -0.115 0.000 1.297 149 P CA -0.240 62.506 63.100 -0.591 0.000 0.761 149 P CB 0.947 32.240 31.700 -0.678 0.000 1.574 150 E N -0.109 119.855 120.200 -0.393 0.000 2.392 150 E HA 0.240 4.591 4.350 0.001 0.000 0.256 150 E C -1.798 174.769 176.600 -0.054 0.000 1.145 150 E CA -0.851 55.409 56.400 -0.233 0.000 0.929 150 E CB -0.522 28.924 29.700 -0.424 0.000 0.998 150 E HN 0.418 nan 8.360 nan 0.000 0.442 151 P HA 0.393 nan 4.420 nan 0.000 0.309 151 P C -1.004 176.326 177.300 0.051 0.000 1.302 151 P CA -0.700 62.406 63.100 0.010 0.000 0.835 151 P CB 1.022 32.702 31.700 -0.033 0.000 1.324 152 V N -0.551 119.321 119.914 -0.069 0.000 2.656 152 V HA 0.406 4.527 4.120 0.001 0.000 0.307 152 V C -0.175 175.858 176.094 -0.101 0.000 1.051 152 V CA -0.339 61.865 62.300 -0.159 0.000 0.893 152 V CB 1.952 33.486 31.823 -0.482 0.000 0.999 152 V HN 0.526 nan 8.190 nan 0.000 0.426 153 T N 4.287 118.789 114.554 -0.086 0.000 2.767 153 T HA 0.664 5.015 4.350 0.001 0.000 0.284 153 T C -0.165 174.478 174.700 -0.094 0.000 0.973 153 T CA -0.207 61.851 62.100 -0.070 0.000 0.996 153 T CB 1.335 70.170 68.868 -0.055 0.000 0.927 153 T HN 0.402 nan 8.240 nan 0.000 0.456 163 S N -0.142 115.582 115.700 0.040 0.000 3.445 163 S HA -0.222 4.248 4.470 0.001 0.000 0.319 163 S C 1.183 175.798 174.600 0.024 0.000 1.209 163 S CA 2.416 60.624 58.200 0.013 0.000 0.934 163 S CB -1.313 61.890 63.200 0.006 0.000 0.999 163 S HN 1.487 nan 8.310 nan 0.000 0.582 164 G N -1.132 107.699 108.800 0.051 0.000 2.175 164 G HA2 -0.090 3.870 3.960 0.001 0.000 0.244 164 G HA3 -0.090 3.870 3.960 0.001 0.000 0.244 164 G C 0.876 175.811 174.900 0.059 0.000 0.982 164 G CA 0.994 46.126 45.100 0.053 0.000 0.641 164 G HN 1.742 nan 8.290 nan 0.000 0.527 165 A N -0.933 121.928 122.820 0.067 0.000 2.016 165 A HA 0.588 4.908 4.320 0.001 0.000 0.217 165 A C 1.177 178.801 177.584 0.067 0.000 1.162 165 A CA 1.586 53.656 52.037 0.055 0.000 0.662 165 A CB 0.086 19.112 19.000 0.043 0.000 0.812 165 A HN 1.284 nan 8.150 nan 0.000 0.450 166 L N 1.033 122.323 121.223 0.111 0.000 2.265 166 L HA 0.458 4.798 4.340 0.001 0.000 0.289 166 L C 0.979 177.899 176.870 0.083 0.000 1.033 166 L CA 0.845 55.746 54.840 0.103 0.000 0.814 166 L CB 1.346 43.498 42.059 0.155 0.000 1.203 166 L HN 0.293 nan 8.230 nan 0.000 0.423 167 T N -0.796 113.774 114.554 0.026 0.000 2.987 167 T HA 0.150 4.500 4.350 0.001 0.000 0.248 167 T C 0.860 175.526 174.700 -0.058 0.000 0.997 167 T CA 0.376 62.475 62.100 -0.002 0.000 1.013 167 T CB -0.156 68.709 68.868 -0.004 0.000 1.077 167 T HN 0.472 nan 8.240 nan 0.000 0.483 168 S N 1.272 116.938 115.700 -0.057 0.000 2.525 168 S HA 0.482 4.952 4.470 0.001 0.000 0.285 168 S C 1.026 175.547 174.600 -0.131 0.000 1.283 168 S CA 0.685 58.836 58.200 -0.082 0.000 1.072 168 S CB -1.006 62.163 63.200 -0.052 0.000 0.867 168 S HN 1.372 nan 8.310 nan 0.000 0.492 172 H N 2.095 121.116 119.070 -0.081 0.000 2.727 172 H HA 0.488 5.045 4.556 0.001 0.000 0.330 172 H C -0.588 174.647 175.328 -0.155 0.000 0.986 172 H CA -0.358 55.567 56.048 -0.205 0.000 1.251 172 H CB 2.240 31.782 29.762 -0.365 0.000 1.493 172 H HN 0.568 nan 8.280 nan 0.000 0.515 173 T N 5.041 119.569 114.554 -0.042 0.000 2.743 173 T HA 0.270 4.620 4.350 0.001 0.000 0.292 173 T C 0.276 174.946 174.700 -0.051 0.000 0.972 173 T CA -0.422 61.706 62.100 0.047 0.000 0.967 173 T CB 0.052 68.962 68.868 0.071 0.000 0.926 173 T HN 0.185 nan 8.240 nan 0.000 0.459 174 F N 3.801 123.815 119.950 0.108 0.000 2.375 174 F HA 0.390 4.918 4.527 0.001 0.000 0.333 174 F C -1.600 174.246 175.800 0.076 0.000 1.104 174 F CA -2.346 55.705 58.000 0.085 0.000 1.149 174 F CB 0.216 39.262 39.000 0.077 0.000 1.190 174 F HN 0.353 nan 8.300 nan 0.000 0.533 175 P HA 0.101 nan 4.420 nan 0.000 0.266 175 P C -0.812 176.600 177.300 0.187 0.000 1.195 175 P CA -0.211 62.987 63.100 0.163 0.000 0.768 175 P CB 0.379 32.158 31.700 0.132 0.000 0.838 176 A N 2.663 125.580 122.820 0.162 0.000 2.448 176 A HA 0.332 4.653 4.320 0.001 0.000 0.239 176 A C -0.189 177.514 177.584 0.198 0.000 1.080 176 A CA 0.045 52.204 52.037 0.204 0.000 0.779 176 A CB 0.115 19.223 19.000 0.180 0.000 1.026 176 A HN 0.393 nan 8.150 nan 0.000 0.499 177 V N 2.278 122.312 119.914 0.200 0.000 2.531 177 V HA 0.322 4.443 4.120 0.001 0.000 0.301 177 V C -0.680 175.452 176.094 0.063 0.000 1.034 177 V CA -0.539 61.835 62.300 0.124 0.000 0.865 177 V CB 1.562 33.427 31.823 0.069 0.000 0.995 177 V HN 0.816 nan 8.190 nan 0.000 0.424 178 L N 5.796 127.007 121.223 -0.020 0.000 2.278 178 L HA 0.446 4.787 4.340 0.001 0.000 0.287 178 L C 0.263 177.023 176.870 -0.183 0.000 1.072 178 L CA 0.595 55.276 54.840 -0.264 0.000 0.819 178 L CB 0.922 42.816 42.059 -0.275 0.000 1.176 178 L HN 0.698 nan 8.230 nan 0.000 0.435 179 Q N 2.307 121.983 119.800 -0.207 0.000 2.312 179 Q HA 0.406 4.746 4.340 0.001 0.000 0.236 179 Q C 0.503 176.431 176.000 -0.120 0.000 0.965 179 Q CA -0.334 55.395 55.803 -0.124 0.000 0.894 179 Q CB 1.065 29.744 28.738 -0.098 0.000 1.225 179 Q HN 0.847 nan 8.270 nan 0.000 0.478 183 G N 1.002 109.720 108.800 -0.137 0.000 2.159 183 G HA2 -0.129 3.831 3.960 0.001 0.000 0.227 183 G HA3 -0.129 3.831 3.960 0.001 0.000 0.227 183 G C -0.404 174.391 174.900 -0.175 0.000 0.986 183 G CA 0.258 45.261 45.100 -0.162 0.000 0.651 183 G HN 0.721 nan 8.290 nan 0.000 0.523 184 L N -0.472 120.633 121.223 -0.197 0.000 2.323 184 L HA 0.803 5.143 4.340 0.001 0.000 0.265 184 L C 0.195 176.843 176.870 -0.370 0.000 1.012 184 L CA -1.480 53.260 54.840 -0.166 0.000 0.820 184 L CB 1.143 43.173 42.059 -0.050 0.000 1.334 184 L HN 0.107 nan 8.230 nan 0.000 0.427 185 Y N -0.315 119.756 120.300 -0.382 0.000 2.374 185 Y HA 0.652 5.202 4.550 0.001 0.000 0.322 185 Y C 0.477 176.070 175.900 -0.512 0.000 1.275 185 Y CA -0.230 57.510 58.100 -0.600 0.000 1.307 185 Y CB 1.831 39.666 38.460 -1.041 0.000 1.282 185 Y HN 0.476 nan 8.280 nan 0.000 0.509 186 S N 2.257 117.967 115.700 0.017 0.000 2.626 186 S HA 0.626 5.097 4.470 0.001 0.000 0.275 186 S C -1.820 172.934 174.600 0.255 0.000 1.175 186 S CA -0.736 57.589 58.200 0.209 0.000 0.982 186 S CB 0.005 63.272 63.200 0.111 0.000 1.093 186 S HN 0.593 nan 8.310 nan 0.000 0.472 187 L N 2.389 123.804 121.223 0.321 0.000 2.283 187 L HA 1.052 5.393 4.340 0.001 0.000 0.259 187 L C -0.356 176.625 176.870 0.185 0.000 1.027 187 L CA -0.652 54.331 54.840 0.237 0.000 0.828 187 L CB 1.621 43.829 42.059 0.249 0.000 1.380 187 L HN 0.572 nan 8.230 nan 0.000 0.425 188 S N -0.473 115.344 115.700 0.194 0.000 2.526 188 S HA 0.817 5.288 4.470 0.001 0.000 0.293 188 S C -0.570 174.242 174.600 0.352 0.000 1.092 188 S CA -0.512 57.806 58.200 0.197 0.000 0.980 188 S CB 1.478 64.723 63.200 0.074 0.000 1.048 188 S HN 0.945 nan 8.310 nan 0.000 0.483 189 S N 1.457 117.356 115.700 0.330 0.000 2.519 189 S HA 0.734 5.205 4.470 0.001 0.000 0.309 189 S C -0.451 174.442 174.600 0.487 0.000 1.100 189 S CA -0.494 57.959 58.200 0.423 0.000 1.059 189 S CB 0.510 63.925 63.200 0.359 0.000 1.008 189 S HN 1.469 nan 8.310 nan 0.000 0.478 190 V N 2.506 122.670 119.914 0.417 0.000 3.046 190 V HA 1.002 5.123 4.120 0.001 0.000 0.316 190 V C -0.626 175.444 176.094 -0.040 0.000 1.104 190 V CA -0.726 61.709 62.300 0.225 0.000 1.006 190 V CB 1.559 33.538 31.823 0.260 0.000 1.058 190 V HN 0.697 nan 8.190 nan 0.000 0.440 191 V N 2.007 121.746 119.914 -0.291 0.000 2.932 191 V HA 0.782 4.902 4.120 0.001 0.000 0.307 191 V C -0.167 175.732 176.094 -0.325 0.000 1.147 191 V CA 0.507 62.542 62.300 -0.440 0.000 0.951 191 V CB 2.614 33.888 31.823 -0.915 0.000 1.031 191 V HN 1.483 nan 8.190 nan 0.000 0.426 192 T N 3.782 118.203 114.554 -0.222 0.000 2.795 192 T HA 0.813 5.164 4.350 0.001 0.000 0.282 192 T C -0.428 174.154 174.700 -0.198 0.000 0.980 192 T CA -0.290 61.706 62.100 -0.173 0.000 1.012 192 T CB 1.250 70.072 68.868 -0.077 0.000 0.936 192 T HN 1.501 nan 8.240 nan 0.000 0.457 193 V N -0.467 119.327 119.914 -0.201 0.000 3.078 193 V HA 0.805 4.926 4.120 0.001 0.000 0.311 193 V C -2.916 173.131 176.094 -0.079 0.000 1.138 193 V CA -3.202 59.007 62.300 -0.152 0.000 1.007 193 V CB 1.704 33.384 31.823 -0.239 0.000 1.045 193 V HN 0.737 nan 8.190 nan 0.000 0.432 194 P HA 0.157 nan 4.420 nan 0.000 0.266 194 P C 0.727 178.028 177.300 0.001 0.000 1.195 194 P CA 0.291 63.387 63.100 -0.008 0.000 0.768 194 P CB 0.988 32.694 31.700 0.010 0.000 0.838 195 S N 1.845 117.543 115.700 -0.002 0.000 2.399 195 S HA -0.150 4.320 4.470 0.001 0.000 0.231 195 S C 1.984 176.597 174.600 0.022 0.000 1.022 195 S CA 1.843 60.046 58.200 0.005 0.000 0.983 195 S CB -0.775 62.425 63.200 0.001 0.000 0.803 195 S HN 0.731 nan 8.310 nan 0.000 0.480 196 S N 2.292 118.006 115.700 0.023 0.000 2.399 196 S HA -0.109 4.362 4.470 0.001 0.000 0.231 196 S C 1.841 176.466 174.600 0.042 0.000 1.022 196 S CA 1.230 59.446 58.200 0.027 0.000 0.983 196 S CB -0.691 62.521 63.200 0.020 0.000 0.803 196 S HN 0.615 nan 8.310 nan 0.000 0.480 197 S N 1.418 117.155 115.700 0.062 0.000 2.607 197 S HA 0.237 4.707 4.470 0.001 0.000 0.224 197 S C 1.607 176.293 174.600 0.144 0.000 0.969 197 S CA 0.130 58.387 58.200 0.095 0.000 0.927 197 S CB -0.734 62.546 63.200 0.132 0.000 0.772 197 S HN 0.502 nan 8.310 nan 0.000 0.533 198 L N 1.147 122.445 121.223 0.126 0.000 2.056 198 L HA 0.078 4.418 4.340 0.001 0.000 0.207 198 L C 2.626 179.556 176.870 0.100 0.000 1.078 198 L CA 1.222 56.147 54.840 0.142 0.000 0.749 198 L CB -0.854 41.255 42.059 0.084 0.000 0.901 198 L HN 0.545 nan 8.230 nan 0.000 0.433 199 G N -0.901 107.936 108.800 0.062 0.000 3.124 199 G HA2 0.080 4.040 3.960 0.001 0.000 0.212 199 G HA3 0.080 4.040 3.960 0.001 0.000 0.212 199 G C 0.410 175.327 174.900 0.028 0.000 1.181 199 G CA 0.637 45.762 45.100 0.042 0.000 0.803 199 G HN 0.400 nan 8.290 nan 0.000 0.529 206 Y N 0.977 121.352 120.300 0.124 0.000 2.338 206 Y HA 0.725 5.275 4.550 0.001 0.000 0.333 206 Y C -0.061 176.000 175.900 0.268 0.000 0.968 206 Y CA -1.180 57.055 58.100 0.225 0.000 1.123 206 Y CB 1.670 40.271 38.460 0.236 0.000 1.165 206 Y HN 0.678 nan 8.280 nan 0.000 0.452 207 I N 4.125 124.905 120.570 0.350 0.000 2.389 207 I HA 0.362 4.532 4.170 0.001 0.000 0.288 207 I C -0.456 175.619 176.117 -0.070 0.000 0.999 207 I CA -0.881 60.495 61.300 0.127 0.000 1.129 207 I CB 1.101 39.125 38.000 0.040 0.000 1.288 207 I HN 0.682 nan 8.210 nan 0.000 0.444 208 c N 3.381 121.685 118.600 -0.493 0.000 2.369 208 c HA 0.553 5.123 4.570 0.001 0.000 0.358 208 c C -0.112 173.667 174.090 -0.517 0.000 1.274 208 c CA -0.808 54.904 56.329 -1.028 0.000 1.935 208 c CB -0.542 40.958 42.510 -1.683 0.000 2.431 208 c HN 0.807 nan 8.230 nan 0.000 0.545 209 N N 2.395 120.835 118.700 -0.433 0.000 2.457 209 N HA 0.528 5.268 4.740 0.001 0.000 0.250 209 N C -0.939 174.428 175.510 -0.238 0.000 0.982 209 N CA -0.479 52.421 53.050 -0.250 0.000 0.941 209 N CB 1.595 39.986 38.487 -0.159 0.000 1.120 209 N HN 0.643 nan 8.380 nan 0.000 0.505 210 V N 2.039 121.829 119.914 -0.206 0.000 2.394 210 V HA 0.396 4.516 4.120 0.001 0.000 0.282 210 V C -0.209 175.807 176.094 -0.130 0.000 1.031 210 V CA -0.729 61.460 62.300 -0.184 0.000 0.881 210 V CB 1.108 32.810 31.823 -0.201 0.000 0.982 210 V HN 0.667 nan 8.190 nan 0.000 0.451 211 N N 2.268 120.902 118.700 -0.109 0.000 2.399 211 N HA 0.299 5.040 4.740 0.001 0.000 0.284 211 N C -0.935 174.561 175.510 -0.023 0.000 1.025 211 N CA -0.494 52.517 53.050 -0.065 0.000 0.885 211 N CB 1.215 39.664 38.487 -0.063 0.000 1.339 211 N HN 0.822 nan 8.380 nan 0.000 0.487 212 H N 4.473 123.466 119.070 -0.128 0.000 2.645 212 H HA 0.211 4.767 4.556 0.001 0.000 0.257 212 H C 0.360 175.645 175.328 -0.070 0.000 1.269 212 H CA -0.505 55.468 56.048 -0.124 0.000 1.409 212 H CB 0.693 30.371 29.762 -0.141 0.000 1.434 212 H HN 0.473 nan 8.280 nan 0.000 0.505 213 K N 2.556 122.844 120.400 -0.186 0.000 2.059 213 K HA -0.138 4.182 4.320 0.001 0.000 0.212 213 K C -0.930 175.505 176.600 -0.276 0.000 1.050 213 K CA 1.402 57.577 56.287 -0.187 0.000 0.927 213 K CB -1.080 31.346 32.500 -0.124 0.000 0.714 213 K HN 0.524 nan 8.250 nan 0.000 0.447 214 P HA -0.163 nan 4.420 nan 0.000 0.215 214 P C 1.411 178.543 177.300 -0.280 0.000 1.163 214 P CA 2.051 64.931 63.100 -0.367 0.000 0.894 214 P CB -0.109 31.313 31.700 -0.464 0.000 0.791 215 S N -2.860 112.610 115.700 -0.383 0.000 2.593 215 S HA 0.082 4.552 4.470 0.001 0.000 0.217 215 S C 0.822 175.392 174.600 -0.050 0.000 0.966 215 S CA 0.226 58.375 58.200 -0.085 0.000 0.914 215 S CB -1.204 62.070 63.200 0.124 0.000 0.776 215 S HN 0.050 nan 8.310 nan 0.000 0.523 216 N N 1.200 119.842 118.700 -0.096 0.000 2.725 216 N HA -0.140 4.600 4.740 0.001 0.000 0.251 216 N C -1.297 174.197 175.510 -0.026 0.000 1.031 216 N CA 1.147 54.163 53.050 -0.057 0.000 0.720 216 N CB -1.769 36.695 38.487 -0.039 0.000 0.930 216 N HN 0.567 nan 8.380 nan 0.000 0.543 217 T N 1.166 115.714 114.554 -0.011 0.000 2.791 217 T HA 0.425 4.776 4.350 0.001 0.000 0.288 217 T C -0.050 174.644 174.700 -0.011 0.000 0.999 217 T CA -0.669 61.436 62.100 0.009 0.000 0.952 217 T CB 1.318 70.219 68.868 0.055 0.000 0.938 217 T HN 0.109 nan 8.240 nan 0.000 0.444 218 K N 2.336 122.718 120.400 -0.030 0.000 2.323 218 K HA 0.725 5.045 4.320 0.001 0.000 0.259 218 K C -1.116 175.448 176.600 -0.060 0.000 0.947 218 K CA -0.798 55.459 56.287 -0.049 0.000 0.819 218 K CB 2.154 34.626 32.500 -0.047 0.000 1.109 218 K HN 0.297 nan 8.250 nan 0.000 0.429 219 V N 2.463 122.327 119.914 -0.084 0.000 2.638 219 V HA 0.289 4.409 4.120 0.001 0.000 0.306 219 V C -0.988 175.036 176.094 -0.115 0.000 1.052 219 V CA -1.025 61.218 62.300 -0.095 0.000 0.885 219 V CB 2.090 33.846 31.823 -0.111 0.000 0.999 219 V HN 0.715 nan 8.190 nan 0.000 0.424 220 D N 3.146 123.487 120.400 -0.098 0.000 2.192 220 D HA 0.565 5.205 4.640 0.001 0.000 0.246 220 D C -0.485 175.759 176.300 -0.093 0.000 1.042 220 D CA -0.543 53.395 54.000 -0.104 0.000 0.847 220 D CB 2.447 43.204 40.800 -0.072 0.000 1.186 220 D HN 0.410 nan 8.370 nan 0.000 0.461 221 K N 1.728 122.062 120.400 -0.109 0.000 2.579 221 K HA 0.208 4.528 4.320 0.001 0.000 0.250 221 K C -0.320 176.273 176.600 -0.011 0.000 0.952 221 K CA -0.729 55.519 56.287 -0.065 0.000 0.857 221 K CB 1.392 33.842 32.500 -0.083 0.000 1.123 221 K HN 0.193 nan 8.250 nan 0.000 0.433 226 E N 4.420 124.704 120.200 0.139 0.000 2.383 226 E HA 0.585 4.936 4.350 0.001 0.000 0.275 226 E C -2.695 173.957 176.600 0.086 0.000 0.918 226 E CA -1.863 54.608 56.400 0.118 0.000 0.764 226 E CB 3.369 33.128 29.700 0.097 0.000 1.252 226 E HN 0.521 nan 8.360 nan 0.000 0.449 227 P HA 0.032 nan 4.420 nan 0.000 0.269 227 P C -0.481 176.846 177.300 0.045 0.000 1.215 227 P CA -0.170 62.961 63.100 0.052 0.000 0.780 227 P CB 0.722 32.449 31.700 0.044 0.000 0.898 228 K N 0.000 120.422 120.400 0.037 0.000 2.780 228 K HA 0.000 4.320 4.320 0.001 0.000 0.191 228 K CA 0.000 56.306 56.287 0.031 0.000 0.838 228 K CB 0.000 32.515 32.500 0.025 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543