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 3hi6_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS RYVMWWVRQA PGKGLEWVSY DATA SEQUENCE IWPSGGNTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcASSY DATA SEQUENCE DFWSNAFDIW GQGTMVTVSS ASTKGPSVFP LAPXXXXXXX STAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTKT DATA SEQUENCE YTcNVDHKPS NTKVDKRVES 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 0.000 176.636 176.600 0.059 0.000 1.382 1 E CA 0.000 56.423 56.400 0.038 0.000 0.976 1 E CB 0.000 29.718 29.700 0.031 0.000 0.812 2 V N 0.836 120.781 119.914 0.052 0.000 2.509 2 V HA 0.698 4.819 4.120 0.001 0.000 0.284 2 V C -0.455 175.678 176.094 0.065 0.000 1.047 2 V CA -0.202 62.149 62.300 0.085 0.000 0.952 2 V CB 1.457 33.275 31.823 -0.008 0.000 0.988 2 V HN 0.622 nan 8.190 nan 0.000 0.469 3 Q N 3.646 123.526 119.800 0.134 0.000 2.418 3 Q HA 0.613 4.954 4.340 0.001 0.000 0.282 3 Q C -1.727 174.368 176.000 0.158 0.000 1.044 3 Q CA -0.765 55.104 55.803 0.109 0.000 0.813 3 Q CB 3.160 31.948 28.738 0.083 0.000 1.428 3 Q HN 0.835 nan 8.270 nan 0.000 0.402 4 L N 2.531 123.828 121.223 0.124 0.000 2.349 4 L HA 0.497 4.838 4.340 0.001 0.000 0.278 4 L C -1.190 175.738 176.870 0.097 0.000 0.996 4 L CA -0.762 54.148 54.840 0.117 0.000 0.825 4 L CB 1.572 43.700 42.059 0.114 0.000 1.243 4 L HN 0.337 nan 8.230 nan 0.000 0.412 5 L N 3.596 124.861 121.223 0.069 0.000 2.316 5 L HA 0.454 4.795 4.340 0.001 0.000 0.280 5 L C -0.252 176.671 176.870 0.088 0.000 1.006 5 L CA -0.116 54.769 54.840 0.076 0.000 0.836 5 L CB 1.392 43.483 42.059 0.053 0.000 1.221 5 L HN 0.440 nan 8.230 nan 0.000 0.418 6 E N 2.124 122.404 120.200 0.133 0.000 2.349 6 E HA 0.717 5.068 4.350 0.001 0.000 0.265 6 E C -0.498 176.186 176.600 0.140 0.000 1.064 6 E CA -0.140 56.374 56.400 0.190 0.000 0.886 6 E CB 1.200 31.063 29.700 0.272 0.000 1.036 6 E HN 0.661 nan 8.360 nan 0.000 0.413 7 S N -0.462 115.325 115.700 0.144 0.000 2.625 7 S HA 0.753 5.223 4.470 0.001 0.000 0.271 7 S C 0.545 175.189 174.600 0.074 0.000 1.161 7 S CA -0.456 57.798 58.200 0.090 0.000 0.820 7 S CB 1.659 64.901 63.200 0.069 0.000 1.137 7 S HN 0.892 nan 8.310 nan 0.000 0.470 8 G N -0.342 108.476 108.800 0.031 0.000 2.253 8 G HA2 0.053 4.014 3.960 0.001 0.000 0.209 8 G HA3 0.053 4.014 3.960 0.001 0.000 0.209 8 G C 0.674 175.546 174.900 -0.047 0.000 0.997 8 G CA 0.062 45.157 45.100 -0.008 0.000 0.640 8 G HN 1.626 nan 8.290 nan 0.000 0.496 9 G N 0.258 109.037 108.800 -0.034 0.000 2.559 9 G HA2 0.628 4.589 3.960 0.001 0.000 0.235 9 G HA3 0.628 4.589 3.960 0.001 0.000 0.235 9 G C 0.591 175.467 174.900 -0.040 0.000 1.266 9 G CA 1.091 46.162 45.100 -0.048 0.000 0.847 9 G HN 1.649 nan 8.290 nan 0.000 0.583 10 G N -0.427 108.348 108.800 -0.042 0.000 2.428 10 G HA2 0.513 4.473 3.960 0.001 0.000 0.304 10 G HA3 0.513 4.473 3.960 0.001 0.000 0.304 10 G C -1.744 173.148 174.900 -0.012 0.000 1.303 10 G CA -0.752 44.330 45.100 -0.029 0.000 0.825 10 G HN 1.119 nan 8.290 nan 0.000 0.484 11 L N 0.681 121.906 121.223 0.003 0.000 2.275 11 L HA 0.803 5.144 4.340 0.001 0.000 0.288 11 L C -0.449 176.452 176.870 0.051 0.000 1.046 11 L CA -0.561 54.306 54.840 0.046 0.000 0.805 11 L CB 1.375 43.473 42.059 0.065 0.000 1.193 11 L HN 0.445 nan 8.230 nan 0.000 0.426 12 V N 4.341 124.292 119.914 0.063 0.000 2.876 12 V HA 0.457 4.577 4.120 0.001 0.000 0.312 12 V C -0.167 175.967 176.094 0.067 0.000 1.085 12 V CA -0.863 61.464 62.300 0.045 0.000 0.945 12 V CB 1.751 33.581 31.823 0.011 0.000 1.017 12 V HN 0.768 nan 8.190 nan 0.000 0.428 13 Q N 2.648 122.478 119.800 0.050 0.000 2.354 13 Q HA 0.295 4.635 4.340 0.001 0.000 0.244 13 Q C -2.390 173.631 176.000 0.035 0.000 0.969 13 Q CA -1.533 54.296 55.803 0.043 0.000 0.885 13 Q CB 0.867 29.622 28.738 0.028 0.000 1.241 13 Q HN 0.457 nan 8.270 nan 0.000 0.461 14 P HA -0.036 nan 4.420 nan 0.000 0.266 14 P C 0.378 177.691 177.300 0.022 0.000 1.195 14 P CA 0.872 63.990 63.100 0.030 0.000 0.768 14 P CB 0.488 32.200 31.700 0.020 0.000 0.838 15 G N 1.319 110.134 108.800 0.026 0.000 2.241 15 G HA2 -0.177 3.783 3.960 0.001 0.000 0.244 15 G HA3 -0.177 3.783 3.960 0.001 0.000 0.244 15 G C 0.666 175.576 174.900 0.016 0.000 0.998 15 G CA -0.032 45.079 45.100 0.018 0.000 0.621 15 G HN 0.893 nan 8.290 nan 0.000 0.519 16 G N -0.078 108.732 108.800 0.015 0.000 2.588 16 G HA2 0.675 4.635 3.960 0.001 0.000 0.278 16 G HA3 0.675 4.635 3.960 0.001 0.000 0.278 16 G C 0.347 175.244 174.900 -0.006 0.000 1.307 16 G CA 1.062 46.164 45.100 0.004 0.000 1.016 16 G HN 1.754 nan 8.290 nan 0.000 0.503 17 S N -1.864 113.819 115.700 -0.028 0.000 2.599 17 S HA 0.775 5.246 4.470 0.001 0.000 0.287 17 S C -1.281 173.264 174.600 -0.091 0.000 1.105 17 S CA -0.767 57.397 58.200 -0.061 0.000 0.899 17 S CB 2.135 65.301 63.200 -0.056 0.000 1.100 17 S HN 0.959 nan 8.310 nan 0.000 0.482 18 L N 0.820 121.952 121.223 -0.152 0.000 2.549 18 L HA 0.565 4.905 4.340 0.001 0.000 0.259 18 L C -0.887 175.847 176.870 -0.228 0.000 0.934 18 L CA -0.330 54.408 54.840 -0.171 0.000 0.865 18 L CB 2.221 44.167 42.059 -0.188 0.000 1.352 18 L HN 0.949 nan 8.230 nan 0.000 0.410 19 R N 4.587 124.988 120.500 -0.165 0.000 2.294 19 R HA 0.674 5.014 4.340 0.001 0.000 0.319 19 R C -1.377 174.844 176.300 -0.132 0.000 0.984 19 R CA -0.582 55.427 56.100 -0.151 0.000 0.861 19 R CB 0.738 30.992 30.300 -0.076 0.000 1.104 19 R HN 0.702 nan 8.270 nan 0.000 0.451 20 L N 2.324 123.420 121.223 -0.212 0.000 2.343 20 L HA 0.442 4.783 4.340 0.001 0.000 0.275 20 L C 0.008 176.956 176.870 0.130 0.000 1.056 20 L CA -0.598 54.151 54.840 -0.152 0.000 0.804 20 L CB 1.925 43.670 42.059 -0.523 0.000 1.203 20 L HN 0.622 nan 8.230 nan 0.000 0.440 21 S N 0.257 116.100 115.700 0.238 0.000 2.568 21 S HA 0.515 4.985 4.470 0.001 0.000 0.293 21 S C -1.159 173.614 174.600 0.288 0.000 1.089 21 S CA -0.589 57.763 58.200 0.253 0.000 0.945 21 S CB 2.127 65.438 63.200 0.185 0.000 1.077 21 S HN 0.716 nan 8.310 nan 0.000 0.485 22 c N 2.858 121.523 118.600 0.108 0.000 2.660 22 c HA 0.763 5.333 4.570 0.001 0.000 0.336 22 c C 0.035 174.048 174.090 -0.128 0.000 1.058 22 c CA -0.501 55.843 56.329 0.025 0.000 1.368 22 c CB -1.256 41.196 42.510 -0.098 0.000 1.884 22 c HN 0.978 nan 8.230 nan 0.000 0.454 23 A N 4.577 127.338 122.820 -0.098 0.000 2.362 23 A HA 0.729 5.050 4.320 0.001 0.000 0.276 23 A C 0.505 178.000 177.584 -0.148 0.000 1.153 23 A CA 0.333 52.269 52.037 -0.168 0.000 0.813 23 A CB 0.433 19.377 19.000 -0.094 0.000 1.081 23 A HN 1.806 nan 8.150 nan 0.000 0.507 24 A N 2.715 125.359 122.820 -0.293 0.000 2.304 24 A HA 0.753 5.074 4.320 0.001 0.000 0.301 24 A C 0.393 177.887 177.584 -0.149 0.000 1.132 24 A CA 0.137 52.070 52.037 -0.174 0.000 0.819 24 A CB 0.425 19.200 19.000 -0.375 0.000 1.094 24 A HN 1.866 nan 8.150 nan 0.000 0.492 25 S N 0.028 115.736 115.700 0.012 0.000 2.546 25 S HA 0.710 5.180 4.470 0.001 0.000 0.274 25 S C 0.415 175.104 174.600 0.149 0.000 1.121 25 S CA 0.005 58.217 58.200 0.020 0.000 0.887 25 S CB 1.322 64.537 63.200 0.025 0.000 1.094 25 S HN 2.588 nan 8.310 nan 0.000 0.474 26 G N 0.660 109.524 108.800 0.107 0.000 2.176 26 G HA2 -0.147 3.814 3.960 0.001 0.000 0.253 26 G HA3 -0.147 3.814 3.960 0.001 0.000 0.253 26 G C -0.208 174.859 174.900 0.279 0.000 0.979 26 G CA 0.526 45.726 45.100 0.167 0.000 0.641 26 G HN 1.889 nan 8.290 nan 0.000 0.530 27 F N -2.000 117.978 119.950 0.046 0.000 2.715 27 F HA 0.735 5.263 4.527 0.001 0.000 0.318 27 F C 0.045 175.932 175.800 0.144 0.000 1.141 27 F CA -0.681 57.366 58.000 0.078 0.000 0.950 27 F CB 0.690 39.705 39.000 0.025 0.000 1.374 27 F HN -0.056 nan 8.300 nan 0.000 0.477 28 T N 2.941 117.625 114.554 0.217 0.000 3.945 28 T HA 0.077 4.427 4.350 0.001 0.000 0.306 28 T C 0.736 175.526 174.700 0.150 0.000 1.475 28 T CA -0.051 62.133 62.100 0.141 0.000 1.177 28 T CB -0.877 68.116 68.868 0.208 0.000 1.272 28 T HN 0.585 nan 8.240 nan 0.000 0.930 29 F N 2.996 122.670 119.950 -0.461 0.000 2.115 29 F HA -0.272 4.256 4.527 0.001 0.000 0.300 29 F C 2.385 178.212 175.800 0.044 0.000 1.092 29 F CA 2.035 59.807 58.000 -0.380 0.000 1.245 29 F CB -0.312 38.387 39.000 -0.501 0.000 0.995 29 F HN 0.505 nan 8.300 nan 0.000 0.481 30 S N -0.115 115.623 115.700 0.062 0.000 2.500 30 S HA -0.140 4.330 4.470 0.001 0.000 0.239 30 S C 1.836 176.387 174.600 -0.082 0.000 0.989 30 S CA 0.826 59.011 58.200 -0.026 0.000 0.951 30 S CB -0.664 62.568 63.200 0.054 0.000 0.759 30 S HN 0.565 nan 8.310 nan 0.000 0.523 31 R N -0.649 119.810 120.500 -0.069 0.000 2.276 31 R HA 0.239 4.579 4.340 0.001 0.000 0.196 31 R C -0.519 175.587 176.300 -0.323 0.000 0.961 31 R CA 0.257 56.157 56.100 -0.334 0.000 1.024 31 R CB 0.056 29.915 30.300 -0.735 0.000 0.940 31 R HN 0.466 nan 8.270 nan 0.000 0.480 32 Y N -0.021 120.245 120.300 -0.056 0.000 2.360 32 Y HA 0.203 4.754 4.550 0.001 0.000 0.337 32 Y C 0.355 176.257 175.900 0.004 0.000 1.039 32 Y CA -0.985 57.160 58.100 0.075 0.000 1.109 32 Y CB 1.470 40.039 38.460 0.181 0.000 1.201 32 Y HN -0.319 nan 8.280 nan 0.000 0.458 33 V N 5.456 125.508 119.914 0.229 0.000 2.599 33 V HA -0.016 4.104 4.120 0.001 0.000 0.300 33 V C 0.183 176.385 176.094 0.180 0.000 1.034 33 V CA 0.177 62.571 62.300 0.156 0.000 1.115 33 V CB -0.005 31.890 31.823 0.120 0.000 0.934 33 V HN 0.631 nan 8.190 nan 0.000 0.485 34 M N 4.530 124.162 119.600 0.054 0.000 2.456 34 M HA 0.495 4.975 4.480 0.001 0.000 0.324 34 M C -1.072 175.252 176.300 0.040 0.000 1.124 34 M CA -0.551 54.817 55.300 0.113 0.000 0.959 34 M CB 1.937 34.563 32.600 0.043 0.000 1.692 34 M HN 0.653 nan 8.290 nan 0.000 0.444 35 W N 0.688 122.025 121.300 0.061 0.000 2.781 35 W HA 0.571 5.231 4.660 0.001 0.000 0.345 35 W C -1.409 175.101 176.519 -0.015 0.000 1.085 35 W CA -0.112 57.338 57.345 0.175 0.000 1.198 35 W CB 1.003 30.618 29.460 0.258 0.000 1.423 35 W HN 0.540 nan 8.180 nan 0.000 0.532 36 W N 1.788 123.445 121.300 0.595 0.000 2.529 36 W HA 0.658 5.319 4.660 0.001 0.000 0.321 36 W C -0.979 175.865 176.519 0.542 0.000 1.047 36 W CA -0.853 56.800 57.345 0.514 0.000 1.216 36 W CB 1.419 31.177 29.460 0.497 0.000 1.357 36 W HN -0.172 nan 8.180 nan 0.000 0.489 37 V N 4.545 124.845 119.914 0.643 0.000 2.638 37 V HA 0.564 4.684 4.120 0.001 0.000 0.306 37 V C -0.188 176.151 176.094 0.408 0.000 1.052 37 V CA -1.306 61.280 62.300 0.476 0.000 0.885 37 V CB 1.649 33.630 31.823 0.264 0.000 0.999 37 V HN 0.598 nan 8.190 nan 0.000 0.424 38 R N 3.351 123.957 120.500 0.178 0.000 2.832 38 R HA 0.829 5.170 4.340 0.001 0.000 0.271 38 R C -0.965 175.352 176.300 0.029 0.000 0.996 38 R CA -0.918 55.114 56.100 -0.113 0.000 0.977 38 R CB 2.326 32.190 30.300 -0.727 0.000 1.168 38 R HN 0.649 nan 8.270 nan 0.000 0.482 39 Q N 1.719 121.526 119.800 0.011 0.000 2.337 39 Q HA 0.431 4.771 4.340 0.001 0.000 0.260 39 Q C -1.350 174.668 176.000 0.030 0.000 0.982 39 Q CA -0.533 55.314 55.803 0.074 0.000 0.734 39 Q CB 2.110 30.963 28.738 0.192 0.000 1.272 39 Q HN 0.853 nan 8.270 nan 0.000 0.461 40 A N 4.808 127.645 122.820 0.028 0.000 2.445 40 A HA 0.451 4.771 4.320 0.001 0.000 0.242 40 A C -2.257 175.362 177.584 0.058 0.000 1.075 40 A CA -1.043 51.022 52.037 0.046 0.000 0.777 40 A CB -0.212 18.817 19.000 0.049 0.000 1.013 40 A HN 0.588 nan 8.150 nan 0.000 0.493 41 P HA 0.114 nan 4.420 nan 0.000 0.258 41 P C 0.925 178.262 177.300 0.062 0.000 1.172 41 P CA 2.163 65.306 63.100 0.072 0.000 0.762 41 P CB 0.139 31.895 31.700 0.092 0.000 0.764 42 G N 1.743 110.575 108.800 0.054 0.000 2.225 42 G HA2 -0.245 3.715 3.960 0.001 0.000 0.267 42 G HA3 -0.245 3.715 3.960 0.001 0.000 0.267 42 G C 0.198 175.122 174.900 0.039 0.000 1.024 42 G CA 0.152 45.278 45.100 0.044 0.000 0.784 42 G HN 0.476 nan 8.290 nan 0.000 0.507 43 K N -0.639 119.785 120.400 0.040 0.000 2.246 43 K HA 0.785 5.105 4.320 0.001 0.000 0.239 43 K C 1.003 177.623 176.600 0.033 0.000 1.089 43 K CA -0.149 56.160 56.287 0.036 0.000 0.892 43 K CB 0.354 32.878 32.500 0.040 0.000 1.334 43 K HN 0.342 nan 8.250 nan 0.000 0.507 44 G N 0.040 108.861 108.800 0.034 0.000 2.525 44 G HA2 0.521 4.481 3.960 0.001 0.000 0.287 44 G HA3 0.521 4.481 3.960 0.001 0.000 0.287 44 G C -0.669 174.263 174.900 0.052 0.000 1.350 44 G CA -0.707 44.413 45.100 0.033 0.000 1.039 44 G HN 0.238 nan 8.290 nan 0.000 0.513 45 L N 0.078 121.337 121.223 0.061 0.000 2.289 45 L HA 0.438 4.779 4.340 0.001 0.000 0.285 45 L C 0.156 177.112 176.870 0.143 0.000 1.049 45 L CA -0.266 54.636 54.840 0.103 0.000 0.804 45 L CB 1.640 43.747 42.059 0.081 0.000 1.195 45 L HN 0.531 nan 8.230 nan 0.000 0.428 46 E N 5.015 125.309 120.200 0.156 0.000 2.216 46 E HA 0.148 4.498 4.350 0.001 0.000 0.260 46 E C -1.165 175.579 176.600 0.241 0.000 0.880 46 E CA -0.804 55.685 56.400 0.147 0.000 0.765 46 E CB 1.152 30.883 29.700 0.052 0.000 1.174 46 E HN 0.561 nan 8.360 nan 0.000 0.417 47 W N 5.318 126.777 121.300 0.266 0.000 2.210 47 W HA 0.221 4.881 4.660 0.001 0.000 0.330 47 W C -0.800 175.972 176.519 0.422 0.000 1.334 47 W CA -0.554 57.033 57.345 0.404 0.000 1.227 47 W CB 0.450 30.241 29.460 0.553 0.000 1.178 47 W HN 0.256 nan 8.180 nan 0.000 0.560 48 V N 2.723 122.973 119.914 0.560 0.000 3.013 48 V HA 0.063 4.184 4.120 0.001 0.000 0.238 48 V C 0.452 176.872 176.094 0.544 0.000 1.161 48 V CA 1.000 63.509 62.300 0.349 0.000 1.170 48 V CB 0.210 32.353 31.823 0.532 0.000 0.917 48 V HN 0.697 nan 8.190 nan 0.000 0.478 49 S N -0.808 115.441 115.700 0.915 0.000 2.547 49 S HA 0.678 5.149 4.470 0.001 0.000 0.270 49 S C -1.835 173.159 174.600 0.656 0.000 1.150 49 S CA -0.567 58.066 58.200 0.722 0.000 0.850 49 S CB 1.784 65.290 63.200 0.510 0.000 1.118 49 S HN 0.446 nan 8.310 nan 0.000 0.461 50 Y N 1.376 121.735 120.300 0.099 0.000 2.615 50 Y HA 0.872 5.422 4.550 0.001 0.000 0.341 50 Y C -1.288 174.549 175.900 -0.105 0.000 1.089 50 Y CA -1.199 56.740 58.100 -0.268 0.000 1.049 50 Y CB 1.102 38.788 38.460 -1.291 0.000 1.296 50 Y HN 0.707 nan 8.280 nan 0.000 0.470 51 I N 1.537 122.138 120.570 0.053 0.000 2.692 51 I HA 0.344 4.514 4.170 0.001 0.000 0.293 51 I C -1.547 174.739 176.117 0.282 0.000 1.200 51 I CA -0.691 60.672 61.300 0.105 0.000 1.036 51 I CB 1.232 39.283 38.000 0.086 0.000 1.258 51 I HN 0.749 nan 8.210 nan 0.000 0.421 52 W N 7.373 128.688 121.300 0.025 0.000 2.093 52 W HA 0.304 4.965 4.660 0.001 0.000 0.352 52 W C -1.660 174.849 176.519 -0.017 0.000 1.294 52 W CA -1.476 55.881 57.345 0.019 0.000 1.290 52 W CB -0.515 28.944 29.460 -0.001 0.000 1.149 52 W HN 0.351 nan 8.180 nan 0.000 0.606 53 P HA -0.137 nan 4.420 nan 0.000 0.215 53 P C -0.138 177.199 177.300 0.062 0.000 1.157 53 P CA 1.950 65.070 63.100 0.034 0.000 0.874 53 P CB 0.307 31.999 31.700 -0.012 0.000 0.790 54 S N -4.428 111.341 115.700 0.115 0.000 2.638 54 S HA 0.547 5.017 4.470 0.001 0.000 0.274 54 S C 0.658 175.341 174.600 0.139 0.000 1.157 54 S CA -0.091 58.169 58.200 0.101 0.000 0.826 54 S CB 1.620 64.855 63.200 0.058 0.000 1.139 54 S HN 0.325 nan 8.310 nan 0.000 0.474 55 G N 0.135 108.982 108.800 0.080 0.000 2.336 55 G HA2 0.037 3.997 3.960 0.001 0.000 0.233 55 G HA3 0.037 3.997 3.960 0.001 0.000 0.233 55 G C 1.039 175.928 174.900 -0.018 0.000 1.053 55 G CA 0.634 45.760 45.100 0.044 0.000 0.625 55 G HN 2.231 nan 8.290 nan 0.000 0.511 56 G N -0.649 108.141 108.800 -0.017 0.000 2.144 56 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 56 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 56 G C -0.052 174.724 174.900 -0.208 0.000 0.988 56 G CA 0.583 45.642 45.100 -0.069 0.000 0.659 56 G HN 1.271 nan 8.290 nan 0.000 0.522 57 N N 1.808 120.285 118.700 -0.372 0.000 2.447 57 N HA 0.451 5.192 4.740 0.001 0.000 0.263 57 N C 0.606 175.725 175.510 -0.651 0.000 1.226 57 N CA 1.237 53.857 53.050 -0.716 0.000 0.906 57 N CB 1.095 38.767 38.487 -1.358 0.000 1.060 57 N HN 0.694 nan 8.380 nan 0.000 0.468 58 T N -0.663 113.407 114.554 -0.807 0.000 2.907 58 T HA 0.718 5.069 4.350 0.001 0.000 0.292 58 T C -0.971 173.003 174.700 -1.211 0.000 1.043 58 T CA -0.709 60.942 62.100 -0.749 0.000 1.003 58 T CB 1.034 69.670 68.868 -0.387 0.000 1.084 58 T HN 0.305 nan 8.240 nan 0.000 0.483 59 Y N -0.276 119.504 120.300 -0.866 0.000 2.534 59 Y HA 0.661 5.211 4.550 0.001 0.000 0.345 59 Y C -1.227 174.350 175.900 -0.539 0.000 1.031 59 Y CA -1.182 56.524 58.100 -0.657 0.000 1.022 59 Y CB 2.143 39.988 38.460 -1.025 0.000 1.292 59 Y HN 0.739 nan 8.280 nan 0.000 0.459 60 Y N 0.260 120.762 120.300 0.336 0.000 2.534 60 Y HA 0.712 5.263 4.550 0.001 0.000 0.345 60 Y C -0.061 175.905 175.900 0.110 0.000 1.031 60 Y CA -1.561 56.692 58.100 0.254 0.000 1.022 60 Y CB 1.800 40.327 38.460 0.111 0.000 1.292 60 Y HN 0.735 nan 8.280 nan 0.000 0.459 61 A N 1.220 123.981 122.820 -0.098 0.000 2.407 61 A HA 0.198 4.519 4.320 0.001 0.000 0.248 61 A C 0.661 178.190 177.584 -0.091 0.000 1.082 61 A CA -0.250 51.582 52.037 -0.341 0.000 0.785 61 A CB 0.168 18.793 19.000 -0.625 0.000 1.020 61 A HN 0.899 nan 8.150 nan 0.000 0.489 62 D N 1.165 121.531 120.400 -0.056 0.000 2.149 62 D HA -0.198 4.442 4.640 0.001 0.000 0.194 62 D C 2.334 178.587 176.300 -0.079 0.000 1.001 62 D CA 2.275 56.257 54.000 -0.029 0.000 0.849 62 D CB -0.312 40.484 40.800 -0.007 0.000 0.939 62 D HN 0.694 nan 8.370 nan 0.000 0.449 63 S N -0.161 115.472 115.700 -0.113 0.000 2.419 63 S HA -0.164 4.307 4.470 0.001 0.000 0.235 63 S C 1.943 176.410 174.600 -0.221 0.000 1.019 63 S CA 1.524 59.642 58.200 -0.136 0.000 0.982 63 S CB -0.492 62.633 63.200 -0.125 0.000 0.789 63 S HN 0.286 nan 8.310 nan 0.000 0.490 64 V N -2.717 117.035 119.914 -0.271 0.000 3.477 64 V HA 0.437 4.557 4.120 0.001 0.000 0.297 64 V C 0.453 176.324 176.094 -0.372 0.000 1.433 64 V CA -0.633 61.358 62.300 -0.515 0.000 1.052 64 V CB -0.672 30.737 31.823 -0.690 0.000 0.895 64 V HN 0.271 nan 8.190 nan 0.000 0.438 65 K N 1.239 121.514 120.400 -0.207 0.000 2.412 65 K HA 0.438 4.758 4.320 0.001 0.000 0.281 65 K C 1.375 177.846 176.600 -0.215 0.000 1.027 65 K CA 1.210 57.377 56.287 -0.200 0.000 0.989 65 K CB 0.465 32.925 32.500 -0.066 0.000 0.935 65 K HN 0.633 nan 8.250 nan 0.000 0.475 66 G N 3.906 112.542 108.800 -0.272 0.000 2.336 66 G HA2 -0.312 3.648 3.960 0.001 0.000 0.233 66 G HA3 -0.312 3.648 3.960 0.001 0.000 0.233 66 G C 0.987 175.799 174.900 -0.146 0.000 1.053 66 G CA 0.337 45.328 45.100 -0.182 0.000 0.625 66 G HN 0.697 nan 8.290 nan 0.000 0.511 67 R N -0.911 119.507 120.500 -0.137 0.000 2.175 67 R HA 0.371 4.711 4.340 0.001 0.000 0.202 67 R C 0.192 176.653 176.300 0.268 0.000 1.018 67 R CA 0.476 56.584 56.100 0.014 0.000 1.029 67 R CB 0.234 30.506 30.300 -0.047 0.000 0.959 67 R HN 0.285 nan 8.270 nan 0.000 0.480 68 F N 0.666 120.506 119.950 -0.184 0.000 2.480 68 F HA 0.380 4.908 4.527 0.002 0.000 0.329 68 F C 0.085 175.785 175.800 -0.166 0.000 1.091 68 F CA -1.309 56.623 58.000 -0.112 0.000 0.972 68 F CB 2.035 41.046 39.000 0.019 0.000 1.150 68 F HN -0.303 nan 8.300 nan 0.000 0.467 69 T N 4.457 119.114 114.554 0.171 0.000 2.840 69 T HA 0.481 4.832 4.350 0.001 0.000 0.287 69 T C -0.319 174.579 174.700 0.329 0.000 0.991 69 T CA -0.390 61.855 62.100 0.242 0.000 0.964 69 T CB 1.429 70.363 68.868 0.109 0.000 0.954 69 T HN 0.485 nan 8.240 nan 0.000 0.438 70 I N 3.458 124.324 120.570 0.493 0.000 2.499 70 I HA 0.664 4.835 4.170 0.001 0.000 0.296 70 I C 0.009 176.312 176.117 0.311 0.000 0.992 70 I CA 0.119 61.654 61.300 0.392 0.000 1.297 70 I CB 0.838 39.056 38.000 0.362 0.000 1.410 70 I HN 0.861 nan 8.210 nan 0.000 0.507 71 S N 6.648 122.566 115.700 0.365 0.000 2.643 71 S HA 0.692 5.163 4.470 0.001 0.000 0.270 71 S C -1.138 173.719 174.600 0.428 0.000 1.166 71 S CA -1.096 57.301 58.200 0.329 0.000 0.815 71 S CB 2.011 65.376 63.200 0.273 0.000 1.139 71 S HN 0.882 nan 8.310 nan 0.000 0.472 72 R N 0.017 120.748 120.500 0.385 0.000 2.604 72 R HA 0.629 4.970 4.340 0.001 0.000 0.270 72 R C -2.356 174.170 176.300 0.378 0.000 1.052 72 R CA -0.615 55.722 56.100 0.396 0.000 0.902 72 R CB 1.632 32.140 30.300 0.347 0.000 1.233 72 R HN 0.585 nan 8.270 nan 0.000 0.455 73 D N 2.008 122.636 120.400 0.380 0.000 2.472 73 D HA 0.207 4.848 4.640 0.001 0.000 0.234 73 D C -0.244 176.191 176.300 0.226 0.000 1.088 73 D CA -0.513 53.661 54.000 0.289 0.000 0.882 73 D CB 1.099 42.100 40.800 0.334 0.000 1.037 73 D HN 0.519 nan 8.370 nan 0.000 0.520 74 N N 0.829 119.679 118.700 0.251 0.000 2.381 74 N HA -0.145 4.595 4.740 0.001 0.000 0.182 74 N C 1.714 177.308 175.510 0.141 0.000 1.025 74 N CA 0.767 53.980 53.050 0.272 0.000 0.888 74 N CB 0.110 38.724 38.487 0.211 0.000 0.965 74 N HN 0.458 nan 8.380 nan 0.000 0.438 75 S N -0.325 115.432 115.700 0.095 0.000 2.461 75 S HA 0.065 4.536 4.470 0.001 0.000 0.228 75 S C 1.410 176.019 174.600 0.015 0.000 1.005 75 S CA 0.624 58.855 58.200 0.051 0.000 0.942 75 S CB 0.058 63.288 63.200 0.050 0.000 0.776 75 S HN 0.187 nan 8.310 nan 0.000 0.514 76 K N 0.574 120.973 120.400 -0.001 0.000 2.358 76 K HA 0.253 4.574 4.320 0.001 0.000 0.200 76 K C -0.437 176.045 176.600 -0.196 0.000 1.030 76 K CA -0.117 56.135 56.287 -0.057 0.000 1.097 76 K CB 0.130 32.626 32.500 -0.007 0.000 0.862 76 K HN 0.143 nan 8.250 nan 0.000 0.534 77 N N 1.909 120.438 118.700 -0.284 0.000 2.725 77 N HA -0.130 4.610 4.740 0.001 0.000 0.251 77 N C -1.347 173.448 175.510 -1.191 0.000 1.031 77 N CA 1.178 53.747 53.050 -0.801 0.000 0.720 77 N CB -1.315 36.824 38.487 -0.579 0.000 0.930 77 N HN 0.116 nan 8.380 nan 0.000 0.543 78 T N 0.240 114.294 114.554 -0.834 0.000 2.876 78 T HA 0.643 4.993 4.350 0.001 0.000 0.289 78 T C -0.223 174.202 174.700 -0.458 0.000 1.014 78 T CA -0.620 61.102 62.100 -0.631 0.000 0.986 78 T CB 2.393 71.003 68.868 -0.430 0.000 1.021 78 T HN 0.178 nan 8.240 nan 0.000 0.458 79 L N 3.094 124.092 121.223 -0.375 0.000 2.346 79 L HA 0.744 5.084 4.340 0.001 0.000 0.274 79 L C -1.810 174.963 176.870 -0.161 0.000 1.007 79 L CA -0.540 54.273 54.840 -0.045 0.000 0.818 79 L CB 1.010 43.161 42.059 0.154 0.000 1.284 79 L HN 0.630 nan 8.230 nan 0.000 0.424 80 Y N 4.237 124.826 120.300 0.482 0.000 2.570 80 Y HA 0.730 5.280 4.550 0.001 0.000 0.345 80 Y C -0.952 175.167 175.900 0.366 0.000 1.014 80 Y CA -0.946 57.387 58.100 0.389 0.000 1.063 80 Y CB 1.930 40.502 38.460 0.187 0.000 1.272 80 Y HN 0.482 nan 8.280 nan 0.000 0.477 81 L N 2.511 123.786 121.223 0.087 0.000 2.446 81 L HA 0.484 4.825 4.340 0.001 0.000 0.268 81 L C -1.198 175.498 176.870 -0.291 0.000 0.975 81 L CA -0.698 53.965 54.840 -0.294 0.000 0.848 81 L CB 1.630 43.011 42.059 -1.129 0.000 1.225 81 L HN 0.662 nan 8.230 nan 0.000 0.410 82 Q N 5.149 124.851 119.800 -0.163 0.000 2.349 82 Q HA 0.568 4.909 4.340 0.001 0.000 0.254 82 Q C -1.402 174.412 176.000 -0.309 0.000 0.980 82 Q CA 0.271 55.960 55.803 -0.190 0.000 0.924 82 Q CB 0.953 29.644 28.738 -0.079 0.000 1.209 82 Q HN 0.674 nan 8.270 nan 0.000 0.445 83 M N 4.079 123.395 119.600 -0.474 0.000 2.149 83 M HA 0.481 4.962 4.480 0.001 0.000 0.342 83 M C -0.629 175.551 176.300 -0.200 0.000 1.068 83 M CA -0.550 54.348 55.300 -0.670 0.000 0.991 83 M CB 1.315 33.253 32.600 -1.103 0.000 1.596 83 M HN 0.508 nan 8.290 nan 0.000 0.439 84 N N 0.417 119.141 118.700 0.040 0.000 2.453 84 N HA 0.413 5.153 4.740 0.001 0.000 0.290 84 N C -0.448 175.133 175.510 0.119 0.000 1.250 84 N CA -0.425 52.657 53.050 0.052 0.000 0.815 84 N CB 1.895 40.398 38.487 0.027 0.000 1.381 84 N HN 0.669 nan 8.380 nan 0.000 0.510 85 S N -0.167 115.569 115.700 0.061 0.000 3.559 85 S HA -0.186 4.285 4.470 0.001 0.000 0.369 85 S C 0.244 174.897 174.600 0.087 0.000 0.987 85 S CA 0.189 58.421 58.200 0.054 0.000 1.187 85 S CB -1.623 61.597 63.200 0.033 0.000 0.914 85 S HN 0.389 nan 8.310 nan 0.000 0.480 86 L N 0.772 122.053 121.223 0.098 0.000 2.456 86 L HA 0.287 4.627 4.340 0.001 0.000 0.272 86 L C 1.037 177.963 176.870 0.093 0.000 1.189 86 L CA 0.417 55.337 54.840 0.134 0.000 0.846 86 L CB 0.433 42.547 42.059 0.092 0.000 1.111 86 L HN 0.328 nan 8.230 nan 0.000 0.475 87 R N 1.313 121.876 120.500 0.105 0.000 2.873 87 R HA 0.481 4.822 4.340 0.001 0.000 0.264 87 R C 0.761 177.113 176.300 0.086 0.000 1.026 87 R CA -0.268 55.875 56.100 0.071 0.000 1.002 87 R CB 1.375 31.701 30.300 0.045 0.000 1.174 87 R HN 0.709 nan 8.270 nan 0.000 0.488 88 A N 1.483 124.342 122.820 0.065 0.000 1.917 88 A HA -0.216 4.104 4.320 0.001 0.000 0.219 88 A C 1.587 179.224 177.584 0.088 0.000 1.182 88 A CA 1.956 54.036 52.037 0.072 0.000 0.633 88 A CB -0.533 18.493 19.000 0.044 0.000 0.819 88 A HN 0.853 nan 8.150 nan 0.000 0.448 89 E N -0.139 120.104 120.200 0.073 0.000 2.478 89 E HA -0.139 4.211 4.350 0.001 0.000 0.198 89 E C 0.039 176.704 176.600 0.109 0.000 1.046 89 E CA 0.976 57.420 56.400 0.073 0.000 0.870 89 E CB -0.395 29.330 29.700 0.042 0.000 0.818 89 E HN 0.550 nan 8.360 nan 0.000 0.527 90 D N 1.531 122.025 120.400 0.156 0.000 2.363 90 D HA -0.012 4.628 4.640 0.001 0.000 0.220 90 D C 0.009 176.506 176.300 0.327 0.000 0.994 90 D CA 0.438 54.605 54.000 0.278 0.000 0.890 90 D CB -0.035 40.977 40.800 0.353 0.000 0.906 90 D HN 0.050 nan 8.370 nan 0.000 0.530 91 T N 1.447 116.134 114.554 0.222 0.000 2.867 91 T HA 0.399 4.749 4.350 0.001 0.000 0.297 91 T C 0.229 175.050 174.700 0.201 0.000 0.989 91 T CA 0.157 62.387 62.100 0.216 0.000 1.159 91 T CB 0.668 69.637 68.868 0.168 0.000 0.928 91 T HN 0.183 nan 8.240 nan 0.000 0.538 92 A N 3.100 126.065 122.820 0.242 0.000 2.489 92 A HA 0.527 4.848 4.320 0.001 0.000 0.293 92 A C -0.978 176.704 177.584 0.162 0.000 1.004 92 A CA -0.869 51.242 52.037 0.123 0.000 0.626 92 A CB 0.623 19.583 19.000 -0.065 0.000 1.345 92 A HN 0.558 nan 8.150 nan 0.000 0.447 93 V N 1.284 121.215 119.914 0.028 0.000 2.508 93 V HA 0.296 4.417 4.120 0.001 0.000 0.281 93 V C -0.744 175.269 176.094 -0.135 0.000 1.041 93 V CA 0.462 62.728 62.300 -0.057 0.000 1.016 93 V CB 0.003 31.700 31.823 -0.209 0.000 0.984 93 V HN 0.634 nan 8.190 nan 0.000 0.478 94 Y N 4.514 124.759 120.300 -0.093 0.000 2.335 94 Y HA 0.532 5.082 4.550 0.001 0.000 0.339 94 Y C -0.214 175.754 175.900 0.114 0.000 0.987 94 Y CA -0.429 57.739 58.100 0.115 0.000 1.140 94 Y CB 1.156 39.720 38.460 0.175 0.000 1.173 94 Y HN 0.535 nan 8.280 nan 0.000 0.486 95 Y N 2.044 122.650 120.300 0.510 0.000 2.387 95 Y HA 0.486 5.036 4.550 0.001 0.000 0.336 95 Y C 0.321 176.400 175.900 0.298 0.000 1.067 95 Y CA -1.430 56.918 58.100 0.414 0.000 1.114 95 Y CB 1.072 39.793 38.460 0.435 0.000 1.208 95 Y HN 0.654 nan 8.280 nan 0.000 0.458 96 c N 0.787 119.450 118.600 0.104 0.000 2.370 96 c HA 1.009 5.580 4.570 0.001 0.000 0.354 96 c C 0.004 174.003 174.090 -0.151 0.000 1.218 96 c CA -0.718 55.397 56.329 -0.356 0.000 2.154 96 c CB 0.105 42.108 42.510 -0.844 0.000 2.391 96 c HN 1.022 nan 8.230 nan 0.000 0.540 97 A N 2.195 124.905 122.820 -0.184 0.000 2.594 97 A HA 0.861 5.182 4.320 0.001 0.000 0.295 97 A C -0.304 177.303 177.584 0.038 0.000 1.071 97 A CA -0.063 51.805 52.037 -0.282 0.000 0.685 97 A CB 1.161 19.590 19.000 -0.952 0.000 1.285 97 A HN 1.874 nan 8.150 nan 0.000 0.405 98 S N 0.588 116.285 115.700 -0.006 0.000 2.608 98 S HA 0.694 5.165 4.470 0.001 0.000 0.291 98 S C 0.128 174.836 174.600 0.180 0.000 1.146 98 S CA -0.436 57.847 58.200 0.138 0.000 1.043 98 S CB 1.430 64.566 63.200 -0.107 0.000 1.037 98 S HN 0.809 nan 8.310 nan 0.000 0.520 99 S N 1.818 117.739 115.700 0.368 0.000 2.510 99 S HA 0.194 4.664 4.470 0.001 0.000 0.279 99 S C -0.452 174.253 174.600 0.175 0.000 1.284 99 S CA -0.372 57.971 58.200 0.239 0.000 1.059 99 S CB -0.386 63.017 63.200 0.337 0.000 0.901 99 S HN 0.619 nan 8.310 nan 0.000 0.491 100 Y N 3.695 123.925 120.300 -0.117 0.000 2.712 100 Y HA -0.004 4.547 4.550 0.001 0.000 0.333 100 Y C 0.936 176.699 175.900 -0.229 0.000 1.225 100 Y CA 0.809 58.821 58.100 -0.147 0.000 1.499 100 Y CB 0.086 38.431 38.460 -0.191 0.000 1.288 100 Y HN 0.891 nan 8.280 nan 0.000 0.575 101 D N 4.908 124.776 120.400 -0.887 0.000 2.723 101 D HA -0.300 4.340 4.640 0.001 0.000 0.236 101 D C 0.104 175.797 176.300 -1.011 0.000 1.138 101 D CA 1.560 54.914 54.000 -1.076 0.000 0.676 101 D CB -1.207 39.027 40.800 -0.943 0.000 1.069 101 D HN 0.650 nan 8.370 nan 0.000 0.430 102 F N -3.780 115.746 119.950 -0.707 0.000 2.559 102 F HA -0.314 4.213 4.527 0.001 0.000 0.681 102 F C 1.308 176.876 175.800 -0.388 0.000 0.488 102 F CA 2.340 59.815 58.000 -0.875 0.000 0.759 102 F CB -2.158 36.069 39.000 -1.290 0.000 1.634 102 F HN 0.384 nan 8.300 nan 0.000 0.264 103 W N 0.803 122.069 121.300 -0.057 0.000 1.169 103 W HA 0.696 5.357 4.660 0.001 0.000 0.249 103 W C 0.222 176.669 176.519 -0.119 0.000 0.845 103 W CA -0.536 56.741 57.345 -0.112 0.000 1.812 103 W CB -0.980 28.323 29.460 -0.262 0.000 0.997 103 W HN 0.305 nan 8.180 nan 0.000 0.436 104 S N 0.759 116.433 115.700 -0.044 0.000 2.626 104 S HA 0.222 4.692 4.470 0.001 0.000 0.257 104 S C 0.714 175.258 174.600 -0.094 0.000 1.288 104 S CA -0.174 58.001 58.200 -0.043 0.000 0.980 104 S CB 0.744 63.916 63.200 -0.046 0.000 0.975 104 S HN 0.264 nan 8.310 nan 0.000 0.577 105 N N 0.604 119.186 118.700 -0.196 0.000 2.276 105 N HA 0.297 5.037 4.740 0.001 0.000 0.212 105 N C -0.050 175.029 175.510 -0.718 0.000 1.127 105 N CA 0.163 52.959 53.050 -0.424 0.000 0.834 105 N CB 0.369 38.680 38.487 -0.293 0.000 1.014 105 N HN 0.708 nan 8.380 nan 0.000 0.491 106 A N 0.188 122.673 122.820 -0.559 0.000 2.294 106 A HA 0.708 5.029 4.320 0.001 0.000 0.330 106 A C -0.675 176.460 177.584 -0.748 0.000 1.133 106 A CA -0.392 51.285 52.037 -0.599 0.000 0.836 106 A CB 0.538 19.337 19.000 -0.336 0.000 1.190 106 A HN 0.056 nan 8.150 nan 0.000 0.492 107 F N 0.325 120.110 119.950 -0.274 0.000 2.421 107 F HA 0.358 4.885 4.527 0.001 0.000 0.337 107 F C 0.991 176.694 175.800 -0.162 0.000 1.105 107 F CA -0.317 57.475 58.000 -0.346 0.000 1.049 107 F CB 1.659 40.300 39.000 -0.598 0.000 1.139 107 F HN 0.769 nan 8.300 nan 0.000 0.479 108 D N 1.731 122.142 120.400 0.018 0.000 2.584 108 D HA 0.204 4.844 4.640 0.001 0.000 0.254 108 D C 0.067 176.348 176.300 -0.031 0.000 1.085 108 D CA 1.060 55.079 54.000 0.031 0.000 0.971 108 D CB 0.259 41.060 40.800 0.002 0.000 1.103 108 D HN 0.346 nan 8.370 nan 0.000 0.453 109 I N 0.319 120.793 120.570 -0.161 0.000 2.441 109 I HA 0.327 4.498 4.170 0.001 0.000 0.295 109 I C -0.949 175.066 176.117 -0.170 0.000 0.994 109 I CA -0.862 60.362 61.300 -0.127 0.000 1.144 109 I CB 1.940 39.775 38.000 -0.275 0.000 1.314 109 I HN 0.035 nan 8.210 nan 0.000 0.445 110 W N 3.357 124.609 121.300 -0.081 0.000 2.627 110 W HA 0.671 5.331 4.660 0.001 0.000 0.339 110 W C 0.638 177.156 176.519 -0.000 0.000 1.058 110 W CA -0.347 56.952 57.345 -0.076 0.000 1.223 110 W CB 1.489 30.838 29.460 -0.185 0.000 1.389 110 W HN 0.486 nan 8.180 nan 0.000 0.541 111 G N 0.714 109.697 108.800 0.306 0.000 2.563 111 G HA2 0.270 4.231 3.960 0.001 0.000 0.283 111 G HA3 0.270 4.231 3.960 0.001 0.000 0.283 111 G C 0.283 175.408 174.900 0.373 0.000 1.309 111 G CA -0.405 44.863 45.100 0.279 0.000 1.022 111 G HN 0.573 nan 8.290 nan 0.000 0.501 112 Q N -1.133 118.835 119.800 0.281 0.000 2.331 112 Q HA 0.405 4.746 4.340 0.001 0.000 0.203 112 Q C 1.067 177.244 176.000 0.294 0.000 0.944 112 Q CA 0.478 56.434 55.803 0.256 0.000 0.892 112 Q CB 0.022 28.848 28.738 0.148 0.000 0.983 112 Q HN 1.461 nan 8.270 nan 0.000 0.482 113 G N -0.777 108.162 108.800 0.231 0.000 2.712 113 G HA2 0.033 3.993 3.960 0.001 0.000 0.686 113 G HA3 0.033 3.993 3.960 0.001 0.000 0.686 113 G C -0.872 174.029 174.900 0.002 0.000 1.181 113 G CA -0.377 44.653 45.100 -0.116 0.000 0.762 113 G HN 0.256 nan 8.290 nan 0.000 0.641 114 T N 0.886 115.448 114.554 0.012 0.000 2.912 114 T HA 0.631 4.982 4.350 0.001 0.000 0.299 114 T C -0.108 174.624 174.700 0.053 0.000 1.052 114 T CA -0.311 61.820 62.100 0.052 0.000 0.996 114 T CB 1.359 70.284 68.868 0.095 0.000 1.070 114 T HN 1.167 nan 8.240 nan 0.000 0.465 115 M N 5.211 124.832 119.600 0.034 0.000 2.188 115 M HA 0.645 5.126 4.480 0.001 0.000 0.357 115 M C -1.497 174.835 176.300 0.053 0.000 1.204 115 M CA -0.334 54.999 55.300 0.055 0.000 1.095 115 M CB 0.812 33.427 32.600 0.026 0.000 1.604 115 M HN 0.335 nan 8.290 nan 0.000 0.464 116 V N 4.715 124.696 119.914 0.112 0.000 2.448 116 V HA 0.599 4.720 4.120 0.001 0.000 0.295 116 V C -0.502 175.660 176.094 0.113 0.000 1.025 116 V CA -0.579 61.752 62.300 0.052 0.000 0.859 116 V CB 1.870 33.648 31.823 -0.074 0.000 0.988 116 V HN 0.902 nan 8.190 nan 0.000 0.431 117 T N 4.369 118.973 114.554 0.083 0.000 2.812 117 T HA 0.591 4.942 4.350 0.001 0.000 0.282 117 T C -0.527 174.255 174.700 0.137 0.000 0.990 117 T CA -0.441 61.736 62.100 0.128 0.000 0.960 117 T CB 1.628 70.562 68.868 0.109 0.000 0.948 117 T HN 0.323 nan 8.240 nan 0.000 0.438 118 V N 2.858 122.865 119.914 0.154 0.000 2.378 118 V HA 0.824 4.945 4.120 0.001 0.000 0.288 118 V C -0.102 176.075 176.094 0.137 0.000 1.016 118 V CA -0.523 61.854 62.300 0.129 0.000 0.840 118 V CB 1.349 33.237 31.823 0.109 0.000 0.994 118 V HN 0.931 nan 8.190 nan 0.000 0.431 119 S N 2.407 118.184 115.700 0.130 0.000 2.542 119 S HA 0.321 4.792 4.470 0.001 0.000 0.276 119 S C 0.816 175.419 174.600 0.006 0.000 1.148 119 S CA 0.130 58.371 58.200 0.069 0.000 0.886 119 S CB 2.066 65.342 63.200 0.127 0.000 1.109 119 S HN 0.971 nan 8.310 nan 0.000 0.458 120 S N 2.447 118.110 115.700 -0.062 0.000 2.515 120 S HA 0.251 4.722 4.470 0.001 0.000 0.231 120 S C 0.954 175.469 174.600 -0.142 0.000 0.987 120 S CA 0.394 58.550 58.200 -0.074 0.000 0.936 120 S CB -0.448 62.710 63.200 -0.070 0.000 0.766 120 S HN 1.227 nan 8.310 nan 0.000 0.528 121 A N 1.832 124.461 122.820 -0.318 0.000 2.488 121 A HA 0.524 4.845 4.320 0.001 0.000 0.249 121 A C 0.516 177.954 177.584 -0.242 0.000 1.083 121 A CA -0.312 51.415 52.037 -0.517 0.000 0.768 121 A CB 0.075 18.280 19.000 -1.325 0.000 1.017 121 A HN 0.340 nan 8.150 nan 0.000 0.496 122 S N 1.053 116.706 115.700 -0.078 0.000 2.601 122 S HA 0.359 4.829 4.470 0.001 0.000 0.271 122 S C 0.665 175.419 174.600 0.257 0.000 1.305 122 S CA -0.355 57.902 58.200 0.095 0.000 1.022 122 S CB 0.717 63.949 63.200 0.054 0.000 0.940 122 S HN 0.788 nan 8.310 nan 0.000 0.525 123 T N 3.353 118.081 114.554 0.290 0.000 2.934 123 T HA 0.205 4.556 4.350 0.001 0.000 0.306 123 T C 0.045 174.901 174.700 0.259 0.000 1.042 123 T CA 0.412 62.703 62.100 0.319 0.000 1.145 123 T CB -0.022 68.968 68.868 0.203 0.000 0.982 123 T HN 0.499 nan 8.240 nan 0.000 0.544 124 K N 1.309 121.899 120.400 0.317 0.000 2.570 124 K HA 0.476 4.797 4.320 0.001 0.000 0.256 124 K C -0.054 176.637 176.600 0.153 0.000 0.939 124 K CA -0.681 55.732 56.287 0.209 0.000 0.833 124 K CB 1.360 33.955 32.500 0.158 0.000 1.318 124 K HN 0.748 nan 8.250 nan 0.000 0.433 125 G N 3.466 112.326 108.800 0.100 0.000 2.569 125 G HA2 0.330 4.290 3.960 0.001 0.000 0.249 125 G HA3 0.330 4.290 3.960 0.001 0.000 0.249 125 G C -2.376 172.479 174.900 -0.075 0.000 1.216 125 G CA -0.870 44.221 45.100 -0.015 0.000 0.845 125 G HN 0.422 nan 8.290 nan 0.000 0.568 126 P HA 0.238 nan 4.420 nan 0.000 0.276 126 P C -0.411 176.811 177.300 -0.130 0.000 1.244 126 P CA -0.431 62.622 63.100 -0.080 0.000 0.801 126 P CB 1.374 32.974 31.700 -0.166 0.000 1.006 127 S N 0.282 115.877 115.700 -0.175 0.000 2.513 127 S HA 0.316 4.786 4.470 0.001 0.000 0.276 127 S C 0.051 174.279 174.600 -0.619 0.000 1.254 127 S CA -0.548 57.395 58.200 -0.428 0.000 1.053 127 S CB 0.419 63.312 63.200 -0.513 0.000 0.958 127 S HN 0.193 nan 8.310 nan 0.000 0.491 128 V N 4.915 124.462 119.914 -0.612 0.000 2.357 128 V HA 0.469 4.590 4.120 0.001 0.000 0.284 128 V C -0.971 174.840 176.094 -0.472 0.000 1.018 128 V CA -0.565 61.473 62.300 -0.437 0.000 0.841 128 V CB 0.147 31.831 31.823 -0.233 0.000 0.991 128 V HN 0.689 nan 8.190 nan 0.000 0.437 129 F N 6.348 126.320 119.950 0.036 0.000 2.480 129 F HA 0.645 5.172 4.527 0.001 0.000 0.329 129 F C -2.093 173.745 175.800 0.063 0.000 1.091 129 F CA -3.128 54.899 58.000 0.045 0.000 0.972 129 F CB 1.670 40.699 39.000 0.048 0.000 1.150 129 F HN 0.273 nan 8.300 nan 0.000 0.467 130 P HA 0.268 nan 4.420 nan 0.000 0.285 130 P C -0.951 176.463 177.300 0.190 0.000 1.259 130 P CA -0.226 62.996 63.100 0.204 0.000 0.794 130 P CB 1.245 33.047 31.700 0.169 0.000 0.940 131 L N 2.619 123.957 121.223 0.191 0.000 2.287 131 L HA 0.454 4.795 4.340 0.001 0.000 0.280 131 L C 0.954 177.896 176.870 0.119 0.000 1.055 131 L CA -0.756 54.171 54.840 0.144 0.000 0.863 131 L CB 0.525 42.674 42.059 0.151 0.000 1.245 131 L HN 0.370 nan 8.230 nan 0.000 0.432 132 A N 5.706 128.582 122.820 0.093 0.000 2.425 132 A HA 0.616 4.937 4.320 0.001 0.000 0.249 132 A C -1.886 175.727 177.584 0.048 0.000 1.084 132 A CA -0.904 51.180 52.037 0.079 0.000 0.781 132 A CB -0.196 18.845 19.000 0.070 0.000 1.019 132 A HN 0.465 nan 8.150 nan 0.000 0.490 142 T N -0.252 114.289 114.554 -0.021 0.000 2.895 142 T HA 0.836 5.186 4.350 0.001 0.000 0.283 142 T C -0.497 174.177 174.700 -0.044 0.000 1.014 142 T CA -0.244 61.834 62.100 -0.036 0.000 1.037 142 T CB 1.454 70.296 68.868 -0.043 0.000 1.006 142 T HN 0.986 nan 8.240 nan 0.000 0.468 143 A N 1.883 124.662 122.820 -0.067 0.000 2.317 143 A HA 0.842 5.162 4.320 0.001 0.000 0.327 143 A C 0.276 177.790 177.584 -0.117 0.000 1.178 143 A CA -0.806 51.186 52.037 -0.075 0.000 0.817 143 A CB 0.685 19.643 19.000 -0.070 0.000 1.189 143 A HN 1.444 nan 8.150 nan 0.000 0.489 144 A N 1.763 124.529 122.820 -0.089 0.000 2.301 144 A HA 0.711 5.031 4.320 0.001 0.000 0.312 144 A C -0.387 177.133 177.584 -0.106 0.000 1.182 144 A CA -0.321 51.655 52.037 -0.103 0.000 0.826 144 A CB 0.022 18.996 19.000 -0.043 0.000 1.134 144 A HN 1.833 nan 8.150 nan 0.000 0.501 145 L N 0.004 121.125 121.223 -0.170 0.000 2.403 145 L HA 1.090 5.430 4.340 0.001 0.000 0.253 145 L C 0.023 176.845 176.870 -0.080 0.000 1.045 145 L CA -0.105 54.673 54.840 -0.104 0.000 0.845 145 L CB 1.397 43.381 42.059 -0.124 0.000 1.447 145 L HN 1.122 nan 8.230 nan 0.000 0.411 146 G N -1.436 107.453 108.800 0.148 0.000 2.554 146 G HA2 0.590 4.550 3.960 0.001 0.000 0.306 146 G HA3 0.590 4.550 3.960 0.001 0.000 0.306 146 G C -2.018 173.180 174.900 0.497 0.000 1.320 146 G CA -0.449 44.883 45.100 0.388 0.000 0.800 146 G HN 0.806 nan 8.290 nan 0.000 0.481 147 c N -0.366 118.498 118.600 0.440 0.000 2.482 147 c HA 0.660 5.231 4.570 0.001 0.000 0.317 147 c C -0.495 173.719 174.090 0.207 0.000 1.197 147 c CA -0.570 55.899 56.329 0.233 0.000 1.432 147 c CB 0.723 43.254 42.510 0.035 0.000 2.062 147 c HN 0.766 nan 8.230 nan 0.000 0.471 148 L N 4.970 126.312 121.223 0.197 0.000 2.255 148 L HA 0.602 4.943 4.340 0.001 0.000 0.289 148 L C -0.471 176.475 176.870 0.126 0.000 1.046 148 L CA 0.289 55.252 54.840 0.205 0.000 0.816 148 L CB 0.832 43.057 42.059 0.276 0.000 1.197 148 L HN 0.518 nan 8.230 nan 0.000 0.427 149 V N 5.975 125.956 119.914 0.112 0.000 2.320 149 V HA 0.404 4.525 4.120 0.001 0.000 0.265 149 V C 0.245 176.454 176.094 0.192 0.000 1.048 149 V CA -0.525 61.807 62.300 0.052 0.000 0.865 149 V CB 0.459 32.275 31.823 -0.011 0.000 1.043 149 V HN 0.731 nan 8.190 nan 0.000 0.474 150 K N 2.722 123.197 120.400 0.125 0.000 2.259 150 K HA 0.445 4.766 4.320 0.001 0.000 0.249 150 K C -0.635 176.066 176.600 0.168 0.000 0.942 150 K CA -0.629 55.770 56.287 0.186 0.000 0.816 150 K CB 1.180 33.816 32.500 0.226 0.000 1.155 150 K HN 0.618 nan 8.250 nan 0.000 0.428 151 D N 1.927 122.402 120.400 0.125 0.000 2.760 151 D HA -0.218 4.423 4.640 0.001 0.000 0.244 151 D C -1.247 175.113 176.300 0.099 0.000 1.123 151 D CA 1.207 55.245 54.000 0.064 0.000 0.719 151 D CB -1.401 39.441 40.800 0.070 0.000 1.045 151 D HN 0.480 nan 8.370 nan 0.000 0.426 152 Y N -1.585 118.741 120.300 0.042 0.000 2.570 152 Y HA 0.806 5.357 4.550 0.001 0.000 0.345 152 Y C -1.057 174.981 175.900 0.231 0.000 1.014 152 Y CA -1.717 56.366 58.100 -0.028 0.000 1.063 152 Y CB 1.663 39.935 38.460 -0.313 0.000 1.272 152 Y HN -0.057 nan 8.280 nan 0.000 0.477 153 F N 3.354 123.421 119.950 0.195 0.000 2.672 153 F HA 0.620 5.148 4.527 0.001 0.000 0.311 153 F C -2.979 173.065 175.800 0.407 0.000 1.113 153 F CA -2.048 56.119 58.000 0.279 0.000 0.996 153 F CB 2.291 41.356 39.000 0.108 0.000 1.286 153 F HN 0.456 nan 8.300 nan 0.000 0.441 154 P HA 0.223 nan 4.420 nan 0.000 0.293 154 P C -1.019 176.298 177.300 0.028 0.000 1.304 154 P CA -0.198 62.435 63.100 -0.777 0.000 0.767 154 P CB 0.801 31.995 31.700 -0.844 0.000 1.247 155 E N 0.494 120.639 120.200 -0.093 0.000 2.408 155 E HA 0.261 4.612 4.350 0.001 0.000 0.259 155 E C -1.926 174.651 176.600 -0.039 0.000 1.110 155 E CA -1.346 55.034 56.400 -0.033 0.000 0.929 155 E CB -0.622 28.872 29.700 -0.342 0.000 0.971 155 E HN 0.313 nan 8.360 nan 0.000 0.438 156 P HA 0.301 nan 4.420 nan 0.000 0.287 156 P C -1.225 176.089 177.300 0.024 0.000 1.290 156 P CA -0.740 62.364 63.100 0.008 0.000 0.889 156 P CB 1.309 32.985 31.700 -0.040 0.000 1.190 157 V N -2.100 117.767 119.914 -0.080 0.000 2.732 157 V HA 0.844 4.964 4.120 0.001 0.000 0.310 157 V C 0.091 176.117 176.094 -0.113 0.000 1.053 157 V CA -0.575 61.614 62.300 -0.186 0.000 0.957 157 V CB 1.006 32.528 31.823 -0.503 0.000 1.018 157 V HN 0.796 nan 8.190 nan 0.000 0.452 158 T N 0.492 114.983 114.554 -0.105 0.000 2.856 158 T HA 0.815 5.165 4.350 0.001 0.000 0.283 158 T C -0.679 173.959 174.700 -0.102 0.000 1.008 158 T CA -0.679 61.373 62.100 -0.080 0.000 0.997 158 T CB 1.580 70.409 68.868 -0.064 0.000 0.992 158 T HN 0.902 nan 8.240 nan 0.000 0.454 159 V N 2.832 122.696 119.914 -0.084 0.000 2.588 159 V HA 0.781 4.902 4.120 0.001 0.000 0.304 159 V C 0.094 176.129 176.094 -0.097 0.000 1.042 159 V CA -0.791 61.431 62.300 -0.130 0.000 0.877 159 V CB 1.628 33.385 31.823 -0.109 0.000 0.996 159 V HN 1.292 nan 8.190 nan 0.000 0.425 160 S N 2.372 117.973 115.700 -0.166 0.000 2.671 160 S HA 0.835 5.306 4.470 0.001 0.000 0.299 160 S C -1.724 172.741 174.600 -0.226 0.000 1.116 160 S CA -0.815 57.342 58.200 -0.072 0.000 0.912 160 S CB 1.922 65.105 63.200 -0.027 0.000 1.130 160 S HN 0.529 nan 8.310 nan 0.000 0.501 161 W N 0.731 122.037 121.300 0.011 0.000 2.656 161 W HA 0.531 5.191 4.660 0.001 0.000 0.327 161 W C -0.213 176.332 176.519 0.044 0.000 1.041 161 W CA -0.235 57.134 57.345 0.040 0.000 1.229 161 W CB 0.830 30.322 29.460 0.054 0.000 1.397 161 W HN 0.847 nan 8.180 nan 0.000 0.479 162 N N 1.725 120.570 118.700 0.243 0.000 2.716 162 N HA -0.252 4.489 4.740 0.001 0.000 0.250 162 N C 0.175 175.732 175.510 0.079 0.000 1.033 162 N CA 1.683 54.821 53.050 0.146 0.000 0.727 162 N CB -1.724 36.865 38.487 0.170 0.000 0.950 162 N HN 0.518 nan 8.380 nan 0.000 0.541 163 S N -3.542 112.183 115.700 0.042 0.000 3.586 163 S HA -0.122 4.349 4.470 0.001 0.000 0.309 163 S C 1.358 175.975 174.600 0.028 0.000 1.195 163 S CA 1.573 59.782 58.200 0.016 0.000 0.895 163 S CB -1.626 61.578 63.200 0.007 0.000 0.983 163 S HN 1.771 nan 8.310 nan 0.000 0.563 164 G N -0.229 108.605 108.800 0.057 0.000 2.175 164 G HA2 -0.104 3.857 3.960 0.001 0.000 0.244 164 G HA3 -0.104 3.857 3.960 0.001 0.000 0.244 164 G C 0.846 175.781 174.900 0.059 0.000 0.982 164 G CA 0.887 46.020 45.100 0.056 0.000 0.641 164 G HN 1.762 nan 8.290 nan 0.000 0.527 165 A N -0.934 121.925 122.820 0.066 0.000 2.066 165 A HA 0.556 4.877 4.320 0.001 0.000 0.218 165 A C 1.142 178.771 177.584 0.075 0.000 1.157 165 A CA 1.679 53.750 52.037 0.057 0.000 0.670 165 A CB 0.072 19.099 19.000 0.046 0.000 0.804 165 A HN 1.348 nan 8.150 nan 0.000 0.453 166 L N 0.625 121.919 121.223 0.119 0.000 2.316 166 L HA 0.497 4.838 4.340 0.001 0.000 0.280 166 L C 0.757 177.685 176.870 0.096 0.000 1.006 166 L CA 0.739 55.650 54.840 0.119 0.000 0.836 166 L CB 1.468 43.645 42.059 0.197 0.000 1.221 166 L HN 0.261 nan 8.230 nan 0.000 0.418 167 T N -1.283 113.289 114.554 0.031 0.000 3.028 167 T HA 0.210 4.561 4.350 0.001 0.000 0.250 167 T C 0.705 175.368 174.700 -0.062 0.000 0.979 167 T CA 0.163 62.263 62.100 0.001 0.000 1.004 167 T CB -0.168 68.701 68.868 0.002 0.000 1.120 167 T HN 0.433 nan 8.240 nan 0.000 0.482 168 S N 1.431 117.093 115.700 -0.062 0.000 2.549 168 S HA 0.451 4.922 4.470 0.001 0.000 0.286 168 S C 1.550 176.063 174.600 -0.146 0.000 1.314 168 S CA 0.464 58.608 58.200 -0.092 0.000 1.062 168 S CB 0.176 63.339 63.200 -0.061 0.000 0.865 168 S HN 1.173 nan 8.310 nan 0.000 0.498 169 G N 1.588 110.275 108.800 -0.189 0.000 2.159 169 G HA2 -0.238 3.723 3.960 0.001 0.000 0.256 169 G HA3 -0.238 3.723 3.960 0.001 0.000 0.256 169 G C 0.054 174.753 174.900 -0.335 0.000 0.977 169 G CA 0.005 44.968 45.100 -0.227 0.000 0.652 169 G HN 0.710 nan 8.290 nan 0.000 0.531 170 V N 0.807 120.498 119.914 -0.373 0.000 2.432 170 V HA 0.563 4.683 4.120 0.001 0.000 0.275 170 V C 0.173 175.968 176.094 -0.498 0.000 1.043 170 V CA -0.339 61.757 62.300 -0.339 0.000 0.925 170 V CB 1.236 32.969 31.823 -0.151 0.000 0.985 170 V HN 0.408 nan 8.190 nan 0.000 0.466 171 H N 1.541 120.512 119.070 -0.165 0.000 2.906 171 H HA 0.428 4.985 4.556 0.001 0.000 0.324 171 H C -0.299 174.817 175.328 -0.354 0.000 0.973 171 H CA -0.391 55.466 56.048 -0.320 0.000 1.321 171 H CB 1.371 30.841 29.762 -0.488 0.000 1.535 171 H HN 0.610 nan 8.280 nan 0.000 0.518 172 T N 4.535 119.007 114.554 -0.137 0.000 2.743 172 T HA 0.236 4.587 4.350 0.001 0.000 0.292 172 T C -0.028 174.596 174.700 -0.126 0.000 0.972 172 T CA -0.547 61.529 62.100 -0.040 0.000 0.967 172 T CB 0.048 68.946 68.868 0.050 0.000 0.926 172 T HN 0.214 nan 8.240 nan 0.000 0.459 173 F N 3.621 123.647 119.950 0.126 0.000 2.406 173 F HA 0.375 4.902 4.527 0.001 0.000 0.327 173 F C -1.543 174.310 175.800 0.089 0.000 1.153 173 F CA -2.318 55.741 58.000 0.098 0.000 1.218 173 F CB -0.123 38.930 39.000 0.088 0.000 1.215 173 F HN 0.338 nan 8.300 nan 0.000 0.570 174 P HA 0.110 nan 4.420 nan 0.000 0.267 174 P C -0.902 176.510 177.300 0.187 0.000 1.200 174 P CA -0.315 62.887 63.100 0.170 0.000 0.772 174 P CB 0.314 32.098 31.700 0.141 0.000 0.855 175 A N 2.555 125.459 122.820 0.139 0.000 2.462 175 A HA 0.294 4.614 4.320 0.001 0.000 0.243 175 A C -0.117 177.598 177.584 0.218 0.000 1.076 175 A CA -0.094 52.044 52.037 0.168 0.000 0.773 175 A CB 0.063 19.060 19.000 -0.004 0.000 1.010 175 A HN 0.436 nan 8.150 nan 0.000 0.493 176 V N 4.101 124.175 119.914 0.265 0.000 2.495 176 V HA 0.441 4.562 4.120 0.001 0.000 0.298 176 V C -0.575 175.664 176.094 0.242 0.000 1.031 176 V CA -0.823 61.613 62.300 0.227 0.000 0.871 176 V CB 1.437 33.331 31.823 0.119 0.000 0.988 176 V HN 0.876 nan 8.190 nan 0.000 0.432 177 L N 7.099 128.409 121.223 0.144 0.000 2.369 177 L HA 0.361 4.701 4.340 0.001 0.000 0.279 177 L C 0.428 177.226 176.870 -0.121 0.000 1.108 177 L CA 0.746 55.459 54.840 -0.212 0.000 0.852 177 L CB 0.774 42.680 42.059 -0.255 0.000 1.169 177 L HN 0.748 nan 8.230 nan 0.000 0.452 178 Q N 2.032 121.742 119.800 -0.150 0.000 2.318 178 Q HA 0.203 4.544 4.340 0.001 0.000 0.222 178 Q C 1.330 177.265 176.000 -0.109 0.000 1.003 178 Q CA 0.245 55.993 55.803 -0.092 0.000 0.936 178 Q CB 0.777 29.471 28.738 -0.073 0.000 1.204 178 Q HN 0.812 nan 8.270 nan 0.000 0.524 179 S N -0.295 115.360 115.700 -0.074 0.000 2.419 179 S HA -0.203 4.268 4.470 0.001 0.000 0.233 179 S C 1.841 176.387 174.600 -0.091 0.000 1.016 179 S CA 1.264 59.421 58.200 -0.072 0.000 0.974 179 S CB -0.440 62.731 63.200 -0.049 0.000 0.786 179 S HN 0.711 nan 8.310 nan 0.000 0.492 180 S N 1.258 116.900 115.700 -0.098 0.000 2.469 180 S HA 0.221 4.691 4.470 0.001 0.000 0.238 180 S C 1.786 176.282 174.600 -0.172 0.000 0.998 180 S CA 0.807 58.940 58.200 -0.112 0.000 0.957 180 S CB -0.990 62.154 63.200 -0.093 0.000 0.764 180 S HN 1.369 nan 8.310 nan 0.000 0.514 181 G N 0.271 108.942 108.800 -0.215 0.000 2.176 181 G HA2 -0.207 3.754 3.960 0.001 0.000 0.253 181 G HA3 -0.207 3.754 3.960 0.001 0.000 0.253 181 G C -0.124 174.516 174.900 -0.433 0.000 0.979 181 G CA 0.286 45.193 45.100 -0.323 0.000 0.641 181 G HN 0.560 nan 8.290 nan 0.000 0.530 182 L N -0.375 120.659 121.223 -0.315 0.000 2.334 182 L HA 0.719 5.060 4.340 0.001 0.000 0.272 182 L C 0.460 177.141 176.870 -0.316 0.000 1.020 182 L CA -1.596 53.099 54.840 -0.240 0.000 0.812 182 L CB 1.027 43.011 42.059 -0.126 0.000 1.264 182 L HN 0.032 nan 8.230 nan 0.000 0.439 183 Y N 0.299 120.430 120.300 -0.282 0.000 2.326 183 Y HA 0.477 5.027 4.550 0.001 0.000 0.324 183 Y C 0.583 176.201 175.900 -0.469 0.000 1.291 183 Y CA 0.054 57.869 58.100 -0.476 0.000 1.348 183 Y CB 1.724 39.688 38.460 -0.827 0.000 1.294 183 Y HN 0.496 nan 8.280 nan 0.000 0.525 184 S N 1.699 117.421 115.700 0.037 0.000 2.537 184 S HA 0.810 5.281 4.470 0.001 0.000 0.270 184 S C -1.925 172.832 174.600 0.261 0.000 1.142 184 S CA -0.653 57.653 58.200 0.177 0.000 0.870 184 S CB 0.542 63.816 63.200 0.123 0.000 1.112 184 S HN 0.593 nan 8.310 nan 0.000 0.466 185 L N 0.621 122.029 121.223 0.308 0.000 2.568 185 L HA 0.903 5.244 4.340 0.001 0.000 0.257 185 L C -0.695 176.322 176.870 0.245 0.000 1.024 185 L CA -0.590 54.410 54.840 0.266 0.000 0.854 185 L CB 1.381 43.614 42.059 0.290 0.000 1.460 185 L HN 0.420 nan 8.230 nan 0.000 0.409 186 S N -0.015 115.855 115.700 0.284 0.000 2.532 186 S HA 0.804 5.275 4.470 0.001 0.000 0.301 186 S C -0.826 174.036 174.600 0.437 0.000 1.083 186 S CA -0.564 57.827 58.200 0.318 0.000 1.025 186 S CB 1.646 65.004 63.200 0.262 0.000 1.056 186 S HN 0.810 nan 8.310 nan 0.000 0.494 187 S N 1.841 117.766 115.700 0.374 0.000 2.502 187 S HA 0.739 5.209 4.470 0.001 0.000 0.304 187 S C -0.747 174.138 174.600 0.475 0.000 1.097 187 S CA -0.623 57.816 58.200 0.400 0.000 1.045 187 S CB 0.521 63.953 63.200 0.385 0.000 1.019 187 S HN 0.693 nan 8.310 nan 0.000 0.481 188 V N 2.519 122.621 119.914 0.313 0.000 2.914 188 V HA 0.993 5.114 4.120 0.001 0.000 0.314 188 V C -0.663 175.336 176.094 -0.158 0.000 1.084 188 V CA -0.702 61.678 62.300 0.133 0.000 0.963 188 V CB 1.477 33.428 31.823 0.214 0.000 1.025 188 V HN 0.677 nan 8.190 nan 0.000 0.432 189 V N 2.873 122.531 119.914 -0.427 0.000 2.888 189 V HA 0.821 4.941 4.120 0.001 0.000 0.309 189 V C -0.053 175.802 176.094 -0.399 0.000 1.114 189 V CA 0.493 62.473 62.300 -0.534 0.000 0.940 189 V CB 2.724 33.957 31.823 -0.983 0.000 1.021 189 V HN 1.454 nan 8.190 nan 0.000 0.426 190 T N 3.533 117.920 114.554 -0.278 0.000 2.829 190 T HA 0.822 5.173 4.350 0.001 0.000 0.282 190 T C -0.475 174.083 174.700 -0.238 0.000 0.990 190 T CA -0.224 61.749 62.100 -0.213 0.000 1.028 190 T CB 1.335 70.137 68.868 -0.109 0.000 0.951 190 T HN 1.566 nan 8.240 nan 0.000 0.460 191 V N -0.800 118.971 119.914 -0.238 0.000 3.159 191 V HA 0.835 4.955 4.120 0.001 0.000 0.308 191 V C -3.230 172.801 176.094 -0.104 0.000 1.190 191 V CA -3.296 58.881 62.300 -0.205 0.000 1.037 191 V CB 1.664 33.246 31.823 -0.402 0.000 1.060 191 V HN 0.680 nan 8.190 nan 0.000 0.437 192 P HA 0.233 nan 4.420 nan 0.000 0.271 192 P C 0.972 178.276 177.300 0.007 0.000 1.220 192 P CA 0.360 63.455 63.100 -0.008 0.000 0.768 192 P CB 1.098 32.807 31.700 0.015 0.000 0.848 193 S N 1.613 117.312 115.700 -0.001 0.000 2.419 193 S HA -0.183 4.288 4.470 0.001 0.000 0.235 193 S C 1.663 176.283 174.600 0.033 0.000 1.019 193 S CA 1.533 59.739 58.200 0.010 0.000 0.982 193 S CB -1.384 61.818 63.200 0.003 0.000 0.789 193 S HN 0.525 nan 8.310 nan 0.000 0.490 194 S N 2.252 117.971 115.700 0.031 0.000 2.474 194 S HA -0.055 4.416 4.470 0.001 0.000 0.235 194 S C 1.891 176.522 174.600 0.053 0.000 0.997 194 S CA 0.833 59.054 58.200 0.035 0.000 0.949 194 S CB -0.780 62.435 63.200 0.025 0.000 0.766 194 S HN 0.796 nan 8.310 nan 0.000 0.517 195 S N 1.659 117.408 115.700 0.082 0.000 2.527 195 S HA 0.205 4.676 4.470 0.001 0.000 0.222 195 S C 1.654 176.348 174.600 0.156 0.000 0.985 195 S CA 0.009 58.279 58.200 0.118 0.000 0.921 195 S CB -0.765 62.547 63.200 0.186 0.000 0.772 195 S HN 0.517 nan 8.310 nan 0.000 0.529 196 L N 0.932 122.252 121.223 0.161 0.000 2.191 196 L HA 0.053 4.393 4.340 0.001 0.000 0.212 196 L C 2.582 179.514 176.870 0.102 0.000 1.103 196 L CA 1.197 56.144 54.840 0.178 0.000 0.769 196 L CB -0.735 41.397 42.059 0.121 0.000 0.908 196 L HN 0.579 nan 8.230 nan 0.000 0.438 197 G N -1.526 107.312 108.800 0.063 0.000 3.088 197 G HA2 -0.039 3.921 3.960 0.001 0.000 0.217 197 G HA3 -0.039 3.921 3.960 0.001 0.000 0.217 197 G C 1.188 176.098 174.900 0.016 0.000 1.159 197 G CA 0.815 45.937 45.100 0.037 0.000 0.760 197 G HN 0.411 nan 8.290 nan 0.000 0.550 198 T N -3.189 111.370 114.554 0.008 0.000 3.144 198 T HA 0.442 4.793 4.350 0.001 0.000 0.290 198 T C 0.229 174.896 174.700 -0.056 0.000 0.966 198 T CA -0.349 61.742 62.100 -0.015 0.000 0.907 198 T CB 0.587 69.452 68.868 -0.004 0.000 1.152 198 T HN 0.093 nan 8.240 nan 0.000 0.532 199 K N 0.844 121.181 120.400 -0.104 0.000 2.527 199 K HA 0.569 4.889 4.320 0.001 0.000 0.260 199 K C -1.355 175.036 176.600 -0.348 0.000 0.937 199 K CA -0.672 55.461 56.287 -0.256 0.000 0.826 199 K CB 2.273 34.534 32.500 -0.400 0.000 1.359 199 K HN -0.052 nan 8.250 nan 0.000 0.434 200 T N 1.872 116.224 114.554 -0.337 0.000 2.799 200 T HA 0.358 4.709 4.350 0.001 0.000 0.286 200 T C -1.057 173.440 174.700 -0.339 0.000 0.973 200 T CA -0.332 61.635 62.100 -0.221 0.000 1.035 200 T CB 0.134 68.950 68.868 -0.087 0.000 0.932 200 T HN 0.241 nan 8.240 nan 0.000 0.469 201 Y N 1.796 122.171 120.300 0.125 0.000 2.342 201 Y HA 0.453 5.004 4.550 0.001 0.000 0.338 201 Y C 0.799 176.860 175.900 0.270 0.000 0.965 201 Y CA -0.787 57.449 58.100 0.225 0.000 1.159 201 Y CB 1.330 39.919 38.460 0.214 0.000 1.157 201 Y HN 0.527 nan 8.280 nan 0.000 0.486 202 T N 3.009 117.786 114.554 0.372 0.000 2.848 202 T HA 0.383 4.734 4.350 0.001 0.000 0.285 202 T C -0.708 173.917 174.700 -0.124 0.000 0.995 202 T CA -0.741 61.430 62.100 0.118 0.000 0.970 202 T CB 0.366 69.254 68.868 0.034 0.000 0.976 202 T HN 0.753 nan 8.240 nan 0.000 0.441 203 c N 2.989 121.277 118.600 -0.519 0.000 2.307 203 c HA 0.655 5.225 4.570 0.001 0.000 0.340 203 c C 0.063 173.856 174.090 -0.495 0.000 1.275 203 c CA -1.262 54.464 56.329 -1.004 0.000 1.811 203 c CB -1.302 40.338 42.510 -1.450 0.000 2.372 203 c HN 0.873 nan 8.230 nan 0.000 0.531 204 N N 2.389 120.842 118.700 -0.413 0.000 2.462 204 N HA 0.493 5.234 4.740 0.001 0.000 0.242 204 N C -0.815 174.554 175.510 -0.234 0.000 1.010 204 N CA -0.390 52.517 53.050 -0.239 0.000 0.939 204 N CB 1.427 39.820 38.487 -0.156 0.000 1.127 204 N HN 0.646 nan 8.380 nan 0.000 0.509 205 V N 1.790 121.581 119.914 -0.206 0.000 2.394 205 V HA 0.261 4.382 4.120 0.001 0.000 0.282 205 V C -0.168 175.846 176.094 -0.133 0.000 1.031 205 V CA -0.532 61.657 62.300 -0.184 0.000 0.881 205 V CB 1.385 33.089 31.823 -0.198 0.000 0.982 205 V HN 0.654 nan 8.190 nan 0.000 0.451 206 D N 2.807 123.137 120.400 -0.116 0.000 2.391 206 D HA 0.292 4.932 4.640 0.001 0.000 0.245 206 D C -0.992 175.279 176.300 -0.048 0.000 1.069 206 D CA -0.277 53.677 54.000 -0.077 0.000 0.831 206 D CB 1.292 42.047 40.800 -0.075 0.000 1.204 206 D HN 0.701 nan 8.370 nan 0.000 0.503 207 H N 3.726 122.711 119.070 -0.141 0.000 2.791 207 H HA 0.088 4.644 4.556 0.001 0.000 0.272 207 H C 0.447 175.728 175.328 -0.078 0.000 1.188 207 H CA -0.504 55.461 56.048 -0.139 0.000 1.436 207 H CB 1.303 30.971 29.762 -0.155 0.000 1.467 207 H HN 0.218 nan 8.280 nan 0.000 0.500 208 K N 4.082 124.310 120.400 -0.286 0.000 2.097 208 K HA 0.017 4.337 4.320 0.001 0.000 0.206 208 K C -1.168 175.262 176.600 -0.284 0.000 1.049 208 K CA 0.863 57.014 56.287 -0.226 0.000 0.933 208 K CB -0.616 31.791 32.500 -0.156 0.000 0.717 208 K HN 0.442 nan 8.250 nan 0.000 0.442 209 P HA -0.102 nan 4.420 nan 0.000 0.219 209 P C 0.575 177.769 177.300 -0.176 0.000 1.146 209 P CA 1.466 64.366 63.100 -0.332 0.000 0.808 209 P CB 0.048 31.510 31.700 -0.397 0.000 0.779 210 S N -3.142 112.465 115.700 -0.155 0.000 2.539 210 S HA 0.122 4.593 4.470 0.001 0.000 0.221 210 S C 0.576 175.195 174.600 0.032 0.000 0.987 210 S CA -0.377 57.863 58.200 0.068 0.000 0.929 210 S CB -0.902 62.463 63.200 0.276 0.000 0.832 210 S HN -0.024 nan 8.310 nan 0.000 0.492 211 N N 1.398 120.080 118.700 -0.030 0.000 2.740 211 N HA -0.113 4.627 4.740 0.001 0.000 0.248 211 N C -1.074 174.437 175.510 0.001 0.000 1.062 211 N CA 1.279 54.316 53.050 -0.022 0.000 0.704 211 N CB -1.859 36.619 38.487 -0.015 0.000 0.968 211 N HN 0.527 nan 8.380 nan 0.000 0.547 212 T N 1.075 115.642 114.554 0.022 0.000 2.794 212 T HA 0.458 4.808 4.350 0.001 0.000 0.280 212 T C 0.368 175.066 174.700 -0.003 0.000 0.987 212 T CA -0.410 61.706 62.100 0.027 0.000 0.993 212 T CB 2.001 70.913 68.868 0.073 0.000 0.939 212 T HN 0.011 nan 8.240 nan 0.000 0.449 213 K N 2.451 122.836 120.400 -0.024 0.000 2.545 213 K HA 0.636 4.957 4.320 0.001 0.000 0.252 213 K C -1.456 175.111 176.600 -0.053 0.000 0.948 213 K CA -0.681 55.579 56.287 -0.044 0.000 0.827 213 K CB 2.291 34.766 32.500 -0.041 0.000 1.128 213 K HN 0.285 nan 8.250 nan 0.000 0.429 214 V N 2.821 122.689 119.914 -0.076 0.000 2.588 214 V HA 0.307 4.428 4.120 0.001 0.000 0.304 214 V C -0.978 175.053 176.094 -0.106 0.000 1.042 214 V CA -0.877 61.372 62.300 -0.086 0.000 0.877 214 V CB 2.060 33.821 31.823 -0.102 0.000 0.996 214 V HN 0.692 nan 8.190 nan 0.000 0.425 215 D N 3.658 124.004 120.400 -0.089 0.000 2.278 215 D HA 0.521 5.162 4.640 0.001 0.000 0.245 215 D C -0.535 175.715 176.300 -0.083 0.000 1.052 215 D CA -0.568 53.373 54.000 -0.098 0.000 0.834 215 D CB 2.446 43.205 40.800 -0.069 0.000 1.194 215 D HN 0.347 nan 8.370 nan 0.000 0.481 216 K N 1.570 121.909 120.400 -0.103 0.000 2.502 216 K HA 0.248 4.568 4.320 0.001 0.000 0.254 216 K C -0.667 175.925 176.600 -0.014 0.000 0.947 216 K CA -0.673 55.579 56.287 -0.057 0.000 0.834 216 K CB 1.325 33.783 32.500 -0.070 0.000 1.112 216 K HN 0.191 nan 8.250 nan 0.000 0.427 217 R N 3.306 123.824 120.500 0.029 0.000 2.401 217 R HA 0.244 4.584 4.340 0.001 0.000 0.299 217 R C -0.983 175.390 176.300 0.120 0.000 1.064 217 R CA -0.217 55.930 56.100 0.078 0.000 1.000 217 R CB 0.458 30.794 30.300 0.061 0.000 0.973 217 R HN 0.368 nan 8.270 nan 0.000 0.438 218 V N 6.284 126.316 119.914 0.198 0.000 2.334 218 V HA 0.198 4.319 4.120 0.001 0.000 0.281 218 V C -0.056 176.164 176.094 0.210 0.000 1.016 218 V CA -0.475 61.958 62.300 0.222 0.000 0.832 218 V CB 1.051 33.071 31.823 0.329 0.000 0.999 218 V HN 0.875 nan 8.190 nan 0.000 0.439 219 E N 3.317 123.607 120.200 0.150 0.000 2.281 219 E HA 0.673 5.024 4.350 0.001 0.000 0.262 219 E C -0.477 176.186 176.600 0.105 0.000 0.933 219 E CA -0.807 55.672 56.400 0.131 0.000 0.809 219 E CB 1.810 31.569 29.700 0.098 0.000 1.242 219 E HN 0.422 nan 8.360 nan 0.000 0.418 220 S N 0.000 115.756 115.700 0.093 0.000 2.498 220 S HA 0.000 4.471 4.470 0.001 0.000 0.327 220 S CA 0.000 58.242 58.200 0.070 0.000 1.107 220 S CB 0.000 63.239 63.200 0.064 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517