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 1yaz_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIHEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.313 62.300 0.021 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 Q N 1.561 121.383 119.800 0.036 0.000 2.394 2 Q HA 0.909 5.251 4.340 0.004 0.000 0.273 2 Q C -0.559 175.481 176.000 0.066 0.000 1.089 2 Q CA -0.613 55.226 55.803 0.060 0.000 0.812 2 Q CB 3.044 31.810 28.738 0.045 0.000 1.353 2 Q HN 1.112 nan 8.270 nan 0.000 0.438 3 A N 0.989 123.883 122.820 0.124 0.000 2.566 3 A HA 0.883 5.205 4.320 0.004 0.000 0.292 3 A C -1.703 176.027 177.584 0.244 0.000 1.112 3 A CA -0.618 51.492 52.037 0.122 0.000 0.707 3 A CB 2.169 21.183 19.000 0.023 0.000 1.302 3 A HN 0.432 nan 8.150 nan 0.000 0.409 4 V N -0.566 119.469 119.914 0.201 0.000 3.048 4 V HA 0.825 4.947 4.120 0.004 0.000 0.303 4 V C -0.983 175.223 176.094 0.188 0.000 1.214 4 V CA 0.239 62.665 62.300 0.210 0.000 0.984 4 V CB 1.940 33.828 31.823 0.109 0.000 1.054 4 V HN 2.192 nan 8.190 nan 0.000 0.430 5 A N 4.960 127.910 122.820 0.216 0.000 2.374 5 A HA 0.838 5.160 4.320 0.004 0.000 0.305 5 A C -1.271 176.383 177.584 0.116 0.000 1.053 5 A CA -0.519 51.614 52.037 0.160 0.000 0.726 5 A CB 1.942 21.073 19.000 0.218 0.000 1.229 5 A HN 1.099 nan 8.150 nan 0.000 0.431 6 V N 4.122 124.082 119.914 0.078 0.000 2.350 6 V HA 0.273 4.395 4.120 0.004 0.000 0.276 6 V C -0.110 176.016 176.094 0.053 0.000 1.028 6 V CA -0.218 62.117 62.300 0.059 0.000 0.860 6 V CB 0.949 32.796 31.823 0.040 0.000 0.990 6 V HN 0.736 nan 8.190 nan 0.000 0.453 7 L N 6.030 127.288 121.223 0.058 0.000 2.319 7 L HA 0.538 4.880 4.340 0.004 0.000 0.280 7 L C 0.100 176.986 176.870 0.026 0.000 1.099 7 L CA -0.124 54.744 54.840 0.046 0.000 0.828 7 L CB 0.475 42.572 42.059 0.062 0.000 1.150 7 L HN 0.576 nan 8.230 nan 0.000 0.442 8 K N 1.610 122.018 120.400 0.014 0.000 2.480 8 K HA 0.891 5.213 4.320 0.004 0.000 0.258 8 K C -0.307 176.293 176.600 -0.000 0.000 0.990 8 K CA -0.721 55.571 56.287 0.008 0.000 0.857 8 K CB 2.654 35.159 32.500 0.008 0.000 1.384 8 K HN 0.723 nan 8.250 nan 0.000 0.446 9 G N -0.142 108.658 108.800 -0.000 0.000 2.427 9 G HA2 0.137 4.099 3.960 0.004 0.000 0.306 9 G HA3 0.137 4.099 3.960 0.004 0.000 0.306 9 G C -1.316 173.584 174.900 -0.001 0.000 1.280 9 G CA -0.521 44.577 45.100 -0.004 0.000 0.837 9 G HN 0.511 nan 8.290 nan 0.000 0.482 10 D N 0.289 120.689 120.400 -0.001 0.000 2.462 10 D HA 0.348 4.990 4.640 0.004 0.000 0.221 10 D C 1.402 177.704 176.300 0.003 0.000 1.173 10 D CA 0.595 54.596 54.000 0.002 0.000 0.831 10 D CB 1.193 41.995 40.800 0.002 0.000 1.001 10 D HN 0.485 nan 8.370 nan 0.000 0.499 11 A N -0.109 122.712 122.820 0.003 0.000 2.500 11 A HA 0.533 4.855 4.320 0.004 0.000 0.267 11 A C 1.596 179.182 177.584 0.005 0.000 1.290 11 A CA 0.379 52.419 52.037 0.004 0.000 0.928 11 A CB 0.150 19.153 19.000 0.006 0.000 1.066 11 A HN 0.156 nan 8.150 nan 0.000 0.516 12 G N -1.383 107.419 108.800 0.004 0.000 2.176 12 G HA2 -0.208 3.754 3.960 0.004 0.000 0.253 12 G HA3 -0.208 3.754 3.960 0.004 0.000 0.253 12 G C 0.201 175.103 174.900 0.004 0.000 0.979 12 G CA 0.262 45.364 45.100 0.004 0.000 0.641 12 G HN 0.841 nan 8.290 nan 0.000 0.530 13 V N 1.493 121.409 119.914 0.003 0.000 2.472 13 V HA 0.808 4.930 4.120 0.004 0.000 0.290 13 V C 0.530 176.627 176.094 0.005 0.000 1.037 13 V CA 0.344 62.645 62.300 0.003 0.000 0.908 13 V CB 1.619 33.443 31.823 0.001 0.000 0.985 13 V HN 1.255 nan 8.190 nan 0.000 0.454 14 S N 2.719 118.424 115.700 0.008 0.000 2.625 14 S HA 1.000 5.472 4.470 0.004 0.000 0.271 14 S C -0.491 174.121 174.600 0.019 0.000 1.161 14 S CA -0.098 58.110 58.200 0.013 0.000 0.820 14 S CB 2.172 65.378 63.200 0.011 0.000 1.137 14 S HN 1.577 nan 8.310 nan 0.000 0.470 15 G N -0.590 108.228 108.800 0.029 0.000 2.320 15 G HA2 0.528 4.491 3.960 0.004 0.000 0.296 15 G HA3 0.528 4.491 3.960 0.004 0.000 0.296 15 G C -2.184 172.747 174.900 0.052 0.000 1.306 15 G CA -0.116 45.006 45.100 0.037 0.000 0.836 15 G HN 1.427 nan 8.290 nan 0.000 0.517 16 V N -0.456 119.494 119.914 0.059 0.000 2.760 16 V HA 0.705 4.828 4.120 0.004 0.000 0.309 16 V C -0.572 175.571 176.094 0.082 0.000 1.077 16 V CA -0.679 61.660 62.300 0.064 0.000 0.910 16 V CB 1.845 33.690 31.823 0.036 0.000 1.008 16 V HN 0.805 nan 8.190 nan 0.000 0.424 17 V N 4.388 124.357 119.914 0.092 0.000 2.531 17 V HA 0.542 4.664 4.120 0.004 0.000 0.301 17 V C -0.282 175.756 176.094 -0.094 0.000 1.034 17 V CA -0.892 61.427 62.300 0.031 0.000 0.865 17 V CB 1.945 33.840 31.823 0.119 0.000 0.995 17 V HN 0.817 nan 8.190 nan 0.000 0.424 18 K N 3.801 124.069 120.400 -0.220 0.000 2.207 18 K HA 0.740 5.063 4.320 0.004 0.000 0.255 18 K C -1.585 174.798 176.600 -0.362 0.000 0.941 18 K CA -0.468 55.733 56.287 -0.143 0.000 0.825 18 K CB 2.233 34.688 32.500 -0.076 0.000 1.119 18 K HN 0.451 nan 8.250 nan 0.000 0.430 19 F N 0.842 120.786 119.950 -0.009 0.000 2.546 19 F HA 0.378 4.907 4.527 0.003 0.000 0.320 19 F C 0.005 175.792 175.800 -0.022 0.000 1.076 19 F CA -0.708 57.276 58.000 -0.026 0.000 0.928 19 F CB 2.178 41.166 39.000 -0.021 0.000 1.189 19 F HN 0.452 nan 8.300 nan 0.000 0.465 20 E N 2.088 122.368 120.200 0.134 0.000 2.308 20 E HA 0.348 4.700 4.350 0.004 0.000 0.275 20 E C -1.832 174.811 176.600 0.072 0.000 0.890 20 E CA -0.694 55.755 56.400 0.082 0.000 0.754 20 E CB 2.098 31.818 29.700 0.033 0.000 1.207 20 E HN 0.709 nan 8.360 nan 0.000 0.426 21 Q N 3.590 123.426 119.800 0.060 0.000 2.309 21 Q HA 0.477 4.819 4.340 0.004 0.000 0.254 21 Q C -0.658 175.364 176.000 0.036 0.000 0.938 21 Q CA -0.095 55.738 55.803 0.050 0.000 0.789 21 Q CB 1.593 30.364 28.738 0.056 0.000 1.313 21 Q HN 0.693 nan 8.270 nan 0.000 0.438 22 A N 2.781 125.619 122.820 0.030 0.000 1.930 22 A HA 0.050 4.372 4.320 0.004 0.000 0.217 22 A C 0.576 178.173 177.584 0.022 0.000 1.175 22 A CA 1.716 53.767 52.037 0.024 0.000 0.627 22 A CB 0.014 19.026 19.000 0.021 0.000 0.815 22 A HN 0.803 nan 8.150 nan 0.000 0.443 23 S N -3.454 112.261 115.700 0.025 0.000 2.643 23 S HA 0.381 4.853 4.470 0.004 0.000 0.270 23 S C 0.325 174.942 174.600 0.029 0.000 1.166 23 S CA 0.007 58.221 58.200 0.024 0.000 0.815 23 S CB 0.803 64.016 63.200 0.020 0.000 1.139 23 S HN 0.185 nan 8.310 nan 0.000 0.472 24 E N 0.884 121.101 120.200 0.028 0.000 2.136 24 E HA -0.217 4.136 4.350 0.004 0.000 0.202 24 E C 1.800 178.422 176.600 0.037 0.000 1.019 24 E CA 2.174 58.593 56.400 0.032 0.000 0.819 24 E CB -0.218 29.502 29.700 0.033 0.000 0.739 24 E HN 0.739 nan 8.360 nan 0.000 0.458 25 S N -0.370 115.350 115.700 0.032 0.000 2.486 25 S HA 0.026 4.498 4.470 0.004 0.000 0.220 25 S C 0.771 175.392 174.600 0.037 0.000 1.011 25 S CA -0.211 58.008 58.200 0.033 0.000 0.921 25 S CB 0.245 63.461 63.200 0.025 0.000 0.785 25 S HN -0.016 nan 8.310 nan 0.000 0.517 26 E N 3.720 123.941 120.200 0.036 0.000 2.415 26 E HA 0.305 4.657 4.350 0.004 0.000 0.262 26 E C -2.289 174.341 176.600 0.049 0.000 1.038 26 E CA -1.797 54.626 56.400 0.038 0.000 0.921 26 E CB 0.241 29.961 29.700 0.034 0.000 0.950 26 E HN 0.273 nan 8.360 nan 0.000 0.438 27 P HA 0.101 nan 4.420 nan 0.000 0.274 27 P C -0.614 176.728 177.300 0.070 0.000 1.256 27 P CA -0.377 62.765 63.100 0.070 0.000 0.795 27 P CB 0.623 32.367 31.700 0.074 0.000 1.038 28 T N 0.641 115.248 114.554 0.088 0.000 2.875 28 T HA 0.337 4.689 4.350 0.004 0.000 0.284 28 T C -0.047 174.680 174.700 0.045 0.000 0.995 28 T CA -0.052 62.100 62.100 0.088 0.000 1.060 28 T CB 0.259 69.213 68.868 0.142 0.000 0.967 28 T HN 0.239 nan 8.240 nan 0.000 0.476 29 T N 2.959 117.517 114.554 0.006 0.000 2.767 29 T HA 0.471 4.823 4.350 0.004 0.000 0.288 29 T C -0.190 174.387 174.700 -0.204 0.000 0.963 29 T CA -0.462 61.585 62.100 -0.088 0.000 1.019 29 T CB 0.660 69.492 68.868 -0.059 0.000 0.923 29 T HN 0.295 nan 8.240 nan 0.000 0.468 30 V N 3.625 123.260 119.914 -0.465 0.000 2.417 30 V HA 0.540 4.662 4.120 0.004 0.000 0.291 30 V C -0.047 175.753 176.094 -0.490 0.000 1.024 30 V CA -0.669 61.243 62.300 -0.647 0.000 0.861 30 V CB 1.740 32.959 31.823 -1.007 0.000 0.985 30 V HN 0.941 nan 8.190 nan 0.000 0.436 31 S N 4.290 119.801 115.700 -0.314 0.000 2.500 31 S HA 0.869 5.341 4.470 0.004 0.000 0.301 31 S C -1.175 173.381 174.600 -0.074 0.000 1.092 31 S CA -0.628 57.451 58.200 -0.201 0.000 1.030 31 S CB 1.564 64.655 63.200 -0.183 0.000 1.031 31 S HN 0.751 nan 8.310 nan 0.000 0.483 32 Y N -0.507 119.729 120.300 -0.107 0.000 2.588 32 Y HA 0.803 5.355 4.550 0.003 0.000 0.343 32 Y C -0.858 174.988 175.900 -0.089 0.000 1.065 32 Y CA -1.093 56.953 58.100 -0.089 0.000 1.038 32 Y CB 1.341 39.742 38.460 -0.099 0.000 1.297 32 Y HN 0.600 nan 8.280 nan 0.000 0.467 33 E N 2.652 122.885 120.200 0.056 0.000 2.302 33 E HA 0.622 4.974 4.350 0.004 0.000 0.263 33 E C -2.086 174.542 176.600 0.048 0.000 0.897 33 E CA -0.458 55.945 56.400 0.005 0.000 0.809 33 E CB 1.402 31.080 29.700 -0.037 0.000 1.270 33 E HN 0.762 nan 8.360 nan 0.000 0.410 34 I N 3.092 123.692 120.570 0.051 0.000 2.533 34 I HA 0.661 4.833 4.170 0.004 0.000 0.290 34 I C -0.364 175.756 176.117 0.006 0.000 1.056 34 I CA -0.752 60.560 61.300 0.020 0.000 1.057 34 I CB 1.987 39.974 38.000 -0.021 0.000 1.240 34 I HN 0.531 nan 8.210 nan 0.000 0.423 35 A N 3.453 126.275 122.820 0.004 0.000 2.350 35 A HA 0.866 5.188 4.320 0.004 0.000 0.318 35 A C 0.664 178.249 177.584 0.000 0.000 1.132 35 A CA -0.037 52.001 52.037 0.001 0.000 0.811 35 A CB 1.346 20.346 19.000 0.001 0.000 1.313 35 A HN 1.275 nan 8.150 nan 0.000 0.454 36 G N 0.199 108.999 108.800 0.000 0.000 2.141 36 G HA2 -0.201 3.761 3.960 0.004 0.000 0.242 36 G HA3 -0.201 3.761 3.960 0.004 0.000 0.242 36 G C 0.077 174.978 174.900 0.002 0.000 0.982 36 G CA 0.207 45.308 45.100 0.001 0.000 0.662 36 G HN 0.778 nan 8.290 nan 0.000 0.527 37 N N 0.372 119.071 118.700 -0.000 0.000 2.364 37 N HA 0.446 5.188 4.740 0.004 0.000 0.264 37 N C 0.650 176.162 175.510 0.004 0.000 1.263 37 N CA 0.125 53.176 53.050 0.001 0.000 0.959 37 N CB 0.504 38.988 38.487 -0.005 0.000 1.204 37 N HN 0.224 nan 8.380 nan 0.000 0.550 38 S N 1.534 117.238 115.700 0.006 0.000 2.579 38 S HA 0.193 4.666 4.470 0.004 0.000 0.275 38 S C -2.111 172.492 174.600 0.005 0.000 1.345 38 S CA -0.702 57.502 58.200 0.007 0.000 1.031 38 S CB 0.504 63.710 63.200 0.010 0.000 0.892 38 S HN 0.444 nan 8.310 nan 0.000 0.529 39 P HA 0.219 nan 4.420 nan 0.000 0.279 39 P C -0.633 176.669 177.300 0.004 0.000 1.252 39 P CA -0.424 62.678 63.100 0.003 0.000 0.811 39 P CB 0.234 31.935 31.700 0.003 0.000 1.035 40 N N -1.666 117.036 118.700 0.004 0.000 2.714 40 N HA -0.179 4.563 4.740 0.004 0.000 0.252 40 N C -0.064 175.449 175.510 0.006 0.000 1.014 40 N CA 1.353 54.406 53.050 0.005 0.000 0.735 40 N CB -1.549 36.940 38.487 0.004 0.000 0.924 40 N HN 0.663 nan 8.380 nan 0.000 0.540 41 A N -0.267 122.557 122.820 0.006 0.000 2.483 41 A HA 0.735 5.058 4.320 0.004 0.000 0.286 41 A C -0.488 177.099 177.584 0.006 0.000 1.207 41 A CA -0.606 51.435 52.037 0.007 0.000 0.764 41 A CB 1.781 20.786 19.000 0.008 0.000 1.341 41 A HN 0.137 nan 8.150 nan 0.000 0.428 42 E N 0.544 120.749 120.200 0.008 0.000 2.187 42 E HA 0.530 4.882 4.350 0.004 0.000 0.268 42 E C -1.108 175.498 176.600 0.010 0.000 0.896 42 E CA -0.780 55.624 56.400 0.006 0.000 0.766 42 E CB 1.636 31.343 29.700 0.012 0.000 1.142 42 E HN 0.410 nan 8.360 nan 0.000 0.408 43 R N 0.946 121.445 120.500 -0.002 0.000 2.686 43 R HA 0.384 4.727 4.340 0.004 0.000 0.283 43 R C -0.138 176.173 176.300 0.020 0.000 0.978 43 R CA -0.905 55.204 56.100 0.016 0.000 0.897 43 R CB 1.892 32.194 30.300 0.004 0.000 1.192 43 R HN 0.678 nan 8.270 nan 0.000 0.457 44 G N 1.617 110.442 108.800 0.041 0.000 2.380 44 G HA2 0.230 4.192 3.960 0.004 0.000 0.242 44 G HA3 0.230 4.192 3.960 0.004 0.000 0.242 44 G C -0.972 173.869 174.900 -0.098 0.000 1.298 44 G CA 0.182 45.252 45.100 -0.049 0.000 0.878 44 G HN 0.363 nan 8.290 nan 0.000 0.542 45 F N 3.040 122.702 119.950 -0.479 0.000 2.659 45 F HA 0.505 5.034 4.527 0.003 0.000 0.342 45 F C -0.365 175.332 175.800 -0.172 0.000 1.168 45 F CA -1.229 56.598 58.000 -0.288 0.000 1.003 45 F CB 0.914 39.792 39.000 -0.203 0.000 1.267 45 F HN 0.627 nan 8.300 nan 0.000 0.463 46 H N 4.742 123.792 119.070 -0.033 0.000 2.946 46 H HA 0.638 5.195 4.556 0.003 0.000 0.365 46 H C -0.890 174.406 175.328 -0.053 0.000 1.197 46 H CA -1.240 54.742 56.048 -0.110 0.000 1.131 46 H CB 2.760 32.458 29.762 -0.108 0.000 1.849 46 H HN 0.370 nan 8.280 nan 0.000 0.555 47 I N 2.242 122.872 120.570 0.100 0.000 2.339 47 I HA 0.180 4.353 4.170 0.004 0.000 0.290 47 I C -0.104 176.131 176.117 0.196 0.000 0.994 47 I CA -0.287 61.086 61.300 0.121 0.000 1.191 47 I CB 0.730 38.765 38.000 0.059 0.000 1.343 47 I HN 0.465 nan 8.210 nan 0.000 0.458 48 H N 4.364 123.442 119.070 0.013 0.000 2.525 48 H HA 0.162 4.719 4.556 0.003 0.000 0.340 48 H C 0.480 175.748 175.328 -0.101 0.000 1.168 48 H CA -0.537 55.532 56.048 0.035 0.000 1.247 48 H CB 2.388 32.198 29.762 0.080 0.000 1.568 48 H HN 0.628 nan 8.280 nan 0.000 0.536 49 E N 1.562 121.686 120.200 -0.127 0.000 2.077 49 E HA -0.101 4.251 4.350 0.004 0.000 0.193 49 E C -0.459 175.830 176.600 -0.518 0.000 0.989 49 E CA 1.078 57.209 56.400 -0.448 0.000 0.800 49 E CB 0.314 29.480 29.700 -0.890 0.000 0.746 49 E HN 0.236 nan 8.360 nan 0.000 0.452 50 F N -1.248 118.709 119.950 0.012 0.000 2.507 50 F HA 0.465 4.994 4.527 0.003 0.000 0.327 50 F C 0.938 176.716 175.800 -0.036 0.000 1.068 50 F CA -0.892 57.091 58.000 -0.028 0.000 0.965 50 F CB 1.814 40.814 39.000 -0.001 0.000 1.192 50 F HN -0.174 nan 8.300 nan 0.000 0.476 51 G N 0.694 109.583 108.800 0.148 0.000 4.084 51 G HA2 0.135 4.097 3.960 0.004 0.000 0.293 51 G HA3 0.135 4.097 3.960 0.004 0.000 0.293 51 G C -0.973 173.957 174.900 0.050 0.000 1.303 51 G CA -0.143 44.989 45.100 0.053 0.000 1.289 51 G HN 0.466 nan 8.290 nan 0.000 0.609 52 D N 0.838 121.284 120.400 0.078 0.000 2.392 52 D HA 0.471 5.113 4.640 0.004 0.000 0.228 52 D C 0.552 176.865 176.300 0.022 0.000 1.074 52 D CA -0.701 53.314 54.000 0.026 0.000 0.838 52 D CB 1.660 42.456 40.800 -0.007 0.000 1.067 52 D HN 0.060 nan 8.370 nan 0.000 0.511 53 A N 2.995 125.819 122.820 0.006 0.000 2.610 53 A HA 0.130 4.452 4.320 0.004 0.000 0.286 53 A C 1.508 179.091 177.584 -0.003 0.000 1.306 53 A CA 0.043 52.082 52.037 0.003 0.000 0.942 53 A CB -0.379 18.622 19.000 0.001 0.000 1.112 53 A HN 0.574 nan 8.150 nan 0.000 0.527 54 T N -2.650 111.899 114.554 -0.008 0.000 3.035 54 T HA -0.036 4.316 4.350 0.004 0.000 0.268 54 T C 0.707 175.402 174.700 -0.008 0.000 1.109 54 T CA 1.225 63.318 62.100 -0.012 0.000 1.119 54 T CB -0.250 68.606 68.868 -0.022 0.000 0.900 54 T HN 0.330 nan 8.240 nan 0.000 0.503 55 N N 0.905 119.603 118.700 -0.003 0.000 2.791 55 N HA 0.415 5.157 4.740 0.004 0.000 0.265 55 N C 0.746 176.258 175.510 0.004 0.000 1.580 55 N CA 0.483 53.533 53.050 0.001 0.000 0.809 55 N CB 0.389 38.878 38.487 0.003 0.000 1.178 55 N HN 0.483 nan 8.380 nan 0.000 0.499 56 G N 1.095 109.895 108.800 0.000 0.000 2.596 56 G HA2 -0.349 3.614 3.960 0.004 0.000 0.295 56 G HA3 -0.349 3.614 3.960 0.004 0.000 0.295 56 G C 0.771 175.667 174.900 -0.008 0.000 1.240 56 G CA 0.383 45.481 45.100 -0.003 0.000 0.985 56 G HN 0.542 nan 8.290 nan 0.000 0.555 57 c N 0.419 119.009 118.600 -0.018 0.000 2.791 57 c HA 0.413 4.986 4.570 0.004 0.000 0.270 57 c C 2.771 176.854 174.090 -0.011 0.000 1.257 57 c CA 0.483 56.788 56.329 -0.039 0.000 1.699 57 c CB -1.002 41.456 42.510 -0.087 0.000 1.904 57 c HN 0.530 nan 8.230 nan 0.000 0.603 58 V N 2.091 122.016 119.914 0.017 0.000 2.358 58 V HA -0.151 3.971 4.120 0.004 0.000 0.246 58 V C 2.398 178.539 176.094 0.077 0.000 1.047 58 V CA 2.602 64.931 62.300 0.048 0.000 1.035 58 V CB -0.716 31.130 31.823 0.038 0.000 0.658 58 V HN 0.704 nan 8.190 nan 0.000 0.452 59 S N 0.810 116.546 115.700 0.060 0.000 2.603 59 S HA 0.101 4.573 4.470 0.004 0.000 0.229 59 S C 1.841 176.536 174.600 0.159 0.000 0.972 59 S CA 0.728 58.975 58.200 0.078 0.000 0.935 59 S CB -0.253 62.961 63.200 0.024 0.000 0.769 59 S HN 0.538 nan 8.310 nan 0.000 0.536 60 A N 1.528 124.439 122.820 0.151 0.000 2.121 60 A HA 0.471 4.793 4.320 0.004 0.000 0.218 60 A C 1.630 179.422 177.584 0.347 0.000 1.154 60 A CA 0.769 52.929 52.037 0.206 0.000 0.679 60 A CB -1.252 17.780 19.000 0.054 0.000 0.795 60 A HN 1.386 nan 8.150 nan 0.000 0.458 61 G N -0.965 108.044 108.800 0.348 0.000 2.593 61 G HA2 -0.154 3.808 3.960 0.004 0.000 0.237 61 G HA3 -0.154 3.808 3.960 0.004 0.000 0.237 61 G C -2.555 172.492 174.900 0.244 0.000 1.312 61 G CA -0.155 45.144 45.100 0.332 0.000 0.896 61 G HN 0.540 nan 8.290 nan 0.000 0.574 62 P HA 0.341 nan 4.420 nan 0.000 0.297 62 P C -0.244 176.884 177.300 -0.286 0.000 1.307 62 P CA -0.568 62.443 63.100 -0.149 0.000 0.773 62 P CB 0.524 32.118 31.700 -0.176 0.000 1.265 63 H N -1.224 117.520 119.070 -0.542 0.000 2.790 63 H HA 0.063 4.621 4.556 0.003 0.000 0.358 63 H C -0.058 175.057 175.328 -0.355 0.000 1.103 63 H CA -0.589 55.141 56.048 -0.529 0.000 1.426 63 H CB 0.075 29.558 29.762 -0.466 0.000 1.424 63 H HN 0.266 nan 8.280 nan 0.000 0.599 64 F N 3.328 123.136 119.950 -0.237 0.000 2.533 64 F HA -0.003 4.526 4.527 0.003 0.000 0.378 64 F C 0.144 175.793 175.800 -0.251 0.000 1.070 64 F CA -0.413 57.435 58.000 -0.252 0.000 1.172 64 F CB -0.175 38.709 39.000 -0.194 0.000 1.085 64 F HN 0.482 nan 8.300 nan 0.000 0.552 65 N N 7.966 126.264 118.700 -0.670 0.000 2.700 65 N HA 0.280 5.022 4.740 0.004 0.000 0.242 65 N C -2.196 172.954 175.510 -0.599 0.000 1.541 65 N CA -1.361 51.342 53.050 -0.579 0.000 0.764 65 N CB 0.656 38.865 38.487 -0.462 0.000 1.319 65 N HN 0.238 nan 8.380 nan 0.000 0.518 66 P HA 0.005 nan 4.420 nan 0.000 0.223 66 P C 0.368 177.344 177.300 -0.539 0.000 1.151 66 P CA 0.771 63.410 63.100 -0.770 0.000 0.787 66 P CB -0.008 31.050 31.700 -1.070 0.000 0.788 67 F N 0.266 120.105 119.950 -0.185 0.000 2.660 67 F HA 0.288 4.817 4.527 0.003 0.000 0.302 67 F C 0.946 176.708 175.800 -0.064 0.000 1.103 67 F CA -0.853 57.087 58.000 -0.099 0.000 1.340 67 F CB -0.730 38.219 39.000 -0.085 0.000 1.048 67 F HN -0.180 nan 8.300 nan 0.000 0.551 68 K N 0.816 121.237 120.400 0.036 0.000 3.257 68 K HA -0.205 4.118 4.320 0.004 0.000 0.270 68 K C -0.105 176.545 176.600 0.083 0.000 0.984 68 K CA 0.453 56.764 56.287 0.040 0.000 0.739 68 K CB -1.155 31.363 32.500 0.030 0.000 1.351 68 K HN 0.266 nan 8.250 nan 0.000 0.463 69 K N 0.423 120.901 120.400 0.130 0.000 2.288 69 K HA 0.367 4.690 4.320 0.004 0.000 0.234 69 K C 0.906 177.573 176.600 0.112 0.000 1.037 69 K CA -0.414 55.932 56.287 0.099 0.000 0.914 69 K CB 1.109 33.656 32.500 0.078 0.000 1.197 69 K HN 0.267 nan 8.250 nan 0.000 0.471 70 T N -1.995 112.544 114.554 -0.024 0.000 2.881 70 T HA 0.147 4.499 4.350 0.004 0.000 0.278 70 T C 0.229 174.637 174.700 -0.487 0.000 0.982 70 T CA -0.545 61.495 62.100 -0.099 0.000 0.989 70 T CB 0.720 69.556 68.868 -0.053 0.000 1.058 70 T HN 0.541 nan 8.240 nan 0.000 0.529 71 H N -0.734 117.921 119.070 -0.691 0.000 2.790 71 H HA 0.536 5.094 4.556 0.003 0.000 0.358 71 H C 0.501 175.621 175.328 -0.346 0.000 1.103 71 H CA 1.527 57.119 56.048 -0.760 0.000 1.426 71 H CB -0.051 29.525 29.762 -0.309 0.000 1.424 71 H HN 1.060 nan 8.280 nan 0.000 0.599 72 G N 1.139 109.417 108.800 -0.870 0.000 2.634 72 G HA2 0.560 4.523 3.960 0.004 0.000 0.309 72 G HA3 0.560 4.523 3.960 0.004 0.000 0.309 72 G C -1.402 173.219 174.900 -0.465 0.000 1.299 72 G CA -0.391 44.409 45.100 -0.500 0.000 0.798 72 G HN 0.863 nan 8.290 nan 0.000 0.490 73 A N -0.165 122.516 122.820 -0.231 0.000 2.286 73 A HA 0.736 5.059 4.320 0.004 0.000 0.286 73 A C -1.249 176.259 177.584 -0.127 0.000 1.097 73 A CA -1.107 50.842 52.037 -0.147 0.000 0.821 73 A CB 0.784 19.733 19.000 -0.086 0.000 1.076 73 A HN 0.298 nan 8.150 nan 0.000 0.490 74 P HA -0.121 nan 4.420 nan 0.000 0.219 74 P C 1.178 178.448 177.300 -0.050 0.000 1.146 74 P CA 2.132 65.187 63.100 -0.075 0.000 0.808 74 P CB -0.031 31.602 31.700 -0.112 0.000 0.779 75 T N -5.908 108.614 114.554 -0.053 0.000 3.086 75 T HA 0.129 4.482 4.350 0.004 0.000 0.250 75 T C 0.445 175.123 174.700 -0.036 0.000 1.074 75 T CA -0.331 61.749 62.100 -0.032 0.000 0.988 75 T CB -0.437 68.415 68.868 -0.026 0.000 0.988 75 T HN -0.111 nan 8.240 nan 0.000 0.530 76 D N 1.793 122.160 120.400 -0.055 0.000 2.339 76 D HA 0.264 4.906 4.640 0.004 0.000 0.245 76 D C 1.046 177.317 176.300 -0.048 0.000 1.115 76 D CA -0.373 53.593 54.000 -0.057 0.000 0.917 76 D CB 1.398 42.147 40.800 -0.085 0.000 1.192 76 D HN 0.139 nan 8.370 nan 0.000 0.428 77 E N -0.174 120.001 120.200 -0.042 0.000 2.216 77 E HA 0.012 4.364 4.350 0.004 0.000 0.192 77 E C -0.218 176.356 176.600 -0.042 0.000 0.988 77 E CA 0.499 56.877 56.400 -0.037 0.000 0.834 77 E CB 0.388 30.068 29.700 -0.034 0.000 0.772 77 E HN 0.129 nan 8.360 nan 0.000 0.479 78 V N 2.683 122.564 119.914 -0.056 0.000 2.328 78 V HA 0.448 4.570 4.120 0.004 0.000 0.278 78 V C -0.283 175.744 176.094 -0.111 0.000 1.021 78 V CA -0.424 61.837 62.300 -0.064 0.000 0.838 78 V CB 0.756 32.542 31.823 -0.061 0.000 0.999 78 V HN 0.201 nan 8.190 nan 0.000 0.447 79 R N 2.163 122.599 120.500 -0.107 0.000 2.733 79 R HA 0.566 4.908 4.340 0.004 0.000 0.272 79 R C -1.086 175.158 176.300 -0.093 0.000 1.029 79 R CA -1.086 54.898 56.100 -0.194 0.000 0.888 79 R CB 1.415 31.625 30.300 -0.151 0.000 1.251 79 R HN 0.595 nan 8.270 nan 0.000 0.464 80 H N -0.379 118.646 119.070 -0.076 0.000 2.615 80 H HA 0.109 4.667 4.556 0.003 0.000 0.363 80 H C 1.074 176.353 175.328 -0.082 0.000 1.148 80 H CA -0.617 55.388 56.048 -0.071 0.000 1.401 80 H CB 1.722 31.472 29.762 -0.020 0.000 1.461 80 H HN 0.265 nan 8.280 nan 0.000 0.588 81 V N 2.449 122.355 119.914 -0.015 0.000 2.392 81 V HA -0.215 3.908 4.120 0.004 0.000 0.249 81 V C 2.279 178.410 176.094 0.060 0.000 1.059 81 V CA 2.348 64.638 62.300 -0.017 0.000 1.051 81 V CB -0.684 31.003 31.823 -0.228 0.000 0.658 81 V HN 1.068 nan 8.190 nan 0.000 0.455 82 G N -0.788 108.046 108.800 0.056 0.000 2.776 82 G HA2 -0.087 3.875 3.960 0.004 0.000 0.209 82 G HA3 -0.087 3.875 3.960 0.004 0.000 0.209 82 G C 0.204 175.098 174.900 -0.010 0.000 1.145 82 G CA -0.028 45.109 45.100 0.061 0.000 0.791 82 G HN 0.447 nan 8.290 nan 0.000 0.530 83 D N 0.611 121.008 120.400 -0.005 0.000 2.352 83 D HA 0.282 4.924 4.640 0.004 0.000 0.245 83 D C 1.050 177.373 176.300 0.037 0.000 1.224 83 D CA 0.077 54.058 54.000 -0.032 0.000 0.879 83 D CB 1.169 41.867 40.800 -0.170 0.000 1.057 83 D HN 0.124 nan 8.370 nan 0.000 0.491 84 M N 1.148 120.816 119.600 0.114 0.000 2.475 84 M HA 0.222 4.704 4.480 0.004 0.000 0.283 84 M C 1.103 177.410 176.300 0.012 0.000 1.165 84 M CA -0.270 55.050 55.300 0.034 0.000 0.976 84 M CB 0.436 33.080 32.600 0.073 0.000 1.428 84 M HN 0.523 nan 8.290 nan 0.000 0.495 85 G N 1.732 110.592 108.800 0.100 0.000 2.553 85 G HA2 -0.222 3.740 3.960 0.004 0.000 0.242 85 G HA3 -0.222 3.740 3.960 0.004 0.000 0.242 85 G C -0.563 174.398 174.900 0.101 0.000 1.277 85 G CA -0.704 44.438 45.100 0.070 0.000 0.910 85 G HN 0.451 nan 8.290 nan 0.000 0.576 86 N N -0.019 118.703 118.700 0.036 0.000 2.417 86 N HA 0.602 5.345 4.740 0.004 0.000 0.300 86 N C 0.226 175.712 175.510 -0.040 0.000 1.102 86 N CA 0.257 53.319 53.050 0.020 0.000 0.886 86 N CB 1.949 40.447 38.487 0.019 0.000 1.203 86 N HN 1.183 nan 8.380 nan 0.000 0.496 87 V N -1.120 118.730 119.914 -0.106 0.000 2.612 87 V HA 0.562 4.684 4.120 0.004 0.000 0.301 87 V C 0.114 176.179 176.094 -0.047 0.000 1.046 87 V CA -0.757 61.453 62.300 -0.150 0.000 0.946 87 V CB 1.421 32.981 31.823 -0.437 0.000 1.003 87 V HN 0.407 nan 8.190 nan 0.000 0.459 88 K N 2.285 122.694 120.400 0.015 0.000 2.159 88 K HA 0.591 4.913 4.320 0.004 0.000 0.266 88 K C 0.067 176.679 176.600 0.020 0.000 0.975 88 K CA -0.319 55.977 56.287 0.015 0.000 0.865 88 K CB 1.806 34.321 32.500 0.026 0.000 1.087 88 K HN 1.050 nan 8.250 nan 0.000 0.446 89 T N -0.820 113.739 114.554 0.007 0.000 2.902 89 T HA 0.249 4.602 4.350 0.004 0.000 0.283 89 T C 0.016 174.719 174.700 0.006 0.000 1.009 89 T CA -1.044 61.060 62.100 0.006 0.000 1.051 89 T CB 1.197 70.065 68.868 -0.000 0.000 0.999 89 T HN 0.583 nan 8.240 nan 0.000 0.474 90 D N 0.820 121.223 120.400 0.004 0.000 2.478 90 D HA 0.103 4.745 4.640 0.004 0.000 0.274 90 D C 1.386 177.686 176.300 0.001 0.000 1.234 90 D CA -0.657 53.344 54.000 0.001 0.000 1.069 90 D CB 0.348 41.146 40.800 -0.002 0.000 1.113 90 D HN 0.627 nan 8.370 nan 0.000 0.571 91 E N -0.207 119.993 120.200 -0.000 0.000 2.338 91 E HA -0.185 4.167 4.350 0.004 0.000 0.197 91 E C 0.242 176.842 176.600 -0.000 0.000 1.007 91 E CA 0.815 57.215 56.400 -0.000 0.000 0.849 91 E CB -0.890 28.810 29.700 -0.000 0.000 0.774 91 E HN 0.589 nan 8.360 nan 0.000 0.506 92 N N 0.314 119.013 118.700 -0.002 0.000 2.270 92 N HA 0.199 4.941 4.740 0.004 0.000 0.198 92 N C 0.646 176.155 175.510 -0.001 0.000 1.117 92 N CA 0.350 53.399 53.050 -0.002 0.000 0.845 92 N CB 0.885 39.370 38.487 -0.004 0.000 0.980 92 N HN 0.335 nan 8.380 nan 0.000 0.486 93 G N 0.371 109.171 108.800 -0.000 0.000 2.143 93 G HA2 -0.248 3.715 3.960 0.004 0.000 0.248 93 G HA3 -0.248 3.715 3.960 0.004 0.000 0.248 93 G C -0.196 174.704 174.900 -0.001 0.000 0.991 93 G CA -0.083 45.017 45.100 -0.000 0.000 0.689 93 G HN 0.167 nan 8.290 nan 0.000 0.522 94 V N 0.444 120.357 119.914 -0.001 0.000 2.472 94 V HA 0.802 4.925 4.120 0.004 0.000 0.290 94 V C 0.598 176.696 176.094 0.007 0.000 1.037 94 V CA -0.135 62.165 62.300 -0.001 0.000 0.908 94 V CB 1.738 33.557 31.823 -0.007 0.000 0.985 94 V HN 1.148 nan 8.190 nan 0.000 0.454 95 A N 4.963 127.796 122.820 0.021 0.000 2.303 95 A HA 0.839 5.161 4.320 0.004 0.000 0.320 95 A C -0.465 177.172 177.584 0.088 0.000 1.192 95 A CA -0.630 51.452 52.037 0.074 0.000 0.821 95 A CB 0.916 19.953 19.000 0.062 0.000 1.188 95 A HN 0.787 nan 8.150 nan 0.000 0.492 96 K N 1.794 122.180 120.400 -0.023 0.000 2.501 96 K HA 0.682 5.004 4.320 0.004 0.000 0.252 96 K C -0.252 176.052 176.600 -0.493 0.000 0.934 96 K CA 0.165 56.286 56.287 -0.277 0.000 0.797 96 K CB 2.063 34.469 32.500 -0.157 0.000 1.270 96 K HN 1.397 nan 8.250 nan 0.000 0.431 97 G N 0.579 108.783 108.800 -0.993 0.000 2.320 97 G HA2 0.442 4.404 3.960 0.004 0.000 0.296 97 G HA3 0.442 4.404 3.960 0.004 0.000 0.296 97 G C -1.721 172.783 174.900 -0.661 0.000 1.306 97 G CA -0.344 44.338 45.100 -0.697 0.000 0.836 97 G HN 0.860 nan 8.290 nan 0.000 0.517 98 S N -1.374 114.227 115.700 -0.164 0.000 2.565 98 S HA 0.913 5.385 4.470 0.004 0.000 0.269 98 S C -1.032 173.668 174.600 0.167 0.000 1.153 98 S CA -0.509 57.648 58.200 -0.071 0.000 0.835 98 S CB 1.907 65.024 63.200 -0.138 0.000 1.122 98 S HN 2.159 nan 8.310 nan 0.000 0.462 99 F N -1.514 118.497 119.950 0.100 0.000 2.741 99 F HA 0.784 5.314 4.527 0.005 0.000 0.313 99 F C -1.357 174.496 175.800 0.088 0.000 1.153 99 F CA -1.171 56.887 58.000 0.098 0.000 0.931 99 F CB 1.060 40.142 39.000 0.137 0.000 1.335 99 F HN 0.627 nan 8.300 nan 0.000 0.460 100 K N 0.690 121.256 120.400 0.277 0.000 2.203 100 K HA 0.546 4.868 4.320 0.004 0.000 0.251 100 K C -1.893 174.883 176.600 0.294 0.000 0.944 100 K CA -0.771 55.618 56.287 0.171 0.000 0.829 100 K CB 2.241 34.810 32.500 0.115 0.000 1.125 100 K HN 0.818 nan 8.250 nan 0.000 0.430 101 D N -0.445 120.092 120.400 0.228 0.000 2.857 101 D HA 0.193 4.836 4.640 0.004 0.000 0.227 101 D C -0.264 176.131 176.300 0.159 0.000 1.192 101 D CA -0.367 53.778 54.000 0.241 0.000 0.857 101 D CB 1.892 42.894 40.800 0.336 0.000 1.645 101 D HN 0.264 nan 8.370 nan 0.000 0.482 102 S N 1.788 117.565 115.700 0.128 0.000 2.535 102 S HA 0.160 4.632 4.470 0.004 0.000 0.214 102 S C 1.428 176.092 174.600 0.106 0.000 0.980 102 S CA -0.158 58.103 58.200 0.100 0.000 0.907 102 S CB 0.109 63.354 63.200 0.074 0.000 0.790 102 S HN 0.522 nan 8.310 nan 0.000 0.510 103 L N 0.502 121.799 121.223 0.124 0.000 2.357 103 L HA 0.344 4.686 4.340 0.004 0.000 0.211 103 L C 0.277 177.237 176.870 0.149 0.000 1.075 103 L CA 0.457 55.380 54.840 0.138 0.000 0.830 103 L CB 0.048 42.186 42.059 0.132 0.000 0.996 103 L HN 0.219 nan 8.230 nan 0.000 0.467 104 I N 0.909 121.574 120.570 0.158 0.000 2.556 104 I HA 0.001 4.173 4.170 0.004 0.000 0.284 104 I C -0.010 176.183 176.117 0.126 0.000 1.114 104 I CA 0.661 62.056 61.300 0.159 0.000 1.418 104 I CB 0.576 38.698 38.000 0.203 0.000 1.394 104 I HN 0.058 nan 8.210 nan 0.000 0.552 105 K N 5.580 126.035 120.400 0.091 0.000 2.482 105 K HA 0.498 4.820 4.320 0.004 0.000 0.257 105 K C -0.083 176.516 176.600 -0.002 0.000 0.969 105 K CA -0.767 55.557 56.287 0.061 0.000 0.842 105 K CB 2.312 34.858 32.500 0.077 0.000 1.359 105 K HN 0.457 nan 8.250 nan 0.000 0.441 106 L N 1.319 122.538 121.223 -0.007 0.000 2.638 106 L HA 0.356 4.698 4.340 0.004 0.000 0.232 106 L C 0.079 176.933 176.870 -0.026 0.000 1.099 106 L CA 0.236 55.046 54.840 -0.049 0.000 0.883 106 L CB 0.309 42.350 42.059 -0.030 0.000 1.136 106 L HN 0.419 nan 8.230 nan 0.000 0.492 107 I N -0.419 120.153 120.570 0.003 0.000 2.569 107 I HA 0.666 4.838 4.170 0.004 0.000 0.296 107 I C 0.490 176.620 176.117 0.023 0.000 1.028 107 I CA -0.517 60.789 61.300 0.010 0.000 1.082 107 I CB 1.883 39.894 38.000 0.018 0.000 1.264 107 I HN 0.080 nan 8.210 nan 0.000 0.429 108 G N 5.960 114.772 108.800 0.021 0.000 2.566 108 G HA2 -0.114 3.848 3.960 0.004 0.000 0.599 108 G HA3 -0.114 3.848 3.960 0.004 0.000 0.599 108 G C -2.277 172.646 174.900 0.039 0.000 1.292 108 G CA -0.429 44.692 45.100 0.035 0.000 0.922 108 G HN 0.463 nan 8.290 nan 0.000 0.514 109 P HA -0.049 nan 4.420 nan 0.000 0.219 109 P C 1.435 178.783 177.300 0.080 0.000 1.146 109 P CA 2.408 65.544 63.100 0.060 0.000 0.808 109 P CB -0.207 31.536 31.700 0.071 0.000 0.779 110 T N -4.202 110.415 114.554 0.105 0.000 3.223 110 T HA 0.188 4.540 4.350 0.004 0.000 0.259 110 T C 0.686 175.477 174.700 0.152 0.000 1.015 110 T CA -0.454 61.756 62.100 0.184 0.000 0.908 110 T CB -0.746 68.205 68.868 0.138 0.000 1.054 110 T HN -0.037 nan 8.240 nan 0.000 0.567 111 S N 1.415 117.133 115.700 0.030 0.000 2.558 111 S HA 0.096 4.568 4.470 0.004 0.000 0.291 111 S C 1.347 175.830 174.600 -0.195 0.000 1.306 111 S CA -0.078 58.089 58.200 -0.055 0.000 1.056 111 S CB 0.414 63.572 63.200 -0.069 0.000 0.836 111 S HN 0.657 nan 8.310 nan 0.000 0.504 112 V N 3.570 123.335 119.914 -0.248 0.000 3.596 112 V HA 0.368 4.491 4.120 0.004 0.000 0.289 112 V C 0.431 176.303 176.094 -0.371 0.000 1.336 112 V CA -0.362 61.688 62.300 -0.417 0.000 1.137 112 V CB -0.334 31.250 31.823 -0.398 0.000 0.966 112 V HN 0.536 nan 8.190 nan 0.000 0.428 113 V N 2.671 122.422 119.914 -0.272 0.000 2.599 113 V HA 0.528 4.650 4.120 0.004 0.000 0.300 113 V C 1.684 177.669 176.094 -0.183 0.000 1.034 113 V CA 1.501 63.673 62.300 -0.213 0.000 1.115 113 V CB 0.007 31.746 31.823 -0.139 0.000 0.934 113 V HN 0.908 nan 8.190 nan 0.000 0.485 114 G N 4.296 113.006 108.800 -0.149 0.000 2.175 114 G HA2 -0.207 3.755 3.960 0.004 0.000 0.244 114 G HA3 -0.207 3.755 3.960 0.004 0.000 0.244 114 G C 0.408 175.238 174.900 -0.116 0.000 0.982 114 G CA 0.306 45.342 45.100 -0.106 0.000 0.641 114 G HN 0.615 nan 8.290 nan 0.000 0.527 115 R N -0.195 120.193 120.500 -0.187 0.000 2.748 115 R HA 0.804 5.146 4.340 0.004 0.000 0.220 115 R C -0.171 176.062 176.300 -0.111 0.000 1.404 115 R CA -0.190 55.799 56.100 -0.184 0.000 1.039 115 R CB 0.614 30.693 30.300 -0.368 0.000 1.904 115 R HN 0.160 nan 8.270 nan 0.000 0.529 116 S N -0.334 115.323 115.700 -0.071 0.000 2.599 116 S HA 0.465 4.937 4.470 0.004 0.000 0.294 116 S C -1.039 173.555 174.600 -0.011 0.000 1.094 116 S CA -0.743 57.441 58.200 -0.027 0.000 0.931 116 S CB 2.323 65.519 63.200 -0.006 0.000 1.093 116 S HN 0.201 nan 8.310 nan 0.000 0.488 117 V N 2.252 122.170 119.914 0.007 0.000 2.483 117 V HA 0.629 4.752 4.120 0.004 0.000 0.295 117 V C -0.637 175.431 176.094 -0.044 0.000 1.035 117 V CA -0.501 61.806 62.300 0.011 0.000 0.896 117 V CB 1.756 33.641 31.823 0.104 0.000 0.986 117 V HN 0.645 nan 8.190 nan 0.000 0.447 118 V N 5.446 125.303 119.914 -0.096 0.000 2.588 118 V HA 0.520 4.642 4.120 0.004 0.000 0.304 118 V C -0.660 175.395 176.094 -0.065 0.000 1.042 118 V CA -0.616 61.561 62.300 -0.205 0.000 0.877 118 V CB 1.968 33.433 31.823 -0.596 0.000 0.996 118 V HN 0.721 nan 8.190 nan 0.000 0.425 119 I N 4.553 125.102 120.570 -0.037 0.000 2.377 119 I HA 0.499 4.671 4.170 0.004 0.000 0.293 119 I C 0.045 176.121 176.117 -0.068 0.000 0.987 119 I CA 0.286 61.614 61.300 0.047 0.000 1.185 119 I CB 0.899 38.935 38.000 0.060 0.000 1.341 119 I HN 0.612 nan 8.210 nan 0.000 0.455 120 H N 5.186 124.262 119.070 0.011 0.000 2.523 120 H HA 0.511 5.070 4.556 0.004 0.000 0.345 120 H C 0.236 175.576 175.328 0.020 0.000 1.261 120 H CA -0.012 56.054 56.048 0.030 0.000 1.343 120 H CB 1.806 31.599 29.762 0.050 0.000 1.650 120 H HN 0.695 nan 8.280 nan 0.000 0.591 121 A N 0.941 123.870 122.820 0.182 0.000 2.238 121 A HA 0.248 4.570 4.320 0.004 0.000 0.210 121 A C 1.122 178.758 177.584 0.086 0.000 1.179 121 A CA 0.718 52.814 52.037 0.098 0.000 0.827 121 A CB 0.098 19.145 19.000 0.078 0.000 0.856 121 A HN 0.619 nan 8.150 nan 0.000 0.488 122 G N -1.418 107.445 108.800 0.105 0.000 2.685 122 G HA2 0.490 4.452 3.960 0.004 0.000 0.298 122 G HA3 0.490 4.452 3.960 0.004 0.000 0.298 122 G C -0.779 174.149 174.900 0.046 0.000 1.277 122 G CA -0.544 44.591 45.100 0.058 0.000 0.986 122 G HN 0.227 nan 8.290 nan 0.000 0.487 123 Q N -0.116 119.703 119.800 0.031 0.000 2.327 123 Q HA 0.172 4.515 4.340 0.004 0.000 0.254 123 Q C -0.873 175.150 176.000 0.038 0.000 0.952 123 Q CA -0.470 55.353 55.803 0.033 0.000 0.884 123 Q CB 0.981 29.736 28.738 0.028 0.000 1.224 123 Q HN 0.470 nan 8.270 nan 0.000 0.422 124 D N 2.310 122.752 120.400 0.071 0.000 2.312 124 D HA -0.015 4.627 4.640 0.004 0.000 0.252 124 D C -0.215 176.154 176.300 0.115 0.000 1.150 124 D CA -0.296 53.785 54.000 0.135 0.000 0.870 124 D CB 1.060 42.021 40.800 0.269 0.000 1.153 124 D HN 0.628 nan 8.370 nan 0.000 0.457 125 D N 3.835 124.291 120.400 0.095 0.000 2.319 125 D HA -0.031 4.611 4.640 0.004 0.000 0.230 125 D C 1.148 177.501 176.300 0.088 0.000 1.094 125 D CA -0.189 53.852 54.000 0.069 0.000 0.856 125 D CB -0.629 40.195 40.800 0.040 0.000 0.915 125 D HN 0.556 nan 8.370 nan 0.000 0.517 126 L N -1.255 120.058 121.223 0.150 0.000 4.179 126 L HA -0.247 4.095 4.340 0.004 0.000 0.418 126 L C 1.338 178.244 176.870 0.060 0.000 1.168 126 L CA 0.248 55.138 54.840 0.085 0.000 0.972 126 L CB -2.225 39.844 42.059 0.016 0.000 2.005 126 L HN 0.427 nan 8.230 nan 0.000 0.935 127 G N -1.126 107.778 108.800 0.174 0.000 2.148 127 G HA2 -0.304 3.659 3.960 0.004 0.000 0.254 127 G HA3 -0.304 3.659 3.960 0.004 0.000 0.254 127 G C 0.718 175.639 174.900 0.034 0.000 0.981 127 G CA 0.587 45.754 45.100 0.112 0.000 0.670 127 G HN 0.327 nan 8.290 nan 0.000 0.528 128 K N 0.563 120.982 120.400 0.031 0.000 2.374 128 K HA 0.267 4.589 4.320 0.004 0.000 0.196 128 K C 1.650 178.257 176.600 0.011 0.000 1.023 128 K CA 0.567 56.861 56.287 0.012 0.000 1.103 128 K CB 0.305 32.810 32.500 0.007 0.000 0.848 128 K HN 0.513 nan 8.250 nan 0.000 0.528 129 G N 1.785 110.595 108.800 0.015 0.000 2.535 129 G HA2 0.077 4.040 3.960 0.004 0.000 0.282 129 G HA3 0.077 4.040 3.960 0.004 0.000 0.282 129 G C 0.051 174.953 174.900 0.002 0.000 1.350 129 G CA -0.232 44.872 45.100 0.008 0.000 1.039 129 G HN 0.194 nan 8.290 nan 0.000 0.509 130 D N -1.592 118.808 120.400 -0.000 0.000 2.462 130 D HA 0.134 4.777 4.640 0.004 0.000 0.221 130 D C 0.543 176.840 176.300 -0.004 0.000 1.173 130 D CA -0.169 53.830 54.000 -0.002 0.000 0.831 130 D CB -0.135 40.664 40.800 -0.002 0.000 1.001 130 D HN 0.205 nan 8.370 nan 0.000 0.499 131 T N -0.236 114.314 114.554 -0.007 0.000 2.949 131 T HA 0.247 4.599 4.350 0.004 0.000 0.287 131 T C 1.282 175.974 174.700 -0.012 0.000 1.034 131 T CA -0.713 61.381 62.100 -0.010 0.000 1.018 131 T CB 1.943 70.803 68.868 -0.013 0.000 1.135 131 T HN -0.077 nan 8.240 nan 0.000 0.532 132 E N 0.827 121.019 120.200 -0.013 0.000 2.204 132 E HA -0.179 4.173 4.350 0.004 0.000 0.194 132 E C 1.582 178.166 176.600 -0.026 0.000 0.989 132 E CA 0.967 57.358 56.400 -0.014 0.000 0.824 132 E CB -0.384 29.309 29.700 -0.012 0.000 0.756 132 E HN 0.651 nan 8.360 nan 0.000 0.477 133 E N 1.369 121.550 120.200 -0.032 0.000 2.110 133 E HA -0.134 4.218 4.350 0.004 0.000 0.193 133 E C 2.064 178.618 176.600 -0.076 0.000 0.988 133 E CA 1.427 57.794 56.400 -0.054 0.000 0.804 133 E CB -0.470 29.203 29.700 -0.045 0.000 0.745 133 E HN 0.227 nan 8.360 nan 0.000 0.458 134 S N -0.769 114.903 115.700 -0.047 0.000 2.399 134 S HA -0.080 4.393 4.470 0.004 0.000 0.231 134 S C 1.707 176.294 174.600 -0.022 0.000 1.022 134 S CA 0.963 59.141 58.200 -0.037 0.000 0.983 134 S CB -0.205 62.994 63.200 -0.002 0.000 0.803 134 S HN 0.356 nan 8.310 nan 0.000 0.480 135 L N -0.230 120.985 121.223 -0.014 0.000 2.554 135 L HA 0.124 4.466 4.340 0.004 0.000 0.226 135 L C 1.954 178.837 176.870 0.022 0.000 1.137 135 L CA 0.371 55.218 54.840 0.012 0.000 0.863 135 L CB -0.101 41.960 42.059 0.003 0.000 0.985 135 L HN 0.153 nan 8.230 nan 0.000 0.451 136 K N -0.641 119.729 120.400 -0.050 0.000 2.273 136 K HA 0.091 4.414 4.320 0.004 0.000 0.206 136 K C 1.821 178.238 176.600 -0.306 0.000 1.072 136 K CA 1.366 57.610 56.287 -0.071 0.000 0.953 136 K CB -0.499 31.939 32.500 -0.103 0.000 1.043 136 K HN 0.149 nan 8.250 nan 0.000 0.477 137 T N -3.989 110.277 114.554 -0.480 0.000 3.016 137 T HA 0.326 4.678 4.350 0.004 0.000 0.271 137 T C 1.226 175.426 174.700 -0.834 0.000 0.968 137 T CA 0.373 62.036 62.100 -0.729 0.000 0.891 137 T CB 0.700 69.337 68.868 -0.384 0.000 1.149 137 T HN 0.283 nan 8.240 nan 0.000 0.524 138 G N 2.379 110.755 108.800 -0.707 0.000 2.159 138 G HA2 -0.311 3.651 3.960 0.004 0.000 0.256 138 G HA3 -0.311 3.651 3.960 0.004 0.000 0.256 138 G C 0.360 175.188 174.900 -0.119 0.000 0.977 138 G CA 0.028 44.958 45.100 -0.282 0.000 0.652 138 G HN 0.631 nan 8.290 nan 0.000 0.531 139 N N -1.695 116.914 118.700 -0.152 0.000 2.727 139 N HA -0.249 4.494 4.740 0.004 0.000 0.249 139 N C 1.391 176.853 175.510 -0.080 0.000 1.048 139 N CA 1.488 54.486 53.050 -0.087 0.000 0.714 139 N CB -1.246 37.216 38.487 -0.041 0.000 0.959 139 N HN 1.576 nan 8.380 nan 0.000 0.544 140 A N -0.282 122.443 122.820 -0.157 0.000 2.235 140 A HA 0.436 4.758 4.320 0.004 0.000 0.208 140 A C 1.524 179.054 177.584 -0.090 0.000 1.172 140 A CA 1.593 53.512 52.037 -0.196 0.000 0.786 140 A CB -0.117 18.612 19.000 -0.451 0.000 0.804 140 A HN 1.208 nan 8.150 nan 0.000 0.479 141 G N -0.898 107.900 108.800 -0.004 0.000 2.642 141 G HA2 -0.134 3.828 3.960 0.004 0.000 0.231 141 G HA3 -0.134 3.828 3.960 0.004 0.000 0.231 141 G C -2.655 172.401 174.900 0.261 0.000 1.338 141 G CA -0.402 44.762 45.100 0.107 0.000 0.883 141 G HN 0.342 nan 8.290 nan 0.000 0.570 142 P HA 0.357 nan 4.420 nan 0.000 0.272 142 P C -0.077 177.318 177.300 0.157 0.000 1.248 142 P CA 0.129 63.321 63.100 0.153 0.000 0.799 142 P CB 0.219 31.970 31.700 0.085 0.000 0.997 143 R N 1.423 121.941 120.500 0.029 0.000 2.443 143 R HA 0.218 4.560 4.340 0.004 0.000 0.287 143 R C -1.665 174.597 176.300 -0.063 0.000 1.425 143 R CA -1.262 54.771 56.100 -0.112 0.000 1.300 143 R CB 0.848 31.057 30.300 -0.153 0.000 1.129 143 R HN 0.440 nan 8.270 nan 0.000 0.577 144 P HA -0.094 nan 4.420 nan 0.000 0.218 144 P C -0.069 177.215 177.300 -0.027 0.000 1.149 144 P CA 1.008 64.097 63.100 -0.017 0.000 0.817 144 P CB 0.505 32.205 31.700 -0.000 0.000 0.785 145 A N -1.259 121.533 122.820 -0.046 0.000 2.606 145 A HA 0.670 4.992 4.320 0.004 0.000 0.293 145 A C -0.867 176.685 177.584 -0.052 0.000 1.082 145 A CA -0.218 51.800 52.037 -0.032 0.000 0.685 145 A CB 1.103 20.098 19.000 -0.008 0.000 1.284 145 A HN 0.339 nan 8.150 nan 0.000 0.408 146 c N -1.208 117.371 118.600 -0.035 0.000 3.306 146 c HA 1.029 5.601 4.570 0.004 0.000 0.335 146 c C 0.016 174.102 174.090 -0.007 0.000 1.382 146 c CA -0.153 56.150 56.329 -0.043 0.000 1.254 146 c CB 1.202 43.655 42.510 -0.095 0.000 1.555 146 c HN 2.360 nan 8.230 nan 0.000 0.463 147 G N -0.079 108.725 108.800 0.007 0.000 2.720 147 G HA2 0.634 4.596 3.960 0.004 0.000 0.295 147 G HA3 0.634 4.596 3.960 0.004 0.000 0.295 147 G C -1.549 173.363 174.900 0.020 0.000 1.437 147 G CA -0.504 44.609 45.100 0.023 0.000 0.886 147 G HN 1.176 nan 8.290 nan 0.000 0.509 148 V N 1.373 121.295 119.914 0.014 0.000 2.732 148 V HA 0.334 4.456 4.120 0.004 0.000 0.297 148 V C 0.469 176.563 176.094 -0.002 0.000 1.060 148 V CA -0.338 61.960 62.300 -0.003 0.000 1.038 148 V CB 1.442 33.262 31.823 -0.005 0.000 1.003 148 V HN 0.549 nan 8.190 nan 0.000 0.481 149 I N 3.631 124.174 120.570 -0.044 0.000 2.325 149 I HA 0.500 4.672 4.170 0.004 0.000 0.291 149 I C 0.829 176.907 176.117 -0.064 0.000 1.019 149 I CA 0.375 61.638 61.300 -0.062 0.000 1.302 149 I CB 0.973 38.833 38.000 -0.233 0.000 1.401 149 I HN 0.742 nan 8.210 nan 0.000 0.485 150 G N 6.369 115.159 108.800 -0.017 0.000 2.511 150 G HA2 0.689 4.651 3.960 0.004 0.000 0.318 150 G HA3 0.689 4.651 3.960 0.004 0.000 0.318 150 G C -0.704 174.193 174.900 -0.005 0.000 1.210 150 G CA -0.792 44.298 45.100 -0.016 0.000 0.969 150 G HN 0.388 nan 8.290 nan 0.000 0.484 151 L N 0.240 121.456 121.223 -0.010 0.000 2.436 151 L HA 0.551 4.893 4.340 0.004 0.000 0.265 151 L C 0.948 177.826 176.870 0.013 0.000 1.168 151 L CA -0.126 54.713 54.840 -0.001 0.000 0.815 151 L CB 1.533 43.587 42.059 -0.008 0.000 1.109 151 L HN 0.586 nan 8.230 nan 0.000 0.462 152 T N 0.975 115.542 114.554 0.022 0.000 2.654 152 T HA 0.402 4.754 4.350 0.004 0.000 0.289 152 T C -1.106 173.605 174.700 0.019 0.000 1.062 152 T CA -0.773 61.340 62.100 0.023 0.000 1.041 152 T CB 1.492 70.379 68.868 0.031 0.000 1.417 152 T HN 0.830 nan 8.240 nan 0.000 0.510 153 N N 0.000 118.710 118.700 0.017 0.000 1.763 153 N HA 0.000 4.742 4.740 0.004 0.000 0.220 153 N CA 0.000 53.058 53.050 0.013 0.000 0.885 153 N CB 0.000 38.493 38.487 0.010 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667