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 2fsx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYAGDITPLQ AWEMLSDNPR AVLVDVRCEA EWRFVGVPDL SSLGREVVYV DATA SEQUENCE EWATSDGTHN DNFLAELRDR IPXXXXXXXR PVIFLCRSGN RSIGAAEVAT DATA SEQUENCE EAGITPAYNV LDGFEGHLDA EGHRGATGWR AVGLPWRQG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.571 174.600 -0.048 0.000 1.055 2 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 Y N 2.335 122.590 120.300 -0.075 0.000 2.385 3 Y HA 0.826 5.377 4.550 0.001 0.000 0.346 3 Y C 1.679 177.504 175.900 -0.126 0.000 1.270 3 Y CA -0.428 57.608 58.100 -0.107 0.000 1.472 3 Y CB 0.300 38.690 38.460 -0.117 0.000 1.354 3 Y HN 0.305 nan 8.280 nan 0.000 0.611 4 A N 1.660 124.388 122.820 -0.153 0.000 1.968 4 A HA 0.441 4.762 4.320 0.001 0.000 0.217 4 A C 1.114 178.577 177.584 -0.202 0.000 1.169 4 A CA 1.170 53.015 52.037 -0.320 0.000 0.638 4 A CB -1.058 17.520 19.000 -0.704 0.000 0.812 4 A HN 1.543 nan 8.150 nan 0.000 0.446 5 G N -1.315 107.455 108.800 -0.050 0.000 2.340 5 G HA2 0.423 4.383 3.960 0.001 0.000 0.298 5 G HA3 0.423 4.383 3.960 0.001 0.000 0.298 5 G C -2.336 172.834 174.900 0.449 0.000 1.498 5 G CA -0.667 44.527 45.100 0.157 0.000 0.847 5 G HN -0.025 nan 8.290 nan 0.000 0.594 6 D N 0.540 121.129 120.400 0.315 0.000 2.225 6 D HA 0.584 5.225 4.640 0.001 0.000 0.248 6 D C 0.501 176.934 176.300 0.221 0.000 1.096 6 D CA 0.176 54.363 54.000 0.311 0.000 0.863 6 D CB 2.027 42.959 40.800 0.220 0.000 1.156 6 D HN 0.676 nan 8.370 nan 0.000 0.450 7 I N -1.830 118.859 120.570 0.198 0.000 2.730 7 I HA 0.491 4.662 4.170 0.001 0.000 0.298 7 I C 0.387 176.572 176.117 0.112 0.000 1.089 7 I CA -0.927 60.438 61.300 0.109 0.000 1.041 7 I CB 2.155 40.169 38.000 0.023 0.000 1.235 7 I HN 0.174 nan 8.210 nan 0.000 0.423 8 T N 0.897 115.499 114.554 0.079 0.000 2.828 8 T HA 0.392 4.742 4.350 0.001 0.000 0.290 8 T C -1.895 172.864 174.700 0.099 0.000 1.019 8 T CA -1.303 60.846 62.100 0.082 0.000 1.031 8 T CB 1.033 69.929 68.868 0.046 0.000 1.001 8 T HN 0.506 nan 8.240 nan 0.000 0.531 9 P HA -0.066 nan 4.420 nan 0.000 0.215 9 P C 1.764 179.056 177.300 -0.012 0.000 1.157 9 P CA 1.099 64.265 63.100 0.109 0.000 0.874 9 P CB -0.108 31.633 31.700 0.069 0.000 0.790 10 L N -1.124 120.072 121.223 -0.044 0.000 2.083 10 L HA -0.211 4.129 4.340 0.001 0.000 0.209 10 L C 2.588 179.483 176.870 0.042 0.000 1.083 10 L CA 1.549 56.366 54.840 -0.038 0.000 0.752 10 L CB -0.941 41.084 42.059 -0.057 0.000 0.899 10 L HN 0.056 nan 8.230 nan 0.000 0.433 11 Q N -0.251 119.568 119.800 0.031 0.000 2.124 11 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 11 Q C 2.465 178.476 176.000 0.017 0.000 0.977 11 Q CA 1.536 57.349 55.803 0.017 0.000 0.850 11 Q CB -0.230 28.506 28.738 -0.003 0.000 0.901 11 Q HN 0.560 nan 8.270 nan 0.000 0.429 12 A N 1.024 123.886 122.820 0.069 0.000 1.877 12 A HA -0.208 4.113 4.320 0.001 0.000 0.216 12 A C 1.762 179.413 177.584 0.112 0.000 1.186 12 A CA 1.119 53.220 52.037 0.108 0.000 0.620 12 A CB -1.152 18.009 19.000 0.269 0.000 0.822 12 A HN 0.687 nan 8.150 nan 0.000 0.443 13 W N 0.852 122.128 121.300 -0.039 0.000 2.335 13 W HA -0.211 4.451 4.660 0.002 0.000 0.311 13 W C 1.970 178.466 176.519 -0.039 0.000 1.213 13 W CA 2.171 59.478 57.345 -0.063 0.000 1.274 13 W CB -0.383 28.950 29.460 -0.211 0.000 1.148 13 W HN 0.619 nan 8.180 nan 0.000 0.498 14 E N 0.247 120.523 120.200 0.128 0.000 2.058 14 E HA -0.316 4.035 4.350 0.001 0.000 0.194 14 E C 2.462 179.016 176.600 -0.077 0.000 0.997 14 E CA 2.063 58.490 56.400 0.045 0.000 0.801 14 E CB -0.703 29.028 29.700 0.051 0.000 0.746 14 E HN 0.232 nan 8.360 nan 0.000 0.450 15 M N 0.224 119.769 119.600 -0.092 0.000 2.117 15 M HA -0.176 4.305 4.480 0.001 0.000 0.262 15 M C 2.000 178.208 176.300 -0.153 0.000 1.065 15 M CA 1.384 56.608 55.300 -0.126 0.000 1.114 15 M CB -0.001 32.496 32.600 -0.171 0.000 1.361 15 M HN 0.211 nan 8.290 nan 0.000 0.408 16 L N -0.974 120.120 121.223 -0.216 0.000 2.046 16 L HA -0.195 4.146 4.340 0.001 0.000 0.208 16 L C 2.645 179.327 176.870 -0.314 0.000 1.077 16 L CA 1.423 56.095 54.840 -0.281 0.000 0.747 16 L CB -0.704 41.115 42.059 -0.399 0.000 0.896 16 L HN 0.354 nan 8.230 nan 0.000 0.432 17 S N -0.773 114.692 115.700 -0.391 0.000 2.423 17 S HA -0.153 4.318 4.470 0.001 0.000 0.231 17 S C 1.445 175.966 174.600 -0.131 0.000 1.014 17 S CA 1.186 59.218 58.200 -0.279 0.000 0.965 17 S CB -0.150 62.913 63.200 -0.229 0.000 0.785 17 S HN 0.392 nan 8.310 nan 0.000 0.495 18 D N 1.247 121.581 120.400 -0.110 0.000 2.348 18 D HA 0.155 4.795 4.640 0.001 0.000 0.211 18 D C -0.141 176.124 176.300 -0.059 0.000 0.998 18 D CA 0.390 54.352 54.000 -0.063 0.000 0.873 18 D CB 0.033 40.804 40.800 -0.050 0.000 0.925 18 D HN 0.336 nan 8.370 nan 0.000 0.524 19 N N 0.646 119.299 118.700 -0.078 0.000 2.648 19 N HA 0.149 4.890 4.740 0.001 0.000 0.261 19 N C -2.196 173.270 175.510 -0.073 0.000 1.138 19 N CA -1.036 51.977 53.050 -0.061 0.000 0.804 19 N CB 2.541 40.997 38.487 -0.051 0.000 1.237 19 N HN -0.192 nan 8.380 nan 0.000 0.532 20 P HA -0.086 nan 4.420 nan 0.000 0.218 20 P C 0.870 178.134 177.300 -0.061 0.000 1.146 20 P CA 1.261 64.323 63.100 -0.063 0.000 0.813 20 P CB 0.397 32.070 31.700 -0.044 0.000 0.778 21 R N -1.269 119.201 120.500 -0.050 0.000 2.334 21 R HA 0.348 4.689 4.340 0.001 0.000 0.216 21 R C 0.837 177.107 176.300 -0.051 0.000 0.905 21 R CA -0.191 55.882 56.100 -0.045 0.000 1.064 21 R CB 0.008 30.290 30.300 -0.029 0.000 1.046 21 R HN 0.105 nan 8.270 nan 0.000 0.508 22 A N 1.416 124.200 122.820 -0.060 0.000 2.483 22 A HA 0.315 4.636 4.320 0.001 0.000 0.238 22 A C 0.114 177.641 177.584 -0.094 0.000 1.070 22 A CA 0.001 52.001 52.037 -0.062 0.000 0.770 22 A CB 0.588 19.547 19.000 -0.067 0.000 1.008 22 A HN 0.019 nan 8.150 nan 0.000 0.497 23 V N 2.937 122.787 119.914 -0.106 0.000 2.540 23 V HA 0.377 4.498 4.120 0.001 0.000 0.302 23 V C -0.515 175.458 176.094 -0.203 0.000 1.035 23 V CA -0.539 61.669 62.300 -0.154 0.000 0.873 23 V CB 1.394 33.122 31.823 -0.157 0.000 0.992 23 V HN 0.813 nan 8.190 nan 0.000 0.428 24 L N 6.550 127.641 121.223 -0.220 0.000 2.264 24 L HA 0.638 4.979 4.340 0.001 0.000 0.289 24 L C -0.432 176.226 176.870 -0.354 0.000 1.044 24 L CA 0.201 54.888 54.840 -0.255 0.000 0.807 24 L CB 1.497 43.435 42.059 -0.201 0.000 1.192 24 L HN 0.466 nan 8.230 nan 0.000 0.425 25 V N 4.683 124.347 119.914 -0.416 0.000 2.334 25 V HA 0.313 4.434 4.120 0.001 0.000 0.281 25 V C -0.408 175.564 176.094 -0.204 0.000 1.016 25 V CA -0.740 61.342 62.300 -0.364 0.000 0.832 25 V CB 1.202 32.761 31.823 -0.441 0.000 0.999 25 V HN 0.685 nan 8.190 nan 0.000 0.439 26 D N 4.231 124.480 120.400 -0.253 0.000 2.339 26 D HA 0.181 4.822 4.640 0.001 0.000 0.241 26 D C 0.700 177.189 176.300 0.315 0.000 1.183 26 D CA -0.166 53.797 54.000 -0.061 0.000 0.859 26 D CB 1.918 42.543 40.800 -0.292 0.000 1.067 26 D HN 0.459 nan 8.370 nan 0.000 0.484 27 V N 1.976 122.119 119.914 0.382 0.000 3.444 27 V HA 0.350 4.471 4.120 0.001 0.000 0.308 27 V C 0.905 177.245 176.094 0.410 0.000 1.371 27 V CA -0.478 62.125 62.300 0.504 0.000 1.141 27 V CB -0.641 31.478 31.823 0.494 0.000 1.037 27 V HN 0.233 nan 8.190 nan 0.000 0.433 28 R N 0.807 121.540 120.500 0.389 0.000 2.801 28 R HA 0.395 4.736 4.340 0.001 0.000 0.273 28 R C 0.667 176.765 176.300 -0.338 0.000 1.080 28 R CA 0.269 56.420 56.100 0.084 0.000 1.197 28 R CB 0.443 30.785 30.300 0.070 0.000 1.109 28 R HN 0.721 nan 8.270 nan 0.000 0.535 29 C N -0.869 118.173 119.300 -0.429 0.000 2.580 29 C HA 0.132 4.593 4.460 0.001 0.000 0.371 29 C C 1.886 176.186 174.990 -1.150 0.000 1.308 29 C CA -0.703 57.933 59.018 -0.636 0.000 2.428 29 C CB 0.625 28.181 27.740 -0.308 0.000 2.529 29 C HN 1.008 nan 8.230 nan 0.000 0.657 30 E N 1.004 120.582 120.200 -1.036 0.000 2.130 30 E HA -0.176 4.174 4.350 0.001 0.000 0.196 30 E C 2.150 178.573 176.600 -0.295 0.000 0.998 30 E CA 1.727 57.679 56.400 -0.746 0.000 0.806 30 E CB -0.242 29.290 29.700 -0.281 0.000 0.738 30 E HN 0.888 nan 8.360 nan 0.000 0.459 31 A N 0.810 123.530 122.820 -0.168 0.000 1.933 31 A HA -0.210 4.111 4.320 0.001 0.000 0.218 31 A C 1.926 179.599 177.584 0.150 0.000 1.175 31 A CA 1.582 53.690 52.037 0.118 0.000 0.628 31 A CB -0.408 18.670 19.000 0.130 0.000 0.814 31 A HN 0.337 nan 8.150 nan 0.000 0.444 32 E N -1.001 119.172 120.200 -0.045 0.000 2.072 32 E HA -0.186 4.165 4.350 0.001 0.000 0.191 32 E C 1.854 178.515 176.600 0.101 0.000 0.985 32 E CA 1.062 57.481 56.400 0.031 0.000 0.801 32 E CB -0.215 29.471 29.700 -0.023 0.000 0.750 32 E HN 0.835 nan 8.360 nan 0.000 0.452 33 W N 1.266 122.550 121.300 -0.026 0.000 2.318 33 W HA -0.180 4.480 4.660 0.001 0.000 0.313 33 W C 2.375 178.826 176.519 -0.115 0.000 1.221 33 W CA 0.806 58.086 57.345 -0.109 0.000 1.266 33 W CB -1.079 28.270 29.460 -0.186 0.000 1.150 33 W HN 0.133 nan 8.180 nan 0.000 0.496 34 R N -0.739 119.802 120.500 0.068 0.000 2.057 34 R HA -0.111 4.229 4.340 0.001 0.000 0.229 34 R C 2.199 178.349 176.300 -0.251 0.000 1.136 34 R CA 1.705 57.687 56.100 -0.198 0.000 0.952 34 R CB -0.764 29.258 30.300 -0.463 0.000 0.848 34 R HN 0.034 nan 8.270 nan 0.000 0.430 35 F N -0.675 119.322 119.950 0.078 0.000 2.619 35 F HA 0.097 4.625 4.527 0.001 0.000 0.293 35 F C 1.807 177.673 175.800 0.110 0.000 1.119 35 F CA 0.147 58.193 58.000 0.077 0.000 1.445 35 F CB 0.506 39.532 39.000 0.043 0.000 1.119 35 F HN -0.137 nan 8.300 nan 0.000 0.573 36 V N -1.349 118.732 119.914 0.279 0.000 2.627 36 V HA 0.574 4.695 4.120 0.001 0.000 0.239 36 V C 1.062 177.365 176.094 0.348 0.000 1.077 36 V CA 0.866 63.331 62.300 0.275 0.000 1.103 36 V CB -0.193 31.791 31.823 0.268 0.000 0.802 36 V HN 0.321 nan 8.190 nan 0.000 0.482 37 G N -0.182 108.807 108.800 0.315 0.000 2.347 37 G HA2 0.327 4.288 3.960 0.001 0.000 0.341 37 G HA3 0.327 4.288 3.960 0.001 0.000 0.341 37 G C -1.288 173.690 174.900 0.130 0.000 1.287 37 G CA -0.124 45.212 45.100 0.392 0.000 0.984 37 G HN 1.104 nan 8.290 nan 0.000 0.526 38 V N -3.244 116.787 119.914 0.195 0.000 3.114 38 V HA 0.956 5.077 4.120 0.001 0.000 0.308 38 V C -2.639 173.537 176.094 0.136 0.000 1.168 38 V CA -2.128 60.094 62.300 -0.130 0.000 1.015 38 V CB 2.189 34.016 31.823 0.007 0.000 1.050 38 V HN 0.881 nan 8.190 nan 0.000 0.433 39 P HA 0.269 nan 4.420 nan 0.000 0.272 39 P C -1.272 176.159 177.300 0.219 0.000 1.223 39 P CA 0.442 63.580 63.100 0.064 0.000 0.784 39 P CB 0.592 31.943 31.700 -0.583 0.000 0.923 40 D N 1.713 122.361 120.400 0.412 0.000 2.471 40 D HA 0.214 4.855 4.640 0.001 0.000 0.245 40 D C 0.245 176.783 176.300 0.396 0.000 1.116 40 D CA -0.423 53.764 54.000 0.312 0.000 0.853 40 D CB 0.469 41.428 40.800 0.263 0.000 1.123 40 D HN 0.167 nan 8.370 nan 0.000 0.540 41 L N 2.795 124.165 121.223 0.246 0.000 2.700 41 L HA 0.055 4.396 4.340 0.001 0.000 0.234 41 L C 2.061 179.011 176.870 0.135 0.000 1.156 41 L CA -0.003 54.953 54.840 0.194 0.000 0.946 41 L CB -0.017 42.063 42.059 0.034 0.000 1.216 41 L HN 0.348 nan 8.230 nan 0.000 0.493 42 S N -0.343 115.443 115.700 0.143 0.000 2.400 42 S HA -0.212 4.259 4.470 0.001 0.000 0.232 42 S C 2.109 176.771 174.600 0.103 0.000 1.025 42 S CA 1.481 59.737 58.200 0.094 0.000 0.993 42 S CB -0.486 62.761 63.200 0.079 0.000 0.808 42 S HN 0.564 nan 8.310 nan 0.000 0.478 43 S N 1.371 117.173 115.700 0.170 0.000 2.515 43 S HA 0.198 4.669 4.470 0.001 0.000 0.231 43 S C 1.378 176.060 174.600 0.137 0.000 0.987 43 S CA 0.386 58.688 58.200 0.170 0.000 0.936 43 S CB -0.641 62.702 63.200 0.239 0.000 0.766 43 S HN 0.582 nan 8.310 nan 0.000 0.528 44 L N 0.885 122.161 121.223 0.087 0.000 2.769 44 L HA 0.395 4.736 4.340 0.001 0.000 0.240 44 L C 1.499 178.354 176.870 -0.024 0.000 1.163 44 L CA 0.091 54.921 54.840 -0.016 0.000 0.962 44 L CB -0.423 41.535 42.059 -0.167 0.000 1.258 44 L HN 0.492 nan 8.230 nan 0.000 0.513 45 G N 2.143 110.947 108.800 0.006 0.000 2.283 45 G HA2 -0.304 3.657 3.960 0.001 0.000 0.280 45 G HA3 -0.304 3.657 3.960 0.001 0.000 0.280 45 G C 0.292 175.179 174.900 -0.021 0.000 1.029 45 G CA 0.875 45.973 45.100 -0.003 0.000 0.840 45 G HN 0.593 nan 8.290 nan 0.000 0.505 46 R N -1.704 118.779 120.500 -0.028 0.000 2.817 46 R HA 0.764 5.105 4.340 0.001 0.000 0.268 46 R C -1.083 175.192 176.300 -0.041 0.000 1.027 46 R CA -1.106 54.967 56.100 -0.046 0.000 0.928 46 R CB 1.342 31.598 30.300 -0.074 0.000 1.228 46 R HN 0.051 nan 8.270 nan 0.000 0.469 47 E N 0.919 121.083 120.200 -0.061 0.000 2.202 47 E HA 0.281 4.632 4.350 0.001 0.000 0.272 47 E C -0.423 176.089 176.600 -0.147 0.000 0.951 47 E CA -0.986 55.373 56.400 -0.069 0.000 0.813 47 E CB 2.504 32.175 29.700 -0.049 0.000 1.151 47 E HN 0.328 nan 8.360 nan 0.000 0.398 48 V N 1.924 121.709 119.914 -0.215 0.000 2.811 48 V HA 0.054 4.174 4.120 0.001 0.000 0.302 48 V C 0.285 176.027 176.094 -0.586 0.000 1.063 48 V CA -0.323 61.695 62.300 -0.470 0.000 1.088 48 V CB 1.246 32.645 31.823 -0.707 0.000 0.982 48 V HN 0.355 nan 8.190 nan 0.000 0.485 49 V N 4.911 124.476 119.914 -0.581 0.000 2.394 49 V HA 0.356 4.476 4.120 0.001 0.000 0.282 49 V C -0.835 174.904 176.094 -0.591 0.000 1.031 49 V CA -0.528 61.512 62.300 -0.434 0.000 0.881 49 V CB 0.998 32.666 31.823 -0.258 0.000 0.982 49 V HN 0.698 nan 8.190 nan 0.000 0.451 50 Y N 3.619 123.764 120.300 -0.259 0.000 2.334 50 Y HA 0.675 5.226 4.550 0.002 0.000 0.336 50 Y C -0.098 175.800 175.900 -0.003 0.000 0.960 50 Y CA -0.771 57.109 58.100 -0.367 0.000 1.164 50 Y CB 1.940 39.799 38.460 -1.001 0.000 1.155 50 Y HN 0.355 nan 8.280 nan 0.000 0.478 51 V N 3.329 123.490 119.914 0.411 0.000 2.610 51 V HA 0.215 4.336 4.120 0.001 0.000 0.298 51 V C -0.581 175.914 176.094 0.668 0.000 1.067 51 V CA -1.419 61.145 62.300 0.440 0.000 0.894 51 V CB 1.642 33.573 31.823 0.180 0.000 1.015 51 V HN 0.679 nan 8.190 nan 0.000 0.432 52 E N 4.020 124.554 120.200 0.557 0.000 2.324 52 E HA -0.003 4.348 4.350 0.001 0.000 0.271 52 E C 0.095 176.955 176.600 0.433 0.000 1.028 52 E CA -0.147 56.470 56.400 0.362 0.000 0.890 52 E CB 1.452 31.193 29.700 0.069 0.000 1.004 52 E HN 0.876 nan 8.360 nan 0.000 0.431 53 W N 3.355 124.718 121.300 0.104 0.000 2.444 53 W HA 0.072 4.732 4.660 0.001 0.000 0.308 53 W C 0.114 176.534 176.519 -0.165 0.000 1.183 53 W CA 0.812 58.047 57.345 -0.184 0.000 1.340 53 W CB 0.353 29.668 29.460 -0.242 0.000 1.138 53 W HN 0.447 nan 8.180 nan 0.000 0.510 54 A N 1.246 124.023 122.820 -0.072 0.000 2.337 54 A HA 0.487 4.808 4.320 0.001 0.000 0.329 54 A C 0.036 177.545 177.584 -0.125 0.000 1.146 54 A CA -0.027 51.911 52.037 -0.165 0.000 0.800 54 A CB 0.772 19.736 19.000 -0.061 0.000 1.220 54 A HN 0.176 nan 8.150 nan 0.000 0.472 55 T N -0.513 113.956 114.554 -0.142 0.000 2.770 55 T HA 0.290 4.641 4.350 0.001 0.000 0.281 55 T C 1.144 175.775 174.700 -0.115 0.000 0.981 55 T CA 0.266 62.289 62.100 -0.129 0.000 0.955 55 T CB 0.594 69.399 68.868 -0.106 0.000 1.060 55 T HN 0.429 nan 8.240 nan 0.000 0.531 56 S N 0.838 116.470 115.700 -0.113 0.000 2.515 56 S HA -0.058 4.412 4.470 0.001 0.000 0.231 56 S C 1.556 176.118 174.600 -0.063 0.000 0.987 56 S CA 0.811 58.955 58.200 -0.093 0.000 0.936 56 S CB -0.512 62.642 63.200 -0.076 0.000 0.766 56 S HN 0.931 nan 8.310 nan 0.000 0.528 57 D N 0.616 120.981 120.400 -0.059 0.000 2.349 57 D HA 0.137 4.777 4.640 0.001 0.000 0.224 57 D C 1.313 177.586 176.300 -0.045 0.000 1.029 57 D CA 0.796 54.768 54.000 -0.047 0.000 0.879 57 D CB -0.608 40.167 40.800 -0.041 0.000 0.906 57 D HN 0.374 nan 8.370 nan 0.000 0.528 58 G N 0.031 108.800 108.800 -0.052 0.000 2.175 58 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 58 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 58 G C 0.444 175.314 174.900 -0.049 0.000 0.982 58 G CA 0.494 45.569 45.100 -0.041 0.000 0.641 58 G HN 0.810 nan 8.290 nan 0.000 0.527 59 T N -1.995 112.520 114.554 -0.064 0.000 2.928 59 T HA 0.573 4.924 4.350 0.001 0.000 0.284 59 T C 0.185 174.816 174.700 -0.114 0.000 1.008 59 T CA -0.026 62.032 62.100 -0.069 0.000 1.057 59 T CB 1.999 70.833 68.868 -0.056 0.000 1.018 59 T HN 0.606 nan 8.240 nan 0.000 0.493 60 H N 1.927 120.849 119.070 -0.246 0.000 2.897 60 H HA 0.213 4.770 4.556 0.001 0.000 0.347 60 H C 0.405 175.561 175.328 -0.288 0.000 1.068 60 H CA 0.176 55.981 56.048 -0.404 0.000 1.426 60 H CB 0.427 29.895 29.762 -0.492 0.000 1.410 60 H HN 0.687 nan 8.280 nan 0.000 0.597 61 N N 3.533 121.689 118.700 -0.908 0.000 2.402 61 N HA -0.037 4.704 4.740 0.001 0.000 0.259 61 N C -0.407 174.728 175.510 -0.626 0.000 1.167 61 N CA -0.161 52.554 53.050 -0.558 0.000 0.949 61 N CB 0.208 38.514 38.487 -0.301 0.000 1.212 61 N HN 0.566 nan 8.380 nan 0.000 0.493 62 D N 1.891 122.148 120.400 -0.239 0.000 2.378 62 D HA -0.029 4.612 4.640 0.001 0.000 0.227 62 D C 0.055 176.363 176.300 0.013 0.000 1.012 62 D CA 0.535 54.517 54.000 -0.030 0.000 0.905 62 D CB 0.169 40.988 40.800 0.031 0.000 0.895 62 D HN 0.513 nan 8.370 nan 0.000 0.532 63 N N -0.238 118.457 118.700 -0.008 0.000 2.214 63 N HA -0.000 4.741 4.740 0.001 0.000 0.214 63 N C 1.157 176.712 175.510 0.075 0.000 1.132 63 N CA -0.262 52.809 53.050 0.035 0.000 0.856 63 N CB 0.064 38.559 38.487 0.014 0.000 1.020 63 N HN 0.148 nan 8.380 nan 0.000 0.509 64 F N 1.730 121.655 119.950 -0.040 0.000 2.065 64 F HA -0.234 4.294 4.527 0.001 0.000 0.298 64 F C 1.988 177.868 175.800 0.134 0.000 1.112 64 F CA 1.275 59.309 58.000 0.057 0.000 1.212 64 F CB -0.132 38.924 39.000 0.094 0.000 0.975 64 F HN 0.024 nan 8.300 nan 0.000 0.476 65 L N 0.804 122.130 121.223 0.173 0.000 2.017 65 L HA -0.047 4.294 4.340 0.001 0.000 0.208 65 L C 2.488 179.329 176.870 -0.048 0.000 1.073 65 L CA 2.120 56.994 54.840 0.056 0.000 0.745 65 L CB -1.522 40.645 42.059 0.181 0.000 0.894 65 L HN 0.209 nan 8.230 nan 0.000 0.432 66 A N -0.756 122.059 122.820 -0.008 0.000 1.902 66 A HA -0.235 4.085 4.320 0.001 0.000 0.217 66 A C 2.147 179.699 177.584 -0.052 0.000 1.181 66 A CA 1.892 53.919 52.037 -0.016 0.000 0.623 66 A CB -0.642 18.361 19.000 0.005 0.000 0.818 66 A HN 0.624 nan 8.150 nan 0.000 0.443 67 E N -0.732 119.420 120.200 -0.080 0.000 2.072 67 E HA -0.170 4.181 4.350 0.001 0.000 0.191 67 E C 1.970 178.483 176.600 -0.145 0.000 0.985 67 E CA 1.136 57.482 56.400 -0.089 0.000 0.801 67 E CB -0.299 29.368 29.700 -0.055 0.000 0.750 67 E HN 0.505 nan 8.360 nan 0.000 0.452 68 L N 1.546 122.592 121.223 -0.294 0.000 1.989 68 L HA -0.211 4.130 4.340 0.001 0.000 0.211 68 L C 2.179 178.980 176.870 -0.116 0.000 1.071 68 L CA 1.821 56.497 54.840 -0.272 0.000 0.749 68 L CB -0.172 41.614 42.059 -0.454 0.000 0.890 68 L HN -0.080 nan 8.230 nan 0.000 0.431 69 R N -0.665 119.785 120.500 -0.083 0.000 2.096 69 R HA -0.175 4.166 4.340 0.001 0.000 0.235 69 R C 2.012 178.292 176.300 -0.034 0.000 1.127 69 R CA 1.447 57.526 56.100 -0.035 0.000 0.968 69 R CB -0.539 29.752 30.300 -0.015 0.000 0.861 69 R HN 0.490 nan 8.270 nan 0.000 0.440 70 D N 0.352 120.727 120.400 -0.041 0.000 2.117 70 D HA -0.106 4.535 4.640 0.001 0.000 0.198 70 D C 1.686 177.966 176.300 -0.034 0.000 0.982 70 D CA 1.226 55.208 54.000 -0.030 0.000 0.828 70 D CB 0.250 41.034 40.800 -0.026 0.000 0.967 70 D HN 0.078 nan 8.370 nan 0.000 0.464 71 R N 0.031 120.503 120.500 -0.047 0.000 2.223 71 R HA 0.212 4.553 4.340 0.001 0.000 0.198 71 R C 0.835 177.100 176.300 -0.059 0.000 0.984 71 R CA -0.012 56.060 56.100 -0.047 0.000 1.018 71 R CB -0.165 30.108 30.300 -0.044 0.000 0.945 71 R HN 0.339 nan 8.270 nan 0.000 0.479 72 I N 0.898 121.431 120.570 -0.062 0.000 2.813 72 I HA 0.200 4.371 4.170 0.001 0.000 0.287 72 I C -1.912 174.175 176.117 -0.049 0.000 1.196 72 I CA -1.719 59.542 61.300 -0.065 0.000 1.421 72 I CB -0.523 37.443 38.000 -0.058 0.000 1.365 72 I HN -0.091 nan 8.210 nan 0.000 0.591 82 P HA 0.158 nan 4.420 nan 0.000 0.271 82 P C -1.045 176.310 177.300 0.092 0.000 1.216 82 P CA 0.183 63.386 63.100 0.171 0.000 0.776 82 P CB 0.932 32.768 31.700 0.226 0.000 0.881 83 V N 4.955 124.932 119.914 0.105 0.000 2.444 83 V HA 0.411 4.532 4.120 0.001 0.000 0.294 83 V C 0.136 176.171 176.094 -0.098 0.000 1.022 83 V CA -0.406 61.853 62.300 -0.069 0.000 0.850 83 V CB 1.492 33.273 31.823 -0.069 0.000 0.992 83 V HN 0.381 nan 8.190 nan 0.000 0.426 84 I N 5.029 125.435 120.570 -0.273 0.000 2.389 84 I HA 0.496 4.667 4.170 0.001 0.000 0.288 84 I C -1.003 174.900 176.117 -0.357 0.000 0.999 84 I CA -0.223 61.015 61.300 -0.103 0.000 1.129 84 I CB 1.599 39.608 38.000 0.015 0.000 1.288 84 I HN 0.396 nan 8.210 nan 0.000 0.444 85 F N 6.781 126.765 119.950 0.057 0.000 2.415 85 F HA 0.544 5.071 4.527 0.001 0.000 0.348 85 F C -0.282 175.523 175.800 0.009 0.000 1.119 85 F CA -0.709 57.294 58.000 0.004 0.000 1.069 85 F CB 1.567 40.524 39.000 -0.072 0.000 1.124 85 F HN 0.228 nan 8.300 nan 0.000 0.472 86 L N 5.654 126.962 121.223 0.142 0.000 2.356 86 L HA 0.732 5.073 4.340 0.001 0.000 0.277 86 L C -0.398 176.547 176.870 0.125 0.000 0.996 86 L CA -0.409 54.496 54.840 0.108 0.000 0.822 86 L CB 0.855 42.914 42.059 -0.000 0.000 1.256 86 L HN 0.896 nan 8.230 nan 0.000 0.413 87 C N 2.494 121.869 119.300 0.126 0.000 3.205 87 C HA 0.593 5.054 4.460 0.001 0.000 0.372 87 C C 1.758 176.842 174.990 0.157 0.000 1.892 87 C CA -0.595 58.499 59.018 0.127 0.000 1.516 87 C CB 1.483 29.276 27.740 0.088 0.000 2.371 87 C HN 1.024 nan 8.230 nan 0.000 0.468 88 R N 0.508 121.094 120.500 0.144 0.000 2.083 88 R HA -0.054 4.287 4.340 0.001 0.000 0.237 88 R C 1.214 177.611 176.300 0.161 0.000 1.137 88 R CA 2.314 58.514 56.100 0.166 0.000 0.951 88 R CB -0.240 30.133 30.300 0.121 0.000 0.851 88 R HN 0.836 nan 8.270 nan 0.000 0.434 89 S N -2.404 113.373 115.700 0.128 0.000 2.960 89 S HA 0.263 4.734 4.470 0.001 0.000 0.256 89 S C 0.253 174.919 174.600 0.110 0.000 1.017 89 S CA 0.100 58.373 58.200 0.122 0.000 1.144 89 S CB 1.870 65.134 63.200 0.107 0.000 1.109 89 S HN 0.657 nan 8.310 nan 0.000 0.638 90 G N 2.028 110.889 108.800 0.101 0.000 2.175 90 G HA2 -0.282 3.679 3.960 0.001 0.000 0.244 90 G HA3 -0.282 3.679 3.960 0.001 0.000 0.244 90 G C 0.399 175.322 174.900 0.039 0.000 0.982 90 G CA 0.507 45.657 45.100 0.083 0.000 0.641 90 G HN 0.552 nan 8.290 nan 0.000 0.527 91 N N -0.537 118.179 118.700 0.027 0.000 2.591 91 N HA 0.186 4.927 4.740 0.001 0.000 0.200 91 N C 1.997 177.481 175.510 -0.045 0.000 1.040 91 N CA 0.250 53.302 53.050 0.003 0.000 0.911 91 N CB -0.062 38.443 38.487 0.030 0.000 1.259 91 N HN 0.202 nan 8.380 nan 0.000 0.438 92 R N 0.965 121.453 120.500 -0.020 0.000 2.237 92 R HA 0.011 4.351 4.340 0.001 0.000 0.219 92 R C 1.726 177.823 176.300 -0.338 0.000 1.080 92 R CA 1.191 57.264 56.100 -0.045 0.000 0.995 92 R CB -0.172 30.206 30.300 0.132 0.000 0.875 92 R HN 0.315 nan 8.270 nan 0.000 0.462 93 S N 0.443 115.979 115.700 -0.275 0.000 2.447 93 S HA -0.076 4.395 4.470 0.001 0.000 0.233 93 S C 1.861 176.122 174.600 -0.564 0.000 1.006 93 S CA 0.689 58.657 58.200 -0.386 0.000 0.957 93 S CB -0.275 62.863 63.200 -0.103 0.000 0.773 93 S HN 0.213 nan 8.310 nan 0.000 0.507 94 I N 2.456 122.738 120.570 -0.479 0.000 2.208 94 I HA -0.116 4.055 4.170 0.001 0.000 0.245 94 I C 2.865 178.570 176.117 -0.686 0.000 1.097 94 I CA 1.285 62.217 61.300 -0.613 0.000 1.363 94 I CB -0.958 36.838 38.000 -0.341 0.000 1.051 94 I HN 0.464 nan 8.210 nan 0.000 0.413 95 G N 0.316 108.716 108.800 -0.667 0.000 2.422 95 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 95 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 95 G C 1.854 175.971 174.900 -1.306 0.000 1.146 95 G CA 0.808 45.485 45.100 -0.704 0.000 0.769 95 G HN 0.496 nan 8.290 nan 0.000 0.547 96 A N 1.196 122.843 122.820 -1.955 0.000 1.902 96 A HA 0.279 4.600 4.320 0.001 0.000 0.217 96 A C 2.817 179.599 177.584 -1.337 0.000 1.181 96 A CA 2.227 53.203 52.037 -1.770 0.000 0.623 96 A CB -0.790 17.350 19.000 -1.434 0.000 0.818 96 A HN 0.777 nan 8.150 nan 0.000 0.443 97 A N -0.287 121.768 122.820 -1.275 0.000 1.933 97 A HA -0.164 4.157 4.320 0.001 0.000 0.218 97 A C 1.921 179.195 177.584 -0.517 0.000 1.175 97 A CA 1.650 53.091 52.037 -0.993 0.000 0.628 97 A CB -0.488 18.029 19.000 -0.805 0.000 0.814 97 A HN 0.644 nan 8.150 nan 0.000 0.444 98 E N -0.489 119.437 120.200 -0.457 0.000 2.072 98 E HA -0.105 4.246 4.350 0.001 0.000 0.191 98 E C 1.983 178.512 176.600 -0.118 0.000 0.985 98 E CA 1.172 57.466 56.400 -0.177 0.000 0.801 98 E CB -0.223 29.399 29.700 -0.131 0.000 0.750 98 E HN 0.383 nan 8.360 nan 0.000 0.452 99 V N 1.402 121.223 119.914 -0.155 0.000 2.343 99 V HA -0.284 3.836 4.120 0.001 0.000 0.247 99 V C 2.327 178.451 176.094 0.050 0.000 1.051 99 V CA 1.856 64.175 62.300 0.032 0.000 1.036 99 V CB -0.679 31.277 31.823 0.221 0.000 0.654 99 V HN 0.321 nan 8.190 nan 0.000 0.451 100 A N -0.383 122.416 122.820 -0.035 0.000 1.908 100 A HA -0.253 4.068 4.320 0.001 0.000 0.218 100 A C 2.401 180.019 177.584 0.057 0.000 1.181 100 A CA 2.665 54.740 52.037 0.064 0.000 0.627 100 A CB -1.009 18.062 19.000 0.119 0.000 0.818 100 A HN 0.511 nan 8.150 nan 0.000 0.445 101 T N 0.123 114.685 114.554 0.013 0.000 2.674 101 T HA -0.136 4.215 4.350 0.001 0.000 0.265 101 T C 1.710 176.428 174.700 0.030 0.000 1.039 101 T CA 1.644 63.761 62.100 0.028 0.000 1.150 101 T CB -0.338 68.549 68.868 0.032 0.000 0.864 101 T HN 0.678 nan 8.240 nan 0.000 0.427 102 E N 1.214 121.431 120.200 0.030 0.000 2.204 102 E HA -0.028 4.323 4.350 0.001 0.000 0.195 102 E C 2.072 178.698 176.600 0.044 0.000 0.990 102 E CA 0.836 57.258 56.400 0.035 0.000 0.821 102 E CB -0.130 29.593 29.700 0.039 0.000 0.750 102 E HN 0.455 nan 8.360 nan 0.000 0.477 103 A N 0.397 123.250 122.820 0.056 0.000 2.251 103 A HA 0.291 4.612 4.320 0.001 0.000 0.209 103 A C 1.648 179.261 177.584 0.048 0.000 1.187 103 A CA 0.609 52.681 52.037 0.058 0.000 0.823 103 A CB -0.265 18.781 19.000 0.076 0.000 0.846 103 A HN 0.293 nan 8.150 nan 0.000 0.486 104 G N -0.454 108.372 108.800 0.043 0.000 2.160 104 G HA2 -0.230 3.730 3.960 0.001 0.000 0.251 104 G HA3 -0.230 3.730 3.960 0.001 0.000 0.251 104 G C 0.081 175.007 174.900 0.043 0.000 1.008 104 G CA 0.366 45.487 45.100 0.036 0.000 0.724 104 G HN 0.544 nan 8.290 nan 0.000 0.514 105 I N 2.603 123.210 120.570 0.063 0.000 2.268 105 I HA 0.361 4.532 4.170 0.001 0.000 0.290 105 I C 0.739 176.909 176.117 0.088 0.000 1.125 105 I CA 0.320 61.669 61.300 0.081 0.000 1.236 105 I CB 0.264 38.336 38.000 0.120 0.000 1.469 105 I HN 0.290 nan 8.210 nan 0.000 0.512 106 T N 2.579 117.166 114.554 0.055 0.000 2.896 106 T HA 0.588 4.939 4.350 0.001 0.000 0.297 106 T C -2.810 171.907 174.700 0.028 0.000 1.108 106 T CA -1.940 60.178 62.100 0.030 0.000 1.004 106 T CB 1.974 70.847 68.868 0.008 0.000 1.159 106 T HN 0.096 nan 8.240 nan 0.000 0.499 107 P HA 0.499 nan 4.420 nan 0.000 0.276 107 P C -1.047 176.164 177.300 -0.149 0.000 1.235 107 P CA -0.367 62.663 63.100 -0.116 0.000 0.772 107 P CB 0.618 32.231 31.700 -0.145 0.000 0.871 108 A N 3.899 126.624 122.820 -0.159 0.000 2.260 108 A HA 0.584 4.905 4.320 0.001 0.000 0.314 108 A C -1.053 176.507 177.584 -0.041 0.000 1.257 108 A CA -0.464 51.620 52.037 0.079 0.000 0.871 108 A CB 0.153 19.273 19.000 0.199 0.000 1.166 108 A HN 0.471 nan 8.150 nan 0.000 0.522 109 Y N 1.210 121.703 120.300 0.322 0.000 2.487 109 Y HA 0.417 4.968 4.550 0.002 0.000 0.337 109 Y C 0.609 176.671 175.900 0.270 0.000 1.076 109 Y CA -0.710 57.566 58.100 0.293 0.000 1.115 109 Y CB 1.749 40.321 38.460 0.187 0.000 1.235 109 Y HN 0.750 nan 8.280 nan 0.000 0.468 110 N N 0.886 119.819 118.700 0.388 0.000 2.372 110 N HA 0.364 5.105 4.740 0.001 0.000 0.291 110 N C -1.768 173.880 175.510 0.230 0.000 1.024 110 N CA -0.363 52.803 53.050 0.193 0.000 0.873 110 N CB 1.367 39.861 38.487 0.011 0.000 1.206 110 N HN 0.404 nan 8.380 nan 0.000 0.486 111 V N 5.210 125.244 119.914 0.200 0.000 2.372 111 V HA 0.175 4.296 4.120 0.001 0.000 0.261 111 V C 0.879 177.079 176.094 0.176 0.000 1.055 111 V CA -0.513 61.912 62.300 0.208 0.000 0.930 111 V CB 0.259 32.237 31.823 0.257 0.000 1.031 111 V HN 0.580 nan 8.190 nan 0.000 0.479 112 L N 5.420 126.738 121.223 0.158 0.000 2.543 112 L HA 0.075 4.416 4.340 0.001 0.000 0.285 112 L C 1.259 178.210 176.870 0.135 0.000 1.236 112 L CA 0.469 55.386 54.840 0.128 0.000 0.871 112 L CB -0.073 42.051 42.059 0.107 0.000 1.121 112 L HN 0.730 nan 8.230 nan 0.000 0.501 113 D N 0.177 120.649 120.400 0.120 0.000 2.554 113 D HA -0.201 4.440 4.640 0.001 0.000 0.178 113 D C 0.872 177.269 176.300 0.161 0.000 1.054 113 D CA 1.379 55.458 54.000 0.131 0.000 1.052 113 D CB -1.191 39.681 40.800 0.119 0.000 1.112 113 D HN 1.073 nan 8.370 nan 0.000 0.448 114 G N 0.388 109.303 108.800 0.191 0.000 2.575 114 G HA2 -0.357 3.604 3.960 0.001 0.000 0.267 114 G HA3 -0.357 3.604 3.960 0.001 0.000 0.267 114 G C 0.527 175.614 174.900 0.313 0.000 1.264 114 G CA 0.513 45.752 45.100 0.232 0.000 0.935 114 G HN 0.326 nan 8.290 nan 0.000 0.568 115 F N 1.056 121.078 119.950 0.119 0.000 2.270 115 F HA 0.264 4.792 4.527 0.001 0.000 0.295 115 F C 2.603 178.444 175.800 0.069 0.000 1.087 115 F CA 2.334 60.396 58.000 0.103 0.000 1.365 115 F CB 0.195 39.201 39.000 0.011 0.000 1.056 115 F HN 0.537 nan 8.300 nan 0.000 0.506 116 E N -0.556 119.711 120.200 0.111 0.000 2.465 116 E HA 0.273 4.624 4.350 0.001 0.000 0.209 116 E C 1.150 177.750 176.600 -0.000 0.000 0.951 116 E CA 0.351 56.735 56.400 -0.026 0.000 0.997 116 E CB 0.383 30.110 29.700 0.046 0.000 1.025 116 E HN 0.392 nan 8.360 nan 0.000 0.500 117 G N 2.030 110.875 108.800 0.075 0.000 2.645 117 G HA2 -0.302 3.658 3.960 0.001 0.000 0.239 117 G HA3 -0.302 3.658 3.960 0.001 0.000 0.239 117 G C -0.211 174.757 174.900 0.113 0.000 1.331 117 G CA 0.170 45.341 45.100 0.118 0.000 0.890 117 G HN 0.540 nan 8.290 nan 0.000 0.572 118 H N -1.724 117.364 119.070 0.031 0.000 2.509 118 H HA 0.717 5.274 4.556 0.001 0.000 0.359 118 H C 0.282 175.626 175.328 0.028 0.000 1.253 118 H CA -0.870 55.196 56.048 0.030 0.000 1.373 118 H CB 1.069 30.846 29.762 0.024 0.000 1.555 118 H HN 0.642 nan 8.280 nan 0.000 0.586 119 L N 3.262 124.436 121.223 -0.082 0.000 2.278 119 L HA 0.169 4.510 4.340 0.001 0.000 0.287 119 L C -0.454 176.320 176.870 -0.160 0.000 1.072 119 L CA -0.179 54.587 54.840 -0.123 0.000 0.819 119 L CB -0.123 41.929 42.059 -0.012 0.000 1.176 119 L HN 0.955 nan 8.230 nan 0.000 0.435 120 D N 3.612 123.853 120.400 -0.265 0.000 2.440 120 D HA 0.184 4.825 4.640 0.001 0.000 0.269 120 D C 1.024 177.280 176.300 -0.074 0.000 1.249 120 D CA 0.215 54.126 54.000 -0.149 0.000 1.055 120 D CB 0.507 41.212 40.800 -0.157 0.000 1.104 120 D HN 0.463 nan 8.370 nan 0.000 0.561 121 A N -0.824 121.966 122.820 -0.050 0.000 2.067 121 A HA -0.138 4.183 4.320 0.001 0.000 0.219 121 A C 1.760 179.266 177.584 -0.131 0.000 1.158 121 A CA 1.158 53.160 52.037 -0.059 0.000 0.661 121 A CB -0.715 18.266 19.000 -0.032 0.000 0.801 121 A HN 0.648 nan 8.150 nan 0.000 0.452 122 E N -1.341 118.708 120.200 -0.252 0.000 2.479 122 E HA 0.275 4.626 4.350 0.001 0.000 0.193 122 E C 0.896 177.187 176.600 -0.514 0.000 1.049 122 E CA 0.190 56.317 56.400 -0.455 0.000 0.870 122 E CB -0.027 29.224 29.700 -0.748 0.000 0.944 122 E HN 0.686 nan 8.360 nan 0.000 0.492 123 G N 2.081 110.718 108.800 -0.272 0.000 2.182 123 G HA2 -0.267 3.694 3.960 0.001 0.000 0.248 123 G HA3 -0.267 3.694 3.960 0.001 0.000 0.248 123 G C -0.414 174.517 174.900 0.052 0.000 1.042 123 G CA 0.081 45.122 45.100 -0.097 0.000 0.775 123 G HN 0.482 nan 8.290 nan 0.000 0.501 124 H N -0.701 118.330 119.070 -0.065 0.000 2.524 124 H HA 0.610 5.167 4.556 0.001 0.000 0.353 124 H C 0.885 176.136 175.328 -0.128 0.000 1.136 124 H CA -1.167 54.836 56.048 -0.076 0.000 1.193 124 H CB 1.325 31.048 29.762 -0.065 0.000 1.558 124 H HN 0.254 nan 8.280 nan 0.000 0.515 125 R N 0.432 120.940 120.500 0.013 0.000 2.523 125 R HA 0.361 4.702 4.340 0.001 0.000 0.223 125 R C 0.662 176.915 176.300 -0.079 0.000 1.280 125 R CA 0.021 56.075 56.100 -0.077 0.000 1.047 125 R CB 0.193 30.462 30.300 -0.053 0.000 1.650 125 R HN 0.935 nan 8.270 nan 0.000 0.545 126 G N -0.810 107.925 108.800 -0.108 0.000 2.162 126 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 126 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 126 G C 0.631 175.482 174.900 -0.080 0.000 0.976 126 G CA 0.517 45.545 45.100 -0.119 0.000 0.655 126 G HN 0.655 nan 8.290 nan 0.000 0.533 127 A N -0.902 121.870 122.820 -0.081 0.000 1.911 127 A HA 0.570 4.891 4.320 0.001 0.000 0.212 127 A C 1.618 179.233 177.584 0.052 0.000 1.189 127 A CA 2.315 54.338 52.037 -0.023 0.000 0.639 127 A CB -0.063 18.896 19.000 -0.069 0.000 0.839 127 A HN 1.704 nan 8.150 nan 0.000 0.449 128 T N -4.661 109.946 114.554 0.088 0.000 2.888 128 T HA 0.652 5.003 4.350 0.001 0.000 0.288 128 T C 0.206 174.937 174.700 0.053 0.000 1.063 128 T CA -0.121 62.046 62.100 0.111 0.000 1.010 128 T CB 1.391 70.387 68.868 0.214 0.000 1.214 128 T HN 2.021 nan 8.240 nan 0.000 0.533 129 G N -0.597 108.237 108.800 0.057 0.000 2.592 129 G HA2 -0.117 3.844 3.960 0.001 0.000 0.684 129 G HA3 -0.117 3.844 3.960 0.001 0.000 0.684 129 G C 0.206 175.137 174.900 0.051 0.000 1.291 129 G CA -0.040 45.105 45.100 0.075 0.000 0.891 129 G HN 0.954 nan 8.290 nan 0.000 0.544 130 W N 0.898 122.138 121.300 -0.099 0.000 2.301 130 W HA -0.162 4.499 4.660 0.001 0.000 0.325 130 W C 2.511 178.866 176.519 -0.275 0.000 1.250 130 W CA 2.556 59.837 57.345 -0.107 0.000 1.261 130 W CB -0.196 29.282 29.460 0.030 0.000 1.157 130 W HN 0.709 nan 8.180 nan 0.000 0.473 131 R N -0.044 120.268 120.500 -0.312 0.000 2.096 131 R HA -0.113 4.227 4.340 0.001 0.000 0.235 131 R C 2.414 178.545 176.300 -0.282 0.000 1.127 131 R CA 1.527 57.283 56.100 -0.573 0.000 0.968 131 R CB -1.045 28.534 30.300 -1.202 0.000 0.861 131 R HN 0.166 nan 8.270 nan 0.000 0.440 132 A N 0.664 123.354 122.820 -0.216 0.000 1.978 132 A HA -0.106 4.214 4.320 0.001 0.000 0.220 132 A C 2.114 179.649 177.584 -0.082 0.000 1.170 132 A CA 1.255 53.222 52.037 -0.116 0.000 0.636 132 A CB -0.308 18.647 19.000 -0.075 0.000 0.810 132 A HN 0.190 nan 8.150 nan 0.000 0.448 133 V N -0.683 119.166 119.914 -0.109 0.000 3.649 133 V HA 0.346 4.467 4.120 0.001 0.000 0.275 133 V C 1.447 177.449 176.094 -0.153 0.000 1.281 133 V CA 1.158 63.383 62.300 -0.124 0.000 1.143 133 V CB -0.716 31.024 31.823 -0.137 0.000 0.892 133 V HN 1.210 nan 8.190 nan 0.000 0.441 134 G N 0.515 109.255 108.800 -0.100 0.000 2.153 134 G HA2 -0.245 3.716 3.960 0.001 0.000 0.252 134 G HA3 -0.245 3.716 3.960 0.001 0.000 0.252 134 G C 0.150 174.979 174.900 -0.117 0.000 0.994 134 G CA 0.453 45.542 45.100 -0.019 0.000 0.698 134 G HN 0.494 nan 8.290 nan 0.000 0.521 135 L N 0.683 121.713 121.223 -0.322 0.000 2.461 135 L HA 0.273 4.614 4.340 0.001 0.000 0.272 135 L C -1.436 175.419 176.870 -0.026 0.000 1.197 135 L CA -1.760 52.726 54.840 -0.590 0.000 0.836 135 L CB 0.411 41.630 42.059 -1.400 0.000 1.105 135 L HN -0.093 nan 8.230 nan 0.000 0.477 136 P HA -0.099 nan 4.420 nan 0.000 0.260 136 P C -1.137 176.575 177.300 0.688 0.000 1.172 136 P CA 0.557 63.801 63.100 0.241 0.000 0.760 136 P CB 0.151 31.952 31.700 0.168 0.000 0.773 137 W N 2.789 124.296 121.300 0.345 0.000 3.074 137 W HA 0.650 5.310 4.660 0.001 0.000 0.332 137 W C -1.610 175.059 176.519 0.249 0.000 1.253 137 W CA -0.938 56.646 57.345 0.397 0.000 1.180 137 W CB 1.058 30.832 29.460 0.524 0.000 1.445 137 W HN 0.223 nan 8.180 nan 0.000 0.573 138 R N 0.878 121.585 120.500 0.345 0.000 2.739 138 R HA 0.226 4.567 4.340 0.001 0.000 0.271 138 R C 0.340 176.824 176.300 0.307 0.000 1.010 138 R CA -0.548 55.575 56.100 0.039 0.000 0.897 138 R CB 2.618 32.937 30.300 0.031 0.000 1.236 138 R HN 0.617 nan 8.270 nan 0.000 0.466 139 Q N -0.092 119.821 119.800 0.188 0.000 2.103 139 Q HA 0.355 4.696 4.340 0.001 0.000 0.219 139 Q C -0.031 176.029 176.000 0.100 0.000 0.784 139 Q CA -0.372 55.576 55.803 0.242 0.000 1.014 139 Q CB 1.893 30.864 28.738 0.387 0.000 1.183 139 Q HN 0.659 nan 8.270 nan 0.000 0.469 140 G N 0.000 108.824 108.800 0.041 0.000 5.446 140 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 140 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 140 G CA 0.000 45.104 45.100 0.007 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925