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 2r6u_1_A DATA FIRST_RESID -4 DATA SEQUENCE LYFQGMTGRI VHFEIPFDDG DRARAFYRDA FGWAIAEIPD MDYSMVTTGP DATA SEQUENCE VGESGMPDEP GYINGGMMQR GEVTTPVVTV DVESIESALE RIESLGGKTV DATA SEQUENCE TGRTPVGNMG FAAYFTDSEG NVVGLWETAR 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.791 176.870 -0.132 0.000 1.165 -4 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 -4 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 -3 Y N 2.709 122.671 120.300 -0.563 0.000 2.670 -3 Y HA 0.878 5.426 4.550 -0.003 0.000 0.334 -3 Y C -1.731 173.691 175.900 -0.797 0.000 1.185 -3 Y CA -1.665 56.119 58.100 -0.527 0.000 1.053 -3 Y CB 1.125 39.474 38.460 -0.184 0.000 1.298 -3 Y HN 0.326 nan 8.280 nan 0.000 0.459 -2 F N -0.172 119.818 119.950 0.067 0.000 2.664 -2 F HA 0.505 5.029 4.527 -0.004 0.000 0.329 -2 F C -0.320 175.519 175.800 0.065 0.000 1.090 -2 F CA -1.320 56.668 58.000 -0.020 0.000 0.978 -2 F CB 1.914 40.917 39.000 0.005 0.000 1.378 -2 F HN 0.449 nan 8.300 nan 0.000 0.495 -1 Q N 1.590 121.526 119.800 0.226 0.000 2.513 -1 Q HA 0.395 4.733 4.340 -0.003 0.000 0.227 -1 Q C 0.677 176.762 176.000 0.142 0.000 1.257 -1 Q CA 0.358 56.251 55.803 0.151 0.000 0.915 -1 Q CB 0.077 28.869 28.738 0.090 0.000 1.507 -1 Q HN 0.882 nan 8.270 nan 0.000 0.543 0 G N 2.272 111.163 108.800 0.151 0.000 2.566 0 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.280 0 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.280 0 G C 0.466 175.434 174.900 0.113 0.000 1.225 0 G CA -0.054 45.113 45.100 0.112 0.000 0.966 0 G HN 0.553 nan 8.290 nan 0.000 0.560 1 M N 2.375 122.010 119.600 0.057 0.000 2.453 1 M HA 0.210 4.688 4.480 -0.003 0.000 0.239 1 M C 1.519 177.813 176.300 -0.011 0.000 1.151 1 M CA 1.138 56.446 55.300 0.013 0.000 0.989 1 M CB -1.051 31.552 32.600 0.006 0.000 1.548 1 M HN 0.863 nan 8.290 nan 0.000 0.479 2 T N -2.516 112.050 114.554 0.019 0.000 2.862 2 T HA 0.625 4.973 4.350 -0.003 0.000 0.276 2 T C 1.243 175.947 174.700 0.006 0.000 0.974 2 T CA 0.422 62.531 62.100 0.015 0.000 0.966 2 T CB 1.908 70.791 68.868 0.026 0.000 1.072 2 T HN 0.519 nan 8.240 nan 0.000 0.538 3 G N 0.596 109.406 108.800 0.017 0.000 2.175 3 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.244 3 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.244 3 G C 0.179 175.079 174.900 0.001 0.000 0.982 3 G CA 0.032 45.148 45.100 0.027 0.000 0.641 3 G HN 0.947 nan 8.290 nan 0.000 0.527 4 R N 0.122 120.598 120.500 -0.040 0.000 2.543 4 R HA 0.434 4.772 4.340 -0.003 0.000 0.277 4 R C 0.587 176.888 176.300 0.001 0.000 1.074 4 R CA -0.493 55.569 56.100 -0.064 0.000 1.076 4 R CB 0.687 30.925 30.300 -0.103 0.000 0.993 4 R HN 0.137 nan 8.270 nan 0.000 0.459 5 I N 4.448 125.022 120.570 0.007 0.000 2.363 5 I HA -0.035 4.133 4.170 -0.003 0.000 0.292 5 I C 1.258 177.392 176.117 0.028 0.000 1.075 5 I CA 0.517 61.843 61.300 0.043 0.000 1.333 5 I CB 0.981 39.011 38.000 0.050 0.000 1.415 5 I HN 0.586 nan 8.210 nan 0.000 0.502 6 V N 3.327 123.269 119.914 0.047 0.000 3.556 6 V HA 0.377 4.495 4.120 -0.003 0.000 0.287 6 V C 0.402 176.533 176.094 0.060 0.000 1.422 6 V CA 0.143 62.451 62.300 0.013 0.000 1.038 6 V CB -0.125 31.682 31.823 -0.026 0.000 0.850 6 V HN 0.816 nan 8.190 nan 0.000 0.437 7 H N 0.314 119.361 119.070 -0.038 0.000 3.037 7 H HA 0.533 5.087 4.556 -0.003 0.000 0.336 7 H C -2.150 173.208 175.328 0.050 0.000 1.323 7 H CA -0.057 55.934 56.048 -0.095 0.000 1.159 7 H CB 2.606 32.236 29.762 -0.221 0.000 1.882 7 H HN 0.268 nan 8.280 nan 0.000 0.535 8 F N 0.344 120.006 119.950 -0.481 0.000 2.629 8 F HA 0.695 5.221 4.527 -0.003 0.000 0.316 8 F C -1.471 174.113 175.800 -0.360 0.000 1.081 8 F CA -0.871 56.966 58.000 -0.272 0.000 0.954 8 F CB 1.746 40.642 39.000 -0.174 0.000 1.337 8 F HN 0.373 nan 8.300 nan 0.000 0.474 9 E N 2.190 122.432 120.200 0.070 0.000 2.256 9 E HA 0.560 4.908 4.350 -0.003 0.000 0.268 9 E C -1.425 175.291 176.600 0.193 0.000 0.877 9 E CA -0.713 55.721 56.400 0.056 0.000 0.757 9 E CB 3.148 32.931 29.700 0.138 0.000 1.183 9 E HN 0.592 nan 8.360 nan 0.000 0.418 10 I N 4.446 125.123 120.570 0.179 0.000 2.382 10 I HA 0.316 4.484 4.170 -0.003 0.000 0.286 10 I C -2.275 173.904 176.117 0.103 0.000 1.002 10 I CA -2.278 59.129 61.300 0.179 0.000 1.135 10 I CB 1.613 39.749 38.000 0.228 0.000 1.288 10 I HN 0.206 nan 8.210 nan 0.000 0.448 11 P HA 0.337 nan 4.420 nan 0.000 0.281 11 P C -1.210 176.114 177.300 0.040 0.000 1.249 11 P CA -0.131 62.923 63.100 -0.078 0.000 0.810 11 P CB 0.921 32.577 31.700 -0.074 0.000 1.008 12 F N -1.032 118.948 119.950 0.050 0.000 2.620 12 F HA 0.564 5.089 4.527 -0.003 0.000 0.320 12 F C 0.434 176.250 175.800 0.027 0.000 1.069 12 F CA -1.026 57.002 58.000 0.047 0.000 0.953 12 F CB 0.479 39.518 39.000 0.065 0.000 1.322 12 F HN 0.068 nan 8.300 nan 0.000 0.479 13 D N -0.766 119.834 120.400 0.333 0.000 2.324 13 D HA 0.009 4.647 4.640 -0.003 0.000 0.212 13 D C -0.531 175.924 176.300 0.259 0.000 0.984 13 D CA 1.145 55.283 54.000 0.230 0.000 0.885 13 D CB 0.409 41.274 40.800 0.108 0.000 0.996 13 D HN 0.564 nan 8.370 nan 0.000 0.505 14 D N -0.043 120.474 120.400 0.196 0.000 2.469 14 D HA 0.222 4.860 4.640 -0.003 0.000 0.251 14 D C 1.190 177.370 176.300 -0.200 0.000 1.173 14 D CA -0.575 53.450 54.000 0.042 0.000 0.882 14 D CB 1.520 42.323 40.800 0.004 0.000 1.129 14 D HN 0.001 nan 8.370 nan 0.000 0.549 15 G N 3.113 111.625 108.800 -0.480 0.000 2.440 15 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.218 15 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.218 15 G C 1.079 175.641 174.900 -0.564 0.000 1.154 15 G CA 0.557 44.922 45.100 -1.225 0.000 0.767 15 G HN 0.459 nan 8.290 nan 0.000 0.552 16 D N -0.169 120.066 120.400 -0.275 0.000 2.144 16 D HA -0.058 4.580 4.640 -0.003 0.000 0.200 16 D C 2.388 178.624 176.300 -0.107 0.000 0.978 16 D CA 0.606 54.516 54.000 -0.150 0.000 0.833 16 D CB -0.206 40.543 40.800 -0.085 0.000 0.961 16 D HN 0.325 nan 8.370 nan 0.000 0.470 17 R N 0.618 121.058 120.500 -0.100 0.000 2.073 17 R HA -0.073 4.265 4.340 -0.003 0.000 0.234 17 R C 2.087 178.381 176.300 -0.010 0.000 1.134 17 R CA 1.469 57.541 56.100 -0.047 0.000 0.952 17 R CB -0.131 30.144 30.300 -0.041 0.000 0.850 17 R HN 0.098 nan 8.270 nan 0.000 0.433 18 A N 1.032 123.820 122.820 -0.053 0.000 1.898 18 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 18 A C 2.182 179.889 177.584 0.204 0.000 1.181 18 A CA 1.294 53.381 52.037 0.084 0.000 0.620 18 A CB -0.405 18.644 19.000 0.083 0.000 0.819 18 A HN 0.349 nan 8.150 nan 0.000 0.442 19 R N -0.549 119.974 120.500 0.038 0.000 2.081 19 R HA -0.062 4.276 4.340 -0.003 0.000 0.235 19 R C 2.484 178.845 176.300 0.103 0.000 1.131 19 R CA 1.175 57.336 56.100 0.100 0.000 0.960 19 R CB -0.463 29.835 30.300 -0.004 0.000 0.856 19 R HN 0.507 nan 8.270 nan 0.000 0.436 20 A N 0.892 123.735 122.820 0.038 0.000 1.933 20 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 20 A C 1.959 179.521 177.584 -0.037 0.000 1.175 20 A CA 1.132 53.168 52.037 -0.001 0.000 0.628 20 A CB -0.650 18.339 19.000 -0.018 0.000 0.814 20 A HN 0.387 nan 8.150 nan 0.000 0.444 21 F N -0.611 119.252 119.950 -0.145 0.000 2.095 21 F HA -0.231 4.294 4.527 -0.003 0.000 0.298 21 F C 2.075 177.615 175.800 -0.433 0.000 1.104 21 F CA 1.995 59.815 58.000 -0.300 0.000 1.232 21 F CB -0.368 38.413 39.000 -0.364 0.000 0.987 21 F HN 0.302 nan 8.300 nan 0.000 0.475 22 Y N 0.096 120.288 120.300 -0.180 0.000 2.286 22 Y HA -0.021 4.528 4.550 -0.003 0.000 0.293 22 Y C 2.578 178.246 175.900 -0.386 0.000 1.124 22 Y CA 1.353 59.191 58.100 -0.437 0.000 1.178 22 Y CB -0.605 37.674 38.460 -0.303 0.000 1.010 22 Y HN -0.096 nan 8.280 nan 0.000 0.536 23 R N 0.146 120.640 120.500 -0.011 0.000 2.091 23 R HA -0.181 4.157 4.340 -0.003 0.000 0.238 23 R C 1.492 177.698 176.300 -0.157 0.000 1.136 23 R CA 1.854 57.951 56.100 -0.006 0.000 0.959 23 R CB -0.307 30.006 30.300 0.021 0.000 0.856 23 R HN 0.327 nan 8.270 nan 0.000 0.437 24 D N 0.053 120.284 120.400 -0.282 0.000 2.137 24 D HA -0.040 4.598 4.640 -0.003 0.000 0.202 24 D C 1.791 177.784 176.300 -0.511 0.000 0.970 24 D CA 1.362 55.160 54.000 -0.336 0.000 0.837 24 D CB -0.265 40.337 40.800 -0.331 0.000 0.981 24 D HN 0.229 nan 8.370 nan 0.000 0.475 25 A N -0.256 122.030 122.820 -0.891 0.000 1.898 25 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 25 A C 1.333 178.273 177.584 -1.074 0.000 1.181 25 A CA 1.201 52.471 52.037 -1.278 0.000 0.620 25 A CB -0.342 17.320 19.000 -2.229 0.000 0.819 25 A HN 0.219 nan 8.150 nan 0.000 0.442 26 F N -2.661 117.065 119.950 -0.374 0.000 2.871 26 F HA 0.411 4.936 4.527 -0.003 0.000 0.344 26 F C 1.562 177.335 175.800 -0.044 0.000 1.078 26 F CA -0.119 57.750 58.000 -0.219 0.000 1.149 26 F CB 0.112 38.915 39.000 -0.328 0.000 1.087 26 F HN 0.340 nan 8.300 nan 0.000 0.557 27 G N -0.252 108.595 108.800 0.077 0.000 2.137 27 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.237 27 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.237 27 G C -0.084 175.006 174.900 0.317 0.000 1.002 27 G CA -0.507 44.681 45.100 0.146 0.000 0.702 27 G HN 0.096 nan 8.290 nan 0.000 0.515 28 W N 0.369 121.750 121.300 0.135 0.000 2.231 28 W HA 0.541 5.200 4.660 -0.003 0.000 0.341 28 W C 0.730 177.291 176.519 0.070 0.000 1.298 28 W CA -0.450 56.966 57.345 0.118 0.000 1.266 28 W CB 0.174 29.741 29.460 0.177 0.000 1.172 28 W HN 0.738 nan 8.180 nan 0.000 0.568 29 A N 5.479 128.437 122.820 0.229 0.000 2.276 29 A HA 0.699 5.017 4.320 -0.003 0.000 0.300 29 A C -0.544 177.107 177.584 0.113 0.000 1.235 29 A CA -0.463 51.652 52.037 0.131 0.000 0.867 29 A CB -0.066 18.974 19.000 0.067 0.000 1.137 29 A HN 0.528 nan 8.150 nan 0.000 0.527 30 I N 1.793 122.428 120.570 0.108 0.000 2.498 30 I HA 0.616 4.784 4.170 -0.003 0.000 0.290 30 I C 0.150 176.292 176.117 0.041 0.000 1.032 30 I CA -0.480 60.868 61.300 0.079 0.000 1.073 30 I CB 2.249 40.325 38.000 0.127 0.000 1.251 30 I HN 0.670 nan 8.210 nan 0.000 0.426 31 A N 5.119 127.948 122.820 0.015 0.000 2.374 31 A HA 0.540 4.859 4.320 -0.003 0.000 0.305 31 A C -0.664 176.929 177.584 0.014 0.000 1.053 31 A CA -0.630 51.419 52.037 0.020 0.000 0.726 31 A CB 1.016 20.032 19.000 0.026 0.000 1.229 31 A HN 0.728 nan 8.150 nan 0.000 0.431 32 E N 2.129 122.344 120.200 0.025 0.000 2.324 32 E HA 0.189 4.537 4.350 -0.003 0.000 0.271 32 E C -0.524 176.116 176.600 0.067 0.000 1.028 32 E CA -0.105 56.321 56.400 0.044 0.000 0.890 32 E CB 0.800 30.527 29.700 0.045 0.000 1.004 32 E HN 0.418 nan 8.360 nan 0.000 0.431 33 I N 5.938 126.573 120.570 0.109 0.000 2.315 33 I HA 0.200 4.368 4.170 -0.003 0.000 0.291 33 I C -2.039 174.138 176.117 0.100 0.000 1.006 33 I CA -3.033 58.339 61.300 0.120 0.000 1.265 33 I CB 0.590 38.708 38.000 0.197 0.000 1.387 33 I HN 0.229 nan 8.210 nan 0.000 0.475 34 P HA 0.358 nan 4.420 nan 0.000 0.293 34 P C -1.212 176.116 177.300 0.047 0.000 1.300 34 P CA -0.418 62.715 63.100 0.055 0.000 0.792 34 P CB 0.901 32.626 31.700 0.041 0.000 0.925 35 D N 3.188 123.613 120.400 0.043 0.000 2.502 35 D HA 0.276 4.914 4.640 -0.003 0.000 0.301 35 D C 0.530 176.863 176.300 0.055 0.000 1.202 35 D CA -0.054 53.974 54.000 0.048 0.000 0.878 35 D CB 0.483 41.304 40.800 0.035 0.000 1.062 35 D HN 0.155 nan 8.370 nan 0.000 0.499 36 M N 0.439 120.089 119.600 0.082 0.000 2.313 36 M HA 0.147 4.626 4.480 -0.003 0.000 0.273 36 M C -0.524 175.859 176.300 0.138 0.000 1.049 36 M CA 0.010 55.364 55.300 0.090 0.000 1.004 36 M CB 0.467 33.133 32.600 0.111 0.000 1.461 36 M HN -0.073 nan 8.290 nan 0.000 0.514 37 D N 1.812 122.296 120.400 0.139 0.000 2.755 37 D HA -0.277 4.361 4.640 -0.003 0.000 0.227 37 D C -1.241 175.204 176.300 0.242 0.000 1.211 37 D CA 1.177 55.270 54.000 0.156 0.000 0.663 37 D CB -1.042 39.823 40.800 0.108 0.000 0.983 37 D HN 0.547 nan 8.370 nan 0.000 0.407 38 Y N -0.998 119.351 120.300 0.082 0.000 2.521 38 Y HA 0.350 4.898 4.550 -0.003 0.000 0.332 38 Y C -1.264 174.699 175.900 0.105 0.000 1.121 38 Y CA -0.743 57.407 58.100 0.083 0.000 1.037 38 Y CB 1.475 39.965 38.460 0.051 0.000 1.330 38 Y HN -0.155 nan 8.280 nan 0.000 0.452 39 S N 6.783 122.225 115.700 -0.430 0.000 2.456 39 S HA 0.459 4.927 4.470 -0.003 0.000 0.316 39 S C -0.579 173.629 174.600 -0.655 0.000 1.089 39 S CA -0.740 57.265 58.200 -0.324 0.000 1.101 39 S CB 0.981 64.138 63.200 -0.072 0.000 0.995 39 S HN 0.763 nan 8.310 nan 0.000 0.468 40 M N 4.564 123.963 119.600 -0.334 0.000 2.200 40 M HA 0.372 4.850 4.480 -0.003 0.000 0.355 40 M C -1.401 174.806 176.300 -0.156 0.000 1.283 40 M CA -0.028 55.162 55.300 -0.184 0.000 1.124 40 M CB 0.323 32.951 32.600 0.047 0.000 1.625 40 M HN 0.353 nan 8.290 nan 0.000 0.463 41 V N 4.582 124.367 119.914 -0.214 0.000 2.409 41 V HA 0.404 4.522 4.120 -0.003 0.000 0.291 41 V C -0.389 175.558 176.094 -0.245 0.000 1.020 41 V CA -0.612 61.559 62.300 -0.216 0.000 0.848 41 V CB 1.877 33.497 31.823 -0.338 0.000 0.990 41 V HN 0.892 nan 8.190 nan 0.000 0.430 42 T N 2.660 117.115 114.554 -0.165 0.000 2.788 42 T HA 0.278 4.626 4.350 -0.003 0.000 0.296 42 T C 0.979 175.544 174.700 -0.225 0.000 1.009 42 T CA 0.077 62.094 62.100 -0.138 0.000 0.949 42 T CB 1.241 70.081 68.868 -0.046 0.000 0.946 42 T HN 0.926 nan 8.240 nan 0.000 0.453 43 T N 0.268 114.638 114.554 -0.308 0.000 3.022 43 T HA 0.449 4.797 4.350 -0.003 0.000 0.250 43 T C 0.884 175.416 174.700 -0.280 0.000 1.060 43 T CA 0.112 61.974 62.100 -0.396 0.000 1.013 43 T CB 0.293 68.847 68.868 -0.522 0.000 0.982 43 T HN 0.680 nan 8.240 nan 0.000 0.508 44 G N 1.226 109.853 108.800 -0.288 0.000 2.660 44 G HA2 0.612 4.570 3.960 -0.003 0.000 0.290 44 G HA3 0.612 4.570 3.960 -0.003 0.000 0.290 44 G C -3.377 171.441 174.900 -0.137 0.000 1.432 44 G CA -1.548 43.188 45.100 -0.606 0.000 0.807 44 G HN -0.064 nan 8.290 nan 0.000 0.485 45 P HA 0.326 nan 4.420 nan 0.000 0.267 45 P C 0.048 177.442 177.300 0.158 0.000 1.200 45 P CA -0.128 63.008 63.100 0.060 0.000 0.772 45 P CB 1.140 32.872 31.700 0.053 0.000 0.855 46 V N -0.323 119.642 119.914 0.085 0.000 2.914 46 V HA 0.921 5.039 4.120 -0.003 0.000 0.314 46 V C 0.316 176.434 176.094 0.039 0.000 1.084 46 V CA -0.638 61.700 62.300 0.064 0.000 0.963 46 V CB 1.661 33.508 31.823 0.041 0.000 1.025 46 V HN 0.655 nan 8.190 nan 0.000 0.432 47 G N 0.555 109.370 108.800 0.026 0.000 2.574 47 G HA2 0.360 4.318 3.960 -0.003 0.000 0.248 47 G HA3 0.360 4.318 3.960 -0.003 0.000 0.248 47 G C 0.353 175.259 174.900 0.010 0.000 1.422 47 G CA 0.325 45.436 45.100 0.017 0.000 1.051 47 G HN 0.976 nan 8.290 nan 0.000 0.560 48 E N -0.734 119.470 120.200 0.007 0.000 2.208 48 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 48 E C 2.507 179.107 176.600 0.001 0.000 0.988 48 E CA 1.209 57.612 56.400 0.004 0.000 0.828 48 E CB -0.071 29.631 29.700 0.004 0.000 0.763 48 E HN 0.436 nan 8.360 nan 0.000 0.478 49 S N -0.867 114.831 115.700 -0.002 0.000 2.474 49 S HA -0.011 4.457 4.470 -0.003 0.000 0.235 49 S C 1.738 176.331 174.600 -0.012 0.000 0.997 49 S CA 0.820 59.016 58.200 -0.008 0.000 0.949 49 S CB -0.142 63.051 63.200 -0.011 0.000 0.766 49 S HN 0.486 nan 8.310 nan 0.000 0.517 50 G N 0.634 109.430 108.800 -0.007 0.000 2.184 50 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.264 50 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.264 50 G C 0.094 174.984 174.900 -0.017 0.000 0.975 50 G CA 0.611 45.705 45.100 -0.009 0.000 0.642 50 G HN 0.444 nan 8.290 nan 0.000 0.536 51 M N 0.515 120.102 119.600 -0.023 0.000 2.359 51 M HA 0.405 4.883 4.480 -0.003 0.000 0.322 51 M C -2.254 174.032 176.300 -0.024 0.000 1.166 51 M CA -2.763 52.513 55.300 -0.040 0.000 1.067 51 M CB 0.228 32.797 32.600 -0.053 0.000 1.523 51 M HN -0.167 nan 8.290 nan 0.000 0.467 52 P HA 0.007 nan 4.420 nan 0.000 0.265 52 P C -0.218 177.056 177.300 -0.043 0.000 1.187 52 P CA 0.392 63.464 63.100 -0.047 0.000 0.766 52 P CB 0.303 31.799 31.700 -0.340 0.000 0.820 53 D N 0.248 120.674 120.400 0.044 0.000 2.503 53 D HA 0.063 4.701 4.640 -0.003 0.000 0.218 53 D C -0.128 176.208 176.300 0.061 0.000 1.183 53 D CA 0.184 54.202 54.000 0.030 0.000 0.827 53 D CB 0.134 40.955 40.800 0.035 0.000 1.034 53 D HN 0.315 nan 8.370 nan 0.000 0.510 54 E N 1.090 121.372 120.200 0.137 0.000 2.244 54 E HA 0.448 4.796 4.350 -0.003 0.000 0.266 54 E C -2.516 174.124 176.600 0.066 0.000 0.914 54 E CA -2.133 54.364 56.400 0.162 0.000 0.794 54 E CB 2.379 32.234 29.700 0.258 0.000 1.210 54 E HN 0.046 nan 8.360 nan 0.000 0.414 55 P HA 0.188 nan 4.420 nan 0.000 0.279 55 P C 0.268 177.578 177.300 0.017 0.000 1.252 55 P CA -0.076 62.994 63.100 -0.050 0.000 0.811 55 P CB 1.000 32.694 31.700 -0.011 0.000 1.035 56 G N 0.318 109.076 108.800 -0.069 0.000 2.148 56 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.203 56 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.203 56 G C -0.397 174.565 174.900 0.104 0.000 0.993 56 G CA 0.241 45.361 45.100 0.033 0.000 0.661 56 G HN 0.801 nan 8.290 nan 0.000 0.518 57 Y N -1.231 119.057 120.300 -0.019 0.000 2.638 57 Y HA 0.780 5.328 4.550 -0.003 0.000 0.335 57 Y C -0.441 175.448 175.900 -0.017 0.000 1.155 57 Y CA -1.755 56.331 58.100 -0.024 0.000 1.046 57 Y CB 0.890 39.331 38.460 -0.032 0.000 1.303 57 Y HN 0.625 nan 8.280 nan 0.000 0.460 58 I N 0.089 120.719 120.570 0.101 0.000 2.846 58 I HA 0.695 4.863 4.170 -0.003 0.000 0.307 58 I C -1.104 175.135 176.117 0.203 0.000 1.053 58 I CA -1.096 60.246 61.300 0.070 0.000 1.050 58 I CB 2.254 40.305 38.000 0.085 0.000 1.239 58 I HN 0.617 nan 8.210 nan 0.000 0.439 59 N N 1.529 120.266 118.700 0.062 0.000 2.530 59 N HA 0.837 5.575 4.740 -0.003 0.000 0.283 59 N C -0.102 175.106 175.510 -0.502 0.000 1.238 59 N CA -0.247 52.752 53.050 -0.086 0.000 0.971 59 N CB 1.745 40.187 38.487 -0.074 0.000 1.195 59 N HN 1.024 nan 8.380 nan 0.000 0.583 60 G N -2.279 105.964 108.800 -0.929 0.000 2.677 60 G HA2 0.609 4.568 3.960 -0.003 0.000 0.283 60 G HA3 0.609 4.568 3.960 -0.003 0.000 0.283 60 G C -1.355 172.983 174.900 -0.936 0.000 1.221 60 G CA -0.158 43.879 45.100 -1.771 0.000 0.851 60 G HN 0.685 nan 8.290 nan 0.000 0.504 61 G N -1.118 107.143 108.800 -0.899 0.000 2.690 61 G HA2 0.622 4.580 3.960 -0.003 0.000 0.291 61 G HA3 0.622 4.580 3.960 -0.003 0.000 0.291 61 G C -1.280 173.423 174.900 -0.328 0.000 1.403 61 G CA -0.705 44.096 45.100 -0.498 0.000 0.864 61 G HN 0.535 nan 8.290 nan 0.000 0.480 62 M N 1.546 120.969 119.600 -0.295 0.000 2.464 62 M HA 0.654 5.132 4.480 -0.003 0.000 0.308 62 M C -0.275 176.009 176.300 -0.027 0.000 1.127 62 M CA -0.674 54.630 55.300 0.007 0.000 0.913 62 M CB 2.699 35.455 32.600 0.259 0.000 1.689 62 M HN 0.667 nan 8.290 nan 0.000 0.445 63 M N 0.680 120.132 119.600 -0.248 0.000 2.520 63 M HA 0.541 5.019 4.480 -0.003 0.000 0.283 63 M C -1.259 174.311 176.300 -1.216 0.000 1.237 63 M CA -0.996 54.020 55.300 -0.474 0.000 0.885 63 M CB 1.949 34.475 32.600 -0.123 0.000 1.727 63 M HN 0.624 nan 8.290 nan 0.000 0.468 64 Q N 2.470 121.627 119.800 -1.071 0.000 2.286 64 Q HA 0.154 4.492 4.340 -0.003 0.000 0.290 64 Q C -0.430 175.324 176.000 -0.411 0.000 1.049 64 Q CA 0.744 56.074 55.803 -0.789 0.000 0.923 64 Q CB 0.599 29.207 28.738 -0.216 0.000 1.183 64 Q HN 0.678 nan 8.270 nan 0.000 0.383 65 R N 2.513 122.834 120.500 -0.300 0.000 2.538 65 R HA 0.247 4.585 4.340 -0.003 0.000 0.282 65 R C 0.301 176.534 176.300 -0.112 0.000 1.009 65 R CA 1.200 57.203 56.100 -0.161 0.000 1.063 65 R CB -0.112 30.139 30.300 -0.082 0.000 0.945 65 R HN 0.944 nan 8.270 nan 0.000 0.414 66 G N 2.951 111.687 108.800 -0.107 0.000 3.979 66 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.113 66 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.113 66 G C 0.637 175.477 174.900 -0.101 0.000 1.904 66 G CA 0.171 45.222 45.100 -0.081 0.000 0.982 66 G HN 0.594 nan 8.290 nan 0.000 0.300 67 E N 0.202 120.332 120.200 -0.117 0.000 2.152 67 E HA 0.155 4.503 4.350 -0.003 0.000 0.192 67 E C 0.148 176.558 176.600 -0.316 0.000 0.983 67 E CA 0.865 57.159 56.400 -0.176 0.000 0.818 67 E CB 0.149 29.772 29.700 -0.128 0.000 0.758 67 E HN 0.199 nan 8.360 nan 0.000 0.467 68 V N 1.597 121.363 119.914 -0.247 0.000 2.370 68 V HA 0.106 4.224 4.120 -0.003 0.000 0.283 68 V C 0.900 176.907 176.094 -0.146 0.000 1.023 68 V CA 0.189 62.349 62.300 -0.234 0.000 0.857 68 V CB 1.419 33.156 31.823 -0.144 0.000 0.985 68 V HN 0.330 nan 8.190 nan 0.000 0.443 69 T N -0.266 114.216 114.554 -0.120 0.000 3.000 69 T HA 0.164 4.512 4.350 -0.003 0.000 0.248 69 T C 0.690 175.363 174.700 -0.044 0.000 1.034 69 T CA 0.648 62.702 62.100 -0.076 0.000 1.060 69 T CB 0.433 69.260 68.868 -0.068 0.000 0.983 69 T HN 0.733 nan 8.240 nan 0.000 0.482 70 T N -0.841 113.691 114.554 -0.035 0.000 2.841 70 T HA 0.646 4.994 4.350 -0.003 0.000 0.296 70 T C -3.390 171.319 174.700 0.015 0.000 1.166 70 T CA -2.104 59.994 62.100 -0.004 0.000 1.007 70 T CB 1.319 70.184 68.868 -0.004 0.000 1.253 70 T HN -0.209 nan 8.240 nan 0.000 0.511 71 P HA 0.313 nan 4.420 nan 0.000 0.264 71 P C -1.022 176.322 177.300 0.074 0.000 1.183 71 P CA -0.240 62.907 63.100 0.078 0.000 0.763 71 P CB 0.359 32.108 31.700 0.083 0.000 0.807 72 V N 4.127 124.110 119.914 0.116 0.000 2.656 72 V HA 0.382 4.500 4.120 -0.003 0.000 0.307 72 V C 0.236 176.431 176.094 0.169 0.000 1.051 72 V CA -0.751 61.627 62.300 0.130 0.000 0.893 72 V CB 2.190 34.123 31.823 0.183 0.000 0.999 72 V HN 0.386 nan 8.190 nan 0.000 0.426 73 V N 1.618 121.614 119.914 0.137 0.000 2.713 73 V HA 0.820 4.938 4.120 -0.003 0.000 0.307 73 V C -0.088 176.102 176.094 0.160 0.000 1.052 73 V CA -0.301 62.091 62.300 0.153 0.000 0.967 73 V CB 1.722 33.613 31.823 0.113 0.000 1.019 73 V HN 0.826 nan 8.190 nan 0.000 0.459 74 T N 2.981 117.642 114.554 0.179 0.000 2.792 74 T HA 0.592 4.940 4.350 -0.003 0.000 0.280 74 T C -0.355 174.446 174.700 0.168 0.000 0.990 74 T CA -0.392 61.821 62.100 0.189 0.000 0.960 74 T CB 1.420 70.422 68.868 0.223 0.000 0.939 74 T HN 0.687 nan 8.240 nan 0.000 0.439 75 V N 3.113 123.138 119.914 0.184 0.000 2.407 75 V HA 0.255 4.373 4.120 -0.003 0.000 0.278 75 V C 0.379 176.568 176.094 0.158 0.000 1.037 75 V CA -0.832 61.562 62.300 0.156 0.000 0.900 75 V CB 1.237 33.164 31.823 0.173 0.000 0.983 75 V HN 0.897 nan 8.190 nan 0.000 0.459 76 D N 4.056 124.537 120.400 0.135 0.000 2.390 76 D HA 0.424 5.062 4.640 -0.003 0.000 0.249 76 D C -0.300 176.052 176.300 0.087 0.000 1.144 76 D CA 0.006 54.100 54.000 0.157 0.000 0.880 76 D CB 1.148 42.028 40.800 0.133 0.000 1.182 76 D HN 0.529 nan 8.370 nan 0.000 0.451 77 V N 0.523 120.473 119.914 0.059 0.000 3.007 77 V HA 0.421 4.539 4.120 -0.003 0.000 0.311 77 V C 0.792 176.875 176.094 -0.018 0.000 1.120 77 V CA -0.730 61.574 62.300 0.007 0.000 0.980 77 V CB 1.891 33.699 31.823 -0.024 0.000 1.033 77 V HN 0.630 nan 8.190 nan 0.000 0.429 78 E N 0.991 121.176 120.200 -0.024 0.000 2.106 78 E HA 0.010 4.358 4.350 -0.003 0.000 0.192 78 E C 0.701 177.259 176.600 -0.070 0.000 0.984 78 E CA 1.487 57.867 56.400 -0.034 0.000 0.806 78 E CB 0.294 29.980 29.700 -0.023 0.000 0.750 78 E HN 0.789 nan 8.360 nan 0.000 0.458 79 S N -0.669 114.980 115.700 -0.085 0.000 2.720 79 S HA 0.244 4.713 4.470 -0.003 0.000 0.278 79 S C 0.440 174.962 174.600 -0.130 0.000 1.172 79 S CA -0.643 57.484 58.200 -0.122 0.000 1.019 79 S CB 0.658 63.793 63.200 -0.109 0.000 1.049 79 S HN 0.125 nan 8.310 nan 0.000 0.483 80 I N 3.706 124.178 120.570 -0.163 0.000 2.286 80 I HA -0.165 4.003 4.170 -0.003 0.000 0.248 80 I C 2.086 178.120 176.117 -0.139 0.000 1.115 80 I CA 1.372 62.584 61.300 -0.148 0.000 1.392 80 I CB -0.017 37.887 38.000 -0.161 0.000 1.065 80 I HN 0.670 nan 8.210 nan 0.000 0.418 81 E N 0.397 120.505 120.200 -0.153 0.000 2.058 81 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 81 E C 2.288 178.826 176.600 -0.104 0.000 0.997 81 E CA 1.646 57.970 56.400 -0.125 0.000 0.801 81 E CB -0.257 29.363 29.700 -0.133 0.000 0.746 81 E HN 0.278 nan 8.360 nan 0.000 0.450 82 S N 0.263 115.902 115.700 -0.102 0.000 2.368 82 S HA -0.129 4.339 4.470 -0.003 0.000 0.224 82 S C 2.076 176.619 174.600 -0.096 0.000 1.029 82 S CA 0.940 59.088 58.200 -0.086 0.000 0.988 82 S CB -0.343 62.812 63.200 -0.075 0.000 0.838 82 S HN 0.415 nan 8.310 nan 0.000 0.462 83 A N 1.400 124.152 122.820 -0.114 0.000 1.902 83 A HA 0.014 4.332 4.320 -0.003 0.000 0.217 83 A C 2.109 179.577 177.584 -0.192 0.000 1.181 83 A CA 1.105 53.052 52.037 -0.150 0.000 0.623 83 A CB -0.717 18.187 19.000 -0.159 0.000 0.818 83 A HN 0.445 nan 8.150 nan 0.000 0.443 84 L N -0.743 120.382 121.223 -0.164 0.000 2.093 84 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 84 L C 2.626 179.433 176.870 -0.106 0.000 1.085 84 L CA 1.452 56.205 54.840 -0.145 0.000 0.755 84 L CB -0.565 41.443 42.059 -0.085 0.000 0.904 84 L HN 0.489 nan 8.230 nan 0.000 0.435 85 E N -0.121 120.026 120.200 -0.088 0.000 2.051 85 E HA -0.280 4.068 4.350 -0.003 0.000 0.192 85 E C 2.263 178.823 176.600 -0.067 0.000 0.991 85 E CA 1.219 57.580 56.400 -0.065 0.000 0.799 85 E CB -0.075 29.590 29.700 -0.059 0.000 0.748 85 E HN 0.335 nan 8.360 nan 0.000 0.449 86 R N 0.890 121.340 120.500 -0.083 0.000 2.073 86 R HA -0.136 4.202 4.340 -0.003 0.000 0.234 86 R C 2.362 178.609 176.300 -0.088 0.000 1.134 86 R CA 1.186 57.240 56.100 -0.077 0.000 0.952 86 R CB -0.248 30.003 30.300 -0.083 0.000 0.850 86 R HN 0.106 nan 8.270 nan 0.000 0.433 87 I N 1.045 121.529 120.570 -0.144 0.000 2.151 87 I HA -0.301 3.868 4.170 -0.003 0.000 0.243 87 I C 2.169 178.248 176.117 -0.063 0.000 1.080 87 I CA 1.677 62.883 61.300 -0.157 0.000 1.339 87 I CB -0.282 37.506 38.000 -0.354 0.000 1.039 87 I HN 0.338 nan 8.210 nan 0.000 0.409 88 E N 0.330 120.501 120.200 -0.049 0.000 2.106 88 E HA -0.189 4.159 4.350 -0.003 0.000 0.192 88 E C 2.264 178.858 176.600 -0.009 0.000 0.984 88 E CA 1.638 58.031 56.400 -0.012 0.000 0.806 88 E CB -0.152 29.543 29.700 -0.009 0.000 0.750 88 E HN 0.570 nan 8.360 nan 0.000 0.458 89 S N 0.686 116.374 115.700 -0.021 0.000 2.447 89 S HA -0.056 4.412 4.470 -0.003 0.000 0.233 89 S C 1.806 176.402 174.600 -0.008 0.000 1.006 89 S CA 0.591 58.783 58.200 -0.014 0.000 0.957 89 S CB -0.190 62.998 63.200 -0.020 0.000 0.773 89 S HN 0.166 nan 8.310 nan 0.000 0.507 90 L N 0.802 122.019 121.223 -0.009 0.000 2.628 90 L HA 0.414 4.752 4.340 -0.003 0.000 0.229 90 L C 1.619 178.499 176.870 0.017 0.000 1.137 90 L CA 0.286 55.126 54.840 0.001 0.000 0.909 90 L CB -0.056 42.000 42.059 -0.006 0.000 1.137 90 L HN 0.572 nan 8.230 nan 0.000 0.470 91 G N -0.308 108.505 108.800 0.021 0.000 2.144 91 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.218 91 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.218 91 G C 0.425 175.359 174.900 0.056 0.000 0.988 91 G CA -0.258 44.862 45.100 0.034 0.000 0.659 91 G HN 0.488 nan 8.290 nan 0.000 0.522 92 G N -0.740 108.100 108.800 0.067 0.000 2.531 92 G HA2 0.692 4.650 3.960 -0.003 0.000 0.313 92 G HA3 0.692 4.650 3.960 -0.003 0.000 0.313 92 G C -0.414 174.552 174.900 0.109 0.000 1.238 92 G CA -0.054 45.120 45.100 0.124 0.000 0.994 92 G HN 0.548 nan 8.290 nan 0.000 0.493 93 K N -0.966 119.532 120.400 0.163 0.000 2.523 93 K HA 0.440 4.758 4.320 -0.003 0.000 0.257 93 K C -0.731 175.973 176.600 0.174 0.000 0.932 93 K CA -0.546 55.816 56.287 0.125 0.000 0.812 93 K CB 1.817 34.372 32.500 0.093 0.000 1.326 93 K HN 0.447 nan 8.250 nan 0.000 0.433 94 T N 2.422 117.052 114.554 0.127 0.000 2.870 94 T HA 0.072 4.420 4.350 -0.003 0.000 0.300 94 T C 0.987 175.767 174.700 0.134 0.000 0.989 94 T CA -0.462 61.724 62.100 0.143 0.000 1.139 94 T CB 1.142 70.060 68.868 0.084 0.000 0.920 94 T HN 0.363 nan 8.240 nan 0.000 0.537 95 V N 2.640 122.655 119.914 0.168 0.000 2.490 95 V HA 0.137 4.256 4.120 -0.003 0.000 0.238 95 V C 1.352 177.526 176.094 0.133 0.000 1.056 95 V CA 0.952 63.331 62.300 0.132 0.000 1.075 95 V CB 0.019 31.921 31.823 0.132 0.000 0.746 95 V HN 1.044 nan 8.190 nan 0.000 0.479 96 T N -1.457 113.211 114.554 0.191 0.000 2.900 96 T HA 0.723 5.071 4.350 -0.003 0.000 0.295 96 T C -0.048 174.731 174.700 0.133 0.000 1.044 96 T CA -0.064 62.135 62.100 0.164 0.000 0.995 96 T CB 1.838 70.840 68.868 0.222 0.000 1.072 96 T HN 0.380 nan 8.240 nan 0.000 0.473 97 G N 0.743 109.592 108.800 0.081 0.000 2.563 97 G HA2 0.470 4.428 3.960 -0.003 0.000 0.283 97 G HA3 0.470 4.428 3.960 -0.003 0.000 0.283 97 G C -0.248 174.666 174.900 0.024 0.000 1.309 97 G CA -1.203 43.920 45.100 0.039 0.000 1.022 97 G HN 0.993 nan 8.290 nan 0.000 0.501 98 R N -0.510 119.976 120.500 -0.024 0.000 2.486 98 R HA 0.189 4.527 4.340 -0.003 0.000 0.303 98 R C -0.742 175.576 176.300 0.029 0.000 0.958 98 R CA 0.694 56.767 56.100 -0.045 0.000 1.077 98 R CB -0.256 29.946 30.300 -0.164 0.000 0.921 98 R HN 0.361 nan 8.270 nan 0.000 0.406 99 T N 7.738 122.351 114.554 0.099 0.000 2.928 99 T HA 0.332 4.681 4.350 -0.003 0.000 0.296 99 T C -2.641 172.151 174.700 0.152 0.000 1.000 99 T CA -1.432 60.743 62.100 0.125 0.000 0.989 99 T CB 2.003 70.924 68.868 0.087 0.000 1.005 99 T HN 0.457 nan 8.240 nan 0.000 0.442 100 P HA 0.323 nan 4.420 nan 0.000 0.268 100 P C -0.987 176.227 177.300 -0.144 0.000 1.204 100 P CA -0.304 62.689 63.100 -0.179 0.000 0.768 100 P CB 0.534 32.145 31.700 -0.150 0.000 0.842 101 V N 3.262 123.051 119.914 -0.208 0.000 2.577 101 V HA 0.616 4.734 4.120 -0.003 0.000 0.303 101 V C 0.893 176.946 176.094 -0.069 0.000 1.042 101 V CA 0.366 62.626 62.300 -0.068 0.000 0.872 101 V CB 0.929 32.797 31.823 0.074 0.000 0.998 101 V HN 1.008 nan 8.190 nan 0.000 0.423 102 G N 5.223 113.974 108.800 -0.082 0.000 2.582 102 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.288 102 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.288 102 G C 0.479 175.321 174.900 -0.096 0.000 1.247 102 G CA 0.752 45.807 45.100 -0.076 0.000 0.972 102 G HN 0.689 nan 8.290 nan 0.000 0.557 103 N N -0.420 118.234 118.700 -0.077 0.000 2.250 103 N HA 0.171 4.910 4.740 -0.003 0.000 0.190 103 N C 1.985 177.426 175.510 -0.114 0.000 1.116 103 N CA 0.600 53.593 53.050 -0.095 0.000 0.881 103 N CB 0.272 38.725 38.487 -0.057 0.000 1.006 103 N HN 0.376 nan 8.380 nan 0.000 0.491 104 M N -0.560 119.001 119.600 -0.065 0.000 2.414 104 M HA 0.323 4.801 4.480 -0.003 0.000 0.251 104 M C 0.897 177.140 176.300 -0.095 0.000 1.116 104 M CA 0.142 55.431 55.300 -0.019 0.000 1.056 104 M CB 0.600 33.255 32.600 0.090 0.000 1.388 104 M HN -0.026 nan 8.290 nan 0.000 0.487 105 G N -0.477 108.123 108.800 -0.334 0.000 2.561 105 G HA2 0.578 4.536 3.960 -0.003 0.000 0.310 105 G HA3 0.578 4.536 3.960 -0.003 0.000 0.310 105 G C -1.902 172.204 174.900 -1.322 0.000 1.292 105 G CA -0.621 43.976 45.100 -0.839 0.000 0.811 105 G HN 0.079 nan 8.290 nan 0.000 0.482 106 F N -0.056 119.230 119.950 -1.107 0.000 2.588 106 F HA 0.822 5.347 4.527 -0.004 0.000 0.314 106 F C 0.518 175.879 175.800 -0.731 0.000 1.069 106 F CA -0.543 57.048 58.000 -0.680 0.000 0.931 106 F CB 2.614 41.353 39.000 -0.436 0.000 1.260 106 F HN 0.736 nan 8.300 nan 0.000 0.465 107 A N 1.116 123.853 122.820 -0.138 0.000 2.423 107 A HA 1.021 5.339 4.320 -0.003 0.000 0.304 107 A C -1.333 176.185 177.584 -0.111 0.000 1.104 107 A CA -0.404 51.586 52.037 -0.078 0.000 0.757 107 A CB 1.633 20.645 19.000 0.021 0.000 1.313 107 A HN 1.309 nan 8.150 nan 0.000 0.423 108 A N -0.357 122.325 122.820 -0.230 0.000 2.610 108 A HA 0.772 5.090 4.320 -0.003 0.000 0.291 108 A C -1.986 175.369 177.584 -0.382 0.000 1.086 108 A CA -0.447 51.484 52.037 -0.177 0.000 0.677 108 A CB 0.793 19.775 19.000 -0.031 0.000 1.278 108 A HN 0.990 nan 8.150 nan 0.000 0.414 109 Y N -0.589 119.807 120.300 0.160 0.000 2.512 109 Y HA 0.712 5.261 4.550 -0.003 0.000 0.348 109 Y C -0.302 175.727 175.900 0.215 0.000 0.990 109 Y CA -0.623 57.565 58.100 0.147 0.000 1.033 109 Y CB 2.077 40.572 38.460 0.058 0.000 1.259 109 Y HN 0.816 nan 8.280 nan 0.000 0.461 110 F N -1.563 118.496 119.950 0.181 0.000 2.643 110 F HA 0.850 5.375 4.527 -0.003 0.000 0.314 110 F C -0.773 175.088 175.800 0.101 0.000 1.096 110 F CA -1.306 56.760 58.000 0.109 0.000 0.953 110 F CB 1.340 40.379 39.000 0.064 0.000 1.345 110 F HN 0.382 nan 8.300 nan 0.000 0.468 111 T N -0.431 114.198 114.554 0.126 0.000 2.829 111 T HA 0.483 4.831 4.350 -0.003 0.000 0.282 111 T C -0.558 174.266 174.700 0.207 0.000 0.990 111 T CA -0.662 61.453 62.100 0.025 0.000 1.028 111 T CB 1.313 70.211 68.868 0.049 0.000 0.951 111 T HN 0.765 nan 8.240 nan 0.000 0.460 112 D N 1.578 122.041 120.400 0.105 0.000 2.440 112 D HA 0.141 4.779 4.640 -0.003 0.000 0.269 112 D C 1.607 177.991 176.300 0.140 0.000 1.249 112 D CA -0.311 53.829 54.000 0.232 0.000 1.055 112 D CB -0.079 40.828 40.800 0.179 0.000 1.104 112 D HN 0.498 nan 8.370 nan 0.000 0.561 113 S N -1.418 114.352 115.700 0.117 0.000 2.469 113 S HA -0.144 4.325 4.470 -0.003 0.000 0.238 113 S C 0.907 175.540 174.600 0.056 0.000 0.998 113 S CA 0.586 58.832 58.200 0.076 0.000 0.957 113 S CB -0.383 62.854 63.200 0.062 0.000 0.764 113 S HN 0.504 nan 8.310 nan 0.000 0.514 114 E N 0.648 120.880 120.200 0.052 0.000 2.476 114 E HA 0.292 4.640 4.350 -0.003 0.000 0.196 114 E C 1.259 177.874 176.600 0.025 0.000 1.029 114 E CA 0.418 56.838 56.400 0.034 0.000 0.896 114 E CB 0.001 29.719 29.700 0.031 0.000 1.012 114 E HN 0.628 nan 8.360 nan 0.000 0.475 115 G N 1.854 110.670 108.800 0.027 0.000 2.159 115 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.256 115 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.256 115 G C -0.036 174.861 174.900 -0.006 0.000 0.977 115 G CA 0.140 45.249 45.100 0.014 0.000 0.652 115 G HN 0.357 nan 8.290 nan 0.000 0.531 116 N N -0.295 118.395 118.700 -0.018 0.000 2.499 116 N HA 0.471 5.209 4.740 -0.003 0.000 0.281 116 N C 0.137 175.581 175.510 -0.110 0.000 1.098 116 N CA -0.516 52.506 53.050 -0.046 0.000 0.979 116 N CB 1.967 40.431 38.487 -0.039 0.000 1.121 116 N HN 0.073 nan 8.380 nan 0.000 0.466 117 V N 2.772 122.623 119.914 -0.105 0.000 2.488 117 V HA 0.244 4.362 4.120 -0.003 0.000 0.277 117 V C 0.159 176.143 176.094 -0.184 0.000 1.046 117 V CA -0.242 61.970 62.300 -0.147 0.000 0.986 117 V CB 0.721 32.493 31.823 -0.084 0.000 0.989 117 V HN 0.353 nan 8.190 nan 0.000 0.475 118 V N 3.568 123.238 119.914 -0.406 0.000 2.876 118 V HA 0.800 4.918 4.120 -0.003 0.000 0.312 118 V C 0.524 176.491 176.094 -0.212 0.000 1.085 118 V CA -0.454 61.615 62.300 -0.384 0.000 0.945 118 V CB 2.187 33.623 31.823 -0.645 0.000 1.017 118 V HN 0.924 nan 8.190 nan 0.000 0.428 119 G N 2.091 110.934 108.800 0.071 0.000 2.434 119 G HA2 0.749 4.707 3.960 -0.003 0.000 0.330 119 G HA3 0.749 4.707 3.960 -0.003 0.000 0.330 119 G C -1.206 173.799 174.900 0.176 0.000 1.155 119 G CA -0.588 44.553 45.100 0.068 0.000 0.917 119 G HN 0.555 nan 8.290 nan 0.000 0.493 120 L N 0.437 121.709 121.223 0.082 0.000 2.354 120 L HA 0.586 4.924 4.340 -0.003 0.000 0.269 120 L C -0.874 176.071 176.870 0.124 0.000 1.005 120 L CA -0.954 53.962 54.840 0.126 0.000 0.819 120 L CB 2.756 44.861 42.059 0.077 0.000 1.311 120 L HN 0.583 nan 8.230 nan 0.000 0.423 121 W N 3.400 124.674 121.300 -0.043 0.000 2.839 121 W HA 0.433 5.092 4.660 -0.002 0.000 0.334 121 W C -1.468 175.038 176.519 -0.021 0.000 1.064 121 W CA -0.454 56.855 57.345 -0.059 0.000 1.236 121 W CB 2.141 31.545 29.460 -0.093 0.000 1.405 121 W HN 0.603 nan 8.180 nan 0.000 0.478 122 E N 4.014 123.724 120.200 -0.816 0.000 2.185 122 E HA 0.296 4.644 4.350 -0.003 0.000 0.261 122 E C -0.924 175.254 176.600 -0.703 0.000 0.879 122 E CA -0.287 55.810 56.400 -0.506 0.000 0.756 122 E CB 1.660 31.199 29.700 -0.268 0.000 1.152 122 E HN 0.183 nan 8.360 nan 0.000 0.416 123 T N 2.633 117.015 114.554 -0.287 0.000 2.870 123 T HA 0.284 4.632 4.350 -0.003 0.000 0.300 123 T C 0.079 174.765 174.700 -0.024 0.000 0.989 123 T CA -0.173 61.893 62.100 -0.057 0.000 1.139 123 T CB 1.017 69.971 68.868 0.142 0.000 0.920 123 T HN 0.548 nan 8.240 nan 0.000 0.537 124 A N 5.181 127.999 122.820 -0.004 0.000 2.492 124 A HA 0.458 4.776 4.320 -0.003 0.000 0.254 124 A C 0.614 178.225 177.584 0.046 0.000 1.091 124 A CA 0.014 52.104 52.037 0.089 0.000 0.768 124 A CB 0.133 19.166 19.000 0.054 0.000 1.028 124 A HN 0.864 nan 8.150 nan 0.000 0.498 125 R N 0.000 120.524 120.500 0.039 0.000 2.786 125 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 125 R CA 0.000 56.110 56.100 0.017 0.000 0.921 125 R CB 0.000 30.303 30.300 0.006 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535