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 3da7_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTWREADINY TSGFRNSDRI LYSSDWLIYK TTDHYQTFTK IRCAQVINTF DATA SEQUENCE DGVADYLQTY HKLPDNYITK SEAQALGWVA SKGNLADVAP GKSIGGDIFS DATA SEQUENCE NREGKLPGK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.155 176.300 -0.241 0.000 0.893 4 R CA 0.000 55.958 56.100 -0.237 0.000 0.921 4 R CB 0.000 30.125 30.300 -0.292 0.000 0.687 5 T N -1.252 113.109 114.554 -0.322 0.000 2.944 5 T HA 0.731 5.256 4.350 0.292 0.000 0.284 5 T C -0.407 174.033 174.700 -0.434 0.000 1.010 5 T CA -0.627 61.328 62.100 -0.241 0.000 1.025 5 T CB 1.542 70.306 68.868 -0.173 0.000 1.079 5 T HN 0.423 nan 8.240 nan 0.000 0.516 6 W N -0.248 120.955 121.300 -0.162 0.000 2.882 6 W HA 0.738 5.579 4.660 0.302 0.000 0.345 6 W C 0.284 176.671 176.519 -0.219 0.000 1.125 6 W CA -1.037 56.204 57.345 -0.173 0.000 1.167 6 W CB 2.041 31.519 29.460 0.030 0.000 1.431 6 W HN 0.593 nan 8.180 nan 0.000 0.543 7 R N 0.899 121.293 120.500 -0.177 0.000 2.799 7 R HA 0.491 5.006 4.340 0.292 0.000 0.270 7 R C -1.099 174.982 176.300 -0.366 0.000 1.010 7 R CA -1.176 54.714 56.100 -0.351 0.000 0.916 7 R CB 2.794 32.673 30.300 -0.702 0.000 1.228 7 R HN 0.636 nan 8.270 nan 0.000 0.469 8 E N 0.389 120.513 120.200 -0.127 0.000 2.343 8 E HA 0.781 5.306 4.350 0.292 0.000 0.270 8 E C -1.675 174.998 176.600 0.120 0.000 0.895 8 E CA -1.159 55.242 56.400 0.001 0.000 0.767 8 E CB 2.361 32.046 29.700 -0.025 0.000 1.248 8 E HN 0.572 nan 8.360 nan 0.000 0.440 9 A N 2.189 125.094 122.820 0.142 0.000 2.475 9 A HA 0.502 4.997 4.320 0.292 0.000 0.301 9 A C -1.340 176.319 177.584 0.124 0.000 1.059 9 A CA -0.934 51.123 52.037 0.034 0.000 0.710 9 A CB 1.419 20.191 19.000 -0.380 0.000 1.288 9 A HN 0.653 nan 8.150 nan 0.000 0.408 10 D N 0.989 121.504 120.400 0.191 0.000 2.372 10 D HA 0.438 5.253 4.640 0.292 0.000 0.243 10 D C 0.016 176.419 176.300 0.171 0.000 1.121 10 D CA 0.535 54.632 54.000 0.162 0.000 0.898 10 D CB 0.616 41.473 40.800 0.095 0.000 1.202 10 D HN 0.292 nan 8.370 nan 0.000 0.428 11 I N 1.976 122.566 120.570 0.033 0.000 2.603 11 I HA 0.191 4.536 4.170 0.292 0.000 0.300 11 I C 0.402 176.446 176.117 -0.122 0.000 1.017 11 I CA -0.594 60.609 61.300 -0.161 0.000 1.098 11 I CB 1.558 39.136 38.000 -0.703 0.000 1.279 11 I HN 0.365 nan 8.210 nan 0.000 0.437 12 N N 2.509 121.122 118.700 -0.145 0.000 2.741 12 N HA -0.290 4.625 4.740 0.292 0.000 0.250 12 N C -0.658 174.850 175.510 -0.003 0.000 1.115 12 N CA 0.744 53.742 53.050 -0.086 0.000 0.724 12 N CB -1.664 36.771 38.487 -0.086 0.000 1.090 12 N HN 0.620 nan 8.380 nan 0.000 0.558 13 Y N 0.507 120.753 120.300 -0.089 0.000 2.327 13 Y HA 0.407 5.140 4.550 0.305 0.000 0.336 13 Y C 1.444 177.289 175.900 -0.091 0.000 1.035 13 Y CA 0.499 58.558 58.100 -0.069 0.000 1.165 13 Y CB 0.940 39.364 38.460 -0.060 0.000 1.181 13 Y HN 0.048 nan 8.280 nan 0.000 0.494 14 T N 2.185 116.243 114.554 -0.826 0.000 3.238 14 T HA 0.202 4.727 4.350 0.292 0.000 0.242 14 T C -0.248 173.963 174.700 -0.815 0.000 0.980 14 T CA 0.513 62.246 62.100 -0.611 0.000 1.235 14 T CB -0.074 68.595 68.868 -0.332 0.000 1.069 14 T HN 0.578 nan 8.240 nan 0.000 0.407 15 S N -0.766 114.444 115.700 -0.816 0.000 2.643 15 S HA 0.682 5.327 4.470 0.292 0.000 0.270 15 S C 0.139 174.557 174.600 -0.304 0.000 1.166 15 S CA 0.025 57.926 58.200 -0.498 0.000 0.815 15 S CB 1.376 64.429 63.200 -0.246 0.000 1.139 15 S HN 1.267 nan 8.310 nan 0.000 0.472 16 G N 0.491 109.219 108.800 -0.121 0.000 2.499 16 G HA2 -0.045 4.090 3.960 0.292 0.000 0.232 16 G HA3 -0.045 4.090 3.960 0.292 0.000 0.232 16 G C -0.641 174.238 174.900 -0.034 0.000 1.251 16 G CA -0.211 44.780 45.100 -0.181 0.000 0.917 16 G HN 1.156 nan 8.290 nan 0.000 0.580 17 F N 1.896 121.959 119.950 0.188 0.000 2.450 17 F HA 0.564 5.263 4.527 0.287 0.000 0.339 17 F C 1.795 177.775 175.800 0.300 0.000 1.146 17 F CA -0.029 58.101 58.000 0.217 0.000 1.267 17 F CB 0.416 39.487 39.000 0.118 0.000 1.178 17 F HN 0.493 nan 8.300 nan 0.000 0.585 18 R N 1.217 121.996 120.500 0.465 0.000 2.738 18 R HA 0.130 4.645 4.340 0.292 0.000 0.268 18 R C 0.024 176.469 176.300 0.241 0.000 1.062 18 R CA -0.365 55.927 56.100 0.321 0.000 1.158 18 R CB 0.287 30.709 30.300 0.203 0.000 1.046 18 R HN 0.783 nan 8.270 nan 0.000 0.493 19 N N -1.655 117.162 118.700 0.195 0.000 2.813 19 N HA 0.088 5.004 4.740 0.292 0.000 0.320 19 N C -0.010 175.519 175.510 0.031 0.000 1.315 19 N CA -0.691 52.423 53.050 0.107 0.000 0.871 19 N CB 0.611 39.173 38.487 0.125 0.000 1.241 19 N HN 0.410 nan 8.380 nan 0.000 0.602 20 S N -2.792 112.910 115.700 0.004 0.000 2.556 20 S HA 0.182 4.828 4.470 0.292 0.000 0.216 20 S C -0.625 173.983 174.600 0.014 0.000 0.970 20 S CA -0.440 57.746 58.200 -0.024 0.000 0.912 20 S CB -0.510 62.663 63.200 -0.046 0.000 0.790 20 S HN 0.500 nan 8.310 nan 0.000 0.504 21 D N 2.679 123.122 120.400 0.072 0.000 2.264 21 D HA 0.504 5.319 4.640 0.292 0.000 0.250 21 D C 0.165 176.546 176.300 0.135 0.000 1.113 21 D CA -0.063 54.039 54.000 0.170 0.000 0.871 21 D CB 0.772 41.716 40.800 0.240 0.000 1.167 21 D HN 0.144 nan 8.370 nan 0.000 0.447 22 R N 1.422 122.043 120.500 0.202 0.000 2.698 22 R HA 0.533 5.048 4.340 0.292 0.000 0.275 22 R C -0.765 175.752 176.300 0.363 0.000 1.001 22 R CA -0.853 55.349 56.100 0.170 0.000 0.896 22 R CB 2.063 32.350 30.300 -0.021 0.000 1.218 22 R HN 0.445 nan 8.270 nan 0.000 0.462 23 I N 2.325 123.085 120.570 0.317 0.000 2.412 23 I HA 0.363 4.709 4.170 0.292 0.000 0.296 23 I C -1.035 175.274 176.117 0.320 0.000 0.987 23 I CA -0.881 60.646 61.300 0.378 0.000 1.180 23 I CB 0.960 39.172 38.000 0.353 0.000 1.340 23 I HN 0.234 nan 8.210 nan 0.000 0.455 24 L N 8.555 129.986 121.223 0.347 0.000 2.356 24 L HA 0.459 4.974 4.340 0.292 0.000 0.277 24 L C -1.035 176.197 176.870 0.603 0.000 0.996 24 L CA -0.698 54.305 54.840 0.272 0.000 0.822 24 L CB 0.959 42.979 42.059 -0.064 0.000 1.256 24 L HN 0.567 nan 8.230 nan 0.000 0.413 25 Y N 0.187 120.740 120.300 0.422 0.000 2.477 25 Y HA 0.775 5.501 4.550 0.294 0.000 0.347 25 Y C 0.091 175.923 175.900 -0.113 0.000 0.981 25 Y CA -1.328 56.922 58.100 0.249 0.000 1.033 25 Y CB 1.395 39.952 38.460 0.161 0.000 1.245 25 Y HN 0.578 nan 8.280 nan 0.000 0.455 26 S N 0.407 115.753 115.700 -0.591 0.000 2.745 26 S HA 0.381 5.026 4.470 0.292 0.000 0.292 26 S C 0.756 174.740 174.600 -1.027 0.000 1.133 26 S CA -0.161 57.330 58.200 -1.183 0.000 0.998 26 S CB 1.140 63.295 63.200 -1.741 0.000 1.087 26 S HN 1.007 nan 8.310 nan 0.000 0.551 27 S N -0.169 114.988 115.700 -0.906 0.000 2.481 27 S HA -0.060 4.585 4.470 0.292 0.000 0.231 27 S C 0.665 174.797 174.600 -0.780 0.000 0.996 27 S CA 0.730 58.442 58.200 -0.813 0.000 0.942 27 S CB -0.693 62.220 63.200 -0.477 0.000 0.768 27 S HN 0.878 nan 8.310 nan 0.000 0.520 28 D N -0.857 119.169 120.400 -0.624 0.000 2.501 28 D HA 0.058 4.873 4.640 0.292 0.000 0.226 28 D C -0.493 175.728 176.300 -0.132 0.000 1.198 28 D CA -0.780 53.048 54.000 -0.287 0.000 0.830 28 D CB -1.223 39.484 40.800 -0.155 0.000 1.014 28 D HN 0.527 nan 8.370 nan 0.000 0.496 29 W N -0.154 121.043 121.300 -0.172 0.000 4.706 29 W HA -0.222 4.615 4.660 0.295 0.000 0.366 29 W C -0.631 175.871 176.519 -0.028 0.000 1.382 29 W CA -0.551 56.732 57.345 -0.103 0.000 0.832 29 W CB -2.127 27.245 29.460 -0.146 0.000 2.504 29 W HN 0.023 nan 8.180 nan 0.000 1.403 30 L N 1.197 122.434 121.223 0.023 0.000 2.426 30 L HA 0.481 4.996 4.340 0.292 0.000 0.271 30 L C 0.802 177.865 176.870 0.323 0.000 1.169 30 L CA -0.541 54.398 54.840 0.165 0.000 0.836 30 L CB 0.285 42.471 42.059 0.212 0.000 1.112 30 L HN 0.023 nan 8.230 nan 0.000 0.465 31 I N 3.021 123.804 120.570 0.355 0.000 2.534 31 I HA 0.344 4.690 4.170 0.292 0.000 0.288 31 I C -1.159 175.132 176.117 0.289 0.000 1.077 31 I CA -0.676 60.875 61.300 0.418 0.000 1.051 31 I CB 1.826 40.013 38.000 0.311 0.000 1.234 31 I HN 0.363 nan 8.210 nan 0.000 0.425 32 Y N 4.358 124.838 120.300 0.300 0.000 2.633 32 Y HA 0.602 5.329 4.550 0.293 0.000 0.339 32 Y C -0.311 175.706 175.900 0.196 0.000 1.045 32 Y CA -0.877 57.343 58.100 0.200 0.000 1.098 32 Y CB 2.188 40.723 38.460 0.124 0.000 1.296 32 Y HN 0.415 nan 8.280 nan 0.000 0.494 33 K N -0.276 120.294 120.400 0.282 0.000 2.477 33 K HA 0.760 5.255 4.320 0.292 0.000 0.255 33 K C -1.633 174.980 176.600 0.022 0.000 0.952 33 K CA -0.767 55.574 56.287 0.090 0.000 0.826 33 K CB 2.483 34.736 32.500 -0.411 0.000 1.331 33 K HN 0.614 nan 8.250 nan 0.000 0.437 34 T N 0.110 114.628 114.554 -0.060 0.000 2.893 34 T HA 0.341 4.867 4.350 0.292 0.000 0.293 34 T C -0.013 174.598 174.700 -0.148 0.000 1.027 34 T CA -0.307 61.644 62.100 -0.250 0.000 0.988 34 T CB 1.428 69.950 68.868 -0.577 0.000 1.043 34 T HN 0.770 nan 8.240 nan 0.000 0.461 35 T N -0.302 114.163 114.554 -0.148 0.000 3.091 35 T HA 0.248 4.773 4.350 0.292 0.000 0.277 35 T C 0.092 174.763 174.700 -0.048 0.000 0.996 35 T CA -0.092 61.990 62.100 -0.030 0.000 0.897 35 T CB -0.061 68.797 68.868 -0.016 0.000 1.109 35 T HN 0.620 nan 8.240 nan 0.000 0.534 36 D N 0.150 120.484 120.400 -0.109 0.000 2.804 36 D HA 0.111 4.926 4.640 0.292 0.000 0.308 36 D C 0.163 176.439 176.300 -0.040 0.000 1.371 36 D CA -0.705 53.256 54.000 -0.065 0.000 0.823 36 D CB -1.337 39.420 40.800 -0.072 0.000 1.126 36 D HN 0.534 nan 8.370 nan 0.000 0.467 37 H N 0.806 119.721 119.070 -0.258 0.000 2.672 37 H HA -0.294 4.462 4.556 0.334 0.000 0.325 37 H C -0.537 174.655 175.328 -0.227 0.000 1.158 37 H CA 0.831 56.683 56.048 -0.326 0.000 1.134 37 H CB -1.262 28.446 29.762 -0.089 0.000 1.553 37 H HN 0.473 nan 8.280 nan 0.000 0.419 38 Y N -3.003 117.124 120.300 -0.288 0.000 4.929 38 Y HA -0.394 4.222 4.550 0.110 0.000 0.253 38 Y C 1.898 177.539 175.900 -0.433 0.000 0.946 38 Y CA 1.159 58.973 58.100 -0.476 0.000 1.905 38 Y CB -1.583 36.815 38.460 -0.104 0.000 1.400 38 Y HN 0.420 nan 8.280 nan 0.000 0.531 39 Q N 0.929 120.612 119.800 -0.196 0.000 2.020 39 Q HA -0.056 4.459 4.340 0.292 0.000 0.202 39 Q C 1.204 177.102 176.000 -0.170 0.000 0.982 39 Q CA 2.156 57.893 55.803 -0.111 0.000 0.838 39 Q CB -0.075 28.627 28.738 -0.061 0.000 0.899 39 Q HN 0.636 nan 8.270 nan 0.000 0.423 40 T N -2.524 111.847 114.554 -0.305 0.000 2.906 40 T HA 0.671 5.196 4.350 0.292 0.000 0.295 40 T C -0.633 173.794 174.700 -0.455 0.000 1.061 40 T CA -0.797 61.167 62.100 -0.227 0.000 1.000 40 T CB 1.293 70.111 68.868 -0.084 0.000 1.103 40 T HN -0.062 nan 8.240 nan 0.000 0.486 41 F N 0.111 120.073 119.950 0.021 0.000 2.563 41 F HA 0.681 5.368 4.527 0.265 0.000 0.316 41 F C 0.485 176.373 175.800 0.147 0.000 1.076 41 F CA -0.727 57.312 58.000 0.064 0.000 0.921 41 F CB 2.886 41.892 39.000 0.011 0.000 1.209 41 F HN 0.611 nan 8.300 nan 0.000 0.462 42 T N 1.937 116.685 114.554 0.324 0.000 2.861 42 T HA 0.403 4.928 4.350 0.292 0.000 0.287 42 T C -0.891 173.835 174.700 0.044 0.000 1.003 42 T CA -1.104 61.100 62.100 0.174 0.000 0.977 42 T CB 1.406 70.281 68.868 0.013 0.000 0.996 42 T HN 0.194 nan 8.240 nan 0.000 0.448 43 K N 2.474 122.732 120.400 -0.236 0.000 2.368 43 K HA 0.294 4.790 4.320 0.292 0.000 0.282 43 K C 0.077 176.512 176.600 -0.275 0.000 1.035 43 K CA -0.615 55.264 56.287 -0.681 0.000 0.973 43 K CB -0.009 32.113 32.500 -0.630 0.000 0.957 43 K HN 0.392 nan 8.250 nan 0.000 0.474 44 I N 4.120 124.572 120.570 -0.196 0.000 2.578 44 I HA -0.038 4.307 4.170 0.292 0.000 0.286 44 I C 0.843 176.926 176.117 -0.056 0.000 1.126 44 I CA 0.392 61.657 61.300 -0.057 0.000 1.380 44 I CB -0.630 37.397 38.000 0.044 0.000 1.408 44 I HN 0.592 nan 8.210 nan 0.000 0.532 45 R N 6.434 126.909 120.500 -0.041 0.000 2.402 45 R HA 0.340 4.855 4.340 0.292 0.000 0.290 45 R C -0.725 175.575 176.300 -0.000 0.000 1.321 45 R CA -0.423 55.663 56.100 -0.023 0.000 1.283 45 R CB 0.544 30.824 30.300 -0.034 0.000 1.111 45 R HN 0.544 nan 8.270 nan 0.000 0.578 46 C N 1.998 121.307 119.300 0.014 0.000 2.553 46 C HA 0.839 5.474 4.460 0.292 0.000 0.345 46 C C 0.970 175.972 174.990 0.019 0.000 1.369 46 C CA 0.875 59.907 59.018 0.025 0.000 2.447 46 C CB 1.002 28.765 27.740 0.038 0.000 2.358 46 C HN 1.028 nan 8.230 nan 0.000 0.676 47 A N 0.798 123.631 122.820 0.022 0.000 2.526 47 A HA 0.369 4.864 4.320 0.292 0.000 0.127 47 A C -1.021 176.576 177.584 0.022 0.000 1.505 47 A CA -0.151 51.897 52.037 0.019 0.000 2.747 47 A CB -0.310 18.701 19.000 0.019 0.000 2.990 47 A HN 0.767 nan 8.150 nan 0.000 1.270 48 Q N 0.569 120.385 119.800 0.026 0.000 2.256 48 Q HA 0.571 5.086 4.340 0.292 0.000 0.257 48 Q C -1.372 174.651 176.000 0.038 0.000 0.936 48 Q CA -0.581 55.239 55.803 0.028 0.000 0.903 48 Q CB 1.748 30.501 28.738 0.024 0.000 1.263 48 Q HN 0.471 nan 8.270 nan 0.000 0.440 49 V N 7.123 127.061 119.914 0.041 0.000 2.242 49 V HA -0.005 4.290 4.120 0.292 0.000 0.242 49 V C 0.811 176.935 176.094 0.050 0.000 1.240 49 V CA 0.758 63.089 62.300 0.053 0.000 1.211 49 V CB -0.675 31.181 31.823 0.055 0.000 1.338 49 V HN 0.807 nan 8.190 nan 0.000 0.499 50 I N 2.310 122.913 120.570 0.055 0.000 2.729 50 I HA 0.108 4.453 4.170 0.292 0.000 0.256 50 I C 1.375 177.526 176.117 0.057 0.000 1.115 50 I CA 0.386 61.716 61.300 0.049 0.000 1.446 50 I CB 0.204 38.231 38.000 0.045 0.000 1.176 50 I HN 0.692 nan 8.210 nan 0.000 0.446 51 N N 0.240 118.989 118.700 0.082 0.000 2.563 51 N HA 0.039 4.955 4.740 0.292 0.000 0.288 51 N C 0.813 176.378 175.510 0.091 0.000 1.246 51 N CA 0.468 53.574 53.050 0.093 0.000 0.946 51 N CB 1.217 39.790 38.487 0.144 0.000 1.213 51 N HN 0.007 nan 8.380 nan 0.000 0.578 52 T N -2.113 112.465 114.554 0.040 0.000 2.985 52 T HA -0.001 4.524 4.350 0.292 0.000 0.266 52 T C 1.567 176.250 174.700 -0.028 0.000 1.076 52 T CA 0.633 62.715 62.100 -0.030 0.000 1.135 52 T CB -0.566 68.231 68.868 -0.118 0.000 0.890 52 T HN 0.359 nan 8.240 nan 0.000 0.480 53 F N 2.654 122.645 119.950 0.068 0.000 2.095 53 F HA -0.021 4.674 4.527 0.280 0.000 0.298 53 F C 2.437 178.284 175.800 0.079 0.000 1.104 53 F CA 1.567 59.614 58.000 0.079 0.000 1.232 53 F CB -0.588 38.453 39.000 0.068 0.000 0.987 53 F HN 0.168 nan 8.300 nan 0.000 0.475 54 D N -0.212 120.345 120.400 0.262 0.000 2.097 54 D HA -0.137 4.678 4.640 0.292 0.000 0.195 54 D C 2.526 178.909 176.300 0.139 0.000 0.989 54 D CA 1.543 55.643 54.000 0.167 0.000 0.827 54 D CB -1.040 39.836 40.800 0.125 0.000 0.966 54 D HN 0.355 nan 8.370 nan 0.000 0.456 55 G N 0.880 109.752 108.800 0.120 0.000 2.446 55 G HA2 -0.227 3.908 3.960 0.292 0.000 0.217 55 G HA3 -0.227 3.908 3.960 0.292 0.000 0.217 55 G C 1.866 176.853 174.900 0.145 0.000 1.168 55 G CA 0.962 46.129 45.100 0.111 0.000 0.771 55 G HN 0.258 nan 8.290 nan 0.000 0.551 56 V N 1.247 121.239 119.914 0.130 0.000 2.488 56 V HA 0.027 4.322 4.120 0.292 0.000 0.246 56 V C 3.242 179.437 176.094 0.167 0.000 1.046 56 V CA 1.671 64.053 62.300 0.138 0.000 1.053 56 V CB -0.534 31.348 31.823 0.099 0.000 0.679 56 V HN 0.476 nan 8.190 nan 0.000 0.458 57 A N 0.188 123.109 122.820 0.168 0.000 1.933 57 A HA -0.276 4.219 4.320 0.292 0.000 0.218 57 A C 2.032 179.702 177.584 0.142 0.000 1.175 57 A CA 2.139 54.275 52.037 0.165 0.000 0.628 57 A CB -0.581 18.525 19.000 0.176 0.000 0.814 57 A HN 0.551 nan 8.150 nan 0.000 0.444 58 D N -2.375 118.106 120.400 0.136 0.000 2.224 58 D HA -0.119 4.696 4.640 0.292 0.000 0.205 58 D C 1.573 177.940 176.300 0.111 0.000 0.965 58 D CA 0.851 54.908 54.000 0.094 0.000 0.852 58 D CB -0.218 40.630 40.800 0.081 0.000 0.947 58 D HN 0.513 nan 8.370 nan 0.000 0.494 59 Y N 0.573 120.922 120.300 0.081 0.000 2.163 59 Y HA -0.057 4.669 4.550 0.293 0.000 0.288 59 Y C 1.981 177.954 175.900 0.121 0.000 1.136 59 Y CA 1.389 59.584 58.100 0.159 0.000 1.147 59 Y CB -0.266 38.279 38.460 0.141 0.000 0.987 59 Y HN -0.040 nan 8.280 nan 0.000 0.509 60 L N -0.115 121.262 121.223 0.256 0.000 2.042 60 L HA -0.282 4.233 4.340 0.292 0.000 0.210 60 L C 2.498 179.295 176.870 -0.122 0.000 1.076 60 L CA 1.361 56.263 54.840 0.102 0.000 0.749 60 L CB -0.533 41.579 42.059 0.088 0.000 0.893 60 L HN 0.276 nan 8.230 nan 0.000 0.432 61 Q N -0.865 118.893 119.800 -0.071 0.000 2.172 61 Q HA -0.113 4.402 4.340 0.292 0.000 0.200 61 Q C 2.199 178.060 176.000 -0.231 0.000 0.964 61 Q CA 1.737 57.455 55.803 -0.141 0.000 0.855 61 Q CB -0.326 28.385 28.738 -0.045 0.000 0.918 61 Q HN 0.502 nan 8.270 nan 0.000 0.444 62 T N -0.465 113.898 114.554 -0.319 0.000 2.894 62 T HA -0.032 4.493 4.350 0.292 0.000 0.258 62 T C 1.059 175.264 174.700 -0.825 0.000 1.043 62 T CA 0.966 62.704 62.100 -0.604 0.000 1.141 62 T CB -0.103 68.311 68.868 -0.757 0.000 0.873 62 T HN 0.262 nan 8.240 nan 0.000 0.449 63 Y N -0.568 119.463 120.300 -0.447 0.000 2.444 63 Y HA 0.344 5.068 4.550 0.291 0.000 0.252 63 Y C 0.687 176.451 175.900 -0.225 0.000 1.091 63 Y CA -0.677 57.179 58.100 -0.406 0.000 1.276 63 Y CB -0.046 38.080 38.460 -0.557 0.000 1.170 63 Y HN 0.338 nan 8.280 nan 0.000 0.517 64 H N 0.751 119.594 119.070 -0.379 0.000 2.886 64 H HA -0.165 4.567 4.556 0.294 0.000 0.294 64 H C -0.225 175.161 175.328 0.098 0.000 1.246 64 H CA 0.743 56.448 56.048 -0.572 0.000 1.142 64 H CB -1.210 28.249 29.762 -0.505 0.000 1.358 64 H HN 0.439 nan 8.280 nan 0.000 0.406 65 K N -0.697 119.867 120.400 0.273 0.000 2.642 65 K HA 0.470 4.965 4.320 0.292 0.000 0.290 65 K C -1.142 175.626 176.600 0.279 0.000 1.006 65 K CA -1.033 55.441 56.287 0.311 0.000 0.869 65 K CB 1.432 34.098 32.500 0.277 0.000 1.499 65 K HN 0.003 nan 8.250 nan 0.000 0.403 66 L N 1.622 122.924 121.223 0.131 0.000 2.417 66 L HA 0.325 4.840 4.340 0.292 0.000 0.268 66 L C -1.945 174.917 176.870 -0.013 0.000 1.158 66 L CA -1.869 52.962 54.840 -0.015 0.000 0.819 66 L CB 0.416 42.380 42.059 -0.159 0.000 1.112 66 L HN 0.550 nan 8.230 nan 0.000 0.458 67 P HA -0.068 nan 4.420 nan 0.000 0.271 67 P C -0.181 177.050 177.300 -0.115 0.000 1.233 67 P CA -0.063 62.670 63.100 -0.613 0.000 0.795 67 P CB 0.437 31.800 31.700 -0.561 0.000 0.936 68 D N -0.024 120.289 120.400 -0.145 0.000 2.347 68 D HA -0.091 4.724 4.640 0.292 0.000 0.215 68 D C 1.050 177.306 176.300 -0.074 0.000 0.976 68 D CA 0.681 54.647 54.000 -0.057 0.000 0.884 68 D CB -0.455 40.311 40.800 -0.057 0.000 0.915 68 D HN 0.491 nan 8.370 nan 0.000 0.526 69 N N 0.236 118.836 118.700 -0.166 0.000 2.501 69 N HA -0.152 4.763 4.740 0.292 0.000 0.195 69 N C -0.379 174.910 175.510 -0.368 0.000 1.213 69 N CA 0.093 52.980 53.050 -0.272 0.000 0.864 69 N CB -0.267 38.002 38.487 -0.364 0.000 0.999 69 N HN 0.149 nan 8.380 nan 0.000 0.454 70 Y N 1.115 121.369 120.300 -0.078 0.000 2.377 70 Y HA 0.542 5.264 4.550 0.287 0.000 0.339 70 Y C 0.526 176.394 175.900 -0.053 0.000 1.011 70 Y CA -1.185 56.876 58.100 -0.064 0.000 1.093 70 Y CB 1.541 39.976 38.460 -0.040 0.000 1.201 70 Y HN -0.029 nan 8.280 nan 0.000 0.455 71 I N -0.687 119.939 120.570 0.094 0.000 2.730 71 I HA 0.691 5.036 4.170 0.292 0.000 0.298 71 I C 0.007 176.137 176.117 0.021 0.000 1.089 71 I CA -1.124 60.197 61.300 0.035 0.000 1.041 71 I CB 2.151 40.133 38.000 -0.029 0.000 1.235 71 I HN 0.575 nan 8.210 nan 0.000 0.423 72 T N 0.780 115.355 114.554 0.035 0.000 2.701 72 T HA 0.252 4.777 4.350 0.292 0.000 0.303 72 T C 0.785 175.491 174.700 0.009 0.000 1.030 72 T CA -0.210 61.913 62.100 0.038 0.000 1.010 72 T CB 0.947 69.851 68.868 0.060 0.000 1.007 72 T HN 0.796 nan 8.240 nan 0.000 0.532 73 K N 0.251 120.686 120.400 0.059 0.000 2.057 73 K HA -0.075 4.420 4.320 0.292 0.000 0.206 73 K C 2.843 179.561 176.600 0.196 0.000 1.050 73 K CA 1.400 57.773 56.287 0.143 0.000 0.935 73 K CB -0.306 32.347 32.500 0.255 0.000 0.715 73 K HN 0.761 nan 8.250 nan 0.000 0.439 74 S N 0.932 116.715 115.700 0.138 0.000 2.423 74 S HA -0.142 4.503 4.470 0.292 0.000 0.231 74 S C 1.747 176.410 174.600 0.106 0.000 1.014 74 S CA 1.033 59.307 58.200 0.123 0.000 0.965 74 S CB -0.161 63.092 63.200 0.088 0.000 0.785 74 S HN 0.277 nan 8.310 nan 0.000 0.495 75 E N 1.689 121.936 120.200 0.079 0.000 2.072 75 E HA 0.090 4.616 4.350 0.292 0.000 0.190 75 E C 2.432 179.069 176.600 0.061 0.000 0.982 75 E CA 0.910 57.345 56.400 0.057 0.000 0.803 75 E CB -0.395 29.326 29.700 0.035 0.000 0.755 75 E HN 0.687 nan 8.360 nan 0.000 0.453 76 A N 1.106 123.954 122.820 0.047 0.000 1.902 76 A HA -0.252 4.243 4.320 0.292 0.000 0.217 76 A C 2.045 179.787 177.584 0.263 0.000 1.181 76 A CA 1.389 53.450 52.037 0.041 0.000 0.623 76 A CB -0.404 18.435 19.000 -0.268 0.000 0.818 76 A HN 0.162 nan 8.150 nan 0.000 0.443 77 Q N -0.650 119.352 119.800 0.337 0.000 2.084 77 Q HA -0.076 4.439 4.340 0.292 0.000 0.202 77 Q C 2.390 178.489 176.000 0.165 0.000 0.978 77 Q CA 1.284 57.259 55.803 0.286 0.000 0.844 77 Q CB -0.426 28.445 28.738 0.223 0.000 0.898 77 Q HN 0.673 nan 8.270 nan 0.000 0.426 78 A N 0.811 123.706 122.820 0.125 0.000 2.032 78 A HA -0.171 4.324 4.320 0.292 0.000 0.221 78 A C 1.779 179.411 177.584 0.079 0.000 1.165 78 A CA 1.236 53.324 52.037 0.085 0.000 0.645 78 A CB -0.513 18.528 19.000 0.068 0.000 0.807 78 A HN 0.328 nan 8.150 nan 0.000 0.453 79 L N -1.400 119.880 121.223 0.096 0.000 2.628 79 L HA 0.287 4.802 4.340 0.292 0.000 0.229 79 L C 1.354 178.287 176.870 0.105 0.000 1.137 79 L CA 0.386 55.276 54.840 0.084 0.000 0.909 79 L CB -0.127 41.974 42.059 0.070 0.000 1.137 79 L HN 0.543 nan 8.230 nan 0.000 0.470 80 G N -0.559 108.315 108.800 0.124 0.000 2.171 80 G HA2 -0.296 3.839 3.960 0.292 0.000 0.238 80 G HA3 -0.296 3.839 3.960 0.292 0.000 0.238 80 G C -0.287 174.717 174.900 0.174 0.000 1.039 80 G CA -0.360 44.809 45.100 0.115 0.000 0.759 80 G HN 0.357 nan 8.290 nan 0.000 0.501 81 W N 0.797 122.109 121.300 0.020 0.000 2.253 81 W HA 0.524 5.335 4.660 0.253 0.000 0.322 81 W C -0.194 176.342 176.519 0.029 0.000 1.342 81 W CA -0.618 56.740 57.345 0.022 0.000 1.218 81 W CB 0.936 30.407 29.460 0.018 0.000 1.205 81 W HN 0.395 nan 8.180 nan 0.000 0.551 82 V N 9.003 128.710 119.914 -0.345 0.000 2.357 82 V HA 0.323 4.619 4.120 0.292 0.000 0.281 82 V C 0.955 176.711 176.094 -0.564 0.000 1.015 82 V CA -0.196 61.821 62.300 -0.472 0.000 0.827 82 V CB 0.271 31.995 31.823 -0.164 0.000 1.018 82 V HN 0.853 nan 8.190 nan 0.000 0.432 83 A N 3.612 125.873 122.820 -0.932 0.000 1.908 83 A HA -0.120 4.375 4.320 0.292 0.000 0.218 83 A C 2.294 179.893 177.584 0.025 0.000 1.181 83 A CA 2.413 54.193 52.037 -0.429 0.000 0.627 83 A CB -0.395 18.322 19.000 -0.472 0.000 0.818 83 A HN 0.777 nan 8.150 nan 0.000 0.445 84 S N 0.303 115.978 115.700 -0.042 0.000 2.372 84 S HA -0.264 4.381 4.470 0.292 0.000 0.227 84 S C 1.902 176.682 174.600 0.300 0.000 1.044 84 S CA 1.895 60.145 58.200 0.085 0.000 1.050 84 S CB -0.353 62.846 63.200 -0.002 0.000 0.901 84 S HN 0.666 nan 8.310 nan 0.000 0.447 85 K N 0.523 121.016 120.400 0.154 0.000 2.057 85 K HA 0.087 4.582 4.320 0.292 0.000 0.206 85 K C 1.279 177.879 176.600 0.001 0.000 1.050 85 K CA 0.702 57.066 56.287 0.128 0.000 0.935 85 K CB -0.377 32.143 32.500 0.033 0.000 0.715 85 K HN 0.527 nan 8.250 nan 0.000 0.439 86 G N 2.533 111.356 108.800 0.038 0.000 2.203 86 G HA2 -0.174 3.961 3.960 0.292 0.000 0.231 86 G HA3 -0.174 3.961 3.960 0.292 0.000 0.231 86 G C -0.135 174.766 174.900 0.000 0.000 1.058 86 G CA 0.296 45.345 45.100 -0.084 0.000 0.781 86 G HN 0.431 nan 8.290 nan 0.000 0.496 87 N N -0.140 118.645 118.700 0.143 0.000 2.279 87 N HA 0.238 5.153 4.740 0.292 0.000 0.226 87 N C 1.657 177.306 175.510 0.231 0.000 1.126 87 N CA 0.116 53.246 53.050 0.133 0.000 0.846 87 N CB 0.285 38.833 38.487 0.102 0.000 1.050 87 N HN 0.455 nan 8.380 nan 0.000 0.502 88 L N 0.943 122.362 121.223 0.327 0.000 2.042 88 L HA 0.060 4.575 4.340 0.292 0.000 0.210 88 L C 2.112 179.049 176.870 0.112 0.000 1.076 88 L CA 1.720 56.665 54.840 0.176 0.000 0.749 88 L CB -0.875 41.150 42.059 -0.057 0.000 0.893 88 L HN 0.285 nan 8.230 nan 0.000 0.432 89 A N -1.380 121.522 122.820 0.137 0.000 2.216 89 A HA -0.136 4.359 4.320 0.292 0.000 0.214 89 A C 1.756 179.356 177.584 0.027 0.000 1.160 89 A CA 1.512 53.581 52.037 0.053 0.000 0.725 89 A CB -0.619 18.374 19.000 -0.011 0.000 0.784 89 A HN 0.560 nan 8.150 nan 0.000 0.472 90 D N -0.484 119.946 120.400 0.050 0.000 2.214 90 D HA -0.049 4.767 4.640 0.292 0.000 0.217 90 D C 2.226 178.550 176.300 0.041 0.000 0.973 90 D CA 1.893 55.916 54.000 0.038 0.000 0.880 90 D CB -0.418 40.409 40.800 0.046 0.000 1.031 90 D HN 0.413 nan 8.370 nan 0.000 0.468 91 V N -1.366 118.587 119.914 0.065 0.000 3.129 91 V HA 0.423 4.718 4.120 0.292 0.000 0.259 91 V C 0.818 176.931 176.094 0.032 0.000 1.116 91 V CA 0.858 63.194 62.300 0.060 0.000 1.127 91 V CB -0.276 31.608 31.823 0.103 0.000 0.742 91 V HN 0.118 nan 8.190 nan 0.000 0.474 92 A N 0.841 123.669 122.820 0.015 0.000 3.156 92 A HA 0.726 5.221 4.320 0.292 0.000 0.311 92 A C -3.015 174.556 177.584 -0.021 0.000 1.129 92 A CA -1.148 50.880 52.037 -0.016 0.000 0.809 92 A CB 0.297 19.267 19.000 -0.051 0.000 1.257 92 A HN 0.346 nan 8.150 nan 0.000 0.491 93 P HA 0.316 nan 4.420 nan 0.000 0.264 93 P C 1.223 178.498 177.300 -0.042 0.000 1.193 93 P CA 1.971 65.056 63.100 -0.025 0.000 0.763 93 P CB 0.892 32.577 31.700 -0.025 0.000 0.810 94 G N 1.101 109.871 108.800 -0.049 0.000 2.168 94 G HA2 -0.261 3.874 3.960 0.292 0.000 0.263 94 G HA3 -0.261 3.874 3.960 0.292 0.000 0.263 94 G C 0.227 175.070 174.900 -0.096 0.000 0.977 94 G CA 0.221 45.275 45.100 -0.075 0.000 0.659 94 G HN 0.480 nan 8.290 nan 0.000 0.533 95 K N 0.587 120.943 120.400 -0.074 0.000 2.098 95 K HA 0.815 5.310 4.320 0.292 0.000 0.261 95 K C 0.300 176.833 176.600 -0.112 0.000 0.987 95 K CA -0.351 55.860 56.287 -0.126 0.000 0.916 95 K CB 1.474 33.903 32.500 -0.117 0.000 1.039 95 K HN 0.145 nan 8.250 nan 0.000 0.455 96 S N 0.898 116.449 115.700 -0.247 0.000 2.634 96 S HA 0.549 5.194 4.470 0.292 0.000 0.296 96 S C -0.440 174.045 174.600 -0.192 0.000 1.104 96 S CA -0.836 57.211 58.200 -0.256 0.000 0.920 96 S CB 0.985 64.026 63.200 -0.265 0.000 1.111 96 S HN 0.303 nan 8.310 nan 0.000 0.493 97 I N 2.148 122.570 120.570 -0.247 0.000 2.474 97 I HA 0.570 4.915 4.170 0.292 0.000 0.287 97 I C 0.835 177.044 176.117 0.153 0.000 1.048 97 I CA 0.470 61.689 61.300 -0.135 0.000 1.383 97 I CB 0.059 37.891 38.000 -0.281 0.000 1.412 97 I HN 0.825 nan 8.210 nan 0.000 0.531 98 G N 2.542 111.438 108.800 0.160 0.000 2.556 98 G HA2 0.499 4.634 3.960 0.292 0.000 0.294 98 G HA3 0.499 4.634 3.960 0.292 0.000 0.294 98 G C -0.065 174.865 174.900 0.051 0.000 1.516 98 G CA 0.126 45.267 45.100 0.068 0.000 0.824 98 G HN 0.949 nan 8.290 nan 0.000 0.535 99 G N -0.205 108.636 108.800 0.069 0.000 2.184 99 G HA2 -0.184 3.951 3.960 0.292 0.000 0.206 99 G HA3 -0.184 3.951 3.960 0.292 0.000 0.206 99 G C -0.066 174.883 174.900 0.082 0.000 0.995 99 G CA 0.317 45.488 45.100 0.119 0.000 0.651 99 G HN 0.794 nan 8.290 nan 0.000 0.511 100 D N 0.688 121.132 120.400 0.075 0.000 2.341 100 D HA 0.350 5.166 4.640 0.292 0.000 0.245 100 D C 1.317 177.654 176.300 0.062 0.000 1.106 100 D CA -0.132 53.911 54.000 0.073 0.000 0.905 100 D CB 1.060 41.919 40.800 0.097 0.000 1.202 100 D HN 0.295 nan 8.370 nan 0.000 0.426 101 I N 1.541 122.141 120.570 0.050 0.000 2.775 101 I HA -0.120 4.225 4.170 0.292 0.000 0.290 101 I C 0.198 176.383 176.117 0.113 0.000 1.203 101 I CA 0.560 61.886 61.300 0.044 0.000 1.433 101 I CB 0.096 38.103 38.000 0.012 0.000 1.354 101 I HN 0.186 nan 8.210 nan 0.000 0.579 102 F N 5.412 125.334 119.950 -0.046 0.000 2.460 102 F HA 0.311 4.957 4.527 0.198 0.000 0.341 102 F C 0.763 176.523 175.800 -0.067 0.000 1.130 102 F CA -0.377 57.585 58.000 -0.065 0.000 0.962 102 F CB 1.568 40.536 39.000 -0.053 0.000 1.171 102 F HN 0.344 nan 8.300 nan 0.000 0.436 103 S N 3.918 119.205 115.700 -0.689 0.000 2.593 103 S HA -0.034 4.611 4.470 0.292 0.000 0.217 103 S C 0.528 174.698 174.600 -0.718 0.000 0.966 103 S CA 0.307 58.189 58.200 -0.530 0.000 0.914 103 S CB -0.757 62.232 63.200 -0.350 0.000 0.776 103 S HN 0.763 nan 8.310 nan 0.000 0.523 104 N N 1.851 119.708 118.700 -1.405 0.000 2.714 104 N HA -0.209 4.706 4.740 0.292 0.000 0.252 104 N C 0.574 175.759 175.510 -0.543 0.000 1.014 104 N CA 0.349 52.831 53.050 -0.947 0.000 0.735 104 N CB -1.025 37.083 38.487 -0.632 0.000 0.924 104 N HN 0.468 nan 8.380 nan 0.000 0.540 105 R N -0.009 120.177 120.500 -0.524 0.000 2.120 105 R HA -0.036 4.480 4.340 0.292 0.000 0.234 105 R C 1.072 177.253 176.300 -0.199 0.000 1.123 105 R CA 1.298 57.213 56.100 -0.308 0.000 0.975 105 R CB -0.007 30.127 30.300 -0.277 0.000 0.866 105 R HN 0.381 nan 8.270 nan 0.000 0.446 106 E N -0.330 119.771 120.200 -0.165 0.000 2.502 106 E HA 0.032 4.557 4.350 0.292 0.000 0.194 106 E C 0.959 177.502 176.600 -0.094 0.000 1.062 106 E CA 0.674 57.023 56.400 -0.085 0.000 0.867 106 E CB 0.542 30.237 29.700 -0.008 0.000 0.888 106 E HN 0.518 nan 8.360 nan 0.000 0.510 107 G N 2.208 110.912 108.800 -0.159 0.000 2.160 107 G HA2 -0.367 3.768 3.960 0.292 0.000 0.251 107 G HA3 -0.367 3.768 3.960 0.292 0.000 0.251 107 G C 0.941 175.741 174.900 -0.166 0.000 1.008 107 G CA 0.927 45.932 45.100 -0.158 0.000 0.724 107 G HN 0.305 nan 8.290 nan 0.000 0.514 108 K N -0.965 119.315 120.400 -0.201 0.000 2.228 108 K HA 0.268 4.763 4.320 0.292 0.000 0.202 108 K C 1.396 177.759 176.600 -0.394 0.000 1.051 108 K CA 0.468 56.646 56.287 -0.182 0.000 0.960 108 K CB 0.097 32.619 32.500 0.037 0.000 0.743 108 K HN 0.482 nan 8.250 nan 0.000 0.458 109 L N 1.512 122.335 121.223 -0.667 0.000 2.399 109 L HA 0.291 4.807 4.340 0.292 0.000 0.265 109 L C -2.259 174.415 176.870 -0.328 0.000 1.089 109 L CA -2.646 51.696 54.840 -0.830 0.000 0.802 109 L CB 0.416 41.527 42.059 -1.579 0.000 1.180 109 L HN -0.231 nan 8.230 nan 0.000 0.454 110 P HA -0.051 nan 4.420 nan 0.000 0.260 110 P C 0.046 177.462 177.300 0.194 0.000 1.172 110 P CA 0.179 63.359 63.100 0.133 0.000 0.760 110 P CB 0.307 32.164 31.700 0.261 0.000 0.773 111 G N 3.003 111.855 108.800 0.086 0.000 2.699 111 G HA2 0.059 4.195 3.960 0.292 0.000 0.246 111 G HA3 0.059 4.195 3.960 0.292 0.000 0.246 111 G C 0.077 175.023 174.900 0.076 0.000 1.219 111 G CA -0.410 44.729 45.100 0.065 0.000 0.866 111 G HN 0.422 nan 8.290 nan 0.000 0.572 112 K N 0.000 120.425 120.400 0.042 0.000 2.780 112 K HA 0.000 4.495 4.320 0.292 0.000 0.191 112 K CA 0.000 56.291 56.287 0.007 0.000 0.838 112 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543