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 2j9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEXNLPG XWKPKXIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 Q N 0.795 120.601 119.800 0.011 0.000 2.333 2 Q HA 0.700 5.042 4.340 0.003 0.000 0.265 2 Q C -1.210 174.801 176.000 0.017 0.000 0.989 2 Q CA -0.641 55.169 55.803 0.012 0.000 0.842 2 Q CB 0.964 29.715 28.738 0.021 0.000 1.262 2 Q HN 0.403 nan 8.270 nan 0.000 0.451 3 I N 3.888 124.463 120.570 0.009 0.000 2.418 3 I HA 0.293 4.465 4.170 0.003 0.000 0.287 3 I C 0.395 176.513 176.117 0.003 0.000 1.008 3 I CA -0.800 60.507 61.300 0.012 0.000 1.104 3 I CB 1.973 39.972 38.000 -0.002 0.000 1.264 3 I HN 0.728 nan 8.210 nan 0.000 0.438 4 T N 3.345 117.916 114.554 0.027 0.000 2.788 4 T HA 0.519 4.871 4.350 0.003 0.000 0.280 4 T C 0.396 175.047 174.700 -0.081 0.000 0.984 4 T CA -0.529 61.562 62.100 -0.015 0.000 0.972 4 T CB 1.310 70.249 68.868 0.118 0.000 1.039 4 T HN 0.505 nan 8.240 nan 0.000 0.530 5 L N -0.595 120.454 121.223 -0.289 0.000 3.122 5 L HA 0.340 4.682 4.340 0.003 0.000 0.274 5 L C 1.071 177.755 176.870 -0.309 0.000 1.222 5 L CA -0.569 54.105 54.840 -0.276 0.000 1.028 5 L CB -0.092 41.794 42.059 -0.289 0.000 1.386 5 L HN 0.756 nan 8.230 nan 0.000 0.578 6 W N 1.210 122.504 121.300 -0.011 0.000 2.392 6 W HA -0.054 4.608 4.660 0.004 0.000 0.279 6 W C 0.973 177.485 176.519 -0.011 0.000 1.225 6 W CA 0.405 57.743 57.345 -0.011 0.000 1.233 6 W CB 0.033 29.488 29.460 -0.008 0.000 1.122 6 W HN -0.007 nan 8.180 nan 0.000 0.561 7 K N 0.051 120.551 120.400 0.168 0.000 2.350 7 K HA 0.433 4.755 4.320 0.003 0.000 0.241 7 K C -0.124 176.497 176.600 0.034 0.000 0.994 7 K CA -1.198 55.145 56.287 0.093 0.000 0.839 7 K CB 1.497 34.050 32.500 0.089 0.000 1.244 7 K HN -0.325 nan 8.250 nan 0.000 0.443 8 R N 2.099 122.610 120.500 0.019 0.000 2.585 8 R HA 0.013 4.355 4.340 0.003 0.000 0.275 8 R C -1.936 174.364 176.300 0.000 0.000 1.018 8 R CA -0.944 55.155 56.100 -0.001 0.000 1.072 8 R CB -0.113 30.186 30.300 -0.002 0.000 0.953 8 R HN 0.325 nan 8.270 nan 0.000 0.419 9 P HA 0.067 nan 4.420 nan 0.000 0.237 9 P C -0.706 176.589 177.300 -0.008 0.000 1.788 9 P CA 0.171 63.265 63.100 -0.010 0.000 1.061 9 P CB 0.071 31.757 31.700 -0.023 0.000 1.967 10 L N 2.677 123.900 121.223 -0.001 0.000 2.305 10 L HA 0.462 4.804 4.340 0.003 0.000 0.281 10 L C 0.927 177.799 176.870 0.002 0.000 1.085 10 L CA -0.708 54.131 54.840 -0.001 0.000 0.813 10 L CB 1.390 43.450 42.059 0.001 0.000 1.157 10 L HN 0.103 nan 8.230 nan 0.000 0.436 11 V N -0.642 119.272 119.914 0.000 0.000 3.160 11 V HA 0.624 4.745 4.120 0.003 0.000 0.310 11 V C -0.125 175.972 176.094 0.004 0.000 1.181 11 V CA -0.653 61.650 62.300 0.005 0.000 1.047 11 V CB 1.970 33.796 31.823 0.005 0.000 1.068 11 V HN 0.630 nan 8.190 nan 0.000 0.441 12 T N 3.887 118.446 114.554 0.008 0.000 2.856 12 T HA 0.693 5.045 4.350 0.003 0.000 0.292 12 T C 0.006 174.712 174.700 0.009 0.000 0.980 12 T CA 0.085 62.189 62.100 0.006 0.000 1.091 12 T CB 0.729 69.601 68.868 0.007 0.000 0.936 12 T HN 0.984 nan 8.240 nan 0.000 0.503 13 I N -0.113 120.459 120.570 0.003 0.000 2.846 13 I HA 0.749 4.921 4.170 0.003 0.000 0.307 13 I C -0.702 175.414 176.117 -0.002 0.000 1.053 13 I CA -1.502 59.800 61.300 0.003 0.000 1.050 13 I CB 1.995 39.994 38.000 -0.002 0.000 1.239 13 I HN 0.377 nan 8.210 nan 0.000 0.439 14 R N 4.562 125.060 120.500 -0.002 0.000 2.437 14 R HA 0.744 5.086 4.340 0.003 0.000 0.310 14 R C -1.181 175.110 176.300 -0.015 0.000 0.955 14 R CA -0.743 55.352 56.100 -0.009 0.000 0.851 14 R CB 2.411 32.707 30.300 -0.006 0.000 1.161 14 R HN 0.746 nan 8.270 nan 0.000 0.446 15 I N 0.274 120.828 120.570 -0.026 0.000 2.610 15 I HA 0.307 4.479 4.170 0.003 0.000 0.289 15 I C 0.463 176.551 176.117 -0.049 0.000 1.163 15 I CA 0.056 61.332 61.300 -0.039 0.000 1.044 15 I CB 1.972 39.942 38.000 -0.049 0.000 1.251 15 I HN 0.881 nan 8.210 nan 0.000 0.424 16 G N 4.565 113.335 108.800 -0.050 0.000 2.258 16 G HA2 -0.178 3.783 3.960 0.003 0.000 0.274 16 G HA3 -0.178 3.783 3.960 0.003 0.000 0.274 16 G C 1.056 175.935 174.900 -0.035 0.000 1.021 16 G CA 0.567 45.636 45.100 -0.052 0.000 0.798 16 G HN 2.053 nan 8.290 nan 0.000 0.507 17 G N -2.454 106.331 108.800 -0.026 0.000 2.179 17 G HA2 -0.232 3.730 3.960 0.003 0.000 0.260 17 G HA3 -0.232 3.730 3.960 0.003 0.000 0.260 17 G C 0.250 175.139 174.900 -0.019 0.000 0.977 17 G CA 1.122 46.211 45.100 -0.019 0.000 0.641 17 G HN 1.095 nan 8.290 nan 0.000 0.533 18 Q N -0.262 119.523 119.800 -0.024 0.000 2.266 18 Q HA 0.657 4.999 4.340 0.003 0.000 0.261 18 Q C 0.536 176.524 176.000 -0.020 0.000 0.985 18 Q CA -0.608 55.181 55.803 -0.023 0.000 0.873 18 Q CB 1.704 30.424 28.738 -0.029 0.000 1.306 18 Q HN 0.415 nan 8.270 nan 0.000 0.447 19 L N 1.920 123.133 121.223 -0.015 0.000 2.349 19 L HA 0.428 4.770 4.340 0.003 0.000 0.275 19 L C 0.368 177.229 176.870 -0.015 0.000 1.115 19 L CA 0.007 54.839 54.840 -0.012 0.000 0.820 19 L CB 0.463 42.517 42.059 -0.008 0.000 1.135 19 L HN 0.322 nan 8.230 nan 0.000 0.445 20 K N 2.133 122.524 120.400 -0.014 0.000 2.509 20 K HA 0.417 4.739 4.320 0.003 0.000 0.266 20 K C -1.258 175.335 176.600 -0.011 0.000 0.987 20 K CA -0.913 55.365 56.287 -0.015 0.000 0.868 20 K CB 2.786 35.273 32.500 -0.022 0.000 1.421 20 K HN 0.453 nan 8.250 nan 0.000 0.444 21 E N 0.755 120.949 120.200 -0.011 0.000 2.216 21 E HA 0.595 4.947 4.350 0.003 0.000 0.279 21 E C -1.577 175.016 176.600 -0.010 0.000 0.997 21 E CA -0.595 55.800 56.400 -0.008 0.000 0.817 21 E CB 1.447 31.143 29.700 -0.006 0.000 1.096 21 E HN 0.627 nan 8.360 nan 0.000 0.393 22 A N 3.695 126.510 122.820 -0.009 0.000 2.572 22 A HA 0.478 4.800 4.320 0.003 0.000 0.295 22 A C -1.841 175.736 177.584 -0.011 0.000 1.072 22 A CA -0.784 51.246 52.037 -0.012 0.000 0.691 22 A CB 1.293 20.285 19.000 -0.013 0.000 1.291 22 A HN 0.563 nan 8.150 nan 0.000 0.404 23 L N 1.745 122.959 121.223 -0.014 0.000 2.276 23 L HA 0.530 4.872 4.340 0.003 0.000 0.286 23 L C -0.598 176.260 176.870 -0.019 0.000 1.061 23 L CA -0.220 54.610 54.840 -0.016 0.000 0.807 23 L CB 0.543 42.591 42.059 -0.019 0.000 1.177 23 L HN 0.573 nan 8.230 nan 0.000 0.429 24 L N 5.116 126.327 121.223 -0.021 0.000 2.456 24 L HA 0.237 4.579 4.340 0.003 0.000 0.277 24 L C -0.381 176.473 176.870 -0.027 0.000 1.124 24 L CA 0.061 54.886 54.840 -0.024 0.000 0.880 24 L CB 0.111 42.153 42.059 -0.028 0.000 1.192 24 L HN 0.600 nan 8.230 nan 0.000 0.463 25 D N 1.935 122.319 120.400 -0.026 0.000 2.420 25 D HA 0.098 4.740 4.640 0.003 0.000 0.255 25 D C 1.196 177.481 176.300 -0.026 0.000 1.185 25 D CA -0.408 53.576 54.000 -0.028 0.000 0.904 25 D CB 1.354 42.138 40.800 -0.027 0.000 1.102 25 D HN 0.572 nan 8.370 nan 0.000 0.534 26 T N -0.288 114.249 114.554 -0.027 0.000 2.962 26 T HA -0.017 4.335 4.350 0.003 0.000 0.270 26 T C 1.698 176.385 174.700 -0.022 0.000 1.088 26 T CA 0.818 62.904 62.100 -0.022 0.000 1.127 26 T CB -0.019 68.837 68.868 -0.020 0.000 0.883 26 T HN 0.298 nan 8.240 nan 0.000 0.493 27 G N 0.586 109.370 108.800 -0.028 0.000 3.088 27 G HA2 0.512 4.474 3.960 0.003 0.000 0.212 27 G HA3 0.512 4.474 3.960 0.003 0.000 0.212 27 G C 0.351 175.232 174.900 -0.030 0.000 1.173 27 G CA 0.003 45.085 45.100 -0.030 0.000 0.779 27 G HN 0.833 nan 8.290 nan 0.000 0.540 28 A N 0.247 123.051 122.820 -0.026 0.000 2.288 28 A HA 0.548 4.870 4.320 0.003 0.000 0.320 28 A C 0.641 178.215 177.584 -0.016 0.000 1.217 28 A CA -0.518 51.503 52.037 -0.026 0.000 0.840 28 A CB 1.018 20.003 19.000 -0.026 0.000 1.179 28 A HN 0.037 nan 8.150 nan 0.000 0.504 29 D N 0.851 121.243 120.400 -0.013 0.000 2.144 29 D HA -0.047 4.594 4.640 0.003 0.000 0.200 29 D C 0.071 176.372 176.300 0.002 0.000 0.978 29 D CA 1.590 55.588 54.000 -0.003 0.000 0.833 29 D CB 0.284 41.086 40.800 0.003 0.000 0.961 29 D HN 0.602 nan 8.370 nan 0.000 0.470 30 D N -0.812 119.588 120.400 -0.000 0.000 2.450 30 D HA 0.288 4.930 4.640 0.003 0.000 0.238 30 D C -0.517 175.784 176.300 0.002 0.000 1.020 30 D CA -0.298 53.706 54.000 0.007 0.000 1.010 30 D CB 1.990 42.798 40.800 0.014 0.000 1.342 30 D HN -0.244 nan 8.370 nan 0.000 0.530 31 T N 0.575 115.135 114.554 0.009 0.000 2.767 31 T HA 0.477 4.829 4.350 0.003 0.000 0.284 31 T C -0.293 174.411 174.700 0.006 0.000 0.973 31 T CA -0.488 61.614 62.100 0.004 0.000 0.996 31 T CB 0.982 69.855 68.868 0.008 0.000 0.927 31 T HN 0.029 nan 8.240 nan 0.000 0.456 32 V N 5.375 125.286 119.914 -0.005 0.000 2.525 32 V HA 0.520 4.642 4.120 0.003 0.000 0.299 32 V C -0.681 175.403 176.094 -0.016 0.000 1.034 32 V CA -0.925 61.370 62.300 -0.007 0.000 0.863 32 V CB 1.641 33.456 31.823 -0.015 0.000 0.999 32 V HN 0.726 nan 8.190 nan 0.000 0.423 33 I N 3.322 123.880 120.570 -0.019 0.000 2.603 33 I HA 0.432 4.604 4.170 0.003 0.000 0.300 33 I C 0.632 176.728 176.117 -0.036 0.000 1.017 33 I CA -0.647 60.634 61.300 -0.031 0.000 1.098 33 I CB 2.160 40.134 38.000 -0.043 0.000 1.279 33 I HN 0.895 nan 8.210 nan 0.000 0.437 34 E N 4.037 124.215 120.200 -0.036 0.000 2.458 34 E HA 0.019 4.371 4.350 0.003 0.000 0.264 34 E C -0.345 176.226 176.600 -0.048 0.000 1.097 34 E CA -0.330 56.048 56.400 -0.037 0.000 0.973 34 E CB 0.676 30.357 29.700 -0.032 0.000 0.963 34 E HN 0.482 nan 8.360 nan 0.000 0.451 38 L N 1.264 122.286 121.223 -0.334 0.000 2.371 38 L HA 0.707 5.049 4.340 0.003 0.000 0.262 38 L C -2.298 174.492 176.870 -0.134 0.000 1.006 38 L CA -1.829 52.762 54.840 -0.416 0.000 0.818 38 L CB 2.002 43.524 42.059 -0.895 0.000 1.354 38 L HN 0.324 nan 8.230 nan 0.000 0.415 39 P HA 0.338 nan 4.420 nan 0.000 0.269 39 P C 0.001 177.412 177.300 0.185 0.000 1.209 39 P CA 0.340 63.482 63.100 0.070 0.000 0.776 39 P CB 0.645 32.366 31.700 0.035 0.000 0.876 43 K N 0.829 121.289 120.400 0.101 0.000 2.435 43 K HA 0.723 5.045 4.320 0.003 0.000 0.251 43 K C -2.996 173.784 176.600 0.301 0.000 0.954 43 K CA -1.924 54.378 56.287 0.025 0.000 0.820 43 K CB 2.728 35.206 32.500 -0.037 0.000 1.292 43 K HN -0.098 nan 8.250 nan 0.000 0.436 44 P HA 0.087 nan 4.420 nan 0.000 0.269 44 P C -1.134 176.247 177.300 0.135 0.000 1.209 44 P CA -0.188 63.062 63.100 0.251 0.000 0.776 44 P CB 0.713 32.521 31.700 0.179 0.000 0.876 48 G N 0.451 108.880 108.800 -0.619 0.000 2.630 48 G HA2 0.919 4.881 3.960 0.003 0.000 0.296 48 G HA3 0.919 4.881 3.960 0.003 0.000 0.296 48 G C -0.708 173.870 174.900 -0.536 0.000 1.285 48 G CA -0.445 43.960 45.100 -1.158 0.000 0.958 48 G HN 1.374 nan 8.290 nan 0.000 0.479 49 G N -1.320 107.207 108.800 -0.455 0.000 2.604 49 G HA2 0.347 4.309 3.960 0.003 0.000 0.242 49 G HA3 0.347 4.309 3.960 0.003 0.000 0.242 49 G C 0.655 175.450 174.900 -0.175 0.000 1.208 49 G CA -0.237 44.715 45.100 -0.247 0.000 0.912 49 G HN 0.518 nan 8.290 nan 0.000 0.502 50 I N 0.930 121.436 120.570 -0.107 0.000 2.094 50 I HA -0.000 4.172 4.170 0.003 0.000 0.234 50 I C 2.840 178.918 176.117 -0.065 0.000 1.063 50 I CA 1.868 63.126 61.300 -0.070 0.000 1.328 50 I CB -0.332 37.637 38.000 -0.051 0.000 1.058 50 I HN 0.542 nan 8.210 nan 0.000 0.400 51 G N -0.309 108.453 108.800 -0.063 0.000 2.679 51 G HA2 0.317 4.279 3.960 0.003 0.000 0.212 51 G HA3 0.317 4.279 3.960 0.003 0.000 0.212 51 G C 0.676 175.562 174.900 -0.024 0.000 1.137 51 G CA 0.728 45.806 45.100 -0.036 0.000 0.787 51 G HN 0.701 nan 8.290 nan 0.000 0.534 52 G N -1.254 107.513 108.800 -0.055 0.000 2.280 52 G HA2 0.156 4.118 3.960 0.003 0.000 0.277 52 G HA3 0.156 4.118 3.960 0.003 0.000 0.277 52 G C -1.081 173.738 174.900 -0.135 0.000 1.288 52 G CA -0.988 44.113 45.100 0.002 0.000 1.075 52 G HN 0.152 nan 8.290 nan 0.000 0.480 53 F N 0.984 120.934 119.950 0.001 0.000 2.458 53 F HA 0.811 5.338 4.527 -0.001 0.000 0.330 53 F C 1.043 176.844 175.800 0.002 0.000 1.082 53 F CA -0.346 57.656 58.000 0.002 0.000 0.995 53 F CB 1.763 40.766 39.000 0.004 0.000 1.170 53 F HN 0.628 nan 8.300 nan 0.000 0.478 54 I N -1.063 119.591 120.570 0.140 0.000 2.934 54 I HA 0.607 4.779 4.170 0.003 0.000 0.306 54 I C -1.379 174.801 176.117 0.105 0.000 1.110 54 I CA -1.228 60.126 61.300 0.091 0.000 1.019 54 I CB 2.341 40.358 38.000 0.028 0.000 1.227 54 I HN 0.398 nan 8.210 nan 0.000 0.434 55 K N 3.414 123.857 120.400 0.072 0.000 2.172 55 K HA 0.648 4.970 4.320 0.003 0.000 0.276 55 K C -0.584 176.032 176.600 0.028 0.000 1.013 55 K CA -0.647 55.677 56.287 0.062 0.000 0.913 55 K CB 1.948 34.481 32.500 0.055 0.000 1.055 55 K HN 0.585 nan 8.250 nan 0.000 0.461 56 V N -0.565 119.364 119.914 0.026 0.000 3.160 56 V HA 0.561 4.683 4.120 0.003 0.000 0.310 56 V C -0.894 175.173 176.094 -0.046 0.000 1.181 56 V CA -1.396 60.892 62.300 -0.020 0.000 1.047 56 V CB 1.903 33.728 31.823 0.003 0.000 1.068 56 V HN 0.672 nan 8.190 nan 0.000 0.441 57 R N 1.508 121.906 120.500 -0.169 0.000 2.265 57 R HA 0.472 4.814 4.340 0.003 0.000 0.319 57 R C -0.555 175.697 176.300 -0.079 0.000 1.006 57 R CA -0.390 55.531 56.100 -0.299 0.000 0.880 57 R CB 1.531 31.264 30.300 -0.944 0.000 1.077 57 R HN 0.876 nan 8.270 nan 0.000 0.454 58 Q N 3.593 123.411 119.800 0.030 0.000 2.360 58 Q HA 0.181 4.523 4.340 0.003 0.000 0.254 58 Q C -1.426 174.585 176.000 0.017 0.000 0.975 58 Q CA -0.439 55.403 55.803 0.065 0.000 0.912 58 Q CB 0.643 29.431 28.738 0.083 0.000 1.212 58 Q HN 0.510 nan 8.270 nan 0.000 0.452 59 Y N 2.440 122.806 120.300 0.111 0.000 2.331 59 Y HA 0.311 4.862 4.550 0.003 0.000 0.338 59 Y C -0.127 175.819 175.900 0.076 0.000 0.992 59 Y CA -0.700 57.469 58.100 0.115 0.000 1.121 59 Y CB 1.365 39.873 38.460 0.080 0.000 1.184 59 Y HN 0.569 nan 8.280 nan 0.000 0.469 60 D N 2.661 123.185 120.400 0.208 0.000 2.217 60 D HA 0.181 4.822 4.640 0.003 0.000 0.248 60 D C -0.325 176.046 176.300 0.117 0.000 1.008 60 D CA -0.254 53.824 54.000 0.130 0.000 0.914 60 D CB 1.284 42.137 40.800 0.087 0.000 1.182 60 D HN 0.469 nan 8.370 nan 0.000 0.451 61 Q N 0.284 120.133 119.800 0.082 0.000 2.463 61 Q HA -0.159 4.183 4.340 0.003 0.000 0.299 61 Q C -0.624 175.412 176.000 0.060 0.000 1.353 61 Q CA 0.631 56.472 55.803 0.062 0.000 0.828 61 Q CB -1.199 27.572 28.738 0.054 0.000 1.157 61 Q HN 0.439 nan 8.270 nan 0.000 0.436 62 I N 1.330 121.934 120.570 0.057 0.000 2.315 62 I HA 0.272 4.444 4.170 0.003 0.000 0.291 62 I C -1.878 174.250 176.117 0.018 0.000 1.006 62 I CA -2.248 59.071 61.300 0.033 0.000 1.265 62 I CB 1.006 39.016 38.000 0.017 0.000 1.387 62 I HN -0.141 nan 8.210 nan 0.000 0.475 63 P HA 0.198 nan 4.420 nan 0.000 0.271 63 P C -0.768 176.532 177.300 -0.000 0.000 1.220 63 P CA -0.041 63.063 63.100 0.008 0.000 0.768 63 P CB 0.822 32.526 31.700 0.006 0.000 0.848 64 V N 2.830 122.748 119.914 0.006 0.000 2.623 64 V HA 0.315 4.437 4.120 0.003 0.000 0.304 64 V C -0.093 176.010 176.094 0.015 0.000 1.054 64 V CA -0.648 61.654 62.300 0.004 0.000 0.882 64 V CB 2.037 33.862 31.823 0.003 0.000 1.002 64 V HN 0.470 nan 8.190 nan 0.000 0.424 65 E N 4.315 124.523 120.200 0.014 0.000 2.134 65 E HA 0.658 5.010 4.350 0.003 0.000 0.278 65 E C -1.215 175.406 176.600 0.035 0.000 0.959 65 E CA -0.337 56.079 56.400 0.027 0.000 0.783 65 E CB 1.246 30.955 29.700 0.015 0.000 1.095 65 E HN 0.627 nan 8.360 nan 0.000 0.399 69 H N 1.208 120.278 119.070 -0.000 0.000 2.459 69 H HA 0.372 4.930 4.556 0.004 0.000 0.332 69 H C -0.417 174.911 175.328 0.000 0.000 1.094 69 H CA -0.307 55.742 56.048 0.000 0.000 1.224 69 H CB 1.819 31.582 29.762 0.001 0.000 1.449 69 H HN 0.011 nan 8.280 nan 0.000 0.484 70 K N 1.588 122.036 120.400 0.079 0.000 2.174 70 K HA 0.595 4.917 4.320 0.003 0.000 0.275 70 K C -0.525 176.108 176.600 0.055 0.000 1.015 70 K CA -0.509 55.808 56.287 0.049 0.000 0.933 70 K CB 1.452 33.964 32.500 0.020 0.000 1.025 70 K HN 0.587 nan 8.250 nan 0.000 0.463 71 A N 3.026 125.870 122.820 0.040 0.000 2.515 71 A HA 0.748 5.070 4.320 0.003 0.000 0.296 71 A C -1.122 176.477 177.584 0.025 0.000 1.094 71 A CA -0.826 51.230 52.037 0.033 0.000 0.718 71 A CB 1.008 20.027 19.000 0.030 0.000 1.307 71 A HN 0.680 nan 8.150 nan 0.000 0.408 72 I N 1.146 121.731 120.570 0.025 0.000 2.497 72 I HA 0.636 4.808 4.170 0.003 0.000 0.284 72 I C 0.384 176.518 176.117 0.029 0.000 1.060 72 I CA -0.087 61.227 61.300 0.025 0.000 1.071 72 I CB 2.039 40.053 38.000 0.024 0.000 1.216 72 I HN 1.008 nan 8.210 nan 0.000 0.442 73 G N 3.201 112.020 108.800 0.033 0.000 2.494 73 G HA2 0.339 4.301 3.960 0.003 0.000 0.308 73 G HA3 0.339 4.301 3.960 0.003 0.000 0.308 73 G C -1.217 173.714 174.900 0.052 0.000 1.263 73 G CA -0.466 44.657 45.100 0.039 0.000 0.840 73 G HN 0.273 nan 8.290 nan 0.000 0.479 74 T N 0.439 115.026 114.554 0.055 0.000 2.851 74 T HA 0.490 4.842 4.350 0.003 0.000 0.298 74 T C -0.180 174.562 174.700 0.071 0.000 0.977 74 T CA 0.101 62.246 62.100 0.075 0.000 1.126 74 T CB 1.236 70.145 68.868 0.067 0.000 0.916 74 T HN 0.534 nan 8.240 nan 0.000 0.529 75 V N 5.217 125.192 119.914 0.101 0.000 2.487 75 V HA 0.415 4.537 4.120 0.003 0.000 0.298 75 V C -0.146 176.030 176.094 0.136 0.000 1.028 75 V CA -0.880 61.469 62.300 0.082 0.000 0.860 75 V CB 1.539 33.383 31.823 0.035 0.000 0.991 75 V HN 0.714 nan 8.190 nan 0.000 0.427 76 L N 5.093 126.367 121.223 0.086 0.000 2.307 76 L HA 0.678 5.020 4.340 0.003 0.000 0.282 76 L C -0.602 176.300 176.870 0.053 0.000 1.051 76 L CA -0.753 54.137 54.840 0.082 0.000 0.804 76 L CB 1.773 43.859 42.059 0.047 0.000 1.197 76 L HN 0.331 nan 8.230 nan 0.000 0.431 77 V N 2.124 122.069 119.914 0.050 0.000 2.444 77 V HA 0.921 5.043 4.120 0.003 0.000 0.294 77 V C 0.332 176.395 176.094 -0.052 0.000 1.022 77 V CA -0.212 62.086 62.300 -0.003 0.000 0.850 77 V CB 1.316 33.151 31.823 0.020 0.000 0.992 77 V HN 1.019 nan 8.190 nan 0.000 0.426 78 G N 5.236 114.007 108.800 -0.047 0.000 2.340 78 G HA2 0.435 4.397 3.960 0.003 0.000 0.299 78 G HA3 0.435 4.397 3.960 0.003 0.000 0.299 78 G C -3.142 171.737 174.900 -0.036 0.000 1.291 78 G CA -0.516 44.554 45.100 -0.049 0.000 0.841 78 G HN 0.372 nan 8.290 nan 0.000 0.500 79 P HA 0.180 nan 4.420 nan 0.000 0.225 79 P C 0.309 177.597 177.300 -0.021 0.000 1.768 79 P CA 0.286 63.373 63.100 -0.022 0.000 0.943 79 P CB -0.166 31.525 31.700 -0.015 0.000 1.936 80 T N 1.870 116.410 114.554 -0.024 0.000 2.913 80 T HA 0.224 4.576 4.350 0.003 0.000 0.297 80 T C -1.108 173.578 174.700 -0.024 0.000 1.029 80 T CA -1.442 60.643 62.100 -0.026 0.000 1.104 80 T CB 0.409 69.260 68.868 -0.027 0.000 0.964 80 T HN 0.050 nan 8.240 nan 0.000 0.532 81 P HA 0.130 nan 4.420 nan 0.000 0.221 81 P C -0.073 177.215 177.300 -0.019 0.000 1.150 81 P CA 0.390 63.478 63.100 -0.020 0.000 0.800 81 P CB 0.193 31.881 31.700 -0.021 0.000 0.787 82 V N -0.690 119.211 119.914 -0.021 0.000 3.048 82 V HA 0.352 4.474 4.120 0.003 0.000 0.303 82 V C -1.511 174.571 176.094 -0.021 0.000 1.214 82 V CA -1.152 61.136 62.300 -0.020 0.000 0.984 82 V CB 2.149 33.961 31.823 -0.018 0.000 1.054 82 V HN -0.209 nan 8.190 nan 0.000 0.430 83 N N 4.841 123.529 118.700 -0.020 0.000 2.483 83 N HA 0.419 5.161 4.740 0.003 0.000 0.264 83 N C -0.716 174.782 175.510 -0.020 0.000 1.197 83 N CA 0.438 53.475 53.050 -0.021 0.000 0.927 83 N CB 0.826 39.300 38.487 -0.021 0.000 1.065 83 N HN 0.618 nan 8.380 nan 0.000 0.461 84 I N 2.743 123.301 120.570 -0.020 0.000 2.466 84 I HA 0.286 4.458 4.170 0.003 0.000 0.289 84 I C -0.337 175.770 176.117 -0.016 0.000 1.026 84 I CA -0.739 60.549 61.300 -0.019 0.000 1.078 84 I CB 1.814 39.800 38.000 -0.023 0.000 1.249 84 I HN 0.165 nan 8.210 nan 0.000 0.429 85 I N 5.411 125.971 120.570 -0.015 0.000 2.297 85 I HA 0.372 4.544 4.170 0.003 0.000 0.291 85 I C 0.836 176.945 176.117 -0.013 0.000 1.033 85 I CA 0.025 61.318 61.300 -0.012 0.000 1.253 85 I CB 0.452 38.445 38.000 -0.012 0.000 1.396 85 I HN 0.626 nan 8.210 nan 0.000 0.476 86 G N 5.669 114.464 108.800 -0.010 0.000 2.537 86 G HA2 0.384 4.346 3.960 0.003 0.000 0.297 86 G HA3 0.384 4.346 3.960 0.003 0.000 0.297 86 G C 0.862 175.758 174.900 -0.006 0.000 1.310 86 G CA -0.532 44.562 45.100 -0.010 0.000 1.027 86 G HN 0.563 nan 8.290 nan 0.000 0.505 87 R N 0.109 120.606 120.500 -0.005 0.000 2.152 87 R HA -0.126 4.216 4.340 0.003 0.000 0.232 87 R C 2.410 178.711 176.300 0.002 0.000 1.117 87 R CA 1.350 57.448 56.100 -0.003 0.000 0.981 87 R CB -0.165 30.134 30.300 -0.002 0.000 0.870 87 R HN 0.707 nan 8.270 nan 0.000 0.451 88 N N 1.351 120.055 118.700 0.006 0.000 2.205 88 N HA -0.201 4.541 4.740 0.003 0.000 0.186 88 N C 1.531 177.048 175.510 0.011 0.000 1.015 88 N CA 1.534 54.591 53.050 0.011 0.000 0.862 88 N CB -0.276 38.221 38.487 0.017 0.000 0.986 88 N HN 0.303 nan 8.380 nan 0.000 0.429 89 L N -0.277 120.951 121.223 0.008 0.000 2.357 89 L HA 0.210 4.552 4.340 0.003 0.000 0.211 89 L C 2.472 179.343 176.870 0.001 0.000 1.075 89 L CA 0.026 54.871 54.840 0.008 0.000 0.830 89 L CB -0.207 41.858 42.059 0.009 0.000 0.996 89 L HN -0.015 nan 8.230 nan 0.000 0.467 90 L N 0.339 121.558 121.223 -0.006 0.000 2.079 90 L HA -0.188 4.153 4.340 0.003 0.000 0.210 90 L C 2.851 179.712 176.870 -0.015 0.000 1.081 90 L CA 1.952 56.781 54.840 -0.017 0.000 0.752 90 L CB -1.019 41.028 42.059 -0.020 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.311 111.240 114.554 -0.006 0.000 2.788 91 T HA -0.236 4.116 4.350 0.003 0.000 0.268 91 T C 1.763 176.465 174.700 0.003 0.000 1.044 91 T CA 1.080 63.179 62.100 -0.002 0.000 1.139 91 T CB -0.304 68.566 68.868 0.003 0.000 0.867 91 T HN 0.392 nan 8.240 nan 0.000 0.454 92 Q N 0.983 120.789 119.800 0.009 0.000 2.119 92 Q HA 0.065 4.406 4.340 0.003 0.000 0.201 92 Q C 2.418 178.434 176.000 0.027 0.000 0.972 92 Q CA 1.486 57.300 55.803 0.019 0.000 0.847 92 Q CB -0.449 28.302 28.738 0.023 0.000 0.903 92 Q HN 0.855 nan 8.270 nan 0.000 0.433 93 I N -3.238 117.340 120.570 0.015 0.000 3.684 93 I HA 0.314 4.486 4.170 0.003 0.000 0.304 93 I C 0.756 176.856 176.117 -0.029 0.000 1.278 93 I CA 0.311 61.618 61.300 0.013 0.000 1.272 93 I CB -0.329 37.653 38.000 -0.030 0.000 1.029 93 I HN 0.096 nan 8.210 nan 0.000 0.458 97 L N 1.841 123.076 121.223 0.020 0.000 2.307 97 L HA 0.631 4.973 4.340 0.003 0.000 0.282 97 L C 0.091 177.005 176.870 0.072 0.000 1.051 97 L CA -0.817 54.059 54.840 0.060 0.000 0.804 97 L CB 0.989 43.108 42.059 0.099 0.000 1.197 97 L HN 0.641 nan 8.230 nan 0.000 0.431 98 N N 3.363 122.125 118.700 0.104 0.000 2.260 98 N HA 0.639 5.381 4.740 0.003 0.000 0.293 98 N C -1.257 174.364 175.510 0.184 0.000 1.058 98 N CA -0.339 52.744 53.050 0.054 0.000 0.824 98 N CB 2.890 41.382 38.487 0.007 0.000 1.551 98 N HN 0.410 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.936 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574