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 2hd3_1_C DATA FIRST_RESID 2 DATA SEQUENCE KLAVVTGQIV CTVRHHGLAH DKLLXVEXID PQGNPDGQCA VAIDNIGAGT DATA SEQUENCE GEWVLLVSGS XXXXXXXXXX XXVDLCVIGI VDEVVSGGQV IFHKL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.554 176.600 -0.077 0.000 0.988 2 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 2 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 3 L N 1.609 122.769 121.223 -0.105 0.000 2.350 3 L HA 0.762 5.102 4.340 0.000 0.000 0.275 3 L C 0.293 176.984 176.870 -0.299 0.000 1.099 3 L CA -0.446 54.290 54.840 -0.174 0.000 0.808 3 L CB 1.348 43.306 42.059 -0.168 0.000 1.149 3 L HN 0.815 nan 8.230 nan 0.000 0.442 4 A N 2.541 125.136 122.820 -0.374 0.000 2.587 4 A HA 0.827 5.147 4.320 0.000 0.000 0.293 4 A C -1.287 175.967 177.584 -0.550 0.000 1.087 4 A CA -0.536 51.249 52.037 -0.420 0.000 0.692 4 A CB 1.778 20.636 19.000 -0.236 0.000 1.291 4 A HN 0.321 nan 8.150 nan 0.000 0.407 5 V N 0.503 120.106 119.914 -0.519 0.000 2.581 5 V HA 0.473 4.593 4.120 0.000 0.000 0.303 5 V C -0.053 175.935 176.094 -0.177 0.000 1.041 5 V CA -0.783 61.267 62.300 -0.417 0.000 0.907 5 V CB 1.639 33.237 31.823 -0.375 0.000 0.994 5 V HN 0.645 nan 8.190 nan 0.000 0.442 6 V N 4.109 123.978 119.914 -0.075 0.000 2.387 6 V HA 0.109 4.230 4.120 0.000 0.000 0.260 6 V C 1.551 177.638 176.094 -0.012 0.000 1.054 6 V CA 0.817 63.098 62.300 -0.032 0.000 0.967 6 V CB 0.659 32.484 31.823 0.003 0.000 1.036 6 V HN 1.173 nan 8.190 nan 0.000 0.481 7 T N 1.531 116.070 114.554 -0.025 0.000 3.035 7 T HA 0.364 4.714 4.350 0.000 0.000 0.259 7 T C 0.815 175.515 174.700 -0.001 0.000 1.078 7 T CA 0.637 62.730 62.100 -0.011 0.000 1.132 7 T CB 0.465 69.319 68.868 -0.023 0.000 0.900 7 T HN 0.859 nan 8.240 nan 0.000 0.480 8 G N -0.446 108.352 108.800 -0.004 0.000 2.561 8 G HA2 0.578 4.538 3.960 0.000 0.000 0.310 8 G HA3 0.578 4.538 3.960 0.000 0.000 0.310 8 G C -2.242 172.659 174.900 0.002 0.000 1.292 8 G CA -0.925 44.176 45.100 0.002 0.000 0.811 8 G HN 0.288 nan 8.290 nan 0.000 0.482 9 Q N -1.316 118.487 119.800 0.005 0.000 2.544 9 Q HA 0.785 5.125 4.340 0.000 0.000 0.291 9 Q C -1.023 174.981 176.000 0.006 0.000 1.068 9 Q CA -0.477 55.330 55.803 0.007 0.000 0.785 9 Q CB 2.910 31.655 28.738 0.012 0.000 1.481 9 Q HN 0.511 nan 8.270 nan 0.000 0.430 10 I N 0.906 121.481 120.570 0.008 0.000 2.497 10 I HA 0.352 4.522 4.170 0.000 0.000 0.284 10 I C -1.116 175.009 176.117 0.013 0.000 1.060 10 I CA -0.905 60.399 61.300 0.008 0.000 1.071 10 I CB 1.834 39.837 38.000 0.004 0.000 1.216 10 I HN 0.230 nan 8.210 nan 0.000 0.442 11 V N 5.367 125.289 119.914 0.014 0.000 2.461 11 V HA 0.217 4.337 4.120 0.000 0.000 0.275 11 V C -0.209 175.895 176.094 0.017 0.000 1.047 11 V CA -0.188 62.123 62.300 0.018 0.000 0.955 11 V CB 1.183 33.017 31.823 0.018 0.000 0.988 11 V HN 0.785 nan 8.190 nan 0.000 0.471 12 C N 4.255 123.567 119.300 0.020 0.000 2.534 12 C HA 0.320 4.780 4.460 0.000 0.000 0.309 12 C C 1.684 176.685 174.990 0.018 0.000 1.072 12 C CA -0.085 58.943 59.018 0.017 0.000 1.441 12 C CB 0.642 28.393 27.740 0.017 0.000 1.906 12 C HN 1.056 nan 8.230 nan 0.000 0.429 13 T N -0.437 114.126 114.554 0.017 0.000 2.896 13 T HA -0.001 4.349 4.350 0.000 0.000 0.263 13 T C 0.590 175.298 174.700 0.013 0.000 1.050 13 T CA 0.934 63.042 62.100 0.015 0.000 1.140 13 T CB -0.043 68.835 68.868 0.016 0.000 0.877 13 T HN 0.339 nan 8.240 nan 0.000 0.457 14 V N 4.318 124.241 119.914 0.015 0.000 2.364 14 V HA 0.613 4.733 4.120 0.000 0.000 0.272 14 V C 0.146 176.252 176.094 0.020 0.000 1.036 14 V CA -0.857 61.453 62.300 0.017 0.000 0.880 14 V CB -0.027 31.802 31.823 0.010 0.000 0.991 14 V HN 0.749 nan 8.190 nan 0.000 0.460 15 R N 2.718 123.237 120.500 0.031 0.000 2.712 15 R HA 0.364 4.704 4.340 0.000 0.000 0.272 15 R C -0.870 175.468 176.300 0.063 0.000 1.032 15 R CA -0.960 55.167 56.100 0.045 0.000 0.874 15 R CB 1.060 31.389 30.300 0.048 0.000 1.256 15 R HN 0.617 nan 8.270 nan 0.000 0.468 16 H N 1.732 120.781 119.070 -0.034 0.000 3.034 16 H HA -0.012 4.544 4.556 0.000 0.000 0.324 16 H C 0.450 175.794 175.328 0.027 0.000 1.015 16 H CA 1.462 57.470 56.048 -0.067 0.000 1.429 16 H CB 0.550 30.282 29.762 -0.050 0.000 1.429 16 H HN 0.719 nan 8.280 nan 0.000 0.585 17 H N 2.345 121.323 119.070 -0.153 0.000 2.489 17 H HA -0.121 4.435 4.556 0.000 0.000 0.295 17 H C 1.888 177.262 175.328 0.078 0.000 1.082 17 H CA 0.438 56.449 56.048 -0.062 0.000 1.295 17 H CB 0.333 30.016 29.762 -0.132 0.000 1.380 17 H HN 0.779 nan 8.280 nan 0.000 0.548 18 G N 0.277 109.348 108.800 0.452 0.000 2.679 18 G HA2 -0.134 3.826 3.960 0.000 0.000 0.212 18 G HA3 -0.134 3.826 3.960 0.000 0.000 0.212 18 G C 1.380 176.371 174.900 0.151 0.000 1.137 18 G CA 0.082 45.362 45.100 0.300 0.000 0.787 18 G HN 0.217 nan 8.290 nan 0.000 0.534 19 L N -0.256 121.056 121.223 0.147 0.000 2.446 19 L HA 0.532 4.872 4.340 0.000 0.000 0.219 19 L C 1.930 178.830 176.870 0.050 0.000 1.116 19 L CA 1.101 55.984 54.840 0.072 0.000 0.844 19 L CB -0.191 41.907 42.059 0.065 0.000 0.970 19 L HN 0.472 nan 8.230 nan 0.000 0.457 20 A N -0.564 122.280 122.820 0.041 0.000 5.585 20 A HA -0.379 3.941 4.320 0.000 0.000 0.295 20 A C 1.294 178.843 177.584 -0.058 0.000 1.985 20 A CA 1.339 53.376 52.037 -0.000 0.000 0.716 20 A CB -1.495 17.534 19.000 0.049 0.000 1.237 20 A HN 0.410 nan 8.150 nan 0.000 0.371 21 H N 1.417 120.500 119.070 0.021 0.000 2.520 21 H HA 0.193 4.749 4.556 0.000 0.000 0.284 21 H C -0.492 174.846 175.328 0.016 0.000 1.037 21 H CA 0.427 56.485 56.048 0.016 0.000 1.168 21 H CB -0.201 29.566 29.762 0.008 0.000 1.497 21 H HN 0.557 nan 8.280 nan 0.000 0.547 22 D N 1.577 122.044 120.400 0.112 0.000 2.443 22 D HA 0.022 4.662 4.640 0.000 0.000 0.239 22 D C 0.584 176.921 176.300 0.062 0.000 1.136 22 D CA 0.540 54.584 54.000 0.073 0.000 0.879 22 D CB 1.468 42.296 40.800 0.047 0.000 1.195 22 D HN 0.099 nan 8.370 nan 0.000 0.443 23 K N 1.147 121.577 120.400 0.050 0.000 2.098 23 K HA 0.357 4.677 4.320 0.000 0.000 0.261 23 K C -0.455 176.160 176.600 0.024 0.000 0.987 23 K CA -0.879 55.432 56.287 0.040 0.000 0.916 23 K CB 1.111 33.633 32.500 0.036 0.000 1.039 23 K HN 0.170 nan 8.250 nan 0.000 0.455 24 L N 3.823 125.058 121.223 0.020 0.000 2.282 24 L HA 0.372 4.712 4.340 0.000 0.000 0.288 24 L C -0.233 176.641 176.870 0.005 0.000 1.033 24 L CA -0.493 54.353 54.840 0.009 0.000 0.807 24 L CB 0.624 42.688 42.059 0.008 0.000 1.209 24 L HN 0.449 nan 8.230 nan 0.000 0.423 31 D N 7.755 128.115 120.400 -0.067 0.000 2.360 31 D HA 0.254 4.894 4.640 0.000 0.000 0.242 31 D C -1.781 174.531 176.300 0.020 0.000 1.184 31 D CA -1.471 52.518 54.000 -0.018 0.000 0.930 31 D CB 0.523 41.323 40.800 -0.001 0.000 1.161 31 D HN 0.309 nan 8.370 nan 0.000 0.447 32 P HA -0.141 nan 4.420 nan 0.000 0.236 32 P C 0.516 177.859 177.300 0.071 0.000 1.172 32 P CA 1.084 64.213 63.100 0.048 0.000 0.759 32 P CB 0.156 31.875 31.700 0.032 0.000 0.843 33 Q N -1.164 118.681 119.800 0.074 0.000 2.402 33 Q HA 0.249 4.589 4.340 0.000 0.000 0.206 33 Q C 1.303 177.386 176.000 0.139 0.000 0.919 33 Q CA 0.648 56.503 55.803 0.087 0.000 0.923 33 Q CB 0.063 28.841 28.738 0.066 0.000 1.048 33 Q HN 0.272 nan 8.270 nan 0.000 0.515 34 G N 1.401 110.316 108.800 0.191 0.000 2.134 34 G HA2 -0.155 3.806 3.960 0.000 0.000 0.209 34 G HA3 -0.155 3.806 3.960 0.000 0.000 0.209 34 G C -0.576 174.545 174.900 0.367 0.000 0.993 34 G CA -0.417 44.903 45.100 0.367 0.000 0.669 34 G HN 0.195 nan 8.290 nan 0.000 0.519 35 N N 1.195 120.006 118.700 0.184 0.000 2.314 35 N HA 0.480 5.220 4.740 0.000 0.000 0.294 35 N C -2.925 172.598 175.510 0.023 0.000 1.029 35 N CA -1.473 51.656 53.050 0.131 0.000 0.845 35 N CB 2.700 41.243 38.487 0.093 0.000 1.321 35 N HN 0.081 nan 8.380 nan 0.000 0.481 36 P HA -0.011 nan 4.420 nan 0.000 0.265 36 P C 0.109 177.378 177.300 -0.052 0.000 1.222 36 P CA 0.251 63.296 63.100 -0.091 0.000 0.767 36 P CB 1.201 32.854 31.700 -0.078 0.000 0.801 37 D N 3.437 123.796 120.400 -0.068 0.000 2.045 37 D HA 0.035 4.675 4.640 0.000 0.000 0.280 37 D C 1.497 177.772 176.300 -0.041 0.000 1.117 37 D CA 0.636 54.610 54.000 -0.043 0.000 1.001 37 D CB 0.166 40.938 40.800 -0.047 0.000 1.159 37 D HN 0.402 nan 8.370 nan 0.000 0.477 38 G N -1.095 107.682 108.800 -0.038 0.000 2.958 38 G HA2 0.024 3.984 3.960 0.000 0.000 0.225 38 G HA3 0.024 3.984 3.960 0.000 0.000 0.225 38 G C 0.075 174.952 174.900 -0.037 0.000 1.036 38 G CA -0.177 44.903 45.100 -0.033 0.000 0.880 38 G HN 0.318 nan 8.290 nan 0.000 0.557 39 Q N 1.380 121.154 119.800 -0.043 0.000 2.359 39 Q HA 0.271 4.611 4.340 0.000 0.000 0.249 39 Q C -0.192 175.776 176.000 -0.053 0.000 1.181 39 Q CA -0.336 55.441 55.803 -0.044 0.000 0.897 39 Q CB 0.496 29.207 28.738 -0.044 0.000 1.424 39 Q HN 0.301 nan 8.270 nan 0.000 0.478 40 C N 1.702 120.975 119.300 -0.045 0.000 2.347 40 C HA 0.917 5.378 4.460 0.000 0.000 0.366 40 C C 0.632 175.595 174.990 -0.044 0.000 1.241 40 C CA -0.485 58.503 59.018 -0.049 0.000 2.360 40 C CB 0.784 28.501 27.740 -0.039 0.000 2.290 40 C HN 0.916 nan 8.230 nan 0.000 0.587 41 A N 0.020 122.813 122.820 -0.046 0.000 2.515 41 A HA 0.671 4.991 4.320 0.000 0.000 0.292 41 A C -1.689 175.873 177.584 -0.037 0.000 1.065 41 A CA -0.329 51.684 52.037 -0.040 0.000 0.641 41 A CB 0.302 19.275 19.000 -0.044 0.000 1.306 41 A HN 0.692 nan 8.150 nan 0.000 0.441 42 V N 0.497 120.393 119.914 -0.031 0.000 2.435 42 V HA 0.749 4.870 4.120 0.000 0.000 0.290 42 V C 0.501 176.579 176.094 -0.027 0.000 1.030 42 V CA 0.252 62.536 62.300 -0.026 0.000 0.881 42 V CB 1.145 32.956 31.823 -0.020 0.000 0.983 42 V HN 1.676 nan 8.190 nan 0.000 0.445 43 A N 4.546 127.350 122.820 -0.025 0.000 2.413 43 A HA 0.887 5.208 4.320 0.000 0.000 0.307 43 A C -1.082 176.493 177.584 -0.014 0.000 1.087 43 A CA -0.646 51.377 52.037 -0.024 0.000 0.750 43 A CB 1.476 20.457 19.000 -0.031 0.000 1.296 43 A HN 0.745 nan 8.150 nan 0.000 0.423 44 I N 0.977 121.540 120.570 -0.011 0.000 2.385 44 I HA 0.554 4.724 4.170 0.000 0.000 0.294 44 I C -0.897 175.221 176.117 0.001 0.000 0.988 44 I CA -0.054 61.244 61.300 -0.003 0.000 1.265 44 I CB 1.383 39.381 38.000 -0.002 0.000 1.388 44 I HN 0.638 nan 8.210 nan 0.000 0.480 45 D N 4.361 124.767 120.400 0.009 0.000 2.757 45 D HA 0.353 4.993 4.640 0.000 0.000 0.249 45 D C -0.562 175.751 176.300 0.021 0.000 1.168 45 D CA -0.465 53.542 54.000 0.011 0.000 0.870 45 D CB 1.031 41.837 40.800 0.010 0.000 1.411 45 D HN 0.647 nan 8.370 nan 0.000 0.525 46 N N 3.008 121.720 118.700 0.020 0.000 2.299 46 N HA 0.234 4.974 4.740 0.000 0.000 0.246 46 N C 0.335 175.857 175.510 0.019 0.000 1.254 46 N CA -0.302 52.764 53.050 0.026 0.000 0.879 46 N CB 0.520 39.024 38.487 0.029 0.000 1.214 46 N HN 0.287 nan 8.380 nan 0.000 0.510 47 I N -0.134 120.445 120.570 0.016 0.000 3.172 47 I HA 0.300 4.470 4.170 0.000 0.000 0.278 47 I C 0.783 176.908 176.117 0.013 0.000 1.174 47 I CA 0.630 61.938 61.300 0.013 0.000 1.445 47 I CB 0.456 38.464 38.000 0.013 0.000 1.175 47 I HN 0.362 nan 8.210 nan 0.000 0.447 48 G N 2.267 111.076 108.800 0.015 0.000 2.797 48 G HA2 0.014 3.974 3.960 0.000 0.000 0.192 48 G HA3 0.014 3.974 3.960 0.000 0.000 0.192 48 G C -0.127 174.784 174.900 0.019 0.000 1.101 48 G CA -0.245 44.864 45.100 0.014 0.000 0.930 48 G HN 0.444 nan 8.290 nan 0.000 0.512 49 A N 0.370 123.202 122.820 0.020 0.000 2.276 49 A HA 0.864 5.184 4.320 0.000 0.000 0.300 49 A C 1.108 178.709 177.584 0.029 0.000 1.235 49 A CA 0.579 52.632 52.037 0.027 0.000 0.867 49 A CB 0.795 19.808 19.000 0.022 0.000 1.137 49 A HN 1.816 nan 8.150 nan 0.000 0.527 50 G N 0.557 109.380 108.800 0.038 0.000 2.580 50 G HA2 0.441 4.401 3.960 0.000 0.000 0.278 50 G HA3 0.441 4.401 3.960 0.000 0.000 0.278 50 G C 0.379 175.307 174.900 0.046 0.000 1.212 50 G CA 0.166 45.289 45.100 0.039 0.000 0.939 50 G HN 0.841 nan 8.290 nan 0.000 0.513 51 T N -1.448 113.132 114.554 0.042 0.000 2.916 51 T HA 0.415 4.765 4.350 0.000 0.000 0.303 51 T C 1.588 176.330 174.700 0.071 0.000 1.025 51 T CA 1.572 63.699 62.100 0.045 0.000 1.142 51 T CB 0.141 69.031 68.868 0.036 0.000 0.947 51 T HN 2.042 nan 8.240 nan 0.000 0.544 52 G N 3.492 112.343 108.800 0.085 0.000 2.199 52 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 52 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 52 G C 0.012 175.047 174.900 0.226 0.000 0.982 52 G CA 0.390 45.575 45.100 0.141 0.000 0.632 52 G HN 0.774 nan 8.290 nan 0.000 0.529 53 E N -0.939 119.370 120.200 0.181 0.000 2.345 53 E HA 0.469 4.819 4.350 0.000 0.000 0.259 53 E C -0.462 176.294 176.600 0.260 0.000 1.117 53 E CA -0.739 55.803 56.400 0.237 0.000 0.913 53 E CB 0.688 30.474 29.700 0.144 0.000 1.057 53 E HN 0.237 nan 8.360 nan 0.000 0.432 54 W N 1.518 122.737 121.300 -0.134 0.000 2.469 54 W HA 0.374 5.034 4.660 0.000 0.000 0.320 54 W C -0.413 175.999 176.519 -0.178 0.000 1.086 54 W CA -0.477 56.694 57.345 -0.290 0.000 1.211 54 W CB 0.991 29.988 29.460 -0.770 0.000 1.298 54 W HN 0.235 nan 8.180 nan 0.000 0.525 55 V N 1.564 121.463 119.914 -0.026 0.000 3.141 55 V HA 0.692 4.812 4.120 0.000 0.000 0.312 55 V C -1.573 174.495 176.094 -0.043 0.000 1.157 55 V CA -1.470 60.820 62.300 -0.017 0.000 1.041 55 V CB 1.778 33.586 31.823 -0.026 0.000 1.071 55 V HN 0.255 nan 8.190 nan 0.000 0.441 56 L N 1.794 123.004 121.223 -0.021 0.000 2.296 56 L HA 0.687 5.027 4.340 0.000 0.000 0.286 56 L C -0.695 176.156 176.870 -0.031 0.000 1.023 56 L CA -0.237 54.589 54.840 -0.024 0.000 0.812 56 L CB 0.939 42.997 42.059 -0.002 0.000 1.223 56 L HN 0.705 nan 8.230 nan 0.000 0.421 57 L N 5.548 126.745 121.223 -0.043 0.000 2.325 57 L HA 0.744 5.084 4.340 0.000 0.000 0.278 57 L C -0.641 176.211 176.870 -0.030 0.000 1.023 57 L CA -0.904 53.912 54.840 -0.040 0.000 0.811 57 L CB 1.958 43.984 42.059 -0.055 0.000 1.249 57 L HN 0.407 nan 8.230 nan 0.000 0.431 58 V N 1.299 121.199 119.914 -0.024 0.000 2.925 58 V HA 0.415 4.535 4.120 0.000 0.000 0.311 58 V C -0.286 175.797 176.094 -0.019 0.000 1.104 58 V CA -0.317 61.971 62.300 -0.019 0.000 0.954 58 V CB 2.699 34.514 31.823 -0.013 0.000 1.022 58 V HN 0.783 nan 8.190 nan 0.000 0.427 59 S N 4.267 119.957 115.700 -0.018 0.000 2.405 59 S HA 0.663 5.133 4.470 0.000 0.000 0.291 59 S C 0.382 174.973 174.600 -0.015 0.000 1.137 59 S CA 0.370 58.559 58.200 -0.018 0.000 1.061 59 S CB 0.495 63.685 63.200 -0.018 0.000 1.001 59 S HN 1.181 nan 8.310 nan 0.000 0.507 60 G N 1.821 110.611 108.800 -0.016 0.000 3.214 60 G HA2 0.832 4.792 3.960 0.000 0.000 0.188 60 G HA3 0.832 4.792 3.960 0.000 0.000 0.188 60 G C -0.664 174.226 174.900 -0.016 0.000 1.126 60 G CA -0.136 44.956 45.100 -0.014 0.000 0.796 60 G HN 0.919 nan 8.290 nan 0.000 0.631 75 D N 2.120 122.506 120.400 -0.024 0.000 2.526 75 D HA 0.373 5.013 4.640 0.000 0.000 0.293 75 D C 0.446 176.732 176.300 -0.023 0.000 1.081 75 D CA 0.442 54.428 54.000 -0.023 0.000 0.924 75 D CB 0.569 41.355 40.800 -0.023 0.000 1.498 75 D HN 0.446 nan 8.370 nan 0.000 0.497 76 L N 1.165 122.373 121.223 -0.024 0.000 2.289 76 L HA 0.435 4.776 4.340 0.000 0.000 0.285 76 L C -0.621 176.235 176.870 -0.022 0.000 1.049 76 L CA -0.620 54.204 54.840 -0.026 0.000 0.804 76 L CB 1.733 43.773 42.059 -0.032 0.000 1.195 76 L HN 0.183 nan 8.230 nan 0.000 0.428 77 C N 4.106 123.393 119.300 -0.021 0.000 2.609 77 C HA 0.585 5.045 4.460 0.000 0.000 0.313 77 C C -0.398 174.583 174.990 -0.016 0.000 1.175 77 C CA -0.695 58.314 59.018 -0.015 0.000 1.434 77 C CB 1.673 29.407 27.740 -0.011 0.000 2.005 77 C HN 0.626 nan 8.230 nan 0.000 0.471 78 V N 8.323 128.230 119.914 -0.012 0.000 2.406 78 V HA 0.480 4.601 4.120 0.000 0.000 0.272 78 V C 0.594 176.686 176.094 -0.004 0.000 1.043 78 V CA 0.142 62.435 62.300 -0.011 0.000 0.915 78 V CB 0.926 32.743 31.823 -0.010 0.000 0.988 78 V HN 0.867 nan 8.190 nan 0.000 0.466 79 I N 4.613 125.181 120.570 -0.003 0.000 4.082 79 I HA 0.750 4.920 4.170 0.000 0.000 0.337 79 I C 0.655 176.776 176.117 0.007 0.000 1.352 79 I CA 0.146 61.447 61.300 0.002 0.000 1.097 79 I CB 0.265 38.265 38.000 0.001 0.000 1.048 79 I HN 0.677 nan 8.210 nan 0.000 0.393 80 G N 1.440 110.245 108.800 0.008 0.000 2.673 80 G HA2 0.636 4.596 3.960 0.000 0.000 0.292 80 G HA3 0.636 4.596 3.960 0.000 0.000 0.292 80 G C -1.572 173.341 174.900 0.021 0.000 1.450 80 G CA -0.617 44.492 45.100 0.016 0.000 0.837 80 G HN 0.070 nan 8.290 nan 0.000 0.505 81 I N 0.950 121.538 120.570 0.031 0.000 2.404 81 I HA 0.327 4.497 4.170 0.000 0.000 0.293 81 I C -0.083 176.070 176.117 0.060 0.000 0.992 81 I CA -1.095 60.232 61.300 0.045 0.000 1.149 81 I CB 2.094 40.121 38.000 0.045 0.000 1.315 81 I HN 0.097 nan 8.210 nan 0.000 0.446 82 V N 5.956 125.919 119.914 0.082 0.000 2.455 82 V HA 0.047 4.167 4.120 0.000 0.000 0.273 82 V C 0.473 176.664 176.094 0.162 0.000 1.045 82 V CA 0.050 62.411 62.300 0.101 0.000 0.976 82 V CB 0.959 32.832 31.823 0.083 0.000 0.993 82 V HN 0.707 nan 8.190 nan 0.000 0.475 83 D N 2.972 123.440 120.400 0.115 0.000 2.240 83 D HA 0.080 4.720 4.640 0.000 0.000 0.206 83 D C 0.778 177.086 176.300 0.014 0.000 0.963 83 D CA 0.807 54.830 54.000 0.038 0.000 0.863 83 D CB 0.525 41.310 40.800 -0.025 0.000 0.973 83 D HN 0.908 nan 8.370 nan 0.000 0.501 84 E N -1.596 118.690 120.200 0.144 0.000 2.403 84 E HA 0.417 4.767 4.350 0.000 0.000 0.280 84 E C -1.808 174.914 176.600 0.203 0.000 1.101 84 E CA -0.853 55.656 56.400 0.183 0.000 0.856 84 E CB 1.247 30.989 29.700 0.070 0.000 1.303 84 E HN -0.232 nan 8.360 nan 0.000 0.441 85 V N 0.995 121.031 119.914 0.204 0.000 2.760 85 V HA 0.544 4.664 4.120 0.000 0.000 0.309 85 V C -0.850 175.312 176.094 0.113 0.000 1.077 85 V CA -0.810 61.585 62.300 0.158 0.000 0.910 85 V CB 1.804 33.746 31.823 0.199 0.000 1.008 85 V HN 0.597 nan 8.190 nan 0.000 0.424 86 V N 3.485 123.453 119.914 0.089 0.000 2.487 86 V HA 0.616 4.736 4.120 0.000 0.000 0.298 86 V C 0.468 176.600 176.094 0.063 0.000 1.028 86 V CA 0.043 62.382 62.300 0.065 0.000 0.860 86 V CB 1.605 33.457 31.823 0.049 0.000 0.991 86 V HN 1.082 nan 8.190 nan 0.000 0.427 87 S N 3.834 119.569 115.700 0.058 0.000 3.884 87 S HA 0.401 4.871 4.470 0.000 0.000 0.212 87 S C 1.370 175.993 174.600 0.038 0.000 1.037 87 S CA 0.278 58.510 58.200 0.053 0.000 1.611 87 S CB 0.122 63.359 63.200 0.061 0.000 0.898 87 S HN 1.052 nan 8.310 nan 0.000 0.672 88 G N 0.011 108.832 108.800 0.034 0.000 3.266 88 G HA2 0.421 4.382 3.960 0.000 0.000 0.238 88 G HA3 0.421 4.382 3.960 0.000 0.000 0.238 88 G C 0.998 175.911 174.900 0.021 0.000 1.076 88 G CA 0.049 45.165 45.100 0.026 0.000 1.804 88 G HN 1.824 nan 8.290 nan 0.000 0.600 89 G N -1.162 107.651 108.800 0.021 0.000 2.175 89 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 89 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 89 G C 0.200 175.108 174.900 0.013 0.000 0.982 89 G CA 0.327 45.436 45.100 0.015 0.000 0.641 89 G HN 0.720 nan 8.290 nan 0.000 0.527 90 Q N -0.683 119.128 119.800 0.019 0.000 2.345 90 Q HA 0.663 5.003 4.340 0.000 0.000 0.268 90 Q C -0.040 175.972 176.000 0.021 0.000 1.054 90 Q CA -0.630 55.182 55.803 0.015 0.000 0.835 90 Q CB 2.467 31.217 28.738 0.019 0.000 1.339 90 Q HN 0.200 nan 8.270 nan 0.000 0.447 91 V N 5.137 125.055 119.914 0.006 0.000 2.339 91 V HA 0.088 4.208 4.120 0.000 0.000 0.261 91 V C 0.984 177.084 176.094 0.009 0.000 1.058 91 V CA 0.127 62.431 62.300 0.007 0.000 0.897 91 V CB -0.085 31.722 31.823 -0.027 0.000 1.052 91 V HN 0.790 nan 8.190 nan 0.000 0.480 92 I N 1.808 122.406 120.570 0.046 0.000 3.059 92 I HA 0.334 4.504 4.170 0.000 0.000 0.270 92 I C 0.358 176.503 176.117 0.046 0.000 1.238 92 I CA 0.935 62.275 61.300 0.067 0.000 1.478 92 I CB 0.144 38.221 38.000 0.129 0.000 1.097 92 I HN 0.453 nan 8.210 nan 0.000 0.455 93 F N 1.889 121.727 119.950 -0.186 0.000 2.650 93 F HA 0.563 5.090 4.527 0.000 0.000 0.310 93 F C -1.502 174.161 175.800 -0.230 0.000 1.112 93 F CA -0.742 57.022 58.000 -0.394 0.000 0.986 93 F CB 1.414 39.830 39.000 -0.975 0.000 1.285 93 F HN -0.010 nan 8.300 nan 0.000 0.440 94 H N 5.095 123.274 119.070 -1.485 0.000 3.083 94 H HA 0.231 4.788 4.556 0.000 0.000 0.339 94 H C -1.410 173.286 175.328 -1.054 0.000 1.020 94 H CA -0.727 54.761 56.048 -0.933 0.000 1.360 94 H CB 1.884 31.379 29.762 -0.445 0.000 1.811 94 H HN 0.887 nan 8.280 nan 0.000 0.493 95 K N 5.114 124.863 120.400 -1.086 0.000 2.472 95 K HA 0.055 4.375 4.320 0.000 0.000 0.280 95 K C 0.023 176.404 176.600 -0.364 0.000 1.028 95 K CA -0.403 55.555 56.287 -0.548 0.000 1.045 95 K CB 0.233 32.596 32.500 -0.228 0.000 0.902 95 K HN 0.352 nan 8.250 nan 0.000 0.478 96 L N 0.000 121.110 121.223 -0.188 0.000 2.949 96 L HA 0.000 4.340 4.340 0.000 0.000 0.249 96 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 96 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502