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 1r8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE RLVDTDGKPI ENDGAEYYIL PSVRGKGGGL VLAKSGGEKc PLSVVQSPSE DATA SEQUENCE LSNGLPVRFK ASPRSKYISV GMLLGIEVIE SPEcAPKPSM WSVKSG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.265 176.300 -0.059 0.000 0.893 1 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 1 R CB 0.000 30.270 30.300 -0.051 0.000 0.687 2 L N 2.803 123.980 121.223 -0.077 0.000 2.315 2 L HA 0.524 4.864 4.340 0.000 0.000 0.283 2 L C -0.431 176.378 176.870 -0.101 0.000 1.089 2 L CA -0.065 54.715 54.840 -0.100 0.000 0.833 2 L CB 0.840 42.816 42.059 -0.139 0.000 1.170 2 L HN 0.562 nan 8.230 nan 0.000 0.442 3 V N 1.584 121.450 119.914 -0.080 0.000 3.130 3 V HA 0.745 4.866 4.120 0.000 0.000 0.310 3 V C -0.561 175.512 176.094 -0.035 0.000 1.158 3 V CA -0.888 61.376 62.300 -0.060 0.000 1.029 3 V CB 1.710 33.510 31.823 -0.039 0.000 1.057 3 V HN 0.769 nan 8.190 nan 0.000 0.436 4 D N 0.241 120.650 120.400 0.015 0.000 2.414 4 D HA 0.220 4.860 4.640 0.000 0.000 0.259 4 D C 1.376 177.725 176.300 0.082 0.000 1.269 4 D CA 0.506 54.559 54.000 0.087 0.000 1.028 4 D CB 0.279 41.224 40.800 0.241 0.000 1.093 4 D HN 0.904 nan 8.370 nan 0.000 0.545 5 T N -3.768 110.853 114.554 0.112 0.000 2.962 5 T HA -0.119 4.231 4.350 0.000 0.000 0.270 5 T C 0.627 175.366 174.700 0.065 0.000 1.088 5 T CA 0.876 63.026 62.100 0.082 0.000 1.127 5 T CB -0.320 68.604 68.868 0.094 0.000 0.883 5 T HN 0.384 nan 8.240 nan 0.000 0.493 6 D N 1.314 121.757 120.400 0.073 0.000 2.325 6 D HA 0.261 4.901 4.640 0.000 0.000 0.225 6 D C 1.510 177.833 176.300 0.038 0.000 1.096 6 D CA 0.536 54.568 54.000 0.052 0.000 0.844 6 D CB -0.023 40.811 40.800 0.057 0.000 0.925 6 D HN 0.614 nan 8.370 nan 0.000 0.513 7 G N 1.610 110.429 108.800 0.032 0.000 2.153 7 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 7 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 7 G C 0.306 175.203 174.900 -0.004 0.000 0.994 7 G CA 0.049 45.155 45.100 0.009 0.000 0.698 7 G HN 0.217 nan 8.290 nan 0.000 0.521 8 K N 0.983 121.393 120.400 0.018 0.000 2.110 8 K HA 0.424 4.744 4.320 0.000 0.000 0.263 8 K C -2.259 174.330 176.600 -0.018 0.000 0.975 8 K CA -1.879 54.408 56.287 0.001 0.000 0.895 8 K CB 1.962 34.495 32.500 0.056 0.000 1.060 8 K HN 0.055 nan 8.250 nan 0.000 0.448 9 P HA 0.034 nan 4.420 nan 0.000 0.268 9 P C -0.140 177.209 177.300 0.082 0.000 1.208 9 P CA 0.238 63.261 63.100 -0.128 0.000 0.777 9 P CB 0.451 31.875 31.700 -0.459 0.000 0.875 10 I N 1.752 122.334 120.570 0.019 0.000 2.395 10 I HA 0.116 4.286 4.170 0.000 0.000 0.289 10 I C 1.224 177.436 176.117 0.157 0.000 1.023 10 I CA -0.274 60.980 61.300 -0.077 0.000 1.350 10 I CB 0.257 37.971 38.000 -0.477 0.000 1.409 10 I HN 0.254 nan 8.210 nan 0.000 0.507 11 E N 4.469 124.839 120.200 0.284 0.000 2.373 11 E HA 0.027 4.377 4.350 0.000 0.000 0.267 11 E C -0.303 176.358 176.600 0.101 0.000 1.032 11 E CA -0.349 56.141 56.400 0.149 0.000 0.889 11 E CB 0.662 30.463 29.700 0.169 0.000 0.984 11 E HN 0.350 nan 8.360 nan 0.000 0.425 12 N N 2.642 121.330 118.700 -0.020 0.000 2.422 12 N HA -0.004 4.737 4.740 0.000 0.000 0.264 12 N C -0.873 174.640 175.510 0.005 0.000 1.063 12 N CA 0.016 53.074 53.050 0.013 0.000 0.959 12 N CB 0.524 38.996 38.487 -0.025 0.000 1.087 12 N HN 0.471 nan 8.380 nan 0.000 0.483 13 D N 1.627 122.052 120.400 0.042 0.000 2.705 13 D HA -0.148 4.492 4.640 0.000 0.000 0.240 13 D C 0.059 176.353 176.300 -0.011 0.000 1.137 13 D CA 1.658 55.660 54.000 0.003 0.000 0.677 13 D CB -0.975 39.816 40.800 -0.014 0.000 1.049 13 D HN 0.737 nan 8.370 nan 0.000 0.427 14 G N -0.871 107.939 108.800 0.017 0.000 3.420 14 G HA2 0.652 4.612 3.960 0.000 0.000 0.183 14 G HA3 0.652 4.612 3.960 0.000 0.000 0.183 14 G C 0.099 174.992 174.900 -0.013 0.000 1.315 14 G CA 0.276 45.371 45.100 -0.007 0.000 0.958 14 G HN 0.789 nan 8.290 nan 0.000 0.745 15 A N 0.019 122.834 122.820 -0.008 0.000 2.547 15 A HA 0.460 4.780 4.320 0.000 0.000 0.233 15 A C 0.154 177.596 177.584 -0.237 0.000 1.067 15 A CA 0.498 52.444 52.037 -0.152 0.000 0.763 15 A CB -0.200 18.655 19.000 -0.242 0.000 1.007 15 A HN 0.503 nan 8.150 nan 0.000 0.506 16 E N -0.661 119.303 120.200 -0.393 0.000 2.283 16 E HA 0.522 4.872 4.350 0.000 0.000 0.271 16 E C -1.530 174.603 176.600 -0.779 0.000 1.031 16 E CA 0.086 56.227 56.400 -0.432 0.000 0.868 16 E CB 0.972 30.449 29.700 -0.372 0.000 1.094 16 E HN 0.583 nan 8.360 nan 0.000 0.401 17 Y N 0.139 120.228 120.300 -0.353 0.000 2.512 17 Y HA 0.330 4.880 4.550 0.001 0.000 0.348 17 Y C -0.967 174.674 175.900 -0.432 0.000 0.990 17 Y CA -0.973 56.967 58.100 -0.266 0.000 1.033 17 Y CB 1.184 39.658 38.460 0.022 0.000 1.259 17 Y HN 0.425 nan 8.280 nan 0.000 0.461 18 Y N 2.174 122.567 120.300 0.156 0.000 2.334 18 Y HA 0.533 5.083 4.550 -0.000 0.000 0.328 18 Y C -0.139 175.858 175.900 0.161 0.000 1.130 18 Y CA -0.909 57.261 58.100 0.117 0.000 1.163 18 Y CB 0.876 39.384 38.460 0.079 0.000 1.207 18 Y HN 0.321 nan 8.280 nan 0.000 0.471 19 I N 5.061 125.810 120.570 0.298 0.000 2.307 19 I HA 0.307 4.478 4.170 0.000 0.000 0.289 19 I C -0.801 175.447 176.117 0.219 0.000 1.021 19 I CA -0.176 61.276 61.300 0.254 0.000 1.224 19 I CB 0.431 38.593 38.000 0.269 0.000 1.376 19 I HN 0.362 nan 8.210 nan 0.000 0.470 20 L N 7.634 128.964 121.223 0.179 0.000 2.354 20 L HA 0.608 4.948 4.340 0.000 0.000 0.269 20 L C -2.155 174.776 176.870 0.102 0.000 1.005 20 L CA -1.953 52.966 54.840 0.131 0.000 0.819 20 L CB 1.800 43.929 42.059 0.116 0.000 1.311 20 L HN 0.377 nan 8.230 nan 0.000 0.423 21 P HA 0.175 nan 4.420 nan 0.000 0.271 21 P C 0.069 177.400 177.300 0.052 0.000 1.216 21 P CA -0.236 62.901 63.100 0.061 0.000 0.771 21 P CB 1.477 33.205 31.700 0.047 0.000 0.864 22 S N 1.004 116.732 115.700 0.046 0.000 2.368 22 S HA -0.013 4.457 4.470 0.000 0.000 0.224 22 S C 1.079 175.696 174.600 0.029 0.000 1.029 22 S CA 0.430 58.652 58.200 0.037 0.000 0.988 22 S CB -0.211 63.009 63.200 0.032 0.000 0.838 22 S HN 0.370 nan 8.310 nan 0.000 0.462 23 V N 2.985 122.915 119.914 0.026 0.000 2.686 23 V HA 0.194 4.315 4.120 0.000 0.000 0.295 23 V C 0.635 176.740 176.094 0.019 0.000 1.055 23 V CA -0.190 62.122 62.300 0.020 0.000 1.050 23 V CB 0.555 32.389 31.823 0.018 0.000 0.984 23 V HN 0.292 nan 8.190 nan 0.000 0.482 24 R N 2.053 122.562 120.500 0.015 0.000 2.549 24 R HA 0.574 4.914 4.340 0.000 0.000 0.267 24 R C 1.232 177.538 176.300 0.010 0.000 1.045 24 R CA 0.144 56.251 56.100 0.013 0.000 1.115 24 R CB 0.707 31.013 30.300 0.010 0.000 1.121 24 R HN 1.070 nan 8.270 nan 0.000 0.543 25 G N 0.633 109.438 108.800 0.008 0.000 2.159 25 G HA2 -0.312 3.648 3.960 0.000 0.000 0.256 25 G HA3 -0.312 3.648 3.960 0.000 0.000 0.256 25 G C 0.097 175.002 174.900 0.007 0.000 0.977 25 G CA 0.306 45.410 45.100 0.007 0.000 0.652 25 G HN 0.519 nan 8.290 nan 0.000 0.531 26 K N 0.226 120.632 120.400 0.010 0.000 3.253 26 K HA 0.516 4.836 4.320 0.000 0.000 0.174 26 K C 0.685 177.293 176.600 0.013 0.000 1.071 26 K CA 0.049 56.343 56.287 0.011 0.000 0.836 26 K CB 0.855 33.362 32.500 0.012 0.000 0.922 26 K HN 1.526 nan 8.250 nan 0.000 0.565 27 G N 0.081 108.888 108.800 0.011 0.000 2.781 27 G HA2 -0.170 3.790 3.960 0.000 0.000 0.683 27 G HA3 -0.170 3.790 3.960 0.000 0.000 0.683 27 G C 0.064 174.975 174.900 0.018 0.000 1.390 27 G CA -0.640 44.468 45.100 0.013 0.000 0.850 27 G HN 0.466 nan 8.290 nan 0.000 0.557 28 G N -0.534 108.277 108.800 0.019 0.000 2.736 28 G HA2 0.884 4.844 3.960 0.000 0.000 0.229 28 G HA3 0.884 4.844 3.960 0.000 0.000 0.229 28 G C 0.907 175.832 174.900 0.042 0.000 1.380 28 G CA 0.279 45.391 45.100 0.021 0.000 1.040 28 G HN 1.838 nan 8.290 nan 0.000 0.568 29 G N -1.431 107.398 108.800 0.048 0.000 2.634 29 G HA2 0.437 4.397 3.960 0.000 0.000 0.255 29 G HA3 0.437 4.397 3.960 0.000 0.000 0.255 29 G C -0.033 174.936 174.900 0.115 0.000 1.205 29 G CA -0.680 44.477 45.100 0.096 0.000 0.884 29 G HN 0.495 nan 8.290 nan 0.000 0.549 30 L N 0.041 121.365 121.223 0.168 0.000 2.426 30 L HA 0.433 4.773 4.340 0.000 0.000 0.271 30 L C 0.655 177.630 176.870 0.176 0.000 1.169 30 L CA -0.039 54.907 54.840 0.176 0.000 0.836 30 L CB 1.015 43.241 42.059 0.278 0.000 1.112 30 L HN 0.351 nan 8.230 nan 0.000 0.465 31 V N 4.263 124.253 119.914 0.127 0.000 3.189 31 V HA 0.566 4.686 4.120 0.000 0.000 0.312 31 V C -1.303 174.840 176.094 0.082 0.000 1.452 31 V CA -0.620 61.747 62.300 0.112 0.000 1.006 31 V CB 2.464 34.334 31.823 0.078 0.000 1.083 31 V HN 0.552 nan 8.190 nan 0.000 0.481 32 L N 1.238 122.496 121.223 0.059 0.000 2.370 32 L HA 0.978 5.318 4.340 0.000 0.000 0.266 32 L C -0.539 176.342 176.870 0.018 0.000 1.002 32 L CA -0.306 54.555 54.840 0.034 0.000 0.818 32 L CB 1.921 44.007 42.059 0.045 0.000 1.325 32 L HN 0.895 nan 8.230 nan 0.000 0.418 33 A N 1.560 124.381 122.820 0.002 0.000 2.587 33 A HA 0.636 4.957 4.320 0.000 0.000 0.293 33 A C -1.478 176.103 177.584 -0.006 0.000 1.087 33 A CA -0.806 51.231 52.037 -0.001 0.000 0.692 33 A CB 1.636 20.633 19.000 -0.004 0.000 1.291 33 A HN 0.628 nan 8.150 nan 0.000 0.407 34 K N 1.097 121.495 120.400 -0.004 0.000 2.339 34 K HA 0.526 4.846 4.320 0.000 0.000 0.286 34 K C -0.514 176.080 176.600 -0.010 0.000 1.050 34 K CA 0.158 56.442 56.287 -0.006 0.000 0.956 34 K CB 1.042 33.540 32.500 -0.003 0.000 0.990 34 K HN 0.494 nan 8.250 nan 0.000 0.475 35 S N 1.166 116.858 115.700 -0.013 0.000 2.513 35 S HA 0.553 5.023 4.470 0.000 0.000 0.299 35 S C 0.647 175.240 174.600 -0.013 0.000 1.087 35 S CA -0.119 58.072 58.200 -0.015 0.000 1.012 35 S CB 1.766 64.952 63.200 -0.023 0.000 1.044 35 S HN 0.957 nan 8.310 nan 0.000 0.485 36 G N 3.130 111.923 108.800 -0.011 0.000 2.692 36 G HA2 -0.338 3.622 3.960 0.000 0.000 0.339 36 G HA3 -0.338 3.622 3.960 0.000 0.000 0.339 36 G C 1.023 175.919 174.900 -0.007 0.000 1.226 36 G CA 0.522 45.617 45.100 -0.009 0.000 0.979 36 G HN 1.272 nan 8.290 nan 0.000 0.549 37 G N 0.805 109.601 108.800 -0.007 0.000 2.985 37 G HA2 0.410 4.370 3.960 0.000 0.000 0.209 37 G HA3 0.410 4.370 3.960 0.000 0.000 0.209 37 G C 0.537 175.434 174.900 -0.005 0.000 1.165 37 G CA 0.875 45.971 45.100 -0.005 0.000 0.776 37 G HN 0.723 nan 8.290 nan 0.000 0.541 38 E N 0.243 120.439 120.200 -0.006 0.000 2.414 38 E HA 0.146 4.496 4.350 0.000 0.000 0.263 38 E C 0.344 176.942 176.600 -0.003 0.000 1.000 38 E CA 0.269 56.666 56.400 -0.005 0.000 0.914 38 E CB 0.771 30.466 29.700 -0.007 0.000 0.948 38 E HN 0.182 nan 8.360 nan 0.000 0.444 39 K N 1.105 121.505 120.400 -0.001 0.000 2.373 39 K HA 0.149 4.470 4.320 0.000 0.000 0.202 39 K C -0.175 176.426 176.600 0.002 0.000 1.025 39 K CA -0.179 56.108 56.287 0.000 0.000 1.115 39 K CB 0.574 33.074 32.500 0.000 0.000 0.858 39 K HN 0.323 nan 8.250 nan 0.000 0.525 40 c N 1.655 120.256 118.600 0.002 0.000 2.498 40 c HA 0.478 5.048 4.570 0.000 0.000 0.316 40 c C -2.801 171.291 174.090 0.004 0.000 1.209 40 c CA -2.382 53.949 56.329 0.004 0.000 1.518 40 c CB 1.052 43.566 42.510 0.006 0.000 2.147 40 c HN 0.101 nan 8.230 nan 0.000 0.483 41 P HA 0.270 nan 4.420 nan 0.000 0.271 41 P C 0.081 177.386 177.300 0.008 0.000 1.380 41 P CA 0.455 63.559 63.100 0.007 0.000 0.992 41 P CB 0.008 31.716 31.700 0.012 0.000 1.230 42 L N 0.346 121.569 121.223 -0.000 0.000 2.781 42 L HA 0.179 4.519 4.340 0.000 0.000 0.245 42 L C 0.538 177.394 176.870 -0.022 0.000 1.118 42 L CA 0.302 55.141 54.840 -0.001 0.000 0.918 42 L CB 0.385 42.443 42.059 -0.002 0.000 1.246 42 L HN 0.114 nan 8.230 nan 0.000 0.526 43 S N 0.542 116.221 115.700 -0.034 0.000 2.480 43 S HA 0.350 4.820 4.470 0.000 0.000 0.286 43 S C 0.062 174.610 174.600 -0.085 0.000 1.180 43 S CA -0.414 57.746 58.200 -0.067 0.000 1.075 43 S CB 2.194 65.361 63.200 -0.055 0.000 0.996 43 S HN -0.140 nan 8.310 nan 0.000 0.487 44 V N 4.970 124.782 119.914 -0.169 0.000 2.521 44 V HA 0.340 4.460 4.120 0.000 0.000 0.286 44 V C 0.308 176.318 176.094 -0.140 0.000 1.034 44 V CA -0.048 62.131 62.300 -0.202 0.000 1.045 44 V CB 0.374 31.888 31.823 -0.515 0.000 0.974 44 V HN 0.709 nan 8.190 nan 0.000 0.480 45 V N 3.121 122.999 119.914 -0.061 0.000 3.159 45 V HA 0.657 4.778 4.120 0.000 0.000 0.308 45 V C -0.504 175.592 176.094 0.004 0.000 1.190 45 V CA -1.090 61.188 62.300 -0.035 0.000 1.037 45 V CB 1.970 33.780 31.823 -0.023 0.000 1.060 45 V HN 0.897 nan 8.190 nan 0.000 0.437 46 Q N 1.638 121.444 119.800 0.010 0.000 2.299 46 Q HA 0.506 4.846 4.340 0.000 0.000 0.246 46 Q C 0.256 176.271 176.000 0.025 0.000 0.935 46 Q CA 0.045 55.867 55.803 0.032 0.000 0.887 46 Q CB 1.386 30.145 28.738 0.036 0.000 1.223 46 Q HN 1.090 nan 8.270 nan 0.000 0.439 47 S N 2.410 118.130 115.700 0.033 0.000 2.552 47 S HA 0.061 4.532 4.470 0.000 0.000 0.289 47 S C -1.666 172.942 174.600 0.013 0.000 1.304 47 S CA -1.042 57.172 58.200 0.022 0.000 1.063 47 S CB 0.406 63.618 63.200 0.020 0.000 0.848 47 S HN 0.625 nan 8.310 nan 0.000 0.499 48 P HA -0.026 nan 4.420 nan 0.000 0.218 48 P C 0.203 177.505 177.300 0.003 0.000 1.148 48 P CA 0.688 63.791 63.100 0.005 0.000 0.822 48 P CB 0.071 31.772 31.700 0.003 0.000 0.784 49 S N -0.507 115.194 115.700 0.002 0.000 2.475 49 S HA 0.123 4.593 4.470 0.000 0.000 0.281 49 S C 1.059 175.658 174.600 -0.002 0.000 1.198 49 S CA -0.427 57.772 58.200 -0.002 0.000 1.063 49 S CB 0.418 63.615 63.200 -0.006 0.000 0.972 49 S HN -0.140 nan 8.310 nan 0.000 0.486 50 E N 3.672 123.871 120.200 -0.001 0.000 2.265 50 E HA -0.049 4.302 4.350 0.000 0.000 0.196 50 E C 1.402 177.997 176.600 -0.008 0.000 0.996 50 E CA 1.000 57.400 56.400 -0.000 0.000 0.832 50 E CB -0.129 29.572 29.700 0.001 0.000 0.756 50 E HN 0.713 nan 8.360 nan 0.000 0.491 51 L N -0.223 120.991 121.223 -0.014 0.000 2.313 51 L HA 0.038 4.378 4.340 0.000 0.000 0.214 51 L C 1.220 178.065 176.870 -0.042 0.000 1.119 51 L CA 0.083 54.908 54.840 -0.025 0.000 0.809 51 L CB -0.081 41.964 42.059 -0.023 0.000 0.933 51 L HN -0.031 nan 8.230 nan 0.000 0.449 52 S N 0.343 116.020 115.700 -0.038 0.000 2.528 52 S HA 0.092 4.562 4.470 0.000 0.000 0.277 52 S C 1.083 175.635 174.600 -0.081 0.000 1.297 52 S CA -0.608 57.557 58.200 -0.059 0.000 1.052 52 S CB 0.580 63.761 63.200 -0.032 0.000 0.917 52 S HN 0.212 nan 8.310 nan 0.000 0.492 53 N N 3.411 122.003 118.700 -0.181 0.000 2.515 53 N HA 0.125 4.866 4.740 0.000 0.000 0.185 53 N C 1.226 176.682 175.510 -0.090 0.000 1.109 53 N CA 0.787 53.676 53.050 -0.267 0.000 0.903 53 N CB -0.406 37.595 38.487 -0.810 0.000 0.969 53 N HN 0.911 nan 8.380 nan 0.000 0.450 54 G N 0.874 109.661 108.800 -0.021 0.000 2.539 54 G HA2 -0.281 3.679 3.960 0.000 0.000 0.256 54 G HA3 -0.281 3.679 3.960 0.000 0.000 0.256 54 G C -0.560 174.458 174.900 0.195 0.000 1.233 54 G CA -0.342 44.815 45.100 0.096 0.000 0.936 54 G HN 0.184 nan 8.290 nan 0.000 0.571 55 L N 2.468 123.833 121.223 0.238 0.000 2.334 55 L HA 0.533 4.873 4.340 0.000 0.000 0.275 55 L C -1.675 175.315 176.870 0.200 0.000 1.036 55 L CA -2.000 52.978 54.840 0.230 0.000 0.807 55 L CB 2.010 44.150 42.059 0.135 0.000 1.231 55 L HN 0.489 nan 8.230 nan 0.000 0.438 56 P HA 0.159 nan 4.420 nan 0.000 0.275 56 P C -0.941 176.211 177.300 -0.246 0.000 1.228 56 P CA -0.185 62.707 63.100 -0.347 0.000 0.786 56 P CB 1.462 32.929 31.700 -0.387 0.000 0.927 57 V N 0.643 120.353 119.914 -0.340 0.000 2.960 57 V HA 0.715 4.836 4.120 0.000 0.000 0.315 57 V C -0.360 175.449 176.094 -0.475 0.000 1.087 57 V CA -1.308 60.737 62.300 -0.426 0.000 0.982 57 V CB 2.213 33.656 31.823 -0.634 0.000 1.039 57 V HN 0.514 nan 8.190 nan 0.000 0.437 58 R N 1.587 121.807 120.500 -0.466 0.000 2.494 58 R HA 0.644 4.984 4.340 0.000 0.000 0.305 58 R C -1.612 174.405 176.300 -0.471 0.000 0.959 58 R CA -0.601 55.288 56.100 -0.352 0.000 0.864 58 R CB 1.411 31.598 30.300 -0.189 0.000 1.159 58 R HN 0.716 nan 8.270 nan 0.000 0.446 59 F N 2.926 122.831 119.950 -0.075 0.000 2.384 59 F HA 0.383 4.910 4.527 -0.000 0.000 0.338 59 F C 0.424 176.172 175.800 -0.086 0.000 1.103 59 F CA -0.250 57.679 58.000 -0.119 0.000 1.157 59 F CB 1.220 40.139 39.000 -0.135 0.000 1.167 59 F HN 0.128 nan 8.300 nan 0.000 0.529 60 K N 3.091 123.546 120.400 0.091 0.000 2.616 60 K HA 0.655 4.975 4.320 0.000 0.000 0.241 60 K C -1.087 175.534 176.600 0.036 0.000 0.961 60 K CA -0.417 55.891 56.287 0.034 0.000 0.942 60 K CB 1.890 34.387 32.500 -0.005 0.000 1.153 60 K HN 0.646 nan 8.250 nan 0.000 0.452 61 A N 1.308 124.144 122.820 0.027 0.000 2.330 61 A HA 0.414 4.734 4.320 0.000 0.000 0.327 61 A C 1.014 178.600 177.584 0.004 0.000 1.155 61 A CA -0.470 51.575 52.037 0.013 0.000 0.803 61 A CB 1.455 20.456 19.000 0.001 0.000 1.208 61 A HN 0.554 nan 8.150 nan 0.000 0.477 62 S N 1.083 116.785 115.700 0.003 0.000 2.368 62 S HA 0.035 4.505 4.470 0.000 0.000 0.224 62 S C -1.255 173.344 174.600 -0.002 0.000 1.029 62 S CA 0.769 58.969 58.200 0.001 0.000 0.988 62 S CB -1.060 62.141 63.200 0.003 0.000 0.838 62 S HN 0.742 nan 8.310 nan 0.000 0.462 63 P HA 0.061 nan 4.420 nan 0.000 0.264 63 P C -0.300 176.996 177.300 -0.006 0.000 1.179 63 P CA 0.225 63.323 63.100 -0.003 0.000 0.763 63 P CB 0.272 31.970 31.700 -0.003 0.000 0.806 64 R N 2.213 122.709 120.500 -0.007 0.000 2.893 64 R HA 0.261 4.601 4.340 0.000 0.000 0.243 64 R C -0.367 175.927 176.300 -0.010 0.000 1.481 64 R CA -0.099 55.994 56.100 -0.012 0.000 1.250 64 R CB -1.330 28.963 30.300 -0.012 0.000 1.213 64 R HN 0.516 nan 8.270 nan 0.000 0.609 65 S N 0.400 116.093 115.700 -0.012 0.000 2.536 65 S HA 0.434 4.904 4.470 0.000 0.000 0.298 65 S C 0.498 175.071 174.600 -0.046 0.000 1.083 65 S CA -1.049 57.149 58.200 -0.004 0.000 0.995 65 S CB 2.465 65.675 63.200 0.016 0.000 1.058 65 S HN 0.357 nan 8.310 nan 0.000 0.488 66 K N -0.059 120.295 120.400 -0.076 0.000 2.228 66 K HA 0.116 4.436 4.320 0.000 0.000 0.202 66 K C -0.715 175.607 176.600 -0.465 0.000 1.051 66 K CA 1.069 57.183 56.287 -0.289 0.000 0.960 66 K CB -0.047 32.227 32.500 -0.378 0.000 0.743 66 K HN 0.624 nan 8.250 nan 0.000 0.458 67 Y N 0.124 120.420 120.300 -0.008 0.000 2.477 67 Y HA 0.321 4.871 4.550 -0.000 0.000 0.347 67 Y C 0.146 176.012 175.900 -0.056 0.000 0.981 67 Y CA -1.835 56.250 58.100 -0.025 0.000 1.033 67 Y CB 1.057 39.502 38.460 -0.026 0.000 1.245 67 Y HN -0.127 nan 8.280 nan 0.000 0.455 68 I N 0.281 120.879 120.570 0.046 0.000 2.886 68 I HA 0.777 4.947 4.170 0.000 0.000 0.299 68 I C 0.017 176.090 176.117 -0.074 0.000 1.044 68 I CA -0.338 60.926 61.300 -0.060 0.000 1.310 68 I CB 1.446 39.333 38.000 -0.188 0.000 1.441 68 I HN 0.585 nan 8.210 nan 0.000 0.578 69 S N 2.695 118.340 115.700 -0.090 0.000 2.667 69 S HA 0.682 5.152 4.470 0.000 0.000 0.292 69 S C -0.205 174.331 174.600 -0.106 0.000 1.126 69 S CA -0.635 57.514 58.200 -0.086 0.000 0.881 69 S CB 1.362 64.532 63.200 -0.050 0.000 1.132 69 S HN 0.994 nan 8.310 nan 0.000 0.492 70 V N -0.580 119.280 119.914 -0.091 0.000 2.963 70 V HA 0.621 4.741 4.120 0.000 0.000 0.306 70 V C 1.468 177.528 176.094 -0.057 0.000 1.077 70 V CA 0.383 62.635 62.300 -0.079 0.000 1.124 70 V CB -0.444 31.342 31.823 -0.062 0.000 0.987 70 V HN 2.391 nan 8.190 nan 0.000 0.487 71 G N 2.312 111.084 108.800 -0.047 0.000 2.168 71 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 71 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 71 G C 0.018 174.901 174.900 -0.028 0.000 0.977 71 G CA 0.623 45.705 45.100 -0.030 0.000 0.659 71 G HN 1.321 nan 8.290 nan 0.000 0.533 72 M N 1.002 120.577 119.600 -0.041 0.000 2.180 72 M HA 0.674 5.154 4.480 0.000 0.000 0.350 72 M C 0.328 176.612 176.300 -0.027 0.000 1.125 72 M CA -0.851 54.429 55.300 -0.034 0.000 1.031 72 M CB 0.649 33.221 32.600 -0.047 0.000 1.623 72 M HN 0.089 nan 8.290 nan 0.000 0.451 73 L N 6.235 127.453 121.223 -0.009 0.000 2.453 73 L HA 0.284 4.624 4.340 0.000 0.000 0.272 73 L C -0.722 176.153 176.870 0.007 0.000 1.182 73 L CA -0.079 54.764 54.840 0.005 0.000 0.858 73 L CB 0.357 42.424 42.059 0.013 0.000 1.120 73 L HN 0.684 nan 8.230 nan 0.000 0.474 74 L N 1.317 122.553 121.223 0.023 0.000 2.568 74 L HA 0.922 5.262 4.340 0.000 0.000 0.257 74 L C -0.201 176.700 176.870 0.052 0.000 1.024 74 L CA -0.600 54.261 54.840 0.035 0.000 0.854 74 L CB 1.232 43.314 42.059 0.038 0.000 1.460 74 L HN 0.385 nan 8.230 nan 0.000 0.409 75 G N 0.230 109.055 108.800 0.042 0.000 2.462 75 G HA2 0.786 4.746 3.960 0.000 0.000 0.319 75 G HA3 0.786 4.746 3.960 0.000 0.000 0.319 75 G C -0.881 173.993 174.900 -0.043 0.000 1.171 75 G CA -0.760 44.352 45.100 0.021 0.000 0.920 75 G HN 0.620 nan 8.290 nan 0.000 0.499 76 I N 0.642 121.108 120.570 -0.174 0.000 2.439 76 I HA 0.263 4.433 4.170 0.000 0.000 0.285 76 I C -0.479 175.366 176.117 -0.454 0.000 1.021 76 I CA -0.434 60.562 61.300 -0.507 0.000 1.091 76 I CB 2.088 39.410 38.000 -1.130 0.000 1.242 76 I HN 0.526 nan 8.210 nan 0.000 0.439 77 E N 6.247 126.222 120.200 -0.374 0.000 2.156 77 E HA 0.393 4.743 4.350 0.000 0.000 0.279 77 E C -1.247 175.208 176.600 -0.242 0.000 0.965 77 E CA -0.651 55.617 56.400 -0.221 0.000 0.789 77 E CB 1.929 31.539 29.700 -0.151 0.000 1.098 77 E HN 0.355 nan 8.360 nan 0.000 0.397 78 V N 7.151 126.996 119.914 -0.115 0.000 2.372 78 V HA 0.013 4.133 4.120 0.000 0.000 0.261 78 V C 1.311 177.375 176.094 -0.050 0.000 1.055 78 V CA -0.324 61.944 62.300 -0.054 0.000 0.930 78 V CB 0.571 32.449 31.823 0.092 0.000 1.031 78 V HN 0.830 nan 8.190 nan 0.000 0.479 79 I N 3.141 123.659 120.570 -0.087 0.000 2.439 79 I HA 0.009 4.179 4.170 0.000 0.000 0.251 79 I C 1.152 177.247 176.117 -0.037 0.000 1.139 79 I CA 0.966 62.221 61.300 -0.075 0.000 1.438 79 I CB -0.456 37.477 38.000 -0.111 0.000 1.085 79 I HN 0.650 nan 8.210 nan 0.000 0.427 80 E N 0.709 120.900 120.200 -0.015 0.000 2.165 80 E HA 0.443 4.793 4.350 0.000 0.000 0.266 80 E C -0.376 176.239 176.600 0.024 0.000 0.889 80 E CA -0.294 56.110 56.400 0.007 0.000 0.756 80 E CB 1.634 31.347 29.700 0.022 0.000 1.131 80 E HN 0.140 nan 8.360 nan 0.000 0.411 81 S N 1.857 117.570 115.700 0.022 0.000 2.607 81 S HA 0.613 5.083 4.470 0.000 0.000 0.273 81 S C -2.897 171.717 174.600 0.024 0.000 1.148 81 S CA -1.738 56.480 58.200 0.031 0.000 0.833 81 S CB 1.244 64.466 63.200 0.037 0.000 1.130 81 S HN 0.102 nan 8.310 nan 0.000 0.470 82 P HA 0.197 nan 4.420 nan 0.000 0.266 82 P C 0.801 178.110 177.300 0.015 0.000 1.195 82 P CA -0.094 63.017 63.100 0.019 0.000 0.768 82 P CB 0.394 32.105 31.700 0.019 0.000 0.838 83 E N 1.368 121.574 120.200 0.011 0.000 2.171 83 E HA -0.227 4.123 4.350 0.000 0.000 0.197 83 E C 1.345 177.950 176.600 0.009 0.000 0.997 83 E CA 1.767 58.172 56.400 0.009 0.000 0.810 83 E CB -0.137 29.567 29.700 0.007 0.000 0.738 83 E HN 0.655 nan 8.360 nan 0.000 0.467 84 c N -0.448 118.158 118.600 0.010 0.000 2.500 84 c HA 0.503 5.073 4.570 0.000 0.000 0.273 84 c C 1.438 175.535 174.090 0.011 0.000 1.428 84 c CA -0.360 55.974 56.329 0.009 0.000 1.766 84 c CB -1.139 41.376 42.510 0.008 0.000 1.817 84 c HN 0.263 nan 8.230 nan 0.000 0.543 85 A N 1.983 124.811 122.820 0.015 0.000 2.332 85 A HA 0.642 4.962 4.320 0.000 0.000 0.258 85 A C -2.205 175.390 177.584 0.018 0.000 1.087 85 A CA -0.962 51.086 52.037 0.019 0.000 0.802 85 A CB -0.257 18.759 19.000 0.026 0.000 1.042 85 A HN 0.407 nan 8.150 nan 0.000 0.489 86 P HA 0.376 nan 4.420 nan 0.000 0.269 86 P C -0.804 176.508 177.300 0.019 0.000 1.209 86 P CA 0.016 63.127 63.100 0.018 0.000 0.776 86 P CB 0.457 32.170 31.700 0.021 0.000 0.876 87 K N 2.388 122.796 120.400 0.013 0.000 2.378 87 K HA 0.507 4.828 4.320 0.000 0.000 0.252 87 K C -2.279 174.325 176.600 0.006 0.000 0.931 87 K CA -1.828 54.464 56.287 0.009 0.000 0.794 87 K CB 0.307 32.810 32.500 0.005 0.000 1.181 87 K HN 0.343 nan 8.250 nan 0.000 0.425 88 P HA 0.186 nan 4.420 nan 0.000 0.271 88 P C -0.923 176.385 177.300 0.013 0.000 1.218 88 P CA -0.485 62.615 63.100 -0.000 0.000 0.780 88 P CB 0.788 32.482 31.700 -0.010 0.000 0.901 89 S N 2.933 118.644 115.700 0.018 0.000 2.400 89 S HA 0.325 4.795 4.470 0.000 0.000 0.295 89 S C 0.262 174.902 174.600 0.066 0.000 1.113 89 S CA -0.519 57.710 58.200 0.048 0.000 1.064 89 S CB -0.142 63.092 63.200 0.056 0.000 0.990 89 S HN 0.299 nan 8.310 nan 0.000 0.502 90 M N 2.714 122.366 119.600 0.087 0.000 2.336 90 M HA 0.354 4.834 4.480 0.000 0.000 0.342 90 M C -0.601 175.846 176.300 0.244 0.000 1.128 90 M CA -0.849 54.516 55.300 0.108 0.000 1.016 90 M CB 0.689 33.330 32.600 0.068 0.000 1.665 90 M HN 0.524 nan 8.290 nan 0.000 0.445 91 W N 2.502 123.801 121.300 -0.001 0.000 2.231 91 W HA 0.321 4.981 4.660 0.001 0.000 0.341 91 W C 0.718 177.244 176.519 0.012 0.000 1.298 91 W CA 0.096 57.446 57.345 0.008 0.000 1.266 91 W CB -0.081 29.389 29.460 0.017 0.000 1.172 91 W HN 0.748 nan 8.180 nan 0.000 0.568 92 S N -0.004 115.807 115.700 0.185 0.000 2.688 92 S HA 0.750 5.220 4.470 0.000 0.000 0.275 92 S C -1.448 173.172 174.600 0.034 0.000 1.175 92 S CA -1.213 57.051 58.200 0.107 0.000 0.818 92 S CB 1.661 64.906 63.200 0.074 0.000 1.157 92 S HN 0.122 nan 8.310 nan 0.000 0.482 93 V N 1.814 121.742 119.914 0.024 0.000 2.483 93 V HA 0.692 4.812 4.120 0.000 0.000 0.295 93 V C -0.282 175.807 176.094 -0.008 0.000 1.035 93 V CA -0.564 61.732 62.300 -0.008 0.000 0.896 93 V CB 1.252 33.075 31.823 0.001 0.000 0.986 93 V HN 1.062 nan 8.190 nan 0.000 0.447 94 K N 2.186 122.573 120.400 -0.023 0.000 2.385 94 K HA 0.726 5.046 4.320 0.000 0.000 0.248 94 K C -0.582 176.006 176.600 -0.019 0.000 0.955 94 K CA -0.546 55.731 56.287 -0.017 0.000 0.816 94 K CB 1.896 34.385 32.500 -0.018 0.000 1.250 94 K HN 0.449 nan 8.250 nan 0.000 0.434 95 S N 0.977 116.670 115.700 -0.013 0.000 2.576 95 S HA 0.521 4.991 4.470 0.000 0.000 0.276 95 S C 0.486 175.077 174.600 -0.015 0.000 1.339 95 S CA 0.149 58.342 58.200 -0.013 0.000 1.039 95 S CB 0.524 63.719 63.200 -0.008 0.000 0.902 95 S HN 1.104 nan 8.310 nan 0.000 0.516 96 G N 0.000 108.790 108.800 -0.016 0.000 5.446 96 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 96 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 96 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 96 G HN 0.000 nan 8.290 nan 0.000 0.925