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 3fin_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLKLEGLSP KEIKKELLK 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.594 174.600 -0.009 0.000 1.055 8 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 8 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 9 G N 1.896 110.681 108.800 -0.025 0.000 2.586 9 G HA2 0.464 4.424 3.960 -0.000 0.000 0.105 9 G HA3 0.464 4.424 3.960 -0.000 0.000 0.105 9 G C -0.783 174.091 174.900 -0.044 0.000 1.129 9 G CA 0.548 45.633 45.100 -0.025 0.000 1.127 9 G HN 0.390 nan 8.290 nan 0.000 0.532 10 K N -2.120 118.252 120.400 -0.047 0.000 1.218 10 K HA -0.016 4.304 4.320 -0.000 0.000 0.075 10 K C 0.883 177.434 176.600 -0.081 0.000 2.419 10 K CA 0.401 56.644 56.287 -0.072 0.000 1.018 10 K CB -0.068 32.381 32.500 -0.084 0.000 2.696 10 K HN 0.846 nan 8.250 nan 0.000 0.337 11 R N 0.473 120.929 120.500 -0.073 0.000 3.819 11 R HA -0.179 4.161 4.340 -0.000 0.000 0.488 11 R C -1.878 174.356 176.300 -0.109 0.000 0.241 11 R CA 1.147 57.188 56.100 -0.098 0.000 1.530 11 R CB -2.636 27.612 30.300 -0.087 0.000 1.019 11 R HN 0.192 nan 8.270 nan 0.000 0.557 12 P HA -0.267 nan 4.420 nan 0.000 0.227 12 P C 1.626 178.871 177.300 -0.092 0.000 0.791 12 P CA 2.356 65.415 63.100 -0.067 0.000 1.075 12 P CB -0.368 31.345 31.700 0.021 0.000 0.728 13 I N -1.952 118.489 120.570 -0.215 0.000 3.723 13 I HA -0.283 3.886 4.170 -0.000 0.000 0.144 13 I C 0.830 176.852 176.117 -0.158 0.000 0.782 13 I CA 2.047 63.152 61.300 -0.326 0.000 1.056 13 I CB -0.510 37.136 38.000 -0.590 0.000 0.826 13 I HN 0.061 nan 8.210 nan 0.000 0.322 14 V N -1.920 117.904 119.914 -0.150 0.000 2.614 14 V HA 0.331 4.451 4.120 -0.000 0.000 0.284 14 V C 0.179 176.215 176.094 -0.095 0.000 1.841 14 V CA -0.632 61.610 62.300 -0.098 0.000 0.832 14 V CB 0.233 32.012 31.823 -0.072 0.000 1.340 14 V HN 1.065 nan 8.190 nan 0.000 0.366 15 A N 3.389 126.162 122.820 -0.077 0.000 2.482 15 A HA 0.121 4.440 4.320 -0.000 0.000 1.010 15 A C 0.361 177.884 177.584 -0.101 0.000 1.687 15 A CA 1.474 53.462 52.037 -0.081 0.000 3.332 15 A CB -0.380 18.579 19.000 -0.067 0.000 1.678 15 A HN 2.075 nan 8.150 nan 0.000 1.014 16 N N -1.319 117.306 118.700 -0.126 0.000 2.454 16 N HA 0.398 5.138 4.740 -0.000 0.000 0.291 16 N C -0.592 174.800 175.510 -0.196 0.000 1.079 16 N CA 0.143 53.089 53.050 -0.173 0.000 0.893 16 N CB 1.564 39.902 38.487 -0.249 0.000 1.512 16 N HN 0.879 nan 8.380 nan 0.000 0.497 17 S N 1.445 117.058 115.700 -0.144 0.000 2.641 17 S HA 0.400 4.870 4.470 -0.000 0.000 0.251 17 S C 0.223 174.745 174.600 -0.130 0.000 1.332 17 S CA -0.221 57.916 58.200 -0.105 0.000 0.968 17 S CB 0.046 63.210 63.200 -0.060 0.000 0.987 17 S HN 0.511 nan 8.310 nan 0.000 0.587 18 I N 1.332 121.882 120.570 -0.032 0.000 2.714 18 I HA 0.282 4.452 4.170 -0.000 0.000 0.276 18 I C 0.125 176.276 176.117 0.056 0.000 1.196 18 I CA -0.124 61.210 61.300 0.056 0.000 1.068 18 I CB 0.970 39.057 38.000 0.145 0.000 1.291 18 I HN 0.650 nan 8.210 nan 0.000 0.530 19 Q N 3.087 122.911 119.800 0.042 0.000 2.722 19 Q HA 0.391 4.731 4.340 -0.000 0.000 0.214 19 Q C 0.524 176.550 176.000 0.043 0.000 1.109 19 Q CA -0.271 55.551 55.803 0.033 0.000 1.066 19 Q CB 1.220 29.972 28.738 0.023 0.000 1.290 19 Q HN 0.399 nan 8.270 nan 0.000 0.620 20 R N -0.266 120.252 120.500 0.030 0.000 3.091 20 R HA 0.532 4.872 4.340 -0.000 0.000 0.197 20 R C -0.092 176.222 176.300 0.024 0.000 1.554 20 R CA -0.613 55.503 56.100 0.027 0.000 0.895 20 R CB 0.596 30.908 30.300 0.019 0.000 2.235 20 R HN 0.444 nan 8.270 nan 0.000 0.512 21 R N -1.549 118.961 120.500 0.018 0.000 2.762 21 R HA 0.530 4.870 4.340 -0.000 0.000 0.271 21 R C -1.201 175.105 176.300 0.011 0.000 1.038 21 R CA -0.726 55.383 56.100 0.015 0.000 0.906 21 R CB 1.890 32.200 30.300 0.015 0.000 1.259 21 R HN 0.783 nan 8.270 nan 0.000 0.457 22 G N 1.825 110.631 108.800 0.010 0.000 2.417 22 G HA2 0.401 4.361 3.960 -0.000 0.000 0.282 22 G HA3 0.401 4.361 3.960 -0.000 0.000 0.282 22 G C -1.300 173.604 174.900 0.007 0.000 1.388 22 G CA -0.455 44.650 45.100 0.008 0.000 1.276 22 G HN 0.062 nan 8.290 nan 0.000 0.602 23 K N 1.635 122.039 120.400 0.006 0.000 2.414 23 K HA 0.687 5.007 4.320 -0.000 0.000 0.251 23 K C -0.133 176.469 176.600 0.005 0.000 1.037 23 K CA -0.612 55.678 56.287 0.005 0.000 0.980 23 K CB 1.761 34.264 32.500 0.005 0.000 1.280 23 K HN 0.660 nan 8.250 nan 0.000 0.451 24 A N 2.763 125.586 122.820 0.004 0.000 2.324 24 A HA 0.575 4.895 4.320 -0.000 0.000 0.330 24 A C -0.460 177.127 177.584 0.003 0.000 1.165 24 A CA -0.658 51.382 52.037 0.004 0.000 0.813 24 A CB 0.816 19.818 19.000 0.004 0.000 1.197 24 A HN 0.511 nan 8.150 nan 0.000 0.484 25 K N 2.318 122.720 120.400 0.003 0.000 2.626 25 K HA 0.518 4.838 4.320 -0.000 0.000 0.223 25 K C -1.014 175.588 176.600 0.002 0.000 0.992 25 K CA -0.489 55.799 56.287 0.003 0.000 1.024 25 K CB 0.428 32.929 32.500 0.002 0.000 1.225 25 K HN 0.882 nan 8.250 nan 0.000 0.498 26 R N 1.337 121.838 120.500 0.002 0.000 2.835 26 R HA 0.265 4.605 4.340 -0.000 0.000 0.271 26 R C 0.010 176.311 176.300 0.002 0.000 1.013 26 R CA -0.851 55.250 56.100 0.002 0.000 0.876 26 R CB -0.424 29.878 30.300 0.002 0.000 1.348 26 R HN 0.216 nan 8.270 nan 0.000 0.453 27 E N -0.271 119.931 120.200 0.002 0.000 1.997 27 E HA 0.256 4.605 4.350 -0.000 0.000 0.196 27 E C 0.948 177.549 176.600 0.002 0.000 0.990 27 E CA 2.096 58.497 56.400 0.002 0.000 0.845 27 E CB -0.303 29.398 29.700 0.002 0.000 0.795 27 E HN 0.835 nan 8.360 nan 0.000 0.479 28 G N -3.261 105.540 108.800 0.002 0.000 3.897 28 G HA2 0.212 4.172 3.960 -0.000 0.000 0.207 28 G HA3 0.212 4.172 3.960 -0.000 0.000 0.207 28 G C 0.857 175.758 174.900 0.002 0.000 0.872 28 G CA 0.154 45.255 45.100 0.002 0.000 0.872 28 G HN 0.836 nan 8.290 nan 0.000 0.442 29 G N -0.885 107.916 108.800 0.002 0.000 2.144 29 G HA2 0.031 3.991 3.960 -0.000 0.000 0.218 29 G HA3 0.031 3.991 3.960 -0.000 0.000 0.218 29 G C 0.199 175.100 174.900 0.001 0.000 0.988 29 G CA 0.470 45.571 45.100 0.002 0.000 0.659 29 G HN 1.454 nan 8.290 nan 0.000 0.522 30 V N 0.014 119.928 119.914 0.001 0.000 2.637 30 V HA 0.682 4.802 4.120 -0.000 0.000 0.296 30 V C 1.022 177.117 176.094 0.001 0.000 1.118 30 V CA 0.480 62.781 62.300 0.001 0.000 1.230 30 V CB 0.059 31.883 31.823 0.001 0.000 1.360 30 V HN 1.522 nan 8.190 nan 0.000 0.620 31 G N 1.186 109.987 108.800 0.001 0.000 4.460 31 G HA2 0.108 4.068 3.960 -0.000 0.000 0.182 31 G HA3 0.108 4.068 3.960 -0.000 0.000 0.182 31 G C -0.052 174.849 174.900 0.001 0.000 1.512 31 G CA -0.053 45.048 45.100 0.001 0.000 0.856 31 G HN 0.344 nan 8.290 nan 0.000 0.289 32 K N -0.016 120.385 120.400 0.001 0.000 2.428 32 K HA 0.401 4.720 4.320 -0.000 0.000 0.279 32 K C -0.138 176.463 176.600 0.001 0.000 1.041 32 K CA -0.548 55.739 56.287 0.001 0.000 0.887 32 K CB 2.019 34.520 32.500 0.001 0.000 1.535 32 K HN 0.450 nan 8.250 nan 0.000 0.417 33 K N 0.078 120.478 120.400 0.001 0.000 2.722 33 K HA 0.077 4.397 4.320 -0.000 0.000 0.298 33 K C -0.097 176.504 176.600 0.002 0.000 1.093 33 K CA 0.353 56.641 56.287 0.002 0.000 0.935 33 K CB -0.023 32.478 32.500 0.002 0.000 1.038 33 K HN 0.510 nan 8.250 nan 0.000 0.465 34 T N 0.180 114.735 114.554 0.002 0.000 4.058 34 T HA 0.125 4.475 4.350 -0.000 0.000 0.297 34 T C -1.036 173.666 174.700 0.002 0.000 0.675 34 T CA -0.399 61.703 62.100 0.002 0.000 0.974 34 T CB -0.287 68.583 68.868 0.002 0.000 1.115 34 T HN 0.830 nan 8.240 nan 0.000 0.480 35 T N 1.315 115.871 114.554 0.002 0.000 2.899 35 T HA 0.721 5.071 4.350 -0.000 0.000 0.284 35 T C 0.747 175.448 174.700 0.003 0.000 1.004 35 T CA -0.296 61.805 62.100 0.002 0.000 1.043 35 T CB 1.510 70.379 68.868 0.002 0.000 1.013 35 T HN 0.937 nan 8.240 nan 0.000 0.518 36 G N 2.290 111.092 108.800 0.003 0.000 2.522 36 G HA2 0.480 4.440 3.960 -0.000 0.000 0.318 36 G HA3 0.480 4.440 3.960 -0.000 0.000 0.318 36 G C 0.837 175.739 174.900 0.003 0.000 1.192 36 G CA -0.744 44.358 45.100 0.003 0.000 0.988 36 G HN 0.672 nan 8.290 nan 0.000 0.480 37 I N 0.977 121.549 120.570 0.003 0.000 2.151 37 I HA -0.095 4.075 4.170 -0.000 0.000 0.243 37 I C 1.320 177.439 176.117 0.003 0.000 1.080 37 I CA 1.607 62.909 61.300 0.003 0.000 1.339 37 I CB -0.239 37.763 38.000 0.003 0.000 1.039 37 I HN 0.445 nan 8.210 nan 0.000 0.409 38 S N -0.837 114.865 115.700 0.004 0.000 2.606 38 S HA 0.269 4.739 4.470 -0.000 0.000 0.290 38 S C -0.994 173.609 174.600 0.005 0.000 1.103 38 S CA -0.834 57.368 58.200 0.004 0.000 0.870 38 S CB 0.925 64.127 63.200 0.003 0.000 1.077 38 S HN 0.135 nan 8.310 nan 0.000 0.448 39 K N 2.805 123.208 120.400 0.006 0.000 2.293 39 K HA 0.471 4.791 4.320 -0.000 0.000 0.267 39 K C -0.359 176.246 176.600 0.008 0.000 1.010 39 K CA -0.862 55.429 56.287 0.008 0.000 0.875 39 K CB 1.266 33.770 32.500 0.008 0.000 1.106 39 K HN 0.404 nan 8.250 nan 0.000 0.450 40 R N 2.775 123.281 120.500 0.010 0.000 2.740 40 R HA 0.308 4.648 4.340 -0.000 0.000 0.282 40 R C -0.799 175.510 176.300 0.016 0.000 0.969 40 R CA -0.792 55.314 56.100 0.010 0.000 0.918 40 R CB 1.156 31.460 30.300 0.007 0.000 1.175 40 R HN 0.512 nan 8.270 nan 0.000 0.464 41 R N 3.202 123.712 120.500 0.016 0.000 2.402 41 R HA 0.036 4.376 4.340 -0.000 0.000 0.331 41 R C 0.295 176.620 176.300 0.041 0.000 1.040 41 R CA 0.186 56.302 56.100 0.028 0.000 0.980 41 R CB 0.051 30.363 30.300 0.021 0.000 0.967 41 R HN 0.580 nan 8.270 nan 0.000 0.440 42 Q N 2.006 121.843 119.800 0.061 0.000 2.199 42 Q HA 0.220 4.560 4.340 -0.000 0.000 0.232 42 Q C -1.240 174.864 176.000 0.174 0.000 0.969 42 Q CA -0.617 55.239 55.803 0.088 0.000 0.925 42 Q CB 1.142 29.919 28.738 0.065 0.000 1.198 42 Q HN 0.492 nan 8.270 nan 0.000 0.494 43 Y N 2.298 122.598 120.300 -0.000 0.000 2.322 43 Y HA 0.370 4.920 4.550 0.000 0.000 0.324 43 Y C -2.401 173.499 175.900 -0.001 0.000 1.027 43 Y CA -2.255 55.844 58.100 -0.001 0.000 1.179 43 Y CB 1.730 40.190 38.460 -0.001 0.000 1.136 43 Y HN 0.382 nan 8.280 nan 0.000 0.449 44 P HA 0.179 nan 4.420 nan 0.000 0.273 44 P C -0.916 176.272 177.300 -0.187 0.000 1.531 44 P CA -0.072 62.980 63.100 -0.081 0.000 1.027 44 P CB 0.529 32.193 31.700 -0.060 0.000 1.387 45 N N 3.031 121.642 118.700 -0.147 0.000 2.479 45 N HA 0.063 4.803 4.740 -0.000 0.000 0.257 45 N C 0.384 175.831 175.510 -0.104 0.000 1.232 45 N CA -0.254 52.699 53.050 -0.161 0.000 0.920 45 N CB 0.881 39.337 38.487 -0.053 0.000 1.105 45 N HN 0.277 nan 8.380 nan 0.000 0.444 46 L N 0.932 122.092 121.223 -0.105 0.000 2.391 46 L HA 0.133 4.473 4.340 -0.000 0.000 0.249 46 L C 0.902 177.744 176.870 -0.047 0.000 1.308 46 L CA -0.170 54.624 54.840 -0.077 0.000 1.209 46 L CB -1.033 40.972 42.059 -0.089 0.000 1.401 46 L HN 0.397 nan 8.230 nan 0.000 0.416 47 Q N 1.352 121.135 119.800 -0.030 0.000 2.300 47 Q HA -0.271 4.069 4.340 -0.000 0.000 0.367 47 Q C 0.892 176.888 176.000 -0.007 0.000 1.215 47 Q CA 0.606 56.403 55.803 -0.011 0.000 1.218 47 Q CB -0.081 28.655 28.738 -0.003 0.000 1.426 47 Q HN 0.782 nan 8.270 nan 0.000 0.304 48 K N 0.126 120.522 120.400 -0.007 0.000 2.617 48 K HA 0.147 4.467 4.320 -0.000 0.000 0.324 48 K C -0.072 176.538 176.600 0.017 0.000 0.794 48 K CA 0.776 57.063 56.287 0.001 0.000 0.963 48 K CB 0.058 32.559 32.500 0.003 0.000 0.779 48 K HN 0.329 nan 8.250 nan 0.000 0.852 49 V N -1.163 118.766 119.914 0.025 0.000 3.049 49 V HA -0.095 4.025 4.120 -0.000 0.000 0.443 49 V C -0.699 175.423 176.094 0.046 0.000 0.683 49 V CA -0.167 62.154 62.300 0.034 0.000 1.977 49 V CB -0.290 31.556 31.823 0.039 0.000 2.460 49 V HN 0.694 nan 8.190 nan 0.000 0.490 50 R N 2.212 122.736 120.500 0.041 0.000 2.486 50 R HA 0.852 5.192 4.340 -0.000 0.000 0.286 50 R C -1.027 175.292 176.300 0.032 0.000 0.999 50 R CA -0.527 55.597 56.100 0.041 0.000 0.993 50 R CB 1.809 32.124 30.300 0.025 0.000 1.084 50 R HN 0.620 nan 8.270 nan 0.000 0.487 51 V N 4.197 124.121 119.914 0.017 0.000 2.577 51 V HA 0.446 4.565 4.120 -0.000 0.000 0.303 51 V C -0.533 175.456 176.094 -0.175 0.000 1.042 51 V CA -0.936 61.337 62.300 -0.046 0.000 0.872 51 V CB 1.824 33.633 31.823 -0.025 0.000 0.998 51 V HN 0.782 nan 8.190 nan 0.000 0.423 52 R N 2.559 122.961 120.500 -0.162 0.000 2.346 52 R HA 0.830 5.170 4.340 -0.000 0.000 0.311 52 R C -1.031 175.107 176.300 -0.269 0.000 0.983 52 R CA -0.518 55.459 56.100 -0.204 0.000 0.880 52 R CB 2.156 32.389 30.300 -0.113 0.000 1.100 52 R HN 0.496 nan 8.270 nan 0.000 0.453 53 V N 1.630 121.329 119.914 -0.358 0.000 2.925 53 V HA 0.381 4.501 4.120 -0.000 0.000 0.311 53 V C 0.430 176.378 176.094 -0.244 0.000 1.104 53 V CA -0.368 61.717 62.300 -0.358 0.000 0.954 53 V CB 2.114 33.605 31.823 -0.554 0.000 1.022 53 V HN 0.943 nan 8.190 nan 0.000 0.427 54 A N 3.423 126.139 122.820 -0.174 0.000 2.225 54 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 54 A C 2.068 179.605 177.584 -0.079 0.000 1.164 54 A CA 1.584 53.560 52.037 -0.102 0.000 0.710 54 A CB -0.897 18.066 19.000 -0.062 0.000 0.780 54 A HN 1.609 nan 8.150 nan 0.000 0.473 55 G N -1.215 107.531 108.800 -0.090 0.000 2.596 55 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.223 55 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.223 55 G C 1.311 176.191 174.900 -0.033 0.000 1.120 55 G CA 1.953 47.027 45.100 -0.044 0.000 0.752 55 G HN 0.635 nan 8.290 nan 0.000 0.596 56 Q N -3.092 116.679 119.800 -0.049 0.000 1.683 56 Q HA 0.127 4.467 4.340 -0.000 0.000 0.146 56 Q C -0.502 175.467 176.000 -0.051 0.000 0.513 56 Q CA 0.414 56.195 55.803 -0.037 0.000 0.826 56 Q CB 0.377 29.101 28.738 -0.023 0.000 0.916 56 Q HN 0.135 nan 8.270 nan 0.000 0.218 57 E N 0.686 120.849 120.200 -0.060 0.000 4.071 57 E HA 0.333 4.683 4.350 -0.000 0.000 0.230 57 E C -0.724 175.822 176.600 -0.089 0.000 1.138 57 E CA 0.058 56.416 56.400 -0.069 0.000 1.388 57 E CB 0.633 30.306 29.700 -0.044 0.000 1.220 57 E HN 0.432 nan 8.360 nan 0.000 0.404 58 I N 0.344 120.828 120.570 -0.143 0.000 2.713 58 I HA 0.370 4.540 4.170 -0.000 0.000 0.300 58 I C 0.442 176.376 176.117 -0.305 0.000 1.009 58 I CA -0.167 61.016 61.300 -0.195 0.000 1.305 58 I CB 1.388 39.245 38.000 -0.238 0.000 1.430 58 I HN -0.161 nan 8.210 nan 0.000 0.546 59 T N 4.562 118.964 114.554 -0.252 0.000 3.011 59 T HA 0.555 4.905 4.350 -0.000 0.000 0.303 59 T C -0.765 173.934 174.700 -0.002 0.000 0.997 59 T CA -0.389 61.586 62.100 -0.208 0.000 1.007 59 T CB 0.741 69.569 68.868 -0.067 0.000 1.017 59 T HN 0.239 nan 8.240 nan 0.000 0.443 60 F N 1.097 121.030 119.950 -0.029 0.000 2.594 60 F HA 0.632 5.159 4.527 -0.000 0.000 0.335 60 F C 0.971 176.763 175.800 -0.013 0.000 1.058 60 F CA -1.548 56.439 58.000 -0.022 0.000 0.981 60 F CB 1.910 40.896 39.000 -0.024 0.000 1.289 60 F HN 0.145 nan 8.300 nan 0.000 0.490 61 R N 1.603 122.232 120.500 0.215 0.000 2.868 61 R HA 0.344 4.684 4.340 -0.000 0.000 0.289 61 R C -1.262 175.091 176.300 0.088 0.000 1.443 61 R CA -0.303 55.862 56.100 0.108 0.000 1.651 61 R CB 0.908 31.246 30.300 0.063 0.000 1.242 61 R HN 0.541 nan 8.270 nan 0.000 0.621 62 V N 1.751 121.741 119.914 0.128 0.000 2.788 62 V HA 0.022 4.142 4.120 -0.000 0.000 0.307 62 V C 1.192 177.315 176.094 0.048 0.000 1.069 62 V CA 0.930 63.289 62.300 0.100 0.000 1.173 62 V CB 1.124 33.044 31.823 0.163 0.000 0.925 62 V HN 0.747 nan 8.190 nan 0.000 0.492 63 A N 6.039 128.857 122.820 -0.004 0.000 2.247 63 A HA 0.417 4.737 4.320 -0.000 0.000 0.205 63 A C 1.534 179.129 177.584 0.019 0.000 1.261 63 A CA 0.728 52.739 52.037 -0.043 0.000 0.853 63 A CB -1.425 17.473 19.000 -0.170 0.000 0.793 63 A HN 2.418 nan 8.150 nan 0.000 0.487 64 A N -0.635 122.226 122.820 0.069 0.000 2.500 64 A HA -0.119 4.201 4.320 -0.000 0.000 0.296 64 A C 1.258 178.900 177.584 0.095 0.000 1.469 64 A CA 1.493 53.582 52.037 0.087 0.000 0.793 64 A CB -1.848 17.188 19.000 0.060 0.000 1.042 64 A HN 2.005 nan 8.150 nan 0.000 0.409 65 S N -2.906 112.887 115.700 0.156 0.000 2.702 65 S HA 0.188 4.658 4.470 -0.000 0.000 0.257 65 S C 0.509 175.282 174.600 0.288 0.000 0.981 65 S CA 0.450 58.759 58.200 0.181 0.000 1.414 65 S CB -0.039 63.272 63.200 0.185 0.000 1.239 65 S HN 0.789 nan 8.310 nan 0.000 0.676 66 H N 0.358 119.452 119.070 0.039 0.000 3.398 66 H HA 0.348 4.904 4.556 -0.000 0.000 0.260 66 H C 1.101 176.480 175.328 0.085 0.000 1.189 66 H CA 0.252 56.328 56.048 0.048 0.000 1.145 66 H CB 0.493 30.274 29.762 0.032 0.000 1.599 66 H HN 0.256 nan 8.280 nan 0.000 0.615 67 I N 2.595 123.289 120.570 0.207 0.000 2.121 67 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 67 I C -0.416 175.861 176.117 0.268 0.000 1.047 67 I CA 1.710 63.140 61.300 0.216 0.000 1.308 67 I CB -1.744 36.364 38.000 0.179 0.000 1.015 67 I HN 0.255 nan 8.210 nan 0.000 0.410 68 P HA -0.277 nan 4.420 nan 0.000 0.217 68 P C 1.600 179.035 177.300 0.225 0.000 1.158 68 P CA 1.966 65.166 63.100 0.167 0.000 0.887 68 P CB -0.090 31.633 31.700 0.037 0.000 0.792 69 K N 0.135 120.619 120.400 0.141 0.000 2.228 69 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 69 K C 2.024 178.727 176.600 0.172 0.000 1.045 69 K CA 0.942 57.301 56.287 0.119 0.000 0.931 69 K CB -1.329 31.225 32.500 0.090 0.000 0.727 69 K HN -0.057 nan 8.250 nan 0.000 0.458 70 V N 0.126 120.186 119.914 0.243 0.000 2.255 70 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 70 V C 1.756 177.936 176.094 0.144 0.000 1.051 70 V CA 2.069 64.521 62.300 0.253 0.000 1.018 70 V CB -0.565 31.381 31.823 0.206 0.000 0.641 70 V HN 0.276 nan 8.190 nan 0.000 0.445 71 Y N 0.435 120.801 120.300 0.110 0.000 2.070 71 Y HA -0.267 4.283 4.550 -0.000 0.000 0.280 71 Y C 2.602 178.539 175.900 0.062 0.000 1.148 71 Y CA 1.926 60.068 58.100 0.070 0.000 1.125 71 Y CB -0.831 37.653 38.460 0.040 0.000 0.975 71 Y HN 0.310 nan 8.280 nan 0.000 0.492 72 E N 0.466 120.796 120.200 0.217 0.000 2.108 72 E HA -0.291 4.059 4.350 -0.000 0.000 0.203 72 E C 2.170 178.826 176.600 0.094 0.000 1.022 72 E CA 1.806 58.279 56.400 0.121 0.000 0.823 72 E CB -0.525 29.224 29.700 0.083 0.000 0.744 72 E HN 0.495 nan 8.360 nan 0.000 0.456 73 L N 0.166 121.447 121.223 0.096 0.000 2.191 73 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 73 L C 2.280 179.199 176.870 0.083 0.000 1.103 73 L CA 0.666 55.552 54.840 0.076 0.000 0.769 73 L CB 0.030 42.131 42.059 0.071 0.000 0.908 73 L HN 0.171 nan 8.230 nan 0.000 0.438 74 V N -0.612 119.350 119.914 0.081 0.000 2.488 74 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 74 V C 1.413 177.536 176.094 0.049 0.000 1.046 74 V CA 1.040 63.366 62.300 0.043 0.000 1.053 74 V CB -0.354 31.448 31.823 -0.036 0.000 0.679 74 V HN 0.409 nan 8.190 nan 0.000 0.458 75 E N 1.464 121.706 120.200 0.069 0.000 2.506 75 E HA -0.012 4.338 4.350 -0.000 0.000 0.210 75 E C -0.238 176.388 176.600 0.043 0.000 1.325 75 E CA 0.046 56.482 56.400 0.060 0.000 1.273 75 E CB -0.087 29.655 29.700 0.070 0.000 1.276 75 E HN 0.370 nan 8.360 nan 0.000 0.442 76 R N 0.415 120.937 120.500 0.038 0.000 2.575 76 R HA 0.285 4.625 4.340 -0.000 0.000 0.292 76 R C -0.916 175.399 176.300 0.025 0.000 1.246 76 R CA -0.553 55.564 56.100 0.029 0.000 0.973 76 R CB 1.245 31.562 30.300 0.029 0.000 1.187 76 R HN -0.005 nan 8.270 nan 0.000 0.478 77 A N 3.343 126.175 122.820 0.020 0.000 2.922 77 A HA 0.172 4.492 4.320 -0.000 0.000 0.298 77 A C 0.864 178.456 177.584 0.014 0.000 1.588 77 A CA -0.286 51.761 52.037 0.016 0.000 1.288 77 A CB -0.049 18.959 19.000 0.014 0.000 1.130 77 A HN 0.551 nan 8.150 nan 0.000 0.557 78 K N 1.464 121.873 120.400 0.015 0.000 2.574 78 K HA 0.058 4.378 4.320 -0.000 0.000 0.193 78 K C 0.995 177.601 176.600 0.010 0.000 1.035 78 K CA 0.544 56.838 56.287 0.012 0.000 0.982 78 K CB -0.029 32.479 32.500 0.013 0.000 0.795 78 K HN 1.176 nan 8.250 nan 0.000 0.491 79 G N 1.790 110.596 108.800 0.010 0.000 2.385 79 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.294 79 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.294 79 G C -0.513 174.391 174.900 0.007 0.000 1.070 79 G CA -0.269 44.836 45.100 0.008 0.000 1.172 79 G HN 0.203 nan 8.290 nan 0.000 0.516 80 L N -0.016 121.212 121.223 0.008 0.000 2.562 80 L HA 0.358 4.698 4.340 -0.000 0.000 0.266 80 L C 0.848 177.722 176.870 0.007 0.000 0.949 80 L CA -1.148 53.697 54.840 0.007 0.000 0.879 80 L CB 1.644 43.708 42.059 0.008 0.000 1.278 80 L HN 0.255 nan 8.230 nan 0.000 0.404 81 K N 1.162 121.565 120.400 0.005 0.000 2.343 81 K HA 0.165 4.485 4.320 -0.000 0.000 0.250 81 K C -0.019 176.583 176.600 0.004 0.000 1.087 81 K CA -0.676 55.613 56.287 0.004 0.000 0.853 81 K CB 0.326 32.827 32.500 0.003 0.000 1.133 81 K HN 0.234 nan 8.250 nan 0.000 0.509 82 L N 0.906 122.131 121.223 0.003 0.000 2.503 82 L HA -0.143 4.197 4.340 -0.000 0.000 0.287 82 L C 0.589 177.462 176.870 0.005 0.000 1.252 82 L CA 1.333 56.175 54.840 0.003 0.000 0.835 82 L CB 0.169 42.228 42.059 0.001 0.000 1.099 82 L HN 0.837 nan 8.230 nan 0.000 0.516 83 E N 0.487 120.691 120.200 0.006 0.000 2.436 83 E HA 0.224 4.574 4.350 -0.000 0.000 0.167 83 E C 0.572 177.177 176.600 0.008 0.000 0.898 83 E CA 0.852 57.257 56.400 0.007 0.000 1.354 83 E CB -0.307 29.399 29.700 0.010 0.000 1.442 83 E HN 0.912 nan 8.360 nan 0.000 0.671 84 G N 0.711 109.515 108.800 0.007 0.000 2.498 84 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.229 84 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.229 84 G C 0.866 175.773 174.900 0.011 0.000 1.156 84 G CA 0.661 45.765 45.100 0.007 0.000 0.680 84 G HN 0.243 nan 8.290 nan 0.000 0.512 85 L N 0.122 121.356 121.223 0.018 0.000 2.666 85 L HA 0.291 4.631 4.340 -0.000 0.000 0.184 85 L C 2.242 179.137 176.870 0.042 0.000 1.092 85 L CA 1.088 55.947 54.840 0.031 0.000 0.857 85 L CB -0.470 41.608 42.059 0.033 0.000 1.281 85 L HN 1.219 nan 8.230 nan 0.000 0.489 86 S N -0.082 115.639 115.700 0.035 0.000 3.521 86 S HA -0.121 4.349 4.470 -0.000 0.000 0.362 86 S C -1.467 173.173 174.600 0.066 0.000 1.044 86 S CA 0.784 59.007 58.200 0.039 0.000 1.091 86 S CB -1.939 61.281 63.200 0.032 0.000 0.908 86 S HN 0.382 nan 8.310 nan 0.000 0.473 87 P HA 0.140 nan 4.420 nan 0.000 0.212 87 P C 1.457 178.765 177.300 0.014 0.000 1.131 87 P CA 0.706 63.863 63.100 0.095 0.000 0.901 87 P CB 0.018 31.785 31.700 0.110 0.000 0.788 88 K N 0.780 121.182 120.400 0.003 0.000 2.001 88 K HA -0.223 4.097 4.320 -0.000 0.000 0.223 88 K C 2.157 178.747 176.600 -0.017 0.000 1.055 88 K CA 2.231 58.508 56.287 -0.016 0.000 0.965 88 K CB -0.752 31.744 32.500 -0.007 0.000 0.730 88 K HN 0.223 nan 8.250 nan 0.000 0.449 89 E N 1.618 121.817 120.200 -0.001 0.000 2.082 89 E HA -0.271 4.079 4.350 -0.000 0.000 0.215 89 E C 2.049 178.647 176.600 -0.004 0.000 1.048 89 E CA 1.630 58.031 56.400 0.001 0.000 0.869 89 E CB -0.888 28.819 29.700 0.012 0.000 0.773 89 E HN 0.244 nan 8.360 nan 0.000 0.466 90 I N 1.929 122.505 120.570 0.011 0.000 2.053 90 I HA -0.281 3.889 4.170 -0.000 0.000 0.227 90 I C 2.443 178.520 176.117 -0.066 0.000 1.017 90 I CA 1.806 63.111 61.300 0.008 0.000 1.315 90 I CB -1.177 36.877 38.000 0.091 0.000 1.036 90 I HN 0.183 nan 8.210 nan 0.000 0.386 91 K N -0.011 120.302 120.400 -0.146 0.000 2.520 91 K HA -0.224 4.096 4.320 -0.000 0.000 0.197 91 K C 1.789 178.317 176.600 -0.121 0.000 1.044 91 K CA 1.133 57.287 56.287 -0.220 0.000 0.938 91 K CB 0.008 32.342 32.500 -0.276 0.000 0.767 91 K HN 0.184 nan 8.250 nan 0.000 0.481 92 K N 0.083 120.440 120.400 -0.072 0.000 2.418 92 K HA 0.086 4.406 4.320 -0.000 0.000 0.208 92 K C 1.270 177.851 176.600 -0.030 0.000 1.261 92 K CA 0.277 56.536 56.287 -0.047 0.000 0.874 92 K CB 0.396 32.875 32.500 -0.036 0.000 1.451 92 K HN -0.173 nan 8.250 nan 0.000 0.466 93 E N 2.015 122.203 120.200 -0.021 0.000 2.501 93 E HA -0.167 4.183 4.350 -0.000 0.000 0.203 93 E C 1.548 178.140 176.600 -0.012 0.000 1.072 93 E CA 0.264 56.658 56.400 -0.011 0.000 0.885 93 E CB -0.292 29.406 29.700 -0.004 0.000 0.813 93 E HN 0.320 nan 8.360 nan 0.000 0.556 94 L N -0.354 120.856 121.223 -0.022 0.000 1.924 94 L HA -0.166 4.174 4.340 -0.000 0.000 0.237 94 L C 0.797 177.659 176.870 -0.014 0.000 1.090 94 L CA 1.415 56.242 54.840 -0.022 0.000 0.829 94 L CB 0.050 42.081 42.059 -0.047 0.000 0.903 94 L HN 0.063 nan 8.230 nan 0.000 0.430 95 L N -2.784 118.429 121.223 -0.017 0.000 3.119 95 L HA 0.556 4.896 4.340 -0.000 0.000 0.283 95 L C -0.967 175.896 176.870 -0.012 0.000 1.028 95 L CA -0.311 54.523 54.840 -0.010 0.000 0.975 95 L CB 1.645 43.702 42.059 -0.003 0.000 1.543 95 L HN 0.322 nan 8.230 nan 0.000 0.390 96 K N 0.000 120.396 120.400 -0.007 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543