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 1ql4_1_C DATA FIRST_RESID 2 DATA SEQUENCE ADPAAGEKVF GKCKACHKLD GNDGVGPHLN GVVGRTVAGV DGFNYSDPMK DATA SEQUENCE AHGGDWTPEA LQEFLTNPKA VVKGTKMAFA GLPKIEDRAN LIAYLEGQQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 D N 1.184 121.580 120.400 -0.007 0.000 3.449 3 D HA 0.266 4.906 4.640 0.000 0.000 0.262 3 D C -2.779 173.512 176.300 -0.015 0.000 1.343 3 D CA -0.329 53.666 54.000 -0.009 0.000 0.787 3 D CB 0.731 41.528 40.800 -0.005 0.000 1.412 3 D HN 0.329 nan 8.370 nan 0.000 0.652 4 P HA 0.511 nan 4.420 nan 0.000 0.276 4 P C -0.159 177.109 177.300 -0.053 0.000 1.230 4 P CA -0.453 62.620 63.100 -0.044 0.000 0.776 4 P CB 1.307 32.977 31.700 -0.050 0.000 0.888 5 A N 2.452 125.229 122.820 -0.071 0.000 2.313 5 A HA 0.473 4.793 4.320 0.000 0.000 0.261 5 A C 1.627 179.158 177.584 -0.089 0.000 1.090 5 A CA 0.126 52.126 52.037 -0.063 0.000 0.807 5 A CB -0.016 18.959 19.000 -0.041 0.000 1.055 5 A HN 0.659 nan 8.150 nan 0.000 0.492 6 A N 1.165 123.953 122.820 -0.054 0.000 1.869 6 A HA -0.060 4.260 4.320 0.000 0.000 0.218 6 A C 2.293 179.834 177.584 -0.073 0.000 1.203 6 A CA 2.725 54.735 52.037 -0.046 0.000 0.638 6 A CB -1.562 17.428 19.000 -0.016 0.000 0.831 6 A HN 1.577 nan 8.150 nan 0.000 0.450 7 G N -0.954 107.801 108.800 -0.075 0.000 2.442 7 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 7 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 7 G C 1.423 176.108 174.900 -0.359 0.000 1.141 7 G CA 1.044 46.094 45.100 -0.083 0.000 0.763 7 G HN 0.691 nan 8.290 nan 0.000 0.554 8 E N 0.366 120.181 120.200 -0.642 0.000 2.058 8 E HA -0.129 4.221 4.350 0.000 0.000 0.194 8 E C 2.554 178.975 176.600 -0.299 0.000 0.997 8 E CA 1.015 56.905 56.400 -0.850 0.000 0.801 8 E CB -0.096 29.267 29.700 -0.563 0.000 0.746 8 E HN 0.387 nan 8.360 nan 0.000 0.450 9 K N 0.429 120.726 120.400 -0.173 0.000 2.057 9 K HA -0.118 4.202 4.320 0.000 0.000 0.207 9 K C 2.203 178.782 176.600 -0.035 0.000 1.049 9 K CA 1.158 57.401 56.287 -0.073 0.000 0.931 9 K CB -0.105 32.362 32.500 -0.054 0.000 0.714 9 K HN 0.011 nan 8.250 nan 0.000 0.440 10 V N 1.043 120.940 119.914 -0.029 0.000 2.490 10 V HA -0.223 3.897 4.120 0.000 0.000 0.250 10 V C 1.885 177.993 176.094 0.023 0.000 1.061 10 V CA 1.472 63.777 62.300 0.009 0.000 1.064 10 V CB -0.562 31.278 31.823 0.028 0.000 0.670 10 V HN 0.228 nan 8.190 nan 0.000 0.461 11 F N 2.004 121.905 119.950 -0.082 0.000 2.373 11 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 11 F C 2.100 177.885 175.800 -0.025 0.000 1.080 11 F CA 1.113 59.094 58.000 -0.032 0.000 1.417 11 F CB -0.360 38.659 39.000 0.031 0.000 1.070 11 F HN 0.195 nan 8.300 nan 0.000 0.546 12 G N -0.029 108.730 108.800 -0.069 0.000 2.479 12 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 12 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 12 G C 1.604 176.416 174.900 -0.147 0.000 1.115 12 G CA 0.534 45.578 45.100 -0.092 0.000 0.757 12 G HN 0.344 nan 8.290 nan 0.000 0.560 13 K N -0.610 119.701 120.400 -0.150 0.000 2.487 13 K HA 0.112 4.433 4.320 0.000 0.000 0.192 13 K C 1.448 177.880 176.600 -0.279 0.000 1.027 13 K CA 0.392 56.628 56.287 -0.085 0.000 1.054 13 K CB 0.113 32.655 32.500 0.070 0.000 0.824 13 K HN 0.419 nan 8.250 nan 0.000 0.510 14 C N -0.041 118.947 119.300 -0.519 0.000 3.294 14 C HA 0.078 4.538 4.460 0.000 0.000 0.441 14 C C 1.969 176.637 174.990 -0.538 0.000 1.364 14 C CA -0.583 58.075 59.018 -0.601 0.000 2.059 14 C CB -0.096 27.140 27.740 -0.840 0.000 2.925 14 C HN 0.450 nan 8.230 nan 0.000 0.633 15 K N 2.754 122.754 120.400 -0.667 0.000 2.360 15 K HA -0.044 4.276 4.320 0.000 0.000 0.201 15 K C 1.770 178.308 176.600 -0.104 0.000 1.046 15 K CA 1.703 57.820 56.287 -0.283 0.000 0.940 15 K CB -0.265 32.189 32.500 -0.076 0.000 0.748 15 K HN 0.393 nan 8.250 nan 0.000 0.465 16 A N 0.604 123.352 122.820 -0.121 0.000 2.067 16 A HA -0.050 4.270 4.320 0.000 0.000 0.219 16 A C 1.811 179.346 177.584 -0.082 0.000 1.158 16 A CA 1.188 53.183 52.037 -0.069 0.000 0.661 16 A CB -0.297 18.672 19.000 -0.051 0.000 0.801 16 A HN 0.593 nan 8.150 nan 0.000 0.452 17 C N -1.880 117.334 119.300 -0.143 0.000 3.757 17 C HA 0.364 4.824 4.460 0.000 0.000 0.358 17 C C 0.292 175.070 174.990 -0.354 0.000 1.484 17 C CA -0.678 58.193 59.018 -0.245 0.000 1.862 17 C CB -0.696 26.834 27.740 -0.350 0.000 2.654 17 C HN 0.535 nan 8.230 nan 0.000 0.699 18 H N 1.147 120.180 119.070 -0.061 0.000 2.600 18 H HA 0.464 5.020 4.556 0.000 0.000 0.357 18 H C -0.585 174.839 175.328 0.161 0.000 1.106 18 H CA -0.054 56.003 56.048 0.015 0.000 1.193 18 H CB 1.516 31.270 29.762 -0.013 0.000 1.594 18 H HN 0.067 nan 8.280 nan 0.000 0.526 19 K N 2.256 122.837 120.400 0.302 0.000 2.185 19 K HA 0.398 4.718 4.320 0.000 0.000 0.240 19 K C 0.594 177.324 176.600 0.217 0.000 0.983 19 K CA -0.784 55.655 56.287 0.253 0.000 0.873 19 K CB 1.939 34.534 32.500 0.158 0.000 1.118 19 K HN 0.493 nan 8.250 nan 0.000 0.441 20 L N 1.362 122.651 121.223 0.110 0.000 3.014 20 L HA 0.104 4.444 4.340 0.000 0.000 0.263 20 L C 0.338 177.206 176.870 -0.003 0.000 1.207 20 L CA 0.046 54.874 54.840 -0.020 0.000 1.017 20 L CB 0.179 42.119 42.059 -0.198 0.000 1.360 20 L HN 0.568 nan 8.230 nan 0.000 0.560 21 D N -1.358 119.063 120.400 0.035 0.000 2.431 21 D HA 0.172 4.812 4.640 0.000 0.000 0.213 21 D C 1.385 177.668 176.300 -0.028 0.000 1.130 21 D CA 0.517 54.520 54.000 0.005 0.000 0.834 21 D CB 0.771 41.578 40.800 0.012 0.000 0.985 21 D HN 0.133 nan 8.370 nan 0.000 0.504 22 G N 0.099 108.879 108.800 -0.034 0.000 2.213 22 G HA2 -0.271 3.689 3.960 0.000 0.000 0.236 22 G HA3 -0.271 3.689 3.960 0.000 0.000 0.236 22 G C -0.136 174.585 174.900 -0.299 0.000 0.991 22 G CA -0.181 44.746 45.100 -0.289 0.000 0.629 22 G HN 0.484 nan 8.290 nan 0.000 0.517 23 N N 1.505 120.169 118.700 -0.059 0.000 2.498 23 N HA 0.502 5.242 4.740 0.000 0.000 0.287 23 N C -0.795 174.767 175.510 0.086 0.000 1.097 23 N CA -0.581 52.468 53.050 -0.003 0.000 0.973 23 N CB 1.021 39.519 38.487 0.017 0.000 1.153 23 N HN 0.182 nan 8.380 nan 0.000 0.472 24 D N -0.155 120.309 120.400 0.107 0.000 2.387 24 D HA 0.536 5.176 4.640 0.000 0.000 0.255 24 D C 0.547 176.933 176.300 0.145 0.000 1.081 24 D CA -0.312 53.784 54.000 0.161 0.000 0.994 24 D CB 1.910 42.874 40.800 0.274 0.000 1.127 24 D HN 0.631 nan 8.370 nan 0.000 0.513 25 G N -1.114 107.793 108.800 0.178 0.000 3.206 25 G HA2 0.113 4.073 3.960 0.000 0.000 0.146 25 G HA3 0.113 4.073 3.960 0.000 0.000 0.146 25 G C 0.710 175.710 174.900 0.167 0.000 1.214 25 G CA -0.101 45.073 45.100 0.124 0.000 1.297 25 G HN 0.308 nan 8.290 nan 0.000 0.659 26 V N 1.388 121.334 119.914 0.054 0.000 2.407 26 V HA 0.220 4.340 4.120 0.000 0.000 0.248 26 V C 1.627 177.786 176.094 0.109 0.000 1.055 26 V CA 2.089 64.415 62.300 0.043 0.000 1.049 26 V CB -0.641 31.160 31.823 -0.037 0.000 0.662 26 V HN 0.851 nan 8.190 nan 0.000 0.455 27 G N -1.058 107.673 108.800 -0.114 0.000 2.498 27 G HA2 0.623 4.583 3.960 0.000 0.000 0.312 27 G HA3 0.623 4.583 3.960 0.000 0.000 0.312 27 G C -3.204 171.472 174.900 -0.374 0.000 1.230 27 G CA -1.502 43.386 45.100 -0.354 0.000 0.968 27 G HN 0.069 nan 8.290 nan 0.000 0.481 28 P HA 0.092 nan 4.420 nan 0.000 0.272 28 P C -0.013 177.242 177.300 -0.074 0.000 1.223 28 P CA -0.236 62.510 63.100 -0.590 0.000 0.784 28 P CB 0.301 31.592 31.700 -0.683 0.000 0.923 29 H N 2.359 121.400 119.070 -0.048 0.000 3.001 29 H HA 0.036 4.592 4.556 0.000 0.000 0.334 29 H C 0.300 175.626 175.328 -0.004 0.000 1.034 29 H CA 0.276 56.338 56.048 0.024 0.000 1.420 29 H CB 0.178 29.945 29.762 0.008 0.000 1.405 29 H HN 0.379 nan 8.280 nan 0.000 0.593 30 L N 2.033 123.221 121.223 -0.059 0.000 2.585 30 L HA -0.019 4.322 4.340 0.000 0.000 0.226 30 L C 0.815 177.587 176.870 -0.163 0.000 1.113 30 L CA -0.203 54.525 54.840 -0.186 0.000 0.876 30 L CB -0.229 41.743 42.059 -0.145 0.000 1.072 30 L HN 0.643 nan 8.230 nan 0.000 0.468 31 N N 1.373 120.035 118.700 -0.064 0.000 2.447 31 N HA -0.013 4.727 4.740 0.000 0.000 0.263 31 N C 0.946 176.444 175.510 -0.020 0.000 1.226 31 N CA 0.989 53.999 53.050 -0.066 0.000 0.906 31 N CB 1.091 39.569 38.487 -0.014 0.000 1.060 31 N HN 0.192 nan 8.380 nan 0.000 0.468 32 G N 0.565 109.325 108.800 -0.066 0.000 2.143 32 G HA2 -0.314 3.647 3.960 0.000 0.000 0.248 32 G HA3 -0.314 3.647 3.960 0.000 0.000 0.248 32 G C 0.547 175.425 174.900 -0.037 0.000 0.991 32 G CA 0.237 45.320 45.100 -0.030 0.000 0.689 32 G HN 0.641 nan 8.290 nan 0.000 0.522 33 V N -0.045 119.817 119.914 -0.088 0.000 2.667 33 V HA 0.099 4.219 4.120 0.000 0.000 0.252 33 V C 1.744 177.859 176.094 0.036 0.000 1.065 33 V CA 1.619 63.878 62.300 -0.068 0.000 1.083 33 V CB 0.085 31.786 31.823 -0.203 0.000 0.692 33 V HN 0.448 nan 8.190 nan 0.000 0.468 34 V N 2.158 122.075 119.914 0.005 0.000 2.446 34 V HA 0.511 4.631 4.120 0.000 0.000 0.276 34 V C 1.504 177.635 176.094 0.061 0.000 1.030 34 V CA 0.931 63.261 62.300 0.050 0.000 1.033 34 V CB -0.408 31.420 31.823 0.009 0.000 0.993 34 V HN 0.713 nan 8.190 nan 0.000 0.477 35 G N 4.221 113.079 108.800 0.097 0.000 2.195 35 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 35 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 35 G C 0.478 175.407 174.900 0.049 0.000 0.984 35 G CA 0.297 45.432 45.100 0.057 0.000 0.633 35 G HN 0.693 nan 8.290 nan 0.000 0.525 36 R N 1.252 121.804 120.500 0.087 0.000 2.490 36 R HA 0.464 4.804 4.340 0.000 0.000 0.280 36 R C 0.329 176.646 176.300 0.028 0.000 1.077 36 R CA 0.262 56.405 56.100 0.072 0.000 1.065 36 R CB 0.205 30.564 30.300 0.098 0.000 1.003 36 R HN 0.136 nan 8.270 nan 0.000 0.470 37 T N 3.303 117.845 114.554 -0.019 0.000 2.871 37 T HA 0.017 4.367 4.350 0.000 0.000 0.296 37 T C 0.020 174.629 174.700 -0.152 0.000 0.998 37 T CA -0.310 61.731 62.100 -0.098 0.000 1.162 37 T CB 0.511 69.338 68.868 -0.068 0.000 0.947 37 T HN 0.271 nan 8.240 nan 0.000 0.536 38 V N 3.499 123.201 119.914 -0.353 0.000 2.529 38 V HA 0.332 4.452 4.120 0.000 0.000 0.292 38 V C 1.123 177.005 176.094 -0.353 0.000 1.028 38 V CA 0.494 62.505 62.300 -0.481 0.000 1.074 38 V CB -0.340 31.015 31.823 -0.780 0.000 0.958 38 V HN 1.264 nan 8.190 nan 0.000 0.481 39 A N 4.141 126.695 122.820 -0.442 0.000 2.930 39 A HA -0.134 4.186 4.320 0.000 0.000 0.273 39 A C 1.513 178.785 177.584 -0.520 0.000 1.435 39 A CA 0.836 52.157 52.037 -1.192 0.000 0.780 39 A CB -1.725 16.646 19.000 -1.048 0.000 1.034 39 A HN 1.520 nan 8.150 nan 0.000 0.562 40 G N -1.274 107.445 108.800 -0.135 0.000 3.126 40 G HA2 0.425 4.385 3.960 0.000 0.000 0.224 40 G HA3 0.425 4.385 3.960 0.000 0.000 0.224 40 G C 0.485 175.489 174.900 0.174 0.000 1.142 40 G CA 0.605 45.720 45.100 0.024 0.000 0.759 40 G HN 0.967 nan 8.290 nan 0.000 0.550 41 V N 1.279 121.390 119.914 0.328 0.000 2.673 41 V HA 0.053 4.173 4.120 0.000 0.000 0.303 41 V C 0.169 176.469 176.094 0.344 0.000 1.046 41 V CA -0.406 62.106 62.300 0.353 0.000 1.126 41 V CB 1.271 33.299 31.823 0.340 0.000 0.934 41 V HN 0.374 nan 8.190 nan 0.000 0.487 42 D N 3.576 124.121 120.400 0.242 0.000 2.343 42 D HA 0.449 5.089 4.640 0.000 0.000 0.255 42 D C 0.983 177.391 176.300 0.181 0.000 1.187 42 D CA 1.035 55.145 54.000 0.183 0.000 0.875 42 D CB 0.513 41.385 40.800 0.120 0.000 1.136 42 D HN 0.953 nan 8.370 nan 0.000 0.469 43 G N 3.283 112.182 108.800 0.166 0.000 2.136 43 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 43 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 43 G C -0.083 174.890 174.900 0.123 0.000 0.989 43 G CA -0.046 45.125 45.100 0.119 0.000 0.682 43 G HN 0.487 nan 8.290 nan 0.000 0.522 44 F N 0.980 120.937 119.950 0.011 0.000 2.427 44 F HA 0.662 5.189 4.527 -0.000 0.000 0.346 44 F C 0.176 175.881 175.800 -0.159 0.000 1.120 44 F CA -1.749 56.169 58.000 -0.138 0.000 1.033 44 F CB 1.413 40.224 39.000 -0.314 0.000 1.126 44 F HN -0.014 nan 8.300 nan 0.000 0.462 45 N N 5.403 123.641 118.700 -0.771 0.000 2.508 45 N HA 0.108 4.848 4.740 0.000 0.000 0.253 45 N C -1.202 174.095 175.510 -0.355 0.000 1.145 45 N CA 0.042 52.849 53.050 -0.407 0.000 0.973 45 N CB -0.196 38.094 38.487 -0.328 0.000 1.305 45 N HN 0.439 nan 8.380 nan 0.000 0.506 46 Y N 0.509 120.856 120.300 0.079 0.000 2.299 46 Y HA 0.118 4.668 4.550 0.000 0.000 0.335 46 Y C 1.527 177.490 175.900 0.104 0.000 1.287 46 Y CA -0.377 57.853 58.100 0.216 0.000 1.424 46 Y CB 0.546 39.150 38.460 0.241 0.000 1.326 46 Y HN 0.415 nan 8.280 nan 0.000 0.567 47 S N -0.096 115.786 115.700 0.304 0.000 2.603 47 S HA 0.069 4.539 4.470 0.000 0.000 0.268 47 S C 0.509 175.209 174.600 0.165 0.000 1.317 47 S CA -0.695 57.615 58.200 0.183 0.000 1.012 47 S CB 0.907 64.210 63.200 0.170 0.000 0.926 47 S HN 0.657 nan 8.310 nan 0.000 0.539 48 D N 2.076 122.542 120.400 0.111 0.000 2.104 48 D HA -0.022 4.618 4.640 0.000 0.000 0.194 48 D C -0.670 175.679 176.300 0.081 0.000 0.994 48 D CA 1.429 55.480 54.000 0.085 0.000 0.830 48 D CB -1.909 38.928 40.800 0.061 0.000 0.959 48 D HN 0.487 nan 8.370 nan 0.000 0.452 49 P HA -0.117 nan 4.420 nan 0.000 0.218 49 P C 1.513 178.872 177.300 0.098 0.000 1.148 49 P CA 1.072 64.227 63.100 0.093 0.000 0.822 49 P CB 0.016 31.782 31.700 0.110 0.000 0.784 50 M N -0.533 119.137 119.600 0.116 0.000 2.254 50 M HA -0.060 4.420 4.480 0.000 0.000 0.265 50 M C 1.550 177.849 176.300 -0.002 0.000 1.066 50 M CA 1.806 57.158 55.300 0.087 0.000 1.123 50 M CB -0.688 32.032 32.600 0.200 0.000 1.388 50 M HN -0.270 nan 8.290 nan 0.000 0.425 51 K N -0.573 119.835 120.400 0.013 0.000 2.211 51 K HA 0.053 4.373 4.320 0.000 0.000 0.203 51 K C 1.654 178.227 176.600 -0.045 0.000 1.050 51 K CA 1.129 57.386 56.287 -0.049 0.000 0.945 51 K CB -0.212 32.294 32.500 0.010 0.000 0.732 51 K HN 0.407 nan 8.250 nan 0.000 0.451 52 A N 0.234 123.051 122.820 -0.005 0.000 2.218 52 A HA -0.061 4.259 4.320 0.000 0.000 0.209 52 A C 1.603 179.170 177.584 -0.029 0.000 1.168 52 A CA 0.553 52.580 52.037 -0.016 0.000 0.804 52 A CB -0.465 18.538 19.000 0.006 0.000 0.834 52 A HN 0.314 nan 8.150 nan 0.000 0.482 53 H N 0.321 119.315 119.070 -0.127 0.000 2.319 53 H HA 0.217 4.773 4.556 0.000 0.000 0.299 53 H C 1.280 176.475 175.328 -0.222 0.000 1.092 53 H CA 1.492 57.433 56.048 -0.178 0.000 1.302 53 H CB -0.291 29.312 29.762 -0.266 0.000 1.373 53 H HN 0.746 nan 8.280 nan 0.000 0.497 54 G N -1.471 107.203 108.800 -0.209 0.000 2.860 54 G HA2 0.217 4.177 3.960 0.000 0.000 0.553 54 G HA3 0.217 4.177 3.960 0.000 0.000 0.553 54 G C 0.618 175.311 174.900 -0.344 0.000 1.439 54 G CA 0.369 45.313 45.100 -0.260 0.000 0.879 54 G HN 1.454 nan 8.290 nan 0.000 0.545 55 G N -0.478 108.159 108.800 -0.271 0.000 2.642 55 G HA2 0.273 4.233 3.960 0.000 0.000 0.231 55 G HA3 0.273 4.233 3.960 0.000 0.000 0.231 55 G C -0.414 174.314 174.900 -0.286 0.000 1.338 55 G CA 0.819 45.763 45.100 -0.261 0.000 0.883 55 G HN 1.625 nan 8.290 nan 0.000 0.570 56 D N -1.007 119.237 120.400 -0.260 0.000 2.450 56 D HA 0.444 5.085 4.640 0.000 0.000 0.238 56 D C -0.552 175.596 176.300 -0.255 0.000 1.020 56 D CA -0.435 53.421 54.000 -0.240 0.000 1.010 56 D CB 0.934 41.676 40.800 -0.096 0.000 1.342 56 D HN 0.482 nan 8.370 nan 0.000 0.530 57 W N 1.828 123.114 121.300 -0.023 0.000 1.664 57 W HA 0.176 4.836 4.660 0.000 0.000 0.428 57 W C 0.800 177.313 176.519 -0.009 0.000 0.726 57 W CA -0.506 56.825 57.345 -0.025 0.000 1.774 57 W CB -0.052 29.368 29.460 -0.066 0.000 1.801 57 W HN 0.150 nan 8.180 nan 0.000 0.243 58 T N -1.429 113.247 114.554 0.203 0.000 2.813 58 T HA 0.140 4.490 4.350 0.000 0.000 0.297 58 T C -1.598 173.201 174.700 0.165 0.000 1.036 58 T CA -1.365 60.816 62.100 0.136 0.000 1.044 58 T CB 1.332 70.248 68.868 0.080 0.000 0.993 58 T HN -0.049 nan 8.240 nan 0.000 0.535 59 P HA -0.127 nan 4.420 nan 0.000 0.216 59 P C 1.536 178.907 177.300 0.118 0.000 1.150 59 P CA 1.217 64.377 63.100 0.099 0.000 0.843 59 P CB 0.073 31.812 31.700 0.066 0.000 0.787 60 E N 0.135 120.401 120.200 0.110 0.000 2.077 60 E HA -0.165 4.185 4.350 0.000 0.000 0.193 60 E C 1.899 178.599 176.600 0.167 0.000 0.989 60 E CA 1.696 58.163 56.400 0.112 0.000 0.800 60 E CB -1.173 28.575 29.700 0.081 0.000 0.746 60 E HN 0.069 nan 8.360 nan 0.000 0.452 61 A N 0.511 123.460 122.820 0.215 0.000 1.930 61 A HA -0.076 4.244 4.320 0.000 0.000 0.217 61 A C 2.332 180.206 177.584 0.483 0.000 1.175 61 A CA 1.374 53.612 52.037 0.336 0.000 0.627 61 A CB -0.696 18.494 19.000 0.317 0.000 0.815 61 A HN 0.354 nan 8.150 nan 0.000 0.443 62 L N -0.885 120.577 121.223 0.399 0.000 2.093 62 L HA -0.195 4.145 4.340 0.000 0.000 0.208 62 L C 2.912 179.894 176.870 0.186 0.000 1.085 62 L CA 1.026 56.017 54.840 0.252 0.000 0.755 62 L CB -0.455 41.669 42.059 0.109 0.000 0.904 62 L HN 0.395 nan 8.230 nan 0.000 0.435 63 Q N -0.083 119.814 119.800 0.161 0.000 2.050 63 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 63 Q C 2.073 178.153 176.000 0.132 0.000 0.980 63 Q CA 1.752 57.625 55.803 0.116 0.000 0.840 63 Q CB -0.149 28.647 28.738 0.097 0.000 0.898 63 Q HN 0.547 nan 8.270 nan 0.000 0.424 64 E N -0.345 119.965 120.200 0.183 0.000 2.031 64 E HA -0.184 4.166 4.350 0.000 0.000 0.193 64 E C 1.908 178.651 176.600 0.238 0.000 0.994 64 E CA 0.831 57.348 56.400 0.194 0.000 0.800 64 E CB -0.179 29.654 29.700 0.222 0.000 0.752 64 E HN 0.200 nan 8.360 nan 0.000 0.447 65 F N 1.542 121.592 119.950 0.167 0.000 2.095 65 F HA -0.153 4.374 4.527 0.000 0.000 0.298 65 F C 1.990 177.833 175.800 0.072 0.000 1.104 65 F CA 1.392 59.474 58.000 0.137 0.000 1.232 65 F CB -0.362 38.734 39.000 0.160 0.000 0.987 65 F HN 0.013 nan 8.300 nan 0.000 0.475 66 L N -0.527 120.641 121.223 -0.091 0.000 2.353 66 L HA -0.194 4.146 4.340 0.000 0.000 0.220 66 L C 2.132 178.963 176.870 -0.065 0.000 1.133 66 L CA 1.331 56.075 54.840 -0.159 0.000 0.798 66 L CB -1.110 40.917 42.059 -0.053 0.000 0.922 66 L HN 0.183 nan 8.230 nan 0.000 0.445 67 T N -0.804 113.732 114.554 -0.030 0.000 2.777 67 T HA -0.099 4.251 4.350 0.000 0.000 0.266 67 T C 1.022 175.694 174.700 -0.048 0.000 1.040 67 T CA 1.150 63.242 62.100 -0.013 0.000 1.141 67 T CB -0.084 68.796 68.868 0.019 0.000 0.868 67 T HN 0.134 nan 8.240 nan 0.000 0.444 68 N N 0.036 118.691 118.700 -0.074 0.000 2.824 68 N HA 0.229 4.969 4.740 0.000 0.000 0.224 68 N C -2.710 172.730 175.510 -0.116 0.000 1.418 68 N CA -1.466 51.537 53.050 -0.079 0.000 0.743 68 N CB 1.232 39.706 38.487 -0.023 0.000 1.395 68 N HN -0.115 nan 8.380 nan 0.000 0.548 69 P HA -0.172 nan 4.420 nan 0.000 0.216 69 P C 0.927 178.243 177.300 0.026 0.000 1.157 69 P CA 1.609 64.396 63.100 -0.522 0.000 0.880 69 P CB 0.421 31.771 31.700 -0.584 0.000 0.791 70 K N -1.192 119.225 120.400 0.028 0.000 2.283 70 K HA 0.007 4.327 4.320 0.000 0.000 0.202 70 K C 1.955 178.614 176.600 0.099 0.000 1.048 70 K CA 1.298 57.637 56.287 0.087 0.000 0.948 70 K CB -0.311 32.217 32.500 0.046 0.000 0.742 70 K HN 0.102 nan 8.250 nan 0.000 0.458 71 A N 0.388 123.258 122.820 0.083 0.000 2.044 71 A HA 0.036 4.357 4.320 0.000 0.000 0.213 71 A C 2.122 179.788 177.584 0.136 0.000 1.169 71 A CA 0.283 52.373 52.037 0.089 0.000 0.724 71 A CB 0.123 19.157 19.000 0.057 0.000 0.840 71 A HN 0.011 nan 8.150 nan 0.000 0.463 72 V N -0.448 119.584 119.914 0.197 0.000 2.346 72 V HA -0.053 4.067 4.120 0.000 0.000 0.244 72 V C 0.860 177.142 176.094 0.314 0.000 1.037 72 V CA 1.420 63.891 62.300 0.284 0.000 1.029 72 V CB 0.101 32.173 31.823 0.415 0.000 0.663 72 V HN 0.218 nan 8.190 nan 0.000 0.454 73 V N 1.661 121.792 119.914 0.361 0.000 2.233 73 V HA 0.246 4.366 4.120 0.000 0.000 0.261 73 V C 0.147 176.377 176.094 0.226 0.000 1.076 73 V CA -0.848 61.625 62.300 0.289 0.000 1.001 73 V CB 0.225 32.222 31.823 0.290 0.000 1.206 73 V HN 0.371 nan 8.190 nan 0.000 0.468 74 K N 2.264 122.765 120.400 0.167 0.000 2.504 74 K HA 0.251 4.571 4.320 0.000 0.000 0.278 74 K C 1.361 178.032 176.600 0.117 0.000 1.025 74 K CA 1.076 57.437 56.287 0.124 0.000 1.093 74 K CB 0.259 32.816 32.500 0.094 0.000 0.873 74 K HN 0.914 nan 8.250 nan 0.000 0.483 75 G N 2.027 110.892 108.800 0.108 0.000 2.176 75 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 75 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 75 G C 0.364 175.338 174.900 0.123 0.000 0.979 75 G CA 0.374 45.533 45.100 0.099 0.000 0.641 75 G HN 0.666 nan 8.290 nan 0.000 0.530 76 T N 0.488 115.139 114.554 0.161 0.000 2.932 76 T HA 0.378 4.728 4.350 0.000 0.000 0.312 76 T C 1.688 176.491 174.700 0.171 0.000 1.071 76 T CA 1.075 63.294 62.100 0.200 0.000 1.128 76 T CB 0.376 69.420 68.868 0.293 0.000 0.984 76 T HN 0.643 nan 8.240 nan 0.000 0.549 77 K N 3.969 124.474 120.400 0.175 0.000 2.437 77 K HA 0.195 4.515 4.320 0.000 0.000 0.198 77 K C 0.714 177.404 176.600 0.149 0.000 1.024 77 K CA -0.142 56.228 56.287 0.138 0.000 1.148 77 K CB -0.066 32.502 32.500 0.113 0.000 0.860 77 K HN 0.574 nan 8.250 nan 0.000 0.515 78 M N 2.100 121.818 119.600 0.197 0.000 2.319 78 M HA 0.255 4.735 4.480 0.000 0.000 0.343 78 M C -0.671 175.731 176.300 0.170 0.000 1.364 78 M CA -0.225 55.193 55.300 0.196 0.000 1.292 78 M CB 0.831 33.608 32.600 0.295 0.000 1.432 78 M HN 0.216 nan 8.290 nan 0.000 0.448 79 A N 6.050 128.949 122.820 0.133 0.000 2.915 79 A HA 0.384 4.704 4.320 0.000 0.000 0.292 79 A C -1.088 176.603 177.584 0.178 0.000 1.632 79 A CA -0.177 51.929 52.037 0.115 0.000 1.337 79 A CB -0.786 18.257 19.000 0.073 0.000 1.111 79 A HN 0.854 nan 8.150 nan 0.000 0.569 80 F N 1.759 121.691 119.950 -0.029 0.000 2.653 80 F HA 0.484 5.011 4.527 -0.000 0.000 0.327 80 F C 0.802 176.550 175.800 -0.087 0.000 1.195 80 F CA -0.204 57.760 58.000 -0.061 0.000 0.993 80 F CB 1.245 40.201 39.000 -0.074 0.000 1.259 80 F HN 0.426 nan 8.300 nan 0.000 0.478 81 A N 3.887 126.422 122.820 -0.474 0.000 1.908 81 A HA 0.419 4.740 4.320 0.000 0.000 0.218 81 A C 1.199 178.559 177.584 -0.373 0.000 1.181 81 A CA 1.529 53.349 52.037 -0.363 0.000 0.627 81 A CB -0.998 17.803 19.000 -0.331 0.000 0.818 81 A HN 1.770 nan 8.150 nan 0.000 0.445 82 G N -3.046 105.340 108.800 -0.691 0.000 2.347 82 G HA2 0.330 4.290 3.960 0.000 0.000 0.321 82 G HA3 0.330 4.290 3.960 0.000 0.000 0.321 82 G C -1.173 173.617 174.900 -0.183 0.000 1.412 82 G CA -0.637 44.311 45.100 -0.254 0.000 0.990 82 G HN 0.489 nan 8.290 nan 0.000 0.637 83 L N 2.456 123.727 121.223 0.079 0.000 2.297 83 L HA 0.347 4.688 4.340 0.000 0.000 0.277 83 L C -0.889 175.990 176.870 0.016 0.000 1.040 83 L CA -2.019 52.872 54.840 0.084 0.000 0.867 83 L CB 2.076 44.216 42.059 0.135 0.000 1.244 83 L HN 0.504 nan 8.230 nan 0.000 0.433 84 P HA -0.118 nan 4.420 nan 0.000 0.221 84 P C -0.061 177.237 177.300 -0.003 0.000 1.150 84 P CA 0.890 63.978 63.100 -0.019 0.000 0.800 84 P CB 0.321 31.998 31.700 -0.037 0.000 0.787 85 K N 0.369 120.771 120.400 0.005 0.000 2.276 85 K HA 0.207 4.527 4.320 0.000 0.000 0.285 85 K C 1.219 177.829 176.600 0.017 0.000 1.062 85 K CA -0.393 55.899 56.287 0.009 0.000 0.918 85 K CB 1.267 33.772 32.500 0.008 0.000 1.055 85 K HN -0.044 nan 8.250 nan 0.000 0.477 86 I N 2.646 123.227 120.570 0.017 0.000 2.335 86 I HA -0.335 3.835 4.170 0.000 0.000 0.251 86 I C 1.224 177.355 176.117 0.025 0.000 1.129 86 I CA 1.746 63.060 61.300 0.023 0.000 1.402 86 I CB 0.282 38.295 38.000 0.022 0.000 1.069 86 I HN 0.661 nan 8.210 nan 0.000 0.424 87 E N 0.816 121.029 120.200 0.020 0.000 2.110 87 E HA -0.225 4.125 4.350 0.000 0.000 0.193 87 E C 1.766 178.380 176.600 0.024 0.000 0.988 87 E CA 1.501 57.913 56.400 0.020 0.000 0.804 87 E CB -0.197 29.512 29.700 0.015 0.000 0.745 87 E HN 0.513 nan 8.360 nan 0.000 0.458 88 D N 0.047 120.462 120.400 0.024 0.000 2.097 88 D HA -0.090 4.550 4.640 0.000 0.000 0.195 88 D C 1.907 178.230 176.300 0.038 0.000 0.989 88 D CA 0.896 54.913 54.000 0.029 0.000 0.827 88 D CB -0.129 40.689 40.800 0.031 0.000 0.966 88 D HN 0.086 nan 8.370 nan 0.000 0.456 89 R N 0.646 121.169 120.500 0.038 0.000 2.073 89 R HA -0.052 4.288 4.340 0.000 0.000 0.234 89 R C 2.288 178.614 176.300 0.045 0.000 1.134 89 R CA 1.291 57.416 56.100 0.041 0.000 0.952 89 R CB -0.362 29.962 30.300 0.041 0.000 0.850 89 R HN 0.113 nan 8.270 nan 0.000 0.433 90 A N 1.876 124.720 122.820 0.041 0.000 1.858 90 A HA -0.200 4.120 4.320 0.000 0.000 0.216 90 A C 1.808 179.421 177.584 0.048 0.000 1.190 90 A CA 1.648 53.710 52.037 0.042 0.000 0.617 90 A CB -0.509 18.512 19.000 0.035 0.000 0.827 90 A HN 0.267 nan 8.150 nan 0.000 0.443 91 N N -0.241 118.487 118.700 0.046 0.000 2.166 91 N HA -0.126 4.614 4.740 0.000 0.000 0.186 91 N C 1.596 177.159 175.510 0.088 0.000 1.019 91 N CA 1.450 54.532 53.050 0.054 0.000 0.856 91 N CB -0.604 37.903 38.487 0.032 0.000 0.993 91 N HN 0.427 nan 8.380 nan 0.000 0.426 92 L N 1.327 122.603 121.223 0.090 0.000 2.017 92 L HA -0.006 4.334 4.340 0.000 0.000 0.208 92 L C 1.953 178.909 176.870 0.142 0.000 1.073 92 L CA 1.304 56.230 54.840 0.144 0.000 0.745 92 L CB -0.567 41.556 42.059 0.107 0.000 0.894 92 L HN 0.069 nan 8.230 nan 0.000 0.432 93 I N -0.379 120.239 120.570 0.080 0.000 2.226 93 I HA -0.290 3.880 4.170 0.000 0.000 0.245 93 I C 2.590 178.733 176.117 0.044 0.000 1.100 93 I CA 1.160 62.489 61.300 0.048 0.000 1.374 93 I CB -0.641 37.384 38.000 0.042 0.000 1.057 93 I HN 0.380 nan 8.210 nan 0.000 0.413 94 A N 0.253 123.112 122.820 0.065 0.000 1.877 94 A HA -0.291 4.029 4.320 0.000 0.000 0.216 94 A C 2.311 179.938 177.584 0.071 0.000 1.186 94 A CA 1.688 53.760 52.037 0.057 0.000 0.620 94 A CB -1.067 17.971 19.000 0.062 0.000 0.822 94 A HN 0.529 nan 8.150 nan 0.000 0.443 95 Y N 0.662 120.948 120.300 -0.024 0.000 2.128 95 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 95 Y C 1.895 177.747 175.900 -0.080 0.000 1.154 95 Y CA 1.823 59.895 58.100 -0.047 0.000 1.149 95 Y CB -0.422 38.013 38.460 -0.041 0.000 0.976 95 Y HN 0.209 nan 8.280 nan 0.000 0.505 96 L N 0.035 121.141 121.223 -0.195 0.000 2.141 96 L HA -0.187 4.153 4.340 0.000 0.000 0.209 96 L C 2.294 179.024 176.870 -0.233 0.000 1.094 96 L CA 1.546 56.196 54.840 -0.316 0.000 0.763 96 L CB -0.559 41.404 42.059 -0.160 0.000 0.908 96 L HN 0.280 nan 8.230 nan 0.000 0.437 97 E N 0.074 120.198 120.200 -0.128 0.000 2.204 97 E HA -0.160 4.190 4.350 0.000 0.000 0.195 97 E C 2.107 178.641 176.600 -0.109 0.000 0.990 97 E CA 1.007 57.355 56.400 -0.086 0.000 0.821 97 E CB -0.187 29.491 29.700 -0.036 0.000 0.750 97 E HN 0.563 nan 8.360 nan 0.000 0.477 98 G N 0.333 109.042 108.800 -0.151 0.000 2.813 98 G HA2 -0.107 3.853 3.960 0.000 0.000 0.209 98 G HA3 -0.107 3.853 3.960 0.000 0.000 0.209 98 G C 0.763 175.536 174.900 -0.212 0.000 1.150 98 G CA -0.068 44.945 45.100 -0.145 0.000 0.785 98 G HN 0.007 nan 8.290 nan 0.000 0.535 99 Q N 1.421 121.034 119.800 -0.312 0.000 2.771 99 Q HA 0.263 4.603 4.340 0.000 0.000 0.239 99 Q C 0.190 176.075 176.000 -0.192 0.000 1.231 99 Q CA -0.047 55.567 55.803 -0.315 0.000 1.056 99 Q CB 0.570 28.995 28.738 -0.521 0.000 1.284 99 Q HN 0.555 nan 8.270 nan 0.000 0.558 100 Q N 0.000 119.726 119.800 -0.123 0.000 2.315 100 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 100 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 100 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481