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_A 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 0.000 177.603 177.584 0.031 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 D N 0.840 121.260 120.400 0.034 0.000 2.473 3 D HA 0.505 5.149 4.640 0.006 0.000 0.226 3 D C -1.881 174.448 176.300 0.048 0.000 1.089 3 D CA -1.886 52.134 54.000 0.033 0.000 0.883 3 D CB 1.692 42.504 40.800 0.021 0.000 1.029 3 D HN 0.053 nan 8.370 nan 0.000 0.517 4 P HA -0.046 nan 4.420 nan 0.000 0.218 4 P C 1.017 178.366 177.300 0.083 0.000 1.149 4 P CA 0.877 64.056 63.100 0.131 0.000 0.817 4 P CB 0.322 32.103 31.700 0.136 0.000 0.785 5 A N 0.208 123.048 122.820 0.034 0.000 1.902 5 A HA -0.080 4.244 4.320 0.006 0.000 0.217 5 A C 2.318 179.868 177.584 -0.057 0.000 1.181 5 A CA 2.040 54.069 52.037 -0.013 0.000 0.623 5 A CB -1.569 17.430 19.000 -0.001 0.000 0.818 5 A HN 0.198 nan 8.150 nan 0.000 0.443 6 A N -0.575 122.227 122.820 -0.030 0.000 1.929 6 A HA 0.199 4.523 4.320 0.006 0.000 0.216 6 A C 2.375 179.924 177.584 -0.059 0.000 1.176 6 A CA 1.688 53.704 52.037 -0.035 0.000 0.628 6 A CB -1.282 17.713 19.000 -0.009 0.000 0.816 6 A HN 0.713 nan 8.150 nan 0.000 0.444 7 G N -0.410 108.365 108.800 -0.042 0.000 2.432 7 G HA2 -0.258 3.706 3.960 0.006 0.000 0.219 7 G HA3 -0.258 3.706 3.960 0.006 0.000 0.219 7 G C 1.421 176.150 174.900 -0.285 0.000 1.135 7 G CA 1.084 46.162 45.100 -0.036 0.000 0.767 7 G HN 0.677 nan 8.290 nan 0.000 0.550 8 E N 0.473 120.321 120.200 -0.587 0.000 2.110 8 E HA -0.143 4.211 4.350 0.006 0.000 0.193 8 E C 2.313 178.662 176.600 -0.419 0.000 0.988 8 E CA 1.039 56.804 56.400 -1.059 0.000 0.804 8 E CB -0.078 29.172 29.700 -0.750 0.000 0.745 8 E HN 0.418 nan 8.360 nan 0.000 0.458 9 K N -0.069 120.201 120.400 -0.216 0.000 2.097 9 K HA -0.077 4.247 4.320 0.006 0.000 0.205 9 K C 2.121 178.689 176.600 -0.053 0.000 1.050 9 K CA 1.213 57.441 56.287 -0.098 0.000 0.938 9 K CB 0.095 32.556 32.500 -0.064 0.000 0.718 9 K HN 0.050 nan 8.250 nan 0.000 0.442 10 V N 1.027 120.913 119.914 -0.045 0.000 2.490 10 V HA -0.211 3.913 4.120 0.006 0.000 0.250 10 V C 1.844 177.945 176.094 0.012 0.000 1.061 10 V CA 1.399 63.699 62.300 -0.000 0.000 1.064 10 V CB -0.558 31.279 31.823 0.023 0.000 0.670 10 V HN 0.220 nan 8.190 nan 0.000 0.461 11 F N 2.117 121.990 119.950 -0.129 0.000 2.494 11 F HA -0.002 4.528 4.527 0.005 0.000 0.298 11 F C 2.085 177.849 175.800 -0.060 0.000 1.106 11 F CA 1.001 58.952 58.000 -0.081 0.000 1.452 11 F CB -0.374 38.599 39.000 -0.045 0.000 1.085 11 F HN 0.184 nan 8.300 nan 0.000 0.569 12 G N 0.021 108.807 108.800 -0.025 0.000 2.479 12 G HA2 -0.262 3.701 3.960 0.006 0.000 0.220 12 G HA3 -0.262 3.701 3.960 0.006 0.000 0.220 12 G C 1.601 176.424 174.900 -0.128 0.000 1.115 12 G CA 0.486 45.554 45.100 -0.053 0.000 0.757 12 G HN 0.346 nan 8.290 nan 0.000 0.560 13 K N -0.593 119.713 120.400 -0.157 0.000 2.444 13 K HA 0.142 4.465 4.320 0.006 0.000 0.193 13 K C 1.324 177.727 176.600 -0.329 0.000 1.024 13 K CA 0.151 56.364 56.287 -0.123 0.000 1.077 13 K CB 0.189 32.708 32.500 0.031 0.000 0.833 13 K HN 0.380 nan 8.250 nan 0.000 0.517 14 C N 0.240 119.198 119.300 -0.571 0.000 3.123 14 C HA 0.069 4.533 4.460 0.006 0.000 0.399 14 C C 2.027 176.669 174.990 -0.581 0.000 1.320 14 C CA -0.489 58.103 59.018 -0.710 0.000 1.949 14 C CB -0.029 26.988 27.740 -1.204 0.000 2.692 14 C HN 0.464 nan 8.230 nan 0.000 0.623 15 K N 2.654 122.701 120.400 -0.587 0.000 2.360 15 K HA -0.031 4.293 4.320 0.006 0.000 0.201 15 K C 1.813 178.365 176.600 -0.080 0.000 1.046 15 K CA 1.698 57.868 56.287 -0.194 0.000 0.940 15 K CB -0.302 32.206 32.500 0.013 0.000 0.748 15 K HN 0.370 nan 8.250 nan 0.000 0.465 16 A N 0.737 123.492 122.820 -0.109 0.000 2.067 16 A HA -0.065 4.258 4.320 0.006 0.000 0.219 16 A C 1.807 179.343 177.584 -0.080 0.000 1.158 16 A CA 1.244 53.242 52.037 -0.066 0.000 0.661 16 A CB -0.356 18.611 19.000 -0.055 0.000 0.801 16 A HN 0.594 nan 8.150 nan 0.000 0.452 17 C N -2.068 117.150 119.300 -0.137 0.000 3.757 17 C HA 0.374 4.837 4.460 0.006 0.000 0.358 17 C C 0.348 175.133 174.990 -0.342 0.000 1.484 17 C CA -0.671 58.205 59.018 -0.236 0.000 1.862 17 C CB -0.687 26.851 27.740 -0.337 0.000 2.654 17 C HN 0.549 nan 8.230 nan 0.000 0.699 18 H N 0.976 120.003 119.070 -0.072 0.000 2.690 18 H HA 0.497 5.057 4.556 0.007 0.000 0.368 18 H C -0.791 174.629 175.328 0.154 0.000 1.150 18 H CA -0.051 56.001 56.048 0.006 0.000 1.174 18 H CB 1.629 31.378 29.762 -0.022 0.000 1.684 18 H HN 0.240 nan 8.280 nan 0.000 0.538 19 K N 1.570 122.159 120.400 0.315 0.000 2.350 19 K HA 0.453 4.777 4.320 0.006 0.000 0.241 19 K C 0.333 177.067 176.600 0.224 0.000 0.994 19 K CA -0.771 55.675 56.287 0.266 0.000 0.839 19 K CB 2.055 34.649 32.500 0.157 0.000 1.244 19 K HN 0.330 nan 8.250 nan 0.000 0.443 20 L N 1.385 122.668 121.223 0.101 0.000 3.014 20 L HA 0.104 4.448 4.340 0.006 0.000 0.263 20 L C 0.270 177.129 176.870 -0.018 0.000 1.207 20 L CA 0.035 54.864 54.840 -0.020 0.000 1.017 20 L CB 0.183 42.117 42.059 -0.208 0.000 1.360 20 L HN 0.658 nan 8.230 nan 0.000 0.560 21 D N -1.108 119.300 120.400 0.013 0.000 2.402 21 D HA 0.169 4.812 4.640 0.006 0.000 0.216 21 D C 1.342 177.602 176.300 -0.066 0.000 1.128 21 D CA 0.436 54.424 54.000 -0.021 0.000 0.833 21 D CB 0.740 41.538 40.800 -0.004 0.000 0.971 21 D HN 0.151 nan 8.370 nan 0.000 0.503 22 G N 0.233 108.968 108.800 -0.107 0.000 2.241 22 G HA2 -0.293 3.670 3.960 0.006 0.000 0.244 22 G HA3 -0.293 3.670 3.960 0.006 0.000 0.244 22 G C 0.012 174.740 174.900 -0.286 0.000 0.998 22 G CA -0.122 44.746 45.100 -0.388 0.000 0.621 22 G HN 0.491 nan 8.290 nan 0.000 0.519 23 N N 1.715 120.387 118.700 -0.046 0.000 2.529 23 N HA 0.475 5.219 4.740 0.006 0.000 0.278 23 N C -0.974 174.611 175.510 0.125 0.000 1.146 23 N CA -0.265 52.803 53.050 0.029 0.000 0.980 23 N CB 0.761 39.268 38.487 0.034 0.000 1.124 23 N HN 0.172 nan 8.380 nan 0.000 0.458 24 D N 0.177 120.662 120.400 0.141 0.000 2.181 24 D HA 0.466 5.110 4.640 0.006 0.000 0.248 24 D C 0.487 176.869 176.300 0.137 0.000 1.020 24 D CA -0.285 53.821 54.000 0.175 0.000 0.891 24 D CB 2.012 42.969 40.800 0.263 0.000 1.187 24 D HN 0.615 nan 8.370 nan 0.000 0.443 25 G N -0.414 108.462 108.800 0.127 0.000 3.418 25 G HA2 0.168 4.132 3.960 0.006 0.000 0.179 25 G HA3 0.168 4.132 3.960 0.006 0.000 0.179 25 G C 0.906 175.877 174.900 0.119 0.000 1.212 25 G CA -0.152 45.001 45.100 0.089 0.000 0.935 25 G HN 0.313 nan 8.290 nan 0.000 0.716 26 V N 1.367 121.296 119.914 0.025 0.000 2.332 26 V HA 0.160 4.284 4.120 0.006 0.000 0.248 26 V C 1.698 177.835 176.094 0.072 0.000 1.055 26 V CA 2.047 64.359 62.300 0.020 0.000 1.038 26 V CB -0.787 31.003 31.823 -0.056 0.000 0.651 26 V HN 0.735 nan 8.190 nan 0.000 0.450 27 G N -0.503 108.179 108.800 -0.197 0.000 2.511 27 G HA2 0.617 4.580 3.960 0.006 0.000 0.318 27 G HA3 0.617 4.580 3.960 0.006 0.000 0.318 27 G C -2.997 171.596 174.900 -0.512 0.000 1.210 27 G CA -1.337 43.476 45.100 -0.479 0.000 0.969 27 G HN 0.115 nan 8.290 nan 0.000 0.484 28 P HA 0.092 nan 4.420 nan 0.000 0.274 28 P C -0.117 177.112 177.300 -0.119 0.000 1.237 28 P CA -0.224 62.489 63.100 -0.645 0.000 0.793 28 P CB 0.530 31.690 31.700 -0.901 0.000 0.977 29 H N 1.653 120.709 119.070 -0.024 0.000 2.972 29 H HA 0.060 4.619 4.556 0.006 0.000 0.343 29 H C 0.315 175.650 175.328 0.011 0.000 1.054 29 H CA 0.023 56.095 56.048 0.040 0.000 1.412 29 H CB 0.395 30.170 29.762 0.022 0.000 1.385 29 H HN 0.362 nan 8.280 nan 0.000 0.600 30 L N 1.816 123.053 121.223 0.023 0.000 2.616 30 L HA -0.006 4.338 4.340 0.006 0.000 0.229 30 L C 0.733 177.565 176.870 -0.063 0.000 1.110 30 L CA -0.248 54.529 54.840 -0.105 0.000 0.884 30 L CB -0.168 41.821 42.059 -0.117 0.000 1.115 30 L HN 0.647 nan 8.230 nan 0.000 0.481 31 N N 1.458 120.179 118.700 0.035 0.000 2.440 31 N HA 0.002 4.746 4.740 0.006 0.000 0.265 31 N C 0.931 176.469 175.510 0.048 0.000 1.239 31 N CA 1.037 54.084 53.050 -0.006 0.000 0.909 31 N CB 1.140 39.624 38.487 -0.004 0.000 1.066 31 N HN 0.209 nan 8.380 nan 0.000 0.474 32 G N 0.554 109.341 108.800 -0.022 0.000 2.141 32 G HA2 -0.311 3.653 3.960 0.006 0.000 0.242 32 G HA3 -0.311 3.653 3.960 0.006 0.000 0.242 32 G C 0.530 175.428 174.900 -0.004 0.000 0.982 32 G CA 0.163 45.264 45.100 0.001 0.000 0.662 32 G HN 0.592 nan 8.290 nan 0.000 0.527 33 V N 0.222 120.109 119.914 -0.044 0.000 2.548 33 V HA 0.070 4.193 4.120 0.006 0.000 0.249 33 V C 1.829 177.939 176.094 0.027 0.000 1.055 33 V CA 1.650 63.924 62.300 -0.044 0.000 1.065 33 V CB 0.036 31.761 31.823 -0.164 0.000 0.681 33 V HN 0.445 nan 8.190 nan 0.000 0.462 34 V N 2.009 121.926 119.914 0.006 0.000 2.493 34 V HA 0.431 4.555 4.120 0.006 0.000 0.292 34 V C 1.568 177.700 176.094 0.063 0.000 1.016 34 V CA 1.010 63.337 62.300 0.045 0.000 1.097 34 V CB -0.394 31.436 31.823 0.011 0.000 0.947 34 V HN 0.734 nan 8.190 nan 0.000 0.479 35 G N 4.076 112.936 108.800 0.100 0.000 2.179 35 G HA2 -0.305 3.659 3.960 0.006 0.000 0.260 35 G HA3 -0.305 3.659 3.960 0.006 0.000 0.260 35 G C 0.507 175.438 174.900 0.052 0.000 0.977 35 G CA 0.453 45.590 45.100 0.062 0.000 0.641 35 G HN 0.731 nan 8.290 nan 0.000 0.533 36 R N 1.073 121.628 120.500 0.092 0.000 2.490 36 R HA 0.438 4.781 4.340 0.006 0.000 0.280 36 R C 0.372 176.693 176.300 0.034 0.000 1.077 36 R CA 0.195 56.340 56.100 0.075 0.000 1.065 36 R CB 0.174 30.534 30.300 0.100 0.000 1.003 36 R HN 0.122 nan 8.270 nan 0.000 0.470 37 T N 3.261 117.804 114.554 -0.019 0.000 2.866 37 T HA -0.018 4.336 4.350 0.006 0.000 0.293 37 T C 0.033 174.634 174.700 -0.166 0.000 1.005 37 T CA -0.167 61.873 62.100 -0.099 0.000 1.162 37 T CB 0.359 69.187 68.868 -0.066 0.000 0.968 37 T HN 0.281 nan 8.240 nan 0.000 0.530 38 V N 3.759 123.441 119.914 -0.386 0.000 2.540 38 V HA 0.312 4.436 4.120 0.006 0.000 0.297 38 V C 1.141 177.012 176.094 -0.371 0.000 1.024 38 V CA 0.625 62.596 62.300 -0.548 0.000 1.105 38 V CB -0.251 31.060 31.823 -0.854 0.000 0.938 38 V HN 1.262 nan 8.190 nan 0.000 0.482 39 A N 4.143 126.685 122.820 -0.465 0.000 2.925 39 A HA -0.145 4.179 4.320 0.006 0.000 0.265 39 A C 1.591 178.863 177.584 -0.520 0.000 1.419 39 A CA 0.852 52.195 52.037 -1.156 0.000 0.807 39 A CB -1.758 16.729 19.000 -0.854 0.000 1.043 39 A HN 1.521 nan 8.150 nan 0.000 0.600 40 G N -1.314 107.394 108.800 -0.154 0.000 3.042 40 G HA2 0.396 4.360 3.960 0.006 0.000 0.212 40 G HA3 0.396 4.360 3.960 0.006 0.000 0.212 40 G C 0.453 175.447 174.900 0.156 0.000 1.166 40 G CA 0.733 45.841 45.100 0.014 0.000 0.767 40 G HN 0.983 nan 8.290 nan 0.000 0.546 41 V N 2.108 122.218 119.914 0.328 0.000 2.427 41 V HA 0.136 4.260 4.120 0.006 0.000 0.268 41 V C -0.292 176.015 176.094 0.356 0.000 1.046 41 V CA -0.971 61.517 62.300 0.314 0.000 0.970 41 V CB 1.021 32.975 31.823 0.219 0.000 1.001 41 V HN 0.102 nan 8.190 nan 0.000 0.476 42 D N 3.732 124.276 120.400 0.240 0.000 2.424 42 D HA 0.403 5.047 4.640 0.006 0.000 0.244 42 D C 1.168 177.581 176.300 0.188 0.000 1.134 42 D CA 1.646 55.764 54.000 0.196 0.000 0.881 42 D CB 1.457 42.336 40.800 0.131 0.000 1.191 42 D HN 0.828 nan 8.370 nan 0.000 0.445 43 G N 2.429 111.322 108.800 0.155 0.000 2.336 43 G HA2 -0.291 3.672 3.960 0.006 0.000 0.233 43 G HA3 -0.291 3.672 3.960 0.006 0.000 0.233 43 G C 0.434 175.380 174.900 0.077 0.000 1.053 43 G CA -0.001 45.162 45.100 0.104 0.000 0.625 43 G HN 0.494 nan 8.290 nan 0.000 0.511 44 F N 2.586 122.525 119.950 -0.019 0.000 2.495 44 F HA 0.582 5.113 4.527 0.007 0.000 0.365 44 F C 0.601 176.278 175.800 -0.205 0.000 1.090 44 F CA -0.599 57.285 58.000 -0.195 0.000 1.235 44 F CB 0.736 39.465 39.000 -0.452 0.000 1.119 44 F HN 0.094 nan 8.300 nan 0.000 0.562 45 N N 5.961 124.025 118.700 -1.060 0.000 2.739 45 N HA 0.042 4.786 4.740 0.006 0.000 0.266 45 N C -1.290 173.900 175.510 -0.533 0.000 1.168 45 N CA 0.007 52.693 53.050 -0.607 0.000 1.055 45 N CB -0.611 37.590 38.487 -0.476 0.000 1.393 45 N HN 0.429 nan 8.380 nan 0.000 0.514 46 Y N 0.291 120.589 120.300 -0.004 0.000 2.357 46 Y HA 0.078 4.632 4.550 0.006 0.000 0.340 46 Y C 1.623 177.586 175.900 0.106 0.000 1.260 46 Y CA -0.329 57.904 58.100 0.220 0.000 1.425 46 Y CB 0.515 39.135 38.460 0.266 0.000 1.326 46 Y HN 0.354 nan 8.280 nan 0.000 0.580 47 S N 0.168 116.062 115.700 0.324 0.000 2.589 47 S HA 0.008 4.482 4.470 0.006 0.000 0.265 47 S C 0.560 175.263 174.600 0.172 0.000 1.342 47 S CA -0.560 57.758 58.200 0.197 0.000 1.005 47 S CB 0.752 64.067 63.200 0.192 0.000 0.909 47 S HN 0.670 nan 8.310 nan 0.000 0.555 48 D N 1.959 122.429 120.400 0.117 0.000 2.117 48 D HA 0.021 4.664 4.640 0.006 0.000 0.197 48 D C -0.628 175.725 176.300 0.089 0.000 0.987 48 D CA 1.227 55.281 54.000 0.090 0.000 0.829 48 D CB -1.826 39.013 40.800 0.065 0.000 0.961 48 D HN 0.490 nan 8.370 nan 0.000 0.460 49 P HA -0.116 nan 4.420 nan 0.000 0.216 49 P C 1.538 178.911 177.300 0.121 0.000 1.150 49 P CA 1.037 64.202 63.100 0.109 0.000 0.837 49 P CB 0.031 31.807 31.700 0.127 0.000 0.786 50 M N -0.293 119.387 119.600 0.134 0.000 2.117 50 M HA -0.127 4.357 4.480 0.006 0.000 0.262 50 M C 1.633 177.925 176.300 -0.013 0.000 1.065 50 M CA 1.881 57.233 55.300 0.086 0.000 1.114 50 M CB -0.790 31.918 32.600 0.181 0.000 1.361 50 M HN -0.259 nan 8.290 nan 0.000 0.408 51 K N -0.786 119.620 120.400 0.011 0.000 2.211 51 K HA 0.022 4.346 4.320 0.006 0.000 0.203 51 K C 1.676 178.262 176.600 -0.025 0.000 1.050 51 K CA 1.103 57.368 56.287 -0.036 0.000 0.945 51 K CB -0.194 32.323 32.500 0.028 0.000 0.732 51 K HN 0.423 nan 8.250 nan 0.000 0.451 52 A N 0.519 123.345 122.820 0.009 0.000 2.178 52 A HA -0.076 4.248 4.320 0.006 0.000 0.211 52 A C 1.772 179.339 177.584 -0.027 0.000 1.157 52 A CA 0.403 52.436 52.037 -0.007 0.000 0.780 52 A CB -0.437 18.567 19.000 0.007 0.000 0.828 52 A HN 0.272 nan 8.150 nan 0.000 0.476 53 H N 0.655 119.663 119.070 -0.102 0.000 2.267 53 H HA 0.085 4.644 4.556 0.005 0.000 0.297 53 H C 1.293 176.515 175.328 -0.177 0.000 1.080 53 H CA 2.086 58.050 56.048 -0.140 0.000 1.278 53 H CB -0.338 29.309 29.762 -0.191 0.000 1.365 53 H HN 0.640 nan 8.280 nan 0.000 0.489 54 G N -1.144 107.613 108.800 -0.073 0.000 2.796 54 G HA2 0.167 4.131 3.960 0.006 0.000 0.571 54 G HA3 0.167 4.131 3.960 0.006 0.000 0.571 54 G C 0.301 175.125 174.900 -0.128 0.000 1.370 54 G CA 0.430 45.452 45.100 -0.130 0.000 0.856 54 G HN 1.230 nan 8.290 nan 0.000 0.538 55 G N -0.742 107.965 108.800 -0.155 0.000 2.782 55 G HA2 0.313 4.277 3.960 0.006 0.000 0.228 55 G HA3 0.313 4.277 3.960 0.006 0.000 0.228 55 G C -0.501 174.248 174.900 -0.252 0.000 1.372 55 G CA 0.686 45.683 45.100 -0.171 0.000 0.862 55 G HN 1.520 nan 8.290 nan 0.000 0.547 56 D N -1.043 119.212 120.400 -0.240 0.000 2.374 56 D HA 0.432 5.076 4.640 0.006 0.000 0.239 56 D C -0.289 175.831 176.300 -0.301 0.000 0.991 56 D CA -0.442 53.412 54.000 -0.244 0.000 0.960 56 D CB 0.908 41.652 40.800 -0.092 0.000 1.284 56 D HN 0.482 nan 8.370 nan 0.000 0.512 57 W N 1.820 123.071 121.300 -0.080 0.000 1.438 57 W HA 0.134 4.796 4.660 0.004 0.000 0.455 57 W C 0.858 177.347 176.519 -0.050 0.000 0.656 57 W CA -0.511 56.778 57.345 -0.093 0.000 2.049 57 W CB -0.215 29.171 29.460 -0.124 0.000 1.683 57 W HN 0.171 nan 8.180 nan 0.000 0.228 58 T N -1.508 113.144 114.554 0.163 0.000 2.856 58 T HA 0.060 4.414 4.350 0.006 0.000 0.306 58 T C -1.513 173.274 174.700 0.146 0.000 1.062 58 T CA -1.133 61.035 62.100 0.114 0.000 1.083 58 T CB 1.232 70.138 68.868 0.064 0.000 0.984 58 T HN -0.027 nan 8.240 nan 0.000 0.542 59 P HA -0.119 nan 4.420 nan 0.000 0.216 59 P C 1.555 178.920 177.300 0.108 0.000 1.153 59 P CA 1.142 64.297 63.100 0.092 0.000 0.858 59 P CB 0.083 31.820 31.700 0.062 0.000 0.789 60 E N -0.153 120.108 120.200 0.101 0.000 2.047 60 E HA -0.143 4.211 4.350 0.006 0.000 0.191 60 E C 1.952 178.643 176.600 0.152 0.000 0.987 60 E CA 1.636 58.099 56.400 0.105 0.000 0.799 60 E CB -1.184 28.564 29.700 0.079 0.000 0.752 60 E HN 0.039 nan 8.360 nan 0.000 0.449 61 A N 0.600 123.529 122.820 0.182 0.000 1.902 61 A HA -0.136 4.187 4.320 0.006 0.000 0.217 61 A C 2.390 180.229 177.584 0.426 0.000 1.181 61 A CA 1.458 53.657 52.037 0.269 0.000 0.623 61 A CB -0.804 18.312 19.000 0.194 0.000 0.818 61 A HN 0.355 nan 8.150 nan 0.000 0.443 62 L N -0.464 120.984 121.223 0.375 0.000 2.017 62 L HA -0.291 4.053 4.340 0.006 0.000 0.208 62 L C 3.050 180.034 176.870 0.189 0.000 1.073 62 L CA 1.963 56.940 54.840 0.227 0.000 0.745 62 L CB -0.583 41.538 42.059 0.102 0.000 0.894 62 L HN 0.741 nan 8.230 nan 0.000 0.432 63 Q N 0.086 119.979 119.800 0.155 0.000 2.124 63 Q HA -0.232 4.112 4.340 0.006 0.000 0.202 63 Q C 1.738 177.821 176.000 0.138 0.000 0.977 63 Q CA 1.847 57.722 55.803 0.120 0.000 0.850 63 Q CB -0.409 28.384 28.738 0.092 0.000 0.901 63 Q HN 0.454 nan 8.270 nan 0.000 0.429 64 E N -0.236 120.071 120.200 0.178 0.000 2.047 64 E HA -0.135 4.219 4.350 0.006 0.000 0.191 64 E C 1.694 178.426 176.600 0.221 0.000 0.987 64 E CA 1.027 57.533 56.400 0.177 0.000 0.799 64 E CB -0.285 29.526 29.700 0.185 0.000 0.752 64 E HN 0.414 nan 8.360 nan 0.000 0.449 65 F N 1.687 121.717 119.950 0.132 0.000 2.126 65 F HA -0.167 4.363 4.527 0.005 0.000 0.299 65 F C 1.886 177.730 175.800 0.073 0.000 1.096 65 F CA 1.296 59.366 58.000 0.116 0.000 1.255 65 F CB -0.128 38.937 39.000 0.109 0.000 0.997 65 F HN -0.090 nan 8.300 nan 0.000 0.479 66 L N -0.626 120.614 121.223 0.027 0.000 2.362 66 L HA -0.162 4.182 4.340 0.006 0.000 0.219 66 L C 2.104 178.996 176.870 0.035 0.000 1.134 66 L CA 1.347 56.173 54.840 -0.023 0.000 0.807 66 L CB -0.998 41.085 42.059 0.040 0.000 0.927 66 L HN 0.169 nan 8.230 nan 0.000 0.447 67 T N -1.111 113.454 114.554 0.019 0.000 2.851 67 T HA -0.056 4.297 4.350 0.006 0.000 0.262 67 T C 0.958 175.627 174.700 -0.052 0.000 1.043 67 T CA 0.907 63.007 62.100 -0.000 0.000 1.140 67 T CB -0.040 68.841 68.868 0.023 0.000 0.872 67 T HN 0.104 nan 8.240 nan 0.000 0.446 68 N N 0.301 118.967 118.700 -0.056 0.000 2.827 68 N HA 0.226 4.970 4.740 0.006 0.000 0.240 68 N C -2.754 172.704 175.510 -0.088 0.000 1.352 68 N CA -1.458 51.549 53.050 -0.072 0.000 0.760 68 N CB 1.626 40.101 38.487 -0.021 0.000 1.426 68 N HN -0.145 nan 8.380 nan 0.000 0.561 69 P HA -0.137 nan 4.420 nan 0.000 0.216 69 P C 0.762 178.094 177.300 0.054 0.000 1.157 69 P CA 1.614 64.466 63.100 -0.415 0.000 0.880 69 P CB 0.443 31.846 31.700 -0.496 0.000 0.791 70 K N -1.275 119.152 120.400 0.045 0.000 2.432 70 K HA 0.091 4.415 4.320 0.006 0.000 0.196 70 K C 1.915 178.581 176.600 0.110 0.000 1.038 70 K CA 0.825 57.172 56.287 0.101 0.000 0.986 70 K CB -0.235 32.303 32.500 0.064 0.000 0.782 70 K HN 0.070 nan 8.250 nan 0.000 0.485 71 A N 0.388 123.267 122.820 0.098 0.000 1.975 71 A HA -0.009 4.314 4.320 0.006 0.000 0.215 71 A C 2.105 179.783 177.584 0.155 0.000 1.170 71 A CA 0.673 52.770 52.037 0.102 0.000 0.656 71 A CB 0.033 19.076 19.000 0.072 0.000 0.821 71 A HN 0.039 nan 8.150 nan 0.000 0.449 72 V N -0.727 119.325 119.914 0.229 0.000 2.500 72 V HA -0.008 4.116 4.120 0.006 0.000 0.243 72 V C 0.574 176.861 176.094 0.322 0.000 1.039 72 V CA 1.233 63.716 62.300 0.306 0.000 1.053 72 V CB 0.270 32.361 31.823 0.448 0.000 0.695 72 V HN 0.202 nan 8.190 nan 0.000 0.463 73 V N 1.532 121.658 119.914 0.352 0.000 2.315 73 V HA 0.283 4.406 4.120 0.006 0.000 0.265 73 V C -0.027 176.213 176.094 0.243 0.000 1.019 73 V CA -0.875 61.606 62.300 0.302 0.000 0.824 73 V CB 0.919 32.916 31.823 0.290 0.000 1.072 73 V HN 0.332 nan 8.190 nan 0.000 0.448 74 K N 2.540 123.050 120.400 0.183 0.000 2.447 74 K HA 0.383 4.706 4.320 0.006 0.000 0.281 74 K C 1.265 177.942 176.600 0.129 0.000 1.031 74 K CA 1.335 57.703 56.287 0.136 0.000 1.019 74 K CB 0.279 32.840 32.500 0.101 0.000 0.918 74 K HN 0.963 nan 8.250 nan 0.000 0.476 75 G N 2.237 111.109 108.800 0.119 0.000 2.175 75 G HA2 -0.273 3.691 3.960 0.006 0.000 0.244 75 G HA3 -0.273 3.691 3.960 0.006 0.000 0.244 75 G C 0.271 175.254 174.900 0.138 0.000 0.982 75 G CA 0.306 45.472 45.100 0.110 0.000 0.641 75 G HN 0.777 nan 8.290 nan 0.000 0.527 76 T N 0.489 115.151 114.554 0.180 0.000 2.906 76 T HA 0.374 4.728 4.350 0.006 0.000 0.320 76 T C 1.732 176.545 174.700 0.187 0.000 1.088 76 T CA 1.129 63.364 62.100 0.225 0.000 1.120 76 T CB 0.413 69.480 68.868 0.331 0.000 1.000 76 T HN 0.642 nan 8.240 nan 0.000 0.550 77 K N 3.764 124.284 120.400 0.200 0.000 2.417 77 K HA 0.185 4.508 4.320 0.006 0.000 0.196 77 K C 0.796 177.489 176.600 0.155 0.000 1.023 77 K CA -0.174 56.206 56.287 0.155 0.000 1.122 77 K CB -0.045 32.537 32.500 0.137 0.000 0.850 77 K HN 0.582 nan 8.250 nan 0.000 0.521 78 M N 2.349 122.067 119.600 0.197 0.000 2.156 78 M HA 0.211 4.695 4.480 0.006 0.000 0.345 78 M C -0.817 175.563 176.300 0.133 0.000 1.398 78 M CA -0.133 55.273 55.300 0.177 0.000 1.148 78 M CB 0.802 33.558 32.600 0.260 0.000 1.663 78 M HN 0.224 nan 8.290 nan 0.000 0.464 79 A N 6.863 129.748 122.820 0.109 0.000 2.506 79 A HA 0.518 4.842 4.320 0.006 0.000 0.320 79 A C -1.269 176.411 177.584 0.160 0.000 1.424 79 A CA -0.364 51.730 52.037 0.094 0.000 1.044 79 A CB -0.354 18.683 19.000 0.061 0.000 1.140 79 A HN 0.899 nan 8.150 nan 0.000 0.538 80 F N 2.238 122.149 119.950 -0.064 0.000 2.588 80 F HA 0.492 5.022 4.527 0.005 0.000 0.318 80 F C 0.850 176.590 175.800 -0.100 0.000 1.155 80 F CA -0.290 57.656 58.000 -0.090 0.000 0.967 80 F CB 1.584 40.510 39.000 -0.124 0.000 1.236 80 F HN 0.546 nan 8.300 nan 0.000 0.455 81 A N 4.018 126.382 122.820 -0.761 0.000 1.917 81 A HA 0.352 4.675 4.320 0.006 0.000 0.219 81 A C 1.257 178.388 177.584 -0.756 0.000 1.182 81 A CA 1.624 53.271 52.037 -0.650 0.000 0.633 81 A CB -1.272 17.417 19.000 -0.518 0.000 0.819 81 A HN 2.057 nan 8.150 nan 0.000 0.448 82 G N -2.901 105.039 108.800 -1.434 0.000 2.539 82 G HA2 0.139 4.102 3.960 0.006 0.000 0.686 82 G HA3 0.139 4.102 3.960 0.006 0.000 0.686 82 G C -0.809 173.856 174.900 -0.391 0.000 1.258 82 G CA -0.451 44.248 45.100 -0.668 0.000 0.846 82 G HN 0.711 nan 8.290 nan 0.000 0.647 83 L N 2.344 123.546 121.223 -0.035 0.000 2.313 83 L HA 0.365 4.708 4.340 0.006 0.000 0.273 83 L C -1.037 175.831 176.870 -0.003 0.000 1.028 83 L CA -1.910 52.949 54.840 0.031 0.000 0.871 83 L CB 2.052 44.188 42.059 0.128 0.000 1.242 83 L HN 0.504 nan 8.230 nan 0.000 0.434 84 P HA -0.084 nan 4.420 nan 0.000 0.229 84 P C -0.031 177.267 177.300 -0.004 0.000 1.160 84 P CA 0.714 63.800 63.100 -0.024 0.000 0.777 84 P CB 0.317 31.993 31.700 -0.040 0.000 0.814 85 K N 0.283 120.686 120.400 0.005 0.000 2.262 85 K HA 0.158 4.482 4.320 0.006 0.000 0.282 85 K C 1.020 177.632 176.600 0.021 0.000 1.066 85 K CA -0.571 55.722 56.287 0.011 0.000 0.901 85 K CB 1.236 33.742 32.500 0.010 0.000 1.089 85 K HN -0.169 nan 8.250 nan 0.000 0.476 86 I N 3.938 124.521 120.570 0.021 0.000 2.264 86 I HA -0.312 3.861 4.170 0.006 0.000 0.248 86 I C 2.219 178.354 176.117 0.030 0.000 1.111 86 I CA 1.799 63.116 61.300 0.028 0.000 1.382 86 I CB -0.068 37.948 38.000 0.026 0.000 1.060 86 I HN 0.705 nan 8.210 nan 0.000 0.418 87 E N -0.160 120.055 120.200 0.024 0.000 2.077 87 E HA -0.262 4.092 4.350 0.006 0.000 0.193 87 E C 1.532 178.150 176.600 0.029 0.000 0.989 87 E CA 1.693 58.108 56.400 0.024 0.000 0.800 87 E CB -0.862 28.849 29.700 0.018 0.000 0.746 87 E HN 0.476 nan 8.360 nan 0.000 0.452 88 D N 1.317 121.734 120.400 0.029 0.000 2.117 88 D HA -0.104 4.540 4.640 0.006 0.000 0.197 88 D C 2.199 178.527 176.300 0.046 0.000 0.987 88 D CA 1.128 55.149 54.000 0.034 0.000 0.829 88 D CB -0.256 40.566 40.800 0.036 0.000 0.961 88 D HN 0.242 nan 8.370 nan 0.000 0.460 89 R N 0.633 121.163 120.500 0.049 0.000 2.075 89 R HA 0.013 4.356 4.340 0.006 0.000 0.232 89 R C 2.291 178.624 176.300 0.055 0.000 1.126 89 R CA 1.207 57.340 56.100 0.055 0.000 0.963 89 R CB -0.333 30.001 30.300 0.056 0.000 0.858 89 R HN 0.108 nan 8.270 nan 0.000 0.435 90 A N 1.897 124.746 122.820 0.048 0.000 1.877 90 A HA -0.181 4.143 4.320 0.006 0.000 0.216 90 A C 1.796 179.412 177.584 0.052 0.000 1.186 90 A CA 1.488 53.553 52.037 0.047 0.000 0.620 90 A CB -0.448 18.575 19.000 0.039 0.000 0.822 90 A HN 0.241 nan 8.150 nan 0.000 0.443 91 N N -0.143 118.587 118.700 0.051 0.000 2.120 91 N HA -0.135 4.609 4.740 0.006 0.000 0.188 91 N C 1.576 177.141 175.510 0.091 0.000 1.024 91 N CA 1.458 54.542 53.050 0.057 0.000 0.852 91 N CB -0.616 37.894 38.487 0.038 0.000 1.003 91 N HN 0.396 nan 8.380 nan 0.000 0.424 92 L N 1.387 122.666 121.223 0.093 0.000 2.046 92 L HA 0.007 4.351 4.340 0.006 0.000 0.208 92 L C 1.925 178.887 176.870 0.152 0.000 1.077 92 L CA 1.268 56.196 54.840 0.147 0.000 0.747 92 L CB -0.622 41.507 42.059 0.117 0.000 0.896 92 L HN 0.117 nan 8.230 nan 0.000 0.432 93 I N -0.553 120.071 120.570 0.089 0.000 2.286 93 I HA -0.279 3.895 4.170 0.006 0.000 0.248 93 I C 2.563 178.708 176.117 0.048 0.000 1.115 93 I CA 1.074 62.408 61.300 0.056 0.000 1.392 93 I CB -0.629 37.398 38.000 0.046 0.000 1.065 93 I HN 0.355 nan 8.210 nan 0.000 0.418 94 A N 0.370 123.229 122.820 0.066 0.000 1.902 94 A HA -0.294 4.029 4.320 0.006 0.000 0.217 94 A C 2.304 179.927 177.584 0.065 0.000 1.181 94 A CA 1.698 53.768 52.037 0.055 0.000 0.623 94 A CB -1.044 17.993 19.000 0.062 0.000 0.818 94 A HN 0.529 nan 8.150 nan 0.000 0.443 95 Y N 0.593 120.879 120.300 -0.023 0.000 2.145 95 Y HA -0.162 4.391 4.550 0.005 0.000 0.286 95 Y C 1.925 177.776 175.900 -0.081 0.000 1.145 95 Y CA 1.838 59.908 58.100 -0.049 0.000 1.148 95 Y CB -0.419 38.015 38.460 -0.044 0.000 0.981 95 Y HN 0.208 nan 8.280 nan 0.000 0.507 96 L N 0.012 121.123 121.223 -0.187 0.000 2.083 96 L HA -0.206 4.137 4.340 0.006 0.000 0.209 96 L C 2.349 179.085 176.870 -0.224 0.000 1.083 96 L CA 1.714 56.380 54.840 -0.291 0.000 0.752 96 L CB -0.577 41.409 42.059 -0.123 0.000 0.899 96 L HN 0.262 nan 8.230 nan 0.000 0.433 97 E N 0.019 120.145 120.200 -0.123 0.000 2.153 97 E HA -0.173 4.181 4.350 0.006 0.000 0.194 97 E C 2.178 178.710 176.600 -0.113 0.000 0.988 97 E CA 0.952 57.300 56.400 -0.087 0.000 0.811 97 E CB -0.226 29.451 29.700 -0.038 0.000 0.746 97 E HN 0.564 nan 8.360 nan 0.000 0.466 98 G N 0.427 109.135 108.800 -0.154 0.000 2.484 98 G HA2 -0.189 3.774 3.960 0.006 0.000 0.218 98 G HA3 -0.189 3.774 3.960 0.006 0.000 0.218 98 G C 1.331 176.112 174.900 -0.198 0.000 1.130 98 G CA 0.211 45.222 45.100 -0.149 0.000 0.784 98 G HN 0.071 nan 8.290 nan 0.000 0.543 99 Q N -0.015 119.611 119.800 -0.290 0.000 2.222 99 Q HA 0.223 4.567 4.340 0.006 0.000 0.206 99 Q C 0.889 176.788 176.000 -0.169 0.000 0.877 99 Q CA -0.201 55.438 55.803 -0.274 0.000 0.958 99 Q CB 0.444 28.922 28.738 -0.433 0.000 1.075 99 Q HN 0.503 nan 8.270 nan 0.000 0.483 100 Q N 0.000 119.725 119.800 -0.126 0.000 2.315 100 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 100 Q CA 0.000 55.759 55.803 -0.074 0.000 1.022 100 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481