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 3ad9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MMLIECPNCG PRNENEFKYG GEAHVAYPED PNALSDKEWS RYLFYRGNKK DATA SEQUENCE GIFAERWVHS GGCRKWFNAL RDTVSYEFKA VYRAGEARPQ L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 M N 3.398 123.049 119.600 0.086 0.000 2.252 2 M HA 0.279 4.759 4.480 0.000 0.000 0.333 2 M C -0.749 175.560 176.300 0.015 0.000 1.111 2 M CA -0.137 55.219 55.300 0.093 0.000 1.140 2 M CB 0.490 33.176 32.600 0.143 0.000 1.538 2 M HN 0.697 nan 8.290 nan 0.000 0.448 3 L N 4.940 126.154 121.223 -0.015 0.000 2.265 3 L HA 0.524 4.864 4.340 0.000 0.000 0.289 3 L C -0.831 175.840 176.870 -0.332 0.000 1.033 3 L CA 0.141 54.916 54.840 -0.108 0.000 0.814 3 L CB 0.637 42.657 42.059 -0.065 0.000 1.203 3 L HN 0.497 nan 8.230 nan 0.000 0.423 4 I N 3.843 124.114 120.570 -0.499 0.000 2.404 4 I HA 0.321 4.491 4.170 0.000 0.000 0.293 4 I C -0.042 175.643 176.117 -0.720 0.000 0.992 4 I CA -0.660 60.043 61.300 -0.996 0.000 1.149 4 I CB 1.896 38.980 38.000 -1.526 0.000 1.315 4 I HN 0.573 nan 8.210 nan 0.000 0.446 5 E N 5.660 125.423 120.200 -0.728 0.000 1.993 5 E HA 0.152 4.502 4.350 0.000 0.000 0.271 5 E C -0.837 175.426 176.600 -0.562 0.000 1.008 5 E CA -0.526 55.590 56.400 -0.474 0.000 0.814 5 E CB 0.972 30.454 29.700 -0.362 0.000 1.098 5 E HN 0.682 nan 8.360 nan 0.000 0.407 6 C N 6.933 125.955 119.300 -0.462 0.000 2.629 6 C HA 0.200 4.660 4.460 0.000 0.000 0.410 6 C C -1.206 173.489 174.990 -0.492 0.000 1.339 6 C CA -1.725 56.923 59.018 -0.617 0.000 1.810 6 C CB 0.172 27.760 27.740 -0.254 0.000 2.549 6 C HN 0.713 nan 8.230 nan 0.000 0.589 7 P HA -0.079 nan 4.420 nan 0.000 0.220 7 P C 0.943 178.143 177.300 -0.166 0.000 1.148 7 P CA 1.538 64.450 63.100 -0.314 0.000 0.803 7 P CB 0.027 31.571 31.700 -0.260 0.000 0.782 8 N N -1.222 117.396 118.700 -0.136 0.000 2.220 8 N HA -0.040 4.700 4.740 0.000 0.000 0.182 8 N C 1.362 176.858 175.510 -0.024 0.000 1.023 8 N CA 1.110 54.136 53.050 -0.041 0.000 0.856 8 N CB -0.793 37.702 38.487 0.013 0.000 0.997 8 N HN 0.196 nan 8.380 nan 0.000 0.429 9 C N 0.042 119.338 119.300 -0.006 0.000 2.926 9 C HA 0.541 5.001 4.460 0.000 0.000 0.272 9 C C 1.349 176.330 174.990 -0.015 0.000 1.249 9 C CA -0.174 58.862 59.018 0.030 0.000 1.691 9 C CB -0.763 27.075 27.740 0.163 0.000 1.983 9 C HN 0.616 nan 8.230 nan 0.000 0.615 10 G N 1.467 110.220 108.800 -0.078 0.000 2.698 10 G HA2 -0.094 3.866 3.960 0.000 0.000 0.225 10 G HA3 -0.094 3.866 3.960 0.000 0.000 0.225 10 G C -3.220 171.617 174.900 -0.105 0.000 1.345 10 G CA -1.086 43.959 45.100 -0.091 0.000 0.871 10 G HN 0.109 nan 8.290 nan 0.000 0.540 11 P HA 0.423 nan 4.420 nan 0.000 0.271 11 P C -0.095 177.177 177.300 -0.047 0.000 1.220 11 P CA 0.225 63.259 63.100 -0.110 0.000 0.768 11 P CB 0.678 32.322 31.700 -0.093 0.000 0.848 12 R N 1.976 122.471 120.500 -0.009 0.000 2.764 12 R HA 0.393 4.733 4.340 0.000 0.000 0.270 12 R C -0.337 176.036 176.300 0.122 0.000 1.014 12 R CA -1.021 55.115 56.100 0.060 0.000 0.904 12 R CB 0.995 31.314 30.300 0.032 0.000 1.236 12 R HN 0.326 nan 8.270 nan 0.000 0.466 13 N N 1.890 120.647 118.700 0.096 0.000 2.508 13 N HA -0.029 4.711 4.740 0.000 0.000 0.264 13 N C 1.163 176.783 175.510 0.184 0.000 1.216 13 N CA 0.126 53.229 53.050 0.088 0.000 0.943 13 N CB 0.691 39.213 38.487 0.059 0.000 1.113 13 N HN 0.580 nan 8.380 nan 0.000 0.447 14 E N 0.759 121.030 120.200 0.119 0.000 2.171 14 E HA -0.284 4.066 4.350 0.000 0.000 0.197 14 E C 0.509 177.276 176.600 0.278 0.000 0.997 14 E CA 1.330 57.819 56.400 0.149 0.000 0.810 14 E CB -0.282 29.451 29.700 0.054 0.000 0.738 14 E HN 0.569 nan 8.360 nan 0.000 0.467 15 N N 1.151 119.955 118.700 0.173 0.000 2.461 15 N HA -0.097 4.643 4.740 0.000 0.000 0.188 15 N C 0.735 176.295 175.510 0.084 0.000 1.134 15 N CA 0.507 53.639 53.050 0.138 0.000 0.878 15 N CB 0.005 38.544 38.487 0.087 0.000 0.972 15 N HN 0.367 nan 8.380 nan 0.000 0.456 16 E N -0.760 119.464 120.200 0.040 0.000 2.502 16 E HA 0.092 4.442 4.350 0.000 0.000 0.194 16 E C -0.678 175.720 176.600 -0.337 0.000 1.062 16 E CA 0.216 56.520 56.400 -0.160 0.000 0.867 16 E CB 0.046 29.602 29.700 -0.241 0.000 0.888 16 E HN 0.313 nan 8.360 nan 0.000 0.510 17 F N 0.310 120.349 119.950 0.149 0.000 2.577 17 F HA 0.392 4.920 4.527 0.000 0.000 0.318 17 F C 0.267 176.201 175.800 0.223 0.000 1.065 17 F CA -1.040 57.078 58.000 0.197 0.000 0.929 17 F CB 1.529 40.649 39.000 0.200 0.000 1.237 17 F HN -0.436 nan 8.300 nan 0.000 0.468 18 K N 0.871 121.458 120.400 0.312 0.000 2.156 18 K HA 0.349 4.669 4.320 0.000 0.000 0.254 18 K C -1.573 175.098 176.600 0.117 0.000 0.950 18 K CA -0.998 55.400 56.287 0.186 0.000 0.849 18 K CB 2.003 34.520 32.500 0.029 0.000 1.100 18 K HN 0.522 nan 8.250 nan 0.000 0.434 19 Y N -0.051 120.135 120.300 -0.190 0.000 2.304 19 Y HA 0.294 4.844 4.550 0.000 0.000 0.328 19 Y C 0.897 176.563 175.900 -0.390 0.000 1.123 19 Y CA 0.107 57.851 58.100 -0.593 0.000 1.218 19 Y CB 1.380 39.469 38.460 -0.618 0.000 1.207 19 Y HN 0.782 nan 8.280 nan 0.000 0.495 20 G N 2.695 110.948 108.800 -0.912 0.000 3.735 20 G HA2 0.434 4.394 3.960 0.000 0.000 0.283 20 G HA3 0.434 4.394 3.960 0.000 0.000 0.283 20 G C 0.569 175.136 174.900 -0.554 0.000 1.007 20 G CA 0.187 45.054 45.100 -0.389 0.000 0.821 20 G HN 1.289 nan 8.290 nan 0.000 0.505 21 G N 0.746 108.804 108.800 -1.236 0.000 2.575 21 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 21 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 21 G C 0.118 174.746 174.900 -0.454 0.000 1.264 21 G CA 0.094 44.799 45.100 -0.658 0.000 0.935 21 G HN 0.765 nan 8.290 nan 0.000 0.568 22 E N 0.697 120.795 120.200 -0.171 0.000 2.413 22 E HA 0.474 4.824 4.350 0.000 0.000 0.263 22 E C 0.790 177.196 176.600 -0.323 0.000 1.015 22 E CA 0.049 56.285 56.400 -0.275 0.000 0.916 22 E CB 0.387 30.100 29.700 0.023 0.000 0.947 22 E HN 1.189 nan 8.360 nan 0.000 0.440 23 A N 3.890 126.449 122.820 -0.436 0.000 2.286 23 A HA 0.283 4.603 4.320 0.000 0.000 0.286 23 A C -0.295 177.112 177.584 -0.295 0.000 1.097 23 A CA -0.166 51.581 52.037 -0.483 0.000 0.821 23 A CB 0.323 18.879 19.000 -0.740 0.000 1.076 23 A HN 1.012 nan 8.150 nan 0.000 0.490 24 H N -1.652 117.392 119.070 -0.044 0.000 2.903 24 H HA -0.130 4.427 4.556 0.000 0.000 0.285 24 H C -0.657 174.675 175.328 0.008 0.000 1.231 24 H CA 0.726 56.775 56.048 0.000 0.000 1.135 24 H CB -2.393 27.384 29.762 0.025 0.000 1.328 24 H HN 0.370 nan 8.280 nan 0.000 0.388 25 V N 0.424 120.375 119.914 0.063 0.000 2.311 25 V HA 0.634 4.754 4.120 0.000 0.000 0.275 25 V C 0.896 177.063 176.094 0.123 0.000 1.022 25 V CA -0.070 62.282 62.300 0.085 0.000 0.830 25 V CB 1.478 33.326 31.823 0.041 0.000 1.012 25 V HN 0.557 nan 8.190 nan 0.000 0.452 26 A N 4.335 127.240 122.820 0.140 0.000 2.302 26 A HA 0.613 4.933 4.320 0.000 0.000 0.285 26 A C -0.544 177.153 177.584 0.189 0.000 1.105 26 A CA -0.428 51.695 52.037 0.144 0.000 0.816 26 A CB 0.288 19.342 19.000 0.090 0.000 1.067 26 A HN 0.727 nan 8.150 nan 0.000 0.489 27 Y N 2.246 122.551 120.300 0.007 0.000 2.712 27 Y HA 0.254 4.804 4.550 0.000 0.000 0.333 27 Y C -1.944 173.824 175.900 -0.221 0.000 1.225 27 Y CA -1.055 56.912 58.100 -0.222 0.000 1.499 27 Y CB 0.058 38.445 38.460 -0.121 0.000 1.288 27 Y HN 0.446 nan 8.280 nan 0.000 0.575 28 P HA 0.026 nan 4.420 nan 0.000 0.271 28 P C 0.396 177.486 177.300 -0.350 0.000 1.216 28 P CA 0.008 62.829 63.100 -0.464 0.000 0.771 28 P CB 0.944 32.386 31.700 -0.430 0.000 0.864 29 E N 1.985 122.093 120.200 -0.153 0.000 2.113 29 E HA -0.248 4.102 4.350 0.000 0.000 0.210 29 E C 0.285 176.823 176.600 -0.102 0.000 1.040 29 E CA 1.919 58.270 56.400 -0.081 0.000 0.847 29 E CB -0.277 29.391 29.700 -0.054 0.000 0.755 29 E HN 0.451 nan 8.360 nan 0.000 0.459 30 D N -2.508 117.807 120.400 -0.142 0.000 2.386 30 D HA 0.218 4.858 4.640 0.000 0.000 0.247 30 D C -2.322 173.855 176.300 -0.205 0.000 1.336 30 D CA -1.878 52.035 54.000 -0.146 0.000 0.976 30 D CB 1.420 42.162 40.800 -0.097 0.000 1.257 30 D HN -0.160 nan 8.370 nan 0.000 0.570 31 P HA -0.021 nan 4.420 nan 0.000 0.221 31 P C 0.974 178.039 177.300 -0.391 0.000 1.150 31 P CA 0.511 63.361 63.100 -0.417 0.000 0.800 31 P CB 0.356 31.659 31.700 -0.661 0.000 0.787 32 N N -0.138 118.386 118.700 -0.293 0.000 2.309 32 N HA -0.081 4.659 4.740 0.000 0.000 0.182 32 N C 1.517 176.931 175.510 -0.160 0.000 1.018 32 N CA 1.230 54.143 53.050 -0.228 0.000 0.876 32 N CB -0.627 37.758 38.487 -0.169 0.000 0.972 32 N HN 0.103 nan 8.380 nan 0.000 0.434 33 A N 0.492 123.232 122.820 -0.134 0.000 2.206 33 A HA 0.130 4.450 4.320 0.000 0.000 0.211 33 A C 0.954 178.495 177.584 -0.071 0.000 1.158 33 A CA 0.105 52.089 52.037 -0.089 0.000 0.761 33 A CB -0.078 18.877 19.000 -0.075 0.000 0.801 33 A HN 0.118 nan 8.150 nan 0.000 0.473 34 L N 1.148 122.321 121.223 -0.082 0.000 2.357 34 L HA 0.279 4.619 4.340 0.000 0.000 0.273 34 L C 0.997 177.861 176.870 -0.010 0.000 1.080 34 L CA -0.586 54.241 54.840 -0.022 0.000 0.803 34 L CB 1.526 43.610 42.059 0.042 0.000 1.174 34 L HN 0.388 nan 8.230 nan 0.000 0.443 35 S N 0.045 115.758 115.700 0.022 0.000 2.596 35 S HA 0.013 4.483 4.470 0.000 0.000 0.260 35 S C 0.573 175.228 174.600 0.093 0.000 1.336 35 S CA -0.585 57.635 58.200 0.034 0.000 0.993 35 S CB 0.898 64.115 63.200 0.029 0.000 0.923 35 S HN 0.592 nan 8.310 nan 0.000 0.567 36 D N 0.475 120.931 120.400 0.094 0.000 2.178 36 D HA -0.068 4.572 4.640 0.000 0.000 0.201 36 D C 1.751 178.167 176.300 0.192 0.000 0.980 36 D CA 1.196 55.296 54.000 0.167 0.000 0.842 36 D CB -0.210 40.665 40.800 0.125 0.000 0.948 36 D HN 0.707 nan 8.370 nan 0.000 0.472 37 K N 0.869 121.337 120.400 0.113 0.000 1.985 37 K HA -0.150 4.170 4.320 0.000 0.000 0.210 37 K C 1.798 178.433 176.600 0.059 0.000 1.047 37 K CA 1.247 57.575 56.287 0.067 0.000 0.932 37 K CB 0.067 32.579 32.500 0.020 0.000 0.716 37 K HN 0.054 nan 8.250 nan 0.000 0.439 38 E N -0.241 120.003 120.200 0.074 0.000 2.153 38 E HA -0.219 4.131 4.350 0.000 0.000 0.194 38 E C 1.735 178.437 176.600 0.170 0.000 0.988 38 E CA 1.049 57.495 56.400 0.076 0.000 0.811 38 E CB -0.231 29.512 29.700 0.071 0.000 0.746 38 E HN 0.538 nan 8.360 nan 0.000 0.466 39 W N 1.684 122.992 121.300 0.014 0.000 2.388 39 W HA -0.183 4.478 4.660 0.000 0.000 0.294 39 W C 2.374 178.946 176.519 0.090 0.000 1.212 39 W CA 1.614 58.984 57.345 0.043 0.000 1.271 39 W CB 0.029 29.500 29.460 0.019 0.000 1.126 39 W HN 0.143 nan 8.180 nan 0.000 0.535 40 S N 0.914 116.679 115.700 0.108 0.000 2.399 40 S HA -0.207 4.263 4.470 0.000 0.000 0.231 40 S C 1.741 176.415 174.600 0.125 0.000 1.022 40 S CA 1.115 59.399 58.200 0.140 0.000 0.983 40 S CB -0.415 62.953 63.200 0.280 0.000 0.803 40 S HN 0.124 nan 8.310 nan 0.000 0.480 41 R N 0.190 120.694 120.500 0.006 0.000 2.075 41 R HA 0.132 4.472 4.340 0.000 0.000 0.232 41 R C 2.076 178.368 176.300 -0.012 0.000 1.126 41 R CA 1.513 57.601 56.100 -0.020 0.000 0.963 41 R CB -1.448 28.774 30.300 -0.131 0.000 0.858 41 R HN 0.657 nan 8.270 nan 0.000 0.435 42 Y N 0.924 121.102 120.300 -0.203 0.000 2.097 42 Y HA -0.209 4.341 4.550 0.000 0.000 0.282 42 Y C 1.739 177.359 175.900 -0.467 0.000 1.152 42 Y CA 1.740 59.648 58.100 -0.320 0.000 1.136 42 Y CB -0.410 37.794 38.460 -0.427 0.000 0.975 42 Y HN -0.039 nan 8.280 nan 0.000 0.498 43 L N -1.633 119.051 121.223 -0.899 0.000 2.012 43 L HA -0.235 4.105 4.340 0.000 0.000 0.210 43 L C 1.517 177.815 176.870 -0.953 0.000 1.073 43 L CA 1.726 55.854 54.840 -1.187 0.000 0.748 43 L CB -0.469 40.590 42.059 -1.666 0.000 0.891 43 L HN 0.249 nan 8.230 nan 0.000 0.431 44 F N -3.453 116.407 119.950 -0.149 0.000 2.831 44 F HA 0.228 4.755 4.527 0.000 0.000 0.334 44 F C 0.125 175.850 175.800 -0.126 0.000 1.071 44 F CA -1.009 56.922 58.000 -0.116 0.000 1.172 44 F CB 0.126 39.073 39.000 -0.088 0.000 1.054 44 F HN -0.210 nan 8.300 nan 0.000 0.572 45 Y N 1.293 121.595 120.300 0.003 0.000 2.341 45 Y HA 0.681 5.231 4.550 0.000 0.000 0.337 45 Y C 0.456 176.343 175.900 -0.021 0.000 1.014 45 Y CA -0.904 57.203 58.100 0.012 0.000 1.111 45 Y CB 1.072 39.546 38.460 0.024 0.000 1.194 45 Y HN -0.332 nan 8.280 nan 0.000 0.462 46 R N 0.888 121.453 120.500 0.109 0.000 2.799 46 R HA 0.449 4.789 4.340 0.000 0.000 0.270 46 R C -0.244 176.134 176.300 0.131 0.000 1.010 46 R CA -1.170 54.989 56.100 0.099 0.000 0.916 46 R CB 1.499 31.835 30.300 0.060 0.000 1.228 46 R HN 0.849 nan 8.270 nan 0.000 0.469 47 G N 0.408 109.325 108.800 0.196 0.000 2.614 47 G HA2 0.030 3.990 3.960 0.000 0.000 0.239 47 G HA3 0.030 3.990 3.960 0.000 0.000 0.239 47 G C 0.251 175.209 174.900 0.096 0.000 1.240 47 G CA 0.113 45.349 45.100 0.227 0.000 0.842 47 G HN 0.495 nan 8.290 nan 0.000 0.584 48 N N -0.925 117.718 118.700 -0.095 0.000 2.595 48 N HA 0.051 4.791 4.740 0.000 0.000 0.291 48 N C -0.124 175.161 175.510 -0.373 0.000 1.706 48 N CA -0.540 52.318 53.050 -0.321 0.000 0.867 48 N CB 0.276 38.666 38.487 -0.161 0.000 1.414 48 N HN 0.406 nan 8.380 nan 0.000 0.492 49 K N 1.228 121.369 120.400 -0.433 0.000 2.511 49 K HA -0.066 4.254 4.320 0.000 0.000 0.280 49 K C -0.036 176.426 176.600 -0.229 0.000 1.008 49 K CA 0.383 56.544 56.287 -0.211 0.000 1.050 49 K CB 0.364 32.886 32.500 0.037 0.000 0.889 49 K HN 0.134 nan 8.250 nan 0.000 0.484 50 K N 3.369 123.710 120.400 -0.098 0.000 2.266 50 K HA 0.413 4.733 4.320 0.000 0.000 0.274 50 K C -0.286 176.310 176.600 -0.008 0.000 1.090 50 K CA 0.290 56.541 56.287 -0.059 0.000 0.925 50 K CB 0.010 32.485 32.500 -0.042 0.000 1.225 50 K HN 0.854 nan 8.250 nan 0.000 0.458 51 G N 3.116 111.927 108.800 0.018 0.000 2.270 51 G HA2 -0.071 3.889 3.960 0.000 0.000 0.268 51 G HA3 -0.071 3.889 3.960 0.000 0.000 0.268 51 G C -0.937 174.031 174.900 0.112 0.000 1.312 51 G CA -1.023 44.111 45.100 0.057 0.000 1.050 51 G HN 0.471 nan 8.290 nan 0.000 0.474 52 I N 1.081 121.725 120.570 0.124 0.000 2.581 52 I HA 0.394 4.564 4.170 0.000 0.000 0.285 52 I C -0.232 176.044 176.117 0.265 0.000 1.129 52 I CA 0.274 61.671 61.300 0.162 0.000 1.397 52 I CB 0.246 38.317 38.000 0.119 0.000 1.399 52 I HN 0.420 nan 8.210 nan 0.000 0.537 53 F N 6.792 126.786 119.950 0.073 0.000 2.529 53 F HA 0.676 5.203 4.527 0.000 0.000 0.320 53 F C -0.137 175.734 175.800 0.118 0.000 1.118 53 F CA -1.166 56.883 58.000 0.083 0.000 0.915 53 F CB 1.435 40.472 39.000 0.062 0.000 1.161 53 F HN 0.423 nan 8.300 nan 0.000 0.445 54 A N 6.090 128.687 122.820 -0.372 0.000 2.350 54 A HA 0.544 4.864 4.320 0.000 0.000 0.293 54 A C -0.468 176.650 177.584 -0.778 0.000 1.231 54 A CA -0.235 51.618 52.037 -0.307 0.000 0.883 54 A CB -0.302 18.687 19.000 -0.018 0.000 1.133 54 A HN 0.818 nan 8.150 nan 0.000 0.533 55 E N 2.490 122.390 120.200 -0.499 0.000 2.423 55 E HA 0.730 5.080 4.350 0.000 0.000 0.269 55 E C -0.956 175.385 176.600 -0.432 0.000 0.948 55 E CA -1.189 54.877 56.400 -0.556 0.000 0.802 55 E CB 1.457 30.965 29.700 -0.319 0.000 1.339 55 E HN 0.565 nan 8.360 nan 0.000 0.445 56 R N 0.302 120.446 120.500 -0.593 0.000 2.637 56 R HA 0.516 4.856 4.340 0.000 0.000 0.291 56 R C -1.330 174.527 176.300 -0.738 0.000 0.963 56 R CA -0.641 55.181 56.100 -0.465 0.000 0.901 56 R CB 1.392 31.597 30.300 -0.159 0.000 1.160 56 R HN 0.514 nan 8.270 nan 0.000 0.457 57 W N 0.846 121.674 121.300 -0.786 0.000 2.962 57 W HA 0.569 5.230 4.660 0.000 0.000 0.341 57 W C -0.959 174.939 176.519 -1.035 0.000 1.155 57 W CA -0.775 56.058 57.345 -0.853 0.000 1.165 57 W CB 1.834 30.728 29.460 -0.942 0.000 1.435 57 W HN 0.173 nan 8.180 nan 0.000 0.546 58 V N 1.679 121.273 119.914 -0.533 0.000 2.588 58 V HA 0.332 4.452 4.120 0.000 0.000 0.304 58 V C -0.617 175.538 176.094 0.101 0.000 1.042 58 V CA -0.753 61.209 62.300 -0.563 0.000 0.877 58 V CB 1.434 32.414 31.823 -1.404 0.000 0.996 58 V HN 0.709 nan 8.190 nan 0.000 0.425 59 H N 4.780 123.937 119.070 0.145 0.000 2.970 59 H HA 0.153 4.709 4.556 0.000 0.000 0.226 59 H C 1.481 176.697 175.328 -0.188 0.000 1.909 59 H CA 0.224 56.227 56.048 -0.076 0.000 1.388 59 H CB 0.550 30.315 29.762 0.005 0.000 1.773 59 H HN 0.945 nan 8.280 nan 0.000 0.559 60 S N 0.857 116.524 115.700 -0.056 0.000 2.399 60 S HA -0.110 4.360 4.470 0.000 0.000 0.231 60 S C 2.119 176.620 174.600 -0.165 0.000 1.022 60 S CA 0.761 58.903 58.200 -0.097 0.000 0.983 60 S CB 0.017 63.187 63.200 -0.050 0.000 0.803 60 S HN 0.589 nan 8.310 nan 0.000 0.480 61 G N 0.204 108.872 108.800 -0.221 0.000 3.026 61 G HA2 0.532 4.492 3.960 0.000 0.000 0.208 61 G HA3 0.532 4.492 3.960 0.000 0.000 0.208 61 G C 0.532 175.157 174.900 -0.460 0.000 1.169 61 G CA 0.200 45.150 45.100 -0.249 0.000 0.788 61 G HN 0.725 nan 8.290 nan 0.000 0.533 62 G N -0.405 107.906 108.800 -0.814 0.000 3.190 62 G HA2 0.142 4.102 3.960 0.000 0.000 0.191 62 G HA3 0.142 4.102 3.960 0.000 0.000 0.191 62 G C 1.556 176.136 174.900 -0.533 0.000 1.523 62 G CA 0.661 45.154 45.100 -1.011 0.000 0.842 62 G HN 0.521 nan 8.290 nan 0.000 0.782 63 C N -0.250 118.793 119.300 -0.429 0.000 2.456 63 C HA 0.392 4.852 4.460 0.000 0.000 0.279 63 C C 1.660 176.619 174.990 -0.052 0.000 1.427 63 C CA 0.646 59.592 59.018 -0.120 0.000 1.778 63 C CB -1.159 26.588 27.740 0.012 0.000 1.842 63 C HN 0.687 nan 8.230 nan 0.000 0.531 64 R N -0.550 119.911 120.500 -0.067 0.000 3.878 64 R HA -0.113 4.227 4.340 0.000 0.000 0.330 64 R C -0.809 175.552 176.300 0.100 0.000 1.186 64 R CA 0.831 56.931 56.100 0.001 0.000 0.885 64 R CB -1.498 28.799 30.300 -0.006 0.000 1.377 64 R HN 0.546 nan 8.270 nan 0.000 0.523 65 K N 0.201 120.700 120.400 0.164 0.000 2.110 65 K HA 0.255 4.575 4.320 0.000 0.000 0.263 65 K C 0.028 176.804 176.600 0.293 0.000 0.975 65 K CA -0.388 56.054 56.287 0.259 0.000 0.895 65 K CB 0.584 33.230 32.500 0.244 0.000 1.060 65 K HN -0.013 nan 8.250 nan 0.000 0.448 66 W N 3.278 124.693 121.300 0.191 0.000 2.261 66 W HA 0.313 4.974 4.660 0.000 0.000 0.323 66 W C 0.375 177.029 176.519 0.225 0.000 1.243 66 W CA -0.024 57.397 57.345 0.128 0.000 1.210 66 W CB 0.314 29.786 29.460 0.021 0.000 1.149 66 W HN 0.515 nan 8.180 nan 0.000 0.562 67 F N 0.362 120.427 119.950 0.191 0.000 2.754 67 F HA 0.599 5.126 4.527 0.000 0.000 0.320 67 F C -0.738 175.038 175.800 -0.041 0.000 1.156 67 F CA -1.490 56.540 58.000 0.049 0.000 0.950 67 F CB 1.019 40.027 39.000 0.012 0.000 1.388 67 F HN 0.133 nan 8.300 nan 0.000 0.485 68 N N 0.477 119.110 118.700 -0.112 0.000 2.362 68 N HA 0.805 5.545 4.740 0.000 0.000 0.299 68 N C -1.460 173.915 175.510 -0.225 0.000 1.170 68 N CA -0.620 52.163 53.050 -0.446 0.000 0.825 68 N CB 2.110 39.918 38.487 -1.131 0.000 1.299 68 N HN 1.032 nan 8.380 nan 0.000 0.502 69 A N 0.582 123.405 122.820 0.005 0.000 2.587 69 A HA 0.655 4.975 4.320 0.000 0.000 0.293 69 A C -1.485 176.330 177.584 0.385 0.000 1.087 69 A CA -0.619 51.644 52.037 0.377 0.000 0.692 69 A CB 1.110 20.484 19.000 0.623 0.000 1.291 69 A HN 0.499 nan 8.150 nan 0.000 0.407 70 L N 1.411 122.892 121.223 0.429 0.000 2.287 70 L HA 0.692 5.032 4.340 0.000 0.000 0.287 70 L C 0.242 177.242 176.870 0.216 0.000 1.022 70 L CA -0.343 54.666 54.840 0.281 0.000 0.814 70 L CB 1.384 43.584 42.059 0.235 0.000 1.217 70 L HN 0.813 nan 8.230 nan 0.000 0.420 71 R N 1.971 122.549 120.500 0.130 0.000 2.621 71 R HA 0.234 4.574 4.340 0.000 0.000 0.284 71 R C -1.192 175.146 176.300 0.062 0.000 0.998 71 R CA -0.734 55.335 56.100 -0.052 0.000 0.895 71 R CB 2.038 32.127 30.300 -0.352 0.000 1.195 71 R HN 0.527 nan 8.270 nan 0.000 0.450 72 D N 2.443 122.863 120.400 0.034 0.000 2.343 72 D HA -0.013 4.627 4.640 0.000 0.000 0.255 72 D C 0.643 177.007 176.300 0.107 0.000 1.187 72 D CA 0.220 54.267 54.000 0.078 0.000 0.875 72 D CB 1.578 42.412 40.800 0.057 0.000 1.136 72 D HN 0.676 nan 8.370 nan 0.000 0.469 73 T N 0.490 115.110 114.554 0.111 0.000 3.148 73 T HA 0.044 4.394 4.350 0.000 0.000 0.253 73 T C 1.543 176.367 174.700 0.207 0.000 1.134 73 T CA 0.061 62.236 62.100 0.124 0.000 1.051 73 T CB 0.188 69.051 68.868 -0.008 0.000 0.959 73 T HN 0.194 nan 8.240 nan 0.000 0.525 74 V N 1.683 121.669 119.914 0.121 0.000 2.521 74 V HA 0.035 4.155 4.120 0.000 0.000 0.239 74 V C 2.910 178.925 176.094 -0.131 0.000 1.053 74 V CA 1.313 63.629 62.300 0.026 0.000 1.073 74 V CB -0.214 31.600 31.823 -0.014 0.000 0.746 74 V HN 0.677 nan 8.190 nan 0.000 0.476 75 S N -1.711 113.941 115.700 -0.080 0.000 2.501 75 S HA -0.071 4.399 4.470 0.000 0.000 0.220 75 S C 1.101 175.630 174.600 -0.118 0.000 0.997 75 S CA 0.369 58.472 58.200 -0.162 0.000 0.919 75 S CB -0.190 62.978 63.200 -0.054 0.000 0.778 75 S HN 0.515 nan 8.310 nan 0.000 0.523 76 Y N 0.355 120.622 120.300 -0.056 0.000 4.841 76 Y HA -0.187 4.363 4.550 0.000 0.000 0.242 76 Y C 0.226 176.039 175.900 -0.146 0.000 1.002 76 Y CA 0.294 58.333 58.100 -0.101 0.000 2.011 76 Y CB -2.565 35.865 38.460 -0.050 0.000 1.554 76 Y HN 0.725 nan 8.280 nan 0.000 0.618 77 E N 0.816 121.047 120.200 0.053 0.000 2.290 77 E HA 0.348 4.698 4.350 0.000 0.000 0.277 77 E C -0.319 176.275 176.600 -0.010 0.000 1.035 77 E CA -0.410 56.021 56.400 0.052 0.000 0.873 77 E CB 0.348 30.084 29.700 0.061 0.000 1.029 77 E HN 0.078 nan 8.360 nan 0.000 0.419 78 F N 3.949 123.949 119.950 0.083 0.000 2.484 78 F HA 0.110 4.638 4.527 0.000 0.000 0.360 78 F C 1.405 177.252 175.800 0.078 0.000 1.101 78 F CA -0.013 58.036 58.000 0.083 0.000 1.251 78 F CB 0.955 39.975 39.000 0.033 0.000 1.132 78 F HN 0.472 nan 8.300 nan 0.000 0.570 79 K N 1.882 122.436 120.400 0.256 0.000 2.399 79 K HA 0.505 4.825 4.320 0.000 0.000 0.196 79 K C -0.109 176.601 176.600 0.182 0.000 1.103 79 K CA 0.330 56.723 56.287 0.177 0.000 0.986 79 K CB 0.708 33.286 32.500 0.131 0.000 0.952 79 K HN 0.572 nan 8.250 nan 0.000 0.541 80 A N 0.298 123.273 122.820 0.258 0.000 2.599 80 A HA 0.590 4.910 4.320 0.000 0.000 0.294 80 A C -1.513 176.284 177.584 0.355 0.000 1.055 80 A CA -0.607 51.575 52.037 0.241 0.000 0.683 80 A CB 1.359 20.468 19.000 0.181 0.000 1.278 80 A HN -0.149 nan 8.150 nan 0.000 0.412 81 V N 1.649 121.742 119.914 0.300 0.000 2.789 81 V HA 0.825 4.945 4.120 0.000 0.000 0.311 81 V C -0.916 175.411 176.094 0.390 0.000 1.073 81 V CA -0.423 62.068 62.300 0.319 0.000 0.921 81 V CB 1.509 33.363 31.823 0.052 0.000 1.009 81 V HN 1.280 nan 8.190 nan 0.000 0.426 82 Y N 1.420 121.823 120.300 0.172 0.000 2.670 82 Y HA 0.776 5.326 4.550 0.000 0.000 0.334 82 Y C -0.442 175.571 175.900 0.188 0.000 1.185 82 Y CA -1.548 56.634 58.100 0.136 0.000 1.053 82 Y CB 1.310 39.847 38.460 0.130 0.000 1.298 82 Y HN 0.406 nan 8.280 nan 0.000 0.459 83 R N 1.232 121.864 120.500 0.220 0.000 2.528 83 R HA 0.680 5.020 4.340 0.000 0.000 0.271 83 R C -0.221 176.156 176.300 0.128 0.000 1.056 83 R CA -0.418 55.773 56.100 0.152 0.000 1.117 83 R CB 1.163 31.545 30.300 0.137 0.000 1.085 83 R HN 0.875 nan 8.270 nan 0.000 0.530 84 A N 0.816 123.718 122.820 0.136 0.000 2.531 84 A HA 0.345 4.665 4.320 0.000 0.000 0.236 84 A C 1.309 178.965 177.584 0.120 0.000 1.062 84 A CA 0.934 53.038 52.037 0.111 0.000 0.760 84 A CB -0.433 18.646 19.000 0.133 0.000 0.995 84 A HN 0.920 nan 8.150 nan 0.000 0.501 85 G N 1.374 110.249 108.800 0.125 0.000 2.336 85 G HA2 -0.226 3.734 3.960 0.000 0.000 0.233 85 G HA3 -0.226 3.734 3.960 0.000 0.000 0.233 85 G C 0.194 175.195 174.900 0.168 0.000 1.053 85 G CA 0.520 45.696 45.100 0.127 0.000 0.625 85 G HN 0.901 nan 8.290 nan 0.000 0.511 86 E N 1.219 121.556 120.200 0.228 0.000 2.366 86 E HA 0.572 4.922 4.350 0.000 0.000 0.266 86 E C 0.742 177.552 176.600 0.350 0.000 1.051 86 E CA 0.023 56.583 56.400 0.268 0.000 0.884 86 E CB 1.078 30.964 29.700 0.310 0.000 1.006 86 E HN 0.732 nan 8.360 nan 0.000 0.417 87 A N 2.903 125.830 122.820 0.177 0.000 2.407 87 A HA 0.133 4.453 4.320 0.000 0.000 0.248 87 A C 0.274 177.844 177.584 -0.023 0.000 1.082 87 A CA -0.258 51.807 52.037 0.047 0.000 0.785 87 A CB 0.349 19.328 19.000 -0.036 0.000 1.020 87 A HN 0.710 nan 8.150 nan 0.000 0.489 88 R N 1.936 122.360 120.500 -0.126 0.000 2.537 88 R HA 0.103 4.443 4.340 0.000 0.000 0.281 88 R C -2.160 173.931 176.300 -0.348 0.000 0.988 88 R CA -0.623 55.350 56.100 -0.212 0.000 1.077 88 R CB 0.095 30.359 30.300 -0.060 0.000 0.932 88 R HN 0.549 nan 8.270 nan 0.000 0.409 89 P HA 0.125 nan 4.420 nan 0.000 0.278 89 P C -1.501 175.703 177.300 -0.160 0.000 1.258 89 P CA -0.458 62.464 63.100 -0.297 0.000 0.811 89 P CB 0.906 32.422 31.700 -0.307 0.000 1.063 90 Q N 0.456 120.199 119.800 -0.094 0.000 2.290 90 Q HA 0.458 4.798 4.340 0.000 0.000 0.259 90 Q C -0.029 175.952 176.000 -0.030 0.000 0.941 90 Q CA -0.447 55.327 55.803 -0.049 0.000 0.912 90 Q CB 1.077 29.794 28.738 -0.035 0.000 1.244 90 Q HN 0.320 nan 8.270 nan 0.000 0.441 91 L N 0.000 121.217 121.223 -0.010 0.000 2.949 91 L HA 0.000 4.340 4.340 0.000 0.000 0.249 91 L CA 0.000 54.843 54.840 0.004 0.000 0.813 91 L CB 0.000 42.073 42.059 0.023 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502