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 3nja_1_D DATA FIRST_RESID 15 DATA SEQUENCE IGSWVLHXES GRLEWSQAVH DIFGTDSATF DATEDAYFQR VHPDDRARVR DATA SEQUENCE RELDRHVLGD RPFDVEYRIV RPDGQVRELL ERNHIQRQAS GQVDHLWGTV DATA SEQUENCE IDXTE 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 15 I HA 0.000 nan 4.170 nan 0.000 0.288 15 I C 0.000 176.106 176.117 -0.018 0.000 1.063 15 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 15 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 16 G N 3.418 112.206 108.800 -0.020 0.000 2.453 16 G HA2 0.739 4.699 3.960 -0.001 0.000 0.323 16 G HA3 0.739 4.699 3.960 -0.001 0.000 0.323 16 G C -1.371 173.520 174.900 -0.014 0.000 1.198 16 G CA -0.365 44.721 45.100 -0.024 0.000 0.959 16 G HN 0.439 nan 8.290 nan 0.000 0.482 17 S N 0.647 116.333 115.700 -0.023 0.000 2.532 17 S HA 0.817 5.286 4.470 -0.001 0.000 0.301 17 S C -1.010 173.609 174.600 0.033 0.000 1.083 17 S CA -0.673 57.486 58.200 -0.068 0.000 1.025 17 S CB 1.174 64.328 63.200 -0.077 0.000 1.056 17 S HN 0.666 nan 8.310 nan 0.000 0.494 18 W N 0.526 121.771 121.300 -0.091 0.000 3.167 18 W HA 0.755 5.415 4.660 -0.000 0.000 0.324 18 W C -2.425 174.088 176.519 -0.009 0.000 1.230 18 W CA -0.954 56.373 57.345 -0.029 0.000 1.184 18 W CB 0.447 29.826 29.460 -0.136 0.000 1.414 18 W HN 0.361 nan 8.180 nan 0.000 0.551 19 V N 3.344 123.476 119.914 0.363 0.000 2.686 19 V HA 0.347 4.467 4.120 -0.001 0.000 0.306 19 V C -0.910 175.328 176.094 0.240 0.000 1.065 19 V CA -0.697 61.684 62.300 0.137 0.000 0.894 19 V CB 1.822 33.562 31.823 -0.138 0.000 1.004 19 V HN 0.455 nan 8.190 nan 0.000 0.424 20 L N 5.463 126.825 121.223 0.232 0.000 2.265 20 L HA 0.568 4.907 4.340 -0.001 0.000 0.289 20 L C 0.257 177.126 176.870 -0.003 0.000 1.033 20 L CA 0.289 55.224 54.840 0.159 0.000 0.814 20 L CB 0.435 42.600 42.059 0.176 0.000 1.203 20 L HN 0.669 nan 8.230 nan 0.000 0.423 24 S N 0.104 115.841 115.700 0.061 0.000 2.432 24 S HA -0.261 4.209 4.470 -0.001 0.000 0.243 24 S C 1.642 176.264 174.600 0.035 0.000 1.069 24 S CA 3.428 61.644 58.200 0.027 0.000 1.047 24 S CB -0.827 62.364 63.200 -0.016 0.000 0.854 24 S HN 0.849 nan 8.310 nan 0.000 0.474 25 G N 0.875 109.719 108.800 0.073 0.000 2.353 25 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.258 25 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.258 25 G C 0.281 175.219 174.900 0.062 0.000 1.013 25 G CA 0.712 45.849 45.100 0.061 0.000 0.622 25 G HN 0.961 nan 8.290 nan 0.000 0.535 26 R N 0.500 121.035 120.500 0.059 0.000 2.502 26 R HA 0.378 4.718 4.340 -0.001 0.000 0.292 26 R C 0.202 176.593 176.300 0.151 0.000 0.998 26 R CA -0.422 55.706 56.100 0.046 0.000 1.056 26 R CB 0.174 30.459 30.300 -0.026 0.000 0.939 26 R HN 0.324 nan 8.270 nan 0.000 0.411 27 L N 2.995 124.251 121.223 0.056 0.000 2.375 27 L HA 0.349 4.689 4.340 -0.001 0.000 0.271 27 L C -0.504 176.433 176.870 0.112 0.000 1.107 27 L CA 0.117 55.004 54.840 0.079 0.000 0.806 27 L CB 1.416 43.419 42.059 -0.093 0.000 1.146 27 L HN 0.839 nan 8.230 nan 0.000 0.447 28 E N 2.655 123.031 120.200 0.292 0.000 2.246 28 E HA 0.366 4.715 4.350 -0.001 0.000 0.266 28 E C -2.096 174.859 176.600 0.592 0.000 0.880 28 E CA -0.605 56.000 56.400 0.341 0.000 0.762 28 E CB 1.022 30.939 29.700 0.361 0.000 1.180 28 E HN 0.489 nan 8.360 nan 0.000 0.416 29 W N 2.155 123.518 121.300 0.105 0.000 2.785 29 W HA 0.365 5.025 4.660 -0.001 0.000 0.333 29 W C 0.151 176.702 176.519 0.055 0.000 1.062 29 W CA -0.892 56.462 57.345 0.015 0.000 1.233 29 W CB 1.846 31.143 29.460 -0.272 0.000 1.413 29 W HN 0.344 nan 8.180 nan 0.000 0.489 30 S N 1.572 117.384 115.700 0.186 0.000 2.584 30 S HA -0.025 4.445 4.470 -0.001 0.000 0.270 30 S C 1.200 175.907 174.600 0.178 0.000 1.346 30 S CA 0.070 58.351 58.200 0.135 0.000 1.018 30 S CB 1.000 64.232 63.200 0.052 0.000 0.899 30 S HN 0.519 nan 8.310 nan 0.000 0.542 31 Q N 2.254 122.173 119.800 0.197 0.000 2.170 31 Q HA -0.082 4.257 4.340 -0.001 0.000 0.203 31 Q C 2.422 178.522 176.000 0.167 0.000 0.976 31 Q CA 1.657 57.608 55.803 0.247 0.000 0.858 31 Q CB -0.948 27.889 28.738 0.166 0.000 0.907 31 Q HN 0.863 nan 8.270 nan 0.000 0.433 32 A N 0.110 122.983 122.820 0.087 0.000 1.948 32 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 32 A C 2.362 179.954 177.584 0.014 0.000 1.177 32 A CA 1.862 53.924 52.037 0.042 0.000 0.636 32 A CB -0.744 18.264 19.000 0.014 0.000 0.815 32 A HN 0.238 nan 8.150 nan 0.000 0.449 33 V N -0.387 119.494 119.914 -0.055 0.000 2.237 33 V HA -0.284 3.835 4.120 -0.001 0.000 0.245 33 V C 2.429 178.466 176.094 -0.094 0.000 1.046 33 V CA 2.127 64.279 62.300 -0.246 0.000 1.007 33 V CB -1.218 30.169 31.823 -0.727 0.000 0.638 33 V HN 0.665 nan 8.190 nan 0.000 0.445 34 H N 0.530 119.672 119.070 0.121 0.000 2.357 34 H HA -0.192 4.363 4.556 -0.001 0.000 0.296 34 H C 2.248 177.655 175.328 0.133 0.000 1.108 34 H CA 2.137 58.300 56.048 0.190 0.000 1.273 34 H CB -0.429 29.439 29.762 0.178 0.000 1.367 34 H HN 0.503 nan 8.280 nan 0.000 0.498 35 D N 0.327 120.850 120.400 0.204 0.000 2.144 35 D HA -0.099 4.540 4.640 -0.001 0.000 0.199 35 D C 2.421 178.765 176.300 0.074 0.000 0.984 35 D CA 0.616 54.685 54.000 0.116 0.000 0.834 35 D CB -0.423 40.422 40.800 0.075 0.000 0.955 35 D HN 0.384 nan 8.370 nan 0.000 0.465 36 I N -0.394 120.209 120.570 0.055 0.000 2.163 36 I HA -0.231 3.939 4.170 -0.001 0.000 0.240 36 I C 1.831 177.897 176.117 -0.085 0.000 1.081 36 I CA 1.029 62.302 61.300 -0.045 0.000 1.353 36 I CB -0.255 37.681 38.000 -0.106 0.000 1.054 36 I HN -0.082 nan 8.210 nan 0.000 0.407 37 F N 0.701 120.592 119.950 -0.097 0.000 2.558 37 F HA 0.143 4.670 4.527 -0.001 0.000 0.298 37 F C 1.665 177.470 175.800 0.007 0.000 1.119 37 F CA 0.656 58.630 58.000 -0.045 0.000 1.451 37 F CB -0.147 38.846 39.000 -0.012 0.000 1.091 37 F HN 0.225 nan 8.300 nan 0.000 0.563 38 G N 1.395 110.310 108.800 0.192 0.000 2.248 38 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.252 38 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.252 38 G C -0.135 174.857 174.900 0.152 0.000 1.085 38 G CA 0.127 45.307 45.100 0.133 0.000 0.845 38 G HN 0.306 nan 8.290 nan 0.000 0.494 39 T N -1.058 113.619 114.554 0.204 0.000 2.693 39 T HA 0.762 5.112 4.350 -0.001 0.000 0.278 39 T C -1.219 173.545 174.700 0.108 0.000 0.994 39 T CA -0.666 61.545 62.100 0.185 0.000 1.033 39 T CB 2.343 71.322 68.868 0.185 0.000 1.342 39 T HN 0.070 nan 8.240 nan 0.000 0.538 40 D N -0.179 120.213 120.400 -0.013 0.000 2.819 40 D HA 0.402 5.041 4.640 -0.001 0.000 0.232 40 D C 1.033 177.096 176.300 -0.396 0.000 1.160 40 D CA -0.416 53.447 54.000 -0.228 0.000 0.858 40 D CB 2.165 42.920 40.800 -0.074 0.000 1.610 40 D HN 0.456 nan 8.370 nan 0.000 0.481 41 S N 0.689 116.040 115.700 -0.582 0.000 2.387 41 S HA -0.230 4.240 4.470 -0.001 0.000 0.230 41 S C 1.848 176.410 174.600 -0.063 0.000 1.035 41 S CA 1.215 59.224 58.200 -0.318 0.000 1.014 41 S CB -0.165 62.961 63.200 -0.123 0.000 0.836 41 S HN 0.528 nan 8.310 nan 0.000 0.466 42 A N 1.420 124.204 122.820 -0.058 0.000 1.873 42 A HA -0.039 4.280 4.320 -0.001 0.000 0.215 42 A C 2.426 180.009 177.584 -0.001 0.000 1.186 42 A CA 2.069 54.094 52.037 -0.019 0.000 0.616 42 A CB -1.500 17.489 19.000 -0.018 0.000 0.823 42 A HN 0.543 nan 8.150 nan 0.000 0.442 43 T N -1.995 112.567 114.554 0.015 0.000 2.857 43 T HA 0.002 4.352 4.350 -0.001 0.000 0.266 43 T C 0.447 175.196 174.700 0.082 0.000 1.048 43 T CA 0.377 62.504 62.100 0.044 0.000 1.139 43 T CB -0.392 68.513 68.868 0.060 0.000 0.874 43 T HN 0.187 nan 8.240 nan 0.000 0.455 44 F N 2.107 122.033 119.950 -0.040 0.000 2.484 44 F HA 0.289 4.816 4.527 -0.001 0.000 0.360 44 F C 1.059 176.804 175.800 -0.093 0.000 1.101 44 F CA -1.122 56.851 58.000 -0.045 0.000 1.251 44 F CB 0.809 39.828 39.000 0.030 0.000 1.132 44 F HN 0.068 nan 8.300 nan 0.000 0.570 45 D N 4.097 123.917 120.400 -0.967 0.000 2.219 45 D HA 0.020 4.659 4.640 -0.001 0.000 0.205 45 D C 0.973 176.846 176.300 -0.712 0.000 0.970 45 D CA 1.523 55.095 54.000 -0.713 0.000 0.851 45 D CB -0.063 40.368 40.800 -0.614 0.000 0.943 45 D HN 0.798 nan 8.370 nan 0.000 0.488 46 A N 0.116 122.242 122.820 -1.157 0.000 2.640 46 A HA -0.192 4.128 4.320 -0.001 0.000 0.300 46 A C 0.660 178.012 177.584 -0.387 0.000 1.499 46 A CA 1.317 52.993 52.037 -0.602 0.000 0.759 46 A CB -2.250 16.596 19.000 -0.256 0.000 1.048 46 A HN 0.320 nan 8.150 nan 0.000 0.450 47 T N -2.366 111.942 114.554 -0.410 0.000 2.910 47 T HA 0.577 4.926 4.350 -0.001 0.000 0.287 47 T C 1.073 175.730 174.700 -0.071 0.000 1.050 47 T CA 0.390 62.383 62.100 -0.178 0.000 1.011 47 T CB 1.578 70.360 68.868 -0.143 0.000 1.195 47 T HN 0.521 nan 8.240 nan 0.000 0.540 48 E N 0.172 120.397 120.200 0.042 0.000 2.072 48 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 48 E C 1.088 177.897 176.600 0.348 0.000 0.985 48 E CA 2.008 58.520 56.400 0.187 0.000 0.801 48 E CB -0.121 29.706 29.700 0.212 0.000 0.750 48 E HN 0.736 nan 8.360 nan 0.000 0.452 49 D N 0.742 121.266 120.400 0.207 0.000 2.106 49 D HA -0.219 4.421 4.640 -0.001 0.000 0.191 49 D C 1.912 178.320 176.300 0.181 0.000 0.997 49 D CA 1.765 55.883 54.000 0.196 0.000 0.834 49 D CB -0.373 40.465 40.800 0.063 0.000 0.956 49 D HN 0.340 nan 8.370 nan 0.000 0.448 50 A N 0.010 122.845 122.820 0.025 0.000 1.986 50 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 50 A C 2.132 179.860 177.584 0.240 0.000 1.171 50 A CA 1.687 53.686 52.037 -0.063 0.000 0.640 50 A CB -1.119 17.492 19.000 -0.650 0.000 0.811 50 A HN 0.529 nan 8.150 nan 0.000 0.451 51 Y N -1.494 118.888 120.300 0.136 0.000 2.286 51 Y HA -0.032 4.518 4.550 -0.001 0.000 0.293 51 Y C 1.746 177.682 175.900 0.059 0.000 1.124 51 Y CA 1.381 59.554 58.100 0.122 0.000 1.178 51 Y CB -0.307 38.144 38.460 -0.016 0.000 1.010 51 Y HN 0.194 nan 8.280 nan 0.000 0.536 52 F N 1.187 121.136 119.950 -0.001 0.000 2.259 52 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 52 F C 2.460 178.216 175.800 -0.073 0.000 1.088 52 F CA 1.583 59.502 58.000 -0.135 0.000 1.358 52 F CB -0.597 38.420 39.000 0.029 0.000 1.040 52 F HN 0.104 nan 8.300 nan 0.000 0.505 53 Q N -0.194 119.704 119.800 0.164 0.000 2.248 53 Q HA -0.193 4.146 4.340 -0.001 0.000 0.208 53 Q C 1.865 177.916 176.000 0.085 0.000 0.984 53 Q CA 1.075 56.944 55.803 0.111 0.000 0.875 53 Q CB -0.048 28.758 28.738 0.114 0.000 0.910 53 Q HN 0.346 nan 8.270 nan 0.000 0.433 54 R N -0.422 120.124 120.500 0.076 0.000 2.290 54 R HA 0.136 4.476 4.340 -0.001 0.000 0.197 54 R C 0.501 176.813 176.300 0.020 0.000 0.913 54 R CA 0.114 56.281 56.100 0.113 0.000 1.040 54 R CB 0.194 30.679 30.300 0.308 0.000 0.992 54 R HN 0.031 nan 8.270 nan 0.000 0.500 55 V N 2.505 122.356 119.914 -0.105 0.000 2.811 55 V HA -0.031 4.089 4.120 -0.001 0.000 0.302 55 V C 0.886 176.990 176.094 0.017 0.000 1.063 55 V CA -0.418 61.820 62.300 -0.104 0.000 1.088 55 V CB 0.822 32.536 31.823 -0.182 0.000 0.982 55 V HN 0.251 nan 8.190 nan 0.000 0.485 56 H N 6.195 125.244 119.070 -0.036 0.000 2.886 56 H HA 0.086 4.642 4.556 -0.001 0.000 0.329 56 H C -1.684 173.654 175.328 0.016 0.000 1.044 56 H CA -1.539 54.503 56.048 -0.010 0.000 1.456 56 H CB 1.667 31.418 29.762 -0.020 0.000 1.464 56 H HN 0.376 nan 8.280 nan 0.000 0.573 57 P HA -0.177 nan 4.420 nan 0.000 0.218 57 P C 0.614 178.017 177.300 0.171 0.000 1.154 57 P CA 1.495 64.625 63.100 0.050 0.000 0.872 57 P CB 0.307 31.977 31.700 -0.050 0.000 0.790 58 D N -1.764 118.849 120.400 0.355 0.000 2.363 58 D HA -0.047 4.593 4.640 -0.001 0.000 0.226 58 D C 0.880 177.254 176.300 0.123 0.000 1.020 58 D CA 0.770 54.889 54.000 0.197 0.000 0.892 58 D CB -0.270 40.618 40.800 0.147 0.000 0.900 58 D HN 0.214 nan 8.370 nan 0.000 0.531 59 D N -1.018 119.473 120.400 0.151 0.000 2.461 59 D HA 0.109 4.749 4.640 -0.001 0.000 0.266 59 D C 1.912 178.302 176.300 0.149 0.000 1.085 59 D CA -0.094 53.973 54.000 0.113 0.000 0.887 59 D CB 0.328 41.180 40.800 0.087 0.000 1.309 59 D HN -0.017 nan 8.370 nan 0.000 0.498 60 R N 1.360 121.966 120.500 0.177 0.000 2.168 60 R HA -0.196 4.143 4.340 -0.001 0.000 0.242 60 R C 2.155 178.577 176.300 0.203 0.000 1.123 60 R CA 2.036 58.291 56.100 0.259 0.000 0.928 60 R CB -0.495 29.927 30.300 0.204 0.000 0.873 60 R HN 0.109 nan 8.270 nan 0.000 0.434 61 A N 0.950 123.833 122.820 0.104 0.000 1.972 61 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 61 A C 2.159 179.793 177.584 0.083 0.000 1.169 61 A CA 1.453 53.524 52.037 0.056 0.000 0.635 61 A CB -0.488 18.533 19.000 0.036 0.000 0.810 61 A HN 0.308 nan 8.150 nan 0.000 0.446 62 R N -0.434 120.128 120.500 0.103 0.000 2.127 62 R HA 0.010 4.349 4.340 -0.001 0.000 0.217 62 R C 1.700 178.082 176.300 0.136 0.000 1.074 62 R CA 1.335 57.496 56.100 0.101 0.000 0.991 62 R CB -0.281 30.068 30.300 0.082 0.000 0.895 62 R HN 0.282 nan 8.270 nan 0.000 0.450 63 V N 1.376 121.401 119.914 0.186 0.000 2.358 63 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 63 V C 2.532 178.797 176.094 0.285 0.000 1.047 63 V CA 1.787 64.230 62.300 0.238 0.000 1.035 63 V CB -0.538 31.465 31.823 0.301 0.000 0.658 63 V HN 0.366 nan 8.190 nan 0.000 0.452 64 R N -0.454 120.220 120.500 0.290 0.000 2.091 64 R HA -0.171 4.169 4.340 -0.001 0.000 0.238 64 R C 2.562 178.948 176.300 0.142 0.000 1.136 64 R CA 1.782 57.996 56.100 0.191 0.000 0.959 64 R CB -0.240 30.056 30.300 -0.007 0.000 0.856 64 R HN 0.486 nan 8.270 nan 0.000 0.437 65 R N 0.094 120.665 120.500 0.119 0.000 2.073 65 R HA -0.082 4.258 4.340 -0.001 0.000 0.229 65 R C 2.141 178.521 176.300 0.134 0.000 1.120 65 R CA 1.214 57.376 56.100 0.103 0.000 0.967 65 R CB -0.136 30.212 30.300 0.080 0.000 0.862 65 R HN 0.349 nan 8.270 nan 0.000 0.436 66 E N 0.881 121.175 120.200 0.157 0.000 2.118 66 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 66 E C 2.097 178.844 176.600 0.245 0.000 0.992 66 E CA 1.016 57.538 56.400 0.203 0.000 0.804 66 E CB -0.121 29.683 29.700 0.172 0.000 0.741 66 E HN 0.307 nan 8.360 nan 0.000 0.458 67 L N 1.055 122.398 121.223 0.199 0.000 2.017 67 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 67 L C 2.023 179.004 176.870 0.185 0.000 1.073 67 L CA 1.227 56.181 54.840 0.190 0.000 0.745 67 L CB -0.296 41.879 42.059 0.194 0.000 0.894 67 L HN 0.032 nan 8.230 nan 0.000 0.432 68 D N -0.515 119.977 120.400 0.153 0.000 2.144 68 D HA -0.174 4.466 4.640 -0.001 0.000 0.200 68 D C 2.210 178.580 176.300 0.116 0.000 0.978 68 D CA 0.865 54.938 54.000 0.121 0.000 0.833 68 D CB -0.148 40.707 40.800 0.092 0.000 0.961 68 D HN 0.103 nan 8.370 nan 0.000 0.470 69 R N -0.742 119.829 120.500 0.119 0.000 2.193 69 R HA -0.110 4.229 4.340 -0.001 0.000 0.229 69 R C 1.281 177.576 176.300 -0.008 0.000 1.110 69 R CA 1.201 57.335 56.100 0.056 0.000 0.988 69 R CB 0.052 30.381 30.300 0.048 0.000 0.871 69 R HN 0.312 nan 8.270 nan 0.000 0.458 70 H N -2.359 116.757 119.070 0.077 0.000 2.545 70 H HA 0.079 4.635 4.556 -0.001 0.000 0.283 70 H C 1.542 176.913 175.328 0.072 0.000 0.997 70 H CA 0.717 56.808 56.048 0.073 0.000 1.269 70 H CB 0.609 30.415 29.762 0.073 0.000 1.451 70 H HN -0.050 nan 8.280 nan 0.000 0.508 71 V N 0.185 120.217 119.914 0.197 0.000 2.951 71 V HA 0.018 4.138 4.120 -0.001 0.000 0.255 71 V C 1.177 177.336 176.094 0.109 0.000 1.088 71 V CA 1.294 63.679 62.300 0.141 0.000 1.109 71 V CB -0.008 31.894 31.823 0.131 0.000 0.724 71 V HN 0.394 nan 8.190 nan 0.000 0.471 72 L N -0.968 120.317 121.223 0.103 0.000 2.902 72 L HA 0.444 4.783 4.340 -0.001 0.000 0.254 72 L C 1.396 178.318 176.870 0.088 0.000 1.115 72 L CA 0.416 55.310 54.840 0.090 0.000 0.947 72 L CB 0.172 42.282 42.059 0.084 0.000 1.369 72 L HN 0.384 nan 8.230 nan 0.000 0.538 73 G N 0.431 109.274 108.800 0.072 0.000 2.491 73 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.238 73 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.238 73 G C -0.502 174.444 174.900 0.077 0.000 1.277 73 G CA -0.130 45.004 45.100 0.057 0.000 0.851 73 G HN 0.208 nan 8.290 nan 0.000 0.573 74 D N 0.371 120.837 120.400 0.109 0.000 2.402 74 D HA 0.002 4.641 4.640 -0.001 0.000 0.268 74 D C 0.505 176.866 176.300 0.102 0.000 1.294 74 D CA 0.363 54.451 54.000 0.146 0.000 0.945 74 D CB 0.183 41.114 40.800 0.217 0.000 1.112 74 D HN 0.272 nan 8.370 nan 0.000 0.517 75 R N 5.094 125.649 120.500 0.093 0.000 2.423 75 R HA 0.322 4.662 4.340 -0.001 0.000 0.293 75 R C -2.116 174.243 176.300 0.100 0.000 1.196 75 R CA -1.667 54.474 56.100 0.069 0.000 1.262 75 R CB 0.869 31.202 30.300 0.055 0.000 1.116 75 R HN 0.386 nan 8.270 nan 0.000 0.566 76 P HA -0.021 nan 4.420 nan 0.000 0.270 76 P C -0.812 176.513 177.300 0.041 0.000 1.221 76 P CA 0.115 63.111 63.100 -0.174 0.000 0.788 76 P CB 0.368 31.884 31.700 -0.307 0.000 0.904 77 F N -2.309 117.481 119.950 -0.266 0.000 2.708 77 F HA 0.476 5.002 4.527 -0.001 0.000 0.309 77 F C -1.635 174.066 175.800 -0.166 0.000 1.120 77 F CA -1.169 56.731 58.000 -0.167 0.000 0.978 77 F CB 0.926 39.861 39.000 -0.108 0.000 1.283 77 F HN 0.006 nan 8.300 nan 0.000 0.439 78 D N 2.216 122.604 120.400 -0.020 0.000 2.175 78 D HA 0.618 5.258 4.640 -0.001 0.000 0.248 78 D C -0.836 175.483 176.300 0.032 0.000 1.047 78 D CA -0.247 53.694 54.000 -0.099 0.000 0.883 78 D CB 2.512 43.271 40.800 -0.069 0.000 1.180 78 D HN 0.499 nan 8.370 nan 0.000 0.438 79 V N 1.938 121.834 119.914 -0.030 0.000 2.588 79 V HA 0.259 4.378 4.120 -0.001 0.000 0.304 79 V C -0.029 176.032 176.094 -0.054 0.000 1.042 79 V CA -0.774 61.567 62.300 0.068 0.000 0.877 79 V CB 2.145 34.089 31.823 0.201 0.000 0.996 79 V HN 0.385 nan 8.190 nan 0.000 0.425 80 E N 3.772 123.957 120.200 -0.024 0.000 2.113 80 E HA 0.563 4.913 4.350 -0.001 0.000 0.273 80 E C -1.771 174.822 176.600 -0.011 0.000 0.924 80 E CA -0.393 55.937 56.400 -0.116 0.000 0.764 80 E CB 1.665 31.328 29.700 -0.062 0.000 1.104 80 E HN 0.679 nan 8.360 nan 0.000 0.406 81 Y N 0.274 120.574 120.300 -0.000 0.000 2.615 81 Y HA 0.565 5.114 4.550 -0.001 0.000 0.341 81 Y C -0.712 175.189 175.900 0.001 0.000 1.089 81 Y CA -1.510 56.592 58.100 0.003 0.000 1.049 81 Y CB 0.749 39.213 38.460 0.006 0.000 1.296 81 Y HN 0.194 nan 8.280 nan 0.000 0.470 82 R N 1.312 121.972 120.500 0.266 0.000 2.404 82 R HA 0.623 4.963 4.340 -0.001 0.000 0.291 82 R C -1.344 175.081 176.300 0.209 0.000 1.025 82 R CA -0.776 55.426 56.100 0.169 0.000 0.991 82 R CB 1.247 31.602 30.300 0.092 0.000 1.053 82 R HN 0.591 nan 8.270 nan 0.000 0.479 83 I N 1.614 122.273 120.570 0.150 0.000 2.693 83 I HA 0.310 4.480 4.170 -0.001 0.000 0.303 83 I C -0.846 175.311 176.117 0.065 0.000 1.025 83 I CA -1.006 60.367 61.300 0.121 0.000 1.086 83 I CB 2.108 40.190 38.000 0.137 0.000 1.268 83 I HN 0.250 nan 8.210 nan 0.000 0.440 84 V N 6.775 126.717 119.914 0.047 0.000 2.444 84 V HA 0.610 4.729 4.120 -0.001 0.000 0.294 84 V C -0.322 175.788 176.094 0.027 0.000 1.022 84 V CA -0.596 61.723 62.300 0.031 0.000 0.850 84 V CB 1.146 32.983 31.823 0.022 0.000 0.992 84 V HN 0.799 nan 8.190 nan 0.000 0.426 85 R N 5.417 125.931 120.500 0.024 0.000 2.549 85 R HA 0.577 4.916 4.340 -0.001 0.000 0.267 85 R C -2.134 174.175 176.300 0.015 0.000 1.045 85 R CA -1.683 54.429 56.100 0.021 0.000 1.115 85 R CB -0.104 30.209 30.300 0.020 0.000 1.121 85 R HN 0.370 nan 8.270 nan 0.000 0.543 86 P HA -0.261 nan 4.420 nan 0.000 0.215 86 P C 0.409 177.715 177.300 0.010 0.000 1.163 86 P CA 2.126 65.232 63.100 0.011 0.000 0.894 86 P CB -0.230 31.476 31.700 0.010 0.000 0.791 87 D N -2.095 118.311 120.400 0.010 0.000 2.280 87 D HA -0.116 4.524 4.640 -0.001 0.000 0.206 87 D C 1.418 177.723 176.300 0.009 0.000 0.988 87 D CA 1.509 55.514 54.000 0.008 0.000 0.886 87 D CB -1.018 39.787 40.800 0.009 0.000 0.914 87 D HN 0.354 nan 8.370 nan 0.000 0.473 88 G N -1.059 107.747 108.800 0.010 0.000 2.179 88 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.220 88 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.220 88 G C 0.003 174.909 174.900 0.011 0.000 0.990 88 G CA -0.050 45.056 45.100 0.010 0.000 0.646 88 G HN 0.440 nan 8.290 nan 0.000 0.517 89 Q N 0.303 120.110 119.800 0.012 0.000 2.327 89 Q HA 0.509 4.849 4.340 -0.001 0.000 0.254 89 Q C 0.266 176.276 176.000 0.017 0.000 0.952 89 Q CA -0.273 55.538 55.803 0.013 0.000 0.884 89 Q CB 2.021 30.765 28.738 0.011 0.000 1.224 89 Q HN 0.207 nan 8.270 nan 0.000 0.422 90 V N 3.718 123.642 119.914 0.017 0.000 2.509 90 V HA 0.381 4.501 4.120 -0.001 0.000 0.284 90 V C 0.130 176.237 176.094 0.022 0.000 1.047 90 V CA -0.465 61.849 62.300 0.023 0.000 0.952 90 V CB 1.200 33.036 31.823 0.021 0.000 0.988 90 V HN 0.640 nan 8.190 nan 0.000 0.469 91 R N 2.589 123.107 120.500 0.031 0.000 2.575 91 R HA 0.417 4.757 4.340 -0.001 0.000 0.293 91 R C -0.694 175.619 176.300 0.021 0.000 0.983 91 R CA -0.618 55.496 56.100 0.022 0.000 0.887 91 R CB 2.163 32.477 30.300 0.024 0.000 1.184 91 R HN 0.754 nan 8.270 nan 0.000 0.445 92 E N 2.723 122.922 120.200 -0.003 0.000 2.180 92 E HA 0.183 4.533 4.350 -0.001 0.000 0.283 92 E C -0.350 176.203 176.600 -0.078 0.000 1.061 92 E CA -0.390 55.994 56.400 -0.028 0.000 0.861 92 E CB 0.825 30.508 29.700 -0.029 0.000 1.056 92 E HN 0.034 nan 8.360 nan 0.000 0.407 93 L N 3.248 124.374 121.223 -0.161 0.000 2.334 93 L HA 0.415 4.755 4.340 -0.001 0.000 0.272 93 L C -0.824 175.829 176.870 -0.362 0.000 1.020 93 L CA -0.803 53.869 54.840 -0.280 0.000 0.812 93 L CB 1.351 43.163 42.059 -0.411 0.000 1.264 93 L HN 0.425 nan 8.230 nan 0.000 0.439 94 L N 2.659 123.715 121.223 -0.278 0.000 2.343 94 L HA 0.510 4.849 4.340 -0.001 0.000 0.278 94 L C -0.549 176.176 176.870 -0.242 0.000 0.996 94 L CA -0.114 54.579 54.840 -0.245 0.000 0.831 94 L CB 1.311 43.282 42.059 -0.145 0.000 1.232 94 L HN 0.712 nan 8.230 nan 0.000 0.413 95 E N 4.482 124.518 120.200 -0.274 0.000 2.171 95 E HA 0.463 4.813 4.350 -0.001 0.000 0.271 95 E C -1.057 175.411 176.600 -0.220 0.000 0.916 95 E CA -0.871 55.405 56.400 -0.208 0.000 0.774 95 E CB 1.319 30.929 29.700 -0.151 0.000 1.128 95 E HN 0.614 nan 8.360 nan 0.000 0.403 96 R N 3.545 123.906 120.500 -0.231 0.000 2.338 96 R HA 0.325 4.664 4.340 -0.001 0.000 0.317 96 R C -0.868 175.111 176.300 -0.535 0.000 0.968 96 R CA -0.433 55.450 56.100 -0.363 0.000 0.849 96 R CB 0.815 30.943 30.300 -0.288 0.000 1.128 96 R HN 0.507 nan 8.270 nan 0.000 0.448 97 N N 2.668 120.856 118.700 -0.853 0.000 2.392 97 N HA 0.235 4.975 4.740 -0.001 0.000 0.283 97 N C -1.303 173.580 175.510 -1.045 0.000 1.003 97 N CA -0.542 51.905 53.050 -1.005 0.000 0.892 97 N CB 1.400 38.890 38.487 -1.662 0.000 1.193 97 N HN 0.517 nan 8.380 nan 0.000 0.487 98 H N 2.356 120.989 119.070 -0.729 0.000 2.505 98 H HA 0.357 4.913 4.556 -0.000 0.000 0.338 98 H C 0.027 175.153 175.328 -0.337 0.000 1.057 98 H CA -0.483 55.131 56.048 -0.723 0.000 1.202 98 H CB 1.973 30.702 29.762 -1.721 0.000 1.466 98 H HN 0.355 nan 8.280 nan 0.000 0.499 99 I N 2.268 122.875 120.570 0.061 0.000 2.440 99 I HA 0.175 4.345 4.170 -0.001 0.000 0.294 99 I C 0.508 176.770 176.117 0.243 0.000 0.995 99 I CA -0.277 61.126 61.300 0.171 0.000 1.306 99 I CB 1.313 39.419 38.000 0.176 0.000 1.407 99 I HN 0.526 nan 8.210 nan 0.000 0.501 100 Q N 6.659 126.632 119.800 0.288 0.000 2.292 100 Q HA 0.504 4.844 4.340 -0.001 0.000 0.270 100 Q C -1.446 174.686 176.000 0.219 0.000 1.024 100 Q CA -0.747 55.234 55.803 0.296 0.000 0.768 100 Q CB 2.022 30.995 28.738 0.392 0.000 1.250 100 Q HN 0.689 nan 8.270 nan 0.000 0.447 101 R N 2.359 122.959 120.500 0.166 0.000 2.778 101 R HA 0.395 4.734 4.340 -0.001 0.000 0.277 101 R C -0.602 175.761 176.300 0.106 0.000 0.977 101 R CA -0.874 55.300 56.100 0.123 0.000 0.950 101 R CB 1.822 32.182 30.300 0.101 0.000 1.165 101 R HN 0.595 nan 8.270 nan 0.000 0.474 102 Q N 0.376 120.227 119.800 0.085 0.000 2.417 102 Q HA 0.171 4.510 4.340 -0.001 0.000 0.241 102 Q C 1.083 177.120 176.000 0.062 0.000 1.008 102 Q CA 0.049 55.893 55.803 0.068 0.000 0.901 102 Q CB 1.080 29.850 28.738 0.054 0.000 1.259 102 Q HN 0.809 nan 8.270 nan 0.000 0.489 103 A N 1.508 124.360 122.820 0.055 0.000 1.915 103 A HA -0.299 4.021 4.320 -0.001 0.000 0.220 103 A C 2.124 179.740 177.584 0.053 0.000 1.198 103 A CA 2.503 54.571 52.037 0.052 0.000 0.647 103 A CB -1.210 17.817 19.000 0.044 0.000 0.825 103 A HN 0.894 nan 8.150 nan 0.000 0.456 104 S N -1.727 114.001 115.700 0.047 0.000 2.462 104 S HA 0.159 4.628 4.470 -0.001 0.000 0.243 104 S C 1.725 176.355 174.600 0.049 0.000 1.003 104 S CA 1.607 59.834 58.200 0.045 0.000 0.970 104 S CB -0.763 62.460 63.200 0.038 0.000 0.762 104 S HN 2.188 nan 8.310 nan 0.000 0.510 105 G N -0.091 108.742 108.800 0.055 0.000 2.213 105 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.236 105 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.236 105 G C -0.030 174.902 174.900 0.053 0.000 0.991 105 G CA 0.156 45.290 45.100 0.057 0.000 0.629 105 G HN 0.806 nan 8.290 nan 0.000 0.517 106 Q N 0.934 120.761 119.800 0.045 0.000 2.283 106 Q HA 0.426 4.766 4.340 -0.001 0.000 0.301 106 Q C 0.619 176.647 176.000 0.046 0.000 1.063 106 Q CA 0.425 56.251 55.803 0.038 0.000 0.952 106 Q CB 1.018 29.774 28.738 0.030 0.000 1.166 106 Q HN 0.756 nan 8.270 nan 0.000 0.381 107 V N 4.615 124.555 119.914 0.043 0.000 2.555 107 V HA 0.044 4.164 4.120 -0.001 0.000 0.286 107 V C 0.086 176.195 176.094 0.026 0.000 1.044 107 V CA 0.264 62.598 62.300 0.056 0.000 1.026 107 V CB 1.426 33.287 31.823 0.063 0.000 0.981 107 V HN 1.029 nan 8.190 nan 0.000 0.480 108 D N 3.064 123.495 120.400 0.051 0.000 2.490 108 D HA 0.198 4.838 4.640 -0.001 0.000 0.244 108 D C -0.106 175.986 176.300 -0.346 0.000 0.979 108 D CA 0.925 54.895 54.000 -0.049 0.000 0.924 108 D CB 0.303 41.218 40.800 0.191 0.000 1.075 108 D HN 0.801 nan 8.370 nan 0.000 0.488 109 H N -1.600 117.548 119.070 0.129 0.000 3.064 109 H HA 0.462 5.017 4.556 -0.001 0.000 0.352 109 H C -0.943 174.513 175.328 0.214 0.000 1.260 109 H CA -0.622 55.523 56.048 0.161 0.000 1.160 109 H CB 1.631 31.498 29.762 0.176 0.000 1.879 109 H HN -0.223 nan 8.280 nan 0.000 0.544 110 L N 2.554 123.967 121.223 0.317 0.000 2.346 110 L HA 0.532 4.872 4.340 -0.001 0.000 0.274 110 L C -0.902 176.174 176.870 0.344 0.000 1.007 110 L CA -0.777 54.213 54.840 0.250 0.000 0.818 110 L CB 1.437 43.578 42.059 0.137 0.000 1.284 110 L HN 0.640 nan 8.230 nan 0.000 0.424 111 W N 1.711 123.079 121.300 0.114 0.000 3.074 111 W HA 0.822 5.482 4.660 -0.000 0.000 0.332 111 W C -0.642 175.954 176.519 0.129 0.000 1.253 111 W CA -0.757 56.644 57.345 0.093 0.000 1.180 111 W CB 1.261 30.754 29.460 0.055 0.000 1.445 111 W HN 0.697 nan 8.180 nan 0.000 0.573 112 G N 0.692 109.663 108.800 0.285 0.000 2.336 112 G HA2 0.479 4.438 3.960 -0.001 0.000 0.286 112 G HA3 0.479 4.438 3.960 -0.001 0.000 0.286 112 G C -1.219 173.766 174.900 0.142 0.000 1.269 112 G CA 0.013 45.168 45.100 0.092 0.000 0.873 112 G HN 0.944 nan 8.290 nan 0.000 0.494 113 T N -2.836 111.740 114.554 0.038 0.000 2.926 113 T HA 0.827 5.177 4.350 -0.001 0.000 0.289 113 T C -1.056 173.634 174.700 -0.017 0.000 1.054 113 T CA -0.648 61.474 62.100 0.036 0.000 1.015 113 T CB 1.933 70.823 68.868 0.036 0.000 1.167 113 T HN 1.807 nan 8.240 nan 0.000 0.526 114 V N 0.857 120.765 119.914 -0.010 0.000 2.888 114 V HA 0.711 4.830 4.120 -0.001 0.000 0.309 114 V C -1.775 174.294 176.094 -0.042 0.000 1.114 114 V CA -1.122 61.154 62.300 -0.040 0.000 0.940 114 V CB 1.573 33.398 31.823 0.003 0.000 1.021 114 V HN 0.966 nan 8.190 nan 0.000 0.426 115 I N 4.322 124.846 120.570 -0.076 0.000 2.582 115 I HA 0.518 4.687 4.170 -0.001 0.000 0.292 115 I C -0.620 175.455 176.117 -0.069 0.000 1.066 115 I CA -0.612 60.653 61.300 -0.059 0.000 1.053 115 I CB 2.046 40.012 38.000 -0.056 0.000 1.241 115 I HN 0.577 nan 8.210 nan 0.000 0.421 119 E N 0.000 120.193 120.200 -0.012 0.000 2.725 119 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 119 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 119 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440