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 3phf_1_B DATA FIRST_RESID 24 DATA SEQUENCE WAYPccHVTQ LRAQHLLALE NISDIYLVSN QTcDGFSLAS LNSPKNGSNQ DATA SEQUENCE LVISRcANGL NVVSFFISIL KRSSSALTGH LRELLTTLET LYGSFSVEDL DATA SEQUENCE FGANLNRY 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 24 W HA 0.000 nan 4.660 nan 0.000 0.303 24 W C 0.000 176.403 176.519 -0.194 0.000 1.175 24 W CA 0.000 57.270 57.345 -0.126 0.000 1.226 24 W CB 0.000 29.416 29.460 -0.074 0.000 1.126 25 A N -0.989 121.710 122.820 -0.201 0.000 5.972 25 A HA 0.615 4.935 4.320 -0.000 0.000 0.138 25 A C -1.994 175.075 177.584 -0.858 0.000 0.987 25 A CA -0.331 51.395 52.037 -0.519 0.000 1.278 25 A CB 0.410 19.360 19.000 -0.082 0.000 2.349 25 A HN 0.141 nan 8.150 nan 0.000 1.122 26 Y N -0.164 120.148 120.300 0.020 0.000 2.669 26 Y HA 0.651 5.201 4.550 -0.000 0.000 0.335 26 Y C -2.172 173.730 175.900 0.002 0.000 1.116 26 Y CA -1.975 56.105 58.100 -0.033 0.000 1.081 26 Y CB 0.406 38.784 38.460 -0.136 0.000 1.297 26 Y HN 0.553 nan 8.280 nan 0.000 0.484 27 P HA 0.052 nan 4.420 nan 0.000 0.265 27 P C -0.364 176.979 177.300 0.071 0.000 1.187 27 P CA 0.113 63.279 63.100 0.111 0.000 0.766 27 P CB 0.622 32.380 31.700 0.097 0.000 0.820 28 c N 2.085 120.679 118.600 -0.009 0.000 2.097 28 c HA 0.703 5.273 4.570 -0.000 0.000 0.316 28 c C 1.373 175.384 174.090 -0.132 0.000 2.863 28 c CA 0.019 56.225 56.329 -0.206 0.000 1.809 28 c CB 0.026 42.086 42.510 -0.749 0.000 2.092 28 c HN 1.005 nan 8.230 nan 0.000 0.382 29 c N -1.746 116.723 118.600 -0.218 0.000 3.253 29 c HA 0.613 5.183 4.570 -0.000 0.000 0.361 29 c C -1.315 172.859 174.090 0.141 0.000 1.498 29 c CA -0.546 55.803 56.329 0.034 0.000 1.163 29 c CB 0.361 42.885 42.510 0.024 0.000 1.687 29 c HN 0.974 nan 8.230 nan 0.000 0.430 30 H N 0.823 119.926 119.070 0.056 0.000 2.725 30 H HA 0.654 5.210 4.556 -0.000 0.000 0.283 30 H C -0.483 174.842 175.328 -0.006 0.000 1.110 30 H CA -0.386 55.687 56.048 0.041 0.000 1.289 30 H CB 0.516 30.317 29.762 0.066 0.000 1.400 30 H HN 0.787 nan 8.280 nan 0.000 0.493 31 V N 5.045 124.831 119.914 -0.213 0.000 2.479 31 V HA 0.249 4.369 4.120 -0.000 0.000 0.281 31 V C 0.548 176.411 176.094 -0.385 0.000 1.031 31 V CA 0.014 62.164 62.300 -0.249 0.000 1.038 31 V CB 0.380 32.110 31.823 -0.154 0.000 0.981 31 V HN 0.814 nan 8.190 nan 0.000 0.478 32 T N 4.049 118.416 114.554 -0.311 0.000 2.908 32 T HA 0.491 4.841 4.350 -0.000 0.000 0.290 32 T C -0.419 174.193 174.700 -0.146 0.000 1.034 32 T CA -0.510 61.436 62.100 -0.257 0.000 1.010 32 T CB 1.989 70.713 68.868 -0.239 0.000 1.068 32 T HN 0.714 nan 8.240 nan 0.000 0.481 33 Q N 1.779 121.513 119.800 -0.110 0.000 2.260 33 Q HA 0.487 4.827 4.340 -0.000 0.000 0.242 33 Q C -0.659 175.294 176.000 -0.077 0.000 0.932 33 Q CA -0.679 55.074 55.803 -0.082 0.000 0.891 33 Q CB 0.509 29.208 28.738 -0.064 0.000 1.222 33 Q HN 0.651 nan 8.270 nan 0.000 0.453 34 L N 1.463 122.640 121.223 -0.077 0.000 2.475 34 L HA 0.593 4.933 4.340 -0.000 0.000 0.253 34 L C -0.051 176.771 176.870 -0.081 0.000 1.137 34 L CA -0.893 53.895 54.840 -0.088 0.000 1.058 34 L CB 0.484 42.477 42.059 -0.110 0.000 1.382 34 L HN 0.458 nan 8.230 nan 0.000 0.416 35 R N 3.630 124.092 120.500 -0.064 0.000 2.502 35 R HA 0.303 4.643 4.340 -0.000 0.000 0.292 35 R C 0.975 177.243 176.300 -0.053 0.000 0.998 35 R CA 0.967 57.036 56.100 -0.051 0.000 1.056 35 R CB 0.447 30.724 30.300 -0.038 0.000 0.939 35 R HN 0.894 nan 8.270 nan 0.000 0.411 36 A N 3.039 125.833 122.820 -0.043 0.000 2.560 36 A HA -0.255 4.065 4.320 -0.000 0.000 0.299 36 A C 0.319 177.872 177.584 -0.051 0.000 1.484 36 A CA 1.701 53.717 52.037 -0.035 0.000 0.749 36 A CB -1.598 17.387 19.000 -0.025 0.000 1.072 36 A HN 0.959 nan 8.150 nan 0.000 0.426 37 Q N -0.836 118.918 119.800 -0.077 0.000 2.423 37 Q HA 0.536 4.875 4.340 -0.000 0.000 0.201 37 Q C -0.340 175.618 176.000 -0.069 0.000 0.842 37 Q CA 0.424 56.141 55.803 -0.143 0.000 0.507 37 Q CB 0.909 29.463 28.738 -0.306 0.000 3.343 37 Q HN 1.497 nan 8.270 nan 0.000 0.254 38 H N -1.271 117.786 119.070 -0.021 0.000 3.081 38 H HA 0.533 5.089 4.556 -0.000 0.000 0.322 38 H C -1.862 173.449 175.328 -0.028 0.000 1.266 38 H CA -0.802 55.231 56.048 -0.024 0.000 1.279 38 H CB 0.094 29.843 29.762 -0.021 0.000 1.954 38 H HN 0.322 nan 8.280 nan 0.000 0.530 39 L N 1.094 122.413 121.223 0.160 0.000 2.299 39 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 39 L C 0.013 176.943 176.870 0.101 0.000 1.012 39 L CA -1.258 53.638 54.840 0.093 0.000 0.816 39 L CB 1.196 43.259 42.059 0.007 0.000 1.355 39 L HN 0.790 nan 8.230 nan 0.000 0.457 40 L N -0.368 120.878 121.223 0.038 0.000 2.350 40 L HA 0.895 5.235 4.340 -0.000 0.000 0.275 40 L C -0.171 176.682 176.870 -0.028 0.000 1.099 40 L CA -0.418 54.428 54.840 0.009 0.000 0.808 40 L CB 0.998 43.055 42.059 -0.002 0.000 1.149 40 L HN 0.600 nan 8.230 nan 0.000 0.442 41 A N 2.980 125.778 122.820 -0.036 0.000 0.000 41 A HA 0.506 4.826 4.320 -0.000 0.000 0.000 41 A C 0.691 178.237 177.584 -0.063 0.000 0.000 41 A CA -0.802 51.201 52.037 -0.056 0.000 0.000 41 A CB 0.906 19.879 19.000 -0.045 0.000 0.000 41 A HN 0.820 nan 8.150 nan 0.000 0.000 42 L N -0.381 120.797 121.223 -0.074 0.000 2.291 42 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 42 L C 2.057 178.910 176.870 -0.028 0.000 1.120 42 L CA 2.042 56.846 54.840 -0.061 0.000 0.799 42 L CB -1.222 40.800 42.059 -0.060 0.000 0.925 42 L HN 1.046 nan 8.230 nan 0.000 0.446 43 E N 0.156 120.338 120.200 -0.029 0.000 2.130 43 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 43 E C 1.475 178.064 176.600 -0.018 0.000 0.998 43 E CA 2.026 58.414 56.400 -0.020 0.000 0.806 43 E CB 0.149 29.835 29.700 -0.024 0.000 0.738 43 E HN 0.507 nan 8.360 nan 0.000 0.459 44 N N -0.620 118.068 118.700 -0.021 0.000 2.294 44 N HA 0.171 4.911 4.740 -0.000 0.000 0.186 44 N C -0.092 175.410 175.510 -0.014 0.000 1.107 44 N CA 0.230 53.270 53.050 -0.017 0.000 0.884 44 N CB 0.328 38.803 38.487 -0.019 0.000 1.030 44 N HN 0.242 nan 8.380 nan 0.000 0.482 45 I N -1.039 119.521 120.570 -0.016 0.000 2.581 45 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 45 I C 0.620 176.733 176.117 -0.006 0.000 1.047 45 I CA -0.330 60.961 61.300 -0.014 0.000 1.374 45 I CB 1.547 39.536 38.000 -0.018 0.000 1.423 45 I HN -0.068 nan 8.210 nan 0.000 0.549 46 S N 0.765 116.454 115.700 -0.018 0.000 2.700 46 S HA 0.284 4.754 4.470 -0.000 0.000 0.272 46 S C -0.202 174.359 174.600 -0.065 0.000 1.052 46 S CA -0.507 57.680 58.200 -0.021 0.000 1.317 46 S CB 0.110 63.298 63.200 -0.020 0.000 1.212 46 S HN 0.754 nan 8.310 nan 0.000 0.675 47 D N 1.182 121.515 120.400 -0.111 0.000 2.780 47 D HA 0.581 5.221 4.640 -0.000 0.000 0.242 47 D C -1.261 174.847 176.300 -0.321 0.000 1.135 47 D CA -0.229 53.614 54.000 -0.262 0.000 0.859 47 D CB 2.222 42.846 40.800 -0.294 0.000 1.530 47 D HN 0.254 nan 8.370 nan 0.000 0.493 48 I N 2.577 122.875 120.570 -0.452 0.000 2.529 48 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 48 I C -1.253 174.614 176.117 -0.417 0.000 1.088 48 I CA -0.731 60.373 61.300 -0.326 0.000 1.062 48 I CB 1.352 39.286 38.000 -0.110 0.000 1.218 48 I HN 0.171 nan 8.210 nan 0.000 0.442 49 Y N 6.261 126.505 120.300 -0.094 0.000 2.326 49 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 49 Y C 0.053 175.988 175.900 0.058 0.000 1.023 49 Y CA -0.493 57.555 58.100 -0.087 0.000 1.143 49 Y CB 1.075 39.289 38.460 -0.411 0.000 1.183 49 Y HN 0.303 nan 8.280 nan 0.000 0.485 50 L N 3.959 125.347 121.223 0.276 0.000 2.322 50 L HA 0.777 5.117 4.340 -0.000 0.000 0.269 50 L C -0.167 176.882 176.870 0.298 0.000 1.012 50 L CA -1.426 53.557 54.840 0.238 0.000 0.815 50 L CB 1.723 43.885 42.059 0.172 0.000 1.295 50 L HN 0.442 nan 8.230 nan 0.000 0.438 51 V N -1.769 118.318 119.914 0.288 0.000 3.193 51 V HA 0.756 4.876 4.120 -0.000 0.000 0.320 51 V C 0.121 176.440 176.094 0.374 0.000 1.112 51 V CA -0.643 61.841 62.300 0.305 0.000 1.026 51 V CB 1.572 33.564 31.823 0.282 0.000 1.128 51 V HN 0.871 nan 8.190 nan 0.000 0.452 52 S N 0.456 116.335 115.700 0.299 0.000 2.690 52 S HA 0.321 4.791 4.470 -0.000 0.000 0.291 52 S C 0.590 175.187 174.600 -0.005 0.000 1.138 52 S CA -0.182 58.122 58.200 0.174 0.000 1.013 52 S CB 1.091 64.443 63.200 0.252 0.000 1.053 52 S HN 1.117 nan 8.310 nan 0.000 0.539 53 N N 0.390 118.853 118.700 -0.395 0.000 2.523 53 N HA -0.102 4.638 4.740 -0.000 0.000 0.208 53 N C 0.540 175.925 175.510 -0.208 0.000 1.313 53 N CA 0.448 53.137 53.050 -0.602 0.000 0.853 53 N CB -0.576 37.503 38.487 -0.680 0.000 1.090 53 N HN 0.939 nan 8.380 nan 0.000 0.463 54 Q N -3.550 116.203 119.800 -0.078 0.000 1.580 54 Q HA -0.034 4.306 4.340 -0.000 0.000 0.161 54 Q C 1.015 176.981 176.000 -0.057 0.000 0.694 54 Q CA 0.181 55.929 55.803 -0.091 0.000 0.719 54 Q CB -0.634 28.005 28.738 -0.166 0.000 1.184 54 Q HN 0.042 nan 8.270 nan 0.000 0.367 55 T N 0.511 115.088 114.554 0.038 0.000 2.502 55 T HA -0.169 4.181 4.350 -0.000 0.000 0.258 55 T C 1.698 176.439 174.700 0.068 0.000 1.146 55 T CA 2.245 64.391 62.100 0.075 0.000 1.208 55 T CB -0.550 68.418 68.868 0.167 0.000 0.864 55 T HN 0.527 nan 8.240 nan 0.000 0.402 56 c N 0.759 119.423 118.600 0.106 0.000 7.308 56 c HA 0.289 4.859 4.570 -0.000 0.000 0.282 56 c C 1.301 175.450 174.090 0.099 0.000 1.251 56 c CA 0.754 57.173 56.329 0.149 0.000 1.960 56 c CB -0.779 41.771 42.510 0.068 0.000 1.904 56 c HN 0.856 nan 8.230 nan 0.000 0.355 57 D N -1.711 118.667 120.400 -0.036 0.000 3.118 57 D HA 0.336 4.976 4.640 -0.000 0.000 0.259 57 D C 0.563 176.551 176.300 -0.521 0.000 1.292 57 D CA 0.832 54.670 54.000 -0.270 0.000 0.784 57 D CB -0.280 40.326 40.800 -0.324 0.000 1.413 57 D HN 0.724 nan 8.370 nan 0.000 0.583 58 G N 0.745 109.451 108.800 -0.158 0.000 2.302 58 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 58 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 58 G C 0.247 175.301 174.900 0.258 0.000 0.995 58 G CA 0.362 45.471 45.100 0.016 0.000 0.622 58 G HN 0.364 nan 8.290 nan 0.000 0.538 59 F N 2.202 122.260 119.950 0.181 0.000 2.502 59 F HA 0.550 5.077 4.527 -0.000 0.000 0.371 59 F C 1.184 176.923 175.800 -0.101 0.000 1.083 59 F CA -0.727 57.295 58.000 0.036 0.000 1.174 59 F CB 1.184 40.197 39.000 0.022 0.000 1.096 59 F HN 0.048 nan 8.300 nan 0.000 0.545 60 S N 6.047 121.542 115.700 -0.340 0.000 2.700 60 S HA 0.449 4.919 4.470 -0.000 0.000 0.321 60 S C -0.315 174.109 174.600 -0.294 0.000 1.161 60 S CA -0.486 57.152 58.200 -0.936 0.000 1.078 60 S CB -0.845 61.452 63.200 -1.506 0.000 1.302 60 S HN 0.501 nan 8.310 nan 0.000 0.540 61 L N 3.677 124.847 121.223 -0.088 0.000 2.334 61 L HA 0.896 5.236 4.340 -0.000 0.000 0.270 61 L C 0.145 177.035 176.870 0.035 0.000 1.018 61 L CA -0.823 54.004 54.840 -0.022 0.000 0.811 61 L CB 1.829 43.883 42.059 -0.009 0.000 1.271 61 L HN 0.631 nan 8.230 nan 0.000 0.443 62 A N 0.806 123.648 122.820 0.037 0.000 2.498 62 A HA 0.816 5.136 4.320 -0.000 0.000 0.298 62 A C -1.122 176.503 177.584 0.069 0.000 1.075 62 A CA -0.481 51.602 52.037 0.075 0.000 0.714 62 A CB 1.901 20.943 19.000 0.071 0.000 1.299 62 A HN 0.532 nan 8.150 nan 0.000 0.407 63 S N 0.966 116.726 115.700 0.100 0.000 2.498 63 S HA 0.538 5.008 4.470 -0.000 0.000 0.317 63 S C -0.737 173.903 174.600 0.067 0.000 1.090 63 S CA -0.378 57.881 58.200 0.099 0.000 1.089 63 S CB 0.746 64.042 63.200 0.160 0.000 0.997 63 S HN 0.518 nan 8.310 nan 0.000 0.470 64 L N 3.889 125.134 121.223 0.035 0.000 2.270 64 L HA 0.404 4.744 4.340 -0.000 0.000 0.286 64 L C -0.466 176.411 176.870 0.012 0.000 1.059 64 L CA -0.582 54.262 54.840 0.007 0.000 0.839 64 L CB 0.165 42.222 42.059 -0.004 0.000 1.221 64 L HN 0.483 nan 8.230 nan 0.000 0.431 65 N N 1.837 120.534 118.700 -0.004 0.000 2.419 65 N HA 0.456 5.196 4.740 -0.000 0.000 0.277 65 N C -0.778 174.727 175.510 -0.009 0.000 1.006 65 N CA -0.301 52.759 53.050 0.017 0.000 0.923 65 N CB 1.836 40.364 38.487 0.068 0.000 1.140 65 N HN 0.492 nan 8.380 nan 0.000 0.488 66 S N 1.053 116.755 115.700 0.004 0.000 2.677 66 S HA 0.541 5.011 4.470 -0.000 0.000 0.283 66 S C -3.089 171.514 174.600 0.004 0.000 1.159 66 S CA -1.379 56.819 58.200 -0.003 0.000 1.001 66 S CB 2.357 65.554 63.200 -0.005 0.000 1.032 66 S HN 0.255 nan 8.310 nan 0.000 0.487 67 P HA 0.215 nan 4.420 nan 0.000 0.271 67 P C -0.709 176.592 177.300 0.002 0.000 1.216 67 P CA -0.285 62.818 63.100 0.004 0.000 0.771 67 P CB 0.798 32.500 31.700 0.003 0.000 0.864 68 K N 3.090 123.492 120.400 0.003 0.000 2.132 68 K HA 0.178 4.498 4.320 -0.000 0.000 0.241 68 K C 0.832 177.432 176.600 -0.000 0.000 1.000 68 K CA -0.392 55.895 56.287 0.001 0.000 0.911 68 K CB 0.729 33.232 32.500 0.004 0.000 1.093 68 K HN 0.565 nan 8.250 nan 0.000 0.460 69 N N -1.043 117.656 118.700 -0.003 0.000 1.742 69 N HA -0.322 4.418 4.740 -0.000 0.000 0.162 69 N C 0.842 176.350 175.510 -0.004 0.000 0.678 69 N CA 1.270 54.318 53.050 -0.003 0.000 1.210 69 N CB -1.423 37.064 38.487 -0.001 0.000 1.358 69 N HN 0.710 nan 8.380 nan 0.000 0.440 70 G N -0.456 108.343 108.800 -0.002 0.000 2.571 70 G HA2 0.399 4.358 3.960 -0.000 0.000 0.225 70 G HA3 0.399 4.358 3.960 -0.000 0.000 0.225 70 G C 0.462 175.361 174.900 -0.002 0.000 1.731 70 G CA 0.978 46.077 45.100 -0.003 0.000 0.858 70 G HN 0.689 nan 8.290 nan 0.000 0.611 71 S N -0.055 115.645 115.700 -0.000 0.000 2.561 71 S HA 0.310 4.780 4.470 -0.000 0.000 0.282 71 S C 0.175 174.777 174.600 0.003 0.000 1.123 71 S CA -0.664 57.537 58.200 0.001 0.000 1.011 71 S CB 0.321 63.522 63.200 0.001 0.000 1.244 71 S HN 0.138 nan 8.310 nan 0.000 0.503 72 N N 2.061 120.764 118.700 0.005 0.000 3.027 72 N HA 0.050 4.790 4.740 -0.000 0.000 0.309 72 N C 0.645 176.161 175.510 0.009 0.000 1.222 72 N CA 0.154 53.209 53.050 0.009 0.000 1.187 72 N CB 0.114 38.608 38.487 0.012 0.000 1.458 72 N HN 0.657 nan 8.380 nan 0.000 0.535 73 Q N 0.569 120.374 119.800 0.008 0.000 2.225 73 Q HA 0.095 4.435 4.340 -0.000 0.000 0.193 73 Q C -0.286 175.720 176.000 0.009 0.000 0.990 73 Q CA 0.377 56.185 55.803 0.008 0.000 0.841 73 Q CB 0.311 29.052 28.738 0.006 0.000 0.941 73 Q HN 0.299 nan 8.270 nan 0.000 0.516 74 L N 2.278 123.507 121.223 0.009 0.000 2.318 74 L HA 0.407 4.747 4.340 -0.000 0.000 0.277 74 L C -1.462 175.415 176.870 0.012 0.000 1.008 74 L CA -0.528 54.318 54.840 0.011 0.000 0.846 74 L CB 1.724 43.788 42.059 0.010 0.000 1.220 74 L HN -0.015 nan 8.230 nan 0.000 0.423 75 V N 6.082 126.005 119.914 0.015 0.000 2.406 75 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 75 V C 0.387 176.493 176.094 0.020 0.000 1.043 75 V CA -0.595 61.716 62.300 0.019 0.000 0.915 75 V CB 1.275 33.113 31.823 0.026 0.000 0.988 75 V HN 0.467 nan 8.190 nan 0.000 0.466 76 I N 4.110 124.691 120.570 0.019 0.000 2.371 76 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 76 I C 0.459 176.590 176.117 0.023 0.000 1.028 76 I CA 0.642 61.954 61.300 0.019 0.000 1.345 76 I CB 1.384 39.395 38.000 0.017 0.000 1.407 76 I HN 0.661 nan 8.210 nan 0.000 0.501 77 S N 8.124 123.838 115.700 0.025 0.000 2.774 77 S HA 0.597 5.067 4.470 -0.000 0.000 0.297 77 S C -0.414 174.200 174.600 0.023 0.000 1.143 77 S CA -0.837 57.381 58.200 0.031 0.000 1.090 77 S CB 0.533 63.755 63.200 0.037 0.000 1.019 77 S HN 0.728 nan 8.310 nan 0.000 0.482 78 R N 1.996 122.507 120.500 0.017 0.000 2.803 78 R HA 0.738 5.078 4.340 -0.000 0.000 0.276 78 R C -0.656 175.646 176.300 0.003 0.000 0.978 78 R CA -0.761 55.343 56.100 0.006 0.000 0.939 78 R CB 0.534 30.831 30.300 -0.005 0.000 1.179 78 R HN 0.447 nan 8.270 nan 0.000 0.472 79 c N 1.253 119.848 118.600 -0.008 0.000 2.605 79 c HA 0.781 5.351 4.570 -0.000 0.000 0.404 79 c C 0.292 174.363 174.090 -0.031 0.000 1.284 79 c CA 0.432 56.752 56.329 -0.015 0.000 2.199 79 c CB 0.362 42.856 42.510 -0.027 0.000 2.647 79 c HN 0.873 nan 8.230 nan 0.000 0.604 80 A N 3.558 126.363 122.820 -0.025 0.000 2.564 80 A HA 0.606 4.926 4.320 -0.000 0.000 0.288 80 A C -0.784 176.778 177.584 -0.036 0.000 1.164 80 A CA -0.500 51.516 52.037 -0.035 0.000 0.712 80 A CB 0.793 19.779 19.000 -0.023 0.000 1.303 80 A HN 0.810 nan 8.150 nan 0.000 0.418 81 N N 0.490 119.165 118.700 -0.041 0.000 2.406 81 N HA 0.222 4.962 4.740 -0.000 0.000 0.251 81 N C 1.242 176.738 175.510 -0.023 0.000 1.069 81 N CA 0.716 53.738 53.050 -0.046 0.000 0.947 81 N CB 1.402 39.862 38.487 -0.045 0.000 1.111 81 N HN 0.759 nan 8.380 nan 0.000 0.497 82 G N 4.356 113.126 108.800 -0.049 0.000 2.586 82 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 82 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 82 G C 1.586 176.493 174.900 0.012 0.000 1.216 82 G CA 0.787 45.865 45.100 -0.036 0.000 0.786 82 G HN 0.633 nan 8.290 nan 0.000 0.583 83 L N 0.387 121.588 121.223 -0.037 0.000 2.021 83 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 83 L C 2.852 179.826 176.870 0.174 0.000 1.074 83 L CA 1.560 56.485 54.840 0.142 0.000 0.760 83 L CB -0.584 41.535 42.059 0.099 0.000 0.889 83 L HN 0.225 nan 8.230 nan 0.000 0.433 84 N N -0.278 118.476 118.700 0.090 0.000 2.084 84 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 84 N C 1.877 177.440 175.510 0.089 0.000 1.030 84 N CA 1.584 54.675 53.050 0.069 0.000 0.849 84 N CB -0.288 38.212 38.487 0.022 0.000 1.012 84 N HN 0.135 nan 8.380 nan 0.000 0.423 85 V N 1.376 121.350 119.914 0.101 0.000 2.233 85 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 85 V C 2.582 178.892 176.094 0.360 0.000 1.050 85 V CA 1.346 63.759 62.300 0.189 0.000 1.010 85 V CB -0.709 31.236 31.823 0.202 0.000 0.637 85 V HN 0.048 nan 8.190 nan 0.000 0.444 86 V N 1.151 121.235 119.914 0.284 0.000 2.324 86 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 86 V C 2.795 178.953 176.094 0.108 0.000 1.060 86 V CA 2.503 64.959 62.300 0.260 0.000 1.042 86 V CB -1.069 30.892 31.823 0.231 0.000 0.650 86 V HN 0.793 nan 8.190 nan 0.000 0.450 87 S N 0.419 116.093 115.700 -0.044 0.000 2.359 87 S HA -0.292 4.178 4.470 -0.000 0.000 0.224 87 S C 1.966 176.528 174.600 -0.064 0.000 1.035 87 S CA 1.837 59.900 58.200 -0.229 0.000 1.018 87 S CB -0.890 62.189 63.200 -0.202 0.000 0.876 87 S HN 0.578 nan 8.310 nan 0.000 0.448 88 F N 2.067 121.951 119.950 -0.110 0.000 2.025 88 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 88 F C 1.823 177.516 175.800 -0.179 0.000 1.132 88 F CA 1.616 59.509 58.000 -0.178 0.000 1.191 88 F CB -0.919 37.913 39.000 -0.279 0.000 0.963 88 F HN 0.193 nan 8.300 nan 0.000 0.481 89 F N 0.858 120.684 119.950 -0.207 0.000 2.095 89 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 89 F C 2.438 178.080 175.800 -0.264 0.000 1.104 89 F CA 1.946 59.763 58.000 -0.305 0.000 1.232 89 F CB -0.991 37.998 39.000 -0.018 0.000 0.987 89 F HN 0.010 nan 8.300 nan 0.000 0.475 90 I N -0.961 119.614 120.570 0.008 0.000 2.248 90 I HA -0.359 3.811 4.170 -0.000 0.000 0.248 90 I C 2.378 178.425 176.117 -0.117 0.000 1.107 90 I CA 1.393 62.659 61.300 -0.057 0.000 1.373 90 I CB -0.593 37.337 38.000 -0.116 0.000 1.055 90 I HN 0.073 nan 8.210 nan 0.000 0.418 91 S N 0.738 116.326 115.700 -0.186 0.000 2.345 91 S HA -0.083 4.387 4.470 -0.000 0.000 0.220 91 S C 2.032 176.502 174.600 -0.217 0.000 1.031 91 S CA 1.093 59.180 58.200 -0.189 0.000 0.996 91 S CB -0.224 62.859 63.200 -0.196 0.000 0.882 91 S HN 0.322 nan 8.310 nan 0.000 0.445 92 I N 1.630 121.983 120.570 -0.361 0.000 2.208 92 I HA -0.218 3.951 4.170 -0.000 0.000 0.245 92 I C 2.111 178.131 176.117 -0.161 0.000 1.097 92 I CA 1.216 62.326 61.300 -0.316 0.000 1.363 92 I CB -0.497 37.209 38.000 -0.490 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 L N 0.441 121.594 121.223 -0.117 0.000 2.012 93 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 93 L C 2.588 179.428 176.870 -0.049 0.000 1.073 93 L CA 1.709 56.518 54.840 -0.052 0.000 0.748 93 L CB -0.643 41.404 42.059 -0.020 0.000 0.891 93 L HN 0.204 nan 8.230 nan 0.000 0.431 94 K N -0.000 120.365 120.400 -0.059 0.000 2.057 94 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 94 K C 2.122 178.695 176.600 -0.046 0.000 1.049 94 K CA 1.215 57.475 56.287 -0.045 0.000 0.931 94 K CB -0.142 32.330 32.500 -0.046 0.000 0.714 94 K HN 0.183 nan 8.250 nan 0.000 0.440 95 R N 0.538 121.000 120.500 -0.065 0.000 2.328 95 R HA -0.030 4.310 4.340 -0.000 0.000 0.207 95 R C 0.690 176.963 176.300 -0.045 0.000 1.056 95 R CA 1.206 57.272 56.100 -0.057 0.000 1.016 95 R CB 0.133 30.387 30.300 -0.076 0.000 0.872 95 R HN 0.149 nan 8.270 nan 0.000 0.471 96 S N -2.307 113.367 115.700 -0.042 0.000 3.025 96 S HA 0.114 4.584 4.470 -0.000 0.000 0.251 96 S C 0.739 175.327 174.600 -0.021 0.000 0.954 96 S CA -0.568 57.614 58.200 -0.030 0.000 1.092 96 S CB 0.970 64.150 63.200 -0.032 0.000 1.079 96 S HN 0.022 nan 8.310 nan 0.000 0.543 97 S N 2.654 118.343 115.700 -0.019 0.000 2.419 97 S HA -0.146 4.323 4.470 -0.000 0.000 0.235 97 S C 2.039 176.634 174.600 -0.008 0.000 1.019 97 S CA 1.840 60.032 58.200 -0.012 0.000 0.982 97 S CB -0.563 62.630 63.200 -0.011 0.000 0.789 97 S HN 0.873 nan 8.310 nan 0.000 0.490 98 S N 0.164 115.858 115.700 -0.009 0.000 2.547 98 S HA 0.275 4.745 4.470 -0.000 0.000 0.235 98 S C 0.885 175.482 174.600 -0.005 0.000 0.980 98 S CA 0.559 58.755 58.200 -0.006 0.000 0.941 98 S CB -0.160 63.035 63.200 -0.007 0.000 0.763 98 S HN 0.627 nan 8.310 nan 0.000 0.532 99 A N 0.619 123.436 122.820 -0.005 0.000 2.795 99 A HA 0.627 4.947 4.320 -0.000 0.000 0.282 99 A C -0.466 177.118 177.584 0.000 0.000 0.964 99 A CA -0.770 51.265 52.037 -0.003 0.000 1.045 99 A CB -0.125 18.872 19.000 -0.005 0.000 1.174 99 A HN 0.652 nan 8.150 nan 0.000 0.493 100 L N -3.798 117.427 121.223 0.002 0.000 2.592 100 L HA 0.887 5.227 4.340 -0.000 0.000 0.258 100 L C -0.679 176.198 176.870 0.012 0.000 0.926 100 L CA -0.376 54.469 54.840 0.008 0.000 0.885 100 L CB 0.903 42.967 42.059 0.009 0.000 1.380 100 L HN -0.039 nan 8.230 nan 0.000 0.415 101 T N -0.513 114.053 114.554 0.020 0.000 2.696 101 T HA 0.936 5.286 4.350 -0.000 0.000 0.291 101 T C 0.326 175.052 174.700 0.043 0.000 1.095 101 T CA -0.066 62.047 62.100 0.022 0.000 1.026 101 T CB 1.483 70.361 68.868 0.017 0.000 1.390 101 T HN 1.697 nan 8.240 nan 0.000 0.513 102 G N 0.595 109.421 108.800 0.044 0.000 2.527 102 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.268 102 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.268 102 G C 0.451 175.402 174.900 0.086 0.000 1.175 102 G CA 1.012 46.163 45.100 0.086 0.000 0.962 102 G HN 0.876 nan 8.290 nan 0.000 0.560 103 H N 0.274 119.338 119.070 -0.009 0.000 2.352 103 H HA 0.090 4.646 4.556 -0.000 0.000 0.299 103 H C 2.465 177.785 175.328 -0.012 0.000 1.097 103 H CA 1.621 57.661 56.048 -0.012 0.000 1.311 103 H CB -0.326 29.426 29.762 -0.016 0.000 1.377 103 H HN 0.310 nan 8.280 nan 0.000 0.504 104 L N 0.525 121.823 121.223 0.124 0.000 2.821 104 L HA -0.046 4.294 4.340 -0.000 0.000 0.254 104 L C 2.033 178.923 176.870 0.033 0.000 1.151 104 L CA 0.643 55.519 54.840 0.060 0.000 0.937 104 L CB -0.098 41.987 42.059 0.043 0.000 1.141 104 L HN 0.264 nan 8.230 nan 0.000 0.425 105 R N -0.868 119.647 120.500 0.025 0.000 2.561 105 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 105 R C 1.588 177.885 176.300 -0.005 0.000 0.885 105 R CA 0.105 56.210 56.100 0.007 0.000 1.002 105 R CB 0.455 30.758 30.300 0.004 0.000 1.432 105 R HN 0.256 nan 8.270 nan 0.000 0.651 106 E N 0.910 121.099 120.200 -0.019 0.000 2.170 106 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 106 E C 1.698 178.285 176.600 -0.022 0.000 0.981 106 E CA 0.646 57.023 56.400 -0.037 0.000 0.830 106 E CB 0.122 29.769 29.700 -0.088 0.000 0.775 106 E HN 0.108 nan 8.360 nan 0.000 0.470 107 L N 1.283 122.501 121.223 -0.008 0.000 2.079 107 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 107 L C 2.065 178.939 176.870 0.007 0.000 1.081 107 L CA 1.408 56.250 54.840 0.003 0.000 0.752 107 L CB -0.436 41.633 42.059 0.017 0.000 0.896 107 L HN 0.140 nan 8.230 nan 0.000 0.433 108 L N -0.391 120.837 121.223 0.009 0.000 1.976 108 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 108 L C 2.650 179.532 176.870 0.020 0.000 1.071 108 L CA 2.662 57.510 54.840 0.013 0.000 0.746 108 L CB -1.253 40.810 42.059 0.006 0.000 0.890 108 L HN 0.604 nan 8.230 nan 0.000 0.432 109 T N -3.686 110.876 114.554 0.013 0.000 2.737 109 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 109 T C 1.720 176.435 174.700 0.025 0.000 1.040 109 T CA 1.915 64.026 62.100 0.018 0.000 1.142 109 T CB -1.517 67.354 68.868 0.006 0.000 0.861 109 T HN 0.617 nan 8.240 nan 0.000 0.456 110 T N -0.212 114.353 114.554 0.018 0.000 2.978 110 T HA 0.183 4.533 4.350 -0.000 0.000 0.262 110 T C 1.828 176.557 174.700 0.048 0.000 1.063 110 T CA 0.313 62.426 62.100 0.023 0.000 1.140 110 T CB -0.497 68.373 68.868 0.005 0.000 0.886 110 T HN 0.191 nan 8.240 nan 0.000 0.470 111 L N 1.344 122.598 121.223 0.051 0.000 2.156 111 L HA 0.195 4.535 4.340 -0.000 0.000 0.208 111 L C 2.474 179.421 176.870 0.129 0.000 1.095 111 L CA 1.494 56.381 54.840 0.079 0.000 0.770 111 L CB -0.582 41.508 42.059 0.053 0.000 0.914 111 L HN 0.295 nan 8.230 nan 0.000 0.439 112 E N -1.226 119.038 120.200 0.107 0.000 2.072 112 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 112 E C 1.929 178.637 176.600 0.180 0.000 0.985 112 E CA 1.723 58.214 56.400 0.151 0.000 0.801 112 E CB -0.197 29.562 29.700 0.098 0.000 0.750 112 E HN 0.606 nan 8.360 nan 0.000 0.452 113 T N 1.000 115.622 114.554 0.112 0.000 2.759 113 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 113 T C 1.969 176.724 174.700 0.091 0.000 1.042 113 T CA 0.996 63.146 62.100 0.083 0.000 1.140 113 T CB -0.299 68.597 68.868 0.047 0.000 0.864 113 T HN 0.048 nan 8.240 nan 0.000 0.455 114 L N 0.141 121.440 121.223 0.127 0.000 2.027 114 L HA 0.036 4.376 4.340 -0.000 0.000 0.206 114 L C 2.351 179.380 176.870 0.266 0.000 1.074 114 L CA 1.559 56.489 54.840 0.150 0.000 0.745 114 L CB -1.191 40.982 42.059 0.190 0.000 0.898 114 L HN 0.240 nan 8.230 nan 0.000 0.433 115 Y N 0.784 121.196 120.300 0.188 0.000 2.193 115 Y HA -0.121 4.429 4.550 -0.000 0.000 0.285 115 Y C 2.114 178.141 175.900 0.212 0.000 1.166 115 Y CA 1.694 59.932 58.100 0.229 0.000 1.181 115 Y CB -0.770 37.778 38.460 0.147 0.000 0.976 115 Y HN 0.250 nan 8.280 nan 0.000 0.520 116 G N -1.600 107.245 108.800 0.076 0.000 3.088 116 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.212 116 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.212 116 G C 1.444 176.313 174.900 -0.051 0.000 1.173 116 G CA 0.582 45.655 45.100 -0.044 0.000 0.779 116 G HN 0.494 nan 8.290 nan 0.000 0.540 117 S N -0.461 115.198 115.700 -0.068 0.000 2.478 117 S HA 0.313 4.783 4.470 -0.000 0.000 0.222 117 S C 0.464 174.887 174.600 -0.296 0.000 1.008 117 S CA -0.455 57.624 58.200 -0.201 0.000 0.928 117 S CB -0.125 62.896 63.200 -0.298 0.000 0.781 117 S HN 0.026 nan 8.310 nan 0.000 0.518 118 F N 3.284 123.192 119.950 -0.069 0.000 2.375 118 F HA 0.539 5.066 4.527 -0.000 0.000 0.333 118 F C 0.825 176.563 175.800 -0.103 0.000 1.104 118 F CA -0.627 57.332 58.000 -0.069 0.000 1.149 118 F CB 1.386 40.354 39.000 -0.053 0.000 1.190 118 F HN 0.138 nan 8.300 nan 0.000 0.533 119 S N 1.133 116.904 115.700 0.119 0.000 2.566 119 S HA 0.463 4.933 4.470 -0.000 0.000 0.324 119 S C 0.174 174.766 174.600 -0.013 0.000 1.081 119 S CA -0.798 57.411 58.200 0.014 0.000 1.105 119 S CB 1.005 64.197 63.200 -0.013 0.000 0.981 119 S HN 0.357 nan 8.310 nan 0.000 0.464 120 V N 2.930 122.799 119.914 -0.074 0.000 2.244 120 V HA -0.144 3.976 4.120 -0.000 0.000 0.244 120 V C 2.227 178.093 176.094 -0.380 0.000 1.042 120 V CA 1.949 64.154 62.300 -0.158 0.000 1.006 120 V CB -1.235 30.504 31.823 -0.140 0.000 0.641 120 V HN 0.890 nan 8.190 nan 0.000 0.446 121 E N 0.933 120.887 120.200 -0.409 0.000 2.448 121 E HA -0.218 4.132 4.350 -0.000 0.000 0.203 121 E C 1.271 177.605 176.600 -0.443 0.000 1.046 121 E CA 1.338 57.349 56.400 -0.648 0.000 0.871 121 E CB -0.545 29.093 29.700 -0.103 0.000 0.790 121 E HN 0.641 nan 8.360 nan 0.000 0.545 122 D N -0.583 119.668 120.400 -0.247 0.000 2.271 122 D HA 0.026 4.666 4.640 -0.000 0.000 0.206 122 D C 0.997 177.271 176.300 -0.043 0.000 0.967 122 D CA 0.247 54.199 54.000 -0.080 0.000 0.867 122 D CB 0.074 40.855 40.800 -0.031 0.000 0.960 122 D HN 0.096 nan 8.370 nan 0.000 0.509 123 L N 0.055 121.210 121.223 -0.114 0.000 2.456 123 L HA -0.029 4.311 4.340 -0.000 0.000 0.224 123 L C 1.413 178.332 176.870 0.082 0.000 1.148 123 L CA 0.724 55.587 54.840 0.039 0.000 0.825 123 L CB -0.528 41.548 42.059 0.030 0.000 0.937 123 L HN -0.006 nan 8.230 nan 0.000 0.450 124 F N -0.059 119.943 119.950 0.086 0.000 2.102 124 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 124 F C 2.396 178.233 175.800 0.061 0.000 1.105 124 F CA 1.297 59.334 58.000 0.062 0.000 1.239 124 F CB -1.384 37.643 39.000 0.046 0.000 0.991 124 F HN 0.117 nan 8.300 nan 0.000 0.474 125 G N -1.201 107.754 108.800 0.257 0.000 2.838 125 G HA2 0.336 4.296 3.960 -0.000 0.000 0.210 125 G HA3 0.336 4.296 3.960 -0.000 0.000 0.210 125 G C 0.605 175.584 174.900 0.133 0.000 1.153 125 G CA 0.435 45.632 45.100 0.162 0.000 0.778 125 G HN 0.450 nan 8.290 nan 0.000 0.539 126 A N 0.576 123.488 122.820 0.153 0.000 2.371 126 A HA 0.440 4.760 4.320 -0.000 0.000 0.257 126 A C 0.227 177.936 177.584 0.210 0.000 1.089 126 A CA -0.509 51.632 52.037 0.174 0.000 0.794 126 A CB 0.308 19.439 19.000 0.219 0.000 1.029 126 A HN 0.174 nan 8.150 nan 0.000 0.488 127 N N 1.790 120.611 118.700 0.201 0.000 2.399 127 N HA 0.101 4.840 4.740 -0.000 0.000 0.259 127 N C -0.053 175.611 175.510 0.256 0.000 1.160 127 N CA -0.212 52.941 53.050 0.172 0.000 0.946 127 N CB 0.460 39.013 38.487 0.111 0.000 1.156 127 N HN 0.463 nan 8.380 nan 0.000 0.489 128 L N 3.261 124.562 121.223 0.130 0.000 2.675 128 L HA 0.142 4.482 4.340 -0.000 0.000 0.239 128 L C 0.767 177.630 176.870 -0.011 0.000 1.151 128 L CA 0.398 55.213 54.840 -0.042 0.000 0.905 128 L CB -0.468 41.525 42.059 -0.110 0.000 1.057 128 L HN 0.448 nan 8.230 nan 0.000 0.435 129 N N -1.076 117.650 118.700 0.044 0.000 2.282 129 N HA 0.108 4.848 4.740 -0.000 0.000 0.240 129 N C 1.562 177.069 175.510 -0.005 0.000 1.182 129 N CA -0.033 52.994 53.050 -0.038 0.000 0.874 129 N CB 0.194 38.611 38.487 -0.116 0.000 1.126 129 N HN 0.165 nan 8.380 nan 0.000 0.516 130 R N -0.339 120.232 120.500 0.119 0.000 2.211 130 R HA -0.102 4.238 4.340 -0.000 0.000 0.240 130 R C -0.307 175.824 176.300 -0.282 0.000 1.144 130 R CA 1.388 57.471 56.100 -0.029 0.000 0.992 130 R CB 0.155 30.518 30.300 0.104 0.000 0.869 130 R HN 0.161 nan 8.270 nan 0.000 0.462 131 Y N 0.000 120.351 120.300 0.085 0.000 2.660 131 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 131 Y CA 0.000 58.146 58.100 0.076 0.000 1.940 131 Y CB 0.000 38.544 38.460 0.141 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758