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 1nyu_1_C DATA FIRST_RESID 26 DATA SEQUENCE TREcIYYNAN WXLERTNQSG LERcEGEQDK RLHcYASWXX XXXTIELVKK DATA SEQUENCE GcWLDXFNCY XXXEcVATEE NPQVYFcCcE GNFcNERFTH LPE 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.699 174.700 -0.002 0.000 1.109 26 T CA 0.000 62.104 62.100 0.007 0.000 1.349 26 T CB 0.000 68.876 68.868 0.012 0.000 0.612 27 R N 1.256 121.735 120.500 -0.035 0.000 2.393 27 R HA 0.712 5.053 4.340 0.000 0.000 0.315 27 R C -0.652 175.561 176.300 -0.144 0.000 0.952 27 R CA -0.449 55.606 56.100 -0.076 0.000 0.842 27 R CB 1.303 31.558 30.300 -0.075 0.000 1.163 27 R HN 0.753 nan 8.270 nan 0.000 0.450 28 E N 1.814 121.843 120.200 -0.286 0.000 2.369 28 E HA 0.650 5.000 4.350 0.000 0.000 0.270 28 E C -0.998 175.063 176.600 -0.898 0.000 0.909 28 E CA -0.917 55.182 56.400 -0.502 0.000 0.775 28 E CB 2.380 31.787 29.700 -0.488 0.000 1.270 28 E HN 0.452 nan 8.360 nan 0.000 0.445 29 c N 1.123 119.271 118.600 -0.754 0.000 3.239 29 c HA 0.301 4.872 4.570 0.000 0.000 0.329 29 c C -0.746 173.195 174.090 -0.249 0.000 1.252 29 c CA -0.851 55.117 56.329 -0.602 0.000 1.323 29 c CB 1.101 43.435 42.510 -0.293 0.000 1.663 29 c HN 0.655 nan 8.230 nan 0.000 0.487 30 I N 2.821 123.351 120.570 -0.067 0.000 2.741 30 I HA 0.032 4.202 4.170 0.000 0.000 0.288 30 I C -0.133 176.015 176.117 0.053 0.000 1.192 30 I CA 0.656 61.999 61.300 0.072 0.000 1.426 30 I CB -0.533 37.523 38.000 0.093 0.000 1.367 30 I HN 0.662 nan 8.210 nan 0.000 0.563 31 Y N 7.752 128.027 120.300 -0.042 0.000 2.429 31 Y HA 0.622 5.172 4.550 0.000 0.000 0.342 31 Y C -0.679 175.212 175.900 -0.016 0.000 1.004 31 Y CA -0.931 57.137 58.100 -0.054 0.000 1.075 31 Y CB 1.306 39.741 38.460 -0.042 0.000 1.214 31 Y HN 0.464 nan 8.280 nan 0.000 0.455 32 Y N 3.379 123.145 120.300 -0.890 0.000 2.482 32 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 32 Y C -1.822 173.685 175.900 -0.656 0.000 1.091 32 Y CA -1.298 56.406 58.100 -0.659 0.000 1.027 32 Y CB 1.910 40.232 38.460 -0.230 0.000 1.306 32 Y HN 0.737 nan 8.280 nan 0.000 0.446 33 N N 1.985 120.430 118.700 -0.424 0.000 2.478 33 N HA 0.581 5.322 4.740 0.000 0.000 0.291 33 N C 0.305 175.859 175.510 0.073 0.000 1.090 33 N CA 0.455 53.447 53.050 -0.098 0.000 0.911 33 N CB 2.207 40.724 38.487 0.049 0.000 1.546 33 N HN 1.141 nan 8.380 nan 0.000 0.500 34 A N 3.138 126.037 122.820 0.131 0.000 2.081 34 A HA 0.043 4.363 4.320 0.000 0.000 0.214 34 A C 1.246 179.015 177.584 0.308 0.000 1.158 34 A CA 0.666 52.828 52.037 0.207 0.000 0.724 34 A CB -0.185 18.895 19.000 0.133 0.000 0.826 34 A HN 0.668 nan 8.150 nan 0.000 0.463 35 N N 0.764 119.603 118.700 0.231 0.000 2.279 35 N HA 0.095 4.835 4.740 0.000 0.000 0.226 35 N C 0.570 176.147 175.510 0.111 0.000 1.126 35 N CA -0.507 52.620 53.050 0.127 0.000 0.846 35 N CB -0.031 38.501 38.487 0.075 0.000 1.050 35 N HN 0.616 nan 8.380 nan 0.000 0.502 39 E N -1.590 118.617 120.200 0.011 0.000 2.445 39 E HA 0.581 4.932 4.350 0.000 0.000 0.273 39 E C 0.995 177.658 176.600 0.106 0.000 0.961 39 E CA 0.025 56.456 56.400 0.051 0.000 0.807 39 E CB 0.868 30.605 29.700 0.062 0.000 1.362 39 E HN -0.071 nan 8.360 nan 0.000 0.453 40 R N 0.373 120.929 120.500 0.092 0.000 2.226 40 R HA -0.080 4.260 4.340 0.000 0.000 0.246 40 R C 1.281 177.673 176.300 0.152 0.000 1.161 40 R CA 2.041 58.205 56.100 0.106 0.000 0.997 40 R CB -1.551 28.788 30.300 0.065 0.000 0.870 40 R HN 0.498 nan 8.270 nan 0.000 0.465 41 T N 1.305 115.973 114.554 0.190 0.000 2.794 41 T HA 0.226 4.576 4.350 0.000 0.000 0.296 41 T C -0.221 174.702 174.700 0.370 0.000 0.949 41 T CA -0.690 61.562 62.100 0.253 0.000 1.101 41 T CB -0.057 68.988 68.868 0.294 0.000 0.905 41 T HN 0.618 nan 8.240 nan 0.000 0.516 42 N N 4.114 122.989 118.700 0.293 0.000 2.326 42 N HA 0.009 4.750 4.740 0.000 0.000 0.239 42 N C 1.109 176.646 175.510 0.046 0.000 1.301 42 N CA -0.377 52.758 53.050 0.143 0.000 0.909 42 N CB 0.587 39.111 38.487 0.061 0.000 1.156 42 N HN 0.746 nan 8.380 nan 0.000 0.462 43 Q N 0.306 119.872 119.800 -0.390 0.000 1.967 43 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 43 Q C 0.405 176.239 176.000 -0.277 0.000 0.985 43 Q CA 1.340 56.883 55.803 -0.435 0.000 0.839 43 Q CB 0.128 28.476 28.738 -0.650 0.000 0.906 43 Q HN 0.601 nan 8.270 nan 0.000 0.423 44 S N -2.304 113.283 115.700 -0.188 0.000 2.811 44 S HA 0.770 5.240 4.470 0.000 0.000 0.311 44 S C -0.948 173.682 174.600 0.049 0.000 1.152 44 S CA -0.177 57.958 58.200 -0.110 0.000 0.864 44 S CB 1.797 64.935 63.200 -0.104 0.000 1.226 44 S HN 0.797 nan 8.310 nan 0.000 0.541 45 G N 0.196 109.050 108.800 0.091 0.000 2.347 45 G HA2 0.203 4.163 3.960 0.000 0.000 0.477 45 G HA3 0.203 4.163 3.960 0.000 0.000 0.477 45 G C -1.277 173.737 174.900 0.190 0.000 1.349 45 G CA -0.386 44.789 45.100 0.125 0.000 1.000 45 G HN 1.114 nan 8.290 nan 0.000 0.605 46 L N -1.727 119.589 121.223 0.154 0.000 2.488 46 L HA 0.949 5.289 4.340 0.000 0.000 0.249 46 L C 0.278 177.180 176.870 0.053 0.000 1.151 46 L CA -0.647 54.268 54.840 0.125 0.000 0.806 46 L CB 0.761 42.911 42.059 0.152 0.000 1.261 46 L HN 0.897 nan 8.230 nan 0.000 0.484 47 E N 0.391 120.565 120.200 -0.043 0.000 2.343 47 E HA 0.282 4.632 4.350 0.000 0.000 0.260 47 E C -1.009 175.513 176.600 -0.130 0.000 0.908 47 E CA -0.682 55.646 56.400 -0.119 0.000 0.814 47 E CB 1.503 31.119 29.700 -0.141 0.000 1.302 47 E HN 0.612 nan 8.360 nan 0.000 0.408 48 R N 2.665 123.103 120.500 -0.105 0.000 2.484 48 R HA 0.106 4.446 4.340 0.000 0.000 0.293 48 R C -0.956 175.289 176.300 -0.092 0.000 1.023 48 R CA 0.226 56.269 56.100 -0.095 0.000 1.037 48 R CB 0.130 30.396 30.300 -0.057 0.000 0.951 48 R HN 0.453 nan 8.270 nan 0.000 0.418 49 c N 4.403 122.946 118.600 -0.096 0.000 2.225 49 c HA 0.574 5.144 4.570 0.000 0.000 0.328 49 c C 0.757 174.813 174.090 -0.057 0.000 1.187 49 c CA -0.519 55.766 56.329 -0.073 0.000 1.665 49 c CB -0.381 42.084 42.510 -0.074 0.000 2.253 49 c HN 0.877 nan 8.230 nan 0.000 0.497 50 E N 0.972 121.143 120.200 -0.047 0.000 2.334 50 E HA 0.906 5.256 4.350 0.000 0.000 0.256 50 E C 0.390 176.969 176.600 -0.035 0.000 0.958 50 E CA -0.010 56.367 56.400 -0.038 0.000 0.821 50 E CB 1.422 31.103 29.700 -0.032 0.000 1.269 50 E HN 1.395 nan 8.360 nan 0.000 0.413 51 G N -1.876 106.907 108.800 -0.029 0.000 2.374 51 G HA2 0.486 4.446 3.960 0.000 0.000 0.067 51 G HA3 0.486 4.446 3.960 0.000 0.000 0.067 51 G C 0.144 175.033 174.900 -0.018 0.000 1.023 51 G CA 0.936 46.021 45.100 -0.026 0.000 1.131 51 G HN 1.357 nan 8.290 nan 0.000 0.436 52 E N 0.377 120.567 120.200 -0.016 0.000 2.354 52 E HA 0.649 5.000 4.350 0.000 0.000 0.269 52 E C 1.446 178.044 176.600 -0.002 0.000 1.036 52 E CA 1.392 57.788 56.400 -0.006 0.000 0.876 52 E CB -0.277 29.423 29.700 0.001 0.000 1.009 52 E HN 1.857 nan 8.360 nan 0.000 0.416 53 Q N 0.223 120.025 119.800 0.004 0.000 1.554 53 Q HA -0.227 4.113 4.340 0.000 0.000 0.499 53 Q C 2.213 178.221 176.000 0.013 0.000 1.014 53 Q CA 3.522 59.329 55.803 0.008 0.000 0.872 53 Q CB -1.725 27.019 28.738 0.011 0.000 0.949 53 Q HN 1.470 nan 8.270 nan 0.000 0.377 54 D N 0.380 120.793 120.400 0.022 0.000 2.349 54 D HA 0.234 4.874 4.640 0.000 0.000 0.224 54 D C 0.849 177.176 176.300 0.045 0.000 1.029 54 D CA 0.564 54.584 54.000 0.033 0.000 0.879 54 D CB -0.038 40.784 40.800 0.037 0.000 0.906 54 D HN 0.501 nan 8.370 nan 0.000 0.528 55 K N 0.359 120.780 120.400 0.035 0.000 2.339 55 K HA 0.510 4.830 4.320 0.000 0.000 0.286 55 K C 0.918 177.527 176.600 0.015 0.000 1.050 55 K CA -0.361 55.953 56.287 0.045 0.000 0.956 55 K CB 0.905 33.428 32.500 0.038 0.000 0.990 55 K HN 0.436 nan 8.250 nan 0.000 0.475 56 R N 2.543 123.074 120.500 0.053 0.000 2.638 56 R HA 0.059 4.399 4.340 0.000 0.000 0.268 56 R C -0.460 175.638 176.300 -0.337 0.000 1.006 56 R CA 0.253 56.327 56.100 -0.043 0.000 1.088 56 R CB -0.323 30.092 30.300 0.192 0.000 0.950 56 R HN 0.414 nan 8.270 nan 0.000 0.419 57 L N 1.880 122.823 121.223 -0.466 0.000 2.341 57 L HA 0.694 5.035 4.340 0.000 0.000 0.267 57 L C -0.282 176.201 176.870 -0.644 0.000 1.009 57 L CA -0.754 53.794 54.840 -0.488 0.000 0.819 57 L CB 2.274 44.221 42.059 -0.186 0.000 1.323 57 L HN 0.932 nan 8.230 nan 0.000 0.425 58 H N 0.083 119.215 119.070 0.102 0.000 2.977 58 H HA 0.647 5.203 4.556 0.000 0.000 0.350 58 H C -1.192 174.248 175.328 0.187 0.000 1.238 58 H CA -0.600 55.510 56.048 0.103 0.000 1.124 58 H CB 1.596 31.440 29.762 0.138 0.000 1.866 58 H HN 0.531 nan 8.280 nan 0.000 0.550 59 c N 0.630 119.390 118.600 0.267 0.000 2.973 59 c HA 0.719 5.289 4.570 0.000 0.000 0.329 59 c C -0.775 173.458 174.090 0.239 0.000 1.327 59 c CA -0.662 55.793 56.329 0.209 0.000 1.632 59 c CB 1.234 43.761 42.510 0.029 0.000 2.098 59 c HN 0.880 nan 8.230 nan 0.000 0.469 60 Y N -0.898 119.490 120.300 0.146 0.000 2.728 60 Y HA 0.900 5.450 4.550 0.000 0.000 0.330 60 Y C -0.731 175.224 175.900 0.092 0.000 1.234 60 Y CA -1.047 57.076 58.100 0.039 0.000 1.070 60 Y CB 0.953 39.494 38.460 0.134 0.000 1.300 60 Y HN 1.036 nan 8.280 nan 0.000 0.467 61 A N 1.037 124.086 122.820 0.382 0.000 2.577 61 A HA 0.744 5.064 4.320 0.000 0.000 0.297 61 A C -1.377 176.469 177.584 0.437 0.000 1.060 61 A CA -0.143 52.113 52.037 0.365 0.000 0.697 61 A CB 1.055 20.209 19.000 0.256 0.000 1.281 61 A HN 1.680 nan 8.150 nan 0.000 0.402 62 S N 0.158 116.109 115.700 0.418 0.000 2.549 62 S HA 0.932 5.402 4.470 0.000 0.000 0.280 62 S C -0.765 173.969 174.600 0.223 0.000 1.109 62 S CA -0.302 58.035 58.200 0.230 0.000 0.905 62 S CB 1.157 64.495 63.200 0.230 0.000 1.081 62 S HN 2.063 nan 8.310 nan 0.000 0.477 70 I N 2.250 122.878 120.570 0.097 0.000 2.342 70 I HA 0.628 4.798 4.170 0.000 0.000 0.291 70 I C 0.801 177.005 176.117 0.146 0.000 1.010 70 I CA -0.527 60.862 61.300 0.149 0.000 1.308 70 I CB 1.482 39.584 38.000 0.169 0.000 1.400 70 I HN 0.884 nan 8.210 nan 0.000 0.488 71 E N 7.609 127.908 120.200 0.166 0.000 2.114 71 E HA 0.460 4.810 4.350 0.000 0.000 0.266 71 E C -0.731 175.968 176.600 0.165 0.000 0.896 71 E CA -0.661 55.822 56.400 0.138 0.000 0.750 71 E CB 1.510 31.270 29.700 0.101 0.000 1.121 71 E HN 0.639 nan 8.360 nan 0.000 0.413 72 L N 4.176 125.487 121.223 0.147 0.000 2.407 72 L HA 0.102 4.443 4.340 0.000 0.000 0.282 72 L C 1.279 178.219 176.870 0.117 0.000 1.110 72 L CA -0.168 54.756 54.840 0.140 0.000 0.863 72 L CB 0.798 42.928 42.059 0.119 0.000 1.207 72 L HN 0.690 nan 8.230 nan 0.000 0.454 73 V N 3.285 123.274 119.914 0.124 0.000 2.239 73 V HA -0.058 4.062 4.120 0.000 0.000 0.242 73 V C 0.733 176.901 176.094 0.122 0.000 1.038 73 V CA 1.218 63.582 62.300 0.106 0.000 1.002 73 V CB -0.485 31.388 31.823 0.084 0.000 0.641 73 V HN 0.712 nan 8.190 nan 0.000 0.449 74 K N -0.852 119.654 120.400 0.177 0.000 2.562 74 K HA 0.580 4.900 4.320 0.000 0.000 0.267 74 K C -1.343 175.445 176.600 0.313 0.000 0.938 74 K CA -0.664 55.748 56.287 0.208 0.000 0.840 74 K CB 2.756 35.432 32.500 0.293 0.000 1.390 74 K HN 0.098 nan 8.250 nan 0.000 0.428 75 K N 0.360 120.819 120.400 0.098 0.000 2.443 75 K HA 0.816 5.136 4.320 0.000 0.000 0.251 75 K C -0.667 175.677 176.600 -0.427 0.000 0.972 75 K CA -0.997 55.214 56.287 -0.127 0.000 0.833 75 K CB 2.328 34.785 32.500 -0.071 0.000 1.317 75 K HN 0.803 nan 8.250 nan 0.000 0.441 76 G N 0.133 108.334 108.800 -0.998 0.000 2.317 76 G HA2 0.155 4.115 3.960 0.000 0.000 0.293 76 G HA3 0.155 4.115 3.960 0.000 0.000 0.293 76 G C -1.161 173.437 174.900 -0.502 0.000 1.287 76 G CA -0.916 43.854 45.100 -0.549 0.000 0.850 76 G HN 0.649 nan 8.290 nan 0.000 0.515 77 c N 0.333 118.904 118.600 -0.048 0.000 2.657 77 c HA 0.663 5.234 4.570 0.000 0.000 0.404 77 c C -0.067 174.311 174.090 0.480 0.000 1.291 77 c CA -0.101 56.306 56.329 0.131 0.000 2.218 77 c CB 0.315 42.859 42.510 0.057 0.000 2.687 77 c HN 0.506 nan 8.230 nan 0.000 0.634 78 W N 3.491 124.964 121.300 0.288 0.000 2.900 78 W HA 0.501 5.161 4.660 0.000 0.000 0.336 78 W C -1.203 175.446 176.519 0.217 0.000 1.064 78 W CA -0.925 56.635 57.345 0.358 0.000 1.237 78 W CB 0.802 30.551 29.460 0.482 0.000 1.391 78 W HN 0.622 nan 8.180 nan 0.000 0.468 79 L N 4.705 125.901 121.223 -0.046 0.000 2.482 79 L HA -0.034 4.307 4.340 0.000 0.000 0.273 79 L C 1.566 178.616 176.870 0.300 0.000 1.228 79 L CA 0.306 55.158 54.840 0.020 0.000 0.827 79 L CB 0.108 42.102 42.059 -0.109 0.000 1.099 79 L HN 0.428 nan 8.230 nan 0.000 0.494 83 N N 0.786 119.566 118.700 0.134 0.000 2.430 83 N HA -0.134 4.606 4.740 0.000 0.000 0.186 83 N C 1.510 176.905 175.510 -0.193 0.000 1.032 83 N CA 2.006 55.055 53.050 -0.001 0.000 0.893 83 N CB -1.639 36.880 38.487 0.053 0.000 0.957 83 N HN 0.751 nan 8.380 nan 0.000 0.442 84 C N -1.729 117.402 119.300 -0.281 0.000 2.912 84 C HA 0.584 5.044 4.460 0.000 0.000 0.274 84 C C 1.252 175.924 174.990 -0.531 0.000 1.248 84 C CA -0.366 58.382 59.018 -0.450 0.000 1.694 84 C CB -0.597 26.750 27.740 -0.655 0.000 2.024 84 C HN 0.572 nan 8.230 nan 0.000 0.605 90 c N 2.931 121.523 118.600 -0.013 0.000 2.256 90 c HA 0.553 5.123 4.570 0.000 0.000 0.333 90 c C -0.226 173.895 174.090 0.051 0.000 1.183 90 c CA -0.034 56.294 56.329 -0.003 0.000 1.692 90 c CB -1.097 41.429 42.510 0.026 0.000 2.274 90 c HN 0.335 nan 8.230 nan 0.000 0.509 91 V N 4.773 124.711 119.914 0.040 0.000 3.001 91 V HA 0.805 4.925 4.120 0.000 0.000 0.314 91 V C 0.193 176.357 176.094 0.116 0.000 1.099 91 V CA -0.672 61.689 62.300 0.102 0.000 0.989 91 V CB 1.901 33.754 31.823 0.051 0.000 1.040 91 V HN 0.903 nan 8.190 nan 0.000 0.434 92 A N 1.236 124.186 122.820 0.217 0.000 2.276 92 A HA 0.800 5.120 4.320 0.000 0.000 0.316 92 A C 0.657 178.324 177.584 0.139 0.000 1.229 92 A CA 0.443 52.587 52.037 0.178 0.000 0.851 92 A CB 1.011 20.185 19.000 0.291 0.000 1.165 92 A HN 1.175 nan 8.150 nan 0.000 0.513 93 T N 0.915 115.514 114.554 0.074 0.000 3.044 93 T HA 0.284 4.634 4.350 0.000 0.000 0.237 93 T C 0.715 175.449 174.700 0.058 0.000 1.001 93 T CA 0.598 62.729 62.100 0.051 0.000 1.160 93 T CB -0.240 68.646 68.868 0.031 0.000 0.889 93 T HN 0.576 nan 8.240 nan 0.000 0.442 94 E N 2.694 122.928 120.200 0.057 0.000 2.406 94 E HA 0.463 4.813 4.350 0.000 0.000 0.258 94 E C 0.225 176.869 176.600 0.074 0.000 1.043 94 E CA 0.376 56.804 56.400 0.048 0.000 0.929 94 E CB 0.221 29.938 29.700 0.028 0.000 0.969 94 E HN 0.676 nan 8.360 nan 0.000 0.462 95 E N 3.807 124.049 120.200 0.069 0.000 2.344 95 E HA 0.059 4.409 4.350 0.000 0.000 0.270 95 E C 0.572 177.216 176.600 0.073 0.000 1.021 95 E CA 0.180 56.635 56.400 0.092 0.000 0.887 95 E CB -0.002 29.730 29.700 0.053 0.000 0.997 95 E HN 0.739 nan 8.360 nan 0.000 0.429 96 N N 0.070 118.832 118.700 0.104 0.000 2.850 96 N HA -0.116 4.624 4.740 0.000 0.000 0.249 96 N C -1.737 173.773 175.510 0.000 0.000 1.060 96 N CA 0.622 53.704 53.050 0.053 0.000 0.825 96 N CB -0.942 37.569 38.487 0.040 0.000 1.132 96 N HN 0.621 nan 8.380 nan 0.000 0.564 97 P HA 0.090 nan 4.420 nan 0.000 0.274 97 P C 0.603 177.847 177.300 -0.093 0.000 1.260 97 P CA 0.111 63.171 63.100 -0.067 0.000 0.793 97 P CB 0.501 32.144 31.700 -0.095 0.000 1.048 98 Q N -0.965 118.777 119.800 -0.096 0.000 2.396 98 Q HA 0.173 4.514 4.340 0.000 0.000 0.220 98 Q C -0.100 175.821 176.000 -0.133 0.000 0.900 98 Q CA 0.654 56.401 55.803 -0.092 0.000 0.925 98 Q CB 0.359 29.061 28.738 -0.060 0.000 1.065 98 Q HN 0.200 nan 8.270 nan 0.000 0.535 99 V N 1.412 121.230 119.914 -0.161 0.000 2.325 99 V HA 0.361 4.481 4.120 0.000 0.000 0.280 99 V C -0.088 175.819 176.094 -0.310 0.000 1.016 99 V CA -0.947 61.228 62.300 -0.209 0.000 0.818 99 V CB 0.113 31.851 31.823 -0.141 0.000 1.019 99 V HN 0.269 nan 8.190 nan 0.000 0.434 100 Y N 3.934 123.902 120.300 -0.553 0.000 2.480 100 Y HA 0.672 5.223 4.550 0.000 0.000 0.338 100 Y C -0.714 174.629 175.900 -0.928 0.000 1.220 100 Y CA -0.475 57.074 58.100 -0.917 0.000 1.430 100 Y CB 0.564 38.016 38.460 -1.679 0.000 1.311 100 Y HN 0.765 nan 8.280 nan 0.000 0.575 101 F N 4.167 123.561 119.950 -0.927 0.000 2.615 101 F HA 0.587 5.115 4.527 0.000 0.000 0.312 101 F C -0.370 175.235 175.800 -0.325 0.000 1.119 101 F CA -1.475 56.175 58.000 -0.583 0.000 0.979 101 F CB 1.151 39.928 39.000 -0.371 0.000 1.266 101 F HN 1.130 nan 8.300 nan 0.000 0.444 102 c N 3.051 121.117 118.600 -0.889 0.000 2.848 102 c HA 0.926 5.497 4.570 0.000 0.000 0.317 102 c C -1.022 172.465 174.090 -1.006 0.000 1.260 102 c CA -1.205 54.772 56.329 -0.587 0.000 1.656 102 c CB 0.951 43.500 42.510 0.065 0.000 2.174 102 c HN 1.178 nan 8.230 nan 0.000 0.479 103 C N 2.832 121.757 119.300 -0.625 0.000 2.642 103 C HA 0.904 5.364 4.460 0.000 0.000 0.344 103 C C -0.182 174.640 174.990 -0.281 0.000 1.110 103 C CA -0.130 58.563 59.018 -0.542 0.000 1.298 103 C CB -0.354 26.990 27.740 -0.660 0.000 1.827 103 C HN 1.466 nan 8.230 nan 0.000 0.467 104 c N 3.452 121.955 118.600 -0.161 0.000 3.090 104 c HA 0.858 5.429 4.570 0.000 0.000 0.305 104 c C -0.788 173.277 174.090 -0.041 0.000 1.292 104 c CA -0.595 55.666 56.329 -0.113 0.000 1.482 104 c CB 1.168 43.638 42.510 -0.067 0.000 1.897 104 c HN 0.964 nan 8.230 nan 0.000 0.469 105 E N 0.220 120.380 120.200 -0.067 0.000 2.202 105 E HA 0.588 4.938 4.350 0.000 0.000 0.272 105 E C -0.040 176.555 176.600 -0.008 0.000 0.951 105 E CA 0.180 56.583 56.400 0.005 0.000 0.813 105 E CB 1.716 31.371 29.700 -0.075 0.000 1.151 105 E HN 2.128 nan 8.360 nan 0.000 0.398 106 G N 2.790 111.595 108.800 0.008 0.000 3.233 106 G HA2 -0.195 3.766 3.960 0.000 0.000 0.686 106 G HA3 -0.195 3.766 3.960 0.000 0.000 0.686 106 G C -0.847 174.070 174.900 0.029 0.000 1.153 106 G CA -0.587 44.522 45.100 0.016 0.000 0.853 106 G HN 0.723 nan 8.290 nan 0.000 0.582 107 N N 1.110 119.837 118.700 0.045 0.000 2.294 107 N HA 0.186 4.926 4.740 0.000 0.000 0.263 107 N C 0.689 176.353 175.510 0.256 0.000 1.281 107 N CA 0.913 53.996 53.050 0.056 0.000 0.846 107 N CB -0.051 38.528 38.487 0.153 0.000 1.061 107 N HN 0.767 nan 8.380 nan 0.000 0.478 108 F N -0.950 118.999 119.950 -0.002 0.000 3.006 108 F HA -0.325 4.202 4.527 0.000 0.000 0.289 108 F C 2.209 178.000 175.800 -0.014 0.000 0.772 108 F CA 0.295 58.290 58.000 -0.008 0.000 1.162 108 F CB -2.643 36.349 39.000 -0.013 0.000 1.382 108 F HN 0.680 nan 8.300 nan 0.000 0.406 109 c N 0.532 119.198 118.600 0.109 0.000 2.411 109 c HA -0.213 4.357 4.570 0.000 0.000 0.279 109 c C 2.625 176.740 174.090 0.042 0.000 1.288 109 c CA 1.182 57.546 56.329 0.059 0.000 1.764 109 c CB -1.243 41.282 42.510 0.025 0.000 1.974 109 c HN 0.747 nan 8.230 nan 0.000 0.498 110 N N 1.224 119.949 118.700 0.041 0.000 2.520 110 N HA -0.154 4.586 4.740 0.000 0.000 0.185 110 N C 1.429 176.981 175.510 0.070 0.000 1.068 110 N CA 1.249 54.329 53.050 0.050 0.000 0.911 110 N CB -0.749 37.750 38.487 0.019 0.000 0.961 110 N HN 0.590 nan 8.380 nan 0.000 0.446 111 E N 0.847 121.081 120.200 0.057 0.000 2.097 111 E HA -0.139 4.211 4.350 0.000 0.000 0.196 111 E C 0.644 177.208 176.600 -0.061 0.000 1.000 111 E CA 1.192 57.608 56.400 0.026 0.000 0.804 111 E CB -0.104 29.612 29.700 0.026 0.000 0.740 111 E HN 0.659 nan 8.360 nan 0.000 0.454 112 R N 0.223 120.667 120.500 -0.094 0.000 2.407 112 R HA 0.522 4.862 4.340 0.000 0.000 0.303 112 R C -0.224 175.965 176.300 -0.185 0.000 0.981 112 R CA -0.176 55.777 56.100 -0.245 0.000 0.905 112 R CB -0.100 30.086 30.300 -0.189 0.000 1.099 112 R HN 0.154 nan 8.270 nan 0.000 0.459 113 F N -1.276 118.489 119.950 -0.309 0.000 2.626 113 F HA 0.915 5.442 4.527 0.000 0.000 0.311 113 F C -0.258 175.305 175.800 -0.395 0.000 1.088 113 F CA -1.062 56.687 58.000 -0.418 0.000 0.949 113 F CB 1.767 40.231 39.000 -0.893 0.000 1.322 113 F HN 0.649 nan 8.300 nan 0.000 0.461 114 T N -0.469 114.173 114.554 0.146 0.000 2.711 114 T HA 0.322 4.672 4.350 0.000 0.000 0.302 114 T C -2.127 172.837 174.700 0.441 0.000 1.373 114 T CA -0.751 61.473 62.100 0.206 0.000 1.000 114 T CB 1.412 70.318 68.868 0.064 0.000 1.483 114 T HN 0.948 nan 8.240 nan 0.000 0.499 115 H N 0.318 119.530 119.070 0.237 0.000 2.492 115 H HA 0.857 5.413 4.556 0.000 0.000 0.345 115 H C -1.119 174.281 175.328 0.122 0.000 1.136 115 H CA -1.064 55.116 56.048 0.219 0.000 1.202 115 H CB 0.892 30.792 29.762 0.230 0.000 1.524 115 H HN 0.399 nan 8.280 nan 0.000 0.506 116 L N 4.425 125.460 121.223 -0.313 0.000 2.357 116 L HA 0.842 5.182 4.340 0.000 0.000 0.244 116 L C -2.696 173.949 176.870 -0.374 0.000 1.115 116 L CA -1.417 53.243 54.840 -0.300 0.000 0.919 116 L CB 1.840 43.856 42.059 -0.072 0.000 1.532 116 L HN 0.669 nan 8.230 nan 0.000 0.416 117 P HA 0.810 nan 4.420 nan 0.000 0.303 117 P C -1.643 175.633 177.300 -0.041 0.000 1.354 117 P CA 0.535 63.572 63.100 -0.106 0.000 1.092 117 P CB 2.716 34.363 31.700 -0.089 0.000 1.517 118 E N 0.000 120.189 120.200 -0.018 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 118 E CB 0.000 29.706 29.700 0.010 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440