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 1hro_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAPPGDPVEG KHLFHTICIT CHTDIKGANK VGPSLYGVVG RHSGIEPGYN DATA SEQUENCE YSEANIKSGI VWTPDVLFKY IEHPQKIVPG TKMGYPGQPD PQKRADIIAY DATA SEQUENCE LETLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.548 174.600 -0.087 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 3 A N 0.854 123.598 122.820 -0.127 0.000 2.280 3 A HA 0.801 5.121 4.320 -0.000 0.000 0.268 3 A C -2.348 175.049 177.584 -0.312 0.000 1.111 3 A CA -0.863 50.992 52.037 -0.304 0.000 0.814 3 A CB -1.163 17.638 19.000 -0.332 0.000 1.093 3 A HN 0.616 nan 8.150 nan 0.000 0.498 4 P HA 0.269 nan 4.420 nan 0.000 0.269 4 P C -2.592 174.614 177.300 -0.157 0.000 1.209 4 P CA -0.858 62.065 63.100 -0.296 0.000 0.776 4 P CB -0.664 30.837 31.700 -0.332 0.000 0.876 5 P HA 0.203 nan 4.420 nan 0.000 0.266 5 P C 0.235 177.533 177.300 -0.003 0.000 1.215 5 P CA 0.428 63.507 63.100 -0.035 0.000 0.763 5 P CB 0.396 32.082 31.700 -0.023 0.000 0.806 6 G N 1.463 110.272 108.800 0.016 0.000 2.735 6 G HA2 0.468 4.428 3.960 -0.000 0.000 0.301 6 G HA3 0.468 4.428 3.960 -0.000 0.000 0.301 6 G C -1.437 173.492 174.900 0.047 0.000 1.279 6 G CA -0.401 44.726 45.100 0.045 0.000 1.019 6 G HN 0.397 nan 8.290 nan 0.000 0.497 7 D N -0.283 120.154 120.400 0.062 0.000 2.453 7 D HA 0.406 5.046 4.640 -0.000 0.000 0.238 7 D C -1.485 174.866 176.300 0.085 0.000 1.088 7 D CA -2.314 51.723 54.000 0.062 0.000 0.854 7 D CB 2.250 43.083 40.800 0.054 0.000 1.076 7 D HN -0.038 nan 8.370 nan 0.000 0.533 8 P HA -0.111 nan 4.420 nan 0.000 0.222 8 P C 1.492 178.865 177.300 0.121 0.000 1.147 8 P CA 0.335 63.534 63.100 0.165 0.000 0.790 8 P CB 0.530 32.332 31.700 0.169 0.000 0.780 9 V N 0.601 120.555 119.914 0.066 0.000 2.283 9 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 9 V C 2.705 178.811 176.094 0.021 0.000 1.039 9 V CA 2.166 64.480 62.300 0.023 0.000 1.016 9 V CB -1.135 30.702 31.823 0.023 0.000 0.650 9 V HN 0.128 nan 8.190 nan 0.000 0.449 10 E N 0.954 121.188 120.200 0.056 0.000 2.106 10 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 10 E C 2.157 178.801 176.600 0.072 0.000 0.984 10 E CA 1.411 57.871 56.400 0.099 0.000 0.806 10 E CB -0.754 29.004 29.700 0.097 0.000 0.750 10 E HN 0.448 nan 8.360 nan 0.000 0.458 11 G N 0.918 109.755 108.800 0.062 0.000 2.442 11 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 11 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 11 G C 1.638 176.507 174.900 -0.053 0.000 1.141 11 G CA 1.054 46.207 45.100 0.088 0.000 0.763 11 G HN 0.359 nan 8.290 nan 0.000 0.554 12 K N -0.231 119.951 120.400 -0.364 0.000 2.097 12 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 12 K C 2.118 178.657 176.600 -0.102 0.000 1.050 12 K CA 1.265 57.082 56.287 -0.784 0.000 0.938 12 K CB -0.397 31.630 32.500 -0.789 0.000 0.718 12 K HN 0.569 nan 8.250 nan 0.000 0.442 13 H N 0.295 119.301 119.070 -0.106 0.000 2.357 13 H HA -0.087 4.469 4.556 0.000 0.000 0.301 13 H C 1.963 177.314 175.328 0.038 0.000 1.082 13 H CA 1.493 57.532 56.048 -0.014 0.000 1.342 13 H CB 0.133 29.881 29.762 -0.022 0.000 1.389 13 H HN 0.178 nan 8.280 nan 0.000 0.511 14 L N -0.304 120.804 121.223 -0.191 0.000 2.072 14 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 14 L C 2.558 179.365 176.870 -0.105 0.000 1.079 14 L CA 0.858 55.562 54.840 -0.226 0.000 0.752 14 L CB -0.547 41.436 42.059 -0.126 0.000 0.906 14 L HN 0.219 nan 8.230 nan 0.000 0.436 15 F N 0.289 120.162 119.950 -0.128 0.000 2.091 15 F HA -0.288 4.239 4.527 -0.000 0.000 0.299 15 F C 2.555 178.228 175.800 -0.211 0.000 1.103 15 F CA 1.727 59.644 58.000 -0.137 0.000 1.228 15 F CB -0.202 38.757 39.000 -0.068 0.000 0.984 15 F HN 0.150 nan 8.300 nan 0.000 0.477 16 H N -1.007 118.157 119.070 0.157 0.000 2.543 16 H HA 0.084 4.640 4.556 0.000 0.000 0.269 16 H C 1.564 176.902 175.328 0.016 0.000 1.005 16 H CA 1.319 57.438 56.048 0.119 0.000 1.146 16 H CB -0.218 29.626 29.762 0.136 0.000 1.353 16 H HN 0.396 nan 8.280 nan 0.000 0.595 17 T N -3.646 110.904 114.554 -0.006 0.000 2.986 17 T HA 0.246 4.596 4.350 -0.000 0.000 0.264 17 T C 1.530 176.166 174.700 -0.108 0.000 0.964 17 T CA -0.120 61.955 62.100 -0.043 0.000 0.895 17 T CB 0.255 69.069 68.868 -0.089 0.000 1.163 17 T HN 0.114 nan 8.240 nan 0.000 0.517 18 I N -0.109 120.342 120.570 -0.199 0.000 3.620 18 I HA 0.175 4.345 4.170 -0.000 0.000 0.255 18 I C 1.922 177.811 176.117 -0.381 0.000 1.124 18 I CA -0.162 60.984 61.300 -0.255 0.000 1.526 18 I CB -0.188 37.641 38.000 -0.284 0.000 1.681 18 I HN 0.133 nan 8.210 nan 0.000 0.420 19 C N 1.390 120.340 119.300 -0.583 0.000 2.425 19 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 19 C C 2.652 177.289 174.990 -0.589 0.000 1.280 19 C CA 0.359 58.937 59.018 -0.733 0.000 1.744 19 C CB -0.776 26.151 27.740 -1.356 0.000 1.989 19 C HN 0.507 nan 8.230 nan 0.000 0.491 20 I N 1.526 121.741 120.570 -0.591 0.000 2.657 20 I HA -0.159 4.011 4.170 -0.000 0.000 0.261 20 I C 2.198 178.224 176.117 -0.151 0.000 1.212 20 I CA 1.517 62.645 61.300 -0.286 0.000 1.453 20 I CB -0.540 37.362 38.000 -0.162 0.000 1.092 20 I HN 0.285 nan 8.210 nan 0.000 0.452 21 T N -1.165 113.284 114.554 -0.174 0.000 2.915 21 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 21 T C 1.717 176.336 174.700 -0.135 0.000 1.071 21 T CA 1.697 63.726 62.100 -0.118 0.000 1.132 21 T CB -0.272 68.532 68.868 -0.106 0.000 0.878 21 T HN 0.463 nan 8.240 nan 0.000 0.479 22 C N -0.893 118.279 119.300 -0.214 0.000 3.637 22 C HA 0.325 4.785 4.460 -0.000 0.000 0.439 22 C C 0.725 175.444 174.990 -0.451 0.000 1.443 22 C CA -0.621 58.204 59.018 -0.321 0.000 2.037 22 C CB 0.022 27.505 27.740 -0.428 0.000 2.957 22 C HN 0.504 nan 8.230 nan 0.000 0.669 23 H N 0.412 119.390 119.070 -0.153 0.000 2.797 23 H HA 0.558 5.114 4.556 -0.000 0.000 0.362 23 H C -0.209 175.133 175.328 0.024 0.000 1.183 23 H CA 0.370 56.365 56.048 -0.087 0.000 1.197 23 H CB 1.705 31.394 29.762 -0.121 0.000 1.835 23 H HN 0.271 nan 8.280 nan 0.000 0.567 24 T N -1.955 112.772 114.554 0.288 0.000 2.916 24 T HA 0.199 4.549 4.350 -0.000 0.000 0.292 24 T C 0.021 174.910 174.700 0.316 0.000 1.064 24 T CA -0.880 61.392 62.100 0.287 0.000 1.011 24 T CB 1.682 70.648 68.868 0.163 0.000 1.152 24 T HN 0.598 nan 8.240 nan 0.000 0.510 25 D N 0.438 120.944 120.400 0.177 0.000 2.462 25 D HA 0.236 4.876 4.640 -0.000 0.000 0.221 25 D C 0.214 176.586 176.300 0.119 0.000 1.173 25 D CA -0.339 53.651 54.000 -0.018 0.000 0.831 25 D CB -0.320 40.273 40.800 -0.346 0.000 1.001 25 D HN 0.617 nan 8.370 nan 0.000 0.499 26 I N 0.578 121.209 120.570 0.102 0.000 2.392 26 I HA 0.156 4.326 4.170 -0.000 0.000 0.295 26 I C 0.644 176.728 176.117 -0.055 0.000 0.985 26 I CA -1.168 60.130 61.300 -0.003 0.000 1.221 26 I CB 1.724 39.725 38.000 0.002 0.000 1.366 26 I HN -0.244 nan 8.210 nan 0.000 0.467 27 K N 4.538 124.735 120.400 -0.337 0.000 2.453 27 K HA 0.104 4.424 4.320 -0.000 0.000 0.280 27 K C 1.084 177.630 176.600 -0.091 0.000 1.045 27 K CA 1.094 57.203 56.287 -0.297 0.000 1.059 27 K CB 0.161 32.279 32.500 -0.637 0.000 0.901 27 K HN 0.948 nan 8.250 nan 0.000 0.475 28 G N 2.288 111.094 108.800 0.009 0.000 2.212 28 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.266 28 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.266 28 G C 0.080 175.007 174.900 0.044 0.000 0.978 28 G CA 0.293 45.413 45.100 0.034 0.000 0.632 28 G HN 0.889 nan 8.290 nan 0.000 0.537 29 A N 0.570 123.413 122.820 0.037 0.000 2.310 29 A HA 0.635 4.955 4.320 -0.000 0.000 0.300 29 A C 0.164 177.791 177.584 0.071 0.000 1.269 29 A CA -0.321 51.745 52.037 0.048 0.000 0.909 29 A CB 0.203 19.226 19.000 0.038 0.000 1.144 29 A HN 0.308 nan 8.150 nan 0.000 0.540 30 N N 2.336 121.085 118.700 0.080 0.000 2.405 30 N HA 0.449 5.189 4.740 -0.000 0.000 0.299 30 N C 0.052 175.616 175.510 0.090 0.000 1.075 30 N CA -0.300 52.813 53.050 0.106 0.000 0.884 30 N CB 2.033 40.631 38.487 0.185 0.000 1.194 30 N HN 0.688 nan 8.380 nan 0.000 0.491 31 K N 0.299 120.744 120.400 0.075 0.000 2.673 31 K HA 0.369 4.689 4.320 -0.000 0.000 0.299 31 K C 1.202 177.835 176.600 0.055 0.000 0.969 31 K CA -0.574 55.735 56.287 0.038 0.000 1.151 31 K CB -0.281 32.218 32.500 -0.002 0.000 3.456 31 K HN -0.029 nan 8.250 nan 0.000 1.144 32 V N 1.279 121.183 119.914 -0.016 0.000 2.453 32 V HA -0.042 4.078 4.120 -0.000 0.000 0.247 32 V C 1.043 177.158 176.094 0.036 0.000 1.048 32 V CA 1.662 63.957 62.300 -0.009 0.000 1.049 32 V CB -0.170 31.606 31.823 -0.078 0.000 0.672 32 V HN 0.648 nan 8.190 nan 0.000 0.457 33 G N -0.197 108.496 108.800 -0.179 0.000 2.511 33 G HA2 0.621 4.581 3.960 -0.000 0.000 0.318 33 G HA3 0.621 4.581 3.960 -0.000 0.000 0.318 33 G C -3.040 171.646 174.900 -0.356 0.000 1.210 33 G CA -1.370 43.494 45.100 -0.393 0.000 0.969 33 G HN 0.078 nan 8.290 nan 0.000 0.484 34 P HA 0.200 nan 4.420 nan 0.000 0.274 34 P C 0.291 177.570 177.300 -0.035 0.000 1.237 34 P CA -0.284 62.509 63.100 -0.512 0.000 0.793 34 P CB 1.276 32.534 31.700 -0.737 0.000 0.977 35 S N 1.076 116.792 115.700 0.026 0.000 2.552 35 S HA 0.043 4.513 4.470 -0.000 0.000 0.289 35 S C 1.211 175.853 174.600 0.069 0.000 1.304 35 S CA -0.316 57.943 58.200 0.098 0.000 1.063 35 S CB -0.676 62.590 63.200 0.110 0.000 0.848 35 S HN 0.320 nan 8.310 nan 0.000 0.499 36 L N 4.159 125.430 121.223 0.080 0.000 2.592 36 L HA 0.186 4.526 4.340 -0.000 0.000 0.227 36 L C 0.444 177.281 176.870 -0.054 0.000 1.127 36 L CA -0.165 54.661 54.840 -0.023 0.000 0.884 36 L CB -0.390 41.674 42.059 0.008 0.000 1.065 36 L HN 0.737 nan 8.230 nan 0.000 0.457 37 Y N 1.337 121.588 120.300 -0.083 0.000 2.632 37 Y HA 0.257 4.807 4.550 0.000 0.000 0.329 37 Y C 1.395 177.252 175.900 -0.072 0.000 1.174 37 Y CA 0.525 58.562 58.100 -0.106 0.000 1.469 37 Y CB 0.626 39.044 38.460 -0.069 0.000 1.242 37 Y HN 0.236 nan 8.280 nan 0.000 0.540 38 G N 4.012 112.428 108.800 -0.640 0.000 2.203 38 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 38 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 38 G C 0.773 175.591 174.900 -0.138 0.000 1.012 38 G CA 0.548 45.435 45.100 -0.355 0.000 0.749 38 G HN 0.929 nan 8.290 nan 0.000 0.512 39 V N -0.302 119.523 119.914 -0.148 0.000 2.548 39 V HA 0.051 4.171 4.120 -0.000 0.000 0.249 39 V C 1.817 177.906 176.094 -0.010 0.000 1.055 39 V CA 1.605 63.858 62.300 -0.077 0.000 1.065 39 V CB 0.061 31.781 31.823 -0.172 0.000 0.681 39 V HN 0.465 nan 8.190 nan 0.000 0.462 40 V N 2.331 122.210 119.914 -0.057 0.000 2.434 40 V HA 0.468 4.588 4.120 -0.000 0.000 0.281 40 V C 1.532 177.639 176.094 0.022 0.000 1.005 40 V CA 1.042 63.337 62.300 -0.008 0.000 1.089 40 V CB -0.581 31.210 31.823 -0.053 0.000 0.978 40 V HN 0.734 nan 8.190 nan 0.000 0.474 41 G N 4.206 113.052 108.800 0.076 0.000 2.213 41 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 41 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 41 G C 0.502 175.445 174.900 0.072 0.000 0.991 41 G CA 0.274 45.405 45.100 0.052 0.000 0.629 41 G HN 0.709 nan 8.290 nan 0.000 0.517 42 R N 0.774 121.345 120.500 0.118 0.000 2.641 42 R HA 0.409 4.749 4.340 -0.000 0.000 0.269 42 R C 0.302 176.688 176.300 0.144 0.000 1.074 42 R CA -0.551 55.636 56.100 0.145 0.000 1.133 42 R CB 0.199 30.605 30.300 0.177 0.000 1.029 42 R HN 0.337 nan 8.270 nan 0.000 0.488 43 H N 1.371 120.450 119.070 0.016 0.000 2.582 43 H HA 0.064 4.620 4.556 -0.000 0.000 0.345 43 H C -0.284 175.008 175.328 -0.060 0.000 1.104 43 H CA 0.148 56.142 56.048 -0.090 0.000 1.390 43 H CB 0.988 30.700 29.762 -0.084 0.000 1.461 43 H HN 0.771 nan 8.280 nan 0.000 0.551 44 S N 1.801 117.315 115.700 -0.311 0.000 2.576 44 S HA 0.143 4.613 4.470 -0.000 0.000 0.272 44 S C 1.233 175.779 174.600 -0.090 0.000 1.352 44 S CA -0.016 58.150 58.200 -0.057 0.000 1.021 44 S CB 0.507 63.552 63.200 -0.259 0.000 0.887 44 S HN 0.953 nan 8.310 nan 0.000 0.542 45 G N 0.734 109.208 108.800 -0.542 0.000 2.283 45 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.280 45 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.280 45 G C 0.267 174.753 174.900 -0.690 0.000 1.029 45 G CA 0.648 44.873 45.100 -1.458 0.000 0.840 45 G HN 1.593 nan 8.290 nan 0.000 0.505 46 I N -3.631 116.821 120.570 -0.196 0.000 4.154 46 I HA 0.560 4.730 4.170 -0.000 0.000 0.334 46 I C 0.589 176.845 176.117 0.231 0.000 1.371 46 I CA -0.378 60.954 61.300 0.053 0.000 1.110 46 I CB 0.512 38.537 38.000 0.040 0.000 1.085 46 I HN -0.000 nan 8.210 nan 0.000 0.398 47 E N 4.654 125.108 120.200 0.423 0.000 2.406 47 E HA 0.190 4.540 4.350 -0.000 0.000 0.258 47 E C -2.138 174.665 176.600 0.338 0.000 1.043 47 E CA -1.967 54.646 56.400 0.355 0.000 0.929 47 E CB 0.319 30.196 29.700 0.296 0.000 0.969 47 E HN 0.215 nan 8.360 nan 0.000 0.462 48 P HA -0.007 nan 4.420 nan 0.000 0.261 48 P C 0.691 178.090 177.300 0.164 0.000 1.173 48 P CA 1.096 64.296 63.100 0.167 0.000 0.760 48 P CB 0.679 32.445 31.700 0.110 0.000 0.783 49 G N 1.834 110.718 108.800 0.141 0.000 2.212 49 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.266 49 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.266 49 G C -0.044 174.902 174.900 0.078 0.000 0.978 49 G CA 0.182 45.338 45.100 0.094 0.000 0.632 49 G HN 0.617 nan 8.290 nan 0.000 0.537 50 Y N 1.822 122.139 120.300 0.028 0.000 2.319 50 Y HA 0.478 5.027 4.550 -0.000 0.000 0.328 50 Y C 0.611 176.453 175.900 -0.098 0.000 1.133 50 Y CA -0.537 57.502 58.100 -0.102 0.000 1.265 50 Y CB 0.648 38.932 38.460 -0.293 0.000 1.218 50 Y HN 0.164 nan 8.280 nan 0.000 0.508 51 N N 6.311 124.243 118.700 -1.280 0.000 2.719 51 N HA 0.049 4.789 4.740 -0.000 0.000 0.243 51 N C -1.274 173.861 175.510 -0.625 0.000 1.104 51 N CA -0.215 52.413 53.050 -0.703 0.000 0.981 51 N CB 0.005 38.200 38.487 -0.486 0.000 1.290 51 N HN 0.573 nan 8.380 nan 0.000 0.513 52 Y N 0.861 121.163 120.300 0.005 0.000 2.330 52 Y HA -0.016 4.534 4.550 0.000 0.000 0.341 52 Y C 1.527 177.516 175.900 0.149 0.000 1.278 52 Y CA -0.087 58.195 58.100 0.304 0.000 1.453 52 Y CB 0.669 39.308 38.460 0.299 0.000 1.342 52 Y HN 0.386 nan 8.280 nan 0.000 0.590 53 S N 0.007 115.926 115.700 0.366 0.000 2.632 53 S HA 0.164 4.634 4.470 -0.000 0.000 0.267 53 S C 0.665 175.383 174.600 0.198 0.000 1.276 53 S CA -0.642 57.692 58.200 0.223 0.000 0.998 53 S CB 1.203 64.522 63.200 0.199 0.000 0.953 53 S HN 0.656 nan 8.310 nan 0.000 0.547 54 E N 1.421 121.700 120.200 0.131 0.000 2.077 54 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 54 E C 2.225 178.881 176.600 0.093 0.000 0.989 54 E CA 1.488 57.947 56.400 0.097 0.000 0.800 54 E CB -0.740 29.003 29.700 0.072 0.000 0.746 54 E HN 0.750 nan 8.360 nan 0.000 0.452 55 A N 1.679 124.563 122.820 0.106 0.000 1.858 55 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 55 A C 2.178 179.824 177.584 0.102 0.000 1.190 55 A CA 1.800 53.896 52.037 0.099 0.000 0.617 55 A CB -0.768 18.298 19.000 0.110 0.000 0.827 55 A HN 0.272 nan 8.150 nan 0.000 0.443 56 N N 0.394 119.188 118.700 0.157 0.000 2.084 56 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 56 N C 1.722 177.258 175.510 0.043 0.000 1.030 56 N CA 1.958 55.100 53.050 0.154 0.000 0.849 56 N CB -0.327 38.355 38.487 0.325 0.000 1.012 56 N HN 0.524 nan 8.380 nan 0.000 0.423 57 I N 0.937 121.537 120.570 0.050 0.000 2.142 57 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 57 I C 2.218 178.336 176.117 0.001 0.000 1.078 57 I CA 1.247 62.540 61.300 -0.011 0.000 1.343 57 I CB -0.138 37.879 38.000 0.027 0.000 1.046 57 I HN 0.048 nan 8.210 nan 0.000 0.405 58 K N 0.723 121.134 120.400 0.019 0.000 2.283 58 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 58 K C 2.197 178.793 176.600 -0.007 0.000 1.048 58 K CA 1.302 57.596 56.287 0.012 0.000 0.948 58 K CB -0.196 32.316 32.500 0.020 0.000 0.742 58 K HN 0.436 nan 8.250 nan 0.000 0.458 59 S N 0.173 115.858 115.700 -0.025 0.000 2.368 59 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 59 S C 1.779 176.309 174.600 -0.116 0.000 1.044 59 S CA 1.391 59.547 58.200 -0.075 0.000 1.062 59 S CB -0.989 62.140 63.200 -0.120 0.000 0.931 59 S HN 0.455 nan 8.310 nan 0.000 0.440 60 G N 0.673 109.394 108.800 -0.131 0.000 2.132 60 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.228 60 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.228 60 G C -0.070 174.606 174.900 -0.372 0.000 1.000 60 G CA 0.171 45.191 45.100 -0.134 0.000 0.693 60 G HN 0.643 nan 8.290 nan 0.000 0.515 61 I N -0.027 120.201 120.570 -0.570 0.000 2.612 61 I HA 0.552 4.722 4.170 -0.000 0.000 0.295 61 I C 0.543 176.028 176.117 -1.053 0.000 1.011 61 I CA -0.870 59.964 61.300 -0.777 0.000 1.326 61 I CB 1.796 39.170 38.000 -1.044 0.000 1.427 61 I HN -0.084 nan 8.210 nan 0.000 0.537 62 V N 4.326 123.742 119.914 -0.829 0.000 2.487 62 V HA 0.192 4.312 4.120 -0.000 0.000 0.298 62 V C -0.935 174.873 176.094 -0.478 0.000 1.028 62 V CA -0.707 61.222 62.300 -0.618 0.000 0.860 62 V CB 1.607 33.237 31.823 -0.320 0.000 0.991 62 V HN 0.671 nan 8.190 nan 0.000 0.427 63 W N 4.218 125.432 121.300 -0.144 0.000 1.371 63 W HA 0.253 4.913 4.660 0.000 0.000 0.482 63 W C 1.260 177.741 176.519 -0.065 0.000 0.640 63 W CA -0.561 56.719 57.345 -0.109 0.000 2.164 63 W CB 0.041 29.431 29.460 -0.116 0.000 1.613 63 W HN 0.673 nan 8.180 nan 0.000 0.212 64 T N -2.046 112.585 114.554 0.129 0.000 2.849 64 T HA 0.194 4.544 4.350 -0.000 0.000 0.284 64 T C -1.490 173.288 174.700 0.130 0.000 1.004 64 T CA -1.676 60.479 62.100 0.091 0.000 1.021 64 T CB 1.490 70.378 68.868 0.033 0.000 1.013 64 T HN -0.131 nan 8.240 nan 0.000 0.527 65 P HA -0.140 nan 4.420 nan 0.000 0.216 65 P C 1.425 178.802 177.300 0.128 0.000 1.150 65 P CA 1.284 64.439 63.100 0.091 0.000 0.843 65 P CB -0.076 31.642 31.700 0.031 0.000 0.787 66 D N -0.609 119.849 120.400 0.096 0.000 2.117 66 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 66 D C 1.832 178.257 176.300 0.209 0.000 0.987 66 D CA 1.193 55.263 54.000 0.118 0.000 0.829 66 D CB -1.105 39.731 40.800 0.061 0.000 0.961 66 D HN 0.057 nan 8.370 nan 0.000 0.460 67 V N 1.133 121.162 119.914 0.192 0.000 2.323 67 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 67 V C 2.916 179.244 176.094 0.391 0.000 1.041 67 V CA 0.925 63.367 62.300 0.237 0.000 1.025 67 V CB -0.599 31.301 31.823 0.129 0.000 0.656 67 V HN 0.141 nan 8.190 nan 0.000 0.451 68 L N -1.101 120.368 121.223 0.409 0.000 2.081 68 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 68 L C 2.375 179.450 176.870 0.341 0.000 1.080 68 L CA 1.898 56.963 54.840 0.376 0.000 0.754 68 L CB -0.569 41.624 42.059 0.224 0.000 0.893 68 L HN 0.349 nan 8.230 nan 0.000 0.433 69 F N 0.814 120.855 119.950 0.153 0.000 2.126 69 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 69 F C 2.444 178.309 175.800 0.108 0.000 1.096 69 F CA 1.657 59.719 58.000 0.103 0.000 1.255 69 F CB -0.087 38.957 39.000 0.073 0.000 0.997 69 F HN -0.069 nan 8.300 nan 0.000 0.479 70 K N -1.318 119.210 120.400 0.212 0.000 2.076 70 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 70 K C 2.030 178.707 176.600 0.128 0.000 1.051 70 K CA 1.471 57.830 56.287 0.121 0.000 0.949 70 K CB -0.903 31.713 32.500 0.194 0.000 0.726 70 K HN 0.346 nan 8.250 nan 0.000 0.443 71 Y N 2.348 122.726 120.300 0.131 0.000 2.145 71 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 71 Y C 1.947 177.888 175.900 0.068 0.000 1.145 71 Y CA 1.254 59.449 58.100 0.159 0.000 1.148 71 Y CB -0.315 38.334 38.460 0.315 0.000 0.981 71 Y HN -0.088 nan 8.280 nan 0.000 0.507 72 I N 0.294 120.833 120.570 -0.053 0.000 2.423 72 I HA -0.282 3.888 4.170 -0.000 0.000 0.254 72 I C 2.506 178.515 176.117 -0.180 0.000 1.151 72 I CA 1.816 63.037 61.300 -0.131 0.000 1.421 72 I CB -0.409 37.574 38.000 -0.029 0.000 1.079 72 I HN 0.423 nan 8.210 nan 0.000 0.431 73 E N 0.456 120.489 120.200 -0.278 0.000 2.033 73 E HA -0.134 4.216 4.350 -0.000 0.000 0.189 73 E C 0.206 176.429 176.600 -0.629 0.000 0.979 73 E CA 0.975 57.091 56.400 -0.472 0.000 0.802 73 E CB 0.335 29.725 29.700 -0.516 0.000 0.763 73 E HN 0.463 nan 8.360 nan 0.000 0.449 74 H N -0.756 118.225 119.070 -0.149 0.000 2.808 74 H HA 0.181 4.737 4.556 0.000 0.000 0.268 74 H C -2.146 173.102 175.328 -0.135 0.000 1.306 74 H CA -1.719 54.250 56.048 -0.133 0.000 1.565 74 H CB 1.568 31.286 29.762 -0.073 0.000 1.632 74 H HN 0.152 nan 8.280 nan 0.000 0.525 75 P HA -0.176 nan 4.420 nan 0.000 0.216 75 P C 1.661 179.011 177.300 0.084 0.000 1.153 75 P CA 1.203 64.133 63.100 -0.282 0.000 0.858 75 P CB 0.590 32.009 31.700 -0.467 0.000 0.789 76 Q N -0.267 119.577 119.800 0.072 0.000 2.291 76 Q HA -0.116 4.224 4.340 -0.000 0.000 0.205 76 Q C 1.958 178.016 176.000 0.098 0.000 0.970 76 Q CA 1.233 57.093 55.803 0.095 0.000 0.876 76 Q CB -0.386 28.382 28.738 0.050 0.000 0.935 76 Q HN 0.402 nan 8.270 nan 0.000 0.455 77 K N -0.125 120.335 120.400 0.100 0.000 2.155 77 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 77 K C 1.926 178.601 176.600 0.126 0.000 1.052 77 K CA 0.623 56.960 56.287 0.083 0.000 0.948 77 K CB 0.227 32.763 32.500 0.060 0.000 0.728 77 K HN 0.105 nan 8.250 nan 0.000 0.448 78 I N 0.119 120.816 120.570 0.212 0.000 2.585 78 I HA -0.049 4.121 4.170 -0.000 0.000 0.254 78 I C 0.676 176.927 176.117 0.224 0.000 1.129 78 I CA 0.933 62.383 61.300 0.250 0.000 1.455 78 I CB 0.297 38.541 38.000 0.407 0.000 1.111 78 I HN -0.221 nan 8.210 nan 0.000 0.433 79 V N 3.759 123.854 119.914 0.302 0.000 2.320 79 V HA 0.246 4.366 4.120 -0.000 0.000 0.257 79 V C -2.464 173.747 176.094 0.194 0.000 0.996 79 V CA -1.449 60.995 62.300 0.241 0.000 0.928 79 V CB 0.671 32.693 31.823 0.332 0.000 1.169 79 V HN 0.040 nan 8.190 nan 0.000 0.475 80 P HA 0.163 nan 4.420 nan 0.000 0.258 80 P C 1.138 178.495 177.300 0.095 0.000 1.187 80 P CA 1.619 64.776 63.100 0.095 0.000 0.767 80 P CB 0.421 32.159 31.700 0.063 0.000 0.770 81 G N 1.518 110.374 108.800 0.094 0.000 2.176 81 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 81 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 81 G C 0.454 175.425 174.900 0.119 0.000 0.986 81 G CA 0.121 45.276 45.100 0.091 0.000 0.643 81 G HN 0.775 nan 8.290 nan 0.000 0.522 82 T N 0.397 115.046 114.554 0.159 0.000 2.903 82 T HA 0.397 4.747 4.350 -0.000 0.000 0.314 82 T C 1.707 176.508 174.700 0.168 0.000 1.078 82 T CA 1.103 63.325 62.100 0.203 0.000 1.114 82 T CB 0.478 69.526 68.868 0.301 0.000 0.987 82 T HN 0.652 nan 8.240 nan 0.000 0.548 83 K N 3.696 124.202 120.400 0.177 0.000 2.417 83 K HA 0.198 4.518 4.320 -0.000 0.000 0.196 83 K C 0.853 177.531 176.600 0.131 0.000 1.023 83 K CA -0.168 56.200 56.287 0.135 0.000 1.122 83 K CB -0.058 32.514 32.500 0.120 0.000 0.850 83 K HN 0.601 nan 8.250 nan 0.000 0.521 84 M N 1.782 121.484 119.600 0.170 0.000 2.266 84 M HA 0.166 4.646 4.480 -0.000 0.000 0.340 84 M C 0.725 177.093 176.300 0.114 0.000 1.486 84 M CA 0.129 55.521 55.300 0.153 0.000 1.209 84 M CB 1.106 33.848 32.600 0.236 0.000 1.714 84 M HN 0.280 nan 8.290 nan 0.000 0.459 85 G N 4.030 112.881 108.800 0.085 0.000 2.559 85 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 85 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 85 G C 0.175 175.120 174.900 0.075 0.000 1.126 85 G CA -0.121 45.017 45.100 0.063 0.000 0.778 85 G HN 0.790 nan 8.290 nan 0.000 0.543 86 Y N 2.789 123.059 120.300 -0.050 0.000 2.745 86 Y HA 0.155 4.705 4.550 -0.000 0.000 0.335 86 Y C -0.829 175.020 175.900 -0.085 0.000 1.212 86 Y CA -2.637 55.416 58.100 -0.077 0.000 1.535 86 Y CB 1.181 39.580 38.460 -0.102 0.000 1.220 86 Y HN 0.020 nan 8.280 nan 0.000 0.531 87 P HA 0.058 nan 4.420 nan 0.000 0.221 87 P C 0.101 177.089 177.300 -0.520 0.000 1.145 87 P CA 1.693 64.559 63.100 -0.391 0.000 0.795 87 P CB 0.102 31.615 31.700 -0.313 0.000 0.775 88 G N -0.876 107.286 108.800 -1.063 0.000 2.406 88 G HA2 0.102 4.062 3.960 -0.000 0.000 0.680 88 G HA3 0.102 4.062 3.960 -0.000 0.000 0.680 88 G C -1.789 172.720 174.900 -0.652 0.000 1.338 88 G CA -0.851 43.812 45.100 -0.728 0.000 0.941 88 G HN 0.262 nan 8.290 nan 0.000 0.633 89 Q N 1.011 120.667 119.800 -0.240 0.000 2.400 89 Q HA 0.641 4.980 4.340 -0.000 0.000 0.255 89 Q C -1.188 174.697 176.000 -0.191 0.000 1.008 89 Q CA -1.950 53.792 55.803 -0.101 0.000 0.841 89 Q CB 1.806 30.589 28.738 0.075 0.000 1.220 89 Q HN 0.276 nan 8.270 nan 0.000 0.474 90 P HA -0.048 nan 4.420 nan 0.000 0.222 90 P C -0.242 176.988 177.300 -0.117 0.000 1.153 90 P CA 0.532 63.534 63.100 -0.162 0.000 0.798 90 P CB 0.288 31.919 31.700 -0.115 0.000 0.796 91 D N 1.012 121.365 120.400 -0.078 0.000 2.317 91 D HA 0.059 4.699 4.640 -0.000 0.000 0.252 91 D C -1.418 174.858 176.300 -0.040 0.000 1.174 91 D CA -2.096 51.881 54.000 -0.039 0.000 0.866 91 D CB 1.523 42.317 40.800 -0.010 0.000 1.127 91 D HN 0.024 nan 8.370 nan 0.000 0.467 92 P HA -0.125 nan 4.420 nan 0.000 0.221 92 P C 1.110 178.538 177.300 0.213 0.000 1.150 92 P CA 0.826 63.963 63.100 0.062 0.000 0.800 92 P CB 0.529 32.329 31.700 0.167 0.000 0.787 93 Q N 0.707 120.584 119.800 0.129 0.000 2.187 93 Q HA -0.040 4.299 4.340 -0.000 0.000 0.199 93 Q C 2.095 178.159 176.000 0.107 0.000 0.957 93 Q CA 1.560 57.435 55.803 0.121 0.000 0.857 93 Q CB -0.454 28.331 28.738 0.078 0.000 0.929 93 Q HN 0.117 nan 8.270 nan 0.000 0.453 94 K N -0.475 119.968 120.400 0.072 0.000 2.155 94 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 94 K C 2.093 178.737 176.600 0.072 0.000 1.052 94 K CA 0.920 57.238 56.287 0.052 0.000 0.948 94 K CB 0.068 32.578 32.500 0.016 0.000 0.728 94 K HN 0.152 nan 8.250 nan 0.000 0.448 95 R N 0.494 121.042 120.500 0.080 0.000 2.075 95 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 95 R C 2.385 178.845 176.300 0.268 0.000 1.126 95 R CA 1.182 57.345 56.100 0.105 0.000 0.963 95 R CB -0.361 29.882 30.300 -0.095 0.000 0.858 95 R HN 0.123 nan 8.270 nan 0.000 0.435 96 A N 1.711 124.742 122.820 0.351 0.000 1.933 96 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 96 A C 1.452 179.122 177.584 0.143 0.000 1.175 96 A CA 1.712 53.889 52.037 0.234 0.000 0.628 96 A CB -0.273 18.821 19.000 0.157 0.000 0.814 96 A HN 0.155 nan 8.150 nan 0.000 0.444 97 D N -0.019 120.458 120.400 0.129 0.000 2.123 97 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 97 D C 1.813 178.197 176.300 0.140 0.000 0.976 97 D CA 0.989 55.057 54.000 0.113 0.000 0.831 97 D CB -0.336 40.519 40.800 0.092 0.000 0.974 97 D HN 0.515 nan 8.370 nan 0.000 0.469 98 I N 0.642 121.294 120.570 0.138 0.000 2.226 98 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 98 I C 2.283 178.505 176.117 0.175 0.000 1.100 98 I CA 0.770 62.173 61.300 0.171 0.000 1.374 98 I CB -0.115 37.955 38.000 0.117 0.000 1.057 98 I HN -0.063 nan 8.210 nan 0.000 0.413 99 I N 0.601 121.258 120.570 0.144 0.000 2.315 99 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 99 I C 2.746 178.905 176.117 0.070 0.000 1.117 99 I CA 1.146 62.510 61.300 0.106 0.000 1.404 99 I CB -0.433 37.647 38.000 0.132 0.000 1.071 99 I HN 0.180 nan 8.210 nan 0.000 0.419 100 A N 0.294 123.168 122.820 0.091 0.000 1.908 100 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 100 A C 2.306 179.941 177.584 0.085 0.000 1.181 100 A CA 1.767 53.846 52.037 0.071 0.000 0.627 100 A CB -1.020 18.031 19.000 0.084 0.000 0.818 100 A HN 0.528 nan 8.150 nan 0.000 0.445 101 Y N 0.463 120.767 120.300 0.007 0.000 2.242 101 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 101 Y C 1.926 177.779 175.900 -0.078 0.000 1.137 101 Y CA 1.405 59.492 58.100 -0.021 0.000 1.181 101 Y CB -0.350 38.115 38.460 0.008 0.000 0.989 101 Y HN 0.212 nan 8.280 nan 0.000 0.527 102 L N -0.025 121.082 121.223 -0.192 0.000 2.079 102 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 102 L C 2.243 178.924 176.870 -0.315 0.000 1.081 102 L CA 1.844 56.502 54.840 -0.302 0.000 0.752 102 L CB -0.556 41.434 42.059 -0.116 0.000 0.896 102 L HN 0.268 nan 8.230 nan 0.000 0.433 103 E N -0.586 119.498 120.200 -0.194 0.000 2.265 103 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 103 E C 1.982 178.461 176.600 -0.200 0.000 0.996 103 E CA 1.616 57.921 56.400 -0.160 0.000 0.832 103 E CB -0.013 29.639 29.700 -0.081 0.000 0.756 103 E HN 0.571 nan 8.360 nan 0.000 0.491 104 T N -1.376 113.024 114.554 -0.256 0.000 3.088 104 T HA 0.031 4.381 4.350 -0.000 0.000 0.259 104 T C 1.054 175.571 174.700 -0.305 0.000 1.122 104 T CA 0.062 62.026 62.100 -0.226 0.000 1.095 104 T CB -0.087 68.684 68.868 -0.161 0.000 0.930 104 T HN 0.001 nan 8.240 nan 0.000 0.508 105 L N 2.497 123.435 121.223 -0.474 0.000 2.583 105 L HA 0.426 4.766 4.340 -0.000 0.000 0.239 105 L C 0.427 176.749 176.870 -0.914 0.000 1.347 105 L CA -0.427 54.002 54.840 -0.685 0.000 1.246 105 L CB -0.653 40.955 42.059 -0.751 0.000 1.496 105 L HN 0.464 nan 8.230 nan 0.000 0.413 106 K N 0.000 120.080 120.400 -0.534 0.000 2.780 106 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 106 K CA 0.000 56.081 56.287 -0.344 0.000 0.838 106 K CB 0.000 32.363 32.500 -0.228 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543