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 1i2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDASTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 c N 1.229 119.809 118.600 -0.034 0.000 2.388 2 c HA 0.510 5.091 4.570 0.018 0.000 0.362 2 c C 1.131 175.179 174.090 -0.071 0.000 1.266 2 c CA -0.340 55.971 56.329 -0.029 0.000 2.028 2 c CB 0.446 42.943 42.510 -0.021 0.000 2.440 2 c HN 0.866 nan 8.230 nan 0.000 0.547 3 D N -0.031 120.309 120.400 -0.099 0.000 2.249 3 D HA 0.034 4.685 4.640 0.018 0.000 0.205 3 D C -0.439 175.522 176.300 -0.565 0.000 0.962 3 D CA 1.507 55.308 54.000 -0.332 0.000 0.860 3 D CB 0.232 40.808 40.800 -0.374 0.000 0.955 3 D HN 0.667 nan 8.370 nan 0.000 0.505 4 Y N -0.480 119.858 120.300 0.063 0.000 2.396 4 Y HA 0.305 4.866 4.550 0.019 0.000 0.332 4 Y C -0.335 175.616 175.900 0.085 0.000 1.034 4 Y CA -0.802 57.346 58.100 0.081 0.000 1.057 4 Y CB 2.140 40.673 38.460 0.121 0.000 1.220 4 Y HN -0.427 nan 8.280 nan 0.000 0.440 5 T N 2.874 117.533 114.554 0.175 0.000 2.809 5 T HA 0.344 4.705 4.350 0.018 0.000 0.296 5 T C -0.861 173.899 174.700 0.100 0.000 1.015 5 T CA -0.416 61.733 62.100 0.082 0.000 0.954 5 T CB 0.046 68.930 68.868 0.026 0.000 0.950 5 T HN 0.664 nan 8.240 nan 0.000 0.450 6 c N 4.306 122.963 118.600 0.095 0.000 2.184 6 c HA 0.745 5.326 4.570 0.018 0.000 0.328 6 c C 1.672 175.794 174.090 0.054 0.000 1.081 6 c CA -0.160 56.236 56.329 0.111 0.000 1.533 6 c CB -1.202 41.434 42.510 0.211 0.000 1.905 6 c HN 1.279 nan 8.230 nan 0.000 0.439 7 G N 3.871 112.697 108.800 0.045 0.000 2.557 7 G HA2 -0.297 3.674 3.960 0.018 0.000 0.292 7 G HA3 -0.297 3.674 3.960 0.018 0.000 0.292 7 G C 1.162 176.062 174.900 -0.000 0.000 1.162 7 G CA 0.601 45.718 45.100 0.028 0.000 0.964 7 G HN 0.585 nan 8.290 nan 0.000 0.541 8 S N 1.817 117.508 115.700 -0.015 0.000 2.524 8 S HA 0.166 4.648 4.470 0.018 0.000 0.216 8 S C 0.727 175.275 174.600 -0.088 0.000 0.987 8 S CA 0.183 58.360 58.200 -0.038 0.000 0.909 8 S CB -0.012 63.171 63.200 -0.027 0.000 0.781 8 S HN 0.578 nan 8.310 nan 0.000 0.521 9 N N 1.702 120.326 118.700 -0.126 0.000 2.470 9 N HA 0.155 4.906 4.740 0.018 0.000 0.268 9 N C -0.776 174.474 175.510 -0.434 0.000 1.136 9 N CA 0.018 52.881 53.050 -0.312 0.000 0.961 9 N CB 0.935 39.211 38.487 -0.352 0.000 1.067 9 N HN 0.168 nan 8.380 nan 0.000 0.468 10 c N 4.825 123.140 118.600 -0.475 0.000 2.281 10 c HA 0.562 5.143 4.570 0.018 0.000 0.325 10 c C -1.095 172.752 174.090 -0.404 0.000 1.282 10 c CA -0.534 55.601 56.329 -0.323 0.000 1.640 10 c CB -1.579 40.838 42.510 -0.156 0.000 2.288 10 c HN 0.567 nan 8.230 nan 0.000 0.507 11 Y N 3.489 123.837 120.300 0.079 0.000 2.499 11 Y HA 0.583 5.146 4.550 0.021 0.000 0.347 11 Y C 0.651 176.630 175.900 0.131 0.000 0.987 11 Y CA -0.520 57.645 58.100 0.110 0.000 1.044 11 Y CB 1.899 40.443 38.460 0.140 0.000 1.245 11 Y HN 0.747 nan 8.280 nan 0.000 0.461 12 S N -0.542 115.331 115.700 0.288 0.000 2.722 12 S HA 0.370 4.851 4.470 0.018 0.000 0.292 12 S C 0.728 175.466 174.600 0.230 0.000 1.135 12 S CA -0.424 57.882 58.200 0.175 0.000 1.003 12 S CB 1.526 64.788 63.200 0.103 0.000 1.067 12 S HN 0.568 nan 8.310 nan 0.000 0.546 13 S N 1.252 117.046 115.700 0.157 0.000 2.399 13 S HA -0.119 4.362 4.470 0.018 0.000 0.231 13 S C 2.207 176.876 174.600 0.114 0.000 1.022 13 S CA 1.493 59.805 58.200 0.188 0.000 0.983 13 S CB -0.771 62.486 63.200 0.095 0.000 0.803 13 S HN 0.911 nan 8.310 nan 0.000 0.480 14 S N 2.022 117.770 115.700 0.080 0.000 2.382 14 S HA -0.145 4.336 4.470 0.018 0.000 0.228 14 S C 1.355 175.985 174.600 0.050 0.000 1.027 14 S CA 1.130 59.360 58.200 0.050 0.000 0.991 14 S CB -0.475 62.750 63.200 0.042 0.000 0.823 14 S HN 0.366 nan 8.310 nan 0.000 0.469 15 D N 2.463 122.912 120.400 0.082 0.000 2.097 15 D HA 0.036 4.687 4.640 0.018 0.000 0.195 15 D C 2.326 178.611 176.300 -0.024 0.000 0.989 15 D CA 1.486 55.523 54.000 0.062 0.000 0.827 15 D CB -0.642 40.249 40.800 0.152 0.000 0.966 15 D HN 0.552 nan 8.370 nan 0.000 0.456 16 A N 0.689 123.487 122.820 -0.037 0.000 1.902 16 A HA -0.134 4.197 4.320 0.018 0.000 0.217 16 A C 2.469 180.002 177.584 -0.085 0.000 1.181 16 A CA 1.742 53.700 52.037 -0.133 0.000 0.623 16 A CB -0.470 18.416 19.000 -0.189 0.000 0.818 16 A HN 0.146 nan 8.150 nan 0.000 0.443 17 S N -0.492 115.182 115.700 -0.043 0.000 2.368 17 S HA -0.115 4.367 4.470 0.018 0.000 0.224 17 S C 2.033 176.595 174.600 -0.064 0.000 1.029 17 S CA 1.722 59.886 58.200 -0.061 0.000 0.988 17 S CB -0.504 62.673 63.200 -0.038 0.000 0.838 17 S HN 0.686 nan 8.310 nan 0.000 0.462 18 T N 2.311 116.849 114.554 -0.027 0.000 2.777 18 T HA -0.002 4.359 4.350 0.018 0.000 0.266 18 T C 2.143 176.850 174.700 0.012 0.000 1.040 18 T CA 1.213 63.308 62.100 -0.008 0.000 1.141 18 T CB -0.430 68.451 68.868 0.021 0.000 0.868 18 T HN 0.455 nan 8.240 nan 0.000 0.444 19 A N 1.149 123.992 122.820 0.039 0.000 1.873 19 A HA -0.128 4.203 4.320 0.018 0.000 0.215 19 A C 2.275 179.897 177.584 0.062 0.000 1.186 19 A CA 1.739 53.880 52.037 0.173 0.000 0.616 19 A CB -0.748 18.332 19.000 0.134 0.000 0.823 19 A HN 0.546 nan 8.150 nan 0.000 0.442 20 Q N -0.420 119.337 119.800 -0.072 0.000 2.096 20 Q HA -0.161 4.190 4.340 0.018 0.000 0.204 20 Q C 2.155 177.880 176.000 -0.459 0.000 0.982 20 Q CA 1.697 57.336 55.803 -0.274 0.000 0.850 20 Q CB -0.349 28.248 28.738 -0.235 0.000 0.901 20 Q HN 0.593 nan 8.270 nan 0.000 0.422 21 A N 0.673 123.323 122.820 -0.283 0.000 1.933 21 A HA -0.116 4.215 4.320 0.018 0.000 0.218 21 A C 2.253 179.675 177.584 -0.271 0.000 1.175 21 A CA 1.680 53.574 52.037 -0.239 0.000 0.628 21 A CB -0.886 18.030 19.000 -0.139 0.000 0.814 21 A HN 0.569 nan 8.150 nan 0.000 0.444 22 A N -0.524 122.125 122.820 -0.284 0.000 1.873 22 A HA 0.164 4.495 4.320 0.018 0.000 0.215 22 A C 2.423 179.546 177.584 -0.769 0.000 1.186 22 A CA 1.848 53.686 52.037 -0.331 0.000 0.616 22 A CB -1.376 17.585 19.000 -0.065 0.000 0.823 22 A HN 0.713 nan 8.150 nan 0.000 0.442 23 G N -1.982 106.006 108.800 -1.352 0.000 2.408 23 G HA2 -0.248 3.723 3.960 0.018 0.000 0.217 23 G HA3 -0.248 3.723 3.960 0.018 0.000 0.217 23 G C 1.554 176.042 174.900 -0.687 0.000 1.150 23 G CA 1.237 45.389 45.100 -1.579 0.000 0.776 23 G HN 0.539 nan 8.290 nan 0.000 0.542 24 Y N 1.370 121.108 120.300 -0.936 0.000 2.200 24 Y HA -0.052 4.497 4.550 -0.002 0.000 0.290 24 Y C 2.745 178.451 175.900 -0.325 0.000 1.137 24 Y CA 2.004 59.687 58.100 -0.695 0.000 1.163 24 Y CB -0.137 37.867 38.460 -0.760 0.000 0.988 24 Y HN 0.204 nan 8.280 nan 0.000 0.518 25 K N -0.436 119.769 120.400 -0.326 0.000 2.057 25 K HA -0.189 4.142 4.320 0.018 0.000 0.207 25 K C 1.877 178.311 176.600 -0.277 0.000 1.049 25 K CA 1.650 57.772 56.287 -0.275 0.000 0.931 25 K CB -0.344 32.047 32.500 -0.181 0.000 0.714 25 K HN 0.285 nan 8.250 nan 0.000 0.440 26 L N 0.868 121.928 121.223 -0.271 0.000 2.083 26 L HA -0.154 4.198 4.340 0.018 0.000 0.209 26 L C 2.415 179.199 176.870 -0.144 0.000 1.083 26 L CA 1.914 56.651 54.840 -0.172 0.000 0.752 26 L CB -1.036 40.933 42.059 -0.149 0.000 0.899 26 L HN 0.404 nan 8.230 nan 0.000 0.433 27 H N -0.446 118.453 119.070 -0.286 0.000 2.321 27 H HA -0.112 4.454 4.556 0.016 0.000 0.300 27 H C 2.008 177.128 175.328 -0.347 0.000 1.087 27 H CA 1.746 57.610 56.048 -0.307 0.000 1.319 27 H CB 0.228 29.765 29.762 -0.376 0.000 1.379 27 H HN 0.218 nan 8.280 nan 0.000 0.501 28 E N 0.179 120.013 120.200 -0.609 0.000 2.150 28 E HA -0.112 4.249 4.350 0.018 0.000 0.193 28 E C 1.203 177.593 176.600 -0.351 0.000 0.985 28 E CA 0.965 57.028 56.400 -0.562 0.000 0.814 28 E CB -0.049 29.337 29.700 -0.523 0.000 0.752 28 E HN 0.653 nan 8.360 nan 0.000 0.466 29 D N -0.446 119.794 120.400 -0.266 0.000 2.340 29 D HA 0.058 4.709 4.640 0.018 0.000 0.220 29 D C 0.894 177.111 176.300 -0.139 0.000 1.039 29 D CA 0.733 54.631 54.000 -0.169 0.000 0.866 29 D CB 0.361 41.087 40.800 -0.123 0.000 0.913 29 D HN 0.239 nan 8.370 nan 0.000 0.523 30 G N 0.467 109.164 108.800 -0.172 0.000 2.246 30 G HA2 -0.187 3.784 3.960 0.018 0.000 0.273 30 G HA3 -0.187 3.784 3.960 0.018 0.000 0.273 30 G C 0.269 175.147 174.900 -0.037 0.000 1.055 30 G CA 0.698 45.732 45.100 -0.109 0.000 0.851 30 G HN 0.662 nan 8.290 nan 0.000 0.500 31 E N -1.189 118.999 120.200 -0.020 0.000 2.320 31 E HA 0.970 5.331 4.350 0.018 0.000 0.264 31 E C 0.172 176.830 176.600 0.097 0.000 0.923 31 E CA 0.057 56.475 56.400 0.031 0.000 0.796 31 E CB 1.866 31.577 29.700 0.019 0.000 1.262 31 E HN 1.737 nan 8.360 nan 0.000 0.428 32 T N -2.918 111.718 114.554 0.136 0.000 2.883 32 T HA 0.745 5.106 4.350 0.018 0.000 0.301 32 T C -0.280 174.558 174.700 0.230 0.000 1.158 32 T CA -0.061 62.175 62.100 0.226 0.000 1.007 32 T CB 0.687 69.678 68.868 0.205 0.000 1.186 32 T HN 1.657 nan 8.240 nan 0.000 0.499 33 V N -2.219 117.895 119.914 0.333 0.000 3.007 33 V HA 1.011 5.142 4.120 0.018 0.000 0.311 33 V C 0.366 176.647 176.094 0.312 0.000 1.120 33 V CA -0.083 62.376 62.300 0.266 0.000 0.980 33 V CB 0.757 32.722 31.823 0.237 0.000 1.033 33 V HN 2.330 nan 8.190 nan 0.000 0.429 34 G N 2.290 111.210 108.800 0.200 0.000 2.712 34 G HA2 0.027 3.998 3.960 0.018 0.000 0.686 34 G HA3 0.027 3.998 3.960 0.018 0.000 0.686 34 G C 0.525 175.519 174.900 0.157 0.000 1.321 34 G CA 0.381 45.625 45.100 0.239 0.000 0.813 34 G HN 2.376 nan 8.290 nan 0.000 0.599 35 S N -0.513 115.266 115.700 0.132 0.000 2.447 35 S HA -0.052 4.429 4.470 0.018 0.000 0.233 35 S C 1.467 176.083 174.600 0.028 0.000 1.006 35 S CA 1.443 59.686 58.200 0.072 0.000 0.957 35 S CB -0.067 63.174 63.200 0.068 0.000 0.773 35 S HN 0.678 nan 8.310 nan 0.000 0.507 36 N N 1.092 119.793 118.700 0.002 0.000 2.398 36 N HA 0.127 4.878 4.740 0.018 0.000 0.188 36 N C -0.681 174.633 175.510 -0.326 0.000 1.122 36 N CA 0.388 53.331 53.050 -0.180 0.000 0.866 36 N CB 0.137 38.479 38.487 -0.243 0.000 0.970 36 N HN 0.256 nan 8.380 nan 0.000 0.462 37 S N 1.002 116.630 115.700 -0.120 0.000 3.625 37 S HA -0.195 4.286 4.470 0.018 0.000 0.426 37 S C -0.882 173.764 174.600 0.076 0.000 0.884 37 S CA 0.378 58.585 58.200 0.011 0.000 1.322 37 S CB -1.463 61.749 63.200 0.020 0.000 0.905 37 S HN 0.329 nan 8.310 nan 0.000 0.586 38 Y N 1.706 122.241 120.300 0.391 0.000 2.334 38 Y HA 0.531 5.091 4.550 0.015 0.000 0.328 38 Y C -1.574 174.703 175.900 0.628 0.000 1.130 38 Y CA -2.182 56.179 58.100 0.436 0.000 1.163 38 Y CB 0.826 39.412 38.460 0.211 0.000 1.207 38 Y HN 0.159 nan 8.280 nan 0.000 0.471 39 P HA 0.244 nan 4.420 nan 0.000 0.284 39 P C -1.310 176.261 177.300 0.451 0.000 1.258 39 P CA -0.189 63.297 63.100 0.644 0.000 0.824 39 P CB 1.703 33.719 31.700 0.526 0.000 1.038 40 H N -1.673 117.642 119.070 0.409 0.000 2.985 40 H HA 0.518 5.084 4.556 0.017 0.000 0.360 40 H C -0.464 175.045 175.328 0.302 0.000 1.221 40 H CA -1.321 54.917 56.048 0.318 0.000 1.121 40 H CB 0.780 30.648 29.762 0.176 0.000 1.854 40 H HN 0.209 nan 8.280 nan 0.000 0.551 41 K N 0.852 121.508 120.400 0.427 0.000 2.524 41 K HA 0.005 4.336 4.320 0.018 0.000 0.279 41 K C -1.258 175.433 176.600 0.153 0.000 0.993 41 K CA -0.012 56.309 56.287 0.057 0.000 1.030 41 K CB 0.156 32.632 32.500 -0.040 0.000 0.891 41 K HN 0.668 nan 8.250 nan 0.000 0.488 42 Y N 3.993 124.212 120.300 -0.135 0.000 2.334 42 Y HA 0.211 4.770 4.550 0.015 0.000 0.336 42 Y C 0.033 175.873 175.900 -0.100 0.000 0.960 42 Y CA -0.351 57.698 58.100 -0.086 0.000 1.164 42 Y CB 0.901 39.286 38.460 -0.125 0.000 1.155 42 Y HN 0.733 nan 8.280 nan 0.000 0.478 43 N N 3.575 121.841 118.700 -0.722 0.000 2.467 43 N HA -0.098 4.653 4.740 0.018 0.000 0.184 43 N C -0.198 174.918 175.510 -0.656 0.000 1.106 43 N CA 0.408 53.057 53.050 -0.668 0.000 0.892 43 N CB -0.040 37.909 38.487 -0.897 0.000 0.969 43 N HN 0.638 nan 8.380 nan 0.000 0.454 44 N N -0.269 117.815 118.700 -1.027 0.000 2.746 44 N HA -0.215 4.536 4.740 0.018 0.000 0.250 44 N C -0.403 174.908 175.510 -0.332 0.000 1.055 44 N CA 0.211 52.951 53.050 -0.517 0.000 0.699 44 N CB -1.445 37.007 38.487 -0.058 0.000 0.919 44 N HN 0.287 nan 8.380 nan 0.000 0.548 45 Y N 0.066 120.191 120.300 -0.291 0.000 2.274 45 Y HA -0.067 4.496 4.550 0.022 0.000 0.290 45 Y C 2.038 177.814 175.900 -0.207 0.000 1.145 45 Y CA 1.329 59.322 58.100 -0.178 0.000 1.203 45 Y CB -0.127 38.267 38.460 -0.109 0.000 0.984 45 Y HN 0.310 nan 8.280 nan 0.000 0.533 46 E N -0.633 119.470 120.200 -0.162 0.000 2.268 46 E HA 0.036 4.397 4.350 0.018 0.000 0.195 46 E C 1.804 178.099 176.600 -0.508 0.000 0.995 46 E CA 0.938 57.079 56.400 -0.431 0.000 0.836 46 E CB -0.490 28.623 29.700 -0.977 0.000 0.763 46 E HN 0.418 nan 8.360 nan 0.000 0.491 47 G N 0.226 108.780 108.800 -0.411 0.000 2.182 47 G HA2 -0.280 3.691 3.960 0.018 0.000 0.248 47 G HA3 -0.280 3.691 3.960 0.018 0.000 0.248 47 G C -0.255 174.442 174.900 -0.339 0.000 1.042 47 G CA -0.176 44.749 45.100 -0.292 0.000 0.775 47 G HN 0.112 nan 8.290 nan 0.000 0.501 48 F N 0.688 120.416 119.950 -0.369 0.000 2.553 48 F HA 0.266 4.803 4.527 0.017 0.000 0.356 48 F C 1.068 176.502 175.800 -0.610 0.000 1.142 48 F CA -0.658 57.000 58.000 -0.570 0.000 1.322 48 F CB 0.566 38.943 39.000 -1.039 0.000 1.126 48 F HN 0.060 nan 8.300 nan 0.000 0.599 49 D N 3.411 123.716 120.400 -0.158 0.000 2.713 49 D HA 0.069 4.720 4.640 0.018 0.000 0.229 49 D C -0.314 175.988 176.300 0.004 0.000 1.136 49 D CA -0.009 53.945 54.000 -0.077 0.000 1.010 49 D CB -0.529 40.272 40.800 0.002 0.000 1.084 49 D HN 0.036 nan 8.370 nan 0.000 0.495 50 F N 1.404 121.365 119.950 0.019 0.000 2.538 50 F HA -0.022 4.518 4.527 0.022 0.000 0.371 50 F C 2.190 178.016 175.800 0.044 0.000 1.087 50 F CA -0.870 57.111 58.000 -0.032 0.000 1.250 50 F CB 0.646 39.529 39.000 -0.196 0.000 1.110 50 F HN 0.037 nan 8.300 nan 0.000 0.570 51 S N 1.099 116.943 115.700 0.241 0.000 2.436 51 S HA 0.060 4.541 4.470 0.018 0.000 0.228 51 S C 0.590 175.285 174.600 0.158 0.000 1.014 51 S CA 0.377 58.672 58.200 0.158 0.000 0.950 51 S CB -0.749 62.514 63.200 0.106 0.000 0.784 51 S HN 0.419 nan 8.310 nan 0.000 0.504 52 V N 1.299 121.323 119.914 0.182 0.000 3.036 52 V HA 0.721 4.852 4.120 0.018 0.000 0.308 52 V C 0.362 176.608 176.094 0.255 0.000 1.070 52 V CA -0.735 61.665 62.300 0.168 0.000 1.056 52 V CB 1.090 32.983 31.823 0.116 0.000 1.084 52 V HN 0.453 nan 8.190 nan 0.000 0.471 53 S N 2.336 118.118 115.700 0.137 0.000 2.603 53 S HA 0.499 4.980 4.470 0.018 0.000 0.268 53 S C 0.364 174.842 174.600 -0.202 0.000 1.317 53 S CA 0.045 58.272 58.200 0.044 0.000 1.012 53 S CB 0.921 64.124 63.200 0.005 0.000 0.926 53 S HN 1.873 nan 8.310 nan 0.000 0.539 54 S N 1.107 116.532 115.700 -0.458 0.000 2.681 54 S HA 0.609 5.090 4.470 0.018 0.000 0.270 54 S C -2.491 171.864 174.600 -0.407 0.000 1.209 54 S CA -1.228 56.412 58.200 -0.934 0.000 0.988 54 S CB -0.306 62.398 63.200 -0.827 0.000 1.006 54 S HN 0.801 nan 8.310 nan 0.000 0.558 55 P HA 0.261 nan 4.420 nan 0.000 0.272 55 P C -1.409 175.459 177.300 -0.721 0.000 1.223 55 P CA -0.166 62.609 63.100 -0.542 0.000 0.784 55 P CB 0.089 31.575 31.700 -0.357 0.000 0.923 56 Y N 0.246 120.289 120.300 -0.428 0.000 2.487 56 Y HA 0.501 5.068 4.550 0.027 0.000 0.337 56 Y C 0.042 175.468 175.900 -0.789 0.000 1.076 56 Y CA -0.307 57.539 58.100 -0.423 0.000 1.115 56 Y CB 1.437 39.833 38.460 -0.108 0.000 1.235 56 Y HN 0.278 nan 8.280 nan 0.000 0.468 57 Y N -0.150 119.947 120.300 -0.339 0.000 2.457 57 Y HA 0.391 4.950 4.550 0.015 0.000 0.343 57 Y C -0.489 175.012 175.900 -0.665 0.000 0.994 57 Y CA -1.520 56.259 58.100 -0.535 0.000 1.031 57 Y CB 1.947 39.865 38.460 -0.903 0.000 1.246 57 Y HN 0.560 nan 8.280 nan 0.000 0.449 58 E N 2.828 122.887 120.200 -0.235 0.000 2.214 58 E HA 0.419 4.780 4.350 0.018 0.000 0.274 58 E C -1.411 175.174 176.600 -0.024 0.000 0.977 58 E CA -0.841 55.407 56.400 -0.254 0.000 0.827 58 E CB 2.678 32.226 29.700 -0.254 0.000 1.130 58 E HN 0.695 nan 8.360 nan 0.000 0.394 59 W N 3.269 124.411 121.300 -0.263 0.000 3.274 59 W HA 0.329 5.007 4.660 0.030 0.000 0.327 59 W C -3.137 173.147 176.519 -0.392 0.000 1.172 59 W CA -2.403 54.816 57.345 -0.210 0.000 1.217 59 W CB 2.089 31.633 29.460 0.140 0.000 1.376 59 W HN 0.416 nan 8.180 nan 0.000 0.507 60 P HA 0.183 nan 4.420 nan 0.000 0.271 60 P C -0.582 176.308 177.300 -0.683 0.000 1.216 60 P CA 0.345 62.837 63.100 -1.014 0.000 0.771 60 P CB 1.105 31.934 31.700 -1.451 0.000 0.864 61 I N 3.850 124.167 120.570 -0.422 0.000 2.406 61 I HA 0.324 4.505 4.170 0.018 0.000 0.290 61 I C -1.092 174.897 176.117 -0.213 0.000 0.999 61 I CA -1.001 60.104 61.300 -0.325 0.000 1.124 61 I CB 0.713 38.415 38.000 -0.498 0.000 1.289 61 I HN 0.106 nan 8.210 nan 0.000 0.441 62 L N 6.604 127.787 121.223 -0.066 0.000 2.307 62 L HA 0.359 4.710 4.340 0.018 0.000 0.282 62 L C 1.498 178.519 176.870 0.252 0.000 1.051 62 L CA -0.444 54.442 54.840 0.076 0.000 0.804 62 L CB 1.832 43.935 42.059 0.073 0.000 1.197 62 L HN 0.763 nan 8.230 nan 0.000 0.431 63 S N -0.425 115.432 115.700 0.261 0.000 2.442 63 S HA -0.168 4.313 4.470 0.018 0.000 0.236 63 S C 1.751 176.425 174.600 0.123 0.000 1.007 63 S CA 1.020 59.341 58.200 0.202 0.000 0.965 63 S CB -0.320 62.914 63.200 0.056 0.000 0.773 63 S HN 0.812 nan 8.310 nan 0.000 0.504 64 S N 0.561 116.326 115.700 0.108 0.000 2.481 64 S HA 0.356 4.837 4.470 0.018 0.000 0.231 64 S C 1.786 176.438 174.600 0.086 0.000 0.996 64 S CA 0.741 58.987 58.200 0.076 0.000 0.942 64 S CB -0.796 62.441 63.200 0.062 0.000 0.768 64 S HN 1.494 nan 8.310 nan 0.000 0.520 65 G N 0.673 109.546 108.800 0.123 0.000 2.213 65 G HA2 -0.189 3.782 3.960 0.018 0.000 0.236 65 G HA3 -0.189 3.782 3.960 0.018 0.000 0.236 65 G C -0.415 174.538 174.900 0.090 0.000 0.991 65 G CA 0.070 45.238 45.100 0.113 0.000 0.629 65 G HN 0.555 nan 8.290 nan 0.000 0.517 66 D N 0.359 120.809 120.400 0.083 0.000 2.313 66 D HA 0.491 5.142 4.640 0.018 0.000 0.247 66 D C 0.706 177.063 176.300 0.095 0.000 1.094 66 D CA -0.228 53.818 54.000 0.076 0.000 0.925 66 D CB 1.793 42.630 40.800 0.061 0.000 1.188 66 D HN 0.130 nan 8.370 nan 0.000 0.430 67 V N 2.533 122.513 119.914 0.109 0.000 2.530 67 V HA -0.039 4.093 4.120 0.018 0.000 0.282 67 V C 0.028 176.228 176.094 0.177 0.000 1.048 67 V CA -0.549 61.858 62.300 0.178 0.000 0.997 67 V CB 0.331 32.270 31.823 0.193 0.000 0.987 67 V HN 0.399 nan 8.190 nan 0.000 0.477 68 Y N 4.619 124.944 120.300 0.040 0.000 2.717 68 Y HA 0.115 4.675 4.550 0.016 0.000 0.330 68 Y C 1.281 177.211 175.900 0.051 0.000 1.217 68 Y CA 0.723 58.754 58.100 -0.115 0.000 1.506 68 Y CB 0.934 39.039 38.460 -0.591 0.000 1.268 68 Y HN 0.724 nan 8.280 nan 0.000 0.561 69 S N 2.127 117.431 115.700 -0.660 0.000 2.900 69 S HA 0.428 4.909 4.470 0.018 0.000 0.253 69 S C 0.830 175.121 174.600 -0.516 0.000 1.029 69 S CA 0.005 57.971 58.200 -0.390 0.000 1.096 69 S CB 0.231 63.344 63.200 -0.144 0.000 1.067 69 S HN 1.519 nan 8.310 nan 0.000 0.610 70 G N 0.098 108.231 108.800 -1.112 0.000 2.260 70 G HA2 0.023 3.994 3.960 0.018 0.000 0.179 70 G HA3 0.023 3.994 3.960 0.018 0.000 0.179 70 G C 0.623 175.406 174.900 -0.196 0.000 1.002 70 G CA -0.033 44.777 45.100 -0.484 0.000 0.677 70 G HN 0.916 nan 8.290 nan 0.000 0.486 71 G N 0.454 109.126 108.800 -0.214 0.000 2.735 71 G HA2 0.448 4.419 3.960 0.018 0.000 0.192 71 G HA3 0.448 4.419 3.960 0.018 0.000 0.192 71 G C 0.629 175.668 174.900 0.232 0.000 1.547 71 G CA 0.841 45.963 45.100 0.037 0.000 1.080 71 G HN 1.152 nan 8.290 nan 0.000 0.569 72 S N 1.264 117.076 115.700 0.188 0.000 2.510 72 S HA 0.268 4.749 4.470 0.018 0.000 0.279 72 S C -0.582 174.154 174.600 0.227 0.000 1.284 72 S CA -0.881 57.427 58.200 0.180 0.000 1.059 72 S CB 1.192 64.455 63.200 0.105 0.000 0.901 72 S HN 0.359 nan 8.310 nan 0.000 0.491 73 P HA 0.179 nan 4.420 nan 0.000 0.229 73 P C 0.969 178.180 177.300 -0.148 0.000 1.160 73 P CA 0.900 63.881 63.100 -0.199 0.000 0.777 73 P CB -0.551 30.974 31.700 -0.292 0.000 0.814 74 G N 0.320 109.115 108.800 -0.009 0.000 2.642 74 G HA2 -0.128 3.843 3.960 0.018 0.000 0.231 74 G HA3 -0.128 3.843 3.960 0.018 0.000 0.231 74 G C 0.812 175.741 174.900 0.047 0.000 1.338 74 G CA -0.009 45.101 45.100 0.018 0.000 0.883 74 G HN 0.379 nan 8.290 nan 0.000 0.570 75 A N -0.983 121.882 122.820 0.076 0.000 2.115 75 A HA 0.429 4.760 4.320 0.018 0.000 0.211 75 A C 0.755 178.397 177.584 0.098 0.000 1.169 75 A CA 1.611 53.735 52.037 0.145 0.000 0.787 75 A CB 0.059 19.145 19.000 0.143 0.000 0.858 75 A HN 0.668 nan 8.150 nan 0.000 0.474 76 D N 0.600 121.019 120.400 0.033 0.000 2.193 76 D HA 0.560 5.211 4.640 0.018 0.000 0.249 76 D C -0.089 176.104 176.300 -0.179 0.000 1.034 76 D CA -0.021 53.965 54.000 -0.024 0.000 0.902 76 D CB 0.950 41.780 40.800 0.050 0.000 1.182 76 D HN 0.069 nan 8.370 nan 0.000 0.436 77 R N 0.172 120.525 120.500 -0.244 0.000 2.698 77 R HA 0.486 4.837 4.340 0.018 0.000 0.275 77 R C -0.890 175.184 176.300 -0.376 0.000 1.001 77 R CA -0.967 54.921 56.100 -0.352 0.000 0.896 77 R CB 1.739 31.786 30.300 -0.422 0.000 1.218 77 R HN 0.338 nan 8.270 nan 0.000 0.462 78 V N -0.994 118.748 119.914 -0.287 0.000 2.483 78 V HA 0.681 4.812 4.120 0.018 0.000 0.295 78 V C -0.026 175.924 176.094 -0.240 0.000 1.035 78 V CA -0.800 61.347 62.300 -0.255 0.000 0.896 78 V CB 1.867 33.631 31.823 -0.099 0.000 0.986 78 V HN 0.359 nan 8.190 nan 0.000 0.447 79 V N 6.408 126.093 119.914 -0.381 0.000 2.384 79 V HA 0.663 4.794 4.120 0.018 0.000 0.287 79 V C -0.244 175.673 176.094 -0.294 0.000 1.020 79 V CA -0.258 61.746 62.300 -0.493 0.000 0.850 79 V CB 0.897 32.225 31.823 -0.825 0.000 0.987 79 V HN 0.959 nan 8.190 nan 0.000 0.436 80 F N 3.144 123.011 119.950 -0.138 0.000 2.611 80 F HA 0.872 5.402 4.527 0.004 0.000 0.324 80 F C -0.212 175.646 175.800 0.096 0.000 1.061 80 F CA -1.134 56.827 58.000 -0.065 0.000 0.954 80 F CB 1.309 40.272 39.000 -0.062 0.000 1.301 80 F HN 0.482 nan 8.300 nan 0.000 0.482 81 N N -0.355 118.533 118.700 0.313 0.000 2.725 81 N HA 0.259 5.010 4.740 0.018 0.000 0.312 81 N C 0.340 176.085 175.510 0.391 0.000 1.295 81 N CA -0.534 52.664 53.050 0.247 0.000 0.914 81 N CB 0.339 38.883 38.487 0.097 0.000 1.177 81 N HN 0.745 nan 8.380 nan 0.000 0.601 82 E N -0.865 119.517 120.200 0.304 0.000 2.268 82 E HA -0.021 4.340 4.350 0.018 0.000 0.195 82 E C 0.060 176.837 176.600 0.295 0.000 0.995 82 E CA 1.126 57.743 56.400 0.363 0.000 0.836 82 E CB -0.472 29.384 29.700 0.261 0.000 0.763 82 E HN 0.685 nan 8.360 nan 0.000 0.491 83 N N 0.178 118.971 118.700 0.155 0.000 2.276 83 N HA 0.088 4.839 4.740 0.018 0.000 0.212 83 N C -0.507 174.946 175.510 -0.095 0.000 1.127 83 N CA 0.152 53.236 53.050 0.056 0.000 0.834 83 N CB 0.025 38.531 38.487 0.031 0.000 1.014 83 N HN 0.153 nan 8.380 nan 0.000 0.491 84 N N 1.151 119.722 118.700 -0.215 0.000 2.754 84 N HA -0.211 4.540 4.740 0.018 0.000 0.248 84 N C -1.226 174.115 175.510 -0.282 0.000 1.093 84 N CA 0.224 52.917 53.050 -0.595 0.000 0.699 84 N CB -0.486 37.391 38.487 -1.016 0.000 1.016 84 N HN 0.439 nan 8.380 nan 0.000 0.552 85 Q N 0.766 120.507 119.800 -0.098 0.000 2.282 85 Q HA 0.418 4.769 4.340 0.018 0.000 0.260 85 Q C -0.387 175.599 176.000 -0.023 0.000 0.964 85 Q CA -0.838 54.931 55.803 -0.058 0.000 0.880 85 Q CB 2.161 30.890 28.738 -0.015 0.000 1.286 85 Q HN 0.271 nan 8.270 nan 0.000 0.445 86 L N 1.865 123.055 121.223 -0.056 0.000 2.361 86 L HA 0.242 4.593 4.340 0.018 0.000 0.278 86 L C 0.471 177.253 176.870 -0.147 0.000 1.113 86 L CA 0.607 55.397 54.840 -0.084 0.000 0.849 86 L CB 0.703 42.704 42.059 -0.097 0.000 1.155 86 L HN 0.866 nan 8.230 nan 0.000 0.452 87 A N 3.808 126.453 122.820 -0.290 0.000 1.903 87 A HA 0.608 4.939 4.320 0.018 0.000 0.213 87 A C 0.972 178.167 177.584 -0.648 0.000 1.185 87 A CA 0.961 52.650 52.037 -0.580 0.000 0.628 87 A CB -0.517 17.823 19.000 -1.100 0.000 0.830 87 A HN 0.978 nan 8.150 nan 0.000 0.446 88 G N -2.783 105.657 108.800 -0.600 0.000 2.328 88 G HA2 0.449 4.420 3.960 0.018 0.000 0.295 88 G HA3 0.449 4.420 3.960 0.018 0.000 0.295 88 G C -1.802 172.814 174.900 -0.473 0.000 1.413 88 G CA -0.033 44.817 45.100 -0.417 0.000 0.817 88 G HN 0.531 nan 8.290 nan 0.000 0.546 89 V N 1.238 120.891 119.914 -0.435 0.000 2.448 89 V HA 0.723 4.854 4.120 0.018 0.000 0.295 89 V C 0.368 176.254 176.094 -0.347 0.000 1.025 89 V CA -0.530 61.492 62.300 -0.464 0.000 0.859 89 V CB 0.908 32.355 31.823 -0.627 0.000 0.988 89 V HN 0.906 nan 8.190 nan 0.000 0.431 90 I N 1.378 121.728 120.570 -0.366 0.000 3.108 90 I HA 0.964 5.145 4.170 0.018 0.000 0.312 90 I C -0.534 175.539 176.117 -0.074 0.000 1.095 90 I CA -0.578 60.554 61.300 -0.280 0.000 1.000 90 I CB 2.680 40.391 38.000 -0.482 0.000 1.229 90 I HN 0.568 nan 8.210 nan 0.000 0.454 91 T N -0.775 113.868 114.554 0.148 0.000 2.889 91 T HA 0.378 4.739 4.350 0.018 0.000 0.315 91 T C -0.007 174.823 174.700 0.217 0.000 1.291 91 T CA -0.382 61.836 62.100 0.197 0.000 1.028 91 T CB 1.276 70.219 68.868 0.125 0.000 1.235 91 T HN 0.733 nan 8.240 nan 0.000 0.491 92 H N 1.553 120.701 119.070 0.129 0.000 2.535 92 H HA 0.174 4.742 4.556 0.019 0.000 0.273 92 H C 0.801 176.133 175.328 0.007 0.000 0.983 92 H CA 0.648 56.656 56.048 -0.067 0.000 1.238 92 H CB 0.070 29.734 29.762 -0.164 0.000 1.412 92 H HN 0.480 nan 8.280 nan 0.000 0.562 93 T N 0.278 114.924 114.554 0.154 0.000 2.867 93 T HA 0.263 4.624 4.350 0.018 0.000 0.297 93 T C 1.211 175.967 174.700 0.094 0.000 0.989 93 T CA 0.860 63.022 62.100 0.103 0.000 1.159 93 T CB 0.536 69.455 68.868 0.085 0.000 0.928 93 T HN 0.611 nan 8.240 nan 0.000 0.538 94 G N 1.899 110.742 108.800 0.072 0.000 2.159 94 G HA2 -0.020 3.951 3.960 0.018 0.000 0.256 94 G HA3 -0.020 3.951 3.960 0.018 0.000 0.256 94 G C 0.124 175.069 174.900 0.075 0.000 0.977 94 G CA -0.068 45.072 45.100 0.066 0.000 0.652 94 G HN 1.159 nan 8.290 nan 0.000 0.531 95 A N -0.532 122.338 122.820 0.085 0.000 2.356 95 A HA 0.886 5.217 4.320 0.018 0.000 0.323 95 A C 0.359 177.973 177.584 0.050 0.000 1.119 95 A CA 0.639 52.728 52.037 0.087 0.000 0.790 95 A CB 1.548 20.629 19.000 0.135 0.000 1.273 95 A HN 1.470 nan 8.150 nan 0.000 0.452 96 S N 0.531 116.253 115.700 0.038 0.000 2.548 96 S HA 0.496 4.977 4.470 0.018 0.000 0.277 96 S C 1.265 175.858 174.600 -0.011 0.000 1.315 96 S CA 0.894 59.100 58.200 0.010 0.000 1.050 96 S CB -0.124 63.082 63.200 0.009 0.000 0.918 96 S HN 2.522 nan 8.310 nan 0.000 0.497 97 G N 4.937 113.714 108.800 -0.037 0.000 2.660 97 G HA2 -0.366 3.605 3.960 0.018 0.000 0.321 97 G HA3 -0.366 3.605 3.960 0.018 0.000 0.321 97 G C 0.484 175.302 174.900 -0.136 0.000 1.246 97 G CA 0.878 45.936 45.100 -0.070 0.000 1.000 97 G HN 0.762 nan 8.290 nan 0.000 0.550 98 N N 1.701 120.325 118.700 -0.128 0.000 2.279 98 N HA 0.199 4.950 4.740 0.018 0.000 0.226 98 N C 0.379 175.857 175.510 -0.052 0.000 1.126 98 N CA -0.035 52.882 53.050 -0.222 0.000 0.846 98 N CB -0.077 38.324 38.487 -0.143 0.000 1.050 98 N HN 0.417 nan 8.380 nan 0.000 0.502 99 N N -0.236 118.472 118.700 0.015 0.000 2.381 99 N HA 0.182 4.933 4.740 0.018 0.000 0.254 99 N C -0.782 174.776 175.510 0.081 0.000 1.264 99 N CA 0.424 53.533 53.050 0.099 0.000 0.942 99 N CB 0.484 39.030 38.487 0.098 0.000 1.190 99 N HN -0.021 nan 8.380 nan 0.000 0.495 100 F N -0.556 119.556 119.950 0.270 0.000 2.561 100 F HA 0.480 5.020 4.527 0.021 0.000 0.321 100 F C 0.262 176.278 175.800 0.359 0.000 1.065 100 F CA -0.850 57.306 58.000 0.259 0.000 0.934 100 F CB 1.499 40.689 39.000 0.317 0.000 1.215 100 F HN 0.092 nan 8.300 nan 0.000 0.471 101 V N -1.147 119.077 119.914 0.517 0.000 3.001 101 V HA 0.611 4.742 4.120 0.018 0.000 0.314 101 V C -0.702 175.516 176.094 0.207 0.000 1.099 101 V CA -1.064 61.483 62.300 0.411 0.000 0.989 101 V CB 1.704 33.667 31.823 0.232 0.000 1.040 101 V HN 0.790 nan 8.190 nan 0.000 0.434 102 E N 0.709 120.930 120.200 0.034 0.000 2.343 102 E HA 0.399 4.760 4.350 0.018 0.000 0.269 102 E C -0.834 175.741 176.600 -0.041 0.000 1.047 102 E CA -0.496 55.779 56.400 -0.208 0.000 0.874 102 E CB 1.182 30.692 29.700 -0.318 0.000 1.033 102 E HN 0.926 nan 8.360 nan 0.000 0.409 103 c N 3.127 121.705 118.600 -0.038 0.000 2.536 103 c HA 0.296 4.877 4.570 0.018 0.000 0.396 103 c C 0.879 175.021 174.090 0.086 0.000 1.279 103 c CA -0.632 55.731 56.329 0.058 0.000 2.148 103 c CB -0.058 42.515 42.510 0.105 0.000 2.584 103 c HN 0.787 nan 8.230 nan 0.000 0.579 104 T N 0.000 114.603 114.554 0.082 0.000 3.816 104 T HA 0.000 4.361 4.350 0.018 0.000 0.228 104 T CA 0.000 62.135 62.100 0.058 0.000 1.349 104 T CB 0.000 68.889 68.868 0.035 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658