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 1g02_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDSSTAQ 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 0.000 177.563 177.584 -0.034 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 2 c N 0.924 119.501 118.600 -0.039 0.000 2.365 2 c HA 0.534 5.105 4.570 0.001 0.000 0.351 2 c C 1.193 175.236 174.090 -0.078 0.000 1.240 2 c CA -0.346 55.962 56.329 -0.035 0.000 2.062 2 c CB 0.627 43.123 42.510 -0.023 0.000 2.387 2 c HN 0.882 nan 8.230 nan 0.000 0.537 3 D N -0.238 120.096 120.400 -0.110 0.000 2.213 3 D HA 0.031 4.671 4.640 0.001 0.000 0.205 3 D C -0.428 175.520 176.300 -0.586 0.000 0.961 3 D CA 1.571 55.364 54.000 -0.346 0.000 0.853 3 D CB 0.208 40.791 40.800 -0.361 0.000 0.967 3 D HN 0.665 nan 8.370 nan 0.000 0.496 4 Y N -0.458 119.883 120.300 0.067 0.000 2.386 4 Y HA 0.321 4.873 4.550 0.002 0.000 0.334 4 Y C -0.315 175.647 175.900 0.103 0.000 1.002 4 Y CA -0.812 57.340 58.100 0.086 0.000 1.068 4 Y CB 2.169 40.699 38.460 0.115 0.000 1.203 4 Y HN -0.423 nan 8.280 nan 0.000 0.443 5 T N 2.756 117.425 114.554 0.192 0.000 2.809 5 T HA 0.348 4.699 4.350 0.001 0.000 0.296 5 T C -0.868 173.907 174.700 0.125 0.000 1.015 5 T CA -0.450 61.714 62.100 0.106 0.000 0.954 5 T CB 0.025 68.917 68.868 0.040 0.000 0.950 5 T HN 0.658 nan 8.240 nan 0.000 0.450 6 c N 4.161 122.844 118.600 0.139 0.000 2.184 6 c HA 0.746 5.317 4.570 0.001 0.000 0.328 6 c C 1.718 175.857 174.090 0.083 0.000 1.081 6 c CA -0.144 56.269 56.329 0.139 0.000 1.533 6 c CB -1.111 41.539 42.510 0.235 0.000 1.905 6 c HN 1.275 nan 8.230 nan 0.000 0.439 7 G N 4.014 112.852 108.800 0.064 0.000 2.601 7 G HA2 -0.308 3.653 3.960 0.001 0.000 0.306 7 G HA3 -0.308 3.653 3.960 0.001 0.000 0.306 7 G C 1.143 176.054 174.900 0.019 0.000 1.172 7 G CA 0.718 45.845 45.100 0.044 0.000 0.966 7 G HN 0.614 nan 8.290 nan 0.000 0.542 8 S N 1.723 117.426 115.700 0.004 0.000 2.524 8 S HA 0.219 4.689 4.470 0.001 0.000 0.215 8 S C 0.647 175.208 174.600 -0.065 0.000 0.986 8 S CA -0.003 58.185 58.200 -0.021 0.000 0.911 8 S CB 0.104 63.295 63.200 -0.015 0.000 0.805 8 S HN 0.569 nan 8.310 nan 0.000 0.501 9 N N 1.534 120.184 118.700 -0.084 0.000 2.514 9 N HA 0.206 4.947 4.740 0.001 0.000 0.277 9 N C -0.845 174.435 175.510 -0.384 0.000 1.126 9 N CA -0.053 52.850 53.050 -0.244 0.000 0.978 9 N CB 1.076 39.431 38.487 -0.220 0.000 1.106 9 N HN 0.161 nan 8.380 nan 0.000 0.461 10 c N 4.363 122.661 118.600 -0.503 0.000 2.298 10 c HA 0.591 5.162 4.570 0.001 0.000 0.323 10 c C -1.197 172.581 174.090 -0.519 0.000 1.284 10 c CA -0.548 55.557 56.329 -0.373 0.000 1.577 10 c CB -1.510 40.890 42.510 -0.183 0.000 2.249 10 c HN 0.587 nan 8.230 nan 0.000 0.497 11 Y N 3.511 123.856 120.300 0.076 0.000 2.462 11 Y HA 0.589 5.139 4.550 0.000 0.000 0.346 11 Y C 0.661 176.635 175.900 0.123 0.000 0.976 11 Y CA -0.483 57.680 58.100 0.106 0.000 1.044 11 Y CB 1.868 40.412 38.460 0.140 0.000 1.230 11 Y HN 0.742 nan 8.280 nan 0.000 0.455 12 S N -0.560 115.299 115.700 0.265 0.000 2.745 12 S HA 0.372 4.843 4.470 0.001 0.000 0.292 12 S C 0.735 175.462 174.600 0.212 0.000 1.133 12 S CA -0.433 57.863 58.200 0.160 0.000 0.998 12 S CB 1.475 64.730 63.200 0.092 0.000 1.087 12 S HN 0.572 nan 8.310 nan 0.000 0.551 13 S N 1.293 117.076 115.700 0.138 0.000 2.382 13 S HA -0.124 4.347 4.470 0.001 0.000 0.228 13 S C 2.216 176.881 174.600 0.109 0.000 1.027 13 S CA 1.538 59.832 58.200 0.157 0.000 0.991 13 S CB -0.790 62.457 63.200 0.077 0.000 0.823 13 S HN 0.893 nan 8.310 nan 0.000 0.469 14 S N 2.117 117.865 115.700 0.080 0.000 2.382 14 S HA -0.145 4.325 4.470 0.001 0.000 0.228 14 S C 1.369 176.007 174.600 0.063 0.000 1.027 14 S CA 1.136 59.369 58.200 0.056 0.000 0.991 14 S CB -0.532 62.696 63.200 0.046 0.000 0.823 14 S HN 0.366 nan 8.310 nan 0.000 0.469 15 D N 2.378 122.839 120.400 0.100 0.000 2.097 15 D HA -0.093 4.548 4.640 0.001 0.000 0.195 15 D C 2.538 178.855 176.300 0.028 0.000 0.989 15 D CA 1.869 55.931 54.000 0.104 0.000 0.827 15 D CB -0.607 40.326 40.800 0.222 0.000 0.966 15 D HN 0.655 nan 8.370 nan 0.000 0.456 16 S N 0.210 115.917 115.700 0.011 0.000 2.368 16 S HA -0.098 4.373 4.470 0.001 0.000 0.224 16 S C 2.205 176.769 174.600 -0.059 0.000 1.029 16 S CA 1.247 59.392 58.200 -0.092 0.000 0.988 16 S CB -0.333 62.769 63.200 -0.163 0.000 0.838 16 S HN 0.022 nan 8.310 nan 0.000 0.462 17 S N 1.698 117.386 115.700 -0.021 0.000 2.368 17 S HA -0.082 4.389 4.470 0.001 0.000 0.225 17 S C 2.097 176.668 174.600 -0.048 0.000 1.030 17 S CA 1.725 59.901 58.200 -0.041 0.000 0.999 17 S CB -0.976 62.212 63.200 -0.021 0.000 0.844 17 S HN 0.733 nan 8.310 nan 0.000 0.459 18 T N 2.318 116.864 114.554 -0.013 0.000 2.746 18 T HA -0.030 4.321 4.350 0.001 0.000 0.267 18 T C 2.150 176.860 174.700 0.018 0.000 1.039 18 T CA 1.239 63.340 62.100 0.002 0.000 1.142 18 T CB -0.499 68.388 68.868 0.031 0.000 0.866 18 T HN 0.458 nan 8.240 nan 0.000 0.444 19 A N 1.180 124.031 122.820 0.052 0.000 1.902 19 A HA -0.166 4.154 4.320 0.001 0.000 0.217 19 A C 2.288 179.905 177.584 0.055 0.000 1.181 19 A CA 1.865 54.011 52.037 0.181 0.000 0.623 19 A CB -0.779 18.316 19.000 0.158 0.000 0.818 19 A HN 0.559 nan 8.150 nan 0.000 0.443 20 Q N -0.488 119.269 119.800 -0.072 0.000 2.061 20 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 20 Q C 2.212 177.955 176.000 -0.428 0.000 0.984 20 Q CA 1.766 57.411 55.803 -0.263 0.000 0.846 20 Q CB -0.371 28.237 28.738 -0.217 0.000 0.902 20 Q HN 0.599 nan 8.270 nan 0.000 0.421 21 A N 0.706 123.367 122.820 -0.266 0.000 1.940 21 A HA -0.174 4.147 4.320 0.001 0.000 0.219 21 A C 2.250 179.670 177.584 -0.274 0.000 1.176 21 A CA 1.861 53.761 52.037 -0.229 0.000 0.631 21 A CB -0.952 17.968 19.000 -0.133 0.000 0.814 21 A HN 0.580 nan 8.150 nan 0.000 0.446 22 A N -0.610 122.033 122.820 -0.295 0.000 1.873 22 A HA 0.174 4.495 4.320 0.001 0.000 0.215 22 A C 2.441 179.523 177.584 -0.836 0.000 1.186 22 A CA 1.857 53.676 52.037 -0.363 0.000 0.616 22 A CB -1.399 17.549 19.000 -0.086 0.000 0.823 22 A HN 0.725 nan 8.150 nan 0.000 0.442 23 G N -1.835 106.145 108.800 -1.368 0.000 2.418 23 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 23 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 23 G C 1.572 176.033 174.900 -0.731 0.000 1.158 23 G CA 1.276 45.448 45.100 -1.547 0.000 0.771 23 G HN 0.525 nan 8.290 nan 0.000 0.545 24 Y N 1.547 121.248 120.300 -0.998 0.000 2.181 24 Y HA -0.097 4.454 4.550 0.001 0.000 0.288 24 Y C 2.778 178.485 175.900 -0.321 0.000 1.146 24 Y CA 2.062 59.732 58.100 -0.716 0.000 1.164 24 Y CB -0.143 37.875 38.460 -0.737 0.000 0.982 24 Y HN 0.181 nan 8.280 nan 0.000 0.515 25 K N 0.508 120.720 120.400 -0.313 0.000 2.063 25 K HA -0.158 4.163 4.320 0.001 0.000 0.208 25 K C 1.976 178.412 176.600 -0.272 0.000 1.048 25 K CA 1.909 58.040 56.287 -0.260 0.000 0.928 25 K CB -0.744 31.649 32.500 -0.178 0.000 0.713 25 K HN 0.462 nan 8.250 nan 0.000 0.442 26 L N -0.358 120.700 121.223 -0.276 0.000 2.093 26 L HA -0.178 4.162 4.340 0.001 0.000 0.208 26 L C 2.484 179.261 176.870 -0.156 0.000 1.085 26 L CA 1.641 56.375 54.840 -0.177 0.000 0.755 26 L CB -0.627 41.344 42.059 -0.147 0.000 0.904 26 L HN 0.420 nan 8.230 nan 0.000 0.435 27 H N 0.610 119.504 119.070 -0.293 0.000 2.319 27 H HA -0.191 4.365 4.556 0.001 0.000 0.299 27 H C 2.104 177.215 175.328 -0.362 0.000 1.092 27 H CA 2.050 57.907 56.048 -0.319 0.000 1.302 27 H CB 0.065 29.596 29.762 -0.385 0.000 1.373 27 H HN 0.288 nan 8.280 nan 0.000 0.497 28 E N -0.350 119.490 120.200 -0.599 0.000 2.085 28 E HA -0.163 4.188 4.350 0.001 0.000 0.194 28 E C 1.384 177.778 176.600 -0.344 0.000 0.994 28 E CA 1.285 57.368 56.400 -0.528 0.000 0.801 28 E CB 0.007 29.449 29.700 -0.431 0.000 0.743 28 E HN 0.620 nan 8.360 nan 0.000 0.453 29 D N -0.711 119.533 120.400 -0.260 0.000 2.363 29 D HA 0.019 4.660 4.640 0.001 0.000 0.220 29 D C 0.939 177.154 176.300 -0.141 0.000 0.994 29 D CA 0.889 54.788 54.000 -0.167 0.000 0.890 29 D CB 0.239 40.967 40.800 -0.121 0.000 0.906 29 D HN 0.298 nan 8.370 nan 0.000 0.530 30 G N 1.242 109.935 108.800 -0.178 0.000 2.246 30 G HA2 -0.298 3.663 3.960 0.001 0.000 0.273 30 G HA3 -0.298 3.663 3.960 0.001 0.000 0.273 30 G C -0.113 174.761 174.900 -0.045 0.000 1.055 30 G CA 0.107 45.135 45.100 -0.119 0.000 0.851 30 G HN 0.354 nan 8.290 nan 0.000 0.500 31 E N -0.369 119.815 120.200 -0.025 0.000 2.277 31 E HA 0.737 5.088 4.350 0.001 0.000 0.266 31 E C 0.194 176.850 176.600 0.094 0.000 0.901 31 E CA -0.267 56.150 56.400 0.028 0.000 0.782 31 E CB 1.835 31.544 29.700 0.016 0.000 1.228 31 E HN 0.419 nan 8.360 nan 0.000 0.424 32 T N -1.933 112.701 114.554 0.133 0.000 2.903 32 T HA 0.693 5.044 4.350 0.001 0.000 0.299 32 T C -0.500 174.340 174.700 0.234 0.000 1.093 32 T CA -0.896 61.337 62.100 0.222 0.000 1.002 32 T CB 1.222 70.206 68.868 0.193 0.000 1.127 32 T HN 0.315 nan 8.240 nan 0.000 0.488 33 V N -1.789 118.334 119.914 0.348 0.000 2.914 33 V HA 1.015 5.136 4.120 0.001 0.000 0.314 33 V C 0.453 176.767 176.094 0.366 0.000 1.084 33 V CA -0.075 62.401 62.300 0.293 0.000 0.963 33 V CB 0.684 32.667 31.823 0.267 0.000 1.025 33 V HN 2.155 nan 8.190 nan 0.000 0.432 34 G N 2.472 111.422 108.800 0.249 0.000 2.758 34 G HA2 -0.015 3.946 3.960 0.001 0.000 0.686 34 G HA3 -0.015 3.946 3.960 0.001 0.000 0.686 34 G C 0.548 175.566 174.900 0.198 0.000 1.389 34 G CA 0.380 45.664 45.100 0.306 0.000 0.845 34 G HN 2.374 nan 8.290 nan 0.000 0.572 35 S N -0.459 115.340 115.700 0.165 0.000 2.474 35 S HA -0.059 4.411 4.470 0.001 0.000 0.235 35 S C 1.490 176.112 174.600 0.037 0.000 0.997 35 S CA 1.603 59.857 58.200 0.090 0.000 0.949 35 S CB -0.008 63.241 63.200 0.082 0.000 0.766 35 S HN 0.637 nan 8.310 nan 0.000 0.517 36 N N 1.245 119.947 118.700 0.003 0.000 2.270 36 N HA 0.231 4.972 4.740 0.001 0.000 0.198 36 N C -0.479 174.841 175.510 -0.316 0.000 1.117 36 N CA 0.318 53.252 53.050 -0.193 0.000 0.845 36 N CB 0.199 38.515 38.487 -0.284 0.000 0.980 36 N HN 0.289 nan 8.380 nan 0.000 0.486 37 S N 0.762 116.398 115.700 -0.107 0.000 3.667 37 S HA -0.214 4.257 4.470 0.001 0.000 0.405 37 S C -0.727 173.926 174.600 0.088 0.000 0.913 37 S CA 0.281 58.495 58.200 0.024 0.000 1.288 37 S CB -1.764 61.452 63.200 0.027 0.000 0.905 37 S HN 0.319 nan 8.310 nan 0.000 0.550 38 Y N 1.571 122.091 120.300 0.368 0.000 2.310 38 Y HA 0.493 5.043 4.550 0.001 0.000 0.326 38 Y C -1.461 174.803 175.900 0.607 0.000 1.151 38 Y CA -2.140 56.212 58.100 0.420 0.000 1.195 38 Y CB 0.628 39.216 38.460 0.213 0.000 1.210 38 Y HN 0.152 nan 8.280 nan 0.000 0.483 39 P HA 0.151 nan 4.420 nan 0.000 0.276 39 P C -1.060 176.505 177.300 0.443 0.000 1.244 39 P CA 0.040 63.525 63.100 0.642 0.000 0.801 39 P CB 1.452 33.458 31.700 0.511 0.000 1.006 40 H N -1.764 117.542 119.070 0.393 0.000 2.985 40 H HA 0.359 4.916 4.556 0.002 0.000 0.360 40 H C -0.953 174.552 175.328 0.296 0.000 1.221 40 H CA -0.993 55.233 56.048 0.296 0.000 1.121 40 H CB 0.994 30.836 29.762 0.134 0.000 1.854 40 H HN 0.195 nan 8.280 nan 0.000 0.551 41 K N 1.402 122.074 120.400 0.453 0.000 2.484 41 K HA -0.033 4.287 4.320 0.001 0.000 0.280 41 K C -1.415 175.297 176.600 0.187 0.000 1.013 41 K CA 0.002 56.354 56.287 0.107 0.000 1.029 41 K CB -0.917 31.602 32.500 0.031 0.000 0.902 41 K HN 0.524 nan 8.250 nan 0.000 0.481 42 Y N 4.106 124.326 120.300 -0.133 0.000 2.369 42 Y HA 0.315 4.865 4.550 -0.000 0.000 0.337 42 Y C 0.708 176.546 175.900 -0.103 0.000 0.961 42 Y CA -0.683 57.359 58.100 -0.097 0.000 1.186 42 Y CB 0.774 39.135 38.460 -0.166 0.000 1.139 42 Y HN 0.890 nan 8.280 nan 0.000 0.494 43 N N 3.420 121.706 118.700 -0.690 0.000 2.459 43 N HA -0.132 4.609 4.740 0.001 0.000 0.181 43 N C -0.051 175.091 175.510 -0.612 0.000 1.046 43 N CA 0.788 53.474 53.050 -0.607 0.000 0.904 43 N CB -0.098 37.971 38.487 -0.697 0.000 0.964 43 N HN 0.671 nan 8.380 nan 0.000 0.444 44 N N -0.762 117.261 118.700 -1.128 0.000 2.746 44 N HA -0.213 4.528 4.740 0.001 0.000 0.250 44 N C -0.464 174.875 175.510 -0.285 0.000 1.055 44 N CA 0.182 52.872 53.050 -0.600 0.000 0.699 44 N CB -1.507 36.968 38.487 -0.020 0.000 0.919 44 N HN 0.276 nan 8.380 nan 0.000 0.548 45 Y N 0.016 120.170 120.300 -0.244 0.000 2.274 45 Y HA -0.100 4.450 4.550 -0.001 0.000 0.290 45 Y C 2.078 177.873 175.900 -0.175 0.000 1.145 45 Y CA 1.439 59.455 58.100 -0.142 0.000 1.203 45 Y CB -0.284 38.133 38.460 -0.072 0.000 0.984 45 Y HN 0.327 nan 8.280 nan 0.000 0.533 46 E N -0.518 119.613 120.200 -0.116 0.000 2.153 46 E HA -0.004 4.347 4.350 0.001 0.000 0.194 46 E C 1.831 178.136 176.600 -0.491 0.000 0.988 46 E CA 1.154 57.307 56.400 -0.411 0.000 0.811 46 E CB -0.531 28.589 29.700 -0.966 0.000 0.746 46 E HN 0.432 nan 8.360 nan 0.000 0.466 47 G N 0.023 108.587 108.800 -0.393 0.000 2.204 47 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 47 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 47 G C -0.365 174.346 174.900 -0.315 0.000 1.062 47 G CA -0.273 44.670 45.100 -0.262 0.000 0.798 47 G HN 0.091 nan 8.290 nan 0.000 0.496 48 F N 0.704 120.465 119.950 -0.315 0.000 2.471 48 F HA 0.298 4.825 4.527 0.000 0.000 0.353 48 F C 0.998 176.397 175.800 -0.669 0.000 1.113 48 F CA -0.908 56.734 58.000 -0.598 0.000 1.262 48 F CB 0.664 38.991 39.000 -1.122 0.000 1.146 48 F HN 0.026 nan 8.300 nan 0.000 0.578 49 D N 3.954 124.209 120.400 -0.242 0.000 2.558 49 D HA 0.088 4.729 4.640 0.001 0.000 0.221 49 D C -0.354 175.881 176.300 -0.107 0.000 1.143 49 D CA 0.052 53.971 54.000 -0.135 0.000 1.010 49 D CB -0.328 40.451 40.800 -0.035 0.000 1.068 49 D HN 0.056 nan 8.370 nan 0.000 0.511 50 F N 0.863 120.848 119.950 0.058 0.000 2.429 50 F HA 0.007 4.534 4.527 0.000 0.000 0.348 50 F C 2.230 178.070 175.800 0.066 0.000 1.109 50 F CA -0.767 57.236 58.000 0.006 0.000 1.232 50 F CB 0.849 39.772 39.000 -0.129 0.000 1.157 50 F HN 0.079 nan 8.300 nan 0.000 0.564 51 S N 0.683 116.536 115.700 0.255 0.000 2.428 51 S HA 0.019 4.489 4.470 0.001 0.000 0.230 51 S C 0.539 175.239 174.600 0.166 0.000 1.014 51 S CA 0.508 58.807 58.200 0.164 0.000 0.957 51 S CB -0.823 62.446 63.200 0.114 0.000 0.784 51 S HN 0.449 nan 8.310 nan 0.000 0.499 52 V N 1.005 121.042 119.914 0.206 0.000 2.837 52 V HA 0.768 4.889 4.120 0.001 0.000 0.310 52 V C 0.163 176.423 176.094 0.276 0.000 1.059 52 V CA -0.746 61.668 62.300 0.189 0.000 1.004 52 V CB 1.303 33.213 31.823 0.144 0.000 1.045 52 V HN 0.437 nan 8.190 nan 0.000 0.465 53 S N 2.441 118.233 115.700 0.152 0.000 2.601 53 S HA 0.532 5.003 4.470 0.001 0.000 0.271 53 S C 0.387 174.871 174.600 -0.194 0.000 1.305 53 S CA -0.027 58.206 58.200 0.055 0.000 1.022 53 S CB 0.907 64.115 63.200 0.014 0.000 0.940 53 S HN 1.669 nan 8.310 nan 0.000 0.525 54 S N 1.541 116.951 115.700 -0.484 0.000 2.617 54 S HA 0.464 4.935 4.470 0.001 0.000 0.259 54 S C -2.226 172.121 174.600 -0.422 0.000 1.301 54 S CA -1.028 56.601 58.200 -0.951 0.000 0.984 54 S CB -0.916 61.811 63.200 -0.788 0.000 0.954 54 S HN 0.803 nan 8.310 nan 0.000 0.572 55 P HA 0.291 nan 4.420 nan 0.000 0.274 55 P C -1.428 175.439 177.300 -0.722 0.000 1.237 55 P CA -0.246 62.525 63.100 -0.549 0.000 0.793 55 P CB 0.158 31.645 31.700 -0.355 0.000 0.977 56 Y N -0.041 119.986 120.300 -0.454 0.000 2.487 56 Y HA 0.500 5.050 4.550 0.000 0.000 0.337 56 Y C 0.026 175.423 175.900 -0.838 0.000 1.076 56 Y CA -0.339 57.480 58.100 -0.469 0.000 1.115 56 Y CB 1.454 39.826 38.460 -0.147 0.000 1.235 56 Y HN 0.275 nan 8.280 nan 0.000 0.468 57 Y N -0.115 119.971 120.300 -0.358 0.000 2.477 57 Y HA 0.414 4.965 4.550 0.000 0.000 0.347 57 Y C -0.454 175.046 175.900 -0.666 0.000 0.981 57 Y CA -1.488 56.276 58.100 -0.559 0.000 1.033 57 Y CB 1.981 39.867 38.460 -0.956 0.000 1.245 57 Y HN 0.552 nan 8.280 nan 0.000 0.455 58 E N 2.831 122.884 120.200 -0.245 0.000 2.191 58 E HA 0.412 4.762 4.350 0.001 0.000 0.274 58 E C -1.498 175.112 176.600 0.016 0.000 0.948 58 E CA -0.863 55.383 56.400 -0.257 0.000 0.802 58 E CB 2.747 32.256 29.700 -0.318 0.000 1.137 58 E HN 0.704 nan 8.360 nan 0.000 0.397 59 W N 3.561 124.731 121.300 -0.217 0.000 3.129 59 W HA 0.347 5.009 4.660 0.004 0.000 0.333 59 W C -3.134 173.159 176.519 -0.377 0.000 1.141 59 W CA -2.407 54.833 57.345 -0.175 0.000 1.224 59 W CB 2.050 31.599 29.460 0.149 0.000 1.393 59 W HN 0.414 nan 8.180 nan 0.000 0.499 60 P HA 0.194 nan 4.420 nan 0.000 0.271 60 P C -0.644 176.236 177.300 -0.700 0.000 1.216 60 P CA 0.275 62.774 63.100 -1.002 0.000 0.776 60 P CB 1.213 32.088 31.700 -1.374 0.000 0.881 61 I N 3.383 123.686 120.570 -0.445 0.000 2.406 61 I HA 0.329 4.499 4.170 0.001 0.000 0.290 61 I C -1.125 174.861 176.117 -0.219 0.000 0.999 61 I CA -1.022 60.074 61.300 -0.339 0.000 1.124 61 I CB 0.739 38.417 38.000 -0.537 0.000 1.289 61 I HN 0.105 nan 8.210 nan 0.000 0.441 62 L N 6.481 127.675 121.223 -0.049 0.000 2.322 62 L HA 0.379 4.719 4.340 0.001 0.000 0.279 62 L C 1.443 178.469 176.870 0.261 0.000 1.036 62 L CA -0.489 54.404 54.840 0.088 0.000 0.807 62 L CB 1.871 43.972 42.059 0.069 0.000 1.226 62 L HN 0.732 nan 8.230 nan 0.000 0.433 63 S N -0.751 115.093 115.700 0.240 0.000 2.474 63 S HA -0.154 4.317 4.470 0.001 0.000 0.235 63 S C 1.726 176.377 174.600 0.083 0.000 0.997 63 S CA 0.878 59.164 58.200 0.144 0.000 0.949 63 S CB -0.309 62.908 63.200 0.028 0.000 0.766 63 S HN 0.808 nan 8.310 nan 0.000 0.517 64 S N 0.742 116.494 115.700 0.087 0.000 2.481 64 S HA 0.337 4.808 4.470 0.001 0.000 0.231 64 S C 1.821 176.463 174.600 0.069 0.000 0.996 64 S CA 0.732 58.969 58.200 0.061 0.000 0.942 64 S CB -0.845 62.387 63.200 0.053 0.000 0.768 64 S HN 1.417 nan 8.310 nan 0.000 0.520 65 G N 0.859 109.721 108.800 0.104 0.000 2.217 65 G HA2 -0.199 3.761 3.960 0.001 0.000 0.246 65 G HA3 -0.199 3.761 3.960 0.001 0.000 0.246 65 G C -0.302 174.650 174.900 0.087 0.000 0.990 65 G CA 0.169 45.330 45.100 0.102 0.000 0.627 65 G HN 0.568 nan 8.290 nan 0.000 0.522 66 D N 0.255 120.702 120.400 0.078 0.000 2.329 66 D HA 0.473 5.114 4.640 0.001 0.000 0.246 66 D C 0.659 177.015 176.300 0.094 0.000 1.111 66 D CA -0.244 53.800 54.000 0.072 0.000 0.941 66 D CB 1.976 42.809 40.800 0.054 0.000 1.169 66 D HN 0.090 nan 8.370 nan 0.000 0.441 67 V N 1.875 121.854 119.914 0.109 0.000 2.583 67 V HA -0.052 4.069 4.120 0.001 0.000 0.287 67 V C 0.028 176.221 176.094 0.166 0.000 1.051 67 V CA -0.490 61.917 62.300 0.179 0.000 1.010 67 V CB 0.528 32.473 31.823 0.204 0.000 0.988 67 V HN 0.389 nan 8.190 nan 0.000 0.478 68 Y N 4.384 124.695 120.300 0.019 0.000 2.717 68 Y HA 0.152 4.701 4.550 -0.001 0.000 0.330 68 Y C 1.214 177.131 175.900 0.029 0.000 1.217 68 Y CA 0.684 58.695 58.100 -0.148 0.000 1.506 68 Y CB 0.926 39.000 38.460 -0.644 0.000 1.268 68 Y HN 0.710 nan 8.280 nan 0.000 0.561 69 S N 2.758 118.064 115.700 -0.656 0.000 2.993 69 S HA 0.611 5.082 4.470 0.001 0.000 0.257 69 S C 0.201 174.470 174.600 -0.551 0.000 0.997 69 S CA -0.051 57.913 58.200 -0.393 0.000 1.191 69 S CB -0.145 62.970 63.200 -0.141 0.000 1.143 69 S HN 1.530 nan 8.310 nan 0.000 0.655 70 G N -0.482 107.594 108.800 -1.206 0.000 2.355 70 G HA2 0.483 4.444 3.960 0.001 0.000 0.619 70 G HA3 0.483 4.444 3.960 0.001 0.000 0.619 70 G C 0.130 174.830 174.900 -0.333 0.000 1.337 70 G CA -0.099 44.646 45.100 -0.592 0.000 0.993 70 G HN 1.893 nan 8.290 nan 0.000 0.599 71 G N -1.036 107.766 108.800 0.004 0.000 2.584 71 G HA2 0.272 4.233 3.960 0.001 0.000 0.229 71 G HA3 0.272 4.233 3.960 0.001 0.000 0.229 71 G C 0.618 175.666 174.900 0.248 0.000 1.320 71 G CA 0.815 45.971 45.100 0.094 0.000 0.891 71 G HN 2.316 nan 8.290 nan 0.000 0.573 72 S N 1.692 117.502 115.700 0.183 0.000 2.516 72 S HA 0.470 4.941 4.470 0.001 0.000 0.282 72 S C 0.003 174.725 174.600 0.203 0.000 1.286 72 S CA 0.037 58.339 58.200 0.169 0.000 1.066 72 S CB 0.938 64.196 63.200 0.097 0.000 0.884 72 S HN 0.641 nan 8.310 nan 0.000 0.491 73 P HA 0.226 nan 4.420 nan 0.000 0.245 73 P C 0.896 178.091 177.300 -0.175 0.000 1.206 73 P CA 0.598 63.536 63.100 -0.271 0.000 0.781 73 P CB -0.472 30.939 31.700 -0.482 0.000 0.994 74 G N 0.689 109.471 108.800 -0.030 0.000 2.698 74 G HA2 -0.130 3.831 3.960 0.001 0.000 0.233 74 G HA3 -0.130 3.831 3.960 0.001 0.000 0.233 74 G C 0.707 175.628 174.900 0.035 0.000 1.352 74 G CA -0.119 44.984 45.100 0.005 0.000 0.879 74 G HN 0.356 nan 8.290 nan 0.000 0.567 75 A N -0.730 122.133 122.820 0.071 0.000 2.303 75 A HA 0.471 4.792 4.320 0.001 0.000 0.217 75 A C 0.581 178.218 177.584 0.088 0.000 1.205 75 A CA 1.334 53.459 52.037 0.147 0.000 0.875 75 A CB 0.120 19.212 19.000 0.153 0.000 0.910 75 A HN 0.622 nan 8.150 nan 0.000 0.501 76 D N 0.650 121.056 120.400 0.009 0.000 2.181 76 D HA 0.577 5.218 4.640 0.001 0.000 0.248 76 D C -0.135 176.033 176.300 -0.220 0.000 1.020 76 D CA -0.086 53.876 54.000 -0.064 0.000 0.891 76 D CB 1.074 41.865 40.800 -0.014 0.000 1.187 76 D HN 0.051 nan 8.370 nan 0.000 0.443 77 R N 0.220 120.546 120.500 -0.290 0.000 2.698 77 R HA 0.482 4.823 4.340 0.001 0.000 0.275 77 R C -0.850 175.199 176.300 -0.418 0.000 1.001 77 R CA -0.957 54.910 56.100 -0.389 0.000 0.896 77 R CB 1.692 31.719 30.300 -0.455 0.000 1.218 77 R HN 0.330 nan 8.270 nan 0.000 0.462 78 V N -0.935 118.789 119.914 -0.317 0.000 2.472 78 V HA 0.672 4.792 4.120 0.001 0.000 0.290 78 V C 0.038 175.974 176.094 -0.263 0.000 1.037 78 V CA -0.831 61.299 62.300 -0.284 0.000 0.908 78 V CB 1.849 33.599 31.823 -0.122 0.000 0.985 78 V HN 0.356 nan 8.190 nan 0.000 0.454 79 V N 6.345 126.014 119.914 -0.408 0.000 2.384 79 V HA 0.642 4.763 4.120 0.001 0.000 0.287 79 V C -0.243 175.667 176.094 -0.306 0.000 1.020 79 V CA -0.253 61.734 62.300 -0.521 0.000 0.850 79 V CB 0.777 32.051 31.823 -0.914 0.000 0.987 79 V HN 0.949 nan 8.190 nan 0.000 0.436 80 F N 3.238 123.095 119.950 -0.155 0.000 2.611 80 F HA 0.876 5.403 4.527 0.001 0.000 0.324 80 F C -0.196 175.673 175.800 0.114 0.000 1.061 80 F CA -1.125 56.839 58.000 -0.061 0.000 0.954 80 F CB 1.319 40.288 39.000 -0.052 0.000 1.301 80 F HN 0.478 nan 8.300 nan 0.000 0.482 81 N N -0.220 118.678 118.700 0.330 0.000 2.725 81 N HA 0.247 4.987 4.740 0.001 0.000 0.312 81 N C 0.413 176.170 175.510 0.413 0.000 1.295 81 N CA -0.481 52.732 53.050 0.271 0.000 0.914 81 N CB 0.339 38.912 38.487 0.143 0.000 1.177 81 N HN 0.752 nan 8.380 nan 0.000 0.601 82 E N -0.903 119.494 120.200 0.328 0.000 2.204 82 E HA -0.041 4.310 4.350 0.001 0.000 0.195 82 E C 0.211 177.011 176.600 0.334 0.000 0.990 82 E CA 1.120 57.755 56.400 0.390 0.000 0.821 82 E CB -0.259 29.612 29.700 0.285 0.000 0.750 82 E HN 0.507 nan 8.360 nan 0.000 0.477 83 N N 0.654 119.451 118.700 0.160 0.000 2.383 83 N HA -0.019 4.722 4.740 0.001 0.000 0.192 83 N C -0.391 175.010 175.510 -0.180 0.000 1.141 83 N CA 0.348 53.416 53.050 0.030 0.000 0.851 83 N CB -0.208 38.291 38.487 0.020 0.000 0.976 83 N HN 0.299 nan 8.380 nan 0.000 0.465 84 N N 0.645 119.159 118.700 -0.309 0.000 2.758 84 N HA -0.205 4.536 4.740 0.001 0.000 0.248 84 N C -1.210 174.124 175.510 -0.293 0.000 1.076 84 N CA 0.199 52.842 53.050 -0.678 0.000 0.696 84 N CB -0.611 37.088 38.487 -1.314 0.000 0.979 84 N HN 0.384 nan 8.380 nan 0.000 0.550 85 Q N 0.803 120.551 119.800 -0.087 0.000 2.282 85 Q HA 0.405 4.745 4.340 0.001 0.000 0.260 85 Q C -0.404 175.595 176.000 -0.001 0.000 0.964 85 Q CA -0.833 54.943 55.803 -0.044 0.000 0.880 85 Q CB 2.118 30.853 28.738 -0.004 0.000 1.286 85 Q HN 0.254 nan 8.270 nan 0.000 0.445 86 L N 1.934 123.134 121.223 -0.039 0.000 2.361 86 L HA 0.224 4.565 4.340 0.001 0.000 0.278 86 L C 0.416 177.215 176.870 -0.120 0.000 1.113 86 L CA 0.671 55.470 54.840 -0.070 0.000 0.849 86 L CB 0.753 42.762 42.059 -0.083 0.000 1.155 86 L HN 0.866 nan 8.230 nan 0.000 0.452 87 A N 3.702 126.358 122.820 -0.272 0.000 1.911 87 A HA 0.650 4.971 4.320 0.001 0.000 0.212 87 A C 0.926 178.207 177.584 -0.505 0.000 1.189 87 A CA 0.882 52.615 52.037 -0.506 0.000 0.639 87 A CB -0.436 17.890 19.000 -1.123 0.000 0.839 87 A HN 0.995 nan 8.150 nan 0.000 0.449 88 G N -2.594 105.888 108.800 -0.531 0.000 2.313 88 G HA2 0.443 4.404 3.960 0.001 0.000 0.296 88 G HA3 0.443 4.404 3.960 0.001 0.000 0.296 88 G C -1.779 172.831 174.900 -0.484 0.000 1.356 88 G CA -0.030 44.855 45.100 -0.359 0.000 0.833 88 G HN 0.567 nan 8.290 nan 0.000 0.552 89 V N 1.174 120.808 119.914 -0.467 0.000 2.448 89 V HA 0.722 4.843 4.120 0.001 0.000 0.295 89 V C 0.425 176.292 176.094 -0.378 0.000 1.025 89 V CA -0.554 61.435 62.300 -0.518 0.000 0.859 89 V CB 0.906 32.288 31.823 -0.735 0.000 0.988 89 V HN 0.930 nan 8.190 nan 0.000 0.431 90 I N 1.327 121.651 120.570 -0.410 0.000 3.108 90 I HA 0.970 5.141 4.170 0.001 0.000 0.312 90 I C -0.478 175.569 176.117 -0.117 0.000 1.095 90 I CA -0.534 60.575 61.300 -0.318 0.000 1.000 90 I CB 2.671 40.334 38.000 -0.560 0.000 1.229 90 I HN 0.574 nan 8.210 nan 0.000 0.454 91 T N -0.568 114.062 114.554 0.128 0.000 2.889 91 T HA 0.384 4.735 4.350 0.001 0.000 0.315 91 T C 0.030 174.859 174.700 0.215 0.000 1.291 91 T CA -0.387 61.822 62.100 0.182 0.000 1.028 91 T CB 1.281 70.218 68.868 0.115 0.000 1.235 91 T HN 0.734 nan 8.240 nan 0.000 0.491 92 H N 1.563 120.707 119.070 0.122 0.000 2.512 92 H HA 0.169 4.728 4.556 0.005 0.000 0.279 92 H C 0.794 176.123 175.328 0.003 0.000 0.999 92 H CA 0.635 56.636 56.048 -0.080 0.000 1.283 92 H CB 0.059 29.718 29.762 -0.171 0.000 1.421 92 H HN 0.492 nan 8.280 nan 0.000 0.554 93 T N 0.472 115.118 114.554 0.154 0.000 2.831 93 T HA 0.234 4.585 4.350 0.001 0.000 0.291 93 T C 1.201 175.958 174.700 0.095 0.000 0.981 93 T CA 0.944 63.106 62.100 0.105 0.000 1.174 93 T CB 0.344 69.266 68.868 0.090 0.000 0.929 93 T HN 0.632 nan 8.240 nan 0.000 0.532 94 G N 2.031 110.875 108.800 0.074 0.000 2.159 94 G HA2 -0.015 3.946 3.960 0.001 0.000 0.256 94 G HA3 -0.015 3.946 3.960 0.001 0.000 0.256 94 G C 0.104 175.051 174.900 0.078 0.000 0.977 94 G CA -0.117 45.024 45.100 0.068 0.000 0.652 94 G HN 1.181 nan 8.290 nan 0.000 0.531 95 A N 0.021 122.892 122.820 0.087 0.000 2.365 95 A HA 0.882 5.203 4.320 0.001 0.000 0.318 95 A C 0.455 178.072 177.584 0.055 0.000 1.091 95 A CA 0.608 52.700 52.037 0.091 0.000 0.763 95 A CB 1.214 20.295 19.000 0.136 0.000 1.248 95 A HN 1.844 nan 8.150 nan 0.000 0.442 96 S N 1.788 117.513 115.700 0.042 0.000 2.564 96 S HA 0.563 5.033 4.470 0.001 0.000 0.278 96 S C 1.015 175.614 174.600 -0.001 0.000 1.333 96 S CA 0.257 58.467 58.200 0.016 0.000 1.048 96 S CB 0.514 63.723 63.200 0.015 0.000 0.900 96 S HN 2.654 nan 8.310 nan 0.000 0.505 97 G N 3.565 112.348 108.800 -0.027 0.000 2.611 97 G HA2 -0.368 3.592 3.960 0.001 0.000 0.301 97 G HA3 -0.368 3.592 3.960 0.001 0.000 0.301 97 G C 0.101 174.932 174.900 -0.115 0.000 1.233 97 G CA 0.489 45.555 45.100 -0.056 0.000 0.993 97 G HN 1.428 nan 8.290 nan 0.000 0.553 98 N N 1.398 120.028 118.700 -0.116 0.000 2.279 98 N HA 0.231 4.972 4.740 0.001 0.000 0.226 98 N C 0.282 175.764 175.510 -0.047 0.000 1.126 98 N CA -0.007 52.911 53.050 -0.220 0.000 0.846 98 N CB 0.152 38.545 38.487 -0.157 0.000 1.050 98 N HN 0.469 nan 8.380 nan 0.000 0.502 99 N N 0.367 119.081 118.700 0.024 0.000 2.381 99 N HA 0.283 5.024 4.740 0.001 0.000 0.254 99 N C -0.796 174.754 175.510 0.067 0.000 1.264 99 N CA 0.146 53.260 53.050 0.107 0.000 0.942 99 N CB 0.503 39.058 38.487 0.114 0.000 1.190 99 N HN 0.052 nan 8.380 nan 0.000 0.495 100 F N -0.758 119.362 119.950 0.284 0.000 2.593 100 F HA 0.534 5.063 4.527 0.004 0.000 0.320 100 F C 0.183 176.198 175.800 0.359 0.000 1.060 100 F CA -0.857 57.298 58.000 0.259 0.000 0.940 100 F CB 1.536 40.714 39.000 0.297 0.000 1.268 100 F HN 0.111 nan 8.300 nan 0.000 0.475 101 V N -1.732 118.486 119.914 0.507 0.000 3.007 101 V HA 0.577 4.698 4.120 0.001 0.000 0.311 101 V C -0.709 175.465 176.094 0.133 0.000 1.120 101 V CA -1.108 61.422 62.300 0.383 0.000 0.980 101 V CB 1.708 33.667 31.823 0.226 0.000 1.033 101 V HN 0.750 nan 8.190 nan 0.000 0.429 102 E N 0.765 120.923 120.200 -0.071 0.000 2.383 102 E HA 0.306 4.657 4.350 0.001 0.000 0.264 102 E C -0.797 175.771 176.600 -0.054 0.000 1.050 102 E CA -0.383 55.871 56.400 -0.244 0.000 0.896 102 E CB 1.334 30.838 29.700 -0.328 0.000 0.982 102 E HN 0.844 nan 8.360 nan 0.000 0.424 103 c N 3.094 121.673 118.600 -0.035 0.000 2.499 103 c HA 0.166 4.737 4.570 0.001 0.000 0.386 103 c C 1.221 175.372 174.090 0.102 0.000 1.293 103 c CA -0.654 55.715 56.329 0.067 0.000 1.884 103 c CB -0.720 41.858 42.510 0.113 0.000 2.509 103 c HN 0.704 nan 8.230 nan 0.000 0.566 104 T N 0.000 114.601 114.554 0.078 0.000 3.816 104 T HA 0.000 4.351 4.350 0.001 0.000 0.228 104 T CA 0.000 62.131 62.100 0.052 0.000 1.349 104 T CB 0.000 68.888 68.868 0.032 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658