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 1fzu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRAVF 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 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 c N 1.142 119.728 118.600 -0.023 0.000 2.388 2 c HA 0.497 5.082 4.570 0.025 0.000 0.362 2 c C 1.159 175.223 174.090 -0.044 0.000 1.266 2 c CA -0.319 56.003 56.329 -0.012 0.000 2.028 2 c CB 0.391 42.896 42.510 -0.009 0.000 2.440 2 c HN 0.861 nan 8.230 nan 0.000 0.547 3 D N -0.125 120.251 120.400 -0.039 0.000 2.249 3 D HA 0.039 4.694 4.640 0.025 0.000 0.205 3 D C -0.398 175.607 176.300 -0.492 0.000 0.962 3 D CA 1.513 55.372 54.000 -0.235 0.000 0.860 3 D CB 0.232 40.925 40.800 -0.179 0.000 0.955 3 D HN 0.676 nan 8.370 nan 0.000 0.505 4 Y N -0.649 119.688 120.300 0.062 0.000 2.433 4 Y HA 0.308 4.873 4.550 0.026 0.000 0.337 4 Y C -0.351 175.602 175.900 0.088 0.000 1.026 4 Y CA -0.809 57.338 58.100 0.079 0.000 1.037 4 Y CB 2.267 40.795 38.460 0.114 0.000 1.245 4 Y HN -0.430 nan 8.280 nan 0.000 0.443 5 T N 2.575 117.240 114.554 0.185 0.000 2.815 5 T HA 0.371 4.736 4.350 0.025 0.000 0.289 5 T C -1.028 173.738 174.700 0.110 0.000 1.000 5 T CA -0.455 61.701 62.100 0.092 0.000 0.958 5 T CB 0.189 69.075 68.868 0.030 0.000 0.944 5 T HN 0.653 nan 8.240 nan 0.000 0.442 6 c N 4.113 122.779 118.600 0.109 0.000 2.250 6 c HA 0.769 5.354 4.570 0.025 0.000 0.319 6 c C 1.656 175.784 174.090 0.063 0.000 1.124 6 c CA -0.101 56.299 56.329 0.119 0.000 1.527 6 c CB -0.966 41.671 42.510 0.213 0.000 2.001 6 c HN 1.289 nan 8.230 nan 0.000 0.435 7 G N 3.993 112.823 108.800 0.050 0.000 2.574 7 G HA2 -0.295 3.679 3.960 0.025 0.000 0.301 7 G HA3 -0.295 3.679 3.960 0.025 0.000 0.301 7 G C 1.107 176.010 174.900 0.006 0.000 1.166 7 G CA 0.632 45.752 45.100 0.033 0.000 0.971 7 G HN 0.629 nan 8.290 nan 0.000 0.542 8 S N 1.880 117.574 115.700 -0.009 0.000 2.535 8 S HA 0.200 4.684 4.470 0.025 0.000 0.214 8 S C 0.619 175.171 174.600 -0.080 0.000 0.980 8 S CA 0.064 58.244 58.200 -0.033 0.000 0.907 8 S CB 0.045 63.231 63.200 -0.024 0.000 0.790 8 S HN 0.571 nan 8.310 nan 0.000 0.510 9 N N 1.622 120.254 118.700 -0.113 0.000 2.488 9 N HA 0.195 4.950 4.740 0.025 0.000 0.274 9 N C -0.851 174.415 175.510 -0.407 0.000 1.111 9 N CA -0.074 52.803 53.050 -0.288 0.000 0.974 9 N CB 1.104 39.395 38.487 -0.327 0.000 1.089 9 N HN 0.147 nan 8.380 nan 0.000 0.465 10 c N 4.585 122.907 118.600 -0.463 0.000 2.281 10 c HA 0.554 5.139 4.570 0.025 0.000 0.325 10 c C -1.118 172.720 174.090 -0.420 0.000 1.282 10 c CA -0.547 55.590 56.329 -0.320 0.000 1.640 10 c CB -1.637 40.780 42.510 -0.156 0.000 2.288 10 c HN 0.566 nan 8.230 nan 0.000 0.507 11 Y N 3.631 123.978 120.300 0.078 0.000 2.446 11 Y HA 0.564 5.130 4.550 0.028 0.000 0.345 11 Y C 0.708 176.690 175.900 0.137 0.000 0.984 11 Y CA -0.477 57.682 58.100 0.098 0.000 1.058 11 Y CB 1.862 40.383 38.460 0.102 0.000 1.220 11 Y HN 0.746 nan 8.280 nan 0.000 0.455 12 S N -0.412 115.456 115.700 0.280 0.000 2.713 12 S HA 0.344 4.829 4.470 0.025 0.000 0.283 12 S C 0.811 175.551 174.600 0.234 0.000 1.161 12 S CA -0.456 57.859 58.200 0.192 0.000 0.999 12 S CB 1.516 64.784 63.200 0.112 0.000 1.039 12 S HN 0.583 nan 8.310 nan 0.000 0.548 13 S N 1.227 117.037 115.700 0.184 0.000 2.399 13 S HA -0.121 4.363 4.470 0.025 0.000 0.231 13 S C 2.228 176.888 174.600 0.099 0.000 1.022 13 S CA 1.490 59.803 58.200 0.189 0.000 0.983 13 S CB -0.769 62.505 63.200 0.124 0.000 0.803 13 S HN 0.913 nan 8.310 nan 0.000 0.480 14 S N 1.927 117.673 115.700 0.076 0.000 2.382 14 S HA -0.147 4.338 4.470 0.025 0.000 0.228 14 S C 1.375 176.002 174.600 0.044 0.000 1.027 14 S CA 1.130 59.358 58.200 0.046 0.000 0.991 14 S CB -0.482 62.743 63.200 0.042 0.000 0.823 14 S HN 0.352 nan 8.310 nan 0.000 0.469 15 D N 1.692 122.137 120.400 0.075 0.000 2.097 15 D HA -0.050 4.605 4.640 0.025 0.000 0.195 15 D C 2.197 178.484 176.300 -0.021 0.000 0.989 15 D CA 1.320 55.361 54.000 0.068 0.000 0.827 15 D CB -0.522 40.383 40.800 0.175 0.000 0.966 15 D HN 0.356 nan 8.370 nan 0.000 0.456 16 V N 0.955 120.832 119.914 -0.061 0.000 2.343 16 V HA -0.197 3.938 4.120 0.025 0.000 0.247 16 V C 2.543 178.578 176.094 -0.097 0.000 1.051 16 V CA 1.573 63.780 62.300 -0.156 0.000 1.036 16 V CB -0.553 31.114 31.823 -0.259 0.000 0.654 16 V HN 0.114 nan 8.190 nan 0.000 0.451 17 S N -0.135 115.531 115.700 -0.057 0.000 2.368 17 S HA -0.208 4.277 4.470 0.025 0.000 0.225 17 S C 2.101 176.661 174.600 -0.067 0.000 1.030 17 S CA 2.007 60.167 58.200 -0.066 0.000 0.999 17 S CB -0.450 62.725 63.200 -0.041 0.000 0.844 17 S HN 0.684 nan 8.310 nan 0.000 0.459 18 T N 2.284 116.820 114.554 -0.030 0.000 2.746 18 T HA -0.014 4.351 4.350 0.025 0.000 0.267 18 T C 2.151 176.855 174.700 0.007 0.000 1.039 18 T CA 1.219 63.312 62.100 -0.011 0.000 1.142 18 T CB -0.471 68.408 68.868 0.020 0.000 0.866 18 T HN 0.461 nan 8.240 nan 0.000 0.444 19 A N 1.167 124.011 122.820 0.039 0.000 1.873 19 A HA -0.148 4.187 4.320 0.025 0.000 0.215 19 A C 2.281 179.897 177.584 0.053 0.000 1.186 19 A CA 1.817 53.962 52.037 0.179 0.000 0.616 19 A CB -0.767 18.327 19.000 0.157 0.000 0.823 19 A HN 0.552 nan 8.150 nan 0.000 0.442 20 Q N -0.485 119.269 119.800 -0.077 0.000 2.084 20 Q HA -0.152 4.203 4.340 0.025 0.000 0.202 20 Q C 2.178 177.903 176.000 -0.459 0.000 0.978 20 Q CA 1.681 57.315 55.803 -0.282 0.000 0.844 20 Q CB -0.359 28.233 28.738 -0.242 0.000 0.898 20 Q HN 0.596 nan 8.270 nan 0.000 0.426 21 A N 0.697 123.346 122.820 -0.284 0.000 1.908 21 A HA -0.149 4.186 4.320 0.025 0.000 0.218 21 A C 2.253 179.674 177.584 -0.272 0.000 1.181 21 A CA 1.779 53.674 52.037 -0.237 0.000 0.627 21 A CB -0.937 17.979 19.000 -0.140 0.000 0.818 21 A HN 0.572 nan 8.150 nan 0.000 0.445 22 A N -0.607 122.037 122.820 -0.293 0.000 1.898 22 A HA 0.180 4.514 4.320 0.025 0.000 0.216 22 A C 2.419 179.549 177.584 -0.757 0.000 1.181 22 A CA 1.827 53.658 52.037 -0.343 0.000 0.620 22 A CB -1.350 17.587 19.000 -0.106 0.000 0.819 22 A HN 0.706 nan 8.150 nan 0.000 0.442 23 G N -1.829 106.190 108.800 -1.302 0.000 2.418 23 G HA2 -0.259 3.716 3.960 0.025 0.000 0.217 23 G HA3 -0.259 3.716 3.960 0.025 0.000 0.217 23 G C 1.564 176.059 174.900 -0.676 0.000 1.158 23 G CA 1.242 45.409 45.100 -1.556 0.000 0.771 23 G HN 0.537 nan 8.290 nan 0.000 0.545 24 Y N 1.338 121.079 120.300 -0.932 0.000 2.224 24 Y HA -0.048 4.505 4.550 0.004 0.000 0.289 24 Y C 2.742 178.453 175.900 -0.314 0.000 1.146 24 Y CA 2.025 59.715 58.100 -0.682 0.000 1.182 24 Y CB -0.105 37.902 38.460 -0.755 0.000 0.983 24 Y HN 0.161 nan 8.280 nan 0.000 0.524 25 K N 0.106 120.312 120.400 -0.324 0.000 2.057 25 K HA -0.171 4.164 4.320 0.025 0.000 0.207 25 K C 2.031 178.462 176.600 -0.281 0.000 1.049 25 K CA 1.683 57.800 56.287 -0.282 0.000 0.931 25 K CB -0.376 32.013 32.500 -0.186 0.000 0.714 25 K HN 0.411 nan 8.250 nan 0.000 0.440 26 L N 0.001 121.063 121.223 -0.268 0.000 2.046 26 L HA -0.203 4.151 4.340 0.025 0.000 0.208 26 L C 2.685 179.464 176.870 -0.151 0.000 1.077 26 L CA 1.591 56.330 54.840 -0.169 0.000 0.747 26 L CB -0.671 41.310 42.059 -0.130 0.000 0.896 26 L HN 0.396 nan 8.230 nan 0.000 0.432 27 H N 0.303 119.210 119.070 -0.271 0.000 2.319 27 H HA -0.176 4.392 4.556 0.020 0.000 0.299 27 H C 2.134 177.256 175.328 -0.343 0.000 1.092 27 H CA 1.739 57.609 56.048 -0.296 0.000 1.302 27 H CB 0.143 29.692 29.762 -0.354 0.000 1.373 27 H HN 0.150 nan 8.280 nan 0.000 0.497 28 E N 0.207 120.017 120.200 -0.649 0.000 2.150 28 E HA -0.115 4.250 4.350 0.025 0.000 0.193 28 E C 1.271 177.647 176.600 -0.374 0.000 0.985 28 E CA 1.060 57.100 56.400 -0.599 0.000 0.814 28 E CB -0.110 29.263 29.700 -0.545 0.000 0.752 28 E HN 0.653 nan 8.360 nan 0.000 0.466 29 D N -0.433 119.798 120.400 -0.281 0.000 2.340 29 D HA 0.068 4.722 4.640 0.025 0.000 0.220 29 D C 0.806 177.017 176.300 -0.148 0.000 1.039 29 D CA 0.698 54.590 54.000 -0.179 0.000 0.866 29 D CB 0.255 40.976 40.800 -0.131 0.000 0.913 29 D HN 0.235 nan 8.370 nan 0.000 0.523 30 G N 0.472 109.159 108.800 -0.188 0.000 2.273 30 G HA2 -0.186 3.789 3.960 0.025 0.000 0.280 30 G HA3 -0.186 3.789 3.960 0.025 0.000 0.280 30 G C 0.258 175.131 174.900 -0.044 0.000 1.047 30 G CA 0.714 45.742 45.100 -0.120 0.000 0.869 30 G HN 0.652 nan 8.290 nan 0.000 0.502 31 E N -1.072 119.112 120.200 -0.027 0.000 2.299 31 E HA 0.945 5.310 4.350 0.025 0.000 0.265 31 E C 0.156 176.811 176.600 0.091 0.000 0.911 31 E CA 0.007 56.422 56.400 0.026 0.000 0.789 31 E CB 1.823 31.530 29.700 0.012 0.000 1.246 31 E HN 1.632 nan 8.360 nan 0.000 0.427 32 T N -2.693 111.939 114.554 0.131 0.000 2.896 32 T HA 0.772 5.137 4.350 0.025 0.000 0.297 32 T C -0.127 174.711 174.700 0.229 0.000 1.108 32 T CA -0.089 62.143 62.100 0.220 0.000 1.004 32 T CB 0.812 69.800 68.868 0.201 0.000 1.159 32 T HN 1.578 nan 8.240 nan 0.000 0.499 33 V N -2.208 117.909 119.914 0.338 0.000 2.962 33 V HA 1.002 5.137 4.120 0.025 0.000 0.313 33 V C 0.350 176.647 176.094 0.338 0.000 1.099 33 V CA -0.110 62.359 62.300 0.282 0.000 0.971 33 V CB 0.705 32.690 31.823 0.270 0.000 1.028 33 V HN 2.202 nan 8.190 nan 0.000 0.430 34 G N 2.458 111.389 108.800 0.219 0.000 2.712 34 G HA2 0.018 3.993 3.960 0.025 0.000 0.686 34 G HA3 0.018 3.993 3.960 0.025 0.000 0.686 34 G C 0.533 175.536 174.900 0.172 0.000 1.321 34 G CA 0.365 45.622 45.100 0.262 0.000 0.813 34 G HN 2.363 nan 8.290 nan 0.000 0.599 35 S N -0.149 115.636 115.700 0.141 0.000 2.442 35 S HA -0.103 4.382 4.470 0.025 0.000 0.236 35 S C 1.554 176.175 174.600 0.035 0.000 1.007 35 S CA 1.700 59.947 58.200 0.079 0.000 0.965 35 S CB -0.057 63.187 63.200 0.073 0.000 0.773 35 S HN 0.664 nan 8.310 nan 0.000 0.504 36 N N 1.339 120.047 118.700 0.015 0.000 2.336 36 N HA 0.216 4.971 4.740 0.025 0.000 0.189 36 N C -0.457 174.864 175.510 -0.314 0.000 1.113 36 N CA 0.376 53.331 53.050 -0.159 0.000 0.858 36 N CB 0.043 38.426 38.487 -0.174 0.000 0.970 36 N HN 0.306 nan 8.380 nan 0.000 0.471 37 S N 0.789 116.423 115.700 -0.110 0.000 3.477 37 S HA -0.215 4.270 4.470 0.025 0.000 0.426 37 S C -0.777 173.865 174.600 0.069 0.000 0.874 37 S CA 0.307 58.515 58.200 0.014 0.000 1.341 37 S CB -1.671 61.545 63.200 0.026 0.000 0.917 37 S HN 0.317 nan 8.310 nan 0.000 0.607 38 Y N 1.736 122.266 120.300 0.384 0.000 2.334 38 Y HA 0.534 5.097 4.550 0.022 0.000 0.328 38 Y C -1.581 174.682 175.900 0.604 0.000 1.130 38 Y CA -2.210 56.143 58.100 0.422 0.000 1.163 38 Y CB 0.827 39.411 38.460 0.206 0.000 1.207 38 Y HN 0.162 nan 8.280 nan 0.000 0.471 39 P HA 0.219 nan 4.420 nan 0.000 0.281 39 P C -1.283 176.286 177.300 0.448 0.000 1.249 39 P CA -0.130 63.356 63.100 0.643 0.000 0.810 39 P CB 1.590 33.615 31.700 0.542 0.000 1.008 40 H N -1.427 117.891 119.070 0.415 0.000 2.985 40 H HA 0.528 5.098 4.556 0.023 0.000 0.360 40 H C -0.498 175.021 175.328 0.318 0.000 1.221 40 H CA -1.344 54.896 56.048 0.320 0.000 1.121 40 H CB 0.756 30.620 29.762 0.169 0.000 1.854 40 H HN 0.205 nan 8.280 nan 0.000 0.551 41 K N 0.857 121.533 120.400 0.460 0.000 2.489 41 K HA 0.021 4.356 4.320 0.025 0.000 0.278 41 K C -1.272 175.446 176.600 0.197 0.000 1.000 41 K CA -0.023 56.335 56.287 0.118 0.000 1.012 41 K CB 0.137 32.642 32.500 0.008 0.000 0.903 41 K HN 0.655 nan 8.250 nan 0.000 0.485 42 Y N 3.983 124.227 120.300 -0.093 0.000 2.334 42 Y HA 0.220 4.783 4.550 0.021 0.000 0.336 42 Y C 0.023 175.873 175.900 -0.083 0.000 0.960 42 Y CA -0.386 57.680 58.100 -0.057 0.000 1.164 42 Y CB 0.969 39.368 38.460 -0.100 0.000 1.155 42 Y HN 0.746 nan 8.280 nan 0.000 0.478 43 N N 3.523 121.766 118.700 -0.761 0.000 2.463 43 N HA -0.101 4.654 4.740 0.025 0.000 0.181 43 N C -0.141 174.932 175.510 -0.729 0.000 1.078 43 N CA 0.474 53.089 53.050 -0.726 0.000 0.902 43 N CB -0.029 37.857 38.487 -1.002 0.000 0.970 43 N HN 0.661 nan 8.380 nan 0.000 0.451 44 N N -0.390 117.620 118.700 -1.151 0.000 2.756 44 N HA -0.215 4.540 4.740 0.025 0.000 0.248 44 N C -0.385 174.899 175.510 -0.376 0.000 1.062 44 N CA 0.211 52.888 53.050 -0.621 0.000 0.696 44 N CB -1.485 36.894 38.487 -0.179 0.000 0.946 44 N HN 0.296 nan 8.380 nan 0.000 0.548 45 Y N 0.027 120.142 120.300 -0.308 0.000 2.274 45 Y HA -0.093 4.474 4.550 0.028 0.000 0.290 45 Y C 2.070 177.837 175.900 -0.222 0.000 1.145 45 Y CA 1.422 59.408 58.100 -0.190 0.000 1.203 45 Y CB -0.175 38.217 38.460 -0.114 0.000 0.984 45 Y HN 0.306 nan 8.280 nan 0.000 0.533 46 E N -0.627 119.466 120.200 -0.177 0.000 2.204 46 E HA 0.016 4.381 4.350 0.025 0.000 0.195 46 E C 1.810 178.096 176.600 -0.523 0.000 0.990 46 E CA 1.047 57.181 56.400 -0.444 0.000 0.821 46 E CB -0.491 28.619 29.700 -0.982 0.000 0.750 46 E HN 0.423 nan 8.360 nan 0.000 0.477 47 G N 0.066 108.591 108.800 -0.458 0.000 2.212 47 G HA2 -0.265 3.709 3.960 0.025 0.000 0.255 47 G HA3 -0.265 3.709 3.960 0.025 0.000 0.255 47 G C -0.282 174.403 174.900 -0.358 0.000 1.062 47 G CA -0.220 44.687 45.100 -0.323 0.000 0.815 47 G HN 0.095 nan 8.290 nan 0.000 0.497 48 F N 0.745 120.464 119.950 -0.385 0.000 2.506 48 F HA 0.283 4.823 4.527 0.023 0.000 0.351 48 F C 1.015 176.466 175.800 -0.581 0.000 1.136 48 F CA -0.782 56.888 58.000 -0.551 0.000 1.298 48 F CB 0.558 38.979 39.000 -0.966 0.000 1.145 48 F HN 0.057 nan 8.300 nan 0.000 0.593 49 D N 3.326 123.660 120.400 -0.110 0.000 2.619 49 D HA 0.069 4.724 4.640 0.025 0.000 0.224 49 D C -0.320 176.017 176.300 0.062 0.000 1.133 49 D CA 0.002 53.979 54.000 -0.038 0.000 1.017 49 D CB -0.575 40.241 40.800 0.027 0.000 1.077 49 D HN 0.023 nan 8.370 nan 0.000 0.503 50 F N 1.356 121.325 119.950 0.031 0.000 2.495 50 F HA 0.002 4.545 4.527 0.027 0.000 0.365 50 F C 2.101 177.934 175.800 0.055 0.000 1.090 50 F CA -1.110 56.881 58.000 -0.014 0.000 1.235 50 F CB 0.734 39.635 39.000 -0.164 0.000 1.119 50 F HN 0.049 nan 8.300 nan 0.000 0.562 51 S N 0.887 116.735 115.700 0.247 0.000 2.593 51 S HA 0.199 4.683 4.470 0.025 0.000 0.217 51 S C 0.253 174.941 174.600 0.147 0.000 0.966 51 S CA 0.184 58.479 58.200 0.158 0.000 0.914 51 S CB -0.836 62.427 63.200 0.104 0.000 0.776 51 S HN 0.386 nan 8.310 nan 0.000 0.523 52 V N 0.012 120.038 119.914 0.187 0.000 2.994 52 V HA 0.832 4.967 4.120 0.025 0.000 0.318 52 V C 0.173 176.412 176.094 0.241 0.000 1.085 52 V CA -0.735 61.663 62.300 0.163 0.000 0.998 52 V CB 1.335 33.224 31.823 0.111 0.000 1.063 52 V HN 0.366 nan 8.190 nan 0.000 0.447 53 S N 2.085 117.856 115.700 0.119 0.000 2.593 53 S HA 0.497 4.982 4.470 0.025 0.000 0.269 53 S C 0.407 174.876 174.600 -0.217 0.000 1.334 53 S CA 0.117 58.333 58.200 0.026 0.000 1.015 53 S CB 0.882 64.079 63.200 -0.005 0.000 0.912 53 S HN 1.933 nan 8.310 nan 0.000 0.541 54 S N 1.283 116.711 115.700 -0.453 0.000 2.681 54 S HA 0.599 5.083 4.470 0.025 0.000 0.270 54 S C -2.457 171.891 174.600 -0.420 0.000 1.209 54 S CA -1.216 56.425 58.200 -0.931 0.000 0.988 54 S CB -0.310 62.409 63.200 -0.802 0.000 1.006 54 S HN 0.797 nan 8.310 nan 0.000 0.558 55 P HA 0.267 nan 4.420 nan 0.000 0.272 55 P C -1.406 175.441 177.300 -0.754 0.000 1.230 55 P CA -0.184 62.578 63.100 -0.563 0.000 0.788 55 P CB 0.093 31.568 31.700 -0.376 0.000 0.949 56 Y N 0.072 120.103 120.300 -0.447 0.000 2.446 56 Y HA 0.500 5.070 4.550 0.033 0.000 0.338 56 Y C 0.043 175.460 175.900 -0.805 0.000 1.055 56 Y CA -0.319 57.518 58.100 -0.438 0.000 1.101 56 Y CB 1.434 39.843 38.460 -0.084 0.000 1.221 56 Y HN 0.273 nan 8.280 nan 0.000 0.460 57 Y N -0.081 120.021 120.300 -0.330 0.000 2.477 57 Y HA 0.404 4.966 4.550 0.020 0.000 0.347 57 Y C -0.487 175.039 175.900 -0.622 0.000 0.981 57 Y CA -1.538 56.255 58.100 -0.512 0.000 1.033 57 Y CB 1.965 39.902 38.460 -0.870 0.000 1.245 57 Y HN 0.554 nan 8.280 nan 0.000 0.455 58 E N 2.721 122.803 120.200 -0.197 0.000 2.191 58 E HA 0.392 4.757 4.350 0.025 0.000 0.274 58 E C -1.468 175.136 176.600 0.007 0.000 0.948 58 E CA -0.857 55.409 56.400 -0.224 0.000 0.802 58 E CB 2.632 32.188 29.700 -0.240 0.000 1.137 58 E HN 0.695 nan 8.360 nan 0.000 0.397 59 W N 3.754 124.918 121.300 -0.228 0.000 3.097 59 W HA 0.333 5.015 4.660 0.036 0.000 0.335 59 W C -3.100 173.205 176.519 -0.356 0.000 1.114 59 W CA -2.472 54.770 57.345 -0.171 0.000 1.231 59 W CB 2.069 31.630 29.460 0.167 0.000 1.388 59 W HN 0.418 nan 8.180 nan 0.000 0.485 60 P HA 0.150 nan 4.420 nan 0.000 0.268 60 P C -0.562 176.285 177.300 -0.756 0.000 1.204 60 P CA 0.414 62.873 63.100 -1.069 0.000 0.768 60 P CB 1.056 31.837 31.700 -1.530 0.000 0.842 61 I N 3.863 124.164 120.570 -0.448 0.000 2.406 61 I HA 0.320 4.505 4.170 0.025 0.000 0.290 61 I C -1.054 174.946 176.117 -0.194 0.000 0.999 61 I CA -1.020 60.085 61.300 -0.324 0.000 1.124 61 I CB 0.750 38.456 38.000 -0.491 0.000 1.289 61 I HN 0.105 nan 8.210 nan 0.000 0.441 62 L N 6.553 127.749 121.223 -0.046 0.000 2.307 62 L HA 0.365 4.720 4.340 0.025 0.000 0.282 62 L C 1.465 178.485 176.870 0.249 0.000 1.051 62 L CA -0.464 54.427 54.840 0.085 0.000 0.804 62 L CB 1.818 43.924 42.059 0.078 0.000 1.197 62 L HN 0.748 nan 8.230 nan 0.000 0.431 63 S N -0.668 115.177 115.700 0.241 0.000 2.447 63 S HA -0.152 4.333 4.470 0.025 0.000 0.233 63 S C 1.693 176.352 174.600 0.098 0.000 1.006 63 S CA 0.881 59.181 58.200 0.167 0.000 0.957 63 S CB -0.304 62.916 63.200 0.034 0.000 0.773 63 S HN 0.803 nan 8.310 nan 0.000 0.507 64 S N 0.545 116.302 115.700 0.095 0.000 2.515 64 S HA 0.372 4.857 4.470 0.025 0.000 0.231 64 S C 1.777 176.424 174.600 0.077 0.000 0.987 64 S CA 0.641 58.881 58.200 0.067 0.000 0.936 64 S CB -0.749 62.485 63.200 0.057 0.000 0.766 64 S HN 1.404 nan 8.310 nan 0.000 0.528 65 G N 0.800 109.669 108.800 0.115 0.000 2.217 65 G HA2 -0.204 3.771 3.960 0.025 0.000 0.246 65 G HA3 -0.204 3.771 3.960 0.025 0.000 0.246 65 G C -0.397 174.558 174.900 0.091 0.000 0.990 65 G CA 0.087 45.252 45.100 0.110 0.000 0.627 65 G HN 0.559 nan 8.290 nan 0.000 0.522 66 D N 0.446 120.896 120.400 0.084 0.000 2.341 66 D HA 0.471 5.126 4.640 0.025 0.000 0.245 66 D C 0.730 177.089 176.300 0.099 0.000 1.106 66 D CA -0.186 53.860 54.000 0.077 0.000 0.905 66 D CB 1.745 42.582 40.800 0.062 0.000 1.202 66 D HN 0.151 nan 8.370 nan 0.000 0.426 67 V N 2.692 122.674 119.914 0.114 0.000 2.530 67 V HA -0.040 4.095 4.120 0.025 0.000 0.282 67 V C 0.076 176.283 176.094 0.188 0.000 1.048 67 V CA -0.593 61.819 62.300 0.186 0.000 0.997 67 V CB 0.230 32.173 31.823 0.200 0.000 0.987 67 V HN 0.398 nan 8.190 nan 0.000 0.477 68 Y N 4.716 125.043 120.300 0.046 0.000 2.810 68 Y HA 0.083 4.646 4.550 0.022 0.000 0.332 68 Y C 1.323 177.264 175.900 0.068 0.000 1.243 68 Y CA 0.810 58.848 58.100 -0.104 0.000 1.537 68 Y CB 0.898 39.014 38.460 -0.574 0.000 1.265 68 Y HN 0.743 nan 8.280 nan 0.000 0.572 69 S N 2.096 117.414 115.700 -0.636 0.000 2.900 69 S HA 0.427 4.912 4.470 0.025 0.000 0.253 69 S C 0.834 175.130 174.600 -0.505 0.000 1.029 69 S CA 0.035 58.013 58.200 -0.370 0.000 1.096 69 S CB 0.277 63.395 63.200 -0.136 0.000 1.067 69 S HN 1.490 nan 8.310 nan 0.000 0.610 70 G N 0.021 108.160 108.800 -1.102 0.000 2.425 70 G HA2 0.073 4.047 3.960 0.025 0.000 0.177 70 G HA3 0.073 4.047 3.960 0.025 0.000 0.177 70 G C 0.591 175.371 174.900 -0.200 0.000 0.999 70 G CA -0.007 44.806 45.100 -0.479 0.000 0.723 70 G HN 0.891 nan 8.290 nan 0.000 0.491 71 G N 0.485 109.151 108.800 -0.223 0.000 2.783 71 G HA2 0.461 4.436 3.960 0.025 0.000 0.182 71 G HA3 0.461 4.436 3.960 0.025 0.000 0.182 71 G C 0.620 175.666 174.900 0.242 0.000 1.516 71 G CA 0.814 45.938 45.100 0.040 0.000 1.079 71 G HN 1.170 nan 8.290 nan 0.000 0.573 72 S N 1.285 117.100 115.700 0.192 0.000 2.510 72 S HA 0.251 4.735 4.470 0.025 0.000 0.279 72 S C -0.594 174.141 174.600 0.225 0.000 1.284 72 S CA -0.840 57.469 58.200 0.181 0.000 1.059 72 S CB 1.164 64.427 63.200 0.105 0.000 0.901 72 S HN 0.351 nan 8.310 nan 0.000 0.491 73 P HA 0.178 nan 4.420 nan 0.000 0.229 73 P C 1.002 178.203 177.300 -0.166 0.000 1.160 73 P CA 0.911 63.875 63.100 -0.226 0.000 0.777 73 P CB -0.602 30.900 31.700 -0.330 0.000 0.814 74 G N 0.367 109.156 108.800 -0.018 0.000 2.642 74 G HA2 -0.128 3.846 3.960 0.025 0.000 0.231 74 G HA3 -0.128 3.846 3.960 0.025 0.000 0.231 74 G C 0.789 175.716 174.900 0.045 0.000 1.338 74 G CA -0.002 45.104 45.100 0.011 0.000 0.883 74 G HN 0.385 nan 8.290 nan 0.000 0.570 75 A N -1.001 121.864 122.820 0.075 0.000 2.197 75 A HA 0.452 4.787 4.320 0.025 0.000 0.210 75 A C 0.677 178.327 177.584 0.110 0.000 1.180 75 A CA 1.502 53.631 52.037 0.153 0.000 0.846 75 A CB 0.129 19.216 19.000 0.145 0.000 0.884 75 A HN 0.647 nan 8.150 nan 0.000 0.487 76 D N 0.818 121.239 120.400 0.035 0.000 2.175 76 D HA 0.540 5.195 4.640 0.025 0.000 0.248 76 D C -0.122 176.070 176.300 -0.179 0.000 1.047 76 D CA 0.001 53.985 54.000 -0.025 0.000 0.883 76 D CB 0.970 41.794 40.800 0.040 0.000 1.180 76 D HN 0.058 nan 8.370 nan 0.000 0.438 77 R N 0.330 120.685 120.500 -0.242 0.000 2.725 77 R HA 0.744 5.098 4.340 0.025 0.000 0.277 77 R C -0.997 175.077 176.300 -0.376 0.000 0.987 77 R CA -0.975 54.912 56.100 -0.354 0.000 0.901 77 R CB 2.049 32.092 30.300 -0.429 0.000 1.207 77 R HN 0.452 nan 8.270 nan 0.000 0.463 78 A N 1.846 124.495 122.820 -0.284 0.000 2.292 78 A HA 0.620 4.955 4.320 0.025 0.000 0.319 78 A C -0.459 176.999 177.584 -0.211 0.000 1.206 78 A CA -0.609 51.290 52.037 -0.230 0.000 0.835 78 A CB 1.094 20.058 19.000 -0.060 0.000 1.164 78 A HN 0.333 nan 8.150 nan 0.000 0.505 79 V N 3.599 123.306 119.914 -0.346 0.000 2.384 79 V HA 0.606 4.741 4.120 0.025 0.000 0.287 79 V C -0.650 175.278 176.094 -0.276 0.000 1.020 79 V CA -0.249 61.776 62.300 -0.458 0.000 0.850 79 V CB 0.347 31.714 31.823 -0.760 0.000 0.987 79 V HN 0.798 nan 8.190 nan 0.000 0.436 80 F N 3.107 122.988 119.950 -0.115 0.000 2.611 80 F HA 0.872 5.405 4.527 0.010 0.000 0.324 80 F C -0.218 175.644 175.800 0.103 0.000 1.061 80 F CA -1.139 56.830 58.000 -0.052 0.000 0.954 80 F CB 1.322 40.288 39.000 -0.056 0.000 1.301 80 F HN 0.478 nan 8.300 nan 0.000 0.482 81 N N -0.287 118.594 118.700 0.302 0.000 2.725 81 N HA 0.251 5.006 4.740 0.025 0.000 0.312 81 N C 0.397 176.139 175.510 0.386 0.000 1.295 81 N CA -0.498 52.691 53.050 0.231 0.000 0.914 81 N CB 0.349 38.883 38.487 0.079 0.000 1.177 81 N HN 0.752 nan 8.380 nan 0.000 0.601 82 E N -0.776 119.605 120.200 0.302 0.000 2.265 82 E HA -0.054 4.310 4.350 0.025 0.000 0.196 82 E C 0.092 176.879 176.600 0.311 0.000 0.996 82 E CA 1.240 57.865 56.400 0.375 0.000 0.832 82 E CB -0.482 29.377 29.700 0.265 0.000 0.756 82 E HN 0.698 nan 8.360 nan 0.000 0.491 83 N N 0.144 118.938 118.700 0.157 0.000 2.276 83 N HA 0.088 4.843 4.740 0.025 0.000 0.212 83 N C -0.430 175.012 175.510 -0.112 0.000 1.127 83 N CA 0.200 53.281 53.050 0.052 0.000 0.834 83 N CB 0.018 38.522 38.487 0.028 0.000 1.014 83 N HN 0.163 nan 8.380 nan 0.000 0.491 84 N N 1.057 119.613 118.700 -0.241 0.000 2.747 84 N HA -0.216 4.538 4.740 0.025 0.000 0.249 84 N C -1.155 174.189 175.510 -0.277 0.000 1.107 84 N CA 0.211 52.893 53.050 -0.613 0.000 0.707 84 N CB -0.482 37.358 38.487 -1.078 0.000 1.054 84 N HN 0.450 nan 8.380 nan 0.000 0.555 85 Q N 0.818 120.564 119.800 -0.090 0.000 2.256 85 Q HA 0.387 4.742 4.340 0.025 0.000 0.257 85 Q C -0.253 175.738 176.000 -0.015 0.000 0.936 85 Q CA -0.767 55.005 55.803 -0.051 0.000 0.903 85 Q CB 1.985 30.715 28.738 -0.013 0.000 1.263 85 Q HN 0.272 nan 8.270 nan 0.000 0.440 86 L N 1.936 123.128 121.223 -0.052 0.000 2.361 86 L HA 0.210 4.565 4.340 0.025 0.000 0.278 86 L C 0.435 177.217 176.870 -0.147 0.000 1.113 86 L CA 0.638 55.430 54.840 -0.080 0.000 0.849 86 L CB 0.677 42.679 42.059 -0.096 0.000 1.155 86 L HN 0.848 nan 8.230 nan 0.000 0.452 87 A N 3.780 126.426 122.820 -0.292 0.000 1.943 87 A HA 0.631 4.966 4.320 0.025 0.000 0.213 87 A C 0.958 178.118 177.584 -0.708 0.000 1.181 87 A CA 0.904 52.583 52.037 -0.596 0.000 0.653 87 A CB -0.468 17.899 19.000 -1.055 0.000 0.833 87 A HN 0.989 nan 8.150 nan 0.000 0.451 88 G N -2.672 105.758 108.800 -0.616 0.000 2.328 88 G HA2 0.448 4.423 3.960 0.025 0.000 0.295 88 G HA3 0.448 4.423 3.960 0.025 0.000 0.295 88 G C -1.836 172.801 174.900 -0.439 0.000 1.413 88 G CA -0.024 44.827 45.100 -0.416 0.000 0.817 88 G HN 0.544 nan 8.290 nan 0.000 0.546 89 V N 1.275 120.964 119.914 -0.375 0.000 2.444 89 V HA 0.697 4.831 4.120 0.025 0.000 0.294 89 V C 0.345 176.246 176.094 -0.321 0.000 1.022 89 V CA -0.536 61.517 62.300 -0.411 0.000 0.850 89 V CB 0.870 32.373 31.823 -0.534 0.000 0.992 89 V HN 0.909 nan 8.190 nan 0.000 0.426 90 I N 1.429 121.780 120.570 -0.365 0.000 3.108 90 I HA 0.972 5.157 4.170 0.025 0.000 0.312 90 I C -0.477 175.586 176.117 -0.090 0.000 1.095 90 I CA -0.573 60.550 61.300 -0.294 0.000 1.000 90 I CB 2.676 40.367 38.000 -0.517 0.000 1.229 90 I HN 0.558 nan 8.210 nan 0.000 0.454 91 T N -0.699 113.941 114.554 0.143 0.000 2.889 91 T HA 0.375 4.740 4.350 0.025 0.000 0.315 91 T C 0.008 174.847 174.700 0.232 0.000 1.291 91 T CA -0.392 61.831 62.100 0.204 0.000 1.028 91 T CB 1.266 70.209 68.868 0.125 0.000 1.235 91 T HN 0.734 nan 8.240 nan 0.000 0.491 92 H N 1.549 120.703 119.070 0.139 0.000 2.535 92 H HA 0.166 4.737 4.556 0.025 0.000 0.273 92 H C 0.792 176.125 175.328 0.008 0.000 0.983 92 H CA 0.628 56.636 56.048 -0.066 0.000 1.238 92 H CB 0.076 29.734 29.762 -0.173 0.000 1.412 92 H HN 0.487 nan 8.280 nan 0.000 0.562 93 T N 0.348 114.996 114.554 0.156 0.000 2.867 93 T HA 0.243 4.608 4.350 0.025 0.000 0.297 93 T C 1.229 175.986 174.700 0.095 0.000 0.989 93 T CA 0.911 63.074 62.100 0.104 0.000 1.159 93 T CB 0.479 69.399 68.868 0.087 0.000 0.928 93 T HN 0.619 nan 8.240 nan 0.000 0.538 94 G N 1.859 110.703 108.800 0.073 0.000 2.159 94 G HA2 -0.018 3.957 3.960 0.025 0.000 0.256 94 G HA3 -0.018 3.957 3.960 0.025 0.000 0.256 94 G C 0.119 175.064 174.900 0.075 0.000 0.977 94 G CA -0.067 45.072 45.100 0.066 0.000 0.652 94 G HN 1.174 nan 8.290 nan 0.000 0.531 95 A N -0.293 122.578 122.820 0.085 0.000 2.356 95 A HA 0.882 5.217 4.320 0.025 0.000 0.323 95 A C 0.400 178.015 177.584 0.052 0.000 1.119 95 A CA 0.467 52.556 52.037 0.088 0.000 0.790 95 A CB 1.320 20.400 19.000 0.134 0.000 1.273 95 A HN 0.984 nan 8.150 nan 0.000 0.452 96 S N 0.646 116.369 115.700 0.039 0.000 2.576 96 S HA 0.500 4.984 4.470 0.025 0.000 0.276 96 S C 1.354 175.948 174.600 -0.009 0.000 1.339 96 S CA 0.392 58.599 58.200 0.011 0.000 1.039 96 S CB 0.806 64.012 63.200 0.009 0.000 0.902 96 S HN 2.156 nan 8.310 nan 0.000 0.516 97 G N 3.103 111.882 108.800 -0.036 0.000 2.672 97 G HA2 -0.380 3.595 3.960 0.025 0.000 0.324 97 G HA3 -0.380 3.595 3.960 0.025 0.000 0.324 97 G C 0.485 175.305 174.900 -0.133 0.000 1.286 97 G CA 0.968 46.026 45.100 -0.069 0.000 1.004 97 G HN 0.689 nan 8.290 nan 0.000 0.548 98 N N 1.743 120.369 118.700 -0.123 0.000 2.276 98 N HA 0.165 4.920 4.740 0.025 0.000 0.212 98 N C 0.453 175.944 175.510 -0.032 0.000 1.127 98 N CA 0.030 52.957 53.050 -0.205 0.000 0.834 98 N CB -0.097 38.317 38.487 -0.122 0.000 1.014 98 N HN 0.432 nan 8.380 nan 0.000 0.491 99 N N -0.221 118.494 118.700 0.026 0.000 2.381 99 N HA 0.138 4.893 4.740 0.025 0.000 0.254 99 N C -0.771 174.789 175.510 0.082 0.000 1.264 99 N CA 0.486 53.598 53.050 0.103 0.000 0.942 99 N CB 0.538 39.086 38.487 0.101 0.000 1.190 99 N HN -0.021 nan 8.380 nan 0.000 0.495 100 F N -0.522 119.584 119.950 0.261 0.000 2.561 100 F HA 0.475 5.018 4.527 0.027 0.000 0.321 100 F C 0.280 176.297 175.800 0.363 0.000 1.065 100 F CA -0.855 57.291 58.000 0.244 0.000 0.934 100 F CB 1.559 40.736 39.000 0.293 0.000 1.215 100 F HN 0.102 nan 8.300 nan 0.000 0.471 101 V N -1.583 118.638 119.914 0.512 0.000 3.040 101 V HA 0.604 4.738 4.120 0.025 0.000 0.312 101 V C -0.649 175.536 176.094 0.151 0.000 1.115 101 V CA -1.095 61.441 62.300 0.393 0.000 0.998 101 V CB 1.759 33.719 31.823 0.228 0.000 1.042 101 V HN 0.747 nan 8.190 nan 0.000 0.433 102 E N 0.713 120.888 120.200 -0.042 0.000 2.366 102 E HA 0.340 4.705 4.350 0.025 0.000 0.266 102 E C -0.728 175.841 176.600 -0.052 0.000 1.051 102 E CA -0.428 55.830 56.400 -0.236 0.000 0.884 102 E CB 1.387 30.898 29.700 -0.315 0.000 1.006 102 E HN 0.836 nan 8.360 nan 0.000 0.417 103 c N 2.397 120.975 118.600 -0.036 0.000 2.539 103 c HA 0.228 4.813 4.570 0.025 0.000 0.392 103 c C 1.188 175.325 174.090 0.078 0.000 1.269 103 c CA -0.598 55.766 56.329 0.058 0.000 2.250 103 c CB -0.086 42.490 42.510 0.110 0.000 2.584 103 c HN 0.741 nan 8.230 nan 0.000 0.589 104 T N 0.000 114.597 114.554 0.072 0.000 3.816 104 T HA 0.000 4.365 4.350 0.025 0.000 0.228 104 T CA 0.000 62.124 62.100 0.040 0.000 1.349 104 T CB 0.000 68.882 68.868 0.023 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658