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 7gsp_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ 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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 c N 1.131 119.738 118.600 0.012 0.000 4.693 2 c HA -0.110 4.460 4.570 0.000 0.000 0.311 2 c C 0.869 174.946 174.090 -0.021 0.000 1.174 2 c CA 0.491 56.826 56.329 0.009 0.000 2.358 2 c CB -2.444 40.059 42.510 -0.011 0.000 1.184 2 c HN 0.665 nan 8.230 nan 0.000 0.736 3 D N -0.582 119.807 120.400 -0.017 0.000 2.183 3 D HA 0.078 4.718 4.640 0.000 0.000 0.203 3 D C 0.322 176.374 176.300 -0.414 0.000 0.969 3 D CA 1.680 55.561 54.000 -0.197 0.000 0.842 3 D CB 0.111 40.833 40.800 -0.130 0.000 0.957 3 D HN 0.756 nan 8.370 nan 0.000 0.484 4 Y N -0.894 119.445 120.300 0.064 0.000 2.457 4 Y HA 0.322 4.872 4.550 -0.000 0.000 0.343 4 Y C -0.253 175.704 175.900 0.094 0.000 0.994 4 Y CA -0.827 57.319 58.100 0.076 0.000 1.031 4 Y CB 2.253 40.772 38.460 0.098 0.000 1.246 4 Y HN -0.440 nan 8.280 nan 0.000 0.449 5 T N 2.645 117.321 114.554 0.203 0.000 2.809 5 T HA 0.359 4.709 4.350 0.000 0.000 0.296 5 T C -0.977 173.802 174.700 0.132 0.000 1.015 5 T CA -0.436 61.735 62.100 0.119 0.000 0.954 5 T CB 0.032 68.930 68.868 0.050 0.000 0.950 5 T HN 0.644 nan 8.240 nan 0.000 0.450 6 c N 4.121 122.808 118.600 0.144 0.000 2.250 6 c HA 0.762 5.332 4.570 0.000 0.000 0.319 6 c C 1.672 175.815 174.090 0.087 0.000 1.124 6 c CA -0.100 56.314 56.329 0.141 0.000 1.527 6 c CB -0.904 41.744 42.510 0.230 0.000 2.001 6 c HN 1.274 nan 8.230 nan 0.000 0.435 7 G N 4.153 112.993 108.800 0.068 0.000 2.601 7 G HA2 -0.337 3.623 3.960 0.000 0.000 0.306 7 G HA3 -0.337 3.623 3.960 0.000 0.000 0.306 7 G C 1.170 176.083 174.900 0.022 0.000 1.172 7 G CA 0.867 45.996 45.100 0.047 0.000 0.966 7 G HN 1.123 nan 8.290 nan 0.000 0.542 8 S N 0.649 116.352 115.700 0.006 0.000 2.511 8 S HA 0.243 4.713 4.470 0.000 0.000 0.214 8 S C 0.665 175.227 174.600 -0.062 0.000 0.997 8 S CA 0.568 58.756 58.200 -0.020 0.000 0.908 8 S CB 0.175 63.366 63.200 -0.016 0.000 0.803 8 S HN 0.651 nan 8.310 nan 0.000 0.504 9 N N 1.581 120.230 118.700 -0.085 0.000 2.497 9 N HA 0.275 5.015 4.740 0.000 0.000 0.268 9 N C -1.010 174.309 175.510 -0.320 0.000 1.171 9 N CA -0.087 52.815 53.050 -0.247 0.000 0.948 9 N CB 0.768 39.078 38.487 -0.295 0.000 1.069 9 N HN 0.243 nan 8.380 nan 0.000 0.460 10 c N 2.933 121.297 118.600 -0.392 0.000 2.329 10 c HA 0.497 5.067 4.570 0.000 0.000 0.329 10 c C -0.617 173.243 174.090 -0.382 0.000 1.275 10 c CA -0.538 55.641 56.329 -0.251 0.000 1.726 10 c CB -0.928 41.513 42.510 -0.116 0.000 2.291 10 c HN 0.561 nan 8.230 nan 0.000 0.514 11 Y N 1.611 121.960 120.300 0.081 0.000 2.462 11 Y HA 0.534 5.084 4.550 0.000 0.000 0.346 11 Y C 0.653 176.632 175.900 0.131 0.000 0.976 11 Y CA -0.467 57.690 58.100 0.094 0.000 1.044 11 Y CB 1.586 40.100 38.460 0.089 0.000 1.230 11 Y HN 0.687 nan 8.280 nan 0.000 0.455 12 S N -0.321 115.535 115.700 0.260 0.000 2.707 12 S HA 0.316 4.786 4.470 0.000 0.000 0.276 12 S C 0.788 175.518 174.600 0.218 0.000 1.179 12 S CA -0.353 57.954 58.200 0.178 0.000 0.992 12 S CB 1.415 64.678 63.200 0.105 0.000 1.030 12 S HN 0.602 nan 8.310 nan 0.000 0.554 13 S N 1.141 116.940 115.700 0.165 0.000 2.402 13 S HA -0.100 4.370 4.470 0.000 0.000 0.229 13 S C 2.192 176.849 174.600 0.095 0.000 1.021 13 S CA 1.370 59.670 58.200 0.167 0.000 0.974 13 S CB -0.736 62.528 63.200 0.107 0.000 0.800 13 S HN 0.899 nan 8.310 nan 0.000 0.484 14 S N 1.951 117.695 115.700 0.073 0.000 2.402 14 S HA -0.113 4.357 4.470 0.000 0.000 0.229 14 S C 1.294 175.922 174.600 0.047 0.000 1.021 14 S CA 0.987 59.214 58.200 0.045 0.000 0.974 14 S CB -0.428 62.796 63.200 0.039 0.000 0.800 14 S HN 0.339 nan 8.310 nan 0.000 0.484 15 D N 1.792 122.240 120.400 0.079 0.000 2.097 15 D HA -0.032 4.608 4.640 0.000 0.000 0.195 15 D C 2.190 178.491 176.300 0.002 0.000 0.989 15 D CA 1.091 55.140 54.000 0.082 0.000 0.827 15 D CB -0.585 40.333 40.800 0.197 0.000 0.966 15 D HN 0.320 nan 8.370 nan 0.000 0.456 16 V N 1.004 120.901 119.914 -0.029 0.000 2.295 16 V HA -0.217 3.903 4.120 0.000 0.000 0.246 16 V C 2.536 178.578 176.094 -0.087 0.000 1.049 16 V CA 1.692 63.914 62.300 -0.130 0.000 1.024 16 V CB -0.551 31.156 31.823 -0.195 0.000 0.648 16 V HN 0.132 nan 8.190 nan 0.000 0.447 17 S N -0.375 115.297 115.700 -0.047 0.000 2.370 17 S HA -0.215 4.255 4.470 0.000 0.000 0.226 17 S C 2.075 176.637 174.600 -0.063 0.000 1.033 17 S CA 1.991 60.155 58.200 -0.060 0.000 1.011 17 S CB -0.433 62.745 63.200 -0.036 0.000 0.852 17 S HN 0.693 nan 8.310 nan 0.000 0.457 18 T N 2.289 116.827 114.554 -0.026 0.000 2.708 18 T HA -0.036 4.314 4.350 0.000 0.000 0.266 18 T C 2.169 176.876 174.700 0.011 0.000 1.037 18 T CA 1.260 63.356 62.100 -0.007 0.000 1.146 18 T CB -0.513 68.369 68.868 0.024 0.000 0.865 18 T HN 0.467 nan 8.240 nan 0.000 0.435 19 A N 1.138 123.984 122.820 0.042 0.000 1.877 19 A HA -0.173 4.147 4.320 0.000 0.000 0.216 19 A C 2.288 179.906 177.584 0.057 0.000 1.186 19 A CA 1.879 54.025 52.037 0.182 0.000 0.620 19 A CB -0.812 18.273 19.000 0.143 0.000 0.822 19 A HN 0.545 nan 8.150 nan 0.000 0.443 20 Q N -0.609 119.141 119.800 -0.083 0.000 2.061 20 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 20 Q C 2.248 177.974 176.000 -0.456 0.000 0.984 20 Q CA 1.764 57.393 55.803 -0.291 0.000 0.846 20 Q CB -0.353 28.242 28.738 -0.238 0.000 0.902 20 Q HN 0.617 nan 8.270 nan 0.000 0.421 21 A N 0.602 123.253 122.820 -0.282 0.000 1.940 21 A HA -0.155 4.165 4.320 0.000 0.000 0.219 21 A C 2.232 179.645 177.584 -0.284 0.000 1.176 21 A CA 1.775 53.666 52.037 -0.243 0.000 0.631 21 A CB -0.879 18.036 19.000 -0.142 0.000 0.814 21 A HN 0.561 nan 8.150 nan 0.000 0.446 22 A N -0.580 122.061 122.820 -0.298 0.000 1.873 22 A HA 0.161 4.481 4.320 0.000 0.000 0.215 22 A C 2.416 179.517 177.584 -0.806 0.000 1.186 22 A CA 1.866 53.690 52.037 -0.355 0.000 0.616 22 A CB -1.342 17.611 19.000 -0.079 0.000 0.823 22 A HN 0.708 nan 8.150 nan 0.000 0.442 23 G N -1.949 106.031 108.800 -1.366 0.000 2.402 23 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 23 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 23 G C 1.560 176.021 174.900 -0.731 0.000 1.162 23 G CA 1.209 45.347 45.100 -1.604 0.000 0.777 23 G HN 0.535 nan 8.290 nan 0.000 0.539 24 Y N 1.625 121.327 120.300 -0.996 0.000 2.181 24 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 24 Y C 2.776 178.494 175.900 -0.304 0.000 1.146 24 Y CA 2.120 59.810 58.100 -0.684 0.000 1.164 24 Y CB -0.157 37.845 38.460 -0.764 0.000 0.982 24 Y HN 0.199 nan 8.280 nan 0.000 0.515 25 K N 0.411 120.625 120.400 -0.310 0.000 2.063 25 K HA -0.170 4.150 4.320 0.000 0.000 0.208 25 K C 1.941 178.378 176.600 -0.272 0.000 1.048 25 K CA 1.947 58.075 56.287 -0.264 0.000 0.928 25 K CB -0.634 31.757 32.500 -0.180 0.000 0.713 25 K HN 0.474 nan 8.250 nan 0.000 0.442 26 L N -0.351 120.708 121.223 -0.273 0.000 2.056 26 L HA -0.170 4.170 4.340 0.000 0.000 0.207 26 L C 2.525 179.307 176.870 -0.146 0.000 1.078 26 L CA 1.646 56.382 54.840 -0.174 0.000 0.749 26 L CB -0.662 41.308 42.059 -0.149 0.000 0.901 26 L HN 0.429 nan 8.230 nan 0.000 0.433 27 H N 0.381 119.280 119.070 -0.285 0.000 2.319 27 H HA -0.179 4.377 4.556 0.000 0.000 0.299 27 H C 2.153 177.270 175.328 -0.352 0.000 1.092 27 H CA 1.749 57.609 56.048 -0.313 0.000 1.302 27 H CB 0.137 29.677 29.762 -0.370 0.000 1.373 27 H HN 0.145 nan 8.280 nan 0.000 0.497 28 E N 0.483 120.333 120.200 -0.583 0.000 2.049 28 E HA -0.154 4.196 4.350 0.000 0.000 0.198 28 E C 1.715 178.106 176.600 -0.349 0.000 1.007 28 E CA 1.475 57.554 56.400 -0.535 0.000 0.809 28 E CB -0.379 29.056 29.700 -0.442 0.000 0.749 28 E HN 0.650 nan 8.360 nan 0.000 0.450 29 D N -0.719 119.528 120.400 -0.255 0.000 2.371 29 D HA 0.031 4.671 4.640 0.000 0.000 0.221 29 D C 0.979 177.196 176.300 -0.138 0.000 0.986 29 D CA 0.982 54.883 54.000 -0.164 0.000 0.899 29 D CB -0.022 40.707 40.800 -0.118 0.000 0.902 29 D HN 0.335 nan 8.370 nan 0.000 0.530 30 G N 1.056 109.753 108.800 -0.172 0.000 2.176 30 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 30 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 30 G C -0.075 174.804 174.900 -0.036 0.000 1.024 30 G CA 0.096 45.131 45.100 -0.109 0.000 0.755 30 G HN 0.374 nan 8.290 nan 0.000 0.507 31 E N -0.319 119.869 120.200 -0.020 0.000 2.263 31 E HA 0.744 5.094 4.350 0.000 0.000 0.264 31 E C 0.265 176.923 176.600 0.096 0.000 0.923 31 E CA -0.229 56.191 56.400 0.033 0.000 0.802 31 E CB 1.825 31.539 29.700 0.022 0.000 1.228 31 E HN 0.423 nan 8.360 nan 0.000 0.417 32 T N -2.140 112.498 114.554 0.140 0.000 2.896 32 T HA 0.728 5.078 4.350 0.000 0.000 0.297 32 T C -0.564 174.285 174.700 0.248 0.000 1.108 32 T CA -0.877 61.363 62.100 0.234 0.000 1.004 32 T CB 1.238 70.238 68.868 0.220 0.000 1.159 32 T HN 0.343 nan 8.240 nan 0.000 0.499 33 V N -2.317 117.818 119.914 0.368 0.000 3.078 33 V HA 1.010 5.130 4.120 0.000 0.000 0.311 33 V C 0.386 176.723 176.094 0.405 0.000 1.138 33 V CA -0.166 62.322 62.300 0.313 0.000 1.007 33 V CB 0.738 32.721 31.823 0.266 0.000 1.045 33 V HN 2.224 nan 8.190 nan 0.000 0.432 34 G N 1.698 110.665 108.800 0.277 0.000 2.730 34 G HA2 -0.047 3.913 3.960 0.000 0.000 0.686 34 G HA3 -0.047 3.913 3.960 0.000 0.000 0.686 34 G C 0.301 175.343 174.900 0.237 0.000 1.343 34 G CA -0.040 45.263 45.100 0.338 0.000 0.826 34 G HN 1.490 nan 8.290 nan 0.000 0.582 35 S N 0.229 116.049 115.700 0.200 0.000 2.423 35 S HA -0.087 4.383 4.470 0.000 0.000 0.231 35 S C 1.894 176.536 174.600 0.069 0.000 1.014 35 S CA 1.533 59.804 58.200 0.118 0.000 0.965 35 S CB -0.149 63.112 63.200 0.102 0.000 0.785 35 S HN 0.616 nan 8.310 nan 0.000 0.495 36 N N 1.191 119.927 118.700 0.059 0.000 2.322 36 N HA 0.168 4.908 4.740 0.000 0.000 0.194 36 N C -0.380 174.973 175.510 -0.262 0.000 1.126 36 N CA 0.061 53.016 53.050 -0.158 0.000 0.845 36 N CB 0.066 38.398 38.487 -0.259 0.000 0.976 36 N HN 0.055 nan 8.380 nan 0.000 0.475 37 S N 0.748 116.426 115.700 -0.037 0.000 3.477 37 S HA -0.217 4.253 4.470 0.000 0.000 0.426 37 S C -0.674 174.009 174.600 0.139 0.000 0.874 37 S CA 0.317 58.564 58.200 0.078 0.000 1.341 37 S CB -1.750 61.483 63.200 0.054 0.000 0.917 37 S HN 0.325 nan 8.310 nan 0.000 0.607 38 Y N 1.683 122.228 120.300 0.409 0.000 2.320 38 Y HA 0.499 5.049 4.550 0.000 0.000 0.324 38 Y C -1.575 174.683 175.900 0.597 0.000 1.190 38 Y CA -2.201 56.179 58.100 0.466 0.000 1.215 38 Y CB 0.710 39.356 38.460 0.310 0.000 1.221 38 Y HN 0.159 nan 8.280 nan 0.000 0.486 39 P HA 0.110 nan 4.420 nan 0.000 0.279 39 P C -1.123 176.432 177.300 0.425 0.000 1.239 39 P CA 0.082 63.555 63.100 0.621 0.000 0.789 39 P CB 1.101 33.092 31.700 0.485 0.000 0.933 40 H N 0.082 119.364 119.070 0.354 0.000 2.894 40 H HA 0.446 5.002 4.556 0.000 0.000 0.368 40 H C -0.556 174.925 175.328 0.254 0.000 1.181 40 H CA -1.240 54.960 56.048 0.254 0.000 1.146 40 H CB 1.374 31.180 29.762 0.073 0.000 1.839 40 H HN 0.266 nan 8.280 nan 0.000 0.557 41 K N 1.098 121.721 120.400 0.371 0.000 2.524 41 K HA -0.072 4.248 4.320 0.000 0.000 0.279 41 K C -1.381 175.284 176.600 0.110 0.000 0.993 41 K CA 0.319 56.600 56.287 -0.010 0.000 1.030 41 K CB 0.189 32.647 32.500 -0.070 0.000 0.891 41 K HN 0.501 nan 8.250 nan 0.000 0.488 42 Y N 4.385 124.571 120.300 -0.190 0.000 2.338 42 Y HA 0.229 4.779 4.550 0.000 0.000 0.328 42 Y C 0.211 176.027 175.900 -0.141 0.000 0.965 42 Y CA -0.673 57.356 58.100 -0.118 0.000 1.208 42 Y CB 0.861 39.239 38.460 -0.138 0.000 1.132 42 Y HN 0.645 nan 8.280 nan 0.000 0.469 43 N N 3.736 121.987 118.700 -0.750 0.000 2.467 43 N HA -0.107 4.633 4.740 0.000 0.000 0.184 43 N C 0.026 175.114 175.510 -0.703 0.000 1.106 43 N CA 0.690 53.314 53.050 -0.710 0.000 0.892 43 N CB -0.161 37.759 38.487 -0.945 0.000 0.969 43 N HN 0.762 nan 8.380 nan 0.000 0.454 44 N N 0.031 118.057 118.700 -1.124 0.000 2.756 44 N HA -0.217 4.523 4.740 0.000 0.000 0.248 44 N C -0.059 175.215 175.510 -0.395 0.000 1.062 44 N CA 0.145 52.821 53.050 -0.624 0.000 0.696 44 N CB -1.594 36.882 38.487 -0.019 0.000 0.946 44 N HN 0.181 nan 8.380 nan 0.000 0.548 45 Y N 0.019 120.117 120.300 -0.336 0.000 2.315 45 Y HA -0.098 4.452 4.550 0.000 0.000 0.288 45 Y C 2.055 177.820 175.900 -0.225 0.000 1.154 45 Y CA 1.441 59.421 58.100 -0.200 0.000 1.229 45 Y CB -0.179 38.208 38.460 -0.122 0.000 0.980 45 Y HN 0.319 nan 8.280 nan 0.000 0.540 46 E N -0.668 119.417 120.200 -0.192 0.000 2.204 46 E HA 0.043 4.393 4.350 0.000 0.000 0.194 46 E C 1.782 178.048 176.600 -0.556 0.000 0.989 46 E CA 0.936 57.062 56.400 -0.457 0.000 0.824 46 E CB -0.450 28.663 29.700 -0.978 0.000 0.756 46 E HN 0.406 nan 8.360 nan 0.000 0.477 47 G N 0.364 108.884 108.800 -0.467 0.000 2.256 47 G HA2 -0.269 3.691 3.960 0.000 0.000 0.272 47 G HA3 -0.269 3.691 3.960 0.000 0.000 0.272 47 G C -0.346 174.337 174.900 -0.362 0.000 1.076 47 G CA -0.214 44.694 45.100 -0.321 0.000 0.882 47 G HN 0.092 nan 8.290 nan 0.000 0.497 48 F N 0.235 119.948 119.950 -0.395 0.000 2.459 48 F HA 0.434 4.961 4.527 0.000 0.000 0.346 48 F C 1.267 176.696 175.800 -0.619 0.000 1.128 48 F CA -0.262 57.378 58.000 -0.599 0.000 1.268 48 F CB 0.460 38.797 39.000 -1.105 0.000 1.161 48 F HN 0.292 nan 8.300 nan 0.000 0.583 49 D N 4.157 124.468 120.400 -0.149 0.000 2.619 49 D HA 0.306 4.946 4.640 0.000 0.000 0.224 49 D C -0.304 176.009 176.300 0.020 0.000 1.133 49 D CA -0.407 53.556 54.000 -0.063 0.000 1.017 49 D CB -1.162 nan 40.800 nan 0.000 1.077 49 D HN 0.190 nan 8.370 nan 0.000 0.503 50 F N 1.040 121.021 119.950 0.052 0.000 2.529 50 F HA 0.202 4.729 4.527 0.000 0.000 0.365 50 F C 2.196 178.026 175.800 0.051 0.000 1.102 50 F CA -0.701 57.293 58.000 -0.011 0.000 1.271 50 F CB 1.451 40.349 39.000 -0.170 0.000 1.120 50 F HN 0.291 nan 8.300 nan 0.000 0.579 51 S N 0.595 116.439 115.700 0.240 0.000 2.528 51 S HA 0.168 4.638 4.470 0.000 0.000 0.219 51 S C 0.306 174.999 174.600 0.155 0.000 0.985 51 S CA 0.246 58.541 58.200 0.158 0.000 0.914 51 S CB -0.803 62.461 63.200 0.106 0.000 0.776 51 S HN 0.411 nan 8.310 nan 0.000 0.526 52 V N 0.400 120.428 119.914 0.190 0.000 2.975 52 V HA 0.832 4.952 4.120 0.000 0.000 0.318 52 V C 0.087 176.355 176.094 0.291 0.000 1.077 52 V CA -0.741 61.668 62.300 0.181 0.000 1.000 52 V CB 1.393 33.294 31.823 0.131 0.000 1.066 52 V HN 0.379 nan 8.190 nan 0.000 0.452 53 S N 2.046 117.856 115.700 0.182 0.000 2.632 53 S HA 0.602 5.072 4.470 0.000 0.000 0.271 53 S C 0.363 174.883 174.600 -0.133 0.000 1.260 53 S CA 0.007 58.265 58.200 0.095 0.000 1.010 53 S CB 1.031 64.247 63.200 0.025 0.000 0.965 53 S HN 1.679 nan 8.310 nan 0.000 0.534 54 S N 1.100 116.465 115.700 -0.557 0.000 2.652 54 S HA 0.548 5.018 4.470 0.000 0.000 0.267 54 S C -2.448 171.894 174.600 -0.429 0.000 1.201 54 S CA -1.161 56.380 58.200 -1.099 0.000 0.996 54 S CB -0.959 61.475 63.200 -1.278 0.000 1.054 54 S HN 0.792 nan 8.310 nan 0.000 0.561 55 P HA 0.200 nan 4.420 nan 0.000 0.269 55 P C -1.358 175.583 177.300 -0.598 0.000 1.209 55 P CA 0.028 62.825 63.100 -0.505 0.000 0.776 55 P CB 0.023 31.538 31.700 -0.309 0.000 0.876 56 Y N 0.571 120.639 120.300 -0.387 0.000 2.528 56 Y HA 0.541 5.091 4.550 0.000 0.000 0.335 56 Y C 0.091 175.547 175.900 -0.741 0.000 1.093 56 Y CA -0.414 57.459 58.100 -0.379 0.000 1.134 56 Y CB 1.413 39.808 38.460 -0.108 0.000 1.253 56 Y HN 0.297 nan 8.280 nan 0.000 0.478 57 Y N -0.571 119.523 120.300 -0.342 0.000 2.504 57 Y HA 0.397 4.947 4.550 0.000 0.000 0.344 57 Y C -0.671 174.900 175.900 -0.548 0.000 1.023 57 Y CA -1.526 56.289 58.100 -0.475 0.000 1.020 57 Y CB 2.045 40.029 38.460 -0.793 0.000 1.282 57 Y HN 0.546 nan 8.280 nan 0.000 0.454 58 E N 2.369 122.467 120.200 -0.169 0.000 2.202 58 E HA 0.409 4.759 4.350 0.000 0.000 0.272 58 E C -1.474 175.195 176.600 0.114 0.000 0.951 58 E CA -0.888 55.406 56.400 -0.176 0.000 0.813 58 E CB 2.745 32.284 29.700 -0.268 0.000 1.151 58 E HN 0.668 nan 8.360 nan 0.000 0.398 59 W N 3.388 124.622 121.300 -0.110 0.000 3.097 59 W HA 0.338 4.997 4.660 -0.000 0.000 0.335 59 W C -3.105 173.237 176.519 -0.296 0.000 1.114 59 W CA -2.491 54.804 57.345 -0.082 0.000 1.231 59 W CB 2.076 31.639 29.460 0.172 0.000 1.388 59 W HN 0.417 nan 8.180 nan 0.000 0.485 60 P HA 0.159 nan 4.420 nan 0.000 0.271 60 P C -0.604 176.242 177.300 -0.758 0.000 1.216 60 P CA 0.361 62.839 63.100 -1.036 0.000 0.776 60 P CB 1.138 31.905 31.700 -1.556 0.000 0.881 61 I N 3.639 123.944 120.570 -0.441 0.000 2.406 61 I HA 0.328 4.498 4.170 0.000 0.000 0.290 61 I C -1.128 174.886 176.117 -0.173 0.000 0.999 61 I CA -1.039 60.068 61.300 -0.321 0.000 1.124 61 I CB 0.760 38.459 38.000 -0.502 0.000 1.289 61 I HN 0.106 nan 8.210 nan 0.000 0.441 62 L N 6.712 127.918 121.223 -0.027 0.000 2.295 62 L HA 0.375 4.715 4.340 0.000 0.000 0.285 62 L C 1.449 178.473 176.870 0.256 0.000 1.035 62 L CA -0.477 54.420 54.840 0.095 0.000 0.806 62 L CB 1.807 43.906 42.059 0.066 0.000 1.214 62 L HN 0.743 nan 8.230 nan 0.000 0.426 63 S N -0.264 115.580 115.700 0.239 0.000 2.419 63 S HA -0.186 4.284 4.470 0.000 0.000 0.233 63 S C 1.870 176.513 174.600 0.071 0.000 1.016 63 S CA 1.057 59.332 58.200 0.125 0.000 0.974 63 S CB -0.363 62.835 63.200 -0.004 0.000 0.786 63 S HN 0.824 nan 8.310 nan 0.000 0.492 64 S N 1.267 117.012 115.700 0.075 0.000 2.399 64 S HA 0.259 4.729 4.470 0.000 0.000 0.231 64 S C 1.862 176.499 174.600 0.063 0.000 1.022 64 S CA 0.983 59.213 58.200 0.050 0.000 0.983 64 S CB -1.048 62.178 63.200 0.044 0.000 0.803 64 S HN 1.539 nan 8.310 nan 0.000 0.480 65 G N 0.593 109.452 108.800 0.098 0.000 2.179 65 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 65 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 65 G C -0.417 174.531 174.900 0.079 0.000 0.990 65 G CA 0.032 45.190 45.100 0.098 0.000 0.646 65 G HN 0.531 nan 8.290 nan 0.000 0.517 66 D N 0.171 120.614 120.400 0.071 0.000 2.329 66 D HA 0.485 5.125 4.640 0.000 0.000 0.246 66 D C 0.659 177.009 176.300 0.083 0.000 1.111 66 D CA -0.123 53.915 54.000 0.063 0.000 0.941 66 D CB 1.899 42.727 40.800 0.045 0.000 1.169 66 D HN 0.083 nan 8.370 nan 0.000 0.441 67 V N 2.303 122.276 119.914 0.097 0.000 2.546 67 V HA -0.009 4.111 4.120 0.000 0.000 0.284 67 V C 0.022 176.209 176.094 0.156 0.000 1.050 67 V CA -0.619 61.781 62.300 0.166 0.000 0.981 67 V CB 0.681 32.616 31.823 0.188 0.000 0.990 67 V HN 0.394 nan 8.190 nan 0.000 0.474 68 Y N 4.275 124.572 120.300 -0.004 0.000 2.712 68 Y HA 0.125 4.675 4.550 0.000 0.000 0.333 68 Y C 1.210 177.118 175.900 0.012 0.000 1.225 68 Y CA 0.813 58.801 58.100 -0.186 0.000 1.499 68 Y CB 0.939 38.947 38.460 -0.754 0.000 1.288 68 Y HN 0.706 nan 8.280 nan 0.000 0.575 69 S N 2.248 117.520 115.700 -0.713 0.000 3.031 69 S HA 0.426 4.896 4.470 0.000 0.000 0.253 69 S C 0.717 175.002 174.600 -0.524 0.000 0.996 69 S CA -0.057 57.899 58.200 -0.408 0.000 1.098 69 S CB 0.069 63.175 63.200 -0.157 0.000 1.042 69 S HN 1.624 nan 8.310 nan 0.000 0.593 70 G N -0.044 108.078 108.800 -1.129 0.000 2.211 70 G HA2 -0.027 3.933 3.960 0.000 0.000 0.201 70 G HA3 -0.027 3.933 3.960 0.000 0.000 0.201 70 G C 0.594 175.365 174.900 -0.215 0.000 0.997 70 G CA -0.094 44.734 45.100 -0.453 0.000 0.652 70 G HN 1.064 nan 8.290 nan 0.000 0.500 71 G N 0.163 108.779 108.800 -0.306 0.000 2.630 71 G HA2 0.491 4.451 3.960 0.000 0.000 0.223 71 G HA3 0.491 4.451 3.960 0.000 0.000 0.223 71 G C 0.473 175.492 174.900 0.199 0.000 1.434 71 G CA 0.633 45.726 45.100 -0.012 0.000 1.057 71 G HN 0.849 nan 8.290 nan 0.000 0.570 72 S N 1.795 117.585 115.700 0.150 0.000 2.596 72 S HA 0.152 4.622 4.470 0.000 0.000 0.298 72 S C -0.653 174.066 174.600 0.197 0.000 1.255 72 S CA -0.578 57.715 58.200 0.154 0.000 1.083 72 S CB 1.059 64.311 63.200 0.086 0.000 0.837 72 S HN 0.415 nan 8.310 nan 0.000 0.499 73 P HA 0.130 nan 4.420 nan 0.000 0.225 73 P C 0.889 178.100 177.300 -0.149 0.000 1.156 73 P CA 0.840 63.817 63.100 -0.205 0.000 0.787 73 P CB -0.303 31.176 31.700 -0.369 0.000 0.802 74 G N 0.309 109.098 108.800 -0.017 0.000 2.642 74 G HA2 -0.126 3.834 3.960 0.000 0.000 0.231 74 G HA3 -0.126 3.834 3.960 0.000 0.000 0.231 74 G C 0.817 175.749 174.900 0.052 0.000 1.338 74 G CA 0.006 45.114 45.100 0.012 0.000 0.883 74 G HN 0.387 nan 8.290 nan 0.000 0.570 75 A N -0.973 121.898 122.820 0.085 0.000 2.169 75 A HA 0.434 4.754 4.320 0.000 0.000 0.210 75 A C 0.722 178.395 177.584 0.147 0.000 1.168 75 A CA 1.554 53.691 52.037 0.168 0.000 0.813 75 A CB 0.084 19.174 19.000 0.149 0.000 0.861 75 A HN 0.643 nan 8.150 nan 0.000 0.481 76 D N 0.672 121.109 120.400 0.061 0.000 2.193 76 D HA 0.557 5.197 4.640 0.000 0.000 0.249 76 D C -0.123 176.090 176.300 -0.145 0.000 1.034 76 D CA -0.001 53.995 54.000 -0.006 0.000 0.902 76 D CB 0.996 41.818 40.800 0.036 0.000 1.182 76 D HN 0.061 nan 8.370 nan 0.000 0.436 77 R N 0.306 120.682 120.500 -0.205 0.000 2.698 77 R HA 0.469 4.809 4.340 0.000 0.000 0.275 77 R C -0.861 175.239 176.300 -0.333 0.000 1.001 77 R CA -0.951 54.973 56.100 -0.293 0.000 0.896 77 R CB 1.733 31.836 30.300 -0.329 0.000 1.218 77 R HN 0.331 nan 8.270 nan 0.000 0.462 78 V N -0.928 118.842 119.914 -0.240 0.000 2.483 78 V HA 0.690 4.810 4.120 0.000 0.000 0.295 78 V C -0.035 175.955 176.094 -0.174 0.000 1.035 78 V CA -0.791 61.379 62.300 -0.216 0.000 0.896 78 V CB 1.899 33.668 31.823 -0.089 0.000 0.986 78 V HN 0.357 nan 8.190 nan 0.000 0.447 79 V N 6.437 126.154 119.914 -0.329 0.000 2.384 79 V HA 0.654 4.774 4.120 0.000 0.000 0.287 79 V C -0.223 175.701 176.094 -0.282 0.000 1.020 79 V CA -0.249 61.780 62.300 -0.452 0.000 0.850 79 V CB 0.766 32.092 31.823 -0.827 0.000 0.987 79 V HN 0.967 nan 8.190 nan 0.000 0.436 80 F N 3.106 122.972 119.950 -0.140 0.000 2.631 80 F HA 0.894 5.421 4.527 0.000 0.000 0.328 80 F C -0.250 175.618 175.800 0.114 0.000 1.067 80 F CA -1.148 56.812 58.000 -0.068 0.000 0.969 80 F CB 1.330 40.291 39.000 -0.064 0.000 1.332 80 F HN 0.476 nan 8.300 nan 0.000 0.490 81 N N -0.679 118.194 118.700 0.288 0.000 2.741 81 N HA 0.262 5.002 4.740 0.000 0.000 0.310 81 N C 0.304 176.053 175.510 0.397 0.000 1.295 81 N CA -0.585 52.625 53.050 0.267 0.000 0.893 81 N CB 0.553 39.152 38.487 0.186 0.000 1.247 81 N HN 0.777 nan 8.380 nan 0.000 0.596 82 E N -0.571 119.830 120.200 0.335 0.000 2.209 82 E HA -0.101 4.249 4.350 0.000 0.000 0.196 82 E C 0.248 177.076 176.600 0.380 0.000 0.993 82 E CA 1.405 58.050 56.400 0.407 0.000 0.819 82 E CB -0.408 29.469 29.700 0.295 0.000 0.745 82 E HN 0.693 nan 8.360 nan 0.000 0.477 83 N N 0.150 118.971 118.700 0.202 0.000 2.314 83 N HA 0.057 4.797 4.740 0.000 0.000 0.200 83 N C -0.471 174.977 175.510 -0.104 0.000 1.135 83 N CA 0.221 53.317 53.050 0.077 0.000 0.835 83 N CB -0.045 38.471 38.487 0.048 0.000 0.989 83 N HN 0.201 nan 8.380 nan 0.000 0.478 84 N N 1.030 119.600 118.700 -0.217 0.000 2.735 84 N HA -0.223 4.517 4.740 0.000 0.000 0.248 84 N C -1.161 174.199 175.510 -0.250 0.000 1.083 84 N CA 0.126 52.820 53.050 -0.593 0.000 0.703 84 N CB -0.455 37.257 38.487 -1.291 0.000 1.005 84 N HN 0.435 nan 8.380 nan 0.000 0.550 85 Q N 0.689 120.455 119.800 -0.056 0.000 2.230 85 Q HA 0.394 4.734 4.340 0.000 0.000 0.253 85 Q C -0.282 175.718 176.000 -0.000 0.000 0.919 85 Q CA -0.761 55.023 55.803 -0.031 0.000 0.908 85 Q CB 1.969 30.713 28.738 0.010 0.000 1.245 85 Q HN 0.282 nan 8.270 nan 0.000 0.437 86 L N 1.709 122.907 121.223 -0.041 0.000 2.313 86 L HA 0.273 4.613 4.340 0.000 0.000 0.282 86 L C 0.359 177.143 176.870 -0.143 0.000 1.092 86 L CA 0.577 55.373 54.840 -0.074 0.000 0.831 86 L CB 0.811 42.818 42.059 -0.086 0.000 1.159 86 L HN 0.839 nan 8.230 nan 0.000 0.442 87 A N 3.719 126.354 122.820 -0.308 0.000 1.943 87 A HA 0.654 4.974 4.320 0.000 0.000 0.213 87 A C 0.935 178.138 177.584 -0.635 0.000 1.181 87 A CA 0.874 52.550 52.037 -0.601 0.000 0.653 87 A CB -0.455 17.814 19.000 -1.218 0.000 0.833 87 A HN 0.997 nan 8.150 nan 0.000 0.451 88 G N -2.605 105.842 108.800 -0.588 0.000 2.328 88 G HA2 0.446 4.406 3.960 0.000 0.000 0.295 88 G HA3 0.446 4.406 3.960 0.000 0.000 0.295 88 G C -1.816 172.826 174.900 -0.430 0.000 1.413 88 G CA -0.035 44.840 45.100 -0.376 0.000 0.817 88 G HN 0.553 nan 8.290 nan 0.000 0.546 89 V N 1.290 120.973 119.914 -0.385 0.000 2.444 89 V HA 0.698 4.818 4.120 0.000 0.000 0.294 89 V C 0.380 176.283 176.094 -0.319 0.000 1.022 89 V CA -0.547 61.493 62.300 -0.433 0.000 0.850 89 V CB 0.862 32.310 31.823 -0.625 0.000 0.992 89 V HN 0.910 nan 8.190 nan 0.000 0.426 90 I N 1.440 121.806 120.570 -0.340 0.000 3.108 90 I HA 0.956 5.126 4.170 0.000 0.000 0.312 90 I C -0.475 175.606 176.117 -0.060 0.000 1.095 90 I CA -0.523 60.625 61.300 -0.253 0.000 1.000 90 I CB 2.658 40.407 38.000 -0.418 0.000 1.229 90 I HN 0.554 nan 8.210 nan 0.000 0.454 91 T N -0.518 114.126 114.554 0.149 0.000 2.868 91 T HA 0.399 4.749 4.350 0.000 0.000 0.306 91 T C 0.063 174.913 174.700 0.250 0.000 1.224 91 T CA -0.384 61.843 62.100 0.211 0.000 1.012 91 T CB 1.351 70.300 68.868 0.135 0.000 1.221 91 T HN 0.730 nan 8.240 nan 0.000 0.499 92 H N 1.494 120.649 119.070 0.143 0.000 2.551 92 H HA 0.184 4.740 4.556 0.000 0.000 0.266 92 H C 0.659 175.992 175.328 0.008 0.000 0.964 92 H CA 0.530 56.543 56.048 -0.059 0.000 1.180 92 H CB 0.165 29.824 29.762 -0.171 0.000 1.408 92 H HN 0.478 nan 8.280 nan 0.000 0.563 93 T N 0.441 115.092 114.554 0.161 0.000 2.784 93 T HA 0.264 4.614 4.350 0.000 0.000 0.291 93 T C 1.188 175.945 174.700 0.095 0.000 0.942 93 T CA 0.835 62.999 62.100 0.106 0.000 1.161 93 T CB 0.458 69.380 68.868 0.090 0.000 0.885 93 T HN 0.614 nan 8.240 nan 0.000 0.534 94 G N 2.130 110.975 108.800 0.075 0.000 2.176 94 G HA2 -0.022 3.938 3.960 0.000 0.000 0.253 94 G HA3 -0.022 3.938 3.960 0.000 0.000 0.253 94 G C 0.142 175.090 174.900 0.079 0.000 0.979 94 G CA -0.146 44.995 45.100 0.069 0.000 0.641 94 G HN 1.130 nan 8.290 nan 0.000 0.530 95 A N -0.130 122.744 122.820 0.091 0.000 2.337 95 A HA 0.921 5.241 4.320 0.000 0.000 0.331 95 A C 0.488 178.108 177.584 0.060 0.000 1.137 95 A CA 0.631 52.726 52.037 0.097 0.000 0.807 95 A CB 1.264 20.350 19.000 0.142 0.000 1.250 95 A HN 1.766 nan 8.150 nan 0.000 0.468 96 S N 0.536 116.265 115.700 0.048 0.000 2.646 96 S HA 0.738 5.208 4.470 0.000 0.000 0.276 96 S C 0.860 175.464 174.600 0.006 0.000 1.222 96 S CA 0.075 58.287 58.200 0.020 0.000 1.014 96 S CB 0.883 64.094 63.200 0.018 0.000 0.991 96 S HN 2.637 nan 8.310 nan 0.000 0.533 97 G N 2.207 110.995 108.800 -0.020 0.000 2.582 97 G HA2 -0.352 3.608 3.960 0.000 0.000 0.288 97 G HA3 -0.352 3.608 3.960 0.000 0.000 0.288 97 G C 0.148 175.001 174.900 -0.078 0.000 1.247 97 G CA 0.583 45.659 45.100 -0.039 0.000 0.972 97 G HN 0.958 nan 8.290 nan 0.000 0.557 98 N N 1.581 120.242 118.700 -0.065 0.000 2.378 98 N HA 0.187 4.927 4.740 0.000 0.000 0.243 98 N C 0.535 176.057 175.510 0.021 0.000 1.137 98 N CA 0.246 53.227 53.050 -0.115 0.000 0.862 98 N CB -0.392 38.057 38.487 -0.063 0.000 1.116 98 N HN 0.547 nan 8.380 nan 0.000 0.499 99 N N -0.731 117.999 118.700 0.050 0.000 2.408 99 N HA 0.267 5.007 4.740 0.000 0.000 0.260 99 N C -0.931 174.616 175.510 0.061 0.000 1.242 99 N CA -0.063 53.057 53.050 0.118 0.000 0.959 99 N CB 0.698 39.260 38.487 0.124 0.000 1.201 99 N HN -0.029 nan 8.380 nan 0.000 0.511 100 F N -0.087 120.013 119.950 0.251 0.000 2.593 100 F HA 0.529 5.056 4.527 0.000 0.000 0.320 100 F C 0.044 176.041 175.800 0.328 0.000 1.060 100 F CA -0.830 57.301 58.000 0.218 0.000 0.940 100 F CB 1.559 40.705 39.000 0.243 0.000 1.268 100 F HN 0.077 nan 8.300 nan 0.000 0.475 101 V N -1.824 118.376 119.914 0.477 0.000 3.040 101 V HA 0.596 4.716 4.120 0.000 0.000 0.312 101 V C -0.725 175.433 176.094 0.106 0.000 1.115 101 V CA -1.076 61.431 62.300 0.346 0.000 0.998 101 V CB 1.768 33.717 31.823 0.209 0.000 1.042 101 V HN 0.749 nan 8.190 nan 0.000 0.433 102 E N 0.687 120.817 120.200 -0.117 0.000 2.366 102 E HA 0.346 4.696 4.350 0.000 0.000 0.266 102 E C -0.757 175.798 176.600 -0.075 0.000 1.051 102 E CA -0.427 55.801 56.400 -0.287 0.000 0.884 102 E CB 1.448 30.901 29.700 -0.412 0.000 1.006 102 E HN 0.844 nan 8.360 nan 0.000 0.417 103 c N 2.430 121.002 118.600 -0.046 0.000 2.536 103 c HA 0.261 4.831 4.570 0.000 0.000 0.396 103 c C 1.127 175.272 174.090 0.092 0.000 1.279 103 c CA -0.581 55.784 56.329 0.061 0.000 2.148 103 c CB -0.116 42.459 42.510 0.108 0.000 2.584 103 c HN 0.724 nan 8.230 nan 0.000 0.579 104 T N 0.000 114.605 114.554 0.085 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.129 62.100 0.048 0.000 1.349 104 T CB 0.000 68.883 68.868 0.025 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658