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 1i0v_1_A 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 0.000 177.567 177.584 -0.028 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 1.266 119.847 118.600 -0.033 0.000 2.452 2 c HA 0.465 5.039 4.570 0.007 0.000 0.379 2 c C 1.241 175.293 174.090 -0.063 0.000 1.275 2 c CA -0.315 55.999 56.329 -0.025 0.000 2.056 2 c CB 0.281 42.779 42.510 -0.019 0.000 2.506 2 c HN 0.866 nan 8.230 nan 0.000 0.560 3 D N -0.049 120.308 120.400 -0.072 0.000 2.194 3 D HA 0.013 4.657 4.640 0.007 0.000 0.204 3 D C -0.347 175.618 176.300 -0.558 0.000 0.964 3 D CA 1.592 55.422 54.000 -0.284 0.000 0.846 3 D CB 0.183 40.848 40.800 -0.225 0.000 0.962 3 D HN 0.684 nan 8.370 nan 0.000 0.490 4 Y N -0.620 119.716 120.300 0.060 0.000 2.386 4 Y HA 0.308 4.860 4.550 0.004 0.000 0.334 4 Y C -0.315 175.633 175.900 0.080 0.000 1.002 4 Y CA -0.785 57.361 58.100 0.077 0.000 1.068 4 Y CB 2.212 40.742 38.460 0.116 0.000 1.203 4 Y HN -0.430 nan 8.280 nan 0.000 0.443 5 T N 2.807 117.465 114.554 0.172 0.000 2.791 5 T HA 0.344 4.699 4.350 0.007 0.000 0.288 5 T C -0.897 173.868 174.700 0.108 0.000 0.999 5 T CA -0.426 61.725 62.100 0.085 0.000 0.952 5 T CB 0.089 68.974 68.868 0.028 0.000 0.938 5 T HN 0.658 nan 8.240 nan 0.000 0.444 6 c N 4.263 122.928 118.600 0.109 0.000 2.184 6 c HA 0.737 5.311 4.570 0.007 0.000 0.328 6 c C 1.695 175.827 174.090 0.070 0.000 1.081 6 c CA -0.139 56.264 56.329 0.123 0.000 1.533 6 c CB -1.152 41.488 42.510 0.218 0.000 1.905 6 c HN 1.278 nan 8.230 nan 0.000 0.439 7 G N 3.919 112.753 108.800 0.057 0.000 2.601 7 G HA2 -0.305 3.660 3.960 0.007 0.000 0.306 7 G HA3 -0.305 3.660 3.960 0.007 0.000 0.306 7 G C 1.139 176.046 174.900 0.012 0.000 1.172 7 G CA 0.699 45.823 45.100 0.040 0.000 0.966 7 G HN 0.607 nan 8.290 nan 0.000 0.542 8 S N 1.743 117.441 115.700 -0.002 0.000 2.524 8 S HA 0.219 4.694 4.470 0.007 0.000 0.215 8 S C 0.618 175.173 174.600 -0.075 0.000 0.986 8 S CA 0.023 58.206 58.200 -0.028 0.000 0.911 8 S CB 0.110 63.299 63.200 -0.018 0.000 0.805 8 S HN 0.570 nan 8.310 nan 0.000 0.501 9 N N 1.525 120.163 118.700 -0.104 0.000 2.488 9 N HA 0.229 4.973 4.740 0.007 0.000 0.274 9 N C -0.894 174.366 175.510 -0.416 0.000 1.111 9 N CA -0.100 52.785 53.050 -0.275 0.000 0.974 9 N CB 1.163 39.488 38.487 -0.270 0.000 1.089 9 N HN 0.155 nan 8.380 nan 0.000 0.465 10 c N 4.405 122.698 118.600 -0.512 0.000 2.298 10 c HA 0.583 5.158 4.570 0.007 0.000 0.323 10 c C -1.197 172.594 174.090 -0.497 0.000 1.284 10 c CA -0.558 55.548 56.329 -0.371 0.000 1.577 10 c CB -1.526 40.875 42.510 -0.181 0.000 2.249 10 c HN 0.582 nan 8.230 nan 0.000 0.497 11 Y N 3.535 123.882 120.300 0.078 0.000 2.446 11 Y HA 0.578 5.133 4.550 0.008 0.000 0.345 11 Y C 0.683 176.661 175.900 0.129 0.000 0.984 11 Y CA -0.481 57.678 58.100 0.099 0.000 1.058 11 Y CB 1.857 40.383 38.460 0.110 0.000 1.220 11 Y HN 0.743 nan 8.280 nan 0.000 0.455 12 S N -0.511 115.351 115.700 0.271 0.000 2.713 12 S HA 0.292 4.766 4.470 0.007 0.000 0.283 12 S C 1.065 175.798 174.600 0.222 0.000 1.161 12 S CA -0.084 58.223 58.200 0.178 0.000 0.999 12 S CB 1.339 64.601 63.200 0.104 0.000 1.039 12 S HN 0.745 nan 8.310 nan 0.000 0.548 13 S N 1.078 116.880 115.700 0.169 0.000 2.400 13 S HA -0.177 4.297 4.470 0.007 0.000 0.232 13 S C 1.960 176.622 174.600 0.104 0.000 1.025 13 S CA 1.359 59.666 58.200 0.180 0.000 0.993 13 S CB -1.412 61.854 63.200 0.110 0.000 0.808 13 S HN 1.073 nan 8.310 nan 0.000 0.478 14 S N 2.115 117.862 115.700 0.078 0.000 2.402 14 S HA -0.133 4.341 4.470 0.007 0.000 0.229 14 S C 1.469 176.099 174.600 0.051 0.000 1.021 14 S CA 1.062 59.292 58.200 0.050 0.000 0.974 14 S CB -0.654 62.571 63.200 0.042 0.000 0.800 14 S HN 0.464 nan 8.310 nan 0.000 0.484 15 D N 1.665 122.116 120.400 0.085 0.000 2.117 15 D HA -0.032 4.612 4.640 0.007 0.000 0.197 15 D C 2.180 178.479 176.300 -0.002 0.000 0.987 15 D CA 1.129 55.178 54.000 0.081 0.000 0.829 15 D CB -0.477 40.438 40.800 0.191 0.000 0.961 15 D HN 0.338 nan 8.370 nan 0.000 0.460 16 V N 1.627 121.527 119.914 -0.023 0.000 2.343 16 V HA -0.241 3.884 4.120 0.007 0.000 0.247 16 V C 2.726 178.771 176.094 -0.081 0.000 1.051 16 V CA 1.990 64.217 62.300 -0.122 0.000 1.036 16 V CB -0.715 31.002 31.823 -0.178 0.000 0.654 16 V HN 0.261 nan 8.190 nan 0.000 0.451 17 S N -0.299 115.376 115.700 -0.042 0.000 2.368 17 S HA -0.248 4.226 4.470 0.007 0.000 0.225 17 S C 1.956 176.520 174.600 -0.060 0.000 1.030 17 S CA 2.070 60.236 58.200 -0.057 0.000 0.999 17 S CB -0.945 62.234 63.200 -0.034 0.000 0.844 17 S HN 0.564 nan 8.310 nan 0.000 0.459 18 T N 2.703 117.241 114.554 -0.026 0.000 2.708 18 T HA 0.077 4.431 4.350 0.007 0.000 0.266 18 T C 2.251 176.953 174.700 0.003 0.000 1.037 18 T CA 1.482 63.576 62.100 -0.010 0.000 1.146 18 T CB -0.896 67.984 68.868 0.021 0.000 0.865 18 T HN 0.644 nan 8.240 nan 0.000 0.435 19 A N 1.215 124.057 122.820 0.037 0.000 1.877 19 A HA -0.177 4.147 4.320 0.007 0.000 0.216 19 A C 2.287 179.896 177.584 0.042 0.000 1.186 19 A CA 1.961 54.098 52.037 0.166 0.000 0.620 19 A CB -0.837 18.250 19.000 0.146 0.000 0.822 19 A HN 0.577 nan 8.150 nan 0.000 0.443 20 Q N -0.477 119.282 119.800 -0.067 0.000 2.096 20 Q HA -0.164 4.181 4.340 0.007 0.000 0.204 20 Q C 2.150 177.899 176.000 -0.420 0.000 0.982 20 Q CA 1.774 57.434 55.803 -0.239 0.000 0.850 20 Q CB -0.370 28.245 28.738 -0.205 0.000 0.901 20 Q HN 0.599 nan 8.270 nan 0.000 0.422 21 A N 0.717 123.375 122.820 -0.270 0.000 1.902 21 A HA -0.136 4.188 4.320 0.007 0.000 0.217 21 A C 2.279 179.690 177.584 -0.288 0.000 1.181 21 A CA 1.759 53.653 52.037 -0.237 0.000 0.623 21 A CB -0.997 17.919 19.000 -0.140 0.000 0.818 21 A HN 0.580 nan 8.150 nan 0.000 0.443 22 A N -0.539 122.090 122.820 -0.317 0.000 1.873 22 A HA 0.147 4.471 4.320 0.007 0.000 0.215 22 A C 2.439 179.519 177.584 -0.839 0.000 1.186 22 A CA 1.914 53.709 52.037 -0.403 0.000 0.616 22 A CB -1.418 17.476 19.000 -0.177 0.000 0.823 22 A HN 0.733 nan 8.150 nan 0.000 0.442 23 G N -1.909 106.078 108.800 -1.355 0.000 2.418 23 G HA2 -0.268 3.697 3.960 0.007 0.000 0.217 23 G HA3 -0.268 3.697 3.960 0.007 0.000 0.217 23 G C 1.567 176.075 174.900 -0.654 0.000 1.158 23 G CA 1.274 45.509 45.100 -1.442 0.000 0.771 23 G HN 0.538 nan 8.290 nan 0.000 0.545 24 Y N 1.515 121.249 120.300 -0.943 0.000 2.200 24 Y HA -0.096 4.462 4.550 0.014 0.000 0.290 24 Y C 3.053 178.762 175.900 -0.320 0.000 1.137 24 Y CA 2.020 59.691 58.100 -0.714 0.000 1.163 24 Y CB -0.366 37.640 38.460 -0.756 0.000 0.988 24 Y HN 0.158 nan 8.280 nan 0.000 0.518 25 K N 0.456 120.654 120.400 -0.336 0.000 2.032 25 K HA -0.156 4.169 4.320 0.007 0.000 0.209 25 K C 2.187 178.613 176.600 -0.290 0.000 1.048 25 K CA 1.768 57.882 56.287 -0.288 0.000 0.927 25 K CB -1.035 31.345 32.500 -0.200 0.000 0.712 25 K HN 0.605 nan 8.250 nan 0.000 0.441 26 L N -0.184 120.872 121.223 -0.279 0.000 2.046 26 L HA -0.120 4.224 4.340 0.007 0.000 0.208 26 L C 2.844 179.619 176.870 -0.159 0.000 1.077 26 L CA 2.179 56.911 54.840 -0.180 0.000 0.747 26 L CB -0.654 41.315 42.059 -0.150 0.000 0.896 26 L HN 0.537 nan 8.230 nan 0.000 0.432 27 H N 0.137 119.040 119.070 -0.278 0.000 2.319 27 H HA -0.176 4.383 4.556 0.005 0.000 0.299 27 H C 2.153 177.266 175.328 -0.359 0.000 1.092 27 H CA 1.762 57.627 56.048 -0.304 0.000 1.302 27 H CB 0.141 29.700 29.762 -0.339 0.000 1.373 27 H HN 0.166 nan 8.280 nan 0.000 0.497 28 E N 0.214 120.044 120.200 -0.617 0.000 2.110 28 E HA -0.128 4.226 4.350 0.007 0.000 0.193 28 E C 1.415 177.795 176.600 -0.368 0.000 0.988 28 E CA 1.137 57.194 56.400 -0.571 0.000 0.804 28 E CB -0.112 29.275 29.700 -0.522 0.000 0.745 28 E HN 0.669 nan 8.360 nan 0.000 0.458 29 D N -0.513 119.719 120.400 -0.281 0.000 2.355 29 D HA 0.043 4.687 4.640 0.007 0.000 0.218 29 D C 0.929 177.136 176.300 -0.156 0.000 1.004 29 D CA 0.838 54.729 54.000 -0.182 0.000 0.880 29 D CB 0.280 41.000 40.800 -0.133 0.000 0.911 29 D HN 0.262 nan 8.370 nan 0.000 0.528 30 G N 1.528 110.210 108.800 -0.196 0.000 2.225 30 G HA2 -0.276 3.688 3.960 0.007 0.000 0.264 30 G HA3 -0.276 3.688 3.960 0.007 0.000 0.264 30 G C -0.091 174.775 174.900 -0.056 0.000 1.060 30 G CA 0.122 45.143 45.100 -0.133 0.000 0.833 30 G HN 0.358 nan 8.290 nan 0.000 0.498 31 E N -0.642 119.535 120.200 -0.038 0.000 2.320 31 E HA 0.772 5.127 4.350 0.007 0.000 0.264 31 E C 0.226 176.874 176.600 0.080 0.000 0.923 31 E CA -0.346 56.064 56.400 0.016 0.000 0.796 31 E CB 2.016 31.718 29.700 0.004 0.000 1.262 31 E HN 0.458 nan 8.360 nan 0.000 0.428 32 T N -2.497 112.132 114.554 0.124 0.000 2.865 32 T HA 0.725 5.079 4.350 0.007 0.000 0.294 32 T C -0.658 174.186 174.700 0.240 0.000 1.119 32 T CA -0.836 61.395 62.100 0.219 0.000 1.007 32 T CB 1.354 70.342 68.868 0.200 0.000 1.225 32 T HN 0.414 nan 8.240 nan 0.000 0.515 33 V N -2.551 117.577 119.914 0.357 0.000 2.971 33 V HA 0.966 5.090 4.120 0.007 0.000 0.309 33 V C 0.236 176.556 176.094 0.377 0.000 1.130 33 V CA 0.024 62.508 62.300 0.306 0.000 0.964 33 V CB 0.733 32.746 31.823 0.316 0.000 1.029 33 V HN 2.371 nan 8.190 nan 0.000 0.427 34 G N 2.745 111.692 108.800 0.245 0.000 2.730 34 G HA2 0.035 3.999 3.960 0.007 0.000 0.686 34 G HA3 0.035 3.999 3.960 0.007 0.000 0.686 34 G C 0.557 175.575 174.900 0.197 0.000 1.343 34 G CA 0.374 45.655 45.100 0.301 0.000 0.826 34 G HN 2.415 nan 8.290 nan 0.000 0.582 35 S N -0.356 115.442 115.700 0.164 0.000 2.447 35 S HA -0.075 4.400 4.470 0.007 0.000 0.233 35 S C 1.498 176.119 174.600 0.036 0.000 1.006 35 S CA 1.552 59.806 58.200 0.089 0.000 0.957 35 S CB -0.024 63.225 63.200 0.082 0.000 0.773 35 S HN 0.654 nan 8.310 nan 0.000 0.507 36 N N 1.467 120.166 118.700 -0.001 0.000 2.322 36 N HA 0.131 4.875 4.740 0.007 0.000 0.194 36 N C 0.017 175.349 175.510 -0.298 0.000 1.126 36 N CA 0.627 53.555 53.050 -0.203 0.000 0.845 36 N CB 0.327 38.602 38.487 -0.353 0.000 0.976 36 N HN 0.458 nan 8.380 nan 0.000 0.475 37 S N 0.591 116.240 115.700 -0.086 0.000 3.527 37 S HA -0.233 4.241 4.470 0.007 0.000 0.409 37 S C -0.678 173.986 174.600 0.108 0.000 0.900 37 S CA 0.031 58.257 58.200 0.045 0.000 1.320 37 S CB -1.738 61.486 63.200 0.041 0.000 0.915 37 S HN 0.264 nan 8.310 nan 0.000 0.575 38 Y N 2.774 123.298 120.300 0.374 0.000 2.310 38 Y HA 0.548 5.101 4.550 0.006 0.000 0.326 38 Y C -1.462 174.794 175.900 0.593 0.000 1.151 38 Y CA -1.989 56.364 58.100 0.422 0.000 1.195 38 Y CB 0.849 39.446 38.460 0.229 0.000 1.210 38 Y HN 0.259 nan 8.280 nan 0.000 0.483 39 P HA 0.185 nan 4.420 nan 0.000 0.281 39 P C -1.247 176.309 177.300 0.427 0.000 1.249 39 P CA -0.072 63.404 63.100 0.627 0.000 0.810 39 P CB 1.450 33.473 31.700 0.538 0.000 1.008 40 H N -1.012 118.285 119.070 0.378 0.000 2.949 40 H HA 0.513 5.073 4.556 0.008 0.000 0.356 40 H C -0.433 175.082 175.328 0.312 0.000 1.212 40 H CA -1.364 54.858 56.048 0.289 0.000 1.136 40 H CB 0.800 30.645 29.762 0.140 0.000 1.869 40 H HN 0.230 nan 8.280 nan 0.000 0.556 41 K N 0.866 121.573 120.400 0.511 0.000 2.489 41 K HA 0.014 4.338 4.320 0.007 0.000 0.278 41 K C -1.276 175.472 176.600 0.247 0.000 1.000 41 K CA -0.119 56.290 56.287 0.202 0.000 1.012 41 K CB 0.133 32.685 32.500 0.085 0.000 0.903 41 K HN 0.680 nan 8.250 nan 0.000 0.485 42 Y N 4.293 124.542 120.300 -0.085 0.000 2.369 42 Y HA 0.211 4.764 4.550 0.005 0.000 0.337 42 Y C 0.102 175.951 175.900 -0.086 0.000 0.961 42 Y CA -0.336 57.729 58.100 -0.057 0.000 1.186 42 Y CB 0.813 39.195 38.460 -0.131 0.000 1.139 42 Y HN 0.751 nan 8.280 nan 0.000 0.494 43 N N 3.629 121.904 118.700 -0.708 0.000 2.457 43 N HA -0.136 4.608 4.740 0.007 0.000 0.180 43 N C -0.065 175.017 175.510 -0.713 0.000 1.050 43 N CA 0.560 53.172 53.050 -0.730 0.000 0.906 43 N CB -0.066 37.733 38.487 -1.148 0.000 0.968 43 N HN 0.683 nan 8.380 nan 0.000 0.445 44 N N -0.384 117.651 118.700 -1.109 0.000 2.738 44 N HA -0.218 4.526 4.740 0.007 0.000 0.249 44 N C -0.350 174.991 175.510 -0.281 0.000 1.047 44 N CA 0.219 52.958 53.050 -0.519 0.000 0.707 44 N CB -1.468 37.059 38.487 0.066 0.000 0.937 44 N HN 0.299 nan 8.380 nan 0.000 0.545 45 Y N -0.072 120.087 120.300 -0.236 0.000 2.274 45 Y HA -0.071 4.484 4.550 0.009 0.000 0.290 45 Y C 2.067 177.867 175.900 -0.167 0.000 1.145 45 Y CA 1.338 59.355 58.100 -0.139 0.000 1.203 45 Y CB -0.202 38.209 38.460 -0.082 0.000 0.984 45 Y HN 0.303 nan 8.280 nan 0.000 0.533 46 E N -0.505 119.639 120.200 -0.094 0.000 2.153 46 E HA -0.018 4.336 4.350 0.007 0.000 0.194 46 E C 1.895 178.208 176.600 -0.478 0.000 0.988 46 E CA 1.161 57.335 56.400 -0.377 0.000 0.811 46 E CB -0.558 28.619 29.700 -0.871 0.000 0.746 46 E HN 0.440 nan 8.360 nan 0.000 0.466 47 G N -0.217 108.359 108.800 -0.373 0.000 2.171 47 G HA2 -0.268 3.696 3.960 0.007 0.000 0.238 47 G HA3 -0.268 3.696 3.960 0.007 0.000 0.238 47 G C -0.242 174.473 174.900 -0.308 0.000 1.039 47 G CA -0.186 44.760 45.100 -0.256 0.000 0.759 47 G HN 0.111 nan 8.290 nan 0.000 0.501 48 F N 0.850 120.621 119.950 -0.298 0.000 2.553 48 F HA 0.286 4.817 4.527 0.006 0.000 0.356 48 F C 1.154 176.581 175.800 -0.622 0.000 1.142 48 F CA 0.178 57.841 58.000 -0.562 0.000 1.322 48 F CB 0.573 38.934 39.000 -1.065 0.000 1.126 48 F HN 0.026 nan 8.300 nan 0.000 0.599 49 D N 3.549 123.819 120.400 -0.216 0.000 2.564 49 D HA 0.232 4.877 4.640 0.007 0.000 0.226 49 D C -0.223 176.029 176.300 -0.080 0.000 1.149 49 D CA -0.310 53.619 54.000 -0.118 0.000 0.994 49 D CB -0.631 40.154 40.800 -0.025 0.000 1.029 49 D HN 0.119 nan 8.370 nan 0.000 0.517 50 F N 1.192 121.174 119.950 0.053 0.000 2.459 50 F HA 0.173 4.704 4.527 0.006 0.000 0.346 50 F C 2.189 178.023 175.800 0.057 0.000 1.128 50 F CA -1.068 56.929 58.000 -0.005 0.000 1.268 50 F CB 1.100 40.016 39.000 -0.139 0.000 1.161 50 F HN 0.272 nan 8.300 nan 0.000 0.583 51 S N 0.544 116.395 115.700 0.252 0.000 2.562 51 S HA 0.146 4.620 4.470 0.007 0.000 0.221 51 S C 0.162 174.856 174.600 0.156 0.000 0.975 51 S CA 0.307 58.603 58.200 0.160 0.000 0.918 51 S CB -0.820 62.444 63.200 0.107 0.000 0.772 51 S HN 0.430 nan 8.310 nan 0.000 0.531 52 V N -0.492 119.545 119.914 0.204 0.000 2.881 52 V HA 0.781 4.905 4.120 0.007 0.000 0.316 52 V C 0.191 176.448 176.094 0.272 0.000 1.070 52 V CA -0.741 61.669 62.300 0.182 0.000 0.976 52 V CB 1.226 33.127 31.823 0.131 0.000 1.038 52 V HN 0.260 nan 8.190 nan 0.000 0.446 53 S N 2.401 118.185 115.700 0.141 0.000 2.592 53 S HA 0.463 4.937 4.470 0.007 0.000 0.271 53 S C 0.488 174.963 174.600 -0.209 0.000 1.326 53 S CA 0.169 58.391 58.200 0.037 0.000 1.024 53 S CB 0.727 63.927 63.200 0.001 0.000 0.921 53 S HN 1.884 nan 8.310 nan 0.000 0.527 54 S N 3.205 118.596 115.700 -0.515 0.000 2.655 54 S HA 0.559 5.034 4.470 0.007 0.000 0.265 54 S C -2.778 171.561 174.600 -0.436 0.000 1.240 54 S CA -1.165 56.429 58.200 -1.010 0.000 0.986 54 S CB -0.338 62.314 63.200 -0.914 0.000 0.985 54 S HN 0.638 nan 8.310 nan 0.000 0.562 55 P HA 0.299 nan 4.420 nan 0.000 0.269 55 P C -1.204 175.645 177.300 -0.752 0.000 1.215 55 P CA -0.042 62.723 63.100 -0.558 0.000 0.780 55 P CB 0.076 31.556 31.700 -0.367 0.000 0.898 56 Y N 0.444 120.441 120.300 -0.506 0.000 2.487 56 Y HA 0.561 5.112 4.550 0.003 0.000 0.337 56 Y C -0.160 175.204 175.900 -0.894 0.000 1.076 56 Y CA -0.199 57.589 58.100 -0.520 0.000 1.115 56 Y CB 1.170 39.527 38.460 -0.171 0.000 1.235 56 Y HN 0.311 nan 8.280 nan 0.000 0.468 57 Y N -0.159 119.925 120.300 -0.360 0.000 2.477 57 Y HA 0.436 4.987 4.550 0.002 0.000 0.347 57 Y C -0.488 174.993 175.900 -0.697 0.000 0.981 57 Y CA -1.543 56.220 58.100 -0.562 0.000 1.033 57 Y CB 2.021 39.922 38.460 -0.931 0.000 1.245 57 Y HN 0.555 nan 8.280 nan 0.000 0.455 58 E N 2.483 122.526 120.200 -0.262 0.000 2.207 58 E HA 0.453 4.807 4.350 0.007 0.000 0.270 58 E C -1.531 175.078 176.600 0.015 0.000 0.927 58 E CA -0.905 55.339 56.400 -0.260 0.000 0.799 58 E CB 2.874 32.407 29.700 -0.279 0.000 1.172 58 E HN 0.682 nan 8.360 nan 0.000 0.404 59 W N 3.195 124.375 121.300 -0.201 0.000 3.274 59 W HA 0.347 5.013 4.660 0.009 0.000 0.327 59 W C -3.150 173.155 176.519 -0.357 0.000 1.172 59 W CA -2.382 54.872 57.345 -0.151 0.000 1.217 59 W CB 2.061 31.615 29.460 0.156 0.000 1.376 59 W HN 0.416 nan 8.180 nan 0.000 0.507 60 P HA 0.208 nan 4.420 nan 0.000 0.271 60 P C -0.672 176.175 177.300 -0.755 0.000 1.216 60 P CA 0.272 62.718 63.100 -1.090 0.000 0.776 60 P CB 1.254 32.039 31.700 -1.524 0.000 0.881 61 I N 3.194 123.484 120.570 -0.467 0.000 2.465 61 I HA 0.357 4.532 4.170 0.007 0.000 0.291 61 I C -1.250 174.731 176.117 -0.227 0.000 1.014 61 I CA -1.033 60.054 61.300 -0.354 0.000 1.093 61 I CB 0.839 38.510 38.000 -0.549 0.000 1.267 61 I HN 0.103 nan 8.210 nan 0.000 0.431 62 L N 6.350 127.536 121.223 -0.062 0.000 2.325 62 L HA 0.408 4.752 4.340 0.007 0.000 0.278 62 L C 1.350 178.372 176.870 0.254 0.000 1.023 62 L CA -0.552 54.337 54.840 0.082 0.000 0.811 62 L CB 1.896 43.996 42.059 0.068 0.000 1.249 62 L HN 0.736 nan 8.230 nan 0.000 0.431 63 S N -0.954 114.892 115.700 0.244 0.000 2.507 63 S HA -0.135 4.339 4.470 0.007 0.000 0.235 63 S C 1.658 176.317 174.600 0.100 0.000 0.988 63 S CA 0.764 59.064 58.200 0.166 0.000 0.944 63 S CB -0.277 62.945 63.200 0.037 0.000 0.762 63 S HN 0.803 nan 8.310 nan 0.000 0.526 64 S N 0.585 116.343 115.700 0.098 0.000 2.489 64 S HA 0.360 4.834 4.470 0.007 0.000 0.228 64 S C 1.815 176.460 174.600 0.076 0.000 0.995 64 S CA 0.680 58.921 58.200 0.069 0.000 0.934 64 S CB -0.799 62.437 63.200 0.060 0.000 0.771 64 S HN 1.409 nan 8.310 nan 0.000 0.522 65 G N 0.834 109.700 108.800 0.110 0.000 2.217 65 G HA2 -0.192 3.772 3.960 0.007 0.000 0.246 65 G HA3 -0.192 3.772 3.960 0.007 0.000 0.246 65 G C -0.307 174.646 174.900 0.088 0.000 0.990 65 G CA 0.156 45.319 45.100 0.105 0.000 0.627 65 G HN 0.557 nan 8.290 nan 0.000 0.522 66 D N 0.261 120.710 120.400 0.081 0.000 2.312 66 D HA 0.486 5.130 4.640 0.007 0.000 0.248 66 D C 0.714 177.073 176.300 0.099 0.000 1.086 66 D CA -0.241 53.805 54.000 0.076 0.000 0.948 66 D CB 1.951 42.786 40.800 0.059 0.000 1.162 66 D HN 0.099 nan 8.370 nan 0.000 0.446 67 V N 1.856 121.840 119.914 0.117 0.000 2.583 67 V HA -0.060 4.065 4.120 0.007 0.000 0.287 67 V C 0.081 176.291 176.094 0.195 0.000 1.051 67 V CA -0.495 61.924 62.300 0.198 0.000 1.010 67 V CB 0.462 32.413 31.823 0.213 0.000 0.988 67 V HN 0.392 nan 8.190 nan 0.000 0.478 68 Y N 3.711 124.046 120.300 0.057 0.000 2.717 68 Y HA 0.035 4.589 4.550 0.007 0.000 0.330 68 Y C 1.205 177.140 175.900 0.058 0.000 1.217 68 Y CA 0.549 58.576 58.100 -0.122 0.000 1.506 68 Y CB 0.816 38.887 38.460 -0.648 0.000 1.268 68 Y HN 0.665 nan 8.280 nan 0.000 0.561 69 S N 2.789 118.125 115.700 -0.606 0.000 2.847 69 S HA 0.331 4.805 4.470 0.007 0.000 0.254 69 S C 0.998 175.279 174.600 -0.531 0.000 1.039 69 S CA 0.123 58.092 58.200 -0.385 0.000 1.113 69 S CB 0.930 64.043 63.200 -0.145 0.000 1.092 69 S HN 1.134 nan 8.310 nan 0.000 0.620 70 G N 0.805 108.966 108.800 -1.064 0.000 3.511 70 G HA2 0.063 4.027 3.960 0.007 0.000 0.218 70 G HA3 0.063 4.027 3.960 0.007 0.000 0.218 70 G C 0.494 175.316 174.900 -0.130 0.000 1.001 70 G CA 0.049 44.875 45.100 -0.458 0.000 0.877 70 G HN 0.600 nan 8.290 nan 0.000 0.450 71 G N 0.629 109.380 108.800 -0.082 0.000 2.829 71 G HA2 0.441 4.405 3.960 0.007 0.000 0.173 71 G HA3 0.441 4.405 3.960 0.007 0.000 0.173 71 G C 0.556 175.622 174.900 0.277 0.000 1.476 71 G CA 0.868 46.033 45.100 0.108 0.000 1.072 71 G HN 1.084 nan 8.290 nan 0.000 0.577 72 S N 1.440 117.254 115.700 0.190 0.000 2.544 72 S HA 0.165 4.640 4.470 0.007 0.000 0.290 72 S C -0.880 173.837 174.600 0.196 0.000 1.276 72 S CA -0.566 57.736 58.200 0.170 0.000 1.075 72 S CB 0.986 64.247 63.200 0.101 0.000 0.849 72 S HN 0.334 nan 8.310 nan 0.000 0.494 73 P HA 0.216 nan 4.420 nan 0.000 0.249 73 P C 0.945 178.138 177.300 -0.178 0.000 1.229 73 P CA 0.677 63.601 63.100 -0.293 0.000 0.788 73 P CB -0.574 30.782 31.700 -0.573 0.000 1.072 74 G N 0.725 109.511 108.800 -0.022 0.000 2.698 74 G HA2 -0.147 3.817 3.960 0.007 0.000 0.233 74 G HA3 -0.147 3.817 3.960 0.007 0.000 0.233 74 G C 0.744 175.674 174.900 0.050 0.000 1.352 74 G CA -0.131 44.978 45.100 0.015 0.000 0.879 74 G HN 0.325 nan 8.290 nan 0.000 0.567 75 A N -0.783 122.090 122.820 0.088 0.000 2.303 75 A HA 0.459 4.784 4.320 0.007 0.000 0.217 75 A C 0.622 178.280 177.584 0.123 0.000 1.205 75 A CA 1.415 53.556 52.037 0.175 0.000 0.875 75 A CB 0.104 19.208 19.000 0.173 0.000 0.910 75 A HN 0.630 nan 8.150 nan 0.000 0.501 76 D N 0.646 121.066 120.400 0.034 0.000 2.181 76 D HA 0.569 5.213 4.640 0.007 0.000 0.248 76 D C -0.117 176.064 176.300 -0.200 0.000 1.020 76 D CA -0.075 53.904 54.000 -0.036 0.000 0.891 76 D CB 1.049 41.867 40.800 0.030 0.000 1.187 76 D HN 0.075 nan 8.370 nan 0.000 0.443 77 R N 0.359 120.695 120.500 -0.273 0.000 2.698 77 R HA 0.537 4.881 4.340 0.007 0.000 0.275 77 R C -1.161 174.896 176.300 -0.405 0.000 1.001 77 R CA -0.987 54.887 56.100 -0.377 0.000 0.896 77 R CB 2.068 32.105 30.300 -0.439 0.000 1.218 77 R HN 0.287 nan 8.270 nan 0.000 0.462 78 V N 2.091 121.818 119.914 -0.312 0.000 2.483 78 V HA 0.504 4.628 4.120 0.007 0.000 0.295 78 V C -0.721 175.214 176.094 -0.266 0.000 1.035 78 V CA -0.604 61.530 62.300 -0.278 0.000 0.896 78 V CB 1.897 33.651 31.823 -0.115 0.000 0.986 78 V HN 0.451 nan 8.190 nan 0.000 0.447 79 V N 7.949 127.615 119.914 -0.413 0.000 2.448 79 V HA 0.607 4.732 4.120 0.007 0.000 0.295 79 V C -0.376 175.512 176.094 -0.343 0.000 1.025 79 V CA -0.446 61.526 62.300 -0.547 0.000 0.859 79 V CB 1.083 32.347 31.823 -0.931 0.000 0.988 79 V HN 0.843 nan 8.190 nan 0.000 0.431 80 F N 2.923 122.765 119.950 -0.180 0.000 2.620 80 F HA 0.875 5.403 4.527 0.002 0.000 0.320 80 F C -0.322 175.522 175.800 0.073 0.000 1.069 80 F CA -1.137 56.807 58.000 -0.092 0.000 0.953 80 F CB 1.376 40.333 39.000 -0.072 0.000 1.322 80 F HN 0.485 nan 8.300 nan 0.000 0.479 81 N N -0.659 118.232 118.700 0.319 0.000 2.725 81 N HA 0.257 5.001 4.740 0.007 0.000 0.312 81 N C 0.347 176.104 175.510 0.413 0.000 1.295 81 N CA -0.522 52.685 53.050 0.261 0.000 0.914 81 N CB 0.110 38.675 38.487 0.130 0.000 1.177 81 N HN 0.658 nan 8.380 nan 0.000 0.601 82 E N -0.392 120.005 120.200 0.328 0.000 2.209 82 E HA -0.101 4.253 4.350 0.007 0.000 0.196 82 E C 0.148 176.957 176.600 0.348 0.000 0.993 82 E CA 0.988 57.630 56.400 0.402 0.000 0.819 82 E CB -0.321 29.551 29.700 0.286 0.000 0.745 82 E HN 0.523 nan 8.360 nan 0.000 0.477 83 N N 0.988 119.787 118.700 0.166 0.000 2.314 83 N HA -0.043 4.701 4.740 0.007 0.000 0.200 83 N C 0.018 175.418 175.510 -0.183 0.000 1.135 83 N CA 0.040 53.112 53.050 0.037 0.000 0.835 83 N CB -0.122 38.378 38.487 0.021 0.000 0.989 83 N HN 0.301 nan 8.380 nan 0.000 0.478 84 N N 0.797 119.306 118.700 -0.319 0.000 2.754 84 N HA -0.203 4.542 4.740 0.007 0.000 0.248 84 N C -1.091 174.232 175.510 -0.312 0.000 1.093 84 N CA 0.199 52.820 53.050 -0.715 0.000 0.699 84 N CB -0.559 37.073 38.487 -1.425 0.000 1.016 84 N HN 0.399 nan 8.380 nan 0.000 0.552 85 Q N 0.762 120.501 119.800 -0.102 0.000 2.241 85 Q HA 0.382 4.726 4.340 0.007 0.000 0.254 85 Q C -0.280 175.706 176.000 -0.023 0.000 0.917 85 Q CA -0.785 54.983 55.803 -0.058 0.000 0.919 85 Q CB 1.893 30.623 28.738 -0.014 0.000 1.237 85 Q HN 0.265 nan 8.270 nan 0.000 0.434 86 L N 1.966 123.154 121.223 -0.058 0.000 2.418 86 L HA 0.194 4.538 4.340 0.007 0.000 0.274 86 L C 0.353 177.134 176.870 -0.149 0.000 1.135 86 L CA 0.706 55.491 54.840 -0.091 0.000 0.870 86 L CB 0.682 42.683 42.059 -0.097 0.000 1.154 86 L HN 0.847 nan 8.230 nan 0.000 0.462 87 A N 3.713 126.343 122.820 -0.317 0.000 1.924 87 A HA 0.669 4.993 4.320 0.007 0.000 0.211 87 A C 0.927 178.140 177.584 -0.617 0.000 1.198 87 A CA 0.854 52.525 52.037 -0.609 0.000 0.657 87 A CB -0.426 17.824 19.000 -1.250 0.000 0.852 87 A HN 0.999 nan 8.150 nan 0.000 0.454 88 G N -2.565 105.880 108.800 -0.592 0.000 2.322 88 G HA2 0.448 4.413 3.960 0.007 0.000 0.295 88 G HA3 0.448 4.413 3.960 0.007 0.000 0.295 88 G C -1.862 172.754 174.900 -0.475 0.000 1.369 88 G CA 0.005 44.874 45.100 -0.384 0.000 0.821 88 G HN 0.564 nan 8.290 nan 0.000 0.536 89 V N 1.227 120.882 119.914 -0.432 0.000 2.444 89 V HA 0.704 4.828 4.120 0.007 0.000 0.294 89 V C 0.323 176.202 176.094 -0.358 0.000 1.022 89 V CA -0.540 61.477 62.300 -0.471 0.000 0.850 89 V CB 0.941 32.389 31.823 -0.625 0.000 0.992 89 V HN 0.927 nan 8.190 nan 0.000 0.426 90 I N 1.411 121.740 120.570 -0.401 0.000 3.108 90 I HA 0.968 5.142 4.170 0.007 0.000 0.312 90 I C -0.505 175.533 176.117 -0.131 0.000 1.095 90 I CA -0.545 60.559 61.300 -0.327 0.000 1.000 90 I CB 2.683 40.341 38.000 -0.569 0.000 1.229 90 I HN 0.569 nan 8.210 nan 0.000 0.454 91 T N -0.539 114.085 114.554 0.117 0.000 2.889 91 T HA 0.385 4.739 4.350 0.007 0.000 0.315 91 T C 0.047 174.923 174.700 0.293 0.000 1.291 91 T CA -0.393 61.830 62.100 0.205 0.000 1.028 91 T CB 1.274 70.222 68.868 0.134 0.000 1.235 91 T HN 0.734 nan 8.240 nan 0.000 0.491 92 H N 1.609 120.804 119.070 0.208 0.000 2.535 92 H HA 0.168 4.729 4.556 0.008 0.000 0.273 92 H C 0.803 176.151 175.328 0.034 0.000 0.983 92 H CA 0.610 56.648 56.048 -0.015 0.000 1.238 92 H CB 0.086 29.771 29.762 -0.127 0.000 1.412 92 H HN 0.485 nan 8.280 nan 0.000 0.562 93 T N 0.258 114.920 114.554 0.180 0.000 2.867 93 T HA 0.251 4.606 4.350 0.007 0.000 0.297 93 T C 1.221 175.986 174.700 0.107 0.000 0.989 93 T CA 0.898 63.069 62.100 0.119 0.000 1.159 93 T CB 0.549 69.476 68.868 0.100 0.000 0.928 93 T HN 0.616 nan 8.240 nan 0.000 0.538 94 G N 1.856 110.705 108.800 0.081 0.000 2.159 94 G HA2 -0.023 3.942 3.960 0.007 0.000 0.256 94 G HA3 -0.023 3.942 3.960 0.007 0.000 0.256 94 G C 0.115 175.065 174.900 0.083 0.000 0.977 94 G CA -0.072 45.072 45.100 0.074 0.000 0.652 94 G HN 1.173 nan 8.290 nan 0.000 0.531 95 A N -0.045 122.831 122.820 0.093 0.000 2.355 95 A HA 0.889 5.214 4.320 0.007 0.000 0.324 95 A C 0.491 178.107 177.584 0.054 0.000 1.117 95 A CA 0.622 52.715 52.037 0.094 0.000 0.785 95 A CB 1.203 20.289 19.000 0.143 0.000 1.254 95 A HN 1.845 nan 8.150 nan 0.000 0.453 96 S N 1.546 117.269 115.700 0.038 0.000 2.564 96 S HA 0.516 4.990 4.470 0.007 0.000 0.278 96 S C 1.106 175.698 174.600 -0.013 0.000 1.333 96 S CA 0.204 58.410 58.200 0.010 0.000 1.048 96 S CB 0.430 63.635 63.200 0.008 0.000 0.900 96 S HN 2.616 nan 8.310 nan 0.000 0.505 97 G N 2.705 111.482 108.800 -0.038 0.000 2.672 97 G HA2 -0.429 3.535 3.960 0.007 0.000 0.324 97 G HA3 -0.429 3.535 3.960 0.007 0.000 0.324 97 G C 0.704 175.517 174.900 -0.145 0.000 1.286 97 G CA 0.697 45.752 45.100 -0.075 0.000 1.004 97 G HN 1.889 nan 8.290 nan 0.000 0.548 98 N N 1.152 119.762 118.700 -0.150 0.000 2.276 98 N HA 0.295 5.039 4.740 0.007 0.000 0.212 98 N C 0.707 176.154 175.510 -0.104 0.000 1.127 98 N CA 0.881 53.773 53.050 -0.265 0.000 0.834 98 N CB -0.224 38.162 38.487 -0.168 0.000 1.014 98 N HN 0.648 nan 8.380 nan 0.000 0.491 99 N N -0.342 118.348 118.700 -0.017 0.000 2.381 99 N HA 0.447 5.191 4.740 0.007 0.000 0.254 99 N C -1.096 174.441 175.510 0.045 0.000 1.264 99 N CA 0.385 53.474 53.050 0.065 0.000 0.942 99 N CB 0.426 38.965 38.487 0.085 0.000 1.190 99 N HN 0.256 nan 8.380 nan 0.000 0.495 100 F N -0.526 119.595 119.950 0.285 0.000 2.577 100 F HA 0.472 5.005 4.527 0.011 0.000 0.318 100 F C 0.259 176.279 175.800 0.368 0.000 1.065 100 F CA -0.846 57.320 58.000 0.275 0.000 0.929 100 F CB 1.555 40.755 39.000 0.334 0.000 1.237 100 F HN 0.104 nan 8.300 nan 0.000 0.468 101 V N -1.262 118.972 119.914 0.533 0.000 3.040 101 V HA 0.630 4.754 4.120 0.007 0.000 0.312 101 V C -0.783 175.421 176.094 0.184 0.000 1.115 101 V CA -1.081 61.473 62.300 0.423 0.000 0.998 101 V CB 1.693 33.665 31.823 0.247 0.000 1.042 101 V HN 0.790 nan 8.190 nan 0.000 0.433 102 E N 0.808 121.006 120.200 -0.004 0.000 2.366 102 E HA 0.398 4.753 4.350 0.007 0.000 0.266 102 E C -0.640 175.939 176.600 -0.036 0.000 1.051 102 E CA -0.445 55.826 56.400 -0.215 0.000 0.884 102 E CB 1.138 30.650 29.700 -0.313 0.000 1.006 102 E HN 0.939 nan 8.360 nan 0.000 0.417 103 c N 3.041 121.628 118.600 -0.023 0.000 2.539 103 c HA 0.314 4.888 4.570 0.007 0.000 0.392 103 c C 0.833 174.981 174.090 0.097 0.000 1.269 103 c CA -0.576 55.797 56.329 0.072 0.000 2.250 103 c CB 0.029 42.615 42.510 0.126 0.000 2.584 103 c HN 0.820 nan 8.230 nan 0.000 0.589 104 T N 0.000 114.605 114.554 0.085 0.000 3.816 104 T HA 0.000 4.354 4.350 0.007 0.000 0.228 104 T CA 0.000 62.130 62.100 0.049 0.000 1.349 104 T CB 0.000 68.886 68.868 0.029 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658