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 1bir_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNA 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 0.000 177.568 177.584 -0.027 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 1.273 119.853 118.600 -0.032 0.000 2.463 2 c HA 0.452 5.365 4.570 0.572 0.000 0.380 2 c C 1.277 175.337 174.090 -0.051 0.000 1.264 2 c CA -0.296 56.019 56.329 -0.022 0.000 2.161 2 c CB 0.270 42.766 42.510 -0.022 0.000 2.515 2 c HN 0.871 nan 8.230 nan 0.000 0.565 3 D N -0.074 120.302 120.400 -0.039 0.000 2.194 3 D HA 0.010 4.993 4.640 0.572 0.000 0.204 3 D C -0.347 175.662 176.300 -0.485 0.000 0.964 3 D CA 1.606 55.469 54.000 -0.228 0.000 0.846 3 D CB 0.181 40.888 40.800 -0.155 0.000 0.962 3 D HN 0.683 nan 8.370 nan 0.000 0.490 4 Y N -0.758 119.577 120.300 0.059 0.000 2.386 4 Y HA 0.288 5.182 4.550 0.572 0.000 0.334 4 Y C 0.036 175.980 175.900 0.073 0.000 1.002 4 Y CA -0.984 57.159 58.100 0.072 0.000 1.068 4 Y CB 2.231 40.757 38.460 0.111 0.000 1.203 4 Y HN -0.384 nan 8.280 nan 0.000 0.443 5 T N 2.184 116.826 114.554 0.146 0.000 2.833 5 T HA 0.495 5.188 4.350 0.572 0.000 0.297 5 T C -1.150 173.599 174.700 0.083 0.000 1.015 5 T CA -0.393 61.747 62.100 0.068 0.000 0.963 5 T CB -0.221 68.647 68.868 -0.001 0.000 0.955 5 T HN 0.733 nan 8.240 nan 0.000 0.449 6 c N 5.332 123.988 118.600 0.093 0.000 2.206 6 c HA 0.803 5.717 4.570 0.572 0.000 0.324 6 c C 1.784 175.901 174.090 0.046 0.000 1.120 6 c CA 0.203 56.590 56.329 0.097 0.000 1.546 6 c CB -0.983 41.642 42.510 0.192 0.000 2.023 6 c HN 1.390 nan 8.230 nan 0.000 0.448 7 G N 4.131 112.950 108.800 0.032 0.000 2.602 7 G HA2 -0.307 3.996 3.960 0.572 0.000 0.310 7 G HA3 -0.307 3.996 3.960 0.572 0.000 0.310 7 G C 1.165 176.063 174.900 -0.004 0.000 1.183 7 G CA 0.671 45.783 45.100 0.019 0.000 0.979 7 G HN 0.631 nan 8.290 nan 0.000 0.545 8 S N 1.734 117.425 115.700 -0.014 0.000 2.524 8 S HA 0.177 4.991 4.470 0.572 0.000 0.216 8 S C 0.731 175.282 174.600 -0.082 0.000 0.987 8 S CA 0.188 58.366 58.200 -0.036 0.000 0.909 8 S CB 0.032 63.216 63.200 -0.026 0.000 0.781 8 S HN 0.578 nan 8.310 nan 0.000 0.521 9 N N 1.537 120.172 118.700 -0.108 0.000 2.488 9 N HA 0.211 5.294 4.740 0.572 0.000 0.274 9 N C -0.858 174.405 175.510 -0.410 0.000 1.111 9 N CA -0.065 52.821 53.050 -0.272 0.000 0.974 9 N CB 1.056 39.391 38.487 -0.253 0.000 1.089 9 N HN 0.164 nan 8.380 nan 0.000 0.465 10 c N 4.411 122.702 118.600 -0.515 0.000 2.298 10 c HA 0.585 5.498 4.570 0.572 0.000 0.323 10 c C -1.199 172.580 174.090 -0.518 0.000 1.284 10 c CA -0.562 55.543 56.329 -0.375 0.000 1.577 10 c CB -1.425 40.974 42.510 -0.185 0.000 2.249 10 c HN 0.582 nan 8.230 nan 0.000 0.497 11 Y N 3.397 123.742 120.300 0.074 0.000 2.485 11 Y HA 0.598 5.490 4.550 0.570 0.000 0.345 11 Y C 0.682 176.663 175.900 0.135 0.000 0.998 11 Y CA -0.491 57.666 58.100 0.096 0.000 1.059 11 Y CB 1.918 40.439 38.460 0.102 0.000 1.234 11 Y HN 0.749 nan 8.280 nan 0.000 0.461 12 S N -0.547 115.319 115.700 0.278 0.000 2.722 12 S HA 0.362 5.176 4.470 0.572 0.000 0.292 12 S C 0.709 175.453 174.600 0.239 0.000 1.135 12 S CA -0.445 57.871 58.200 0.194 0.000 1.003 12 S CB 1.530 64.797 63.200 0.111 0.000 1.067 12 S HN 0.575 nan 8.310 nan 0.000 0.546 13 S N 1.322 117.139 115.700 0.195 0.000 2.400 13 S HA -0.129 4.685 4.470 0.572 0.000 0.232 13 S C 2.200 176.862 174.600 0.103 0.000 1.025 13 S CA 1.532 59.850 58.200 0.197 0.000 0.993 13 S CB -0.767 62.512 63.200 0.132 0.000 0.808 13 S HN 0.916 nan 8.310 nan 0.000 0.478 14 S N 2.068 117.816 115.700 0.080 0.000 2.383 14 S HA -0.137 4.677 4.470 0.572 0.000 0.227 14 S C 1.354 175.981 174.600 0.045 0.000 1.026 14 S CA 1.113 59.341 58.200 0.048 0.000 0.981 14 S CB -0.493 62.732 63.200 0.042 0.000 0.818 14 S HN 0.353 nan 8.310 nan 0.000 0.472 15 D N 1.714 122.161 120.400 0.078 0.000 2.097 15 D HA -0.037 4.947 4.640 0.572 0.000 0.195 15 D C 2.202 178.494 176.300 -0.014 0.000 0.989 15 D CA 1.159 55.202 54.000 0.072 0.000 0.827 15 D CB -0.560 40.352 40.800 0.187 0.000 0.966 15 D HN 0.347 nan 8.370 nan 0.000 0.456 16 V N 0.945 120.834 119.914 -0.043 0.000 2.295 16 V HA -0.209 4.255 4.120 0.572 0.000 0.246 16 V C 2.557 178.589 176.094 -0.104 0.000 1.049 16 V CA 1.625 63.835 62.300 -0.151 0.000 1.024 16 V CB -0.590 31.077 31.823 -0.260 0.000 0.648 16 V HN 0.123 nan 8.190 nan 0.000 0.447 17 S N -0.183 115.482 115.700 -0.059 0.000 2.368 17 S HA -0.211 4.602 4.470 0.572 0.000 0.225 17 S C 2.099 176.653 174.600 -0.077 0.000 1.030 17 S CA 2.024 60.182 58.200 -0.070 0.000 0.999 17 S CB -0.440 62.735 63.200 -0.042 0.000 0.844 17 S HN 0.702 nan 8.310 nan 0.000 0.459 18 T N 2.265 116.794 114.554 -0.042 0.000 2.708 18 T HA -0.032 4.662 4.350 0.572 0.000 0.266 18 T C 2.142 176.829 174.700 -0.022 0.000 1.037 18 T CA 1.247 63.331 62.100 -0.028 0.000 1.146 18 T CB -0.487 68.384 68.868 0.005 0.000 0.865 18 T HN 0.461 nan 8.240 nan 0.000 0.435 19 A N 1.127 123.951 122.820 0.007 0.000 1.898 19 A HA -0.146 4.517 4.320 0.572 0.000 0.216 19 A C 2.289 179.854 177.584 -0.032 0.000 1.181 19 A CA 1.782 53.889 52.037 0.116 0.000 0.620 19 A CB -0.766 18.305 19.000 0.117 0.000 0.819 19 A HN 0.544 nan 8.150 nan 0.000 0.442 20 Q N -0.507 119.220 119.800 -0.121 0.000 2.061 20 Q HA -0.174 4.509 4.340 0.572 0.000 0.204 20 Q C 2.213 177.937 176.000 -0.461 0.000 0.984 20 Q CA 1.725 57.350 55.803 -0.296 0.000 0.846 20 Q CB -0.357 28.235 28.738 -0.244 0.000 0.902 20 Q HN 0.608 nan 8.270 nan 0.000 0.421 21 A N 0.664 123.305 122.820 -0.299 0.000 1.940 21 A HA -0.164 4.500 4.320 0.572 0.000 0.219 21 A C 2.245 179.643 177.584 -0.310 0.000 1.176 21 A CA 1.781 53.663 52.037 -0.258 0.000 0.631 21 A CB -0.931 17.974 19.000 -0.158 0.000 0.814 21 A HN 0.570 nan 8.150 nan 0.000 0.446 22 A N -0.522 122.084 122.820 -0.357 0.000 1.858 22 A HA 0.142 4.806 4.320 0.572 0.000 0.216 22 A C 2.451 179.493 177.584 -0.902 0.000 1.190 22 A CA 1.945 53.709 52.037 -0.455 0.000 0.617 22 A CB -1.442 17.415 19.000 -0.239 0.000 0.827 22 A HN 0.730 nan 8.150 nan 0.000 0.443 23 G N -1.942 106.009 108.800 -1.414 0.000 2.421 23 G HA2 -0.268 4.036 3.960 0.572 0.000 0.216 23 G HA3 -0.268 4.036 3.960 0.572 0.000 0.216 23 G C 1.585 176.112 174.900 -0.622 0.000 1.171 23 G CA 1.266 45.517 45.100 -1.416 0.000 0.775 23 G HN 0.548 nan 8.290 nan 0.000 0.543 24 Y N 1.206 120.953 120.300 -0.922 0.000 2.181 24 Y HA -0.031 4.860 4.550 0.568 0.000 0.288 24 Y C 2.802 178.531 175.900 -0.285 0.000 1.146 24 Y CA 1.875 59.596 58.100 -0.632 0.000 1.164 24 Y CB 0.010 38.039 38.460 -0.719 0.000 0.982 24 Y HN -0.015 nan 8.280 nan 0.000 0.515 25 K N 0.599 120.832 120.400 -0.279 0.000 2.032 25 K HA -0.193 4.470 4.320 0.572 0.000 0.209 25 K C 2.085 178.524 176.600 -0.267 0.000 1.048 25 K CA 1.888 58.034 56.287 -0.235 0.000 0.927 25 K CB -0.787 31.601 32.500 -0.187 0.000 0.712 25 K HN 0.433 nan 8.250 nan 0.000 0.441 26 L N -0.404 120.655 121.223 -0.273 0.000 2.046 26 L HA -0.206 4.478 4.340 0.572 0.000 0.208 26 L C 2.620 179.387 176.870 -0.172 0.000 1.077 26 L CA 1.551 56.286 54.840 -0.175 0.000 0.747 26 L CB -0.566 41.426 42.059 -0.112 0.000 0.896 26 L HN 0.319 nan 8.230 nan 0.000 0.432 27 H N 0.850 119.748 119.070 -0.288 0.000 2.352 27 H HA -0.230 4.673 4.556 0.578 0.000 0.299 27 H C 2.114 177.204 175.328 -0.397 0.000 1.097 27 H CA 2.124 57.968 56.048 -0.341 0.000 1.311 27 H CB 0.031 29.550 29.762 -0.406 0.000 1.377 27 H HN 0.516 nan 8.280 nan 0.000 0.504 28 E N -0.801 118.990 120.200 -0.682 0.000 2.268 28 E HA -0.124 4.569 4.350 0.572 0.000 0.195 28 E C 0.788 177.175 176.600 -0.354 0.000 0.995 28 E CA 1.191 57.248 56.400 -0.570 0.000 0.836 28 E CB 0.117 29.541 29.700 -0.460 0.000 0.763 28 E HN 0.503 nan 8.360 nan 0.000 0.491 29 D N 0.349 120.579 120.400 -0.283 0.000 2.349 29 D HA 0.094 5.077 4.640 0.572 0.000 0.214 29 D C 0.991 177.200 176.300 -0.153 0.000 1.063 29 D CA 0.796 54.689 54.000 -0.178 0.000 0.847 29 D CB 0.665 41.388 40.800 -0.129 0.000 0.933 29 D HN 0.365 nan 8.370 nan 0.000 0.513 30 G N 1.497 110.175 108.800 -0.203 0.000 2.221 30 G HA2 -0.299 4.004 3.960 0.572 0.000 0.265 30 G HA3 -0.299 4.004 3.960 0.572 0.000 0.265 30 G C 0.038 174.903 174.900 -0.059 0.000 1.041 30 G CA 0.199 45.217 45.100 -0.137 0.000 0.807 30 G HN 0.346 nan 8.290 nan 0.000 0.502 31 E N -0.776 119.395 120.200 -0.047 0.000 2.222 31 E HA 0.740 5.433 4.350 0.572 0.000 0.267 31 E C -0.256 176.389 176.600 0.075 0.000 0.963 31 E CA -0.548 55.859 56.400 0.010 0.000 0.837 31 E CB 1.871 31.570 29.700 -0.001 0.000 1.183 31 E HN 0.081 nan 8.360 nan 0.000 0.403 32 T N 0.480 115.105 114.554 0.119 0.000 2.883 32 T HA 0.500 5.194 4.350 0.572 0.000 0.301 32 T C -1.441 173.395 174.700 0.226 0.000 1.158 32 T CA -0.494 61.727 62.100 0.201 0.000 1.007 32 T CB 1.668 70.633 68.868 0.162 0.000 1.186 32 T HN 0.155 nan 8.240 nan 0.000 0.499 33 V N 1.243 121.360 119.914 0.337 0.000 3.007 33 V HA 0.915 5.379 4.120 0.572 0.000 0.311 33 V C 0.213 176.527 176.094 0.367 0.000 1.120 33 V CA 0.290 62.773 62.300 0.306 0.000 0.980 33 V CB 1.694 33.724 31.823 0.344 0.000 1.033 33 V HN 1.429 nan 8.190 nan 0.000 0.429 34 G N 2.764 111.715 108.800 0.252 0.000 2.705 34 G HA2 -0.109 4.194 3.960 0.572 0.000 0.686 34 G HA3 -0.109 4.194 3.960 0.572 0.000 0.686 34 G C 0.517 175.541 174.900 0.207 0.000 1.285 34 G CA -0.050 45.238 45.100 0.314 0.000 0.800 34 G HN 0.862 nan 8.290 nan 0.000 0.611 35 S N 0.135 115.938 115.700 0.171 0.000 2.419 35 S HA -0.099 4.714 4.470 0.572 0.000 0.233 35 S C 1.796 176.438 174.600 0.070 0.000 1.016 35 S CA 1.721 59.982 58.200 0.102 0.000 0.974 35 S CB -0.197 63.055 63.200 0.087 0.000 0.786 35 S HN 0.625 nan 8.310 nan 0.000 0.492 36 N N 0.783 119.525 118.700 0.070 0.000 2.268 36 N HA 0.171 5.254 4.740 0.572 0.000 0.204 36 N C -0.712 174.675 175.510 -0.205 0.000 1.124 36 N CA -0.125 52.876 53.050 -0.081 0.000 0.838 36 N CB 0.297 38.729 38.487 -0.092 0.000 0.994 36 N HN -0.010 nan 8.380 nan 0.000 0.489 37 S N 0.860 116.540 115.700 -0.033 0.000 3.430 37 S HA -0.220 4.593 4.470 0.572 0.000 0.442 37 S C -0.954 173.665 174.600 0.031 0.000 0.845 37 S CA 0.466 58.698 58.200 0.053 0.000 1.357 37 S CB -1.355 61.886 63.200 0.070 0.000 0.925 37 S HN 0.354 nan 8.310 nan 0.000 0.642 38 Y N 1.987 122.445 120.300 0.262 0.000 2.361 38 Y HA 0.544 5.428 4.550 0.557 0.000 0.332 38 Y C -1.570 174.652 175.900 0.537 0.000 1.101 38 Y CA -2.192 56.054 58.100 0.243 0.000 1.137 38 Y CB 1.007 39.460 38.460 -0.012 0.000 1.207 38 Y HN 0.182 nan 8.280 nan 0.000 0.463 39 P HA 0.178 nan 4.420 nan 0.000 0.278 39 P C -1.179 176.335 177.300 0.358 0.000 1.258 39 P CA -0.019 63.430 63.100 0.583 0.000 0.811 39 P CB 1.468 33.514 31.700 0.577 0.000 1.063 40 H N -1.745 117.540 119.070 0.357 0.000 3.008 40 H HA 0.405 5.295 4.556 0.556 0.000 0.354 40 H C -0.618 174.857 175.328 0.245 0.000 1.252 40 H CA -1.256 54.944 56.048 0.253 0.000 1.117 40 H CB 1.252 31.060 29.762 0.076 0.000 1.857 40 H HN 0.287 nan 8.280 nan 0.000 0.547 41 K N 1.338 121.954 120.400 0.362 0.000 2.511 41 K HA -0.069 4.595 4.320 0.572 0.000 0.280 41 K C -1.349 175.324 176.600 0.122 0.000 1.008 41 K CA 0.089 56.402 56.287 0.044 0.000 1.050 41 K CB 0.206 32.669 32.500 -0.062 0.000 0.889 41 K HN 0.518 nan 8.250 nan 0.000 0.484 42 Y N 4.370 124.617 120.300 -0.087 0.000 2.342 42 Y HA 0.186 4.891 4.550 0.259 0.000 0.338 42 Y C 0.167 176.018 175.900 -0.081 0.000 0.965 42 Y CA -0.314 57.767 58.100 -0.031 0.000 1.159 42 Y CB 0.902 39.367 38.460 0.008 0.000 1.157 42 Y HN 0.718 nan 8.280 nan 0.000 0.486 43 N N 3.389 121.641 118.700 -0.748 0.000 2.457 43 N HA -0.111 4.972 4.740 0.572 0.000 0.180 43 N C -0.065 175.085 175.510 -0.599 0.000 1.050 43 N CA 0.660 53.312 53.050 -0.664 0.000 0.906 43 N CB -0.060 37.899 38.487 -0.880 0.000 0.968 43 N HN 0.674 nan 8.380 nan 0.000 0.445 44 N N -0.728 117.395 118.700 -0.962 0.000 2.758 44 N HA -0.213 4.871 4.740 0.572 0.000 0.248 44 N C -0.382 174.927 175.510 -0.335 0.000 1.076 44 N CA 0.197 52.988 53.050 -0.431 0.000 0.696 44 N CB -1.488 37.040 38.487 0.069 0.000 0.979 44 N HN 0.297 nan 8.380 nan 0.000 0.550 45 Y N 0.090 120.193 120.300 -0.328 0.000 2.207 45 Y HA -0.138 4.745 4.550 0.555 0.000 0.287 45 Y C 2.105 177.840 175.900 -0.274 0.000 1.156 45 Y CA 1.617 59.577 58.100 -0.234 0.000 1.182 45 Y CB -0.347 38.003 38.460 -0.183 0.000 0.979 45 Y HN 0.296 nan 8.280 nan 0.000 0.521 46 E N -0.551 119.499 120.200 -0.250 0.000 2.265 46 E HA 0.016 4.710 4.350 0.572 0.000 0.196 46 E C 1.740 177.983 176.600 -0.596 0.000 0.996 46 E CA 0.971 57.050 56.400 -0.536 0.000 0.832 46 E CB -0.533 28.494 29.700 -1.121 0.000 0.756 46 E HN 0.451 nan 8.360 nan 0.000 0.491 47 G N 0.418 108.925 108.800 -0.489 0.000 2.256 47 G HA2 -0.278 4.026 3.960 0.572 0.000 0.272 47 G HA3 -0.278 4.026 3.960 0.572 0.000 0.272 47 G C -0.357 174.324 174.900 -0.366 0.000 1.076 47 G CA -0.203 44.702 45.100 -0.327 0.000 0.882 47 G HN 0.103 nan 8.290 nan 0.000 0.497 48 F N 0.075 119.793 119.950 -0.386 0.000 2.518 48 F HA 0.332 4.995 4.527 0.227 0.000 0.359 48 F C 1.148 176.589 175.800 -0.599 0.000 1.118 48 F CA -0.723 56.933 58.000 -0.574 0.000 1.287 48 F CB 0.693 39.098 39.000 -0.992 0.000 1.132 48 F HN 0.140 nan 8.300 nan 0.000 0.587 49 D N 2.808 123.136 120.400 -0.121 0.000 2.688 49 D HA 0.091 5.074 4.640 0.572 0.000 0.228 49 D C -0.730 175.597 176.300 0.044 0.000 1.116 49 D CA -0.077 53.901 54.000 -0.037 0.000 1.023 49 D CB -0.820 39.995 40.800 0.024 0.000 1.100 49 D HN 0.041 nan 8.370 nan 0.000 0.487 50 F N 0.678 120.677 119.950 0.081 0.000 2.495 50 F HA 0.085 4.922 4.527 0.517 0.000 0.365 50 F C 2.072 177.925 175.800 0.088 0.000 1.090 50 F CA -0.958 57.056 58.000 0.024 0.000 1.235 50 F CB 0.964 39.884 39.000 -0.134 0.000 1.119 50 F HN 0.203 nan 8.300 nan 0.000 0.562 51 S N 0.593 116.453 115.700 0.266 0.000 2.562 51 S HA 0.107 4.920 4.470 0.572 0.000 0.221 51 S C 0.408 175.119 174.600 0.185 0.000 0.975 51 S CA -0.108 58.200 58.200 0.181 0.000 0.918 51 S CB -0.272 63.002 63.200 0.123 0.000 0.772 51 S HN 0.277 nan 8.310 nan 0.000 0.531 52 V N 3.276 123.331 119.914 0.235 0.000 2.539 52 V HA 0.492 4.955 4.120 0.572 0.000 0.292 52 V C 0.457 176.756 176.094 0.342 0.000 1.045 52 V CA -0.615 61.821 62.300 0.227 0.000 0.945 52 V CB 1.683 33.604 31.823 0.165 0.000 0.993 52 V HN 0.647 nan 8.190 nan 0.000 0.464 53 S N 4.030 119.851 115.700 0.201 0.000 2.585 53 S HA 0.351 5.164 4.470 0.572 0.000 0.273 53 S C 0.272 174.795 174.600 -0.128 0.000 1.339 53 S CA -0.253 58.002 58.200 0.091 0.000 1.028 53 S CB 1.034 64.256 63.200 0.036 0.000 0.906 53 S HN 1.038 nan 8.310 nan 0.000 0.528 54 S N 1.674 117.090 115.700 -0.474 0.000 2.655 54 S HA 0.539 5.352 4.470 0.572 0.000 0.265 54 S C -2.419 171.945 174.600 -0.392 0.000 1.240 54 S CA -1.182 56.425 58.200 -0.987 0.000 0.986 54 S CB -0.620 62.001 63.200 -0.965 0.000 0.985 54 S HN 0.766 nan 8.310 nan 0.000 0.562 55 P HA 0.272 nan 4.420 nan 0.000 0.274 55 P C -1.389 175.554 177.300 -0.595 0.000 1.231 55 P CA -0.196 62.602 63.100 -0.503 0.000 0.790 55 P CB 0.089 31.594 31.700 -0.325 0.000 0.951 56 Y N 0.462 120.539 120.300 -0.372 0.000 2.420 56 Y HA 0.490 5.396 4.550 0.593 0.000 0.334 56 Y C 0.140 175.590 175.900 -0.750 0.000 1.094 56 Y CA -0.316 57.562 58.100 -0.370 0.000 1.126 56 Y CB 1.249 39.692 38.460 -0.027 0.000 1.217 56 Y HN 0.285 nan 8.280 nan 0.000 0.462 57 Y N -0.031 120.112 120.300 -0.261 0.000 2.477 57 Y HA 0.419 5.316 4.550 0.578 0.000 0.347 57 Y C -0.371 175.226 175.900 -0.505 0.000 0.981 57 Y CA -1.478 56.362 58.100 -0.433 0.000 1.033 57 Y CB 2.040 39.998 38.460 -0.837 0.000 1.245 57 Y HN 0.569 nan 8.280 nan 0.000 0.455 58 E N 2.616 122.807 120.200 -0.014 0.000 2.207 58 E HA 0.417 5.110 4.350 0.572 0.000 0.270 58 E C -1.576 175.148 176.600 0.207 0.000 0.927 58 E CA -0.873 55.537 56.400 0.018 0.000 0.799 58 E CB 2.934 32.677 29.700 0.072 0.000 1.172 58 E HN 0.702 nan 8.360 nan 0.000 0.404 59 W N 3.114 124.395 121.300 -0.032 0.000 3.129 59 W HA 0.352 5.353 4.660 0.568 0.000 0.333 59 W C -3.130 173.209 176.519 -0.300 0.000 1.141 59 W CA -2.313 54.992 57.345 -0.066 0.000 1.224 59 W CB 2.094 31.678 29.460 0.206 0.000 1.393 59 W HN 0.406 nan 8.180 nan 0.000 0.499 60 P HA 0.211 nan 4.420 nan 0.000 0.271 60 P C -0.634 176.279 177.300 -0.645 0.000 1.216 60 P CA 0.227 62.712 63.100 -1.025 0.000 0.776 60 P CB 1.253 32.051 31.700 -1.503 0.000 0.881 61 I N 3.340 123.662 120.570 -0.414 0.000 2.433 61 I HA 0.348 4.862 4.170 0.572 0.000 0.292 61 I C -1.188 174.795 176.117 -0.224 0.000 1.001 61 I CA -1.056 60.043 61.300 -0.335 0.000 1.119 61 I CB 0.784 38.459 38.000 -0.542 0.000 1.289 61 I HN 0.105 nan 8.210 nan 0.000 0.438 62 L N 6.550 127.735 121.223 -0.063 0.000 2.309 62 L HA 0.379 5.063 4.340 0.572 0.000 0.282 62 L C 1.416 178.435 176.870 0.248 0.000 1.036 62 L CA -0.497 54.388 54.840 0.075 0.000 0.806 62 L CB 1.894 43.990 42.059 0.061 0.000 1.220 62 L HN 0.751 nan 8.230 nan 0.000 0.429 63 S N -0.591 115.256 115.700 0.245 0.000 2.447 63 S HA -0.159 4.655 4.470 0.572 0.000 0.233 63 S C 1.728 176.387 174.600 0.098 0.000 1.006 63 S CA 0.947 59.247 58.200 0.167 0.000 0.957 63 S CB -0.307 62.915 63.200 0.037 0.000 0.773 63 S HN 0.805 nan 8.310 nan 0.000 0.507 64 S N 0.688 116.442 115.700 0.089 0.000 2.481 64 S HA 0.345 5.159 4.470 0.572 0.000 0.231 64 S C 1.819 176.462 174.600 0.071 0.000 0.996 64 S CA 0.715 58.951 58.200 0.060 0.000 0.942 64 S CB -0.841 62.389 63.200 0.049 0.000 0.768 64 S HN 1.440 nan 8.310 nan 0.000 0.520 65 G N 0.770 109.633 108.800 0.105 0.000 2.217 65 G HA2 -0.203 4.100 3.960 0.572 0.000 0.246 65 G HA3 -0.203 4.100 3.960 0.572 0.000 0.246 65 G C -0.283 174.666 174.900 0.081 0.000 0.990 65 G CA 0.105 45.266 45.100 0.102 0.000 0.627 65 G HN 0.540 nan 8.290 nan 0.000 0.522 66 D N 0.228 120.671 120.400 0.072 0.000 2.357 66 D HA 0.451 5.435 4.640 0.572 0.000 0.242 66 D C 0.783 177.134 176.300 0.086 0.000 1.153 66 D CA -0.055 53.983 54.000 0.064 0.000 0.918 66 D CB 1.648 42.477 40.800 0.048 0.000 1.181 66 D HN 0.126 nan 8.370 nan 0.000 0.435 67 V N 2.130 122.103 119.914 0.098 0.000 2.546 67 V HA -0.024 4.440 4.120 0.572 0.000 0.284 67 V C 0.004 176.201 176.094 0.170 0.000 1.050 67 V CA -0.618 61.785 62.300 0.171 0.000 0.981 67 V CB 0.769 32.698 31.823 0.175 0.000 0.990 67 V HN 0.384 nan 8.190 nan 0.000 0.474 68 Y N 4.225 124.567 120.300 0.070 0.000 2.721 68 Y HA 0.132 5.034 4.550 0.586 0.000 0.329 68 Y C 1.195 177.130 175.900 0.057 0.000 1.211 68 Y CA 0.589 58.620 58.100 -0.115 0.000 1.512 68 Y CB 0.872 38.940 38.460 -0.654 0.000 1.249 68 Y HN 0.697 nan 8.280 nan 0.000 0.549 69 S N 3.278 118.543 115.700 -0.726 0.000 3.031 69 S HA 0.618 5.432 4.470 0.572 0.000 0.253 69 S C 0.239 174.493 174.600 -0.577 0.000 0.996 69 S CA -0.077 57.852 58.200 -0.452 0.000 1.098 69 S CB -0.230 62.868 63.200 -0.169 0.000 1.042 69 S HN 1.558 nan 8.310 nan 0.000 0.593 70 G N -0.358 107.726 108.800 -1.194 0.000 2.423 70 G HA2 0.455 4.759 3.960 0.572 0.000 0.684 70 G HA3 0.455 4.759 3.960 0.572 0.000 0.684 70 G C 0.201 174.932 174.900 -0.281 0.000 1.309 70 G CA -0.203 44.605 45.100 -0.488 0.000 0.950 70 G HN 1.965 nan 8.290 nan 0.000 0.587 71 G N -1.132 107.677 108.800 0.015 0.000 2.632 71 G HA2 0.257 4.561 3.960 0.572 0.000 0.224 71 G HA3 0.257 4.561 3.960 0.572 0.000 0.224 71 G C 0.619 175.648 174.900 0.216 0.000 1.341 71 G CA 0.873 46.021 45.100 0.080 0.000 0.880 71 G HN 2.331 nan 8.290 nan 0.000 0.566 72 S N 1.746 117.538 115.700 0.153 0.000 2.498 72 S HA 0.471 5.284 4.470 0.572 0.000 0.281 72 S C -0.031 174.650 174.600 0.135 0.000 1.265 72 S CA -0.038 58.239 58.200 0.128 0.000 1.071 72 S CB 0.872 64.114 63.200 0.070 0.000 0.894 72 S HN 0.625 nan 8.310 nan 0.000 0.491 73 P HA 0.213 nan 4.420 nan 0.000 0.245 73 P C 0.969 178.123 177.300 -0.243 0.000 1.206 73 P CA 0.597 63.474 63.100 -0.373 0.000 0.781 73 P CB -0.504 30.795 31.700 -0.668 0.000 0.994 74 G N 0.817 109.567 108.800 -0.083 0.000 2.598 74 G HA2 -0.157 4.146 3.960 0.572 0.000 0.244 74 G HA3 -0.157 4.146 3.960 0.572 0.000 0.244 74 G C 0.735 175.625 174.900 -0.017 0.000 1.302 74 G CA 0.018 45.098 45.100 -0.034 0.000 0.903 74 G HN 0.392 nan 8.290 nan 0.000 0.575 75 A N -0.857 121.982 122.820 0.032 0.000 2.343 75 A HA 0.500 5.163 4.320 0.572 0.000 0.223 75 A C 0.501 178.147 177.584 0.102 0.000 1.214 75 A CA 1.271 53.378 52.037 0.116 0.000 0.900 75 A CB 0.239 19.316 19.000 0.129 0.000 0.942 75 A HN 0.602 nan 8.150 nan 0.000 0.507 76 D N 0.832 121.238 120.400 0.009 0.000 2.181 76 D HA 0.565 5.548 4.640 0.572 0.000 0.248 76 D C -0.168 176.027 176.300 -0.175 0.000 1.020 76 D CA -0.036 53.934 54.000 -0.050 0.000 0.891 76 D CB 1.014 41.828 40.800 0.023 0.000 1.187 76 D HN 0.066 nan 8.370 nan 0.000 0.443 77 R N 0.432 120.811 120.500 -0.201 0.000 2.651 77 R HA 0.442 5.125 4.340 0.572 0.000 0.278 77 R C -0.783 175.365 176.300 -0.253 0.000 1.010 77 R CA -0.959 55.000 56.100 -0.235 0.000 0.896 77 R CB 1.705 31.897 30.300 -0.180 0.000 1.211 77 R HN 0.331 nan 8.270 nan 0.000 0.456 78 V N -0.522 119.284 119.914 -0.181 0.000 2.481 78 V HA 0.660 5.123 4.120 0.572 0.000 0.286 78 V C 0.046 176.085 176.094 -0.090 0.000 1.042 78 V CA -0.701 61.507 62.300 -0.154 0.000 0.928 78 V CB 1.733 33.523 31.823 -0.055 0.000 0.986 78 V HN 0.362 nan 8.190 nan 0.000 0.462 79 V N 6.590 126.362 119.914 -0.238 0.000 2.448 79 V HA 0.714 5.177 4.120 0.572 0.000 0.295 79 V C -0.252 175.728 176.094 -0.191 0.000 1.025 79 V CA -0.294 61.798 62.300 -0.347 0.000 0.859 79 V CB 0.982 32.374 31.823 -0.719 0.000 0.988 79 V HN 1.015 nan 8.190 nan 0.000 0.431 80 F N 2.762 122.667 119.950 -0.075 0.000 2.650 80 F HA 0.876 5.752 4.527 0.583 0.000 0.320 80 F C -0.392 175.517 175.800 0.183 0.000 1.091 80 F CA -1.079 56.920 58.000 -0.001 0.000 0.962 80 F CB 1.467 40.472 39.000 0.008 0.000 1.363 80 F HN 0.489 nan 8.300 nan 0.000 0.482 81 N N -0.724 118.212 118.700 0.393 0.000 2.813 81 N HA 0.262 5.345 4.740 0.572 0.000 0.320 81 N C 0.357 176.140 175.510 0.454 0.000 1.315 81 N CA -0.518 52.738 53.050 0.343 0.000 0.871 81 N CB 0.163 38.787 38.487 0.228 0.000 1.241 81 N HN 0.651 nan 8.380 nan 0.000 0.602 82 E N -0.138 120.282 120.200 0.367 0.000 2.160 82 E HA -0.147 4.547 4.350 0.572 0.000 0.195 82 E C 0.323 177.152 176.600 0.381 0.000 0.991 82 E CA 1.148 57.791 56.400 0.406 0.000 0.810 82 E CB -0.527 29.350 29.700 0.295 0.000 0.742 82 E HN 0.640 nan 8.360 nan 0.000 0.466 83 N N 0.838 119.659 118.700 0.202 0.000 2.383 83 N HA -0.002 5.082 4.740 0.572 0.000 0.192 83 N C -0.136 175.284 175.510 -0.149 0.000 1.141 83 N CA -0.043 53.043 53.050 0.060 0.000 0.851 83 N CB -0.074 38.437 38.487 0.040 0.000 0.976 83 N HN 0.191 nan 8.380 nan 0.000 0.465 84 N N 1.021 119.570 118.700 -0.251 0.000 2.754 84 N HA -0.209 4.874 4.740 0.572 0.000 0.248 84 N C -1.139 174.219 175.510 -0.254 0.000 1.093 84 N CA 0.099 52.776 53.050 -0.622 0.000 0.699 84 N CB -0.487 37.189 38.487 -1.353 0.000 1.016 84 N HN 0.413 nan 8.380 nan 0.000 0.552 85 Q N 0.860 120.633 119.800 -0.045 0.000 2.245 85 Q HA 0.366 5.050 4.340 0.572 0.000 0.256 85 Q C -0.068 175.950 176.000 0.030 0.000 0.942 85 Q CA -0.600 55.195 55.803 -0.013 0.000 0.896 85 Q CB 2.003 30.757 28.738 0.027 0.000 1.272 85 Q HN 0.243 nan 8.270 nan 0.000 0.442 86 L N 2.140 123.352 121.223 -0.019 0.000 2.360 86 L HA 0.222 4.905 4.340 0.572 0.000 0.276 86 L C 0.219 177.020 176.870 -0.114 0.000 1.121 86 L CA 0.451 55.260 54.840 -0.053 0.000 0.845 86 L CB 0.938 42.953 42.059 -0.074 0.000 1.143 86 L HN 0.909 nan 8.230 nan 0.000 0.452 87 A N 4.381 127.034 122.820 -0.278 0.000 1.901 87 A HA 0.528 5.192 4.320 0.572 0.000 0.210 87 A C 0.812 177.982 177.584 -0.691 0.000 1.208 87 A CA 0.787 52.473 52.037 -0.586 0.000 0.644 87 A CB 0.036 18.349 19.000 -1.145 0.000 0.863 87 A HN 0.883 nan 8.150 nan 0.000 0.454 88 G N -2.510 105.893 108.800 -0.663 0.000 2.342 88 G HA2 0.461 4.765 3.960 0.572 0.000 0.297 88 G HA3 0.461 4.765 3.960 0.572 0.000 0.297 88 G C -1.911 172.746 174.900 -0.405 0.000 1.313 88 G CA 0.049 44.909 45.100 -0.401 0.000 0.830 88 G HN 0.557 nan 8.290 nan 0.000 0.506 89 V N 0.955 120.678 119.914 -0.318 0.000 2.531 89 V HA 0.702 5.166 4.120 0.572 0.000 0.301 89 V C 0.142 176.090 176.094 -0.243 0.000 1.034 89 V CA -0.501 61.587 62.300 -0.354 0.000 0.865 89 V CB 0.950 32.462 31.823 -0.518 0.000 0.995 89 V HN 0.935 nan 8.190 nan 0.000 0.424 90 I N 1.434 121.849 120.570 -0.257 0.000 3.108 90 I HA 0.980 5.493 4.170 0.572 0.000 0.312 90 I C -0.432 175.589 176.117 -0.159 0.000 1.095 90 I CA -0.558 60.609 61.300 -0.221 0.000 1.000 90 I CB 2.660 40.515 38.000 -0.241 0.000 1.229 90 I HN 0.544 nan 8.210 nan 0.000 0.454 91 T N -0.824 113.653 114.554 -0.128 0.000 2.889 91 T HA 0.405 5.098 4.350 0.572 0.000 0.315 91 T C -0.074 174.545 174.700 -0.136 0.000 1.291 91 T CA -0.400 61.644 62.100 -0.094 0.000 1.028 91 T CB 1.213 70.087 68.868 0.009 0.000 1.235 91 T HN 0.741 nan 8.240 nan 0.000 0.491 92 H N 1.496 120.613 119.070 0.078 0.000 2.551 92 H HA 0.174 5.162 4.556 0.720 0.000 0.266 92 H C 0.653 176.025 175.328 0.073 0.000 0.964 92 H CA 0.414 56.517 56.048 0.091 0.000 1.180 92 H CB 0.292 30.104 29.762 0.084 0.000 1.408 92 H HN 0.452 nan 8.280 nan 0.000 0.563 93 T N 0.348 114.986 114.554 0.140 0.000 2.853 93 T HA 0.246 4.940 4.350 0.572 0.000 0.298 93 T C 1.206 175.954 174.700 0.080 0.000 0.978 93 T CA 0.885 63.044 62.100 0.099 0.000 1.152 93 T CB 0.605 69.518 68.868 0.074 0.000 0.914 93 T HN 0.627 nan 8.240 nan 0.000 0.539 94 G N 2.070 110.915 108.800 0.074 0.000 2.179 94 G HA2 -0.030 4.274 3.960 0.572 0.000 0.260 94 G HA3 -0.030 4.274 3.960 0.572 0.000 0.260 94 G C 0.119 175.064 174.900 0.074 0.000 0.977 94 G CA -0.102 45.036 45.100 0.063 0.000 0.641 94 G HN 1.161 nan 8.290 nan 0.000 0.533 95 A N -0.056 122.822 122.820 0.096 0.000 2.350 95 A HA 0.858 5.522 4.320 0.572 0.000 0.324 95 A C 0.422 178.071 177.584 0.107 0.000 1.118 95 A CA 0.492 52.593 52.037 0.107 0.000 0.783 95 A CB 1.272 20.354 19.000 0.135 0.000 1.236 95 A HN 1.018 nan 8.150 nan 0.000 0.457 96 S N 1.020 116.771 115.700 0.086 0.000 2.562 96 S HA 0.472 5.286 4.470 0.572 0.000 0.281 96 S C 1.442 176.091 174.600 0.082 0.000 1.333 96 S CA 0.457 58.698 58.200 0.069 0.000 1.052 96 S CB 0.728 63.956 63.200 0.047 0.000 0.884 96 S HN 2.186 nan 8.310 nan 0.000 0.506 97 G N 3.512 112.350 108.800 0.063 0.000 2.665 97 G HA2 -0.396 3.908 3.960 0.572 0.000 0.326 97 G HA3 -0.396 3.908 3.960 0.572 0.000 0.326 97 G C 0.377 175.327 174.900 0.084 0.000 1.231 97 G CA 1.018 46.151 45.100 0.056 0.000 0.992 97 G HN 0.770 nan 8.290 nan 0.000 0.549 98 N N 1.637 120.398 118.700 0.102 0.000 2.230 98 N HA 0.207 5.290 4.740 0.572 0.000 0.202 98 N C 0.435 176.149 175.510 0.340 0.000 1.119 98 N CA -0.021 53.126 53.050 0.161 0.000 0.851 98 N CB 0.163 38.713 38.487 0.106 0.000 0.990 98 N HN 0.550 nan 8.380 nan 0.000 0.497 99 N N 0.696 119.554 118.700 0.263 0.000 2.317 99 N HA 0.446 5.529 4.740 0.572 0.000 0.245 99 N C -0.537 175.128 175.510 0.260 0.000 1.294 99 N CA -0.039 53.155 53.050 0.240 0.000 0.924 99 N CB 0.637 39.209 38.487 0.143 0.000 1.186 99 N HN 0.046 nan 8.380 nan 0.000 0.495 100 A N -0.398 122.537 122.820 0.191 0.000 2.556 100 A HA 0.718 5.382 4.320 0.572 0.000 0.294 100 A C -0.978 176.777 177.584 0.286 0.000 1.091 100 A CA -0.661 51.448 52.037 0.119 0.000 0.704 100 A CB 0.945 19.985 19.000 0.065 0.000 1.300 100 A HN 0.466 nan 8.150 nan 0.000 0.406 101 V N -1.590 118.443 119.914 0.199 0.000 3.074 101 V HA 0.703 5.166 4.120 0.572 0.000 0.314 101 V C -0.364 175.708 176.094 -0.037 0.000 1.117 101 V CA -0.881 61.546 62.300 0.212 0.000 1.014 101 V CB 1.512 33.407 31.823 0.120 0.000 1.057 101 V HN 0.926 nan 8.190 nan 0.000 0.438 102 E N 0.420 120.481 120.200 -0.232 0.000 2.349 102 E HA 0.367 5.060 4.350 0.572 0.000 0.265 102 E C -0.911 175.624 176.600 -0.110 0.000 1.064 102 E CA -0.475 55.718 56.400 -0.346 0.000 0.886 102 E CB 1.404 30.842 29.700 -0.438 0.000 1.036 102 E HN 0.844 nan 8.360 nan 0.000 0.413 103 c N 2.856 121.425 118.600 -0.052 0.000 2.435 103 c HA 0.226 5.139 4.570 0.572 0.000 0.375 103 c C 1.117 175.253 174.090 0.076 0.000 1.281 103 c CA -0.687 55.674 56.329 0.053 0.000 1.963 103 c CB -0.542 42.048 42.510 0.133 0.000 2.490 103 c HN 0.708 nan 8.230 nan 0.000 0.557 104 T N 0.000 114.580 114.554 0.043 0.000 3.816 104 T HA 0.000 4.693 4.350 0.572 0.000 0.228 104 T CA 0.000 62.104 62.100 0.007 0.000 1.349 104 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658