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 2z9t_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD GSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.325 176.300 0.042 0.000 1.140 0 M CA 0.000 55.328 55.300 0.047 0.000 0.988 0 M CB 0.000 32.629 32.600 0.049 0.000 1.302 1 I N 1.470 122.085 120.570 0.075 0.000 2.802 1 I HA 0.741 4.910 4.170 -0.002 0.000 0.298 1 I C -1.820 174.418 176.117 0.202 0.000 1.176 1 I CA -0.208 61.129 61.300 0.062 0.000 1.025 1 I CB 2.262 40.227 38.000 -0.057 0.000 1.243 1 I HN 0.994 nan 8.210 nan 0.000 0.424 2 Q N 6.548 126.442 119.800 0.157 0.000 2.331 2 Q HA 0.677 5.016 4.340 -0.002 0.000 0.272 2 Q C -1.695 174.406 176.000 0.169 0.000 1.062 2 Q CA -1.082 54.847 55.803 0.210 0.000 0.806 2 Q CB 2.597 31.424 28.738 0.148 0.000 1.312 2 Q HN 0.614 nan 8.270 nan 0.000 0.431 3 R N 1.106 121.736 120.500 0.218 0.000 2.538 3 R HA 0.379 4.718 4.340 -0.002 0.000 0.292 3 R C -0.776 175.601 176.300 0.129 0.000 1.008 3 R CA -0.596 55.589 56.100 0.143 0.000 0.896 3 R CB 2.360 32.725 30.300 0.109 0.000 1.187 3 R HN 0.863 nan 8.270 nan 0.000 0.440 4 T N 0.938 115.536 114.554 0.073 0.000 2.913 4 T HA 0.361 4.710 4.350 -0.002 0.000 0.297 4 T C -1.911 172.748 174.700 -0.069 0.000 1.029 4 T CA -1.493 60.606 62.100 -0.002 0.000 1.104 4 T CB 0.894 69.777 68.868 0.025 0.000 0.964 4 T HN 0.270 nan 8.240 nan 0.000 0.532 5 P HA 0.225 nan 4.420 nan 0.000 0.275 5 P C -0.608 176.639 177.300 -0.088 0.000 1.228 5 P CA -0.573 62.438 63.100 -0.148 0.000 0.786 5 P CB 0.644 32.126 31.700 -0.363 0.000 0.927 6 K N 2.975 123.343 120.400 -0.053 0.000 2.218 6 K HA 0.378 4.697 4.320 -0.002 0.000 0.276 6 K C -0.707 175.870 176.600 -0.037 0.000 1.022 6 K CA -0.513 55.760 56.287 -0.023 0.000 0.946 6 K CB 0.190 32.696 32.500 0.010 0.000 1.000 6 K HN 0.422 nan 8.250 nan 0.000 0.468 7 I N 3.866 124.441 120.570 0.008 0.000 2.447 7 I HA 0.199 4.368 4.170 -0.002 0.000 0.287 7 I C -0.826 175.363 176.117 0.121 0.000 1.023 7 I CA -0.658 60.666 61.300 0.039 0.000 1.083 7 I CB 2.047 40.057 38.000 0.016 0.000 1.245 7 I HN 0.560 nan 8.210 nan 0.000 0.434 8 Q N 5.312 125.240 119.800 0.212 0.000 2.337 8 Q HA 0.675 5.014 4.340 -0.002 0.000 0.270 8 Q C -1.351 174.880 176.000 0.386 0.000 1.043 8 Q CA -0.800 55.190 55.803 0.312 0.000 0.794 8 Q CB 3.491 32.457 28.738 0.380 0.000 1.281 8 Q HN 0.399 nan 8.270 nan 0.000 0.446 9 V N 3.445 123.576 119.914 0.362 0.000 2.495 9 V HA 0.683 4.801 4.120 -0.002 0.000 0.298 9 V C -1.013 175.363 176.094 0.471 0.000 1.031 9 V CA -0.728 61.743 62.300 0.285 0.000 0.871 9 V CB 0.530 32.504 31.823 0.252 0.000 0.988 9 V HN 0.781 nan 8.190 nan 0.000 0.432 10 Y N 1.478 121.906 120.300 0.213 0.000 2.713 10 Y HA 0.799 5.349 4.550 -0.000 0.000 0.335 10 Y C -0.522 175.439 175.900 0.101 0.000 1.222 10 Y CA -1.148 57.118 58.100 0.277 0.000 1.061 10 Y CB 1.221 39.788 38.460 0.178 0.000 1.314 10 Y HN 0.578 nan 8.280 nan 0.000 0.453 11 S N 1.758 117.683 115.700 0.375 0.000 2.536 11 S HA 0.920 5.388 4.470 -0.002 0.000 0.298 11 S C -1.147 173.584 174.600 0.219 0.000 1.083 11 S CA -0.940 57.355 58.200 0.158 0.000 0.995 11 S CB 2.324 65.701 63.200 0.296 0.000 1.058 11 S HN 0.771 nan 8.310 nan 0.000 0.488 12 R N 0.854 121.407 120.500 0.089 0.000 2.740 12 R HA 0.408 4.747 4.340 -0.002 0.000 0.273 12 R C -1.652 174.639 176.300 -0.015 0.000 0.998 12 R CA -0.581 55.570 56.100 0.085 0.000 0.900 12 R CB 1.450 31.792 30.300 0.069 0.000 1.223 12 R HN 0.862 nan 8.270 nan 0.000 0.466 13 H N 1.418 120.580 119.070 0.153 0.000 2.459 13 H HA 0.351 4.907 4.556 -0.001 0.000 0.332 13 H C -1.929 173.439 175.328 0.067 0.000 1.094 13 H CA -1.561 54.583 56.048 0.161 0.000 1.224 13 H CB 0.987 30.820 29.762 0.119 0.000 1.449 13 H HN 0.193 nan 8.280 nan 0.000 0.484 14 P HA 0.053 nan 4.420 nan 0.000 0.271 14 P C 0.282 177.620 177.300 0.064 0.000 1.216 14 P CA -0.264 62.845 63.100 0.016 0.000 0.771 14 P CB 1.210 32.880 31.700 -0.049 0.000 0.864 15 A N 3.246 126.080 122.820 0.023 0.000 2.015 15 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 15 A C 1.811 179.408 177.584 0.022 0.000 1.163 15 A CA 1.292 53.343 52.037 0.023 0.000 0.646 15 A CB -0.772 18.230 19.000 0.002 0.000 0.806 15 A HN 0.645 nan 8.150 nan 0.000 0.448 16 E N 0.077 120.288 120.200 0.018 0.000 2.435 16 E HA -0.016 4.332 4.350 -0.002 0.000 0.195 16 E C -0.425 176.199 176.600 0.041 0.000 1.029 16 E CA 0.363 56.776 56.400 0.021 0.000 0.865 16 E CB 0.016 29.723 29.700 0.011 0.000 0.833 16 E HN 0.659 nan 8.360 nan 0.000 0.510 17 N N 0.190 118.931 118.700 0.067 0.000 2.711 17 N HA 0.075 4.813 4.740 -0.002 0.000 0.263 17 N C 0.540 176.128 175.510 0.130 0.000 1.667 17 N CA -0.050 53.058 53.050 0.096 0.000 0.785 17 N CB 1.438 40.000 38.487 0.125 0.000 1.231 17 N HN 0.004 nan 8.380 nan 0.000 0.503 18 G N 1.363 110.216 108.800 0.089 0.000 2.475 18 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.220 18 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.220 18 G C 1.434 176.396 174.900 0.104 0.000 1.125 18 G CA 0.750 45.895 45.100 0.075 0.000 0.755 18 G HN 0.311 nan 8.290 nan 0.000 0.565 19 K N 0.628 121.086 120.400 0.097 0.000 2.362 19 K HA 0.019 4.337 4.320 -0.002 0.000 0.200 19 K C 1.182 177.872 176.600 0.151 0.000 1.046 19 K CA 0.635 56.980 56.287 0.096 0.000 0.952 19 K CB 0.047 32.581 32.500 0.057 0.000 0.753 19 K HN 0.443 nan 8.250 nan 0.000 0.466 20 S N 0.387 116.210 115.700 0.206 0.000 2.554 20 S HA 0.234 4.703 4.470 -0.002 0.000 0.278 20 S C -0.578 174.161 174.600 0.231 0.000 1.242 20 S CA -0.943 57.357 58.200 0.168 0.000 1.051 20 S CB 1.489 64.819 63.200 0.217 0.000 0.986 20 S HN 0.180 nan 8.310 nan 0.000 0.502 21 N N 1.286 119.972 118.700 -0.023 0.000 2.284 21 N HA 0.579 5.318 4.740 -0.002 0.000 0.300 21 N C -1.912 173.561 175.510 -0.061 0.000 1.047 21 N CA -0.728 52.237 53.050 -0.141 0.000 0.821 21 N CB 1.041 39.372 38.487 -0.260 0.000 1.337 21 N HN 0.593 nan 8.380 nan 0.000 0.482 22 F N 2.244 122.192 119.950 -0.002 0.000 2.520 22 F HA 0.414 4.940 4.527 -0.002 0.000 0.322 22 F C -0.328 175.246 175.800 -0.377 0.000 1.103 22 F CA -0.950 57.015 58.000 -0.059 0.000 0.926 22 F CB 1.570 40.543 39.000 -0.045 0.000 1.154 22 F HN 0.263 nan 8.300 nan 0.000 0.453 23 L N 3.964 124.724 121.223 -0.771 0.000 2.276 23 L HA 0.486 4.824 4.340 -0.002 0.000 0.286 23 L C -1.106 175.412 176.870 -0.587 0.000 1.061 23 L CA -0.257 53.859 54.840 -1.208 0.000 0.807 23 L CB 0.502 41.401 42.059 -1.935 0.000 1.177 23 L HN 0.529 nan 8.230 nan 0.000 0.429 24 N N 3.429 121.769 118.700 -0.600 0.000 2.284 24 N HA 0.521 5.260 4.740 -0.002 0.000 0.300 24 N C -1.571 173.685 175.510 -0.424 0.000 1.047 24 N CA -0.377 52.353 53.050 -0.533 0.000 0.821 24 N CB 1.794 39.633 38.487 -1.080 0.000 1.337 24 N HN 0.631 nan 8.380 nan 0.000 0.482 25 c N 3.463 122.005 118.600 -0.096 0.000 2.316 25 c HA 0.461 5.030 4.570 -0.002 0.000 0.324 25 c C -1.299 172.934 174.090 0.240 0.000 1.226 25 c CA -0.687 55.686 56.329 0.072 0.000 1.450 25 c CB -1.140 41.454 42.510 0.140 0.000 2.123 25 c HN 0.739 nan 8.230 nan 0.000 0.454 26 Y N 5.794 126.187 120.300 0.155 0.000 2.353 26 Y HA 0.637 5.186 4.550 -0.003 0.000 0.340 26 Y C -0.579 175.442 175.900 0.201 0.000 0.972 26 Y CA -0.617 57.623 58.100 0.232 0.000 1.157 26 Y CB 1.180 39.843 38.460 0.338 0.000 1.157 26 Y HN 0.500 nan 8.280 nan 0.000 0.495 27 V N 6.550 126.422 119.914 -0.070 0.000 2.350 27 V HA 0.499 4.617 4.120 -0.002 0.000 0.285 27 V C -0.588 175.414 176.094 -0.154 0.000 1.014 27 V CA -0.498 61.717 62.300 -0.142 0.000 0.831 27 V CB 0.962 32.694 31.823 -0.152 0.000 1.000 27 V HN 0.825 nan 8.190 nan 0.000 0.433 28 S N 2.427 117.996 115.700 -0.218 0.000 2.542 28 S HA 0.790 5.259 4.470 -0.002 0.000 0.293 28 S C 0.590 175.059 174.600 -0.219 0.000 1.089 28 S CA -0.042 57.989 58.200 -0.281 0.000 0.961 28 S CB 1.879 64.872 63.200 -0.345 0.000 1.062 28 S HN 2.123 nan 8.310 nan 0.000 0.483 29 G N 1.210 109.577 108.800 -0.722 0.000 2.176 29 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.252 29 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.252 29 G C -0.280 174.501 174.900 -0.199 0.000 1.024 29 G CA 0.429 45.248 45.100 -0.469 0.000 0.755 29 G HN 1.542 nan 8.290 nan 0.000 0.507 30 F N -0.336 119.441 119.950 -0.289 0.000 2.399 30 F HA 0.883 5.412 4.527 0.003 0.000 0.328 30 F C 0.113 175.960 175.800 0.078 0.000 1.084 30 F CA -1.799 56.096 58.000 -0.175 0.000 1.053 30 F CB 1.340 40.096 39.000 -0.406 0.000 1.209 30 F HN 0.220 nan 8.300 nan 0.000 0.502 31 H N 2.328 121.514 119.070 0.194 0.000 3.086 31 H HA 0.331 4.886 4.556 -0.001 0.000 0.353 31 H C -3.068 172.440 175.328 0.300 0.000 1.134 31 H CA -1.743 54.422 56.048 0.194 0.000 1.248 31 H CB 3.086 32.909 29.762 0.102 0.000 1.878 31 H HN 0.479 nan 8.280 nan 0.000 0.527 32 P HA 0.003 nan 4.420 nan 0.000 0.275 32 P C 0.656 177.869 177.300 -0.146 0.000 1.270 32 P CA -0.078 62.698 63.100 -0.540 0.000 0.791 32 P CB 0.814 32.275 31.700 -0.399 0.000 1.089 33 S N -2.303 113.141 115.700 -0.425 0.000 2.489 33 S HA -0.041 4.428 4.470 -0.002 0.000 0.228 33 S C 0.161 174.717 174.600 -0.073 0.000 0.995 33 S CA 0.098 58.009 58.200 -0.482 0.000 0.934 33 S CB -1.154 61.213 63.200 -1.388 0.000 0.771 33 S HN 0.350 nan 8.310 nan 0.000 0.522 34 D N 1.480 121.816 120.400 -0.107 0.000 2.487 34 D HA 0.530 5.169 4.640 -0.002 0.000 0.243 34 D C -0.423 175.879 176.300 0.004 0.000 1.154 34 D CA 0.616 54.567 54.000 -0.082 0.000 0.876 34 D CB 0.466 41.183 40.800 -0.138 0.000 1.161 34 D HN 0.407 nan 8.370 nan 0.000 0.478 35 I N 0.561 121.113 120.570 -0.030 0.000 2.947 35 I HA 0.216 4.385 4.170 -0.002 0.000 0.301 35 I C -1.727 174.317 176.117 -0.121 0.000 1.453 35 I CA -0.688 60.566 61.300 -0.076 0.000 0.984 35 I CB 2.013 39.865 38.000 -0.247 0.000 1.333 35 I HN 0.270 nan 8.210 nan 0.000 0.475 36 E N 5.013 125.126 120.200 -0.146 0.000 2.224 36 E HA 0.681 5.030 4.350 -0.002 0.000 0.265 36 E C -2.043 174.434 176.600 -0.204 0.000 0.878 36 E CA -0.590 55.718 56.400 -0.153 0.000 0.759 36 E CB 2.101 31.738 29.700 -0.106 0.000 1.164 36 E HN 0.367 nan 8.360 nan 0.000 0.414 37 V N 4.458 124.200 119.914 -0.287 0.000 2.577 37 V HA 0.445 4.564 4.120 -0.002 0.000 0.303 37 V C -0.808 175.048 176.094 -0.397 0.000 1.042 37 V CA -0.877 61.204 62.300 -0.365 0.000 0.872 37 V CB 1.979 33.498 31.823 -0.506 0.000 0.998 37 V HN 0.724 nan 8.190 nan 0.000 0.423 38 D N 3.566 123.882 120.400 -0.140 0.000 2.738 38 D HA 0.559 5.198 4.640 -0.002 0.000 0.237 38 D C -0.823 175.579 176.300 0.171 0.000 1.123 38 D CA -0.384 53.656 54.000 0.066 0.000 0.856 38 D CB 2.992 43.815 40.800 0.038 0.000 1.552 38 D HN 0.307 nan 8.370 nan 0.000 0.480 39 L N 1.625 123.012 121.223 0.274 0.000 2.334 39 L HA 0.487 4.825 4.340 -0.002 0.000 0.277 39 L C -0.125 176.807 176.870 0.103 0.000 1.075 39 L CA -0.587 54.337 54.840 0.140 0.000 0.804 39 L CB 0.786 42.871 42.059 0.043 0.000 1.174 39 L HN 0.123 nan 8.230 nan 0.000 0.438 40 L N 3.134 124.418 121.223 0.100 0.000 2.354 40 L HA 0.576 4.915 4.340 -0.002 0.000 0.269 40 L C -0.425 176.485 176.870 0.067 0.000 1.005 40 L CA -0.733 54.151 54.840 0.072 0.000 0.819 40 L CB 2.151 44.240 42.059 0.051 0.000 1.311 40 L HN 0.525 nan 8.230 nan 0.000 0.423 41 K N 2.277 122.665 120.400 -0.020 0.000 2.413 41 K HA 0.332 4.651 4.320 -0.002 0.000 0.257 41 K C -0.387 176.112 176.600 -0.169 0.000 0.946 41 K CA -0.464 55.690 56.287 -0.221 0.000 0.823 41 K CB 0.803 33.212 32.500 -0.150 0.000 1.109 41 K HN 0.699 nan 8.250 nan 0.000 0.427 42 N N 3.251 121.831 118.700 -0.202 0.000 2.714 42 N HA -0.262 4.477 4.740 -0.002 0.000 0.252 42 N C 0.477 175.956 175.510 -0.052 0.000 1.014 42 N CA 0.618 53.605 53.050 -0.105 0.000 0.735 42 N CB -0.854 37.575 38.487 -0.095 0.000 0.924 42 N HN 1.080 nan 8.380 nan 0.000 0.540 43 G N -1.045 107.735 108.800 -0.033 0.000 2.205 43 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.261 43 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.261 43 G C -0.168 174.729 174.900 -0.006 0.000 0.980 43 G CA 0.745 45.839 45.100 -0.010 0.000 0.632 43 G HN 0.576 nan 8.290 nan 0.000 0.533 44 E N 0.230 120.423 120.200 -0.012 0.000 2.191 44 E HA 0.465 4.814 4.350 -0.002 0.000 0.278 44 E C 0.445 177.051 176.600 0.010 0.000 0.972 44 E CA -0.945 55.453 56.400 -0.003 0.000 0.804 44 E CB 1.362 31.057 29.700 -0.009 0.000 1.110 44 E HN 0.342 nan 8.360 nan 0.000 0.394 45 R N 3.274 123.784 120.500 0.016 0.000 2.522 45 R HA 0.059 4.398 4.340 -0.002 0.000 0.284 45 R C -0.414 175.906 176.300 0.033 0.000 1.032 45 R CA -0.022 56.096 56.100 0.030 0.000 1.049 45 R CB 0.239 30.554 30.300 0.026 0.000 0.956 45 R HN 0.520 nan 8.270 nan 0.000 0.422 46 I N 5.103 125.701 120.570 0.047 0.000 2.363 46 I HA -0.022 4.146 4.170 -0.002 0.000 0.292 46 I C 1.375 177.509 176.117 0.029 0.000 1.075 46 I CA -0.057 61.264 61.300 0.036 0.000 1.333 46 I CB 1.383 39.404 38.000 0.035 0.000 1.415 46 I HN 0.734 nan 8.210 nan 0.000 0.502 47 E N 4.859 125.068 120.200 0.016 0.000 2.107 47 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 47 E C 0.824 177.421 176.600 -0.005 0.000 0.982 47 E CA 0.933 57.340 56.400 0.012 0.000 0.809 47 E CB 0.252 29.955 29.700 0.005 0.000 0.756 47 E HN 0.447 nan 8.360 nan 0.000 0.459 48 K N 1.229 121.612 120.400 -0.029 0.000 2.257 48 K HA 0.236 4.555 4.320 -0.002 0.000 0.270 48 K C -1.292 175.239 176.600 -0.115 0.000 1.098 48 K CA -0.116 56.133 56.287 -0.062 0.000 0.943 48 K CB 0.716 33.181 32.500 -0.059 0.000 1.316 48 K HN -0.239 nan 8.250 nan 0.000 0.447 49 V N 4.850 124.669 119.914 -0.159 0.000 2.350 49 V HA 0.139 4.257 4.120 -0.002 0.000 0.285 49 V C 0.711 176.610 176.094 -0.325 0.000 1.014 49 V CA -0.579 61.526 62.300 -0.325 0.000 0.831 49 V CB 1.256 32.700 31.823 -0.631 0.000 1.000 49 V HN 0.843 nan 8.190 nan 0.000 0.433 50 E N 2.361 122.350 120.200 -0.352 0.000 2.285 50 E HA 0.005 4.353 4.350 -0.002 0.000 0.194 50 E C -0.028 176.145 176.600 -0.712 0.000 0.997 50 E CA 0.665 56.779 56.400 -0.475 0.000 0.845 50 E CB 0.229 29.632 29.700 -0.495 0.000 0.782 50 E HN 0.675 nan 8.360 nan 0.000 0.491 51 H N -0.845 117.946 119.070 -0.464 0.000 2.589 51 H HA 0.312 4.866 4.556 -0.003 0.000 0.351 51 H C -1.011 174.084 175.328 -0.389 0.000 1.074 51 H CA -0.315 55.383 56.048 -0.584 0.000 1.203 51 H CB 2.033 30.951 29.762 -1.406 0.000 1.558 51 H HN -0.150 nan 8.280 nan 0.000 0.522 52 S N 3.213 118.932 115.700 0.032 0.000 2.461 52 S HA 0.159 4.628 4.470 -0.002 0.000 0.216 52 S C -1.501 173.242 174.600 0.240 0.000 1.201 52 S CA -0.781 57.564 58.200 0.242 0.000 1.171 52 S CB 0.034 63.416 63.200 0.304 0.000 1.169 52 S HN 0.456 nan 8.310 nan 0.000 0.456 53 D N 3.451 124.031 120.400 0.301 0.000 2.392 53 D HA 0.388 5.027 4.640 -0.002 0.000 0.228 53 D C -0.572 175.904 176.300 0.293 0.000 1.074 53 D CA -0.212 53.951 54.000 0.272 0.000 0.838 53 D CB 1.487 42.461 40.800 0.290 0.000 1.067 53 D HN 0.424 nan 8.370 nan 0.000 0.511 54 L N 2.228 123.610 121.223 0.265 0.000 2.317 54 L HA 0.600 4.938 4.340 -0.002 0.000 0.281 54 L C -0.215 176.811 176.870 0.259 0.000 1.024 54 L CA -0.125 54.904 54.840 0.315 0.000 0.810 54 L CB 1.451 43.714 42.059 0.340 0.000 1.240 54 L HN 0.437 nan 8.230 nan 0.000 0.427 55 S N 2.760 118.617 115.700 0.262 0.000 2.638 55 S HA 0.831 5.300 4.470 -0.002 0.000 0.274 55 S C -0.866 173.750 174.600 0.026 0.000 1.157 55 S CA -0.748 57.500 58.200 0.079 0.000 0.826 55 S CB 1.548 64.744 63.200 -0.007 0.000 1.139 55 S HN 0.591 nan 8.310 nan 0.000 0.474 56 F N -0.456 119.349 119.950 -0.241 0.000 2.613 56 F HA 0.900 5.426 4.527 -0.003 0.000 0.314 56 F C -0.212 175.482 175.800 -0.176 0.000 1.075 56 F CA -0.833 56.898 58.000 -0.448 0.000 0.945 56 F CB 1.254 39.593 39.000 -1.101 0.000 1.310 56 F HN 0.823 nan 8.300 nan 0.000 0.467 57 S N 0.475 116.263 115.700 0.146 0.000 2.745 57 S HA 0.348 4.817 4.470 -0.002 0.000 0.292 57 S C 0.823 175.505 174.600 0.136 0.000 1.133 57 S CA -0.562 57.690 58.200 0.086 0.000 0.998 57 S CB 1.718 65.013 63.200 0.160 0.000 1.087 57 S HN 0.979 nan 8.310 nan 0.000 0.551 58 K N 0.573 121.014 120.400 0.068 0.000 2.113 58 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 58 K C 1.049 177.688 176.600 0.066 0.000 1.047 58 K CA 2.058 58.387 56.287 0.070 0.000 0.928 58 K CB -0.470 32.047 32.500 0.029 0.000 0.716 58 K HN 0.814 nan 8.250 nan 0.000 0.446 59 D N -1.673 118.757 120.400 0.050 0.000 2.340 59 D HA 0.035 4.674 4.640 -0.002 0.000 0.220 59 D C 0.987 177.278 176.300 -0.015 0.000 1.039 59 D CA 0.810 54.817 54.000 0.012 0.000 0.866 59 D CB 0.346 41.148 40.800 0.003 0.000 0.913 59 D HN 0.395 nan 8.370 nan 0.000 0.523 60 G N -0.621 108.194 108.800 0.024 0.000 2.176 60 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.232 60 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.232 60 G C 0.287 175.238 174.900 0.084 0.000 0.986 60 G CA 0.121 45.224 45.100 0.005 0.000 0.643 60 G HN 0.405 nan 8.290 nan 0.000 0.522 61 S N -0.045 115.678 115.700 0.038 0.000 2.576 61 S HA 0.702 5.171 4.470 -0.002 0.000 0.276 61 S C -0.123 174.338 174.600 -0.231 0.000 1.339 61 S CA -0.007 58.184 58.200 -0.015 0.000 1.039 61 S CB 0.544 63.699 63.200 -0.076 0.000 0.902 61 S HN 0.285 nan 8.310 nan 0.000 0.516 62 F N 1.372 120.935 119.950 -0.644 0.000 2.470 62 F HA 0.561 5.087 4.527 -0.001 0.000 0.329 62 F C -0.507 174.600 175.800 -1.155 0.000 1.072 62 F CA -0.632 56.894 58.000 -0.790 0.000 0.989 62 F CB 1.148 39.504 39.000 -1.074 0.000 1.193 62 F HN 0.444 nan 8.300 nan 0.000 0.481 63 Y N 2.414 122.684 120.300 -0.050 0.000 2.386 63 Y HA 0.589 5.138 4.550 -0.002 0.000 0.334 63 Y C -1.163 174.926 175.900 0.315 0.000 1.002 63 Y CA -0.984 57.196 58.100 0.133 0.000 1.068 63 Y CB 1.993 40.543 38.460 0.151 0.000 1.203 63 Y HN 0.393 nan 8.280 nan 0.000 0.443 64 L N 4.824 126.345 121.223 0.496 0.000 2.381 64 L HA 0.687 5.026 4.340 -0.002 0.000 0.274 64 L C -2.026 175.146 176.870 0.503 0.000 0.988 64 L CA -0.798 54.319 54.840 0.461 0.000 0.824 64 L CB 1.504 43.794 42.059 0.384 0.000 1.263 64 L HN 0.630 nan 8.230 nan 0.000 0.410 65 L N 5.751 127.284 121.223 0.516 0.000 2.280 65 L HA 0.493 4.831 4.340 -0.002 0.000 0.287 65 L C -1.738 175.468 176.870 0.559 0.000 1.023 65 L CA -0.178 54.976 54.840 0.522 0.000 0.819 65 L CB 1.098 43.379 42.059 0.370 0.000 1.212 65 L HN 0.644 nan 8.230 nan 0.000 0.420 66 Y N 6.580 127.074 120.300 0.325 0.000 2.326 66 Y HA 0.618 5.163 4.550 -0.007 0.000 0.331 66 Y C -1.403 174.633 175.900 0.228 0.000 0.962 66 Y CA -0.799 57.427 58.100 0.210 0.000 1.167 66 Y CB 0.914 39.437 38.460 0.104 0.000 1.148 66 Y HN 0.606 nan 8.280 nan 0.000 0.463 67 Y N 1.784 121.971 120.300 -0.189 0.000 2.609 67 Y HA 0.807 5.355 4.550 -0.003 0.000 0.336 67 Y C -1.228 174.631 175.900 -0.068 0.000 1.129 67 Y CA -1.067 56.928 58.100 -0.174 0.000 1.040 67 Y CB 1.990 40.389 38.460 -0.101 0.000 1.310 67 Y HN 0.508 nan 8.280 nan 0.000 0.460 68 T N 0.858 115.438 114.554 0.044 0.000 2.830 68 T HA 0.191 4.540 4.350 -0.002 0.000 0.322 68 T C -1.779 172.825 174.700 -0.161 0.000 1.501 68 T CA -0.752 61.350 62.100 0.003 0.000 1.036 68 T CB 1.812 70.557 68.868 -0.205 0.000 1.379 68 T HN 0.893 nan 8.240 nan 0.000 0.493 69 E N 1.938 121.876 120.200 -0.437 0.000 2.384 69 E HA 0.467 4.815 4.350 -0.002 0.000 0.266 69 E C -0.848 175.604 176.600 -0.247 0.000 1.012 69 E CA -0.222 55.700 56.400 -0.798 0.000 0.901 69 E CB 0.323 29.562 29.700 -0.768 0.000 0.967 69 E HN 0.398 nan 8.360 nan 0.000 0.435 70 F N 0.411 120.069 119.950 -0.486 0.000 2.685 70 F HA 0.516 5.040 4.527 -0.005 0.000 0.315 70 F C -1.384 174.246 175.800 -0.284 0.000 1.126 70 F CA -1.470 56.319 58.000 -0.352 0.000 0.950 70 F CB 1.296 40.029 39.000 -0.445 0.000 1.360 70 F HN 0.116 nan 8.300 nan 0.000 0.469 71 T N 3.678 117.969 114.554 -0.439 0.000 3.150 71 T HA 0.423 4.772 4.350 -0.002 0.000 0.383 71 T C -2.718 171.719 174.700 -0.438 0.000 1.313 71 T CA -0.855 60.965 62.100 -0.467 0.000 1.235 71 T CB 0.666 69.417 68.868 -0.196 0.000 1.088 71 T HN 0.507 nan 8.240 nan 0.000 0.556 72 P HA 0.380 nan 4.420 nan 0.000 0.272 72 P C -0.233 177.073 177.300 0.011 0.000 1.230 72 P CA -0.207 62.760 63.100 -0.222 0.000 0.788 72 P CB 0.810 32.378 31.700 -0.220 0.000 0.949 73 T N -3.634 111.016 114.554 0.161 0.000 2.901 73 T HA 0.228 4.577 4.350 -0.002 0.000 0.293 73 T C 1.017 175.807 174.700 0.150 0.000 1.084 73 T CA -0.696 61.471 62.100 0.113 0.000 1.008 73 T CB 1.856 70.770 68.868 0.076 0.000 1.170 73 T HN 0.516 nan 8.240 nan 0.000 0.509 74 E N 0.852 121.110 120.200 0.096 0.000 2.118 74 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 74 E C 1.536 178.184 176.600 0.080 0.000 0.992 74 E CA 1.353 57.803 56.400 0.082 0.000 0.804 74 E CB -0.128 29.600 29.700 0.047 0.000 0.741 74 E HN 0.685 nan 8.360 nan 0.000 0.458 75 K N 0.353 120.793 120.400 0.066 0.000 2.211 75 K HA -0.040 4.279 4.320 -0.002 0.000 0.203 75 K C 0.087 176.712 176.600 0.041 0.000 1.050 75 K CA 0.715 57.029 56.287 0.044 0.000 0.945 75 K CB 0.042 32.560 32.500 0.030 0.000 0.732 75 K HN 0.196 nan 8.250 nan 0.000 0.451 76 D N 1.817 122.259 120.400 0.070 0.000 2.210 76 D HA 0.135 4.774 4.640 -0.002 0.000 0.249 76 D C -0.385 175.928 176.300 0.022 0.000 1.078 76 D CA 0.059 54.053 54.000 -0.011 0.000 0.875 76 D CB 1.306 42.089 40.800 -0.029 0.000 1.175 76 D HN 0.041 nan 8.370 nan 0.000 0.440 77 E N 1.394 121.528 120.200 -0.110 0.000 2.179 77 E HA 0.365 4.714 4.350 -0.002 0.000 0.275 77 E C -0.851 175.656 176.600 -0.155 0.000 0.945 77 E CA -0.647 55.765 56.400 0.020 0.000 0.792 77 E CB 1.522 31.240 29.700 0.030 0.000 1.125 77 E HN 0.341 nan 8.360 nan 0.000 0.397 78 Y N 0.332 120.821 120.300 0.315 0.000 2.562 78 Y HA 0.714 5.268 4.550 0.008 0.000 0.343 78 Y C 0.098 176.132 175.900 0.224 0.000 1.025 78 Y CA -0.751 57.489 58.100 0.233 0.000 1.082 78 Y CB 2.246 40.814 38.460 0.180 0.000 1.264 78 Y HN 0.608 nan 8.280 nan 0.000 0.478 79 A N 0.191 123.179 122.820 0.280 0.000 2.599 79 A HA 0.661 4.980 4.320 -0.002 0.000 0.290 79 A C -1.953 175.710 177.584 0.133 0.000 1.101 79 A CA -0.741 51.414 52.037 0.198 0.000 0.674 79 A CB 1.101 20.184 19.000 0.138 0.000 1.277 79 A HN 0.826 nan 8.150 nan 0.000 0.419 80 c N 0.704 119.370 118.600 0.110 0.000 2.345 80 c HA 0.825 5.393 4.570 -0.002 0.000 0.323 80 c C 0.005 174.125 174.090 0.049 0.000 1.276 80 c CA -0.439 55.938 56.329 0.081 0.000 1.543 80 c CB 0.267 42.826 42.510 0.081 0.000 2.211 80 c HN 0.858 nan 8.230 nan 0.000 0.493 81 R N 4.815 125.330 120.500 0.025 0.000 2.343 81 R HA 0.757 5.096 4.340 -0.002 0.000 0.320 81 R C -1.682 174.591 176.300 -0.046 0.000 0.956 81 R CA -0.309 55.789 56.100 -0.003 0.000 0.836 81 R CB 1.275 31.576 30.300 0.002 0.000 1.151 81 R HN 0.642 nan 8.270 nan 0.000 0.450 82 V N 4.330 124.209 119.914 -0.059 0.000 2.540 82 V HA 0.379 4.497 4.120 -0.002 0.000 0.302 82 V C -0.664 175.383 176.094 -0.079 0.000 1.035 82 V CA -0.949 61.288 62.300 -0.105 0.000 0.873 82 V CB 1.823 33.561 31.823 -0.142 0.000 0.992 82 V HN 0.731 nan 8.190 nan 0.000 0.428 83 N N 2.358 121.008 118.700 -0.083 0.000 2.284 83 N HA 0.626 5.365 4.740 -0.002 0.000 0.300 83 N C -1.264 174.236 175.510 -0.017 0.000 1.047 83 N CA -0.407 52.614 53.050 -0.047 0.000 0.821 83 N CB 1.715 40.172 38.487 -0.051 0.000 1.337 83 N HN 0.903 nan 8.380 nan 0.000 0.482 84 H N 0.352 119.349 119.070 -0.122 0.000 3.042 84 H HA 0.250 4.804 4.556 -0.004 0.000 0.346 84 H C 0.741 176.024 175.328 -0.076 0.000 1.294 84 H CA -0.580 55.393 56.048 -0.124 0.000 1.141 84 H CB 0.887 30.553 29.762 -0.160 0.000 1.872 84 H HN 0.133 nan 8.280 nan 0.000 0.541 85 V N 0.359 119.945 119.914 -0.547 0.000 2.568 85 V HA -0.170 3.949 4.120 -0.002 0.000 0.253 85 V C 1.632 177.654 176.094 -0.120 0.000 1.072 85 V CA 2.285 64.407 62.300 -0.296 0.000 1.084 85 V CB -1.475 30.158 31.823 -0.316 0.000 0.676 85 V HN 0.887 nan 8.190 nan 0.000 0.469 86 T N -1.609 112.949 114.554 0.007 0.000 3.118 86 T HA 0.257 4.606 4.350 -0.002 0.000 0.260 86 T C 0.515 175.258 174.700 0.071 0.000 1.139 86 T CA 0.315 62.481 62.100 0.109 0.000 1.085 86 T CB -0.594 68.419 68.868 0.242 0.000 0.934 86 T HN 0.480 nan 8.240 nan 0.000 0.518 87 L N 2.102 123.355 121.223 0.051 0.000 2.313 87 L HA 0.434 4.773 4.340 -0.002 0.000 0.283 87 L C 1.325 178.197 176.870 0.003 0.000 1.013 87 L CA -0.744 54.112 54.840 0.026 0.000 0.816 87 L CB 1.936 44.010 42.059 0.025 0.000 1.236 87 L HN 0.128 nan 8.230 nan 0.000 0.419 88 S N 1.201 116.902 115.700 0.002 0.000 2.496 88 S HA -0.005 4.463 4.470 -0.002 0.000 0.224 88 S C 0.381 174.977 174.600 -0.007 0.000 0.996 88 S CA -0.056 58.141 58.200 -0.005 0.000 0.927 88 S CB -0.088 63.111 63.200 -0.002 0.000 0.774 88 S HN 0.739 nan 8.310 nan 0.000 0.524 89 Q N -0.152 119.645 119.800 -0.005 0.000 2.456 89 Q HA 0.641 4.980 4.340 -0.002 0.000 0.284 89 Q C -3.460 172.535 176.000 -0.008 0.000 1.061 89 Q CA -2.651 53.148 55.803 -0.007 0.000 0.799 89 Q CB 0.938 29.674 28.738 -0.004 0.000 1.445 89 Q HN -0.065 nan 8.270 nan 0.000 0.411 90 P HA 0.001 nan 4.420 nan 0.000 0.266 90 P C -1.239 176.056 177.300 -0.009 0.000 1.195 90 P CA 0.062 63.153 63.100 -0.015 0.000 0.768 90 P CB 0.452 32.143 31.700 -0.016 0.000 0.838 91 K N 3.508 123.900 120.400 -0.013 0.000 2.234 91 K HA 0.406 4.725 4.320 -0.002 0.000 0.277 91 K C -0.656 175.945 176.600 0.001 0.000 1.038 91 K CA -0.433 55.851 56.287 -0.005 0.000 0.888 91 K CB 0.186 32.678 32.500 -0.013 0.000 1.091 91 K HN 0.407 nan 8.250 nan 0.000 0.467 92 I N 5.121 125.700 120.570 0.015 0.000 2.330 92 I HA 0.190 4.359 4.170 -0.002 0.000 0.289 92 I C -0.753 175.391 176.117 0.046 0.000 1.001 92 I CA -1.077 60.241 61.300 0.030 0.000 1.193 92 I CB 1.780 39.799 38.000 0.031 0.000 1.345 92 I HN 0.258 nan 8.210 nan 0.000 0.461 93 V N 7.153 127.104 119.914 0.062 0.000 2.347 93 V HA 0.276 4.394 4.120 -0.002 0.000 0.280 93 V C 0.236 176.406 176.094 0.126 0.000 1.021 93 V CA -0.892 61.460 62.300 0.086 0.000 0.847 93 V CB 1.120 32.997 31.823 0.090 0.000 0.990 93 V HN 0.631 nan 8.190 nan 0.000 0.444 94 K N 3.488 123.965 120.400 0.128 0.000 2.270 94 K HA 0.176 4.495 4.320 -0.002 0.000 0.276 94 K C -0.471 176.276 176.600 0.245 0.000 1.023 94 K CA -0.468 55.923 56.287 0.173 0.000 0.955 94 K CB 1.148 33.721 32.500 0.122 0.000 0.975 94 K HN 0.683 nan 8.250 nan 0.000 0.471 95 W N 4.668 126.039 121.300 0.118 0.000 2.356 95 W HA -0.003 4.652 4.660 -0.008 0.000 0.311 95 W C -0.173 176.425 176.519 0.132 0.000 1.328 95 W CA -0.313 57.109 57.345 0.129 0.000 1.251 95 W CB 0.238 29.792 29.460 0.158 0.000 1.280 95 W HN 0.465 nan 8.180 nan 0.000 0.524 96 D N 6.226 126.456 120.400 -0.283 0.000 2.339 96 D HA -0.008 4.630 4.640 -0.002 0.000 0.256 96 D C 1.714 177.386 176.300 -1.047 0.000 1.214 96 D CA -0.113 53.625 54.000 -0.437 0.000 0.877 96 D CB 0.846 41.538 40.800 -0.181 0.000 1.111 96 D HN 0.688 nan 8.370 nan 0.000 0.478 97 R N 2.758 122.629 120.500 -1.048 0.000 2.241 97 R HA -0.106 4.233 4.340 -0.002 0.000 0.224 97 R C -0.055 175.882 176.300 -0.606 0.000 1.101 97 R CA 0.829 56.119 56.100 -1.349 0.000 0.995 97 R CB 0.047 29.958 30.300 -0.648 0.000 0.870 97 R HN 0.252 nan 8.270 nan 0.000 0.463 98 D N 0.210 120.401 120.400 -0.349 0.000 2.340 98 D HA 0.095 4.733 4.640 -0.002 0.000 0.220 98 D C 0.725 177.012 176.300 -0.021 0.000 1.039 98 D CA 0.470 54.399 54.000 -0.119 0.000 0.866 98 D CB 0.227 40.979 40.800 -0.080 0.000 0.913 98 D HN 0.283 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.578 119.600 -0.036 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.406 55.300 0.176 0.000 0.988 99 M CB 0.000 32.713 32.600 0.188 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411