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 6gsp_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 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 c N 1.329 119.910 118.600 -0.032 0.000 2.452 2 c HA 0.436 5.007 4.570 0.002 0.000 0.379 2 c C 1.274 175.325 174.090 -0.065 0.000 1.275 2 c CA -0.258 56.056 56.329 -0.025 0.000 2.056 2 c CB 0.156 42.656 42.510 -0.017 0.000 2.506 2 c HN 0.865 nan 8.230 nan 0.000 0.560 3 D N -0.006 120.349 120.400 -0.074 0.000 2.194 3 D HA 0.017 4.659 4.640 0.002 0.000 0.204 3 D C -0.376 175.584 176.300 -0.568 0.000 0.964 3 D CA 1.586 55.414 54.000 -0.286 0.000 0.846 3 D CB 0.213 40.877 40.800 -0.227 0.000 0.962 3 D HN 0.675 nan 8.370 nan 0.000 0.490 4 Y N -0.521 119.817 120.300 0.064 0.000 2.386 4 Y HA 0.299 4.850 4.550 0.002 0.000 0.334 4 Y C -0.351 175.607 175.900 0.097 0.000 1.002 4 Y CA -0.765 57.383 58.100 0.080 0.000 1.068 4 Y CB 2.233 40.755 38.460 0.103 0.000 1.203 4 Y HN -0.425 nan 8.280 nan 0.000 0.443 5 T N 2.869 117.532 114.554 0.183 0.000 2.809 5 T HA 0.325 4.677 4.350 0.002 0.000 0.296 5 T C -0.863 173.907 174.700 0.117 0.000 1.015 5 T CA -0.433 61.727 62.100 0.101 0.000 0.954 5 T CB -0.071 68.819 68.868 0.037 0.000 0.950 5 T HN 0.664 nan 8.240 nan 0.000 0.450 6 c N 4.258 122.934 118.600 0.128 0.000 2.170 6 c HA 0.748 5.319 4.570 0.002 0.000 0.339 6 c C 1.681 175.815 174.090 0.074 0.000 1.056 6 c CA -0.278 56.129 56.329 0.129 0.000 1.535 6 c CB -1.316 41.323 42.510 0.215 0.000 1.785 6 c HN 1.277 nan 8.230 nan 0.000 0.440 7 G N 3.624 112.458 108.800 0.056 0.000 2.557 7 G HA2 -0.297 3.664 3.960 0.002 0.000 0.292 7 G HA3 -0.297 3.664 3.960 0.002 0.000 0.292 7 G C 1.172 176.077 174.900 0.009 0.000 1.162 7 G CA 0.576 45.698 45.100 0.036 0.000 0.964 7 G HN 0.560 nan 8.290 nan 0.000 0.541 8 S N 1.822 117.519 115.700 -0.006 0.000 2.528 8 S HA 0.153 4.625 4.470 0.002 0.000 0.219 8 S C 0.764 175.317 174.600 -0.078 0.000 0.985 8 S CA 0.276 58.458 58.200 -0.031 0.000 0.914 8 S CB -0.066 63.121 63.200 -0.023 0.000 0.776 8 S HN 0.569 nan 8.310 nan 0.000 0.526 9 N N 1.507 120.144 118.700 -0.105 0.000 2.488 9 N HA 0.189 4.930 4.740 0.002 0.000 0.274 9 N C -0.833 174.442 175.510 -0.391 0.000 1.111 9 N CA -0.023 52.859 53.050 -0.279 0.000 0.974 9 N CB 1.044 39.361 38.487 -0.283 0.000 1.089 9 N HN 0.149 nan 8.380 nan 0.000 0.465 10 c N 4.559 122.872 118.600 -0.480 0.000 2.298 10 c HA 0.581 5.152 4.570 0.002 0.000 0.323 10 c C -1.163 172.660 174.090 -0.445 0.000 1.284 10 c CA -0.571 55.562 56.329 -0.327 0.000 1.577 10 c CB -1.485 40.927 42.510 -0.164 0.000 2.249 10 c HN 0.593 nan 8.230 nan 0.000 0.497 11 Y N 3.618 123.961 120.300 0.072 0.000 2.446 11 Y HA 0.568 5.120 4.550 0.003 0.000 0.345 11 Y C 0.738 176.710 175.900 0.121 0.000 0.984 11 Y CA -0.437 57.719 58.100 0.092 0.000 1.058 11 Y CB 1.876 40.399 38.460 0.106 0.000 1.220 11 Y HN 0.757 nan 8.280 nan 0.000 0.455 12 S N -0.435 115.422 115.700 0.262 0.000 2.738 12 S HA 0.339 4.811 4.470 0.002 0.000 0.284 12 S C 0.800 175.530 174.600 0.216 0.000 1.146 12 S CA -0.384 57.919 58.200 0.173 0.000 0.997 12 S CB 1.366 64.627 63.200 0.102 0.000 1.081 12 S HN 0.578 nan 8.310 nan 0.000 0.553 13 S N 1.152 116.945 115.700 0.155 0.000 2.383 13 S HA -0.095 4.377 4.470 0.002 0.000 0.227 13 S C 2.195 176.854 174.600 0.099 0.000 1.026 13 S CA 1.340 59.639 58.200 0.164 0.000 0.981 13 S CB -0.724 62.536 63.200 0.101 0.000 0.818 13 S HN 0.891 nan 8.310 nan 0.000 0.472 14 S N 1.843 117.588 115.700 0.074 0.000 2.423 14 S HA -0.101 4.370 4.470 0.002 0.000 0.231 14 S C 1.277 175.908 174.600 0.052 0.000 1.014 14 S CA 0.944 59.173 58.200 0.048 0.000 0.965 14 S CB -0.390 62.834 63.200 0.039 0.000 0.785 14 S HN 0.324 nan 8.310 nan 0.000 0.495 15 D N 1.709 122.160 120.400 0.085 0.000 2.117 15 D HA -0.018 4.624 4.640 0.002 0.000 0.198 15 D C 2.153 178.457 176.300 0.008 0.000 0.982 15 D CA 1.053 55.105 54.000 0.086 0.000 0.828 15 D CB -0.421 40.499 40.800 0.200 0.000 0.967 15 D HN 0.339 nan 8.370 nan 0.000 0.464 16 V N 0.825 120.731 119.914 -0.014 0.000 2.358 16 V HA -0.181 3.940 4.120 0.002 0.000 0.246 16 V C 2.518 178.569 176.094 -0.072 0.000 1.047 16 V CA 1.488 63.721 62.300 -0.111 0.000 1.035 16 V CB -0.522 31.195 31.823 -0.178 0.000 0.658 16 V HN 0.113 nan 8.190 nan 0.000 0.452 17 S N -0.211 115.468 115.700 -0.035 0.000 2.368 17 S HA -0.210 4.262 4.470 0.002 0.000 0.225 17 S C 2.098 176.668 174.600 -0.051 0.000 1.030 17 S CA 2.014 60.184 58.200 -0.049 0.000 0.999 17 S CB -0.414 62.769 63.200 -0.029 0.000 0.844 17 S HN 0.674 nan 8.310 nan 0.000 0.459 18 T N 2.122 116.665 114.554 -0.018 0.000 2.777 18 T HA 0.007 4.359 4.350 0.002 0.000 0.266 18 T C 2.129 176.840 174.700 0.019 0.000 1.040 18 T CA 1.175 63.274 62.100 -0.002 0.000 1.141 18 T CB -0.416 68.466 68.868 0.023 0.000 0.868 18 T HN 0.456 nan 8.240 nan 0.000 0.444 19 A N 1.134 123.981 122.820 0.045 0.000 1.873 19 A HA -0.136 4.185 4.320 0.002 0.000 0.215 19 A C 2.267 179.917 177.584 0.110 0.000 1.186 19 A CA 1.806 53.947 52.037 0.173 0.000 0.616 19 A CB -0.752 18.321 19.000 0.121 0.000 0.823 19 A HN 0.552 nan 8.150 nan 0.000 0.442 20 Q N -0.433 119.345 119.800 -0.037 0.000 2.061 20 Q HA -0.159 4.182 4.340 0.002 0.000 0.204 20 Q C 2.170 177.921 176.000 -0.415 0.000 0.984 20 Q CA 1.805 57.472 55.803 -0.228 0.000 0.846 20 Q CB -0.377 28.242 28.738 -0.200 0.000 0.902 20 Q HN 0.586 nan 8.270 nan 0.000 0.421 21 A N 0.643 123.307 122.820 -0.259 0.000 1.940 21 A HA -0.146 4.175 4.320 0.002 0.000 0.219 21 A C 2.245 179.673 177.584 -0.260 0.000 1.176 21 A CA 1.747 53.648 52.037 -0.226 0.000 0.631 21 A CB -0.933 17.987 19.000 -0.134 0.000 0.814 21 A HN 0.583 nan 8.150 nan 0.000 0.446 22 A N -0.557 122.099 122.820 -0.272 0.000 1.873 22 A HA 0.165 4.487 4.320 0.002 0.000 0.215 22 A C 2.428 179.561 177.584 -0.753 0.000 1.186 22 A CA 1.851 53.690 52.037 -0.329 0.000 0.616 22 A CB -1.373 17.580 19.000 -0.079 0.000 0.823 22 A HN 0.718 nan 8.150 nan 0.000 0.442 23 G N -2.049 105.982 108.800 -1.281 0.000 2.408 23 G HA2 -0.235 3.727 3.960 0.002 0.000 0.217 23 G HA3 -0.235 3.727 3.960 0.002 0.000 0.217 23 G C 1.558 176.039 174.900 -0.698 0.000 1.150 23 G CA 1.223 45.400 45.100 -1.538 0.000 0.776 23 G HN 0.548 nan 8.290 nan 0.000 0.542 24 Y N 1.658 121.396 120.300 -0.937 0.000 2.200 24 Y HA -0.069 4.482 4.550 0.001 0.000 0.290 24 Y C 2.735 178.451 175.900 -0.306 0.000 1.137 24 Y CA 1.985 59.677 58.100 -0.679 0.000 1.163 24 Y CB -0.096 37.912 38.460 -0.754 0.000 0.988 24 Y HN 0.195 nan 8.280 nan 0.000 0.518 25 K N 0.569 120.785 120.400 -0.306 0.000 2.032 25 K HA -0.177 4.144 4.320 0.002 0.000 0.209 25 K C 1.885 178.311 176.600 -0.289 0.000 1.048 25 K CA 2.083 58.215 56.287 -0.259 0.000 0.927 25 K CB -0.801 31.590 32.500 -0.181 0.000 0.712 25 K HN 0.469 nan 8.250 nan 0.000 0.441 26 L N -0.172 120.871 121.223 -0.301 0.000 2.046 26 L HA -0.177 4.164 4.340 0.002 0.000 0.208 26 L C 2.575 179.325 176.870 -0.201 0.000 1.077 26 L CA 1.755 56.463 54.840 -0.219 0.000 0.747 26 L CB -0.610 41.316 42.059 -0.222 0.000 0.896 26 L HN 0.443 nan 8.230 nan 0.000 0.432 27 H N 0.101 118.974 119.070 -0.328 0.000 2.352 27 H HA -0.176 4.381 4.556 0.002 0.000 0.299 27 H C 2.108 177.198 175.328 -0.396 0.000 1.097 27 H CA 1.932 57.766 56.048 -0.356 0.000 1.311 27 H CB 0.121 29.632 29.762 -0.419 0.000 1.377 27 H HN 0.313 nan 8.280 nan 0.000 0.504 28 E N -0.223 119.588 120.200 -0.647 0.000 2.051 28 E HA -0.147 4.204 4.350 0.002 0.000 0.192 28 E C 1.438 177.818 176.600 -0.366 0.000 0.991 28 E CA 1.229 57.289 56.400 -0.566 0.000 0.799 28 E CB 0.019 29.448 29.700 -0.453 0.000 0.748 28 E HN 0.646 nan 8.360 nan 0.000 0.449 29 D N -0.575 119.662 120.400 -0.272 0.000 2.371 29 D HA -0.016 4.625 4.640 0.002 0.000 0.221 29 D C 0.930 177.131 176.300 -0.164 0.000 0.986 29 D CA 0.960 54.853 54.000 -0.179 0.000 0.899 29 D CB 0.111 40.833 40.800 -0.130 0.000 0.902 29 D HN 0.318 nan 8.370 nan 0.000 0.530 30 G N 1.298 109.969 108.800 -0.215 0.000 2.256 30 G HA2 -0.283 3.678 3.960 0.002 0.000 0.272 30 G HA3 -0.283 3.678 3.960 0.002 0.000 0.272 30 G C -0.157 174.697 174.900 -0.076 0.000 1.076 30 G CA 0.065 45.070 45.100 -0.159 0.000 0.882 30 G HN 0.356 nan 8.290 nan 0.000 0.497 31 E N -0.618 119.546 120.200 -0.061 0.000 2.320 31 E HA 0.777 5.128 4.350 0.002 0.000 0.264 31 E C 0.198 176.831 176.600 0.056 0.000 0.923 31 E CA -0.339 56.059 56.400 -0.002 0.000 0.796 31 E CB 1.911 31.605 29.700 -0.011 0.000 1.262 31 E HN 0.440 nan 8.360 nan 0.000 0.428 32 T N -2.267 112.350 114.554 0.105 0.000 2.896 32 T HA 0.694 5.045 4.350 0.002 0.000 0.297 32 T C -0.611 174.228 174.700 0.231 0.000 1.108 32 T CA -0.899 61.319 62.100 0.197 0.000 1.004 32 T CB 1.295 70.274 68.868 0.186 0.000 1.159 32 T HN 0.357 nan 8.240 nan 0.000 0.499 33 V N -2.006 118.128 119.914 0.367 0.000 2.876 33 V HA 1.000 5.121 4.120 0.002 0.000 0.312 33 V C 0.299 176.650 176.094 0.430 0.000 1.085 33 V CA 0.105 62.612 62.300 0.344 0.000 0.945 33 V CB 0.698 32.741 31.823 0.366 0.000 1.017 33 V HN 2.226 nan 8.190 nan 0.000 0.428 34 G N 2.828 111.803 108.800 0.290 0.000 2.663 34 G HA2 -0.036 3.925 3.960 0.002 0.000 0.686 34 G HA3 -0.036 3.925 3.960 0.002 0.000 0.686 34 G C 0.243 175.279 174.900 0.226 0.000 1.288 34 G CA -0.091 45.210 45.100 0.334 0.000 0.836 34 G HN 1.591 nan 8.290 nan 0.000 0.584 35 S N -0.297 115.520 115.700 0.196 0.000 2.461 35 S HA -0.027 4.444 4.470 0.002 0.000 0.228 35 S C 1.649 176.298 174.600 0.082 0.000 1.005 35 S CA 1.424 59.696 58.200 0.120 0.000 0.942 35 S CB -0.074 63.186 63.200 0.100 0.000 0.776 35 S HN 0.618 nan 8.310 nan 0.000 0.514 36 N N 1.021 119.763 118.700 0.071 0.000 2.270 36 N HA 0.200 4.941 4.740 0.002 0.000 0.198 36 N C -0.753 174.645 175.510 -0.186 0.000 1.117 36 N CA -0.075 52.926 53.050 -0.081 0.000 0.845 36 N CB 0.301 38.727 38.487 -0.100 0.000 0.980 36 N HN -0.028 nan 8.380 nan 0.000 0.486 37 S N 0.766 116.448 115.700 -0.031 0.000 3.530 37 S HA -0.214 4.257 4.470 0.002 0.000 0.472 37 S C -1.058 173.603 174.600 0.102 0.000 0.818 37 S CA 0.332 58.583 58.200 0.084 0.000 1.367 37 S CB -1.356 61.902 63.200 0.097 0.000 0.912 37 S HN 0.348 nan 8.310 nan 0.000 0.672 38 Y N 2.257 122.760 120.300 0.339 0.000 2.361 38 Y HA 0.566 5.117 4.550 0.002 0.000 0.332 38 Y C -1.537 174.690 175.900 0.546 0.000 1.101 38 Y CA -2.157 56.144 58.100 0.334 0.000 1.137 38 Y CB 1.044 39.598 38.460 0.156 0.000 1.207 38 Y HN 0.203 nan 8.280 nan 0.000 0.463 39 P HA 0.223 nan 4.420 nan 0.000 0.281 39 P C -1.189 176.300 177.300 0.315 0.000 1.264 39 P CA -0.071 63.337 63.100 0.512 0.000 0.824 39 P CB 1.748 33.728 31.700 0.466 0.000 1.092 40 H N -1.998 117.276 119.070 0.340 0.000 3.008 40 H HA 0.393 4.950 4.556 0.002 0.000 0.354 40 H C -0.625 174.871 175.328 0.281 0.000 1.252 40 H CA -1.147 55.064 56.048 0.271 0.000 1.117 40 H CB 0.709 30.546 29.762 0.125 0.000 1.857 40 H HN 0.178 nan 8.280 nan 0.000 0.547 41 K N 1.265 121.930 120.400 0.442 0.000 2.511 41 K HA -0.081 4.241 4.320 0.002 0.000 0.280 41 K C -1.014 175.703 176.600 0.194 0.000 1.008 41 K CA 0.475 56.845 56.287 0.139 0.000 1.050 41 K CB 0.125 32.639 32.500 0.024 0.000 0.889 41 K HN 0.470 nan 8.250 nan 0.000 0.484 42 Y N 3.065 123.329 120.300 -0.061 0.000 2.342 42 Y HA 0.139 4.691 4.550 0.002 0.000 0.338 42 Y C 0.593 176.443 175.900 -0.082 0.000 0.965 42 Y CA -0.499 57.578 58.100 -0.038 0.000 1.159 42 Y CB 0.583 38.999 38.460 -0.073 0.000 1.157 42 Y HN 0.586 nan 8.280 nan 0.000 0.486 43 N N 3.554 121.818 118.700 -0.727 0.000 2.494 43 N HA -0.106 4.635 4.740 0.002 0.000 0.182 43 N C -0.060 174.998 175.510 -0.752 0.000 1.076 43 N CA 0.595 53.194 53.050 -0.751 0.000 0.908 43 N CB -0.059 37.777 38.487 -1.084 0.000 0.967 43 N HN 0.686 nan 8.380 nan 0.000 0.449 44 N N -0.577 117.409 118.700 -1.189 0.000 2.758 44 N HA -0.221 4.521 4.740 0.002 0.000 0.248 44 N C -0.423 174.878 175.510 -0.348 0.000 1.076 44 N CA 0.207 52.870 53.050 -0.644 0.000 0.696 44 N CB -1.544 36.886 38.487 -0.096 0.000 0.979 44 N HN 0.289 nan 8.380 nan 0.000 0.550 45 Y N -0.068 120.059 120.300 -0.287 0.000 2.333 45 Y HA -0.087 4.464 4.550 0.002 0.000 0.290 45 Y C 2.042 177.824 175.900 -0.197 0.000 1.144 45 Y CA 1.395 59.393 58.100 -0.170 0.000 1.228 45 Y CB -0.171 38.229 38.460 -0.099 0.000 0.985 45 Y HN 0.325 nan 8.280 nan 0.000 0.542 46 E N -0.599 119.517 120.200 -0.139 0.000 2.268 46 E HA 0.039 4.390 4.350 0.002 0.000 0.195 46 E C 1.767 178.043 176.600 -0.541 0.000 0.995 46 E CA 0.921 57.066 56.400 -0.425 0.000 0.836 46 E CB -0.457 28.694 29.700 -0.915 0.000 0.763 46 E HN 0.396 nan 8.360 nan 0.000 0.491 47 G N 0.412 108.957 108.800 -0.426 0.000 2.256 47 G HA2 -0.277 3.685 3.960 0.002 0.000 0.272 47 G HA3 -0.277 3.685 3.960 0.002 0.000 0.272 47 G C -0.309 174.380 174.900 -0.353 0.000 1.076 47 G CA -0.161 44.758 45.100 -0.301 0.000 0.882 47 G HN 0.102 nan 8.290 nan 0.000 0.497 48 F N 0.052 119.786 119.950 -0.360 0.000 2.450 48 F HA 0.363 4.891 4.527 0.002 0.000 0.339 48 F C 1.039 176.469 175.800 -0.616 0.000 1.146 48 F CA -0.685 56.986 58.000 -0.548 0.000 1.267 48 F CB 0.579 39.017 39.000 -0.936 0.000 1.178 48 F HN 0.010 nan 8.300 nan 0.000 0.585 49 D N 2.404 122.706 120.400 -0.163 0.000 2.517 49 D HA 0.166 4.807 4.640 0.002 0.000 0.220 49 D C -0.651 175.652 176.300 0.004 0.000 1.158 49 D CA 0.084 54.039 54.000 -0.075 0.000 0.992 49 D CB -0.486 40.321 40.800 0.011 0.000 1.058 49 D HN 0.026 nan 8.370 nan 0.000 0.516 50 F N 0.339 120.332 119.950 0.073 0.000 2.389 50 F HA 0.139 4.667 4.527 0.002 0.000 0.337 50 F C 1.937 177.784 175.800 0.079 0.000 1.112 50 F CA -0.804 57.216 58.000 0.034 0.000 1.192 50 F CB 1.155 40.127 39.000 -0.047 0.000 1.185 50 F HN 0.088 nan 8.300 nan 0.000 0.552 51 S N 0.333 116.199 115.700 0.277 0.000 2.496 51 S HA 0.074 4.546 4.470 0.002 0.000 0.224 51 S C 0.446 175.139 174.600 0.156 0.000 0.996 51 S CA 0.153 58.454 58.200 0.169 0.000 0.927 51 S CB -0.129 63.139 63.200 0.114 0.000 0.774 51 S HN 0.424 nan 8.310 nan 0.000 0.524 52 V N -0.879 119.150 119.914 0.192 0.000 2.975 52 V HA 0.674 4.796 4.120 0.002 0.000 0.318 52 V C -0.023 176.211 176.094 0.233 0.000 1.077 52 V CA -0.987 61.411 62.300 0.165 0.000 1.000 52 V CB 1.579 33.471 31.823 0.116 0.000 1.066 52 V HN 0.028 nan 8.190 nan 0.000 0.452 53 S N 1.933 117.703 115.700 0.116 0.000 2.592 53 S HA 0.466 4.938 4.470 0.002 0.000 0.271 53 S C 0.516 174.997 174.600 -0.199 0.000 1.326 53 S CA -0.066 58.148 58.200 0.023 0.000 1.024 53 S CB 1.010 64.206 63.200 -0.006 0.000 0.921 53 S HN 1.329 nan 8.310 nan 0.000 0.527 54 S N 2.326 117.752 115.700 -0.457 0.000 2.634 54 S HA 0.453 4.924 4.470 0.002 0.000 0.261 54 S C -2.471 171.878 174.600 -0.417 0.000 1.271 54 S CA -1.106 56.548 58.200 -0.909 0.000 0.985 54 S CB -0.585 62.127 63.200 -0.812 0.000 0.968 54 S HN 0.574 nan 8.310 nan 0.000 0.568 55 P HA 0.271 nan 4.420 nan 0.000 0.274 55 P C -1.403 175.446 177.300 -0.751 0.000 1.231 55 P CA -0.214 62.538 63.100 -0.579 0.000 0.790 55 P CB 0.124 31.574 31.700 -0.416 0.000 0.951 56 Y N 0.293 120.310 120.300 -0.471 0.000 2.420 56 Y HA 0.475 5.027 4.550 0.003 0.000 0.334 56 Y C 0.026 175.462 175.900 -0.774 0.000 1.094 56 Y CA -0.282 57.550 58.100 -0.447 0.000 1.126 56 Y CB 1.354 39.761 38.460 -0.088 0.000 1.217 56 Y HN 0.271 nan 8.280 nan 0.000 0.462 57 Y N 0.037 120.158 120.300 -0.299 0.000 2.406 57 Y HA 0.362 4.913 4.550 0.001 0.000 0.340 57 Y C -0.367 175.171 175.900 -0.603 0.000 0.975 57 Y CA -1.512 56.301 58.100 -0.479 0.000 1.056 57 Y CB 1.791 39.770 38.460 -0.801 0.000 1.210 57 Y HN 0.554 nan 8.280 nan 0.000 0.448 58 E N 3.138 123.254 120.200 -0.140 0.000 2.204 58 E HA 0.363 4.714 4.350 0.002 0.000 0.276 58 E C -1.363 175.270 176.600 0.054 0.000 0.974 58 E CA -0.815 55.481 56.400 -0.173 0.000 0.815 58 E CB 2.506 32.089 29.700 -0.196 0.000 1.119 58 E HN 0.717 nan 8.360 nan 0.000 0.393 59 W N 4.477 125.670 121.300 -0.178 0.000 3.042 59 W HA 0.292 4.954 4.660 0.003 0.000 0.337 59 W C -2.992 173.329 176.519 -0.331 0.000 1.086 59 W CA -2.529 54.731 57.345 -0.142 0.000 1.236 59 W CB 2.183 31.748 29.460 0.175 0.000 1.381 59 W HN 0.467 nan 8.180 nan 0.000 0.472 60 P HA 0.182 nan 4.420 nan 0.000 0.275 60 P C -0.805 176.044 177.300 -0.752 0.000 1.227 60 P CA 0.151 62.653 63.100 -0.997 0.000 0.781 60 P CB 2.136 33.041 31.700 -1.324 0.000 0.906 61 I N 3.461 123.749 120.570 -0.471 0.000 2.378 61 I HA 0.310 4.481 4.170 0.002 0.000 0.291 61 I C -0.736 175.248 176.117 -0.221 0.000 0.992 61 I CA -1.344 59.738 61.300 -0.363 0.000 1.154 61 I CB 0.883 38.559 38.000 -0.539 0.000 1.315 61 I HN 0.147 nan 8.210 nan 0.000 0.448 62 L N 6.581 127.766 121.223 -0.064 0.000 2.309 62 L HA 0.363 4.705 4.340 0.002 0.000 0.282 62 L C 1.431 178.443 176.870 0.238 0.000 1.036 62 L CA -0.477 54.406 54.840 0.073 0.000 0.806 62 L CB 1.851 43.944 42.059 0.056 0.000 1.220 62 L HN 0.746 nan 8.230 nan 0.000 0.429 63 S N -0.582 115.257 115.700 0.232 0.000 2.474 63 S HA -0.153 4.318 4.470 0.002 0.000 0.235 63 S C 1.723 176.372 174.600 0.082 0.000 0.997 63 S CA 0.917 59.206 58.200 0.149 0.000 0.949 63 S CB -0.282 62.933 63.200 0.025 0.000 0.766 63 S HN 0.806 nan 8.310 nan 0.000 0.517 64 S N 0.684 116.432 115.700 0.080 0.000 2.481 64 S HA 0.346 4.817 4.470 0.002 0.000 0.231 64 S C 1.783 176.421 174.600 0.063 0.000 0.996 64 S CA 0.669 58.901 58.200 0.054 0.000 0.942 64 S CB -0.858 62.368 63.200 0.045 0.000 0.768 64 S HN 1.495 nan 8.310 nan 0.000 0.520 65 G N 0.675 109.532 108.800 0.095 0.000 2.175 65 G HA2 -0.180 3.781 3.960 0.002 0.000 0.244 65 G HA3 -0.180 3.781 3.960 0.002 0.000 0.244 65 G C -0.398 174.547 174.900 0.075 0.000 0.982 65 G CA 0.103 45.259 45.100 0.093 0.000 0.641 65 G HN 0.541 nan 8.290 nan 0.000 0.527 66 D N -0.097 120.344 120.400 0.068 0.000 2.312 66 D HA 0.520 5.161 4.640 0.002 0.000 0.248 66 D C 0.641 176.989 176.300 0.080 0.000 1.086 66 D CA -0.256 53.780 54.000 0.060 0.000 0.948 66 D CB 1.803 42.629 40.800 0.042 0.000 1.162 66 D HN 0.087 nan 8.370 nan 0.000 0.446 67 V N 2.252 122.224 119.914 0.097 0.000 2.498 67 V HA -0.006 4.116 4.120 0.002 0.000 0.279 67 V C -0.020 176.170 176.094 0.160 0.000 1.048 67 V CA -0.636 61.766 62.300 0.170 0.000 0.967 67 V CB 0.486 32.423 31.823 0.191 0.000 0.988 67 V HN 0.399 nan 8.190 nan 0.000 0.473 68 Y N 4.671 124.977 120.300 0.009 0.000 2.810 68 Y HA 0.104 4.656 4.550 0.002 0.000 0.332 68 Y C 1.238 177.162 175.900 0.040 0.000 1.243 68 Y CA 0.936 58.948 58.100 -0.147 0.000 1.537 68 Y CB 0.864 38.934 38.460 -0.652 0.000 1.265 68 Y HN 0.731 nan 8.280 nan 0.000 0.572 69 S N 2.875 118.154 115.700 -0.700 0.000 3.053 69 S HA 0.596 5.068 4.470 0.002 0.000 0.255 69 S C 0.097 174.373 174.600 -0.540 0.000 0.976 69 S CA -0.041 57.916 58.200 -0.406 0.000 1.159 69 S CB -0.143 62.969 63.200 -0.146 0.000 1.110 69 S HN 1.587 nan 8.310 nan 0.000 0.633 70 G N -0.581 107.528 108.800 -1.152 0.000 2.362 70 G HA2 0.493 4.454 3.960 0.002 0.000 0.656 70 G HA3 0.493 4.454 3.960 0.002 0.000 0.656 70 G C 0.139 174.868 174.900 -0.285 0.000 1.376 70 G CA -0.064 44.733 45.100 -0.506 0.000 0.971 70 G HN 1.910 nan 8.290 nan 0.000 0.636 71 G N -0.814 108.001 108.800 0.025 0.000 2.632 71 G HA2 0.260 4.222 3.960 0.002 0.000 0.224 71 G HA3 0.260 4.222 3.960 0.002 0.000 0.224 71 G C 0.654 175.692 174.900 0.230 0.000 1.341 71 G CA 0.735 45.893 45.100 0.097 0.000 0.880 71 G HN 2.297 nan 8.290 nan 0.000 0.566 72 S N 1.776 117.574 115.700 0.163 0.000 2.546 72 S HA 0.394 4.865 4.470 0.002 0.000 0.290 72 S C 0.026 174.744 174.600 0.196 0.000 1.262 72 S CA 0.175 58.470 58.200 0.158 0.000 1.083 72 S CB 0.741 63.997 63.200 0.094 0.000 0.859 72 S HN 0.637 nan 8.310 nan 0.000 0.495 73 P HA 0.221 nan 4.420 nan 0.000 0.245 73 P C 0.907 178.116 177.300 -0.152 0.000 1.206 73 P CA 0.635 63.607 63.100 -0.215 0.000 0.781 73 P CB -0.455 30.913 31.700 -0.554 0.000 0.994 74 G N 0.699 109.491 108.800 -0.013 0.000 2.642 74 G HA2 -0.133 3.828 3.960 0.002 0.000 0.231 74 G HA3 -0.133 3.828 3.960 0.002 0.000 0.231 74 G C 0.727 175.657 174.900 0.050 0.000 1.338 74 G CA -0.070 45.040 45.100 0.017 0.000 0.883 74 G HN 0.349 nan 8.290 nan 0.000 0.570 75 A N -0.877 121.986 122.820 0.072 0.000 2.252 75 A HA 0.472 4.794 4.320 0.002 0.000 0.213 75 A C 0.612 178.229 177.584 0.054 0.000 1.188 75 A CA 1.411 53.525 52.037 0.129 0.000 0.863 75 A CB 0.153 19.240 19.000 0.144 0.000 0.893 75 A HN 0.634 nan 8.150 nan 0.000 0.495 76 D N 0.632 121.031 120.400 -0.002 0.000 2.181 76 D HA 0.580 5.221 4.640 0.002 0.000 0.248 76 D C -0.153 176.014 176.300 -0.220 0.000 1.020 76 D CA -0.073 53.887 54.000 -0.067 0.000 0.891 76 D CB 1.057 41.856 40.800 -0.002 0.000 1.187 76 D HN 0.078 nan 8.370 nan 0.000 0.443 77 R N 0.155 120.483 120.500 -0.287 0.000 2.668 77 R HA 0.480 4.821 4.340 0.002 0.000 0.272 77 R C -0.864 175.198 176.300 -0.397 0.000 1.019 77 R CA -0.978 54.893 56.100 -0.380 0.000 0.894 77 R CB 1.771 31.805 30.300 -0.443 0.000 1.228 77 R HN 0.354 nan 8.270 nan 0.000 0.460 78 V N -0.964 118.769 119.914 -0.303 0.000 2.483 78 V HA 0.707 4.828 4.120 0.002 0.000 0.295 78 V C -0.284 175.679 176.094 -0.219 0.000 1.035 78 V CA -0.647 61.498 62.300 -0.258 0.000 0.896 78 V CB 1.948 33.699 31.823 -0.119 0.000 0.986 78 V HN 0.376 nan 8.190 nan 0.000 0.447 79 V N 6.895 126.602 119.914 -0.344 0.000 2.409 79 V HA 0.644 4.765 4.120 0.002 0.000 0.291 79 V C -0.203 175.735 176.094 -0.261 0.000 1.020 79 V CA -0.272 61.769 62.300 -0.432 0.000 0.848 79 V CB 0.802 32.199 31.823 -0.710 0.000 0.990 79 V HN 0.985 nan 8.190 nan 0.000 0.430 80 F N 3.203 123.089 119.950 -0.106 0.000 2.631 80 F HA 0.885 5.413 4.527 0.001 0.000 0.328 80 F C -0.158 175.711 175.800 0.116 0.000 1.067 80 F CA -1.065 56.910 58.000 -0.041 0.000 0.969 80 F CB 1.318 40.300 39.000 -0.030 0.000 1.332 80 F HN 0.477 nan 8.300 nan 0.000 0.490 81 N N -0.418 118.476 118.700 0.323 0.000 2.879 81 N HA 0.253 4.994 4.740 0.002 0.000 0.329 81 N C 0.439 176.194 175.510 0.407 0.000 1.337 81 N CA -0.477 52.729 53.050 0.261 0.000 0.844 81 N CB 0.250 38.808 38.487 0.117 0.000 1.236 81 N HN 0.732 nan 8.380 nan 0.000 0.601 82 E N -0.537 119.856 120.200 0.322 0.000 2.160 82 E HA -0.094 4.257 4.350 0.002 0.000 0.195 82 E C 0.217 177.028 176.600 0.352 0.000 0.991 82 E CA 1.460 58.092 56.400 0.387 0.000 0.810 82 E CB -0.488 29.378 29.700 0.277 0.000 0.742 82 E HN 0.697 nan 8.360 nan 0.000 0.466 83 N N 0.161 118.959 118.700 0.163 0.000 2.313 83 N HA 0.019 4.760 4.740 0.002 0.000 0.207 83 N C -0.372 175.017 175.510 -0.201 0.000 1.141 83 N CA 0.163 53.228 53.050 0.024 0.000 0.830 83 N CB 0.189 38.685 38.487 0.015 0.000 1.008 83 N HN 0.031 nan 8.380 nan 0.000 0.481 84 N N 1.670 120.163 118.700 -0.345 0.000 2.758 84 N HA -0.205 4.536 4.740 0.002 0.000 0.248 84 N C -1.331 174.018 175.510 -0.268 0.000 1.076 84 N CA 0.747 53.408 53.050 -0.648 0.000 0.696 84 N CB -1.034 36.708 38.487 -1.241 0.000 0.979 84 N HN 0.447 nan 8.380 nan 0.000 0.550 85 Q N 0.215 119.969 119.800 -0.076 0.000 2.293 85 Q HA 0.389 4.731 4.340 0.002 0.000 0.261 85 Q C -0.199 175.797 176.000 -0.006 0.000 0.960 85 Q CA -1.090 54.688 55.803 -0.042 0.000 0.882 85 Q CB 1.696 30.430 28.738 -0.007 0.000 1.275 85 Q HN 0.314 nan 8.270 nan 0.000 0.445 86 L N 2.232 123.427 121.223 -0.046 0.000 2.500 86 L HA 0.119 4.461 4.340 0.002 0.000 0.272 86 L C 0.460 177.238 176.870 -0.154 0.000 1.149 86 L CA 0.805 55.595 54.840 -0.083 0.000 0.897 86 L CB 0.498 42.502 42.059 -0.092 0.000 1.178 86 L HN 0.849 nan 8.230 nan 0.000 0.473 87 A N 3.812 126.445 122.820 -0.312 0.000 1.956 87 A HA 0.649 4.971 4.320 0.002 0.000 0.212 87 A C 0.969 178.088 177.584 -0.775 0.000 1.188 87 A CA 0.833 52.474 52.037 -0.660 0.000 0.675 87 A CB -0.411 17.898 19.000 -1.151 0.000 0.845 87 A HN 1.093 nan 8.150 nan 0.000 0.455 88 G N -2.564 105.868 108.800 -0.614 0.000 2.321 88 G HA2 0.430 4.391 3.960 0.002 0.000 0.298 88 G HA3 0.430 4.391 3.960 0.002 0.000 0.298 88 G C -1.766 172.852 174.900 -0.470 0.000 1.385 88 G CA -0.060 44.784 45.100 -0.426 0.000 0.856 88 G HN 0.575 nan 8.290 nan 0.000 0.584 89 V N 1.267 120.925 119.914 -0.427 0.000 2.444 89 V HA 0.694 4.815 4.120 0.002 0.000 0.294 89 V C 0.444 176.331 176.094 -0.344 0.000 1.022 89 V CA -0.536 61.491 62.300 -0.456 0.000 0.850 89 V CB 0.855 32.316 31.823 -0.604 0.000 0.992 89 V HN 0.918 nan 8.190 nan 0.000 0.426 90 I N 1.494 121.830 120.570 -0.390 0.000 3.067 90 I HA 0.968 5.140 4.170 0.002 0.000 0.312 90 I C -0.411 175.642 176.117 -0.107 0.000 1.073 90 I CA -0.530 60.582 61.300 -0.313 0.000 1.016 90 I CB 2.638 40.302 38.000 -0.559 0.000 1.227 90 I HN 0.554 nan 8.210 nan 0.000 0.456 91 T N -0.560 114.077 114.554 0.140 0.000 2.889 91 T HA 0.377 4.728 4.350 0.002 0.000 0.315 91 T C 0.057 174.909 174.700 0.253 0.000 1.291 91 T CA -0.382 61.838 62.100 0.200 0.000 1.028 91 T CB 1.252 70.192 68.868 0.121 0.000 1.235 91 T HN 0.721 nan 8.240 nan 0.000 0.491 92 H N 1.528 120.676 119.070 0.130 0.000 2.535 92 H HA 0.186 4.743 4.556 0.002 0.000 0.273 92 H C 0.798 176.127 175.328 0.001 0.000 0.983 92 H CA 0.619 56.624 56.048 -0.073 0.000 1.238 92 H CB 0.025 29.698 29.762 -0.149 0.000 1.412 92 H HN 0.474 nan 8.280 nan 0.000 0.562 93 T N 0.266 114.915 114.554 0.158 0.000 2.853 93 T HA 0.279 4.631 4.350 0.002 0.000 0.298 93 T C 1.181 175.939 174.700 0.096 0.000 0.978 93 T CA 0.775 62.938 62.100 0.106 0.000 1.152 93 T CB 0.545 69.467 68.868 0.090 0.000 0.914 93 T HN 0.593 nan 8.240 nan 0.000 0.539 94 G N 1.950 110.794 108.800 0.073 0.000 2.143 94 G HA2 0.003 3.964 3.960 0.002 0.000 0.249 94 G HA3 0.003 3.964 3.960 0.002 0.000 0.249 94 G C 0.090 175.036 174.900 0.077 0.000 0.981 94 G CA -0.109 45.031 45.100 0.067 0.000 0.665 94 G HN 1.180 nan 8.290 nan 0.000 0.528 95 A N -0.278 122.590 122.820 0.081 0.000 2.386 95 A HA 0.868 5.189 4.320 0.002 0.000 0.311 95 A C 0.400 178.008 177.584 0.040 0.000 1.068 95 A CA 0.451 52.538 52.037 0.083 0.000 0.743 95 A CB 1.298 20.378 19.000 0.133 0.000 1.258 95 A HN 1.050 nan 8.150 nan 0.000 0.429 96 S N 1.034 116.751 115.700 0.028 0.000 2.560 96 S HA 0.430 4.902 4.470 0.002 0.000 0.284 96 S C 1.500 176.083 174.600 -0.028 0.000 1.327 96 S CA 0.618 58.818 58.200 0.000 0.000 1.055 96 S CB 0.544 63.745 63.200 0.003 0.000 0.868 96 S HN 2.179 nan 8.310 nan 0.000 0.506 97 G N 3.495 112.264 108.800 -0.051 0.000 2.702 97 G HA2 -0.356 3.606 3.960 0.002 0.000 0.342 97 G HA3 -0.356 3.606 3.960 0.002 0.000 0.342 97 G C 0.421 175.218 174.900 -0.172 0.000 1.258 97 G CA 0.697 45.743 45.100 -0.089 0.000 0.990 97 G HN 0.702 nan 8.290 nan 0.000 0.548 98 N N 2.387 120.989 118.700 -0.162 0.000 2.238 98 N HA 0.123 4.864 4.740 0.002 0.000 0.222 98 N C 0.362 175.798 175.510 -0.123 0.000 1.133 98 N CA -0.089 52.798 53.050 -0.272 0.000 0.854 98 N CB -0.075 38.308 38.487 -0.172 0.000 1.041 98 N HN 0.410 nan 8.380 nan 0.000 0.510 99 N N 0.238 118.916 118.700 -0.037 0.000 2.347 99 N HA 0.260 5.001 4.740 0.002 0.000 0.253 99 N C -0.331 175.201 175.510 0.036 0.000 1.274 99 N CA 0.341 53.434 53.050 0.071 0.000 0.941 99 N CB 0.541 39.085 38.487 0.095 0.000 1.200 99 N HN -0.084 nan 8.380 nan 0.000 0.514 100 F N -0.958 119.178 119.950 0.310 0.000 2.611 100 F HA 0.556 5.085 4.527 0.003 0.000 0.324 100 F C 0.151 176.184 175.800 0.389 0.000 1.061 100 F CA -0.826 57.359 58.000 0.308 0.000 0.954 100 F CB 1.510 40.714 39.000 0.340 0.000 1.301 100 F HN 0.135 nan 8.300 nan 0.000 0.482 101 V N -1.991 118.248 119.914 0.542 0.000 3.114 101 V HA 0.590 4.712 4.120 0.002 0.000 0.308 101 V C -0.869 175.318 176.094 0.154 0.000 1.168 101 V CA -1.154 61.395 62.300 0.416 0.000 1.015 101 V CB 1.738 33.710 31.823 0.249 0.000 1.050 101 V HN 0.742 nan 8.190 nan 0.000 0.433 102 E N 0.474 120.667 120.200 -0.013 0.000 2.366 102 E HA 0.372 4.724 4.350 0.002 0.000 0.266 102 E C -0.793 175.794 176.600 -0.020 0.000 1.051 102 E CA -0.448 55.842 56.400 -0.184 0.000 0.884 102 E CB 1.440 31.000 29.700 -0.234 0.000 1.006 102 E HN 0.826 nan 8.360 nan 0.000 0.417 103 c N 2.690 121.285 118.600 -0.008 0.000 2.527 103 c HA 0.202 4.773 4.570 0.002 0.000 0.396 103 c C 1.077 175.229 174.090 0.104 0.000 1.289 103 c CA -0.639 55.737 56.329 0.079 0.000 2.047 103 c CB -0.279 42.306 42.510 0.125 0.000 2.568 103 c HN 0.701 nan 8.230 nan 0.000 0.573 104 T N 0.000 114.605 114.554 0.084 0.000 3.816 104 T HA 0.000 4.351 4.350 0.002 0.000 0.228 104 T CA 0.000 62.131 62.100 0.052 0.000 1.349 104 T CB 0.000 68.888 68.868 0.033 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658