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 2w4d_1_C DATA FIRST_RESID 2 DATA SEQUENCE AIVRAHLKIY GRVQGVGFRW SMQREARKLG VNGWVRNLPD GSVEAVLEGD DATA SEQUENCE EERVEALIGW AHQGPPLARV TRVEVKWEQP KGEKGFRIVA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 I N 1.276 121.859 120.570 0.023 0.000 2.441 3 I HA 0.645 4.813 4.170 -0.002 0.000 0.295 3 I C 0.222 176.376 176.117 0.063 0.000 0.994 3 I CA -0.343 60.983 61.300 0.044 0.000 1.144 3 I CB 1.930 39.956 38.000 0.044 0.000 1.314 3 I HN 0.919 nan 8.210 nan 0.000 0.445 4 V N 3.890 123.866 119.914 0.104 0.000 3.074 4 V HA 0.745 4.863 4.120 -0.002 0.000 0.314 4 V C -0.679 175.547 176.094 0.219 0.000 1.117 4 V CA -0.966 61.441 62.300 0.178 0.000 1.014 4 V CB 2.062 34.016 31.823 0.217 0.000 1.057 4 V HN 0.790 nan 8.190 nan 0.000 0.438 5 R N 1.511 122.175 120.500 0.273 0.000 2.532 5 R HA 0.826 5.165 4.340 -0.002 0.000 0.297 5 R C -1.047 175.326 176.300 0.121 0.000 0.984 5 R CA -0.164 56.033 56.100 0.161 0.000 0.884 5 R CB 1.882 32.246 30.300 0.107 0.000 1.182 5 R HN 1.316 nan 8.270 nan 0.000 0.442 6 A N 4.017 126.777 122.820 -0.100 0.000 2.343 6 A HA 0.329 4.648 4.320 -0.002 0.000 0.316 6 A C -1.506 175.893 177.584 -0.309 0.000 1.104 6 A CA -0.685 51.090 52.037 -0.437 0.000 0.768 6 A CB 1.100 19.625 19.000 -0.792 0.000 1.213 6 A HN 0.819 nan 8.150 nan 0.000 0.456 7 H N 3.683 122.539 119.070 -0.357 0.000 2.556 7 H HA 0.583 5.138 4.556 -0.002 0.000 0.310 7 H C -1.665 173.498 175.328 -0.275 0.000 1.057 7 H CA -0.278 55.599 56.048 -0.285 0.000 1.264 7 H CB 0.771 30.425 29.762 -0.180 0.000 1.404 7 H HN 0.449 nan 8.280 nan 0.000 0.462 8 L N 4.592 125.433 121.223 -0.636 0.000 2.334 8 L HA 0.432 4.770 4.340 -0.002 0.000 0.272 8 L C -0.049 176.577 176.870 -0.406 0.000 1.020 8 L CA -0.508 54.088 54.840 -0.407 0.000 0.812 8 L CB 1.473 43.346 42.059 -0.310 0.000 1.264 8 L HN 0.554 nan 8.230 nan 0.000 0.439 9 K N 3.242 123.504 120.400 -0.230 0.000 2.613 9 K HA 0.576 4.895 4.320 -0.002 0.000 0.248 9 K C -1.448 174.959 176.600 -0.323 0.000 0.959 9 K CA -0.340 55.791 56.287 -0.260 0.000 0.855 9 K CB 1.921 34.388 32.500 -0.056 0.000 1.143 9 K HN 0.392 nan 8.250 nan 0.000 0.437 10 I N 3.322 123.599 120.570 -0.487 0.000 2.354 10 I HA 0.368 4.536 4.170 -0.002 0.000 0.292 10 I C -0.769 175.016 176.117 -0.554 0.000 0.989 10 I CA -0.855 60.190 61.300 -0.427 0.000 1.188 10 I CB 0.701 38.419 38.000 -0.469 0.000 1.342 10 I HN 0.427 nan 8.210 nan 0.000 0.457 11 Y N 3.530 123.736 120.300 -0.158 0.000 2.549 11 Y HA 0.867 5.416 4.550 -0.002 0.000 0.339 11 Y C 0.818 176.666 175.900 -0.087 0.000 1.053 11 Y CA -0.290 57.745 58.100 -0.109 0.000 1.105 11 Y CB 2.052 40.469 38.460 -0.071 0.000 1.258 11 Y HN 0.763 nan 8.280 nan 0.000 0.478 12 G N 0.824 109.690 108.800 0.111 0.000 2.250 12 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.196 12 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.196 12 G C -1.225 173.698 174.900 0.039 0.000 1.308 12 G CA -1.126 44.011 45.100 0.062 0.000 1.207 12 G HN 0.600 nan 8.290 nan 0.000 0.505 13 R N 1.044 121.569 120.500 0.042 0.000 2.870 13 R HA 0.438 4.776 4.340 -0.002 0.000 0.254 13 R C 1.110 177.454 176.300 0.073 0.000 1.392 13 R CA 0.512 56.640 56.100 0.047 0.000 1.322 13 R CB 0.001 30.329 30.300 0.047 0.000 1.205 13 R HN 1.026 nan 8.270 nan 0.000 0.597 14 V N -0.320 119.617 119.914 0.037 0.000 3.477 14 V HA 0.288 4.407 4.120 -0.002 0.000 0.297 14 V C 0.351 176.479 176.094 0.057 0.000 1.433 14 V CA -0.195 62.129 62.300 0.040 0.000 1.052 14 V CB 0.286 31.956 31.823 -0.256 0.000 0.895 14 V HN 0.427 nan 8.190 nan 0.000 0.438 15 Q N 0.515 120.344 119.800 0.047 0.000 2.301 15 Q HA 0.648 4.987 4.340 -0.002 0.000 0.267 15 Q C 0.897 176.944 176.000 0.079 0.000 1.035 15 Q CA -0.153 55.685 55.803 0.059 0.000 0.856 15 Q CB 1.799 30.549 28.738 0.019 0.000 1.337 15 Q HN 0.634 nan 8.270 nan 0.000 0.450 16 G N 0.413 109.266 108.800 0.088 0.000 2.160 16 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.251 16 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.251 16 G C 0.292 175.241 174.900 0.081 0.000 1.008 16 G CA 0.612 45.756 45.100 0.072 0.000 0.724 16 G HN 0.756 nan 8.290 nan 0.000 0.514 17 V N -3.902 116.086 119.914 0.123 0.000 3.252 17 V HA 0.691 4.810 4.120 -0.002 0.000 0.320 17 V C 1.580 177.756 176.094 0.137 0.000 1.459 17 V CA 0.759 63.128 62.300 0.115 0.000 1.095 17 V CB 0.098 31.998 31.823 0.127 0.000 0.997 17 V HN 2.118 nan 8.190 nan 0.000 0.469 18 G N 0.445 109.346 108.800 0.169 0.000 2.176 18 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.252 18 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.252 18 G C 0.221 175.314 174.900 0.321 0.000 1.024 18 G CA 0.622 45.851 45.100 0.216 0.000 0.755 18 G HN 0.539 nan 8.290 nan 0.000 0.507 19 F N 0.530 120.599 119.950 0.199 0.000 2.113 19 F HA 0.066 4.592 4.527 -0.002 0.000 0.297 19 F C 2.762 178.722 175.800 0.266 0.000 1.103 19 F CA 2.088 60.224 58.000 0.227 0.000 1.248 19 F CB -0.199 38.880 39.000 0.132 0.000 0.999 19 F HN 0.255 nan 8.300 nan 0.000 0.475 20 R N -1.370 119.438 120.500 0.514 0.000 2.083 20 R HA -0.259 4.079 4.340 -0.002 0.000 0.237 20 R C 2.157 178.661 176.300 0.340 0.000 1.137 20 R CA 2.053 58.393 56.100 0.400 0.000 0.951 20 R CB -1.198 29.280 30.300 0.296 0.000 0.851 20 R HN 0.484 nan 8.270 nan 0.000 0.434 21 W N 1.370 122.769 121.300 0.166 0.000 2.358 21 W HA -0.167 4.491 4.660 -0.002 0.000 0.303 21 W C 2.150 178.696 176.519 0.044 0.000 1.208 21 W CA 1.777 59.181 57.345 0.099 0.000 1.274 21 W CB -0.159 29.344 29.460 0.071 0.000 1.138 21 W HN -0.065 nan 8.180 nan 0.000 0.515 22 S N 0.367 116.206 115.700 0.231 0.000 2.383 22 S HA -0.252 4.217 4.470 -0.002 0.000 0.227 22 S C 1.868 176.226 174.600 -0.403 0.000 1.026 22 S CA 1.556 59.736 58.200 -0.034 0.000 0.981 22 S CB -0.637 62.716 63.200 0.256 0.000 0.818 22 S HN 0.401 nan 8.310 nan 0.000 0.472 23 M N 1.261 120.760 119.600 -0.168 0.000 2.175 23 M HA -0.136 4.343 4.480 -0.002 0.000 0.264 23 M C 2.372 178.283 176.300 -0.649 0.000 1.063 23 M CA 1.329 56.379 55.300 -0.417 0.000 1.119 23 M CB -0.180 32.542 32.600 0.204 0.000 1.377 23 M HN 0.355 nan 8.290 nan 0.000 0.415 24 Q N 0.339 119.910 119.800 -0.381 0.000 2.050 24 Q HA -0.267 4.072 4.340 -0.002 0.000 0.202 24 Q C 2.094 177.761 176.000 -0.556 0.000 0.980 24 Q CA 2.014 57.605 55.803 -0.354 0.000 0.840 24 Q CB -0.235 28.466 28.738 -0.061 0.000 0.898 24 Q HN 0.547 nan 8.270 nan 0.000 0.424 25 R N 0.044 120.113 120.500 -0.719 0.000 2.083 25 R HA -0.217 4.122 4.340 -0.002 0.000 0.237 25 R C 2.066 178.004 176.300 -0.603 0.000 1.137 25 R CA 1.886 57.560 56.100 -0.710 0.000 0.951 25 R CB -0.214 29.493 30.300 -0.988 0.000 0.851 25 R HN 0.201 nan 8.270 nan 0.000 0.434 26 E N 0.243 119.990 120.200 -0.756 0.000 2.110 26 E HA -0.117 4.231 4.350 -0.002 0.000 0.193 26 E C 1.744 177.957 176.600 -0.644 0.000 0.988 26 E CA 1.629 57.552 56.400 -0.795 0.000 0.804 26 E CB -0.226 28.646 29.700 -1.381 0.000 0.745 26 E HN 0.498 nan 8.360 nan 0.000 0.458 27 A N 0.598 122.967 122.820 -0.751 0.000 1.877 27 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 27 A C 2.169 179.521 177.584 -0.388 0.000 1.186 27 A CA 1.758 53.382 52.037 -0.689 0.000 0.620 27 A CB -0.466 17.711 19.000 -1.371 0.000 0.822 27 A HN 0.180 nan 8.150 nan 0.000 0.443 28 R N -0.391 119.907 120.500 -0.337 0.000 2.081 28 R HA -0.143 4.195 4.340 -0.002 0.000 0.235 28 R C 2.398 178.593 176.300 -0.175 0.000 1.131 28 R CA 1.627 57.613 56.100 -0.190 0.000 0.960 28 R CB -0.322 29.877 30.300 -0.169 0.000 0.856 28 R HN 0.664 nan 8.270 nan 0.000 0.436 29 K N 1.235 121.500 120.400 -0.226 0.000 2.057 29 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 29 K C 1.824 178.335 176.600 -0.148 0.000 1.049 29 K CA 1.326 57.505 56.287 -0.180 0.000 0.931 29 K CB -0.015 32.355 32.500 -0.216 0.000 0.714 29 K HN 0.171 nan 8.250 nan 0.000 0.440 30 L N -0.336 120.780 121.223 -0.178 0.000 2.418 30 L HA 0.112 4.451 4.340 -0.002 0.000 0.218 30 L C 1.010 177.826 176.870 -0.090 0.000 1.125 30 L CA 0.557 55.320 54.840 -0.128 0.000 0.835 30 L CB 0.027 41.999 42.059 -0.145 0.000 0.953 30 L HN 0.635 nan 8.230 nan 0.000 0.454 31 G N 0.710 109.453 108.800 -0.096 0.000 2.171 31 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.238 31 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.238 31 G C -0.104 174.782 174.900 -0.024 0.000 1.039 31 G CA -0.052 45.018 45.100 -0.050 0.000 0.759 31 G HN 0.082 nan 8.290 nan 0.000 0.501 32 V N 0.865 120.753 119.914 -0.043 0.000 2.539 32 V HA 0.532 4.651 4.120 -0.002 0.000 0.292 32 V C 0.322 176.507 176.094 0.152 0.000 1.045 32 V CA -1.046 61.267 62.300 0.021 0.000 0.945 32 V CB 1.678 33.480 31.823 -0.035 0.000 0.993 32 V HN 0.395 nan 8.190 nan 0.000 0.464 33 N N 1.983 120.789 118.700 0.177 0.000 2.459 33 N HA 0.832 5.571 4.740 -0.002 0.000 0.288 33 N C 0.247 175.860 175.510 0.172 0.000 1.186 33 N CA 0.487 53.657 53.050 0.200 0.000 0.917 33 N CB 2.076 40.619 38.487 0.094 0.000 1.219 33 N HN 1.024 nan 8.380 nan 0.000 0.525 34 G N -0.575 108.199 108.800 -0.044 0.000 2.260 34 G HA2 0.057 4.016 3.960 -0.002 0.000 0.250 34 G HA3 0.057 4.016 3.960 -0.002 0.000 0.250 34 G C -2.045 172.398 174.900 -0.762 0.000 1.340 34 G CA -0.523 44.382 45.100 -0.326 0.000 1.056 34 G HN 0.588 nan 8.290 nan 0.000 0.471 35 W N -1.689 119.084 121.300 -0.879 0.000 3.025 35 W HA 0.809 5.468 4.660 -0.002 0.000 0.343 35 W C -1.535 174.683 176.519 -0.502 0.000 1.246 35 W CA -0.620 56.210 57.345 -0.857 0.000 1.178 35 W CB 1.105 30.328 29.460 -0.396 0.000 1.463 35 W HN 1.278 nan 8.180 nan 0.000 0.578 36 V N 2.089 122.119 119.914 0.193 0.000 3.012 36 V HA 0.837 4.956 4.120 -0.002 0.000 0.307 36 V C -1.083 175.212 176.094 0.335 0.000 1.166 36 V CA -0.865 61.604 62.300 0.282 0.000 0.974 36 V CB 2.297 34.331 31.823 0.351 0.000 1.040 36 V HN 0.868 nan 8.190 nan 0.000 0.428 37 R N 3.137 123.796 120.500 0.264 0.000 2.709 37 R HA 0.467 4.806 4.340 -0.002 0.000 0.270 37 R C -1.549 174.794 176.300 0.073 0.000 1.038 37 R CA -0.827 55.368 56.100 0.158 0.000 0.872 37 R CB 1.293 31.666 30.300 0.121 0.000 1.259 37 R HN 0.670 nan 8.270 nan 0.000 0.473 38 N N 1.005 119.728 118.700 0.038 0.000 2.518 38 N HA 0.354 5.092 4.740 -0.002 0.000 0.283 38 N C -0.730 174.775 175.510 -0.008 0.000 1.119 38 N CA -0.543 52.505 53.050 -0.004 0.000 0.983 38 N CB 1.157 39.649 38.487 0.009 0.000 1.139 38 N HN 0.223 nan 8.380 nan 0.000 0.465 39 L N 2.751 123.955 121.223 -0.032 0.000 2.330 39 L HA 0.413 4.752 4.340 -0.002 0.000 0.271 39 L C -1.234 175.627 176.870 -0.015 0.000 1.013 39 L CA -1.894 52.934 54.840 -0.019 0.000 0.816 39 L CB 1.953 43.998 42.059 -0.025 0.000 1.287 39 L HN 0.441 nan 8.230 nan 0.000 0.435 40 P HA -0.171 nan 4.420 nan 0.000 0.223 40 P C 0.382 177.687 177.300 0.008 0.000 1.144 40 P CA 1.058 64.159 63.100 0.002 0.000 0.783 40 P CB 0.030 31.732 31.700 0.004 0.000 0.771 41 D N -1.159 119.248 120.400 0.011 0.000 2.328 41 D HA 0.084 4.723 4.640 -0.002 0.000 0.226 41 D C 1.435 177.751 176.300 0.027 0.000 1.066 41 D CA 0.403 54.421 54.000 0.030 0.000 0.861 41 D CB -0.847 39.987 40.800 0.057 0.000 0.912 41 D HN 0.249 nan 8.370 nan 0.000 0.521 42 G N -0.011 108.788 108.800 -0.002 0.000 2.176 42 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.253 42 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.253 42 G C 0.450 175.309 174.900 -0.068 0.000 0.979 42 G CA 0.531 45.623 45.100 -0.014 0.000 0.641 42 G HN 0.830 nan 8.290 nan 0.000 0.530 43 S N -1.196 114.424 115.700 -0.133 0.000 2.738 43 S HA 0.834 5.303 4.470 -0.002 0.000 0.284 43 S C -0.073 174.346 174.600 -0.301 0.000 1.146 43 S CA -0.227 57.775 58.200 -0.330 0.000 0.997 43 S CB 2.628 65.419 63.200 -0.682 0.000 1.081 43 S HN 1.016 nan 8.310 nan 0.000 0.553 44 V N 0.834 120.500 119.914 -0.412 0.000 2.604 44 V HA 0.583 4.702 4.120 -0.002 0.000 0.305 44 V C -0.310 175.606 176.094 -0.298 0.000 1.043 44 V CA -0.622 61.479 62.300 -0.331 0.000 0.888 44 V CB 1.447 32.968 31.823 -0.503 0.000 0.995 44 V HN 0.998 nan 8.190 nan 0.000 0.429 45 E N 2.344 122.454 120.200 -0.151 0.000 2.238 45 E HA 0.820 5.168 4.350 -0.002 0.000 0.267 45 E C -0.942 175.535 176.600 -0.204 0.000 0.887 45 E CA -0.540 55.766 56.400 -0.156 0.000 0.769 45 E CB 2.120 31.855 29.700 0.059 0.000 1.187 45 E HN 0.928 nan 8.360 nan 0.000 0.416 46 A N 2.664 125.150 122.820 -0.556 0.000 2.606 46 A HA 0.607 4.926 4.320 -0.002 0.000 0.293 46 A C -1.677 175.285 177.584 -1.038 0.000 1.082 46 A CA -0.579 51.014 52.037 -0.740 0.000 0.685 46 A CB 1.899 20.742 19.000 -0.262 0.000 1.284 46 A HN 0.354 nan 8.150 nan 0.000 0.408 47 V N 1.699 120.884 119.914 -1.215 0.000 2.531 47 V HA 0.553 4.672 4.120 -0.002 0.000 0.301 47 V C -1.299 174.533 176.094 -0.437 0.000 1.034 47 V CA -0.404 61.379 62.300 -0.862 0.000 0.865 47 V CB 1.309 32.497 31.823 -1.057 0.000 0.995 47 V HN 0.692 nan 8.190 nan 0.000 0.424 48 L N 4.677 125.775 121.223 -0.208 0.000 2.362 48 L HA 0.659 4.998 4.340 -0.002 0.000 0.275 48 L C -0.195 176.677 176.870 0.004 0.000 0.998 48 L CA -0.232 54.599 54.840 -0.016 0.000 0.820 48 L CB 1.676 43.737 42.059 0.002 0.000 1.270 48 L HN 0.658 nan 8.230 nan 0.000 0.415 49 E N 1.066 121.298 120.200 0.053 0.000 2.275 49 E HA 0.738 5.087 4.350 -0.002 0.000 0.270 49 E C -0.534 176.111 176.600 0.076 0.000 0.882 49 E CA -0.408 56.032 56.400 0.066 0.000 0.758 49 E CB 2.395 32.125 29.700 0.049 0.000 1.195 49 E HN 0.761 nan 8.360 nan 0.000 0.419 50 G N 2.895 111.743 108.800 0.080 0.000 2.356 50 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.266 50 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.266 50 G C -1.440 173.498 174.900 0.064 0.000 1.312 50 G CA -0.958 44.179 45.100 0.063 0.000 0.922 50 G HN 0.475 nan 8.290 nan 0.000 0.480 51 D N 1.252 121.679 120.400 0.045 0.000 2.458 51 D HA 0.203 4.842 4.640 -0.002 0.000 0.243 51 D C 1.788 178.119 176.300 0.052 0.000 1.146 51 D CA 0.631 54.653 54.000 0.037 0.000 0.877 51 D CB 1.579 42.392 40.800 0.021 0.000 1.176 51 D HN 0.707 nan 8.370 nan 0.000 0.461 52 E N 2.008 122.236 120.200 0.046 0.000 2.147 52 E HA -0.318 4.030 4.350 -0.002 0.000 0.199 52 E C 1.231 177.866 176.600 0.058 0.000 1.005 52 E CA 1.352 57.785 56.400 0.055 0.000 0.810 52 E CB 0.037 29.726 29.700 -0.017 0.000 0.736 52 E HN 0.348 nan 8.360 nan 0.000 0.460 53 E N 0.384 120.603 120.200 0.032 0.000 2.077 53 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 53 E C 2.120 178.743 176.600 0.038 0.000 0.989 53 E CA 1.332 57.749 56.400 0.028 0.000 0.800 53 E CB 0.123 29.830 29.700 0.012 0.000 0.746 53 E HN 0.160 nan 8.360 nan 0.000 0.452 54 R N -0.281 120.239 120.500 0.033 0.000 2.073 54 R HA -0.005 4.333 4.340 -0.002 0.000 0.229 54 R C 2.389 178.713 176.300 0.040 0.000 1.120 54 R CA 0.896 57.009 56.100 0.021 0.000 0.967 54 R CB -1.039 29.264 30.300 0.006 0.000 0.862 54 R HN 0.179 nan 8.270 nan 0.000 0.436 55 V N 1.564 121.525 119.914 0.079 0.000 2.295 55 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 55 V C 2.160 178.342 176.094 0.145 0.000 1.049 55 V CA 1.764 64.132 62.300 0.114 0.000 1.024 55 V CB -0.444 31.493 31.823 0.190 0.000 0.648 55 V HN 0.339 nan 8.190 nan 0.000 0.447 56 E N 0.225 120.529 120.200 0.172 0.000 2.110 56 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 56 E C 2.323 179.000 176.600 0.129 0.000 0.988 56 E CA 1.239 57.746 56.400 0.179 0.000 0.804 56 E CB -0.325 29.463 29.700 0.148 0.000 0.745 56 E HN 0.605 nan 8.360 nan 0.000 0.458 57 A N 1.035 123.910 122.820 0.093 0.000 1.902 57 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 57 A C 2.125 179.783 177.584 0.124 0.000 1.181 57 A CA 0.995 53.082 52.037 0.083 0.000 0.623 57 A CB -0.421 18.603 19.000 0.041 0.000 0.818 57 A HN 0.214 nan 8.150 nan 0.000 0.443 58 L N -0.107 121.174 121.223 0.097 0.000 2.109 58 L HA -0.013 4.325 4.340 -0.002 0.000 0.207 58 L C 2.178 179.202 176.870 0.257 0.000 1.086 58 L CA 1.396 56.309 54.840 0.122 0.000 0.760 58 L CB -0.397 41.654 42.059 -0.013 0.000 0.910 58 L HN 0.434 nan 8.230 nan 0.000 0.437 59 I N -0.816 119.873 120.570 0.198 0.000 2.179 59 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 59 I C 2.443 178.759 176.117 0.331 0.000 1.088 59 I CA 1.310 62.747 61.300 0.229 0.000 1.357 59 I CB -1.108 37.006 38.000 0.189 0.000 1.051 59 I HN 0.400 nan 8.210 nan 0.000 0.409 60 G N 0.228 109.162 108.800 0.224 0.000 2.446 60 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.217 60 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.217 60 G C 1.428 176.445 174.900 0.195 0.000 1.168 60 G CA 0.691 45.873 45.100 0.137 0.000 0.771 60 G HN 0.548 nan 8.290 nan 0.000 0.551 61 W N 1.928 123.271 121.300 0.071 0.000 2.338 61 W HA -0.019 4.641 4.660 -0.000 0.000 0.304 61 W C 2.629 179.189 176.519 0.069 0.000 1.212 61 W CA 2.270 59.634 57.345 0.033 0.000 1.264 61 W CB -0.228 29.215 29.460 -0.029 0.000 1.142 61 W HN 0.243 nan 8.180 nan 0.000 0.512 62 A N -0.756 122.117 122.820 0.087 0.000 2.131 62 A HA -0.233 4.086 4.320 -0.002 0.000 0.220 62 A C 1.327 178.814 177.584 -0.161 0.000 1.158 62 A CA 1.980 53.967 52.037 -0.083 0.000 0.665 62 A CB -1.141 17.992 19.000 0.223 0.000 0.795 62 A HN 0.585 nan 8.150 nan 0.000 0.460 63 H N -2.364 116.605 119.070 -0.167 0.000 2.548 63 H HA 0.098 4.653 4.556 -0.003 0.000 0.268 63 H C 2.053 177.268 175.328 -0.189 0.000 0.975 63 H CA 1.431 57.414 56.048 -0.109 0.000 1.195 63 H CB 0.272 30.002 29.762 -0.055 0.000 1.397 63 H HN 0.570 nan 8.280 nan 0.000 0.572 64 Q N -0.014 119.613 119.800 -0.287 0.000 2.389 64 Q HA 0.242 4.580 4.340 -0.002 0.000 0.201 64 Q C 0.920 176.578 176.000 -0.571 0.000 0.956 64 Q CA 0.925 56.515 55.803 -0.355 0.000 0.871 64 Q CB 0.312 28.838 28.738 -0.354 0.000 0.990 64 Q HN 0.404 nan 8.270 nan 0.000 0.554 65 G N 0.876 108.931 108.800 -1.242 0.000 2.804 65 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.230 65 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.230 65 G C -2.338 172.166 174.900 -0.659 0.000 1.386 65 G CA -0.305 43.911 45.100 -1.472 0.000 0.875 65 G HN 0.403 nan 8.290 nan 0.000 0.557 66 P HA 0.194 nan 4.420 nan 0.000 0.270 66 P C -1.813 175.438 177.300 -0.081 0.000 1.223 66 P CA -0.610 62.446 63.100 -0.073 0.000 0.785 66 P CB 0.245 31.946 31.700 0.001 0.000 0.923 67 P HA -0.191 nan 4.420 nan 0.000 0.222 67 P C 1.594 178.888 177.300 -0.011 0.000 1.157 67 P CA 1.575 64.668 63.100 -0.010 0.000 0.905 67 P CB -0.123 31.584 31.700 0.012 0.000 0.792 68 L N -2.524 118.701 121.223 0.004 0.000 2.552 68 L HA 0.113 4.452 4.340 -0.002 0.000 0.227 68 L C 1.152 178.039 176.870 0.028 0.000 1.146 68 L CA 0.357 55.207 54.840 0.017 0.000 0.858 68 L CB -1.761 40.315 42.059 0.028 0.000 0.969 68 L HN -0.095 nan 8.230 nan 0.000 0.451 69 A N 0.627 123.458 122.820 0.017 0.000 2.407 69 A HA 0.306 4.624 4.320 -0.002 0.000 0.248 69 A C 0.599 178.205 177.584 0.037 0.000 1.082 69 A CA -0.095 51.981 52.037 0.064 0.000 0.785 69 A CB 0.161 19.192 19.000 0.051 0.000 1.020 69 A HN 0.326 nan 8.150 nan 0.000 0.489 70 R N 2.534 123.072 120.500 0.064 0.000 2.607 70 R HA 0.436 4.775 4.340 -0.002 0.000 0.278 70 R C -1.705 174.623 176.300 0.046 0.000 1.637 70 R CA -0.290 55.833 56.100 0.037 0.000 1.325 70 R CB 0.915 31.233 30.300 0.031 0.000 1.211 70 R HN 0.529 nan 8.270 nan 0.000 0.565 71 V N 3.498 123.437 119.914 0.041 0.000 2.488 71 V HA 0.094 4.213 4.120 -0.002 0.000 0.277 71 V C 1.423 177.531 176.094 0.023 0.000 1.046 71 V CA 0.208 62.523 62.300 0.025 0.000 0.986 71 V CB 1.320 33.141 31.823 -0.005 0.000 0.989 71 V HN 0.853 nan 8.190 nan 0.000 0.475 72 T N 2.024 116.598 114.554 0.033 0.000 3.014 72 T HA 0.247 4.595 4.350 -0.002 0.000 0.250 72 T C 0.600 175.323 174.700 0.039 0.000 1.060 72 T CA -0.078 62.044 62.100 0.036 0.000 1.040 72 T CB 0.308 69.195 68.868 0.032 0.000 0.971 72 T HN 0.575 nan 8.240 nan 0.000 0.497 73 R N -0.094 120.434 120.500 0.047 0.000 2.634 73 R HA 0.581 4.919 4.340 -0.002 0.000 0.263 73 R C -2.619 173.709 176.300 0.047 0.000 1.060 73 R CA -0.611 55.521 56.100 0.053 0.000 0.898 73 R CB 1.965 32.286 30.300 0.035 0.000 1.253 73 R HN 0.076 nan 8.270 nan 0.000 0.461 74 V N 2.724 122.638 119.914 0.002 0.000 2.577 74 V HA 0.413 4.532 4.120 -0.002 0.000 0.303 74 V C -0.881 175.236 176.094 0.039 0.000 1.042 74 V CA -0.776 61.489 62.300 -0.059 0.000 0.872 74 V CB 1.953 33.582 31.823 -0.323 0.000 0.998 74 V HN 0.776 nan 8.190 nan 0.000 0.423 75 E N 3.085 123.318 120.200 0.056 0.000 2.158 75 E HA 0.658 5.006 4.350 -0.002 0.000 0.271 75 E C -1.279 175.316 176.600 -0.008 0.000 0.911 75 E CA -0.543 55.894 56.400 0.060 0.000 0.767 75 E CB 2.588 32.362 29.700 0.122 0.000 1.120 75 E HN 0.436 nan 8.360 nan 0.000 0.405 76 V N 3.294 123.184 119.914 -0.040 0.000 2.667 76 V HA 0.413 4.532 4.120 -0.002 0.000 0.308 76 V C -0.222 175.766 176.094 -0.177 0.000 1.048 76 V CA -0.794 61.396 62.300 -0.184 0.000 0.928 76 V CB 1.855 33.496 31.823 -0.304 0.000 1.004 76 V HN 0.567 nan 8.190 nan 0.000 0.444 77 K N 3.088 123.336 120.400 -0.254 0.000 2.578 77 K HA 0.357 4.676 4.320 -0.002 0.000 0.250 77 K C -1.723 174.738 176.600 -0.230 0.000 0.955 77 K CA -0.430 55.776 56.287 -0.135 0.000 0.825 77 K CB 1.912 34.394 32.500 -0.030 0.000 1.151 77 K HN 0.615 nan 8.250 nan 0.000 0.432 78 W N 2.558 123.887 121.300 0.049 0.000 2.316 78 W HA 0.234 4.892 4.660 -0.003 0.000 0.311 78 W C 0.512 177.051 176.519 0.033 0.000 1.217 78 W CA -0.174 57.195 57.345 0.040 0.000 1.199 78 W CB 0.840 30.318 29.460 0.031 0.000 1.202 78 W HN 0.450 nan 8.180 nan 0.000 0.528 79 E N 0.460 120.800 120.200 0.233 0.000 2.450 79 E HA 0.192 4.541 4.350 -0.002 0.000 0.272 79 E C -1.254 175.430 176.600 0.140 0.000 0.967 79 E CA -1.371 55.116 56.400 0.145 0.000 0.818 79 E CB 1.361 31.112 29.700 0.084 0.000 1.401 79 E HN 0.348 nan 8.360 nan 0.000 0.450 80 Q N 1.606 121.464 119.800 0.096 0.000 2.296 80 Q HA 0.214 4.553 4.340 -0.002 0.000 0.262 80 Q C -2.308 173.738 176.000 0.076 0.000 0.981 80 Q CA -1.797 54.054 55.803 0.080 0.000 0.905 80 Q CB 0.472 29.245 28.738 0.058 0.000 1.186 80 Q HN 0.090 nan 8.270 nan 0.000 0.399 81 P HA -0.077 nan 4.420 nan 0.000 0.266 81 P C -0.688 176.646 177.300 0.057 0.000 1.193 81 P CA 0.522 63.663 63.100 0.068 0.000 0.770 81 P CB 0.494 32.232 31.700 0.063 0.000 0.836 82 K N 1.452 121.886 120.400 0.057 0.000 2.402 82 K HA 0.273 4.591 4.320 -0.002 0.000 0.204 82 K C 0.853 177.481 176.600 0.047 0.000 1.056 82 K CA 0.373 56.691 56.287 0.053 0.000 1.069 82 K CB 0.509 33.047 32.500 0.063 0.000 0.888 82 K HN 0.766 nan 8.250 nan 0.000 0.546 83 G N 2.250 111.078 108.800 0.046 0.000 2.140 83 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.211 83 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.211 83 G C -0.336 174.590 174.900 0.043 0.000 1.013 83 G CA -0.395 44.729 45.100 0.041 0.000 0.705 83 G HN 0.156 nan 8.290 nan 0.000 0.508 84 E N 0.171 120.401 120.200 0.051 0.000 2.467 84 E HA 0.215 4.564 4.350 -0.002 0.000 0.264 84 E C 0.364 176.992 176.600 0.046 0.000 1.020 84 E CA 0.562 56.994 56.400 0.053 0.000 0.945 84 E CB 0.946 30.677 29.700 0.051 0.000 0.942 84 E HN 0.494 nan 8.360 nan 0.000 0.449 85 K N 0.874 121.299 120.400 0.042 0.000 2.578 85 K HA 0.423 4.741 4.320 -0.002 0.000 0.250 85 K C -0.480 176.146 176.600 0.042 0.000 0.955 85 K CA 0.078 56.389 56.287 0.039 0.000 0.825 85 K CB 1.152 33.670 32.500 0.030 0.000 1.151 85 K HN 0.694 nan 8.250 nan 0.000 0.432 86 G N 2.881 111.716 108.800 0.058 0.000 2.733 86 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.686 86 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.686 86 G C -1.462 173.502 174.900 0.107 0.000 1.373 86 G CA -0.711 44.434 45.100 0.075 0.000 0.838 86 G HN 0.487 nan 8.290 nan 0.000 0.588 87 F N 2.697 122.643 119.950 -0.007 0.000 2.426 87 F HA 0.748 5.274 4.527 -0.002 0.000 0.348 87 F C 0.960 176.770 175.800 0.017 0.000 1.124 87 F CA -0.778 57.221 58.000 -0.002 0.000 1.008 87 F CB 1.060 40.027 39.000 -0.055 0.000 1.139 87 F HN 0.763 nan 8.300 nan 0.000 0.452 88 R N 5.843 126.209 120.500 -0.223 0.000 2.854 88 R HA 0.693 5.032 4.340 -0.002 0.000 0.271 88 R C -1.589 174.696 176.300 -0.025 0.000 0.996 88 R CA -0.934 55.139 56.100 -0.045 0.000 0.961 88 R CB 1.887 32.167 30.300 -0.033 0.000 1.182 88 R HN 0.611 nan 8.270 nan 0.000 0.479 89 I N 3.058 123.670 120.570 0.069 0.000 2.304 89 I HA 0.224 4.393 4.170 -0.002 0.000 0.291 89 I C 0.527 176.672 176.117 0.047 0.000 1.018 89 I CA -0.907 60.458 61.300 0.108 0.000 1.260 89 I CB 1.502 39.591 38.000 0.147 0.000 1.390 89 I HN 0.520 nan 8.210 nan 0.000 0.475 90 V N 3.577 123.506 119.914 0.025 0.000 3.284 90 V HA 0.947 5.066 4.120 -0.002 0.000 0.309 90 V C 0.145 176.203 176.094 -0.060 0.000 1.190 90 V CA -0.611 61.646 62.300 -0.072 0.000 1.038 90 V CB 1.590 33.265 31.823 -0.246 0.000 1.198 90 V HN 0.707 nan 8.190 nan 0.000 0.465 91 A N 0.000 122.756 122.820 -0.106 0.000 2.254 91 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 91 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 91 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486