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 1waa_1_F DATA FIRST_RESID -3 DATA SEQUENCE GAMALIEVEK PLYGVEVFVG ETAHFEIELS EPDVHGQWKL KGQPLAASPD DATA SEQUENCE CEIIEDGKKH ILILHNCQLG MTGEVSFQAA QTKSAANLKV KEL 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.898 174.900 -0.004 0.000 0.946 -3 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 -2 A N 0.155 122.973 122.820 -0.005 0.000 2.887 -2 A HA 0.338 4.658 4.320 0.000 0.000 0.558 -2 A C -0.453 177.128 177.584 -0.005 0.000 0.649 -2 A CA 0.255 52.289 52.037 -0.005 0.000 0.469 -2 A CB -1.882 17.116 19.000 -0.004 0.000 3.149 -2 A HN 0.689 nan 8.150 nan 0.000 0.476 -1 M N 1.244 120.840 119.600 -0.006 0.000 2.456 -1 M HA 0.695 5.175 4.480 0.000 0.000 0.324 -1 M C 0.640 176.937 176.300 -0.006 0.000 1.124 -1 M CA -0.056 55.240 55.300 -0.006 0.000 0.959 -1 M CB 1.689 34.285 32.600 -0.008 0.000 1.692 -1 M HN 1.555 nan 8.290 nan 0.000 0.444 0 A N 3.516 126.333 122.820 -0.004 0.000 2.462 0 A HA 0.491 4.811 4.320 0.000 0.000 0.243 0 A C 0.172 177.753 177.584 -0.005 0.000 1.076 0 A CA -0.369 51.666 52.037 -0.003 0.000 0.773 0 A CB 0.110 19.110 19.000 -0.000 0.000 1.010 0 A HN 0.888 nan 8.150 nan 0.000 0.493 1 L N 2.121 123.341 121.223 -0.006 0.000 2.467 1 L HA 0.099 4.439 4.340 0.000 0.000 0.270 1 L C 0.228 177.096 176.870 -0.004 0.000 1.205 1 L CA -0.642 54.193 54.840 -0.009 0.000 0.828 1 L CB 0.127 42.179 42.059 -0.011 0.000 1.101 1 L HN 0.490 nan 8.230 nan 0.000 0.479 2 I N 1.736 122.303 120.570 -0.005 0.000 2.588 2 I HA 0.122 4.292 4.170 0.000 0.000 0.283 2 I C 0.407 176.529 176.117 0.007 0.000 1.119 2 I CA 0.316 61.619 61.300 0.005 0.000 1.419 2 I CB 0.435 38.438 38.000 0.006 0.000 1.394 2 I HN 0.673 nan 8.210 nan 0.000 0.562 3 E N 3.744 123.954 120.200 0.017 0.000 2.378 3 E HA 0.538 4.888 4.350 0.000 0.000 0.265 3 E C -1.271 175.347 176.600 0.029 0.000 0.932 3 E CA -0.935 55.475 56.400 0.017 0.000 0.795 3 E CB 2.547 32.255 29.700 0.014 0.000 1.296 3 E HN 0.226 nan 8.360 nan 0.000 0.438 4 V N 2.188 122.119 119.914 0.028 0.000 2.364 4 V HA 0.073 4.193 4.120 0.000 0.000 0.272 4 V C 0.674 176.789 176.094 0.035 0.000 1.036 4 V CA 0.131 62.451 62.300 0.034 0.000 0.880 4 V CB 0.983 32.826 31.823 0.033 0.000 0.991 4 V HN 0.711 nan 8.190 nan 0.000 0.460 5 E N 3.055 123.278 120.200 0.039 0.000 2.140 5 E HA 0.109 4.459 4.350 0.000 0.000 0.191 5 E C 0.051 176.683 176.600 0.054 0.000 0.973 5 E CA 0.604 57.028 56.400 0.040 0.000 0.829 5 E CB 0.402 30.124 29.700 0.037 0.000 0.781 5 E HN 0.551 nan 8.360 nan 0.000 0.466 6 K N 1.510 121.950 120.400 0.066 0.000 2.637 6 K HA 0.296 4.616 4.320 0.000 0.000 0.248 6 K C -2.748 173.929 176.600 0.128 0.000 0.971 6 K CA -1.833 54.519 56.287 0.108 0.000 0.858 6 K CB 2.391 34.951 32.500 0.100 0.000 1.170 6 K HN -0.079 nan 8.250 nan 0.000 0.443 7 P HA 0.091 nan 4.420 nan 0.000 0.274 7 P C -0.217 177.223 177.300 0.232 0.000 1.246 7 P CA -0.781 62.392 63.100 0.121 0.000 0.795 7 P CB 0.596 32.317 31.700 0.035 0.000 1.006 8 L N 1.595 122.940 121.223 0.204 0.000 2.514 8 L HA 0.015 4.355 4.340 0.000 0.000 0.280 8 L C 0.361 177.430 176.870 0.331 0.000 1.223 8 L CA 0.276 55.312 54.840 0.327 0.000 0.864 8 L CB -1.473 40.762 42.059 0.294 0.000 1.118 8 L HN 0.330 nan 8.230 nan 0.000 0.494 9 Y N 0.716 121.124 120.300 0.180 0.000 2.496 9 Y HA 0.539 5.089 4.550 0.000 0.000 0.331 9 Y C 1.038 177.031 175.900 0.154 0.000 1.140 9 Y CA -0.779 57.392 58.100 0.119 0.000 1.166 9 Y CB 1.459 39.950 38.460 0.051 0.000 1.249 9 Y HN 0.702 nan 8.280 nan 0.000 0.479 10 G N 0.719 109.654 108.800 0.225 0.000 2.544 10 G HA2 0.406 4.366 3.960 0.000 0.000 0.242 10 G HA3 0.406 4.366 3.960 0.000 0.000 0.242 10 G C -1.196 173.747 174.900 0.072 0.000 1.247 10 G CA -0.257 44.955 45.100 0.186 0.000 0.840 10 G HN 0.399 nan 8.290 nan 0.000 0.578 11 V N 1.517 121.434 119.914 0.004 0.000 2.709 11 V HA 0.481 4.601 4.120 0.000 0.000 0.308 11 V C -0.328 175.730 176.094 -0.061 0.000 1.062 11 V CA -0.800 61.409 62.300 -0.152 0.000 0.901 11 V CB 1.766 33.279 31.823 -0.517 0.000 1.003 11 V HN 1.014 nan 8.190 nan 0.000 0.425 12 E N 4.052 124.204 120.200 -0.080 0.000 2.210 12 E HA 0.824 5.174 4.350 0.000 0.000 0.266 12 E C -1.198 175.316 176.600 -0.143 0.000 0.883 12 E CA -0.796 55.543 56.400 -0.102 0.000 0.761 12 E CB 2.500 32.132 29.700 -0.114 0.000 1.156 12 E HN 0.572 nan 8.360 nan 0.000 0.412 13 V N -0.195 119.621 119.914 -0.163 0.000 3.049 13 V HA 0.592 4.712 4.120 0.000 0.000 0.309 13 V C -0.774 175.203 176.094 -0.195 0.000 1.148 13 V CA -1.201 61.021 62.300 -0.130 0.000 0.990 13 V CB 1.039 32.841 31.823 -0.036 0.000 1.039 13 V HN 0.671 nan 8.190 nan 0.000 0.430 14 F N 1.662 121.615 119.950 0.004 0.000 2.410 14 F HA 0.568 5.095 4.527 0.000 0.000 0.334 14 F C 0.959 176.764 175.800 0.008 0.000 1.134 14 F CA 0.142 58.146 58.000 0.007 0.000 1.227 14 F CB 1.426 40.430 39.000 0.007 0.000 1.194 14 F HN 0.710 nan 8.300 nan 0.000 0.571 15 V N 1.361 121.391 119.914 0.193 0.000 2.763 15 V HA 0.458 4.578 4.120 0.000 0.000 0.306 15 V C 0.788 176.946 176.094 0.106 0.000 1.059 15 V CA 0.278 62.644 62.300 0.110 0.000 1.138 15 V CB 0.303 32.175 31.823 0.082 0.000 0.940 15 V HN 1.255 nan 8.190 nan 0.000 0.489 16 G N 2.790 111.634 108.800 0.074 0.000 2.241 16 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 16 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 16 G C 0.132 175.073 174.900 0.069 0.000 0.998 16 G CA 0.385 45.522 45.100 0.062 0.000 0.621 16 G HN 0.977 nan 8.290 nan 0.000 0.519 17 E N 0.332 120.584 120.200 0.087 0.000 2.322 17 E HA 0.538 4.888 4.350 0.000 0.000 0.257 17 E C 0.249 176.878 176.600 0.048 0.000 1.155 17 E CA 0.164 56.615 56.400 0.085 0.000 0.936 17 E CB 0.985 30.757 29.700 0.120 0.000 1.130 17 E HN 0.221 nan 8.360 nan 0.000 0.465 18 T N -1.048 113.520 114.554 0.023 0.000 2.824 18 T HA 0.601 4.951 4.350 0.000 0.000 0.280 18 T C -0.769 173.768 174.700 -0.271 0.000 0.995 18 T CA -0.662 61.361 62.100 -0.128 0.000 1.009 18 T CB 1.097 69.895 68.868 -0.117 0.000 0.955 18 T HN 0.460 nan 8.240 nan 0.000 0.452 19 A N 3.722 126.331 122.820 -0.352 0.000 2.324 19 A HA 0.724 5.044 4.320 0.000 0.000 0.330 19 A C -0.982 176.269 177.584 -0.554 0.000 1.165 19 A CA -0.676 51.154 52.037 -0.346 0.000 0.813 19 A CB 0.451 19.360 19.000 -0.152 0.000 1.197 19 A HN 1.032 nan 8.150 nan 0.000 0.484 20 H N 0.059 118.952 119.070 -0.295 0.000 2.689 20 H HA 0.586 5.142 4.556 0.000 0.000 0.346 20 H C -1.409 173.707 175.328 -0.353 0.000 1.037 20 H CA -0.129 55.784 56.048 -0.225 0.000 1.234 20 H CB 1.369 31.033 29.762 -0.163 0.000 1.572 20 H HN 0.552 nan 8.280 nan 0.000 0.524 21 F N 0.822 120.761 119.950 -0.018 0.000 2.556 21 F HA 0.447 4.974 4.527 0.000 0.000 0.327 21 F C 0.114 175.973 175.800 0.099 0.000 1.059 21 F CA -0.694 57.336 58.000 0.049 0.000 0.953 21 F CB 2.041 41.079 39.000 0.064 0.000 1.227 21 F HN 0.442 nan 8.300 nan 0.000 0.478 22 E N 3.024 123.450 120.200 0.376 0.000 2.311 22 E HA 0.456 4.806 4.350 0.000 0.000 0.281 22 E C -1.977 174.765 176.600 0.237 0.000 0.905 22 E CA -0.460 56.093 56.400 0.255 0.000 0.778 22 E CB 2.623 32.388 29.700 0.108 0.000 1.240 22 E HN 0.731 nan 8.360 nan 0.000 0.410 23 I N 2.922 123.581 120.570 0.149 0.000 2.647 23 I HA 0.419 4.589 4.170 0.000 0.000 0.295 23 I C -1.443 174.671 176.117 -0.005 0.000 1.078 23 I CA -0.677 60.631 61.300 0.013 0.000 1.048 23 I CB 2.069 39.943 38.000 -0.211 0.000 1.239 23 I HN 0.595 nan 8.210 nan 0.000 0.421 24 E N 7.014 127.227 120.200 0.022 0.000 2.176 24 E HA 0.538 4.888 4.350 0.000 0.000 0.267 24 E C -1.652 174.973 176.600 0.042 0.000 0.893 24 E CA -0.504 55.919 56.400 0.039 0.000 0.761 24 E CB 1.453 31.177 29.700 0.041 0.000 1.133 24 E HN 0.547 nan 8.360 nan 0.000 0.409 25 L N 2.650 123.916 121.223 0.072 0.000 2.400 25 L HA 0.343 4.683 4.340 0.000 0.000 0.264 25 L C 1.388 178.294 176.870 0.061 0.000 1.061 25 L CA -0.523 54.362 54.840 0.076 0.000 0.799 25 L CB 1.390 43.523 42.059 0.123 0.000 1.240 25 L HN 0.754 nan 8.230 nan 0.000 0.461 26 S N -1.489 114.241 115.700 0.050 0.000 2.515 26 S HA 0.069 4.539 4.470 0.000 0.000 0.231 26 S C 0.353 174.975 174.600 0.036 0.000 0.987 26 S CA 0.252 58.474 58.200 0.036 0.000 0.936 26 S CB -0.156 63.060 63.200 0.027 0.000 0.766 26 S HN 0.599 nan 8.310 nan 0.000 0.528 27 E N 1.352 121.581 120.200 0.049 0.000 2.356 27 E HA 0.476 4.826 4.350 0.000 0.000 0.275 27 E C -3.115 173.522 176.600 0.062 0.000 0.904 27 E CA -2.325 54.100 56.400 0.042 0.000 0.757 27 E CB 1.881 31.599 29.700 0.030 0.000 1.232 27 E HN 0.118 nan 8.360 nan 0.000 0.442 28 P HA 0.217 nan 4.420 nan 0.000 0.276 28 P C -0.403 176.928 177.300 0.052 0.000 1.252 28 P CA -0.103 63.024 63.100 0.046 0.000 0.802 28 P CB 0.558 32.273 31.700 0.024 0.000 1.035 29 D N -2.408 118.033 120.400 0.068 0.000 2.981 29 D HA -0.103 4.537 4.640 0.000 0.000 0.223 29 D C -0.329 175.976 176.300 0.007 0.000 1.151 29 D CA 0.638 54.676 54.000 0.063 0.000 0.827 29 D CB -2.016 38.797 40.800 0.020 0.000 1.101 29 D HN 0.086 nan 8.370 nan 0.000 0.426 30 V N 0.664 120.652 119.914 0.123 0.000 2.481 30 V HA 0.235 4.355 4.120 0.000 0.000 0.286 30 V C 0.752 177.005 176.094 0.265 0.000 1.042 30 V CA -0.399 61.945 62.300 0.074 0.000 0.928 30 V CB 1.437 33.327 31.823 0.112 0.000 0.986 30 V HN 0.133 nan 8.190 nan 0.000 0.462 31 H N 2.176 121.320 119.070 0.125 0.000 2.527 31 H HA 0.636 5.192 4.556 0.000 0.000 0.321 31 H C 0.464 175.785 175.328 -0.011 0.000 1.087 31 H CA -0.091 56.029 56.048 0.119 0.000 1.337 31 H CB 1.610 31.413 29.762 0.068 0.000 1.440 31 H HN 0.857 nan 8.280 nan 0.000 0.490 32 G N 1.215 110.073 108.800 0.096 0.000 2.730 32 G HA2 0.378 4.338 3.960 0.000 0.000 0.289 32 G HA3 0.378 4.338 3.960 0.000 0.000 0.289 32 G C -1.638 173.079 174.900 -0.305 0.000 1.341 32 G CA -0.717 44.160 45.100 -0.371 0.000 0.932 32 G HN 0.588 nan 8.290 nan 0.000 0.481 33 Q N -0.610 118.815 119.800 -0.624 0.000 2.347 33 Q HA 0.486 4.826 4.340 0.000 0.000 0.271 33 Q C -1.793 173.973 176.000 -0.389 0.000 1.064 33 Q CA -0.838 54.788 55.803 -0.294 0.000 0.800 33 Q CB 2.206 30.826 28.738 -0.197 0.000 1.304 33 Q HN 0.542 nan 8.270 nan 0.000 0.438 34 W N 2.561 123.846 121.300 -0.024 0.000 2.512 34 W HA 0.549 5.209 4.660 0.000 0.000 0.335 34 W C -0.216 176.281 176.519 -0.036 0.000 1.088 34 W CA -0.444 56.918 57.345 0.027 0.000 1.236 34 W CB 1.385 30.901 29.460 0.093 0.000 1.307 34 W HN 0.384 nan 8.180 nan 0.000 0.567 35 K N 2.255 122.771 120.400 0.194 0.000 2.426 35 K HA 0.591 4.911 4.320 0.000 0.000 0.251 35 K C -1.560 175.074 176.600 0.057 0.000 0.941 35 K CA -1.145 55.191 56.287 0.082 0.000 0.808 35 K CB 2.565 35.073 32.500 0.014 0.000 1.265 35 K HN 0.352 nan 8.250 nan 0.000 0.432 36 L N 3.114 124.350 121.223 0.022 0.000 2.349 36 L HA 0.318 4.658 4.340 0.000 0.000 0.278 36 L C -0.689 176.178 176.870 -0.004 0.000 0.996 36 L CA -0.290 54.545 54.840 -0.007 0.000 0.825 36 L CB 0.925 42.976 42.059 -0.013 0.000 1.243 36 L HN 0.712 nan 8.230 nan 0.000 0.412 37 K N 3.786 124.181 120.400 -0.008 0.000 3.035 37 K HA -0.231 4.089 4.320 0.000 0.000 0.262 37 K C 0.822 177.419 176.600 -0.005 0.000 1.024 37 K CA 0.694 56.978 56.287 -0.005 0.000 0.748 37 K CB -1.539 30.960 32.500 -0.001 0.000 1.247 37 K HN 1.169 nan 8.250 nan 0.000 0.482 38 G N -0.480 108.315 108.800 -0.008 0.000 2.179 38 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 38 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 38 G C -0.101 174.794 174.900 -0.008 0.000 0.977 38 G CA 0.636 45.729 45.100 -0.011 0.000 0.641 38 G HN 0.381 nan 8.290 nan 0.000 0.533 39 Q N 0.864 120.663 119.800 -0.001 0.000 2.307 39 Q HA 0.589 4.929 4.340 0.000 0.000 0.262 39 Q C -2.406 173.601 176.000 0.012 0.000 0.961 39 Q CA -2.122 53.682 55.803 0.002 0.000 0.882 39 Q CB 1.811 30.551 28.738 0.003 0.000 1.264 39 Q HN 0.159 nan 8.270 nan 0.000 0.446 40 P HA -0.071 nan 4.420 nan 0.000 0.264 40 P C -0.987 176.336 177.300 0.038 0.000 1.183 40 P CA 0.440 63.555 63.100 0.024 0.000 0.763 40 P CB 0.423 32.130 31.700 0.011 0.000 0.807 41 L N 2.425 123.689 121.223 0.068 0.000 2.292 41 L HA 0.489 4.829 4.340 0.000 0.000 0.284 41 L C 0.716 177.615 176.870 0.048 0.000 1.065 41 L CA -0.627 54.246 54.840 0.055 0.000 0.806 41 L CB 0.921 43.017 42.059 0.061 0.000 1.175 41 L HN 0.357 nan 8.230 nan 0.000 0.431 42 A N 2.808 125.645 122.820 0.028 0.000 2.309 42 A HA 0.631 4.951 4.320 0.000 0.000 0.298 42 A C 0.622 178.216 177.584 0.018 0.000 1.165 42 A CA -0.228 51.823 52.037 0.024 0.000 0.821 42 A CB 1.034 20.045 19.000 0.017 0.000 1.102 42 A HN 0.848 nan 8.150 nan 0.000 0.500 43 A N 2.667 125.499 122.820 0.021 0.000 2.503 43 A HA 0.445 4.765 4.320 0.000 0.000 0.263 43 A C 1.266 178.860 177.584 0.016 0.000 1.360 43 A CA 0.423 52.470 52.037 0.016 0.000 0.969 43 A CB -1.453 17.563 19.000 0.026 0.000 1.000 43 A HN 1.771 nan 8.150 nan 0.000 0.530 44 S N 0.075 115.784 115.700 0.016 0.000 2.740 44 S HA -0.051 4.419 4.470 0.000 0.000 0.257 44 S C -1.151 173.469 174.600 0.033 0.000 1.436 44 S CA 0.559 58.771 58.200 0.021 0.000 1.000 44 S CB -0.509 62.703 63.200 0.020 0.000 0.855 44 S HN 0.264 nan 8.310 nan 0.000 0.525 45 P HA 0.036 nan 4.420 nan 0.000 0.220 45 P C 0.493 177.865 177.300 0.121 0.000 1.148 45 P CA 1.167 64.300 63.100 0.056 0.000 0.803 45 P CB -0.107 31.608 31.700 0.025 0.000 0.782 46 D N -2.164 118.296 120.400 0.100 0.000 2.349 46 D HA 0.017 4.657 4.640 0.000 0.000 0.215 46 D C -0.003 176.327 176.300 0.050 0.000 1.016 46 D CA 0.423 54.507 54.000 0.140 0.000 0.870 46 D CB -0.181 40.668 40.800 0.082 0.000 0.917 46 D HN 0.096 nan 8.370 nan 0.000 0.524 47 C N 1.636 120.945 119.300 0.016 0.000 2.654 47 C HA 0.371 4.831 4.460 0.000 0.000 0.315 47 C C -0.853 174.106 174.990 -0.051 0.000 1.054 47 C CA -0.613 58.374 59.018 -0.051 0.000 1.419 47 C CB -0.592 27.126 27.740 -0.037 0.000 1.889 47 C HN 0.007 nan 8.230 nan 0.000 0.447 48 E N 4.961 125.105 120.200 -0.093 0.000 2.158 48 E HA 0.545 4.895 4.350 0.000 0.000 0.271 48 E C -0.645 175.893 176.600 -0.103 0.000 0.911 48 E CA -0.566 55.799 56.400 -0.057 0.000 0.767 48 E CB 1.508 31.197 29.700 -0.019 0.000 1.120 48 E HN 0.510 nan 8.360 nan 0.000 0.405 49 I N 4.400 124.946 120.570 -0.041 0.000 2.362 49 I HA 0.418 4.588 4.170 0.000 0.000 0.289 49 I C -0.215 175.947 176.117 0.075 0.000 0.994 49 I CA -0.603 60.695 61.300 -0.004 0.000 1.158 49 I CB 0.749 38.810 38.000 0.103 0.000 1.315 49 I HN 0.505 nan 8.210 nan 0.000 0.451 50 I N 5.978 126.611 120.570 0.106 0.000 2.608 50 I HA 0.379 4.549 4.170 0.000 0.000 0.295 50 I C -0.699 175.481 176.117 0.106 0.000 1.049 50 I CA -0.414 60.938 61.300 0.086 0.000 1.063 50 I CB 2.386 40.410 38.000 0.039 0.000 1.248 50 I HN 0.474 nan 8.210 nan 0.000 0.424 51 E N 3.693 123.906 120.200 0.022 0.000 2.314 51 E HA 0.610 4.960 4.350 0.000 0.000 0.272 51 E C -1.570 174.969 176.600 -0.101 0.000 0.884 51 E CA -0.779 55.538 56.400 -0.138 0.000 0.753 51 E CB 2.193 31.805 29.700 -0.147 0.000 1.213 51 E HN 0.307 nan 8.360 nan 0.000 0.432 52 D N 1.817 122.132 120.400 -0.142 0.000 2.470 52 D HA 0.414 5.054 4.640 0.000 0.000 0.233 52 D C 0.585 176.842 176.300 -0.071 0.000 1.372 52 D CA 0.617 54.575 54.000 -0.069 0.000 0.994 52 D CB 0.744 41.520 40.800 -0.039 0.000 1.377 52 D HN 0.543 nan 8.370 nan 0.000 0.586 53 G N 4.839 113.612 108.800 -0.045 0.000 2.622 53 G HA2 -0.371 3.589 3.960 0.000 0.000 0.307 53 G HA3 -0.371 3.589 3.960 0.000 0.000 0.307 53 G C 0.913 175.798 174.900 -0.026 0.000 1.226 53 G CA 0.787 45.874 45.100 -0.021 0.000 0.997 53 G HN 0.626 nan 8.290 nan 0.000 0.551 54 K N 0.908 121.308 120.400 -0.000 0.000 2.487 54 K HA 0.178 4.498 4.320 0.000 0.000 0.192 54 K C 0.652 177.278 176.600 0.042 0.000 1.027 54 K CA 0.747 57.058 56.287 0.039 0.000 1.054 54 K CB 0.184 32.710 32.500 0.044 0.000 0.824 54 K HN 0.443 nan 8.250 nan 0.000 0.510 55 K N 1.387 121.766 120.400 -0.036 0.000 2.156 55 K HA 0.280 4.600 4.320 0.000 0.000 0.271 55 K C -1.133 175.374 176.600 -0.155 0.000 0.995 55 K CA -0.608 55.663 56.287 -0.027 0.000 0.890 55 K CB 1.139 33.629 32.500 -0.017 0.000 1.073 55 K HN 0.039 nan 8.250 nan 0.000 0.454 56 H N 1.135 120.195 119.070 -0.017 0.000 2.529 56 H HA 0.475 5.031 4.556 0.000 0.000 0.348 56 H C -0.830 174.645 175.328 0.245 0.000 1.079 56 H CA -0.487 55.600 56.048 0.066 0.000 1.198 56 H CB 1.231 30.839 29.762 -0.257 0.000 1.521 56 H HN 0.346 nan 8.280 nan 0.000 0.514 57 I N 2.897 123.688 120.570 0.369 0.000 2.608 57 I HA 0.240 4.410 4.170 0.000 0.000 0.295 57 I C -1.299 174.722 176.117 -0.160 0.000 1.049 57 I CA -0.962 60.440 61.300 0.169 0.000 1.063 57 I CB 2.242 40.284 38.000 0.071 0.000 1.248 57 I HN 0.263 nan 8.210 nan 0.000 0.424 58 L N 7.474 128.383 121.223 -0.523 0.000 2.349 58 L HA 0.636 4.976 4.340 0.000 0.000 0.278 58 L C -1.165 175.515 176.870 -0.317 0.000 0.996 58 L CA -0.105 54.261 54.840 -0.790 0.000 0.825 58 L CB 1.282 42.402 42.059 -1.564 0.000 1.243 58 L HN 0.379 nan 8.230 nan 0.000 0.412 59 I N 6.283 126.686 120.570 -0.279 0.000 2.378 59 I HA 0.380 4.550 4.170 0.000 0.000 0.291 59 I C -0.880 175.003 176.117 -0.390 0.000 0.992 59 I CA -0.558 60.548 61.300 -0.324 0.000 1.154 59 I CB 1.508 39.331 38.000 -0.294 0.000 1.315 59 I HN 0.456 nan 8.210 nan 0.000 0.448 60 L N 6.195 127.175 121.223 -0.404 0.000 2.318 60 L HA 0.446 4.786 4.340 0.000 0.000 0.277 60 L C -0.249 176.432 176.870 -0.316 0.000 1.008 60 L CA -0.670 54.005 54.840 -0.276 0.000 0.846 60 L CB 0.708 42.699 42.059 -0.112 0.000 1.220 60 L HN 0.529 nan 8.230 nan 0.000 0.423 61 H N 2.556 121.575 119.070 -0.086 0.000 2.505 61 H HA 0.138 4.694 4.556 0.000 0.000 0.355 61 H C 0.515 175.821 175.328 -0.036 0.000 1.179 61 H CA -0.295 55.713 56.048 -0.066 0.000 1.343 61 H CB 1.261 30.997 29.762 -0.043 0.000 1.501 61 H HN 0.574 nan 8.280 nan 0.000 0.569 62 N N 0.344 119.118 118.700 0.124 0.000 2.738 62 N HA -0.199 4.541 4.740 0.000 0.000 0.249 62 N C -0.989 174.549 175.510 0.047 0.000 1.047 62 N CA 0.142 53.234 53.050 0.071 0.000 0.707 62 N CB -1.594 36.929 38.487 0.061 0.000 0.937 62 N HN 0.476 nan 8.380 nan 0.000 0.545 63 C N 0.854 120.175 119.300 0.035 0.000 2.611 63 C HA 0.098 4.558 4.460 0.000 0.000 0.416 63 C C 0.835 175.845 174.990 0.033 0.000 1.366 63 C CA -0.222 58.811 59.018 0.025 0.000 1.761 63 C CB 0.247 27.997 27.740 0.017 0.000 2.619 63 C HN 0.358 nan 8.230 nan 0.000 0.606 64 Q N 1.456 121.272 119.800 0.027 0.000 2.359 64 Q HA 0.404 4.744 4.340 0.000 0.000 0.275 64 Q C 0.967 176.981 176.000 0.023 0.000 1.082 64 Q CA -0.748 55.071 55.803 0.027 0.000 0.849 64 Q CB 1.088 29.840 28.738 0.023 0.000 1.377 64 Q HN 0.666 nan 8.270 nan 0.000 0.452 65 L N 0.450 121.687 121.223 0.023 0.000 2.083 65 L HA -0.150 4.190 4.340 0.000 0.000 0.209 65 L C 1.851 178.730 176.870 0.015 0.000 1.083 65 L CA 1.637 56.488 54.840 0.019 0.000 0.752 65 L CB -0.502 41.569 42.059 0.020 0.000 0.899 65 L HN 0.879 nan 8.230 nan 0.000 0.433 66 G N -0.640 108.169 108.800 0.015 0.000 2.527 66 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 66 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 66 G C 1.478 176.385 174.900 0.013 0.000 1.117 66 G CA 0.465 45.572 45.100 0.013 0.000 0.759 66 G HN 0.319 nan 8.290 nan 0.000 0.556 67 M N 0.575 120.184 119.600 0.015 0.000 2.556 67 M HA 0.079 4.559 4.480 0.000 0.000 0.245 67 M C 0.662 176.976 176.300 0.022 0.000 1.128 67 M CA 0.149 55.459 55.300 0.017 0.000 1.069 67 M CB 0.244 32.856 32.600 0.020 0.000 1.469 67 M HN -0.126 nan 8.290 nan 0.000 0.494 68 T N 1.737 116.303 114.554 0.020 0.000 2.871 68 T HA 0.373 4.723 4.350 0.000 0.000 0.296 68 T C 0.485 175.198 174.700 0.021 0.000 0.998 68 T CA 0.704 62.818 62.100 0.023 0.000 1.162 68 T CB 0.207 69.083 68.868 0.013 0.000 0.947 68 T HN 0.655 nan 8.240 nan 0.000 0.536 69 G N 2.441 111.258 108.800 0.029 0.000 2.345 69 G HA2 0.254 4.214 3.960 0.000 0.000 0.285 69 G HA3 0.254 4.214 3.960 0.000 0.000 0.285 69 G C -1.532 173.381 174.900 0.022 0.000 1.297 69 G CA -0.970 44.142 45.100 0.020 0.000 0.875 69 G HN 0.706 nan 8.290 nan 0.000 0.506 70 E N -0.269 119.935 120.200 0.007 0.000 2.194 70 E HA 0.509 4.859 4.350 0.000 0.000 0.284 70 E C -0.426 176.152 176.600 -0.035 0.000 1.035 70 E CA -0.559 55.840 56.400 -0.000 0.000 0.836 70 E CB 1.305 31.005 29.700 0.000 0.000 1.070 70 E HN 0.341 nan 8.360 nan 0.000 0.401 71 V N 4.920 124.778 119.914 -0.092 0.000 2.406 71 V HA 0.252 4.372 4.120 0.000 0.000 0.272 71 V C 0.002 176.061 176.094 -0.057 0.000 1.043 71 V CA -0.247 61.939 62.300 -0.189 0.000 0.915 71 V CB 0.934 32.322 31.823 -0.725 0.000 0.988 71 V HN 0.772 nan 8.190 nan 0.000 0.466 72 S N 5.107 120.820 115.700 0.022 0.000 2.599 72 S HA 0.855 5.325 4.470 0.000 0.000 0.294 72 S C -1.089 173.518 174.600 0.013 0.000 1.094 72 S CA -0.699 57.512 58.200 0.017 0.000 0.931 72 S CB 2.313 65.498 63.200 -0.026 0.000 1.093 72 S HN 0.544 nan 8.310 nan 0.000 0.488 73 F N 0.776 120.546 119.950 -0.301 0.000 2.578 73 F HA 0.625 5.152 4.527 0.000 0.000 0.311 73 F C -0.898 174.661 175.800 -0.403 0.000 1.094 73 F CA -0.325 57.313 58.000 -0.603 0.000 0.923 73 F CB 1.831 40.171 39.000 -1.100 0.000 1.230 73 F HN 0.677 nan 8.300 nan 0.000 0.450 74 Q N 4.068 123.090 119.800 -1.298 0.000 2.289 74 Q HA 0.706 5.046 4.340 0.000 0.000 0.270 74 Q C -1.794 173.572 176.000 -1.057 0.000 1.038 74 Q CA -0.925 54.363 55.803 -0.857 0.000 0.812 74 Q CB 2.245 30.707 28.738 -0.459 0.000 1.300 74 Q HN 0.861 nan 8.270 nan 0.000 0.427 75 A N 2.166 124.607 122.820 -0.631 0.000 2.605 75 A HA 0.732 5.052 4.320 0.000 0.000 0.293 75 A C 0.340 177.815 177.584 -0.181 0.000 1.216 75 A CA 0.493 52.304 52.037 -0.375 0.000 0.742 75 A CB 0.447 19.324 19.000 -0.204 0.000 1.170 75 A HN 1.117 nan 8.150 nan 0.000 0.443 76 A N 1.496 124.222 122.820 -0.157 0.000 5.093 76 A HA -0.324 3.996 4.320 0.000 0.000 0.329 76 A C 1.647 179.173 177.584 -0.098 0.000 1.836 76 A CA 1.972 53.949 52.037 -0.101 0.000 0.707 76 A CB -1.461 17.500 19.000 -0.065 0.000 1.389 76 A HN 0.798 nan 8.150 nan 0.000 0.383 77 Q N 0.327 120.085 119.800 -0.070 0.000 2.212 77 Q HA 0.121 4.461 4.340 0.000 0.000 0.199 77 Q C 0.845 176.812 176.000 -0.056 0.000 0.950 77 Q CA 1.418 57.188 55.803 -0.055 0.000 0.863 77 Q CB -0.511 28.206 28.738 -0.035 0.000 0.944 77 Q HN 0.884 nan 8.270 nan 0.000 0.465 78 T N 2.254 116.776 114.554 -0.053 0.000 2.870 78 T HA 0.334 4.684 4.350 0.000 0.000 0.300 78 T C 0.190 174.854 174.700 -0.060 0.000 0.989 78 T CA -0.198 61.886 62.100 -0.028 0.000 1.139 78 T CB 0.739 69.617 68.868 0.016 0.000 0.920 78 T HN 0.025 nan 8.240 nan 0.000 0.537 79 K N 0.989 121.371 120.400 -0.029 0.000 2.557 79 K HA 0.658 4.978 4.320 0.000 0.000 0.261 79 K C -1.388 175.212 176.600 -0.001 0.000 0.932 79 K CA -0.603 55.658 56.287 -0.044 0.000 0.829 79 K CB 2.178 34.633 32.500 -0.076 0.000 1.358 79 K HN 0.514 nan 8.250 nan 0.000 0.430 80 S N 1.328 117.036 115.700 0.013 0.000 2.550 80 S HA 0.907 5.377 4.470 0.000 0.000 0.270 80 S C -1.955 172.660 174.600 0.026 0.000 1.145 80 S CA -0.101 58.116 58.200 0.028 0.000 0.852 80 S CB 1.423 64.654 63.200 0.053 0.000 1.119 80 S HN 1.136 nan 8.310 nan 0.000 0.465 81 A N 1.419 124.258 122.820 0.031 0.000 2.574 81 A HA 0.995 5.315 4.320 0.000 0.000 0.297 81 A C -0.869 176.750 177.584 0.059 0.000 1.062 81 A CA -0.111 51.947 52.037 0.034 0.000 0.686 81 A CB 1.319 20.324 19.000 0.008 0.000 1.285 81 A HN 1.748 nan 8.150 nan 0.000 0.403 82 A N 1.029 123.899 122.820 0.083 0.000 2.606 82 A HA 0.727 5.047 4.320 0.000 0.000 0.293 82 A C -0.888 176.787 177.584 0.151 0.000 1.082 82 A CA -0.616 51.507 52.037 0.143 0.000 0.685 82 A CB 1.029 20.201 19.000 0.286 0.000 1.284 82 A HN 0.914 nan 8.150 nan 0.000 0.408 83 N N 1.318 120.115 118.700 0.161 0.000 2.488 83 N HA 0.281 5.021 4.740 0.000 0.000 0.274 83 N C -1.065 174.592 175.510 0.245 0.000 1.111 83 N CA -0.179 52.956 53.050 0.142 0.000 0.974 83 N CB 0.617 39.155 38.487 0.085 0.000 1.089 83 N HN 0.642 nan 8.380 nan 0.000 0.465 84 L N 3.595 124.952 121.223 0.223 0.000 2.272 84 L HA 0.331 4.671 4.340 0.000 0.000 0.289 84 L C -0.394 176.539 176.870 0.106 0.000 1.032 84 L CA -0.533 54.457 54.840 0.251 0.000 0.810 84 L CB 0.886 43.104 42.059 0.265 0.000 1.205 84 L HN 0.579 nan 8.230 nan 0.000 0.422 85 K N 4.561 124.994 120.400 0.056 0.000 2.394 85 K HA 0.487 4.807 4.320 0.000 0.000 0.260 85 K C -1.565 175.013 176.600 -0.036 0.000 0.967 85 K CA -0.593 55.694 56.287 0.001 0.000 0.855 85 K CB 1.719 34.205 32.500 -0.023 0.000 1.101 85 K HN 0.424 nan 8.250 nan 0.000 0.433 86 V N 5.229 125.125 119.914 -0.030 0.000 2.370 86 V HA 0.317 4.437 4.120 0.000 0.000 0.279 86 V C -0.366 175.686 176.094 -0.069 0.000 1.029 86 V CA -0.694 61.579 62.300 -0.045 0.000 0.870 86 V CB 1.129 32.950 31.823 -0.003 0.000 0.984 86 V HN 0.762 nan 8.190 nan 0.000 0.451 87 K N 3.313 123.627 120.400 -0.144 0.000 2.156 87 K HA 0.607 4.927 4.320 0.000 0.000 0.250 87 K C -0.539 176.076 176.600 0.025 0.000 0.955 87 K CA -0.763 55.439 56.287 -0.142 0.000 0.855 87 K CB 2.228 34.491 32.500 -0.395 0.000 1.101 87 K HN 0.612 nan 8.250 nan 0.000 0.434 88 E N 1.870 122.123 120.200 0.089 0.000 2.197 88 E HA 0.154 4.504 4.350 0.000 0.000 0.281 88 E C -0.467 176.291 176.600 0.264 0.000 0.995 88 E CA -0.588 55.910 56.400 0.164 0.000 0.808 88 E CB 0.948 30.702 29.700 0.090 0.000 1.093 88 E HN 0.301 nan 8.360 nan 0.000 0.394 89 L N 0.000 121.401 121.223 0.297 0.000 2.949 89 L HA 0.000 4.340 4.340 0.000 0.000 0.249 89 L CA 0.000 54.950 54.840 0.183 0.000 0.813 89 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502