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 3d82_1_E DATA FIRST_RESID 0 DATA SEQUENCE GXQTKVINFN DKFSLFNQHW SPRVIAEXND YQFKLVKVEG EFVWHEHADT DATA SEQUENCE DEVFIVXEGT LQIAFRDQNI TLQAGEXYVI PKGVEHKPXA KEECKIXIIE DATA SEQUENCE PR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.887 174.900 -0.022 0.000 0.946 0 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 3 T N -0.800 113.732 114.554 -0.036 0.000 2.849 3 T HA -0.077 4.273 4.350 0.000 0.000 0.270 3 T C 1.253 175.926 174.700 -0.044 0.000 1.066 3 T CA 1.480 63.558 62.100 -0.036 0.000 1.130 3 T CB -0.132 68.720 68.868 -0.027 0.000 0.864 3 T HN 0.277 nan 8.240 nan 0.000 0.481 4 K N 0.774 121.144 120.400 -0.049 0.000 2.417 4 K HA 0.302 4.622 4.320 0.000 0.000 0.196 4 K C -0.206 176.343 176.600 -0.084 0.000 1.023 4 K CA -0.241 56.010 56.287 -0.060 0.000 1.122 4 K CB 0.449 32.918 32.500 -0.052 0.000 0.850 4 K HN 0.237 nan 8.250 nan 0.000 0.521 5 V N 2.614 122.476 119.914 -0.087 0.000 2.470 5 V HA 0.065 4.185 4.120 0.000 0.000 0.276 5 V C 0.064 176.073 176.094 -0.142 0.000 1.040 5 V CA -0.112 62.118 62.300 -0.117 0.000 1.008 5 V CB 0.301 32.063 31.823 -0.102 0.000 0.990 5 V HN 0.117 nan 8.190 nan 0.000 0.477 6 I N 5.695 126.144 120.570 -0.203 0.000 2.315 6 I HA 0.302 4.472 4.170 0.000 0.000 0.291 6 I C 0.439 176.324 176.117 -0.386 0.000 1.006 6 I CA 0.187 61.342 61.300 -0.242 0.000 1.265 6 I CB 0.889 38.747 38.000 -0.236 0.000 1.387 6 I HN 0.521 nan 8.210 nan 0.000 0.475 7 N N 5.997 124.533 118.700 -0.273 0.000 2.437 7 N HA 0.167 4.907 4.740 0.000 0.000 0.259 7 N C 0.638 176.048 175.510 -0.167 0.000 0.983 7 N CA -0.217 52.674 53.050 -0.264 0.000 0.937 7 N CB 0.765 39.182 38.487 -0.116 0.000 1.122 7 N HN 0.323 nan 8.380 nan 0.000 0.499 8 F N 2.707 122.667 119.950 0.016 0.000 2.095 8 F HA -0.140 4.387 4.527 0.000 0.000 0.298 8 F C 2.122 178.001 175.800 0.132 0.000 1.104 8 F CA 0.870 58.883 58.000 0.021 0.000 1.232 8 F CB -0.593 38.480 39.000 0.122 0.000 0.987 8 F HN 0.487 nan 8.300 nan 0.000 0.475 9 N N 0.420 119.329 118.700 0.348 0.000 2.120 9 N HA -0.161 4.579 4.740 0.000 0.000 0.188 9 N C 1.451 177.069 175.510 0.180 0.000 1.024 9 N CA 1.571 54.792 53.050 0.286 0.000 0.852 9 N CB -0.621 37.964 38.487 0.164 0.000 1.003 9 N HN 0.259 nan 8.380 nan 0.000 0.424 10 D N 0.882 121.341 120.400 0.099 0.000 2.117 10 D HA -0.095 4.545 4.640 0.000 0.000 0.197 10 D C 1.824 178.165 176.300 0.068 0.000 0.987 10 D CA 0.933 54.967 54.000 0.058 0.000 0.829 10 D CB -0.010 40.800 40.800 0.018 0.000 0.961 10 D HN 0.145 nan 8.370 nan 0.000 0.460 11 K N 0.242 120.677 120.400 0.058 0.000 2.057 11 K HA -0.062 4.258 4.320 0.000 0.000 0.206 11 K C 2.139 178.799 176.600 0.099 0.000 1.050 11 K CA 0.448 56.770 56.287 0.059 0.000 0.935 11 K CB -0.780 31.722 32.500 0.004 0.000 0.715 11 K HN 0.216 nan 8.250 nan 0.000 0.439 12 F N 2.010 122.003 119.950 0.072 0.000 2.216 12 F HA -0.181 4.346 4.527 0.000 0.000 0.300 12 F C 2.587 178.176 175.800 -0.351 0.000 1.085 12 F CA 1.513 59.378 58.000 -0.224 0.000 1.326 12 F CB -0.862 38.040 39.000 -0.164 0.000 1.027 12 F HN 0.075 nan 8.300 nan 0.000 0.497 13 S N -0.023 115.704 115.700 0.044 0.000 2.474 13 S HA -0.133 4.337 4.470 0.000 0.000 0.235 13 S C 1.830 176.427 174.600 -0.004 0.000 0.997 13 S CA 0.846 59.042 58.200 -0.007 0.000 0.949 13 S CB -0.877 62.338 63.200 0.025 0.000 0.766 13 S HN 0.459 nan 8.310 nan 0.000 0.517 14 L N 0.276 121.537 121.223 0.063 0.000 2.395 14 L HA 0.287 4.627 4.340 0.000 0.000 0.218 14 L C 0.385 177.402 176.870 0.246 0.000 1.130 14 L CA 0.164 55.096 54.840 0.153 0.000 0.826 14 L CB -0.379 41.800 42.059 0.200 0.000 0.941 14 L HN 0.543 nan 8.230 nan 0.000 0.451 15 F N -3.798 116.193 119.950 0.069 0.000 2.601 15 F HA 0.510 5.037 4.527 0.000 0.000 0.309 15 F C 0.238 176.085 175.800 0.079 0.000 1.089 15 F CA -1.172 56.866 58.000 0.064 0.000 0.940 15 F CB 0.638 39.675 39.000 0.063 0.000 1.273 15 F HN -0.300 nan 8.300 nan 0.000 0.450 16 N N 0.150 118.927 118.700 0.128 0.000 2.210 16 N HA 0.036 4.776 4.740 0.000 0.000 0.203 16 N C -0.133 175.429 175.510 0.087 0.000 1.175 16 N CA -0.009 53.059 53.050 0.030 0.000 0.894 16 N CB 0.223 38.700 38.487 -0.017 0.000 1.041 16 N HN 0.761 nan 8.380 nan 0.000 0.506 17 Q N 1.197 121.128 119.800 0.218 0.000 2.364 17 Q HA 0.067 4.407 4.340 0.000 0.000 0.267 17 Q C -0.608 175.568 176.000 0.293 0.000 0.999 17 Q CA 0.553 56.452 55.803 0.161 0.000 0.886 17 Q CB 0.289 29.128 28.738 0.169 0.000 1.243 17 Q HN 0.322 nan 8.270 nan 0.000 0.415 18 H N 2.112 121.253 119.070 0.119 0.000 2.488 18 H HA 0.149 4.705 4.556 0.000 0.000 0.347 18 H C -0.529 174.886 175.328 0.144 0.000 1.174 18 H CA -0.583 55.466 56.048 0.001 0.000 1.307 18 H CB 0.596 30.278 29.762 -0.133 0.000 1.517 18 H HN 0.865 nan 8.280 nan 0.000 0.554 19 W N 0.563 121.995 121.300 0.220 0.000 5.271 19 W HA -0.227 4.433 4.660 0.000 0.000 0.364 19 W C -0.482 176.089 176.519 0.086 0.000 1.342 19 W CA 0.116 57.531 57.345 0.116 0.000 0.899 19 W CB -1.850 27.723 29.460 0.189 0.000 2.450 19 W HN 0.231 nan 8.180 nan 0.000 1.508 20 S N -0.324 115.498 115.700 0.204 0.000 2.395 20 S HA 0.354 4.824 4.470 0.000 0.000 0.207 20 S C -1.996 172.570 174.600 -0.055 0.000 1.454 20 S CA -1.015 57.237 58.200 0.087 0.000 1.211 20 S CB 1.205 64.453 63.200 0.079 0.000 1.093 20 S HN -0.214 nan 8.310 nan 0.000 0.472 21 P HA 0.305 nan 4.420 nan 0.000 0.268 21 P C -0.348 176.824 177.300 -0.213 0.000 1.204 21 P CA -0.365 62.664 63.100 -0.119 0.000 0.768 21 P CB 0.468 32.127 31.700 -0.069 0.000 0.842 22 R N 2.361 122.671 120.500 -0.316 0.000 2.265 22 R HA 0.350 4.690 4.340 0.000 0.000 0.328 22 R C -0.950 175.256 176.300 -0.156 0.000 0.969 22 R CA -0.777 55.131 56.100 -0.320 0.000 0.832 22 R CB 0.534 30.498 30.300 -0.559 0.000 1.139 22 R HN 0.211 nan 8.270 nan 0.000 0.457 23 V N 6.358 126.217 119.914 -0.092 0.000 2.485 23 V HA 0.025 4.145 4.120 0.000 0.000 0.287 23 V C 1.535 177.624 176.094 -0.009 0.000 1.022 23 V CA 0.401 62.685 62.300 -0.026 0.000 1.067 23 V CB 0.251 32.069 31.823 -0.009 0.000 0.967 23 V HN 0.788 nan 8.190 nan 0.000 0.479 24 I N 2.194 122.785 120.570 0.035 0.000 4.035 24 I HA 0.737 4.908 4.170 0.000 0.000 0.321 24 I C 0.685 176.819 176.117 0.028 0.000 1.289 24 I CA 0.264 61.582 61.300 0.030 0.000 1.236 24 I CB 0.419 38.445 38.000 0.044 0.000 1.076 24 I HN 0.550 nan 8.210 nan 0.000 0.418 25 A N 0.644 123.511 122.820 0.079 0.000 2.608 25 A HA 0.730 5.050 4.320 0.000 0.000 0.292 25 A C -1.175 176.511 177.584 0.170 0.000 1.066 25 A CA -0.603 51.458 52.037 0.040 0.000 0.676 25 A CB 1.410 20.318 19.000 -0.153 0.000 1.277 25 A HN 0.242 nan 8.150 nan 0.000 0.413 29 D N -0.027 120.499 120.400 0.211 0.000 2.491 29 D HA 0.167 4.807 4.640 0.000 0.000 0.228 29 D C -0.508 175.816 176.300 0.039 0.000 1.183 29 D CA 0.142 54.206 54.000 0.107 0.000 0.827 29 D CB -0.306 40.519 40.800 0.041 0.000 0.989 29 D HN 0.246 nan 8.370 nan 0.000 0.494 30 Y N 0.487 120.798 120.300 0.018 0.000 2.528 30 Y HA 0.478 5.028 4.550 0.000 0.000 0.335 30 Y C 0.482 176.399 175.900 0.028 0.000 1.093 30 Y CA -0.792 57.298 58.100 -0.015 0.000 1.134 30 Y CB 1.691 40.121 38.460 -0.050 0.000 1.253 30 Y HN -0.199 nan 8.280 nan 0.000 0.478 31 Q N 1.286 121.146 119.800 0.099 0.000 2.377 31 Q HA 0.500 4.840 4.340 0.000 0.000 0.271 31 Q C -1.809 174.188 176.000 -0.004 0.000 1.077 31 Q CA -0.875 54.992 55.803 0.107 0.000 0.820 31 Q CB 2.368 31.122 28.738 0.026 0.000 1.347 31 Q HN 0.478 nan 8.270 nan 0.000 0.444 32 F N 1.530 121.491 119.950 0.018 0.000 2.411 32 F HA 0.438 4.965 4.527 0.000 0.000 0.352 32 F C -0.058 175.724 175.800 -0.030 0.000 1.123 32 F CA -0.536 57.466 58.000 0.002 0.000 1.044 32 F CB 1.231 40.254 39.000 0.039 0.000 1.135 32 F HN 0.131 nan 8.300 nan 0.000 0.461 33 K N 4.667 125.093 120.400 0.042 0.000 2.397 33 K HA 0.596 4.916 4.320 0.000 0.000 0.253 33 K C -1.175 175.402 176.600 -0.039 0.000 0.932 33 K CA -0.707 55.567 56.287 -0.022 0.000 0.795 33 K CB 2.524 34.980 32.500 -0.074 0.000 1.159 33 K HN 0.495 nan 8.250 nan 0.000 0.424 34 L N 3.118 124.304 121.223 -0.061 0.000 2.307 34 L HA 0.574 4.914 4.340 0.000 0.000 0.282 34 L C -0.493 176.449 176.870 0.121 0.000 1.051 34 L CA -1.073 53.751 54.840 -0.026 0.000 0.804 34 L CB 1.393 43.289 42.059 -0.270 0.000 1.197 34 L HN 0.318 nan 8.230 nan 0.000 0.431 35 V N 2.014 122.109 119.914 0.300 0.000 2.888 35 V HA 0.418 4.538 4.120 0.000 0.000 0.309 35 V C -0.590 175.690 176.094 0.311 0.000 1.114 35 V CA -1.066 61.389 62.300 0.259 0.000 0.940 35 V CB 2.169 34.020 31.823 0.046 0.000 1.021 35 V HN 0.629 nan 8.190 nan 0.000 0.426 36 K N 2.439 122.993 120.400 0.258 0.000 2.235 36 K HA 0.808 5.128 4.320 0.000 0.000 0.266 36 K C -0.836 175.475 176.600 -0.483 0.000 0.980 36 K CA -0.603 55.659 56.287 -0.042 0.000 0.849 36 K CB 2.153 34.728 32.500 0.125 0.000 1.098 36 K HN 0.729 nan 8.250 nan 0.000 0.445 37 V N -0.726 118.710 119.914 -0.796 0.000 2.962 37 V HA 0.680 4.800 4.120 0.000 0.000 0.313 37 V C -0.981 174.497 176.094 -1.027 0.000 1.099 37 V CA -0.698 60.796 62.300 -1.344 0.000 0.971 37 V CB 1.987 32.961 31.823 -1.415 0.000 1.028 37 V HN 0.930 nan 8.190 nan 0.000 0.430 38 E N 1.238 120.943 120.200 -0.826 0.000 2.378 38 E HA 0.559 4.910 4.350 0.000 0.000 0.283 38 E C -0.052 176.679 176.600 0.219 0.000 0.979 38 E CA 0.192 56.453 56.400 -0.232 0.000 0.795 38 E CB 1.872 31.451 29.700 -0.202 0.000 1.221 38 E HN 2.155 nan 8.360 nan 0.000 0.428 39 G N 2.607 111.530 108.800 0.206 0.000 2.553 39 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 39 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 39 G C -0.725 174.383 174.900 0.346 0.000 1.277 39 G CA 0.070 45.324 45.100 0.257 0.000 0.910 39 G HN 0.568 nan 8.290 nan 0.000 0.576 40 E N -0.691 119.640 120.200 0.219 0.000 2.207 40 E HA 0.621 4.971 4.350 0.000 0.000 0.270 40 E C -0.244 176.238 176.600 -0.196 0.000 0.927 40 E CA -0.734 55.705 56.400 0.065 0.000 0.799 40 E CB 2.017 31.696 29.700 -0.036 0.000 1.172 40 E HN 0.361 nan 8.360 nan 0.000 0.404 41 F N 1.897 121.530 119.950 -0.528 0.000 2.282 41 F HA 0.396 4.923 4.527 0.000 0.000 0.289 41 F C -0.131 175.368 175.800 -0.501 0.000 0.959 41 F CA -0.614 56.886 58.000 -0.833 0.000 1.129 41 F CB 0.421 38.982 39.000 -0.731 0.000 1.864 41 F HN 0.238 nan 8.300 nan 0.000 0.569 42 V N -1.857 117.498 119.914 -0.932 0.000 3.019 42 V HA 0.405 4.525 4.120 0.000 0.000 0.317 42 V C -1.407 174.492 176.094 -0.324 0.000 1.094 42 V CA -1.358 60.585 62.300 -0.595 0.000 1.000 42 V CB 1.193 32.624 31.823 -0.652 0.000 1.060 42 V HN 0.673 nan 8.190 nan 0.000 0.443 43 W N 3.670 124.890 121.300 -0.133 0.000 2.303 43 W HA 0.599 5.259 4.660 0.000 0.000 0.318 43 W C 0.550 177.056 176.519 -0.022 0.000 1.362 43 W CA 0.865 58.165 57.345 -0.075 0.000 1.234 43 W CB 0.160 29.566 29.460 -0.091 0.000 1.248 43 W HN 1.050 nan 8.180 nan 0.000 0.546 44 H N 0.724 119.760 119.070 -0.056 0.000 2.932 44 H HA 0.560 5.116 4.556 0.000 0.000 0.307 44 H C -1.320 173.904 175.328 -0.174 0.000 1.391 44 H CA -1.302 54.674 56.048 -0.120 0.000 1.130 44 H CB 1.233 30.895 29.762 -0.168 0.000 1.836 44 H HN 0.498 nan 8.280 nan 0.000 0.522 45 E N 0.037 120.089 120.200 -0.248 0.000 2.446 45 E HA 0.398 4.748 4.350 0.000 0.000 0.276 45 E C -1.436 174.996 176.600 -0.281 0.000 0.969 45 E CA -1.059 55.224 56.400 -0.195 0.000 0.800 45 E CB 2.396 32.109 29.700 0.022 0.000 1.341 45 E HN 0.581 nan 8.360 nan 0.000 0.460 46 H N 0.682 119.874 119.070 0.204 0.000 2.718 46 H HA 0.391 4.947 4.556 0.000 0.000 0.295 46 H C 0.085 175.486 175.328 0.121 0.000 1.051 46 H CA -0.160 55.989 56.048 0.168 0.000 1.260 46 H CB 1.659 31.527 29.762 0.176 0.000 1.403 46 H HN 0.768 nan 8.280 nan 0.000 0.488 47 A N 2.306 125.221 122.820 0.159 0.000 2.019 47 A HA -0.123 4.197 4.320 0.000 0.000 0.219 47 A C 1.196 178.843 177.584 0.104 0.000 1.164 47 A CA 1.327 53.431 52.037 0.112 0.000 0.644 47 A CB 0.161 19.208 19.000 0.078 0.000 0.805 47 A HN 0.525 nan 8.150 nan 0.000 0.449 48 D N -1.804 118.662 120.400 0.109 0.000 2.469 48 D HA 0.163 4.803 4.640 0.000 0.000 0.215 48 D C -0.002 176.340 176.300 0.069 0.000 1.154 48 D CA 0.522 54.568 54.000 0.075 0.000 0.832 48 D CB 0.759 41.590 40.800 0.053 0.000 1.008 48 D HN 0.291 nan 8.370 nan 0.000 0.506 49 T N 0.035 114.647 114.554 0.097 0.000 2.932 49 T HA 0.191 4.542 4.350 0.000 0.000 0.318 49 T C -1.586 173.169 174.700 0.091 0.000 1.265 49 T CA -0.693 61.447 62.100 0.067 0.000 1.036 49 T CB 1.935 70.802 68.868 -0.002 0.000 1.209 49 T HN -0.326 nan 8.240 nan 0.000 0.484 50 D N 2.276 122.720 120.400 0.072 0.000 2.357 50 D HA 0.354 4.994 4.640 0.000 0.000 0.242 50 D C 0.013 176.333 176.300 0.034 0.000 1.153 50 D CA 0.129 54.170 54.000 0.069 0.000 0.918 50 D CB 0.996 41.825 40.800 0.049 0.000 1.181 50 D HN 0.608 nan 8.370 nan 0.000 0.435 51 E N 0.233 120.459 120.200 0.044 0.000 2.272 51 E HA 0.447 4.797 4.350 0.000 0.000 0.269 51 E C -1.629 174.998 176.600 0.044 0.000 0.877 51 E CA -0.759 55.627 56.400 -0.023 0.000 0.755 51 E CB 1.694 31.371 29.700 -0.037 0.000 1.192 51 E HN 0.047 nan 8.360 nan 0.000 0.422 52 V N 4.713 124.590 119.914 -0.061 0.000 2.435 52 V HA 0.439 4.559 4.120 0.000 0.000 0.290 52 V C -0.862 175.166 176.094 -0.110 0.000 1.030 52 V CA -0.465 61.832 62.300 -0.006 0.000 0.881 52 V CB 0.995 32.782 31.823 -0.061 0.000 0.983 52 V HN 0.565 nan 8.190 nan 0.000 0.445 53 F N 5.016 124.997 119.950 0.052 0.000 2.444 53 F HA 0.630 5.157 4.527 0.000 0.000 0.342 53 F C 0.105 175.931 175.800 0.044 0.000 1.121 53 F CA -0.482 57.548 58.000 0.050 0.000 0.997 53 F CB 1.528 40.577 39.000 0.081 0.000 1.130 53 F HN 0.219 nan 8.300 nan 0.000 0.454 54 I N 4.535 125.188 120.570 0.138 0.000 2.389 54 I HA 0.398 4.568 4.170 0.000 0.000 0.288 54 I C -0.379 175.783 176.117 0.076 0.000 0.999 54 I CA -0.827 60.524 61.300 0.084 0.000 1.129 54 I CB 1.531 39.536 38.000 0.009 0.000 1.288 54 I HN 0.251 nan 8.210 nan 0.000 0.444 58 G N 1.298 110.034 108.800 -0.106 0.000 2.545 58 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 58 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 58 G C -0.881 173.976 174.900 -0.071 0.000 1.314 58 G CA -0.262 44.781 45.100 -0.096 0.000 0.906 58 G HN 0.599 nan 8.290 nan 0.000 0.563 59 T N 0.524 115.036 114.554 -0.069 0.000 2.937 59 T HA 0.566 4.916 4.350 0.000 0.000 0.297 59 T C -0.633 174.030 174.700 -0.061 0.000 0.991 59 T CA -0.244 61.824 62.100 -0.053 0.000 0.990 59 T CB 1.680 70.523 68.868 -0.042 0.000 0.991 59 T HN 1.022 nan 8.240 nan 0.000 0.440 60 L N 3.187 124.375 121.223 -0.059 0.000 2.325 60 L HA 0.609 4.949 4.340 0.000 0.000 0.278 60 L C -0.512 176.305 176.870 -0.089 0.000 1.023 60 L CA -0.179 54.617 54.840 -0.074 0.000 0.811 60 L CB 1.622 43.641 42.059 -0.067 0.000 1.249 60 L HN 0.593 nan 8.230 nan 0.000 0.431 61 Q N 4.317 124.055 119.800 -0.103 0.000 2.345 61 Q HA 0.636 4.976 4.340 0.000 0.000 0.268 61 Q C -1.443 174.429 176.000 -0.214 0.000 1.054 61 Q CA -0.667 55.058 55.803 -0.129 0.000 0.835 61 Q CB 2.812 31.496 28.738 -0.090 0.000 1.339 61 Q HN 0.569 nan 8.270 nan 0.000 0.447 62 I N 1.350 121.750 120.570 -0.283 0.000 2.447 62 I HA 0.464 4.634 4.170 0.000 0.000 0.287 62 I C -0.582 175.231 176.117 -0.507 0.000 1.023 62 I CA -0.836 60.178 61.300 -0.476 0.000 1.083 62 I CB 1.882 39.495 38.000 -0.644 0.000 1.245 62 I HN 0.558 nan 8.210 nan 0.000 0.434 63 A N 6.664 129.150 122.820 -0.557 0.000 2.328 63 A HA 0.785 5.105 4.320 0.000 0.000 0.284 63 A C -0.923 176.334 177.584 -0.545 0.000 1.160 63 A CA 0.074 51.879 52.037 -0.387 0.000 0.818 63 A CB 0.171 18.966 19.000 -0.342 0.000 1.087 63 A HN 0.565 nan 8.150 nan 0.000 0.504 64 F N 0.218 120.285 119.950 0.195 0.000 2.613 64 F HA 0.542 5.069 4.527 0.000 0.000 0.342 64 F C 1.629 177.649 175.800 0.366 0.000 1.066 64 F CA -0.865 57.328 58.000 0.321 0.000 1.002 64 F CB 1.314 40.405 39.000 0.152 0.000 1.319 64 F HN 0.754 nan 8.300 nan 0.000 0.495 65 R N 0.361 121.117 120.500 0.427 0.000 2.119 65 R HA -0.176 4.164 4.340 0.000 0.000 0.246 65 R C 0.314 176.689 176.300 0.126 0.000 1.146 65 R CA 2.453 58.636 56.100 0.139 0.000 0.962 65 R CB -0.191 30.154 30.300 0.074 0.000 0.863 65 R HN 0.674 nan 8.270 nan 0.000 0.442 66 D N -0.723 119.774 120.400 0.162 0.000 2.469 66 D HA 0.049 4.689 4.640 0.000 0.000 0.213 66 D C -0.278 176.095 176.300 0.122 0.000 1.135 66 D CA 0.174 54.239 54.000 0.108 0.000 0.834 66 D CB 0.777 41.616 40.800 0.065 0.000 1.009 66 D HN 0.456 nan 8.370 nan 0.000 0.507 67 Q N -0.214 119.699 119.800 0.189 0.000 2.578 67 Q HA 0.397 4.738 4.340 0.000 0.000 0.284 67 Q C -1.574 174.567 176.000 0.236 0.000 0.960 67 Q CA -0.931 54.972 55.803 0.167 0.000 0.809 67 Q CB 1.086 29.892 28.738 0.112 0.000 1.462 67 Q HN -0.307 nan 8.270 nan 0.000 0.392 68 N N 1.272 120.060 118.700 0.147 0.000 2.361 68 N HA 0.620 5.361 4.740 0.000 0.000 0.302 68 N C -0.696 174.861 175.510 0.079 0.000 1.074 68 N CA -0.543 52.567 53.050 0.101 0.000 0.850 68 N CB 1.798 40.305 38.487 0.034 0.000 1.228 68 N HN 0.691 nan 8.380 nan 0.000 0.491 69 I N -2.122 118.477 120.570 0.048 0.000 2.648 69 I HA 0.656 4.826 4.170 0.000 0.000 0.304 69 I C -0.575 175.502 176.117 -0.066 0.000 1.009 69 I CA -0.497 60.790 61.300 -0.021 0.000 1.114 69 I CB 2.118 40.053 38.000 -0.108 0.000 1.293 69 I HN 0.111 nan 8.210 nan 0.000 0.449 70 T N 6.097 120.622 114.554 -0.048 0.000 2.824 70 T HA 0.605 4.955 4.350 0.000 0.000 0.282 70 T C -0.419 174.261 174.700 -0.032 0.000 0.993 70 T CA -0.444 61.629 62.100 -0.045 0.000 0.967 70 T CB 1.442 70.296 68.868 -0.023 0.000 0.960 70 T HN 0.406 nan 8.240 nan 0.000 0.441 71 L N 3.453 124.653 121.223 -0.037 0.000 2.341 71 L HA 0.523 4.863 4.340 0.000 0.000 0.278 71 L C 0.001 176.867 176.870 -0.007 0.000 1.005 71 L CA -1.032 53.805 54.840 -0.005 0.000 0.818 71 L CB 1.732 43.794 42.059 0.006 0.000 1.259 71 L HN 0.395 nan 8.230 nan 0.000 0.418 72 Q N 1.502 121.304 119.800 0.005 0.000 2.194 72 Q HA 0.568 4.908 4.340 0.000 0.000 0.245 72 Q C -0.148 175.852 176.000 0.001 0.000 0.993 72 Q CA -0.819 54.982 55.803 -0.004 0.000 0.930 72 Q CB 1.774 30.511 28.738 -0.001 0.000 1.238 72 Q HN 0.694 nan 8.270 nan 0.000 0.486 73 A N -0.150 122.663 122.820 -0.010 0.000 2.546 73 A HA 0.392 4.712 4.320 0.000 0.000 0.243 73 A C 1.022 178.611 177.584 0.008 0.000 1.063 73 A CA 1.025 53.057 52.037 -0.009 0.000 0.757 73 A CB -0.797 18.191 19.000 -0.020 0.000 0.991 73 A HN 1.009 nan 8.150 nan 0.000 0.503 74 G N 1.717 110.527 108.800 0.016 0.000 2.160 74 G HA2 -0.162 3.798 3.960 0.000 0.000 0.244 74 G HA3 -0.162 3.798 3.960 0.000 0.000 0.244 74 G C -0.156 174.765 174.900 0.035 0.000 1.022 74 G CA 0.596 45.713 45.100 0.027 0.000 0.741 74 G HN 0.947 nan 8.290 nan 0.000 0.508 78 V N 6.728 126.471 119.914 -0.284 0.000 2.350 78 V HA 0.367 4.487 4.120 0.000 0.000 0.276 78 V C -0.183 175.896 176.094 -0.025 0.000 1.028 78 V CA -0.745 61.500 62.300 -0.092 0.000 0.860 78 V CB 1.096 32.833 31.823 -0.143 0.000 0.990 78 V HN 0.455 nan 8.190 nan 0.000 0.453 79 I N 7.612 128.316 120.570 0.224 0.000 2.363 79 I HA 0.286 4.456 4.170 0.000 0.000 0.292 79 I C -2.140 174.054 176.117 0.128 0.000 1.075 79 I CA -2.370 59.071 61.300 0.234 0.000 1.333 79 I CB 0.858 38.911 38.000 0.088 0.000 1.415 79 I HN 0.370 nan 8.210 nan 0.000 0.502 80 P HA 0.083 nan 4.420 nan 0.000 0.272 80 P C -0.499 176.870 177.300 0.116 0.000 1.223 80 P CA -0.549 62.594 63.100 0.071 0.000 0.784 80 P CB 0.396 32.118 31.700 0.037 0.000 0.923 81 K N 1.206 121.670 120.400 0.107 0.000 2.489 81 K HA 0.259 4.579 4.320 0.000 0.000 0.278 81 K C 1.011 177.686 176.600 0.126 0.000 1.000 81 K CA 0.236 56.602 56.287 0.132 0.000 1.012 81 K CB -0.896 31.666 32.500 0.104 0.000 0.903 81 K HN 0.732 nan 8.250 nan 0.000 0.485 82 G N 1.059 109.946 108.800 0.146 0.000 2.205 82 G HA2 -0.263 3.697 3.960 0.000 0.000 0.261 82 G HA3 -0.263 3.697 3.960 0.000 0.000 0.261 82 G C -0.022 174.965 174.900 0.145 0.000 0.980 82 G CA 0.091 45.264 45.100 0.123 0.000 0.632 82 G HN 0.534 nan 8.290 nan 0.000 0.533 83 V N 1.827 121.857 119.914 0.193 0.000 2.432 83 V HA 0.328 4.448 4.120 0.000 0.000 0.271 83 V C 0.801 177.118 176.094 0.373 0.000 1.046 83 V CA -0.467 61.987 62.300 0.256 0.000 0.945 83 V CB 1.444 33.424 31.823 0.262 0.000 0.992 83 V HN 0.388 nan 8.190 nan 0.000 0.471 84 E N 5.531 125.927 120.200 0.328 0.000 2.384 84 E HA 0.249 4.599 4.350 0.000 0.000 0.266 84 E C -0.424 176.460 176.600 0.473 0.000 1.012 84 E CA 0.059 56.655 56.400 0.327 0.000 0.901 84 E CB 0.474 30.337 29.700 0.272 0.000 0.967 84 E HN 0.876 nan 8.360 nan 0.000 0.435 85 H N 0.980 120.075 119.070 0.042 0.000 3.014 85 H HA 0.445 5.001 4.556 0.000 0.000 0.337 85 H C -1.403 173.582 175.328 -0.572 0.000 1.320 85 H CA -1.245 54.589 56.048 -0.356 0.000 1.128 85 H CB 1.255 30.692 29.762 -0.542 0.000 1.862 85 H HN 0.372 nan 8.280 nan 0.000 0.536 86 K N 2.150 121.993 120.400 -0.929 0.000 2.664 86 K HA 0.366 4.686 4.320 0.000 0.000 0.234 86 K C -3.024 173.299 176.600 -0.462 0.000 0.980 86 K CA -1.569 54.222 56.287 -0.828 0.000 0.996 86 K CB 1.711 33.262 32.500 -1.582 0.000 1.190 86 K HN 0.258 nan 8.250 nan 0.000 0.479 90 K N 0.733 121.124 120.400 -0.015 0.000 2.057 90 K HA 0.012 4.332 4.320 0.000 0.000 0.207 90 K C 0.753 177.347 176.600 -0.010 0.000 1.049 90 K CA 2.146 58.430 56.287 -0.004 0.000 0.931 90 K CB -0.120 32.375 32.500 -0.009 0.000 0.714 90 K HN 0.824 nan 8.250 nan 0.000 0.440 91 E N -0.855 119.323 120.200 -0.036 0.000 2.393 91 E HA 0.276 4.626 4.350 0.000 0.000 0.265 91 E C -0.866 175.675 176.600 -0.098 0.000 0.941 91 E CA -0.748 55.625 56.400 -0.045 0.000 0.801 91 E CB 1.501 31.176 29.700 -0.042 0.000 1.313 91 E HN 0.229 nan 8.360 nan 0.000 0.435 92 E N 0.642 120.777 120.200 -0.108 0.000 2.529 92 E HA -0.012 4.338 4.350 0.000 0.000 0.259 92 E C -1.356 175.116 176.600 -0.213 0.000 0.966 92 E CA 0.143 56.423 56.400 -0.200 0.000 0.937 92 E CB 0.502 30.128 29.700 -0.123 0.000 0.923 92 E HN 0.342 nan 8.360 nan 0.000 0.468 93 C N 5.250 124.379 119.300 -0.285 0.000 2.482 93 C HA 0.450 4.910 4.460 0.000 0.000 0.317 93 C C -0.983 173.838 174.990 -0.282 0.000 1.197 93 C CA -0.779 58.094 59.018 -0.242 0.000 1.432 93 C CB 0.565 28.190 27.740 -0.191 0.000 2.062 93 C HN 0.751 nan 8.230 nan 0.000 0.471 94 K N 6.238 126.451 120.400 -0.311 0.000 2.263 94 K HA 0.645 4.965 4.320 0.000 0.000 0.272 94 K C -0.186 176.320 176.600 -0.156 0.000 1.033 94 K CA -0.087 55.938 56.287 -0.436 0.000 0.884 94 K CB 1.039 32.919 32.500 -1.032 0.000 1.107 94 K HN 0.789 nan 8.250 nan 0.000 0.460 98 I N 5.376 125.742 120.570 -0.341 0.000 2.447 98 I HA 0.531 4.701 4.170 0.000 0.000 0.287 98 I C -0.696 175.282 176.117 -0.232 0.000 1.023 98 I CA -0.233 60.825 61.300 -0.403 0.000 1.083 98 I CB 1.932 39.594 38.000 -0.564 0.000 1.245 98 I HN 0.601 nan 8.210 nan 0.000 0.434 99 E N 5.957 126.063 120.200 -0.157 0.000 2.416 99 E HA 0.509 4.859 4.350 0.000 0.000 0.280 99 E C -3.101 173.327 176.600 -0.286 0.000 1.055 99 E CA -2.190 54.129 56.400 -0.135 0.000 0.825 99 E CB 1.785 31.344 29.700 -0.235 0.000 1.312 99 E HN 0.063 nan 8.360 nan 0.000 0.452 100 P HA 0.078 nan 4.420 nan 0.000 0.269 100 P C -0.375 176.708 177.300 -0.361 0.000 1.209 100 P CA -0.147 62.468 63.100 -0.808 0.000 0.776 100 P CB 0.515 31.804 31.700 -0.686 0.000 0.876 101 R N 0.000 120.338 120.500 -0.270 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 101 R CB 0.000 30.253 30.300 -0.079 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535