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 2qhw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.671 174.600 0.119 0.000 1.055 1 S CA 0.000 58.220 58.200 0.033 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 L N 0.994 122.311 121.223 0.157 0.000 2.187 2 L HA 0.051 4.390 4.340 -0.002 0.000 0.213 2 L C 2.267 179.242 176.870 0.176 0.000 1.100 2 L CA 1.461 56.442 54.840 0.235 0.000 0.765 2 L CB -1.716 40.463 42.059 0.200 0.000 0.904 2 L HN 0.753 nan 8.230 nan 0.000 0.437 3 L N -0.899 120.379 121.223 0.091 0.000 2.046 3 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 3 L C 2.415 179.326 176.870 0.069 0.000 1.077 3 L CA 1.191 56.066 54.840 0.057 0.000 0.747 3 L CB -0.371 41.695 42.059 0.012 0.000 0.896 3 L HN 0.197 nan 8.230 nan 0.000 0.432 4 E N -0.384 119.835 120.200 0.032 0.000 2.046 4 E HA -0.177 4.172 4.350 -0.002 0.000 0.190 4 E C 1.872 178.632 176.600 0.267 0.000 0.982 4 E CA 0.834 57.282 56.400 0.081 0.000 0.800 4 E CB -0.305 29.194 29.700 -0.334 0.000 0.756 4 E HN 0.224 nan 8.360 nan 0.000 0.449 5 F N 1.201 121.220 119.950 0.116 0.000 2.126 5 F HA -0.095 4.431 4.527 -0.002 0.000 0.299 5 F C 2.095 177.945 175.800 0.084 0.000 1.096 5 F CA 1.727 59.807 58.000 0.134 0.000 1.255 5 F CB -0.890 38.219 39.000 0.182 0.000 0.997 5 F HN 0.062 nan 8.300 nan 0.000 0.479 6 G N -0.298 108.551 108.800 0.082 0.000 2.421 6 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.216 6 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.216 6 G C 1.810 176.700 174.900 -0.016 0.000 1.171 6 G CA 0.898 45.971 45.100 -0.046 0.000 0.775 6 G HN 0.404 nan 8.290 nan 0.000 0.543 7 K N -0.415 120.027 120.400 0.071 0.000 2.057 7 K HA 0.030 4.348 4.320 -0.002 0.000 0.207 7 K C 2.491 179.160 176.600 0.115 0.000 1.049 7 K CA 1.209 57.557 56.287 0.101 0.000 0.931 7 K CB -0.251 32.342 32.500 0.155 0.000 0.714 7 K HN 0.313 nan 8.250 nan 0.000 0.440 8 M N 0.672 120.352 119.600 0.134 0.000 2.108 8 M HA -0.188 4.291 4.480 -0.002 0.000 0.261 8 M C 1.906 178.199 176.300 -0.012 0.000 1.066 8 M CA 1.642 56.978 55.300 0.060 0.000 1.107 8 M CB -0.092 32.510 32.600 0.004 0.000 1.356 8 M HN 0.210 nan 8.290 nan 0.000 0.406 9 I N -0.233 120.273 120.570 -0.107 0.000 2.226 9 I HA -0.303 3.866 4.170 -0.002 0.000 0.245 9 I C 2.287 178.348 176.117 -0.094 0.000 1.100 9 I CA 0.795 61.988 61.300 -0.178 0.000 1.374 9 I CB -0.489 37.273 38.000 -0.397 0.000 1.057 9 I HN 0.342 nan 8.210 nan 0.000 0.413 10 L N 1.061 122.250 121.223 -0.056 0.000 2.017 10 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 10 L C 2.352 179.221 176.870 -0.002 0.000 1.073 10 L CA 1.920 56.747 54.840 -0.023 0.000 0.745 10 L CB -0.675 41.380 42.059 -0.006 0.000 0.894 10 L HN 0.195 nan 8.230 nan 0.000 0.432 11 E N -0.761 119.452 120.200 0.022 0.000 2.085 11 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 11 E C 2.043 178.658 176.600 0.024 0.000 0.994 11 E CA 1.299 57.723 56.400 0.039 0.000 0.801 11 E CB -0.078 29.673 29.700 0.086 0.000 0.743 11 E HN 0.522 nan 8.360 nan 0.000 0.453 12 E N -0.199 120.009 120.200 0.013 0.000 2.028 12 E HA -0.118 4.231 4.350 -0.002 0.000 0.190 12 E C 2.336 178.938 176.600 0.003 0.000 0.984 12 E CA 1.872 58.277 56.400 0.009 0.000 0.800 12 E CB -0.314 29.389 29.700 0.005 0.000 0.758 12 E HN 0.378 nan 8.360 nan 0.000 0.448 13 T N -2.568 111.980 114.554 -0.010 0.000 3.014 13 T HA 0.371 4.720 4.350 -0.002 0.000 0.250 13 T C 1.006 175.686 174.700 -0.032 0.000 1.060 13 T CA 0.682 62.772 62.100 -0.016 0.000 1.040 13 T CB 0.486 69.347 68.868 -0.012 0.000 0.971 13 T HN 0.320 nan 8.240 nan 0.000 0.497 17 L N 2.140 123.341 121.223 -0.037 0.000 2.305 17 L HA 0.285 4.624 4.340 -0.002 0.000 0.281 17 L C 1.499 178.374 176.870 0.009 0.000 1.085 17 L CA 0.085 54.915 54.840 -0.015 0.000 0.813 17 L CB 1.332 43.383 42.059 -0.013 0.000 1.157 17 L HN 0.985 nan 8.230 nan 0.000 0.436 18 A N 5.011 127.833 122.820 0.004 0.000 1.884 18 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 18 A C 0.980 178.599 177.584 0.058 0.000 1.197 18 A CA 1.377 53.425 52.037 0.018 0.000 0.637 18 A CB -0.578 18.381 19.000 -0.068 0.000 0.827 18 A HN 0.594 nan 8.150 nan 0.000 0.450 19 I N 0.318 120.913 120.570 0.042 0.000 2.321 19 I HA 0.252 4.421 4.170 -0.002 0.000 0.291 19 I C -1.874 174.260 176.117 0.028 0.000 0.998 19 I CA -1.662 59.669 61.300 0.052 0.000 1.227 19 I CB 1.915 39.950 38.000 0.059 0.000 1.368 19 I HN 0.140 nan 8.210 nan 0.000 0.466 20 P HA 0.222 nan 4.420 nan 0.000 0.278 20 P C 0.682 177.998 177.300 0.026 0.000 1.502 20 P CA -0.038 63.087 63.100 0.042 0.000 1.114 20 P CB 0.693 32.420 31.700 0.044 0.000 1.541 21 S N -0.552 115.118 115.700 -0.051 0.000 2.383 21 S HA -0.056 4.413 4.470 -0.002 0.000 0.227 21 S C 0.630 175.004 174.600 -0.377 0.000 1.026 21 S CA 1.111 59.184 58.200 -0.212 0.000 0.981 21 S CB -0.605 62.310 63.200 -0.474 0.000 0.818 21 S HN 0.315 nan 8.310 nan 0.000 0.472 22 Y N 0.443 120.720 120.300 -0.039 0.000 2.706 22 Y HA 0.283 4.830 4.550 -0.004 0.000 0.255 22 Y C 1.678 177.608 175.900 0.050 0.000 1.163 22 Y CA -0.282 57.767 58.100 -0.086 0.000 1.174 22 Y CB 0.314 38.535 38.460 -0.400 0.000 1.200 22 Y HN 0.249 nan 8.280 nan 0.000 0.544 23 S N -1.627 114.190 115.700 0.196 0.000 2.512 23 S HA 0.053 4.521 4.470 -0.002 0.000 0.216 23 S C 1.006 175.733 174.600 0.211 0.000 1.006 23 S CA 0.389 58.712 58.200 0.204 0.000 0.915 23 S CB 0.005 63.302 63.200 0.162 0.000 0.824 23 S HN 0.185 nan 8.310 nan 0.000 0.497 24 S N -0.289 115.533 115.700 0.203 0.000 3.025 24 S HA 0.351 4.820 4.470 -0.002 0.000 0.251 24 S C -0.723 173.993 174.600 0.194 0.000 0.954 24 S CA -0.669 57.639 58.200 0.181 0.000 1.092 24 S CB -0.686 62.590 63.200 0.126 0.000 1.079 24 S HN 0.398 nan 8.310 nan 0.000 0.543 25 Y N 2.866 123.222 120.300 0.094 0.000 2.327 25 Y HA 0.538 5.088 4.550 -0.001 0.000 0.336 25 Y C 1.177 177.095 175.900 0.030 0.000 1.035 25 Y CA 1.209 59.336 58.100 0.045 0.000 1.165 25 Y CB 0.470 38.930 38.460 -0.001 0.000 1.181 25 Y HN 0.669 nan 8.280 nan 0.000 0.494 26 G N 3.217 111.831 108.800 -0.310 0.000 2.582 26 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.288 26 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.288 26 G C 0.784 175.623 174.900 -0.101 0.000 1.247 26 G CA 0.209 45.063 45.100 -0.410 0.000 0.972 26 G HN 0.826 nan 8.290 nan 0.000 0.557 27 c N -1.420 117.121 118.600 -0.098 0.000 2.865 27 c HA 0.465 5.034 4.570 -0.002 0.000 0.280 27 c C 1.870 175.753 174.090 -0.345 0.000 1.255 27 c CA 1.168 57.406 56.329 -0.152 0.000 1.705 27 c CB -0.863 41.525 42.510 -0.203 0.000 2.080 27 c HN 0.496 nan 8.230 nan 0.000 0.591 28 Y N -1.257 119.148 120.300 0.176 0.000 2.432 28 Y HA 0.242 4.791 4.550 -0.003 0.000 0.252 28 Y C 1.217 177.273 175.900 0.261 0.000 1.097 28 Y CA -0.320 57.919 58.100 0.230 0.000 1.250 28 Y CB -0.062 38.557 38.460 0.266 0.000 1.245 28 Y HN 0.107 nan 8.280 nan 0.000 0.522 29 c N 2.236 121.069 118.600 0.389 0.000 2.252 29 c HA 0.708 5.276 4.570 -0.002 0.000 0.342 29 c C 1.233 175.518 174.090 0.324 0.000 1.110 29 c CA 0.308 56.869 56.329 0.387 0.000 1.581 29 c CB -1.371 41.397 42.510 0.429 0.000 2.087 29 c HN 0.841 nan 8.230 nan 0.000 0.500 30 G N 2.301 111.291 108.800 0.317 0.000 2.204 30 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.153 30 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.153 30 G C 0.113 175.207 174.900 0.323 0.000 1.295 30 G CA -0.151 45.131 45.100 0.304 0.000 1.257 30 G HN 0.388 nan 8.290 nan 0.000 0.495 31 W N 1.888 123.263 121.300 0.125 0.000 2.355 31 W HA 0.317 4.975 4.660 -0.003 0.000 0.309 31 W C 2.142 178.713 176.519 0.087 0.000 1.206 31 W CA 2.809 60.214 57.345 0.101 0.000 1.284 31 W CB -0.762 28.742 29.460 0.073 0.000 1.145 31 W HN 1.274 nan 8.180 nan 0.000 0.502 32 G N 0.294 109.287 108.800 0.322 0.000 2.909 32 G HA2 0.119 4.077 3.960 -0.002 0.000 0.290 32 G HA3 0.119 4.077 3.960 -0.002 0.000 0.290 32 G C 0.622 175.547 174.900 0.042 0.000 0.323 32 G CA 0.518 45.676 45.100 0.097 0.000 1.187 32 G HN 0.687 nan 8.290 nan 0.000 0.193 33 G N 1.740 110.515 108.800 -0.041 0.000 4.956 33 G HA2 0.543 4.502 3.960 -0.002 0.000 0.263 33 G HA3 0.543 4.502 3.960 -0.002 0.000 0.263 33 G C 0.046 175.011 174.900 0.109 0.000 0.958 33 G CA 0.306 45.468 45.100 0.103 0.000 0.749 33 G HN 1.076 nan 8.290 nan 0.000 0.356 34 K N -1.075 119.244 120.400 -0.134 0.000 2.548 34 K HA 0.800 5.118 4.320 -0.002 0.000 0.282 34 K C 0.373 176.975 176.600 0.003 0.000 1.006 34 K CA -0.399 55.919 56.287 0.052 0.000 0.892 34 K CB 1.622 34.160 32.500 0.064 0.000 1.499 34 K HN 1.278 nan 8.250 nan 0.000 0.433 35 G N 0.209 109.091 108.800 0.136 0.000 2.681 35 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.220 35 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.220 35 G C -0.961 174.048 174.900 0.182 0.000 1.353 35 G CA -0.346 44.821 45.100 0.111 0.000 0.872 35 G HN 0.762 nan 8.290 nan 0.000 0.557 36 T N 3.191 117.794 114.554 0.082 0.000 2.799 36 T HA 0.597 4.945 4.350 -0.002 0.000 0.286 36 T C -2.247 172.472 174.700 0.031 0.000 0.973 36 T CA -0.537 61.567 62.100 0.007 0.000 1.035 36 T CB 1.689 70.532 68.868 -0.040 0.000 0.932 36 T HN 0.526 nan 8.240 nan 0.000 0.469 37 P HA 0.155 nan 4.420 nan 0.000 0.268 37 P C 0.731 177.949 177.300 -0.137 0.000 1.205 37 P CA -0.442 62.666 63.100 0.012 0.000 0.771 37 P CB 0.658 32.312 31.700 -0.075 0.000 0.858 38 K N 1.703 121.924 120.400 -0.299 0.000 2.103 38 K HA -0.022 4.297 4.320 -0.002 0.000 0.204 38 K C 0.723 177.084 176.600 -0.398 0.000 1.052 38 K CA 1.574 57.538 56.287 -0.538 0.000 0.945 38 K CB -0.446 31.254 32.500 -1.334 0.000 0.722 38 K HN 0.680 nan 8.250 nan 0.000 0.443 39 D N -3.045 117.194 120.400 -0.269 0.000 2.946 39 D HA 0.265 4.904 4.640 -0.002 0.000 0.337 39 D C 0.682 176.984 176.300 0.005 0.000 1.332 39 D CA -0.041 53.908 54.000 -0.085 0.000 0.935 39 D CB 0.088 40.882 40.800 -0.009 0.000 1.440 39 D HN -0.148 nan 8.370 nan 0.000 0.540 40 A N -0.209 122.643 122.820 0.054 0.000 1.908 40 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 40 A C 1.998 179.654 177.584 0.120 0.000 1.181 40 A CA 2.715 54.795 52.037 0.072 0.000 0.627 40 A CB -1.406 17.640 19.000 0.078 0.000 0.818 40 A HN 0.610 nan 8.150 nan 0.000 0.445 41 T N -0.343 114.312 114.554 0.168 0.000 2.746 41 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 41 T C 1.709 176.576 174.700 0.280 0.000 1.039 41 T CA 1.685 63.928 62.100 0.239 0.000 1.142 41 T CB -0.385 68.526 68.868 0.072 0.000 0.866 41 T HN 0.562 nan 8.240 nan 0.000 0.444 42 D N 0.640 121.188 120.400 0.246 0.000 2.178 42 D HA -0.020 4.619 4.640 -0.002 0.000 0.202 42 D C 2.325 178.761 176.300 0.227 0.000 0.974 42 D CA 0.795 54.960 54.000 0.276 0.000 0.841 42 D CB -0.037 40.844 40.800 0.135 0.000 0.953 42 D HN 0.241 nan 8.370 nan 0.000 0.478 43 R N -0.634 119.943 120.500 0.129 0.000 2.115 43 R HA -0.034 4.305 4.340 -0.002 0.000 0.230 43 R C 2.460 178.829 176.300 0.115 0.000 1.111 43 R CA 0.914 57.066 56.100 0.087 0.000 0.976 43 R CB -0.383 29.930 30.300 0.021 0.000 0.870 43 R HN 0.295 nan 8.270 nan 0.000 0.445 44 c N -0.323 118.333 118.600 0.094 0.000 2.425 44 c HA -0.138 4.431 4.570 -0.002 0.000 0.277 44 c C 2.846 176.928 174.090 -0.013 0.000 1.280 44 c CA 0.278 56.583 56.329 -0.041 0.000 1.744 44 c CB -0.804 41.591 42.510 -0.191 0.000 1.989 44 c HN 0.610 nan 8.230 nan 0.000 0.491 45 c N -0.202 118.510 118.600 0.186 0.000 2.457 45 c HA -0.068 4.501 4.570 -0.002 0.000 0.278 45 c C 2.412 176.616 174.090 0.191 0.000 1.309 45 c CA 0.633 57.121 56.329 0.265 0.000 1.735 45 c CB -1.613 41.158 42.510 0.435 0.000 1.992 45 c HN 0.676 nan 8.230 nan 0.000 0.493 46 F N 1.887 121.812 119.950 -0.041 0.000 2.102 46 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 46 F C 2.207 177.878 175.800 -0.216 0.000 1.105 46 F CA 1.801 59.590 58.000 -0.351 0.000 1.239 46 F CB -0.534 38.095 39.000 -0.618 0.000 0.991 46 F HN 0.027 nan 8.300 nan 0.000 0.474 47 V N 0.431 120.251 119.914 -0.156 0.000 2.407 47 V HA -0.314 3.804 4.120 -0.002 0.000 0.248 47 V C 2.567 178.497 176.094 -0.273 0.000 1.055 47 V CA 2.246 64.405 62.300 -0.235 0.000 1.049 47 V CB -1.091 30.685 31.823 -0.077 0.000 0.662 47 V HN 0.542 nan 8.190 nan 0.000 0.455 48 H N 0.101 118.983 119.070 -0.314 0.000 2.353 48 H HA -0.173 4.382 4.556 -0.002 0.000 0.300 48 H C 2.104 177.129 175.328 -0.505 0.000 1.090 48 H CA 1.957 57.752 56.048 -0.422 0.000 1.327 48 H CB 0.116 29.644 29.762 -0.391 0.000 1.383 48 H HN 0.390 nan 8.280 nan 0.000 0.508 49 D N -0.002 120.182 120.400 -0.360 0.000 2.117 49 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 49 D C 2.519 178.622 176.300 -0.329 0.000 0.987 49 D CA 1.043 54.859 54.000 -0.307 0.000 0.829 49 D CB -0.654 40.080 40.800 -0.109 0.000 0.961 49 D HN 0.347 nan 8.370 nan 0.000 0.460 50 c N -0.066 118.261 118.600 -0.454 0.000 2.425 50 c HA -0.121 4.448 4.570 -0.002 0.000 0.277 50 c C 3.023 176.956 174.090 -0.260 0.000 1.280 50 c CA 0.068 56.161 56.329 -0.393 0.000 1.744 50 c CB -0.943 41.254 42.510 -0.521 0.000 1.989 50 c HN 0.490 nan 8.230 nan 0.000 0.491 51 c N -0.204 118.220 118.600 -0.294 0.000 2.432 51 c HA -0.129 4.439 4.570 -0.002 0.000 0.277 51 c C 2.650 176.679 174.090 -0.103 0.000 1.249 51 c CA 0.989 57.188 56.329 -0.217 0.000 1.725 51 c CB -1.473 40.867 42.510 -0.283 0.000 2.028 51 c HN 0.649 nan 8.230 nan 0.000 0.477 52 Y N 1.233 121.326 120.300 -0.345 0.000 2.224 52 Y HA 0.020 4.568 4.550 -0.003 0.000 0.289 52 Y C 2.713 178.495 175.900 -0.196 0.000 1.146 52 Y CA 1.311 59.240 58.100 -0.285 0.000 1.182 52 Y CB -1.538 36.738 38.460 -0.307 0.000 0.983 52 Y HN 0.431 nan 8.280 nan 0.000 0.524 53 G N -0.051 108.736 108.800 -0.022 0.000 2.462 53 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.220 53 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.220 53 G C 1.446 176.309 174.900 -0.061 0.000 1.121 53 G CA 0.851 45.919 45.100 -0.054 0.000 0.758 53 G HN 0.313 nan 8.290 nan 0.000 0.559 54 N N 0.184 118.843 118.700 -0.069 0.000 2.521 54 N HA 0.063 4.802 4.740 -0.002 0.000 0.188 54 N C 0.410 175.883 175.510 -0.062 0.000 1.146 54 N CA 0.358 53.369 53.050 -0.065 0.000 0.893 54 N CB 0.187 38.631 38.487 -0.072 0.000 0.975 54 N HN 0.302 nan 8.380 nan 0.000 0.451 55 L N 1.452 122.635 121.223 -0.068 0.000 2.637 55 L HA 0.368 4.707 4.340 -0.002 0.000 0.241 55 L C -2.214 174.606 176.870 -0.083 0.000 1.398 55 L CA -1.459 53.333 54.840 -0.079 0.000 0.895 55 L CB 1.176 43.172 42.059 -0.105 0.000 1.183 55 L HN -0.195 nan 8.230 nan 0.000 0.497 68 P HA -0.220 nan 4.420 nan 0.000 0.219 68 P C 0.597 177.774 177.300 -0.205 0.000 1.146 68 P CA 1.224 64.063 63.100 -0.434 0.000 0.808 68 P CB 0.528 31.468 31.700 -1.268 0.000 0.779 69 K N 0.117 120.437 120.400 -0.132 0.000 2.167 69 K HA -0.007 4.312 4.320 -0.002 0.000 0.203 69 K C 2.225 178.834 176.600 0.015 0.000 1.052 69 K CA 1.780 58.069 56.287 0.003 0.000 0.956 69 K CB -0.079 32.433 32.500 0.020 0.000 0.735 69 K HN 0.271 nan 8.250 nan 0.000 0.451 70 S N -0.405 115.287 115.700 -0.014 0.000 2.520 70 S HA 0.019 4.488 4.470 -0.002 0.000 0.219 70 S C 0.356 174.951 174.600 -0.009 0.000 1.028 70 S CA -0.382 57.815 58.200 -0.005 0.000 0.921 70 S CB 0.175 63.370 63.200 -0.008 0.000 0.844 70 S HN 0.023 nan 8.310 nan 0.000 0.495 71 D N 2.851 123.244 120.400 -0.013 0.000 2.358 71 D HA 0.205 4.844 4.640 -0.002 0.000 0.258 71 D C -0.180 176.137 176.300 0.027 0.000 1.223 71 D CA 0.179 54.182 54.000 0.006 0.000 0.886 71 D CB 0.485 41.286 40.800 0.001 0.000 1.120 71 D HN 0.261 nan 8.370 nan 0.000 0.482 72 R N 3.050 123.553 120.500 0.005 0.000 2.404 72 R HA 0.395 4.734 4.340 -0.002 0.000 0.291 72 R C -0.485 175.835 176.300 0.032 0.000 1.025 72 R CA -0.710 55.357 56.100 -0.055 0.000 0.991 72 R CB 1.087 31.348 30.300 -0.066 0.000 1.053 72 R HN 0.487 nan 8.270 nan 0.000 0.479 73 Y N -1.164 119.175 120.300 0.066 0.000 2.634 73 Y HA 0.604 5.156 4.550 0.002 0.000 0.340 73 Y C -0.894 175.069 175.900 0.105 0.000 1.058 73 Y CA -1.507 56.637 58.100 0.073 0.000 1.081 73 Y CB 1.067 39.572 38.460 0.075 0.000 1.295 73 Y HN 0.090 nan 8.280 nan 0.000 0.487 74 K N 1.395 122.010 120.400 0.359 0.000 2.259 74 K HA 0.443 4.762 4.320 -0.002 0.000 0.249 74 K C -1.682 175.145 176.600 0.378 0.000 0.942 74 K CA -0.707 55.717 56.287 0.230 0.000 0.816 74 K CB 2.255 34.814 32.500 0.098 0.000 1.155 74 K HN 0.955 nan 8.250 nan 0.000 0.428 75 Y N -1.203 119.207 120.300 0.184 0.000 2.552 75 Y HA 0.564 5.115 4.550 0.001 0.000 0.337 75 Y C -1.038 174.918 175.900 0.094 0.000 1.094 75 Y CA -1.259 56.932 58.100 0.151 0.000 1.028 75 Y CB 1.380 39.970 38.460 0.216 0.000 1.321 75 Y HN 0.554 nan 8.280 nan 0.000 0.456 76 K N 1.809 122.318 120.400 0.181 0.000 2.395 76 K HA 0.739 5.058 4.320 -0.002 0.000 0.245 76 K C -1.135 175.573 176.600 0.180 0.000 1.017 76 K CA -1.335 54.991 56.287 0.066 0.000 0.852 76 K CB 2.124 34.644 32.500 0.034 0.000 1.311 76 K HN 0.616 nan 8.250 nan 0.000 0.452 77 R N 1.254 121.820 120.500 0.110 0.000 2.310 77 R HA 0.289 4.627 4.340 -0.002 0.000 0.324 77 R C -0.984 175.355 176.300 0.066 0.000 0.955 77 R CA -0.817 55.350 56.100 0.113 0.000 0.830 77 R CB 1.726 32.089 30.300 0.104 0.000 1.154 77 R HN 0.458 nan 8.270 nan 0.000 0.458 78 V N 4.556 124.506 119.914 0.060 0.000 2.184 78 V HA 0.063 4.181 4.120 -0.002 0.000 0.262 78 V C 0.229 176.343 176.094 0.035 0.000 1.209 78 V CA -0.501 61.823 62.300 0.040 0.000 1.070 78 V CB -0.496 31.348 31.823 0.035 0.000 1.244 78 V HN 0.805 nan 8.190 nan 0.000 0.477 79 N N 3.523 122.243 118.700 0.033 0.000 2.746 79 N HA -0.181 4.558 4.740 -0.002 0.000 0.250 79 N C 0.907 176.433 175.510 0.028 0.000 1.055 79 N CA 1.665 54.731 53.050 0.027 0.000 0.699 79 N CB -0.997 37.502 38.487 0.020 0.000 0.919 79 N HN 1.065 nan 8.380 nan 0.000 0.548 80 G N -1.427 107.395 108.800 0.036 0.000 3.597 80 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.202 80 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.202 80 G C 0.307 175.230 174.900 0.039 0.000 1.702 80 G CA 0.317 45.437 45.100 0.033 0.000 1.354 80 G HN 1.382 nan 8.290 nan 0.000 0.609 81 A N 1.202 124.042 122.820 0.034 0.000 2.567 81 A HA 0.467 4.786 4.320 -0.002 0.000 0.240 81 A C 0.525 178.144 177.584 0.058 0.000 1.053 81 A CA 0.734 52.791 52.037 0.034 0.000 0.755 81 A CB -0.247 18.768 19.000 0.026 0.000 0.978 81 A HN 0.952 nan 8.150 nan 0.000 0.507 82 I N 2.932 123.528 120.570 0.045 0.000 2.342 82 I HA 0.267 4.436 4.170 -0.002 0.000 0.291 82 I C -0.521 175.634 176.117 0.063 0.000 1.010 82 I CA -0.222 61.118 61.300 0.067 0.000 1.308 82 I CB 1.349 39.332 38.000 -0.028 0.000 1.400 82 I HN 0.296 nan 8.210 nan 0.000 0.488 83 V N 6.190 126.179 119.914 0.126 0.000 2.376 83 V HA 0.215 4.334 4.120 -0.002 0.000 0.287 83 V C -0.151 176.024 176.094 0.135 0.000 1.015 83 V CA -0.718 61.638 62.300 0.093 0.000 0.834 83 V CB 1.416 33.286 31.823 0.077 0.000 1.001 83 V HN 0.802 nan 8.190 nan 0.000 0.428 84 c N 4.587 123.231 118.600 0.073 0.000 2.629 84 c HA 0.292 4.861 4.570 -0.002 0.000 0.410 84 c C 0.943 175.079 174.090 0.076 0.000 1.339 84 c CA -0.432 55.943 56.329 0.076 0.000 1.810 84 c CB -0.861 41.621 42.510 -0.047 0.000 2.549 84 c HN 0.829 nan 8.230 nan 0.000 0.589 85 E N 1.436 121.707 120.200 0.118 0.000 2.319 85 E HA 0.228 4.577 4.350 -0.002 0.000 0.268 85 E C 0.066 176.702 176.600 0.060 0.000 1.050 85 E CA -0.425 56.023 56.400 0.080 0.000 0.878 85 E CB 0.952 30.702 29.700 0.084 0.000 1.066 85 E HN 0.519 nan 8.360 nan 0.000 0.406 89 T N -1.327 113.239 114.554 0.021 0.000 2.788 89 T HA 0.423 4.772 4.350 -0.002 0.000 0.287 89 T C 1.916 176.613 174.700 -0.004 0.000 1.007 89 T CA 1.126 63.229 62.100 0.006 0.000 1.005 89 T CB 1.322 70.193 68.868 0.005 0.000 1.012 89 T HN 1.653 nan 8.240 nan 0.000 0.530 90 S N -0.533 115.159 115.700 -0.014 0.000 2.383 90 S HA -0.131 4.338 4.470 -0.002 0.000 0.227 90 S C 2.135 176.713 174.600 -0.036 0.000 1.026 90 S CA 1.083 59.267 58.200 -0.025 0.000 0.981 90 S CB -1.219 61.965 63.200 -0.026 0.000 0.818 90 S HN 0.777 nan 8.310 nan 0.000 0.472 91 c N 1.505 120.085 118.600 -0.034 0.000 2.446 91 c HA 0.052 4.621 4.570 -0.002 0.000 0.277 91 c C 2.779 176.842 174.090 -0.044 0.000 1.275 91 c CA 1.068 57.368 56.329 -0.047 0.000 1.727 91 c CB -1.395 41.089 42.510 -0.044 0.000 2.010 91 c HN 0.712 nan 8.230 nan 0.000 0.486 92 E N 0.786 120.981 120.200 -0.008 0.000 2.077 92 E HA -0.176 4.172 4.350 -0.002 0.000 0.193 92 E C 1.856 178.421 176.600 -0.058 0.000 0.989 92 E CA 1.210 57.631 56.400 0.036 0.000 0.800 92 E CB -0.145 29.610 29.700 0.091 0.000 0.746 92 E HN 0.600 nan 8.360 nan 0.000 0.452 93 N N 0.667 119.331 118.700 -0.061 0.000 2.142 93 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 93 N C 1.698 177.123 175.510 -0.143 0.000 1.023 93 N CA 1.042 54.033 53.050 -0.097 0.000 0.852 93 N CB -0.193 38.259 38.487 -0.057 0.000 0.998 93 N HN 0.127 nan 8.380 nan 0.000 0.424 94 R N 0.399 120.831 120.500 -0.114 0.000 2.092 94 R HA 0.124 4.463 4.340 -0.002 0.000 0.231 94 R C 2.245 178.459 176.300 -0.143 0.000 1.119 94 R CA 0.623 56.653 56.100 -0.116 0.000 0.970 94 R CB -0.234 30.013 30.300 -0.089 0.000 0.864 94 R HN 0.225 nan 8.270 nan 0.000 0.440 95 I N 0.070 120.543 120.570 -0.160 0.000 2.179 95 I HA -0.358 3.811 4.170 -0.002 0.000 0.242 95 I C 2.721 178.666 176.117 -0.286 0.000 1.088 95 I CA 0.985 62.194 61.300 -0.152 0.000 1.357 95 I CB -0.372 37.573 38.000 -0.091 0.000 1.051 95 I HN 0.313 nan 8.210 nan 0.000 0.409 96 c N 1.209 119.426 118.600 -0.638 0.000 2.413 96 c HA -0.179 4.390 4.570 -0.002 0.000 0.276 96 c C 2.841 176.679 174.090 -0.420 0.000 1.248 96 c CA 1.254 57.000 56.329 -0.971 0.000 1.742 96 c CB -0.972 40.918 42.510 -1.034 0.000 2.017 96 c HN 0.447 nan 8.230 nan 0.000 0.481 97 E N -0.180 119.856 120.200 -0.273 0.000 2.110 97 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 97 E C 2.282 178.793 176.600 -0.150 0.000 0.988 97 E CA 1.530 57.825 56.400 -0.175 0.000 0.804 97 E CB -0.731 28.889 29.700 -0.132 0.000 0.745 97 E HN 0.767 nan 8.360 nan 0.000 0.458 98 c N 1.221 119.735 118.600 -0.143 0.000 2.432 98 c HA -0.124 4.445 4.570 -0.002 0.000 0.277 98 c C 2.266 176.300 174.090 -0.094 0.000 1.249 98 c CA 0.665 56.914 56.329 -0.133 0.000 1.725 98 c CB -0.736 41.697 42.510 -0.129 0.000 2.028 98 c HN 0.395 nan 8.230 nan 0.000 0.477 99 D N 0.538 120.873 120.400 -0.109 0.000 2.117 99 D HA -0.122 4.517 4.640 -0.002 0.000 0.198 99 D C 2.144 178.421 176.300 -0.038 0.000 0.982 99 D CA 1.024 54.936 54.000 -0.148 0.000 0.828 99 D CB -0.518 40.251 40.800 -0.051 0.000 0.967 99 D HN 0.540 nan 8.370 nan 0.000 0.464 100 K N 0.879 121.219 120.400 -0.101 0.000 2.032 100 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 100 K C 1.999 178.539 176.600 -0.100 0.000 1.048 100 K CA 1.507 57.728 56.287 -0.109 0.000 0.927 100 K CB -0.088 32.331 32.500 -0.135 0.000 0.712 100 K HN 0.030 nan 8.250 nan 0.000 0.441 101 A N 1.073 123.826 122.820 -0.111 0.000 1.877 101 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 101 A C 2.376 179.847 177.584 -0.188 0.000 1.186 101 A CA 1.976 53.938 52.037 -0.126 0.000 0.620 101 A CB -0.905 18.024 19.000 -0.118 0.000 0.822 101 A HN 0.532 nan 8.150 nan 0.000 0.443 102 A N -0.165 122.520 122.820 -0.223 0.000 1.902 102 A HA 0.142 4.461 4.320 -0.002 0.000 0.217 102 A C 2.519 179.712 177.584 -0.651 0.000 1.181 102 A CA 2.190 53.928 52.037 -0.498 0.000 0.623 102 A CB -1.059 17.634 19.000 -0.513 0.000 0.818 102 A HN 1.100 nan 8.150 nan 0.000 0.443 103 A N -0.209 122.475 122.820 -0.226 0.000 1.902 103 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 103 A C 2.130 179.660 177.584 -0.088 0.000 1.181 103 A CA 1.569 53.553 52.037 -0.087 0.000 0.623 103 A CB -0.571 18.427 19.000 -0.004 0.000 0.818 103 A HN 0.507 nan 8.150 nan 0.000 0.443 104 I N -1.161 119.342 120.570 -0.112 0.000 2.252 104 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 104 I C 2.657 178.728 176.117 -0.077 0.000 1.102 104 I CA 1.052 62.309 61.300 -0.071 0.000 1.385 104 I CB -0.350 37.610 38.000 -0.068 0.000 1.064 104 I HN 0.547 nan 8.210 nan 0.000 0.414 105 c N 0.845 119.347 118.600 -0.164 0.000 2.425 105 c HA -0.205 4.364 4.570 -0.002 0.000 0.277 105 c C 2.787 176.849 174.090 -0.047 0.000 1.280 105 c CA 0.693 56.933 56.329 -0.148 0.000 1.744 105 c CB -1.056 41.301 42.510 -0.256 0.000 1.989 105 c HN 0.406 nan 8.230 nan 0.000 0.491 106 F N 1.395 121.290 119.950 -0.091 0.000 2.102 106 F HA 0.008 4.534 4.527 -0.003 0.000 0.298 106 F C 2.535 178.309 175.800 -0.044 0.000 1.105 106 F CA 1.804 59.739 58.000 -0.109 0.000 1.239 106 F CB -1.291 37.505 39.000 -0.340 0.000 0.991 106 F HN 0.153 nan 8.300 nan 0.000 0.474 107 R N 0.901 121.484 120.500 0.139 0.000 2.091 107 R HA -0.200 4.139 4.340 -0.002 0.000 0.238 107 R C 2.098 178.438 176.300 0.067 0.000 1.136 107 R CA 1.758 57.904 56.100 0.076 0.000 0.959 107 R CB -0.927 29.395 30.300 0.037 0.000 0.856 107 R HN 0.397 nan 8.270 nan 0.000 0.437 108 Q N -0.455 119.378 119.800 0.055 0.000 2.291 108 Q HA -0.035 4.304 4.340 -0.002 0.000 0.205 108 Q C 0.264 176.304 176.000 0.066 0.000 0.970 108 Q CA 1.442 57.272 55.803 0.044 0.000 0.876 108 Q CB 0.173 28.924 28.738 0.021 0.000 0.935 108 Q HN 0.384 nan 8.270 nan 0.000 0.455 109 N N -0.310 118.453 118.700 0.104 0.000 2.282 109 N HA 0.085 4.824 4.740 -0.002 0.000 0.240 109 N C 0.761 176.365 175.510 0.157 0.000 1.182 109 N CA -0.024 53.102 53.050 0.126 0.000 0.874 109 N CB 0.566 39.139 38.487 0.145 0.000 1.126 109 N HN 0.273 nan 8.380 nan 0.000 0.516 110 L N 1.472 122.773 121.223 0.130 0.000 2.127 110 L HA -0.203 4.136 4.340 -0.002 0.000 0.211 110 L C 2.161 179.103 176.870 0.121 0.000 1.089 110 L CA 1.197 56.105 54.840 0.113 0.000 0.757 110 L CB -0.182 41.907 42.059 0.052 0.000 0.899 110 L HN 0.275 nan 8.230 nan 0.000 0.434 111 N N -0.795 117.965 118.700 0.100 0.000 2.364 111 N HA -0.167 4.572 4.740 -0.002 0.000 0.183 111 N C 1.303 176.883 175.510 0.116 0.000 1.022 111 N CA 1.778 54.883 53.050 0.091 0.000 0.883 111 N CB -0.697 37.830 38.487 0.066 0.000 0.965 111 N HN 0.390 nan 8.380 nan 0.000 0.438 112 T N -4.818 109.824 114.554 0.146 0.000 3.054 112 T HA 0.092 4.441 4.350 -0.002 0.000 0.255 112 T C 0.239 175.068 174.700 0.216 0.000 1.035 112 T CA -0.763 61.429 62.100 0.154 0.000 0.941 112 T CB -0.842 68.104 68.868 0.130 0.000 1.026 112 T HN 0.196 nan 8.240 nan 0.000 0.533 113 Y N 3.477 123.841 120.300 0.108 0.000 2.729 113 Y HA 0.328 4.878 4.550 -0.000 0.000 0.331 113 Y C -0.442 175.566 175.900 0.179 0.000 1.208 113 Y CA -0.022 58.156 58.100 0.129 0.000 1.521 113 Y CB 0.227 38.687 38.460 -0.001 0.000 1.233 113 Y HN 0.149 nan 8.280 nan 0.000 0.539 114 S N 6.562 122.252 115.700 -0.018 0.000 2.478 114 S HA 0.276 4.744 4.470 -0.002 0.000 0.312 114 S C 0.399 174.879 174.600 -0.200 0.000 1.094 114 S CA -1.148 57.023 58.200 -0.050 0.000 1.081 114 S CB 1.778 64.923 63.200 -0.092 0.000 1.007 114 S HN 0.747 nan 8.310 nan 0.000 0.475 115 K N 1.821 122.176 120.400 -0.076 0.000 2.442 115 K HA -0.104 4.214 4.320 -0.002 0.000 0.198 115 K C 1.885 178.390 176.600 -0.159 0.000 1.042 115 K CA 0.730 56.985 56.287 -0.053 0.000 0.958 115 K CB -0.075 32.450 32.500 0.041 0.000 0.766 115 K HN 0.648 nan 8.250 nan 0.000 0.474 116 K N -0.299 119.930 120.400 -0.285 0.000 2.504 116 K HA -0.108 4.211 4.320 -0.002 0.000 0.195 116 K C 0.572 176.920 176.600 -0.421 0.000 1.036 116 K CA 1.063 57.139 56.287 -0.351 0.000 0.984 116 K CB 0.111 32.343 32.500 -0.446 0.000 0.788 116 K HN 0.071 nan 8.250 nan 0.000 0.488 117 Y N 0.986 121.062 120.300 -0.373 0.000 2.458 117 Y HA 0.331 4.880 4.550 -0.003 0.000 0.256 117 Y C 0.607 176.174 175.900 -0.556 0.000 1.159 117 Y CA -0.524 57.205 58.100 -0.619 0.000 1.261 117 Y CB 0.076 37.772 38.460 -1.272 0.000 1.119 117 Y HN -0.043 nan 8.280 nan 0.000 0.524 118 M N 0.271 119.752 119.600 -0.199 0.000 2.240 118 M HA 0.099 4.578 4.480 -0.002 0.000 0.333 118 M C 0.743 177.061 176.300 0.029 0.000 1.110 118 M CA 0.114 55.392 55.300 -0.038 0.000 1.173 118 M CB 0.529 33.147 32.600 0.030 0.000 1.458 118 M HN 0.126 nan 8.290 nan 0.000 0.458 119 L N 0.698 121.958 121.223 0.062 0.000 3.858 119 L HA -0.283 4.056 4.340 -0.002 0.000 0.425 119 L C -0.349 176.564 176.870 0.073 0.000 1.177 119 L CA 0.075 54.950 54.840 0.058 0.000 0.943 119 L CB -2.220 39.856 42.059 0.029 0.000 1.861 119 L HN 0.629 nan 8.230 nan 0.000 0.985 120 Y N 2.398 122.672 120.300 -0.043 0.000 2.717 120 Y HA 0.177 4.725 4.550 -0.002 0.000 0.330 120 Y C -1.239 174.646 175.900 -0.025 0.000 1.217 120 Y CA -1.521 56.554 58.100 -0.042 0.000 1.506 120 Y CB 0.471 38.896 38.460 -0.058 0.000 1.268 120 Y HN -0.024 nan 8.280 nan 0.000 0.561 121 P HA 0.004 nan 4.420 nan 0.000 0.271 121 P C -0.230 176.963 177.300 -0.178 0.000 1.216 121 P CA -0.192 62.785 63.100 -0.205 0.000 0.771 121 P CB 0.564 32.200 31.700 -0.107 0.000 0.864 125 L N 1.496 122.179 121.223 -0.900 0.000 2.591 125 L HA 0.249 4.587 4.340 -0.002 0.000 0.228 125 L C 0.034 176.811 176.870 -0.155 0.000 1.133 125 L CA 0.085 54.507 54.840 -0.698 0.000 0.880 125 L CB 0.132 41.660 42.059 -0.885 0.000 1.033 125 L HN 0.305 nan 8.230 nan 0.000 0.450 126 c N 1.434 119.989 118.600 -0.075 0.000 2.135 126 c HA 0.329 4.898 4.570 -0.002 0.000 0.345 126 c C 0.684 174.775 174.090 0.001 0.000 1.067 126 c CA -0.639 55.696 56.329 0.011 0.000 1.517 126 c CB -0.997 41.513 42.510 0.001 0.000 1.923 126 c HN 0.214 nan 8.230 nan 0.000 0.466 127 K N 1.490 121.893 120.400 0.004 0.000 2.340 127 K HA 0.795 5.114 4.320 -0.002 0.000 0.244 127 K C 0.390 177.004 176.600 0.024 0.000 0.973 127 K CA 0.622 56.918 56.287 0.015 0.000 0.828 127 K CB 1.586 34.088 32.500 0.004 0.000 1.226 127 K HN 0.826 nan 8.250 nan 0.000 0.437 128 G N 1.229 110.048 108.800 0.031 0.000 2.526 128 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.250 128 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.250 128 G C -1.473 173.454 174.900 0.045 0.000 1.289 128 G CA -0.687 44.430 45.100 0.027 0.000 0.947 128 G HN 0.518 nan 8.290 nan 0.000 0.517 129 E N -1.401 118.820 120.200 0.034 0.000 2.392 129 E HA 0.705 5.054 4.350 -0.002 0.000 0.279 129 E C -1.659 174.954 176.600 0.021 0.000 0.964 129 E CA -0.690 55.743 56.400 0.056 0.000 0.777 129 E CB 2.064 31.801 29.700 0.062 0.000 1.249 129 E HN 1.195 nan 8.360 nan 0.000 0.449 130 L N 2.178 123.430 121.223 0.047 0.000 2.580 130 L HA 0.407 4.746 4.340 -0.002 0.000 0.266 130 L C -0.821 176.148 176.870 0.166 0.000 0.955 130 L CA -0.317 54.516 54.840 -0.010 0.000 0.886 130 L CB 1.278 43.145 42.059 -0.320 0.000 1.263 130 L HN 0.395 nan 8.230 nan 0.000 0.406 133 c N 0.000 118.684 118.600 0.140 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.353 56.329 0.040 0.000 1.963 133 c CB 0.000 42.432 42.510 -0.131 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568