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 3aqq_1_A DATA FIRST_RESID 41 DATA SEQUENCE SPLPTRRTRT FSATVRASQG PVYKGVCKCF CRSKGHGFIT PADGGPDIFL DATA SEQUENCE HISDVEGEYV PVEGDEVTYK MCSIXXKNEK LQAVEVVITH LAPGTKHETW DATA SEQUENCE S 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.507 174.600 -0.155 0.000 1.055 41 S CA 0.000 58.101 58.200 -0.165 0.000 1.107 41 S CB 0.000 63.047 63.200 -0.256 0.000 0.593 42 P HA 0.285 nan 4.420 nan 0.000 0.265 42 P C -0.689 176.542 177.300 -0.115 0.000 1.222 42 P CA -0.253 62.793 63.100 -0.091 0.000 0.767 42 P CB 0.064 31.724 31.700 -0.066 0.000 0.801 43 L N 6.201 127.367 121.223 -0.095 0.000 2.530 43 L HA 0.116 4.455 4.340 -0.000 0.000 0.273 43 L C -1.712 175.089 176.870 -0.115 0.000 1.141 43 L CA -1.533 53.259 54.840 -0.080 0.000 0.905 43 L CB -0.280 41.812 42.059 0.055 0.000 1.202 43 L HN 0.212 nan 8.230 nan 0.000 0.473 44 P HA 0.079 nan 4.420 nan 0.000 0.244 44 P C 0.414 177.572 177.300 -0.236 0.000 1.769 44 P CA -0.301 62.719 63.100 -0.134 0.000 1.102 44 P CB 0.014 31.668 31.700 -0.077 0.000 1.937 45 T N -1.057 113.279 114.554 -0.363 0.000 2.667 45 T HA 0.064 4.414 4.350 -0.000 0.000 0.305 45 T C 1.336 175.908 174.700 -0.214 0.000 1.022 45 T CA -0.353 61.440 62.100 -0.512 0.000 0.995 45 T CB 1.042 69.671 68.868 -0.398 0.000 1.026 45 T HN 0.208 nan 8.240 nan 0.000 0.527 46 R N -0.448 119.969 120.500 -0.138 0.000 2.173 46 R HA 0.095 4.435 4.340 -0.000 0.000 0.208 46 R C 1.579 177.851 176.300 -0.046 0.000 1.035 46 R CA 0.029 56.094 56.100 -0.057 0.000 1.004 46 R CB 0.094 30.382 30.300 -0.019 0.000 0.917 46 R HN 0.418 nan 8.270 nan 0.000 0.462 47 R N 0.250 120.720 120.500 -0.050 0.000 2.547 47 R HA 0.075 4.415 4.340 -0.000 0.000 0.258 47 R C 0.064 176.344 176.300 -0.033 0.000 1.115 47 R CA 0.387 56.468 56.100 -0.032 0.000 1.152 47 R CB 0.595 30.880 30.300 -0.025 0.000 1.221 47 R HN 0.169 nan 8.270 nan 0.000 0.539 48 T N -1.232 113.296 114.554 -0.044 0.000 3.123 48 T HA 0.102 4.452 4.350 -0.000 0.000 0.266 48 T C 0.475 175.157 174.700 -0.030 0.000 0.873 48 T CA -0.374 61.701 62.100 -0.041 0.000 0.854 48 T CB 0.811 69.636 68.868 -0.071 0.000 1.254 48 T HN 0.126 nan 8.240 nan 0.000 0.570 49 R N 3.842 124.323 120.500 -0.032 0.000 2.480 49 R HA 0.192 4.532 4.340 -0.000 0.000 0.303 49 R C 0.542 176.846 176.300 0.007 0.000 0.985 49 R CA 0.327 56.416 56.100 -0.017 0.000 1.051 49 R CB 0.346 30.633 30.300 -0.022 0.000 0.935 49 R HN 0.327 nan 8.270 nan 0.000 0.410 50 T N 2.089 116.658 114.554 0.024 0.000 2.937 50 T HA -0.114 4.236 4.350 -0.000 0.000 0.316 50 T C 1.240 175.998 174.700 0.096 0.000 1.079 50 T CA -0.267 61.874 62.100 0.068 0.000 1.131 50 T CB 0.413 69.322 68.868 0.069 0.000 1.000 50 T HN 0.582 nan 8.240 nan 0.000 0.549 51 F N 3.033 122.980 119.950 -0.006 0.000 2.063 51 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 51 F C 2.580 178.380 175.800 -0.000 0.000 1.099 51 F CA 2.955 60.953 58.000 -0.003 0.000 1.220 51 F CB -0.891 38.107 39.000 -0.004 0.000 0.972 51 F HN 0.791 nan 8.300 nan 0.000 0.487 52 S N 0.559 116.423 115.700 0.274 0.000 2.371 52 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 52 S C 2.306 176.918 174.600 0.021 0.000 1.029 52 S CA 0.670 58.961 58.200 0.152 0.000 0.978 52 S CB -1.379 61.942 63.200 0.201 0.000 0.833 52 S HN 0.554 nan 8.310 nan 0.000 0.466 53 A N 2.152 124.992 122.820 0.033 0.000 1.903 53 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 53 A C 2.414 179.984 177.584 -0.023 0.000 1.191 53 A CA 2.467 54.510 52.037 0.011 0.000 0.638 53 A CB -1.808 17.201 19.000 0.016 0.000 0.823 53 A HN 0.560 nan 8.150 nan 0.000 0.451 54 T N -0.685 113.831 114.554 -0.064 0.000 2.821 54 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 54 T C 1.863 176.488 174.700 -0.124 0.000 1.046 54 T CA 1.440 63.485 62.100 -0.093 0.000 1.139 54 T CB -0.326 68.467 68.868 -0.125 0.000 0.871 54 T HN 0.187 nan 8.240 nan 0.000 0.454 55 V N 1.812 121.611 119.914 -0.193 0.000 2.379 55 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 55 V C 2.588 178.632 176.094 -0.083 0.000 1.044 55 V CA 1.422 63.612 62.300 -0.183 0.000 1.036 55 V CB -0.569 31.092 31.823 -0.270 0.000 0.664 55 V HN 0.411 nan 8.190 nan 0.000 0.453 56 R N 0.795 121.267 120.500 -0.047 0.000 2.073 56 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 56 R C 2.517 178.815 176.300 -0.003 0.000 1.134 56 R CA 1.530 57.624 56.100 -0.011 0.000 0.952 56 R CB -0.871 29.436 30.300 0.011 0.000 0.850 56 R HN 0.500 nan 8.270 nan 0.000 0.433 57 A N 1.900 124.720 122.820 0.002 0.000 1.884 57 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 57 A C 2.345 179.931 177.584 0.004 0.000 1.197 57 A CA 2.455 54.505 52.037 0.021 0.000 0.637 57 A CB -0.931 18.084 19.000 0.025 0.000 0.827 57 A HN 0.498 nan 8.150 nan 0.000 0.450 58 S N -0.994 114.692 115.700 -0.023 0.000 2.469 58 S HA -0.204 4.266 4.470 -0.000 0.000 0.238 58 S C 1.733 176.311 174.600 -0.037 0.000 0.998 58 S CA 1.610 59.790 58.200 -0.033 0.000 0.957 58 S CB -0.364 62.805 63.200 -0.052 0.000 0.764 58 S HN 0.681 nan 8.310 nan 0.000 0.514 59 Q N 0.719 120.500 119.800 -0.032 0.000 2.402 59 Q HA 0.305 4.645 4.340 -0.000 0.000 0.206 59 Q C 1.303 177.281 176.000 -0.036 0.000 0.919 59 Q CA 0.252 56.036 55.803 -0.033 0.000 0.923 59 Q CB 0.077 28.800 28.738 -0.025 0.000 1.048 59 Q HN 0.696 nan 8.270 nan 0.000 0.515 60 G N 1.821 110.605 108.800 -0.027 0.000 2.712 60 G HA2 0.197 4.157 3.960 -0.000 0.000 0.258 60 G HA3 0.197 4.157 3.960 -0.000 0.000 0.258 60 G C -2.364 172.465 174.900 -0.117 0.000 1.241 60 G CA -0.847 44.230 45.100 -0.038 0.000 0.923 60 G HN 0.017 nan 8.290 nan 0.000 0.548 61 P HA 0.331 nan 4.420 nan 0.000 0.274 61 P C -0.535 176.441 177.300 -0.541 0.000 1.256 61 P CA -0.593 62.282 63.100 -0.375 0.000 0.795 61 P CB 0.903 32.304 31.700 -0.498 0.000 1.038 62 V N 1.412 121.037 119.914 -0.482 0.000 2.407 62 V HA 0.246 4.366 4.120 -0.000 0.000 0.278 62 V C -0.398 175.342 176.094 -0.589 0.000 1.037 62 V CA -0.234 61.800 62.300 -0.444 0.000 0.900 62 V CB -0.254 31.427 31.823 -0.236 0.000 0.983 62 V HN 0.366 nan 8.190 nan 0.000 0.459 63 Y N 2.774 122.795 120.300 -0.465 0.000 2.457 63 Y HA 0.525 5.075 4.550 -0.000 0.000 0.333 63 Y C 0.557 176.162 175.900 -0.493 0.000 1.119 63 Y CA -0.897 56.864 58.100 -0.565 0.000 1.143 63 Y CB 1.224 39.146 38.460 -0.896 0.000 1.230 63 Y HN 0.395 nan 8.280 nan 0.000 0.469 64 K N 1.166 121.567 120.400 0.002 0.000 2.110 64 K HA 0.746 5.066 4.320 -0.000 0.000 0.263 64 K C -0.115 176.680 176.600 0.326 0.000 0.975 64 K CA -0.381 55.984 56.287 0.130 0.000 0.895 64 K CB 1.622 34.180 32.500 0.098 0.000 1.060 64 K HN 0.986 nan 8.250 nan 0.000 0.448 65 G N 0.002 109.016 108.800 0.356 0.000 2.548 65 G HA2 0.464 4.424 3.960 -0.000 0.000 0.301 65 G HA3 0.464 4.424 3.960 -0.000 0.000 0.301 65 G C -1.729 173.264 174.900 0.154 0.000 1.349 65 G CA -0.537 44.740 45.100 0.295 0.000 0.792 65 G HN 0.306 nan 8.290 nan 0.000 0.481 66 V N -0.476 119.489 119.914 0.086 0.000 2.735 66 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 66 V C 0.144 176.251 176.094 0.023 0.000 1.061 66 V CA -0.904 61.428 62.300 0.053 0.000 0.913 66 V CB 1.619 33.471 31.823 0.047 0.000 1.005 66 V HN 1.071 nan 8.190 nan 0.000 0.428 67 C N 4.642 123.952 119.300 0.017 0.000 2.619 67 C HA 0.190 4.650 4.460 -0.000 0.000 0.389 67 C C 1.762 176.776 174.990 0.039 0.000 1.314 67 C CA 0.039 59.064 59.018 0.012 0.000 1.678 67 C CB -1.041 26.696 27.740 -0.004 0.000 2.398 67 C HN 1.072 nan 8.230 nan 0.000 0.582 68 K N 3.038 123.472 120.400 0.057 0.000 2.021 68 K HA 0.091 4.411 4.320 -0.000 0.000 0.205 68 K C 0.517 177.161 176.600 0.073 0.000 1.047 68 K CA 0.970 57.293 56.287 0.059 0.000 0.943 68 K CB 0.134 32.672 32.500 0.064 0.000 0.725 68 K HN 0.776 nan 8.250 nan 0.000 0.439 69 C N -0.493 118.881 119.300 0.123 0.000 2.898 69 C HA 0.672 5.132 4.460 -0.000 0.000 0.304 69 C C -1.821 173.288 174.990 0.199 0.000 1.237 69 C CA -0.840 58.255 59.018 0.128 0.000 1.529 69 C CB 1.036 28.863 27.740 0.146 0.000 2.021 69 C HN 0.457 nan 8.230 nan 0.000 0.474 70 F N 3.034 122.955 119.950 -0.048 0.000 2.767 70 F HA 0.441 4.968 4.527 -0.000 0.000 0.341 70 F C -0.850 174.898 175.800 -0.087 0.000 1.192 70 F CA -0.375 57.574 58.000 -0.084 0.000 1.127 70 F CB 0.425 39.390 39.000 -0.059 0.000 1.388 70 F HN 0.689 nan 8.300 nan 0.000 0.574 71 C N 7.405 126.231 119.300 -0.791 0.000 2.264 71 C HA 0.444 4.904 4.460 -0.000 0.000 0.322 71 C C 1.603 176.101 174.990 -0.820 0.000 1.210 71 C CA -0.557 58.100 59.018 -0.602 0.000 1.539 71 C CB 0.160 27.673 27.740 -0.377 0.000 2.167 71 C HN 1.082 nan 8.230 nan 0.000 0.463 72 R N 3.084 123.252 120.500 -0.553 0.000 2.103 72 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 72 R C 2.036 178.258 176.300 -0.130 0.000 1.142 72 R CA 2.855 58.823 56.100 -0.219 0.000 0.960 72 R CB -0.305 30.037 30.300 0.070 0.000 0.858 72 R HN 0.758 nan 8.270 nan 0.000 0.439 73 S N -0.543 115.086 115.700 -0.118 0.000 2.515 73 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 73 S C 1.530 176.091 174.600 -0.065 0.000 0.987 73 S CA 0.899 59.063 58.200 -0.059 0.000 0.936 73 S CB -0.016 63.161 63.200 -0.038 0.000 0.766 73 S HN 0.398 nan 8.310 nan 0.000 0.528 74 K N 0.453 120.770 120.400 -0.139 0.000 2.276 74 K HA 0.273 4.593 4.320 -0.000 0.000 0.198 74 K C 1.414 178.031 176.600 0.028 0.000 1.052 74 K CA 0.573 56.831 56.287 -0.049 0.000 0.984 74 K CB 0.049 32.456 32.500 -0.156 0.000 0.836 74 K HN 0.475 nan 8.250 nan 0.000 0.490 75 G N 2.303 111.010 108.800 -0.155 0.000 2.176 75 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.232 75 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.232 75 G C -0.035 174.766 174.900 -0.166 0.000 0.986 75 G CA 0.535 45.542 45.100 -0.156 0.000 0.643 75 G HN 0.508 nan 8.290 nan 0.000 0.522 76 H N -1.309 117.534 119.070 -0.378 0.000 2.943 76 H HA 0.864 5.420 4.556 -0.000 0.000 0.323 76 H C 0.343 175.482 175.328 -0.315 0.000 1.296 76 H CA -0.345 55.496 56.048 -0.346 0.000 1.155 76 H CB 1.432 30.973 29.762 -0.369 0.000 1.882 76 H HN 1.270 nan 8.280 nan 0.000 0.553 77 G N -0.658 107.931 108.800 -0.352 0.000 2.494 77 G HA2 0.460 4.420 3.960 -0.000 0.000 0.308 77 G HA3 0.460 4.420 3.960 -0.000 0.000 0.308 77 G C -2.171 172.477 174.900 -0.421 0.000 1.263 77 G CA -0.766 44.244 45.100 -0.150 0.000 0.840 77 G HN 0.369 nan 8.290 nan 0.000 0.479 78 F N -0.937 118.956 119.950 -0.095 0.000 2.640 78 F HA 0.809 5.335 4.527 -0.000 0.000 0.324 78 F C -0.113 175.634 175.800 -0.088 0.000 1.077 78 F CA -0.759 57.190 58.000 -0.086 0.000 0.965 78 F CB 2.469 41.460 39.000 -0.015 0.000 1.351 78 F HN 0.263 nan 8.300 nan 0.000 0.487 79 I N 0.751 121.366 120.570 0.075 0.000 2.499 79 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 79 I C -0.847 175.263 176.117 -0.012 0.000 1.048 79 I CA -0.433 60.838 61.300 -0.049 0.000 1.062 79 I CB 2.284 40.117 38.000 -0.278 0.000 1.238 79 I HN 0.438 nan 8.210 nan 0.000 0.426 80 T N 7.709 122.273 114.554 0.017 0.000 2.727 80 T HA 0.230 4.580 4.350 -0.000 0.000 0.295 80 T C -2.399 172.329 174.700 0.047 0.000 0.915 80 T CA -1.007 61.113 62.100 0.033 0.000 1.066 80 T CB 0.347 69.235 68.868 0.034 0.000 0.891 80 T HN 0.203 nan 8.240 nan 0.000 0.516 81 P HA 0.156 nan 4.420 nan 0.000 0.266 81 P C -0.309 177.061 177.300 0.116 0.000 1.193 81 P CA -0.196 62.986 63.100 0.137 0.000 0.770 81 P CB 0.404 32.161 31.700 0.096 0.000 0.836 82 A N 2.229 125.138 122.820 0.150 0.000 2.310 82 A HA 0.241 4.561 4.320 -0.000 0.000 0.260 82 A C 0.665 178.304 177.584 0.091 0.000 1.112 82 A CA 0.106 52.207 52.037 0.106 0.000 0.804 82 A CB -0.816 18.250 19.000 0.110 0.000 1.081 82 A HN 0.590 nan 8.150 nan 0.000 0.499 83 D N -1.511 118.930 120.400 0.069 0.000 2.811 83 D HA -0.054 4.586 4.640 -0.000 0.000 0.231 83 D C 0.661 176.989 176.300 0.046 0.000 1.157 83 D CA 2.437 56.472 54.000 0.058 0.000 0.716 83 D CB -1.596 39.248 40.800 0.073 0.000 1.077 83 D HN 1.901 nan 8.370 nan 0.000 0.428 84 G N -1.552 107.273 108.800 0.043 0.000 3.488 84 G HA2 0.372 4.332 3.960 -0.000 0.000 0.612 84 G HA3 0.372 4.332 3.960 -0.000 0.000 0.612 84 G C 0.497 175.413 174.900 0.027 0.000 1.622 84 G CA 0.168 45.287 45.100 0.032 0.000 1.268 84 G HN 1.267 nan 8.290 nan 0.000 0.593 85 G N 2.123 110.938 108.800 0.024 0.000 2.320 85 G HA2 0.726 4.686 3.960 -0.000 0.000 0.297 85 G HA3 0.726 4.686 3.960 -0.000 0.000 0.297 85 G C -2.909 172.006 174.900 0.025 0.000 1.344 85 G CA 0.042 45.154 45.100 0.020 0.000 0.851 85 G HN 1.065 nan 8.290 nan 0.000 0.567 86 P HA 0.283 nan 4.420 nan 0.000 0.268 86 P C -0.884 176.459 177.300 0.071 0.000 1.205 86 P CA -0.078 63.047 63.100 0.043 0.000 0.771 86 P CB 0.632 32.361 31.700 0.049 0.000 0.858 87 D N 1.956 122.414 120.400 0.097 0.000 2.414 87 D HA 0.123 4.763 4.640 -0.000 0.000 0.242 87 D C 0.464 176.936 176.300 0.286 0.000 1.129 87 D CA 0.242 54.349 54.000 0.179 0.000 0.885 87 D CB 0.488 41.399 40.800 0.184 0.000 1.198 87 D HN 0.146 nan 8.370 nan 0.000 0.437 88 I N 2.097 122.767 120.570 0.167 0.000 2.365 88 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 88 I C 0.429 176.558 176.117 0.019 0.000 1.004 88 I CA -0.850 60.500 61.300 0.083 0.000 1.311 88 I CB -0.103 37.837 38.000 -0.100 0.000 1.401 88 I HN 0.226 nan 8.210 nan 0.000 0.491 89 F N 7.304 127.148 119.950 -0.178 0.000 2.518 89 F HA 0.335 4.862 4.527 -0.000 0.000 0.359 89 F C -0.282 175.356 175.800 -0.271 0.000 1.118 89 F CA -0.114 57.585 58.000 -0.501 0.000 1.287 89 F CB 0.710 39.491 39.000 -0.364 0.000 1.132 89 F HN 0.384 nan 8.300 nan 0.000 0.587 90 L N 6.768 127.368 121.223 -1.038 0.000 2.439 90 L HA 0.364 4.704 4.340 -0.000 0.000 0.270 90 L C -1.681 174.949 176.870 -0.400 0.000 0.972 90 L CA -0.396 54.163 54.840 -0.470 0.000 0.836 90 L CB 1.172 43.056 42.059 -0.291 0.000 1.255 90 L HN 0.676 nan 8.230 nan 0.000 0.404 91 H N 4.812 123.823 119.070 -0.098 0.000 2.463 91 H HA 0.284 4.840 4.556 -0.000 0.000 0.332 91 H C 0.953 176.368 175.328 0.145 0.000 1.127 91 H CA -0.081 56.017 56.048 0.084 0.000 1.238 91 H CB 2.023 31.891 29.762 0.176 0.000 1.478 91 H HN 0.989 nan 8.280 nan 0.000 0.499 92 I N 3.393 123.936 120.570 -0.045 0.000 2.399 92 I HA -0.295 3.875 4.170 -0.000 0.000 0.254 92 I C 1.712 177.913 176.117 0.140 0.000 1.146 92 I CA 1.830 63.243 61.300 0.189 0.000 1.412 92 I CB 0.023 38.136 38.000 0.188 0.000 1.076 92 I HN 0.565 nan 8.210 nan 0.000 0.432 93 S N -0.788 115.115 115.700 0.338 0.000 2.481 93 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 93 S C 1.405 176.064 174.600 0.099 0.000 0.996 93 S CA 0.889 59.201 58.200 0.186 0.000 0.942 93 S CB -0.315 63.013 63.200 0.213 0.000 0.768 93 S HN 0.509 nan 8.310 nan 0.000 0.520 94 D N 1.186 121.668 120.400 0.135 0.000 2.339 94 D HA 0.233 4.873 4.640 -0.000 0.000 0.217 94 D C -0.112 176.223 176.300 0.059 0.000 1.050 94 D CA 0.132 54.181 54.000 0.082 0.000 0.856 94 D CB 0.612 41.471 40.800 0.097 0.000 0.922 94 D HN 0.261 nan 8.370 nan 0.000 0.518 95 V N 1.202 121.149 119.914 0.055 0.000 2.607 95 V HA 0.185 4.305 4.120 -0.000 0.000 0.289 95 V C 0.295 176.432 176.094 0.072 0.000 1.053 95 V CA -0.265 62.073 62.300 0.062 0.000 0.996 95 V CB 1.900 33.785 31.823 0.105 0.000 0.995 95 V HN -0.081 nan 8.190 nan 0.000 0.476 96 E N 1.910 122.162 120.200 0.087 0.000 2.222 96 E HA 0.694 5.044 4.350 -0.000 0.000 0.267 96 E C 0.019 176.693 176.600 0.125 0.000 0.884 96 E CA -0.061 56.388 56.400 0.082 0.000 0.764 96 E CB 2.054 31.784 29.700 0.050 0.000 1.169 96 E HN 1.100 nan 8.360 nan 0.000 0.413 97 G N 1.701 110.585 108.800 0.140 0.000 2.515 97 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 97 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 97 G C 0.407 175.451 174.900 0.241 0.000 1.274 97 G CA -0.210 44.980 45.100 0.150 0.000 0.874 97 G HN 0.698 nan 8.290 nan 0.000 0.631 98 E N -1.065 119.195 120.200 0.101 0.000 2.333 98 E HA -0.066 4.284 4.350 -0.000 0.000 0.198 98 E C 0.283 176.737 176.600 -0.243 0.000 1.007 98 E CA 0.811 57.209 56.400 -0.003 0.000 0.845 98 E CB 0.021 29.572 29.700 -0.247 0.000 0.766 98 E HN 0.486 nan 8.360 nan 0.000 0.507 99 Y N 0.961 121.204 120.300 -0.095 0.000 2.334 99 Y HA 0.278 4.827 4.550 -0.000 0.000 0.328 99 Y C 0.211 175.727 175.900 -0.641 0.000 1.130 99 Y CA -1.171 56.730 58.100 -0.333 0.000 1.163 99 Y CB 1.527 39.851 38.460 -0.227 0.000 1.207 99 Y HN -0.233 nan 8.280 nan 0.000 0.471 100 V N 5.714 125.239 119.914 -0.647 0.000 2.530 100 V HA 0.209 4.329 4.120 -0.000 0.000 0.282 100 V C -2.095 173.816 176.094 -0.304 0.000 1.048 100 V CA -1.883 59.944 62.300 -0.790 0.000 0.997 100 V CB 0.618 32.055 31.823 -0.644 0.000 0.987 100 V HN 0.611 nan 8.190 nan 0.000 0.477 101 P HA 0.364 nan 4.420 nan 0.000 0.272 101 P C -0.841 176.431 177.300 -0.046 0.000 1.223 101 P CA -0.095 62.849 63.100 -0.260 0.000 0.784 101 P CB 0.829 32.208 31.700 -0.535 0.000 0.923 102 V N 1.409 121.342 119.914 0.033 0.000 2.971 102 V HA 0.184 4.304 4.120 -0.000 0.000 0.309 102 V C -0.473 175.659 176.094 0.063 0.000 1.130 102 V CA -0.891 61.454 62.300 0.075 0.000 0.964 102 V CB 2.138 34.000 31.823 0.066 0.000 1.029 102 V HN 0.446 nan 8.190 nan 0.000 0.427 103 E N 2.124 122.353 120.200 0.047 0.000 2.529 103 E HA 0.392 4.742 4.350 -0.000 0.000 0.259 103 E C 1.107 177.725 176.600 0.030 0.000 0.966 103 E CA 1.381 57.803 56.400 0.036 0.000 0.937 103 E CB 0.093 29.806 29.700 0.021 0.000 0.923 103 E HN 1.147 nan 8.360 nan 0.000 0.468 104 G N 2.482 111.301 108.800 0.033 0.000 2.195 104 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 104 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 104 G C -0.263 174.667 174.900 0.051 0.000 0.984 104 G CA -0.108 45.013 45.100 0.034 0.000 0.633 104 G HN 0.548 nan 8.290 nan 0.000 0.525 105 D N 1.110 121.545 120.400 0.058 0.000 2.389 105 D HA 0.444 5.084 4.640 -0.000 0.000 0.247 105 D C 0.530 176.853 176.300 0.038 0.000 1.128 105 D CA 0.189 54.217 54.000 0.045 0.000 0.884 105 D CB 1.026 41.833 40.800 0.013 0.000 1.194 105 D HN 0.497 nan 8.370 nan 0.000 0.441 106 E N 0.814 121.047 120.200 0.055 0.000 2.301 106 E HA 0.437 4.787 4.350 -0.000 0.000 0.275 106 E C -0.770 175.872 176.600 0.070 0.000 1.030 106 E CA -0.725 55.724 56.400 0.082 0.000 0.852 106 E CB 0.922 30.703 29.700 0.135 0.000 1.060 106 E HN 0.269 nan 8.360 nan 0.000 0.401 107 V N 0.376 120.353 119.914 0.105 0.000 3.049 107 V HA 0.725 4.845 4.120 -0.000 0.000 0.309 107 V C -0.581 175.644 176.094 0.218 0.000 1.148 107 V CA -0.793 61.583 62.300 0.127 0.000 0.990 107 V CB 1.712 33.598 31.823 0.104 0.000 1.039 107 V HN 0.748 nan 8.190 nan 0.000 0.430 108 T N 1.196 115.864 114.554 0.190 0.000 2.863 108 T HA 0.912 5.262 4.350 -0.000 0.000 0.285 108 T C -0.931 173.903 174.700 0.224 0.000 1.009 108 T CA -0.496 61.697 62.100 0.155 0.000 0.989 108 T CB 1.585 70.477 68.868 0.039 0.000 1.004 108 T HN 1.942 nan 8.240 nan 0.000 0.455 109 Y N -1.208 119.142 120.300 0.084 0.000 2.624 109 Y HA 0.731 5.281 4.550 -0.000 0.000 0.334 109 Y C -1.378 174.606 175.900 0.139 0.000 1.155 109 Y CA -1.519 56.636 58.100 0.092 0.000 1.046 109 Y CB 1.269 39.785 38.460 0.094 0.000 1.316 109 Y HN 0.645 nan 8.280 nan 0.000 0.457 110 K N 2.582 123.102 120.400 0.199 0.000 2.156 110 K HA 0.611 4.931 4.320 -0.000 0.000 0.254 110 K C -0.988 175.813 176.600 0.335 0.000 0.950 110 K CA -0.928 55.462 56.287 0.172 0.000 0.849 110 K CB 2.250 34.794 32.500 0.073 0.000 1.100 110 K HN 0.723 nan 8.250 nan 0.000 0.434 111 M N 1.307 121.120 119.600 0.355 0.000 2.314 111 M HA 0.278 4.758 4.480 -0.000 0.000 0.342 111 M C -0.487 175.916 176.300 0.171 0.000 1.171 111 M CA -0.629 54.841 55.300 0.284 0.000 1.098 111 M CB 1.343 34.093 32.600 0.250 0.000 1.559 111 M HN 0.655 nan 8.290 nan 0.000 0.459 112 C N 2.296 121.674 119.300 0.130 0.000 2.679 112 C HA 0.466 4.926 4.460 -0.000 0.000 0.354 112 C C 0.159 175.189 174.990 0.067 0.000 1.067 112 C CA -0.614 58.455 59.018 0.086 0.000 1.317 112 C CB 0.660 28.441 27.740 0.069 0.000 1.843 112 C HN 0.937 nan 8.230 nan 0.000 0.459 113 S N 3.892 119.626 115.700 0.056 0.000 2.559 113 S HA 0.436 4.906 4.470 -0.000 0.000 0.282 113 S C 0.172 174.787 174.600 0.025 0.000 1.336 113 S CA 0.165 58.389 58.200 0.041 0.000 1.037 113 S CB 0.152 63.374 63.200 0.036 0.000 0.853 113 S HN 0.677 nan 8.310 nan 0.000 0.523 118 N N 1.182 119.877 118.700 -0.008 0.000 2.698 118 N HA 0.242 4.982 4.740 -0.000 0.000 0.186 118 N C 0.529 176.042 175.510 0.005 0.000 1.712 118 N CA -0.277 52.772 53.050 -0.002 0.000 1.153 118 N CB 0.328 38.811 38.487 -0.007 0.000 2.112 118 N HN 0.378 nan 8.380 nan 0.000 0.308 119 E N 0.225 120.429 120.200 0.008 0.000 2.364 119 E HA 0.188 4.538 4.350 -0.000 0.000 0.203 119 E C -0.346 176.267 176.600 0.022 0.000 0.888 119 E CA -0.054 56.356 56.400 0.016 0.000 0.989 119 E CB 0.638 30.349 29.700 0.018 0.000 0.985 119 E HN 0.175 nan 8.360 nan 0.000 0.499 120 K N 1.562 121.972 120.400 0.017 0.000 2.620 120 K HA -0.055 4.265 4.320 -0.000 0.000 0.276 120 K C 0.063 176.685 176.600 0.037 0.000 0.978 120 K CA 0.795 57.097 56.287 0.025 0.000 1.032 120 K CB 0.565 33.059 32.500 -0.009 0.000 0.832 120 K HN 0.111 nan 8.250 nan 0.000 0.496 121 L N 2.036 123.298 121.223 0.065 0.000 2.362 121 L HA 0.311 4.651 4.340 -0.000 0.000 0.271 121 L C 0.016 176.950 176.870 0.106 0.000 1.002 121 L CA -0.572 54.314 54.840 0.077 0.000 0.818 121 L CB 2.021 44.124 42.059 0.073 0.000 1.298 121 L HN 0.588 nan 8.230 nan 0.000 0.420 122 Q N 1.282 121.146 119.800 0.107 0.000 2.387 122 Q HA 0.760 5.100 4.340 -0.000 0.000 0.273 122 Q C -1.226 174.845 176.000 0.117 0.000 1.089 122 Q CA -0.719 55.165 55.803 0.135 0.000 0.824 122 Q CB 2.780 31.598 28.738 0.134 0.000 1.367 122 Q HN 0.735 nan 8.270 nan 0.000 0.443 123 A N 1.691 124.561 122.820 0.082 0.000 2.317 123 A HA 0.718 5.038 4.320 -0.000 0.000 0.327 123 A C -0.747 176.912 177.584 0.125 0.000 1.178 123 A CA -0.470 51.635 52.037 0.113 0.000 0.817 123 A CB 0.850 19.814 19.000 -0.059 0.000 1.189 123 A HN 0.550 nan 8.150 nan 0.000 0.489 124 V N -0.689 119.323 119.914 0.164 0.000 3.102 124 V HA 0.777 4.897 4.120 -0.000 0.000 0.312 124 V C -0.128 176.036 176.094 0.116 0.000 1.135 124 V CA -0.754 61.614 62.300 0.113 0.000 1.022 124 V CB 1.091 32.963 31.823 0.081 0.000 1.056 124 V HN 1.055 nan 8.190 nan 0.000 0.436 125 E N -0.267 119.978 120.200 0.075 0.000 2.230 125 E HA -0.140 4.210 4.350 -0.000 0.000 0.206 125 E C -0.551 176.101 176.600 0.088 0.000 1.309 125 E CA 0.542 56.978 56.400 0.061 0.000 0.697 125 E CB -0.710 29.014 29.700 0.041 0.000 1.146 125 E HN 0.687 nan 8.360 nan 0.000 0.363 126 V N 1.613 121.581 119.914 0.089 0.000 2.383 126 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 126 V C 0.412 176.549 176.094 0.071 0.000 1.036 126 V CA -0.466 61.897 62.300 0.104 0.000 0.889 126 V CB 1.690 33.556 31.823 0.071 0.000 0.985 126 V HN 0.106 nan 8.190 nan 0.000 0.459 127 V N 6.641 126.600 119.914 0.075 0.000 2.540 127 V HA 0.465 4.585 4.120 -0.000 0.000 0.302 127 V C -0.016 176.097 176.094 0.031 0.000 1.035 127 V CA -0.597 61.730 62.300 0.045 0.000 0.873 127 V CB 2.079 33.920 31.823 0.031 0.000 0.992 127 V HN 0.686 nan 8.190 nan 0.000 0.428 128 I N 4.624 125.197 120.570 0.005 0.000 2.452 128 I HA 0.142 4.312 4.170 -0.000 0.000 0.287 128 I C 1.566 177.649 176.117 -0.057 0.000 1.079 128 I CA 0.243 61.525 61.300 -0.030 0.000 1.387 128 I CB 1.298 39.253 38.000 -0.075 0.000 1.404 128 I HN 0.866 nan 8.210 nan 0.000 0.522 129 T N 1.540 116.063 114.554 -0.052 0.000 3.004 129 T HA 0.086 4.436 4.350 -0.000 0.000 0.243 129 T C 0.510 175.041 174.700 -0.281 0.000 1.020 129 T CA 0.443 62.468 62.100 -0.125 0.000 1.145 129 T CB -0.085 68.758 68.868 -0.041 0.000 0.876 129 T HN 0.528 nan 8.240 nan 0.000 0.449 130 H N -0.139 118.897 119.070 -0.056 0.000 2.589 130 H HA 0.617 5.173 4.556 -0.000 0.000 0.351 130 H C -1.131 174.126 175.328 -0.120 0.000 1.074 130 H CA -0.864 55.139 56.048 -0.075 0.000 1.203 130 H CB 1.498 31.238 29.762 -0.038 0.000 1.558 130 H HN 0.099 nan 8.280 nan 0.000 0.522 131 L N 2.393 123.577 121.223 -0.066 0.000 2.331 131 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 131 L C 0.422 177.349 176.870 0.094 0.000 1.106 131 L CA -0.724 53.990 54.840 -0.209 0.000 0.824 131 L CB 0.900 42.633 42.059 -0.543 0.000 1.142 131 L HN 0.665 nan 8.230 nan 0.000 0.443 132 A N 5.604 128.588 122.820 0.273 0.000 2.484 132 A HA 0.450 4.770 4.320 -0.000 0.000 0.268 132 A C -2.227 175.446 177.584 0.148 0.000 1.114 132 A CA -1.068 51.077 52.037 0.179 0.000 0.780 132 A CB -0.623 18.443 19.000 0.110 0.000 1.061 132 A HN 0.423 nan 8.150 nan 0.000 0.505 133 P HA 0.426 nan 4.420 nan 0.000 0.276 133 P C 1.106 178.393 177.300 -0.022 0.000 1.230 133 P CA 1.151 64.264 63.100 0.021 0.000 0.776 133 P CB 1.233 32.939 31.700 0.009 0.000 0.888 134 G N 1.712 110.487 108.800 -0.042 0.000 2.604 134 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.205 134 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.205 134 G C 0.254 175.095 174.900 -0.098 0.000 1.186 134 G CA -0.017 45.049 45.100 -0.057 0.000 0.753 134 G HN 0.618 nan 8.290 nan 0.000 0.526 135 T N 3.694 118.150 114.554 -0.163 0.000 2.860 135 T HA 0.503 4.853 4.350 -0.000 0.000 0.299 135 T C 0.241 174.767 174.700 -0.289 0.000 1.045 135 T CA -0.038 61.920 62.100 -0.236 0.000 1.071 135 T CB 1.195 69.866 68.868 -0.328 0.000 0.985 135 T HN 0.252 nan 8.240 nan 0.000 0.537 136 K N 2.332 122.600 120.400 -0.220 0.000 2.322 136 K HA 0.191 4.511 4.320 -0.000 0.000 0.283 136 K C -0.081 176.367 176.600 -0.254 0.000 1.042 136 K CA -0.144 56.042 56.287 -0.169 0.000 0.958 136 K CB 0.356 32.809 32.500 -0.077 0.000 0.984 136 K HN 0.595 nan 8.250 nan 0.000 0.473 137 H N 1.562 120.605 119.070 -0.045 0.000 2.457 137 H HA 0.289 4.845 4.556 -0.000 0.000 0.335 137 H C -0.423 174.942 175.328 0.063 0.000 1.115 137 H CA -0.296 55.718 56.048 -0.058 0.000 1.219 137 H CB 1.794 31.419 29.762 -0.228 0.000 1.471 137 H HN 0.547 nan 8.280 nan 0.000 0.491 138 E N 1.123 121.456 120.200 0.221 0.000 2.288 138 E HA 0.284 4.634 4.350 -0.000 0.000 0.268 138 E C -0.568 176.057 176.600 0.043 0.000 0.885 138 E CA -0.846 55.624 56.400 0.117 0.000 0.767 138 E CB 1.856 31.559 29.700 0.006 0.000 1.220 138 E HN 0.690 nan 8.360 nan 0.000 0.427 139 T N -0.485 113.993 114.554 -0.126 0.000 2.918 139 T HA 0.366 4.716 4.350 -0.000 0.000 0.283 139 T C -0.147 174.400 174.700 -0.255 0.000 1.001 139 T CA -0.714 61.171 62.100 -0.359 0.000 1.041 139 T CB 0.363 69.010 68.868 -0.369 0.000 1.028 139 T HN 0.373 nan 8.240 nan 0.000 0.511 140 W N 2.044 123.322 121.300 -0.037 0.000 2.187 140 W HA 0.364 5.024 4.660 -0.000 0.000 0.348 140 W C 1.295 177.802 176.519 -0.021 0.000 1.282 140 W CA 0.992 58.334 57.345 -0.005 0.000 1.271 140 W CB -0.332 29.125 29.460 -0.004 0.000 1.170 140 W HN 1.450 nan 8.180 nan 0.000 0.583 141 S N 0.000 115.827 115.700 0.212 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 141 S CA 0.000 58.267 58.200 0.112 0.000 1.107 141 S CB 0.000 63.255 63.200 0.092 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517