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 1s1h_1_Q DATA FIRST_RESID 68 DATA SEQUENCE KILTGTVVST KMHRTIVIRR AYLHYIPKYN RYEKRHKNVP VHVSPAFRVQ DATA SEQUENCE VGDIVTVGQC RPISKTVRFN VVKVSA 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 68 K HA 0.000 nan 4.320 nan 0.000 0.000 68 K C 0.000 176.670 176.600 0.117 0.000 0.000 68 K CA 0.000 56.326 56.287 0.066 0.000 0.000 68 K CB 0.000 32.535 32.500 0.059 0.000 0.000 69 I N 0.411 121.040 120.570 0.098 0.000 2.377 69 I HA 0.582 4.752 4.170 0.000 0.000 0.293 69 I C -0.915 175.262 176.117 0.100 0.000 0.987 69 I CA -0.254 61.111 61.300 0.108 0.000 1.185 69 I CB 0.987 39.031 38.000 0.072 0.000 1.341 69 I HN 0.370 nan 8.210 nan 0.000 0.455 70 L N 4.515 125.800 121.223 0.102 0.000 2.309 70 L HA 0.757 5.097 4.340 0.000 0.000 0.261 70 L C -0.326 176.567 176.870 0.038 0.000 1.021 70 L CA -0.686 54.185 54.840 0.051 0.000 0.823 70 L CB 2.633 44.686 42.059 -0.010 0.000 1.366 70 L HN 0.663 nan 8.230 nan 0.000 0.423 71 T N 0.057 114.629 114.554 0.030 0.000 2.863 71 T HA 0.803 5.153 4.350 0.000 0.000 0.285 71 T C -0.197 174.514 174.700 0.018 0.000 1.009 71 T CA -0.535 61.581 62.100 0.027 0.000 0.989 71 T CB 2.119 71.008 68.868 0.035 0.000 1.004 71 T HN 0.892 nan 8.240 nan 0.000 0.455 72 G N 0.933 109.737 108.800 0.006 0.000 2.554 72 G HA2 0.661 4.621 3.960 0.000 0.000 0.306 72 G HA3 0.661 4.621 3.960 0.000 0.000 0.306 72 G C -0.998 173.896 174.900 -0.011 0.000 1.320 72 G CA -0.545 44.554 45.100 -0.002 0.000 0.800 72 G HN 0.872 nan 8.290 nan 0.000 0.481 73 T N -2.392 112.149 114.554 -0.021 0.000 2.912 73 T HA 0.617 4.967 4.350 0.000 0.000 0.288 73 T C -0.543 174.138 174.700 -0.032 0.000 1.030 73 T CA -0.677 61.406 62.100 -0.027 0.000 1.020 73 T CB 1.836 70.684 68.868 -0.035 0.000 1.056 73 T HN 0.730 nan 8.240 nan 0.000 0.480 74 V N 4.049 123.943 119.914 -0.034 0.000 2.352 74 V HA 0.113 4.233 4.120 0.000 0.000 0.253 74 V C 1.783 177.852 176.094 -0.041 0.000 1.083 74 V CA -0.044 62.234 62.300 -0.037 0.000 0.993 74 V CB -0.030 31.767 31.823 -0.043 0.000 1.111 74 V HN 0.909 nan 8.190 nan 0.000 0.490 75 V N 2.135 122.026 119.914 -0.039 0.000 2.488 75 V HA 0.115 4.235 4.120 0.000 0.000 0.246 75 V C 0.926 176.997 176.094 -0.038 0.000 1.046 75 V CA 1.251 63.527 62.300 -0.040 0.000 1.053 75 V CB 0.269 32.068 31.823 -0.039 0.000 0.679 75 V HN 0.655 nan 8.190 nan 0.000 0.458 76 S N -0.190 115.489 115.700 -0.035 0.000 2.619 76 S HA 0.497 4.967 4.470 0.000 0.000 0.280 76 S C 0.637 175.210 174.600 -0.045 0.000 1.150 76 S CA 0.154 58.332 58.200 -0.037 0.000 0.978 76 S CB 1.845 65.029 63.200 -0.026 0.000 1.041 76 S HN 0.721 nan 8.310 nan 0.000 0.485 77 T N 1.914 116.432 114.554 -0.060 0.000 3.065 77 T HA 0.177 4.527 4.350 0.000 0.000 0.252 77 T C 1.457 176.102 174.700 -0.093 0.000 1.099 77 T CA 0.044 62.096 62.100 -0.081 0.000 1.063 77 T CB -0.062 68.750 68.868 -0.094 0.000 0.948 77 T HN 0.436 nan 8.240 nan 0.000 0.506 78 K N 0.949 121.305 120.400 -0.073 0.000 2.063 78 K HA 0.110 4.430 4.320 0.000 0.000 0.208 78 K C 1.128 177.664 176.600 -0.106 0.000 1.048 78 K CA 0.864 57.104 56.287 -0.079 0.000 0.928 78 K CB -0.473 32.003 32.500 -0.039 0.000 0.713 78 K HN 0.505 nan 8.250 nan 0.000 0.442 79 M N -0.019 119.543 119.600 -0.064 0.000 2.163 79 M HA 0.058 4.538 4.480 0.000 0.000 0.305 79 M C -0.116 176.134 176.300 -0.083 0.000 1.166 79 M CA -0.061 55.228 55.300 -0.019 0.000 1.132 79 M CB 0.415 33.036 32.600 0.035 0.000 1.413 79 M HN 0.002 nan 8.290 nan 0.000 0.478 80 H N 0.212 119.281 119.070 -0.001 0.000 2.527 80 H HA 0.341 4.897 4.556 0.000 0.000 0.321 80 H C 0.134 175.448 175.328 -0.022 0.000 1.087 80 H CA 0.006 56.050 56.048 -0.007 0.000 1.337 80 H CB 0.767 30.532 29.762 0.005 0.000 1.440 80 H HN 0.617 nan 8.280 nan 0.000 0.490 81 R N 0.229 120.748 120.500 0.032 0.000 4.016 81 R HA -0.201 4.139 4.340 0.000 0.000 0.385 81 R C -0.871 175.339 176.300 -0.150 0.000 1.158 81 R CA 1.326 57.369 56.100 -0.095 0.000 1.117 81 R CB -1.643 28.625 30.300 -0.054 0.000 1.635 81 R HN 0.851 nan 8.270 nan 0.000 0.560 82 T N -2.126 112.403 114.554 -0.043 0.000 2.903 82 T HA 0.722 5.072 4.350 0.000 0.000 0.299 82 T C -0.514 174.176 174.700 -0.018 0.000 1.093 82 T CA -0.825 61.270 62.100 -0.009 0.000 1.002 82 T CB 2.333 71.234 68.868 0.054 0.000 1.127 82 T HN 0.178 nan 8.240 nan 0.000 0.488 83 I N 0.981 121.549 120.570 -0.003 0.000 2.769 83 I HA 0.701 4.871 4.170 0.000 0.000 0.298 83 I C -1.238 174.878 176.117 -0.001 0.000 1.128 83 I CA -1.208 60.083 61.300 -0.015 0.000 1.031 83 I CB 2.323 40.309 38.000 -0.024 0.000 1.235 83 I HN 0.712 nan 8.210 nan 0.000 0.423 84 V N 8.197 128.104 119.914 -0.011 0.000 2.347 84 V HA 0.593 4.713 4.120 0.000 0.000 0.280 84 V C -0.440 175.642 176.094 -0.019 0.000 1.021 84 V CA -0.441 61.854 62.300 -0.008 0.000 0.847 84 V CB 1.057 32.878 31.823 -0.004 0.000 0.990 84 V HN 0.590 nan 8.190 nan 0.000 0.444 85 I N 4.174 124.728 120.570 -0.026 0.000 2.377 85 I HA 0.658 4.829 4.170 0.000 0.000 0.293 85 I C -0.167 175.930 176.117 -0.033 0.000 0.987 85 I CA -0.830 60.450 61.300 -0.033 0.000 1.185 85 I CB 1.373 39.350 38.000 -0.038 0.000 1.341 85 I HN 0.622 nan 8.210 nan 0.000 0.455 86 R N 5.778 126.264 120.500 -0.025 0.000 2.215 86 R HA 0.410 4.750 4.340 0.000 0.000 0.337 86 R C -0.632 175.673 176.300 0.009 0.000 1.010 86 R CA -0.749 55.347 56.100 -0.006 0.000 0.871 86 R CB 0.660 30.931 30.300 -0.048 0.000 1.134 86 R HN 0.847 nan 8.270 nan 0.000 0.477 87 R N 2.769 123.297 120.500 0.047 0.000 2.349 87 R HA 0.573 4.913 4.340 0.000 0.000 0.299 87 R C -1.168 175.243 176.300 0.185 0.000 1.027 87 R CA -0.553 55.596 56.100 0.082 0.000 0.958 87 R CB 1.516 31.846 30.300 0.049 0.000 1.047 87 R HN 0.444 nan 8.270 nan 0.000 0.468 88 A N 2.976 125.885 122.820 0.148 0.000 2.337 88 A HA 0.705 5.025 4.320 0.000 0.000 0.329 88 A C -1.375 176.320 177.584 0.185 0.000 1.146 88 A CA -0.840 51.263 52.037 0.110 0.000 0.800 88 A CB 0.539 19.550 19.000 0.018 0.000 1.220 88 A HN 0.812 nan 8.150 nan 0.000 0.472 89 Y N 0.336 120.665 120.300 0.048 0.000 2.534 89 Y HA 0.789 5.339 4.550 0.000 0.000 0.345 89 Y C -1.293 174.597 175.900 -0.016 0.000 1.031 89 Y CA -1.776 56.351 58.100 0.046 0.000 1.022 89 Y CB 1.033 39.538 38.460 0.075 0.000 1.292 89 Y HN 0.413 nan 8.280 nan 0.000 0.459 90 L N 4.605 125.864 121.223 0.060 0.000 2.341 90 L HA 0.634 4.975 4.340 0.000 0.000 0.267 90 L C -0.385 176.322 176.870 -0.272 0.000 1.009 90 L CA -0.644 54.019 54.840 -0.297 0.000 0.819 90 L CB 1.857 43.859 42.059 -0.094 0.000 1.323 90 L HN 1.134 nan 8.230 nan 0.000 0.425 91 H N 0.325 118.947 119.070 -0.748 0.000 2.935 91 H HA 0.232 4.788 4.556 0.000 0.000 0.297 91 H C -1.624 173.493 175.328 -0.351 0.000 1.423 91 H CA -0.806 55.027 56.048 -0.358 0.000 1.161 91 H CB 1.062 30.668 29.762 -0.262 0.000 1.841 91 H HN 0.438 nan 8.280 nan 0.000 0.506 92 Y N 1.559 122.004 120.300 0.241 0.000 2.336 92 Y HA 0.479 5.029 4.550 0.000 0.000 0.335 92 Y C 0.805 176.855 175.900 0.251 0.000 1.046 92 Y CA -1.389 56.860 58.100 0.249 0.000 1.198 92 Y CB 0.302 38.909 38.460 0.244 0.000 1.182 92 Y HN 0.608 nan 8.280 nan 0.000 0.502 93 I N 3.606 124.292 120.570 0.193 0.000 2.441 93 I HA 0.321 4.491 4.170 0.000 0.000 0.287 93 I C -1.810 174.414 176.117 0.178 0.000 1.049 93 I CA -2.467 58.924 61.300 0.151 0.000 1.381 93 I CB 1.572 39.682 38.000 0.182 0.000 1.409 93 I HN 0.393 nan 8.210 nan 0.000 0.523 94 P HA -0.209 nan 4.420 nan 0.000 0.215 94 P C 1.096 178.429 177.300 0.055 0.000 1.157 94 P CA 1.774 64.949 63.100 0.124 0.000 0.874 94 P CB 0.208 31.941 31.700 0.054 0.000 0.790 95 K N -0.980 119.396 120.400 -0.039 0.000 1.980 95 K HA -0.109 4.211 4.320 0.000 0.000 0.208 95 K C 2.529 178.969 176.600 -0.268 0.000 1.043 95 K CA 1.501 57.651 56.287 -0.229 0.000 0.938 95 K CB -0.721 31.483 32.500 -0.494 0.000 0.724 95 K HN 0.126 nan 8.250 nan 0.000 0.438 96 Y N 0.697 121.037 120.300 0.066 0.000 2.337 96 Y HA -0.046 4.504 4.550 0.000 0.000 0.293 96 Y C 0.815 176.767 175.900 0.087 0.000 1.123 96 Y CA 0.427 58.565 58.100 0.063 0.000 1.201 96 Y CB -0.088 38.402 38.460 0.049 0.000 1.011 96 Y HN 0.194 nan 8.280 nan 0.000 0.545 97 N N -0.582 118.266 118.700 0.247 0.000 2.909 97 N HA -0.237 4.503 4.740 0.000 0.000 0.242 97 N C 0.305 175.971 175.510 0.260 0.000 0.975 97 N CA 0.925 54.128 53.050 0.254 0.000 0.921 97 N CB -1.007 37.590 38.487 0.184 0.000 1.112 97 N HN 0.372 nan 8.380 nan 0.000 0.581 98 R N 0.325 120.974 120.500 0.248 0.000 2.694 98 R HA 0.072 4.412 4.340 0.000 0.000 0.268 98 R C -0.417 176.005 176.300 0.203 0.000 1.061 98 R CA -0.134 56.080 56.100 0.190 0.000 1.133 98 R CB 0.222 30.589 30.300 0.112 0.000 1.020 98 R HN 0.092 nan 8.270 nan 0.000 0.475 99 Y N 3.187 123.510 120.300 0.039 0.000 2.425 99 Y HA 0.173 4.723 4.550 0.000 0.000 0.347 99 Y C -0.599 175.254 175.900 -0.078 0.000 0.976 99 Y CA -0.093 58.010 58.100 0.005 0.000 1.190 99 Y CB 0.641 39.112 38.460 0.019 0.000 1.136 99 Y HN 0.518 nan 8.280 nan 0.000 0.517 100 E N 5.259 125.195 120.200 -0.440 0.000 2.207 100 E HA 0.292 4.642 4.350 0.000 0.000 0.270 100 E C -1.125 175.084 176.600 -0.652 0.000 0.927 100 E CA -0.944 55.209 56.400 -0.412 0.000 0.799 100 E CB 1.887 31.405 29.700 -0.303 0.000 1.172 100 E HN 0.643 nan 8.360 nan 0.000 0.404 101 K N 1.550 121.694 120.400 -0.427 0.000 2.345 101 K HA 0.747 5.067 4.320 0.000 0.000 0.255 101 K C -0.378 175.965 176.600 -0.428 0.000 0.934 101 K CA -0.778 55.242 56.287 -0.445 0.000 0.801 101 K CB 2.229 34.572 32.500 -0.262 0.000 1.137 101 K HN 0.253 nan 8.250 nan 0.000 0.424 102 R N 1.031 121.112 120.500 -0.698 0.000 2.774 102 R HA 0.366 4.706 4.340 0.000 0.000 0.272 102 R C -1.390 174.216 176.300 -1.156 0.000 1.000 102 R CA -0.989 54.692 56.100 -0.697 0.000 0.906 102 R CB 1.831 31.897 30.300 -0.390 0.000 1.227 102 R HN 0.971 nan 8.270 nan 0.000 0.468 103 H N -0.864 117.917 119.070 -0.482 0.000 2.797 103 H HA 0.652 5.208 4.556 0.000 0.000 0.372 103 H C -1.329 174.054 175.328 0.092 0.000 1.168 103 H CA -1.181 54.735 56.048 -0.221 0.000 1.163 103 H CB 1.562 31.249 29.762 -0.125 0.000 1.778 103 H HN 0.522 nan 8.280 nan 0.000 0.551 104 K N 1.304 121.916 120.400 0.354 0.000 2.482 104 K HA 0.532 4.852 4.320 0.000 0.000 0.257 104 K C -1.453 175.240 176.600 0.155 0.000 0.969 104 K CA -1.064 55.347 56.287 0.207 0.000 0.842 104 K CB 1.875 34.459 32.500 0.139 0.000 1.359 104 K HN 0.634 nan 8.250 nan 0.000 0.441 105 N N 0.386 119.139 118.700 0.089 0.000 2.400 105 N HA 0.441 5.181 4.740 0.000 0.000 0.288 105 N C -1.552 173.946 175.510 -0.019 0.000 1.024 105 N CA -0.721 52.352 53.050 0.038 0.000 0.894 105 N CB 2.147 40.660 38.487 0.044 0.000 1.173 105 N HN 0.299 nan 8.380 nan 0.000 0.487 106 V N 2.945 122.817 119.914 -0.070 0.000 2.656 106 V HA 0.529 4.649 4.120 0.000 0.000 0.307 106 V C -2.334 173.735 176.094 -0.043 0.000 1.051 106 V CA -1.863 60.371 62.300 -0.111 0.000 0.893 106 V CB 2.169 33.785 31.823 -0.346 0.000 0.999 106 V HN 0.568 nan 8.190 nan 0.000 0.426 107 P HA 0.386 nan 4.420 nan 0.000 0.286 107 P C -0.981 176.383 177.300 0.106 0.000 1.269 107 P CA -0.089 63.045 63.100 0.056 0.000 0.787 107 P CB 1.147 32.890 31.700 0.071 0.000 0.920 108 V N 3.422 123.396 119.914 0.099 0.000 2.680 108 V HA 0.259 4.379 4.120 0.000 0.000 0.309 108 V C -0.079 176.107 176.094 0.152 0.000 1.052 108 V CA -0.738 61.654 62.300 0.153 0.000 0.908 108 V CB 1.582 33.475 31.823 0.115 0.000 1.001 108 V HN 0.539 nan 8.190 nan 0.000 0.431 109 H N 2.510 121.630 119.070 0.084 0.000 2.767 109 H HA 0.488 5.045 4.556 0.000 0.000 0.316 109 H C -0.519 174.841 175.328 0.053 0.000 1.059 109 H CA 0.334 56.419 56.048 0.062 0.000 1.461 109 H CB 1.279 31.074 29.762 0.054 0.000 1.475 109 H HN 0.422 nan 8.280 nan 0.000 0.531 110 V N 5.554 125.275 119.914 -0.321 0.000 2.357 110 V HA 0.198 4.318 4.120 0.000 0.000 0.281 110 V C 0.362 176.251 176.094 -0.341 0.000 1.015 110 V CA 0.034 62.205 62.300 -0.215 0.000 0.827 110 V CB 1.111 32.870 31.823 -0.107 0.000 1.018 110 V HN 1.013 nan 8.190 nan 0.000 0.432 111 S N 6.634 122.186 115.700 -0.246 0.000 2.345 111 S HA 0.029 4.499 4.470 0.000 0.000 0.219 111 S C -0.693 173.884 174.600 -0.039 0.000 1.031 111 S CA 1.780 59.892 58.200 -0.146 0.000 0.984 111 S CB -0.717 62.505 63.200 0.037 0.000 0.874 111 S HN 0.794 nan 8.310 nan 0.000 0.451 112 P HA 0.195 nan 4.420 nan 0.000 0.223 112 P C 0.679 178.028 177.300 0.081 0.000 1.151 112 P CA 1.205 64.340 63.100 0.058 0.000 0.787 112 P CB -0.128 31.626 31.700 0.091 0.000 0.788 113 A N -3.531 119.309 122.820 0.034 0.000 2.861 113 A HA -0.252 4.068 4.320 0.000 0.000 0.261 113 A C 0.970 178.604 177.584 0.083 0.000 1.351 113 A CA 1.468 53.519 52.037 0.023 0.000 0.904 113 A CB -2.712 16.308 19.000 0.034 0.000 1.076 113 A HN 0.376 nan 8.150 nan 0.000 0.729 114 F N -2.026 117.905 119.950 -0.031 0.000 2.871 114 F HA 0.351 4.878 4.527 0.000 0.000 0.344 114 F C 1.487 177.275 175.800 -0.020 0.000 1.078 114 F CA 0.808 58.794 58.000 -0.023 0.000 1.149 114 F CB 0.201 39.193 39.000 -0.015 0.000 1.087 114 F HN 0.171 nan 8.300 nan 0.000 0.557 115 R N 1.171 121.729 120.500 0.096 0.000 2.070 115 R HA 0.009 4.349 4.340 0.000 0.000 0.233 115 R C -0.248 176.032 176.300 -0.033 0.000 1.137 115 R CA 2.065 58.201 56.100 0.061 0.000 0.945 115 R CB -0.610 29.715 30.300 0.042 0.000 0.845 115 R HN 0.082 nan 8.270 nan 0.000 0.430 116 V N 1.253 121.120 119.914 -0.077 0.000 2.604 116 V HA 0.423 4.543 4.120 0.000 0.000 0.305 116 V C -1.233 174.774 176.094 -0.145 0.000 1.043 116 V CA -0.741 61.503 62.300 -0.093 0.000 0.888 116 V CB 1.896 33.687 31.823 -0.054 0.000 0.995 116 V HN 0.484 nan 8.190 nan 0.000 0.429 117 Q N 2.995 122.701 119.800 -0.158 0.000 2.306 117 Q HA 0.564 4.904 4.340 0.000 0.000 0.269 117 Q C -0.852 175.083 176.000 -0.109 0.000 1.053 117 Q CA -0.868 54.835 55.803 -0.167 0.000 0.879 117 Q CB 2.479 31.095 28.738 -0.202 0.000 1.344 117 Q HN 0.673 nan 8.270 nan 0.000 0.464 118 V N 0.485 120.341 119.914 -0.097 0.000 2.740 118 V HA 0.310 4.430 4.120 0.000 0.000 0.303 118 V C 0.943 176.999 176.094 -0.063 0.000 1.054 118 V CA 2.220 64.477 62.300 -0.072 0.000 1.106 118 V CB 0.352 32.137 31.823 -0.064 0.000 0.957 118 V HN 1.033 nan 8.190 nan 0.000 0.486 119 G N 4.292 113.061 108.800 -0.051 0.000 2.213 119 G HA2 -0.172 3.788 3.960 0.000 0.000 0.226 119 G HA3 -0.172 3.788 3.960 0.000 0.000 0.226 119 G C -0.018 174.859 174.900 -0.039 0.000 0.992 119 G CA 0.133 45.207 45.100 -0.044 0.000 0.632 119 G HN 0.728 nan 8.290 nan 0.000 0.511 120 D N 0.480 120.854 120.400 -0.042 0.000 2.339 120 D HA 0.545 5.185 4.640 0.000 0.000 0.245 120 D C 0.371 176.656 176.300 -0.024 0.000 1.115 120 D CA 0.080 54.060 54.000 -0.033 0.000 0.917 120 D CB 1.139 41.918 40.800 -0.036 0.000 1.192 120 D HN 0.145 nan 8.370 nan 0.000 0.428 121 I N 1.424 121.985 120.570 -0.014 0.000 2.336 121 I HA 0.232 4.402 4.170 0.000 0.000 0.292 121 I C 0.215 176.332 176.117 -0.001 0.000 0.991 121 I CA -0.623 60.672 61.300 -0.008 0.000 1.227 121 I CB 1.348 39.346 38.000 -0.002 0.000 1.366 121 I HN 0.084 nan 8.210 nan 0.000 0.466 122 V N 1.656 121.572 119.914 0.003 0.000 3.102 122 V HA 0.877 4.997 4.120 0.000 0.000 0.312 122 V C -0.232 175.875 176.094 0.022 0.000 1.135 122 V CA -0.745 61.563 62.300 0.013 0.000 1.022 122 V CB 1.871 33.702 31.823 0.013 0.000 1.056 122 V HN 0.746 nan 8.190 nan 0.000 0.436 123 T N -0.180 114.395 114.554 0.035 0.000 2.771 123 T HA 0.713 5.063 4.350 0.000 0.000 0.281 123 T C -0.475 174.268 174.700 0.072 0.000 0.982 123 T CA -0.544 61.585 62.100 0.048 0.000 0.978 123 T CB 1.346 70.243 68.868 0.049 0.000 0.930 123 T HN 1.175 nan 8.240 nan 0.000 0.447 124 V N 2.458 122.428 119.914 0.093 0.000 2.713 124 V HA 0.886 5.006 4.120 0.000 0.000 0.307 124 V C 0.404 176.654 176.094 0.260 0.000 1.052 124 V CA -0.091 62.314 62.300 0.175 0.000 0.967 124 V CB 1.517 33.424 31.823 0.139 0.000 1.019 124 V HN 1.286 nan 8.190 nan 0.000 0.459 125 G N 3.504 112.480 108.800 0.293 0.000 2.571 125 G HA2 0.454 4.414 3.960 0.000 0.000 0.304 125 G HA3 0.454 4.414 3.960 0.000 0.000 0.304 125 G C -1.006 173.880 174.900 -0.023 0.000 1.314 125 G CA -0.615 44.583 45.100 0.163 0.000 0.975 125 G HN 0.813 nan 8.290 nan 0.000 0.485 126 Q N -0.060 119.612 119.800 -0.214 0.000 2.300 126 Q HA 0.365 4.705 4.340 0.000 0.000 0.280 126 Q C -0.428 175.349 176.000 -0.372 0.000 1.033 126 Q CA -0.068 55.383 55.803 -0.586 0.000 0.903 126 Q CB 0.656 29.193 28.738 -0.335 0.000 1.195 126 Q HN 0.534 nan 8.270 nan 0.000 0.386 127 C N 3.615 122.659 119.300 -0.428 0.000 3.259 127 C HA 0.613 5.073 4.460 0.000 0.000 0.328 127 C C -0.536 174.332 174.990 -0.203 0.000 1.425 127 C CA -0.798 58.084 59.018 -0.227 0.000 1.465 127 C CB 1.909 29.558 27.740 -0.152 0.000 1.890 127 C HN 1.135 nan 8.230 nan 0.000 0.450 128 R N 1.320 121.740 120.500 -0.133 0.000 2.615 128 R HA 0.365 4.705 4.340 0.000 0.000 0.270 128 R C -2.391 173.849 176.300 -0.101 0.000 1.081 128 R CA -0.614 55.422 56.100 -0.107 0.000 1.154 128 R CB 0.372 30.623 30.300 -0.081 0.000 1.063 128 R HN 0.483 nan 8.270 nan 0.000 0.519 129 P HA 0.003 nan 4.420 nan 0.000 0.265 129 P C -0.050 177.212 177.300 -0.063 0.000 1.222 129 P CA 0.500 63.566 63.100 -0.057 0.000 0.767 129 P CB 0.359 32.037 31.700 -0.036 0.000 0.801 130 I N 0.476 121.004 120.570 -0.069 0.000 2.333 130 I HA -0.068 4.102 4.170 0.000 0.000 0.246 130 I C 1.286 177.374 176.117 -0.048 0.000 1.106 130 I CA 1.323 62.559 61.300 -0.107 0.000 1.411 130 I CB 0.011 37.908 38.000 -0.172 0.000 1.082 130 I HN 0.341 nan 8.210 nan 0.000 0.420 131 S N -0.724 114.974 115.700 -0.003 0.000 2.705 131 S HA 0.363 4.833 4.470 0.000 0.000 0.280 131 S C -0.846 173.769 174.600 0.023 0.000 1.174 131 S CA -0.844 57.368 58.200 0.019 0.000 0.823 131 S CB 1.450 64.681 63.200 0.051 0.000 1.162 131 S HN 0.042 nan 8.310 nan 0.000 0.487 132 K N 0.788 121.203 120.400 0.026 0.000 2.326 132 K HA 0.328 4.648 4.320 0.000 0.000 0.275 132 K C -0.434 176.189 176.600 0.038 0.000 1.018 132 K CA 0.778 57.081 56.287 0.026 0.000 0.962 132 K CB 0.163 32.676 32.500 0.021 0.000 0.953 132 K HN 0.739 nan 8.250 nan 0.000 0.475 133 T N 0.087 114.666 114.554 0.041 0.000 3.970 133 T HA -0.162 4.188 4.350 0.000 0.000 0.361 133 T C -0.756 173.990 174.700 0.076 0.000 0.758 133 T CA 0.803 62.935 62.100 0.054 0.000 1.940 133 T CB -1.392 67.503 68.868 0.045 0.000 1.821 133 T HN 0.407 nan 8.240 nan 0.000 0.818 134 V N 1.025 120.990 119.914 0.086 0.000 2.739 134 V HA 0.601 4.721 4.120 0.000 0.000 0.293 134 V C -0.955 175.206 176.094 0.112 0.000 1.199 134 V CA -0.777 61.597 62.300 0.124 0.000 0.931 134 V CB 1.675 33.566 31.823 0.114 0.000 1.052 134 V HN 0.318 nan 8.190 nan 0.000 0.441 135 R N 5.819 126.438 120.500 0.197 0.000 2.661 135 R HA 0.404 4.744 4.340 0.000 0.000 0.429 135 R C -1.315 174.860 176.300 -0.209 0.000 1.044 135 R CA 0.051 56.148 56.100 -0.004 0.000 1.065 135 R CB 0.677 30.929 30.300 -0.081 0.000 1.377 135 R HN 0.536 nan 8.270 nan 0.000 0.600 136 F N -0.086 119.878 119.950 0.022 0.000 2.619 136 F HA 0.397 4.924 4.527 0.000 0.000 0.308 136 F C -0.027 175.806 175.800 0.055 0.000 1.097 136 F CA -0.941 57.076 58.000 0.029 0.000 0.953 136 F CB 2.078 41.094 39.000 0.027 0.000 1.287 136 F HN -0.183 nan 8.300 nan 0.000 0.446 137 N N 0.695 119.522 118.700 0.212 0.000 2.240 137 N HA 0.510 5.250 4.740 0.000 0.000 0.302 137 N C -1.481 174.126 175.510 0.162 0.000 1.106 137 N CA -0.547 52.609 53.050 0.177 0.000 0.778 137 N CB 2.401 40.956 38.487 0.113 0.000 1.431 137 N HN 0.425 nan 8.380 nan 0.000 0.479 138 V N 1.646 121.638 119.914 0.130 0.000 2.415 138 V HA 0.165 4.285 4.120 0.000 0.000 0.267 138 V C 1.531 177.674 176.094 0.081 0.000 1.042 138 V CA -0.473 61.883 62.300 0.094 0.000 1.000 138 V CB 0.057 31.917 31.823 0.061 0.000 1.015 138 V HN 0.421 nan 8.190 nan 0.000 0.478 139 V N 4.253 124.215 119.914 0.080 0.000 2.261 139 V HA -0.040 4.080 4.120 0.000 0.000 0.246 139 V C 1.021 177.145 176.094 0.050 0.000 1.047 139 V CA 2.452 64.790 62.300 0.064 0.000 1.015 139 V CB -1.047 30.814 31.823 0.063 0.000 0.642 139 V HN 1.237 nan 8.190 nan 0.000 0.446 140 K N -2.207 118.220 120.400 0.045 0.000 2.842 140 K HA 0.447 4.767 4.320 0.000 0.000 0.293 140 K C -1.570 175.047 176.600 0.029 0.000 1.068 140 K CA -0.774 55.535 56.287 0.036 0.000 0.827 140 K CB 1.875 34.395 32.500 0.033 0.000 1.524 140 K HN -0.232 nan 8.250 nan 0.000 0.368 141 V N 1.707 121.635 119.914 0.023 0.000 2.383 141 V HA 0.179 4.299 4.120 0.000 0.000 0.275 141 V C 1.044 177.148 176.094 0.016 0.000 1.036 141 V CA 0.431 62.741 62.300 0.016 0.000 0.889 141 V CB 1.113 32.943 31.823 0.012 0.000 0.985 141 V HN 0.917 nan 8.190 nan 0.000 0.459 142 S N 5.420 121.128 115.700 0.014 0.000 2.368 142 S HA 0.089 4.559 4.470 0.000 0.000 0.224 142 S C 1.144 175.751 174.600 0.011 0.000 1.029 142 S CA 1.038 59.246 58.200 0.015 0.000 0.988 142 S CB -0.119 63.090 63.200 0.015 0.000 0.838 142 S HN 1.173 nan 8.310 nan 0.000 0.462 143 A N 0.000 122.824 122.820 0.006 0.000 2.254 143 A HA 0.000 4.320 4.320 0.000 0.000 0.244 143 A CA 0.000 52.039 52.037 0.004 0.000 0.836 143 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486