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 1b4b_1_A DATA FIRST_RESID 79 DATA SEQUENCE ALVDVFIKLD GTGNLLVLRT LPGNAHAIGV LLDNLDWDEI VGTICGDDTC DATA SEQUENCE LIICRTPKDA KKVSNQLLSM L 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 79 A HA 0.000 nan 4.320 nan 0.000 0.000 79 A C 0.000 177.601 177.584 0.029 0.000 0.000 79 A CA 0.000 52.046 52.037 0.016 0.000 0.000 79 A CB 0.000 19.005 19.000 0.009 0.000 0.000 80 L N 1.114 122.353 121.223 0.026 0.000 2.013 80 L HA -0.086 4.254 4.340 -0.001 0.000 0.212 80 L C 2.221 179.144 176.870 0.089 0.000 1.073 80 L CA 2.882 57.756 54.840 0.056 0.000 0.753 80 L CB -0.617 41.454 42.059 0.021 0.000 0.890 80 L HN 0.618 nan 8.230 nan 0.000 0.432 81 V N -0.276 119.657 119.914 0.031 0.000 2.720 81 V HA -0.237 3.882 4.120 -0.001 0.000 0.256 81 V C 1.882 178.025 176.094 0.083 0.000 1.082 81 V CA 2.127 64.452 62.300 0.041 0.000 1.101 81 V CB -0.672 31.147 31.823 -0.007 0.000 0.693 81 V HN 0.563 nan 8.190 nan 0.000 0.479 82 D N -0.101 120.338 120.400 0.065 0.000 2.277 82 D HA -0.047 4.593 4.640 -0.001 0.000 0.208 82 D C 1.712 178.052 176.300 0.067 0.000 0.962 82 D CA 1.791 55.825 54.000 0.056 0.000 0.865 82 D CB 0.471 41.293 40.800 0.037 0.000 0.939 82 D HN 0.640 nan 8.370 nan 0.000 0.510 83 V N -2.866 117.104 119.914 0.092 0.000 3.485 83 V HA 0.268 4.388 4.120 -0.001 0.000 0.280 83 V C 0.542 176.696 176.094 0.099 0.000 1.495 83 V CA -0.650 61.695 62.300 0.076 0.000 1.018 83 V CB -0.593 31.262 31.823 0.052 0.000 0.818 83 V HN -0.133 nan 8.190 nan 0.000 0.436 84 F N 1.335 121.284 119.950 -0.000 0.000 2.607 84 F HA 0.372 4.899 4.527 -0.001 0.000 0.374 84 F C 1.029 176.830 175.800 0.002 0.000 1.104 84 F CA 0.944 58.944 58.000 0.001 0.000 1.296 84 F CB 0.698 39.701 39.000 0.005 0.000 1.085 84 F HN -0.013 nan 8.300 nan 0.000 0.584 85 I N 2.424 122.603 120.570 -0.652 0.000 4.228 85 I HA 0.160 4.329 4.170 -0.001 0.000 0.298 85 I C -0.397 175.374 176.117 -0.576 0.000 1.206 85 I CA -0.146 60.914 61.300 -0.400 0.000 1.322 85 I CB 0.527 38.382 38.000 -0.241 0.000 1.411 85 I HN 0.494 nan 8.210 nan 0.000 0.454 86 K N 1.142 120.946 120.400 -0.992 0.000 2.598 86 K HA 0.432 4.751 4.320 -0.001 0.000 0.271 86 K C -2.111 174.176 176.600 -0.521 0.000 0.947 86 K CA -0.535 55.407 56.287 -0.576 0.000 0.854 86 K CB 2.563 34.917 32.500 -0.243 0.000 1.401 86 K HN -0.077 nan 8.250 nan 0.000 0.415 87 L N 3.608 124.794 121.223 -0.063 0.000 2.406 87 L HA 0.475 4.815 4.340 -0.001 0.000 0.270 87 L C -1.378 175.536 176.870 0.074 0.000 0.982 87 L CA -0.477 54.422 54.840 0.100 0.000 0.843 87 L CB 1.434 43.718 42.059 0.376 0.000 1.225 87 L HN 0.791 nan 8.230 nan 0.000 0.412 88 D N 1.947 122.364 120.400 0.028 0.000 2.525 88 D HA 0.883 5.522 4.640 -0.001 0.000 0.249 88 D C -0.371 175.946 176.300 0.029 0.000 1.072 88 D CA -0.063 53.952 54.000 0.024 0.000 1.067 88 D CB 2.757 43.558 40.800 0.001 0.000 1.282 88 D HN 0.673 nan 8.370 nan 0.000 0.587 89 G N -1.104 107.710 108.800 0.023 0.000 2.489 89 G HA2 0.524 4.484 3.960 -0.001 0.000 0.291 89 G HA3 0.524 4.484 3.960 -0.001 0.000 0.291 89 G C -1.780 173.130 174.900 0.017 0.000 1.487 89 G CA -0.553 44.561 45.100 0.023 0.000 0.795 89 G HN 0.398 nan 8.290 nan 0.000 0.513 90 T N -0.013 114.551 114.554 0.016 0.000 3.172 90 T HA 0.658 5.007 4.350 -0.001 0.000 0.320 90 T C 0.876 175.583 174.700 0.013 0.000 1.085 90 T CA 0.662 62.769 62.100 0.012 0.000 1.052 90 T CB 1.073 69.946 68.868 0.008 0.000 1.107 90 T HN 2.434 nan 8.240 nan 0.000 0.458 91 G N 4.089 112.897 108.800 0.012 0.000 2.651 91 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.315 91 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.315 91 G C 0.787 175.697 174.900 0.016 0.000 1.258 91 G CA 0.646 45.754 45.100 0.012 0.000 1.002 91 G HN 1.050 nan 8.290 nan 0.000 0.551 92 N N 1.122 119.832 118.700 0.016 0.000 2.383 92 N HA 0.145 4.885 4.740 -0.001 0.000 0.192 92 N C 0.589 176.114 175.510 0.024 0.000 1.141 92 N CA 0.404 53.467 53.050 0.021 0.000 0.851 92 N CB -0.060 38.438 38.487 0.019 0.000 0.976 92 N HN 0.613 nan 8.380 nan 0.000 0.465 93 L N 0.780 122.015 121.223 0.021 0.000 2.317 93 L HA 0.518 4.857 4.340 -0.001 0.000 0.281 93 L C -0.294 176.591 176.870 0.025 0.000 1.024 93 L CA -0.780 54.072 54.840 0.020 0.000 0.810 93 L CB 1.975 44.041 42.059 0.012 0.000 1.240 93 L HN -0.117 nan 8.230 nan 0.000 0.427 94 L N 3.427 124.667 121.223 0.029 0.000 2.365 94 L HA 0.590 4.930 4.340 -0.001 0.000 0.273 94 L C -0.798 176.084 176.870 0.020 0.000 1.000 94 L CA -0.878 53.983 54.840 0.035 0.000 0.819 94 L CB 2.517 44.611 42.059 0.059 0.000 1.284 94 L HN 0.260 nan 8.230 nan 0.000 0.418 95 V N 4.578 124.500 119.914 0.013 0.000 2.326 95 V HA 0.331 4.451 4.120 -0.001 0.000 0.281 95 V C -0.125 175.956 176.094 -0.021 0.000 1.015 95 V CA -0.342 61.952 62.300 -0.009 0.000 0.823 95 V CB 1.815 33.628 31.823 -0.017 0.000 1.009 95 V HN 0.525 nan 8.190 nan 0.000 0.436 96 L N 5.926 127.133 121.223 -0.027 0.000 2.257 96 L HA 0.549 4.888 4.340 -0.001 0.000 0.290 96 L C 0.372 177.171 176.870 -0.118 0.000 1.044 96 L CA -0.293 54.514 54.840 -0.055 0.000 0.810 96 L CB 0.671 42.736 42.059 0.010 0.000 1.193 96 L HN 0.571 nan 8.230 nan 0.000 0.425 97 R N 2.733 123.105 120.500 -0.213 0.000 2.346 97 R HA 0.470 4.810 4.340 -0.001 0.000 0.311 97 R C -0.364 175.787 176.300 -0.248 0.000 0.983 97 R CA -0.185 55.796 56.100 -0.197 0.000 0.880 97 R CB 1.642 31.830 30.300 -0.186 0.000 1.100 97 R HN 0.767 nan 8.270 nan 0.000 0.453 98 T N 0.039 114.505 114.554 -0.146 0.000 2.773 98 T HA 0.447 4.797 4.350 -0.001 0.000 0.278 98 T C 0.343 175.001 174.700 -0.069 0.000 1.011 98 T CA -0.861 61.175 62.100 -0.106 0.000 1.014 98 T CB 0.760 69.599 68.868 -0.048 0.000 1.293 98 T HN 0.318 nan 8.240 nan 0.000 0.554 99 L N 1.557 122.759 121.223 -0.036 0.000 2.473 99 L HA 0.337 4.676 4.340 -0.001 0.000 0.268 99 L C -2.080 174.781 176.870 -0.016 0.000 1.215 99 L CA -2.073 52.754 54.840 -0.021 0.000 0.823 99 L CB 0.100 42.157 42.059 -0.003 0.000 1.099 99 L HN 0.528 nan 8.230 nan 0.000 0.483 100 P HA -0.015 nan 4.420 nan 0.000 0.262 100 P C 0.614 177.916 177.300 0.003 0.000 1.182 100 P CA 0.843 63.940 63.100 -0.006 0.000 0.761 100 P CB 0.511 32.208 31.700 -0.005 0.000 0.795 101 G N 3.082 111.888 108.800 0.011 0.000 2.189 101 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.267 101 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.267 101 G C 0.810 175.729 174.900 0.032 0.000 0.975 101 G CA -0.044 45.070 45.100 0.024 0.000 0.644 101 G HN 0.618 nan 8.290 nan 0.000 0.537 102 N N 0.068 118.781 118.700 0.022 0.000 2.203 102 N HA 0.333 5.073 4.740 -0.001 0.000 0.207 102 N C 2.244 177.767 175.510 0.021 0.000 1.130 102 N CA 0.673 53.738 53.050 0.025 0.000 0.861 102 N CB 0.281 38.778 38.487 0.017 0.000 1.005 102 N HN 0.519 nan 8.380 nan 0.000 0.507 103 A N 0.765 123.592 122.820 0.012 0.000 1.858 103 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 103 A C 1.690 179.237 177.584 -0.062 0.000 1.190 103 A CA 1.422 53.435 52.037 -0.041 0.000 0.617 103 A CB -0.803 18.153 19.000 -0.074 0.000 0.827 103 A HN 0.297 nan 8.150 nan 0.000 0.443 104 H N -0.715 118.347 119.070 -0.015 0.000 2.491 104 H HA 0.114 4.670 4.556 -0.000 0.000 0.290 104 H C 2.310 177.628 175.328 -0.017 0.000 1.050 104 H CA 1.136 57.174 56.048 -0.016 0.000 1.309 104 H CB -0.002 29.751 29.762 -0.014 0.000 1.392 104 H HN 0.539 nan 8.280 nan 0.000 0.554 105 A N 0.545 123.419 122.820 0.090 0.000 1.898 105 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 105 A C 2.034 179.627 177.584 0.016 0.000 1.181 105 A CA 1.230 53.295 52.037 0.046 0.000 0.620 105 A CB -0.188 18.833 19.000 0.035 0.000 0.819 105 A HN 0.272 nan 8.150 nan 0.000 0.442 106 I N -0.101 120.470 120.570 0.002 0.000 2.500 106 I HA -0.091 4.078 4.170 -0.001 0.000 0.252 106 I C 2.600 178.688 176.117 -0.048 0.000 1.142 106 I CA 1.212 62.502 61.300 -0.017 0.000 1.451 106 I CB -1.849 36.149 38.000 -0.004 0.000 1.093 106 I HN 0.339 nan 8.210 nan 0.000 0.430 107 G N 0.606 109.371 108.800 -0.059 0.000 2.422 107 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.218 107 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.218 107 G C 1.842 176.710 174.900 -0.053 0.000 1.146 107 G CA 0.762 45.812 45.100 -0.084 0.000 0.769 107 G HN 0.264 nan 8.290 nan 0.000 0.547 108 V N 0.629 120.532 119.914 -0.018 0.000 2.358 108 V HA -0.105 4.015 4.120 -0.001 0.000 0.246 108 V C 2.647 178.709 176.094 -0.054 0.000 1.047 108 V CA 1.589 63.880 62.300 -0.016 0.000 1.035 108 V CB -0.298 31.529 31.823 0.007 0.000 0.658 108 V HN 0.391 nan 8.190 nan 0.000 0.452 109 L N -0.402 120.782 121.223 -0.064 0.000 1.994 109 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 109 L C 2.230 178.994 176.870 -0.177 0.000 1.071 109 L CA 2.021 56.801 54.840 -0.100 0.000 0.745 109 L CB -0.799 41.210 42.059 -0.083 0.000 0.892 109 L HN 0.121 nan 8.230 nan 0.000 0.431 110 L N -0.005 121.105 121.223 -0.188 0.000 1.989 110 L HA -0.234 4.106 4.340 -0.001 0.000 0.211 110 L C 2.385 179.103 176.870 -0.253 0.000 1.071 110 L CA 1.814 56.490 54.840 -0.274 0.000 0.749 110 L CB -1.710 40.236 42.059 -0.188 0.000 0.890 110 L HN 0.361 nan 8.230 nan 0.000 0.431 111 D N -0.695 119.615 120.400 -0.149 0.000 2.218 111 D HA -0.146 4.494 4.640 -0.001 0.000 0.204 111 D C 1.828 178.063 176.300 -0.107 0.000 0.976 111 D CA 0.687 54.624 54.000 -0.106 0.000 0.853 111 D CB -0.124 40.641 40.800 -0.058 0.000 0.939 111 D HN 0.324 nan 8.370 nan 0.000 0.481 112 N N 0.050 118.677 118.700 -0.121 0.000 2.457 112 N HA 0.014 4.754 4.740 -0.001 0.000 0.180 112 N C 1.879 177.313 175.510 -0.127 0.000 1.050 112 N CA 0.123 53.114 53.050 -0.097 0.000 0.906 112 N CB 0.104 38.545 38.487 -0.076 0.000 0.968 112 N HN 0.285 nan 8.380 nan 0.000 0.445 113 L N 0.181 121.251 121.223 -0.255 0.000 2.179 113 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 113 L C 0.284 177.046 176.870 -0.181 0.000 1.096 113 L CA 0.410 55.036 54.840 -0.357 0.000 0.779 113 L CB -0.556 40.893 42.059 -1.018 0.000 0.922 113 L HN 0.109 nan 8.230 nan 0.000 0.443 114 D N -0.718 119.592 120.400 -0.149 0.000 2.686 114 D HA -0.216 4.423 4.640 -0.001 0.000 0.235 114 D C -0.608 175.791 176.300 0.166 0.000 1.160 114 D CA 0.201 54.203 54.000 0.003 0.000 0.645 114 D CB -0.593 40.225 40.800 0.030 0.000 1.039 114 D HN 0.070 nan 8.370 nan 0.000 0.423 115 W N 0.896 122.198 121.300 0.003 0.000 2.253 115 W HA 0.225 4.885 4.660 0.000 0.000 0.322 115 W C 1.471 177.992 176.519 0.002 0.000 1.342 115 W CA -0.748 56.599 57.345 0.002 0.000 1.218 115 W CB 0.262 29.723 29.460 0.002 0.000 1.205 115 W HN 0.071 nan 8.180 nan 0.000 0.551 116 D N 1.963 122.489 120.400 0.210 0.000 2.221 116 D HA -0.197 4.443 4.640 -0.001 0.000 0.204 116 D C 1.468 177.830 176.300 0.103 0.000 0.982 116 D CA 1.556 55.624 54.000 0.113 0.000 0.857 116 D CB 0.004 40.840 40.800 0.060 0.000 0.934 116 D HN 0.484 nan 8.370 nan 0.000 0.475 117 E N 0.118 120.393 120.200 0.126 0.000 2.204 117 E HA 0.035 4.385 4.350 -0.001 0.000 0.194 117 E C 0.647 177.319 176.600 0.120 0.000 0.989 117 E CA 0.305 56.766 56.400 0.102 0.000 0.824 117 E CB 0.135 29.888 29.700 0.087 0.000 0.756 117 E HN 0.335 nan 8.360 nan 0.000 0.477 118 I N 1.158 121.826 120.570 0.164 0.000 2.312 118 I HA -0.010 4.160 4.170 -0.001 0.000 0.291 118 I C 0.900 177.059 176.117 0.070 0.000 1.031 118 I CA -0.352 61.017 61.300 0.114 0.000 1.293 118 I CB 1.485 39.552 38.000 0.112 0.000 1.403 118 I HN -0.108 nan 8.210 nan 0.000 0.484 119 V N 5.702 125.645 119.914 0.049 0.000 2.453 119 V HA 0.110 4.230 4.120 -0.001 0.000 0.247 119 V C 1.090 177.197 176.094 0.022 0.000 1.048 119 V CA 1.265 63.585 62.300 0.033 0.000 1.049 119 V CB -0.657 31.182 31.823 0.026 0.000 0.672 119 V HN 0.974 nan 8.190 nan 0.000 0.457 120 G N -1.815 106.994 108.800 0.016 0.000 2.451 120 G HA2 0.507 4.466 3.960 -0.001 0.000 0.292 120 G HA3 0.507 4.466 3.960 -0.001 0.000 0.292 120 G C -1.358 173.536 174.900 -0.009 0.000 1.427 120 G CA -0.228 44.872 45.100 0.001 0.000 0.792 120 G HN -0.097 nan 8.290 nan 0.000 0.498 121 T N 0.541 115.081 114.554 -0.024 0.000 2.900 121 T HA 0.675 5.025 4.350 -0.001 0.000 0.295 121 T C -0.850 173.820 174.700 -0.050 0.000 1.044 121 T CA -0.430 61.646 62.100 -0.041 0.000 0.995 121 T CB 1.309 70.141 68.868 -0.061 0.000 1.072 121 T HN 0.432 nan 8.240 nan 0.000 0.473 122 I N 2.172 122.703 120.570 -0.065 0.000 2.478 122 I HA 0.404 4.574 4.170 -0.001 0.000 0.287 122 I C -0.548 175.488 176.117 -0.135 0.000 1.042 122 I CA -0.496 60.758 61.300 -0.077 0.000 1.067 122 I CB 1.521 39.496 38.000 -0.041 0.000 1.233 122 I HN 0.676 nan 8.210 nan 0.000 0.431 123 C N 4.416 123.563 119.300 -0.255 0.000 2.456 123 C HA 0.837 5.297 4.460 -0.001 0.000 0.325 123 C C 1.145 175.978 174.990 -0.261 0.000 1.217 123 C CA -0.337 58.460 59.018 -0.367 0.000 1.687 123 C CB 1.117 28.432 27.740 -0.708 0.000 2.270 123 C HN 1.008 nan 8.230 nan 0.000 0.499 124 G N 0.930 109.656 108.800 -0.125 0.000 3.441 124 G HA2 0.240 4.200 3.960 -0.001 0.000 0.195 124 G HA3 0.240 4.200 3.960 -0.001 0.000 0.195 124 G C 0.402 175.325 174.900 0.038 0.000 1.633 124 G CA 0.556 45.650 45.100 -0.009 0.000 0.895 124 G HN 0.663 nan 8.290 nan 0.000 0.654 125 D N -0.999 119.416 120.400 0.025 0.000 2.369 125 D HA 0.038 4.678 4.640 -0.001 0.000 0.231 125 D C 1.113 177.419 176.300 0.011 0.000 0.967 125 D CA 1.283 55.305 54.000 0.037 0.000 0.905 125 D CB 0.331 41.146 40.800 0.024 0.000 1.044 125 D HN 0.290 nan 8.370 nan 0.000 0.487 126 D N -1.495 118.897 120.400 -0.014 0.000 2.556 126 D HA 0.162 4.802 4.640 -0.001 0.000 0.237 126 D C -0.603 175.666 176.300 -0.053 0.000 1.296 126 D CA -0.131 53.850 54.000 -0.031 0.000 0.807 126 D CB 0.333 41.114 40.800 -0.031 0.000 1.084 126 D HN -0.102 nan 8.370 nan 0.000 0.510 127 T N 0.028 114.549 114.554 -0.056 0.000 2.886 127 T HA 0.465 4.815 4.350 -0.001 0.000 0.292 127 T C -1.232 173.421 174.700 -0.079 0.000 1.012 127 T CA -0.475 61.586 62.100 -0.065 0.000 0.982 127 T CB 1.916 70.752 68.868 -0.053 0.000 1.018 127 T HN 0.084 nan 8.240 nan 0.000 0.451 128 C N 3.723 122.978 119.300 -0.076 0.000 2.319 128 C HA 0.587 5.047 4.460 -0.001 0.000 0.323 128 C C -0.031 174.926 174.990 -0.054 0.000 1.277 128 C CA -0.842 58.127 59.018 -0.082 0.000 1.517 128 C CB -0.183 27.515 27.740 -0.070 0.000 2.206 128 C HN 0.803 nan 8.230 nan 0.000 0.486 129 L N 6.247 127.438 121.223 -0.054 0.000 2.257 129 L HA 0.563 4.902 4.340 -0.001 0.000 0.290 129 L C -0.697 176.159 176.870 -0.023 0.000 1.044 129 L CA -0.170 54.652 54.840 -0.030 0.000 0.810 129 L CB 0.570 42.613 42.059 -0.027 0.000 1.193 129 L HN 0.650 nan 8.230 nan 0.000 0.425 130 I N 6.098 126.666 120.570 -0.004 0.000 2.306 130 I HA 0.243 4.413 4.170 -0.001 0.000 0.288 130 I C -0.278 175.851 176.117 0.019 0.000 1.036 130 I CA -0.449 60.856 61.300 0.008 0.000 1.221 130 I CB 1.314 39.331 38.000 0.028 0.000 1.385 130 I HN 0.452 nan 8.210 nan 0.000 0.472 131 I N 6.284 126.863 120.570 0.015 0.000 2.322 131 I HA 0.162 4.331 4.170 -0.001 0.000 0.292 131 I C 0.074 176.211 176.117 0.032 0.000 1.060 131 I CA 0.309 61.621 61.300 0.020 0.000 1.309 131 I CB 0.380 38.387 38.000 0.012 0.000 1.415 131 I HN 0.591 nan 8.210 nan 0.000 0.492 132 C N 5.511 124.834 119.300 0.038 0.000 2.358 132 C HA 0.368 4.828 4.460 -0.001 0.000 0.354 132 C C 2.071 177.082 174.990 0.035 0.000 1.183 132 C CA -0.728 58.318 59.018 0.048 0.000 2.150 132 C CB 1.640 29.415 27.740 0.057 0.000 2.361 132 C HN 0.789 nan 8.230 nan 0.000 0.535 133 R N 0.568 121.090 120.500 0.036 0.000 2.081 133 R HA -0.031 4.309 4.340 -0.001 0.000 0.235 133 R C 0.795 177.107 176.300 0.020 0.000 1.131 133 R CA 1.647 57.763 56.100 0.026 0.000 0.960 133 R CB -0.538 29.777 30.300 0.025 0.000 0.856 133 R HN 0.929 nan 8.270 nan 0.000 0.436 134 T N -3.873 110.693 114.554 0.020 0.000 2.841 134 T HA 0.298 4.647 4.350 -0.001 0.000 0.296 134 T C -2.547 172.163 174.700 0.017 0.000 1.166 134 T CA -1.956 60.153 62.100 0.015 0.000 1.007 134 T CB 2.617 71.491 68.868 0.011 0.000 1.253 134 T HN -0.292 nan 8.240 nan 0.000 0.511 135 P HA 0.046 nan 4.420 nan 0.000 0.218 135 P C 1.303 178.610 177.300 0.013 0.000 1.149 135 P CA 0.948 64.056 63.100 0.014 0.000 0.817 135 P CB 0.129 31.836 31.700 0.011 0.000 0.785 136 K N -0.573 119.832 120.400 0.008 0.000 2.057 136 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 136 K C 1.621 178.222 176.600 0.002 0.000 1.050 136 K CA 1.306 57.594 56.287 0.002 0.000 0.935 136 K CB -0.365 32.134 32.500 -0.002 0.000 0.715 136 K HN 0.047 nan 8.250 nan 0.000 0.439 137 D N 0.178 120.583 120.400 0.008 0.000 2.219 137 D HA -0.086 4.554 4.640 -0.001 0.000 0.205 137 D C 1.657 177.973 176.300 0.028 0.000 0.970 137 D CA 0.899 54.906 54.000 0.012 0.000 0.851 137 D CB 0.044 40.857 40.800 0.023 0.000 0.943 137 D HN 0.212 nan 8.370 nan 0.000 0.488 138 A N 0.933 123.773 122.820 0.033 0.000 1.898 138 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 138 A C 2.105 179.714 177.584 0.041 0.000 1.181 138 A CA 1.722 53.786 52.037 0.046 0.000 0.620 138 A CB -0.322 18.702 19.000 0.039 0.000 0.819 138 A HN 0.070 nan 8.150 nan 0.000 0.442 139 K N 0.473 120.887 120.400 0.024 0.000 2.097 139 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 139 K C 1.986 178.590 176.600 0.006 0.000 1.049 139 K CA 2.086 58.383 56.287 0.017 0.000 0.933 139 K CB -0.288 32.216 32.500 0.006 0.000 0.717 139 K HN 0.458 nan 8.250 nan 0.000 0.442 140 K N -0.221 120.173 120.400 -0.010 0.000 2.002 140 K HA -0.097 4.222 4.320 -0.001 0.000 0.209 140 K C 1.853 178.422 176.600 -0.051 0.000 1.048 140 K CA 1.602 57.860 56.287 -0.049 0.000 0.930 140 K CB -0.146 32.311 32.500 -0.072 0.000 0.714 140 K HN 0.019 nan 8.250 nan 0.000 0.438 141 V N 0.745 120.667 119.914 0.013 0.000 2.332 141 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 141 V C 2.413 178.601 176.094 0.156 0.000 1.055 141 V CA 2.113 64.491 62.300 0.129 0.000 1.038 141 V CB -0.486 31.480 31.823 0.238 0.000 0.651 141 V HN 0.463 nan 8.190 nan 0.000 0.450 142 S N 0.156 115.917 115.700 0.102 0.000 2.370 142 S HA -0.238 4.232 4.470 -0.001 0.000 0.226 142 S C 1.940 176.579 174.600 0.065 0.000 1.033 142 S CA 1.951 60.209 58.200 0.097 0.000 1.011 142 S CB -0.440 62.804 63.200 0.073 0.000 0.852 142 S HN 0.659 nan 8.310 nan 0.000 0.457 143 N N 1.332 120.047 118.700 0.025 0.000 2.084 143 N HA -0.078 4.662 4.740 -0.001 0.000 0.190 143 N C 1.934 177.437 175.510 -0.012 0.000 1.030 143 N CA 1.488 54.535 53.050 -0.005 0.000 0.849 143 N CB -0.603 37.865 38.487 -0.031 0.000 1.012 143 N HN 0.642 nan 8.380 nan 0.000 0.423 144 Q N 0.271 120.053 119.800 -0.030 0.000 2.170 144 Q HA -0.019 4.321 4.340 -0.001 0.000 0.203 144 Q C 2.156 178.236 176.000 0.133 0.000 0.976 144 Q CA 0.748 56.533 55.803 -0.029 0.000 0.858 144 Q CB -0.115 28.442 28.738 -0.302 0.000 0.907 144 Q HN 0.376 nan 8.270 nan 0.000 0.433 145 L N 0.314 121.650 121.223 0.188 0.000 2.027 145 L HA -0.161 4.179 4.340 -0.001 0.000 0.206 145 L C 2.286 179.137 176.870 -0.032 0.000 1.074 145 L CA 0.933 55.861 54.840 0.146 0.000 0.745 145 L CB -0.330 41.827 42.059 0.163 0.000 0.898 145 L HN 0.239 nan 8.230 nan 0.000 0.433 146 L N -0.294 120.895 121.223 -0.057 0.000 2.275 146 L HA -0.141 4.199 4.340 -0.001 0.000 0.215 146 L C 2.703 179.500 176.870 -0.121 0.000 1.119 146 L CA 1.107 55.854 54.840 -0.155 0.000 0.790 146 L CB -0.402 41.611 42.059 -0.077 0.000 0.919 146 L HN 0.372 nan 8.230 nan 0.000 0.443 147 S N -0.663 115.003 115.700 -0.057 0.000 2.515 147 S HA -0.074 4.396 4.470 -0.001 0.000 0.231 147 S C 1.641 176.217 174.600 -0.041 0.000 0.987 147 S CA 0.450 58.625 58.200 -0.042 0.000 0.936 147 S CB -0.202 62.983 63.200 -0.024 0.000 0.766 147 S HN 0.442 nan 8.310 nan 0.000 0.528 148 M N 1.160 120.730 119.600 -0.049 0.000 2.494 148 M HA 0.368 4.848 4.480 -0.001 0.000 0.232 148 M C -0.037 176.209 176.300 -0.090 0.000 1.137 148 M CA 0.126 55.401 55.300 -0.041 0.000 1.012 148 M CB -0.235 32.362 32.600 -0.005 0.000 1.567 148 M HN 0.261 nan 8.290 nan 0.000 0.486 149 L N 0.000 121.139 121.223 -0.140 0.000 0.000 149 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 149 L CA 0.000 54.744 54.840 -0.160 0.000 0.000 149 L CB 0.000 41.885 42.059 -0.289 0.000 0.000 149 L HN 0.000 nan 8.230 nan 0.000 0.000