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 3p04_1_A DATA FIRST_RESID 64 DATA SEQUENCE SYQSTIVPVE LHSFEDAQVI GGAFRDGDAV VFDXSLLSRE EARRIVDFAA DATA SEQUENCE GLCFALHGKX QKIDSVTFAV VPELSNI 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 64 S HA 0.000 nan 4.470 nan 0.000 0.000 64 S C 0.000 174.632 174.600 0.054 0.000 0.000 64 S CA 0.000 58.223 58.200 0.039 0.000 0.000 64 S CB 0.000 63.211 63.200 0.018 0.000 0.000 65 Y N 3.091 123.383 120.300 -0.013 0.000 2.304 65 Y HA 0.558 5.107 4.550 -0.001 0.000 0.327 65 Y C 0.025 175.918 175.900 -0.011 0.000 1.209 65 Y CA 0.451 58.545 58.100 -0.009 0.000 1.299 65 Y CB 0.593 39.048 38.460 -0.007 0.000 1.249 65 Y HN 0.693 nan 8.280 nan 0.000 0.519 66 Q N 3.232 122.444 119.800 -0.981 0.000 2.443 66 Q HA 0.423 4.763 4.340 -0.001 0.000 0.258 66 Q C -1.533 173.998 176.000 -0.781 0.000 0.967 66 Q CA -0.833 54.571 55.803 -0.665 0.000 0.951 66 Q CB 0.879 29.462 28.738 -0.259 0.000 1.459 66 Q HN 0.722 nan 8.270 nan 0.000 0.415 67 S N 1.460 116.869 115.700 -0.486 0.000 2.640 67 S HA 0.529 4.999 4.470 -0.001 0.000 0.262 67 S C 0.586 175.107 174.600 -0.132 0.000 1.232 67 S CA 0.167 58.224 58.200 -0.238 0.000 0.988 67 S CB 0.803 63.991 63.200 -0.019 0.000 1.034 67 S HN 0.931 nan 8.310 nan 0.000 0.569 68 T N -1.397 113.121 114.554 -0.059 0.000 2.766 68 T HA 0.341 4.690 4.350 -0.001 0.000 0.295 68 T C 0.518 175.214 174.700 -0.005 0.000 1.024 68 T CA -0.824 61.257 62.100 -0.031 0.000 1.018 68 T CB -0.163 68.699 68.868 -0.011 0.000 1.002 68 T HN 0.676 nan 8.240 nan 0.000 0.532 69 I N 1.673 122.249 120.570 0.009 0.000 2.821 69 I HA 0.041 4.210 4.170 -0.001 0.000 0.294 69 I C -0.221 175.925 176.117 0.049 0.000 1.210 69 I CA -0.036 61.285 61.300 0.034 0.000 1.430 69 I CB 0.276 38.297 38.000 0.034 0.000 1.356 69 I HN 0.433 nan 8.210 nan 0.000 0.563 70 V N 9.894 129.851 119.914 0.072 0.000 2.455 70 V HA 0.246 4.366 4.120 -0.001 0.000 0.273 70 V C -2.093 174.058 176.094 0.094 0.000 1.045 70 V CA -1.260 61.089 62.300 0.081 0.000 0.976 70 V CB 0.600 32.480 31.823 0.094 0.000 0.993 70 V HN 0.664 nan 8.190 nan 0.000 0.475 71 P HA 0.501 nan 4.420 nan 0.000 0.288 71 P C -1.127 176.228 177.300 0.092 0.000 1.267 71 P CA -0.422 62.727 63.100 0.082 0.000 0.815 71 P CB 1.424 33.158 31.700 0.057 0.000 0.989 72 V N 1.842 121.827 119.914 0.118 0.000 2.612 72 V HA 0.339 4.458 4.120 -0.001 0.000 0.301 72 V C -0.318 175.823 176.094 0.078 0.000 1.059 72 V CA -0.628 61.730 62.300 0.097 0.000 0.886 72 V CB 1.809 33.691 31.823 0.099 0.000 1.007 72 V HN 0.410 nan 8.190 nan 0.000 0.426 73 E N 4.516 124.727 120.200 0.018 0.000 2.115 73 E HA 0.578 4.928 4.350 -0.001 0.000 0.282 73 E C -1.029 175.421 176.600 -0.250 0.000 0.987 73 E CA -0.196 56.159 56.400 -0.076 0.000 0.797 73 E CB 0.958 30.635 29.700 -0.039 0.000 1.086 73 E HN 0.605 nan 8.360 nan 0.000 0.397 74 L N 4.727 125.788 121.223 -0.269 0.000 2.375 74 L HA 0.374 4.714 4.340 -0.001 0.000 0.271 74 L C 0.411 176.962 176.870 -0.531 0.000 1.107 74 L CA -0.335 54.328 54.840 -0.296 0.000 0.806 74 L CB 0.875 42.860 42.059 -0.124 0.000 1.146 74 L HN 0.783 nan 8.230 nan 0.000 0.447 75 H N -0.804 118.262 119.070 -0.007 0.000 3.457 75 H HA 0.206 4.762 4.556 -0.001 0.000 0.255 75 H C -0.029 175.298 175.328 -0.000 0.000 1.082 75 H CA 0.235 56.283 56.048 0.000 0.000 1.189 75 H CB 0.999 30.759 29.762 -0.004 0.000 1.511 75 H HN 0.668 nan 8.280 nan 0.000 0.527 76 S N -1.470 114.269 115.700 0.065 0.000 2.615 76 S HA 0.065 4.535 4.470 -0.001 0.000 0.268 76 S C -0.020 174.593 174.600 0.022 0.000 1.146 76 S CA -0.863 57.371 58.200 0.057 0.000 0.818 76 S CB 0.443 63.678 63.200 0.057 0.000 1.111 76 S HN 0.009 nan 8.310 nan 0.000 0.465 77 F N 1.724 121.618 119.950 -0.093 0.000 2.269 77 F HA 0.060 4.587 4.527 -0.000 0.000 0.301 77 F C 2.047 177.723 175.800 -0.206 0.000 1.082 77 F CA 1.947 59.854 58.000 -0.154 0.000 1.360 77 F CB -0.455 38.465 39.000 -0.134 0.000 1.041 77 F HN 0.814 nan 8.300 nan 0.000 0.512 78 E N -0.315 119.734 120.200 -0.253 0.000 2.204 78 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 78 E C 1.385 177.756 176.600 -0.382 0.000 0.990 78 E CA 1.158 57.361 56.400 -0.328 0.000 0.821 78 E CB -0.314 29.305 29.700 -0.134 0.000 0.750 78 E HN 0.484 nan 8.360 nan 0.000 0.477 79 D N 0.689 120.903 120.400 -0.311 0.000 2.378 79 D HA -0.062 4.578 4.640 -0.001 0.000 0.222 79 D C 1.743 177.807 176.300 -0.394 0.000 0.980 79 D CA 0.628 54.471 54.000 -0.262 0.000 0.907 79 D CB -0.075 40.631 40.800 -0.157 0.000 0.899 79 D HN 0.157 nan 8.370 nan 0.000 0.527 80 A N 0.986 123.400 122.820 -0.676 0.000 1.986 80 A HA -0.283 4.037 4.320 -0.001 0.000 0.220 80 A C 2.125 179.351 177.584 -0.597 0.000 1.171 80 A CA 1.605 53.128 52.037 -0.858 0.000 0.640 80 A CB -0.697 17.270 19.000 -1.721 0.000 0.811 80 A HN 0.262 nan 8.150 nan 0.000 0.451 81 Q N -0.161 119.328 119.800 -0.519 0.000 2.197 81 Q HA -0.165 4.175 4.340 -0.001 0.000 0.207 81 Q C 1.842 177.778 176.000 -0.108 0.000 0.984 81 Q CA 2.062 57.718 55.803 -0.244 0.000 0.869 81 Q CB -0.240 28.370 28.738 -0.212 0.000 0.906 81 Q HN 0.491 nan 8.270 nan 0.000 0.426 82 V N 0.532 120.370 119.914 -0.127 0.000 2.379 82 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 82 V C 2.216 178.303 176.094 -0.011 0.000 1.044 82 V CA 1.465 63.735 62.300 -0.050 0.000 1.036 82 V CB -0.453 31.342 31.823 -0.047 0.000 0.664 82 V HN 0.357 nan 8.190 nan 0.000 0.453 83 I N 1.077 121.610 120.570 -0.062 0.000 2.202 83 I HA -0.136 4.034 4.170 -0.001 0.000 0.242 83 I C 2.685 178.870 176.117 0.114 0.000 1.091 83 I CA 1.765 63.059 61.300 -0.010 0.000 1.368 83 I CB -1.030 36.851 38.000 -0.199 0.000 1.058 83 I HN 0.387 nan 8.210 nan 0.000 0.410 84 G N 0.613 109.503 108.800 0.151 0.000 2.446 84 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 84 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 84 G C 1.719 176.743 174.900 0.208 0.000 1.168 84 G CA 0.960 46.218 45.100 0.262 0.000 0.771 84 G HN 0.505 nan 8.290 nan 0.000 0.551 85 G N 1.114 109.991 108.800 0.129 0.000 2.459 85 G HA2 0.003 3.963 3.960 -0.001 0.000 0.217 85 G HA3 0.003 3.963 3.960 -0.001 0.000 0.217 85 G C 2.092 177.056 174.900 0.106 0.000 1.183 85 G CA 1.762 46.920 45.100 0.097 0.000 0.776 85 G HN 0.698 nan 8.290 nan 0.000 0.552 86 A N 0.202 123.095 122.820 0.120 0.000 1.898 86 A HA 0.090 4.410 4.320 -0.001 0.000 0.216 86 A C 2.212 179.887 177.584 0.152 0.000 1.181 86 A CA 1.645 53.756 52.037 0.124 0.000 0.620 86 A CB -0.576 18.500 19.000 0.127 0.000 0.819 86 A HN 0.421 nan 8.150 nan 0.000 0.442 87 F N 0.613 120.599 119.950 0.059 0.000 2.134 87 F HA -0.148 4.379 4.527 -0.001 0.000 0.299 87 F C 2.312 178.138 175.800 0.043 0.000 1.097 87 F CA 1.988 60.022 58.000 0.057 0.000 1.264 87 F CB -0.268 38.772 39.000 0.066 0.000 1.001 87 F HN 0.205 nan 8.300 nan 0.000 0.479 88 R N 0.198 120.727 120.500 0.048 0.000 2.120 88 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 88 R C 1.005 177.243 176.300 -0.104 0.000 1.123 88 R CA 1.807 57.870 56.100 -0.062 0.000 0.975 88 R CB -0.452 29.882 30.300 0.057 0.000 0.866 88 R HN 0.208 nan 8.270 nan 0.000 0.446 89 D N -1.029 119.346 120.400 -0.042 0.000 2.319 89 D HA 0.120 4.759 4.640 -0.001 0.000 0.230 89 D C 0.706 176.986 176.300 -0.033 0.000 1.094 89 D CA 0.941 54.931 54.000 -0.016 0.000 0.856 89 D CB 0.721 41.544 40.800 0.038 0.000 0.915 89 D HN 0.534 nan 8.370 nan 0.000 0.517 90 G N 0.833 109.554 108.800 -0.131 0.000 2.157 90 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.239 90 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.239 90 G C -0.187 174.656 174.900 -0.094 0.000 0.982 90 G CA -0.340 44.680 45.100 -0.134 0.000 0.650 90 G HN 0.232 nan 8.290 nan 0.000 0.527 91 D N 0.688 121.063 120.400 -0.041 0.000 2.181 91 D HA 0.659 5.298 4.640 -0.001 0.000 0.248 91 D C 0.698 177.062 176.300 0.106 0.000 1.020 91 D CA 0.549 54.559 54.000 0.017 0.000 0.891 91 D CB 1.596 42.426 40.800 0.050 0.000 1.187 91 D HN 0.570 nan 8.370 nan 0.000 0.443 92 A N 1.067 123.948 122.820 0.102 0.000 2.322 92 A HA 0.541 4.861 4.320 -0.001 0.000 0.269 92 A C -0.308 177.381 177.584 0.177 0.000 1.094 92 A CA -0.359 51.779 52.037 0.168 0.000 0.807 92 A CB 0.617 19.678 19.000 0.102 0.000 1.047 92 A HN 0.332 nan 8.150 nan 0.000 0.487 93 V N 1.747 121.794 119.914 0.222 0.000 2.760 93 V HA 0.547 4.667 4.120 -0.001 0.000 0.309 93 V C -0.613 175.617 176.094 0.226 0.000 1.077 93 V CA -0.623 61.814 62.300 0.228 0.000 0.910 93 V CB 1.529 33.524 31.823 0.287 0.000 1.008 93 V HN 0.885 nan 8.190 nan 0.000 0.424 94 V N 6.590 126.605 119.914 0.168 0.000 2.487 94 V HA 0.826 4.946 4.120 -0.001 0.000 0.298 94 V C -1.170 175.004 176.094 0.134 0.000 1.028 94 V CA -0.477 61.851 62.300 0.047 0.000 0.860 94 V CB 1.410 33.227 31.823 -0.009 0.000 0.991 94 V HN 0.788 nan 8.190 nan 0.000 0.427 95 F N 3.413 123.402 119.950 0.066 0.000 2.576 95 F HA 0.846 5.373 4.527 -0.001 0.000 0.313 95 F C -0.576 175.256 175.800 0.053 0.000 1.078 95 F CA -1.019 57.005 58.000 0.041 0.000 0.921 95 F CB 1.379 40.392 39.000 0.021 0.000 1.232 95 F HN 0.539 nan 8.300 nan 0.000 0.459 99 L N 2.332 123.564 121.223 0.015 0.000 2.628 99 L HA 0.418 4.758 4.340 -0.001 0.000 0.229 99 L C -0.203 176.688 176.870 0.035 0.000 1.137 99 L CA 0.344 55.204 54.840 0.034 0.000 0.909 99 L CB -0.085 42.010 42.059 0.059 0.000 1.137 99 L HN 0.150 nan 8.230 nan 0.000 0.470 100 L N -0.703 120.534 121.223 0.024 0.000 2.375 100 L HA 0.386 4.726 4.340 -0.001 0.000 0.268 100 L C 0.865 177.751 176.870 0.026 0.000 1.058 100 L CA -0.523 54.333 54.840 0.027 0.000 0.803 100 L CB 1.588 43.661 42.059 0.024 0.000 1.212 100 L HN 0.102 nan 8.230 nan 0.000 0.451 101 S N 0.586 116.300 115.700 0.023 0.000 2.634 101 S HA 0.178 4.647 4.470 -0.001 0.000 0.261 101 S C 0.975 175.581 174.600 0.010 0.000 1.271 101 S CA -0.460 57.749 58.200 0.015 0.000 0.985 101 S CB 1.145 64.350 63.200 0.009 0.000 0.968 101 S HN 0.726 nan 8.310 nan 0.000 0.568 102 R N 0.212 120.715 120.500 0.006 0.000 2.081 102 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 102 R C 2.037 178.330 176.300 -0.012 0.000 1.131 102 R CA 1.477 57.578 56.100 0.002 0.000 0.960 102 R CB -0.388 29.914 30.300 0.002 0.000 0.856 102 R HN 0.770 nan 8.270 nan 0.000 0.436 103 E N 0.985 121.173 120.200 -0.020 0.000 2.031 103 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 103 E C 1.808 178.377 176.600 -0.052 0.000 0.994 103 E CA 1.631 58.006 56.400 -0.041 0.000 0.800 103 E CB -0.097 29.575 29.700 -0.046 0.000 0.752 103 E HN 0.456 nan 8.360 nan 0.000 0.447 104 E N 0.168 120.352 120.200 -0.028 0.000 2.058 104 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 104 E C 2.017 178.626 176.600 0.015 0.000 0.997 104 E CA 1.110 57.508 56.400 -0.003 0.000 0.801 104 E CB -0.163 29.557 29.700 0.032 0.000 0.746 104 E HN 0.250 nan 8.360 nan 0.000 0.450 105 A N 1.475 124.298 122.820 0.005 0.000 1.908 105 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 105 A C 2.105 179.668 177.584 -0.035 0.000 1.181 105 A CA 1.998 54.033 52.037 -0.005 0.000 0.627 105 A CB -0.538 18.460 19.000 -0.003 0.000 0.818 105 A HN 0.117 nan 8.150 nan 0.000 0.445 106 R N -0.240 120.236 120.500 -0.040 0.000 2.081 106 R HA -0.089 4.251 4.340 -0.001 0.000 0.235 106 R C 2.278 178.550 176.300 -0.048 0.000 1.131 106 R CA 1.701 57.770 56.100 -0.052 0.000 0.960 106 R CB -0.317 29.953 30.300 -0.049 0.000 0.856 106 R HN 0.545 nan 8.270 nan 0.000 0.436 107 R N 0.069 120.526 120.500 -0.071 0.000 2.092 107 R HA -0.056 4.284 4.340 -0.001 0.000 0.231 107 R C 2.182 178.583 176.300 0.169 0.000 1.119 107 R CA 1.279 57.304 56.100 -0.125 0.000 0.970 107 R CB -0.349 29.641 30.300 -0.516 0.000 0.864 107 R HN 0.243 nan 8.270 nan 0.000 0.440 108 I N 0.632 121.317 120.570 0.191 0.000 2.179 108 I HA -0.218 3.952 4.170 -0.001 0.000 0.242 108 I C 2.362 178.516 176.117 0.062 0.000 1.088 108 I CA 1.429 62.807 61.300 0.130 0.000 1.357 108 I CB -0.758 37.223 38.000 -0.032 0.000 1.051 108 I HN -0.024 nan 8.210 nan 0.000 0.409 109 V N 0.892 120.803 119.914 -0.006 0.000 2.427 109 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 109 V C 2.111 178.219 176.094 0.023 0.000 1.051 109 V CA 1.648 63.922 62.300 -0.043 0.000 1.048 109 V CB -0.636 31.068 31.823 -0.198 0.000 0.666 109 V HN 0.331 nan 8.190 nan 0.000 0.456 110 D N -0.493 119.934 120.400 0.046 0.000 2.144 110 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 110 D C 1.873 178.229 176.300 0.094 0.000 0.978 110 D CA 1.127 55.154 54.000 0.045 0.000 0.833 110 D CB -0.217 40.595 40.800 0.020 0.000 0.961 110 D HN 0.472 nan 8.370 nan 0.000 0.470 111 F N 1.798 121.773 119.950 0.042 0.000 2.113 111 F HA -0.106 4.420 4.527 -0.001 0.000 0.297 111 F C 2.212 177.990 175.800 -0.036 0.000 1.103 111 F CA 1.524 59.557 58.000 0.055 0.000 1.248 111 F CB -0.120 38.972 39.000 0.152 0.000 0.999 111 F HN -0.072 nan 8.300 nan 0.000 0.475 112 A N 0.342 123.228 122.820 0.109 0.000 1.972 112 A HA -0.039 4.281 4.320 -0.001 0.000 0.219 112 A C 2.338 179.853 177.584 -0.114 0.000 1.169 112 A CA 1.551 53.556 52.037 -0.054 0.000 0.635 112 A CB -1.469 17.531 19.000 0.000 0.000 0.810 112 A HN 0.508 nan 8.150 nan 0.000 0.446 113 A N -0.531 122.263 122.820 -0.043 0.000 1.969 113 A HA 0.192 4.512 4.320 -0.001 0.000 0.218 113 A C 2.332 179.896 177.584 -0.033 0.000 1.169 113 A CA 1.676 53.705 52.037 -0.014 0.000 0.635 113 A CB -1.156 17.851 19.000 0.012 0.000 0.810 113 A HN 0.658 nan 8.150 nan 0.000 0.445 114 G N -0.070 108.660 108.800 -0.116 0.000 2.402 114 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.216 114 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.216 114 G C 1.540 176.362 174.900 -0.129 0.000 1.162 114 G CA 0.972 45.988 45.100 -0.140 0.000 0.777 114 G HN 0.424 nan 8.290 nan 0.000 0.539 115 L N 0.015 121.083 121.223 -0.258 0.000 2.017 115 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 115 L C 3.043 179.909 176.870 -0.007 0.000 1.073 115 L CA 0.865 55.601 54.840 -0.173 0.000 0.745 115 L CB -0.591 41.270 42.059 -0.330 0.000 0.894 115 L HN 0.242 nan 8.230 nan 0.000 0.432 116 C N -0.809 118.417 119.300 -0.124 0.000 2.429 116 C HA -0.196 4.264 4.460 -0.001 0.000 0.277 116 C C 2.717 177.766 174.990 0.099 0.000 1.262 116 C CA 0.419 59.442 59.018 0.007 0.000 1.733 116 C CB -0.830 26.890 27.740 -0.033 0.000 2.010 116 C HN 0.517 nan 8.230 nan 0.000 0.483 117 F N 2.154 122.078 119.950 -0.043 0.000 2.134 117 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 117 F C 2.346 178.063 175.800 -0.138 0.000 1.097 117 F CA 1.542 59.506 58.000 -0.059 0.000 1.264 117 F CB -0.427 38.540 39.000 -0.054 0.000 1.001 117 F HN 0.147 nan 8.300 nan 0.000 0.479 118 A N -0.041 122.846 122.820 0.111 0.000 1.972 118 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 118 A C 1.802 179.283 177.584 -0.172 0.000 1.169 118 A CA 1.611 53.644 52.037 -0.006 0.000 0.635 118 A CB -0.803 18.226 19.000 0.049 0.000 0.810 118 A HN 0.452 nan 8.150 nan 0.000 0.446 119 L N -1.322 119.852 121.223 -0.082 0.000 3.066 119 L HA 0.224 4.564 4.340 -0.001 0.000 0.265 119 L C -0.285 176.576 176.870 -0.016 0.000 1.232 119 L CA -0.439 54.360 54.840 -0.069 0.000 1.031 119 L CB -0.138 41.935 42.059 0.024 0.000 1.379 119 L HN 0.452 nan 8.230 nan 0.000 0.563 120 H N -0.571 118.497 119.070 -0.002 0.000 2.713 120 H HA -0.149 4.406 4.556 -0.001 0.000 0.311 120 H C 0.844 176.219 175.328 0.078 0.000 1.175 120 H CA 0.718 56.751 56.048 -0.025 0.000 1.143 120 H CB -1.359 28.368 29.762 -0.058 0.000 1.434 120 H HN 0.543 nan 8.280 nan 0.000 0.418 121 G N -0.141 108.820 108.800 0.269 0.000 2.557 121 G HA2 0.472 4.432 3.960 -0.001 0.000 0.292 121 G HA3 0.472 4.432 3.960 -0.001 0.000 0.292 121 G C 0.168 175.188 174.900 0.200 0.000 1.237 121 G CA -0.449 44.871 45.100 0.368 0.000 0.978 121 G HN 0.249 nan 8.290 nan 0.000 0.498 125 K N 2.848 123.008 120.400 -0.399 0.000 2.240 125 K HA 0.357 4.676 4.320 -0.001 0.000 0.271 125 K C 0.141 176.428 176.600 -0.522 0.000 1.018 125 K CA -0.321 55.434 56.287 -0.886 0.000 0.874 125 K CB 0.659 32.653 32.500 -0.842 0.000 1.098 125 K HN 0.509 nan 8.250 nan 0.000 0.458 126 I N 2.245 122.513 120.570 -0.503 0.000 2.385 126 I HA -0.015 4.155 4.170 -0.001 0.000 0.244 126 I C 0.643 176.616 176.117 -0.240 0.000 1.089 126 I CA 0.949 62.081 61.300 -0.280 0.000 1.410 126 I CB -0.913 36.959 38.000 -0.214 0.000 1.117 126 I HN 0.778 nan 8.210 nan 0.000 0.429 127 D N -1.822 118.420 120.400 -0.263 0.000 2.825 127 D HA 0.078 4.717 4.640 -0.001 0.000 0.327 127 D C 0.716 176.937 176.300 -0.132 0.000 1.277 127 D CA 0.211 54.114 54.000 -0.163 0.000 0.950 127 D CB 0.374 41.123 40.800 -0.086 0.000 1.438 127 D HN -0.074 nan 8.370 nan 0.000 0.526 128 S N -1.054 114.630 115.700 -0.027 0.000 2.419 128 S HA -0.156 4.314 4.470 -0.001 0.000 0.235 128 S C 1.631 176.333 174.600 0.170 0.000 1.019 128 S CA 1.546 59.788 58.200 0.070 0.000 0.982 128 S CB -0.876 62.356 63.200 0.053 0.000 0.789 128 S HN 1.062 nan 8.310 nan 0.000 0.490 129 V N -2.464 117.521 119.914 0.119 0.000 3.253 129 V HA 0.450 4.570 4.120 -0.001 0.000 0.320 129 V C -0.158 176.026 176.094 0.150 0.000 1.442 129 V CA -0.259 62.130 62.300 0.149 0.000 1.097 129 V CB -0.178 31.693 31.823 0.081 0.000 1.008 129 V HN 0.319 nan 8.190 nan 0.000 0.463 130 T N 1.905 116.520 114.554 0.101 0.000 2.847 130 T HA 0.762 5.112 4.350 -0.001 0.000 0.291 130 T C -1.128 173.477 174.700 -0.159 0.000 0.998 130 T CA -0.004 62.080 62.100 -0.027 0.000 0.967 130 T CB 1.536 70.348 68.868 -0.094 0.000 0.954 130 T HN 0.171 nan 8.240 nan 0.000 0.441 131 F N 1.236 120.820 119.950 -0.611 0.000 2.631 131 F HA 0.863 5.389 4.527 -0.001 0.000 0.328 131 F C 0.092 175.382 175.800 -0.850 0.000 1.067 131 F CA -1.154 56.439 58.000 -0.678 0.000 0.969 131 F CB 1.805 40.409 39.000 -0.660 0.000 1.332 131 F HN 0.666 nan 8.300 nan 0.000 0.490 132 A N 0.633 123.308 122.820 -0.243 0.000 2.486 132 A HA 0.782 5.102 4.320 -0.001 0.000 0.300 132 A C -1.680 175.957 177.584 0.089 0.000 1.048 132 A CA -0.753 51.230 52.037 -0.090 0.000 0.696 132 A CB 1.517 20.481 19.000 -0.060 0.000 1.278 132 A HN 0.964 nan 8.150 nan 0.000 0.405 133 V N -0.013 120.006 119.914 0.175 0.000 2.495 133 V HA 0.868 4.988 4.120 -0.001 0.000 0.298 133 V C -0.625 175.597 176.094 0.214 0.000 1.031 133 V CA -0.722 61.634 62.300 0.094 0.000 0.871 133 V CB 1.083 32.789 31.823 -0.195 0.000 0.988 133 V HN 0.743 nan 8.190 nan 0.000 0.432 134 V N 5.554 125.619 119.914 0.252 0.000 2.487 134 V HA 0.521 4.641 4.120 -0.001 0.000 0.298 134 V C -2.320 174.010 176.094 0.395 0.000 1.028 134 V CA -1.864 60.606 62.300 0.282 0.000 0.860 134 V CB 1.770 33.681 31.823 0.147 0.000 0.991 134 V HN 0.822 nan 8.190 nan 0.000 0.427 135 P HA 0.153 nan 4.420 nan 0.000 0.272 135 P C -0.262 177.078 177.300 0.066 0.000 1.240 135 P CA -0.368 62.772 63.100 0.066 0.000 0.791 135 P CB 0.648 32.240 31.700 -0.180 0.000 0.978 136 E N 0.985 121.206 120.200 0.036 0.000 2.392 136 E HA 0.077 4.427 4.350 -0.001 0.000 0.264 136 E C -0.407 176.195 176.600 0.002 0.000 1.024 136 E CA -0.658 55.765 56.400 0.038 0.000 0.903 136 E CB 0.265 29.994 29.700 0.049 0.000 0.963 136 E HN 0.181 nan 8.360 nan 0.000 0.432 137 L N 3.483 124.707 121.223 0.002 0.000 2.485 137 L HA 0.041 4.381 4.340 -0.001 0.000 0.275 137 L C -0.477 176.382 176.870 -0.017 0.000 1.207 137 L CA 0.640 55.474 54.840 -0.009 0.000 0.855 137 L CB 1.002 43.057 42.059 -0.007 0.000 1.114 137 L HN 0.406 nan 8.230 nan 0.000 0.485 138 S N 5.738 121.426 115.700 -0.021 0.000 2.409 138 S HA 0.342 4.811 4.470 -0.001 0.000 0.308 138 S C -0.093 174.498 174.600 -0.015 0.000 1.080 138 S CA -0.514 57.675 58.200 -0.019 0.000 1.081 138 S CB -0.441 62.747 63.200 -0.020 0.000 1.009 138 S HN 0.644 nan 8.310 nan 0.000 0.502 139 N N 4.404 123.095 118.700 -0.015 0.000 2.500 139 N HA 0.391 5.131 4.740 -0.001 0.000 0.291 139 N C -1.058 174.444 175.510 -0.013 0.000 1.092 139 N CA -0.248 52.794 53.050 -0.013 0.000 0.890 139 N CB 1.008 39.486 38.487 -0.014 0.000 1.466 139 N HN 0.389 nan 8.380 nan 0.000 0.507 140 I N 0.000 120.564 120.570 -0.009 0.000 0.000 140 I HA 0.000 4.170 4.170 -0.001 0.000 0.000 140 I CA 0.000 61.295 61.300 -0.009 0.000 0.000 140 I CB 0.000 37.997 38.000 -0.006 0.000 0.000 140 I HN 0.000 nan 8.210 nan 0.000 0.000