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 3h43_1_K DATA FIRST_RESID 75 DATA SEQUENCE KENEILRREL DRXRVPPLIV GTVVDKVGER KVVVKSSTGP SFLVNVSHFV DATA SEQUENCE NPDDLAPGKR VCLNQQTLTV VDVLPEL 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 75 K HA 0.000 nan 4.320 nan 0.000 0.000 75 K C 0.000 176.599 176.600 -0.002 0.000 0.000 75 K CA 0.000 56.286 56.287 -0.002 0.000 0.000 75 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 76 E N 2.498 122.697 120.200 -0.002 0.000 2.132 76 E HA -0.273 4.077 4.350 0.000 0.000 0.218 76 E C 1.430 178.029 176.600 -0.002 0.000 1.058 76 E CA 2.640 59.039 56.400 -0.002 0.000 0.882 76 E CB -0.260 29.439 29.700 -0.002 0.000 0.774 76 E HN 0.299 nan 8.360 nan 0.000 0.467 77 N N -0.027 118.672 118.700 -0.002 0.000 2.223 77 N HA -0.154 4.586 4.740 0.000 0.000 0.185 77 N C 1.709 177.218 175.510 -0.002 0.000 1.016 77 N CA 1.353 54.402 53.050 -0.002 0.000 0.863 77 N CB -0.391 38.095 38.487 -0.002 0.000 0.983 77 N HN 0.254 nan 8.380 nan 0.000 0.429 78 E N 1.158 121.357 120.200 -0.002 0.000 2.106 78 E HA 0.029 4.379 4.350 0.000 0.000 0.192 78 E C 1.908 178.506 176.600 -0.003 0.000 0.984 78 E CA 0.618 57.016 56.400 -0.002 0.000 0.806 78 E CB -0.184 29.515 29.700 -0.002 0.000 0.750 78 E HN 0.375 nan 8.360 nan 0.000 0.458 79 I N -0.102 120.467 120.570 -0.003 0.000 2.353 79 I HA -0.213 3.957 4.170 0.000 0.000 0.248 79 I C 2.142 178.257 176.117 -0.003 0.000 1.119 79 I CA 0.626 61.925 61.300 -0.003 0.000 1.417 79 I CB -0.231 37.768 38.000 -0.003 0.000 1.078 79 I HN 0.105 nan 8.210 nan 0.000 0.421 80 L N 0.284 121.505 121.223 -0.002 0.000 2.056 80 L HA -0.176 4.164 4.340 0.000 0.000 0.207 80 L C 2.796 179.665 176.870 -0.002 0.000 1.078 80 L CA 1.294 56.133 54.840 -0.002 0.000 0.749 80 L CB -0.571 41.487 42.059 -0.002 0.000 0.901 80 L HN 0.171 nan 8.230 nan 0.000 0.433 81 R N 0.257 120.756 120.500 -0.002 0.000 2.073 81 R HA -0.158 4.182 4.340 0.000 0.000 0.234 81 R C 2.518 178.816 176.300 -0.003 0.000 1.134 81 R CA 1.509 57.607 56.100 -0.002 0.000 0.952 81 R CB -0.061 30.238 30.300 -0.002 0.000 0.850 81 R HN 0.249 nan 8.270 nan 0.000 0.433 82 R N -0.251 120.247 120.500 -0.003 0.000 2.096 82 R HA -0.165 4.175 4.340 0.000 0.000 0.235 82 R C 2.192 178.490 176.300 -0.004 0.000 1.127 82 R CA 1.583 57.680 56.100 -0.004 0.000 0.968 82 R CB -0.192 30.106 30.300 -0.004 0.000 0.861 82 R HN 0.191 nan 8.270 nan 0.000 0.440 83 E N 0.997 121.195 120.200 -0.003 0.000 2.072 83 E HA -0.165 4.185 4.350 0.000 0.000 0.191 83 E C 1.699 178.297 176.600 -0.003 0.000 0.985 83 E CA 0.869 57.267 56.400 -0.003 0.000 0.801 83 E CB -0.155 29.543 29.700 -0.003 0.000 0.750 83 E HN 0.132 nan 8.360 nan 0.000 0.452 84 L N 0.805 122.026 121.223 -0.003 0.000 2.093 84 L HA -0.124 4.216 4.340 0.000 0.000 0.208 84 L C 1.450 178.319 176.870 -0.003 0.000 1.085 84 L CA 1.954 56.792 54.840 -0.003 0.000 0.755 84 L CB -0.506 41.551 42.059 -0.002 0.000 0.904 84 L HN 0.091 nan 8.230 nan 0.000 0.435 85 D N -0.446 119.952 120.400 -0.003 0.000 2.117 85 D HA -0.128 4.512 4.640 0.000 0.000 0.197 85 D C 1.232 177.529 176.300 -0.004 0.000 0.987 85 D CA 0.802 54.800 54.000 -0.003 0.000 0.829 85 D CB -0.077 40.721 40.800 -0.004 0.000 0.961 85 D HN 0.381 nan 8.370 nan 0.000 0.460 89 V N 5.420 125.332 119.914 -0.003 0.000 2.599 89 V HA 0.075 4.195 4.120 0.000 0.000 0.300 89 V C -1.635 174.457 176.094 -0.003 0.000 1.034 89 V CA -0.611 61.688 62.300 -0.002 0.000 1.115 89 V CB 0.199 32.020 31.823 -0.003 0.000 0.934 89 V HN 0.044 nan 8.190 nan 0.000 0.485 90 P HA 0.257 nan 4.420 nan 0.000 0.271 90 P C -2.435 174.862 177.300 -0.004 0.000 1.216 90 P CA -0.999 62.098 63.100 -0.004 0.000 0.776 90 P CB 0.182 31.879 31.700 -0.005 0.000 0.881 91 P HA 0.309 nan 4.420 nan 0.000 0.276 91 P C -0.536 176.758 177.300 -0.009 0.000 1.252 91 P CA -0.346 62.750 63.100 -0.007 0.000 0.802 91 P CB 1.081 32.776 31.700 -0.008 0.000 1.035 92 L N 0.782 122.001 121.223 -0.007 0.000 2.344 92 L HA 0.471 4.811 4.340 0.000 0.000 0.272 92 L C 0.759 177.620 176.870 -0.016 0.000 1.035 92 L CA -1.179 53.655 54.840 -0.009 0.000 0.807 92 L CB 0.952 43.012 42.059 0.001 0.000 1.237 92 L HN 0.253 nan 8.230 nan 0.000 0.442 93 I N 1.478 122.033 120.570 -0.026 0.000 2.532 93 I HA 0.257 4.427 4.170 0.000 0.000 0.292 93 I C -0.414 175.690 176.117 -0.021 0.000 1.014 93 I CA -0.572 60.709 61.300 -0.031 0.000 1.340 93 I CB 1.792 39.758 38.000 -0.056 0.000 1.422 93 I HN 0.177 nan 8.210 nan 0.000 0.528 94 V N 4.651 124.556 119.914 -0.014 0.000 2.417 94 V HA 0.729 4.849 4.120 0.000 0.000 0.291 94 V C 0.415 176.507 176.094 -0.003 0.000 1.024 94 V CA -0.259 62.038 62.300 -0.006 0.000 0.861 94 V CB 1.284 33.106 31.823 -0.001 0.000 0.985 94 V HN 0.970 nan 8.190 nan 0.000 0.436 95 G N 2.775 111.575 108.800 0.000 0.000 2.949 95 G HA2 0.711 4.671 3.960 0.000 0.000 0.285 95 G HA3 0.711 4.671 3.960 0.000 0.000 0.285 95 G C -1.003 173.905 174.900 0.013 0.000 1.395 95 G CA -0.518 44.588 45.100 0.009 0.000 0.901 95 G HN 0.508 nan 8.290 nan 0.000 0.519 96 T N 0.270 114.836 114.554 0.020 0.000 2.824 96 T HA 0.443 4.793 4.350 0.000 0.000 0.282 96 T C -0.092 174.621 174.700 0.022 0.000 0.993 96 T CA -0.273 61.839 62.100 0.018 0.000 0.967 96 T CB 1.777 70.656 68.868 0.018 0.000 0.960 96 T HN 0.374 nan 8.240 nan 0.000 0.441 97 V N 4.410 124.335 119.914 0.017 0.000 2.485 97 V HA 0.031 4.151 4.120 0.000 0.000 0.287 97 V C 1.255 177.359 176.094 0.017 0.000 1.022 97 V CA 0.338 62.648 62.300 0.017 0.000 1.067 97 V CB 0.738 32.569 31.823 0.013 0.000 0.967 97 V HN 0.848 nan 8.190 nan 0.000 0.479 98 V N 3.093 123.019 119.914 0.019 0.000 2.575 98 V HA 0.175 4.295 4.120 0.000 0.000 0.242 98 V C 0.425 176.526 176.094 0.011 0.000 1.045 98 V CA 1.206 63.515 62.300 0.015 0.000 1.065 98 V CB 0.159 31.992 31.823 0.017 0.000 0.717 98 V HN 1.010 nan 8.190 nan 0.000 0.467 99 D N -1.046 119.361 120.400 0.012 0.000 2.745 99 D HA 0.232 4.872 4.640 0.000 0.000 0.221 99 D C -1.133 175.172 176.300 0.008 0.000 1.237 99 D CA -0.531 53.474 54.000 0.008 0.000 0.781 99 D CB 1.701 42.505 40.800 0.005 0.000 1.575 99 D HN 0.038 nan 8.370 nan 0.000 0.482 100 K N 2.464 122.868 120.400 0.006 0.000 2.263 100 K HA 0.459 4.779 4.320 0.000 0.000 0.272 100 K C 0.680 177.282 176.600 0.004 0.000 1.033 100 K CA -0.535 55.755 56.287 0.005 0.000 0.884 100 K CB 1.108 33.611 32.500 0.005 0.000 1.107 100 K HN 0.278 nan 8.250 nan 0.000 0.460 101 V N 0.424 120.340 119.914 0.004 0.000 3.605 101 V HA 0.478 4.598 4.120 0.000 0.000 0.284 101 V C 0.424 176.519 176.094 0.003 0.000 1.386 101 V CA 0.327 62.629 62.300 0.003 0.000 1.053 101 V CB 0.408 32.233 31.823 0.002 0.000 0.857 101 V HN 0.664 nan 8.190 nan 0.000 0.436 102 G N -0.655 108.147 108.800 0.003 0.000 2.682 102 G HA2 0.457 4.417 3.960 0.000 0.000 0.290 102 G HA3 0.457 4.417 3.960 0.000 0.000 0.290 102 G C -0.262 174.639 174.900 0.003 0.000 1.425 102 G CA -0.057 45.045 45.100 0.003 0.000 0.807 102 G HN 0.015 nan 8.290 nan 0.000 0.482 103 E N -0.621 119.582 120.200 0.005 0.000 2.204 103 E HA -0.042 4.308 4.350 0.000 0.000 0.195 103 E C 1.024 177.625 176.600 0.003 0.000 0.990 103 E CA 0.723 57.127 56.400 0.007 0.000 0.821 103 E CB 0.154 29.861 29.700 0.012 0.000 0.750 103 E HN 0.269 nan 8.360 nan 0.000 0.477 104 R N 0.156 120.654 120.500 -0.002 0.000 2.661 104 R HA 0.178 4.518 4.340 0.000 0.000 0.429 104 R C -0.839 175.445 176.300 -0.026 0.000 1.044 104 R CA -0.101 55.987 56.100 -0.019 0.000 1.065 104 R CB 0.697 30.984 30.300 -0.022 0.000 1.377 104 R HN -0.177 nan 8.270 nan 0.000 0.600 105 K N 1.430 121.822 120.400 -0.013 0.000 2.482 105 K HA 0.445 4.765 4.320 0.000 0.000 0.251 105 K C -0.631 175.968 176.600 -0.002 0.000 0.936 105 K CA -0.697 55.585 56.287 -0.008 0.000 0.791 105 K CB 2.787 35.286 32.500 -0.002 0.000 1.213 105 K HN 0.029 nan 8.250 nan 0.000 0.428 106 V N -1.393 118.523 119.914 0.003 0.000 3.049 106 V HA 0.612 4.732 4.120 0.000 0.000 0.309 106 V C -0.558 175.551 176.094 0.024 0.000 1.148 106 V CA -1.053 61.253 62.300 0.010 0.000 0.990 106 V CB 2.137 33.964 31.823 0.006 0.000 1.039 106 V HN 0.303 nan 8.190 nan 0.000 0.430 107 V N 3.618 123.548 119.914 0.026 0.000 2.407 107 V HA 0.712 4.833 4.120 0.000 0.000 0.278 107 V C 0.192 176.313 176.094 0.046 0.000 1.037 107 V CA 0.022 62.345 62.300 0.039 0.000 0.900 107 V CB 1.293 33.129 31.823 0.022 0.000 0.983 107 V HN 1.185 nan 8.190 nan 0.000 0.459 108 V N 2.394 122.353 119.914 0.075 0.000 2.914 108 V HA 0.773 4.893 4.120 0.000 0.000 0.314 108 V C -0.716 175.441 176.094 0.104 0.000 1.084 108 V CA -0.998 61.344 62.300 0.070 0.000 0.963 108 V CB 1.939 33.795 31.823 0.054 0.000 1.025 108 V HN 0.846 nan 8.190 nan 0.000 0.432 109 K N 2.145 122.591 120.400 0.077 0.000 2.371 109 K HA 0.728 5.048 4.320 0.000 0.000 0.251 109 K C -0.103 176.537 176.600 0.067 0.000 0.934 109 K CA -0.164 56.175 56.287 0.087 0.000 0.798 109 K CB 2.303 34.836 32.500 0.055 0.000 1.204 109 K HN 1.163 nan 8.250 nan 0.000 0.427 110 S N 1.287 117.034 115.700 0.077 0.000 2.693 110 S HA 0.089 4.559 4.470 0.000 0.000 0.276 110 S C 1.132 175.755 174.600 0.038 0.000 1.192 110 S CA -0.345 57.883 58.200 0.046 0.000 0.994 110 S CB 1.491 64.717 63.200 0.044 0.000 1.012 110 S HN 0.693 nan 8.310 nan 0.000 0.550 111 S N 0.602 116.317 115.700 0.025 0.000 2.402 111 S HA -0.169 4.301 4.470 0.000 0.000 0.233 111 S C 1.948 176.563 174.600 0.025 0.000 1.030 111 S CA 2.193 60.406 58.200 0.021 0.000 1.003 111 S CB -1.529 61.679 63.200 0.014 0.000 0.813 111 S HN 0.998 nan 8.310 nan 0.000 0.477 112 T N -2.910 111.663 114.554 0.031 0.000 2.962 112 T HA 0.351 4.701 4.350 0.000 0.000 0.270 112 T C 1.647 176.370 174.700 0.039 0.000 1.088 112 T CA 1.562 63.683 62.100 0.035 0.000 1.127 112 T CB -0.305 68.588 68.868 0.042 0.000 0.883 112 T HN 0.871 nan 8.240 nan 0.000 0.493 113 G N 1.659 110.487 108.800 0.047 0.000 3.131 113 G HA2 -0.072 3.888 3.960 0.000 0.000 0.198 113 G HA3 -0.072 3.888 3.960 0.000 0.000 0.198 113 G C -2.312 172.616 174.900 0.046 0.000 1.435 113 G CA -0.323 44.801 45.100 0.039 0.000 1.016 113 G HN 0.700 nan 8.290 nan 0.000 0.499 114 P HA 0.500 nan 4.420 nan 0.000 0.271 114 P C -0.249 177.117 177.300 0.111 0.000 1.226 114 P CA 0.550 63.679 63.100 0.048 0.000 0.765 114 P CB 1.495 33.237 31.700 0.069 0.000 0.835 115 S N 2.522 118.214 115.700 -0.013 0.000 2.616 115 S HA 0.637 5.107 4.470 0.000 0.000 0.277 115 S C -0.341 174.193 174.600 -0.111 0.000 1.234 115 S CA -0.132 58.094 58.200 0.043 0.000 1.028 115 S CB 0.226 63.424 63.200 -0.003 0.000 0.988 115 S HN 0.322 nan 8.310 nan 0.000 0.522 116 F N 0.865 120.810 119.950 -0.008 0.000 2.588 116 F HA 0.486 5.013 4.527 0.000 0.000 0.310 116 F C -0.607 175.186 175.800 -0.012 0.000 1.082 116 F CA -0.998 56.996 58.000 -0.010 0.000 0.929 116 F CB 1.372 40.365 39.000 -0.011 0.000 1.254 116 F HN 0.319 nan 8.300 nan 0.000 0.455 117 L N 5.014 126.329 121.223 0.154 0.000 2.264 117 L HA 0.797 5.137 4.340 0.000 0.000 0.289 117 L C -0.737 176.196 176.870 0.105 0.000 1.044 117 L CA -0.564 54.328 54.840 0.087 0.000 0.807 117 L CB 0.655 42.737 42.059 0.038 0.000 1.192 117 L HN 0.431 nan 8.230 nan 0.000 0.425 118 V N 2.316 122.270 119.914 0.066 0.000 3.074 118 V HA 0.695 4.815 4.120 0.000 0.000 0.314 118 V C -0.200 175.889 176.094 -0.009 0.000 1.117 118 V CA -1.043 61.276 62.300 0.031 0.000 1.014 118 V CB 1.872 33.703 31.823 0.013 0.000 1.057 118 V HN 0.771 nan 8.190 nan 0.000 0.438 119 N N 0.472 119.150 118.700 -0.037 0.000 2.445 119 N HA 0.597 5.337 4.740 0.000 0.000 0.264 119 N C -0.850 174.599 175.510 -0.103 0.000 1.227 119 N CA -0.170 52.837 53.050 -0.072 0.000 0.963 119 N CB 1.816 40.245 38.487 -0.097 0.000 1.188 119 N HN 0.665 nan 8.380 nan 0.000 0.491 120 V N 0.828 120.660 119.914 -0.136 0.000 2.487 120 V HA 0.224 4.344 4.120 0.000 0.000 0.298 120 V C 0.394 176.313 176.094 -0.292 0.000 1.028 120 V CA -0.892 61.311 62.300 -0.162 0.000 0.860 120 V CB 1.478 33.239 31.823 -0.103 0.000 0.991 120 V HN 0.812 nan 8.190 nan 0.000 0.427 121 S N 3.583 119.045 115.700 -0.397 0.000 2.576 121 S HA 0.108 4.578 4.470 0.000 0.000 0.272 121 S C 1.074 175.336 174.600 -0.563 0.000 1.352 121 S CA -0.162 57.644 58.200 -0.655 0.000 1.021 121 S CB 0.329 62.924 63.200 -1.009 0.000 0.887 121 S HN 0.723 nan 8.310 nan 0.000 0.542 122 H N 1.380 120.261 119.070 -0.316 0.000 2.421 122 H HA -0.038 4.518 4.556 0.000 0.000 0.298 122 H C 1.498 176.786 175.328 -0.065 0.000 1.087 122 H CA 1.734 57.694 56.048 -0.146 0.000 1.330 122 H CB -0.557 29.159 29.762 -0.077 0.000 1.388 122 H HN 0.895 nan 8.280 nan 0.000 0.526 123 F N 0.172 120.174 119.950 0.086 0.000 2.816 123 F HA 0.325 4.852 4.527 0.000 0.000 0.302 123 F C 0.309 176.124 175.800 0.025 0.000 1.178 123 F CA -0.705 57.326 58.000 0.052 0.000 1.421 123 F CB -0.839 38.184 39.000 0.038 0.000 1.114 123 F HN -0.273 nan 8.300 nan 0.000 0.573 124 V N 2.007 121.998 119.914 0.127 0.000 2.435 124 V HA 0.208 4.328 4.120 0.000 0.000 0.290 124 V C -0.179 175.956 176.094 0.068 0.000 1.030 124 V CA -0.969 61.402 62.300 0.119 0.000 0.881 124 V CB 1.330 33.166 31.823 0.022 0.000 0.983 124 V HN 0.241 nan 8.190 nan 0.000 0.445 125 N N 7.667 126.411 118.700 0.073 0.000 2.405 125 N HA 0.186 4.926 4.740 0.000 0.000 0.260 125 N C -1.173 174.356 175.510 0.032 0.000 1.152 125 N CA -1.861 51.219 53.050 0.051 0.000 0.948 125 N CB 1.608 40.123 38.487 0.047 0.000 1.111 125 N HN 0.339 nan 8.380 nan 0.000 0.485 126 P HA -0.117 nan 4.420 nan 0.000 0.221 126 P C 0.237 177.546 177.300 0.015 0.000 1.145 126 P CA 0.917 64.026 63.100 0.014 0.000 0.795 126 P CB 0.531 32.238 31.700 0.012 0.000 0.775 127 D N 0.147 120.559 120.400 0.019 0.000 2.219 127 D HA -0.115 4.525 4.640 0.000 0.000 0.205 127 D C 1.504 177.814 176.300 0.016 0.000 0.970 127 D CA 0.905 54.915 54.000 0.016 0.000 0.851 127 D CB -0.547 40.263 40.800 0.017 0.000 0.943 127 D HN 0.224 nan 8.370 nan 0.000 0.488 128 D N -0.013 120.399 120.400 0.020 0.000 2.348 128 D HA -0.012 4.628 4.640 0.000 0.000 0.216 128 D C 0.570 176.880 176.300 0.016 0.000 0.970 128 D CA 0.233 54.245 54.000 0.019 0.000 0.889 128 D CB 0.565 41.381 40.800 0.026 0.000 0.912 128 D HN 0.243 nan 8.370 nan 0.000 0.524 129 L N 0.690 121.922 121.223 0.014 0.000 2.312 129 L HA 0.544 4.884 4.340 0.000 0.000 0.281 129 L C 0.103 176.979 176.870 0.010 0.000 1.070 129 L CA -0.466 54.381 54.840 0.011 0.000 0.805 129 L CB 1.608 43.671 42.059 0.007 0.000 1.174 129 L HN -0.176 nan 8.230 nan 0.000 0.434 130 A N 4.572 127.398 122.820 0.009 0.000 2.605 130 A HA 0.728 5.049 4.320 0.000 0.000 0.294 130 A C -2.830 174.759 177.584 0.009 0.000 1.062 130 A CA -1.199 50.843 52.037 0.009 0.000 0.682 130 A CB 1.602 20.607 19.000 0.008 0.000 1.278 130 A HN 0.400 nan 8.150 nan 0.000 0.410 131 P HA 0.303 nan 4.420 nan 0.000 0.265 131 P C 1.038 178.344 177.300 0.009 0.000 1.193 131 P CA 1.958 65.063 63.100 0.009 0.000 0.765 131 P CB 0.807 32.511 31.700 0.007 0.000 0.823 132 G N 2.193 110.999 108.800 0.010 0.000 2.234 132 G HA2 -0.203 3.757 3.960 0.000 0.000 0.235 132 G HA3 -0.203 3.757 3.960 0.000 0.000 0.235 132 G C 0.141 175.047 174.900 0.010 0.000 0.997 132 G CA -0.237 44.868 45.100 0.009 0.000 0.623 132 G HN 0.558 nan 8.290 nan 0.000 0.514 133 K N 0.861 121.267 120.400 0.010 0.000 2.202 133 K HA 0.482 4.802 4.320 0.000 0.000 0.264 133 K C 0.471 177.078 176.600 0.011 0.000 1.010 133 K CA -0.350 55.943 56.287 0.011 0.000 0.940 133 K CB 0.784 33.290 32.500 0.011 0.000 0.983 133 K HN 0.230 nan 8.250 nan 0.000 0.475 134 R N 1.189 121.695 120.500 0.011 0.000 2.349 134 R HA 0.275 4.615 4.340 0.000 0.000 0.299 134 R C -0.198 176.109 176.300 0.011 0.000 1.027 134 R CA -0.624 55.482 56.100 0.011 0.000 0.958 134 R CB 1.028 31.333 30.300 0.009 0.000 1.047 134 R HN 0.427 nan 8.270 nan 0.000 0.468 135 V N -1.072 118.848 119.914 0.010 0.000 2.914 135 V HA 0.532 4.653 4.120 0.000 0.000 0.314 135 V C -0.374 175.724 176.094 0.006 0.000 1.084 135 V CA -1.118 61.188 62.300 0.010 0.000 0.963 135 V CB 1.991 33.818 31.823 0.006 0.000 1.025 135 V HN 0.777 nan 8.190 nan 0.000 0.432 136 C N 4.046 123.353 119.300 0.011 0.000 2.295 136 C HA 0.752 5.212 4.460 0.000 0.000 0.331 136 C C 0.050 175.040 174.990 -0.000 0.000 1.280 136 C CA -0.476 58.547 59.018 0.009 0.000 1.746 136 C CB -0.280 27.474 27.740 0.023 0.000 2.328 136 C HN 0.804 nan 8.230 nan 0.000 0.521 137 L N 4.049 125.261 121.223 -0.018 0.000 2.346 137 L HA 0.477 4.817 4.340 0.000 0.000 0.276 137 L C 0.331 177.178 176.870 -0.039 0.000 1.006 137 L CA -0.445 54.373 54.840 -0.038 0.000 0.817 137 L CB 0.727 42.748 42.059 -0.064 0.000 1.272 137 L HN 0.674 nan 8.230 nan 0.000 0.421 138 N N 2.128 120.804 118.700 -0.041 0.000 2.454 138 N HA -0.022 4.718 4.740 0.000 0.000 0.254 138 N C 0.596 176.071 175.510 -0.058 0.000 1.228 138 N CA 0.286 53.315 53.050 -0.036 0.000 0.900 138 N CB 1.218 39.683 38.487 -0.035 0.000 1.089 138 N HN 0.731 nan 8.380 nan 0.000 0.449 139 Q N 1.315 121.086 119.800 -0.049 0.000 2.181 139 Q HA -0.166 4.174 4.340 0.000 0.000 0.205 139 Q C 1.189 177.145 176.000 -0.074 0.000 0.980 139 Q CA 1.371 57.137 55.803 -0.062 0.000 0.862 139 Q CB 0.197 28.910 28.738 -0.042 0.000 0.905 139 Q HN 0.658 nan 8.270 nan 0.000 0.429 140 Q N -0.972 118.792 119.800 -0.060 0.000 2.226 140 Q HA -0.029 4.311 4.340 0.000 0.000 0.199 140 Q C 2.119 178.077 176.000 -0.071 0.000 0.945 140 Q CA 1.730 57.498 55.803 -0.058 0.000 0.861 140 Q CB 0.120 28.837 28.738 -0.036 0.000 0.953 140 Q HN 0.488 nan 8.270 nan 0.000 0.490 141 T N -2.304 112.208 114.554 -0.070 0.000 3.037 141 T HA 0.209 4.559 4.350 0.000 0.000 0.251 141 T C 1.158 175.800 174.700 -0.098 0.000 1.079 141 T CA -0.034 62.023 62.100 -0.070 0.000 1.067 141 T CB 0.185 69.018 68.868 -0.058 0.000 0.948 141 T HN 0.245 nan 8.240 nan 0.000 0.496 142 L N 0.601 121.753 121.223 -0.120 0.000 4.496 142 L HA -0.158 4.182 4.340 0.000 0.000 0.419 142 L C -0.115 176.699 176.870 -0.095 0.000 1.139 142 L CA 0.310 55.065 54.840 -0.143 0.000 0.975 142 L CB -2.849 39.067 42.059 -0.238 0.000 2.099 142 L HN 0.353 nan 8.230 nan 0.000 0.818 143 T N 0.871 115.373 114.554 -0.086 0.000 2.888 143 T HA 0.275 4.625 4.350 0.000 0.000 0.301 143 T C 0.733 175.382 174.700 -0.086 0.000 1.001 143 T CA -0.307 61.737 62.100 -0.093 0.000 1.147 143 T CB 1.488 70.284 68.868 -0.119 0.000 0.931 143 T HN 0.058 nan 8.240 nan 0.000 0.541 144 V N 5.426 125.289 119.914 -0.085 0.000 2.450 144 V HA 0.038 4.158 4.120 0.000 0.000 0.281 144 V C 1.370 177.416 176.094 -0.079 0.000 1.019 144 V CA 0.255 62.519 62.300 -0.060 0.000 1.062 144 V CB 0.410 32.204 31.823 -0.049 0.000 0.979 144 V HN 0.894 nan 8.190 nan 0.000 0.477 145 V N 0.145 120.056 119.914 -0.005 0.000 3.605 145 V HA 0.516 4.636 4.120 0.000 0.000 0.284 145 V C 0.220 176.467 176.094 0.255 0.000 1.386 145 V CA 0.271 62.630 62.300 0.098 0.000 1.053 145 V CB 0.578 32.508 31.823 0.178 0.000 0.857 145 V HN 0.761 nan 8.190 nan 0.000 0.436 146 D N -0.831 119.645 120.400 0.126 0.000 2.663 146 D HA 0.481 5.121 4.640 0.000 0.000 0.233 146 D C -1.604 174.731 176.300 0.058 0.000 1.240 146 D CA -0.130 53.936 54.000 0.111 0.000 0.774 146 D CB 2.791 43.644 40.800 0.087 0.000 1.443 146 D HN -0.061 nan 8.370 nan 0.000 0.441 147 V N 2.940 122.884 119.914 0.050 0.000 2.409 147 V HA 0.429 4.550 4.120 0.000 0.000 0.291 147 V C 0.352 176.461 176.094 0.025 0.000 1.020 147 V CA -0.725 61.594 62.300 0.032 0.000 0.848 147 V CB 1.353 33.193 31.823 0.030 0.000 0.990 147 V HN 0.428 nan 8.190 nan 0.000 0.430 148 L N 7.053 128.287 121.223 0.019 0.000 2.417 148 L HA 0.387 4.728 4.340 0.000 0.000 0.268 148 L C -1.780 175.098 176.870 0.012 0.000 1.158 148 L CA -1.509 53.339 54.840 0.014 0.000 0.819 148 L CB 0.854 42.920 42.059 0.011 0.000 1.112 148 L HN 0.429 nan 8.230 nan 0.000 0.458 149 P HA 0.078 nan 4.420 nan 0.000 0.271 149 P C -0.686 176.619 177.300 0.008 0.000 1.216 149 P CA -0.296 62.809 63.100 0.009 0.000 0.776 149 P CB 0.665 32.369 31.700 0.007 0.000 0.881 150 E N 1.575 121.780 120.200 0.008 0.000 2.415 150 E HA 0.115 4.466 4.350 0.000 0.000 0.262 150 E C 0.280 176.884 176.600 0.006 0.000 1.038 150 E CA -0.129 56.275 56.400 0.007 0.000 0.921 150 E CB 0.439 30.143 29.700 0.007 0.000 0.950 150 E HN 0.390 nan 8.360 nan 0.000 0.438 151 L N 0.000 121.226 121.223 0.005 0.000 0.000 151 L HA 0.000 4.340 4.340 0.000 0.000 0.000 151 L CA 0.000 54.843 54.840 0.004 0.000 0.000 151 L CB 0.000 42.062 42.059 0.004 0.000 0.000 151 L HN 0.000 nan 8.230 nan 0.000 0.000