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_I DATA FIRST_RESID 75 DATA SEQUENCE KENEILRREL DRXRVPPLIV GTVVDKVGER KVVVKSSTGP SFLVNVSHFV DATA SEQUENCE NPDDLAPGKR VCLNQQTLTV VDVLPELE 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 0.000 176.598 176.600 -0.004 0.000 0.000 75 K CA 0.000 56.285 56.287 -0.004 0.000 0.000 75 K CB 0.000 32.498 32.500 -0.004 0.000 0.000 76 E N 1.128 121.326 120.200 -0.003 0.000 2.118 76 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 76 E C 0.906 177.504 176.600 -0.004 0.000 0.992 76 E CA 1.777 58.175 56.400 -0.003 0.000 0.804 76 E CB 0.145 29.843 29.700 -0.003 0.000 0.741 76 E HN 0.403 nan 8.360 nan 0.000 0.458 77 N N 0.624 119.322 118.700 -0.004 0.000 2.270 77 N HA -0.116 4.623 4.740 -0.001 0.000 0.181 77 N C 1.382 176.889 175.510 -0.004 0.000 1.016 77 N CA 0.990 54.038 53.050 -0.004 0.000 0.870 77 N CB -0.049 38.436 38.487 -0.004 0.000 0.979 77 N HN 0.336 nan 8.380 nan 0.000 0.431 78 E N 0.419 120.616 120.200 -0.005 0.000 2.072 78 E HA -0.040 4.310 4.350 -0.001 0.000 0.191 78 E C 1.901 178.497 176.600 -0.006 0.000 0.985 78 E CA 0.564 56.960 56.400 -0.006 0.000 0.801 78 E CB -0.020 29.676 29.700 -0.006 0.000 0.750 78 E HN 0.337 nan 8.360 nan 0.000 0.452 79 I N 1.124 121.690 120.570 -0.005 0.000 2.179 79 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 79 I C 2.344 178.458 176.117 -0.005 0.000 1.088 79 I CA 1.078 62.375 61.300 -0.006 0.000 1.357 79 I CB -0.237 37.761 38.000 -0.005 0.000 1.051 79 I HN 0.115 nan 8.210 nan 0.000 0.409 80 L N 0.090 121.310 121.223 -0.005 0.000 2.083 80 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 80 L C 2.737 179.604 176.870 -0.005 0.000 1.083 80 L CA 1.414 56.251 54.840 -0.005 0.000 0.752 80 L CB -0.581 41.476 42.059 -0.004 0.000 0.899 80 L HN 0.191 nan 8.230 nan 0.000 0.433 81 R N -0.383 120.114 120.500 -0.006 0.000 2.115 81 R HA -0.143 4.196 4.340 -0.001 0.000 0.226 81 R C 2.386 178.682 176.300 -0.007 0.000 1.100 81 R CA 0.932 57.028 56.100 -0.006 0.000 0.980 81 R CB -0.205 30.091 30.300 -0.006 0.000 0.875 81 R HN 0.184 nan 8.270 nan 0.000 0.445 82 R N 1.455 121.950 120.500 -0.008 0.000 2.066 82 R HA -0.160 4.180 4.340 -0.001 0.000 0.232 82 R C 1.983 178.278 176.300 -0.008 0.000 1.131 82 R CA 1.819 57.914 56.100 -0.009 0.000 0.955 82 R CB -0.324 29.971 30.300 -0.009 0.000 0.851 82 R HN 0.004 nan 8.270 nan 0.000 0.432 83 E N 0.107 120.303 120.200 -0.007 0.000 2.077 83 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 83 E C 1.777 178.373 176.600 -0.006 0.000 0.989 83 E CA 1.395 57.791 56.400 -0.006 0.000 0.800 83 E CB -0.458 29.238 29.700 -0.005 0.000 0.746 83 E HN 0.324 nan 8.360 nan 0.000 0.452 84 L N 0.815 122.034 121.223 -0.006 0.000 2.046 84 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 84 L C 1.928 178.794 176.870 -0.007 0.000 1.077 84 L CA 2.333 57.170 54.840 -0.006 0.000 0.747 84 L CB -0.799 41.257 42.059 -0.005 0.000 0.896 84 L HN 0.173 nan 8.230 nan 0.000 0.432 85 D N -0.605 119.791 120.400 -0.008 0.000 2.097 85 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 85 D C 1.233 177.527 176.300 -0.010 0.000 0.989 85 D CA 0.880 54.875 54.000 -0.009 0.000 0.827 85 D CB 0.059 40.852 40.800 -0.011 0.000 0.966 85 D HN 0.299 nan 8.370 nan 0.000 0.456 89 V N 2.313 122.222 119.914 -0.009 0.000 2.740 89 V HA 0.344 4.463 4.120 -0.001 0.000 0.303 89 V C -1.806 174.283 176.094 -0.010 0.000 1.054 89 V CA -1.337 60.957 62.300 -0.010 0.000 1.106 89 V CB -0.067 31.749 31.823 -0.012 0.000 0.957 89 V HN -0.019 nan 8.190 nan 0.000 0.486 90 P HA 0.335 nan 4.420 nan 0.000 0.271 90 P C -2.418 174.875 177.300 -0.011 0.000 1.218 90 P CA -0.898 62.195 63.100 -0.011 0.000 0.780 90 P CB 0.103 31.795 31.700 -0.013 0.000 0.901 91 P HA 0.276 nan 4.420 nan 0.000 0.274 91 P C -0.657 176.636 177.300 -0.012 0.000 1.246 91 P CA -0.261 62.833 63.100 -0.009 0.000 0.795 91 P CB 0.935 32.631 31.700 -0.007 0.000 1.006 92 L N 1.102 122.319 121.223 -0.010 0.000 2.317 92 L HA 0.461 4.801 4.340 -0.001 0.000 0.281 92 L C 0.644 177.508 176.870 -0.010 0.000 1.024 92 L CA -1.104 53.728 54.840 -0.013 0.000 0.810 92 L CB 1.095 43.148 42.059 -0.009 0.000 1.240 92 L HN 0.249 nan 8.230 nan 0.000 0.427 93 I N 2.810 123.371 120.570 -0.014 0.000 2.496 93 I HA 0.130 4.299 4.170 -0.001 0.000 0.285 93 I C -0.038 176.081 176.117 0.003 0.000 1.080 93 I CA -0.438 60.858 61.300 -0.006 0.000 1.404 93 I CB 1.344 39.335 38.000 -0.014 0.000 1.403 93 I HN 0.230 nan 8.210 nan 0.000 0.539 94 V N 5.890 125.811 119.914 0.012 0.000 2.465 94 V HA 0.635 4.755 4.120 -0.001 0.000 0.279 94 V C 0.681 176.792 176.094 0.028 0.000 1.045 94 V CA -0.145 62.165 62.300 0.016 0.000 0.938 94 V CB 1.031 32.862 31.823 0.014 0.000 0.986 94 V HN 0.977 nan 8.190 nan 0.000 0.467 95 G N 2.847 111.665 108.800 0.031 0.000 2.798 95 G HA2 0.695 4.655 3.960 -0.001 0.000 0.286 95 G HA3 0.695 4.655 3.960 -0.001 0.000 0.286 95 G C -1.028 173.893 174.900 0.034 0.000 1.389 95 G CA -0.521 44.605 45.100 0.044 0.000 0.894 95 G HN 0.532 nan 8.290 nan 0.000 0.488 96 T N 0.350 114.926 114.554 0.037 0.000 2.841 96 T HA 0.439 4.788 4.350 -0.001 0.000 0.285 96 T C -0.033 174.684 174.700 0.028 0.000 0.991 96 T CA -0.293 61.823 62.100 0.027 0.000 0.966 96 T CB 1.757 70.638 68.868 0.021 0.000 0.962 96 T HN 0.395 nan 8.240 nan 0.000 0.438 97 V N 4.408 124.336 119.914 0.023 0.000 2.540 97 V HA 0.016 4.135 4.120 -0.001 0.000 0.297 97 V C 1.322 177.426 176.094 0.017 0.000 1.024 97 V CA 0.403 62.716 62.300 0.021 0.000 1.105 97 V CB 0.802 32.635 31.823 0.016 0.000 0.938 97 V HN 0.847 nan 8.190 nan 0.000 0.482 98 V N 3.397 123.321 119.914 0.017 0.000 2.436 98 V HA 0.159 4.279 4.120 -0.001 0.000 0.240 98 V C 0.465 176.563 176.094 0.008 0.000 1.040 98 V CA 1.412 63.718 62.300 0.010 0.000 1.052 98 V CB 0.078 31.905 31.823 0.007 0.000 0.707 98 V HN 1.068 nan 8.190 nan 0.000 0.469 99 D N -1.876 118.530 120.400 0.010 0.000 2.722 99 D HA 0.216 4.856 4.640 -0.001 0.000 0.231 99 D C -1.133 175.172 176.300 0.008 0.000 1.218 99 D CA -0.588 53.416 54.000 0.007 0.000 0.753 99 D CB 1.199 42.002 40.800 0.004 0.000 1.471 99 D HN -0.013 nan 8.370 nan 0.000 0.455 100 K N 1.267 121.671 120.400 0.005 0.000 2.249 100 K HA 0.401 4.721 4.320 -0.001 0.000 0.280 100 K C 0.706 177.308 176.600 0.003 0.000 1.033 100 K CA -0.346 55.944 56.287 0.004 0.000 0.946 100 K CB 1.572 34.073 32.500 0.001 0.000 1.005 100 K HN 0.333 nan 8.250 nan 0.000 0.469 101 V N -1.115 118.801 119.914 0.003 0.000 3.432 101 V HA 0.407 4.527 4.120 -0.001 0.000 0.298 101 V C 0.416 176.510 176.094 0.001 0.000 1.464 101 V CA 0.032 62.334 62.300 0.002 0.000 1.046 101 V CB 0.544 32.370 31.823 0.005 0.000 0.887 101 V HN 0.788 nan 8.190 nan 0.000 0.441 102 G N -0.459 108.340 108.800 -0.001 0.000 2.559 102 G HA2 0.403 4.362 3.960 -0.001 0.000 0.291 102 G HA3 0.403 4.362 3.960 -0.001 0.000 0.291 102 G C -0.079 174.817 174.900 -0.006 0.000 1.424 102 G CA 0.291 45.389 45.100 -0.003 0.000 0.786 102 G HN 0.036 nan 8.290 nan 0.000 0.485 103 E N -0.371 119.825 120.200 -0.006 0.000 2.082 103 E HA -0.217 4.133 4.350 -0.001 0.000 0.215 103 E C 1.189 177.778 176.600 -0.019 0.000 1.048 103 E CA 1.626 58.021 56.400 -0.008 0.000 0.869 103 E CB -0.000 29.698 29.700 -0.004 0.000 0.773 103 E HN 0.361 nan 8.360 nan 0.000 0.466 104 R N -0.212 120.270 120.500 -0.031 0.000 2.776 104 R HA 0.267 4.606 4.340 -0.001 0.000 0.391 104 R C -0.921 175.349 176.300 -0.049 0.000 1.116 104 R CA -0.112 55.954 56.100 -0.056 0.000 1.056 104 R CB 0.783 31.018 30.300 -0.107 0.000 1.369 104 R HN -0.059 nan 8.270 nan 0.000 0.590 105 K N 1.082 121.466 120.400 -0.026 0.000 2.471 105 K HA 0.425 4.744 4.320 -0.001 0.000 0.252 105 K C -0.835 175.763 176.600 -0.004 0.000 0.938 105 K CA -0.762 55.516 56.287 -0.014 0.000 0.796 105 K CB 2.857 35.353 32.500 -0.008 0.000 1.161 105 K HN -0.048 nan 8.250 nan 0.000 0.425 106 V N -0.966 118.951 119.914 0.005 0.000 2.925 106 V HA 0.575 4.694 4.120 -0.001 0.000 0.311 106 V C -0.586 175.525 176.094 0.029 0.000 1.104 106 V CA -1.019 61.288 62.300 0.013 0.000 0.954 106 V CB 1.864 33.694 31.823 0.011 0.000 1.022 106 V HN 0.392 nan 8.190 nan 0.000 0.427 107 V N 3.599 123.530 119.914 0.029 0.000 2.432 107 V HA 0.579 4.698 4.120 -0.001 0.000 0.275 107 V C -0.013 176.109 176.094 0.047 0.000 1.043 107 V CA -0.221 62.103 62.300 0.040 0.000 0.925 107 V CB 1.422 33.257 31.823 0.021 0.000 0.985 107 V HN 0.775 nan 8.190 nan 0.000 0.466 108 V N 5.068 125.030 119.914 0.080 0.000 2.604 108 V HA 0.434 4.554 4.120 -0.001 0.000 0.305 108 V C -0.025 176.128 176.094 0.099 0.000 1.043 108 V CA -1.023 61.328 62.300 0.086 0.000 0.888 108 V CB 2.049 33.934 31.823 0.102 0.000 0.995 108 V HN 0.808 nan 8.190 nan 0.000 0.429 109 K N 2.819 123.257 120.400 0.063 0.000 2.264 109 K HA 0.389 4.709 4.320 -0.001 0.000 0.277 109 K C 0.058 176.707 176.600 0.082 0.000 1.067 109 K CA 0.006 56.322 56.287 0.047 0.000 0.900 109 K CB 1.073 33.582 32.500 0.015 0.000 1.124 109 K HN 0.733 nan 8.250 nan 0.000 0.469 110 S N 2.109 117.895 115.700 0.143 0.000 2.564 110 S HA -0.010 4.460 4.470 -0.001 0.000 0.278 110 S C 1.315 175.973 174.600 0.095 0.000 1.333 110 S CA -0.185 58.111 58.200 0.159 0.000 1.048 110 S CB 0.853 64.240 63.200 0.312 0.000 0.900 110 S HN 0.715 nan 8.310 nan 0.000 0.505 111 S N 2.680 118.421 115.700 0.069 0.000 2.507 111 S HA -0.107 4.363 4.470 -0.001 0.000 0.235 111 S C 1.625 176.255 174.600 0.049 0.000 0.988 111 S CA 1.203 59.430 58.200 0.046 0.000 0.944 111 S CB -1.022 62.197 63.200 0.033 0.000 0.762 111 S HN 0.934 nan 8.310 nan 0.000 0.526 112 T N -3.020 111.578 114.554 0.073 0.000 3.118 112 T HA 0.512 4.861 4.350 -0.001 0.000 0.260 112 T C 1.515 176.257 174.700 0.069 0.000 1.139 112 T CA 0.844 62.988 62.100 0.073 0.000 1.085 112 T CB -0.168 68.757 68.868 0.095 0.000 0.934 112 T HN 0.922 nan 8.240 nan 0.000 0.518 113 G N 1.934 110.771 108.800 0.061 0.000 3.038 113 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.197 113 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.197 113 G C -2.247 172.639 174.900 -0.022 0.000 1.925 113 G CA -0.270 44.843 45.100 0.022 0.000 1.405 113 G HN 0.692 nan 8.290 nan 0.000 0.524 114 P HA 0.599 nan 4.420 nan 0.000 0.274 114 P C -0.609 176.441 177.300 -0.418 0.000 1.256 114 P CA 0.158 63.083 63.100 -0.292 0.000 0.795 114 P CB 1.489 32.919 31.700 -0.450 0.000 1.038 115 S N -0.237 115.123 115.700 -0.565 0.000 2.501 115 S HA 0.699 5.169 4.470 -0.001 0.000 0.301 115 S C -0.654 173.559 174.600 -0.646 0.000 1.096 115 S CA -0.203 57.766 58.200 -0.385 0.000 1.063 115 S CB 0.280 63.373 63.200 -0.177 0.000 1.042 115 S HN 0.299 nan 8.310 nan 0.000 0.494 116 F N 1.115 121.063 119.950 -0.003 0.000 2.620 116 F HA 0.600 5.126 4.527 -0.000 0.000 0.320 116 F C -0.654 175.143 175.800 -0.006 0.000 1.069 116 F CA -1.128 56.869 58.000 -0.004 0.000 0.953 116 F CB 1.048 40.046 39.000 -0.004 0.000 1.322 116 F HN 0.287 nan 8.300 nan 0.000 0.479 117 L N 3.717 125.054 121.223 0.191 0.000 2.276 117 L HA 0.780 5.120 4.340 -0.001 0.000 0.286 117 L C -0.667 176.260 176.870 0.094 0.000 1.024 117 L CA -0.767 54.133 54.840 0.101 0.000 0.826 117 L CB 0.712 42.807 42.059 0.060 0.000 1.211 117 L HN 0.474 nan 8.230 nan 0.000 0.422 118 V N 2.264 122.216 119.914 0.063 0.000 3.126 118 V HA 0.708 4.828 4.120 -0.001 0.000 0.314 118 V C -0.056 176.036 176.094 -0.004 0.000 1.138 118 V CA -1.072 61.242 62.300 0.024 0.000 1.034 118 V CB 1.870 33.696 31.823 0.005 0.000 1.075 118 V HN 0.718 nan 8.190 nan 0.000 0.442 119 N N 0.386 119.070 118.700 -0.026 0.000 2.467 119 N HA 0.516 5.256 4.740 -0.001 0.000 0.262 119 N C -0.776 174.697 175.510 -0.062 0.000 1.234 119 N CA -0.182 52.837 53.050 -0.052 0.000 0.952 119 N CB 1.771 40.218 38.487 -0.067 0.000 1.158 119 N HN 0.645 nan 8.380 nan 0.000 0.463 120 V N 0.818 120.675 119.914 -0.094 0.000 2.384 120 V HA 0.141 4.260 4.120 -0.001 0.000 0.287 120 V C 0.645 176.648 176.094 -0.152 0.000 1.020 120 V CA -0.833 61.413 62.300 -0.089 0.000 0.850 120 V CB 1.395 33.174 31.823 -0.072 0.000 0.987 120 V HN 0.741 nan 8.190 nan 0.000 0.436 121 S N 4.114 119.760 115.700 -0.090 0.000 2.558 121 S HA -0.033 4.437 4.470 -0.001 0.000 0.291 121 S C 1.337 175.856 174.600 -0.136 0.000 1.306 121 S CA 0.014 58.167 58.200 -0.078 0.000 1.056 121 S CB 0.189 63.426 63.200 0.062 0.000 0.836 121 S HN 0.761 nan 8.310 nan 0.000 0.504 122 H N 3.723 122.721 119.070 -0.120 0.000 2.457 122 H HA -0.084 4.471 4.556 -0.001 0.000 0.297 122 H C 1.080 176.202 175.328 -0.344 0.000 1.092 122 H CA 1.704 57.587 56.048 -0.276 0.000 1.309 122 H CB -0.189 29.312 29.762 -0.435 0.000 1.382 122 H HN 0.789 nan 8.280 nan 0.000 0.535 123 F N 0.100 120.107 119.950 0.095 0.000 2.811 123 F HA 0.046 4.572 4.527 -0.000 0.000 0.301 123 F C 0.981 176.798 175.800 0.028 0.000 1.151 123 F CA -0.084 57.949 58.000 0.055 0.000 1.412 123 F CB 0.523 39.548 39.000 0.041 0.000 1.113 123 F HN -0.194 nan 8.300 nan 0.000 0.579 124 V N 0.647 120.634 119.914 0.123 0.000 2.532 124 V HA 0.155 4.275 4.120 -0.001 0.000 0.295 124 V C -0.199 175.919 176.094 0.040 0.000 1.041 124 V CA -1.009 61.336 62.300 0.075 0.000 0.926 124 V CB 1.614 33.462 31.823 0.042 0.000 0.992 124 V HN 0.030 nan 8.190 nan 0.000 0.457 125 N N 5.925 124.648 118.700 0.039 0.000 2.402 125 N HA 0.256 4.995 4.740 -0.001 0.000 0.252 125 N C -1.729 173.789 175.510 0.013 0.000 1.118 125 N CA -1.881 51.184 53.050 0.025 0.000 0.945 125 N CB 1.449 39.953 38.487 0.028 0.000 1.147 125 N HN 0.237 nan 8.380 nan 0.000 0.495 126 P HA -0.151 nan 4.420 nan 0.000 0.218 126 P C 0.188 177.490 177.300 0.003 0.000 1.150 126 P CA 1.186 64.285 63.100 -0.002 0.000 0.841 126 P CB 0.300 31.996 31.700 -0.007 0.000 0.784 127 D N -1.335 119.069 120.400 0.006 0.000 2.312 127 D HA -0.087 4.553 4.640 -0.001 0.000 0.211 127 D C 1.000 177.305 176.300 0.009 0.000 0.964 127 D CA 0.891 54.896 54.000 0.007 0.000 0.877 127 D CB -0.530 40.275 40.800 0.008 0.000 0.924 127 D HN 0.242 nan 8.370 nan 0.000 0.515 128 D N 0.062 120.468 120.400 0.011 0.000 2.328 128 D HA 0.070 4.709 4.640 -0.001 0.000 0.226 128 D C 0.313 176.619 176.300 0.010 0.000 1.066 128 D CA 0.098 54.105 54.000 0.012 0.000 0.861 128 D CB 0.824 41.633 40.800 0.015 0.000 0.912 128 D HN 0.206 nan 8.370 nan 0.000 0.521 129 L N 0.733 121.960 121.223 0.008 0.000 2.307 129 L HA 0.677 5.017 4.340 -0.001 0.000 0.284 129 L C -0.047 176.827 176.870 0.007 0.000 1.023 129 L CA -0.580 54.264 54.840 0.008 0.000 0.810 129 L CB 1.925 43.988 42.059 0.006 0.000 1.231 129 L HN -0.185 nan 8.230 nan 0.000 0.423 130 A N 4.131 126.956 122.820 0.007 0.000 2.610 130 A HA 0.778 5.097 4.320 -0.001 0.000 0.291 130 A C -2.885 174.703 177.584 0.007 0.000 1.086 130 A CA -1.343 50.697 52.037 0.006 0.000 0.677 130 A CB 1.515 20.518 19.000 0.006 0.000 1.278 130 A HN 0.422 nan 8.150 nan 0.000 0.414 131 P HA 0.323 nan 4.420 nan 0.000 0.261 131 P C 1.037 178.341 177.300 0.007 0.000 1.183 131 P CA 2.265 65.369 63.100 0.007 0.000 0.761 131 P CB 0.556 32.259 31.700 0.005 0.000 0.785 132 G N 1.594 110.399 108.800 0.008 0.000 2.213 132 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.236 132 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.236 132 G C 0.300 175.206 174.900 0.010 0.000 0.991 132 G CA -0.082 45.023 45.100 0.008 0.000 0.629 132 G HN 0.646 nan 8.290 nan 0.000 0.517 133 K N 1.697 122.103 120.400 0.010 0.000 2.412 133 K HA 0.478 4.798 4.320 -0.001 0.000 0.281 133 K C 0.780 177.388 176.600 0.013 0.000 1.027 133 K CA -0.192 56.101 56.287 0.011 0.000 0.989 133 K CB 0.199 32.705 32.500 0.011 0.000 0.935 133 K HN 0.351 nan 8.250 nan 0.000 0.475 134 R N 2.827 123.334 120.500 0.012 0.000 2.298 134 R HA 0.279 4.619 4.340 -0.001 0.000 0.310 134 R C -0.387 175.921 176.300 0.014 0.000 1.068 134 R CA -0.636 55.472 56.100 0.014 0.000 0.957 134 R CB 0.643 30.950 30.300 0.012 0.000 1.003 134 R HN 0.527 nan 8.270 nan 0.000 0.454 135 V N -0.629 119.294 119.914 0.016 0.000 3.074 135 V HA 0.590 4.710 4.120 -0.001 0.000 0.314 135 V C -0.360 175.741 176.094 0.012 0.000 1.117 135 V CA -1.085 61.223 62.300 0.014 0.000 1.014 135 V CB 2.085 33.917 31.823 0.015 0.000 1.057 135 V HN 0.749 nan 8.190 nan 0.000 0.438 136 C N 2.613 121.918 119.300 0.008 0.000 2.329 136 C HA 0.766 5.226 4.460 -0.001 0.000 0.329 136 C C -0.046 174.941 174.990 -0.004 0.000 1.275 136 C CA -0.559 58.461 59.018 0.003 0.000 1.726 136 C CB 0.073 27.814 27.740 0.002 0.000 2.291 136 C HN 0.810 nan 8.230 nan 0.000 0.514 137 L N 3.759 124.974 121.223 -0.014 0.000 2.329 137 L HA 0.463 4.802 4.340 -0.001 0.000 0.279 137 L C 0.329 177.174 176.870 -0.042 0.000 1.014 137 L CA -0.351 54.468 54.840 -0.034 0.000 0.814 137 L CB 0.729 42.755 42.059 -0.055 0.000 1.257 137 L HN 0.698 nan 8.230 nan 0.000 0.424 138 N N 2.238 120.911 118.700 -0.044 0.000 2.492 138 N HA -0.004 4.735 4.740 -0.001 0.000 0.260 138 N C 0.533 176.004 175.510 -0.064 0.000 1.215 138 N CA 0.268 53.294 53.050 -0.041 0.000 0.923 138 N CB 1.405 39.873 38.487 -0.032 0.000 1.092 138 N HN 0.727 nan 8.380 nan 0.000 0.448 139 Q N 1.994 121.762 119.800 -0.054 0.000 2.084 139 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 139 Q C 1.552 177.506 176.000 -0.076 0.000 0.978 139 Q CA 1.623 57.388 55.803 -0.064 0.000 0.844 139 Q CB 0.161 28.874 28.738 -0.041 0.000 0.898 139 Q HN 0.711 nan 8.270 nan 0.000 0.426 140 Q N -0.905 118.860 119.800 -0.058 0.000 2.083 140 Q HA -0.099 4.240 4.340 -0.001 0.000 0.198 140 Q C 1.864 177.821 176.000 -0.072 0.000 0.969 140 Q CA 1.734 57.504 55.803 -0.055 0.000 0.838 140 Q CB 0.211 28.929 28.738 -0.034 0.000 0.900 140 Q HN 0.416 nan 8.270 nan 0.000 0.436 141 T N -3.236 111.272 114.554 -0.075 0.000 3.010 141 T HA 0.238 4.587 4.350 -0.001 0.000 0.257 141 T C 0.991 175.616 174.700 -0.125 0.000 1.020 141 T CA -0.238 61.813 62.100 -0.082 0.000 0.938 141 T CB 0.319 69.158 68.868 -0.050 0.000 1.049 141 T HN 0.274 nan 8.240 nan 0.000 0.522 142 L N 0.627 121.759 121.223 -0.153 0.000 4.884 142 L HA -0.180 4.160 4.340 -0.001 0.000 0.430 142 L C 0.159 176.960 176.870 -0.114 0.000 1.087 142 L CA 0.515 55.236 54.840 -0.198 0.000 1.033 142 L CB -2.756 39.071 42.059 -0.388 0.000 2.030 142 L HN 0.371 nan 8.230 nan 0.000 0.762 143 T N 0.620 115.128 114.554 -0.076 0.000 2.946 143 T HA 0.212 4.561 4.350 -0.001 0.000 0.311 143 T C 0.648 175.327 174.700 -0.035 0.000 1.063 143 T CA -0.255 61.816 62.100 -0.049 0.000 1.139 143 T CB 1.458 70.304 68.868 -0.036 0.000 0.994 143 T HN 0.040 nan 8.240 nan 0.000 0.547 144 V N 5.015 124.914 119.914 -0.025 0.000 2.415 144 V HA 0.086 4.205 4.120 -0.001 0.000 0.267 144 V C 1.237 177.332 176.094 0.001 0.000 1.042 144 V CA 0.140 62.434 62.300 -0.011 0.000 1.000 144 V CB 0.614 32.433 31.823 -0.006 0.000 1.015 144 V HN 0.873 nan 8.190 nan 0.000 0.478 145 V N 0.551 120.471 119.914 0.010 0.000 3.528 145 V HA 0.530 4.649 4.120 -0.001 0.000 0.294 145 V C 0.086 176.201 176.094 0.036 0.000 1.404 145 V CA 0.237 62.557 62.300 0.032 0.000 1.065 145 V CB 0.432 32.272 31.823 0.028 0.000 0.904 145 V HN 0.774 nan 8.190 nan 0.000 0.435 146 D N -1.205 119.210 120.400 0.024 0.000 2.728 146 D HA 0.506 5.146 4.640 -0.001 0.000 0.249 146 D C -1.585 174.726 176.300 0.018 0.000 1.225 146 D CA -0.122 53.892 54.000 0.023 0.000 0.748 146 D CB 2.398 43.207 40.800 0.015 0.000 1.326 146 D HN -0.041 nan 8.370 nan 0.000 0.426 147 V N 2.135 122.060 119.914 0.018 0.000 2.604 147 V HA 0.499 4.619 4.120 -0.001 0.000 0.305 147 V C 0.099 176.200 176.094 0.012 0.000 1.043 147 V CA -0.802 61.507 62.300 0.015 0.000 0.888 147 V CB 1.617 33.450 31.823 0.017 0.000 0.995 147 V HN 0.493 nan 8.190 nan 0.000 0.429 148 L N 6.414 127.644 121.223 0.011 0.000 2.371 148 L HA 0.425 4.764 4.340 -0.001 0.000 0.272 148 L C -1.744 175.131 176.870 0.009 0.000 1.124 148 L CA -1.493 53.352 54.840 0.009 0.000 0.816 148 L CB 1.342 43.406 42.059 0.008 0.000 1.129 148 L HN 0.470 nan 8.230 nan 0.000 0.448 149 P HA 0.126 nan 4.420 nan 0.000 0.271 149 P C -0.887 176.417 177.300 0.007 0.000 1.233 149 P CA -0.200 62.904 63.100 0.007 0.000 0.789 149 P CB 1.112 32.815 31.700 0.006 0.000 0.951 150 E N -0.311 119.892 120.200 0.006 0.000 2.334 150 E HA 0.441 4.791 4.350 -0.001 0.000 0.256 150 E C -0.284 176.319 176.600 0.005 0.000 0.958 150 E CA -1.202 55.201 56.400 0.006 0.000 0.821 150 E CB 0.970 30.673 29.700 0.006 0.000 1.269 150 E HN 0.332 nan 8.360 nan 0.000 0.413 151 L N 2.039 123.264 121.223 0.005 0.000 2.485 151 L HA 0.106 4.445 4.340 -0.001 0.000 0.275 151 L C 0.236 177.108 176.870 0.004 0.000 1.207 151 L CA 0.628 55.470 54.840 0.004 0.000 0.855 151 L CB -0.241 41.820 42.059 0.004 0.000 1.114 151 L HN 0.676 nan 8.230 nan 0.000 0.485 152 E N 0.000 120.202 120.200 0.004 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 152 E CA 0.000 56.402 56.400 0.003 0.000 0.976 152 E CB 0.000 29.702 29.700 0.003 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440