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_E DATA FIRST_RESID 75 DATA SEQUENCE KENEILRREL DRXRVPPLIV GTVVDKVGER KVVVKSSTGP SFLVNVSHFV DATA SEQUENCE NPDDLAPGKR VCLNQQTLTV VDVLP 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 -0.003 0.000 0.000 75 K CA 0.000 56.285 56.287 -0.003 0.000 0.000 75 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 76 E N 2.146 122.344 120.200 -0.002 0.000 2.112 76 E HA -0.019 4.331 4.350 0.000 0.000 0.190 76 E C 1.362 177.960 176.600 -0.002 0.000 0.979 76 E CA 1.676 58.075 56.400 -0.002 0.000 0.814 76 E CB -0.034 29.665 29.700 -0.002 0.000 0.762 76 E HN 0.196 nan 8.360 nan 0.000 0.460 77 N N 0.224 118.922 118.700 -0.002 0.000 2.244 77 N HA -0.088 4.652 4.740 0.000 0.000 0.183 77 N C 1.318 176.826 175.510 -0.003 0.000 1.016 77 N CA 0.997 54.045 53.050 -0.003 0.000 0.866 77 N CB 0.040 38.526 38.487 -0.002 0.000 0.980 77 N HN 0.118 nan 8.380 nan 0.000 0.430 78 E N 0.116 120.314 120.200 -0.003 0.000 2.208 78 E HA -0.011 4.339 4.350 0.000 0.000 0.193 78 E C 1.874 178.471 176.600 -0.004 0.000 0.988 78 E CA 0.399 56.796 56.400 -0.004 0.000 0.828 78 E CB 0.004 29.701 29.700 -0.004 0.000 0.763 78 E HN 0.504 nan 8.360 nan 0.000 0.478 79 I N 0.443 121.011 120.570 -0.004 0.000 2.286 79 I HA -0.223 3.948 4.170 0.000 0.000 0.245 79 I C 2.282 178.397 176.117 -0.004 0.000 1.104 79 I CA 0.714 62.012 61.300 -0.004 0.000 1.397 79 I CB -0.202 37.796 38.000 -0.003 0.000 1.072 79 I HN 0.047 nan 8.210 nan 0.000 0.417 80 L N 0.227 121.449 121.223 -0.003 0.000 2.093 80 L HA -0.134 4.206 4.340 0.000 0.000 0.208 80 L C 2.729 179.597 176.870 -0.003 0.000 1.085 80 L CA 1.236 56.074 54.840 -0.003 0.000 0.755 80 L CB -0.501 41.556 42.059 -0.003 0.000 0.904 80 L HN 0.149 nan 8.230 nan 0.000 0.435 81 R N -0.228 120.270 120.500 -0.004 0.000 2.092 81 R HA -0.084 4.256 4.340 0.000 0.000 0.231 81 R C 2.424 178.721 176.300 -0.005 0.000 1.119 81 R CA 0.997 57.094 56.100 -0.004 0.000 0.970 81 R CB -0.201 30.097 30.300 -0.004 0.000 0.864 81 R HN 0.305 nan 8.270 nan 0.000 0.440 82 R N 0.271 120.768 120.500 -0.005 0.000 2.092 82 R HA -0.144 4.196 4.340 0.000 0.000 0.231 82 R C 2.150 178.446 176.300 -0.006 0.000 1.119 82 R CA 1.337 57.433 56.100 -0.006 0.000 0.970 82 R CB -0.104 30.192 30.300 -0.006 0.000 0.864 82 R HN 0.103 nan 8.270 nan 0.000 0.440 83 E N 1.023 121.220 120.200 -0.005 0.000 2.072 83 E HA -0.162 4.188 4.350 0.000 0.000 0.191 83 E C 1.701 178.299 176.600 -0.004 0.000 0.985 83 E CA 0.904 57.301 56.400 -0.004 0.000 0.801 83 E CB -0.181 29.516 29.700 -0.004 0.000 0.750 83 E HN 0.097 nan 8.360 nan 0.000 0.452 84 L N 0.959 122.180 121.223 -0.004 0.000 2.046 84 L HA -0.134 4.206 4.340 0.000 0.000 0.208 84 L C 1.494 178.362 176.870 -0.004 0.000 1.077 84 L CA 2.029 56.867 54.840 -0.004 0.000 0.747 84 L CB -0.719 41.338 42.059 -0.003 0.000 0.896 84 L HN 0.108 nan 8.230 nan 0.000 0.432 85 D N -0.387 120.010 120.400 -0.005 0.000 2.106 85 D HA -0.160 4.480 4.640 0.000 0.000 0.191 85 D C 1.263 177.559 176.300 -0.006 0.000 0.997 85 D CA 0.917 54.914 54.000 -0.006 0.000 0.834 85 D CB -0.192 40.604 40.800 -0.007 0.000 0.956 85 D HN 0.358 nan 8.370 nan 0.000 0.448 89 V N 1.713 121.625 119.914 -0.005 0.000 2.655 89 V HA 0.360 4.480 4.120 0.000 0.000 0.300 89 V C -1.739 174.353 176.094 -0.003 0.000 1.044 89 V CA -1.357 60.941 62.300 -0.005 0.000 1.095 89 V CB -0.033 31.786 31.823 -0.007 0.000 0.952 89 V HN -0.042 nan 8.190 nan 0.000 0.485 90 P HA 0.328 nan 4.420 nan 0.000 0.271 90 P C -2.376 174.923 177.300 -0.003 0.000 1.218 90 P CA -0.821 62.277 63.100 -0.002 0.000 0.780 90 P CB 0.090 31.789 31.700 -0.002 0.000 0.901 91 P HA 0.325 nan 4.420 nan 0.000 0.276 91 P C -0.725 176.571 177.300 -0.006 0.000 1.261 91 P CA -0.282 62.816 63.100 -0.004 0.000 0.800 91 P CB 0.963 32.660 31.700 -0.005 0.000 1.066 92 L N 0.628 121.847 121.223 -0.005 0.000 2.346 92 L HA 0.496 4.836 4.340 0.000 0.000 0.274 92 L C 0.506 177.368 176.870 -0.013 0.000 1.007 92 L CA -1.146 53.689 54.840 -0.008 0.000 0.818 92 L CB 1.566 43.625 42.059 -0.000 0.000 1.284 92 L HN 0.247 nan 8.230 nan 0.000 0.424 93 I N 2.319 122.874 120.570 -0.025 0.000 2.474 93 I HA 0.192 4.362 4.170 0.000 0.000 0.287 93 I C -0.167 175.939 176.117 -0.019 0.000 1.048 93 I CA -0.461 60.823 61.300 -0.026 0.000 1.383 93 I CB 1.575 39.545 38.000 -0.050 0.000 1.412 93 I HN 0.215 nan 8.210 nan 0.000 0.531 94 V N 5.588 125.497 119.914 -0.008 0.000 2.481 94 V HA 0.722 4.842 4.120 0.000 0.000 0.286 94 V C 0.583 176.680 176.094 0.004 0.000 1.042 94 V CA -0.157 62.142 62.300 -0.002 0.000 0.928 94 V CB 1.248 33.073 31.823 0.003 0.000 0.986 94 V HN 0.979 nan 8.190 nan 0.000 0.462 95 G N 2.758 111.562 108.800 0.007 0.000 2.866 95 G HA2 0.697 4.658 3.960 0.000 0.000 0.289 95 G HA3 0.697 4.658 3.960 0.000 0.000 0.289 95 G C -1.062 173.849 174.900 0.019 0.000 1.396 95 G CA -0.489 44.623 45.100 0.020 0.000 0.848 95 G HN 0.534 nan 8.290 nan 0.000 0.515 96 T N 0.191 114.762 114.554 0.027 0.000 2.861 96 T HA 0.474 4.824 4.350 0.000 0.000 0.287 96 T C -0.122 174.593 174.700 0.024 0.000 1.003 96 T CA -0.302 61.810 62.100 0.021 0.000 0.977 96 T CB 1.844 70.724 68.868 0.020 0.000 0.996 96 T HN 0.398 nan 8.240 nan 0.000 0.448 97 V N 4.076 124.001 119.914 0.017 0.000 2.529 97 V HA 0.052 4.172 4.120 0.000 0.000 0.292 97 V C 1.168 177.272 176.094 0.016 0.000 1.028 97 V CA 0.326 62.636 62.300 0.016 0.000 1.074 97 V CB 0.949 32.777 31.823 0.009 0.000 0.958 97 V HN 0.846 nan 8.190 nan 0.000 0.481 98 V N 3.231 123.157 119.914 0.019 0.000 2.521 98 V HA 0.208 4.328 4.120 0.000 0.000 0.239 98 V C 0.361 176.461 176.094 0.011 0.000 1.053 98 V CA 1.176 63.485 62.300 0.015 0.000 1.073 98 V CB 0.269 32.102 31.823 0.018 0.000 0.746 98 V HN 1.043 nan 8.190 nan 0.000 0.476 99 D N -1.612 118.795 120.400 0.012 0.000 2.734 99 D HA 0.232 4.872 4.640 0.000 0.000 0.224 99 D C -1.045 175.260 176.300 0.008 0.000 1.222 99 D CA -0.555 53.449 54.000 0.008 0.000 0.761 99 D CB 1.316 42.119 40.800 0.006 0.000 1.569 99 D HN -0.024 nan 8.370 nan 0.000 0.477 100 K N 1.704 122.107 120.400 0.005 0.000 2.298 100 K HA 0.373 4.693 4.320 0.000 0.000 0.280 100 K C 0.110 176.712 176.600 0.004 0.000 1.032 100 K CA -0.330 55.959 56.287 0.003 0.000 0.958 100 K CB 1.600 34.101 32.500 0.001 0.000 0.978 100 K HN 0.203 nan 8.250 nan 0.000 0.472 101 V N 1.540 121.456 119.914 0.004 0.000 3.484 101 V HA 0.168 4.288 4.120 0.000 0.000 0.252 101 V C 0.617 176.712 176.094 0.002 0.000 1.282 101 V CA 0.708 63.010 62.300 0.004 0.000 1.104 101 V CB 1.143 32.970 31.823 0.007 0.000 0.868 101 V HN 0.957 nan 8.190 nan 0.000 0.457 102 G N -1.117 107.683 108.800 0.001 0.000 2.975 102 G HA2 0.386 4.346 3.960 0.000 0.000 0.291 102 G HA3 0.386 4.346 3.960 0.000 0.000 0.291 102 G C 0.005 174.904 174.900 -0.002 0.000 1.334 102 G CA -0.064 45.036 45.100 -0.000 0.000 0.843 102 G HN 0.083 nan 8.290 nan 0.000 0.548 103 E N -0.299 119.899 120.200 -0.002 0.000 2.051 103 E HA -0.060 4.290 4.350 0.000 0.000 0.192 103 E C 0.999 177.595 176.600 -0.007 0.000 0.991 103 E CA 0.801 57.199 56.400 -0.003 0.000 0.799 103 E CB 0.062 29.761 29.700 -0.001 0.000 0.748 103 E HN 0.243 nan 8.360 nan 0.000 0.449 104 R N 0.417 120.912 120.500 -0.009 0.000 2.776 104 R HA 0.223 4.563 4.340 0.000 0.000 0.391 104 R C -0.652 175.638 176.300 -0.017 0.000 1.116 104 R CA -0.138 55.951 56.100 -0.017 0.000 1.056 104 R CB 0.654 30.942 30.300 -0.019 0.000 1.369 104 R HN -0.151 nan 8.270 nan 0.000 0.590 105 K N 1.448 121.842 120.400 -0.010 0.000 2.427 105 K HA 0.508 4.828 4.320 0.000 0.000 0.252 105 K C -0.455 176.145 176.600 -0.000 0.000 0.931 105 K CA -0.799 55.486 56.287 -0.004 0.000 0.793 105 K CB 2.833 35.334 32.500 0.002 0.000 1.211 105 K HN 0.040 nan 8.250 nan 0.000 0.426 106 V N -1.647 118.270 119.914 0.005 0.000 3.087 106 V HA 0.594 4.714 4.120 0.000 0.000 0.306 106 V C -0.624 175.486 176.094 0.027 0.000 1.187 106 V CA -1.080 61.226 62.300 0.011 0.000 0.999 106 V CB 2.079 33.905 31.823 0.004 0.000 1.049 106 V HN 0.299 nan 8.190 nan 0.000 0.431 107 V N 3.593 123.525 119.914 0.030 0.000 2.407 107 V HA 0.701 4.821 4.120 0.000 0.000 0.278 107 V C 0.155 176.280 176.094 0.052 0.000 1.037 107 V CA -0.051 62.277 62.300 0.047 0.000 0.900 107 V CB 1.378 33.219 31.823 0.030 0.000 0.983 107 V HN 1.172 nan 8.190 nan 0.000 0.459 108 V N 2.244 122.209 119.914 0.085 0.000 2.735 108 V HA 0.645 4.765 4.120 0.000 0.000 0.310 108 V C -0.497 175.669 176.094 0.119 0.000 1.061 108 V CA -1.162 61.186 62.300 0.080 0.000 0.913 108 V CB 1.798 33.660 31.823 0.064 0.000 1.005 108 V HN 0.800 nan 8.190 nan 0.000 0.428 109 K N 2.894 123.345 120.400 0.085 0.000 2.268 109 K HA 0.474 4.794 4.320 0.000 0.000 0.276 109 K C 0.176 176.839 176.600 0.106 0.000 1.080 109 K CA -0.059 56.282 56.287 0.091 0.000 0.910 109 K CB 1.103 33.632 32.500 0.049 0.000 1.163 109 K HN 0.983 nan 8.250 nan 0.000 0.465 110 S N 2.004 117.810 115.700 0.177 0.000 2.585 110 S HA 0.001 4.471 4.470 0.000 0.000 0.273 110 S C 1.206 175.866 174.600 0.100 0.000 1.339 110 S CA -0.212 58.074 58.200 0.143 0.000 1.028 110 S CB 0.833 64.166 63.200 0.223 0.000 0.906 110 S HN 0.730 nan 8.310 nan 0.000 0.528 111 S N 2.065 117.802 115.700 0.062 0.000 2.481 111 S HA -0.087 4.384 4.470 0.000 0.000 0.231 111 S C 1.736 176.368 174.600 0.054 0.000 0.996 111 S CA 1.013 59.240 58.200 0.045 0.000 0.942 111 S CB -1.036 62.181 63.200 0.027 0.000 0.768 111 S HN 0.934 nan 8.310 nan 0.000 0.520 112 T N -2.233 112.366 114.554 0.075 0.000 3.051 112 T HA 0.432 4.782 4.350 0.000 0.000 0.269 112 T C 1.553 176.311 174.700 0.097 0.000 1.127 112 T CA 1.090 63.240 62.100 0.084 0.000 1.107 112 T CB -0.352 68.577 68.868 0.101 0.000 0.898 112 T HN 0.872 nan 8.240 nan 0.000 0.517 113 G N 1.853 110.713 108.800 0.100 0.000 2.793 113 G HA2 -0.037 3.923 3.960 0.000 0.000 0.197 113 G HA3 -0.037 3.923 3.960 0.000 0.000 0.197 113 G C -2.249 172.678 174.900 0.046 0.000 2.112 113 G CA -0.257 44.882 45.100 0.065 0.000 1.556 113 G HN 0.684 nan 8.290 nan 0.000 0.534 114 P HA 0.580 nan 4.420 nan 0.000 0.275 114 P C -0.510 176.718 177.300 -0.121 0.000 1.266 114 P CA 0.133 63.153 63.100 -0.134 0.000 0.793 114 P CB 1.331 32.823 31.700 -0.347 0.000 1.074 115 S N -0.590 114.960 115.700 -0.251 0.000 2.549 115 S HA 0.672 5.142 4.470 0.000 0.000 0.297 115 S C -0.620 173.797 174.600 -0.306 0.000 1.115 115 S CA -0.167 57.970 58.200 -0.106 0.000 1.059 115 S CB 0.093 63.255 63.200 -0.063 0.000 1.046 115 S HN 0.281 nan 8.310 nan 0.000 0.506 116 F N 1.103 121.050 119.950 -0.004 0.000 2.599 116 F HA 0.562 5.089 4.527 0.000 0.000 0.311 116 F C -0.569 175.227 175.800 -0.007 0.000 1.076 116 F CA -1.066 56.931 58.000 -0.005 0.000 0.937 116 F CB 1.137 40.134 39.000 -0.005 0.000 1.282 116 F HN 0.305 nan 8.300 nan 0.000 0.460 117 L N 3.994 125.334 121.223 0.196 0.000 2.264 117 L HA 0.828 5.168 4.340 0.000 0.000 0.289 117 L C -0.675 176.258 176.870 0.104 0.000 1.044 117 L CA -0.584 54.320 54.840 0.106 0.000 0.807 117 L CB 0.871 42.967 42.059 0.062 0.000 1.192 117 L HN 0.488 nan 8.230 nan 0.000 0.425 118 V N 2.087 122.038 119.914 0.061 0.000 3.141 118 V HA 0.704 4.824 4.120 0.000 0.000 0.312 118 V C -0.267 175.826 176.094 -0.002 0.000 1.157 118 V CA -1.059 61.255 62.300 0.022 0.000 1.041 118 V CB 1.880 33.699 31.823 -0.007 0.000 1.071 118 V HN 0.753 nan 8.190 nan 0.000 0.441 119 N N 0.316 119.004 118.700 -0.020 0.000 2.445 119 N HA 0.580 5.320 4.740 0.000 0.000 0.264 119 N C -0.781 174.694 175.510 -0.058 0.000 1.227 119 N CA -0.205 52.826 53.050 -0.032 0.000 0.963 119 N CB 1.694 40.160 38.487 -0.034 0.000 1.188 119 N HN 0.668 nan 8.380 nan 0.000 0.491 120 V N 0.899 120.770 119.914 -0.072 0.000 2.409 120 V HA 0.201 4.321 4.120 0.000 0.000 0.291 120 V C 0.351 176.342 176.094 -0.173 0.000 1.020 120 V CA -0.898 61.335 62.300 -0.112 0.000 0.848 120 V CB 1.240 33.014 31.823 -0.082 0.000 0.990 120 V HN 0.809 nan 8.190 nan 0.000 0.430 121 S N 3.975 119.486 115.700 -0.314 0.000 2.566 121 S HA -0.002 4.468 4.470 0.000 0.000 0.280 121 S C 1.416 175.727 174.600 -0.482 0.000 1.343 121 S CA 0.373 58.265 58.200 -0.513 0.000 1.036 121 S CB 0.259 62.786 63.200 -1.121 0.000 0.866 121 S HN 0.957 nan 8.310 nan 0.000 0.526 122 H N 1.936 120.804 119.070 -0.336 0.000 2.457 122 H HA -0.144 4.412 4.556 0.000 0.000 0.297 122 H C 1.260 176.543 175.328 -0.075 0.000 1.092 122 H CA 1.713 57.675 56.048 -0.143 0.000 1.309 122 H CB -0.726 29.020 29.762 -0.028 0.000 1.382 122 H HN 0.863 nan 8.280 nan 0.000 0.535 123 F N 0.853 120.498 119.950 -0.509 0.000 2.811 123 F HA 0.444 4.971 4.527 0.000 0.000 0.301 123 F C 0.228 175.946 175.800 -0.137 0.000 1.151 123 F CA -0.740 57.080 58.000 -0.299 0.000 1.412 123 F CB -0.456 38.329 39.000 -0.359 0.000 1.113 123 F HN -0.150 nan 8.300 nan 0.000 0.579 124 V N 1.962 121.763 119.914 -0.188 0.000 2.427 124 V HA 0.192 4.312 4.120 0.000 0.000 0.286 124 V C -0.241 175.825 176.094 -0.046 0.000 1.034 124 V CA -0.948 61.305 62.300 -0.078 0.000 0.893 124 V CB 1.357 33.088 31.823 -0.153 0.000 0.982 124 V HN 0.237 nan 8.190 nan 0.000 0.452 125 N N 7.366 126.062 118.700 -0.006 0.000 2.402 125 N HA 0.206 4.946 4.740 0.000 0.000 0.252 125 N C -1.286 174.217 175.510 -0.010 0.000 1.118 125 N CA -1.873 51.176 53.050 -0.001 0.000 0.945 125 N CB 1.722 40.215 38.487 0.011 0.000 1.147 125 N HN 0.335 nan 8.380 nan 0.000 0.495 126 P HA -0.126 nan 4.420 nan 0.000 0.220 126 P C 0.253 177.549 177.300 -0.007 0.000 1.144 126 P CA 0.987 64.078 63.100 -0.016 0.000 0.800 126 P CB 0.502 32.193 31.700 -0.015 0.000 0.772 127 D N -0.078 120.321 120.400 -0.002 0.000 2.263 127 D HA -0.108 4.532 4.640 0.000 0.000 0.208 127 D C 1.248 177.549 176.300 0.001 0.000 0.971 127 D CA 0.947 54.947 54.000 0.001 0.000 0.867 127 D CB -0.516 40.286 40.800 0.004 0.000 0.929 127 D HN 0.197 nan 8.370 nan 0.000 0.492 128 D N -0.323 120.077 120.400 0.001 0.000 2.340 128 D HA 0.031 4.671 4.640 0.000 0.000 0.220 128 D C 0.308 176.608 176.300 0.000 0.000 1.039 128 D CA 0.080 54.081 54.000 0.002 0.000 0.866 128 D CB 0.387 41.190 40.800 0.004 0.000 0.913 128 D HN 0.242 nan 8.370 nan 0.000 0.523 129 L N 1.284 122.505 121.223 -0.003 0.000 2.268 129 L HA 0.479 4.819 4.340 0.000 0.000 0.289 129 L C 0.079 176.949 176.870 -0.000 0.000 1.064 129 L CA -0.480 54.359 54.840 -0.003 0.000 0.824 129 L CB 1.149 43.204 42.059 -0.007 0.000 1.202 129 L HN -0.168 nan 8.230 nan 0.000 0.433 130 A N 6.044 128.865 122.820 0.002 0.000 2.401 130 A HA 0.839 5.159 4.320 0.000 0.000 0.310 130 A C -2.607 174.980 177.584 0.004 0.000 1.075 130 A CA -1.705 50.333 52.037 0.003 0.000 0.746 130 A CB 1.396 20.398 19.000 0.003 0.000 1.277 130 A HN 0.394 nan 8.150 nan 0.000 0.425 131 P HA 0.174 nan 4.420 nan 0.000 0.261 131 P C 0.971 178.275 177.300 0.006 0.000 1.183 131 P CA 1.953 65.057 63.100 0.006 0.000 0.761 131 P CB 0.678 32.381 31.700 0.005 0.000 0.785 132 G N 2.086 110.890 108.800 0.008 0.000 2.254 132 G HA2 -0.228 3.732 3.960 0.000 0.000 0.225 132 G HA3 -0.228 3.732 3.960 0.000 0.000 0.225 132 G C 0.300 175.204 174.900 0.007 0.000 1.003 132 G CA -0.005 45.099 45.100 0.007 0.000 0.622 132 G HN 0.643 nan 8.290 nan 0.000 0.507 133 K N 1.621 122.025 120.400 0.007 0.000 2.382 133 K HA 0.529 4.849 4.320 0.000 0.000 0.275 133 K C 0.858 177.462 176.600 0.007 0.000 1.009 133 K CA -0.010 56.280 56.287 0.006 0.000 0.970 133 K CB 0.245 32.748 32.500 0.005 0.000 0.934 133 K HN 0.379 nan 8.250 nan 0.000 0.479 134 R N 1.811 122.315 120.500 0.007 0.000 2.410 134 R HA 0.384 4.724 4.340 0.000 0.000 0.288 134 R C -0.576 175.727 176.300 0.005 0.000 1.051 134 R CA -0.788 55.316 56.100 0.007 0.000 1.021 134 R CB 0.941 31.245 30.300 0.007 0.000 1.032 134 R HN 0.480 nan 8.270 nan 0.000 0.481 135 V N -1.287 118.630 119.914 0.004 0.000 3.102 135 V HA 0.575 4.695 4.120 0.000 0.000 0.312 135 V C -0.488 175.605 176.094 -0.002 0.000 1.135 135 V CA -1.099 61.201 62.300 0.000 0.000 1.022 135 V CB 2.035 33.854 31.823 -0.006 0.000 1.056 135 V HN 0.771 nan 8.190 nan 0.000 0.436 136 C N 2.663 121.962 119.300 -0.002 0.000 2.329 136 C HA 0.780 5.241 4.460 0.000 0.000 0.329 136 C C -0.036 174.946 174.990 -0.014 0.000 1.275 136 C CA -0.495 58.521 59.018 -0.003 0.000 1.726 136 C CB 0.044 27.790 27.740 0.010 0.000 2.291 136 C HN 0.801 nan 8.230 nan 0.000 0.514 137 L N 3.769 124.976 121.223 -0.028 0.000 2.329 137 L HA 0.471 4.811 4.340 0.000 0.000 0.279 137 L C 0.365 177.207 176.870 -0.046 0.000 1.014 137 L CA -0.376 54.434 54.840 -0.050 0.000 0.814 137 L CB 0.766 42.775 42.059 -0.083 0.000 1.257 137 L HN 0.696 nan 8.230 nan 0.000 0.424 138 N N 2.119 120.793 118.700 -0.043 0.000 2.454 138 N HA -0.026 4.714 4.740 0.000 0.000 0.254 138 N C 0.603 176.080 175.510 -0.056 0.000 1.228 138 N CA 0.271 53.303 53.050 -0.030 0.000 0.900 138 N CB 1.287 39.763 38.487 -0.018 0.000 1.089 138 N HN 0.739 nan 8.380 nan 0.000 0.449 139 Q N 1.953 121.728 119.800 -0.042 0.000 2.096 139 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 139 Q C 1.569 177.530 176.000 -0.065 0.000 0.982 139 Q CA 1.980 57.752 55.803 -0.053 0.000 0.850 139 Q CB 0.171 28.890 28.738 -0.032 0.000 0.901 139 Q HN 0.719 nan 8.270 nan 0.000 0.422 140 Q N -1.044 118.727 119.800 -0.048 0.000 2.033 140 Q HA -0.078 4.262 4.340 0.000 0.000 0.196 140 Q C 2.009 177.972 176.000 -0.063 0.000 0.970 140 Q CA 1.719 57.495 55.803 -0.045 0.000 0.828 140 Q CB 0.062 28.786 28.738 -0.023 0.000 0.895 140 Q HN 0.416 nan 8.270 nan 0.000 0.440 141 T N -2.057 112.460 114.554 -0.061 0.000 3.044 141 T HA 0.215 4.565 4.350 0.000 0.000 0.250 141 T C 0.980 175.614 174.700 -0.110 0.000 1.081 141 T CA -0.182 61.878 62.100 -0.066 0.000 1.040 141 T CB 0.062 68.906 68.868 -0.040 0.000 0.962 141 T HN 0.288 nan 8.240 nan 0.000 0.506 142 L N 0.608 121.747 121.223 -0.139 0.000 4.429 142 L HA -0.170 4.170 4.340 0.000 0.000 0.422 142 L C 0.036 176.835 176.870 -0.119 0.000 1.149 142 L CA 0.333 55.062 54.840 -0.184 0.000 0.972 142 L CB -2.913 38.937 42.059 -0.349 0.000 2.059 142 L HN 0.358 nan 8.230 nan 0.000 0.870 143 T N 0.760 115.263 114.554 -0.085 0.000 2.902 143 T HA 0.234 4.584 4.350 0.000 0.000 0.301 143 T C 0.736 175.387 174.700 -0.082 0.000 1.012 143 T CA -0.278 61.776 62.100 -0.077 0.000 1.151 143 T CB 1.415 70.240 68.868 -0.071 0.000 0.946 143 T HN 0.059 nan 8.240 nan 0.000 0.542 144 V N 5.440 125.301 119.914 -0.088 0.000 2.450 144 V HA 0.048 4.168 4.120 0.000 0.000 0.281 144 V C 1.312 177.329 176.094 -0.128 0.000 1.019 144 V CA 0.280 62.530 62.300 -0.084 0.000 1.062 144 V CB 0.555 32.334 31.823 -0.073 0.000 0.979 144 V HN 0.883 nan 8.190 nan 0.000 0.477 145 V N 0.224 120.100 119.914 -0.063 0.000 3.528 145 V HA 0.539 4.659 4.120 0.000 0.000 0.294 145 V C 0.231 176.392 176.094 0.112 0.000 1.404 145 V CA 0.204 62.498 62.300 -0.010 0.000 1.065 145 V CB 0.460 32.362 31.823 0.131 0.000 0.904 145 V HN 0.780 nan 8.190 nan 0.000 0.435 146 D N -0.631 119.794 120.400 0.042 0.000 2.706 146 D HA 0.413 5.053 4.640 0.000 0.000 0.227 146 D C -1.689 174.623 176.300 0.020 0.000 1.233 146 D CA -0.097 53.936 54.000 0.054 0.000 0.768 146 D CB 2.994 43.831 40.800 0.061 0.000 1.490 146 D HN -0.035 nan 8.370 nan 0.000 0.458 147 V N 3.145 123.071 119.914 0.020 0.000 2.350 147 V HA 0.373 4.493 4.120 0.000 0.000 0.285 147 V C 0.586 176.687 176.094 0.012 0.000 1.014 147 V CA -0.724 61.582 62.300 0.010 0.000 0.831 147 V CB 1.282 33.109 31.823 0.007 0.000 1.000 147 V HN 0.428 nan 8.190 nan 0.000 0.433 148 L N 7.970 129.199 121.223 0.009 0.000 2.490 148 L HA 0.223 4.563 4.340 0.000 0.000 0.274 148 L C -1.293 175.581 176.870 0.007 0.000 1.201 148 L CA -0.863 53.982 54.840 0.008 0.000 0.869 148 L CB 0.552 42.615 42.059 0.007 0.000 1.123 148 L HN 0.489 nan 8.230 nan 0.000 0.484 149 P HA 0.000 nan 4.420 nan 0.000 0.216 149 P CA 0.000 63.103 63.100 0.006 0.000 0.800 149 P CB 0.000 31.703 31.700 0.005 0.000 0.726