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_L 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 0.000 176.604 176.600 0.007 0.000 0.000 75 K CA 0.000 56.291 56.287 0.006 0.000 0.000 75 K CB 0.000 32.503 32.500 0.005 0.000 0.000 76 E N 1.441 121.645 120.200 0.006 0.000 2.171 76 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 76 E C 1.482 178.087 176.600 0.009 0.000 0.997 76 E CA 1.482 57.886 56.400 0.007 0.000 0.810 76 E CB -0.028 29.675 29.700 0.005 0.000 0.738 76 E HN 0.281 nan 8.360 nan 0.000 0.467 77 N N 0.936 119.641 118.700 0.009 0.000 2.120 77 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 77 N C 1.780 177.299 175.510 0.015 0.000 1.024 77 N CA 1.344 54.400 53.050 0.011 0.000 0.852 77 N CB -0.116 38.377 38.487 0.010 0.000 1.003 77 N HN 0.320 nan 8.380 nan 0.000 0.424 78 E N 0.137 120.346 120.200 0.014 0.000 2.208 78 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 78 E C 2.154 178.765 176.600 0.019 0.000 0.988 78 E CA 0.300 56.710 56.400 0.017 0.000 0.828 78 E CB 0.097 29.805 29.700 0.014 0.000 0.763 78 E HN 0.434 nan 8.360 nan 0.000 0.478 79 I N 0.716 121.295 120.570 0.015 0.000 2.252 79 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 79 I C 2.243 178.372 176.117 0.020 0.000 1.102 79 I CA 0.775 62.084 61.300 0.015 0.000 1.385 79 I CB -0.081 37.925 38.000 0.011 0.000 1.064 79 I HN 0.176 nan 8.210 nan 0.000 0.414 80 L N 0.149 121.383 121.223 0.019 0.000 2.056 80 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 80 L C 2.715 179.608 176.870 0.037 0.000 1.078 80 L CA 1.291 56.144 54.840 0.022 0.000 0.749 80 L CB -0.594 41.474 42.059 0.015 0.000 0.901 80 L HN 0.171 nan 8.230 nan 0.000 0.433 81 R N -0.225 120.300 120.500 0.040 0.000 2.096 81 R HA -0.183 4.156 4.340 -0.000 0.000 0.235 81 R C 2.377 178.717 176.300 0.068 0.000 1.127 81 R CA 1.302 57.439 56.100 0.062 0.000 0.968 81 R CB -0.413 29.918 30.300 0.052 0.000 0.861 81 R HN 0.326 nan 8.270 nan 0.000 0.440 82 R N 1.073 121.599 120.500 0.045 0.000 2.066 82 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 82 R C 1.841 178.166 176.300 0.042 0.000 1.131 82 R CA 1.289 57.411 56.100 0.036 0.000 0.955 82 R CB 0.055 30.368 30.300 0.023 0.000 0.851 82 R HN 0.067 nan 8.270 nan 0.000 0.432 83 E N 0.888 121.113 120.200 0.041 0.000 2.085 83 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 83 E C 2.075 178.718 176.600 0.071 0.000 0.994 83 E CA 1.120 57.546 56.400 0.042 0.000 0.801 83 E CB -0.205 29.514 29.700 0.031 0.000 0.743 83 E HN 0.405 nan 8.360 nan 0.000 0.453 84 L N 1.038 122.324 121.223 0.106 0.000 1.994 84 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 84 L C 2.118 179.134 176.870 0.245 0.000 1.071 84 L CA 1.265 56.229 54.840 0.206 0.000 0.745 84 L CB -0.397 41.809 42.059 0.245 0.000 0.892 84 L HN 0.017 nan 8.230 nan 0.000 0.431 85 D N -0.274 120.219 120.400 0.156 0.000 2.149 85 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 85 D C 1.461 177.749 176.300 -0.019 0.000 0.990 85 D CA 0.655 54.666 54.000 0.018 0.000 0.839 85 D CB -0.099 40.703 40.800 0.005 0.000 0.948 85 D HN 0.235 nan 8.370 nan 0.000 0.460 89 V N -0.034 119.822 119.914 -0.097 0.000 2.732 89 V HA 0.605 4.725 4.120 -0.000 0.000 0.297 89 V C -2.269 173.791 176.094 -0.057 0.000 1.060 89 V CA -1.968 60.286 62.300 -0.077 0.000 1.038 89 V CB 0.638 32.428 31.823 -0.055 0.000 1.003 89 V HN -0.125 nan 8.190 nan 0.000 0.481 90 P HA 0.233 nan 4.420 nan 0.000 0.269 90 P C -2.495 174.786 177.300 -0.032 0.000 1.217 90 P CA -0.542 62.534 63.100 -0.040 0.000 0.783 90 P CB -0.306 31.373 31.700 -0.035 0.000 0.898 91 P HA 0.277 nan 4.420 nan 0.000 0.284 91 P C -1.175 176.106 177.300 -0.032 0.000 1.253 91 P CA 0.071 63.154 63.100 -0.028 0.000 0.800 91 P CB 0.865 32.551 31.700 -0.023 0.000 0.961 92 L N 2.822 124.025 121.223 -0.033 0.000 2.362 92 L HA 0.531 4.871 4.340 -0.000 0.000 0.271 92 L C 0.496 177.347 176.870 -0.031 0.000 1.002 92 L CA -1.178 53.641 54.840 -0.035 0.000 0.818 92 L CB 1.881 43.918 42.059 -0.037 0.000 1.298 92 L HN 0.257 nan 8.230 nan 0.000 0.420 93 I N 2.144 122.691 120.570 -0.038 0.000 2.428 93 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 93 I C -0.144 175.958 176.117 -0.024 0.000 1.019 93 I CA -0.612 60.668 61.300 -0.033 0.000 1.351 93 I CB 1.787 39.756 38.000 -0.052 0.000 1.412 93 I HN 0.214 nan 8.210 nan 0.000 0.513 94 V N 5.547 125.454 119.914 -0.012 0.000 2.509 94 V HA 0.647 4.767 4.120 -0.000 0.000 0.284 94 V C 0.633 176.731 176.094 0.005 0.000 1.047 94 V CA -0.093 62.205 62.300 -0.004 0.000 0.952 94 V CB 1.121 32.943 31.823 -0.001 0.000 0.988 94 V HN 0.970 nan 8.190 nan 0.000 0.469 95 G N 2.827 111.633 108.800 0.010 0.000 2.766 95 G HA2 0.690 4.650 3.960 -0.000 0.000 0.288 95 G HA3 0.690 4.650 3.960 -0.000 0.000 0.288 95 G C -1.039 173.876 174.900 0.026 0.000 1.408 95 G CA -0.504 44.611 45.100 0.025 0.000 0.852 95 G HN 0.540 nan 8.290 nan 0.000 0.487 96 T N 0.228 114.803 114.554 0.035 0.000 2.824 96 T HA 0.469 4.819 4.350 -0.000 0.000 0.282 96 T C -0.090 174.630 174.700 0.035 0.000 0.993 96 T CA -0.316 61.802 62.100 0.030 0.000 0.967 96 T CB 1.828 70.712 68.868 0.027 0.000 0.960 96 T HN 0.391 nan 8.240 nan 0.000 0.441 97 V N 4.216 124.148 119.914 0.030 0.000 2.521 97 V HA 0.052 4.172 4.120 -0.000 0.000 0.286 97 V C 1.226 177.337 176.094 0.028 0.000 1.034 97 V CA 0.256 62.574 62.300 0.031 0.000 1.045 97 V CB 0.873 32.712 31.823 0.026 0.000 0.974 97 V HN 0.850 nan 8.190 nan 0.000 0.480 98 V N 3.343 123.275 119.914 0.030 0.000 2.436 98 V HA 0.149 4.269 4.120 -0.000 0.000 0.240 98 V C 0.442 176.548 176.094 0.020 0.000 1.040 98 V CA 1.357 63.671 62.300 0.024 0.000 1.052 98 V CB -0.087 31.751 31.823 0.024 0.000 0.707 98 V HN 1.124 nan 8.190 nan 0.000 0.469 99 D N -1.350 119.063 120.400 0.022 0.000 2.720 99 D HA 0.146 4.786 4.640 -0.000 0.000 0.239 99 D C -1.345 174.968 176.300 0.021 0.000 1.218 99 D CA -0.673 53.339 54.000 0.019 0.000 0.748 99 D CB 1.531 42.340 40.800 0.015 0.000 1.387 99 D HN 0.085 nan 8.370 nan 0.000 0.438 100 K N 0.388 120.799 120.400 0.019 0.000 2.237 100 K HA 0.455 4.775 4.320 -0.000 0.000 0.270 100 K C 0.137 176.747 176.600 0.017 0.000 1.015 100 K CA -0.559 55.739 56.287 0.020 0.000 0.949 100 K CB 2.125 34.636 32.500 0.019 0.000 0.976 100 K HN 0.254 nan 8.250 nan 0.000 0.472 101 V N 0.741 120.666 119.914 0.017 0.000 3.305 101 V HA 0.126 4.246 4.120 -0.000 0.000 0.247 101 V C 0.607 176.709 176.094 0.013 0.000 1.426 101 V CA 0.692 63.001 62.300 0.015 0.000 1.162 101 V CB 1.174 33.006 31.823 0.016 0.000 0.961 101 V HN 0.957 nan 8.190 nan 0.000 0.449 102 G N -0.960 107.848 108.800 0.014 0.000 3.212 102 G HA2 0.336 4.296 3.960 -0.000 0.000 0.188 102 G HA3 0.336 4.296 3.960 -0.000 0.000 0.188 102 G C 0.432 175.340 174.900 0.013 0.000 1.254 102 G CA 0.598 45.705 45.100 0.011 0.000 0.957 102 G HN 0.098 nan 8.290 nan 0.000 0.596 103 E N -0.605 119.602 120.200 0.012 0.000 2.047 103 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 103 E C 0.894 177.506 176.600 0.021 0.000 0.987 103 E CA 0.774 57.184 56.400 0.016 0.000 0.799 103 E CB 0.055 29.764 29.700 0.014 0.000 0.752 103 E HN 0.289 nan 8.360 nan 0.000 0.449 104 R N 0.190 120.698 120.500 0.012 0.000 2.647 104 R HA 0.269 4.609 4.340 -0.000 0.000 0.295 104 R C -1.137 175.164 176.300 0.001 0.000 1.267 104 R CA -0.117 55.989 56.100 0.010 0.000 1.386 104 R CB 0.907 31.204 30.300 -0.004 0.000 1.309 104 R HN -0.084 nan 8.270 nan 0.000 0.692 105 K N 0.727 121.133 120.400 0.011 0.000 2.426 105 K HA 0.592 4.912 4.320 -0.000 0.000 0.251 105 K C -0.744 175.869 176.600 0.022 0.000 0.941 105 K CA -0.903 55.392 56.287 0.014 0.000 0.808 105 K CB 3.003 35.511 32.500 0.014 0.000 1.265 105 K HN -0.026 nan 8.250 nan 0.000 0.432 106 V N -1.740 118.191 119.914 0.029 0.000 2.971 106 V HA 0.542 4.662 4.120 -0.000 0.000 0.309 106 V C -0.748 175.373 176.094 0.046 0.000 1.130 106 V CA -1.067 61.253 62.300 0.033 0.000 0.964 106 V CB 1.773 33.616 31.823 0.033 0.000 1.029 106 V HN 0.423 nan 8.190 nan 0.000 0.427 107 V N 3.766 123.707 119.914 0.044 0.000 2.432 107 V HA 0.657 4.777 4.120 -0.000 0.000 0.275 107 V C 0.165 176.296 176.094 0.063 0.000 1.043 107 V CA -0.015 62.318 62.300 0.055 0.000 0.925 107 V CB 1.372 33.216 31.823 0.036 0.000 0.985 107 V HN 1.123 nan 8.190 nan 0.000 0.466 108 V N 2.433 122.404 119.914 0.096 0.000 2.735 108 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 108 V C -0.488 175.682 176.094 0.127 0.000 1.061 108 V CA -1.207 61.150 62.300 0.094 0.000 0.913 108 V CB 1.761 33.635 31.823 0.084 0.000 1.005 108 V HN 0.797 nan 8.190 nan 0.000 0.428 109 K N 2.922 123.377 120.400 0.092 0.000 2.262 109 K HA 0.477 4.797 4.320 -0.000 0.000 0.282 109 K C 0.162 176.830 176.600 0.113 0.000 1.066 109 K CA -0.042 56.303 56.287 0.097 0.000 0.901 109 K CB 1.117 33.650 32.500 0.055 0.000 1.089 109 K HN 1.002 nan 8.250 nan 0.000 0.476 110 S N 2.381 118.189 115.700 0.180 0.000 2.565 110 S HA 0.007 4.477 4.470 -0.000 0.000 0.276 110 S C 1.165 175.821 174.600 0.095 0.000 1.326 110 S CA -0.265 58.017 58.200 0.137 0.000 1.045 110 S CB 0.898 64.218 63.200 0.199 0.000 0.918 110 S HN 0.736 nan 8.310 nan 0.000 0.505 111 S N 2.620 118.353 115.700 0.054 0.000 2.537 111 S HA -0.105 4.365 4.470 -0.000 0.000 0.240 111 S C 1.597 176.225 174.600 0.047 0.000 0.981 111 S CA 1.149 59.373 58.200 0.041 0.000 0.948 111 S CB -1.069 62.144 63.200 0.023 0.000 0.759 111 S HN 0.937 nan 8.310 nan 0.000 0.531 112 T N -2.942 111.651 114.554 0.065 0.000 3.118 112 T HA 0.509 4.859 4.350 -0.000 0.000 0.260 112 T C 1.514 176.267 174.700 0.088 0.000 1.139 112 T CA 0.807 62.950 62.100 0.071 0.000 1.085 112 T CB -0.165 68.750 68.868 0.078 0.000 0.934 112 T HN 0.892 nan 8.240 nan 0.000 0.518 113 G N 1.949 110.807 108.800 0.096 0.000 2.793 113 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.197 113 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.197 113 G C -2.264 172.675 174.900 0.065 0.000 2.112 113 G CA -0.275 44.867 45.100 0.070 0.000 1.556 113 G HN 0.677 nan 8.290 nan 0.000 0.534 114 P HA 0.577 nan 4.420 nan 0.000 0.274 114 P C -0.505 176.754 177.300 -0.068 0.000 1.256 114 P CA 0.166 63.217 63.100 -0.081 0.000 0.795 114 P CB 1.363 32.907 31.700 -0.260 0.000 1.038 115 S N -0.341 115.216 115.700 -0.238 0.000 2.549 115 S HA 0.691 5.160 4.470 -0.000 0.000 0.297 115 S C -0.587 173.816 174.600 -0.327 0.000 1.115 115 S CA -0.163 57.978 58.200 -0.098 0.000 1.059 115 S CB 0.185 63.353 63.200 -0.053 0.000 1.046 115 S HN 0.291 nan 8.310 nan 0.000 0.506 116 F N 0.877 120.828 119.950 0.003 0.000 2.613 116 F HA 0.561 5.088 4.527 0.000 0.000 0.314 116 F C -0.635 175.167 175.800 0.002 0.000 1.075 116 F CA -1.083 56.918 58.000 0.002 0.000 0.945 116 F CB 1.138 40.139 39.000 0.002 0.000 1.310 116 F HN 0.316 nan 8.300 nan 0.000 0.467 117 L N 3.923 125.264 121.223 0.197 0.000 2.262 117 L HA 0.771 5.111 4.340 -0.000 0.000 0.288 117 L C -0.726 176.212 176.870 0.113 0.000 1.035 117 L CA -0.572 54.334 54.840 0.111 0.000 0.820 117 L CB 0.552 42.651 42.059 0.066 0.000 1.204 117 L HN 0.458 nan 8.230 nan 0.000 0.424 118 V N 2.226 122.190 119.914 0.083 0.000 3.046 118 V HA 0.672 4.792 4.120 -0.000 0.000 0.316 118 V C -0.267 175.840 176.094 0.021 0.000 1.104 118 V CA -1.002 61.326 62.300 0.046 0.000 1.006 118 V CB 1.810 33.648 31.823 0.024 0.000 1.058 118 V HN 0.844 nan 8.190 nan 0.000 0.440 119 N N 1.047 119.748 118.700 0.002 0.000 2.525 119 N HA 0.406 5.146 4.740 -0.000 0.000 0.271 119 N C -0.756 174.746 175.510 -0.015 0.000 1.194 119 N CA -0.202 52.838 53.050 -0.017 0.000 0.964 119 N CB 1.502 39.967 38.487 -0.037 0.000 1.126 119 N HN 0.704 nan 8.380 nan 0.000 0.452 120 V N 3.090 122.991 119.914 -0.021 0.000 2.333 120 V HA 0.248 4.368 4.120 -0.000 0.000 0.274 120 V C 0.382 176.452 176.094 -0.041 0.000 1.028 120 V CA -0.724 61.575 62.300 -0.002 0.000 0.851 120 V CB 0.318 32.153 31.823 0.020 0.000 1.000 120 V HN 0.888 nan 8.190 nan 0.000 0.456 121 S N 3.024 118.715 115.700 -0.014 0.000 2.600 121 S HA 0.149 4.619 4.470 -0.000 0.000 0.265 121 S C 0.753 175.334 174.600 -0.032 0.000 1.325 121 S CA -0.107 58.048 58.200 -0.075 0.000 1.002 121 S CB 0.158 63.383 63.200 0.041 0.000 0.921 121 S HN 0.772 nan 8.310 nan 0.000 0.554 122 H N -0.006 118.951 119.070 -0.188 0.000 2.553 122 H HA 0.196 4.751 4.556 -0.000 0.000 0.269 122 H C 0.284 175.519 175.328 -0.157 0.000 1.011 122 H CA 0.278 56.220 56.048 -0.176 0.000 1.150 122 H CB -0.275 29.362 29.762 -0.208 0.000 1.339 122 H HN 0.656 nan 8.280 nan 0.000 0.604 123 F N -0.129 119.885 119.950 0.106 0.000 2.710 123 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 123 F C 0.660 176.487 175.800 0.045 0.000 1.137 123 F CA -0.171 57.863 58.000 0.056 0.000 1.444 123 F CB 0.723 39.742 39.000 0.031 0.000 1.111 123 F HN -0.083 nan 8.300 nan 0.000 0.580 124 V N 0.651 120.694 119.914 0.215 0.000 2.581 124 V HA 0.170 4.290 4.120 -0.000 0.000 0.303 124 V C -0.303 175.850 176.094 0.099 0.000 1.041 124 V CA -1.064 61.319 62.300 0.138 0.000 0.907 124 V CB 1.679 33.571 31.823 0.115 0.000 0.994 124 V HN 0.017 nan 8.190 nan 0.000 0.442 125 N N 6.432 125.174 118.700 0.070 0.000 2.437 125 N HA 0.233 4.973 4.740 -0.000 0.000 0.243 125 N C -1.420 174.116 175.510 0.044 0.000 1.041 125 N CA -1.759 51.319 53.050 0.048 0.000 0.940 125 N CB 1.933 40.440 38.487 0.034 0.000 1.133 125 N HN 0.354 nan 8.380 nan 0.000 0.506 126 P HA -0.165 nan 4.420 nan 0.000 0.222 126 P C 0.733 178.050 177.300 0.029 0.000 1.142 126 P CA 0.886 64.010 63.100 0.041 0.000 0.788 126 P CB 0.506 32.233 31.700 0.044 0.000 0.767 127 D N 0.309 120.724 120.400 0.024 0.000 2.183 127 D HA -0.130 4.510 4.640 -0.000 0.000 0.203 127 D C 1.189 177.500 176.300 0.019 0.000 0.969 127 D CA 0.860 54.871 54.000 0.018 0.000 0.842 127 D CB -0.284 40.524 40.800 0.014 0.000 0.957 127 D HN 0.058 nan 8.370 nan 0.000 0.484 128 D N 0.028 120.441 120.400 0.022 0.000 2.378 128 D HA 0.005 4.645 4.640 -0.000 0.000 0.227 128 D C 0.316 176.629 176.300 0.022 0.000 1.012 128 D CA 0.177 54.190 54.000 0.021 0.000 0.905 128 D CB 0.542 41.357 40.800 0.024 0.000 0.895 128 D HN 0.328 nan 8.370 nan 0.000 0.532 129 L N 0.771 122.008 121.223 0.024 0.000 2.275 129 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 129 L C 0.057 176.940 176.870 0.020 0.000 1.046 129 L CA -0.505 54.350 54.840 0.024 0.000 0.805 129 L CB 1.648 43.724 42.059 0.028 0.000 1.193 129 L HN -0.193 nan 8.230 nan 0.000 0.426 130 A N 4.971 127.802 122.820 0.019 0.000 2.589 130 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 130 A C -2.797 174.797 177.584 0.016 0.000 1.062 130 A CA -1.248 50.799 52.037 0.016 0.000 0.686 130 A CB 1.601 20.610 19.000 0.014 0.000 1.282 130 A HN 0.427 nan 8.150 nan 0.000 0.404 131 P HA 0.204 nan 4.420 nan 0.000 0.263 131 P C 1.064 178.373 177.300 0.015 0.000 1.175 131 P CA 2.103 65.213 63.100 0.015 0.000 0.761 131 P CB 0.625 32.333 31.700 0.013 0.000 0.794 132 G N 1.587 110.397 108.800 0.016 0.000 2.268 132 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.240 132 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.240 132 G C 0.293 175.202 174.900 0.015 0.000 1.010 132 G CA 0.349 45.458 45.100 0.014 0.000 0.618 132 G HN 0.736 nan 8.290 nan 0.000 0.516 133 K N 1.800 122.209 120.400 0.016 0.000 2.412 133 K HA 0.493 4.813 4.320 -0.000 0.000 0.281 133 K C 0.749 177.359 176.600 0.017 0.000 1.027 133 K CA -0.079 56.218 56.287 0.016 0.000 0.989 133 K CB 0.170 32.681 32.500 0.017 0.000 0.935 133 K HN 0.414 nan 8.250 nan 0.000 0.475 134 R N 2.596 123.104 120.500 0.014 0.000 2.308 134 R HA 0.333 4.673 4.340 -0.000 0.000 0.305 134 R C -0.445 175.863 176.300 0.013 0.000 1.053 134 R CA -0.646 55.462 56.100 0.014 0.000 0.957 134 R CB 0.816 31.122 30.300 0.010 0.000 1.022 134 R HN 0.527 nan 8.270 nan 0.000 0.461 135 V N -0.963 118.959 119.914 0.014 0.000 3.126 135 V HA 0.589 4.709 4.120 -0.000 0.000 0.314 135 V C -0.540 175.557 176.094 0.005 0.000 1.138 135 V CA -1.118 61.190 62.300 0.013 0.000 1.034 135 V CB 2.084 33.919 31.823 0.019 0.000 1.075 135 V HN 0.765 nan 8.190 nan 0.000 0.442 136 C N 2.580 121.881 119.300 0.002 0.000 2.303 136 C HA 0.757 5.217 4.460 -0.000 0.000 0.326 136 C C -0.011 174.972 174.990 -0.012 0.000 1.285 136 C CA -0.538 58.474 59.018 -0.009 0.000 1.675 136 C CB -0.239 27.491 27.740 -0.016 0.000 2.289 136 C HN 0.780 nan 8.230 nan 0.000 0.512 137 L N 3.812 125.019 121.223 -0.026 0.000 2.329 137 L HA 0.455 4.795 4.340 -0.000 0.000 0.279 137 L C 0.473 177.313 176.870 -0.049 0.000 1.014 137 L CA -0.360 54.456 54.840 -0.041 0.000 0.814 137 L CB 0.669 42.685 42.059 -0.071 0.000 1.257 137 L HN 0.701 nan 8.230 nan 0.000 0.424 138 N N 2.669 121.345 118.700 -0.041 0.000 2.412 138 N HA -0.076 4.664 4.740 -0.000 0.000 0.258 138 N C 0.983 176.454 175.510 -0.066 0.000 1.236 138 N CA 0.044 53.070 53.050 -0.039 0.000 0.882 138 N CB 1.166 39.641 38.487 -0.019 0.000 1.066 138 N HN 0.838 nan 8.380 nan 0.000 0.465 139 Q N 2.701 122.467 119.800 -0.057 0.000 2.234 139 Q HA -0.210 4.129 4.340 -0.000 0.000 0.206 139 Q C 0.929 176.884 176.000 -0.076 0.000 0.980 139 Q CA 1.447 57.210 55.803 -0.067 0.000 0.869 139 Q CB -0.006 28.705 28.738 -0.046 0.000 0.912 139 Q HN 0.710 nan 8.270 nan 0.000 0.436 140 Q N 0.281 120.044 119.800 -0.062 0.000 2.259 140 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 140 Q C 1.459 177.415 176.000 -0.073 0.000 0.938 140 Q CA 1.586 57.355 55.803 -0.057 0.000 0.872 140 Q CB 0.719 29.437 28.738 -0.032 0.000 0.971 140 Q HN 0.651 nan 8.270 nan 0.000 0.494 141 T N -3.155 111.354 114.554 -0.076 0.000 3.003 141 T HA 0.274 4.624 4.350 -0.000 0.000 0.261 141 T C 0.841 175.467 174.700 -0.124 0.000 1.003 141 T CA -0.304 61.748 62.100 -0.080 0.000 0.917 141 T CB 0.311 69.154 68.868 -0.041 0.000 1.084 141 T HN 0.230 nan 8.240 nan 0.000 0.522 142 L N 0.876 122.010 121.223 -0.148 0.000 4.429 142 L HA -0.183 4.157 4.340 -0.000 0.000 0.422 142 L C 0.734 177.551 176.870 -0.088 0.000 1.149 142 L CA 0.502 55.238 54.840 -0.173 0.000 0.972 142 L CB -2.906 38.946 42.059 -0.346 0.000 2.059 142 L HN 0.534 nan 8.230 nan 0.000 0.870 143 T N 0.278 114.802 114.554 -0.049 0.000 2.940 143 T HA 0.306 4.656 4.350 -0.000 0.000 0.309 143 T C 0.526 175.228 174.700 0.004 0.000 1.056 143 T CA -0.187 61.903 62.100 -0.016 0.000 1.137 143 T CB 0.777 69.642 68.868 -0.003 0.000 0.976 143 T HN 0.106 nan 8.240 nan 0.000 0.547 144 V N 7.254 127.178 119.914 0.017 0.000 2.415 144 V HA 0.125 4.245 4.120 -0.000 0.000 0.267 144 V C 1.316 177.456 176.094 0.077 0.000 1.042 144 V CA 0.270 62.590 62.300 0.034 0.000 1.000 144 V CB 0.588 32.432 31.823 0.035 0.000 1.015 144 V HN 0.877 nan 8.190 nan 0.000 0.478 145 V N 0.487 120.449 119.914 0.079 0.000 3.528 145 V HA 0.510 4.630 4.120 -0.000 0.000 0.294 145 V C 0.172 176.317 176.094 0.085 0.000 1.404 145 V CA 0.345 62.729 62.300 0.140 0.000 1.065 145 V CB 0.405 32.282 31.823 0.090 0.000 0.904 145 V HN 0.773 nan 8.190 nan 0.000 0.435 146 D N -1.414 119.016 120.400 0.049 0.000 2.694 146 D HA 0.561 5.201 4.640 -0.000 0.000 0.260 146 D C -1.611 174.703 176.300 0.024 0.000 1.250 146 D CA -0.113 53.904 54.000 0.028 0.000 0.763 146 D CB 2.453 43.245 40.800 -0.015 0.000 1.311 146 D HN -0.030 nan 8.370 nan 0.000 0.420 147 V N 1.801 121.728 119.914 0.022 0.000 2.656 147 V HA 0.497 4.617 4.120 -0.000 0.000 0.307 147 V C -0.024 176.076 176.094 0.010 0.000 1.051 147 V CA -0.822 61.489 62.300 0.018 0.000 0.893 147 V CB 1.644 33.482 31.823 0.025 0.000 0.999 147 V HN 0.489 nan 8.190 nan 0.000 0.426 148 L N 6.257 127.484 121.223 0.008 0.000 2.371 148 L HA 0.412 4.752 4.340 -0.000 0.000 0.272 148 L C -1.760 175.113 176.870 0.006 0.000 1.124 148 L CA -1.494 53.348 54.840 0.004 0.000 0.816 148 L CB 1.261 43.321 42.059 0.002 0.000 1.129 148 L HN 0.467 nan 8.230 nan 0.000 0.448 149 P HA 0.062 nan 4.420 nan 0.000 0.270 149 P C -0.849 176.454 177.300 0.005 0.000 1.223 149 P CA -0.202 62.901 63.100 0.005 0.000 0.785 149 P CB 0.769 32.470 31.700 0.002 0.000 0.923 150 E N 0.457 120.661 120.200 0.006 0.000 2.280 150 E HA 0.337 4.687 4.350 -0.000 0.000 0.261 150 E C 0.186 176.789 176.600 0.004 0.000 1.088 150 E CA -0.996 55.407 56.400 0.006 0.000 0.915 150 E CB 0.492 30.196 29.700 0.006 0.000 1.141 150 E HN 0.355 nan 8.360 nan 0.000 0.433 151 L N 1.385 122.610 121.223 0.004 0.000 2.476 151 L HA 0.025 4.364 4.340 -0.000 0.000 0.264 151 L C 1.098 177.970 176.870 0.003 0.000 1.224 151 L CA -0.052 54.791 54.840 0.003 0.000 0.821 151 L CB -0.058 42.003 42.059 0.003 0.000 1.101 151 L HN 0.655 nan 8.230 nan 0.000 0.488 152 E N 0.000 120.202 120.200 0.003 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.401 56.400 0.002 0.000 0.976 152 E CB 0.000 29.701 29.700 0.002 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440