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_F 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 0.000 176.604 176.600 0.007 0.000 0.000 75 K CA 0.000 56.291 56.287 0.007 0.000 0.000 75 K CB 0.000 32.504 32.500 0.007 0.000 0.000 76 E N 2.313 122.516 120.200 0.005 0.000 2.110 76 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 76 E C 1.758 178.362 176.600 0.006 0.000 0.988 76 E CA 2.040 58.443 56.400 0.004 0.000 0.804 76 E CB -0.088 29.612 29.700 0.001 0.000 0.745 76 E HN 0.458 nan 8.360 nan 0.000 0.458 77 N N 0.852 119.556 118.700 0.007 0.000 2.104 77 N HA -0.277 4.463 4.740 -0.000 0.000 0.190 77 N C 1.846 177.367 175.510 0.019 0.000 1.024 77 N CA 1.853 54.910 53.050 0.011 0.000 0.853 77 N CB -0.271 38.223 38.487 0.011 0.000 1.008 77 N HN 0.406 nan 8.380 nan 0.000 0.424 78 E N 0.020 120.231 120.200 0.018 0.000 2.110 78 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 78 E C 2.217 178.830 176.600 0.023 0.000 0.988 78 E CA 0.917 57.330 56.400 0.021 0.000 0.804 78 E CB -0.031 29.679 29.700 0.016 0.000 0.745 78 E HN 0.462 nan 8.360 nan 0.000 0.458 79 I N 0.592 121.173 120.570 0.017 0.000 2.439 79 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 79 I C 2.159 178.288 176.117 0.021 0.000 1.139 79 I CA 0.632 61.942 61.300 0.017 0.000 1.438 79 I CB -0.054 37.952 38.000 0.011 0.000 1.085 79 I HN 0.198 nan 8.210 nan 0.000 0.427 80 L N -0.001 121.234 121.223 0.020 0.000 2.109 80 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 80 L C 2.735 179.630 176.870 0.043 0.000 1.086 80 L CA 1.129 55.981 54.840 0.020 0.000 0.760 80 L CB -0.533 41.530 42.059 0.006 0.000 0.910 80 L HN 0.151 nan 8.230 nan 0.000 0.437 81 R N -0.168 120.363 120.500 0.052 0.000 2.096 81 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 81 R C 2.391 178.746 176.300 0.090 0.000 1.127 81 R CA 1.293 57.445 56.100 0.085 0.000 0.968 81 R CB -0.294 30.052 30.300 0.076 0.000 0.861 81 R HN 0.304 nan 8.270 nan 0.000 0.440 82 R N 0.706 121.241 120.500 0.059 0.000 2.115 82 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 82 R C 1.588 177.922 176.300 0.057 0.000 1.111 82 R CA 1.136 57.266 56.100 0.050 0.000 0.976 82 R CB 0.157 30.476 30.300 0.031 0.000 0.870 82 R HN 0.064 nan 8.270 nan 0.000 0.445 83 E N 0.741 120.974 120.200 0.056 0.000 2.152 83 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 83 E C 2.022 178.676 176.600 0.089 0.000 0.983 83 E CA 0.746 57.179 56.400 0.054 0.000 0.818 83 E CB -0.083 29.638 29.700 0.035 0.000 0.758 83 E HN 0.389 nan 8.360 nan 0.000 0.467 84 L N 1.066 122.366 121.223 0.129 0.000 2.027 84 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 84 L C 1.922 178.980 176.870 0.314 0.000 1.074 84 L CA 1.142 56.125 54.840 0.239 0.000 0.745 84 L CB -0.307 41.923 42.059 0.285 0.000 0.898 84 L HN 0.006 nan 8.230 nan 0.000 0.433 85 D N -0.261 120.263 120.400 0.207 0.000 2.178 85 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 85 D C 1.382 177.701 176.300 0.033 0.000 0.980 85 D CA 0.718 54.764 54.000 0.076 0.000 0.842 85 D CB 0.012 40.832 40.800 0.033 0.000 0.948 85 D HN 0.232 nan 8.370 nan 0.000 0.472 89 V N -1.214 118.671 119.914 -0.048 0.000 2.612 89 V HA 0.738 4.858 4.120 -0.000 0.000 0.301 89 V C -2.411 173.663 176.094 -0.033 0.000 1.046 89 V CA -2.483 59.790 62.300 -0.046 0.000 0.946 89 V CB 1.260 33.065 31.823 -0.032 0.000 1.003 89 V HN -0.075 nan 8.190 nan 0.000 0.459 90 P HA 0.272 nan 4.420 nan 0.000 0.270 90 P C -2.477 174.812 177.300 -0.019 0.000 1.223 90 P CA -0.521 62.564 63.100 -0.025 0.000 0.785 90 P CB -0.262 31.424 31.700 -0.025 0.000 0.923 91 P HA 0.269 nan 4.420 nan 0.000 0.285 91 P C -1.170 176.119 177.300 -0.018 0.000 1.259 91 P CA 0.079 63.169 63.100 -0.016 0.000 0.794 91 P CB 0.852 32.545 31.700 -0.013 0.000 0.940 92 L N 2.924 124.135 121.223 -0.019 0.000 2.334 92 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 92 L C 0.612 177.473 176.870 -0.016 0.000 1.013 92 L CA -1.282 53.546 54.840 -0.019 0.000 0.816 92 L CB 1.690 43.736 42.059 -0.021 0.000 1.278 92 L HN 0.276 nan 8.230 nan 0.000 0.431 93 I N 1.681 122.239 120.570 -0.019 0.000 2.472 93 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 93 I C -0.202 175.911 176.117 -0.006 0.000 1.016 93 I CA -0.596 60.696 61.300 -0.014 0.000 1.348 93 I CB 1.774 39.759 38.000 -0.025 0.000 1.417 93 I HN 0.192 nan 8.210 nan 0.000 0.521 94 V N 5.031 124.947 119.914 0.003 0.000 2.509 94 V HA 0.692 4.812 4.120 -0.000 0.000 0.284 94 V C 0.579 176.684 176.094 0.019 0.000 1.047 94 V CA -0.184 62.121 62.300 0.008 0.000 0.952 94 V CB 1.158 32.985 31.823 0.008 0.000 0.988 94 V HN 0.963 nan 8.190 nan 0.000 0.469 95 G N 2.601 111.415 108.800 0.024 0.000 2.733 95 G HA2 0.694 4.654 3.960 -0.000 0.000 0.288 95 G HA3 0.694 4.654 3.960 -0.000 0.000 0.288 95 G C -1.054 173.866 174.900 0.034 0.000 1.373 95 G CA -0.520 44.603 45.100 0.038 0.000 0.895 95 G HN 0.543 nan 8.290 nan 0.000 0.479 96 T N 0.318 114.896 114.554 0.040 0.000 2.824 96 T HA 0.448 4.798 4.350 -0.000 0.000 0.282 96 T C -0.037 174.685 174.700 0.037 0.000 0.993 96 T CA -0.327 61.792 62.100 0.032 0.000 0.967 96 T CB 1.807 70.691 68.868 0.027 0.000 0.960 96 T HN 0.396 nan 8.240 nan 0.000 0.441 97 V N 4.296 124.229 119.914 0.032 0.000 2.529 97 V HA 0.021 4.141 4.120 -0.000 0.000 0.292 97 V C 1.302 177.413 176.094 0.028 0.000 1.028 97 V CA 0.371 62.690 62.300 0.032 0.000 1.074 97 V CB 0.836 32.675 31.823 0.027 0.000 0.958 97 V HN 0.856 nan 8.190 nan 0.000 0.481 98 V N 3.535 123.466 119.914 0.029 0.000 2.492 98 V HA 0.127 4.247 4.120 -0.000 0.000 0.241 98 V C 0.473 176.577 176.094 0.018 0.000 1.041 98 V CA 1.418 63.730 62.300 0.022 0.000 1.057 98 V CB -0.105 31.730 31.823 0.020 0.000 0.711 98 V HN 1.125 nan 8.190 nan 0.000 0.468 99 D N -1.176 119.236 120.400 0.021 0.000 2.685 99 D HA 0.156 4.796 4.640 -0.000 0.000 0.236 99 D C -1.090 175.222 176.300 0.021 0.000 1.233 99 D CA -0.641 53.370 54.000 0.018 0.000 0.760 99 D CB 2.226 43.034 40.800 0.013 0.000 1.410 99 D HN 0.066 nan 8.370 nan 0.000 0.439 100 K N 0.783 121.194 120.400 0.018 0.000 2.205 100 K HA 0.448 4.768 4.320 -0.000 0.000 0.279 100 K C 0.076 176.686 176.600 0.016 0.000 1.027 100 K CA -0.553 55.745 56.287 0.019 0.000 0.932 100 K CB 1.711 34.221 32.500 0.017 0.000 1.032 100 K HN 0.279 nan 8.250 nan 0.000 0.466 101 V N 2.277 122.202 119.914 0.018 0.000 3.212 101 V HA 0.222 4.342 4.120 -0.000 0.000 0.244 101 V C 0.811 176.913 176.094 0.013 0.000 1.151 101 V CA 0.805 63.114 62.300 0.015 0.000 1.119 101 V CB 0.929 32.763 31.823 0.017 0.000 0.838 101 V HN 0.927 nan 8.190 nan 0.000 0.470 102 G N -1.240 107.568 108.800 0.014 0.000 3.022 102 G HA2 0.384 4.344 3.960 -0.000 0.000 0.284 102 G HA3 0.384 4.344 3.960 -0.000 0.000 0.284 102 G C 0.171 175.078 174.900 0.011 0.000 1.375 102 G CA 0.211 45.317 45.100 0.011 0.000 0.902 102 G HN 0.032 nan 8.290 nan 0.000 0.538 103 E N -0.899 119.306 120.200 0.009 0.000 2.208 103 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 103 E C 1.454 178.062 176.600 0.012 0.000 0.988 103 E CA 0.616 57.022 56.400 0.010 0.000 0.828 103 E CB 0.067 29.771 29.700 0.007 0.000 0.763 103 E HN 0.383 nan 8.360 nan 0.000 0.478 104 R N -0.148 120.359 120.500 0.011 0.000 2.629 104 R HA 0.255 4.595 4.340 -0.000 0.000 0.408 104 R C -0.637 175.673 176.300 0.016 0.000 1.057 104 R CA -0.086 56.021 56.100 0.013 0.000 1.119 104 R CB 0.857 31.160 30.300 0.005 0.000 1.403 104 R HN -0.150 nan 8.270 nan 0.000 0.576 105 K N 0.991 121.402 120.400 0.019 0.000 2.422 105 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 105 K C -0.977 175.640 176.600 0.028 0.000 0.933 105 K CA -0.802 55.500 56.287 0.024 0.000 0.798 105 K CB 2.968 35.481 32.500 0.022 0.000 1.238 105 K HN -0.112 nan 8.250 nan 0.000 0.428 106 V N -1.495 118.440 119.914 0.036 0.000 3.049 106 V HA 0.563 4.683 4.120 -0.000 0.000 0.309 106 V C -0.867 175.258 176.094 0.052 0.000 1.148 106 V CA -1.026 61.297 62.300 0.039 0.000 0.990 106 V CB 1.857 33.703 31.823 0.038 0.000 1.039 106 V HN 0.404 nan 8.190 nan 0.000 0.430 107 V N 3.480 123.423 119.914 0.048 0.000 2.407 107 V HA 0.642 4.762 4.120 -0.000 0.000 0.278 107 V C 0.172 176.306 176.094 0.066 0.000 1.037 107 V CA -0.024 62.311 62.300 0.058 0.000 0.900 107 V CB 1.373 33.217 31.823 0.035 0.000 0.983 107 V HN 1.117 nan 8.190 nan 0.000 0.459 108 V N 2.460 122.434 119.914 0.100 0.000 2.680 108 V HA 0.640 4.760 4.120 -0.000 0.000 0.309 108 V C -0.409 175.759 176.094 0.123 0.000 1.052 108 V CA -1.152 61.206 62.300 0.098 0.000 0.908 108 V CB 1.717 33.597 31.823 0.096 0.000 1.001 108 V HN 0.804 nan 8.190 nan 0.000 0.431 109 K N 3.000 123.453 120.400 0.087 0.000 2.264 109 K HA 0.457 4.777 4.320 -0.000 0.000 0.277 109 K C 0.196 176.859 176.600 0.105 0.000 1.067 109 K CA -0.073 56.264 56.287 0.084 0.000 0.900 109 K CB 1.164 33.690 32.500 0.044 0.000 1.124 109 K HN 0.984 nan 8.250 nan 0.000 0.469 110 S N 2.149 117.949 115.700 0.167 0.000 2.572 110 S HA -0.017 4.453 4.470 -0.000 0.000 0.279 110 S C 1.201 175.857 174.600 0.094 0.000 1.341 110 S CA -0.124 58.164 58.200 0.146 0.000 1.043 110 S CB 0.781 64.120 63.200 0.233 0.000 0.887 110 S HN 0.734 nan 8.310 nan 0.000 0.516 111 S N 2.177 117.915 115.700 0.063 0.000 2.555 111 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 111 S C 1.522 176.152 174.600 0.049 0.000 0.978 111 S CA 0.952 59.179 58.200 0.045 0.000 0.934 111 S CB -0.897 62.321 63.200 0.030 0.000 0.766 111 S HN 0.921 nan 8.310 nan 0.000 0.533 112 T N -3.058 111.538 114.554 0.070 0.000 3.129 112 T HA 0.553 4.903 4.350 -0.000 0.000 0.251 112 T C 1.438 176.186 174.700 0.080 0.000 1.117 112 T CA 0.684 62.827 62.100 0.072 0.000 1.034 112 T CB -0.027 68.892 68.868 0.086 0.000 0.968 112 T HN 0.854 nan 8.240 nan 0.000 0.526 113 G N 2.061 110.909 108.800 0.080 0.000 2.475 113 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.198 113 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.198 113 G C -2.315 172.606 174.900 0.034 0.000 2.226 113 G CA -0.291 44.840 45.100 0.052 0.000 1.626 113 G HN 0.658 nan 8.290 nan 0.000 0.534 114 P HA 0.518 nan 4.420 nan 0.000 0.272 114 P C -0.517 176.686 177.300 -0.161 0.000 1.240 114 P CA 0.338 63.350 63.100 -0.146 0.000 0.791 114 P CB 1.346 32.852 31.700 -0.322 0.000 0.978 115 S N 0.165 115.682 115.700 -0.305 0.000 2.509 115 S HA 0.656 5.126 4.470 -0.000 0.000 0.297 115 S C -0.607 173.756 174.600 -0.395 0.000 1.118 115 S CA -0.207 57.895 58.200 -0.164 0.000 1.074 115 S CB 0.126 63.275 63.200 -0.085 0.000 1.038 115 S HN 0.279 nan 8.310 nan 0.000 0.498 116 F N 1.309 121.264 119.950 0.007 0.000 2.588 116 F HA 0.546 5.072 4.527 -0.000 0.000 0.314 116 F C -0.482 175.323 175.800 0.008 0.000 1.069 116 F CA -1.042 56.962 58.000 0.007 0.000 0.931 116 F CB 1.216 40.222 39.000 0.009 0.000 1.260 116 F HN 0.305 nan 8.300 nan 0.000 0.465 117 L N 4.495 125.840 121.223 0.203 0.000 2.255 117 L HA 0.752 5.092 4.340 -0.000 0.000 0.289 117 L C -0.662 176.282 176.870 0.123 0.000 1.046 117 L CA -0.510 54.401 54.840 0.118 0.000 0.816 117 L CB 0.505 42.608 42.059 0.073 0.000 1.197 117 L HN 0.451 nan 8.230 nan 0.000 0.427 118 V N 2.212 122.182 119.914 0.094 0.000 3.074 118 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 118 V C -0.285 175.833 176.094 0.040 0.000 1.117 118 V CA -1.007 61.329 62.300 0.060 0.000 1.014 118 V CB 1.947 33.796 31.823 0.043 0.000 1.057 118 V HN 0.717 nan 8.190 nan 0.000 0.438 119 N N 0.562 119.278 118.700 0.026 0.000 2.515 119 N HA 0.569 5.309 4.740 -0.000 0.000 0.279 119 N C -0.793 174.732 175.510 0.026 0.000 1.164 119 N CA -0.249 52.813 53.050 0.020 0.000 0.982 119 N CB 1.802 40.294 38.487 0.007 0.000 1.170 119 N HN 0.676 nan 8.380 nan 0.000 0.474 120 V N 1.450 121.380 119.914 0.027 0.000 2.347 120 V HA 0.191 4.311 4.120 -0.000 0.000 0.280 120 V C 0.634 176.752 176.094 0.041 0.000 1.021 120 V CA -0.790 61.534 62.300 0.039 0.000 0.847 120 V CB 0.882 32.727 31.823 0.037 0.000 0.990 120 V HN 0.783 nan 8.190 nan 0.000 0.444 121 S N 3.968 119.708 115.700 0.066 0.000 2.584 121 S HA 0.055 4.525 4.470 -0.000 0.000 0.270 121 S C 1.292 175.939 174.600 0.078 0.000 1.346 121 S CA 0.140 58.376 58.200 0.061 0.000 1.018 121 S CB 0.429 63.695 63.200 0.110 0.000 0.899 121 S HN 0.930 nan 8.310 nan 0.000 0.542 122 H N 0.990 119.930 119.070 -0.216 0.000 2.561 122 H HA 0.014 4.570 4.556 -0.000 0.000 0.278 122 H C 0.802 176.083 175.328 -0.079 0.000 1.014 122 H CA 0.584 56.536 56.048 -0.159 0.000 1.211 122 H CB -0.801 28.839 29.762 -0.204 0.000 1.365 122 H HN 0.616 nan 8.280 nan 0.000 0.594 123 F N 1.070 120.879 119.950 -0.236 0.000 2.546 123 F HA 0.093 4.620 4.527 0.000 0.000 0.298 123 F C 0.891 176.621 175.800 -0.116 0.000 1.120 123 F CA 0.032 57.871 58.000 -0.268 0.000 1.456 123 F CB 0.031 38.944 39.000 -0.145 0.000 1.088 123 F HN -0.034 nan 8.300 nan 0.000 0.572 124 V N 0.065 120.045 119.914 0.109 0.000 2.628 124 V HA 0.269 4.389 4.120 -0.000 0.000 0.306 124 V C -0.403 175.717 176.094 0.045 0.000 1.045 124 V CA -1.257 61.087 62.300 0.073 0.000 0.905 124 V CB 1.949 33.820 31.823 0.079 0.000 0.997 124 V HN -0.039 nan 8.190 nan 0.000 0.436 125 N N 6.045 124.765 118.700 0.033 0.000 2.420 125 N HA 0.315 5.055 4.740 -0.000 0.000 0.249 125 N C -1.118 174.407 175.510 0.025 0.000 1.033 125 N CA -2.064 51.001 53.050 0.025 0.000 0.944 125 N CB 1.520 40.018 38.487 0.019 0.000 1.113 125 N HN 0.311 nan 8.380 nan 0.000 0.502 126 P HA -0.170 nan 4.420 nan 0.000 0.219 126 P C 0.006 177.317 177.300 0.018 0.000 1.144 126 P CA 1.182 64.295 63.100 0.022 0.000 0.806 126 P CB 0.440 32.152 31.700 0.020 0.000 0.771 127 D N 0.057 120.467 120.400 0.016 0.000 2.269 127 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 127 D C 1.004 177.311 176.300 0.013 0.000 0.963 127 D CA 0.895 54.903 54.000 0.013 0.000 0.864 127 D CB -0.281 40.526 40.800 0.011 0.000 0.936 127 D HN 0.268 nan 8.370 nan 0.000 0.505 128 D N 0.155 120.564 120.400 0.015 0.000 2.340 128 D HA 0.052 4.692 4.640 -0.000 0.000 0.220 128 D C 0.518 176.828 176.300 0.016 0.000 1.039 128 D CA 0.080 54.088 54.000 0.014 0.000 0.866 128 D CB 0.631 41.439 40.800 0.014 0.000 0.913 128 D HN 0.214 nan 8.370 nan 0.000 0.523 129 L N 1.343 122.576 121.223 0.018 0.000 2.287 129 L HA 0.548 4.888 4.340 -0.000 0.000 0.280 129 L C -0.029 176.851 176.870 0.017 0.000 1.055 129 L CA -0.512 54.340 54.840 0.020 0.000 0.863 129 L CB 1.110 43.184 42.059 0.024 0.000 1.245 129 L HN -0.162 nan 8.230 nan 0.000 0.432 130 A N 5.350 128.179 122.820 0.016 0.000 2.469 130 A HA 0.891 5.211 4.320 -0.000 0.000 0.299 130 A C -2.644 174.948 177.584 0.015 0.000 1.098 130 A CA -1.708 50.337 52.037 0.014 0.000 0.737 130 A CB 1.431 20.438 19.000 0.011 0.000 1.312 130 A HN 0.346 nan 8.150 nan 0.000 0.414 131 P HA 0.185 nan 4.420 nan 0.000 0.261 131 P C 0.925 178.233 177.300 0.013 0.000 1.183 131 P CA 1.977 65.085 63.100 0.014 0.000 0.761 131 P CB 0.561 32.268 31.700 0.011 0.000 0.785 132 G N 2.266 111.075 108.800 0.014 0.000 2.232 132 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.226 132 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.226 132 G C 0.115 175.024 174.900 0.014 0.000 0.996 132 G CA -0.383 44.725 45.100 0.013 0.000 0.626 132 G HN 0.505 nan 8.290 nan 0.000 0.509 133 K N 1.414 121.823 120.400 0.015 0.000 2.368 133 K HA 0.367 4.687 4.320 -0.000 0.000 0.282 133 K C 0.731 177.341 176.600 0.017 0.000 1.035 133 K CA -0.153 56.143 56.287 0.014 0.000 0.973 133 K CB 0.721 33.230 32.500 0.015 0.000 0.957 133 K HN 0.448 nan 8.250 nan 0.000 0.474 134 R N 0.981 121.489 120.500 0.014 0.000 2.357 134 R HA 0.299 4.639 4.340 -0.000 0.000 0.296 134 R C 0.224 176.533 176.300 0.014 0.000 1.052 134 R CA -0.572 55.536 56.100 0.014 0.000 0.988 134 R CB 0.802 31.108 30.300 0.011 0.000 1.025 134 R HN 0.426 nan 8.270 nan 0.000 0.469 135 V N -1.245 118.680 119.914 0.017 0.000 3.102 135 V HA 0.592 4.712 4.120 -0.000 0.000 0.312 135 V C -0.523 175.578 176.094 0.013 0.000 1.135 135 V CA -1.156 61.154 62.300 0.017 0.000 1.022 135 V CB 2.050 33.888 31.823 0.025 0.000 1.056 135 V HN 0.789 nan 8.190 nan 0.000 0.436 136 C N 2.723 122.029 119.300 0.010 0.000 2.303 136 C HA 0.757 5.217 4.460 -0.000 0.000 0.326 136 C C -0.008 174.986 174.990 0.006 0.000 1.285 136 C CA -0.546 58.473 59.018 0.002 0.000 1.675 136 C CB -0.104 27.631 27.740 -0.008 0.000 2.289 136 C HN 0.788 nan 8.230 nan 0.000 0.512 137 L N 3.845 125.065 121.223 -0.005 0.000 2.322 137 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 137 L C 0.469 177.324 176.870 -0.024 0.000 1.014 137 L CA -0.308 54.523 54.840 -0.016 0.000 0.815 137 L CB 0.675 42.709 42.059 -0.041 0.000 1.247 137 L HN 0.722 nan 8.230 nan 0.000 0.421 138 N N 2.749 121.440 118.700 -0.015 0.000 2.407 138 N HA -0.074 4.666 4.740 -0.000 0.000 0.250 138 N C 0.872 176.355 175.510 -0.046 0.000 1.236 138 N CA 0.028 53.069 53.050 -0.015 0.000 0.879 138 N CB 1.100 39.589 38.487 0.004 0.000 1.088 138 N HN 0.825 nan 8.380 nan 0.000 0.450 139 Q N 2.070 121.846 119.800 -0.040 0.000 2.369 139 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 139 Q C 0.845 176.806 176.000 -0.064 0.000 0.963 139 Q CA 1.113 56.884 55.803 -0.054 0.000 0.894 139 Q CB 0.079 28.796 28.738 -0.035 0.000 0.965 139 Q HN 0.694 nan 8.270 nan 0.000 0.475 140 Q N 0.460 120.229 119.800 -0.052 0.000 2.349 140 Q HA 0.014 4.354 4.340 -0.000 0.000 0.209 140 Q C 1.403 177.362 176.000 -0.068 0.000 0.920 140 Q CA 1.523 57.295 55.803 -0.050 0.000 0.901 140 Q CB 0.876 29.598 28.738 -0.027 0.000 1.021 140 Q HN 0.604 nan 8.270 nan 0.000 0.519 141 T N -3.122 111.390 114.554 -0.070 0.000 3.003 141 T HA 0.258 4.608 4.350 -0.000 0.000 0.261 141 T C 0.909 175.537 174.700 -0.120 0.000 1.003 141 T CA -0.277 61.777 62.100 -0.076 0.000 0.917 141 T CB 0.344 69.191 68.868 -0.035 0.000 1.084 141 T HN 0.218 nan 8.240 nan 0.000 0.522 142 L N 0.996 122.135 121.223 -0.140 0.000 4.625 142 L HA -0.182 4.158 4.340 -0.000 0.000 0.428 142 L C 0.749 177.573 176.870 -0.076 0.000 1.129 142 L CA 0.558 55.298 54.840 -0.167 0.000 0.978 142 L CB -2.717 39.130 42.059 -0.353 0.000 2.043 142 L HN 0.552 nan 8.230 nan 0.000 0.847 143 T N 0.065 114.598 114.554 -0.035 0.000 2.940 143 T HA 0.321 4.671 4.350 -0.000 0.000 0.309 143 T C 0.512 175.230 174.700 0.029 0.000 1.056 143 T CA -0.215 61.888 62.100 0.006 0.000 1.137 143 T CB 0.822 69.704 68.868 0.025 0.000 0.976 143 T HN 0.088 nan 8.240 nan 0.000 0.547 144 V N 7.261 127.201 119.914 0.043 0.000 2.421 144 V HA 0.100 4.220 4.120 -0.000 0.000 0.271 144 V C 1.376 177.533 176.094 0.104 0.000 1.031 144 V CA 0.314 62.648 62.300 0.057 0.000 1.032 144 V CB 0.470 32.324 31.823 0.052 0.000 1.009 144 V HN 0.878 nan 8.190 nan 0.000 0.477 145 V N 0.255 120.234 119.914 0.108 0.000 3.643 145 V HA 0.480 4.600 4.120 -0.000 0.000 0.280 145 V C 0.380 176.536 176.094 0.104 0.000 1.351 145 V CA 0.439 62.850 62.300 0.185 0.000 1.073 145 V CB 0.352 32.260 31.823 0.141 0.000 0.863 145 V HN 0.751 nan 8.190 nan 0.000 0.436 146 D N -1.225 119.207 120.400 0.054 0.000 2.710 146 D HA 0.525 5.165 4.640 -0.000 0.000 0.276 146 D C -1.632 174.679 176.300 0.019 0.000 1.267 146 D CA -0.080 53.931 54.000 0.019 0.000 0.772 146 D CB 2.833 43.616 40.800 -0.028 0.000 1.299 146 D HN -0.028 nan 8.370 nan 0.000 0.421 147 V N 1.272 121.192 119.914 0.010 0.000 2.769 147 V HA 0.541 4.661 4.120 -0.000 0.000 0.312 147 V C -0.087 176.007 176.094 0.001 0.000 1.061 147 V CA -0.759 61.547 62.300 0.010 0.000 0.931 147 V CB 1.915 33.746 31.823 0.013 0.000 1.010 147 V HN 0.370 nan 8.190 nan 0.000 0.433 148 L N 5.674 126.898 121.223 0.002 0.000 2.282 148 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 148 L C -1.563 175.307 176.870 -0.000 0.000 1.033 148 L CA -1.417 53.422 54.840 -0.002 0.000 0.807 148 L CB 1.687 43.746 42.059 -0.001 0.000 1.209 148 L HN 0.559 nan 8.230 nan 0.000 0.423 149 P HA 0.000 nan 4.420 nan 0.000 0.216 149 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 149 P CB 0.000 31.698 31.700 -0.004 0.000 0.726