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_G 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 1.130 121.328 120.200 -0.003 0.000 2.077 76 E HA -0.147 4.203 4.350 0.000 0.000 0.193 76 E C 1.044 177.642 176.600 -0.004 0.000 0.989 76 E CA 1.472 57.870 56.400 -0.003 0.000 0.800 76 E CB 0.106 29.804 29.700 -0.003 0.000 0.746 76 E HN 0.216 nan 8.360 nan 0.000 0.452 77 N N 0.751 119.449 118.700 -0.003 0.000 2.309 77 N HA -0.125 4.615 4.740 0.000 0.000 0.182 77 N C 1.449 176.956 175.510 -0.004 0.000 1.018 77 N CA 0.869 53.917 53.050 -0.004 0.000 0.876 77 N CB -0.116 38.369 38.487 -0.003 0.000 0.972 77 N HN 0.316 nan 8.380 nan 0.000 0.434 78 E N 0.277 120.474 120.200 -0.004 0.000 2.107 78 E HA 0.029 4.379 4.350 0.000 0.000 0.191 78 E C 1.799 178.395 176.600 -0.006 0.000 0.982 78 E CA 0.470 56.867 56.400 -0.005 0.000 0.809 78 E CB 0.067 29.764 29.700 -0.005 0.000 0.756 78 E HN 0.316 nan 8.360 nan 0.000 0.459 79 I N 0.551 121.118 120.570 -0.005 0.000 2.286 79 I HA -0.236 3.934 4.170 0.000 0.000 0.245 79 I C 2.088 178.202 176.117 -0.006 0.000 1.104 79 I CA 0.749 62.046 61.300 -0.006 0.000 1.397 79 I CB -0.045 37.952 38.000 -0.005 0.000 1.072 79 I HN 0.113 nan 8.210 nan 0.000 0.417 80 L N 0.096 121.316 121.223 -0.005 0.000 2.083 80 L HA -0.182 4.159 4.340 0.000 0.000 0.209 80 L C 2.686 179.553 176.870 -0.006 0.000 1.083 80 L CA 1.309 56.146 54.840 -0.005 0.000 0.752 80 L CB -0.437 41.619 42.059 -0.004 0.000 0.899 80 L HN 0.133 nan 8.230 nan 0.000 0.433 81 R N -0.527 119.969 120.500 -0.006 0.000 2.090 81 R HA -0.149 4.191 4.340 0.000 0.000 0.228 81 R C 2.403 178.698 176.300 -0.008 0.000 1.110 81 R CA 0.922 57.019 56.100 -0.006 0.000 0.973 81 R CB -0.129 30.167 30.300 -0.006 0.000 0.869 81 R HN 0.078 nan 8.270 nan 0.000 0.440 82 R N 1.367 121.862 120.500 -0.008 0.000 2.073 82 R HA -0.111 4.229 4.340 0.000 0.000 0.234 82 R C 1.532 177.826 176.300 -0.010 0.000 1.134 82 R CA 1.912 58.006 56.100 -0.010 0.000 0.952 82 R CB -0.283 30.011 30.300 -0.009 0.000 0.850 82 R HN 0.282 nan 8.270 nan 0.000 0.433 83 E N -0.066 120.129 120.200 -0.008 0.000 2.058 83 E HA -0.210 4.141 4.350 0.000 0.000 0.194 83 E C 1.899 178.494 176.600 -0.008 0.000 0.997 83 E CA 1.422 57.817 56.400 -0.008 0.000 0.801 83 E CB -0.307 29.389 29.700 -0.007 0.000 0.746 83 E HN 0.205 nan 8.360 nan 0.000 0.450 84 L N 1.766 122.984 121.223 -0.007 0.000 2.017 84 L HA -0.183 4.157 4.340 0.000 0.000 0.208 84 L C 2.000 178.865 176.870 -0.009 0.000 1.073 84 L CA 1.992 56.827 54.840 -0.007 0.000 0.745 84 L CB -0.465 41.590 42.059 -0.007 0.000 0.894 84 L HN 0.003 nan 8.230 nan 0.000 0.432 85 D N -0.512 119.882 120.400 -0.010 0.000 2.123 85 D HA -0.164 4.477 4.640 0.000 0.000 0.196 85 D C 1.252 177.544 176.300 -0.013 0.000 0.992 85 D CA 0.898 54.891 54.000 -0.011 0.000 0.833 85 D CB 0.063 40.855 40.800 -0.012 0.000 0.954 85 D HN 0.320 nan 8.370 nan 0.000 0.455 89 V N 2.124 122.030 119.914 -0.014 0.000 2.843 89 V HA 0.327 4.447 4.120 0.000 0.000 0.305 89 V C -1.785 174.299 176.094 -0.016 0.000 1.065 89 V CA -1.290 61.000 62.300 -0.016 0.000 1.116 89 V CB -0.142 31.670 31.823 -0.019 0.000 0.968 89 V HN -0.024 nan 8.190 nan 0.000 0.487 90 P HA 0.379 nan 4.420 nan 0.000 0.272 90 P C -2.484 174.804 177.300 -0.020 0.000 1.230 90 P CA -1.010 62.078 63.100 -0.019 0.000 0.788 90 P CB 0.017 31.704 31.700 -0.021 0.000 0.949 91 P HA 0.342 nan 4.420 nan 0.000 0.278 91 P C -0.748 176.538 177.300 -0.023 0.000 1.266 91 P CA -0.369 62.720 63.100 -0.018 0.000 0.807 91 P CB 0.982 32.673 31.700 -0.015 0.000 1.094 92 L N 0.796 122.006 121.223 -0.021 0.000 2.317 92 L HA 0.475 4.815 4.340 0.000 0.000 0.281 92 L C 0.641 177.498 176.870 -0.021 0.000 1.024 92 L CA -1.100 53.726 54.840 -0.024 0.000 0.810 92 L CB 1.194 43.240 42.059 -0.021 0.000 1.240 92 L HN 0.241 nan 8.230 nan 0.000 0.427 93 I N 2.616 123.169 120.570 -0.028 0.000 2.474 93 I HA 0.142 4.313 4.170 0.000 0.000 0.287 93 I C -0.029 176.082 176.117 -0.009 0.000 1.048 93 I CA -0.458 60.831 61.300 -0.020 0.000 1.383 93 I CB 1.611 39.590 38.000 -0.035 0.000 1.412 93 I HN 0.233 nan 8.210 nan 0.000 0.531 94 V N 5.805 125.720 119.914 0.002 0.000 2.465 94 V HA 0.607 4.727 4.120 0.000 0.000 0.279 94 V C 0.649 176.754 176.094 0.019 0.000 1.045 94 V CA -0.027 62.278 62.300 0.008 0.000 0.938 94 V CB 1.133 32.961 31.823 0.008 0.000 0.986 94 V HN 0.982 nan 8.190 nan 0.000 0.467 95 G N 3.020 111.833 108.800 0.022 0.000 2.798 95 G HA2 0.692 4.652 3.960 0.000 0.000 0.286 95 G HA3 0.692 4.652 3.960 0.000 0.000 0.286 95 G C -1.044 173.875 174.900 0.031 0.000 1.389 95 G CA -0.488 44.633 45.100 0.036 0.000 0.894 95 G HN 0.525 nan 8.290 nan 0.000 0.488 96 T N 0.246 114.822 114.554 0.036 0.000 2.848 96 T HA 0.440 4.790 4.350 0.000 0.000 0.285 96 T C -0.109 174.609 174.700 0.030 0.000 0.995 96 T CA -0.290 61.827 62.100 0.028 0.000 0.970 96 T CB 1.786 70.667 68.868 0.023 0.000 0.976 96 T HN 0.402 nan 8.240 nan 0.000 0.441 97 V N 4.414 124.343 119.914 0.025 0.000 2.485 97 V HA 0.037 4.158 4.120 0.000 0.000 0.287 97 V C 1.278 177.385 176.094 0.021 0.000 1.022 97 V CA 0.342 62.657 62.300 0.025 0.000 1.067 97 V CB 0.771 32.606 31.823 0.020 0.000 0.967 97 V HN 0.835 nan 8.190 nan 0.000 0.479 98 V N 3.566 123.494 119.914 0.022 0.000 2.403 98 V HA 0.135 4.255 4.120 0.000 0.000 0.239 98 V C 0.486 176.588 176.094 0.013 0.000 1.041 98 V CA 1.340 63.650 62.300 0.016 0.000 1.051 98 V CB 0.173 32.004 31.823 0.014 0.000 0.704 98 V HN 1.034 nan 8.190 nan 0.000 0.472 99 D N -1.537 118.872 120.400 0.015 0.000 2.803 99 D HA 0.278 4.918 4.640 0.000 0.000 0.218 99 D C -1.117 175.191 176.300 0.015 0.000 1.245 99 D CA -0.568 53.439 54.000 0.012 0.000 0.821 99 D CB 1.413 42.219 40.800 0.009 0.000 1.626 99 D HN 0.026 nan 8.370 nan 0.000 0.487 100 K N 1.768 122.175 120.400 0.013 0.000 2.249 100 K HA 0.396 4.716 4.320 0.000 0.000 0.280 100 K C -0.024 176.583 176.600 0.012 0.000 1.033 100 K CA -0.538 55.757 56.287 0.013 0.000 0.946 100 K CB 2.082 34.589 32.500 0.012 0.000 1.005 100 K HN 0.189 nan 8.250 nan 0.000 0.469 101 V N 0.940 120.862 119.914 0.013 0.000 3.539 101 V HA 0.168 4.288 4.120 0.000 0.000 0.262 101 V C 0.589 176.689 176.094 0.011 0.000 1.381 101 V CA 0.342 62.649 62.300 0.011 0.000 1.060 101 V CB 1.123 32.954 31.823 0.013 0.000 0.842 101 V HN 0.969 nan 8.190 nan 0.000 0.445 102 G N -0.851 107.955 108.800 0.011 0.000 2.687 102 G HA2 0.432 4.392 3.960 0.000 0.000 0.291 102 G HA3 0.432 4.392 3.960 0.000 0.000 0.291 102 G C -0.134 174.773 174.900 0.011 0.000 1.420 102 G CA -0.175 44.932 45.100 0.011 0.000 0.796 102 G HN 0.044 nan 8.290 nan 0.000 0.485 103 E N -0.429 119.779 120.200 0.013 0.000 2.085 103 E HA -0.086 4.264 4.350 0.000 0.000 0.194 103 E C 1.088 177.698 176.600 0.016 0.000 0.994 103 E CA 0.763 57.172 56.400 0.015 0.000 0.801 103 E CB 0.103 29.813 29.700 0.017 0.000 0.743 103 E HN 0.107 nan 8.360 nan 0.000 0.453 104 R N 0.658 121.167 120.500 0.015 0.000 2.700 104 R HA 0.291 4.631 4.340 0.000 0.000 0.399 104 R C -0.609 175.688 176.300 -0.004 0.000 1.115 104 R CA 0.043 56.146 56.100 0.005 0.000 1.058 104 R CB 0.599 30.903 30.300 0.007 0.000 1.389 104 R HN 0.006 nan 8.270 nan 0.000 0.582 105 K N 0.503 120.906 120.400 0.005 0.000 2.501 105 K HA 0.506 4.826 4.320 0.000 0.000 0.252 105 K C -0.731 175.878 176.600 0.014 0.000 0.934 105 K CA -0.769 55.523 56.287 0.008 0.000 0.797 105 K CB 3.031 35.538 32.500 0.012 0.000 1.270 105 K HN -0.077 nan 8.250 nan 0.000 0.431 106 V N -1.601 118.325 119.914 0.020 0.000 3.147 106 V HA 0.579 4.700 4.120 0.000 0.000 0.306 106 V C -0.897 175.219 176.094 0.037 0.000 1.209 106 V CA -1.031 61.284 62.300 0.024 0.000 1.023 106 V CB 1.896 33.733 31.823 0.022 0.000 1.059 106 V HN 0.401 nan 8.190 nan 0.000 0.435 107 V N 2.816 122.751 119.914 0.036 0.000 2.394 107 V HA 0.708 4.828 4.120 0.000 0.000 0.282 107 V C 0.111 176.237 176.094 0.052 0.000 1.031 107 V CA -0.004 62.324 62.300 0.046 0.000 0.881 107 V CB 1.366 33.205 31.823 0.026 0.000 0.982 107 V HN 1.193 nan 8.190 nan 0.000 0.451 108 V N 2.351 122.316 119.914 0.085 0.000 2.823 108 V HA 0.677 4.797 4.120 0.000 0.000 0.312 108 V C -0.582 175.579 176.094 0.111 0.000 1.072 108 V CA -1.085 61.267 62.300 0.087 0.000 0.937 108 V CB 1.861 33.738 31.823 0.090 0.000 1.013 108 V HN 0.803 nan 8.190 nan 0.000 0.430 109 K N 2.982 123.428 120.400 0.078 0.000 2.263 109 K HA 0.584 4.904 4.320 0.000 0.000 0.272 109 K C 0.140 176.799 176.600 0.098 0.000 1.033 109 K CA -0.126 56.205 56.287 0.073 0.000 0.884 109 K CB 1.352 33.871 32.500 0.031 0.000 1.107 109 K HN 1.122 nan 8.250 nan 0.000 0.460 110 S N 1.920 117.714 115.700 0.158 0.000 2.585 110 S HA 0.063 4.533 4.470 0.000 0.000 0.277 110 S C 1.095 175.753 174.600 0.096 0.000 1.241 110 S CA -0.425 57.858 58.200 0.138 0.000 1.041 110 S CB 1.601 64.921 63.200 0.200 0.000 0.987 110 S HN 0.664 nan 8.310 nan 0.000 0.512 111 S N 0.723 116.461 115.700 0.063 0.000 2.493 111 S HA -0.147 4.323 4.470 0.000 0.000 0.243 111 S C 1.647 176.278 174.600 0.051 0.000 0.991 111 S CA 1.144 59.371 58.200 0.045 0.000 0.957 111 S CB -1.482 61.736 63.200 0.030 0.000 0.756 111 S HN 1.038 nan 8.310 nan 0.000 0.521 112 T N -2.831 111.769 114.554 0.076 0.000 3.085 112 T HA 0.486 4.836 4.350 0.000 0.000 0.263 112 T C 1.545 176.293 174.700 0.080 0.000 1.127 112 T CA 0.921 63.069 62.100 0.080 0.000 1.103 112 T CB -0.234 68.697 68.868 0.106 0.000 0.921 112 T HN 0.919 nan 8.240 nan 0.000 0.510 113 G N 1.865 110.709 108.800 0.074 0.000 2.882 113 G HA2 -0.064 3.897 3.960 0.000 0.000 0.198 113 G HA3 -0.064 3.897 3.960 0.000 0.000 0.198 113 G C -2.341 172.558 174.900 -0.001 0.000 1.977 113 G CA -0.256 44.865 45.100 0.034 0.000 1.541 113 G HN 0.679 nan 8.290 nan 0.000 0.567 114 P HA 0.521 nan 4.420 nan 0.000 0.274 114 P C -0.438 176.682 177.300 -0.300 0.000 1.256 114 P CA 0.283 63.238 63.100 -0.241 0.000 0.795 114 P CB 1.396 32.831 31.700 -0.441 0.000 1.038 115 S N -0.201 115.254 115.700 -0.409 0.000 2.549 115 S HA 0.684 5.154 4.470 0.000 0.000 0.297 115 S C -0.579 173.724 174.600 -0.496 0.000 1.115 115 S CA -0.189 57.863 58.200 -0.246 0.000 1.059 115 S CB 0.194 63.323 63.200 -0.118 0.000 1.046 115 S HN 0.293 nan 8.310 nan 0.000 0.506 116 F N 1.017 120.966 119.950 -0.002 0.000 2.588 116 F HA 0.544 5.071 4.527 0.000 0.000 0.314 116 F C -0.587 175.212 175.800 -0.003 0.000 1.069 116 F CA -1.046 56.953 58.000 -0.002 0.000 0.931 116 F CB 1.152 40.150 39.000 -0.003 0.000 1.260 116 F HN 0.291 nan 8.300 nan 0.000 0.465 117 L N 4.213 125.552 121.223 0.194 0.000 2.257 117 L HA 0.775 5.116 4.340 0.000 0.000 0.290 117 L C -0.627 176.307 176.870 0.107 0.000 1.044 117 L CA -0.581 54.324 54.840 0.107 0.000 0.810 117 L CB 0.674 42.772 42.059 0.066 0.000 1.193 117 L HN 0.468 nan 8.230 nan 0.000 0.425 118 V N 2.403 122.360 119.914 0.072 0.000 3.102 118 V HA 0.701 4.822 4.120 0.000 0.000 0.312 118 V C -0.203 175.895 176.094 0.007 0.000 1.135 118 V CA -1.047 61.273 62.300 0.033 0.000 1.022 118 V CB 1.931 33.763 31.823 0.014 0.000 1.056 118 V HN 0.732 nan 8.190 nan 0.000 0.436 119 N N 0.493 119.183 118.700 -0.016 0.000 2.445 119 N HA 0.572 5.312 4.740 0.000 0.000 0.264 119 N C -0.795 174.688 175.510 -0.045 0.000 1.227 119 N CA -0.181 52.847 53.050 -0.036 0.000 0.963 119 N CB 1.751 40.203 38.487 -0.059 0.000 1.188 119 N HN 0.676 nan 8.380 nan 0.000 0.491 120 V N 0.870 120.747 119.914 -0.062 0.000 2.448 120 V HA 0.198 4.318 4.120 0.000 0.000 0.295 120 V C 0.454 176.477 176.094 -0.117 0.000 1.025 120 V CA -0.932 61.335 62.300 -0.055 0.000 0.859 120 V CB 1.271 33.079 31.823 -0.025 0.000 0.988 120 V HN 0.799 nan 8.190 nan 0.000 0.431 121 S N 3.881 119.532 115.700 -0.083 0.000 2.568 121 S HA 0.047 4.517 4.470 0.000 0.000 0.282 121 S C 1.063 175.592 174.600 -0.119 0.000 1.338 121 S CA -0.045 58.088 58.200 -0.112 0.000 1.045 121 S CB 0.272 63.505 63.200 0.056 0.000 0.873 121 S HN 0.718 nan 8.310 nan 0.000 0.516 122 H N 1.874 120.895 119.070 -0.081 0.000 2.518 122 H HA -0.025 4.531 4.556 0.000 0.000 0.289 122 H C 0.873 176.029 175.328 -0.287 0.000 1.051 122 H CA 1.222 57.137 56.048 -0.222 0.000 1.280 122 H CB -0.346 29.203 29.762 -0.355 0.000 1.380 122 H HN 0.788 nan 8.280 nan 0.000 0.566 123 F N 0.126 120.128 119.950 0.087 0.000 2.811 123 F HA 0.063 4.590 4.527 0.000 0.000 0.301 123 F C 0.845 176.663 175.800 0.030 0.000 1.151 123 F CA -0.026 58.005 58.000 0.051 0.000 1.412 123 F CB 0.538 39.558 39.000 0.032 0.000 1.113 123 F HN -0.198 nan 8.300 nan 0.000 0.579 124 V N 0.633 120.631 119.914 0.140 0.000 2.435 124 V HA 0.172 4.292 4.120 0.000 0.000 0.290 124 V C -0.075 176.054 176.094 0.057 0.000 1.030 124 V CA -1.109 61.245 62.300 0.090 0.000 0.881 124 V CB 1.473 33.332 31.823 0.061 0.000 0.983 124 V HN 0.014 nan 8.190 nan 0.000 0.445 125 N N 7.239 125.969 118.700 0.050 0.000 2.402 125 N HA 0.194 4.934 4.740 0.000 0.000 0.252 125 N C -1.234 174.293 175.510 0.027 0.000 1.118 125 N CA -1.910 51.161 53.050 0.035 0.000 0.945 125 N CB 1.541 40.048 38.487 0.033 0.000 1.147 125 N HN 0.364 nan 8.380 nan 0.000 0.495 126 P HA -0.146 nan 4.420 nan 0.000 0.223 126 P C 0.132 177.442 177.300 0.016 0.000 1.140 126 P CA 1.040 64.151 63.100 0.019 0.000 0.783 126 P CB 0.533 32.243 31.700 0.017 0.000 0.759 127 D N 0.057 120.467 120.400 0.016 0.000 2.234 127 D HA -0.079 4.561 4.640 0.000 0.000 0.205 127 D C 1.211 177.520 176.300 0.015 0.000 0.962 127 D CA 0.783 54.791 54.000 0.014 0.000 0.855 127 D CB -0.269 40.539 40.800 0.013 0.000 0.951 127 D HN 0.226 nan 8.370 nan 0.000 0.500 128 D N 0.500 120.910 120.400 0.018 0.000 2.378 128 D HA 0.008 4.648 4.640 0.000 0.000 0.227 128 D C 0.562 176.872 176.300 0.016 0.000 1.012 128 D CA 0.298 54.309 54.000 0.017 0.000 0.905 128 D CB 0.574 41.387 40.800 0.021 0.000 0.895 128 D HN 0.235 nan 8.370 nan 0.000 0.532 129 L N 0.801 122.034 121.223 0.016 0.000 2.272 129 L HA 0.615 4.955 4.340 0.000 0.000 0.289 129 L C -0.076 176.802 176.870 0.013 0.000 1.032 129 L CA -0.592 54.257 54.840 0.015 0.000 0.810 129 L CB 1.725 43.793 42.059 0.015 0.000 1.205 129 L HN -0.198 nan 8.230 nan 0.000 0.422 130 A N 5.192 128.020 122.820 0.013 0.000 2.574 130 A HA 0.798 5.119 4.320 0.000 0.000 0.297 130 A C -2.789 174.802 177.584 0.012 0.000 1.062 130 A CA -1.322 50.722 52.037 0.011 0.000 0.686 130 A CB 1.753 20.759 19.000 0.010 0.000 1.285 130 A HN 0.408 nan 8.150 nan 0.000 0.403 131 P HA 0.224 nan 4.420 nan 0.000 0.263 131 P C 1.043 178.349 177.300 0.010 0.000 1.175 131 P CA 2.063 65.169 63.100 0.011 0.000 0.761 131 P CB 0.656 32.361 31.700 0.009 0.000 0.794 132 G N 1.487 110.294 108.800 0.012 0.000 2.234 132 G HA2 -0.239 3.721 3.960 0.000 0.000 0.235 132 G HA3 -0.239 3.721 3.960 0.000 0.000 0.235 132 G C 0.286 175.193 174.900 0.012 0.000 0.997 132 G CA 0.144 45.250 45.100 0.011 0.000 0.623 132 G HN 0.685 nan 8.290 nan 0.000 0.514 133 K N 1.759 122.167 120.400 0.012 0.000 2.412 133 K HA 0.439 4.760 4.320 0.000 0.000 0.281 133 K C 0.700 177.309 176.600 0.014 0.000 1.027 133 K CA -0.234 56.061 56.287 0.013 0.000 0.989 133 K CB 0.291 32.799 32.500 0.013 0.000 0.935 133 K HN 0.175 nan 8.250 nan 0.000 0.475 134 R N 3.072 123.580 120.500 0.013 0.000 2.267 134 R HA 0.220 4.560 4.340 0.000 0.000 0.319 134 R C -0.462 175.845 176.300 0.013 0.000 1.067 134 R CA -0.427 55.681 56.100 0.013 0.000 0.936 134 R CB 0.302 30.609 30.300 0.011 0.000 1.006 134 R HN 0.539 nan 8.270 nan 0.000 0.452 135 V N -0.474 119.448 119.914 0.014 0.000 3.046 135 V HA 0.592 4.712 4.120 0.000 0.000 0.316 135 V C -0.163 175.935 176.094 0.007 0.000 1.104 135 V CA -1.103 61.204 62.300 0.012 0.000 1.006 135 V CB 2.260 34.092 31.823 0.014 0.000 1.058 135 V HN 0.666 nan 8.190 nan 0.000 0.440 136 C N 2.617 121.918 119.300 0.003 0.000 2.303 136 C HA 0.767 5.228 4.460 0.000 0.000 0.326 136 C C -0.069 174.914 174.990 -0.012 0.000 1.285 136 C CA -0.511 58.504 59.018 -0.005 0.000 1.675 136 C CB -0.015 27.721 27.740 -0.006 0.000 2.289 136 C HN 0.797 nan 8.230 nan 0.000 0.512 137 L N 3.750 124.959 121.223 -0.023 0.000 2.346 137 L HA 0.465 4.805 4.340 0.000 0.000 0.276 137 L C 0.351 177.189 176.870 -0.053 0.000 1.006 137 L CA -0.407 54.407 54.840 -0.042 0.000 0.817 137 L CB 0.766 42.788 42.059 -0.062 0.000 1.272 137 L HN 0.686 nan 8.230 nan 0.000 0.421 138 N N 2.609 121.276 118.700 -0.055 0.000 2.447 138 N HA -0.091 4.649 4.740 0.000 0.000 0.263 138 N C 0.774 176.238 175.510 -0.077 0.000 1.226 138 N CA 0.349 53.366 53.050 -0.054 0.000 0.906 138 N CB 1.234 39.692 38.487 -0.048 0.000 1.060 138 N HN 0.799 nan 8.380 nan 0.000 0.468 139 Q N 2.761 122.522 119.800 -0.066 0.000 2.197 139 Q HA -0.255 4.085 4.340 0.000 0.000 0.207 139 Q C 1.601 177.546 176.000 -0.093 0.000 0.984 139 Q CA 1.654 57.411 55.803 -0.077 0.000 0.869 139 Q CB 0.137 28.844 28.738 -0.051 0.000 0.906 139 Q HN 0.806 nan 8.270 nan 0.000 0.426 140 Q N -0.786 118.968 119.800 -0.076 0.000 2.165 140 Q HA -0.068 4.272 4.340 0.000 0.000 0.197 140 Q C 1.539 177.483 176.000 -0.093 0.000 0.952 140 Q CA 1.569 57.328 55.803 -0.073 0.000 0.848 140 Q CB 0.345 29.055 28.738 -0.047 0.000 0.931 140 Q HN 0.518 nan 8.270 nan 0.000 0.470 141 T N -2.854 111.645 114.554 -0.092 0.000 3.001 141 T HA 0.235 4.585 4.350 0.000 0.000 0.251 141 T C 0.961 175.579 174.700 -0.136 0.000 1.040 141 T CA 0.184 62.227 62.100 -0.095 0.000 0.985 141 T CB 0.191 69.022 68.868 -0.061 0.000 1.011 141 T HN 0.391 nan 8.240 nan 0.000 0.509 142 L N 0.569 121.694 121.223 -0.163 0.000 4.625 142 L HA -0.173 4.167 4.340 0.000 0.000 0.428 142 L C 0.128 176.933 176.870 -0.108 0.000 1.129 142 L CA 0.350 55.074 54.840 -0.194 0.000 0.978 142 L CB -2.892 38.940 42.059 -0.379 0.000 2.043 142 L HN 0.331 nan 8.230 nan 0.000 0.847 143 T N 0.755 115.262 114.554 -0.079 0.000 2.928 143 T HA 0.238 4.588 4.350 0.000 0.000 0.305 143 T C 0.708 175.384 174.700 -0.039 0.000 1.035 143 T CA -0.246 61.822 62.100 -0.053 0.000 1.145 143 T CB 1.422 70.259 68.868 -0.051 0.000 0.963 143 T HN 0.055 nan 8.240 nan 0.000 0.545 144 V N 5.473 125.372 119.914 -0.026 0.000 2.421 144 V HA 0.060 4.181 4.120 0.000 0.000 0.271 144 V C 1.307 177.400 176.094 -0.001 0.000 1.031 144 V CA 0.193 62.487 62.300 -0.010 0.000 1.032 144 V CB 0.529 32.352 31.823 -0.001 0.000 1.009 144 V HN 0.879 nan 8.190 nan 0.000 0.477 145 V N 0.619 120.535 119.914 0.004 0.000 3.528 145 V HA 0.510 4.630 4.120 0.000 0.000 0.294 145 V C 0.168 176.278 176.094 0.027 0.000 1.404 145 V CA 0.356 62.669 62.300 0.022 0.000 1.065 145 V CB 0.416 32.244 31.823 0.008 0.000 0.904 145 V HN 0.784 nan 8.190 nan 0.000 0.435 146 D N -1.314 119.096 120.400 0.018 0.000 2.728 146 D HA 0.498 5.138 4.640 0.000 0.000 0.249 146 D C -1.543 174.765 176.300 0.015 0.000 1.225 146 D CA -0.137 53.874 54.000 0.018 0.000 0.748 146 D CB 2.347 43.150 40.800 0.006 0.000 1.326 146 D HN -0.025 nan 8.370 nan 0.000 0.426 147 V N 2.054 121.978 119.914 0.016 0.000 2.555 147 V HA 0.500 4.620 4.120 0.000 0.000 0.302 147 V C 0.260 176.360 176.094 0.010 0.000 1.038 147 V CA -0.819 61.490 62.300 0.014 0.000 0.887 147 V CB 1.467 33.301 31.823 0.017 0.000 0.991 147 V HN 0.506 nan 8.190 nan 0.000 0.434 148 L N 6.157 127.385 121.223 0.009 0.000 2.418 148 L HA 0.394 4.734 4.340 0.000 0.000 0.265 148 L C -1.360 175.515 176.870 0.007 0.000 1.143 148 L CA -1.331 53.513 54.840 0.006 0.000 0.809 148 L CB 1.054 43.117 42.059 0.006 0.000 1.124 148 L HN 0.539 nan 8.230 nan 0.000 0.456 149 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 0.004 0.000 0.726