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_B DATA FIRST_RESID 75 DATA SEQUENCE KENEILRREL DRXRVPPLIV GTVVDKVGER KVVVKSSTGP SFLVNVSHFV DATA SEQUENCE NPDDLAPGKR VCLNQQTLTV VDVLPE 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 0.000 176.605 176.600 0.009 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 0.006 0.000 0.000 76 E N 2.098 122.303 120.200 0.008 0.000 2.077 76 E HA -0.228 4.122 4.350 0.001 0.000 0.193 76 E C 1.525 178.133 176.600 0.013 0.000 0.989 76 E CA 1.938 58.344 56.400 0.009 0.000 0.800 76 E CB 0.017 29.722 29.700 0.007 0.000 0.746 76 E HN 0.216 nan 8.360 nan 0.000 0.452 77 N N 0.531 119.239 118.700 0.014 0.000 2.120 77 N HA -0.241 4.499 4.740 0.001 0.000 0.188 77 N C 1.789 177.312 175.510 0.023 0.000 1.024 77 N CA 1.763 54.824 53.050 0.019 0.000 0.852 77 N CB -0.085 38.413 38.487 0.017 0.000 1.003 77 N HN 0.282 nan 8.380 nan 0.000 0.424 78 E N -0.264 119.947 120.200 0.019 0.000 2.106 78 E HA -0.064 4.286 4.350 0.001 0.000 0.192 78 E C 1.848 178.460 176.600 0.019 0.000 0.984 78 E CA 0.943 57.354 56.400 0.019 0.000 0.806 78 E CB -0.124 29.584 29.700 0.014 0.000 0.750 78 E HN 0.479 nan 8.360 nan 0.000 0.458 79 I N 0.534 121.113 120.570 0.016 0.000 2.315 79 I HA -0.235 3.935 4.170 0.001 0.000 0.248 79 I C 2.159 178.288 176.117 0.019 0.000 1.117 79 I CA 0.688 61.997 61.300 0.014 0.000 1.404 79 I CB -0.101 37.906 38.000 0.010 0.000 1.071 79 I HN 0.221 nan 8.210 nan 0.000 0.419 80 L N 0.118 121.355 121.223 0.023 0.000 2.027 80 L HA -0.173 4.167 4.340 0.001 0.000 0.206 80 L C 2.723 179.622 176.870 0.048 0.000 1.074 80 L CA 1.405 56.262 54.840 0.030 0.000 0.745 80 L CB -0.537 41.538 42.059 0.027 0.000 0.898 80 L HN 0.135 nan 8.230 nan 0.000 0.433 81 R N -0.302 120.229 120.500 0.053 0.000 2.096 81 R HA -0.169 4.171 4.340 0.001 0.000 0.235 81 R C 2.399 178.733 176.300 0.057 0.000 1.127 81 R CA 1.282 57.426 56.100 0.073 0.000 0.968 81 R CB -0.316 30.022 30.300 0.063 0.000 0.861 81 R HN 0.275 nan 8.270 nan 0.000 0.440 82 R N 0.965 121.486 120.500 0.035 0.000 2.092 82 R HA -0.119 4.222 4.340 0.001 0.000 0.231 82 R C 1.528 177.840 176.300 0.019 0.000 1.119 82 R CA 1.372 57.485 56.100 0.021 0.000 0.970 82 R CB 0.090 30.398 30.300 0.014 0.000 0.864 82 R HN 0.088 nan 8.270 nan 0.000 0.440 83 E N 0.795 121.010 120.200 0.024 0.000 2.152 83 E HA -0.134 4.217 4.350 0.001 0.000 0.192 83 E C 2.091 178.709 176.600 0.031 0.000 0.983 83 E CA 0.815 57.227 56.400 0.020 0.000 0.818 83 E CB -0.104 29.607 29.700 0.018 0.000 0.758 83 E HN 0.423 nan 8.360 nan 0.000 0.467 84 L N 1.167 122.429 121.223 0.064 0.000 2.046 84 L HA -0.185 4.155 4.340 0.001 0.000 0.208 84 L C 1.938 178.826 176.870 0.031 0.000 1.077 84 L CA 1.163 56.075 54.840 0.120 0.000 0.747 84 L CB -0.278 41.934 42.059 0.256 0.000 0.896 84 L HN -0.008 nan 8.230 nan 0.000 0.432 85 D N -0.571 119.830 120.400 0.002 0.000 2.224 85 D HA -0.098 4.542 4.640 0.001 0.000 0.205 85 D C 1.428 177.688 176.300 -0.067 0.000 0.965 85 D CA 0.491 54.451 54.000 -0.067 0.000 0.852 85 D CB -0.004 40.773 40.800 -0.038 0.000 0.947 85 D HN 0.211 nan 8.370 nan 0.000 0.494 89 V N -0.355 119.501 119.914 -0.096 0.000 2.904 89 V HA 0.647 4.768 4.120 0.001 0.000 0.305 89 V C -2.270 173.790 176.094 -0.056 0.000 1.067 89 V CA -2.115 60.142 62.300 -0.072 0.000 1.044 89 V CB 0.658 32.447 31.823 -0.056 0.000 1.050 89 V HN -0.148 nan 8.190 nan 0.000 0.475 90 P HA 0.253 nan 4.420 nan 0.000 0.269 90 P C -2.507 174.774 177.300 -0.032 0.000 1.217 90 P CA -0.627 62.451 63.100 -0.037 0.000 0.783 90 P CB -0.386 31.296 31.700 -0.030 0.000 0.898 91 P HA 0.267 nan 4.420 nan 0.000 0.279 91 P C -1.147 176.133 177.300 -0.032 0.000 1.239 91 P CA 0.137 63.221 63.100 -0.027 0.000 0.789 91 P CB 0.815 32.502 31.700 -0.022 0.000 0.933 92 L N 2.577 123.782 121.223 -0.030 0.000 2.354 92 L HA 0.541 4.881 4.340 0.001 0.000 0.269 92 L C 0.397 177.251 176.870 -0.026 0.000 1.005 92 L CA -1.203 53.617 54.840 -0.033 0.000 0.819 92 L CB 1.945 43.984 42.059 -0.033 0.000 1.311 92 L HN 0.252 nan 8.230 nan 0.000 0.423 93 I N 1.955 122.507 120.570 -0.029 0.000 2.365 93 I HA 0.248 4.419 4.170 0.001 0.000 0.291 93 I C -0.157 175.952 176.117 -0.012 0.000 1.004 93 I CA -0.738 60.549 61.300 -0.022 0.000 1.311 93 I CB 1.762 39.742 38.000 -0.034 0.000 1.401 93 I HN 0.193 nan 8.210 nan 0.000 0.491 94 V N 5.600 125.513 119.914 -0.002 0.000 2.583 94 V HA 0.606 4.727 4.120 0.001 0.000 0.287 94 V C 0.706 176.809 176.094 0.015 0.000 1.051 94 V CA -0.010 62.293 62.300 0.005 0.000 1.010 94 V CB 1.059 32.886 31.823 0.006 0.000 0.988 94 V HN 0.987 nan 8.190 nan 0.000 0.478 95 G N 2.875 111.687 108.800 0.020 0.000 2.766 95 G HA2 0.690 4.650 3.960 0.001 0.000 0.288 95 G HA3 0.690 4.650 3.960 0.001 0.000 0.288 95 G C -1.073 173.846 174.900 0.032 0.000 1.408 95 G CA -0.490 44.630 45.100 0.033 0.000 0.852 95 G HN 0.544 nan 8.290 nan 0.000 0.487 96 T N 0.193 114.770 114.554 0.039 0.000 2.848 96 T HA 0.465 4.815 4.350 0.001 0.000 0.285 96 T C -0.156 174.566 174.700 0.037 0.000 0.995 96 T CA -0.295 61.825 62.100 0.033 0.000 0.970 96 T CB 1.812 70.697 68.868 0.028 0.000 0.976 96 T HN 0.406 nan 8.240 nan 0.000 0.441 97 V N 4.203 124.136 119.914 0.032 0.000 2.521 97 V HA 0.059 4.179 4.120 0.001 0.000 0.286 97 V C 1.239 177.350 176.094 0.028 0.000 1.034 97 V CA 0.262 62.581 62.300 0.032 0.000 1.045 97 V CB 0.966 32.806 31.823 0.028 0.000 0.974 97 V HN 0.844 nan 8.190 nan 0.000 0.480 98 V N 3.343 123.275 119.914 0.030 0.000 2.492 98 V HA 0.138 4.259 4.120 0.001 0.000 0.241 98 V C 0.420 176.525 176.094 0.019 0.000 1.041 98 V CA 1.427 63.740 62.300 0.022 0.000 1.057 98 V CB -0.050 31.786 31.823 0.021 0.000 0.711 98 V HN 1.139 nan 8.190 nan 0.000 0.468 99 D N -1.368 119.045 120.400 0.021 0.000 2.722 99 D HA 0.142 4.782 4.640 0.001 0.000 0.231 99 D C -1.302 175.010 176.300 0.021 0.000 1.218 99 D CA -0.664 53.347 54.000 0.018 0.000 0.753 99 D CB 1.378 42.186 40.800 0.014 0.000 1.471 99 D HN 0.082 nan 8.370 nan 0.000 0.455 100 K N 0.516 120.926 120.400 0.018 0.000 2.237 100 K HA 0.431 4.751 4.320 0.001 0.000 0.270 100 K C 0.311 176.921 176.600 0.016 0.000 1.015 100 K CA -0.599 55.699 56.287 0.019 0.000 0.949 100 K CB 2.183 34.693 32.500 0.016 0.000 0.976 100 K HN 0.229 nan 8.250 nan 0.000 0.472 101 V N 0.920 120.845 119.914 0.017 0.000 3.359 101 V HA 0.158 4.279 4.120 0.001 0.000 0.245 101 V C 0.622 176.724 176.094 0.013 0.000 1.247 101 V CA 0.775 63.084 62.300 0.015 0.000 1.145 101 V CB 1.143 32.977 31.823 0.018 0.000 0.906 101 V HN 0.958 nan 8.190 nan 0.000 0.464 102 G N -0.874 107.934 108.800 0.014 0.000 3.022 102 G HA2 0.471 4.431 3.960 0.001 0.000 0.284 102 G HA3 0.471 4.431 3.960 0.001 0.000 0.284 102 G C -0.203 174.703 174.900 0.011 0.000 1.375 102 G CA -0.124 44.983 45.100 0.011 0.000 0.902 102 G HN 0.039 nan 8.290 nan 0.000 0.538 103 E N -0.475 119.730 120.200 0.009 0.000 2.204 103 E HA 0.023 4.374 4.350 0.001 0.000 0.194 103 E C 1.784 178.391 176.600 0.011 0.000 0.989 103 E CA 0.929 57.334 56.400 0.009 0.000 0.824 103 E CB 0.104 29.807 29.700 0.006 0.000 0.756 103 E HN 0.384 nan 8.360 nan 0.000 0.477 104 R N -0.356 120.151 120.500 0.011 0.000 2.659 104 R HA 0.281 4.621 4.340 0.001 0.000 0.418 104 R C -0.470 175.840 176.300 0.018 0.000 1.076 104 R CA -0.072 56.036 56.100 0.014 0.000 1.093 104 R CB 0.760 31.064 30.300 0.008 0.000 1.400 104 R HN -0.127 nan 8.270 nan 0.000 0.583 105 K N 1.274 121.685 120.400 0.019 0.000 2.427 105 K HA 0.483 4.804 4.320 0.001 0.000 0.252 105 K C -0.914 175.702 176.600 0.028 0.000 0.931 105 K CA -0.789 55.513 56.287 0.024 0.000 0.793 105 K CB 2.973 35.486 32.500 0.022 0.000 1.211 105 K HN -0.086 nan 8.250 nan 0.000 0.426 106 V N -1.309 118.626 119.914 0.035 0.000 3.049 106 V HA 0.557 4.678 4.120 0.001 0.000 0.309 106 V C -0.737 175.387 176.094 0.050 0.000 1.148 106 V CA -1.007 61.315 62.300 0.038 0.000 0.990 106 V CB 1.908 33.754 31.823 0.037 0.000 1.039 106 V HN 0.396 nan 8.190 nan 0.000 0.430 107 V N 3.416 123.358 119.914 0.047 0.000 2.439 107 V HA 0.661 4.781 4.120 0.001 0.000 0.282 107 V C 0.133 176.266 176.094 0.065 0.000 1.039 107 V CA 0.006 62.341 62.300 0.058 0.000 0.913 107 V CB 1.439 33.284 31.823 0.037 0.000 0.983 107 V HN 1.119 nan 8.190 nan 0.000 0.460 108 V N 2.476 122.450 119.914 0.099 0.000 2.680 108 V HA 0.720 4.841 4.120 0.001 0.000 0.309 108 V C -0.528 175.640 176.094 0.124 0.000 1.052 108 V CA -1.362 60.997 62.300 0.097 0.000 0.908 108 V CB 1.791 33.671 31.823 0.095 0.000 1.001 108 V HN 0.775 nan 8.190 nan 0.000 0.431 109 K N 2.991 123.443 120.400 0.087 0.000 2.263 109 K HA 0.488 4.808 4.320 0.001 0.000 0.282 109 K C 0.022 176.683 176.600 0.102 0.000 1.089 109 K CA 0.230 56.566 56.287 0.082 0.000 0.907 109 K CB 0.844 33.371 32.500 0.045 0.000 1.148 109 K HN 0.969 nan 8.250 nan 0.000 0.470 110 S N 2.678 118.475 115.700 0.163 0.000 2.564 110 S HA 0.038 4.509 4.470 0.001 0.000 0.278 110 S C 0.999 175.656 174.600 0.095 0.000 1.333 110 S CA -0.008 58.277 58.200 0.141 0.000 1.048 110 S CB 0.426 63.761 63.200 0.225 0.000 0.900 110 S HN 0.770 nan 8.310 nan 0.000 0.505 111 S N 2.661 118.397 115.700 0.061 0.000 2.547 111 S HA -0.093 4.377 4.470 0.001 0.000 0.235 111 S C 1.527 176.156 174.600 0.048 0.000 0.980 111 S CA 1.093 59.319 58.200 0.044 0.000 0.941 111 S CB -0.942 62.275 63.200 0.028 0.000 0.763 111 S HN 0.907 nan 8.310 nan 0.000 0.532 112 T N -2.979 111.615 114.554 0.066 0.000 3.160 112 T HA 0.524 4.875 4.350 0.001 0.000 0.257 112 T C 1.532 176.281 174.700 0.080 0.000 1.147 112 T CA 0.710 62.851 62.100 0.068 0.000 1.064 112 T CB -0.167 68.748 68.868 0.078 0.000 0.949 112 T HN 0.920 nan 8.240 nan 0.000 0.526 113 G N 1.931 110.781 108.800 0.083 0.000 2.882 113 G HA2 -0.084 3.877 3.960 0.001 0.000 0.198 113 G HA3 -0.084 3.877 3.960 0.001 0.000 0.198 113 G C -2.366 172.561 174.900 0.044 0.000 1.977 113 G CA -0.302 44.833 45.100 0.058 0.000 1.541 113 G HN 0.661 nan 8.290 nan 0.000 0.567 114 P HA 0.531 nan 4.420 nan 0.000 0.274 114 P C -0.431 176.767 177.300 -0.170 0.000 1.237 114 P CA 0.251 63.276 63.100 -0.125 0.000 0.793 114 P CB 1.508 33.054 31.700 -0.257 0.000 0.977 115 S N 0.431 115.932 115.700 -0.332 0.000 2.578 115 S HA 0.683 5.154 4.470 0.001 0.000 0.283 115 S C -0.541 173.771 174.600 -0.479 0.000 1.195 115 S CA -0.132 57.947 58.200 -0.202 0.000 1.050 115 S CB -0.021 63.117 63.200 -0.103 0.000 1.012 115 S HN 0.295 nan 8.310 nan 0.000 0.511 116 F N 0.907 120.860 119.950 0.005 0.000 2.626 116 F HA 0.518 5.045 4.527 -0.000 0.000 0.311 116 F C -0.669 175.134 175.800 0.006 0.000 1.088 116 F CA -1.052 56.951 58.000 0.005 0.000 0.949 116 F CB 1.130 40.133 39.000 0.006 0.000 1.322 116 F HN 0.303 nan 8.300 nan 0.000 0.461 117 L N 4.072 125.417 121.223 0.203 0.000 2.257 117 L HA 0.804 5.144 4.340 0.001 0.000 0.290 117 L C -0.671 176.270 176.870 0.119 0.000 1.044 117 L CA -0.532 54.379 54.840 0.118 0.000 0.810 117 L CB 0.681 42.784 42.059 0.074 0.000 1.193 117 L HN 0.486 nan 8.230 nan 0.000 0.425 118 V N 2.164 122.130 119.914 0.087 0.000 3.102 118 V HA 0.685 4.806 4.120 0.001 0.000 0.312 118 V C -0.373 175.744 176.094 0.038 0.000 1.135 118 V CA -1.034 61.298 62.300 0.054 0.000 1.022 118 V CB 1.987 33.830 31.823 0.034 0.000 1.056 118 V HN 0.730 nan 8.190 nan 0.000 0.436 119 N N 0.742 119.457 118.700 0.025 0.000 2.530 119 N HA 0.483 5.224 4.740 0.001 0.000 0.277 119 N C -0.694 174.834 175.510 0.029 0.000 1.168 119 N CA -0.189 52.873 53.050 0.021 0.000 0.979 119 N CB 1.859 40.352 38.487 0.011 0.000 1.141 119 N HN 0.664 nan 8.380 nan 0.000 0.459 120 V N 1.928 121.861 119.914 0.031 0.000 2.385 120 V HA 0.110 4.230 4.120 0.001 0.000 0.269 120 V C 0.869 176.994 176.094 0.051 0.000 1.043 120 V CA -0.691 61.636 62.300 0.045 0.000 0.906 120 V CB 0.661 32.509 31.823 0.040 0.000 0.995 120 V HN 0.759 nan 8.190 nan 0.000 0.467 121 S N 3.449 119.205 115.700 0.094 0.000 2.589 121 S HA 0.063 4.533 4.470 0.001 0.000 0.265 121 S C 1.178 175.840 174.600 0.104 0.000 1.342 121 S CA 0.358 58.627 58.200 0.114 0.000 1.005 121 S CB 0.084 63.480 63.200 0.328 0.000 0.909 121 S HN 0.983 nan 8.310 nan 0.000 0.555 122 H N -0.359 118.587 119.070 -0.207 0.000 2.563 122 H HA 0.121 4.678 4.556 0.001 0.000 0.272 122 H C 0.388 175.524 175.328 -0.320 0.000 1.005 122 H CA 0.261 56.138 56.048 -0.286 0.000 1.171 122 H CB -0.496 29.045 29.762 -0.369 0.000 1.351 122 H HN 0.618 nan 8.280 nan 0.000 0.602 123 F N 1.375 121.477 119.950 0.253 0.000 2.811 123 F HA 0.209 4.737 4.527 0.001 0.000 0.301 123 F C 0.173 175.992 175.800 0.031 0.000 1.151 123 F CA -0.299 57.740 58.000 0.066 0.000 1.412 123 F CB 0.566 39.625 39.000 0.099 0.000 1.113 123 F HN 0.021 nan 8.300 nan 0.000 0.579 124 V N 0.353 120.364 119.914 0.161 0.000 2.656 124 V HA 0.225 4.346 4.120 0.001 0.000 0.307 124 V C -0.525 175.601 176.094 0.053 0.000 1.051 124 V CA -1.214 61.148 62.300 0.103 0.000 0.893 124 V CB 2.007 33.893 31.823 0.105 0.000 0.999 124 V HN 0.035 nan 8.190 nan 0.000 0.426 125 N N 5.012 123.735 118.700 0.037 0.000 2.420 125 N HA 0.277 5.017 4.740 0.001 0.000 0.249 125 N C -1.916 173.608 175.510 0.023 0.000 1.033 125 N CA -1.740 51.323 53.050 0.021 0.000 0.944 125 N CB 2.184 40.679 38.487 0.014 0.000 1.113 125 N HN 0.258 nan 8.380 nan 0.000 0.502 126 P HA -0.146 nan 4.420 nan 0.000 0.217 126 P C 0.441 177.752 177.300 0.017 0.000 1.148 126 P CA 1.149 64.261 63.100 0.020 0.000 0.834 126 P CB 0.378 32.088 31.700 0.016 0.000 0.783 127 D N -0.594 119.814 120.400 0.013 0.000 2.178 127 D HA -0.132 4.508 4.640 0.001 0.000 0.201 127 D C 0.860 177.167 176.300 0.013 0.000 0.980 127 D CA 1.190 55.196 54.000 0.011 0.000 0.842 127 D CB -0.676 40.129 40.800 0.008 0.000 0.948 127 D HN 0.298 nan 8.370 nan 0.000 0.472 128 D N -0.234 120.175 120.400 0.016 0.000 2.336 128 D HA 0.037 4.677 4.640 0.001 0.000 0.229 128 D C 0.306 176.617 176.300 0.019 0.000 1.061 128 D CA 0.147 54.157 54.000 0.017 0.000 0.875 128 D CB -0.005 40.806 40.800 0.020 0.000 0.904 128 D HN 0.194 nan 8.370 nan 0.000 0.525 129 L N 1.075 122.310 121.223 0.020 0.000 2.475 129 L HA 0.519 4.860 4.340 0.001 0.000 0.253 129 L C 0.127 177.008 176.870 0.019 0.000 1.137 129 L CA -0.726 54.127 54.840 0.022 0.000 1.058 129 L CB 0.357 42.431 42.059 0.025 0.000 1.382 129 L HN -0.058 nan 8.230 nan 0.000 0.416 130 A N 3.224 126.053 122.820 0.017 0.000 2.282 130 A HA 0.806 5.126 4.320 0.001 0.000 0.319 130 A C -2.385 175.208 177.584 0.015 0.000 1.121 130 A CA -1.647 50.398 52.037 0.014 0.000 0.836 130 A CB 0.463 19.471 19.000 0.012 0.000 1.146 130 A HN 0.237 nan 8.150 nan 0.000 0.494 131 P HA 0.207 nan 4.420 nan 0.000 0.264 131 P C 0.844 178.152 177.300 0.014 0.000 1.193 131 P CA 1.663 64.772 63.100 0.015 0.000 0.763 131 P CB 0.829 32.536 31.700 0.012 0.000 0.810 132 G N 2.012 110.821 108.800 0.016 0.000 2.259 132 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 132 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 132 G C 0.283 175.193 174.900 0.015 0.000 1.001 132 G CA -0.070 45.038 45.100 0.014 0.000 0.627 132 G HN 0.659 nan 8.290 nan 0.000 0.501 133 K N 1.954 122.364 120.400 0.017 0.000 2.451 133 K HA 0.416 4.736 4.320 0.001 0.000 0.280 133 K C 0.705 177.316 176.600 0.019 0.000 1.020 133 K CA -0.093 56.205 56.287 0.017 0.000 1.008 133 K CB 0.310 32.822 32.500 0.018 0.000 0.917 133 K HN 0.188 nan 8.250 nan 0.000 0.478 134 R N 2.750 123.260 120.500 0.017 0.000 2.357 134 R HA 0.314 4.654 4.340 0.001 0.000 0.296 134 R C -0.474 175.837 176.300 0.018 0.000 1.052 134 R CA -0.585 55.525 56.100 0.017 0.000 0.988 134 R CB 0.582 30.890 30.300 0.013 0.000 1.025 134 R HN 0.531 nan 8.270 nan 0.000 0.469 135 V N -1.356 118.569 119.914 0.019 0.000 3.130 135 V HA 0.579 4.699 4.120 0.001 0.000 0.310 135 V C -0.382 175.720 176.094 0.012 0.000 1.158 135 V CA -1.132 61.179 62.300 0.019 0.000 1.029 135 V CB 2.285 34.123 31.823 0.026 0.000 1.057 135 V HN 0.710 nan 8.190 nan 0.000 0.436 136 C N 2.779 122.085 119.300 0.009 0.000 2.295 136 C HA 0.765 5.225 4.460 0.001 0.000 0.331 136 C C 0.005 174.992 174.990 -0.005 0.000 1.280 136 C CA -0.518 58.498 59.018 -0.003 0.000 1.746 136 C CB -0.205 27.529 27.740 -0.010 0.000 2.328 136 C HN 0.785 nan 8.230 nan 0.000 0.521 137 L N 3.872 125.084 121.223 -0.018 0.000 2.329 137 L HA 0.453 4.793 4.340 0.001 0.000 0.279 137 L C 0.444 177.286 176.870 -0.046 0.000 1.014 137 L CA -0.361 54.460 54.840 -0.031 0.000 0.814 137 L CB 0.679 42.709 42.059 -0.048 0.000 1.257 137 L HN 0.701 nan 8.230 nan 0.000 0.424 138 N N 2.782 121.454 118.700 -0.047 0.000 2.412 138 N HA -0.072 4.668 4.740 0.001 0.000 0.254 138 N C 1.001 176.468 175.510 -0.072 0.000 1.232 138 N CA 0.052 53.070 53.050 -0.052 0.000 0.880 138 N CB 1.173 39.635 38.487 -0.042 0.000 1.076 138 N HN 0.846 nan 8.380 nan 0.000 0.458 139 Q N 2.760 122.523 119.800 -0.063 0.000 2.234 139 Q HA -0.219 4.121 4.340 0.001 0.000 0.206 139 Q C 0.886 176.839 176.000 -0.080 0.000 0.980 139 Q CA 1.449 57.212 55.803 -0.068 0.000 0.869 139 Q CB -0.053 28.656 28.738 -0.048 0.000 0.912 139 Q HN 0.718 nan 8.270 nan 0.000 0.436 140 Q N 0.441 120.199 119.800 -0.070 0.000 2.259 140 Q HA -0.004 4.336 4.340 0.001 0.000 0.201 140 Q C 1.485 177.432 176.000 -0.089 0.000 0.938 140 Q CA 1.616 57.378 55.803 -0.068 0.000 0.872 140 Q CB 0.628 29.339 28.738 -0.045 0.000 0.971 140 Q HN 0.646 nan 8.270 nan 0.000 0.494 141 T N -3.133 111.366 114.554 -0.092 0.000 3.004 141 T HA 0.283 4.634 4.350 0.001 0.000 0.266 141 T C 0.854 175.470 174.700 -0.139 0.000 0.986 141 T CA -0.318 61.723 62.100 -0.098 0.000 0.902 141 T CB 0.304 69.141 68.868 -0.052 0.000 1.118 141 T HN 0.222 nan 8.240 nan 0.000 0.522 142 L N 0.827 121.957 121.223 -0.155 0.000 4.625 142 L HA -0.183 4.158 4.340 0.001 0.000 0.428 142 L C 0.727 177.550 176.870 -0.079 0.000 1.129 142 L CA 0.540 55.280 54.840 -0.165 0.000 0.978 142 L CB -2.853 39.011 42.059 -0.326 0.000 2.043 142 L HN 0.520 nan 8.230 nan 0.000 0.847 143 T N 0.503 115.029 114.554 -0.046 0.000 2.928 143 T HA 0.293 4.644 4.350 0.001 0.000 0.305 143 T C 0.563 175.271 174.700 0.014 0.000 1.035 143 T CA -0.185 61.912 62.100 -0.004 0.000 1.145 143 T CB 0.655 69.530 68.868 0.013 0.000 0.963 143 T HN 0.111 nan 8.240 nan 0.000 0.545 144 V N 7.561 127.495 119.914 0.034 0.000 2.421 144 V HA 0.078 4.199 4.120 0.001 0.000 0.271 144 V C 1.411 177.555 176.094 0.084 0.000 1.031 144 V CA 0.346 62.674 62.300 0.046 0.000 1.032 144 V CB 0.511 32.365 31.823 0.050 0.000 1.009 144 V HN 0.885 nan 8.190 nan 0.000 0.477 145 V N 0.150 120.102 119.914 0.064 0.000 3.643 145 V HA 0.491 4.611 4.120 0.001 0.000 0.280 145 V C 0.370 176.508 176.094 0.072 0.000 1.351 145 V CA 0.396 62.747 62.300 0.086 0.000 1.073 145 V CB 0.265 32.080 31.823 -0.013 0.000 0.863 145 V HN 0.799 nan 8.190 nan 0.000 0.436 146 D N -1.194 119.237 120.400 0.053 0.000 2.742 146 D HA 0.409 5.050 4.640 0.001 0.000 0.262 146 D C -1.627 174.693 176.300 0.034 0.000 1.240 146 D CA -0.126 53.901 54.000 0.044 0.000 0.752 146 D CB 2.845 43.652 40.800 0.011 0.000 1.290 146 D HN -0.028 nan 8.370 nan 0.000 0.420 147 V N 1.669 121.602 119.914 0.032 0.000 2.630 147 V HA 0.511 4.631 4.120 0.001 0.000 0.305 147 V C 0.430 176.534 176.094 0.016 0.000 1.046 147 V CA -0.728 61.587 62.300 0.025 0.000 0.934 147 V CB 1.748 33.587 31.823 0.027 0.000 1.003 147 V HN 0.393 nan 8.190 nan 0.000 0.451 148 L N 5.051 126.282 121.223 0.013 0.000 2.357 148 L HA 0.437 4.777 4.340 0.001 0.000 0.273 148 L C -1.888 174.987 176.870 0.008 0.000 1.080 148 L CA -1.622 53.224 54.840 0.008 0.000 0.803 148 L CB 1.764 43.827 42.059 0.007 0.000 1.174 148 L HN 0.490 nan 8.230 nan 0.000 0.443 149 P HA 0.110 nan 4.420 nan 0.000 0.269 149 P C -0.665 176.639 177.300 0.005 0.000 1.252 149 P CA -0.047 63.056 63.100 0.005 0.000 0.780 149 P CB 0.549 32.251 31.700 0.003 0.000 0.829 150 E N 0.000 120.204 120.200 0.006 0.000 2.725 150 E HA 0.000 4.350 4.350 0.001 0.000 0.291 150 E CA 0.000 56.404 56.400 0.006 0.000 0.976 150 E CB 0.000 29.704 29.700 0.007 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440