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_J 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 0.000 176.601 176.600 0.001 0.000 0.000 75 K CA 0.000 56.288 56.287 0.002 0.000 0.000 75 K CB 0.000 32.502 32.500 0.004 0.000 0.000 76 E N 1.995 122.194 120.200 -0.001 0.000 2.086 76 E HA -0.287 4.063 4.350 -0.000 0.000 0.200 76 E C 1.672 178.269 176.600 -0.005 0.000 1.012 76 E CA 1.650 58.047 56.400 -0.004 0.000 0.812 76 E CB 0.093 29.789 29.700 -0.007 0.000 0.743 76 E HN 0.353 nan 8.360 nan 0.000 0.453 77 N N 0.177 118.874 118.700 -0.005 0.000 2.104 77 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 77 N C 1.497 177.008 175.510 0.003 0.000 1.024 77 N CA 1.566 54.613 53.050 -0.005 0.000 0.853 77 N CB 0.054 38.539 38.487 -0.004 0.000 1.008 77 N HN 0.176 nan 8.380 nan 0.000 0.424 78 E N 0.409 120.614 120.200 0.008 0.000 2.158 78 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 78 E C 2.044 178.654 176.600 0.017 0.000 0.982 78 E CA 0.406 56.816 56.400 0.015 0.000 0.823 78 E CB 0.004 29.712 29.700 0.014 0.000 0.766 78 E HN 0.418 nan 8.360 nan 0.000 0.468 79 I N 0.391 120.967 120.570 0.010 0.000 2.315 79 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 79 I C 1.935 178.059 176.117 0.012 0.000 1.117 79 I CA 0.893 62.200 61.300 0.011 0.000 1.404 79 I CB -0.142 37.861 38.000 0.005 0.000 1.071 79 I HN 0.118 nan 8.210 nan 0.000 0.419 80 L N 0.072 121.298 121.223 0.005 0.000 2.027 80 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 80 L C 2.724 179.603 176.870 0.015 0.000 1.074 80 L CA 1.324 56.163 54.840 -0.001 0.000 0.745 80 L CB -0.561 41.485 42.059 -0.022 0.000 0.898 80 L HN 0.132 nan 8.230 nan 0.000 0.433 81 R N -0.274 120.242 120.500 0.026 0.000 2.120 81 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 81 R C 2.396 178.751 176.300 0.092 0.000 1.123 81 R CA 1.294 57.434 56.100 0.067 0.000 0.975 81 R CB -0.320 30.021 30.300 0.068 0.000 0.866 81 R HN 0.297 nan 8.270 nan 0.000 0.446 82 R N 0.899 121.435 120.500 0.060 0.000 2.075 82 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 82 R C 1.964 178.300 176.300 0.060 0.000 1.126 82 R CA 1.628 57.761 56.100 0.054 0.000 0.963 82 R CB -0.032 30.288 30.300 0.034 0.000 0.858 82 R HN -0.004 nan 8.270 nan 0.000 0.435 83 E N 0.762 120.993 120.200 0.051 0.000 2.110 83 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 83 E C 1.936 178.585 176.600 0.082 0.000 0.988 83 E CA 1.285 57.714 56.400 0.049 0.000 0.804 83 E CB -0.198 29.520 29.700 0.029 0.000 0.745 83 E HN 0.424 nan 8.360 nan 0.000 0.458 84 L N 0.459 121.752 121.223 0.115 0.000 2.093 84 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 84 L C 1.961 179.016 176.870 0.309 0.000 1.085 84 L CA 1.285 56.252 54.840 0.212 0.000 0.755 84 L CB -0.473 41.713 42.059 0.212 0.000 0.904 84 L HN 0.126 nan 8.230 nan 0.000 0.435 85 D N -0.322 120.216 120.400 0.230 0.000 2.097 85 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 85 D C 1.590 177.919 176.300 0.048 0.000 0.989 85 D CA 0.673 54.742 54.000 0.114 0.000 0.827 85 D CB -0.153 40.687 40.800 0.066 0.000 0.966 85 D HN 0.074 nan 8.370 nan 0.000 0.456 89 V N 2.722 122.603 119.914 -0.056 0.000 2.567 89 V HA 0.405 4.525 4.120 -0.000 0.000 0.289 89 V C -1.835 174.236 176.094 -0.038 0.000 1.049 89 V CA -1.814 60.455 62.300 -0.051 0.000 0.969 89 V CB 1.467 33.269 31.823 -0.035 0.000 0.995 89 V HN 0.066 nan 8.190 nan 0.000 0.471 90 P HA 0.156 nan 4.420 nan 0.000 0.269 90 P C -2.452 174.835 177.300 -0.022 0.000 1.217 90 P CA -0.592 62.490 63.100 -0.029 0.000 0.783 90 P CB -0.219 31.463 31.700 -0.029 0.000 0.898 91 P HA 0.268 nan 4.420 nan 0.000 0.278 91 P C -1.102 176.185 177.300 -0.022 0.000 1.238 91 P CA 0.098 63.187 63.100 -0.019 0.000 0.794 91 P CB 0.844 32.535 31.700 -0.016 0.000 0.955 92 L N 2.296 123.505 121.223 -0.023 0.000 2.354 92 L HA 0.523 4.863 4.340 -0.000 0.000 0.269 92 L C 0.506 177.363 176.870 -0.021 0.000 1.005 92 L CA -1.223 53.603 54.840 -0.024 0.000 0.819 92 L CB 1.879 43.923 42.059 -0.026 0.000 1.311 92 L HN 0.257 nan 8.230 nan 0.000 0.423 93 I N 1.965 122.520 120.570 -0.025 0.000 2.428 93 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 93 I C -0.161 175.947 176.117 -0.014 0.000 1.019 93 I CA -0.624 60.663 61.300 -0.021 0.000 1.351 93 I CB 1.746 39.725 38.000 -0.035 0.000 1.412 93 I HN 0.199 nan 8.210 nan 0.000 0.513 94 V N 5.429 125.340 119.914 -0.005 0.000 2.498 94 V HA 0.612 4.732 4.120 -0.000 0.000 0.279 94 V C 0.644 176.744 176.094 0.010 0.000 1.048 94 V CA -0.106 62.194 62.300 0.001 0.000 0.967 94 V CB 1.076 32.900 31.823 0.002 0.000 0.988 94 V HN 0.974 nan 8.190 nan 0.000 0.473 95 G N 2.853 111.661 108.800 0.014 0.000 2.798 95 G HA2 0.696 4.656 3.960 -0.000 0.000 0.286 95 G HA3 0.696 4.656 3.960 -0.000 0.000 0.286 95 G C -1.030 173.885 174.900 0.026 0.000 1.389 95 G CA -0.514 44.602 45.100 0.027 0.000 0.894 95 G HN 0.537 nan 8.290 nan 0.000 0.488 96 T N 0.298 114.873 114.554 0.034 0.000 2.848 96 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 96 T C -0.077 174.643 174.700 0.033 0.000 0.995 96 T CA -0.301 61.816 62.100 0.028 0.000 0.970 96 T CB 1.769 70.652 68.868 0.025 0.000 0.976 96 T HN 0.395 nan 8.240 nan 0.000 0.441 97 V N 4.262 124.192 119.914 0.028 0.000 2.585 97 V HA 0.055 4.175 4.120 -0.000 0.000 0.296 97 V C 1.232 177.341 176.094 0.026 0.000 1.035 97 V CA 0.265 62.582 62.300 0.029 0.000 1.084 97 V CB 0.955 32.792 31.823 0.023 0.000 0.953 97 V HN 0.842 nan 8.190 nan 0.000 0.483 98 V N 2.974 122.905 119.914 0.028 0.000 2.436 98 V HA 0.198 4.318 4.120 -0.000 0.000 0.240 98 V C 0.443 176.548 176.094 0.018 0.000 1.040 98 V CA 1.163 63.476 62.300 0.022 0.000 1.052 98 V CB 0.037 31.873 31.823 0.022 0.000 0.707 98 V HN 0.959 nan 8.190 nan 0.000 0.469 99 D N -1.111 119.301 120.400 0.021 0.000 2.663 99 D HA 0.293 4.933 4.640 -0.000 0.000 0.233 99 D C -1.288 175.024 176.300 0.020 0.000 1.240 99 D CA -0.520 53.490 54.000 0.017 0.000 0.774 99 D CB 2.124 42.932 40.800 0.014 0.000 1.443 99 D HN 0.140 nan 8.370 nan 0.000 0.441 100 K N 0.429 120.840 120.400 0.017 0.000 2.174 100 K HA 0.411 4.731 4.320 -0.000 0.000 0.275 100 K C 0.943 177.553 176.600 0.016 0.000 1.015 100 K CA -0.535 55.763 56.287 0.018 0.000 0.933 100 K CB 1.986 34.496 32.500 0.016 0.000 1.025 100 K HN 0.216 nan 8.250 nan 0.000 0.463 101 V N -1.812 118.112 119.914 0.017 0.000 3.485 101 V HA 0.370 4.490 4.120 -0.000 0.000 0.280 101 V C 0.472 176.573 176.094 0.013 0.000 1.495 101 V CA 0.243 62.551 62.300 0.014 0.000 1.018 101 V CB 0.564 32.396 31.823 0.016 0.000 0.818 101 V HN 0.793 nan 8.190 nan 0.000 0.436 102 G N 0.141 108.950 108.800 0.014 0.000 2.749 102 G HA2 0.468 4.428 3.960 -0.000 0.000 0.300 102 G HA3 0.468 4.428 3.960 -0.000 0.000 0.300 102 G C 0.053 174.959 174.900 0.011 0.000 1.352 102 G CA 0.394 45.501 45.100 0.011 0.000 0.789 102 G HN 0.039 nan 8.290 nan 0.000 0.509 103 E N 0.080 120.285 120.200 0.009 0.000 2.033 103 E HA -0.146 4.204 4.350 -0.000 0.000 0.199 103 E C 1.346 177.953 176.600 0.011 0.000 1.011 103 E CA 1.640 58.045 56.400 0.009 0.000 0.815 103 E CB -0.023 29.680 29.700 0.006 0.000 0.755 103 E HN 0.419 nan 8.360 nan 0.000 0.451 104 R N -0.208 120.299 120.500 0.012 0.000 2.772 104 R HA 0.365 4.705 4.340 -0.000 0.000 0.358 104 R C -0.617 175.694 176.300 0.019 0.000 1.143 104 R CA -0.215 55.895 56.100 0.016 0.000 1.153 104 R CB 0.871 31.179 30.300 0.014 0.000 1.329 104 R HN -0.091 nan 8.270 nan 0.000 0.615 105 K N 1.301 121.713 120.400 0.020 0.000 2.427 105 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 105 K C -0.763 175.853 176.600 0.027 0.000 0.931 105 K CA -0.803 55.499 56.287 0.025 0.000 0.793 105 K CB 2.949 35.463 32.500 0.023 0.000 1.211 105 K HN 0.008 nan 8.250 nan 0.000 0.426 106 V N -1.248 118.686 119.914 0.034 0.000 3.114 106 V HA 0.591 4.711 4.120 -0.000 0.000 0.308 106 V C -0.920 175.203 176.094 0.048 0.000 1.168 106 V CA -0.986 61.336 62.300 0.036 0.000 1.015 106 V CB 1.916 33.760 31.823 0.034 0.000 1.050 106 V HN 0.382 nan 8.190 nan 0.000 0.433 107 V N 3.185 123.127 119.914 0.046 0.000 2.394 107 V HA 0.691 4.810 4.120 -0.000 0.000 0.282 107 V C 0.093 176.226 176.094 0.064 0.000 1.031 107 V CA -0.044 62.291 62.300 0.058 0.000 0.881 107 V CB 1.381 33.227 31.823 0.039 0.000 0.982 107 V HN 1.169 nan 8.190 nan 0.000 0.451 108 V N 2.337 122.308 119.914 0.095 0.000 2.735 108 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 108 V C -0.484 175.684 176.094 0.123 0.000 1.061 108 V CA -1.175 61.180 62.300 0.091 0.000 0.913 108 V CB 1.733 33.606 31.823 0.083 0.000 1.005 108 V HN 0.812 nan 8.190 nan 0.000 0.428 109 K N 3.111 123.564 120.400 0.088 0.000 2.267 109 K HA 0.473 4.793 4.320 -0.000 0.000 0.282 109 K C 0.211 176.874 176.600 0.105 0.000 1.078 109 K CA -0.046 56.295 56.287 0.090 0.000 0.903 109 K CB 1.043 33.572 32.500 0.049 0.000 1.111 109 K HN 1.009 nan 8.250 nan 0.000 0.475 110 S N 2.419 118.221 115.700 0.169 0.000 2.564 110 S HA -0.010 4.460 4.470 -0.000 0.000 0.278 110 S C 1.241 175.898 174.600 0.095 0.000 1.333 110 S CA -0.097 58.186 58.200 0.138 0.000 1.048 110 S CB 0.876 64.199 63.200 0.205 0.000 0.900 110 S HN 0.751 nan 8.310 nan 0.000 0.505 111 S N 2.569 118.305 115.700 0.059 0.000 2.507 111 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 111 S C 1.687 176.316 174.600 0.049 0.000 0.988 111 S CA 1.210 59.436 58.200 0.043 0.000 0.944 111 S CB -1.153 62.063 63.200 0.027 0.000 0.762 111 S HN 0.957 nan 8.310 nan 0.000 0.526 112 T N -2.729 111.865 114.554 0.067 0.000 3.113 112 T HA 0.473 4.823 4.350 -0.000 0.000 0.263 112 T C 1.535 176.286 174.700 0.086 0.000 1.143 112 T CA 0.966 63.110 62.100 0.073 0.000 1.090 112 T CB -0.292 68.626 68.868 0.084 0.000 0.922 112 T HN 0.935 nan 8.240 nan 0.000 0.521 113 G N 1.893 110.748 108.800 0.090 0.000 2.793 113 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.197 113 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.197 113 G C -2.253 172.677 174.900 0.049 0.000 2.112 113 G CA -0.271 44.866 45.100 0.063 0.000 1.556 113 G HN 0.681 nan 8.290 nan 0.000 0.534 114 P HA 0.576 nan 4.420 nan 0.000 0.275 114 P C -0.494 176.745 177.300 -0.102 0.000 1.266 114 P CA 0.159 63.192 63.100 -0.111 0.000 0.793 114 P CB 1.344 32.863 31.700 -0.301 0.000 1.074 115 S N -0.476 115.067 115.700 -0.261 0.000 2.549 115 S HA 0.685 5.155 4.470 -0.000 0.000 0.297 115 S C -0.649 173.751 174.600 -0.334 0.000 1.115 115 S CA -0.169 57.958 58.200 -0.122 0.000 1.059 115 S CB 0.139 63.295 63.200 -0.073 0.000 1.046 115 S HN 0.298 nan 8.310 nan 0.000 0.506 116 F N 1.055 121.008 119.950 0.006 0.000 2.601 116 F HA 0.499 5.027 4.527 0.000 0.000 0.309 116 F C -0.637 175.168 175.800 0.008 0.000 1.089 116 F CA -0.999 57.005 58.000 0.007 0.000 0.940 116 F CB 1.237 40.242 39.000 0.008 0.000 1.273 116 F HN 0.318 nan 8.300 nan 0.000 0.450 117 L N 4.636 125.983 121.223 0.207 0.000 2.260 117 L HA 0.784 5.124 4.340 -0.000 0.000 0.289 117 L C -0.637 176.306 176.870 0.122 0.000 1.057 117 L CA -0.464 54.449 54.840 0.121 0.000 0.811 117 L CB 0.609 42.713 42.059 0.076 0.000 1.184 117 L HN 0.470 nan 8.230 nan 0.000 0.429 118 V N 2.298 122.265 119.914 0.088 0.000 3.074 118 V HA 0.698 4.818 4.120 -0.000 0.000 0.314 118 V C -0.393 175.724 176.094 0.039 0.000 1.117 118 V CA -1.027 61.306 62.300 0.055 0.000 1.014 118 V CB 2.003 33.845 31.823 0.032 0.000 1.057 118 V HN 0.742 nan 8.190 nan 0.000 0.438 119 N N 0.692 119.409 118.700 0.028 0.000 2.524 119 N HA 0.543 5.283 4.740 -0.000 0.000 0.283 119 N C -0.768 174.760 175.510 0.030 0.000 1.142 119 N CA -0.225 52.840 53.050 0.025 0.000 0.984 119 N CB 1.841 40.339 38.487 0.018 0.000 1.155 119 N HN 0.665 nan 8.380 nan 0.000 0.467 120 V N 1.716 121.648 119.914 0.031 0.000 2.350 120 V HA 0.159 4.279 4.120 -0.000 0.000 0.276 120 V C 0.740 176.860 176.094 0.044 0.000 1.028 120 V CA -0.742 61.581 62.300 0.038 0.000 0.860 120 V CB 0.838 32.681 31.823 0.032 0.000 0.990 120 V HN 0.785 nan 8.190 nan 0.000 0.453 121 S N 4.215 119.955 115.700 0.066 0.000 2.589 121 S HA 0.033 4.503 4.470 -0.000 0.000 0.265 121 S C 1.380 176.005 174.600 0.043 0.000 1.342 121 S CA 0.249 58.495 58.200 0.076 0.000 1.005 121 S CB 0.367 63.655 63.200 0.147 0.000 0.909 121 S HN 0.923 nan 8.310 nan 0.000 0.555 122 H N 0.822 119.775 119.070 -0.195 0.000 2.521 122 H HA -0.040 4.516 4.556 -0.000 0.000 0.286 122 H C 1.045 176.300 175.328 -0.121 0.000 1.034 122 H CA 0.988 56.927 56.048 -0.182 0.000 1.278 122 H CB -0.730 28.876 29.762 -0.260 0.000 1.386 122 H HN 0.618 nan 8.280 nan 0.000 0.567 123 F N 1.375 120.986 119.950 -0.564 0.000 2.365 123 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 123 F C 1.078 176.760 175.800 -0.196 0.000 1.090 123 F CA 0.206 57.932 58.000 -0.457 0.000 1.408 123 F CB -0.083 38.737 39.000 -0.300 0.000 1.060 123 F HN -0.051 nan 8.300 nan 0.000 0.534 124 V N 0.537 120.480 119.914 0.050 0.000 2.435 124 V HA 0.199 4.319 4.120 -0.000 0.000 0.290 124 V C -0.218 175.888 176.094 0.020 0.000 1.030 124 V CA -1.225 61.099 62.300 0.040 0.000 0.881 124 V CB 1.542 33.394 31.823 0.048 0.000 0.983 124 V HN 0.039 nan 8.190 nan 0.000 0.445 125 N N 7.215 125.926 118.700 0.017 0.000 2.401 125 N HA 0.250 4.990 4.740 -0.000 0.000 0.255 125 N C -1.072 174.447 175.510 0.015 0.000 1.110 125 N CA -1.652 51.406 53.050 0.014 0.000 0.949 125 N CB 1.339 39.833 38.487 0.012 0.000 1.110 125 N HN 0.324 nan 8.380 nan 0.000 0.490 126 P HA -0.169 nan 4.420 nan 0.000 0.221 126 P C 0.462 177.770 177.300 0.013 0.000 1.145 126 P CA 0.963 64.073 63.100 0.016 0.000 0.795 126 P CB 0.355 32.065 31.700 0.016 0.000 0.775 127 D N 0.176 120.583 120.400 0.012 0.000 2.264 127 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 127 D C 0.901 177.206 176.300 0.009 0.000 0.966 127 D CA 0.813 54.819 54.000 0.010 0.000 0.864 127 D CB -0.125 40.680 40.800 0.009 0.000 0.933 127 D HN 0.103 nan 8.370 nan 0.000 0.499 128 D N -0.076 120.330 120.400 0.010 0.000 2.349 128 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 128 D C 0.542 176.848 176.300 0.010 0.000 1.029 128 D CA 0.089 54.094 54.000 0.009 0.000 0.879 128 D CB 0.772 41.577 40.800 0.009 0.000 0.906 128 D HN 0.308 nan 8.370 nan 0.000 0.528 129 L N 0.681 121.911 121.223 0.012 0.000 2.307 129 L HA 0.635 4.975 4.340 -0.000 0.000 0.282 129 L C 0.033 176.911 176.870 0.013 0.000 1.051 129 L CA -0.565 54.284 54.840 0.014 0.000 0.804 129 L CB 1.653 43.722 42.059 0.017 0.000 1.197 129 L HN -0.152 nan 8.230 nan 0.000 0.431 130 A N 4.148 126.975 122.820 0.013 0.000 2.594 130 A HA 0.651 4.971 4.320 -0.000 0.000 0.296 130 A C -2.830 174.761 177.584 0.012 0.000 1.056 130 A CA -1.069 50.975 52.037 0.011 0.000 0.693 130 A CB 1.471 20.477 19.000 0.009 0.000 1.278 130 A HN 0.419 nan 8.150 nan 0.000 0.408 131 P HA 0.253 nan 4.420 nan 0.000 0.261 131 P C 1.079 178.386 177.300 0.011 0.000 1.173 131 P CA 2.082 65.190 63.100 0.012 0.000 0.760 131 P CB 0.695 32.401 31.700 0.011 0.000 0.783 132 G N 1.979 110.787 108.800 0.013 0.000 2.284 132 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.230 132 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.230 132 G C 0.321 175.227 174.900 0.011 0.000 1.021 132 G CA 0.159 45.265 45.100 0.011 0.000 0.619 132 G HN 0.701 nan 8.290 nan 0.000 0.510 133 K N 1.992 122.399 120.400 0.012 0.000 2.484 133 K HA 0.341 4.661 4.320 -0.000 0.000 0.280 133 K C 0.750 177.357 176.600 0.012 0.000 1.013 133 K CA 0.006 56.300 56.287 0.011 0.000 1.029 133 K CB 0.273 32.780 32.500 0.011 0.000 0.902 133 K HN 0.202 nan 8.250 nan 0.000 0.481 134 R N 2.741 123.246 120.500 0.009 0.000 2.390 134 R HA 0.275 4.615 4.340 -0.000 0.000 0.291 134 R C -0.593 175.712 176.300 0.008 0.000 1.070 134 R CA -0.408 55.698 56.100 0.009 0.000 1.014 134 R CB 0.429 30.733 30.300 0.006 0.000 1.007 134 R HN 0.538 nan 8.270 nan 0.000 0.466 135 V N -0.774 119.145 119.914 0.009 0.000 3.130 135 V HA 0.558 4.678 4.120 -0.000 0.000 0.310 135 V C -0.420 175.676 176.094 0.003 0.000 1.158 135 V CA -1.188 61.117 62.300 0.008 0.000 1.029 135 V CB 2.252 34.084 31.823 0.014 0.000 1.057 135 V HN 0.690 nan 8.190 nan 0.000 0.436 136 C N 3.002 122.302 119.300 -0.001 0.000 2.295 136 C HA 0.767 5.226 4.460 -0.000 0.000 0.331 136 C C 0.051 175.038 174.990 -0.005 0.000 1.280 136 C CA -0.546 58.467 59.018 -0.008 0.000 1.746 136 C CB -0.344 27.385 27.740 -0.017 0.000 2.328 136 C HN 0.777 nan 8.230 nan 0.000 0.521 137 L N 3.711 124.926 121.223 -0.014 0.000 2.329 137 L HA 0.463 4.803 4.340 -0.000 0.000 0.279 137 L C 0.478 177.331 176.870 -0.029 0.000 1.014 137 L CA -0.387 54.440 54.840 -0.022 0.000 0.814 137 L CB 0.640 42.672 42.059 -0.045 0.000 1.257 137 L HN 0.699 nan 8.230 nan 0.000 0.424 138 N N 2.508 121.196 118.700 -0.020 0.000 2.412 138 N HA -0.074 4.666 4.740 -0.000 0.000 0.254 138 N C 0.892 176.376 175.510 -0.045 0.000 1.232 138 N CA 0.060 53.098 53.050 -0.019 0.000 0.880 138 N CB 1.160 39.646 38.487 -0.001 0.000 1.076 138 N HN 0.835 nan 8.380 nan 0.000 0.458 139 Q N 2.258 122.035 119.800 -0.038 0.000 2.364 139 Q HA -0.158 4.181 4.340 -0.000 0.000 0.207 139 Q C 0.772 176.737 176.000 -0.057 0.000 0.970 139 Q CA 1.271 57.045 55.803 -0.047 0.000 0.888 139 Q CB 0.036 28.755 28.738 -0.032 0.000 0.951 139 Q HN 0.703 nan 8.270 nan 0.000 0.469 140 Q N 0.371 120.142 119.800 -0.048 0.000 2.394 140 Q HA 0.027 4.367 4.340 -0.000 0.000 0.218 140 Q C 1.267 177.227 176.000 -0.066 0.000 0.907 140 Q CA 1.454 57.229 55.803 -0.048 0.000 0.919 140 Q CB 0.959 29.682 28.738 -0.025 0.000 1.051 140 Q HN 0.604 nan 8.270 nan 0.000 0.538 141 T N -3.216 111.297 114.554 -0.069 0.000 3.043 141 T HA 0.277 4.627 4.350 -0.000 0.000 0.272 141 T C 0.810 175.439 174.700 -0.119 0.000 0.990 141 T CA -0.312 61.741 62.100 -0.078 0.000 0.897 141 T CB 0.312 69.159 68.868 -0.035 0.000 1.111 141 T HN 0.209 nan 8.240 nan 0.000 0.529 142 L N 0.955 122.098 121.223 -0.134 0.000 4.429 142 L HA -0.183 4.157 4.340 -0.000 0.000 0.422 142 L C 0.737 177.563 176.870 -0.072 0.000 1.149 142 L CA 0.535 55.285 54.840 -0.151 0.000 0.972 142 L CB -2.827 39.044 42.059 -0.313 0.000 2.059 142 L HN 0.543 nan 8.230 nan 0.000 0.870 143 T N 0.254 114.789 114.554 -0.033 0.000 2.940 143 T HA 0.314 4.664 4.350 -0.000 0.000 0.309 143 T C 0.517 175.230 174.700 0.021 0.000 1.056 143 T CA -0.209 61.895 62.100 0.006 0.000 1.137 143 T CB 0.740 69.625 68.868 0.028 0.000 0.976 143 T HN 0.105 nan 8.240 nan 0.000 0.547 144 V N 7.173 127.107 119.914 0.033 0.000 2.439 144 V HA 0.144 4.264 4.120 -0.000 0.000 0.271 144 V C 1.309 177.447 176.094 0.073 0.000 1.040 144 V CA 0.326 62.650 62.300 0.040 0.000 1.002 144 V CB 0.694 32.539 31.823 0.037 0.000 1.000 144 V HN 0.880 nan 8.190 nan 0.000 0.477 145 V N 0.506 120.461 119.914 0.069 0.000 3.477 145 V HA 0.520 4.640 4.120 -0.000 0.000 0.297 145 V C 0.100 176.222 176.094 0.047 0.000 1.433 145 V CA 0.375 62.743 62.300 0.112 0.000 1.052 145 V CB 0.519 32.398 31.823 0.094 0.000 0.895 145 V HN 0.790 nan 8.190 nan 0.000 0.438 146 D N -1.265 119.146 120.400 0.020 0.000 2.683 146 D HA 0.525 5.165 4.640 -0.000 0.000 0.246 146 D C -1.541 174.759 176.300 0.000 0.000 1.238 146 D CA -0.145 53.852 54.000 -0.005 0.000 0.759 146 D CB 2.455 43.230 40.800 -0.041 0.000 1.349 146 D HN -0.023 nan 8.370 nan 0.000 0.426 147 V N 2.226 122.138 119.914 -0.004 0.000 2.513 147 V HA 0.532 4.652 4.120 -0.000 0.000 0.299 147 V C 0.020 176.110 176.094 -0.007 0.000 1.035 147 V CA -0.721 61.578 62.300 -0.001 0.000 0.889 147 V CB 1.467 33.292 31.823 0.003 0.000 0.988 147 V HN 0.474 nan 8.190 nan 0.000 0.440 148 L N 6.112 127.332 121.223 -0.004 0.000 2.360 148 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 148 L C -1.672 175.196 176.870 -0.004 0.000 1.057 148 L CA -1.451 53.385 54.840 -0.007 0.000 0.803 148 L CB 1.685 43.741 42.059 -0.006 0.000 1.207 148 L HN 0.516 nan 8.230 nan 0.000 0.445 149 P HA 0.000 nan 4.420 nan 0.000 0.216 149 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 149 P CB 0.000 31.696 31.700 -0.006 0.000 0.726