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_D 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 0.000 176.600 176.600 -0.000 0.000 0.000 75 K CA 0.000 56.287 56.287 0.001 0.000 0.000 75 K CB 0.000 32.502 32.500 0.002 0.000 0.000 76 E N 1.838 122.036 120.200 -0.003 0.000 2.049 76 E HA -0.285 4.064 4.350 -0.001 0.000 0.198 76 E C 1.570 178.166 176.600 -0.006 0.000 1.007 76 E CA 2.327 58.724 56.400 -0.005 0.000 0.809 76 E CB 0.051 29.746 29.700 -0.008 0.000 0.749 76 E HN 0.317 nan 8.360 nan 0.000 0.450 77 N N 0.277 118.973 118.700 -0.007 0.000 2.018 77 N HA -0.237 4.502 4.740 -0.001 0.000 0.196 77 N C 1.788 177.298 175.510 -0.000 0.000 1.043 77 N CA 2.112 55.158 53.050 -0.007 0.000 0.856 77 N CB -0.123 38.361 38.487 -0.006 0.000 1.042 77 N HN 0.164 nan 8.380 nan 0.000 0.423 78 E N 0.018 120.221 120.200 0.005 0.000 2.110 78 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 78 E C 2.200 178.808 176.600 0.013 0.000 0.988 78 E CA 0.800 57.206 56.400 0.011 0.000 0.804 78 E CB -0.244 29.462 29.700 0.011 0.000 0.745 78 E HN 0.584 nan 8.360 nan 0.000 0.458 79 I N 0.693 121.268 120.570 0.008 0.000 2.252 79 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 79 I C 2.437 178.560 176.117 0.011 0.000 1.102 79 I CA 0.759 62.064 61.300 0.009 0.000 1.385 79 I CB -0.213 37.790 38.000 0.005 0.000 1.064 79 I HN 0.044 nan 8.210 nan 0.000 0.414 80 L N 0.089 121.314 121.223 0.003 0.000 2.046 80 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 80 L C 2.751 179.629 176.870 0.013 0.000 1.077 80 L CA 1.386 56.224 54.840 -0.002 0.000 0.747 80 L CB -0.531 41.515 42.059 -0.022 0.000 0.896 80 L HN 0.134 nan 8.230 nan 0.000 0.432 81 R N -0.490 120.022 120.500 0.021 0.000 2.096 81 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 81 R C 2.437 178.786 176.300 0.082 0.000 1.127 81 R CA 1.232 57.365 56.100 0.055 0.000 0.968 81 R CB -0.279 30.053 30.300 0.054 0.000 0.861 81 R HN 0.290 nan 8.270 nan 0.000 0.440 82 R N 0.812 121.345 120.500 0.055 0.000 2.073 82 R HA -0.187 4.153 4.340 -0.001 0.000 0.234 82 R C 1.976 178.312 176.300 0.061 0.000 1.134 82 R CA 1.800 57.931 56.100 0.052 0.000 0.952 82 R CB -0.088 30.231 30.300 0.032 0.000 0.850 82 R HN 0.010 nan 8.270 nan 0.000 0.433 83 E N 0.877 121.108 120.200 0.051 0.000 2.085 83 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 83 E C 2.046 178.700 176.600 0.091 0.000 0.994 83 E CA 1.486 57.918 56.400 0.053 0.000 0.801 83 E CB -0.339 29.381 29.700 0.033 0.000 0.743 83 E HN 0.420 nan 8.360 nan 0.000 0.453 84 L N 0.552 121.850 121.223 0.125 0.000 2.012 84 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 84 L C 2.156 179.229 176.870 0.338 0.000 1.073 84 L CA 1.603 56.587 54.840 0.240 0.000 0.748 84 L CB -0.543 41.654 42.059 0.231 0.000 0.891 84 L HN 0.140 nan 8.230 nan 0.000 0.431 85 D N -0.333 120.222 120.400 0.258 0.000 2.144 85 D HA -0.134 4.506 4.640 -0.001 0.000 0.199 85 D C 1.501 177.829 176.300 0.046 0.000 0.984 85 D CA 0.615 54.696 54.000 0.135 0.000 0.834 85 D CB -0.082 40.773 40.800 0.091 0.000 0.955 85 D HN 0.206 nan 8.370 nan 0.000 0.465 89 V N -0.510 119.352 119.914 -0.087 0.000 2.785 89 V HA 0.666 4.785 4.120 -0.001 0.000 0.300 89 V C -2.294 173.766 176.094 -0.056 0.000 1.062 89 V CA -2.158 60.098 62.300 -0.073 0.000 1.029 89 V CB 0.692 32.486 31.823 -0.048 0.000 1.024 89 V HN -0.117 nan 8.190 nan 0.000 0.477 90 P HA 0.269 nan 4.420 nan 0.000 0.270 90 P C -2.459 174.822 177.300 -0.031 0.000 1.223 90 P CA -0.628 62.447 63.100 -0.041 0.000 0.785 90 P CB -0.365 31.312 31.700 -0.037 0.000 0.923 91 P HA 0.288 nan 4.420 nan 0.000 0.282 91 P C -1.221 176.060 177.300 -0.032 0.000 1.249 91 P CA 0.041 63.124 63.100 -0.028 0.000 0.806 91 P CB 0.880 32.566 31.700 -0.022 0.000 0.984 92 L N 2.510 123.713 121.223 -0.034 0.000 2.362 92 L HA 0.518 4.857 4.340 -0.001 0.000 0.271 92 L C 0.477 177.328 176.870 -0.032 0.000 1.002 92 L CA -1.170 53.648 54.840 -0.037 0.000 0.818 92 L CB 1.935 43.968 42.059 -0.044 0.000 1.298 92 L HN 0.268 nan 8.230 nan 0.000 0.420 93 I N 2.481 123.030 120.570 -0.035 0.000 2.474 93 I HA 0.196 4.366 4.170 -0.001 0.000 0.287 93 I C -0.142 175.962 176.117 -0.022 0.000 1.048 93 I CA -0.592 60.690 61.300 -0.029 0.000 1.383 93 I CB 1.635 39.609 38.000 -0.043 0.000 1.412 93 I HN 0.215 nan 8.210 nan 0.000 0.531 94 V N 5.668 125.575 119.914 -0.011 0.000 2.465 94 V HA 0.622 4.742 4.120 -0.001 0.000 0.279 94 V C 0.651 176.749 176.094 0.006 0.000 1.045 94 V CA -0.171 62.126 62.300 -0.005 0.000 0.938 94 V CB 1.071 32.892 31.823 -0.004 0.000 0.986 94 V HN 0.973 nan 8.190 nan 0.000 0.467 95 G N 2.876 111.681 108.800 0.010 0.000 2.818 95 G HA2 0.698 4.658 3.960 -0.001 0.000 0.286 95 G HA3 0.698 4.658 3.960 -0.001 0.000 0.286 95 G C -0.981 173.932 174.900 0.023 0.000 1.364 95 G CA -0.525 44.590 45.100 0.024 0.000 0.938 95 G HN 0.534 nan 8.290 nan 0.000 0.490 96 T N 0.245 114.818 114.554 0.031 0.000 2.824 96 T HA 0.457 4.806 4.350 -0.001 0.000 0.282 96 T C -0.077 174.641 174.700 0.030 0.000 0.993 96 T CA -0.293 61.822 62.100 0.025 0.000 0.967 96 T CB 1.798 70.680 68.868 0.023 0.000 0.960 96 T HN 0.371 nan 8.240 nan 0.000 0.441 97 V N 4.207 124.136 119.914 0.025 0.000 2.521 97 V HA 0.054 4.173 4.120 -0.001 0.000 0.286 97 V C 1.230 177.338 176.094 0.024 0.000 1.034 97 V CA 0.253 62.569 62.300 0.027 0.000 1.045 97 V CB 1.002 32.837 31.823 0.021 0.000 0.974 97 V HN 0.853 nan 8.190 nan 0.000 0.480 98 V N 3.282 123.213 119.914 0.027 0.000 2.575 98 V HA 0.148 4.268 4.120 -0.001 0.000 0.242 98 V C 0.466 176.571 176.094 0.018 0.000 1.045 98 V CA 1.338 63.651 62.300 0.021 0.000 1.065 98 V CB -0.138 31.698 31.823 0.022 0.000 0.717 98 V HN 1.131 nan 8.190 nan 0.000 0.467 99 D N -1.284 119.128 120.400 0.020 0.000 2.766 99 D HA 0.115 4.754 4.640 -0.001 0.000 0.244 99 D C -1.367 174.945 176.300 0.019 0.000 1.198 99 D CA -0.671 53.339 54.000 0.017 0.000 0.739 99 D CB 1.504 42.312 40.800 0.013 0.000 1.379 99 D HN 0.062 nan 8.370 nan 0.000 0.437 100 K N 0.607 121.017 120.400 0.017 0.000 2.270 100 K HA 0.424 4.743 4.320 -0.001 0.000 0.276 100 K C 0.374 176.984 176.600 0.016 0.000 1.023 100 K CA -0.582 55.716 56.287 0.017 0.000 0.955 100 K CB 2.290 34.798 32.500 0.015 0.000 0.975 100 K HN 0.239 nan 8.250 nan 0.000 0.471 101 V N 1.112 121.037 119.914 0.018 0.000 3.013 101 V HA 0.128 4.247 4.120 -0.001 0.000 0.238 101 V C 0.788 176.891 176.094 0.014 0.000 1.161 101 V CA 1.030 63.340 62.300 0.016 0.000 1.170 101 V CB 0.937 32.772 31.823 0.020 0.000 0.917 101 V HN 0.971 nan 8.190 nan 0.000 0.478 102 G N -1.097 107.712 108.800 0.015 0.000 3.247 102 G HA2 0.380 4.340 3.960 -0.001 0.000 0.226 102 G HA3 0.380 4.340 3.960 -0.001 0.000 0.226 102 G C 0.143 175.051 174.900 0.013 0.000 1.220 102 G CA 0.042 45.150 45.100 0.013 0.000 0.875 102 G HN 0.014 nan 8.290 nan 0.000 0.606 103 E N -0.017 120.190 120.200 0.011 0.000 2.112 103 E HA 0.020 4.369 4.350 -0.001 0.000 0.190 103 E C 1.431 178.039 176.600 0.014 0.000 0.979 103 E CA 0.768 57.174 56.400 0.011 0.000 0.814 103 E CB 0.208 29.913 29.700 0.009 0.000 0.762 103 E HN 0.376 nan 8.360 nan 0.000 0.460 104 R N 0.149 120.659 120.500 0.015 0.000 2.668 104 R HA 0.285 4.625 4.340 -0.001 0.000 0.435 104 R C -0.258 176.056 176.300 0.023 0.000 1.059 104 R CA -0.041 56.071 56.100 0.019 0.000 1.073 104 R CB 0.853 31.164 30.300 0.018 0.000 1.401 104 R HN -0.142 nan 8.270 nan 0.000 0.590 105 K N 0.869 121.283 120.400 0.023 0.000 2.426 105 K HA 0.563 4.882 4.320 -0.001 0.000 0.251 105 K C -0.871 175.746 176.600 0.029 0.000 0.941 105 K CA -0.869 55.435 56.287 0.028 0.000 0.808 105 K CB 2.976 35.493 32.500 0.028 0.000 1.265 105 K HN -0.073 nan 8.250 nan 0.000 0.432 106 V N -1.731 118.205 119.914 0.036 0.000 3.114 106 V HA 0.579 4.699 4.120 -0.001 0.000 0.308 106 V C -0.886 175.238 176.094 0.050 0.000 1.168 106 V CA -1.025 61.298 62.300 0.037 0.000 1.015 106 V CB 1.848 33.692 31.823 0.035 0.000 1.050 106 V HN 0.408 nan 8.190 nan 0.000 0.433 107 V N 3.247 123.190 119.914 0.047 0.000 2.407 107 V HA 0.662 4.781 4.120 -0.001 0.000 0.278 107 V C 0.100 176.233 176.094 0.065 0.000 1.037 107 V CA -0.050 62.286 62.300 0.059 0.000 0.900 107 V CB 1.452 33.298 31.823 0.039 0.000 0.983 107 V HN 1.106 nan 8.190 nan 0.000 0.459 108 V N 2.479 122.451 119.914 0.098 0.000 2.680 108 V HA 0.633 4.753 4.120 -0.001 0.000 0.309 108 V C -0.393 175.774 176.094 0.123 0.000 1.052 108 V CA -1.147 61.209 62.300 0.094 0.000 0.908 108 V CB 1.750 33.624 31.823 0.085 0.000 1.001 108 V HN 0.807 nan 8.190 nan 0.000 0.431 109 K N 3.161 123.613 120.400 0.087 0.000 2.266 109 K HA 0.416 4.735 4.320 -0.001 0.000 0.274 109 K C 0.276 176.937 176.600 0.100 0.000 1.090 109 K CA -0.035 56.304 56.287 0.086 0.000 0.925 109 K CB 0.925 33.453 32.500 0.047 0.000 1.225 109 K HN 0.974 nan 8.250 nan 0.000 0.458 110 S N 2.052 117.850 115.700 0.163 0.000 2.568 110 S HA -0.040 4.430 4.470 -0.001 0.000 0.282 110 S C 1.212 175.865 174.600 0.088 0.000 1.338 110 S CA 0.018 58.296 58.200 0.131 0.000 1.045 110 S CB 0.668 63.988 63.200 0.201 0.000 0.873 110 S HN 0.734 nan 8.310 nan 0.000 0.516 111 S N 2.048 117.781 115.700 0.055 0.000 2.522 111 S HA -0.069 4.400 4.470 -0.001 0.000 0.227 111 S C 1.655 176.282 174.600 0.045 0.000 0.986 111 S CA 0.872 59.096 58.200 0.040 0.000 0.929 111 S CB -0.924 62.291 63.200 0.024 0.000 0.769 111 S HN 0.937 nan 8.310 nan 0.000 0.529 112 T N -2.329 112.262 114.554 0.061 0.000 3.163 112 T HA 0.464 4.813 4.350 -0.001 0.000 0.260 112 T C 1.543 176.289 174.700 0.076 0.000 1.156 112 T CA 0.903 63.042 62.100 0.065 0.000 1.072 112 T CB -0.321 68.592 68.868 0.076 0.000 0.937 112 T HN 0.873 nan 8.240 nan 0.000 0.528 113 G N 1.902 110.749 108.800 0.078 0.000 2.981 113 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.198 113 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.198 113 G C -2.215 172.716 174.900 0.051 0.000 1.806 113 G CA -0.276 44.858 45.100 0.057 0.000 1.374 113 G HN 0.696 nan 8.290 nan 0.000 0.555 114 P HA 0.592 nan 4.420 nan 0.000 0.275 114 P C -0.580 176.695 177.300 -0.040 0.000 1.266 114 P CA 0.147 63.209 63.100 -0.064 0.000 0.793 114 P CB 1.405 32.975 31.700 -0.217 0.000 1.074 115 S N -0.461 115.096 115.700 -0.238 0.000 2.537 115 S HA 0.705 5.175 4.470 -0.001 0.000 0.301 115 S C -0.677 173.719 174.600 -0.340 0.000 1.092 115 S CA -0.183 57.955 58.200 -0.102 0.000 1.048 115 S CB 0.350 63.511 63.200 -0.064 0.000 1.053 115 S HN 0.299 nan 8.310 nan 0.000 0.501 116 F N 0.963 120.917 119.950 0.006 0.000 2.613 116 F HA 0.565 5.091 4.527 -0.001 0.000 0.314 116 F C -0.659 175.146 175.800 0.008 0.000 1.075 116 F CA -1.063 56.942 58.000 0.007 0.000 0.945 116 F CB 1.196 40.201 39.000 0.008 0.000 1.310 116 F HN 0.339 nan 8.300 nan 0.000 0.467 117 L N 4.034 125.380 121.223 0.206 0.000 2.265 117 L HA 0.808 5.147 4.340 -0.001 0.000 0.289 117 L C -0.731 176.214 176.870 0.126 0.000 1.033 117 L CA -0.566 54.347 54.840 0.121 0.000 0.814 117 L CB 0.762 42.867 42.059 0.075 0.000 1.203 117 L HN 0.474 nan 8.230 nan 0.000 0.423 118 V N 2.140 122.110 119.914 0.093 0.000 3.074 118 V HA 0.703 4.822 4.120 -0.001 0.000 0.314 118 V C -0.330 175.791 176.094 0.044 0.000 1.117 118 V CA -0.988 61.349 62.300 0.062 0.000 1.014 118 V CB 1.943 33.790 31.823 0.040 0.000 1.057 118 V HN 0.742 nan 8.190 nan 0.000 0.438 119 N N 0.896 119.617 118.700 0.035 0.000 2.530 119 N HA 0.484 5.223 4.740 -0.001 0.000 0.277 119 N C -0.581 174.952 175.510 0.037 0.000 1.168 119 N CA -0.263 52.808 53.050 0.034 0.000 0.979 119 N CB 1.661 40.167 38.487 0.031 0.000 1.141 119 N HN 0.679 nan 8.380 nan 0.000 0.459 120 V N 1.891 121.827 119.914 0.037 0.000 2.368 120 V HA 0.137 4.256 4.120 -0.001 0.000 0.266 120 V C 0.823 176.947 176.094 0.049 0.000 1.045 120 V CA -0.634 61.689 62.300 0.039 0.000 0.899 120 V CB 0.421 32.263 31.823 0.032 0.000 1.006 120 V HN 0.786 nan 8.190 nan 0.000 0.470 121 S N 4.497 120.238 115.700 0.067 0.000 2.608 121 S HA 0.059 4.528 4.470 -0.001 0.000 0.261 121 S C 1.388 176.002 174.600 0.023 0.000 1.314 121 S CA 0.139 58.393 58.200 0.089 0.000 0.992 121 S CB 0.393 63.684 63.200 0.152 0.000 0.935 121 S HN 0.904 nan 8.310 nan 0.000 0.564 122 H N 0.463 119.446 119.070 -0.144 0.000 2.543 122 H HA -0.012 4.544 4.556 -0.001 0.000 0.286 122 H C 1.075 176.305 175.328 -0.164 0.000 1.037 122 H CA 0.961 56.901 56.048 -0.180 0.000 1.250 122 H CB -0.800 28.801 29.762 -0.269 0.000 1.373 122 H HN 0.705 nan 8.280 nan 0.000 0.580 123 F N 0.939 120.519 119.950 -0.617 0.000 2.661 123 F HA 0.095 4.621 4.527 -0.001 0.000 0.298 123 F C 0.765 176.454 175.800 -0.185 0.000 1.137 123 F CA -0.086 57.656 58.000 -0.430 0.000 1.454 123 F CB 0.592 39.387 39.000 -0.342 0.000 1.103 123 F HN -0.039 nan 8.300 nan 0.000 0.577 124 V N 0.311 120.242 119.914 0.029 0.000 2.604 124 V HA 0.190 4.310 4.120 -0.001 0.000 0.305 124 V C -0.414 175.690 176.094 0.016 0.000 1.043 124 V CA -1.175 61.144 62.300 0.031 0.000 0.888 124 V CB 1.750 33.596 31.823 0.037 0.000 0.995 124 V HN -0.037 nan 8.190 nan 0.000 0.429 125 N N 6.473 125.183 118.700 0.017 0.000 2.406 125 N HA 0.242 4.982 4.740 -0.001 0.000 0.251 125 N C -1.341 174.178 175.510 0.014 0.000 1.069 125 N CA -1.933 51.126 53.050 0.014 0.000 0.947 125 N CB 1.829 40.324 38.487 0.013 0.000 1.111 125 N HN 0.313 nan 8.380 nan 0.000 0.497 126 P HA -0.140 nan 4.420 nan 0.000 0.218 126 P C 0.281 177.588 177.300 0.013 0.000 1.146 126 P CA 1.097 64.206 63.100 0.015 0.000 0.813 126 P CB 0.463 32.172 31.700 0.015 0.000 0.778 127 D N -0.063 120.344 120.400 0.011 0.000 2.309 127 D HA -0.109 4.530 4.640 -0.001 0.000 0.212 127 D C 1.119 177.424 176.300 0.009 0.000 0.968 127 D CA 0.893 54.898 54.000 0.010 0.000 0.882 127 D CB -0.470 40.335 40.800 0.008 0.000 0.918 127 D HN 0.225 nan 8.370 nan 0.000 0.503 128 D N -0.071 120.335 120.400 0.010 0.000 2.349 128 D HA 0.054 4.693 4.640 -0.001 0.000 0.224 128 D C 0.580 176.885 176.300 0.010 0.000 1.029 128 D CA 0.145 54.150 54.000 0.009 0.000 0.879 128 D CB 0.598 41.403 40.800 0.009 0.000 0.906 128 D HN 0.235 nan 8.370 nan 0.000 0.528 129 L N 0.394 121.624 121.223 0.011 0.000 2.322 129 L HA 0.681 5.020 4.340 -0.001 0.000 0.279 129 L C -0.043 176.834 176.870 0.012 0.000 1.036 129 L CA -0.687 54.161 54.840 0.012 0.000 0.807 129 L CB 1.878 43.946 42.059 0.016 0.000 1.226 129 L HN -0.191 nan 8.230 nan 0.000 0.433 130 A N 3.574 126.400 122.820 0.012 0.000 2.605 130 A HA 0.724 5.044 4.320 -0.001 0.000 0.294 130 A C -2.864 174.727 177.584 0.012 0.000 1.062 130 A CA -1.179 50.864 52.037 0.011 0.000 0.682 130 A CB 1.656 20.661 19.000 0.009 0.000 1.278 130 A HN 0.394 nan 8.150 nan 0.000 0.410 131 P HA 0.304 nan 4.420 nan 0.000 0.264 131 P C 0.980 178.286 177.300 0.011 0.000 1.193 131 P CA 1.913 65.021 63.100 0.012 0.000 0.763 131 P CB 0.838 32.544 31.700 0.011 0.000 0.810 132 G N 2.070 110.877 108.800 0.012 0.000 2.238 132 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 132 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 132 G C 0.128 175.034 174.900 0.010 0.000 0.996 132 G CA -0.375 44.731 45.100 0.010 0.000 0.632 132 G HN 0.503 nan 8.290 nan 0.000 0.503 133 K N 1.348 121.754 120.400 0.010 0.000 2.368 133 K HA 0.387 4.706 4.320 -0.001 0.000 0.282 133 K C 0.724 177.330 176.600 0.010 0.000 1.035 133 K CA -0.266 56.027 56.287 0.009 0.000 0.973 133 K CB 0.792 33.297 32.500 0.009 0.000 0.957 133 K HN 0.395 nan 8.250 nan 0.000 0.474 134 R N 1.129 121.633 120.500 0.007 0.000 2.390 134 R HA 0.264 4.603 4.340 -0.001 0.000 0.291 134 R C 0.081 176.384 176.300 0.004 0.000 1.070 134 R CA -0.462 55.642 56.100 0.006 0.000 1.014 134 R CB 0.802 31.104 30.300 0.003 0.000 1.007 134 R HN 0.406 nan 8.270 nan 0.000 0.466 135 V N -0.804 119.113 119.914 0.005 0.000 3.074 135 V HA 0.564 4.683 4.120 -0.001 0.000 0.314 135 V C -0.450 175.641 176.094 -0.005 0.000 1.117 135 V CA -1.164 61.137 62.300 0.002 0.000 1.014 135 V CB 2.015 33.843 31.823 0.009 0.000 1.057 135 V HN 0.758 nan 8.190 nan 0.000 0.438 136 C N 2.875 122.168 119.300 -0.012 0.000 2.319 136 C HA 0.789 5.248 4.460 -0.001 0.000 0.335 136 C C 0.001 174.979 174.990 -0.020 0.000 1.274 136 C CA -0.468 58.537 59.018 -0.022 0.000 1.806 136 C CB -0.117 27.601 27.740 -0.036 0.000 2.329 136 C HN 0.791 nan 8.230 nan 0.000 0.524 137 L N 3.559 124.766 121.223 -0.027 0.000 2.346 137 L HA 0.490 4.830 4.340 -0.001 0.000 0.274 137 L C 0.299 177.144 176.870 -0.041 0.000 1.007 137 L CA -0.458 54.362 54.840 -0.034 0.000 0.818 137 L CB 0.828 42.855 42.059 -0.052 0.000 1.284 137 L HN 0.688 nan 8.230 nan 0.000 0.424 138 N N 2.335 121.015 118.700 -0.033 0.000 2.458 138 N HA -0.049 4.690 4.740 -0.001 0.000 0.258 138 N C 0.862 176.339 175.510 -0.056 0.000 1.219 138 N CA -0.011 53.020 53.050 -0.031 0.000 0.902 138 N CB 1.259 39.742 38.487 -0.007 0.000 1.076 138 N HN 0.850 nan 8.380 nan 0.000 0.455 139 Q N 2.421 122.192 119.800 -0.048 0.000 2.291 139 Q HA -0.173 4.166 4.340 -0.001 0.000 0.205 139 Q C 0.850 176.810 176.000 -0.066 0.000 0.970 139 Q CA 1.272 57.040 55.803 -0.058 0.000 0.876 139 Q CB 0.021 28.735 28.738 -0.040 0.000 0.935 139 Q HN 0.702 nan 8.270 nan 0.000 0.455 140 Q N 0.533 120.302 119.800 -0.053 0.000 2.226 140 Q HA -0.005 4.335 4.340 -0.001 0.000 0.199 140 Q C 1.462 177.421 176.000 -0.068 0.000 0.945 140 Q CA 1.633 57.406 55.803 -0.049 0.000 0.861 140 Q CB 0.707 29.430 28.738 -0.025 0.000 0.953 140 Q HN 0.623 nan 8.270 nan 0.000 0.490 141 T N -3.127 111.387 114.554 -0.068 0.000 3.040 141 T HA 0.275 4.624 4.350 -0.001 0.000 0.266 141 T C 0.810 175.441 174.700 -0.115 0.000 1.005 141 T CA -0.306 61.750 62.100 -0.074 0.000 0.906 141 T CB 0.281 69.132 68.868 -0.028 0.000 1.082 141 T HN 0.234 nan 8.240 nan 0.000 0.531 142 L N 0.874 122.016 121.223 -0.135 0.000 4.429 142 L HA -0.187 4.153 4.340 -0.001 0.000 0.422 142 L C 0.748 177.577 176.870 -0.069 0.000 1.149 142 L CA 0.528 55.277 54.840 -0.152 0.000 0.972 142 L CB -2.940 38.932 42.059 -0.311 0.000 2.059 142 L HN 0.523 nan 8.230 nan 0.000 0.870 143 T N 0.300 114.837 114.554 -0.028 0.000 2.940 143 T HA 0.322 4.672 4.350 -0.001 0.000 0.309 143 T C 0.524 175.237 174.700 0.022 0.000 1.056 143 T CA -0.216 61.891 62.100 0.012 0.000 1.137 143 T CB 0.772 69.665 68.868 0.040 0.000 0.976 143 T HN 0.106 nan 8.240 nan 0.000 0.547 144 V N 7.100 127.034 119.914 0.032 0.000 2.446 144 V HA 0.128 4.248 4.120 -0.001 0.000 0.276 144 V C 1.334 177.464 176.094 0.060 0.000 1.030 144 V CA 0.342 62.661 62.300 0.033 0.000 1.033 144 V CB 0.732 32.574 31.823 0.031 0.000 0.993 144 V HN 0.883 nan 8.190 nan 0.000 0.477 145 V N 0.438 120.379 119.914 0.044 0.000 3.605 145 V HA 0.506 4.625 4.120 -0.001 0.000 0.284 145 V C 0.177 176.268 176.094 -0.005 0.000 1.386 145 V CA 0.412 62.748 62.300 0.061 0.000 1.053 145 V CB 0.567 32.392 31.823 0.003 0.000 0.857 145 V HN 0.783 nan 8.190 nan 0.000 0.436 146 D N -1.211 119.182 120.400 -0.011 0.000 2.710 146 D HA 0.537 5.176 4.640 -0.001 0.000 0.276 146 D C -1.588 174.705 176.300 -0.012 0.000 1.267 146 D CA -0.117 53.868 54.000 -0.025 0.000 0.772 146 D CB 2.421 43.183 40.800 -0.063 0.000 1.299 146 D HN -0.024 nan 8.370 nan 0.000 0.421 147 V N 1.702 121.610 119.914 -0.011 0.000 2.540 147 V HA 0.538 4.658 4.120 -0.001 0.000 0.302 147 V C 0.027 176.115 176.094 -0.011 0.000 1.035 147 V CA -0.756 61.541 62.300 -0.006 0.000 0.873 147 V CB 1.397 33.221 31.823 0.000 0.000 0.992 147 V HN 0.464 nan 8.190 nan 0.000 0.428 148 L N 5.766 126.983 121.223 -0.009 0.000 2.375 148 L HA 0.583 4.922 4.340 -0.001 0.000 0.268 148 L C -1.625 175.241 176.870 -0.006 0.000 1.058 148 L CA -1.472 53.362 54.840 -0.010 0.000 0.803 148 L CB 1.454 43.507 42.059 -0.010 0.000 1.212 148 L HN 0.510 nan 8.230 nan 0.000 0.451 149 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 31.697 31.700 -0.006 0.000 0.726