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 1xxa_1_A DATA FIRST_RESID 82 DATA SEQUENCE LKNLVLDIDY NDAVVVIHTS PGAAQLIARL LDSLGKAEGI LGTIAGDDTI DATA SEQUENCE FTTPANGFTV KDLYEAILEL F 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 82 L HA 0.000 nan 4.340 nan 0.000 0.000 82 L C 0.000 176.818 176.870 -0.086 0.000 0.000 82 L CA 0.000 54.802 54.840 -0.063 0.000 0.000 82 L CB 0.000 42.031 42.059 -0.046 0.000 0.000 83 K N 1.486 121.814 120.400 -0.121 0.000 3.319 83 K HA -0.008 4.312 4.320 0.000 0.000 0.296 83 K C 0.743 177.275 176.600 -0.114 0.000 0.916 83 K CA 0.210 56.394 56.287 -0.171 0.000 1.103 83 K CB -0.476 31.859 32.500 -0.275 0.000 1.142 83 K HN 0.335 nan 8.250 nan 0.000 0.416 84 N N 0.091 118.748 118.700 -0.073 0.000 2.336 84 N HA 0.041 4.781 4.740 0.000 0.000 0.189 84 N C 0.722 176.213 175.510 -0.032 0.000 1.113 84 N CA 0.198 53.222 53.050 -0.043 0.000 0.858 84 N CB 0.264 38.733 38.487 -0.030 0.000 0.970 84 N HN 0.225 nan 8.380 nan 0.000 0.471 85 L N -0.427 120.768 121.223 -0.047 0.000 2.446 85 L HA 0.209 4.549 4.340 0.000 0.000 0.219 85 L C 0.004 176.872 176.870 -0.004 0.000 1.116 85 L CA 0.039 54.864 54.840 -0.025 0.000 0.844 85 L CB 0.226 42.264 42.059 -0.035 0.000 0.970 85 L HN -0.005 nan 8.230 nan 0.000 0.457 86 V N 1.063 120.962 119.914 -0.025 0.000 2.432 86 V HA 0.044 4.164 4.120 0.000 0.000 0.271 86 V C 0.846 176.979 176.094 0.065 0.000 1.046 86 V CA -0.178 62.147 62.300 0.041 0.000 0.945 86 V CB 1.712 33.547 31.823 0.020 0.000 0.992 86 V HN 0.109 nan 8.190 nan 0.000 0.471 87 L N 3.097 124.381 121.223 0.101 0.000 2.408 87 L HA 0.407 4.747 4.340 0.000 0.000 0.215 87 L C 0.542 177.456 176.870 0.073 0.000 1.081 87 L CA 0.935 55.820 54.840 0.075 0.000 0.840 87 L CB -0.193 41.910 42.059 0.073 0.000 1.002 87 L HN 0.910 nan 8.230 nan 0.000 0.468 88 D N -1.632 118.842 120.400 0.124 0.000 2.720 88 D HA 0.414 5.054 4.640 0.000 0.000 0.239 88 D C -1.632 174.779 176.300 0.184 0.000 1.218 88 D CA -0.404 53.661 54.000 0.109 0.000 0.748 88 D CB 1.403 42.202 40.800 -0.003 0.000 1.387 88 D HN -0.236 nan 8.370 nan 0.000 0.438 89 I N 2.338 123.014 120.570 0.176 0.000 2.499 89 I HA 0.548 4.718 4.170 0.000 0.000 0.288 89 I C -0.670 175.584 176.117 0.229 0.000 1.048 89 I CA -0.510 60.919 61.300 0.216 0.000 1.062 89 I CB 1.319 39.432 38.000 0.189 0.000 1.238 89 I HN 0.495 nan 8.210 nan 0.000 0.426 90 D N 4.783 125.274 120.400 0.151 0.000 2.664 90 D HA 0.668 5.308 4.640 0.000 0.000 0.292 90 D C -1.540 174.774 176.300 0.022 0.000 1.214 90 D CA 0.151 54.148 54.000 -0.005 0.000 0.932 90 D CB 2.548 43.373 40.800 0.041 0.000 1.420 90 D HN 0.297 nan 8.370 nan 0.000 0.471 91 Y N -0.783 119.373 120.300 -0.241 0.000 2.744 91 Y HA 0.692 5.242 4.550 0.000 0.000 0.330 91 Y C -1.074 174.718 175.900 -0.180 0.000 1.263 91 Y CA -1.249 56.719 58.100 -0.220 0.000 1.065 91 Y CB -0.032 38.250 38.460 -0.297 0.000 1.306 91 Y HN 0.515 nan 8.280 nan 0.000 0.459 92 N N -1.408 117.128 118.700 -0.273 0.000 3.526 92 N HA 0.238 4.979 4.740 0.000 0.000 0.328 92 N C -0.681 174.627 175.510 -0.337 0.000 1.601 92 N CA -0.253 52.586 53.050 -0.351 0.000 0.834 92 N CB 0.009 38.378 38.487 -0.197 0.000 1.983 92 N HN 0.405 nan 8.380 nan 0.000 0.579 93 D N -0.774 119.486 120.400 -0.234 0.000 2.363 93 D HA 0.254 4.894 4.640 0.000 0.000 0.220 93 D C 0.837 177.068 176.300 -0.115 0.000 0.994 93 D CA 1.043 54.940 54.000 -0.172 0.000 0.890 93 D CB 0.100 40.823 40.800 -0.129 0.000 0.906 93 D HN 0.598 nan 8.370 nan 0.000 0.530 94 A N -0.133 122.616 122.820 -0.118 0.000 2.009 94 A HA 0.349 4.670 4.320 0.000 0.000 0.197 94 A C 0.839 178.371 177.584 -0.087 0.000 1.471 94 A CA 0.361 52.347 52.037 -0.084 0.000 0.973 94 A CB 0.634 19.590 19.000 -0.074 0.000 1.020 94 A HN 0.081 nan 8.150 nan 0.000 0.476 95 V N -3.550 116.278 119.914 -0.143 0.000 3.165 95 V HA 0.788 4.908 4.120 0.000 0.000 0.309 95 V C -1.049 174.978 176.094 -0.111 0.000 1.267 95 V CA -0.918 61.295 62.300 -0.145 0.000 1.067 95 V CB 1.455 33.087 31.823 -0.319 0.000 1.082 95 V HN 0.094 nan 8.190 nan 0.000 0.451 96 V N 0.903 120.783 119.914 -0.058 0.000 2.448 96 V HA 0.638 4.758 4.120 0.000 0.000 0.295 96 V C -0.244 175.845 176.094 -0.008 0.000 1.025 96 V CA -0.482 61.835 62.300 0.028 0.000 0.859 96 V CB 1.453 33.334 31.823 0.097 0.000 0.988 96 V HN 0.755 nan 8.190 nan 0.000 0.431 97 V N 6.124 126.047 119.914 0.016 0.000 2.483 97 V HA 0.549 4.669 4.120 0.000 0.000 0.295 97 V C -0.240 175.968 176.094 0.190 0.000 1.035 97 V CA -0.449 61.903 62.300 0.086 0.000 0.896 97 V CB 1.833 33.704 31.823 0.080 0.000 0.986 97 V HN 0.717 nan 8.190 nan 0.000 0.447 98 I N 3.923 124.616 120.570 0.205 0.000 2.466 98 I HA 0.374 4.544 4.170 0.000 0.000 0.279 98 I C -0.640 175.634 176.117 0.261 0.000 1.033 98 I CA -0.490 60.955 61.300 0.241 0.000 1.123 98 I CB 1.060 39.184 38.000 0.207 0.000 1.237 98 I HN 0.617 nan 8.210 nan 0.000 0.460 99 H N 3.495 122.646 119.070 0.135 0.000 2.582 99 H HA 0.478 5.035 4.556 0.000 0.000 0.345 99 H C 0.021 175.412 175.328 0.104 0.000 1.104 99 H CA 0.371 56.486 56.048 0.112 0.000 1.390 99 H CB 1.155 30.972 29.762 0.092 0.000 1.461 99 H HN 0.386 nan 8.280 nan 0.000 0.551 100 T N 1.578 116.250 114.554 0.197 0.000 2.916 100 T HA 0.356 4.707 4.350 0.000 0.000 0.292 100 T C -0.083 174.673 174.700 0.092 0.000 1.064 100 T CA -0.890 61.284 62.100 0.123 0.000 1.011 100 T CB 1.046 69.970 68.868 0.094 0.000 1.152 100 T HN 0.591 nan 8.240 nan 0.000 0.510 101 S N 2.682 118.418 115.700 0.060 0.000 2.589 101 S HA 0.259 4.729 4.470 0.000 0.000 0.265 101 S C -2.408 172.213 174.600 0.035 0.000 1.342 101 S CA -0.811 57.415 58.200 0.043 0.000 1.005 101 S CB -0.077 63.137 63.200 0.024 0.000 0.909 101 S HN 0.462 nan 8.310 nan 0.000 0.555 102 P HA 0.173 nan 4.420 nan 0.000 0.261 102 P C 0.936 178.244 177.300 0.013 0.000 1.203 102 P CA 1.201 64.313 63.100 0.020 0.000 0.767 102 P CB -0.035 31.675 31.700 0.017 0.000 0.785 103 G N 3.956 112.762 108.800 0.011 0.000 2.317 103 G HA2 -0.354 3.606 3.960 0.000 0.000 0.227 103 G HA3 -0.354 3.606 3.960 0.000 0.000 0.227 103 G C 1.165 176.070 174.900 0.007 0.000 1.042 103 G CA 0.214 45.317 45.100 0.006 0.000 0.623 103 G HN 0.633 nan 8.290 nan 0.000 0.509 104 A N 0.925 123.752 122.820 0.011 0.000 2.248 104 A HA 0.563 4.883 4.320 0.000 0.000 0.210 104 A C 2.622 180.220 177.584 0.022 0.000 1.174 104 A CA 2.037 54.081 52.037 0.011 0.000 0.750 104 A CB -0.634 18.370 19.000 0.007 0.000 0.780 104 A HN 1.861 nan 8.150 nan 0.000 0.478 105 A N -0.631 122.204 122.820 0.026 0.000 1.883 105 A HA -0.211 4.109 4.320 0.000 0.000 0.217 105 A C 2.124 179.728 177.584 0.033 0.000 1.186 105 A CA 1.597 53.654 52.037 0.035 0.000 0.624 105 A CB -0.418 18.593 19.000 0.018 0.000 0.822 105 A HN 0.504 nan 8.150 nan 0.000 0.444 106 Q N -0.703 119.108 119.800 0.018 0.000 2.167 106 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 106 Q C 2.176 178.189 176.000 0.022 0.000 0.970 106 Q CA 0.937 56.750 55.803 0.016 0.000 0.855 106 Q CB -0.366 28.375 28.738 0.005 0.000 0.911 106 Q HN 0.733 nan 8.270 nan 0.000 0.438 107 L N 0.218 121.451 121.223 0.018 0.000 1.988 107 L HA -0.178 4.162 4.340 0.000 0.000 0.207 107 L C 2.134 179.020 176.870 0.026 0.000 1.071 107 L CA 0.962 55.810 54.840 0.013 0.000 0.744 107 L CB -0.238 41.821 42.059 0.000 0.000 0.893 107 L HN 0.175 nan 8.230 nan 0.000 0.433 108 I N 0.520 121.111 120.570 0.035 0.000 2.208 108 I HA -0.250 3.920 4.170 0.000 0.000 0.245 108 I C 2.874 179.076 176.117 0.142 0.000 1.097 108 I CA 1.583 62.926 61.300 0.073 0.000 1.363 108 I CB -1.741 36.317 38.000 0.097 0.000 1.051 108 I HN 0.269 nan 8.210 nan 0.000 0.413 109 A N 0.284 123.168 122.820 0.107 0.000 1.972 109 A HA -0.220 4.100 4.320 0.000 0.000 0.219 109 A C 2.498 180.123 177.584 0.070 0.000 1.169 109 A CA 1.454 53.547 52.037 0.093 0.000 0.635 109 A CB -0.679 18.358 19.000 0.061 0.000 0.810 109 A HN 0.351 nan 8.150 nan 0.000 0.446 110 R N -0.610 119.923 120.500 0.053 0.000 2.189 110 R HA 0.009 4.350 4.340 0.000 0.000 0.223 110 R C 1.961 178.290 176.300 0.048 0.000 1.092 110 R CA 1.028 57.151 56.100 0.038 0.000 0.989 110 R CB -0.328 29.986 30.300 0.024 0.000 0.876 110 R HN 0.610 nan 8.270 nan 0.000 0.457 111 L N 0.299 121.568 121.223 0.077 0.000 2.056 111 L HA -0.150 4.190 4.340 0.000 0.000 0.207 111 L C 1.425 178.356 176.870 0.101 0.000 1.078 111 L CA 1.103 56.002 54.840 0.099 0.000 0.749 111 L CB -0.077 42.072 42.059 0.151 0.000 0.901 111 L HN 0.206 nan 8.230 nan 0.000 0.433 112 L N -0.177 121.110 121.223 0.106 0.000 2.265 112 L HA -0.193 4.147 4.340 0.000 0.000 0.215 112 L C 1.815 178.696 176.870 0.018 0.000 1.117 112 L CA 1.333 56.202 54.840 0.048 0.000 0.782 112 L CB -0.890 41.186 42.059 0.029 0.000 0.914 112 L HN 0.254 nan 8.230 nan 0.000 0.441 113 D N -1.419 118.996 120.400 0.024 0.000 2.363 113 D HA -0.042 4.598 4.640 0.000 0.000 0.226 113 D C 2.181 178.484 176.300 0.005 0.000 1.020 113 D CA 0.989 54.994 54.000 0.009 0.000 0.892 113 D CB 0.195 41.002 40.800 0.012 0.000 0.900 113 D HN 0.431 nan 8.370 nan 0.000 0.531 114 S N -0.246 115.462 115.700 0.013 0.000 2.446 114 S HA -0.028 4.442 4.470 0.000 0.000 0.225 114 S C 1.899 176.497 174.600 -0.002 0.000 1.016 114 S CA 0.076 58.282 58.200 0.009 0.000 0.943 114 S CB -0.021 63.191 63.200 0.020 0.000 0.786 114 S HN 0.046 nan 8.310 nan 0.000 0.508 115 L N 1.861 123.078 121.223 -0.010 0.000 2.044 115 L HA 0.218 4.558 4.340 0.000 0.000 0.205 115 L C 2.009 178.850 176.870 -0.049 0.000 1.075 115 L CA 1.730 56.552 54.840 -0.030 0.000 0.747 115 L CB -2.566 39.466 42.059 -0.045 0.000 0.903 115 L HN 0.640 nan 8.230 nan 0.000 0.435 116 G N 0.423 109.191 108.800 -0.052 0.000 2.633 116 G HA2 -0.384 3.576 3.960 0.000 0.000 0.263 116 G HA3 -0.384 3.576 3.960 0.000 0.000 0.263 116 G C 0.822 175.658 174.900 -0.107 0.000 1.310 116 G CA 0.445 45.508 45.100 -0.062 0.000 0.914 116 G HN 0.309 nan 8.290 nan 0.000 0.569 117 K N 0.585 120.927 120.400 -0.097 0.000 2.442 117 K HA 0.186 4.506 4.320 0.000 0.000 0.198 117 K C 2.841 179.356 176.600 -0.142 0.000 1.042 117 K CA 1.171 57.377 56.287 -0.134 0.000 0.958 117 K CB -0.238 32.219 32.500 -0.071 0.000 0.766 117 K HN 0.644 nan 8.250 nan 0.000 0.474 118 A N 2.021 124.787 122.820 -0.090 0.000 1.835 118 A HA -0.168 4.152 4.320 0.000 0.000 0.215 118 A C 1.562 179.099 177.584 -0.077 0.000 1.199 118 A CA 1.301 53.311 52.037 -0.046 0.000 0.615 118 A CB -0.187 18.799 19.000 -0.023 0.000 0.838 118 A HN 0.200 nan 8.150 nan 0.000 0.444 119 E N -0.704 119.422 120.200 -0.123 0.000 2.359 119 E HA 0.261 4.611 4.350 0.000 0.000 0.187 119 E C 0.704 177.067 176.600 -0.395 0.000 1.081 119 E CA 0.450 56.766 56.400 -0.141 0.000 0.929 119 E CB -0.397 29.258 29.700 -0.076 0.000 1.086 119 E HN 0.833 nan 8.360 nan 0.000 0.462 120 G N 1.815 110.136 108.800 -0.798 0.000 2.149 120 G HA2 -0.252 3.708 3.960 0.000 0.000 0.235 120 G HA3 -0.252 3.708 3.960 0.000 0.000 0.235 120 G C 0.189 174.720 174.900 -0.615 0.000 1.018 120 G CA -0.183 44.060 45.100 -1.429 0.000 0.728 120 G HN 0.276 nan 8.290 nan 0.000 0.508 121 I N 0.000 120.360 120.570 -0.350 0.000 2.377 121 I HA 0.341 4.511 4.170 0.000 0.000 0.293 121 I C 1.267 177.304 176.117 -0.133 0.000 0.987 121 I CA -0.882 60.306 61.300 -0.187 0.000 1.185 121 I CB 1.539 39.465 38.000 -0.124 0.000 1.341 121 I HN 0.055 nan 8.210 nan 0.000 0.455 122 L N 5.597 126.770 121.223 -0.083 0.000 2.298 122 L HA 0.483 4.824 4.340 0.000 0.000 0.209 122 L C 0.641 177.497 176.870 -0.024 0.000 1.084 122 L CA 0.886 55.698 54.840 -0.045 0.000 0.816 122 L CB 0.158 42.205 42.059 -0.020 0.000 0.967 122 L HN 0.794 nan 8.230 nan 0.000 0.460 123 G N -1.916 106.874 108.800 -0.017 0.000 2.325 123 G HA2 0.410 4.370 3.960 0.000 0.000 0.297 123 G HA3 0.410 4.370 3.960 0.000 0.000 0.297 123 G C -1.446 173.463 174.900 0.016 0.000 1.448 123 G CA -0.015 45.084 45.100 -0.001 0.000 0.838 123 G HN 0.118 nan 8.290 nan 0.000 0.579 124 T N -0.986 113.581 114.554 0.022 0.000 3.032 124 T HA 0.659 5.009 4.350 0.000 0.000 0.312 124 T C -0.712 174.008 174.700 0.033 0.000 1.078 124 T CA -0.381 61.743 62.100 0.041 0.000 1.028 124 T CB 0.909 69.798 68.868 0.035 0.000 1.091 124 T HN 1.456 nan 8.240 nan 0.000 0.457 125 I N 2.116 122.709 120.570 0.039 0.000 2.509 125 I HA 0.951 5.121 4.170 0.000 0.000 0.293 125 I C -0.248 175.858 176.117 -0.019 0.000 1.020 125 I CA -1.347 59.951 61.300 -0.003 0.000 1.088 125 I CB 1.790 39.768 38.000 -0.037 0.000 1.267 125 I HN 0.801 nan 8.210 nan 0.000 0.430 126 A N 3.722 126.524 122.820 -0.029 0.000 2.356 126 A HA 0.928 5.249 4.320 0.000 0.000 0.323 126 A C 0.115 177.660 177.584 -0.066 0.000 1.119 126 A CA -0.092 51.926 52.037 -0.033 0.000 0.790 126 A CB 1.435 20.436 19.000 0.002 0.000 1.273 126 A HN 0.994 nan 8.150 nan 0.000 0.452 127 G N -0.509 108.244 108.800 -0.079 0.000 3.441 127 G HA2 0.375 4.335 3.960 0.000 0.000 0.195 127 G HA3 0.375 4.335 3.960 0.000 0.000 0.195 127 G C 0.270 175.142 174.900 -0.048 0.000 1.633 127 G CA 0.931 45.980 45.100 -0.085 0.000 0.895 127 G HN 0.600 nan 8.290 nan 0.000 0.654 128 D N -1.073 119.301 120.400 -0.043 0.000 2.379 128 D HA 0.087 4.727 4.640 0.000 0.000 0.218 128 D C 0.632 176.928 176.300 -0.007 0.000 1.006 128 D CA 1.146 55.133 54.000 -0.021 0.000 0.893 128 D CB 0.395 41.184 40.800 -0.019 0.000 1.019 128 D HN 0.321 nan 8.370 nan 0.000 0.503 129 D N -1.786 118.607 120.400 -0.011 0.000 2.640 129 D HA 0.139 4.780 4.640 0.000 0.000 0.282 129 D C -0.676 175.621 176.300 -0.005 0.000 1.558 129 D CA -0.202 53.807 54.000 0.014 0.000 0.820 129 D CB -0.050 40.771 40.800 0.035 0.000 1.243 129 D HN -0.128 nan 8.370 nan 0.000 0.456 130 T N 0.314 114.839 114.554 -0.048 0.000 2.916 130 T HA 0.658 5.008 4.350 0.000 0.000 0.305 130 T C -0.662 174.026 174.700 -0.020 0.000 1.119 130 T CA -0.539 61.508 62.100 -0.088 0.000 1.008 130 T CB 1.948 70.706 68.868 -0.184 0.000 1.129 130 T HN 0.056 nan 8.240 nan 0.000 0.480 131 I N 2.001 122.620 120.570 0.083 0.000 2.582 131 I HA 0.560 4.730 4.170 0.000 0.000 0.292 131 I C -1.344 174.984 176.117 0.352 0.000 1.066 131 I CA -0.880 60.500 61.300 0.133 0.000 1.053 131 I CB 1.912 39.989 38.000 0.128 0.000 1.241 131 I HN 0.415 nan 8.210 nan 0.000 0.421 132 F N 2.674 122.618 119.950 -0.010 0.000 2.508 132 F HA 0.689 5.216 4.527 0.000 0.000 0.325 132 F C 0.388 176.188 175.800 -0.001 0.000 1.090 132 F CA -1.045 56.953 58.000 -0.004 0.000 0.945 132 F CB 2.161 41.157 39.000 -0.008 0.000 1.156 132 F HN 0.278 nan 8.300 nan 0.000 0.463 133 T N 1.329 115.972 114.554 0.148 0.000 2.956 133 T HA 0.690 5.040 4.350 0.000 0.000 0.312 133 T C -1.110 173.614 174.700 0.039 0.000 1.151 133 T CA -0.435 61.710 62.100 0.075 0.000 1.024 133 T CB 1.273 70.162 68.868 0.035 0.000 1.140 133 T HN 0.738 nan 8.240 nan 0.000 0.473 134 T N 2.900 117.471 114.554 0.027 0.000 2.893 134 T HA 0.765 5.115 4.350 0.000 0.000 0.291 134 T C -3.034 171.666 174.700 0.000 0.000 1.028 134 T CA -1.890 60.220 62.100 0.017 0.000 0.995 134 T CB 1.887 70.769 68.868 0.023 0.000 1.051 134 T HN 0.518 nan 8.240 nan 0.000 0.470 135 P HA 0.407 nan 4.420 nan 0.000 0.275 135 P C -0.118 177.179 177.300 -0.005 0.000 1.228 135 P CA -0.314 62.785 63.100 -0.002 0.000 0.786 135 P CB 0.689 32.443 31.700 0.090 0.000 0.927 136 A N 2.777 125.546 122.820 -0.085 0.000 2.292 136 A HA 0.123 4.443 4.320 0.000 0.000 0.265 136 A C 0.715 178.373 177.584 0.123 0.000 1.133 136 A CA -0.195 51.824 52.037 -0.030 0.000 0.807 136 A CB -0.661 18.257 19.000 -0.136 0.000 1.102 136 A HN 0.684 nan 8.150 nan 0.000 0.502 137 N N -0.862 117.914 118.700 0.127 0.000 2.407 137 N HA 0.328 5.068 4.740 0.000 0.000 0.250 137 N C 1.205 176.863 175.510 0.247 0.000 1.236 137 N CA 2.048 55.185 53.050 0.146 0.000 0.879 137 N CB 0.418 38.963 38.487 0.096 0.000 1.088 137 N HN 1.541 nan 8.380 nan 0.000 0.450 138 G N 1.723 110.614 108.800 0.152 0.000 2.640 138 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 138 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 138 G C 0.100 175.015 174.900 0.025 0.000 1.222 138 G CA 0.322 45.459 45.100 0.062 0.000 0.729 138 G HN 0.519 nan 8.290 nan 0.000 0.516 139 F N 2.982 122.938 119.950 0.011 0.000 2.410 139 F HA 0.555 5.082 4.527 0.000 0.000 0.334 139 F C 1.460 177.271 175.800 0.018 0.000 1.134 139 F CA 0.209 58.219 58.000 0.016 0.000 1.227 139 F CB 0.899 39.910 39.000 0.018 0.000 1.194 139 F HN 0.370 nan 8.300 nan 0.000 0.571 140 T N -1.810 112.855 114.554 0.185 0.000 2.897 140 T HA 0.395 4.745 4.350 0.000 0.000 0.278 140 T C 0.899 175.688 174.700 0.148 0.000 0.981 140 T CA -0.794 61.377 62.100 0.118 0.000 0.973 140 T CB 1.173 70.086 68.868 0.075 0.000 1.092 140 T HN 0.266 nan 8.240 nan 0.000 0.543 141 V N 0.941 120.919 119.914 0.106 0.000 2.548 141 V HA -0.043 4.077 4.120 0.000 0.000 0.249 141 V C 2.827 179.079 176.094 0.264 0.000 1.055 141 V CA 1.794 64.178 62.300 0.139 0.000 1.065 141 V CB -0.930 30.928 31.823 0.058 0.000 0.681 141 V HN 0.976 nan 8.190 nan 0.000 0.462 142 K N 0.245 120.807 120.400 0.271 0.000 2.057 142 K HA -0.239 4.081 4.320 0.000 0.000 0.207 142 K C 1.764 178.529 176.600 0.275 0.000 1.049 142 K CA 1.996 58.501 56.287 0.363 0.000 0.931 142 K CB -0.173 32.494 32.500 0.277 0.000 0.714 142 K HN 0.458 nan 8.250 nan 0.000 0.440 143 D N 1.152 121.679 120.400 0.211 0.000 2.097 143 D HA -0.182 4.458 4.640 0.000 0.000 0.197 143 D C 1.891 178.299 176.300 0.181 0.000 0.984 143 D CA 0.640 54.756 54.000 0.193 0.000 0.826 143 D CB -0.271 40.668 40.800 0.233 0.000 0.973 143 D HN 0.165 nan 8.370 nan 0.000 0.460 144 L N 0.113 121.445 121.223 0.182 0.000 2.083 144 L HA -0.211 4.129 4.340 0.000 0.000 0.209 144 L C 2.289 179.208 176.870 0.082 0.000 1.083 144 L CA 1.327 56.226 54.840 0.099 0.000 0.752 144 L CB -0.405 41.703 42.059 0.082 0.000 0.899 144 L HN 0.082 nan 8.230 nan 0.000 0.433 145 Y N 1.122 121.425 120.300 0.005 0.000 2.114 145 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 145 Y C 2.544 178.386 175.900 -0.096 0.000 1.143 145 Y CA 1.743 59.800 58.100 -0.072 0.000 1.135 145 Y CB -0.198 38.187 38.460 -0.126 0.000 0.980 145 Y HN 0.130 nan 8.280 nan 0.000 0.499 146 E N 0.332 120.467 120.200 -0.109 0.000 2.338 146 E HA -0.120 4.230 4.350 0.000 0.000 0.197 146 E C 2.196 178.703 176.600 -0.155 0.000 1.007 146 E CA 0.826 57.106 56.400 -0.199 0.000 0.849 146 E CB -0.349 29.329 29.700 -0.037 0.000 0.774 146 E HN 0.600 nan 8.360 nan 0.000 0.506 147 A N 0.894 123.656 122.820 -0.097 0.000 1.854 147 A HA -0.096 4.224 4.320 0.000 0.000 0.214 147 A C 2.256 179.751 177.584 -0.148 0.000 1.192 147 A CA 0.874 52.864 52.037 -0.078 0.000 0.611 147 A CB -0.577 18.395 19.000 -0.047 0.000 0.832 147 A HN 0.203 nan 8.150 nan 0.000 0.442 148 I N 0.025 120.454 120.570 -0.234 0.000 2.567 148 I HA -0.197 3.973 4.170 0.000 0.000 0.257 148 I C 2.046 177.929 176.117 -0.389 0.000 1.184 148 I CA 0.528 61.593 61.300 -0.392 0.000 1.451 148 I CB -0.173 37.517 38.000 -0.517 0.000 1.089 148 I HN 0.245 nan 8.210 nan 0.000 0.441 149 L N 0.108 121.115 121.223 -0.360 0.000 2.102 149 L HA -0.021 4.319 4.340 0.000 0.000 0.202 149 L C 1.255 178.057 176.870 -0.114 0.000 1.076 149 L CA 1.444 56.120 54.840 -0.274 0.000 0.761 149 L CB -0.868 40.936 42.059 -0.425 0.000 0.921 149 L HN 0.194 nan 8.230 nan 0.000 0.444 150 E N 0.796 120.930 120.200 -0.109 0.000 2.261 150 E HA 0.168 4.518 4.350 0.000 0.000 0.308 150 E C 0.741 177.330 176.600 -0.018 0.000 1.400 150 E CA 0.073 56.446 56.400 -0.046 0.000 1.542 150 E CB 0.230 29.907 29.700 -0.039 0.000 1.369 150 E HN 0.315 nan 8.360 nan 0.000 0.493 151 L N -2.494 118.741 121.223 0.019 0.000 2.203 151 L HA 0.183 4.523 4.340 0.000 0.000 0.254 151 L C -0.277 176.705 176.870 0.187 0.000 1.162 151 L CA 0.097 54.975 54.840 0.063 0.000 1.407 151 L CB -0.027 42.044 42.059 0.021 0.000 2.645 151 L HN -0.048 nan 8.230 nan 0.000 0.525 152 F N 0.000 119.920 119.950 -0.050 0.000 0.000 152 F HA 0.000 4.527 4.527 0.000 0.000 0.000 152 F CA 0.000 57.976 58.000 -0.040 0.000 0.000 152 F CB 0.000 38.971 39.000 -0.049 0.000 0.000 152 F HN 0.000 nan 8.300 nan 0.000 0.000