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 2vma_1_B DATA FIRST_RESID 66 DATA SEQUENCE PDLALITRQL ATLVQSGXPL EECLRAVAEQ SEKPRIRTXL VAVRAKVTEG DATA SEQUENCE YTLSDSLGDY PHVFDELFRS XVAAGEKSGH LDSVLERLAD YAENRQKXRS DATA SEQUENCE KLQQASENLY PQ 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 66 P HA 0.000 nan 4.420 nan 0.000 0.216 66 P C 0.000 177.289 177.300 -0.018 0.000 1.155 66 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 66 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 67 D N 0.464 120.846 120.400 -0.031 0.000 2.123 67 D HA -0.042 4.599 4.640 0.000 0.000 0.200 67 D C 1.846 178.123 176.300 -0.038 0.000 0.976 67 D CA 0.839 54.817 54.000 -0.035 0.000 0.831 67 D CB 0.003 40.773 40.800 -0.051 0.000 0.974 67 D HN 0.079 nan 8.370 nan 0.000 0.469 68 L N 1.130 122.317 121.223 -0.060 0.000 2.042 68 L HA -0.109 4.231 4.340 0.000 0.000 0.210 68 L C 2.107 179.004 176.870 0.045 0.000 1.076 68 L CA 1.835 56.645 54.840 -0.051 0.000 0.749 68 L CB -0.897 41.107 42.059 -0.091 0.000 0.893 68 L HN -0.031 nan 8.230 nan 0.000 0.432 69 A N -0.645 122.197 122.820 0.037 0.000 1.883 69 A HA -0.225 4.095 4.320 0.000 0.000 0.217 69 A C 2.253 179.874 177.584 0.063 0.000 1.186 69 A CA 2.048 54.120 52.037 0.059 0.000 0.624 69 A CB -1.092 17.922 19.000 0.023 0.000 0.822 69 A HN 0.503 nan 8.150 nan 0.000 0.444 70 L N 0.833 122.079 121.223 0.038 0.000 1.976 70 L HA -0.169 4.171 4.340 0.000 0.000 0.209 70 L C 2.421 179.323 176.870 0.054 0.000 1.071 70 L CA 2.493 57.354 54.840 0.035 0.000 0.746 70 L CB -0.676 41.394 42.059 0.017 0.000 0.890 70 L HN 0.599 nan 8.230 nan 0.000 0.432 71 I N -3.524 117.082 120.570 0.060 0.000 2.286 71 I HA -0.216 3.954 4.170 0.000 0.000 0.248 71 I C 2.018 178.212 176.117 0.130 0.000 1.115 71 I CA 1.913 63.263 61.300 0.083 0.000 1.392 71 I CB -1.268 36.781 38.000 0.081 0.000 1.065 71 I HN 0.220 nan 8.210 nan 0.000 0.418 72 T N 0.746 115.406 114.554 0.177 0.000 2.777 72 T HA -0.128 4.222 4.350 0.000 0.000 0.266 72 T C 1.935 176.721 174.700 0.143 0.000 1.040 72 T CA 1.727 63.966 62.100 0.233 0.000 1.141 72 T CB -0.320 68.760 68.868 0.354 0.000 0.868 72 T HN 0.298 nan 8.240 nan 0.000 0.444 73 R N 1.594 122.158 120.500 0.107 0.000 2.083 73 R HA -0.077 4.263 4.340 0.000 0.000 0.237 73 R C 2.374 178.709 176.300 0.057 0.000 1.137 73 R CA 1.748 57.890 56.100 0.071 0.000 0.951 73 R CB -0.689 29.643 30.300 0.053 0.000 0.851 73 R HN 0.489 nan 8.270 nan 0.000 0.434 74 Q N -0.512 119.322 119.800 0.056 0.000 2.061 74 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 74 Q C 2.021 178.048 176.000 0.045 0.000 0.984 74 Q CA 1.640 57.470 55.803 0.044 0.000 0.846 74 Q CB -0.305 28.457 28.738 0.040 0.000 0.902 74 Q HN 0.248 nan 8.270 nan 0.000 0.421 75 L N 0.674 121.933 121.223 0.060 0.000 2.017 75 L HA -0.123 4.217 4.340 0.000 0.000 0.208 75 L C 2.200 179.096 176.870 0.044 0.000 1.073 75 L CA 2.077 56.950 54.840 0.054 0.000 0.745 75 L CB -0.906 41.198 42.059 0.075 0.000 0.894 75 L HN 0.144 nan 8.230 nan 0.000 0.432 76 A N -1.712 121.138 122.820 0.050 0.000 1.908 76 A HA -0.237 4.083 4.320 0.000 0.000 0.218 76 A C 2.269 179.870 177.584 0.028 0.000 1.181 76 A CA 2.451 54.509 52.037 0.035 0.000 0.627 76 A CB -1.210 17.813 19.000 0.039 0.000 0.818 76 A HN 0.519 nan 8.150 nan 0.000 0.445 77 T N 0.242 114.814 114.554 0.030 0.000 2.777 77 T HA -0.032 4.318 4.350 0.000 0.000 0.266 77 T C 1.820 176.532 174.700 0.019 0.000 1.040 77 T CA 1.431 63.545 62.100 0.023 0.000 1.141 77 T CB -0.318 68.564 68.868 0.023 0.000 0.868 77 T HN 0.369 nan 8.240 nan 0.000 0.444 78 L N 0.525 121.760 121.223 0.021 0.000 2.044 78 L HA -0.029 4.311 4.340 0.000 0.000 0.205 78 L C 2.692 179.570 176.870 0.014 0.000 1.075 78 L CA 0.757 55.607 54.840 0.017 0.000 0.747 78 L CB -0.683 41.387 42.059 0.018 0.000 0.903 78 L HN 0.104 nan 8.230 nan 0.000 0.435 79 V N -0.256 119.667 119.914 0.015 0.000 2.332 79 V HA -0.330 3.791 4.120 0.000 0.000 0.248 79 V C 2.439 178.539 176.094 0.011 0.000 1.055 79 V CA 1.793 64.100 62.300 0.011 0.000 1.038 79 V CB -0.546 31.284 31.823 0.011 0.000 0.651 79 V HN 0.506 nan 8.190 nan 0.000 0.450 80 Q N 0.061 119.869 119.800 0.013 0.000 2.224 80 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 80 Q C 2.368 178.375 176.000 0.011 0.000 0.970 80 Q CA 1.551 57.362 55.803 0.013 0.000 0.865 80 Q CB -0.233 28.514 28.738 0.015 0.000 0.922 80 Q HN 0.816 nan 8.270 nan 0.000 0.445 81 S N -0.649 115.058 115.700 0.011 0.000 2.469 81 S HA 0.082 4.552 4.470 0.000 0.000 0.238 81 S C 0.993 175.598 174.600 0.007 0.000 0.998 81 S CA 0.404 58.610 58.200 0.009 0.000 0.957 81 S CB -0.190 63.016 63.200 0.009 0.000 0.764 81 S HN 0.504 nan 8.310 nan 0.000 0.514 85 L N 1.782 123.007 121.223 0.003 0.000 1.997 85 L HA -0.200 4.141 4.340 0.000 0.000 0.216 85 L C 2.086 178.961 176.870 0.008 0.000 1.074 85 L CA 2.582 57.425 54.840 0.005 0.000 0.763 85 L CB -0.326 41.735 42.059 0.003 0.000 0.890 85 L HN 0.723 nan 8.230 nan 0.000 0.434 86 E N -0.060 120.145 120.200 0.009 0.000 2.070 86 E HA -0.334 4.016 4.350 0.000 0.000 0.197 86 E C 2.081 178.688 176.600 0.011 0.000 1.004 86 E CA 2.161 58.569 56.400 0.013 0.000 0.805 86 E CB -0.253 29.455 29.700 0.013 0.000 0.744 86 E HN 0.765 nan 8.360 nan 0.000 0.451 87 E N -0.539 119.667 120.200 0.009 0.000 2.072 87 E HA -0.140 4.211 4.350 0.000 0.000 0.191 87 E C 2.340 178.946 176.600 0.010 0.000 0.985 87 E CA 1.509 57.914 56.400 0.009 0.000 0.801 87 E CB -0.076 29.629 29.700 0.007 0.000 0.750 87 E HN 0.384 nan 8.360 nan 0.000 0.452 88 C N 0.256 119.562 119.300 0.011 0.000 2.413 88 C HA -0.128 4.332 4.460 0.000 0.000 0.276 88 C C 2.534 177.533 174.990 0.014 0.000 1.236 88 C CA 0.479 59.505 59.018 0.013 0.000 1.735 88 C CB -1.004 26.744 27.740 0.014 0.000 2.031 88 C HN 0.442 nan 8.230 nan 0.000 0.474 89 L N 0.676 121.907 121.223 0.013 0.000 2.083 89 L HA -0.147 4.193 4.340 0.000 0.000 0.209 89 L C 2.815 179.691 176.870 0.011 0.000 1.083 89 L CA 1.523 56.370 54.840 0.012 0.000 0.752 89 L CB -0.617 41.447 42.059 0.009 0.000 0.899 89 L HN 0.337 nan 8.230 nan 0.000 0.433 90 R N 0.750 121.256 120.500 0.011 0.000 2.073 90 R HA -0.161 4.179 4.340 0.000 0.000 0.234 90 R C 2.267 178.573 176.300 0.010 0.000 1.134 90 R CA 1.699 57.805 56.100 0.010 0.000 0.952 90 R CB -0.505 29.802 30.300 0.011 0.000 0.850 90 R HN 0.261 nan 8.270 nan 0.000 0.433 91 A N 0.160 122.986 122.820 0.011 0.000 1.877 91 A HA -0.096 4.224 4.320 0.000 0.000 0.216 91 A C 2.345 179.936 177.584 0.012 0.000 1.186 91 A CA 1.816 53.859 52.037 0.011 0.000 0.620 91 A CB -0.725 18.282 19.000 0.012 0.000 0.822 91 A HN 0.223 nan 8.150 nan 0.000 0.443 92 V N -0.140 119.783 119.914 0.014 0.000 2.343 92 V HA -0.228 3.892 4.120 0.000 0.000 0.247 92 V C 3.031 179.131 176.094 0.011 0.000 1.051 92 V CA 1.854 64.164 62.300 0.017 0.000 1.036 92 V CB -1.322 30.517 31.823 0.026 0.000 0.654 92 V HN 0.619 nan 8.190 nan 0.000 0.451 93 A N -0.149 122.675 122.820 0.007 0.000 1.877 93 A HA -0.247 4.073 4.320 0.000 0.000 0.216 93 A C 2.173 179.758 177.584 0.002 0.000 1.186 93 A CA 1.909 53.947 52.037 0.001 0.000 0.620 93 A CB -0.482 18.518 19.000 0.000 0.000 0.822 93 A HN 0.616 nan 8.150 nan 0.000 0.443 94 E N -0.558 119.645 120.200 0.004 0.000 2.274 94 E HA -0.146 4.204 4.350 0.000 0.000 0.194 94 E C 1.753 178.355 176.600 0.004 0.000 0.996 94 E CA 0.909 57.312 56.400 0.004 0.000 0.840 94 E CB -0.081 29.622 29.700 0.006 0.000 0.772 94 E HN 0.728 nan 8.360 nan 0.000 0.491 95 Q N 0.191 119.994 119.800 0.005 0.000 2.360 95 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 95 Q C 0.351 176.353 176.000 0.003 0.000 0.915 95 Q CA -0.186 55.620 55.803 0.005 0.000 0.943 95 Q CB 0.834 29.576 28.738 0.008 0.000 1.064 95 Q HN -0.091 nan 8.270 nan 0.000 0.511 96 S N 0.491 116.191 115.700 0.001 0.000 2.545 96 S HA 0.057 4.527 4.470 0.000 0.000 0.275 96 S C 0.707 175.305 174.600 -0.005 0.000 1.299 96 S CA -0.328 57.870 58.200 -0.003 0.000 1.048 96 S CB 0.845 64.041 63.200 -0.007 0.000 0.938 96 S HN 0.219 nan 8.310 nan 0.000 0.496 97 E N 2.338 122.534 120.200 -0.006 0.000 2.371 97 E HA 0.049 4.400 4.350 0.000 0.000 0.194 97 E C -0.085 176.509 176.600 -0.009 0.000 1.012 97 E CA 0.512 56.908 56.400 -0.007 0.000 0.860 97 E CB 0.239 29.935 29.700 -0.006 0.000 0.811 97 E HN 0.378 nan 8.360 nan 0.000 0.502 98 K N 1.282 121.675 120.400 -0.013 0.000 2.281 98 K HA 0.173 4.493 4.320 0.000 0.000 0.272 98 K C -2.127 174.464 176.600 -0.016 0.000 1.048 98 K CA -2.055 54.223 56.287 -0.016 0.000 0.898 98 K CB 1.396 33.882 32.500 -0.024 0.000 1.128 98 K HN -0.188 nan 8.250 nan 0.000 0.460 99 P HA -0.152 nan 4.420 nan 0.000 0.216 99 P C 1.045 178.340 177.300 -0.010 0.000 1.154 99 P CA 1.392 64.488 63.100 -0.007 0.000 0.865 99 P CB 0.270 31.968 31.700 -0.003 0.000 0.789 100 R N -0.810 119.683 120.500 -0.012 0.000 2.105 100 R HA -0.098 4.242 4.340 0.000 0.000 0.239 100 R C 2.364 178.640 176.300 -0.039 0.000 1.135 100 R CA 1.290 57.382 56.100 -0.012 0.000 0.967 100 R CB -0.975 29.319 30.300 -0.011 0.000 0.861 100 R HN 0.282 nan 8.270 nan 0.000 0.442 101 I N 0.156 120.696 120.570 -0.049 0.000 2.286 101 I HA -0.243 3.927 4.170 0.000 0.000 0.245 101 I C 2.835 178.915 176.117 -0.062 0.000 1.104 101 I CA 0.958 62.215 61.300 -0.071 0.000 1.397 101 I CB -0.299 37.667 38.000 -0.057 0.000 1.072 101 I HN 0.161 nan 8.210 nan 0.000 0.417 102 R N 0.718 121.197 120.500 -0.035 0.000 2.083 102 R HA -0.108 4.232 4.340 0.000 0.000 0.237 102 R C 1.129 177.415 176.300 -0.023 0.000 1.137 102 R CA 1.319 57.405 56.100 -0.023 0.000 0.951 102 R CB -0.333 29.960 30.300 -0.011 0.000 0.851 102 R HN 0.227 nan 8.270 nan 0.000 0.434 106 V N 1.202 121.111 119.914 -0.010 0.000 2.343 106 V HA -0.244 3.876 4.120 0.000 0.000 0.247 106 V C 2.689 178.801 176.094 0.031 0.000 1.051 106 V CA 2.387 64.695 62.300 0.012 0.000 1.036 106 V CB -0.668 31.164 31.823 0.015 0.000 0.654 106 V HN 0.489 nan 8.190 nan 0.000 0.451 107 A N -0.223 122.625 122.820 0.046 0.000 1.877 107 A HA -0.157 4.163 4.320 0.000 0.000 0.216 107 A C 2.402 180.040 177.584 0.090 0.000 1.186 107 A CA 2.084 54.175 52.037 0.090 0.000 0.620 107 A CB -0.701 18.408 19.000 0.182 0.000 0.822 107 A HN 0.327 nan 8.150 nan 0.000 0.443 108 V N 0.167 120.126 119.914 0.073 0.000 2.343 108 V HA -0.259 3.861 4.120 0.000 0.000 0.247 108 V C 2.665 178.786 176.094 0.044 0.000 1.051 108 V CA 2.286 64.622 62.300 0.060 0.000 1.036 108 V CB -0.822 31.006 31.823 0.008 0.000 0.654 108 V HN 0.686 nan 8.190 nan 0.000 0.451 109 R N 0.376 120.895 120.500 0.031 0.000 2.083 109 R HA -0.202 4.138 4.340 0.000 0.000 0.237 109 R C 2.328 178.658 176.300 0.049 0.000 1.137 109 R CA 1.881 58.001 56.100 0.033 0.000 0.951 109 R CB -0.538 29.776 30.300 0.023 0.000 0.851 109 R HN 0.463 nan 8.270 nan 0.000 0.434 110 A N 1.524 124.376 122.820 0.053 0.000 1.917 110 A HA -0.188 4.133 4.320 0.000 0.000 0.219 110 A C 2.028 179.672 177.584 0.099 0.000 1.182 110 A CA 1.645 53.721 52.037 0.064 0.000 0.633 110 A CB -0.404 18.631 19.000 0.059 0.000 0.819 110 A HN 0.257 nan 8.150 nan 0.000 0.448 111 K N -0.423 120.045 120.400 0.112 0.000 2.057 111 K HA -0.044 4.276 4.320 0.000 0.000 0.206 111 K C 2.035 178.787 176.600 0.253 0.000 1.050 111 K CA 1.254 57.663 56.287 0.203 0.000 0.935 111 K CB -0.803 31.733 32.500 0.059 0.000 0.715 111 K HN 0.359 nan 8.250 nan 0.000 0.439 112 V N 1.848 121.846 119.914 0.139 0.000 2.295 112 V HA -0.263 3.857 4.120 0.000 0.000 0.246 112 V C 2.723 178.859 176.094 0.072 0.000 1.049 112 V CA 2.480 64.841 62.300 0.100 0.000 1.024 112 V CB -1.071 30.785 31.823 0.056 0.000 0.648 112 V HN 0.548 nan 8.190 nan 0.000 0.447 113 T N -1.549 113.042 114.554 0.062 0.000 2.833 113 T HA -0.231 4.119 4.350 0.000 0.000 0.269 113 T C 1.488 176.206 174.700 0.031 0.000 1.054 113 T CA 1.745 63.868 62.100 0.038 0.000 1.135 113 T CB -0.475 68.414 68.868 0.035 0.000 0.869 113 T HN 0.608 nan 8.240 nan 0.000 0.466 114 E N 0.882 121.119 120.200 0.061 0.000 2.511 114 E HA 0.287 4.637 4.350 0.000 0.000 0.196 114 E C 1.556 178.093 176.600 -0.105 0.000 1.066 114 E CA 0.239 56.651 56.400 0.020 0.000 0.871 114 E CB -0.308 29.466 29.700 0.123 0.000 0.863 114 E HN 0.750 nan 8.360 nan 0.000 0.520 115 G N 0.378 109.139 108.800 -0.066 0.000 2.176 115 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 115 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 115 G C -0.229 174.580 174.900 -0.151 0.000 0.986 115 G CA -0.347 44.680 45.100 -0.121 0.000 0.643 115 G HN 0.201 nan 8.290 nan 0.000 0.522 116 Y N 2.353 122.653 120.300 0.000 0.000 2.411 116 Y HA 0.425 4.975 4.550 0.000 0.000 0.333 116 Y C 1.791 177.689 175.900 -0.003 0.000 1.186 116 Y CA 0.502 58.602 58.100 0.000 0.000 1.381 116 Y CB 0.530 38.993 38.460 0.005 0.000 1.273 116 Y HN 0.293 nan 8.280 nan 0.000 0.546 117 T N 0.196 114.844 114.554 0.156 0.000 2.856 117 T HA 0.048 4.398 4.350 0.000 0.000 0.306 117 T C 1.030 175.773 174.700 0.072 0.000 1.062 117 T CA -0.744 61.405 62.100 0.081 0.000 1.083 117 T CB 0.712 69.612 68.868 0.053 0.000 0.984 117 T HN 0.650 nan 8.240 nan 0.000 0.542 118 L N 1.810 123.052 121.223 0.033 0.000 2.056 118 L HA -0.033 4.307 4.340 0.000 0.000 0.207 118 L C 2.774 179.638 176.870 -0.009 0.000 1.078 118 L CA 2.461 57.304 54.840 0.005 0.000 0.749 118 L CB -1.309 40.742 42.059 -0.013 0.000 0.901 118 L HN 0.973 nan 8.230 nan 0.000 0.433 119 S N -1.309 114.395 115.700 0.006 0.000 2.359 119 S HA -0.257 4.213 4.470 0.000 0.000 0.224 119 S C 1.875 176.487 174.600 0.020 0.000 1.035 119 S CA 1.292 59.501 58.200 0.015 0.000 1.018 119 S CB -1.009 62.204 63.200 0.021 0.000 0.876 119 S HN 0.598 nan 8.310 nan 0.000 0.448 120 D N 1.672 122.092 120.400 0.033 0.000 2.097 120 D HA -0.067 4.573 4.640 0.000 0.000 0.195 120 D C 2.068 178.364 176.300 -0.008 0.000 0.989 120 D CA 1.715 55.733 54.000 0.030 0.000 0.827 120 D CB -0.476 40.374 40.800 0.083 0.000 0.966 120 D HN 0.453 nan 8.370 nan 0.000 0.456 121 S N -0.214 115.486 115.700 -0.001 0.000 2.368 121 S HA -0.109 4.361 4.470 0.000 0.000 0.225 121 S C 2.145 176.772 174.600 0.046 0.000 1.030 121 S CA 0.618 58.809 58.200 -0.014 0.000 0.999 121 S CB -0.362 62.848 63.200 0.017 0.000 0.844 121 S HN 0.336 nan 8.310 nan 0.000 0.459 122 L N 1.302 122.526 121.223 0.003 0.000 2.265 122 L HA -0.064 4.276 4.340 0.000 0.000 0.215 122 L C 2.665 179.617 176.870 0.137 0.000 1.117 122 L CA 0.890 55.736 54.840 0.009 0.000 0.782 122 L CB -1.190 40.693 42.059 -0.292 0.000 0.914 122 L HN 0.434 nan 8.230 nan 0.000 0.441 123 G N -0.301 108.529 108.800 0.051 0.000 2.479 123 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 123 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 123 G C 1.023 175.889 174.900 -0.056 0.000 1.115 123 G CA 0.669 45.775 45.100 0.011 0.000 0.757 123 G HN 0.328 nan 8.290 nan 0.000 0.560 124 D N -0.840 119.500 120.400 -0.100 0.000 2.363 124 D HA 0.037 4.677 4.640 0.000 0.000 0.220 124 D C -0.137 175.786 176.300 -0.629 0.000 0.994 124 D CA 0.460 54.246 54.000 -0.358 0.000 0.890 124 D CB 0.026 40.556 40.800 -0.450 0.000 0.906 124 D HN 0.492 nan 8.370 nan 0.000 0.530 125 Y N -0.523 119.799 120.300 0.037 0.000 2.470 125 Y HA 0.227 4.777 4.550 0.000 0.000 0.352 125 Y C -1.678 174.227 175.900 0.008 0.000 0.967 125 Y CA -1.635 56.494 58.100 0.048 0.000 1.121 125 Y CB 1.310 39.860 38.460 0.150 0.000 1.149 125 Y HN -0.087 nan 8.280 nan 0.000 0.641 126 P HA -0.146 nan 4.420 nan 0.000 0.226 126 P C 0.874 178.087 177.300 -0.145 0.000 1.153 126 P CA 1.589 64.622 63.100 -0.111 0.000 0.777 126 P CB 0.414 31.974 31.700 -0.235 0.000 0.794 127 H N -0.963 118.112 119.070 0.008 0.000 2.548 127 H HA 0.102 4.658 4.556 0.000 0.000 0.268 127 H C 1.828 177.092 175.328 -0.106 0.000 0.975 127 H CA 0.582 56.611 56.048 -0.032 0.000 1.195 127 H CB -0.237 29.511 29.762 -0.023 0.000 1.397 127 H HN 0.058 nan 8.280 nan 0.000 0.572 128 V N -0.457 119.394 119.914 -0.106 0.000 2.672 128 V HA 0.022 4.142 4.120 0.000 0.000 0.242 128 V C 0.153 175.815 176.094 -0.720 0.000 1.059 128 V CA 0.728 62.742 62.300 -0.476 0.000 1.081 128 V CB 0.100 31.477 31.823 -0.743 0.000 0.752 128 V HN 0.000 nan 8.190 nan 0.000 0.472 129 F N 2.243 122.088 119.950 -0.175 0.000 2.347 129 F HA 0.476 5.003 4.527 0.000 0.000 0.366 129 F C 0.208 175.962 175.800 -0.076 0.000 1.107 129 F CA -1.990 55.814 58.000 -0.328 0.000 1.058 129 F CB 0.403 39.177 39.000 -0.377 0.000 1.236 129 F HN 0.170 nan 8.300 nan 0.000 0.456 130 D N 0.946 121.430 120.400 0.141 0.000 2.414 130 D HA 0.021 4.661 4.640 0.000 0.000 0.251 130 D C 1.162 177.566 176.300 0.173 0.000 1.252 130 D CA -0.388 53.694 54.000 0.137 0.000 0.999 130 D CB 0.553 41.425 40.800 0.120 0.000 1.093 130 D HN 0.621 nan 8.370 nan 0.000 0.515 131 E N -1.168 119.099 120.200 0.112 0.000 2.085 131 E HA -0.198 4.152 4.350 0.000 0.000 0.194 131 E C 1.933 178.593 176.600 0.100 0.000 0.994 131 E CA 0.641 57.097 56.400 0.093 0.000 0.801 131 E CB -0.093 29.640 29.700 0.055 0.000 0.743 131 E HN 0.405 nan 8.360 nan 0.000 0.453 132 L N 0.301 121.579 121.223 0.092 0.000 2.046 132 L HA -0.105 4.235 4.340 0.000 0.000 0.208 132 L C 2.057 178.973 176.870 0.077 0.000 1.077 132 L CA 1.699 56.567 54.840 0.046 0.000 0.747 132 L CB -0.856 41.197 42.059 -0.011 0.000 0.896 132 L HN 0.252 nan 8.230 nan 0.000 0.432 133 F N 0.353 120.315 119.950 0.020 0.000 2.069 133 F HA -0.282 4.246 4.527 0.000 0.000 0.298 133 F C 2.602 178.426 175.800 0.039 0.000 1.113 133 F CA 1.913 59.948 58.000 0.059 0.000 1.214 133 F CB -0.118 38.987 39.000 0.176 0.000 0.978 133 F HN 0.019 nan 8.300 nan 0.000 0.474 134 R N 0.022 120.750 120.500 0.381 0.000 2.092 134 R HA -0.041 4.299 4.340 0.000 0.000 0.231 134 R C 1.443 177.796 176.300 0.088 0.000 1.119 134 R CA 0.768 57.007 56.100 0.232 0.000 0.970 134 R CB -0.644 29.767 30.300 0.185 0.000 0.864 134 R HN 0.179 nan 8.270 nan 0.000 0.440 138 A N 0.849 123.661 122.820 -0.013 0.000 1.892 138 A HA -0.093 4.227 4.320 0.000 0.000 0.218 138 A C 2.261 179.842 177.584 -0.005 0.000 1.188 138 A CA 3.235 55.271 52.037 -0.002 0.000 0.631 138 A CB -0.805 18.200 19.000 0.008 0.000 0.822 138 A HN 1.062 nan 8.150 nan 0.000 0.447 139 A N -0.656 122.158 122.820 -0.010 0.000 1.908 139 A HA 0.081 4.401 4.320 0.000 0.000 0.218 139 A C 2.442 180.032 177.584 0.010 0.000 1.181 139 A CA 2.104 54.140 52.037 -0.003 0.000 0.627 139 A CB -1.444 17.549 19.000 -0.012 0.000 0.818 139 A HN 0.793 nan 8.150 nan 0.000 0.445 140 G N -0.575 108.225 108.800 0.000 0.000 2.421 140 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 140 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 140 G C 1.441 176.342 174.900 0.002 0.000 1.171 140 G CA 0.984 46.096 45.100 0.020 0.000 0.775 140 G HN 0.658 nan 8.290 nan 0.000 0.543 141 E N 0.110 120.303 120.200 -0.012 0.000 2.051 141 E HA -0.120 4.230 4.350 0.000 0.000 0.192 141 E C 2.367 178.953 176.600 -0.023 0.000 0.991 141 E CA 1.026 57.414 56.400 -0.019 0.000 0.799 141 E CB -0.128 29.565 29.700 -0.011 0.000 0.748 141 E HN 0.412 nan 8.360 nan 0.000 0.449 142 K N 0.843 121.236 120.400 -0.011 0.000 2.063 142 K HA -0.151 4.169 4.320 0.000 0.000 0.208 142 K C 2.203 178.793 176.600 -0.016 0.000 1.048 142 K CA 1.754 58.035 56.287 -0.010 0.000 0.928 142 K CB -0.038 32.462 32.500 0.000 0.000 0.713 142 K HN 0.111 nan 8.250 nan 0.000 0.442 143 S N -1.156 114.543 115.700 -0.001 0.000 2.558 143 S HA 0.115 4.585 4.470 0.000 0.000 0.217 143 S C 1.111 175.609 174.600 -0.171 0.000 0.975 143 S CA 0.432 58.638 58.200 0.010 0.000 0.912 143 S CB 0.323 63.623 63.200 0.166 0.000 0.776 143 S HN 0.515 nan 8.310 nan 0.000 0.526 144 G N 1.685 110.373 108.800 -0.187 0.000 2.198 144 G HA2 -0.203 3.758 3.960 0.000 0.000 0.257 144 G HA3 -0.203 3.758 3.960 0.000 0.000 0.257 144 G C -0.039 174.555 174.900 -0.509 0.000 1.042 144 G CA 0.329 45.246 45.100 -0.306 0.000 0.791 144 G HN 0.696 nan 8.290 nan 0.000 0.502 145 H N -1.065 117.993 119.070 -0.020 0.000 2.674 145 H HA 0.229 4.785 4.556 0.000 0.000 0.235 145 H C 1.642 176.953 175.328 -0.030 0.000 1.330 145 H CA -0.120 55.914 56.048 -0.023 0.000 1.052 145 H CB 0.386 30.134 29.762 -0.023 0.000 1.954 145 H HN 0.276 nan 8.280 nan 0.000 0.566 146 L N 1.929 123.168 121.223 0.027 0.000 2.046 146 L HA -0.156 4.184 4.340 0.000 0.000 0.208 146 L C 2.057 178.932 176.870 0.008 0.000 1.077 146 L CA 2.046 56.889 54.840 0.005 0.000 0.747 146 L CB -0.224 41.827 42.059 -0.013 0.000 0.896 146 L HN 0.327 nan 8.230 nan 0.000 0.432 147 D N -0.876 119.537 120.400 0.021 0.000 2.106 147 D HA -0.243 4.397 4.640 0.000 0.000 0.191 147 D C 1.975 178.287 176.300 0.019 0.000 0.997 147 D CA 2.068 56.080 54.000 0.020 0.000 0.834 147 D CB -1.033 39.782 40.800 0.025 0.000 0.956 147 D HN 0.543 nan 8.370 nan 0.000 0.448 148 S N 0.202 115.922 115.700 0.035 0.000 2.387 148 S HA -0.059 4.411 4.470 0.000 0.000 0.226 148 S C 2.329 176.922 174.600 -0.013 0.000 1.026 148 S CA 0.805 59.011 58.200 0.011 0.000 0.972 148 S CB -0.808 62.394 63.200 0.004 0.000 0.814 148 S HN 0.186 nan 8.310 nan 0.000 0.477 149 V N 2.342 122.246 119.914 -0.016 0.000 2.332 149 V HA -0.134 3.986 4.120 0.000 0.000 0.248 149 V C 2.529 178.569 176.094 -0.089 0.000 1.055 149 V CA 1.792 64.055 62.300 -0.061 0.000 1.038 149 V CB -0.812 30.970 31.823 -0.068 0.000 0.651 149 V HN 0.470 nan 8.190 nan 0.000 0.450 150 L N -0.330 120.855 121.223 -0.063 0.000 2.083 150 L HA -0.179 4.161 4.340 0.000 0.000 0.209 150 L C 2.613 179.470 176.870 -0.021 0.000 1.083 150 L CA 1.608 56.414 54.840 -0.056 0.000 0.752 150 L CB -0.526 41.523 42.059 -0.016 0.000 0.899 150 L HN 0.370 nan 8.230 nan 0.000 0.433 151 E N 0.801 120.996 120.200 -0.008 0.000 2.038 151 E HA -0.220 4.130 4.350 0.000 0.000 0.195 151 E C 2.265 178.872 176.600 0.010 0.000 1.000 151 E CA 1.535 57.940 56.400 0.008 0.000 0.803 151 E CB -0.019 29.685 29.700 0.007 0.000 0.750 151 E HN 0.220 nan 8.360 nan 0.000 0.448 152 R N -0.156 120.338 120.500 -0.009 0.000 2.091 152 R HA -0.129 4.211 4.340 0.000 0.000 0.238 152 R C 2.619 178.933 176.300 0.023 0.000 1.136 152 R CA 1.619 57.719 56.100 -0.001 0.000 0.959 152 R CB -0.586 29.693 30.300 -0.035 0.000 0.856 152 R HN 0.285 nan 8.270 nan 0.000 0.437 153 L N 0.056 121.255 121.223 -0.040 0.000 2.093 153 L HA -0.090 4.250 4.340 0.000 0.000 0.208 153 L C 2.719 179.666 176.870 0.128 0.000 1.085 153 L CA 0.975 55.795 54.840 -0.033 0.000 0.755 153 L CB -0.551 41.293 42.059 -0.357 0.000 0.904 153 L HN 0.222 nan 8.230 nan 0.000 0.435 154 A N -0.010 122.866 122.820 0.093 0.000 1.877 154 A HA -0.223 4.097 4.320 0.000 0.000 0.216 154 A C 1.949 179.592 177.584 0.097 0.000 1.186 154 A CA 1.896 54.001 52.037 0.113 0.000 0.620 154 A CB -0.485 18.563 19.000 0.079 0.000 0.822 154 A HN 0.332 nan 8.150 nan 0.000 0.443 155 D N -1.603 118.847 120.400 0.084 0.000 2.097 155 D HA -0.170 4.471 4.640 0.000 0.000 0.195 155 D C 1.710 178.061 176.300 0.084 0.000 0.989 155 D CA 1.687 55.730 54.000 0.070 0.000 0.827 155 D CB -0.473 40.365 40.800 0.063 0.000 0.966 155 D HN 0.609 nan 8.370 nan 0.000 0.456 156 Y N 1.610 121.926 120.300 0.027 0.000 2.145 156 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 156 Y C 2.293 178.230 175.900 0.061 0.000 1.145 156 Y CA 1.882 60.004 58.100 0.038 0.000 1.148 156 Y CB -0.396 38.084 38.460 0.034 0.000 0.981 156 Y HN -0.054 nan 8.280 nan 0.000 0.507 157 A N 0.193 123.077 122.820 0.106 0.000 1.902 157 A HA -0.245 4.076 4.320 0.000 0.000 0.217 157 A C 2.255 179.810 177.584 -0.048 0.000 1.181 157 A CA 1.870 53.939 52.037 0.053 0.000 0.623 157 A CB -0.986 18.141 19.000 0.212 0.000 0.818 157 A HN 0.670 nan 8.150 nan 0.000 0.443 158 E N 0.024 120.214 120.200 -0.016 0.000 2.038 158 E HA -0.258 4.092 4.350 0.000 0.000 0.195 158 E C 1.863 178.418 176.600 -0.074 0.000 1.000 158 E CA 1.701 58.085 56.400 -0.028 0.000 0.803 158 E CB -0.272 29.427 29.700 -0.001 0.000 0.750 158 E HN 0.781 nan 8.360 nan 0.000 0.448 159 N N -0.213 118.420 118.700 -0.113 0.000 2.142 159 N HA -0.148 4.592 4.740 0.000 0.000 0.186 159 N C 2.060 177.457 175.510 -0.188 0.000 1.023 159 N CA 0.777 53.750 53.050 -0.129 0.000 0.852 159 N CB -0.086 38.333 38.487 -0.113 0.000 0.998 159 N HN 0.070 nan 8.380 nan 0.000 0.424 160 R N 1.309 121.609 120.500 -0.332 0.000 2.083 160 R HA -0.188 4.152 4.340 0.000 0.000 0.237 160 R C 2.272 178.481 176.300 -0.152 0.000 1.137 160 R CA 1.428 57.342 56.100 -0.310 0.000 0.951 160 R CB -0.130 29.894 30.300 -0.459 0.000 0.851 160 R HN 0.301 nan 8.270 nan 0.000 0.434 161 Q N 1.147 120.876 119.800 -0.118 0.000 2.050 161 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 161 Q C 0.184 176.151 176.000 -0.056 0.000 0.980 161 Q CA 1.403 57.165 55.803 -0.068 0.000 0.840 161 Q CB 0.030 28.740 28.738 -0.047 0.000 0.898 161 Q HN 0.279 nan 8.270 nan 0.000 0.424 165 S N 1.594 117.276 115.700 -0.029 0.000 2.368 165 S HA -0.124 4.346 4.470 0.000 0.000 0.224 165 S C 1.613 176.202 174.600 -0.018 0.000 1.029 165 S CA 1.507 59.693 58.200 -0.023 0.000 0.988 165 S CB -0.033 63.153 63.200 -0.023 0.000 0.838 165 S HN 0.216 nan 8.310 nan 0.000 0.462 166 K N 0.629 121.018 120.400 -0.017 0.000 2.057 166 K HA -0.091 4.229 4.320 0.000 0.000 0.207 166 K C 2.112 178.707 176.600 -0.008 0.000 1.049 166 K CA 1.091 57.371 56.287 -0.012 0.000 0.931 166 K CB -0.251 32.242 32.500 -0.012 0.000 0.714 166 K HN 0.180 nan 8.250 nan 0.000 0.440 167 L N 1.496 122.713 121.223 -0.011 0.000 2.027 167 L HA -0.184 4.156 4.340 0.000 0.000 0.206 167 L C 2.509 179.374 176.870 -0.009 0.000 1.074 167 L CA 1.841 56.676 54.840 -0.008 0.000 0.745 167 L CB -0.706 41.347 42.059 -0.010 0.000 0.898 167 L HN 0.263 nan 8.230 nan 0.000 0.433 168 Q N -0.575 119.216 119.800 -0.015 0.000 2.112 168 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 168 Q C 2.192 178.185 176.000 -0.011 0.000 0.987 168 Q CA 2.168 57.960 55.803 -0.018 0.000 0.858 168 Q CB -0.218 28.507 28.738 -0.023 0.000 0.905 168 Q HN 0.645 nan 8.270 nan 0.000 0.420 169 Q N -0.685 119.110 119.800 -0.007 0.000 2.046 169 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 169 Q C 2.140 178.144 176.000 0.007 0.000 0.975 169 Q CA 1.450 57.253 55.803 -0.001 0.000 0.836 169 Q CB -0.352 28.385 28.738 -0.002 0.000 0.896 169 Q HN 0.529 nan 8.270 nan 0.000 0.428 170 A N 1.051 123.875 122.820 0.007 0.000 1.908 170 A HA -0.259 4.061 4.320 0.000 0.000 0.218 170 A C 2.269 179.869 177.584 0.027 0.000 1.181 170 A CA 2.078 54.124 52.037 0.015 0.000 0.627 170 A CB -0.841 18.166 19.000 0.011 0.000 0.818 170 A HN 0.484 nan 8.150 nan 0.000 0.445 171 S N -0.199 115.514 115.700 0.021 0.000 2.371 171 S HA -0.165 4.306 4.470 0.000 0.000 0.224 171 S C 1.692 176.324 174.600 0.053 0.000 1.029 171 S CA 1.319 59.539 58.200 0.033 0.000 0.978 171 S CB -0.522 62.678 63.200 -0.001 0.000 0.833 171 S HN 0.665 nan 8.310 nan 0.000 0.466 172 E N 1.668 121.884 120.200 0.027 0.000 2.110 172 E HA -0.098 4.252 4.350 0.000 0.000 0.193 172 E C 1.934 178.578 176.600 0.073 0.000 0.988 172 E CA 1.184 57.608 56.400 0.041 0.000 0.804 172 E CB -0.209 29.500 29.700 0.014 0.000 0.745 172 E HN 0.513 nan 8.360 nan 0.000 0.458 173 N N 0.688 119.419 118.700 0.052 0.000 2.135 173 N HA -0.121 4.619 4.740 0.000 0.000 0.186 173 N C 1.819 177.363 175.510 0.056 0.000 1.027 173 N CA 0.664 53.741 53.050 0.045 0.000 0.849 173 N CB -0.303 38.200 38.487 0.027 0.000 1.002 173 N HN 0.072 nan 8.380 nan 0.000 0.425 174 L N 0.225 121.487 121.223 0.065 0.000 2.056 174 L HA -0.079 4.261 4.340 0.000 0.000 0.207 174 L C 2.130 179.045 176.870 0.074 0.000 1.078 174 L CA 1.378 56.252 54.840 0.058 0.000 0.749 174 L CB -0.943 41.150 42.059 0.057 0.000 0.901 174 L HN 0.141 nan 8.230 nan 0.000 0.433 175 Y N 1.435 121.733 120.300 -0.003 0.000 2.128 175 Y HA -0.112 4.438 4.550 0.000 0.000 0.284 175 Y C -0.655 175.243 175.900 -0.003 0.000 1.154 175 Y CA 1.612 59.710 58.100 -0.003 0.000 1.149 175 Y CB -1.064 37.394 38.460 -0.004 0.000 0.976 175 Y HN 0.295 nan 8.280 nan 0.000 0.505 176 P HA 0.147 nan 4.420 nan 0.000 0.257 176 P C -0.694 176.601 177.300 -0.008 0.000 1.737 176 P CA 0.083 63.192 63.100 0.016 0.000 1.130 176 P CB 0.342 32.109 31.700 0.111 0.000 1.572 177 Q N 0.000 119.785 119.800 -0.024 0.000 2.315 177 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 177 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 177 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 177 Q HN 0.000 nan 8.270 nan 0.000 0.481