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 1zot_1_B DATA FIRST_RESID 79 DATA SEQUENCE TDSEEEIREA FRVFDKDGNG YISAAELRHV MTNLGEKLTD EEVDEMIREA DATA SEQUENCE DIDGDGQVNY EEFVQMMTA 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 79 T HA 0.000 nan 4.350 nan 0.000 0.000 79 T C 0.000 174.704 174.700 0.006 0.000 0.000 79 T CA 0.000 62.097 62.100 -0.006 0.000 0.000 79 T CB 0.000 68.865 68.868 -0.004 0.000 0.000 80 D N 2.413 122.820 120.400 0.011 0.000 2.361 80 D HA 0.385 5.025 4.640 -0.000 0.000 0.239 80 D C 1.029 177.349 176.300 0.035 0.000 1.200 80 D CA -0.002 54.015 54.000 0.030 0.000 0.915 80 D CB 0.774 41.601 40.800 0.046 0.000 1.170 80 D HN 0.581 nan 8.370 nan 0.000 0.444 81 S N -0.494 115.233 115.700 0.045 0.000 2.632 81 S HA 0.114 4.584 4.470 -0.000 0.000 0.267 81 S C 1.093 175.737 174.600 0.074 0.000 1.276 81 S CA -0.604 57.625 58.200 0.048 0.000 0.998 81 S CB 1.620 64.845 63.200 0.042 0.000 0.953 81 S HN 0.439 nan 8.310 nan 0.000 0.547 82 E N 0.987 121.233 120.200 0.077 0.000 2.118 82 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 82 E C 1.882 178.558 176.600 0.126 0.000 0.992 82 E CA 2.048 58.521 56.400 0.120 0.000 0.804 82 E CB -0.273 29.485 29.700 0.096 0.000 0.741 82 E HN 0.896 nan 8.360 nan 0.000 0.458 83 E N -0.291 119.955 120.200 0.078 0.000 2.216 83 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 83 E C 1.823 178.480 176.600 0.094 0.000 0.988 83 E CA 0.833 57.272 56.400 0.064 0.000 0.834 83 E CB -0.143 29.579 29.700 0.036 0.000 0.772 83 E HN 0.338 nan 8.360 nan 0.000 0.479 84 E N 1.053 121.313 120.200 0.100 0.000 2.046 84 E HA -0.085 4.264 4.350 -0.000 0.000 0.190 84 E C 2.109 178.810 176.600 0.169 0.000 0.982 84 E CA 1.002 57.469 56.400 0.111 0.000 0.800 84 E CB -0.068 29.683 29.700 0.086 0.000 0.756 84 E HN 0.310 nan 8.360 nan 0.000 0.449 85 I N 0.798 121.488 120.570 0.200 0.000 2.493 85 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 85 I C 2.572 178.957 176.117 0.447 0.000 1.160 85 I CA 0.758 62.240 61.300 0.303 0.000 1.445 85 I CB -0.085 38.054 38.000 0.232 0.000 1.086 85 I HN -0.007 nan 8.210 nan 0.000 0.433 86 R N 1.218 121.935 120.500 0.361 0.000 2.090 86 R HA -0.127 4.213 4.340 -0.000 0.000 0.228 86 R C 2.033 178.494 176.300 0.269 0.000 1.110 86 R CA 1.172 57.464 56.100 0.319 0.000 0.973 86 R CB -0.006 30.315 30.300 0.034 0.000 0.869 86 R HN 0.357 nan 8.270 nan 0.000 0.440 87 E N 0.079 120.398 120.200 0.199 0.000 2.077 87 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 87 E C 1.970 178.689 176.600 0.198 0.000 0.989 87 E CA 1.257 57.750 56.400 0.155 0.000 0.800 87 E CB -0.157 29.613 29.700 0.117 0.000 0.746 87 E HN 0.473 nan 8.360 nan 0.000 0.452 88 A N 1.122 124.107 122.820 0.275 0.000 1.898 88 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 88 A C 1.989 179.804 177.584 0.385 0.000 1.181 88 A CA 1.026 53.275 52.037 0.355 0.000 0.620 88 A CB -0.728 18.536 19.000 0.440 0.000 0.819 88 A HN 0.322 nan 8.150 nan 0.000 0.442 89 F N 0.774 120.795 119.950 0.119 0.000 2.126 89 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 89 F C 2.298 178.045 175.800 -0.088 0.000 1.096 89 F CA 1.914 59.700 58.000 -0.355 0.000 1.255 89 F CB -0.227 38.582 39.000 -0.318 0.000 0.997 89 F HN 0.122 nan 8.300 nan 0.000 0.479 90 R N -0.373 120.152 120.500 0.042 0.000 2.152 90 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 90 R C 2.137 178.400 176.300 -0.063 0.000 1.117 90 R CA 1.290 57.369 56.100 -0.036 0.000 0.981 90 R CB -0.609 29.723 30.300 0.053 0.000 0.870 90 R HN 0.257 nan 8.270 nan 0.000 0.451 91 V N 0.247 120.171 119.914 0.016 0.000 2.332 91 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 91 V C 1.775 177.806 176.094 -0.104 0.000 1.055 91 V CA 1.802 64.088 62.300 -0.023 0.000 1.038 91 V CB -0.448 31.386 31.823 0.018 0.000 0.651 91 V HN 0.170 nan 8.190 nan 0.000 0.450 92 F N 0.097 119.903 119.950 -0.240 0.000 2.163 92 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 92 F C 1.560 177.168 175.800 -0.321 0.000 1.094 92 F CA 1.240 59.083 58.000 -0.261 0.000 1.290 92 F CB -0.308 38.489 39.000 -0.339 0.000 1.017 92 F HN 0.146 nan 8.300 nan 0.000 0.483 93 D N 0.702 120.913 120.400 -0.314 0.000 2.671 93 D HA 0.021 4.661 4.640 -0.000 0.000 0.228 93 D C 1.256 177.475 176.300 -0.135 0.000 1.102 93 D CA 0.224 54.054 54.000 -0.283 0.000 1.044 93 D CB -0.171 40.358 40.800 -0.451 0.000 1.113 93 D HN 0.117 nan 8.370 nan 0.000 0.480 94 K N 0.603 120.946 120.400 -0.095 0.000 2.015 94 K HA -0.163 4.157 4.320 -0.000 0.000 0.216 94 K C 1.082 177.646 176.600 -0.060 0.000 1.052 94 K CA 1.381 57.619 56.287 -0.082 0.000 0.937 94 K CB -0.153 32.289 32.500 -0.098 0.000 0.719 94 K HN 0.536 nan 8.250 nan 0.000 0.446 95 D N -0.907 119.468 120.400 -0.041 0.000 2.346 95 D HA -0.057 4.583 4.640 -0.000 0.000 0.249 95 D C 1.267 177.560 176.300 -0.010 0.000 1.308 95 D CA 0.680 54.668 54.000 -0.020 0.000 0.987 95 D CB 0.304 41.105 40.800 0.001 0.000 1.114 95 D HN 0.104 nan 8.370 nan 0.000 0.529 96 G N 0.249 109.049 108.800 0.001 0.000 2.511 96 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 96 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 96 G C 0.657 175.562 174.900 0.008 0.000 1.218 96 G CA 1.131 46.233 45.100 0.003 0.000 0.788 96 G HN 0.892 nan 8.290 nan 0.000 0.560 97 N N 0.772 119.490 118.700 0.030 0.000 2.292 97 N HA 0.298 5.037 4.740 -0.000 0.000 0.242 97 N C 0.663 176.173 175.510 0.001 0.000 1.243 97 N CA 0.551 53.620 53.050 0.031 0.000 0.851 97 N CB 0.585 39.154 38.487 0.136 0.000 1.093 97 N HN 0.132 nan 8.380 nan 0.000 0.450 98 G N 0.459 109.168 108.800 -0.153 0.000 3.455 98 G HA2 0.240 4.200 3.960 -0.000 0.000 0.250 98 G HA3 0.240 4.200 3.960 -0.000 0.000 0.250 98 G C -1.042 173.768 174.900 -0.150 0.000 1.071 98 G CA -0.261 44.776 45.100 -0.104 0.000 1.812 98 G HN 0.615 nan 8.290 nan 0.000 0.643 99 Y N -1.163 119.287 120.300 0.251 0.000 2.571 99 Y HA 0.492 5.041 4.550 -0.000 0.000 0.341 99 Y C -0.039 175.918 175.900 0.095 0.000 1.076 99 Y CA -1.343 56.894 58.100 0.227 0.000 1.029 99 Y CB 2.040 40.577 38.460 0.129 0.000 1.308 99 Y HN -0.060 nan 8.280 nan 0.000 0.461 100 I N 2.409 123.130 120.570 0.253 0.000 2.339 100 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 100 I C -0.090 176.103 176.117 0.126 0.000 0.994 100 I CA -0.468 60.892 61.300 0.100 0.000 1.191 100 I CB 1.503 39.532 38.000 0.048 0.000 1.343 100 I HN 0.662 nan 8.210 nan 0.000 0.458 101 S N 4.572 120.333 115.700 0.101 0.000 2.738 101 S HA 0.603 5.073 4.470 -0.000 0.000 0.284 101 S C 1.049 175.697 174.600 0.080 0.000 1.146 101 S CA -0.156 58.091 58.200 0.079 0.000 0.997 101 S CB 1.791 65.033 63.200 0.069 0.000 1.081 101 S HN 0.669 nan 8.310 nan 0.000 0.553 102 A N 0.529 123.385 122.820 0.060 0.000 1.930 102 A HA 0.258 4.578 4.320 -0.000 0.000 0.217 102 A C 2.296 179.912 177.584 0.055 0.000 1.175 102 A CA 1.553 53.623 52.037 0.054 0.000 0.627 102 A CB -1.622 17.398 19.000 0.034 0.000 0.815 102 A HN 1.275 nan 8.150 nan 0.000 0.443 103 A N -0.013 122.845 122.820 0.063 0.000 1.930 103 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 103 A C 1.891 179.576 177.584 0.168 0.000 1.175 103 A CA 1.525 53.612 52.037 0.084 0.000 0.627 103 A CB -0.454 18.607 19.000 0.102 0.000 0.815 103 A HN 0.625 nan 8.150 nan 0.000 0.443 104 E N -0.372 119.916 120.200 0.146 0.000 2.150 104 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 104 E C 1.931 178.608 176.600 0.128 0.000 0.985 104 E CA 0.707 57.192 56.400 0.143 0.000 0.814 104 E CB -0.196 29.549 29.700 0.075 0.000 0.752 104 E HN 0.586 nan 8.360 nan 0.000 0.466 105 L N 0.864 122.160 121.223 0.123 0.000 2.109 105 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 105 L C 2.700 179.607 176.870 0.062 0.000 1.086 105 L CA 0.961 55.880 54.840 0.131 0.000 0.760 105 L CB -0.113 42.038 42.059 0.154 0.000 0.910 105 L HN 0.065 nan 8.230 nan 0.000 0.437 106 R N -1.279 119.233 120.500 0.019 0.000 2.096 106 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 106 R C 2.293 178.530 176.300 -0.105 0.000 1.127 106 R CA 1.244 57.308 56.100 -0.061 0.000 0.968 106 R CB -0.174 30.051 30.300 -0.125 0.000 0.861 106 R HN 0.467 nan 8.270 nan 0.000 0.440 107 H N -0.486 118.571 119.070 -0.022 0.000 2.357 107 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 107 H C 2.193 177.478 175.328 -0.072 0.000 1.082 107 H CA 1.705 57.728 56.048 -0.042 0.000 1.342 107 H CB -0.002 29.734 29.762 -0.043 0.000 1.389 107 H HN 0.065 nan 8.280 nan 0.000 0.511 108 V N 1.171 121.093 119.914 0.014 0.000 2.295 108 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 108 V C 2.598 178.641 176.094 -0.085 0.000 1.049 108 V CA 1.394 63.621 62.300 -0.122 0.000 1.024 108 V CB -0.363 31.266 31.823 -0.323 0.000 0.648 108 V HN 0.281 nan 8.190 nan 0.000 0.447 109 M N -0.425 119.150 119.600 -0.041 0.000 2.117 109 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 109 M C 2.264 178.549 176.300 -0.024 0.000 1.065 109 M CA 1.930 57.218 55.300 -0.021 0.000 1.114 109 M CB -1.907 30.693 32.600 0.001 0.000 1.361 109 M HN 0.351 nan 8.290 nan 0.000 0.408 110 T N 0.613 115.149 114.554 -0.030 0.000 2.746 110 T HA -0.109 4.240 4.350 -0.000 0.000 0.267 110 T C 1.696 176.387 174.700 -0.015 0.000 1.039 110 T CA 1.567 63.651 62.100 -0.027 0.000 1.142 110 T CB -0.388 68.455 68.868 -0.042 0.000 0.866 110 T HN 0.489 nan 8.240 nan 0.000 0.444 111 N N 0.573 119.265 118.700 -0.013 0.000 2.166 111 N HA 0.043 4.782 4.740 -0.000 0.000 0.186 111 N C 0.970 176.464 175.510 -0.026 0.000 1.019 111 N CA 0.646 53.687 53.050 -0.016 0.000 0.856 111 N CB -0.131 38.341 38.487 -0.026 0.000 0.993 111 N HN 0.292 nan 8.380 nan 0.000 0.426 112 L N 0.175 121.378 121.223 -0.033 0.000 2.737 112 L HA 0.234 4.574 4.340 -0.000 0.000 0.236 112 L C 0.939 177.801 176.870 -0.013 0.000 1.219 112 L CA -0.205 54.619 54.840 -0.027 0.000 1.021 112 L CB -0.235 41.803 42.059 -0.035 0.000 1.291 112 L HN 0.244 nan 8.230 nan 0.000 0.470 113 G N -0.090 108.703 108.800 -0.012 0.000 2.143 113 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.249 113 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.249 113 G C 0.029 174.925 174.900 -0.006 0.000 0.981 113 G CA -0.224 44.872 45.100 -0.007 0.000 0.665 113 G HN 0.371 nan 8.290 nan 0.000 0.528 114 E N 0.558 120.754 120.200 -0.007 0.000 2.186 114 E HA 0.340 4.690 4.350 -0.000 0.000 0.255 114 E C -0.079 176.515 176.600 -0.011 0.000 0.881 114 E CA -0.542 55.855 56.400 -0.005 0.000 0.752 114 E CB 1.159 30.860 29.700 0.002 0.000 1.176 114 E HN 0.403 nan 8.360 nan 0.000 0.421 115 K N 3.128 123.520 120.400 -0.012 0.000 2.312 115 K HA 0.420 4.740 4.320 -0.000 0.000 0.287 115 K C -0.091 176.500 176.600 -0.015 0.000 1.062 115 K CA -0.053 56.223 56.287 -0.018 0.000 0.934 115 K CB 0.763 33.253 32.500 -0.016 0.000 1.027 115 K HN 0.278 nan 8.250 nan 0.000 0.478 116 L N 1.716 122.927 121.223 -0.020 0.000 2.333 116 L HA 0.429 4.769 4.340 -0.000 0.000 0.263 116 L C 0.538 177.396 176.870 -0.019 0.000 1.014 116 L CA -1.074 53.758 54.840 -0.014 0.000 0.820 116 L CB 2.174 44.229 42.059 -0.007 0.000 1.352 116 L HN 0.672 nan 8.230 nan 0.000 0.421 117 T N -4.044 110.502 114.554 -0.013 0.000 2.816 117 T HA 0.145 4.495 4.350 -0.000 0.000 0.282 117 T C 0.506 175.198 174.700 -0.013 0.000 0.993 117 T CA -0.627 61.465 62.100 -0.013 0.000 0.994 117 T CB 1.119 69.982 68.868 -0.008 0.000 1.025 117 T HN 0.485 nan 8.240 nan 0.000 0.529 118 D N -0.151 120.241 120.400 -0.013 0.000 2.149 118 D HA -0.089 4.550 4.640 -0.000 0.000 0.198 118 D C 1.876 178.175 176.300 -0.003 0.000 0.990 118 D CA 1.234 55.228 54.000 -0.010 0.000 0.839 118 D CB -0.163 40.632 40.800 -0.009 0.000 0.948 118 D HN 0.814 nan 8.370 nan 0.000 0.460 119 E N 0.386 120.584 120.200 -0.002 0.000 2.072 119 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 119 E C 1.754 178.356 176.600 0.004 0.000 0.985 119 E CA 0.739 57.140 56.400 0.001 0.000 0.801 119 E CB 0.193 29.893 29.700 0.000 0.000 0.750 119 E HN 0.356 nan 8.360 nan 0.000 0.452 120 E N 0.006 120.208 120.200 0.003 0.000 2.072 120 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 120 E C 2.258 178.866 176.600 0.014 0.000 0.985 120 E CA 1.279 57.683 56.400 0.008 0.000 0.801 120 E CB 0.045 29.748 29.700 0.005 0.000 0.750 120 E HN 0.178 nan 8.360 nan 0.000 0.452 121 V N 1.811 121.732 119.914 0.011 0.000 2.343 121 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 121 V C 2.133 178.242 176.094 0.025 0.000 1.051 121 V CA 2.141 64.453 62.300 0.020 0.000 1.036 121 V CB -0.604 31.226 31.823 0.011 0.000 0.654 121 V HN 0.205 nan 8.190 nan 0.000 0.451 122 D N 0.103 120.514 120.400 0.017 0.000 2.117 122 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 122 D C 2.161 178.473 176.300 0.019 0.000 0.987 122 D CA 1.540 55.550 54.000 0.017 0.000 0.829 122 D CB -0.072 40.734 40.800 0.010 0.000 0.961 122 D HN 0.541 nan 8.370 nan 0.000 0.460 123 E N -0.771 119.439 120.200 0.017 0.000 2.058 123 E HA -0.190 4.159 4.350 -0.000 0.000 0.194 123 E C 2.273 178.887 176.600 0.023 0.000 0.997 123 E CA 1.053 57.463 56.400 0.017 0.000 0.801 123 E CB -0.064 29.645 29.700 0.013 0.000 0.746 123 E HN 0.419 nan 8.360 nan 0.000 0.450 124 M N -0.196 119.424 119.600 0.032 0.000 2.117 124 M HA -0.159 4.320 4.480 -0.000 0.000 0.262 124 M C 2.191 178.520 176.300 0.049 0.000 1.065 124 M CA 1.131 56.457 55.300 0.043 0.000 1.114 124 M CB -0.229 32.408 32.600 0.061 0.000 1.361 124 M HN 0.108 nan 8.290 nan 0.000 0.408 125 I N 0.022 120.622 120.570 0.050 0.000 2.252 125 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 125 I C 2.628 178.768 176.117 0.037 0.000 1.102 125 I CA 1.399 62.730 61.300 0.053 0.000 1.385 125 I CB -0.477 37.553 38.000 0.050 0.000 1.064 125 I HN 0.212 nan 8.210 nan 0.000 0.414 126 R N 0.508 121.023 120.500 0.027 0.000 2.083 126 R HA -0.231 4.109 4.340 -0.000 0.000 0.237 126 R C 2.344 178.654 176.300 0.017 0.000 1.137 126 R CA 1.711 57.822 56.100 0.018 0.000 0.951 126 R CB -0.358 29.950 30.300 0.013 0.000 0.851 126 R HN 0.279 nan 8.270 nan 0.000 0.434 127 E N -0.034 120.176 120.200 0.017 0.000 2.130 127 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 127 E C 1.419 178.025 176.600 0.010 0.000 0.998 127 E CA 1.692 58.099 56.400 0.012 0.000 0.806 127 E CB -0.018 29.690 29.700 0.013 0.000 0.738 127 E HN 0.530 nan 8.360 nan 0.000 0.459 128 A N 0.363 123.195 122.820 0.020 0.000 2.169 128 A HA -0.034 4.286 4.320 -0.000 0.000 0.210 128 A C 0.981 178.582 177.584 0.029 0.000 1.168 128 A CA 0.128 52.177 52.037 0.020 0.000 0.813 128 A CB 0.158 19.178 19.000 0.034 0.000 0.861 128 A HN 0.033 nan 8.150 nan 0.000 0.481 129 D N 1.027 121.446 120.400 0.031 0.000 2.541 129 D HA 0.153 4.792 4.640 -0.000 0.000 0.231 129 D C 1.140 177.451 176.300 0.018 0.000 1.163 129 D CA -0.066 53.951 54.000 0.029 0.000 1.077 129 D CB -0.579 40.235 40.800 0.023 0.000 1.110 129 D HN 0.437 nan 8.370 nan 0.000 0.499 130 I N 1.105 121.686 120.570 0.019 0.000 2.118 130 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 130 I C 1.780 177.903 176.117 0.010 0.000 1.070 130 I CA 1.562 62.869 61.300 0.011 0.000 1.327 130 I CB -0.301 37.705 38.000 0.009 0.000 1.034 130 I HN 0.342 nan 8.210 nan 0.000 0.405 131 D N 0.590 120.999 120.400 0.014 0.000 2.363 131 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 131 D C 1.565 177.866 176.300 0.002 0.000 0.994 131 D CA 0.819 54.825 54.000 0.010 0.000 0.890 131 D CB -0.230 40.579 40.800 0.015 0.000 0.906 131 D HN 0.448 nan 8.370 nan 0.000 0.530 132 G N 1.348 110.149 108.800 0.001 0.000 2.143 132 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 132 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 132 G C 0.509 175.400 174.900 -0.015 0.000 0.991 132 G CA 0.493 45.591 45.100 -0.004 0.000 0.689 132 G HN 0.569 nan 8.290 nan 0.000 0.522 133 D N -0.310 120.074 120.400 -0.027 0.000 2.336 133 D HA 0.361 5.001 4.640 -0.000 0.000 0.229 133 D C 1.846 178.109 176.300 -0.061 0.000 1.061 133 D CA 0.605 54.572 54.000 -0.054 0.000 0.875 133 D CB -0.602 40.143 40.800 -0.092 0.000 0.904 133 D HN 1.571 nan 8.370 nan 0.000 0.525 134 G N 0.064 108.843 108.800 -0.035 0.000 2.199 134 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 134 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 134 G C 0.049 174.938 174.900 -0.020 0.000 0.982 134 G CA 0.446 45.531 45.100 -0.025 0.000 0.632 134 G HN 0.728 nan 8.290 nan 0.000 0.529 135 Q N -1.103 118.677 119.800 -0.033 0.000 2.501 135 Q HA 0.745 5.085 4.340 -0.000 0.000 0.288 135 Q C -1.218 174.818 176.000 0.060 0.000 1.051 135 Q CA -1.164 54.639 55.803 0.001 0.000 0.788 135 Q CB 2.461 31.160 28.738 -0.066 0.000 1.469 135 Q HN 0.366 nan 8.270 nan 0.000 0.416 136 V N 2.608 122.607 119.914 0.141 0.000 2.333 136 V HA 0.230 4.350 4.120 -0.000 0.000 0.274 136 V C 0.083 176.388 176.094 0.352 0.000 1.028 136 V CA -0.488 61.935 62.300 0.204 0.000 0.851 136 V CB 0.429 32.373 31.823 0.201 0.000 1.000 136 V HN 0.869 nan 8.190 nan 0.000 0.456 137 N N 3.168 122.077 118.700 0.349 0.000 2.418 137 N HA 0.146 4.885 4.740 -0.000 0.000 0.283 137 N C 1.006 176.611 175.510 0.159 0.000 1.267 137 N CA -0.630 52.668 53.050 0.413 0.000 0.975 137 N CB 0.864 39.609 38.487 0.431 0.000 1.167 137 N HN 0.401 nan 8.380 nan 0.000 0.581 138 Y N 0.261 120.408 120.300 -0.255 0.000 2.145 138 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 138 Y C 2.550 178.345 175.900 -0.175 0.000 1.145 138 Y CA 2.231 59.984 58.100 -0.578 0.000 1.148 138 Y CB -0.367 37.697 38.460 -0.662 0.000 0.981 138 Y HN 0.811 nan 8.280 nan 0.000 0.507 139 E N -0.525 119.605 120.200 -0.118 0.000 2.077 139 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 139 E C 1.796 178.334 176.600 -0.103 0.000 0.989 139 E CA 1.711 58.039 56.400 -0.119 0.000 0.800 139 E CB -0.581 29.114 29.700 -0.007 0.000 0.746 139 E HN 0.597 nan 8.360 nan 0.000 0.452 140 E N -0.131 120.059 120.200 -0.017 0.000 2.204 140 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 140 E C 1.652 178.262 176.600 0.018 0.000 0.990 140 E CA 0.918 57.327 56.400 0.014 0.000 0.821 140 E CB -0.206 29.535 29.700 0.068 0.000 0.750 140 E HN 0.289 nan 8.360 nan 0.000 0.477 141 F N 0.932 120.773 119.950 -0.181 0.000 2.084 141 F HA -0.188 4.339 4.527 0.000 0.000 0.296 141 F C 2.120 177.768 175.800 -0.252 0.000 1.111 141 F CA 0.922 58.806 58.000 -0.192 0.000 1.224 141 F CB -0.353 38.556 39.000 -0.152 0.000 0.991 141 F HN -0.217 nan 8.300 nan 0.000 0.471 142 V N 1.156 120.923 119.914 -0.245 0.000 2.278 142 V HA -0.393 3.727 4.120 -0.000 0.000 0.251 142 V C 2.475 178.435 176.094 -0.223 0.000 1.062 142 V CA 2.094 64.220 62.300 -0.291 0.000 1.038 142 V CB -0.971 30.655 31.823 -0.329 0.000 0.646 142 V HN 0.393 nan 8.190 nan 0.000 0.447 143 Q N 0.098 119.796 119.800 -0.171 0.000 1.906 143 Q HA -0.306 4.034 4.340 -0.000 0.000 0.221 143 Q C 2.311 178.228 176.000 -0.139 0.000 1.021 143 Q CA 2.642 58.367 55.803 -0.129 0.000 0.880 143 Q CB -0.764 27.924 28.738 -0.083 0.000 0.966 143 Q HN 0.830 nan 8.270 nan 0.000 0.418 144 M N -1.659 117.850 119.600 -0.151 0.000 2.492 144 M HA 0.080 4.560 4.480 -0.000 0.000 0.262 144 M C 1.560 177.749 176.300 -0.185 0.000 1.090 144 M CA 1.221 56.436 55.300 -0.142 0.000 1.110 144 M CB -0.100 32.422 32.600 -0.130 0.000 1.407 144 M HN -0.025 nan 8.290 nan 0.000 0.470 145 M N 1.281 120.702 119.600 -0.298 0.000 2.818 145 M HA -0.043 4.437 4.480 -0.000 0.000 0.226 145 M C 0.738 176.924 176.300 -0.191 0.000 1.050 145 M CA 0.781 55.883 55.300 -0.330 0.000 1.059 145 M CB -1.140 31.101 32.600 -0.598 0.000 1.634 145 M HN 0.478 nan 8.290 nan 0.000 0.545 146 T N 0.530 114.998 114.554 -0.143 0.000 2.698 146 T HA 0.132 4.482 4.350 -0.000 0.000 0.260 146 T C 0.909 175.567 174.700 -0.069 0.000 1.044 146 T CA 1.231 63.276 62.100 -0.092 0.000 1.149 146 T CB 0.170 68.994 68.868 -0.073 0.000 0.864 146 T HN 0.560 nan 8.240 nan 0.000 0.419 147 A N 0.000 122.781 122.820 -0.065 0.000 2.254 147 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 147 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 147 A CB 0.000 18.980 19.000 -0.032 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486