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 3q2t_1_C DATA FIRST_RESID 81 DATA SEQUENCE IALYIGNLTW WTTDEDLTEA VHSLGVNDIL EIKFFENRAN GQSKGFALVG DATA SEQUENCE VGSEASSKKL MDLLPKRELH GQNPVVTPVN KQFLSQFEMQ SRK 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 81 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.120 176.117 0.005 0.000 1.063 81 I CA 0.000 61.303 61.300 0.004 0.000 1.566 81 I CB 0.000 38.003 38.000 0.005 0.000 1.214 82 A N 1.269 124.091 122.820 0.004 0.000 2.350 82 A HA 1.013 5.333 4.320 0.000 0.000 0.318 82 A C -0.761 176.811 177.584 -0.019 0.000 1.132 82 A CA -0.463 51.583 52.037 0.015 0.000 0.811 82 A CB 1.924 20.956 19.000 0.053 0.000 1.313 82 A HN 0.099 nan 8.150 nan 0.000 0.454 83 L N -0.639 120.591 121.223 0.012 0.000 2.230 83 L HA 0.558 4.898 4.340 0.000 0.000 0.255 83 L C -0.760 176.196 176.870 0.144 0.000 1.039 83 L CA -0.397 54.438 54.840 -0.008 0.000 0.846 83 L CB 0.751 42.818 42.059 0.013 0.000 1.419 83 L HN 0.816 nan 8.230 nan 0.000 0.435 84 Y N 0.326 120.663 120.300 0.061 0.000 2.509 84 Y HA 0.625 5.175 4.550 0.000 0.000 0.341 84 Y C -0.107 175.766 175.900 -0.046 0.000 1.038 84 Y CA -1.025 57.105 58.100 0.050 0.000 1.089 84 Y CB 2.822 41.403 38.460 0.203 0.000 1.241 84 Y HN 0.232 nan 8.280 nan 0.000 0.468 85 I N 2.147 122.724 120.570 0.011 0.000 2.500 85 I HA 0.478 4.648 4.170 0.000 0.000 0.286 85 I C -0.112 175.850 176.117 -0.258 0.000 1.063 85 I CA -0.326 60.918 61.300 -0.094 0.000 1.062 85 I CB 1.733 39.676 38.000 -0.095 0.000 1.223 85 I HN 0.739 nan 8.210 nan 0.000 0.435 86 G N 3.008 111.676 108.800 -0.220 0.000 3.176 86 G HA2 0.300 4.260 3.960 0.000 0.000 0.272 86 G HA3 0.300 4.260 3.960 0.000 0.000 0.272 86 G C 0.081 174.949 174.900 -0.053 0.000 1.349 86 G CA -0.721 44.215 45.100 -0.273 0.000 0.953 86 G HN 0.795 nan 8.290 nan 0.000 0.559 87 N N -1.405 117.294 118.700 -0.001 0.000 2.714 87 N HA -0.157 4.583 4.740 0.000 0.000 0.250 87 N C -0.329 175.148 175.510 -0.056 0.000 1.117 87 N CA -0.059 52.989 53.050 -0.004 0.000 0.719 87 N CB -0.772 37.721 38.487 0.011 0.000 1.081 87 N HN 0.348 nan 8.380 nan 0.000 0.557 88 L N 1.147 122.324 121.223 -0.076 0.000 2.334 88 L HA 0.330 4.670 4.340 0.000 0.000 0.277 88 L C 1.440 178.181 176.870 -0.215 0.000 1.075 88 L CA -0.621 54.153 54.840 -0.110 0.000 0.804 88 L CB 1.287 43.319 42.059 -0.045 0.000 1.174 88 L HN 0.115 nan 8.230 nan 0.000 0.438 89 T N -2.483 111.800 114.554 -0.452 0.000 2.748 89 T HA 0.004 4.354 4.350 0.000 0.000 0.304 89 T C 1.148 175.440 174.700 -0.680 0.000 1.041 89 T CA -0.521 60.996 62.100 -0.972 0.000 1.033 89 T CB 0.633 68.231 68.868 -2.117 0.000 0.995 89 T HN 0.798 nan 8.240 nan 0.000 0.536 90 W N -0.056 120.901 121.300 -0.571 0.000 2.937 90 W HA 0.158 4.819 4.660 0.000 0.000 0.245 90 W C 0.453 176.922 176.519 -0.082 0.000 1.306 90 W CA -0.535 56.695 57.345 -0.193 0.000 1.470 90 W CB -0.852 28.591 29.460 -0.029 0.000 1.132 90 W HN 0.886 nan 8.180 nan 0.000 0.675 91 W N 1.366 122.518 121.300 -0.246 0.000 3.102 91 W HA 0.479 5.139 4.660 0.000 0.000 0.401 91 W C -0.403 176.002 176.519 -0.190 0.000 1.070 91 W CA -1.137 56.067 57.345 -0.234 0.000 1.921 91 W CB -0.989 28.119 29.460 -0.586 0.000 1.118 91 W HN -0.423 nan 8.180 nan 0.000 0.647 92 T N 2.853 117.309 114.554 -0.163 0.000 2.776 92 T HA 0.134 4.484 4.350 0.000 0.000 0.292 92 T C 1.035 175.768 174.700 0.054 0.000 0.921 92 T CA 0.474 62.620 62.100 0.077 0.000 1.038 92 T CB 0.079 69.009 68.868 0.104 0.000 0.910 92 T HN 0.281 nan 8.240 nan 0.000 0.536 93 T N 1.039 115.645 114.554 0.086 0.000 2.616 93 T HA -0.021 4.329 4.350 0.000 0.000 0.327 93 T C 1.216 175.929 174.700 0.021 0.000 1.049 93 T CA 0.256 62.344 62.100 -0.020 0.000 1.022 93 T CB 0.393 69.293 68.868 0.053 0.000 1.009 93 T HN 0.615 nan 8.240 nan 0.000 0.535 94 D N -1.066 119.327 120.400 -0.012 0.000 2.289 94 D HA 0.038 4.678 4.640 0.000 0.000 0.207 94 D C 1.877 178.280 176.300 0.171 0.000 0.966 94 D CA 0.472 54.610 54.000 0.230 0.000 0.868 94 D CB -0.078 40.841 40.800 0.198 0.000 0.943 94 D HN 0.749 nan 8.370 nan 0.000 0.514 95 E N 0.748 121.011 120.200 0.105 0.000 2.008 95 E HA -0.196 4.154 4.350 0.000 0.000 0.191 95 E C 1.515 178.174 176.600 0.098 0.000 0.986 95 E CA 1.628 58.084 56.400 0.093 0.000 0.807 95 E CB 0.046 29.786 29.700 0.067 0.000 0.766 95 E HN 0.376 nan 8.360 nan 0.000 0.450 96 D N 0.765 121.223 120.400 0.097 0.000 2.149 96 D HA -0.229 4.411 4.640 0.000 0.000 0.198 96 D C 2.041 178.382 176.300 0.067 0.000 0.990 96 D CA 0.719 54.763 54.000 0.072 0.000 0.839 96 D CB -0.643 40.202 40.800 0.074 0.000 0.948 96 D HN 0.243 nan 8.370 nan 0.000 0.460 97 L N 0.560 121.852 121.223 0.114 0.000 2.042 97 L HA -0.123 4.217 4.340 0.000 0.000 0.210 97 L C 2.112 179.023 176.870 0.067 0.000 1.076 97 L CA 1.990 56.892 54.840 0.102 0.000 0.749 97 L CB -0.929 41.242 42.059 0.187 0.000 0.893 97 L HN 0.051 nan 8.230 nan 0.000 0.432 98 T N -0.929 113.681 114.554 0.094 0.000 2.904 98 T HA -0.110 4.240 4.350 0.000 0.000 0.267 98 T C 1.630 176.415 174.700 0.141 0.000 1.059 98 T CA 1.186 63.341 62.100 0.092 0.000 1.137 98 T CB -0.186 68.769 68.868 0.145 0.000 0.879 98 T HN 0.452 nan 8.240 nan 0.000 0.467 99 E N 1.317 121.589 120.200 0.120 0.000 2.130 99 E HA -0.154 4.197 4.350 0.000 0.000 0.196 99 E C 2.429 179.076 176.600 0.078 0.000 0.998 99 E CA 1.161 57.623 56.400 0.104 0.000 0.806 99 E CB -0.181 29.551 29.700 0.055 0.000 0.738 99 E HN 0.509 nan 8.360 nan 0.000 0.459 100 A N 0.636 123.480 122.820 0.040 0.000 1.930 100 A HA -0.059 4.261 4.320 0.000 0.000 0.215 100 A C 2.440 180.028 177.584 0.006 0.000 1.176 100 A CA 0.647 52.692 52.037 0.013 0.000 0.632 100 A CB -0.274 18.720 19.000 -0.011 0.000 0.819 100 A HN 0.089 nan 8.150 nan 0.000 0.445 101 V N -0.285 119.619 119.914 -0.017 0.000 2.270 101 V HA -0.268 3.852 4.120 0.000 0.000 0.245 101 V C 2.291 178.330 176.094 -0.092 0.000 1.043 101 V CA 2.374 64.623 62.300 -0.086 0.000 1.014 101 V CB -1.144 30.579 31.823 -0.167 0.000 0.645 101 V HN 0.734 nan 8.190 nan 0.000 0.447 102 H N -0.331 118.742 119.070 0.005 0.000 2.457 102 H HA -0.087 4.469 4.556 0.000 0.000 0.297 102 H C 1.973 177.302 175.328 0.002 0.000 1.092 102 H CA 1.383 57.434 56.048 0.005 0.000 1.309 102 H CB -0.065 29.701 29.762 0.006 0.000 1.382 102 H HN 0.304 nan 8.280 nan 0.000 0.535 103 S N 0.137 115.899 115.700 0.103 0.000 2.840 103 S HA 0.146 4.617 4.470 0.000 0.000 0.235 103 S C 0.957 175.573 174.600 0.027 0.000 0.968 103 S CA 0.173 58.406 58.200 0.056 0.000 1.026 103 S CB 0.034 63.258 63.200 0.040 0.000 0.788 103 S HN 0.330 nan 8.310 nan 0.000 0.487 104 L N -0.897 120.339 121.223 0.020 0.000 3.174 104 L HA 0.347 4.687 4.340 0.000 0.000 0.283 104 L C 1.494 178.369 176.870 0.008 0.000 1.187 104 L CA 0.223 55.065 54.840 0.005 0.000 1.018 104 L CB 0.590 42.642 42.059 -0.012 0.000 1.433 104 L HN 0.432 nan 8.230 nan 0.000 0.593 105 G N 0.392 109.205 108.800 0.022 0.000 2.218 105 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 105 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 105 G C 0.167 175.081 174.900 0.022 0.000 0.994 105 G CA -0.083 45.032 45.100 0.025 0.000 0.637 105 G HN 0.002 nan 8.290 nan 0.000 0.505 106 V N 1.563 121.475 119.914 -0.003 0.000 2.408 106 V HA 0.485 4.605 4.120 0.000 0.000 0.267 106 V C 0.378 176.448 176.094 -0.040 0.000 1.047 106 V CA -0.105 62.176 62.300 -0.032 0.000 0.937 106 V CB 1.278 33.058 31.823 -0.072 0.000 0.999 106 V HN 0.271 nan 8.190 nan 0.000 0.472 107 N N 3.218 121.935 118.700 0.028 0.000 2.480 107 N HA 0.176 4.916 4.740 0.000 0.000 0.281 107 N C -0.192 175.361 175.510 0.072 0.000 1.381 107 N CA -0.235 52.888 53.050 0.122 0.000 0.903 107 N CB 0.449 39.042 38.487 0.176 0.000 1.274 107 N HN 0.875 nan 8.380 nan 0.000 0.505 108 D N -0.112 120.290 120.400 0.003 0.000 2.772 108 D HA 0.124 4.765 4.640 0.000 0.000 0.326 108 D C -0.371 175.921 176.300 -0.014 0.000 1.207 108 D CA -0.400 53.607 54.000 0.011 0.000 0.777 108 D CB 0.097 40.904 40.800 0.010 0.000 1.169 108 D HN -0.082 nan 8.370 nan 0.000 0.506 109 I N 0.378 120.932 120.570 -0.026 0.000 2.720 109 I HA 0.274 4.444 4.170 0.000 0.000 0.287 109 I C 0.275 176.393 176.117 0.001 0.000 1.090 109 I CA -0.331 60.947 61.300 -0.037 0.000 1.384 109 I CB 0.990 38.952 38.000 -0.063 0.000 1.420 109 I HN 0.224 nan 8.210 nan 0.000 0.575 110 L N 4.558 125.781 121.223 0.001 0.000 2.438 110 L HA 0.370 4.710 4.340 0.000 0.000 0.270 110 L C 0.423 177.302 176.870 0.016 0.000 0.972 110 L CA -0.138 54.710 54.840 0.013 0.000 0.831 110 L CB 1.480 43.547 42.059 0.014 0.000 1.273 110 L HN 0.814 nan 8.230 nan 0.000 0.405 111 E N 2.752 122.964 120.200 0.020 0.000 4.374 111 E HA -0.374 3.976 4.350 0.000 0.000 0.182 111 E C 0.841 177.454 176.600 0.022 0.000 1.240 111 E CA 1.658 58.070 56.400 0.019 0.000 2.386 111 E CB -0.593 29.117 29.700 0.017 0.000 1.805 111 E HN 0.722 nan 8.360 nan 0.000 0.421 112 I N 1.290 121.865 120.570 0.009 0.000 6.822 112 I HA -0.248 3.922 4.170 0.000 0.000 0.126 112 I C -0.194 175.917 176.117 -0.010 0.000 1.756 112 I CA 0.837 62.128 61.300 -0.014 0.000 2.250 112 I CB -0.247 37.775 38.000 0.037 0.000 3.407 112 I HN 0.145 nan 8.210 nan 0.000 0.229 113 K N 4.101 124.472 120.400 -0.047 0.000 2.273 113 K HA 0.243 4.563 4.320 0.000 0.000 0.287 113 K C -0.517 175.984 176.600 -0.165 0.000 1.089 113 K CA -0.212 56.030 56.287 -0.074 0.000 0.909 113 K CB 0.223 32.646 32.500 -0.129 0.000 1.123 113 K HN 0.242 nan 8.250 nan 0.000 0.473 114 F N 3.765 123.621 119.950 -0.158 0.000 2.459 114 F HA 0.192 4.720 4.527 0.000 0.000 0.346 114 F C 0.566 176.172 175.800 -0.323 0.000 1.128 114 F CA 0.018 57.923 58.000 -0.158 0.000 1.268 114 F CB 0.505 39.438 39.000 -0.110 0.000 1.161 114 F HN 0.377 nan 8.300 nan 0.000 0.583 115 F N 1.737 121.466 119.950 -0.368 0.000 2.399 115 F HA 0.472 4.999 4.527 0.000 0.000 0.334 115 F C -0.266 175.391 175.800 -0.239 0.000 1.097 115 F CA -0.513 57.222 58.000 -0.443 0.000 1.076 115 F CB 1.196 39.557 39.000 -1.064 0.000 1.162 115 F HN 0.429 nan 8.300 nan 0.000 0.495 116 E N 0.973 121.183 120.200 0.017 0.000 2.380 116 E HA 0.260 4.610 4.350 0.000 0.000 0.281 116 E C -1.812 174.803 176.600 0.024 0.000 0.999 116 E CA -1.318 55.096 56.400 0.024 0.000 0.800 116 E CB 0.839 30.540 29.700 0.002 0.000 1.228 116 E HN 0.298 nan 8.360 nan 0.000 0.436 117 N N 1.497 120.212 118.700 0.025 0.000 2.412 117 N HA -0.019 4.721 4.740 0.000 0.000 0.258 117 N C 0.464 175.975 175.510 0.001 0.000 1.236 117 N CA 0.170 53.230 53.050 0.018 0.000 0.882 117 N CB 0.791 39.280 38.487 0.004 0.000 1.066 117 N HN 0.539 nan 8.380 nan 0.000 0.465 118 R N 2.073 122.576 120.500 0.005 0.000 2.275 118 R HA 0.079 4.420 4.340 0.000 0.000 0.199 118 R C 1.313 177.607 176.300 -0.010 0.000 0.989 118 R CA 0.561 56.658 56.100 -0.005 0.000 1.016 118 R CB 0.145 30.445 30.300 0.001 0.000 0.918 118 R HN 0.645 nan 8.270 nan 0.000 0.473 119 A N 1.531 124.346 122.820 -0.009 0.000 1.874 119 A HA -0.133 4.187 4.320 0.000 0.000 0.214 119 A C 1.482 179.052 177.584 -0.025 0.000 1.189 119 A CA 1.385 53.414 52.037 -0.014 0.000 0.615 119 A CB -0.207 18.786 19.000 -0.011 0.000 0.830 119 A HN 0.570 nan 8.150 nan 0.000 0.443 120 N N -2.579 116.101 118.700 -0.033 0.000 2.197 120 N HA 0.279 5.019 4.740 0.000 0.000 0.201 120 N C 0.941 176.419 175.510 -0.053 0.000 1.148 120 N CA 1.043 54.063 53.050 -0.049 0.000 0.883 120 N CB 0.068 38.514 38.487 -0.067 0.000 1.012 120 N HN 0.781 nan 8.380 nan 0.000 0.507 121 G N 0.132 108.907 108.800 -0.041 0.000 2.155 121 G HA2 -0.382 3.578 3.960 0.000 0.000 0.257 121 G HA3 -0.382 3.578 3.960 0.000 0.000 0.257 121 G C -0.245 174.629 174.900 -0.044 0.000 0.983 121 G CA 0.428 45.505 45.100 -0.040 0.000 0.676 121 G HN 0.739 nan 8.290 nan 0.000 0.528 122 Q N 0.897 120.664 119.800 -0.055 0.000 2.311 122 Q HA 0.464 4.804 4.340 0.000 0.000 0.272 122 Q C 0.883 176.884 176.000 0.002 0.000 1.012 122 Q CA 0.350 56.117 55.803 -0.061 0.000 0.891 122 Q CB 0.539 29.198 28.738 -0.131 0.000 1.201 122 Q HN 0.431 nan 8.270 nan 0.000 0.391 123 S N 2.973 118.701 115.700 0.047 0.000 2.558 123 S HA -0.036 4.435 4.470 0.000 0.000 0.291 123 S C 0.437 175.109 174.600 0.120 0.000 1.306 123 S CA 0.311 58.565 58.200 0.090 0.000 1.056 123 S CB 0.455 63.721 63.200 0.109 0.000 0.836 123 S HN 0.715 nan 8.310 nan 0.000 0.504 124 K N 2.555 123.015 120.400 0.101 0.000 2.446 124 K HA 0.235 4.555 4.320 0.000 0.000 0.203 124 K C 1.388 178.093 176.600 0.174 0.000 1.027 124 K CA 0.458 56.819 56.287 0.123 0.000 1.166 124 K CB -0.218 32.344 32.500 0.103 0.000 0.869 124 K HN 0.979 nan 8.250 nan 0.000 0.504 125 G N 1.520 110.399 108.800 0.133 0.000 2.304 125 G HA2 -0.320 3.640 3.960 0.000 0.000 0.252 125 G HA3 -0.320 3.640 3.960 0.000 0.000 0.252 125 G C 0.067 174.985 174.900 0.029 0.000 1.014 125 G CA 0.756 45.909 45.100 0.087 0.000 0.619 125 G HN 0.430 nan 8.290 nan 0.000 0.525 126 F N -0.783 119.014 119.950 -0.255 0.000 2.620 126 F HA 0.901 5.428 4.527 0.000 0.000 0.320 126 F C -0.293 175.287 175.800 -0.367 0.000 1.069 126 F CA -1.055 56.623 58.000 -0.536 0.000 0.953 126 F CB 1.757 40.033 39.000 -1.207 0.000 1.322 126 F HN 0.876 nan 8.300 nan 0.000 0.479 127 A N 3.047 125.565 122.820 -0.504 0.000 2.465 127 A HA 0.549 4.869 4.320 0.000 0.000 0.292 127 A C -1.448 176.086 177.584 -0.083 0.000 1.041 127 A CA -0.744 51.023 52.037 -0.450 0.000 0.718 127 A CB 1.153 19.445 19.000 -1.181 0.000 1.266 127 A HN 1.207 nan 8.150 nan 0.000 0.403 128 L N 2.868 124.305 121.223 0.357 0.000 2.483 128 L HA 0.584 4.924 4.340 0.000 0.000 0.275 128 L C -0.296 176.663 176.870 0.149 0.000 1.220 128 L CA 0.134 55.239 54.840 0.442 0.000 0.833 128 L CB 1.096 43.498 42.059 0.571 0.000 1.102 128 L HN 1.131 nan 8.230 nan 0.000 0.490 129 V N 4.217 124.227 119.914 0.160 0.000 2.823 129 V HA 0.717 4.837 4.120 0.000 0.000 0.296 129 V C -0.369 175.759 176.094 0.056 0.000 1.250 129 V CA 0.249 62.582 62.300 0.054 0.000 0.939 129 V CB 1.416 33.234 31.823 -0.007 0.000 1.062 129 V HN 0.960 nan 8.190 nan 0.000 0.433 130 G N 3.101 111.923 108.800 0.037 0.000 2.491 130 G HA2 0.778 4.738 3.960 0.000 0.000 0.327 130 G HA3 0.778 4.738 3.960 0.000 0.000 0.327 130 G C -1.152 173.753 174.900 0.008 0.000 1.189 130 G CA -0.469 44.647 45.100 0.027 0.000 0.956 130 G HN 1.668 nan 8.290 nan 0.000 0.491 131 V N 0.169 120.086 119.914 0.005 0.000 2.817 131 V HA 0.615 4.735 4.120 0.000 0.000 0.303 131 V C 1.004 177.099 176.094 0.000 0.000 1.151 131 V CA 0.399 62.697 62.300 -0.004 0.000 0.929 131 V CB 1.677 33.492 31.823 -0.013 0.000 1.030 131 V HN 1.062 nan 8.190 nan 0.000 0.427 132 G N 3.651 112.452 108.800 0.001 0.000 2.524 132 G HA2 -0.110 3.850 3.960 0.000 0.000 0.215 132 G HA3 -0.110 3.850 3.960 0.000 0.000 0.215 132 G C 0.986 175.888 174.900 0.003 0.000 1.239 132 G CA 0.974 46.077 45.100 0.005 0.000 0.798 132 G HN 1.186 nan 8.290 nan 0.000 0.557 133 S N 0.440 116.141 115.700 0.001 0.000 2.558 133 S HA 0.052 4.522 4.470 0.000 0.000 0.291 133 S C 0.750 175.348 174.600 -0.002 0.000 1.306 133 S CA 0.646 58.846 58.200 0.000 0.000 1.056 133 S CB 0.566 63.766 63.200 -0.001 0.000 0.836 133 S HN 0.489 nan 8.310 nan 0.000 0.504 134 E N 2.487 122.687 120.200 -0.001 0.000 2.630 134 E HA 0.298 4.648 4.350 0.000 0.000 0.218 134 E C 1.081 177.679 176.600 -0.003 0.000 0.977 134 E CA 0.256 56.654 56.400 -0.002 0.000 1.038 134 E CB 0.515 30.215 29.700 -0.001 0.000 1.051 134 E HN 0.661 nan 8.360 nan 0.000 0.487 135 A N 0.878 123.697 122.820 -0.003 0.000 2.108 135 A HA 0.003 4.323 4.320 0.000 0.000 0.206 135 A C 2.138 179.719 177.584 -0.005 0.000 1.212 135 A CA 0.567 52.602 52.037 -0.003 0.000 0.843 135 A CB -0.082 18.917 19.000 -0.002 0.000 0.902 135 A HN 0.199 nan 8.150 nan 0.000 0.477 136 S N 0.702 116.398 115.700 -0.007 0.000 2.400 136 S HA -0.211 4.259 4.470 0.000 0.000 0.232 136 S C 2.132 176.723 174.600 -0.014 0.000 1.025 136 S CA 1.755 59.948 58.200 -0.011 0.000 0.993 136 S CB -0.857 62.334 63.200 -0.015 0.000 0.808 136 S HN 0.788 nan 8.310 nan 0.000 0.478 137 S N 2.664 118.357 115.700 -0.012 0.000 2.369 137 S HA -0.313 4.157 4.470 0.000 0.000 0.225 137 S C 1.962 176.556 174.600 -0.010 0.000 1.043 137 S CA 1.896 60.089 58.200 -0.011 0.000 1.074 137 S CB -0.777 62.419 63.200 -0.008 0.000 0.962 137 S HN 0.671 nan 8.310 nan 0.000 0.433 138 K N 0.800 121.196 120.400 -0.007 0.000 2.034 138 K HA -0.228 4.092 4.320 0.000 0.000 0.214 138 K C 2.334 178.929 176.600 -0.009 0.000 1.051 138 K CA 1.864 58.147 56.287 -0.006 0.000 0.931 138 K CB -0.348 32.149 32.500 -0.004 0.000 0.715 138 K HN 0.432 nan 8.250 nan 0.000 0.446 139 K N 0.438 120.832 120.400 -0.009 0.000 2.032 139 K HA -0.231 4.089 4.320 0.000 0.000 0.218 139 K C 2.208 178.799 176.600 -0.014 0.000 1.054 139 K CA 2.455 58.736 56.287 -0.011 0.000 0.941 139 K CB -0.481 32.012 32.500 -0.012 0.000 0.720 139 K HN 0.166 nan 8.250 nan 0.000 0.449 140 L N 0.519 121.731 121.223 -0.018 0.000 1.956 140 L HA -0.289 4.051 4.340 0.000 0.000 0.216 140 L C 2.688 179.547 176.870 -0.019 0.000 1.073 140 L CA 1.317 56.144 54.840 -0.021 0.000 0.762 140 L CB -0.775 41.269 42.059 -0.025 0.000 0.889 140 L HN 0.239 nan 8.230 nan 0.000 0.433 141 M N -0.074 119.516 119.600 -0.017 0.000 2.147 141 M HA -0.289 4.191 4.480 0.000 0.000 0.253 141 M C 1.939 178.230 176.300 -0.015 0.000 1.075 141 M CA 2.071 57.361 55.300 -0.017 0.000 1.085 141 M CB -1.336 31.257 32.600 -0.011 0.000 1.305 141 M HN 0.365 nan 8.290 nan 0.000 0.409 142 D N -0.408 119.985 120.400 -0.012 0.000 2.162 142 D HA 0.010 4.650 4.640 0.000 0.000 0.205 142 D C 2.136 178.430 176.300 -0.010 0.000 0.964 142 D CA 0.970 54.965 54.000 -0.009 0.000 0.847 142 D CB -0.151 40.645 40.800 -0.007 0.000 0.988 142 D HN 0.242 nan 8.370 nan 0.000 0.480 143 L N 0.196 121.412 121.223 -0.011 0.000 2.357 143 L HA 0.160 4.501 4.340 0.000 0.000 0.211 143 L C 2.244 179.106 176.870 -0.013 0.000 1.075 143 L CA 0.433 55.267 54.840 -0.011 0.000 0.830 143 L CB -0.520 41.534 42.059 -0.009 0.000 0.996 143 L HN -0.004 nan 8.230 nan 0.000 0.467 144 L N -0.281 120.932 121.223 -0.017 0.000 1.994 144 L HA -0.053 4.287 4.340 0.000 0.000 0.208 144 L C -1.119 175.740 176.870 -0.018 0.000 1.071 144 L CA 0.856 55.684 54.840 -0.020 0.000 0.745 144 L CB -0.912 41.132 42.059 -0.024 0.000 0.892 144 L HN 0.177 nan 8.230 nan 0.000 0.431 145 P HA -0.034 nan 4.420 nan 0.000 0.269 145 P C -0.043 177.250 177.300 -0.012 0.000 1.217 145 P CA 0.311 63.402 63.100 -0.015 0.000 0.783 145 P CB 0.357 32.048 31.700 -0.015 0.000 0.898 146 K N -1.486 118.908 120.400 -0.010 0.000 3.341 146 K HA -0.153 4.168 4.320 0.000 0.000 0.305 146 K C -0.217 176.378 176.600 -0.008 0.000 1.270 146 K CA 1.043 57.325 56.287 -0.007 0.000 0.897 146 K CB -1.033 31.463 32.500 -0.006 0.000 1.264 146 K HN 0.526 nan 8.250 nan 0.000 0.468 147 R N 0.462 120.955 120.500 -0.012 0.000 2.854 147 R HA 0.424 4.764 4.340 0.000 0.000 0.271 147 R C -0.253 176.037 176.300 -0.017 0.000 0.996 147 R CA -0.633 55.458 56.100 -0.014 0.000 0.961 147 R CB 1.116 31.405 30.300 -0.017 0.000 1.182 147 R HN 0.084 nan 8.270 nan 0.000 0.479 148 E N 1.991 122.179 120.200 -0.020 0.000 2.141 148 E HA 0.316 4.666 4.350 0.000 0.000 0.259 148 E C -0.635 175.937 176.600 -0.047 0.000 0.883 148 E CA -0.371 56.016 56.400 -0.022 0.000 0.744 148 E CB 1.266 30.961 29.700 -0.008 0.000 1.150 148 E HN 0.248 nan 8.360 nan 0.000 0.420 149 L N 4.681 125.871 121.223 -0.056 0.000 2.260 149 L HA 0.256 4.596 4.340 0.000 0.000 0.289 149 L C -0.040 176.798 176.870 -0.054 0.000 1.057 149 L CA -0.584 54.185 54.840 -0.118 0.000 0.811 149 L CB 0.342 42.350 42.059 -0.085 0.000 1.184 149 L HN 0.648 nan 8.230 nan 0.000 0.429 150 H N 2.588 121.677 119.070 0.032 0.000 2.592 150 H HA -0.169 4.387 4.556 0.000 0.000 0.323 150 H C 1.335 176.696 175.328 0.054 0.000 1.117 150 H CA 0.757 56.854 56.048 0.082 0.000 1.120 150 H CB -1.109 28.737 29.762 0.140 0.000 1.561 150 H HN 1.070 nan 8.280 nan 0.000 0.409 151 G N 0.872 109.734 108.800 0.103 0.000 2.321 151 G HA2 -0.316 3.644 3.960 0.000 0.000 0.287 151 G HA3 -0.316 3.644 3.960 0.000 0.000 0.287 151 G C 0.072 175.002 174.900 0.050 0.000 1.018 151 G CA 0.927 46.070 45.100 0.072 0.000 0.855 151 G HN 0.654 nan 8.290 nan 0.000 0.507 152 Q N -0.478 119.338 119.800 0.028 0.000 2.331 152 Q HA 0.242 4.583 4.340 0.000 0.000 0.272 152 Q C -0.669 175.326 176.000 -0.009 0.000 1.062 152 Q CA -0.887 54.917 55.803 0.002 0.000 0.806 152 Q CB 1.409 30.131 28.738 -0.025 0.000 1.312 152 Q HN 0.331 nan 8.270 nan 0.000 0.431 153 N N 3.850 122.546 118.700 -0.007 0.000 2.430 153 N HA 0.232 4.972 4.740 0.000 0.000 0.265 153 N C -2.269 173.233 175.510 -0.014 0.000 1.100 153 N CA -1.003 52.041 53.050 -0.010 0.000 0.961 153 N CB 0.886 39.370 38.487 -0.006 0.000 1.075 153 N HN 0.313 nan 8.380 nan 0.000 0.478 154 P HA 0.073 nan 4.420 nan 0.000 0.274 154 P C -0.333 176.959 177.300 -0.013 0.000 1.264 154 P CA -0.239 62.848 63.100 -0.022 0.000 0.795 154 P CB 0.877 32.560 31.700 -0.029 0.000 1.064 155 V N 0.169 120.079 119.914 -0.007 0.000 2.558 155 V HA 0.076 4.196 4.120 0.000 0.000 0.261 155 V C 0.043 176.133 176.094 -0.007 0.000 0.958 155 V CA -0.687 61.613 62.300 0.001 0.000 0.852 155 V CB 1.313 33.165 31.823 0.048 0.000 1.067 155 V HN 0.201 nan 8.190 nan 0.000 0.468 156 V N 3.860 123.757 119.914 -0.028 0.000 2.479 156 V HA 0.457 4.578 4.120 0.000 0.000 0.281 156 V C 0.780 176.828 176.094 -0.077 0.000 1.031 156 V CA 0.611 62.891 62.300 -0.033 0.000 1.038 156 V CB 0.968 32.774 31.823 -0.028 0.000 0.981 156 V HN 0.962 nan 8.190 nan 0.000 0.478 157 T N 4.081 118.574 114.554 -0.102 0.000 2.896 157 T HA 0.653 5.003 4.350 0.000 0.000 0.297 157 T C -3.072 171.578 174.700 -0.083 0.000 1.108 157 T CA -2.316 59.647 62.100 -0.228 0.000 1.004 157 T CB 2.703 71.043 68.868 -0.880 0.000 1.159 157 T HN 0.333 nan 8.240 nan 0.000 0.499 158 P HA 0.293 nan 4.420 nan 0.000 0.273 158 P C -0.347 176.948 177.300 -0.008 0.000 1.250 158 P CA -0.567 62.566 63.100 0.056 0.000 0.793 158 P CB 0.303 32.070 31.700 0.112 0.000 1.011 159 V N 2.125 121.903 119.914 -0.226 0.000 2.715 159 V HA 0.328 4.448 4.120 0.000 0.000 0.299 159 V C 0.468 176.428 176.094 -0.224 0.000 1.054 159 V CA 0.635 62.602 62.300 -0.556 0.000 1.077 159 V CB 0.040 31.622 31.823 -0.402 0.000 0.972 159 V HN 0.714 nan 8.190 nan 0.000 0.484 160 N N 2.727 121.330 118.700 -0.162 0.000 2.827 160 N HA 0.101 4.841 4.740 0.000 0.000 0.248 160 N C -0.094 175.430 175.510 0.023 0.000 1.074 160 N CA -0.644 52.332 53.050 -0.123 0.000 1.042 160 N CB 1.375 39.575 38.487 -0.478 0.000 1.684 160 N HN 0.522 nan 8.380 nan 0.000 0.542 161 K N 0.905 121.303 120.400 -0.003 0.000 2.515 161 K HA 0.037 4.357 4.320 0.000 0.000 0.196 161 K C 0.716 177.300 176.600 -0.028 0.000 1.038 161 K CA 0.932 57.244 56.287 0.042 0.000 0.967 161 K CB 0.320 32.837 32.500 0.029 0.000 0.780 161 K HN 0.455 nan 8.250 nan 0.000 0.483 162 Q N -0.822 118.888 119.800 -0.150 0.000 2.339 162 Q HA -0.005 4.336 4.340 0.000 0.000 0.205 162 Q C 1.513 177.411 176.000 -0.171 0.000 0.925 162 Q CA 0.741 56.423 55.803 -0.201 0.000 0.898 162 Q CB 0.161 28.713 28.738 -0.309 0.000 1.013 162 Q HN 0.244 nan 8.270 nan 0.000 0.504 163 F N 0.630 120.507 119.950 -0.121 0.000 2.113 163 F HA -0.155 4.372 4.527 0.000 0.000 0.297 163 F C 2.244 177.860 175.800 -0.307 0.000 1.103 163 F CA 0.382 58.219 58.000 -0.272 0.000 1.248 163 F CB -0.908 38.050 39.000 -0.069 0.000 0.999 163 F HN 0.038 nan 8.300 nan 0.000 0.475 164 L N -0.078 121.236 121.223 0.151 0.000 1.976 164 L HA -0.316 4.024 4.340 0.000 0.000 0.223 164 L C 2.436 179.259 176.870 -0.077 0.000 1.081 164 L CA 2.239 57.078 54.840 -0.001 0.000 0.784 164 L CB -1.514 40.613 42.059 0.114 0.000 0.896 164 L HN 0.135 nan 8.230 nan 0.000 0.438 165 S N -1.016 114.659 115.700 -0.041 0.000 2.440 165 S HA -0.267 4.203 4.470 0.000 0.000 0.240 165 S C 1.709 176.256 174.600 -0.089 0.000 1.014 165 S CA 1.540 59.711 58.200 -0.049 0.000 0.980 165 S CB -0.190 62.983 63.200 -0.045 0.000 0.775 165 S HN 0.496 nan 8.310 nan 0.000 0.499 166 Q N -0.127 119.575 119.800 -0.165 0.000 2.013 166 Q HA -0.024 4.316 4.340 0.000 0.000 0.195 166 Q C 1.596 177.443 176.000 -0.256 0.000 0.974 166 Q CA 0.943 56.606 55.803 -0.234 0.000 0.826 166 Q CB -0.214 28.329 28.738 -0.325 0.000 0.895 166 Q HN 0.441 nan 8.270 nan 0.000 0.448 167 F N 1.961 121.732 119.950 -0.299 0.000 2.095 167 F HA -0.210 4.317 4.527 0.000 0.000 0.298 167 F C 2.444 178.083 175.800 -0.268 0.000 1.104 167 F CA 1.334 59.061 58.000 -0.454 0.000 1.232 167 F CB -0.654 37.621 39.000 -1.208 0.000 0.987 167 F HN 0.183 nan 8.300 nan 0.000 0.475 168 E N -0.316 119.855 120.200 -0.047 0.000 2.070 168 E HA -0.259 4.091 4.350 0.000 0.000 0.197 168 E C 2.148 178.776 176.600 0.046 0.000 1.004 168 E CA 1.552 57.981 56.400 0.048 0.000 0.805 168 E CB -0.548 29.179 29.700 0.046 0.000 0.744 168 E HN 0.328 nan 8.360 nan 0.000 0.451 169 M N 0.587 120.192 119.600 0.008 0.000 2.279 169 M HA -0.118 4.362 4.480 0.000 0.000 0.264 169 M C 2.090 178.405 176.300 0.026 0.000 1.062 169 M CA 1.235 56.541 55.300 0.011 0.000 1.099 169 M CB -0.393 32.199 32.600 -0.012 0.000 1.394 169 M HN 0.071 nan 8.290 nan 0.000 0.426 170 Q N -0.579 119.242 119.800 0.036 0.000 2.123 170 Q HA -0.140 4.200 4.340 0.000 0.000 0.199 170 Q C 2.079 178.127 176.000 0.080 0.000 0.966 170 Q CA 1.728 57.566 55.803 0.058 0.000 0.845 170 Q CB 0.019 28.806 28.738 0.082 0.000 0.907 170 Q HN 0.634 nan 8.270 nan 0.000 0.439 171 S N 1.213 116.974 115.700 0.102 0.000 2.392 171 S HA -0.164 4.306 4.470 0.000 0.000 0.232 171 S C 0.892 175.543 174.600 0.084 0.000 1.041 171 S CA 0.754 59.021 58.200 0.113 0.000 1.026 171 S CB -0.548 62.734 63.200 0.136 0.000 0.845 171 S HN 0.304 nan 8.310 nan 0.000 0.465 172 R N 2.848 123.388 120.500 0.067 0.000 2.824 172 R HA 0.545 4.885 4.340 0.000 0.000 0.240 172 R C 0.241 176.572 176.300 0.052 0.000 1.548 172 R CA 0.504 56.635 56.100 0.052 0.000 1.119 172 R CB -1.550 28.774 30.300 0.041 0.000 1.189 172 R HN 0.666 nan 8.270 nan 0.000 0.596 173 K N 0.000 120.436 120.400 0.061 0.000 2.780 173 K HA 0.000 4.320 4.320 0.000 0.000 0.191 173 K CA 0.000 56.326 56.287 0.065 0.000 0.838 173 K CB 0.000 32.547 32.500 0.078 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543