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 3erj_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLKQVIVVRD DLKLSRGKLA VQVAHAAIIG YLKSDSSLRR KWLDEGQKKV DATA SEQUENCE VLKVKSLEEL LGIKHKAESL GLVTGLVQDA GLTEVPPGTI TAVVIGPDEE DATA SEQUENCE RKIDKVTXXL PLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.752 174.700 0.087 0.000 1.109 2 T CA 0.000 62.141 62.100 0.068 0.000 1.349 2 T CB 0.000 68.904 68.868 0.061 0.000 0.612 3 L N 2.233 123.544 121.223 0.147 0.000 2.334 3 L HA 0.824 5.164 4.340 0.000 0.000 0.272 3 L C -0.064 176.962 176.870 0.260 0.000 1.020 3 L CA -0.826 54.116 54.840 0.171 0.000 0.812 3 L CB 1.880 44.076 42.059 0.229 0.000 1.264 3 L HN 0.542 nan 8.230 nan 0.000 0.439 4 K N 1.702 122.177 120.400 0.125 0.000 2.551 4 K HA 0.357 4.678 4.320 0.000 0.000 0.269 4 K C -1.760 174.828 176.600 -0.019 0.000 0.949 4 K CA -0.689 55.710 56.287 0.187 0.000 0.849 4 K CB 2.650 35.231 32.500 0.135 0.000 1.411 4 K HN 0.601 nan 8.250 nan 0.000 0.432 5 Q N 2.853 122.696 119.800 0.071 0.000 2.337 5 Q HA 0.489 4.829 4.340 0.000 0.000 0.266 5 Q C -1.600 174.424 176.000 0.039 0.000 1.023 5 Q CA -0.876 54.883 55.803 -0.074 0.000 0.829 5 Q CB 2.100 30.757 28.738 -0.134 0.000 1.306 5 Q HN 0.401 nan 8.270 nan 0.000 0.449 6 V N 5.324 125.236 119.914 -0.003 0.000 2.513 6 V HA 0.537 4.657 4.120 0.000 0.000 0.299 6 V C -0.321 175.786 176.094 0.021 0.000 1.035 6 V CA -0.603 61.710 62.300 0.021 0.000 0.889 6 V CB 1.742 33.570 31.823 0.008 0.000 0.988 6 V HN 0.726 nan 8.190 nan 0.000 0.440 7 I N 4.437 125.029 120.570 0.036 0.000 2.466 7 I HA 0.567 4.737 4.170 0.000 0.000 0.289 7 I C -0.931 175.204 176.117 0.029 0.000 1.026 7 I CA -0.737 60.584 61.300 0.036 0.000 1.078 7 I CB 2.173 40.203 38.000 0.050 0.000 1.249 7 I HN 0.282 nan 8.210 nan 0.000 0.429 8 V N 6.532 126.461 119.914 0.025 0.000 2.604 8 V HA 0.591 4.711 4.120 0.000 0.000 0.305 8 V C -0.010 176.097 176.094 0.022 0.000 1.043 8 V CA -0.715 61.598 62.300 0.021 0.000 0.888 8 V CB 1.982 33.816 31.823 0.018 0.000 0.995 8 V HN 0.541 nan 8.190 nan 0.000 0.429 9 V N 2.464 122.390 119.914 0.019 0.000 3.166 9 V HA 0.763 4.883 4.120 0.000 0.000 0.317 9 V C -0.498 175.605 176.094 0.015 0.000 1.136 9 V CA -1.250 61.062 62.300 0.018 0.000 1.035 9 V CB 2.089 33.922 31.823 0.016 0.000 1.110 9 V HN 0.838 nan 8.190 nan 0.000 0.450 10 R N 0.878 121.387 120.500 0.014 0.000 2.514 10 R HA 0.447 4.788 4.340 0.000 0.000 0.301 10 R C -0.058 176.248 176.300 0.010 0.000 0.962 10 R CA -0.134 55.974 56.100 0.012 0.000 0.882 10 R CB 1.489 31.796 30.300 0.012 0.000 1.143 10 R HN 0.950 nan 8.270 nan 0.000 0.452 11 D N 1.362 121.767 120.400 0.008 0.000 2.360 11 D HA -0.109 4.531 4.640 0.000 0.000 0.210 11 D C 0.250 176.553 176.300 0.006 0.000 1.047 11 D CA 0.309 54.313 54.000 0.007 0.000 0.854 11 D CB 0.290 41.094 40.800 0.006 0.000 0.936 11 D HN 0.586 nan 8.370 nan 0.000 0.514 12 D N 0.553 120.957 120.400 0.006 0.000 2.340 12 D HA -0.008 4.632 4.640 0.000 0.000 0.220 12 D C 0.437 176.741 176.300 0.006 0.000 1.039 12 D CA -0.383 53.620 54.000 0.005 0.000 0.866 12 D CB -0.111 40.691 40.800 0.005 0.000 0.913 12 D HN 0.176 nan 8.370 nan 0.000 0.523 13 L N 1.038 122.266 121.223 0.008 0.000 2.294 13 L HA 0.361 4.701 4.340 0.000 0.000 0.283 13 L C -0.942 175.933 176.870 0.008 0.000 1.015 13 L CA -0.617 54.228 54.840 0.009 0.000 0.831 13 L CB 1.414 43.480 42.059 0.011 0.000 1.217 13 L HN -0.309 nan 8.230 nan 0.000 0.420 14 K N 5.713 126.118 120.400 0.007 0.000 2.268 14 K HA 0.437 4.758 4.320 0.000 0.000 0.276 14 K C -0.813 175.791 176.600 0.007 0.000 1.080 14 K CA -0.538 55.752 56.287 0.006 0.000 0.910 14 K CB 1.244 33.747 32.500 0.005 0.000 1.163 14 K HN 0.400 nan 8.250 nan 0.000 0.465 15 L N 0.961 122.188 121.223 0.007 0.000 2.352 15 L HA 0.357 4.698 4.340 0.000 0.000 0.269 15 L C 0.669 177.542 176.870 0.005 0.000 1.034 15 L CA -0.187 54.658 54.840 0.008 0.000 0.806 15 L CB 1.433 43.498 42.059 0.009 0.000 1.244 15 L HN 0.490 nan 8.230 nan 0.000 0.447 16 S N 0.580 116.284 115.700 0.006 0.000 2.587 16 S HA 0.255 4.726 4.470 0.000 0.000 0.260 16 S C 0.041 174.641 174.600 0.001 0.000 1.353 16 S CA -0.506 57.696 58.200 0.004 0.000 0.995 16 S CB 0.122 63.326 63.200 0.005 0.000 0.912 16 S HN 0.373 nan 8.310 nan 0.000 0.568 17 R N 0.860 121.360 120.500 -0.000 0.000 2.504 17 R HA 0.250 4.590 4.340 0.000 0.000 0.291 17 R C 1.530 177.827 176.300 -0.006 0.000 0.974 17 R CA 0.858 56.956 56.100 -0.003 0.000 1.077 17 R CB -0.590 29.709 30.300 -0.002 0.000 0.926 17 R HN 0.998 nan 8.270 nan 0.000 0.407 18 G N 2.134 110.929 108.800 -0.009 0.000 2.234 18 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 18 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 18 G C 1.021 175.907 174.900 -0.023 0.000 0.987 18 G CA 0.283 45.373 45.100 -0.015 0.000 0.625 18 G HN 0.514 nan 8.290 nan 0.000 0.532 19 K N 0.102 120.492 120.400 -0.017 0.000 2.148 19 K HA 0.177 4.497 4.320 0.000 0.000 0.204 19 K C 2.461 179.043 176.600 -0.031 0.000 1.050 19 K CA 1.207 57.481 56.287 -0.021 0.000 0.942 19 K CB -0.385 32.114 32.500 -0.002 0.000 0.724 19 K HN 0.563 nan 8.250 nan 0.000 0.446 20 L N 0.869 122.079 121.223 -0.021 0.000 2.017 20 L HA -0.192 4.148 4.340 0.000 0.000 0.208 20 L C 2.286 179.134 176.870 -0.036 0.000 1.073 20 L CA 1.692 56.521 54.840 -0.019 0.000 0.745 20 L CB -0.423 41.630 42.059 -0.009 0.000 0.894 20 L HN 0.142 nan 8.230 nan 0.000 0.432 21 A N -0.841 121.954 122.820 -0.041 0.000 1.940 21 A HA -0.180 4.140 4.320 0.000 0.000 0.219 21 A C 2.197 179.723 177.584 -0.096 0.000 1.176 21 A CA 1.984 53.991 52.037 -0.050 0.000 0.631 21 A CB -1.007 17.969 19.000 -0.041 0.000 0.814 21 A HN 0.364 nan 8.150 nan 0.000 0.446 22 V N 0.035 119.868 119.914 -0.135 0.000 2.295 22 V HA -0.262 3.858 4.120 0.000 0.000 0.246 22 V C 2.732 178.563 176.094 -0.438 0.000 1.049 22 V CA 2.033 64.163 62.300 -0.284 0.000 1.024 22 V CB -0.748 30.924 31.823 -0.252 0.000 0.648 22 V HN 0.558 nan 8.190 nan 0.000 0.447 23 Q N -0.281 119.390 119.800 -0.215 0.000 2.124 23 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 23 Q C 2.381 178.368 176.000 -0.023 0.000 0.977 23 Q CA 1.506 57.267 55.803 -0.069 0.000 0.850 23 Q CB -0.878 27.873 28.738 0.022 0.000 0.901 23 Q HN 0.557 nan 8.270 nan 0.000 0.429 24 V N 1.384 121.276 119.914 -0.037 0.000 2.343 24 V HA -0.261 3.859 4.120 0.000 0.000 0.247 24 V C 2.396 178.497 176.094 0.012 0.000 1.051 24 V CA 1.803 64.104 62.300 0.002 0.000 1.036 24 V CB -1.113 30.709 31.823 -0.001 0.000 0.654 24 V HN 0.349 nan 8.190 nan 0.000 0.451 25 A N -1.078 121.717 122.820 -0.043 0.000 1.902 25 A HA -0.260 4.061 4.320 0.000 0.000 0.217 25 A C 1.993 179.619 177.584 0.071 0.000 1.181 25 A CA 2.026 54.054 52.037 -0.014 0.000 0.623 25 A CB -0.872 18.084 19.000 -0.074 0.000 0.818 25 A HN 0.732 nan 8.150 nan 0.000 0.443 26 H N -0.748 118.341 119.070 0.031 0.000 2.321 26 H HA -0.054 4.502 4.556 0.001 0.000 0.300 26 H C 2.552 177.905 175.328 0.041 0.000 1.087 26 H CA 0.824 56.891 56.048 0.033 0.000 1.319 26 H CB 0.005 29.783 29.762 0.025 0.000 1.379 26 H HN 0.567 nan 8.280 nan 0.000 0.501 27 A N 1.248 124.171 122.820 0.172 0.000 1.908 27 A HA -0.185 4.135 4.320 0.000 0.000 0.218 27 A C 2.571 180.220 177.584 0.108 0.000 1.181 27 A CA 1.481 53.585 52.037 0.111 0.000 0.627 27 A CB -1.004 18.045 19.000 0.081 0.000 0.818 27 A HN 0.486 nan 8.150 nan 0.000 0.445 28 A N 0.151 123.045 122.820 0.123 0.000 1.883 28 A HA -0.124 4.196 4.320 0.000 0.000 0.217 28 A C 2.056 179.752 177.584 0.186 0.000 1.186 28 A CA 1.751 53.885 52.037 0.161 0.000 0.624 28 A CB -0.563 18.532 19.000 0.159 0.000 0.822 28 A HN 0.425 nan 8.150 nan 0.000 0.444 29 I N -0.022 120.644 120.570 0.159 0.000 2.127 29 I HA -0.252 3.918 4.170 0.000 0.000 0.241 29 I C 2.514 178.736 176.117 0.175 0.000 1.075 29 I CA 1.463 62.861 61.300 0.164 0.000 1.334 29 I CB -1.271 36.805 38.000 0.127 0.000 1.040 29 I HN 0.324 nan 8.210 nan 0.000 0.405 30 I N 0.870 121.512 120.570 0.120 0.000 2.151 30 I HA -0.256 3.915 4.170 0.000 0.000 0.243 30 I C 2.698 178.851 176.117 0.059 0.000 1.080 30 I CA 1.758 63.103 61.300 0.076 0.000 1.339 30 I CB -0.881 37.149 38.000 0.050 0.000 1.039 30 I HN 0.256 nan 8.210 nan 0.000 0.409 31 G N -0.337 108.496 108.800 0.055 0.000 2.418 31 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 31 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 31 G C 1.618 176.500 174.900 -0.030 0.000 1.158 31 G CA 0.784 45.876 45.100 -0.015 0.000 0.771 31 G HN 0.401 nan 8.290 nan 0.000 0.545 32 Y N 1.148 121.431 120.300 -0.029 0.000 2.114 32 Y HA -0.063 4.487 4.550 0.000 0.000 0.284 32 Y C 2.605 178.512 175.900 0.012 0.000 1.143 32 Y CA 1.532 59.642 58.100 0.016 0.000 1.135 32 Y CB -0.283 38.267 38.460 0.151 0.000 0.980 32 Y HN 0.099 nan 8.280 nan 0.000 0.499 33 L N 0.209 121.500 121.223 0.113 0.000 2.079 33 L HA -0.247 4.093 4.340 0.000 0.000 0.210 33 L C 2.235 179.057 176.870 -0.081 0.000 1.081 33 L CA 1.810 56.663 54.840 0.022 0.000 0.752 33 L CB -0.499 41.623 42.059 0.106 0.000 0.896 33 L HN 0.202 nan 8.230 nan 0.000 0.433 34 K N -0.760 119.597 120.400 -0.073 0.000 2.366 34 K HA 0.052 4.372 4.320 0.000 0.000 0.198 34 K C 0.905 177.430 176.600 -0.124 0.000 1.044 34 K CA 0.019 56.257 56.287 -0.081 0.000 0.973 34 K CB 0.109 32.574 32.500 -0.058 0.000 0.767 34 K HN 0.151 nan 8.250 nan 0.000 0.475 35 S N 1.478 117.065 115.700 -0.188 0.000 2.600 35 S HA -0.019 4.452 4.470 0.000 0.000 0.265 35 S C -0.147 174.336 174.600 -0.195 0.000 1.325 35 S CA -0.658 57.417 58.200 -0.208 0.000 1.002 35 S CB 0.837 63.870 63.200 -0.279 0.000 0.921 35 S HN 0.197 nan 8.310 nan 0.000 0.554 36 D N 0.725 121.036 120.400 -0.149 0.000 2.455 36 D HA 0.085 4.726 4.640 0.000 0.000 0.241 36 D C 1.361 177.589 176.300 -0.120 0.000 1.138 36 D CA 0.395 54.329 54.000 -0.111 0.000 0.877 36 D CB 0.714 41.467 40.800 -0.079 0.000 1.187 36 D HN 0.388 nan 8.370 nan 0.000 0.451 37 S N 2.037 117.679 115.700 -0.096 0.000 2.370 37 S HA -0.256 4.214 4.470 0.000 0.000 0.226 37 S C 2.006 176.589 174.600 -0.028 0.000 1.033 37 S CA 1.263 59.418 58.200 -0.076 0.000 1.011 37 S CB -0.531 62.645 63.200 -0.040 0.000 0.852 37 S HN 0.430 nan 8.310 nan 0.000 0.457 38 S N 1.141 116.831 115.700 -0.018 0.000 2.357 38 S HA 0.114 4.584 4.470 0.000 0.000 0.221 38 S C 1.792 176.405 174.600 0.021 0.000 1.031 38 S CA 0.902 59.107 58.200 0.007 0.000 0.982 38 S CB -0.658 62.543 63.200 0.002 0.000 0.853 38 S HN 0.572 nan 8.310 nan 0.000 0.458 39 L N 2.270 123.491 121.223 -0.002 0.000 2.017 39 L HA -0.133 4.207 4.340 0.000 0.000 0.208 39 L C 2.758 179.666 176.870 0.063 0.000 1.073 39 L CA 1.962 56.808 54.840 0.009 0.000 0.745 39 L CB -0.463 41.571 42.059 -0.043 0.000 0.894 39 L HN 0.447 nan 8.230 nan 0.000 0.432 40 R N -0.329 120.187 120.500 0.027 0.000 2.115 40 R HA -0.216 4.125 4.340 0.000 0.000 0.230 40 R C 2.331 178.821 176.300 0.317 0.000 1.111 40 R CA 1.393 57.591 56.100 0.163 0.000 0.976 40 R CB -0.744 29.502 30.300 -0.090 0.000 0.870 40 R HN 0.365 nan 8.270 nan 0.000 0.445 41 R N 1.600 122.207 120.500 0.179 0.000 2.081 41 R HA -0.140 4.200 4.340 0.000 0.000 0.235 41 R C 2.151 178.545 176.300 0.156 0.000 1.131 41 R CA 1.961 58.162 56.100 0.167 0.000 0.960 41 R CB -0.172 30.188 30.300 0.100 0.000 0.856 41 R HN 0.290 nan 8.270 nan 0.000 0.436 42 K N -0.435 120.053 120.400 0.146 0.000 2.057 42 K HA -0.198 4.122 4.320 0.000 0.000 0.206 42 K C 1.901 178.613 176.600 0.188 0.000 1.050 42 K CA 1.545 57.910 56.287 0.129 0.000 0.935 42 K CB -0.406 32.157 32.500 0.105 0.000 0.715 42 K HN 0.284 nan 8.250 nan 0.000 0.439 43 W N 1.737 123.058 121.300 0.035 0.000 2.318 43 W HA -0.227 4.433 4.660 0.000 0.000 0.313 43 W C 1.421 177.972 176.519 0.053 0.000 1.221 43 W CA 1.595 58.966 57.345 0.043 0.000 1.266 43 W CB -0.510 28.983 29.460 0.054 0.000 1.150 43 W HN 0.034 nan 8.180 nan 0.000 0.496 44 L N 0.313 121.572 121.223 0.060 0.000 2.012 44 L HA -0.259 4.081 4.340 0.000 0.000 0.210 44 L C 2.338 179.125 176.870 -0.138 0.000 1.073 44 L CA 1.892 56.627 54.840 -0.174 0.000 0.748 44 L CB -0.998 41.066 42.059 0.007 0.000 0.891 44 L HN -0.074 nan 8.230 nan 0.000 0.431 45 D N -0.057 120.325 120.400 -0.030 0.000 2.218 45 D HA -0.186 4.455 4.640 0.000 0.000 0.204 45 D C 1.907 178.181 176.300 -0.044 0.000 0.976 45 D CA 1.145 55.129 54.000 -0.026 0.000 0.853 45 D CB -0.053 40.754 40.800 0.012 0.000 0.939 45 D HN 0.489 nan 8.370 nan 0.000 0.481 46 E N -0.485 119.688 120.200 -0.045 0.000 2.427 46 E HA 0.127 4.477 4.350 0.000 0.000 0.196 46 E C 1.124 177.666 176.600 -0.097 0.000 1.028 46 E CA 0.440 56.816 56.400 -0.039 0.000 0.864 46 E CB 0.398 30.110 29.700 0.021 0.000 0.813 46 E HN 0.303 nan 8.360 nan 0.000 0.514 47 G N 1.889 110.575 108.800 -0.190 0.000 2.148 47 G HA2 -0.288 3.672 3.960 0.000 0.000 0.157 47 G HA3 -0.288 3.672 3.960 0.000 0.000 0.157 47 G C 0.124 174.789 174.900 -0.393 0.000 1.012 47 G CA -0.122 44.845 45.100 -0.222 0.000 0.677 47 G HN 0.311 nan 8.290 nan 0.000 0.506 48 Q N -0.552 118.796 119.800 -0.754 0.000 2.406 48 Q HA -0.283 4.057 4.340 0.000 0.000 0.339 48 Q C 0.257 175.855 176.000 -0.671 0.000 1.337 48 Q CA 1.667 56.483 55.803 -1.645 0.000 0.985 48 Q CB -1.549 26.188 28.738 -1.668 0.000 1.216 48 Q HN 0.777 nan 8.270 nan 0.000 0.415 49 K N 1.390 121.690 120.400 -0.167 0.000 2.511 49 K HA 0.042 4.362 4.320 0.000 0.000 0.280 49 K C -0.524 176.282 176.600 0.344 0.000 1.008 49 K CA 0.652 57.013 56.287 0.124 0.000 1.050 49 K CB 0.519 33.105 32.500 0.144 0.000 0.889 49 K HN 0.403 nan 8.250 nan 0.000 0.484 50 K N 1.940 122.465 120.400 0.209 0.000 2.466 50 K HA 0.563 4.884 4.320 0.000 0.000 0.260 50 K C -1.685 174.988 176.600 0.121 0.000 1.011 50 K CA -1.096 55.320 56.287 0.215 0.000 0.871 50 K CB 2.395 35.026 32.500 0.218 0.000 1.404 50 K HN 0.290 nan 8.250 nan 0.000 0.450 51 V N 1.253 121.227 119.914 0.100 0.000 2.808 51 V HA 0.452 4.573 4.120 0.000 0.000 0.308 51 V C -1.761 174.366 176.094 0.055 0.000 1.099 51 V CA -0.651 61.688 62.300 0.065 0.000 0.920 51 V CB 2.075 33.930 31.823 0.053 0.000 1.014 51 V HN 0.481 nan 8.190 nan 0.000 0.425 52 V N 7.769 127.709 119.914 0.043 0.000 2.409 52 V HA 0.591 4.712 4.120 0.000 0.000 0.291 52 V C -0.179 175.931 176.094 0.027 0.000 1.020 52 V CA -0.363 61.959 62.300 0.035 0.000 0.848 52 V CB 1.375 33.217 31.823 0.032 0.000 0.990 52 V HN 0.753 nan 8.190 nan 0.000 0.430 53 L N 3.763 125.001 121.223 0.024 0.000 2.279 53 L HA 0.753 5.093 4.340 0.000 0.000 0.262 53 L C -0.437 176.443 176.870 0.017 0.000 1.019 53 L CA -0.922 53.929 54.840 0.019 0.000 0.823 53 L CB 2.267 44.337 42.059 0.019 0.000 1.358 53 L HN 0.501 nan 8.230 nan 0.000 0.432 54 K N 0.608 121.016 120.400 0.014 0.000 2.464 54 K HA 0.715 5.036 4.320 0.000 0.000 0.253 54 K C -1.392 175.215 176.600 0.011 0.000 0.933 54 K CA -0.613 55.681 56.287 0.013 0.000 0.801 54 K CB 2.462 34.968 32.500 0.011 0.000 1.271 54 K HN 0.451 nan 8.250 nan 0.000 0.430 55 V N -0.012 119.908 119.914 0.011 0.000 3.113 55 V HA 0.432 4.553 4.120 0.000 0.000 0.316 55 V C 1.320 177.419 176.094 0.008 0.000 1.125 55 V CA -0.821 61.485 62.300 0.010 0.000 1.026 55 V CB 1.694 33.523 31.823 0.011 0.000 1.080 55 V HN 0.965 nan 8.190 nan 0.000 0.444 56 K N 0.873 121.277 120.400 0.007 0.000 2.001 56 K HA -0.080 4.240 4.320 0.000 0.000 0.214 56 K C 0.894 177.497 176.600 0.005 0.000 1.050 56 K CA 2.222 58.513 56.287 0.005 0.000 0.934 56 K CB -0.123 32.380 32.500 0.004 0.000 0.718 56 K HN 1.122 nan 8.250 nan 0.000 0.443 57 S N -2.101 113.602 115.700 0.005 0.000 2.790 57 S HA 0.123 4.593 4.470 0.000 0.000 0.292 57 S C 0.532 175.136 174.600 0.006 0.000 1.197 57 S CA -0.669 57.534 58.200 0.005 0.000 0.851 57 S CB 0.500 63.702 63.200 0.003 0.000 1.217 57 S HN 0.094 nan 8.310 nan 0.000 0.526 58 L N 1.584 122.810 121.223 0.005 0.000 2.079 58 L HA 0.093 4.433 4.340 0.000 0.000 0.210 58 L C 2.492 179.364 176.870 0.003 0.000 1.081 58 L CA 2.663 57.506 54.840 0.005 0.000 0.752 58 L CB -1.066 40.996 42.059 0.004 0.000 0.896 58 L HN 0.977 nan 8.230 nan 0.000 0.433 59 E N -0.706 119.493 120.200 -0.001 0.000 2.077 59 E HA -0.261 4.089 4.350 0.000 0.000 0.193 59 E C 1.951 178.549 176.600 -0.003 0.000 0.989 59 E CA 1.475 57.871 56.400 -0.007 0.000 0.800 59 E CB 0.016 29.710 29.700 -0.010 0.000 0.746 59 E HN 0.540 nan 8.360 nan 0.000 0.452 60 E N 0.120 120.321 120.200 0.002 0.000 2.106 60 E HA -0.133 4.217 4.350 0.000 0.000 0.192 60 E C 1.822 178.429 176.600 0.012 0.000 0.984 60 E CA 0.619 57.022 56.400 0.006 0.000 0.806 60 E CB -0.182 29.523 29.700 0.007 0.000 0.750 60 E HN 0.220 nan 8.360 nan 0.000 0.458 61 L N 0.195 121.425 121.223 0.012 0.000 2.046 61 L HA -0.101 4.239 4.340 0.000 0.000 0.208 61 L C 1.807 178.690 176.870 0.021 0.000 1.077 61 L CA 1.586 56.436 54.840 0.016 0.000 0.747 61 L CB -0.227 41.841 42.059 0.015 0.000 0.896 61 L HN 0.154 nan 8.230 nan 0.000 0.432 62 L N -1.126 120.108 121.223 0.018 0.000 2.217 62 L HA -0.041 4.300 4.340 0.000 0.000 0.211 62 L C 2.461 179.357 176.870 0.044 0.000 1.107 62 L CA 0.876 55.732 54.840 0.026 0.000 0.783 62 L CB -1.276 40.790 42.059 0.010 0.000 0.919 62 L HN 0.443 nan 8.230 nan 0.000 0.442 63 G N 0.547 109.364 108.800 0.029 0.000 2.422 63 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 63 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 63 G C 1.591 176.537 174.900 0.077 0.000 1.146 63 G CA 0.483 45.609 45.100 0.044 0.000 0.769 63 G HN 0.271 nan 8.290 nan 0.000 0.547 64 I N 0.348 120.948 120.570 0.049 0.000 2.252 64 I HA -0.102 4.068 4.170 0.000 0.000 0.245 64 I C 2.654 178.796 176.117 0.041 0.000 1.102 64 I CA 1.311 62.634 61.300 0.039 0.000 1.385 64 I CB -0.160 37.854 38.000 0.024 0.000 1.064 64 I HN 0.156 nan 8.210 nan 0.000 0.414 65 K N 0.523 120.951 120.400 0.048 0.000 2.057 65 K HA -0.289 4.031 4.320 0.000 0.000 0.207 65 K C 2.280 178.913 176.600 0.054 0.000 1.049 65 K CA 1.798 58.108 56.287 0.039 0.000 0.931 65 K CB -0.197 32.327 32.500 0.041 0.000 0.714 65 K HN 0.293 nan 8.250 nan 0.000 0.440 66 H N 0.781 119.846 119.070 -0.008 0.000 2.321 66 H HA -0.103 4.453 4.556 0.001 0.000 0.300 66 H C 2.055 177.377 175.328 -0.009 0.000 1.087 66 H CA 2.367 58.410 56.048 -0.008 0.000 1.319 66 H CB 0.084 29.843 29.762 -0.006 0.000 1.379 66 H HN 0.161 nan 8.280 nan 0.000 0.501 67 K N -0.179 120.248 120.400 0.044 0.000 2.057 67 K HA -0.122 4.199 4.320 0.000 0.000 0.207 67 K C 2.301 178.864 176.600 -0.060 0.000 1.049 67 K CA 1.115 57.392 56.287 -0.017 0.000 0.931 67 K CB -0.294 32.226 32.500 0.033 0.000 0.714 67 K HN 0.348 nan 8.250 nan 0.000 0.440 68 A N 1.355 124.151 122.820 -0.040 0.000 1.902 68 A HA -0.197 4.123 4.320 0.000 0.000 0.217 68 A C 1.829 179.369 177.584 -0.073 0.000 1.181 68 A CA 1.791 53.800 52.037 -0.048 0.000 0.623 68 A CB -0.501 18.479 19.000 -0.034 0.000 0.818 68 A HN 0.500 nan 8.150 nan 0.000 0.443 69 E N 0.184 120.327 120.200 -0.094 0.000 2.153 69 E HA -0.142 4.208 4.350 0.000 0.000 0.194 69 E C 2.237 178.753 176.600 -0.139 0.000 0.988 69 E CA 1.292 57.626 56.400 -0.110 0.000 0.811 69 E CB -0.174 29.458 29.700 -0.114 0.000 0.746 69 E HN 0.803 nan 8.360 nan 0.000 0.466 70 S N 0.450 116.037 115.700 -0.189 0.000 2.481 70 S HA -0.036 4.434 4.470 0.000 0.000 0.231 70 S C 1.693 176.236 174.600 -0.097 0.000 0.996 70 S CA 0.529 58.628 58.200 -0.169 0.000 0.942 70 S CB -0.100 62.979 63.200 -0.200 0.000 0.768 70 S HN 0.183 nan 8.310 nan 0.000 0.520 71 L N 0.884 122.059 121.223 -0.080 0.000 2.700 71 L HA 0.392 4.732 4.340 0.000 0.000 0.234 71 L C 1.648 178.486 176.870 -0.053 0.000 1.156 71 L CA 0.204 55.010 54.840 -0.056 0.000 0.946 71 L CB -0.443 41.588 42.059 -0.046 0.000 1.216 71 L HN 0.546 nan 8.230 nan 0.000 0.493 72 G N 0.823 109.587 108.800 -0.061 0.000 2.153 72 G HA2 -0.280 3.681 3.960 0.000 0.000 0.252 72 G HA3 -0.280 3.681 3.960 0.000 0.000 0.252 72 G C 0.177 175.043 174.900 -0.057 0.000 0.994 72 G CA -0.030 45.037 45.100 -0.055 0.000 0.698 72 G HN 0.264 nan 8.290 nan 0.000 0.521 73 L N 0.370 121.557 121.223 -0.061 0.000 2.350 73 L HA 0.509 4.849 4.340 0.000 0.000 0.275 73 L C 1.108 177.937 176.870 -0.067 0.000 1.099 73 L CA -1.124 53.677 54.840 -0.065 0.000 0.808 73 L CB 1.412 43.434 42.059 -0.062 0.000 1.149 73 L HN -0.071 nan 8.230 nan 0.000 0.442 74 V N 1.644 121.511 119.914 -0.078 0.000 2.572 74 V HA 0.228 4.348 4.120 0.000 0.000 0.291 74 V C 0.571 176.624 176.094 -0.069 0.000 1.039 74 V CA -0.106 62.149 62.300 -0.076 0.000 1.055 74 V CB 0.933 32.699 31.823 -0.095 0.000 0.969 74 V HN 0.955 nan 8.190 nan 0.000 0.482 75 T N 1.737 116.260 114.554 -0.052 0.000 2.916 75 T HA 0.862 5.212 4.350 0.000 0.000 0.292 75 T C -0.267 174.417 174.700 -0.028 0.000 1.055 75 T CA -0.387 61.690 62.100 -0.038 0.000 1.009 75 T CB 2.155 71.007 68.868 -0.027 0.000 1.118 75 T HN 1.019 nan 8.240 nan 0.000 0.497 76 G N 0.997 109.787 108.800 -0.017 0.000 2.706 76 G HA2 0.618 4.579 3.960 0.000 0.000 0.297 76 G HA3 0.618 4.579 3.960 0.000 0.000 0.297 76 G C -1.505 173.398 174.900 0.005 0.000 1.403 76 G CA -0.974 44.122 45.100 -0.007 0.000 0.954 76 G HN 0.874 nan 8.290 nan 0.000 0.500 77 L N 0.964 122.191 121.223 0.007 0.000 2.334 77 L HA 0.595 4.935 4.340 0.000 0.000 0.275 77 L C -0.237 176.643 176.870 0.017 0.000 1.036 77 L CA -1.174 53.673 54.840 0.013 0.000 0.807 77 L CB 2.113 44.178 42.059 0.010 0.000 1.231 77 L HN 0.182 nan 8.230 nan 0.000 0.438 78 V N 2.637 122.568 119.914 0.028 0.000 2.347 78 V HA 0.360 4.480 4.120 0.000 0.000 0.280 78 V C -0.428 175.685 176.094 0.031 0.000 1.021 78 V CA -0.493 61.830 62.300 0.038 0.000 0.847 78 V CB 1.331 33.199 31.823 0.075 0.000 0.990 78 V HN 0.748 nan 8.190 nan 0.000 0.444 79 Q N 2.778 122.584 119.800 0.010 0.000 2.294 79 Q HA 0.360 4.700 4.340 0.000 0.000 0.264 79 Q C -1.371 174.620 176.000 -0.015 0.000 0.992 79 Q CA -0.585 55.221 55.803 0.006 0.000 0.747 79 Q CB 2.531 31.268 28.738 -0.002 0.000 1.262 79 Q HN 0.662 nan 8.270 nan 0.000 0.452 80 D N 1.524 121.930 120.400 0.011 0.000 2.412 80 D HA 0.317 4.958 4.640 0.000 0.000 0.224 80 D C 0.499 176.802 176.300 0.005 0.000 1.093 80 D CA -0.205 53.795 54.000 -0.000 0.000 0.850 80 D CB 1.551 42.415 40.800 0.106 0.000 1.046 80 D HN 0.669 nan 8.370 nan 0.000 0.507 81 A N 2.986 125.795 122.820 -0.018 0.000 2.019 81 A HA -0.012 4.308 4.320 0.000 0.000 0.219 81 A C 1.927 179.515 177.584 0.008 0.000 1.164 81 A CA 1.456 53.489 52.037 -0.006 0.000 0.644 81 A CB -0.329 18.662 19.000 -0.015 0.000 0.805 81 A HN 0.585 nan 8.150 nan 0.000 0.449 82 G N -1.402 107.408 108.800 0.017 0.000 2.744 82 G HA2 0.222 4.182 3.960 0.000 0.000 0.211 82 G HA3 0.222 4.182 3.960 0.000 0.000 0.211 82 G C 0.495 175.418 174.900 0.039 0.000 1.143 82 G CA 0.086 45.205 45.100 0.032 0.000 0.788 82 G HN 0.373 nan 8.290 nan 0.000 0.534 83 L N 2.913 124.161 121.223 0.042 0.000 2.422 83 L HA 0.274 4.615 4.340 0.000 0.000 0.256 83 L C 1.973 178.858 176.870 0.025 0.000 1.202 83 L CA 0.061 54.925 54.840 0.040 0.000 1.119 83 L CB 0.052 42.141 42.059 0.049 0.000 1.383 83 L HN 0.128 nan 8.230 nan 0.000 0.411 84 T N -2.229 112.337 114.554 0.021 0.000 3.113 84 T HA -0.109 4.242 4.350 0.000 0.000 0.263 84 T C 1.278 175.986 174.700 0.013 0.000 1.143 84 T CA 0.883 62.992 62.100 0.015 0.000 1.090 84 T CB -0.286 68.589 68.868 0.012 0.000 0.922 84 T HN 0.701 nan 8.240 nan 0.000 0.521 85 E N 1.594 121.803 120.200 0.015 0.000 2.268 85 E HA 0.039 4.389 4.350 0.000 0.000 0.195 85 E C 0.925 177.532 176.600 0.011 0.000 0.995 85 E CA 0.526 56.933 56.400 0.012 0.000 0.836 85 E CB -0.498 29.209 29.700 0.013 0.000 0.763 85 E HN 0.616 nan 8.360 nan 0.000 0.491 86 V N -1.939 117.983 119.914 0.013 0.000 2.960 86 V HA 0.503 4.623 4.120 0.000 0.000 0.315 86 V C -2.659 173.442 176.094 0.011 0.000 1.087 86 V CA -2.951 59.356 62.300 0.012 0.000 0.982 86 V CB 1.517 33.348 31.823 0.014 0.000 1.039 86 V HN -0.129 nan 8.190 nan 0.000 0.437 87 P HA 0.247 nan 4.420 nan 0.000 0.268 87 P C -2.658 174.647 177.300 0.008 0.000 1.208 87 P CA -0.874 62.231 63.100 0.007 0.000 0.777 87 P CB -0.364 31.340 31.700 0.006 0.000 0.875 88 P HA -0.001 nan 4.420 nan 0.000 0.269 88 P C 0.908 178.210 177.300 0.004 0.000 1.209 88 P CA 0.886 63.989 63.100 0.005 0.000 0.776 88 P CB 0.087 31.788 31.700 0.003 0.000 0.876 89 G N 1.511 110.313 108.800 0.004 0.000 2.199 89 G HA2 -0.222 3.739 3.960 0.000 0.000 0.254 89 G HA3 -0.222 3.739 3.960 0.000 0.000 0.254 89 G C 0.328 175.233 174.900 0.007 0.000 0.982 89 G CA 0.201 45.303 45.100 0.004 0.000 0.632 89 G HN 0.663 nan 8.290 nan 0.000 0.529 90 T N 1.687 116.247 114.554 0.010 0.000 2.871 90 T HA 0.346 4.697 4.350 0.000 0.000 0.296 90 T C 0.967 175.677 174.700 0.017 0.000 0.998 90 T CA 0.423 62.531 62.100 0.013 0.000 1.162 90 T CB 0.585 69.462 68.868 0.015 0.000 0.947 90 T HN 0.339 nan 8.240 nan 0.000 0.536 91 I N 4.250 124.830 120.570 0.016 0.000 2.337 91 I HA 0.117 4.288 4.170 0.000 0.000 0.291 91 I C 1.803 177.935 176.117 0.024 0.000 1.046 91 I CA -0.294 61.018 61.300 0.019 0.000 1.324 91 I CB 1.073 39.083 38.000 0.016 0.000 1.409 91 I HN 0.791 nan 8.210 nan 0.000 0.494 92 T N 2.167 116.741 114.554 0.034 0.000 3.037 92 T HA 0.519 4.869 4.350 0.000 0.000 0.251 92 T C 0.479 175.201 174.700 0.036 0.000 1.079 92 T CA 0.196 62.318 62.100 0.037 0.000 1.067 92 T CB 0.447 69.346 68.868 0.052 0.000 0.948 92 T HN 0.663 nan 8.240 nan 0.000 0.496 93 A N -0.145 122.698 122.820 0.037 0.000 2.544 93 A HA 0.664 4.984 4.320 0.000 0.000 0.291 93 A C -1.871 175.732 177.584 0.031 0.000 1.055 93 A CA -0.749 51.309 52.037 0.035 0.000 0.651 93 A CB 1.147 20.172 19.000 0.043 0.000 1.296 93 A HN 0.327 nan 8.150 nan 0.000 0.431 94 V N 0.004 119.934 119.914 0.027 0.000 2.709 94 V HA 0.723 4.843 4.120 0.000 0.000 0.308 94 V C -0.663 175.441 176.094 0.018 0.000 1.062 94 V CA -0.631 61.681 62.300 0.021 0.000 0.901 94 V CB 1.630 33.463 31.823 0.017 0.000 1.003 94 V HN 1.309 nan 8.190 nan 0.000 0.425 95 V N 6.146 126.066 119.914 0.011 0.000 2.628 95 V HA 0.686 4.806 4.120 0.000 0.000 0.306 95 V C -0.839 175.241 176.094 -0.023 0.000 1.045 95 V CA -0.396 61.905 62.300 0.002 0.000 0.905 95 V CB 1.769 33.598 31.823 0.010 0.000 0.997 95 V HN 0.756 nan 8.190 nan 0.000 0.436 96 I N 6.428 126.974 120.570 -0.039 0.000 2.466 96 I HA 0.794 4.964 4.170 0.000 0.000 0.289 96 I C 0.568 176.619 176.117 -0.110 0.000 1.026 96 I CA 0.210 61.473 61.300 -0.062 0.000 1.078 96 I CB 1.591 39.565 38.000 -0.043 0.000 1.249 96 I HN 1.053 nan 8.210 nan 0.000 0.429 97 G N 7.174 115.886 108.800 -0.147 0.000 2.615 97 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 97 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 97 G C -2.960 171.715 174.900 -0.375 0.000 1.339 97 G CA -0.978 43.979 45.100 -0.239 0.000 0.884 97 G HN 0.467 nan 8.290 nan 0.000 0.559 98 P HA 0.321 nan 4.420 nan 0.000 0.267 98 P C -0.530 176.541 177.300 -0.382 0.000 1.200 98 P CA 0.787 63.449 63.100 -0.731 0.000 0.772 98 P CB 1.325 32.051 31.700 -1.624 0.000 0.855 99 D N 0.026 120.279 120.400 -0.245 0.000 2.738 99 D HA 0.089 4.729 4.640 0.000 0.000 0.308 99 D C -0.909 175.353 176.300 -0.064 0.000 1.311 99 D CA -0.531 53.391 54.000 -0.130 0.000 0.799 99 D CB 1.137 41.872 40.800 -0.110 0.000 1.332 99 D HN 0.322 nan 8.370 nan 0.000 0.441 100 E N 1.059 121.239 120.200 -0.035 0.000 2.585 100 E HA -0.031 4.320 4.350 0.000 0.000 0.252 100 E C 0.945 177.542 176.600 -0.004 0.000 0.981 100 E CA 0.398 56.793 56.400 -0.007 0.000 0.943 100 E CB 0.563 30.259 29.700 -0.007 0.000 0.923 100 E HN 0.365 nan 8.360 nan 0.000 0.486 101 E N 4.450 124.660 120.200 0.016 0.000 2.265 101 E HA -0.273 4.077 4.350 0.000 0.000 0.196 101 E C 1.874 178.481 176.600 0.011 0.000 0.996 101 E CA 0.838 57.250 56.400 0.019 0.000 0.832 101 E CB 0.016 29.740 29.700 0.039 0.000 0.756 101 E HN 0.399 nan 8.360 nan 0.000 0.491 102 R N 1.300 121.805 120.500 0.008 0.000 2.092 102 R HA -0.084 4.256 4.340 0.000 0.000 0.231 102 R C 1.895 178.194 176.300 -0.002 0.000 1.119 102 R CA 1.556 57.659 56.100 0.005 0.000 0.970 102 R CB 0.102 30.405 30.300 0.005 0.000 0.864 102 R HN 0.118 nan 8.270 nan 0.000 0.440 103 K N 0.049 120.444 120.400 -0.008 0.000 2.031 103 K HA -0.021 4.300 4.320 0.000 0.000 0.205 103 K C 2.061 178.651 176.600 -0.016 0.000 1.049 103 K CA 1.293 57.571 56.287 -0.015 0.000 0.939 103 K CB -0.029 32.458 32.500 -0.023 0.000 0.717 103 K HN 0.205 nan 8.250 nan 0.000 0.438 104 I N 1.522 122.082 120.570 -0.018 0.000 2.394 104 I HA -0.211 3.959 4.170 0.000 0.000 0.251 104 I C 1.391 177.504 176.117 -0.006 0.000 1.136 104 I CA 0.953 62.242 61.300 -0.018 0.000 1.425 104 I CB -0.308 37.677 38.000 -0.024 0.000 1.079 104 I HN 0.093 nan 8.210 nan 0.000 0.425 105 D N 1.381 121.781 120.400 0.000 0.000 2.263 105 D HA -0.136 4.505 4.640 0.000 0.000 0.208 105 D C 2.109 178.411 176.300 0.003 0.000 0.971 105 D CA 1.035 55.038 54.000 0.005 0.000 0.867 105 D CB -0.012 40.793 40.800 0.009 0.000 0.929 105 D HN 0.341 nan 8.370 nan 0.000 0.492 106 K N -0.082 120.318 120.400 -0.001 0.000 2.103 106 K HA -0.015 4.306 4.320 0.000 0.000 0.204 106 K C 1.988 178.588 176.600 -0.000 0.000 1.052 106 K CA 0.450 56.736 56.287 -0.001 0.000 0.945 106 K CB 0.191 32.688 32.500 -0.005 0.000 0.722 106 K HN 0.011 nan 8.250 nan 0.000 0.443 107 V N 1.494 121.406 119.914 -0.003 0.000 2.759 107 V HA -0.124 3.996 4.120 0.000 0.000 0.256 107 V C 1.143 177.240 176.094 0.005 0.000 1.080 107 V CA 1.243 63.542 62.300 -0.001 0.000 1.101 107 V CB -0.577 31.242 31.823 -0.007 0.000 0.698 107 V HN 0.302 nan 8.190 nan 0.000 0.477 112 P HA 0.445 nan 4.420 nan 0.000 0.271 112 P C -1.192 176.113 177.300 0.008 0.000 1.216 112 P CA -0.054 63.050 63.100 0.007 0.000 0.771 112 P CB 0.978 32.682 31.700 0.006 0.000 0.864 113 L N 3.535 124.763 121.223 0.008 0.000 2.330 113 L HA 0.471 4.811 4.340 0.000 0.000 0.271 113 L C 0.469 177.344 176.870 0.009 0.000 1.013 113 L CA -1.259 53.587 54.840 0.009 0.000 0.816 113 L CB 1.134 43.199 42.059 0.011 0.000 1.287 113 L HN 0.343 nan 8.230 nan 0.000 0.435 114 L N 0.000 121.229 121.223 0.009 0.000 2.949 114 L HA 0.000 4.340 4.340 0.000 0.000 0.249 114 L CA 0.000 54.845 54.840 0.008 0.000 0.813 114 L CB 0.000 42.064 42.059 0.008 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502