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 3lys_1_D DATA FIRST_RESID 56 DATA SEQUENCE IKQEISEYFK DWXELYKKNA IDEXTYKGYE QTLKYLKTYX PNVLISEITA DATA SEQUENCE SSYQRALNKF AETHAKASTK GFHTRVRASI QCLIEEGRLQ KDFTTRAVVK DATA SEQUENCE GLEHHHH 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 56 I HA 0.000 nan 4.170 nan 0.000 0.288 56 I C 0.000 176.110 176.117 -0.012 0.000 1.063 56 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 56 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 57 K N 7.312 127.718 120.400 0.010 0.000 2.425 57 K HA 0.781 5.101 4.320 0.001 0.000 0.259 57 K C -0.929 175.696 176.600 0.041 0.000 0.978 57 K CA -0.460 55.840 56.287 0.021 0.000 0.883 57 K CB 2.058 34.573 32.500 0.024 0.000 1.110 57 K HN 0.864 nan 8.250 nan 0.000 0.436 58 Q N 1.632 121.460 119.800 0.047 0.000 3.044 58 Q HA 0.103 4.444 4.340 0.001 0.000 0.299 58 Q C -1.594 174.461 176.000 0.090 0.000 0.896 58 Q CA -0.490 55.362 55.803 0.082 0.000 0.802 58 Q CB 1.297 30.107 28.738 0.119 0.000 1.649 58 Q HN 0.682 nan 8.270 nan 0.000 0.483 59 E N 1.620 121.892 120.200 0.120 0.000 2.289 59 E HA 0.105 4.456 4.350 0.001 0.000 0.278 59 E C 0.745 177.456 176.600 0.185 0.000 1.032 59 E CA -0.111 56.365 56.400 0.126 0.000 0.854 59 E CB 1.125 30.897 29.700 0.120 0.000 1.046 59 E HN 0.517 nan 8.360 nan 0.000 0.409 60 I N 3.552 124.222 120.570 0.166 0.000 2.145 60 I HA -0.387 3.783 4.170 0.001 0.000 0.244 60 I C 2.077 178.378 176.117 0.307 0.000 1.075 60 I CA 2.286 63.724 61.300 0.230 0.000 1.332 60 I CB -0.338 37.766 38.000 0.173 0.000 1.033 60 I HN 0.608 nan 8.210 nan 0.000 0.410 61 S N -0.311 115.529 115.700 0.233 0.000 2.353 61 S HA -0.304 4.167 4.470 0.001 0.000 0.222 61 S C 2.077 176.845 174.600 0.280 0.000 1.035 61 S CA 1.441 59.783 58.200 0.236 0.000 1.025 61 S CB -1.094 62.209 63.200 0.173 0.000 0.902 61 S HN 0.698 nan 8.310 nan 0.000 0.440 62 E N 0.478 120.819 120.200 0.236 0.000 2.049 62 E HA -0.263 4.087 4.350 0.001 0.000 0.198 62 E C 2.014 178.770 176.600 0.259 0.000 1.007 62 E CA 1.596 58.126 56.400 0.218 0.000 0.809 62 E CB -0.401 29.408 29.700 0.181 0.000 0.749 62 E HN 0.740 nan 8.360 nan 0.000 0.450 63 Y N 0.008 120.425 120.300 0.195 0.000 2.128 63 Y HA -0.287 4.264 4.550 0.002 0.000 0.284 63 Y C 2.008 178.079 175.900 0.285 0.000 1.154 63 Y CA 2.045 60.268 58.100 0.204 0.000 1.149 63 Y CB -0.604 37.953 38.460 0.162 0.000 0.976 63 Y HN 0.172 nan 8.280 nan 0.000 0.505 64 F N 1.407 121.410 119.950 0.088 0.000 2.091 64 F HA -0.286 4.242 4.527 0.000 0.000 0.299 64 F C 2.573 178.439 175.800 0.109 0.000 1.103 64 F CA 2.499 60.536 58.000 0.061 0.000 1.228 64 F CB -0.454 38.649 39.000 0.172 0.000 0.984 64 F HN 0.073 nan 8.300 nan 0.000 0.477 65 K N 0.200 120.764 120.400 0.273 0.000 2.002 65 K HA -0.262 4.059 4.320 0.001 0.000 0.209 65 K C 2.170 178.790 176.600 0.034 0.000 1.048 65 K CA 1.898 58.284 56.287 0.166 0.000 0.930 65 K CB -0.668 31.941 32.500 0.182 0.000 0.714 65 K HN 0.289 nan 8.250 nan 0.000 0.438 66 D N 0.336 120.747 120.400 0.018 0.000 2.126 66 D HA -0.216 4.424 4.640 0.001 0.000 0.190 66 D C 0.732 176.995 176.300 -0.061 0.000 1.001 66 D CA 0.993 54.986 54.000 -0.011 0.000 0.841 66 D CB -0.254 40.559 40.800 0.022 0.000 0.949 66 D HN 0.251 nan 8.370 nan 0.000 0.446 70 L N -0.057 121.007 121.223 -0.264 0.000 2.185 70 L HA 0.097 4.437 4.340 0.001 0.000 0.198 70 L C 1.562 178.104 176.870 -0.547 0.000 1.079 70 L CA 1.139 55.754 54.840 -0.376 0.000 0.780 70 L CB 0.009 41.863 42.059 -0.342 0.000 0.955 70 L HN 0.118 nan 8.230 nan 0.000 0.462 71 Y N -1.323 118.624 120.300 -0.589 0.000 2.462 71 Y HA 0.094 4.644 4.550 0.001 0.000 0.261 71 Y C 2.001 177.565 175.900 -0.561 0.000 1.146 71 Y CA 0.073 57.842 58.100 -0.552 0.000 1.283 71 Y CB 0.112 38.198 38.460 -0.622 0.000 1.090 71 Y HN -0.021 nan 8.280 nan 0.000 0.526 72 K N -0.503 119.605 120.400 -0.486 0.000 2.362 72 K HA 0.114 4.435 4.320 0.001 0.000 0.203 72 K C 1.717 178.112 176.600 -0.340 0.000 1.198 72 K CA 0.151 56.166 56.287 -0.454 0.000 0.908 72 K CB 0.105 32.173 32.500 -0.721 0.000 1.236 72 K HN -0.300 nan 8.250 nan 0.000 0.487 73 K N 1.455 121.654 120.400 -0.335 0.000 2.551 73 K HA -0.252 4.068 4.320 0.001 0.000 0.219 73 K C 1.065 177.321 176.600 -0.573 0.000 0.676 73 K CA 2.231 58.154 56.287 -0.607 0.000 0.864 73 K CB -1.069 31.194 32.500 -0.396 0.000 0.310 73 K HN 0.244 nan 8.250 nan 0.000 1.031 74 N N 0.319 118.792 118.700 -0.378 0.000 2.521 74 N HA -0.017 4.724 4.740 0.001 0.000 0.188 74 N C 1.322 176.705 175.510 -0.212 0.000 1.146 74 N CA 0.748 53.630 53.050 -0.278 0.000 0.893 74 N CB 0.175 38.533 38.487 -0.214 0.000 0.975 74 N HN 0.378 nan 8.380 nan 0.000 0.451 75 A N 0.625 123.314 122.820 -0.219 0.000 1.903 75 A HA 0.081 4.402 4.320 0.001 0.000 0.213 75 A C 1.132 178.640 177.584 -0.126 0.000 1.185 75 A CA 0.415 52.356 52.037 -0.160 0.000 0.628 75 A CB 0.064 18.966 19.000 -0.163 0.000 0.830 75 A HN 0.174 nan 8.150 nan 0.000 0.446 76 I N -0.255 120.229 120.570 -0.143 0.000 2.918 76 I HA 0.332 4.503 4.170 0.001 0.000 0.316 76 I C 0.054 176.141 176.117 -0.049 0.000 1.001 76 I CA -1.266 59.988 61.300 -0.076 0.000 1.142 76 I CB 1.015 38.974 38.000 -0.067 0.000 1.356 76 I HN 0.258 nan 8.210 nan 0.000 0.524 77 D N 2.748 123.150 120.400 0.004 0.000 2.443 77 D HA -0.033 4.607 4.640 0.001 0.000 0.234 77 D C -0.087 176.240 176.300 0.045 0.000 1.172 77 D CA 0.219 54.232 54.000 0.022 0.000 0.878 77 D CB 0.546 41.376 40.800 0.049 0.000 1.204 77 D HN 0.497 nan 8.370 nan 0.000 0.453 81 Y N 3.161 123.534 120.300 0.122 0.000 2.333 81 Y HA 0.042 4.592 4.550 0.001 0.000 0.290 81 Y C 2.104 178.124 175.900 0.200 0.000 1.144 81 Y CA 1.246 59.416 58.100 0.116 0.000 1.228 81 Y CB -0.002 38.456 38.460 -0.003 0.000 0.985 81 Y HN -0.043 nan 8.280 nan 0.000 0.542 82 K N -0.136 120.385 120.400 0.201 0.000 2.113 82 K HA -0.157 4.164 4.320 0.001 0.000 0.208 82 K C 2.318 178.960 176.600 0.070 0.000 1.047 82 K CA 1.180 57.529 56.287 0.103 0.000 0.928 82 K CB -1.124 31.440 32.500 0.106 0.000 0.716 82 K HN 0.520 nan 8.250 nan 0.000 0.446 83 G N 0.118 109.000 108.800 0.136 0.000 2.446 83 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 83 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 83 G C 1.368 176.309 174.900 0.069 0.000 1.168 83 G CA 0.695 45.853 45.100 0.097 0.000 0.771 83 G HN 0.246 nan 8.290 nan 0.000 0.551 84 Y N 1.307 121.611 120.300 0.006 0.000 2.293 84 Y HA -0.007 4.543 4.550 0.000 0.000 0.291 84 Y C 2.868 178.804 175.900 0.060 0.000 1.137 84 Y CA 1.325 59.487 58.100 0.104 0.000 1.202 84 Y CB -0.147 38.276 38.460 -0.061 0.000 0.990 84 Y HN 0.334 nan 8.280 nan 0.000 0.537 85 E N -0.362 119.825 120.200 -0.021 0.000 2.106 85 E HA -0.265 4.086 4.350 0.001 0.000 0.192 85 E C 2.005 178.599 176.600 -0.009 0.000 0.984 85 E CA 1.232 57.612 56.400 -0.033 0.000 0.806 85 E CB -0.166 29.485 29.700 -0.081 0.000 0.750 85 E HN 0.374 nan 8.360 nan 0.000 0.458 86 Q N 1.008 120.774 119.800 -0.057 0.000 2.016 86 Q HA -0.115 4.225 4.340 0.001 0.000 0.200 86 Q C 2.118 177.966 176.000 -0.253 0.000 0.978 86 Q CA 2.160 57.829 55.803 -0.223 0.000 0.833 86 Q CB -0.578 28.029 28.738 -0.218 0.000 0.895 86 Q HN 0.103 nan 8.270 nan 0.000 0.427 87 T N 1.456 115.995 114.554 -0.025 0.000 2.759 87 T HA -0.162 4.188 4.350 0.001 0.000 0.269 87 T C 1.616 176.285 174.700 -0.051 0.000 1.042 87 T CA 1.292 63.452 62.100 0.100 0.000 1.140 87 T CB -0.438 68.429 68.868 -0.003 0.000 0.864 87 T HN 0.324 nan 8.240 nan 0.000 0.455 88 L N 1.541 122.751 121.223 -0.021 0.000 1.994 88 L HA -0.017 4.323 4.340 0.001 0.000 0.208 88 L C 2.309 179.219 176.870 0.067 0.000 1.071 88 L CA 2.012 56.880 54.840 0.048 0.000 0.745 88 L CB -0.713 41.512 42.059 0.277 0.000 0.892 88 L HN 0.075 nan 8.230 nan 0.000 0.431 89 K N -1.284 119.132 120.400 0.027 0.000 2.001 89 K HA -0.275 4.046 4.320 0.001 0.000 0.214 89 K C 2.197 178.872 176.600 0.124 0.000 1.050 89 K CA 2.437 58.736 56.287 0.021 0.000 0.934 89 K CB -0.686 31.758 32.500 -0.094 0.000 0.718 89 K HN 0.510 nan 8.250 nan 0.000 0.443 90 Y N 0.215 120.570 120.300 0.091 0.000 2.069 90 Y HA -0.312 4.239 4.550 0.001 0.000 0.278 90 Y C 2.378 178.368 175.900 0.150 0.000 1.175 90 Y CA 0.633 58.801 58.100 0.113 0.000 1.134 90 Y CB -0.201 38.188 38.460 -0.119 0.000 0.965 90 Y HN 0.139 nan 8.280 nan 0.000 0.498 91 L N 0.769 122.183 121.223 0.318 0.000 2.043 91 L HA -0.277 4.064 4.340 0.001 0.000 0.212 91 L C 2.088 179.083 176.870 0.209 0.000 1.075 91 L CA 1.851 56.850 54.840 0.265 0.000 0.752 91 L CB -0.601 41.525 42.059 0.112 0.000 0.891 91 L HN 0.113 nan 8.230 nan 0.000 0.432 92 K N -1.752 118.749 120.400 0.168 0.000 2.147 92 K HA -0.130 4.190 4.320 0.001 0.000 0.205 92 K C 1.797 178.460 176.600 0.105 0.000 1.049 92 K CA 1.668 58.032 56.287 0.128 0.000 0.936 92 K CB -0.293 32.270 32.500 0.105 0.000 0.722 92 K HN 0.428 nan 8.250 nan 0.000 0.446 93 T N 0.408 115.036 114.554 0.123 0.000 2.673 93 T HA -0.070 4.280 4.350 0.001 0.000 0.248 93 T C 0.885 175.565 174.700 -0.034 0.000 1.080 93 T CA 0.844 62.952 62.100 0.013 0.000 1.203 93 T CB -0.426 68.429 68.868 -0.022 0.000 0.893 93 T HN 0.010 nan 8.240 nan 0.000 0.404 97 N N 0.725 119.454 118.700 0.049 0.000 2.523 97 N HA 0.152 4.893 4.740 0.001 0.000 0.208 97 N C 0.269 175.806 175.510 0.045 0.000 1.313 97 N CA 0.328 53.407 53.050 0.048 0.000 0.853 97 N CB 0.011 38.520 38.487 0.036 0.000 1.090 97 N HN 0.134 nan 8.380 nan 0.000 0.463 98 V N 1.764 121.708 119.914 0.050 0.000 2.485 98 V HA -0.003 4.118 4.120 0.001 0.000 0.287 98 V C 0.659 176.776 176.094 0.038 0.000 1.022 98 V CA -0.321 62.000 62.300 0.035 0.000 1.067 98 V CB 0.244 32.088 31.823 0.034 0.000 0.967 98 V HN 0.091 nan 8.190 nan 0.000 0.479 99 L N 4.985 126.221 121.223 0.021 0.000 2.305 99 L HA 0.311 4.652 4.340 0.001 0.000 0.281 99 L C 1.105 177.979 176.870 0.006 0.000 1.085 99 L CA 0.213 55.067 54.840 0.024 0.000 0.813 99 L CB 0.998 43.068 42.059 0.018 0.000 1.157 99 L HN 0.605 nan 8.230 nan 0.000 0.436 100 I N 2.052 122.634 120.570 0.020 0.000 2.315 100 I HA -0.292 3.879 4.170 0.001 0.000 0.251 100 I C 2.167 178.298 176.117 0.024 0.000 1.125 100 I CA 1.987 63.301 61.300 0.022 0.000 1.392 100 I CB 0.058 38.036 38.000 -0.036 0.000 1.065 100 I HN 0.853 nan 8.210 nan 0.000 0.424 101 S N -1.329 114.373 115.700 0.005 0.000 2.603 101 S HA 0.033 4.504 4.470 0.001 0.000 0.220 101 S C 1.541 176.141 174.600 -0.001 0.000 0.967 101 S CA 0.558 58.762 58.200 0.007 0.000 0.920 101 S CB -0.421 62.779 63.200 0.001 0.000 0.773 101 S HN 0.643 nan 8.310 nan 0.000 0.529 102 E N 0.560 120.747 120.200 -0.022 0.000 2.389 102 E HA 0.309 4.660 4.350 0.001 0.000 0.199 102 E C -0.088 176.461 176.600 -0.084 0.000 0.978 102 E CA -0.237 56.141 56.400 -0.036 0.000 0.912 102 E CB 0.169 29.852 29.700 -0.028 0.000 0.907 102 E HN 0.557 nan 8.360 nan 0.000 0.494 103 I N 2.704 123.175 120.570 -0.164 0.000 2.775 103 I HA -0.052 4.118 4.170 0.001 0.000 0.290 103 I C 0.663 176.600 176.117 -0.301 0.000 1.203 103 I CA 0.413 61.479 61.300 -0.390 0.000 1.433 103 I CB 0.259 37.705 38.000 -0.922 0.000 1.354 103 I HN 0.016 nan 8.210 nan 0.000 0.579 104 T N 1.878 116.292 114.554 -0.232 0.000 2.916 104 T HA 0.592 4.942 4.350 0.001 0.000 0.292 104 T C 0.814 175.528 174.700 0.024 0.000 1.064 104 T CA -0.336 61.737 62.100 -0.045 0.000 1.011 104 T CB 1.869 70.729 68.868 -0.012 0.000 1.152 104 T HN 0.574 nan 8.240 nan 0.000 0.510 105 A N 1.269 124.166 122.820 0.128 0.000 1.986 105 A HA -0.040 4.281 4.320 0.001 0.000 0.220 105 A C 2.405 180.070 177.584 0.136 0.000 1.171 105 A CA 2.334 54.478 52.037 0.179 0.000 0.640 105 A CB -1.425 17.652 19.000 0.129 0.000 0.811 105 A HN 0.816 nan 8.150 nan 0.000 0.451 106 S N -0.597 115.144 115.700 0.068 0.000 2.362 106 S HA -0.065 4.406 4.470 0.001 0.000 0.221 106 S C 2.300 176.912 174.600 0.020 0.000 1.032 106 S CA 1.050 59.272 58.200 0.038 0.000 0.973 106 S CB -0.315 62.896 63.200 0.018 0.000 0.849 106 S HN 0.625 nan 8.310 nan 0.000 0.465 107 S N 0.745 116.444 115.700 -0.003 0.000 2.369 107 S HA -0.202 4.269 4.470 0.001 0.000 0.225 107 S C 1.609 176.202 174.600 -0.011 0.000 1.043 107 S CA 1.840 60.023 58.200 -0.029 0.000 1.074 107 S CB -0.625 62.523 63.200 -0.086 0.000 0.962 107 S HN 0.616 nan 8.310 nan 0.000 0.433 108 Y N 1.922 122.135 120.300 -0.145 0.000 2.081 108 Y HA -0.302 4.248 4.550 0.001 0.000 0.280 108 Y C 2.734 178.628 175.900 -0.010 0.000 1.163 108 Y CA 2.265 60.312 58.100 -0.088 0.000 1.135 108 Y CB -0.463 37.976 38.460 -0.034 0.000 0.970 108 Y HN 0.197 nan 8.280 nan 0.000 0.498 109 Q N 0.830 120.618 119.800 -0.020 0.000 2.096 109 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 109 Q C 2.324 178.252 176.000 -0.121 0.000 0.982 109 Q CA 2.127 57.870 55.803 -0.101 0.000 0.850 109 Q CB -0.391 28.347 28.738 0.000 0.000 0.901 109 Q HN 0.497 nan 8.270 nan 0.000 0.422 110 R N -0.846 119.612 120.500 -0.069 0.000 2.075 110 R HA -0.019 4.322 4.340 0.001 0.000 0.232 110 R C 2.086 178.353 176.300 -0.054 0.000 1.126 110 R CA 1.382 57.454 56.100 -0.046 0.000 0.963 110 R CB -0.501 29.786 30.300 -0.020 0.000 0.858 110 R HN 0.315 nan 8.270 nan 0.000 0.435 111 A N 0.447 123.221 122.820 -0.077 0.000 1.902 111 A HA -0.150 4.171 4.320 0.001 0.000 0.217 111 A C 1.981 179.481 177.584 -0.139 0.000 1.181 111 A CA 1.172 53.179 52.037 -0.050 0.000 0.623 111 A CB -0.547 18.436 19.000 -0.029 0.000 0.818 111 A HN 0.296 nan 8.150 nan 0.000 0.443 112 L N 0.476 121.534 121.223 -0.275 0.000 2.083 112 L HA -0.162 4.179 4.340 0.001 0.000 0.209 112 L C 2.210 179.006 176.870 -0.122 0.000 1.083 112 L CA 1.600 56.267 54.840 -0.288 0.000 0.752 112 L CB -0.718 41.073 42.059 -0.448 0.000 0.899 112 L HN 0.395 nan 8.230 nan 0.000 0.433 113 N N -0.386 118.262 118.700 -0.086 0.000 2.080 113 N HA -0.223 4.518 4.740 0.001 0.000 0.189 113 N C 1.873 177.392 175.510 0.016 0.000 1.036 113 N CA 1.107 54.144 53.050 -0.021 0.000 0.846 113 N CB -0.197 38.279 38.487 -0.019 0.000 1.015 113 N HN 0.129 nan 8.380 nan 0.000 0.423 114 K N 1.207 121.623 120.400 0.027 0.000 2.089 114 K HA -0.150 4.171 4.320 0.001 0.000 0.210 114 K C 1.877 178.539 176.600 0.103 0.000 1.048 114 K CA 1.100 57.439 56.287 0.086 0.000 0.926 114 K CB -0.813 31.781 32.500 0.157 0.000 0.714 114 K HN 0.149 nan 8.250 nan 0.000 0.448 115 F N 0.302 120.107 119.950 -0.241 0.000 2.146 115 F HA -0.026 4.502 4.527 0.001 0.000 0.298 115 F C 1.890 177.610 175.800 -0.134 0.000 1.096 115 F CA 1.486 59.188 58.000 -0.497 0.000 1.275 115 F CB -0.549 37.840 39.000 -1.019 0.000 1.008 115 F HN 0.095 nan 8.300 nan 0.000 0.480 116 A N 0.515 123.401 122.820 0.111 0.000 2.070 116 A HA -0.198 4.123 4.320 0.001 0.000 0.220 116 A C 1.799 179.426 177.584 0.071 0.000 1.159 116 A CA 1.441 53.538 52.037 0.101 0.000 0.656 116 A CB -1.069 17.988 19.000 0.095 0.000 0.800 116 A HN 0.680 nan 8.150 nan 0.000 0.453 117 E N -0.234 119.991 120.200 0.042 0.000 2.416 117 E HA 0.022 4.373 4.350 0.001 0.000 0.189 117 E C 0.359 176.917 176.600 -0.069 0.000 1.091 117 E CA 0.905 57.319 56.400 0.024 0.000 0.889 117 E CB -0.478 29.211 29.700 -0.017 0.000 1.015 117 E HN 0.515 nan 8.360 nan 0.000 0.479 118 T N -3.086 111.358 114.554 -0.185 0.000 3.622 118 T HA 0.126 4.477 4.350 0.001 0.000 0.312 118 T C -0.177 174.053 174.700 -0.783 0.000 0.888 118 T CA -0.570 61.292 62.100 -0.397 0.000 0.957 118 T CB -0.142 68.474 68.868 -0.420 0.000 1.200 118 T HN 0.153 nan 8.240 nan 0.000 0.633 119 H N 0.407 119.303 119.070 -0.290 0.000 2.961 119 H HA 0.751 5.307 4.556 0.001 0.000 0.371 119 H C -0.322 174.962 175.328 -0.073 0.000 1.190 119 H CA -0.770 55.114 56.048 -0.273 0.000 1.138 119 H CB 2.054 31.439 29.762 -0.630 0.000 1.816 119 H HN 0.352 nan 8.280 nan 0.000 0.551 120 A N 1.269 124.178 122.820 0.148 0.000 2.346 120 A HA 0.110 4.430 4.320 0.001 0.000 0.252 120 A C 1.659 179.399 177.584 0.259 0.000 1.089 120 A CA -0.134 52.051 52.037 0.246 0.000 0.797 120 A CB 0.540 19.648 19.000 0.181 0.000 1.047 120 A HN 0.867 nan 8.150 nan 0.000 0.494 121 K N 0.670 121.261 120.400 0.318 0.000 1.991 121 K HA -0.197 4.124 4.320 0.001 0.000 0.212 121 K C 2.081 178.787 176.600 0.176 0.000 1.049 121 K CA 1.808 58.145 56.287 0.084 0.000 0.932 121 K CB -0.443 32.012 32.500 -0.074 0.000 0.717 121 K HN 0.773 nan 8.250 nan 0.000 0.441 122 A N 0.551 123.508 122.820 0.229 0.000 1.927 122 A HA -0.245 4.076 4.320 0.001 0.000 0.220 122 A C 2.222 179.901 177.584 0.159 0.000 1.185 122 A CA 2.496 54.631 52.037 0.163 0.000 0.639 122 A CB -1.022 18.058 19.000 0.132 0.000 0.820 122 A HN 0.517 nan 8.150 nan 0.000 0.451 123 S N -1.758 114.057 115.700 0.192 0.000 2.345 123 S HA -0.158 4.312 4.470 0.001 0.000 0.220 123 S C 2.226 176.974 174.600 0.248 0.000 1.031 123 S CA 2.239 60.577 58.200 0.230 0.000 0.996 123 S CB -0.695 62.666 63.200 0.269 0.000 0.882 123 S HN 0.666 nan 8.310 nan 0.000 0.445 124 T N 0.970 115.700 114.554 0.292 0.000 2.759 124 T HA -0.129 4.221 4.350 0.001 0.000 0.269 124 T C 1.850 176.595 174.700 0.074 0.000 1.042 124 T CA 2.004 64.233 62.100 0.215 0.000 1.140 124 T CB -0.459 68.566 68.868 0.262 0.000 0.864 124 T HN 0.534 nan 8.240 nan 0.000 0.455 125 K N -0.250 120.216 120.400 0.111 0.000 2.032 125 K HA -0.060 4.260 4.320 0.001 0.000 0.209 125 K C 2.428 179.091 176.600 0.105 0.000 1.048 125 K CA 1.596 57.952 56.287 0.114 0.000 0.927 125 K CB -0.844 31.720 32.500 0.107 0.000 0.712 125 K HN 0.421 nan 8.250 nan 0.000 0.441 126 G N 0.807 109.666 108.800 0.098 0.000 2.440 126 G HA2 -0.298 3.662 3.960 0.001 0.000 0.218 126 G HA3 -0.298 3.662 3.960 0.001 0.000 0.218 126 G C 1.309 176.231 174.900 0.036 0.000 1.154 126 G CA 0.830 45.971 45.100 0.067 0.000 0.767 126 G HN 0.411 nan 8.290 nan 0.000 0.552 127 F N 1.547 121.416 119.950 -0.135 0.000 2.046 127 F HA -0.121 4.406 4.527 0.001 0.000 0.297 127 F C 2.445 178.148 175.800 -0.163 0.000 1.123 127 F CA 1.979 59.826 58.000 -0.255 0.000 1.199 127 F CB -0.960 37.619 39.000 -0.702 0.000 0.972 127 F HN 0.321 nan 8.300 nan 0.000 0.474 128 H N -0.297 118.583 119.070 -0.317 0.000 2.254 128 H HA -0.197 4.359 4.556 0.001 0.000 0.294 128 H C 2.529 177.743 175.328 -0.190 0.000 1.071 128 H CA 3.158 59.060 56.048 -0.243 0.000 1.228 128 H CB -1.150 28.585 29.762 -0.045 0.000 1.358 128 H HN 0.399 nan 8.280 nan 0.000 0.495 129 T N -0.148 114.225 114.554 -0.301 0.000 2.620 129 T HA -0.301 4.050 4.350 0.001 0.000 0.267 129 T C 2.247 176.777 174.700 -0.283 0.000 1.044 129 T CA 2.464 64.370 62.100 -0.323 0.000 1.161 129 T CB -0.315 68.487 68.868 -0.110 0.000 0.862 129 T HN 0.468 nan 8.240 nan 0.000 0.438 130 R N -0.164 120.198 120.500 -0.230 0.000 2.083 130 R HA -0.050 4.290 4.340 0.001 0.000 0.237 130 R C 2.616 178.865 176.300 -0.084 0.000 1.137 130 R CA 1.691 57.690 56.100 -0.168 0.000 0.951 130 R CB -0.746 29.399 30.300 -0.258 0.000 0.851 130 R HN 0.371 nan 8.270 nan 0.000 0.434 131 V N 0.899 120.651 119.914 -0.271 0.000 2.343 131 V HA -0.281 3.839 4.120 0.001 0.000 0.247 131 V C 2.457 178.371 176.094 -0.300 0.000 1.051 131 V CA 1.961 64.118 62.300 -0.237 0.000 1.036 131 V CB -0.613 30.940 31.823 -0.451 0.000 0.654 131 V HN 0.335 nan 8.190 nan 0.000 0.451 132 R N 0.516 120.762 120.500 -0.424 0.000 2.094 132 R HA -0.237 4.104 4.340 0.001 0.000 0.239 132 R C 2.325 178.383 176.300 -0.402 0.000 1.137 132 R CA 2.029 57.845 56.100 -0.474 0.000 0.943 132 R CB -0.629 29.332 30.300 -0.565 0.000 0.850 132 R HN 0.470 nan 8.270 nan 0.000 0.433 133 A N 0.350 122.973 122.820 -0.329 0.000 1.917 133 A HA -0.229 4.092 4.320 0.001 0.000 0.219 133 A C 2.193 179.385 177.584 -0.653 0.000 1.182 133 A CA 2.229 54.090 52.037 -0.293 0.000 0.633 133 A CB -0.816 18.162 19.000 -0.037 0.000 0.819 133 A HN 0.668 nan 8.150 nan 0.000 0.448 134 S N -0.608 114.461 115.700 -1.053 0.000 2.423 134 S HA -0.083 4.388 4.470 0.001 0.000 0.231 134 S C 1.610 175.770 174.600 -0.733 0.000 1.014 134 S CA 1.374 58.566 58.200 -1.679 0.000 0.965 134 S CB -0.495 61.983 63.200 -1.202 0.000 0.785 134 S HN 0.286 nan 8.310 nan 0.000 0.495 135 I N 2.093 122.367 120.570 -0.494 0.000 2.439 135 I HA -0.049 4.121 4.170 0.001 0.000 0.251 135 I C 2.627 178.522 176.117 -0.370 0.000 1.139 135 I CA 0.777 61.822 61.300 -0.425 0.000 1.438 135 I CB -0.570 37.081 38.000 -0.582 0.000 1.085 135 I HN 0.184 nan 8.210 nan 0.000 0.427 136 Q N -0.421 119.170 119.800 -0.349 0.000 1.998 136 Q HA -0.306 4.034 4.340 0.001 0.000 0.209 136 Q C 2.569 178.461 176.000 -0.181 0.000 1.002 136 Q CA 2.208 57.867 55.803 -0.240 0.000 0.858 136 Q CB -1.547 27.079 28.738 -0.187 0.000 0.932 136 Q HN 0.518 nan 8.270 nan 0.000 0.416 137 C N 0.457 119.654 119.300 -0.172 0.000 2.411 137 C HA -0.137 4.324 4.460 0.001 0.000 0.279 137 C C 2.772 177.718 174.990 -0.074 0.000 1.288 137 C CA 0.479 59.438 59.018 -0.098 0.000 1.764 137 C CB -1.233 26.445 27.740 -0.103 0.000 1.974 137 C HN 0.422 nan 8.230 nan 0.000 0.498 138 L N 0.501 121.651 121.223 -0.123 0.000 2.131 138 L HA -0.060 4.280 4.340 0.001 0.000 0.210 138 L C 2.176 178.967 176.870 -0.132 0.000 1.092 138 L CA 1.823 56.578 54.840 -0.141 0.000 0.759 138 L CB -0.635 41.246 42.059 -0.297 0.000 0.903 138 L HN 0.256 nan 8.230 nan 0.000 0.435 139 I N -1.038 119.442 120.570 -0.151 0.000 2.206 139 I HA -0.174 3.997 4.170 0.001 0.000 0.239 139 I C 2.448 178.518 176.117 -0.079 0.000 1.078 139 I CA 0.935 62.160 61.300 -0.126 0.000 1.367 139 I CB -1.202 36.709 38.000 -0.149 0.000 1.078 139 I HN 0.297 nan 8.210 nan 0.000 0.413 140 E N 1.286 121.444 120.200 -0.070 0.000 2.114 140 E HA -0.262 4.089 4.350 0.001 0.000 0.199 140 E C 1.800 178.390 176.600 -0.018 0.000 1.008 140 E CA 1.519 57.896 56.400 -0.038 0.000 0.810 140 E CB -0.038 29.645 29.700 -0.029 0.000 0.739 140 E HN 0.541 nan 8.360 nan 0.000 0.456 141 E N -1.032 119.161 120.200 -0.012 0.000 2.511 141 E HA 0.059 4.410 4.350 0.001 0.000 0.196 141 E C 0.747 177.344 176.600 -0.004 0.000 1.066 141 E CA 0.345 56.751 56.400 0.009 0.000 0.871 141 E CB 0.002 29.723 29.700 0.035 0.000 0.863 141 E HN 0.348 nan 8.360 nan 0.000 0.520 142 G N 1.970 110.755 108.800 -0.025 0.000 2.350 142 G HA2 -0.335 3.625 3.960 0.001 0.000 0.298 142 G HA3 -0.335 3.625 3.960 0.001 0.000 0.298 142 G C 0.476 175.360 174.900 -0.027 0.000 1.037 142 G CA 0.503 45.587 45.100 -0.027 0.000 1.074 142 G HN 0.266 nan 8.290 nan 0.000 0.511 143 R N -1.441 119.034 120.500 -0.042 0.000 2.509 143 R HA 0.402 4.743 4.340 0.001 0.000 0.297 143 R C 0.052 176.314 176.300 -0.065 0.000 0.951 143 R CA -0.247 55.828 56.100 -0.042 0.000 1.103 143 R CB 0.651 30.929 30.300 -0.036 0.000 1.283 143 R HN 0.368 nan 8.270 nan 0.000 0.534 144 L N 0.873 122.050 121.223 -0.078 0.000 2.457 144 L HA 0.269 4.609 4.340 0.001 0.000 0.266 144 L C 0.708 177.536 176.870 -0.070 0.000 0.979 144 L CA -0.334 54.456 54.840 -0.084 0.000 0.857 144 L CB 1.632 43.608 42.059 -0.139 0.000 1.213 144 L HN -0.141 nan 8.230 nan 0.000 0.418 145 Q N 2.710 122.485 119.800 -0.042 0.000 2.045 145 Q HA -0.187 4.154 4.340 0.001 0.000 0.215 145 Q C -0.291 175.680 176.000 -0.048 0.000 1.026 145 Q CA 2.115 57.898 55.803 -0.033 0.000 0.885 145 Q CB -0.102 28.628 28.738 -0.014 0.000 0.984 145 Q HN 0.746 nan 8.270 nan 0.000 0.414 146 K N 0.091 120.461 120.400 -0.050 0.000 2.523 146 K HA 0.333 4.653 4.320 0.001 0.000 0.257 146 K C -1.321 175.196 176.600 -0.139 0.000 0.932 146 K CA -0.714 55.527 56.287 -0.077 0.000 0.812 146 K CB 1.403 33.879 32.500 -0.040 0.000 1.326 146 K HN -0.214 nan 8.250 nan 0.000 0.433 147 D N 2.573 122.837 120.400 -0.226 0.000 2.346 147 D HA -0.018 4.622 4.640 0.001 0.000 0.267 147 D C 0.519 176.581 176.300 -0.397 0.000 1.320 147 D CA -0.536 53.205 54.000 -0.432 0.000 0.951 147 D CB 0.130 40.713 40.800 -0.362 0.000 1.079 147 D HN 0.499 nan 8.370 nan 0.000 0.509 148 F N 1.452 121.303 119.950 -0.164 0.000 2.699 148 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 148 F C 1.909 177.603 175.800 -0.178 0.000 1.154 148 F CA 0.538 58.456 58.000 -0.137 0.000 1.457 148 F CB -1.343 37.588 39.000 -0.115 0.000 1.106 148 F HN 0.324 nan 8.300 nan 0.000 0.585 149 T N -3.074 111.229 114.554 -0.418 0.000 3.188 149 T HA 0.046 4.396 4.350 0.001 0.000 0.250 149 T C 1.520 176.204 174.700 -0.026 0.000 1.077 149 T CA 0.585 62.546 62.100 -0.233 0.000 0.967 149 T CB -0.935 67.626 68.868 -0.511 0.000 1.006 149 T HN 0.400 nan 8.240 nan 0.000 0.552 150 T N 1.750 116.261 114.554 -0.071 0.000 2.456 150 T HA -0.111 4.240 4.350 0.001 0.000 0.235 150 T C 1.831 176.549 174.700 0.030 0.000 1.299 150 T CA 1.171 63.251 62.100 -0.034 0.000 1.429 150 T CB -0.385 68.455 68.868 -0.047 0.000 0.916 150 T HN 0.445 nan 8.240 nan 0.000 0.387 151 R N 0.330 120.849 120.500 0.032 0.000 2.237 151 R HA 0.152 4.493 4.340 0.001 0.000 0.219 151 R C 2.068 178.400 176.300 0.053 0.000 1.080 151 R CA 0.826 56.947 56.100 0.036 0.000 0.995 151 R CB -0.615 29.701 30.300 0.027 0.000 0.875 151 R HN 0.507 nan 8.270 nan 0.000 0.462 152 A N 0.558 123.434 122.820 0.094 0.000 2.247 152 A HA -0.034 4.287 4.320 0.001 0.000 0.205 152 A C 1.535 179.140 177.584 0.034 0.000 1.261 152 A CA 0.394 52.502 52.037 0.118 0.000 0.853 152 A CB -0.388 18.787 19.000 0.292 0.000 0.793 152 A HN 0.236 nan 8.150 nan 0.000 0.487 153 V N 0.233 120.164 119.914 0.028 0.000 3.460 153 V HA -0.086 4.035 4.120 0.001 0.000 0.274 153 V C 0.599 176.637 176.094 -0.093 0.000 1.248 153 V CA 0.986 63.279 62.300 -0.013 0.000 1.212 153 V CB -0.878 30.978 31.823 0.055 0.000 0.939 153 V HN 0.319 nan 8.190 nan 0.000 0.558 154 V N 3.056 122.906 119.914 -0.108 0.000 2.313 154 V HA 0.232 4.353 4.120 0.001 0.000 0.252 154 V C 0.145 176.149 176.094 -0.150 0.000 1.112 154 V CA -0.729 61.515 62.300 -0.095 0.000 0.984 154 V CB 0.654 32.444 31.823 -0.054 0.000 1.157 154 V HN 0.676 nan 8.190 nan 0.000 0.493 155 K N 3.669 123.985 120.400 -0.140 0.000 2.231 155 K HA 0.554 4.875 4.320 0.001 0.000 0.275 155 K C 0.644 177.206 176.600 -0.063 0.000 1.105 155 K CA -0.250 55.960 56.287 -0.128 0.000 0.931 155 K CB 0.389 32.839 32.500 -0.083 0.000 1.296 155 K HN 0.475 nan 8.250 nan 0.000 0.446 156 G N 2.985 111.752 108.800 -0.054 0.000 2.794 156 G HA2 0.227 4.187 3.960 0.001 0.000 0.249 156 G HA3 0.227 4.187 3.960 0.001 0.000 0.249 156 G C 0.092 174.952 174.900 -0.067 0.000 1.236 156 G CA -0.314 44.769 45.100 -0.028 0.000 0.880 156 G HN 0.551 nan 8.290 nan 0.000 0.586 157 L N -2.891 118.226 121.223 -0.176 0.000 2.931 157 L HA 0.856 5.197 4.340 0.001 0.000 0.237 157 L C 0.528 177.052 176.870 -0.577 0.000 1.986 157 L CA -0.282 54.318 54.840 -0.400 0.000 2.186 157 L CB 0.627 42.363 42.059 -0.537 0.000 2.326 157 L HN 0.590 nan 8.230 nan 0.000 0.575 158 E N -1.695 117.955 120.200 -0.915 0.000 2.097 158 E HA -0.024 4.326 4.350 0.001 0.000 0.231 158 E C 1.520 177.853 176.600 -0.446 0.000 1.073 158 E CA 0.432 56.502 56.400 -0.549 0.000 1.554 158 E CB -0.147 29.517 29.700 -0.061 0.000 3.728 158 E HN 0.690 nan 8.360 nan 0.000 1.007 159 H N 0.440 119.145 119.070 -0.609 0.000 2.561 159 H HA 0.150 4.706 4.556 0.001 0.000 0.278 159 H C -0.199 174.803 175.328 -0.543 0.000 1.014 159 H CA 1.437 57.152 56.048 -0.556 0.000 1.211 159 H CB -0.587 28.855 29.762 -0.533 0.000 1.365 159 H HN 0.344 nan 8.280 nan 0.000 0.594 160 H N -1.285 117.682 119.070 -0.172 0.000 2.941 160 H HA 0.374 4.931 4.556 0.001 0.000 0.291 160 H C -0.864 174.464 175.328 0.000 0.000 1.361 160 H CA -0.955 55.058 56.048 -0.058 0.000 1.606 160 H CB -0.960 28.770 29.762 -0.053 0.000 1.848 160 H HN 0.581 nan 8.280 nan 0.000 0.601 161 H N 0.971 120.088 119.070 0.079 0.000 3.738 161 H HA 0.242 4.798 4.556 0.001 0.000 0.340 161 H C -0.624 174.787 175.328 0.138 0.000 1.325 161 H CA -0.780 55.319 56.048 0.086 0.000 1.413 161 H CB -0.314 29.479 29.762 0.051 0.000 2.689 161 H HN 0.621 nan 8.280 nan 0.000 0.628 162 H N 0.000 119.134 119.070 0.107 0.000 2.539 162 H HA 0.000 4.557 4.556 0.001 0.000 0.296 162 H CA 0.000 56.059 56.048 0.019 0.000 1.023 162 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 162 H HN 0.000 nan 8.280 nan 0.000 0.496