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 1i8n_1_B DATA FIRST_RESID 37 DATA SEQUENCE ETITAGNEDc WSKRPGWKLP DNLLTKTEFT SVDEcRKMcE ESAVEPScYI DATA SEQUENCE LQINTETNEc YRNNEGDVTW SSLQYDQPNV VQWHLHAcS 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.638 176.600 0.064 0.000 1.382 37 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 37 E CB 0.000 29.721 29.700 0.035 0.000 0.812 38 T N 2.582 117.219 114.554 0.138 0.000 2.991 38 T HA 0.591 4.941 4.350 -0.000 0.000 0.303 38 T C -0.453 174.373 174.700 0.211 0.000 1.015 38 T CA -0.668 61.553 62.100 0.201 0.000 1.007 38 T CB 0.651 69.585 68.868 0.110 0.000 1.034 38 T HN 0.480 nan 8.240 nan 0.000 0.446 39 I N -0.226 120.515 120.570 0.286 0.000 3.042 39 I HA 0.961 5.131 4.170 -0.000 0.000 0.310 39 I C -1.014 175.226 176.117 0.205 0.000 1.117 39 I CA -0.796 60.617 61.300 0.189 0.000 1.003 39 I CB 2.724 40.791 38.000 0.111 0.000 1.228 39 I HN 0.626 nan 8.210 nan 0.000 0.443 40 T N 1.656 116.290 114.554 0.133 0.000 2.885 40 T HA 0.641 4.991 4.350 -0.000 0.000 0.322 40 T C -0.243 174.506 174.700 0.081 0.000 1.387 40 T CA 0.134 62.317 62.100 0.139 0.000 1.041 40 T CB 1.784 70.716 68.868 0.106 0.000 1.287 40 T HN 0.927 nan 8.240 nan 0.000 0.491 41 A N 1.164 124.033 122.820 0.083 0.000 2.415 41 A HA 0.585 4.905 4.320 -0.000 0.000 0.248 41 A C 1.633 179.240 177.584 0.037 0.000 1.299 41 A CA 0.647 52.711 52.037 0.044 0.000 0.899 41 A CB -1.017 18.007 19.000 0.039 0.000 0.997 41 A HN 2.145 nan 8.150 nan 0.000 0.506 42 G N 0.998 109.823 108.800 0.042 0.000 2.179 42 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.257 42 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.257 42 G C 0.262 175.178 174.900 0.027 0.000 1.010 42 G CA 0.592 45.710 45.100 0.030 0.000 0.736 42 G HN 0.972 nan 8.290 nan 0.000 0.513 43 N N -1.125 117.595 118.700 0.034 0.000 2.238 43 N HA 0.470 5.210 4.740 -0.000 0.000 0.222 43 N C 0.882 176.405 175.510 0.022 0.000 1.133 43 N CA 1.202 54.268 53.050 0.028 0.000 0.854 43 N CB -0.072 38.436 38.487 0.034 0.000 1.041 43 N HN 1.704 nan 8.380 nan 0.000 0.510 44 E N -1.207 119.006 120.200 0.021 0.000 4.217 44 E HA -0.170 4.180 4.350 -0.000 0.000 0.365 44 E C -0.782 175.817 176.600 -0.001 0.000 0.647 44 E CA 1.130 57.535 56.400 0.009 0.000 1.399 44 E CB -2.677 nan 29.700 nan 0.000 1.766 44 E HN 0.512 nan 8.360 nan 0.000 0.394 45 D N -0.311 120.093 120.400 0.008 0.000 2.344 45 D HA 0.602 5.242 4.640 -0.000 0.000 0.239 45 D C -0.292 175.999 176.300 -0.014 0.000 1.064 45 D CA -0.148 53.828 54.000 -0.041 0.000 0.829 45 D CB 1.233 42.031 40.800 -0.004 0.000 1.129 45 D HN 0.532 nan 8.370 nan 0.000 0.506 46 c N 2.483 121.039 118.600 -0.073 0.000 2.435 46 c HA 0.557 5.127 4.570 -0.000 0.000 0.333 46 c C -0.571 173.503 174.090 -0.027 0.000 1.202 46 c CA -0.770 55.582 56.329 0.039 0.000 1.830 46 c CB 0.592 43.146 42.510 0.073 0.000 2.326 46 c HN 0.610 nan 8.230 nan 0.000 0.507 47 W N 1.629 123.050 121.300 0.200 0.000 2.739 47 W HA 0.570 5.230 4.660 -0.000 0.000 0.331 47 W C 0.070 176.843 176.519 0.423 0.000 1.049 47 W CA -0.116 57.422 57.345 0.322 0.000 1.234 47 W CB 1.722 31.322 29.460 0.232 0.000 1.404 47 W HN 0.741 nan 8.180 nan 0.000 0.477 48 S N 2.244 118.329 115.700 0.641 0.000 2.566 48 S HA 0.658 5.128 4.470 -0.000 0.000 0.298 48 S C -0.903 173.611 174.600 -0.143 0.000 1.083 48 S CA -1.150 57.214 58.200 0.274 0.000 0.978 48 S CB 2.284 65.544 63.200 0.101 0.000 1.073 48 S HN 0.452 nan 8.310 nan 0.000 0.491 49 K N 0.718 120.751 120.400 -0.612 0.000 2.138 49 K HA 0.451 4.771 4.320 -0.000 0.000 0.263 49 K C -0.979 175.053 176.600 -0.947 0.000 0.965 49 K CA -0.765 54.794 56.287 -1.213 0.000 0.868 49 K CB 0.680 32.313 32.500 -1.445 0.000 1.083 49 K HN 0.560 nan 8.250 nan 0.000 0.443 50 R N 4.290 124.159 120.500 -1.051 0.000 2.487 50 R HA 0.301 4.641 4.340 -0.000 0.000 0.288 50 R C -2.763 173.129 176.300 -0.680 0.000 1.394 50 R CA -2.246 53.197 56.100 -1.096 0.000 1.155 50 R CB 1.242 30.393 30.300 -1.914 0.000 1.156 50 R HN 0.529 nan 8.270 nan 0.000 0.553 51 P HA 0.107 nan 4.420 nan 0.000 0.271 51 P C 0.855 178.151 177.300 -0.007 0.000 1.216 51 P CA 0.622 63.607 63.100 -0.191 0.000 0.771 51 P CB 0.819 32.435 31.700 -0.139 0.000 0.864 52 G N 0.583 109.432 108.800 0.081 0.000 2.184 52 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 52 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 52 G C -0.507 174.612 174.900 0.364 0.000 0.975 52 G CA -0.542 44.674 45.100 0.192 0.000 0.642 52 G HN 0.347 nan 8.290 nan 0.000 0.536 53 W N 1.277 122.615 121.300 0.064 0.000 2.311 53 W HA 0.663 5.323 4.660 -0.000 0.000 0.310 53 W C 0.642 177.237 176.519 0.128 0.000 1.274 53 W CA -0.746 56.680 57.345 0.136 0.000 1.215 53 W CB 0.966 30.523 29.460 0.162 0.000 1.227 53 W HN 0.135 nan 8.180 nan 0.000 0.523 54 K N 5.065 125.649 120.400 0.307 0.000 2.613 54 K HA 0.405 4.725 4.320 -0.000 0.000 0.248 54 K C -1.123 175.544 176.600 0.112 0.000 0.959 54 K CA -0.509 55.880 56.287 0.171 0.000 0.855 54 K CB 0.738 33.290 32.500 0.086 0.000 1.143 54 K HN 0.471 nan 8.250 nan 0.000 0.437 55 L N 5.016 126.293 121.223 0.091 0.000 2.439 55 L HA 0.452 4.792 4.340 -0.000 0.000 0.261 55 L C -1.816 175.027 176.870 -0.044 0.000 1.153 55 L CA -1.977 52.866 54.840 0.006 0.000 0.808 55 L CB 0.784 42.803 42.059 -0.065 0.000 1.126 55 L HN 0.569 nan 8.230 nan 0.000 0.460 56 P HA 0.065 nan 4.420 nan 0.000 0.277 56 P C -0.600 176.641 177.300 -0.098 0.000 1.240 56 P CA -0.407 62.650 63.100 -0.072 0.000 0.798 56 P CB 0.849 32.516 31.700 -0.055 0.000 0.979 57 D N 1.056 121.390 120.400 -0.111 0.000 2.182 57 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 57 D C 1.534 177.797 176.300 -0.063 0.000 0.986 57 D CA 1.304 55.230 54.000 -0.123 0.000 0.847 57 D CB -0.538 40.201 40.800 -0.101 0.000 0.942 57 D HN 0.537 nan 8.370 nan 0.000 0.467 58 N N 0.898 119.569 118.700 -0.048 0.000 2.520 58 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 58 N C 1.406 176.894 175.510 -0.036 0.000 1.068 58 N CA 0.330 53.363 53.050 -0.030 0.000 0.911 58 N CB -0.310 38.161 38.487 -0.027 0.000 0.961 58 N HN 0.285 nan 8.380 nan 0.000 0.446 59 L N 0.124 121.311 121.223 -0.059 0.000 2.700 59 L HA 0.384 4.724 4.340 -0.000 0.000 0.234 59 L C 0.097 176.929 176.870 -0.062 0.000 1.156 59 L CA -0.011 54.783 54.840 -0.078 0.000 0.946 59 L CB 0.032 42.015 42.059 -0.127 0.000 1.216 59 L HN 0.016 nan 8.230 nan 0.000 0.493 60 L N -1.091 120.119 121.223 -0.022 0.000 2.371 60 L HA 0.530 4.870 4.340 -0.000 0.000 0.262 60 L C -0.465 176.477 176.870 0.121 0.000 1.006 60 L CA -0.401 54.466 54.840 0.045 0.000 0.818 60 L CB 2.437 44.508 42.059 0.021 0.000 1.354 60 L HN -0.235 nan 8.230 nan 0.000 0.415 61 T N 1.102 115.757 114.554 0.169 0.000 2.815 61 T HA 0.223 4.573 4.350 -0.000 0.000 0.289 61 T C -0.351 174.465 174.700 0.192 0.000 1.000 61 T CA -0.564 61.630 62.100 0.155 0.000 0.958 61 T CB 1.308 70.234 68.868 0.096 0.000 0.944 61 T HN 0.392 nan 8.240 nan 0.000 0.442 62 K N 3.179 123.681 120.400 0.170 0.000 2.451 62 K HA 0.226 4.546 4.320 -0.000 0.000 0.280 62 K C 0.716 177.235 176.600 -0.134 0.000 1.020 62 K CA -0.131 56.054 56.287 -0.170 0.000 1.008 62 K CB 0.399 32.780 32.500 -0.198 0.000 0.917 62 K HN 0.733 nan 8.250 nan 0.000 0.478 63 T N 0.033 114.483 114.554 -0.173 0.000 2.923 63 T HA 0.145 4.495 4.350 -0.000 0.000 0.281 63 T C 1.007 175.567 174.700 -0.232 0.000 0.995 63 T CA -0.567 61.480 62.100 -0.088 0.000 0.985 63 T CB 1.254 70.206 68.868 0.139 0.000 1.114 63 T HN 0.708 nan 8.240 nan 0.000 0.548 64 E N -0.429 119.515 120.200 -0.428 0.000 2.481 64 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 64 E C -0.595 175.638 176.600 -0.611 0.000 1.047 64 E CA -0.086 55.991 56.400 -0.537 0.000 0.867 64 E CB -0.323 28.985 29.700 -0.654 0.000 0.858 64 E HN 0.603 nan 8.360 nan 0.000 0.513 65 F N 1.828 121.730 119.950 -0.081 0.000 2.396 65 F HA 0.197 4.724 4.527 -0.000 0.000 0.343 65 F C 1.406 177.157 175.800 -0.082 0.000 1.104 65 F CA -0.251 57.704 58.000 -0.075 0.000 1.161 65 F CB 1.569 40.526 39.000 -0.071 0.000 1.146 65 F HN -0.107 nan 8.300 nan 0.000 0.522 66 T N -2.908 111.710 114.554 0.108 0.000 3.040 66 T HA 0.122 4.472 4.350 -0.000 0.000 0.266 66 T C 0.294 175.021 174.700 0.045 0.000 1.005 66 T CA -0.271 61.857 62.100 0.046 0.000 0.906 66 T CB 0.073 68.947 68.868 0.010 0.000 1.082 66 T HN 0.432 nan 8.240 nan 0.000 0.531 67 S N 1.250 116.990 115.700 0.066 0.000 2.429 67 S HA 0.427 4.897 4.470 -0.000 0.000 0.302 67 S C 1.398 175.951 174.600 -0.079 0.000 1.115 67 S CA -0.705 57.490 58.200 -0.008 0.000 1.095 67 S CB 0.988 64.181 63.200 -0.011 0.000 0.987 67 S HN 0.156 nan 8.310 nan 0.000 0.474 68 V N 4.228 124.064 119.914 -0.130 0.000 2.392 68 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 68 V C 2.080 177.937 176.094 -0.395 0.000 1.059 68 V CA 1.880 64.026 62.300 -0.256 0.000 1.051 68 V CB -0.794 30.828 31.823 -0.334 0.000 0.658 68 V HN 0.737 nan 8.190 nan 0.000 0.455 69 D N 0.198 120.400 120.400 -0.329 0.000 2.097 69 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 69 D C 2.297 178.385 176.300 -0.354 0.000 0.989 69 D CA 1.437 55.224 54.000 -0.355 0.000 0.827 69 D CB -0.154 40.499 40.800 -0.245 0.000 0.966 69 D HN 0.573 nan 8.370 nan 0.000 0.456 70 E N -0.151 119.864 120.200 -0.307 0.000 2.106 70 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 70 E C 2.183 178.309 176.600 -0.789 0.000 0.984 70 E CA 0.417 56.549 56.400 -0.446 0.000 0.806 70 E CB -0.078 29.463 29.700 -0.265 0.000 0.750 70 E HN 0.202 nan 8.360 nan 0.000 0.458 71 c N 0.800 119.051 118.600 -0.582 0.000 2.436 71 c HA -0.104 4.466 4.570 -0.000 0.000 0.277 71 c C 2.627 176.476 174.090 -0.402 0.000 1.241 71 c CA 0.788 56.821 56.329 -0.493 0.000 1.721 71 c CB -0.757 41.657 42.510 -0.159 0.000 2.043 71 c HN 0.378 nan 8.230 nan 0.000 0.472 72 R N 0.255 120.452 120.500 -0.504 0.000 2.105 72 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 72 R C 2.535 178.738 176.300 -0.162 0.000 1.135 72 R CA 1.825 57.564 56.100 -0.601 0.000 0.967 72 R CB -0.450 29.089 30.300 -1.268 0.000 0.861 72 R HN 0.472 nan 8.270 nan 0.000 0.442 73 K N 0.953 121.199 120.400 -0.257 0.000 2.057 73 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 73 K C 2.048 178.582 176.600 -0.109 0.000 1.049 73 K CA 1.449 57.651 56.287 -0.142 0.000 0.931 73 K CB -0.408 31.972 32.500 -0.200 0.000 0.714 73 K HN 0.213 nan 8.250 nan 0.000 0.440 74 M N 0.296 119.740 119.600 -0.259 0.000 2.086 74 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 74 M C 2.428 178.738 176.300 0.016 0.000 1.067 74 M CA 2.295 57.499 55.300 -0.161 0.000 1.116 74 M CB -1.534 30.878 32.600 -0.314 0.000 1.348 74 M HN 0.519 nan 8.290 nan 0.000 0.407 75 c N 1.637 120.285 118.600 0.080 0.000 2.413 75 c HA -0.181 4.389 4.570 -0.000 0.000 0.276 75 c C 2.394 176.609 174.090 0.209 0.000 1.236 75 c CA 1.726 58.185 56.329 0.217 0.000 1.735 75 c CB -1.144 41.626 42.510 0.434 0.000 2.031 75 c HN 0.666 nan 8.230 nan 0.000 0.474 76 E N -0.049 120.301 120.200 0.251 0.000 2.153 76 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 76 E C 1.953 178.603 176.600 0.084 0.000 0.988 76 E CA 1.409 57.905 56.400 0.161 0.000 0.811 76 E CB -0.206 29.610 29.700 0.192 0.000 0.746 76 E HN 0.745 nan 8.360 nan 0.000 0.466 77 E N 0.691 120.933 120.200 0.070 0.000 2.340 77 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 77 E C 0.619 177.248 176.600 0.048 0.000 0.996 77 E CA -0.192 56.235 56.400 0.046 0.000 0.869 77 E CB 0.384 30.102 29.700 0.030 0.000 0.835 77 E HN -0.088 nan 8.360 nan 0.000 0.493 78 S N 0.330 116.067 115.700 0.062 0.000 2.552 78 S HA 0.137 4.607 4.470 -0.000 0.000 0.289 78 S C 0.427 175.058 174.600 0.052 0.000 1.304 78 S CA 0.103 58.342 58.200 0.065 0.000 1.063 78 S CB 0.788 64.039 63.200 0.085 0.000 0.848 78 S HN 0.275 nan 8.310 nan 0.000 0.499 79 A N 4.134 126.980 122.820 0.043 0.000 2.594 79 A HA 0.402 4.722 4.320 -0.000 0.000 0.287 79 A C 0.185 177.788 177.584 0.032 0.000 1.227 79 A CA -0.262 51.795 52.037 0.032 0.000 0.952 79 A CB 0.005 19.020 19.000 0.025 0.000 1.161 79 A HN 1.203 nan 8.150 nan 0.000 0.524 80 V N -1.043 118.896 119.914 0.042 0.000 2.334 80 V HA 0.467 4.587 4.120 -0.000 0.000 0.267 80 V C -0.433 175.686 176.094 0.042 0.000 1.040 80 V CA -0.629 61.695 62.300 0.040 0.000 0.866 80 V CB 0.450 32.300 31.823 0.046 0.000 1.019 80 V HN 0.384 nan 8.190 nan 0.000 0.468 81 E N 6.570 126.789 120.200 0.031 0.000 2.338 81 E HA 0.325 4.675 4.350 -0.000 0.000 0.272 81 E C -2.013 174.607 176.600 0.034 0.000 1.029 81 E CA -1.523 54.895 56.400 0.030 0.000 0.872 81 E CB 0.712 30.422 29.700 0.016 0.000 1.015 81 E HN 0.775 nan 8.360 nan 0.000 0.417 82 P HA -0.039 nan 4.420 nan 0.000 0.258 82 P C -0.776 176.571 177.300 0.078 0.000 1.187 82 P CA 0.075 63.208 63.100 0.056 0.000 0.767 82 P CB 0.515 32.253 31.700 0.062 0.000 0.770 83 S N 2.762 118.503 115.700 0.068 0.000 2.558 83 S HA 0.006 4.476 4.470 -0.000 0.000 0.288 83 S C 0.754 175.458 174.600 0.174 0.000 1.318 83 S CA -0.539 57.709 58.200 0.081 0.000 1.056 83 S CB 0.127 63.339 63.200 0.020 0.000 0.853 83 S HN 0.729 nan 8.310 nan 0.000 0.505 84 c N 4.984 123.684 118.600 0.166 0.000 2.585 84 c HA 0.484 5.054 4.570 -0.000 0.000 0.406 84 c C 0.750 175.012 174.090 0.286 0.000 1.312 84 c CA -0.283 56.172 56.329 0.209 0.000 1.924 84 c CB -1.689 40.928 42.510 0.178 0.000 2.578 84 c HN 1.032 nan 8.230 nan 0.000 0.580 85 Y N 4.402 124.729 120.300 0.045 0.000 2.772 85 Y HA 0.565 5.115 4.550 -0.000 0.000 0.287 85 Y C -0.353 175.576 175.900 0.049 0.000 0.985 85 Y CA -0.668 57.414 58.100 -0.030 0.000 1.207 85 Y CB -0.108 38.290 38.460 -0.103 0.000 1.425 85 Y HN 0.283 nan 8.280 nan 0.000 0.587 86 I N 3.575 124.058 120.570 -0.145 0.000 2.533 86 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 86 I C -0.876 175.361 176.117 0.201 0.000 1.056 86 I CA -1.179 60.105 61.300 -0.026 0.000 1.057 86 I CB 2.113 39.913 38.000 -0.335 0.000 1.240 86 I HN 0.172 nan 8.210 nan 0.000 0.423 87 L N 4.880 126.342 121.223 0.398 0.000 2.354 87 L HA 0.573 4.913 4.340 -0.000 0.000 0.269 87 L C -0.430 176.646 176.870 0.345 0.000 1.005 87 L CA -0.610 54.438 54.840 0.347 0.000 0.819 87 L CB 2.561 44.826 42.059 0.343 0.000 1.311 87 L HN 0.553 nan 8.230 nan 0.000 0.423 88 Q N 2.811 122.797 119.800 0.310 0.000 2.337 88 Q HA 0.561 4.901 4.340 -0.000 0.000 0.270 88 Q C -1.617 174.582 176.000 0.332 0.000 1.043 88 Q CA -0.669 55.304 55.803 0.284 0.000 0.794 88 Q CB 2.309 31.172 28.738 0.207 0.000 1.281 88 Q HN 0.428 nan 8.270 nan 0.000 0.446 89 I N 3.232 123.966 120.570 0.274 0.000 2.406 89 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 89 I C -0.220 176.028 176.117 0.219 0.000 0.999 89 I CA -0.804 60.652 61.300 0.261 0.000 1.124 89 I CB 1.414 39.552 38.000 0.230 0.000 1.289 89 I HN 0.686 nan 8.210 nan 0.000 0.441 90 N N 4.287 123.135 118.700 0.246 0.000 2.420 90 N HA 0.013 4.753 4.740 -0.000 0.000 0.262 90 N C 1.011 176.599 175.510 0.129 0.000 1.144 90 N CA 0.152 53.311 53.050 0.181 0.000 0.952 90 N CB 1.098 39.710 38.487 0.209 0.000 1.081 90 N HN 0.720 nan 8.380 nan 0.000 0.480 91 T N 0.254 114.869 114.554 0.102 0.000 3.148 91 T HA -0.014 4.336 4.350 -0.000 0.000 0.253 91 T C 0.989 175.727 174.700 0.065 0.000 1.134 91 T CA 0.589 62.739 62.100 0.084 0.000 1.051 91 T CB -0.118 68.794 68.868 0.074 0.000 0.959 91 T HN 0.724 nan 8.240 nan 0.000 0.525 92 E N 1.023 121.261 120.200 0.063 0.000 2.413 92 E HA 0.017 4.367 4.350 -0.000 0.000 0.203 92 E C 1.808 178.437 176.600 0.048 0.000 0.957 92 E CA 0.758 57.187 56.400 0.049 0.000 0.950 92 E CB -0.130 29.595 29.700 0.041 0.000 0.957 92 E HN 0.596 nan 8.360 nan 0.000 0.497 93 T N -1.933 112.657 114.554 0.060 0.000 2.985 93 T HA 0.125 4.475 4.350 -0.000 0.000 0.254 93 T C 0.683 175.412 174.700 0.047 0.000 1.021 93 T CA 0.099 62.229 62.100 0.051 0.000 0.957 93 T CB -0.037 68.866 68.868 0.058 0.000 1.047 93 T HN 0.037 nan 8.240 nan 0.000 0.511 94 N N 1.248 119.985 118.700 0.063 0.000 2.828 94 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 94 N C -0.740 174.800 175.510 0.050 0.000 1.044 94 N CA 0.992 54.078 53.050 0.058 0.000 0.851 94 N CB -1.479 37.030 38.487 0.036 0.000 1.136 94 N HN 0.726 nan 8.380 nan 0.000 0.572 95 E N 0.495 120.726 120.200 0.052 0.000 2.384 95 E HA 0.234 4.584 4.350 -0.000 0.000 0.266 95 E C 0.143 176.733 176.600 -0.018 0.000 1.012 95 E CA 0.073 56.452 56.400 -0.036 0.000 0.901 95 E CB 1.139 30.800 29.700 -0.065 0.000 0.967 95 E HN 0.293 nan 8.360 nan 0.000 0.435 96 c N 5.004 123.535 118.600 -0.116 0.000 2.322 96 c HA 0.496 5.066 4.570 -0.000 0.000 0.324 96 c C -1.255 172.757 174.090 -0.130 0.000 1.284 96 c CA -0.560 55.773 56.329 0.006 0.000 1.606 96 c CB -0.843 41.713 42.510 0.077 0.000 2.251 96 c HN 0.607 nan 8.230 nan 0.000 0.502 97 Y N 4.184 124.550 120.300 0.110 0.000 2.468 97 Y HA 0.714 5.264 4.550 -0.000 0.000 0.342 97 Y C 0.492 176.456 175.900 0.107 0.000 1.021 97 Y CA -0.739 57.419 58.100 0.095 0.000 1.079 97 Y CB 1.170 39.673 38.460 0.072 0.000 1.226 97 Y HN 0.706 nan 8.280 nan 0.000 0.460 98 R N 1.053 121.699 120.500 0.244 0.000 2.832 98 R HA 0.499 4.839 4.340 -0.000 0.000 0.271 98 R C -0.818 175.545 176.300 0.104 0.000 0.996 98 R CA -1.126 55.077 56.100 0.171 0.000 0.977 98 R CB 0.952 31.347 30.300 0.158 0.000 1.168 98 R HN 0.714 nan 8.270 nan 0.000 0.482 99 N N 1.990 120.704 118.700 0.023 0.000 2.454 99 N HA -0.101 4.639 4.740 -0.000 0.000 0.260 99 N C -0.600 174.911 175.510 0.002 0.000 1.218 99 N CA -0.143 52.870 53.050 -0.063 0.000 0.904 99 N CB 0.555 38.912 38.487 -0.216 0.000 1.065 99 N HN 0.857 nan 8.380 nan 0.000 0.462 100 N N 0.649 119.343 118.700 -0.009 0.000 2.280 100 N HA -0.016 4.724 4.740 -0.000 0.000 0.192 100 N C -0.636 174.879 175.510 0.008 0.000 1.109 100 N CA 0.052 53.111 53.050 0.016 0.000 0.855 100 N CB 0.286 38.785 38.487 0.019 0.000 0.974 100 N HN 0.645 nan 8.380 nan 0.000 0.482 101 E N -1.026 119.166 120.200 -0.013 0.000 2.202 101 E HA 0.465 4.815 4.350 -0.000 0.000 0.272 101 E C 0.721 177.361 176.600 0.066 0.000 0.951 101 E CA -0.720 55.681 56.400 0.002 0.000 0.813 101 E CB 1.355 31.028 29.700 -0.046 0.000 1.151 101 E HN 0.206 nan 8.360 nan 0.000 0.398 102 G N 1.748 110.585 108.800 0.062 0.000 2.432 102 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 102 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 102 G C 0.277 175.249 174.900 0.119 0.000 1.135 102 G CA 0.596 45.744 45.100 0.079 0.000 0.767 102 G HN 0.553 nan 8.290 nan 0.000 0.550 103 D N 0.367 120.822 120.400 0.092 0.000 2.542 103 D HA 0.306 4.946 4.640 -0.000 0.000 0.252 103 D C -0.499 175.817 176.300 0.027 0.000 1.222 103 D CA -0.482 53.587 54.000 0.116 0.000 0.895 103 D CB 2.177 43.016 40.800 0.066 0.000 1.207 103 D HN -0.134 nan 8.370 nan 0.000 0.558 104 V N 3.368 123.263 119.914 -0.032 0.000 2.599 104 V HA 0.008 4.128 4.120 -0.000 0.000 0.300 104 V C 1.083 176.855 176.094 -0.536 0.000 1.034 104 V CA 0.411 62.426 62.300 -0.476 0.000 1.115 104 V CB 1.069 32.219 31.823 -1.121 0.000 0.934 104 V HN 0.556 nan 8.190 nan 0.000 0.485 105 T N 6.392 120.715 114.554 -0.384 0.000 3.842 105 T HA 0.048 4.398 4.350 -0.000 0.000 0.267 105 T C 0.775 175.353 174.700 -0.203 0.000 1.173 105 T CA 0.166 62.140 62.100 -0.209 0.000 1.142 105 T CB -0.445 68.351 68.868 -0.120 0.000 1.191 105 T HN 0.743 nan 8.240 nan 0.000 0.895 106 W N 1.411 122.708 121.300 -0.005 0.000 2.538 106 W HA -0.117 4.543 4.660 -0.000 0.000 0.254 106 W C 2.465 178.953 176.519 -0.052 0.000 1.249 106 W CA 0.328 57.651 57.345 -0.037 0.000 1.253 106 W CB -0.360 29.075 29.460 -0.041 0.000 1.130 106 W HN 0.577 nan 8.180 nan 0.000 0.618 107 S N -1.592 114.201 115.700 0.155 0.000 2.474 107 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 107 S C 1.449 176.087 174.600 0.064 0.000 0.997 107 S CA 1.143 59.399 58.200 0.093 0.000 0.949 107 S CB -0.440 62.796 63.200 0.060 0.000 0.766 107 S HN 0.073 nan 8.310 nan 0.000 0.517 108 S N 1.163 116.887 115.700 0.040 0.000 2.605 108 S HA 0.349 4.819 4.470 -0.000 0.000 0.217 108 S C 0.198 174.819 174.600 0.034 0.000 0.958 108 S CA -0.481 57.728 58.200 0.015 0.000 0.919 108 S CB -0.347 62.838 63.200 -0.025 0.000 0.780 108 S HN 0.495 nan 8.310 nan 0.000 0.507 109 L N 2.653 123.930 121.223 0.090 0.000 2.426 109 L HA 0.257 4.597 4.340 -0.000 0.000 0.271 109 L C -0.121 176.819 176.870 0.117 0.000 1.169 109 L CA 0.651 55.560 54.840 0.115 0.000 0.836 109 L CB 0.544 42.680 42.059 0.128 0.000 1.112 109 L HN 0.109 nan 8.230 nan 0.000 0.465 110 Q N 4.051 123.891 119.800 0.067 0.000 2.365 110 Q HA 0.471 4.811 4.340 -0.000 0.000 0.269 110 Q C -1.560 174.441 176.000 0.003 0.000 1.061 110 Q CA -0.610 55.146 55.803 -0.079 0.000 0.816 110 Q CB 2.221 30.899 28.738 -0.100 0.000 1.325 110 Q HN 0.692 nan 8.270 nan 0.000 0.446 111 Y N -1.793 118.441 120.300 -0.111 0.000 2.753 111 Y HA 0.422 4.972 4.550 -0.000 0.000 0.324 111 Y C 0.084 176.003 175.900 0.032 0.000 1.147 111 Y CA -1.439 56.619 58.100 -0.069 0.000 1.173 111 Y CB 0.776 39.125 38.460 -0.185 0.000 1.361 111 Y HN 0.516 nan 8.280 nan 0.000 0.545 112 D N 0.010 120.542 120.400 0.220 0.000 2.737 112 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 112 D C -0.693 175.634 176.300 0.045 0.000 1.155 112 D CA 0.835 54.903 54.000 0.115 0.000 0.667 112 D CB -0.652 40.184 40.800 0.061 0.000 1.060 112 D HN 0.489 nan 8.370 nan 0.000 0.427 113 Q N 0.002 119.843 119.800 0.068 0.000 2.227 113 Q HA 0.459 4.799 4.340 -0.000 0.000 0.245 113 Q C -1.869 174.159 176.000 0.047 0.000 0.926 113 Q CA -1.326 54.498 55.803 0.034 0.000 0.895 113 Q CB 1.068 29.828 28.738 0.036 0.000 1.230 113 Q HN 0.165 nan 8.270 nan 0.000 0.450 114 P HA 0.164 nan 4.420 nan 0.000 0.281 114 P C -0.550 176.773 177.300 0.038 0.000 1.249 114 P CA -0.258 62.861 63.100 0.031 0.000 0.810 114 P CB 0.668 32.379 31.700 0.019 0.000 1.008 115 N N -2.144 116.581 118.700 0.040 0.000 2.725 115 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 115 N C -0.395 175.153 175.510 0.063 0.000 1.103 115 N CA 0.721 53.800 53.050 0.048 0.000 0.707 115 N CB -1.725 36.788 38.487 0.044 0.000 1.043 115 N HN 0.405 nan 8.380 nan 0.000 0.553 116 V N -1.033 118.921 119.914 0.066 0.000 3.012 116 V HA 0.785 4.905 4.120 -0.000 0.000 0.307 116 V C -1.300 174.838 176.094 0.073 0.000 1.166 116 V CA -0.707 61.643 62.300 0.085 0.000 0.974 116 V CB 2.736 34.612 31.823 0.089 0.000 1.040 116 V HN -0.043 nan 8.190 nan 0.000 0.428 117 V N 5.539 125.498 119.914 0.075 0.000 3.012 117 V HA 0.651 4.771 4.120 -0.000 0.000 0.307 117 V C -1.031 175.059 176.094 -0.006 0.000 1.166 117 V CA -0.262 62.028 62.300 -0.018 0.000 0.974 117 V CB 2.424 34.212 31.823 -0.059 0.000 1.040 117 V HN 1.025 nan 8.190 nan 0.000 0.428 118 Q N 3.390 123.090 119.800 -0.166 0.000 2.345 118 Q HA 0.515 4.854 4.340 -0.000 0.000 0.268 118 Q C -1.927 173.870 176.000 -0.338 0.000 1.054 118 Q CA -0.430 55.350 55.803 -0.039 0.000 0.835 118 Q CB 2.960 31.809 28.738 0.185 0.000 1.339 118 Q HN 0.746 nan 8.270 nan 0.000 0.447 119 W N 1.010 122.418 121.300 0.180 0.000 2.656 119 W HA 0.373 5.033 4.660 -0.000 0.000 0.327 119 W C -0.507 176.403 176.519 0.652 0.000 1.041 119 W CA -0.353 57.148 57.345 0.259 0.000 1.229 119 W CB 1.429 30.967 29.460 0.130 0.000 1.397 119 W HN 0.536 nan 8.180 nan 0.000 0.479 120 H N 3.683 123.122 119.070 0.615 0.000 2.539 120 H HA 0.338 4.894 4.556 -0.000 0.000 0.332 120 H C -0.665 174.648 175.328 -0.025 0.000 1.031 120 H CA -1.349 54.865 56.048 0.276 0.000 1.206 120 H CB 1.970 31.819 29.762 0.145 0.000 1.446 120 H HN 0.152 nan 8.280 nan 0.000 0.496 121 L N 5.053 125.991 121.223 -0.475 0.000 2.319 121 L HA 0.185 4.525 4.340 -0.000 0.000 0.280 121 L C -0.684 175.818 176.870 -0.613 0.000 1.099 121 L CA 0.060 54.246 54.840 -1.089 0.000 0.828 121 L CB 0.017 41.342 42.059 -1.223 0.000 1.150 121 L HN 0.667 nan 8.230 nan 0.000 0.442 122 H N 4.181 123.067 119.070 -0.306 0.000 2.679 122 H HA 0.538 5.094 4.556 -0.000 0.000 0.360 122 H C -0.577 174.662 175.328 -0.149 0.000 1.105 122 H CA -0.567 55.399 56.048 -0.136 0.000 1.196 122 H CB 1.861 31.593 29.762 -0.050 0.000 1.636 122 H HN 0.859 nan 8.280 nan 0.000 0.531 123 A N 2.033 124.860 122.820 0.012 0.000 2.462 123 A HA 0.452 4.772 4.320 -0.000 0.000 0.243 123 A C 0.633 178.223 177.584 0.010 0.000 1.076 123 A CA -0.051 51.976 52.037 -0.017 0.000 0.773 123 A CB -0.371 18.617 19.000 -0.021 0.000 1.010 123 A HN 0.851 nan 8.150 nan 0.000 0.493 124 c N 0.516 119.116 118.600 0.001 0.000 3.340 124 c HA 0.910 5.480 4.570 -0.000 0.000 0.333 124 c C 0.417 174.509 174.090 0.004 0.000 1.464 124 c CA -0.091 56.241 56.329 0.005 0.000 1.337 124 c CB 1.005 43.522 42.510 0.013 0.000 1.740 124 c HN 1.222 nan 8.230 nan 0.000 0.450 125 S N 0.000 115.702 115.700 0.004 0.000 2.498 125 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 125 S CA 0.000 58.203 58.200 0.004 0.000 1.107 125 S CB 0.000 63.201 63.200 0.001 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517