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 2wu5_1_L DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI MAWIGMWQVL TDYVKPLALR LMLQLVIVVA LVVYVIYGFV DATA SEQUENCE VVWGV 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.533 175.510 0.038 0.000 1.280 11 N CA 0.000 53.065 53.050 0.026 0.000 0.885 11 N CB 0.000 38.500 38.487 0.021 0.000 1.341 12 G N -0.294 108.526 108.800 0.034 0.000 2.440 12 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 12 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 12 G C 0.999 175.951 174.900 0.087 0.000 1.154 12 G CA 1.552 46.683 45.100 0.052 0.000 0.767 12 G HN 0.395 nan 8.290 nan 0.000 0.552 13 V N 0.258 120.214 119.914 0.071 0.000 2.427 13 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 13 V C 2.445 178.657 176.094 0.197 0.000 1.051 13 V CA 2.059 64.416 62.300 0.095 0.000 1.048 13 V CB -0.597 31.248 31.823 0.036 0.000 0.666 13 V HN 0.481 nan 8.190 nan 0.000 0.456 14 H N 0.814 119.908 119.070 0.040 0.000 2.321 14 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 14 H C 2.112 177.460 175.328 0.032 0.000 1.087 14 H CA 1.923 57.988 56.048 0.028 0.000 1.319 14 H CB -0.349 29.407 29.762 -0.011 0.000 1.379 14 H HN 0.378 nan 8.280 nan 0.000 0.501 15 D N -0.310 120.108 120.400 0.030 0.000 2.092 15 D HA -0.180 4.459 4.640 -0.000 0.000 0.193 15 D C 2.188 178.509 176.300 0.034 0.000 0.994 15 D CA 1.065 55.029 54.000 -0.060 0.000 0.828 15 D CB -0.862 39.895 40.800 -0.072 0.000 0.963 15 D HN 0.336 nan 8.370 nan 0.000 0.450 16 F N 1.265 121.207 119.950 -0.014 0.000 2.115 16 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 16 F C 2.199 178.006 175.800 0.011 0.000 1.092 16 F CA 1.359 59.362 58.000 0.005 0.000 1.245 16 F CB -0.151 38.860 39.000 0.017 0.000 0.995 16 F HN -0.076 nan 8.300 nan 0.000 0.481 17 I N -0.406 120.275 120.570 0.186 0.000 2.233 17 I HA -0.297 3.872 4.170 -0.000 0.000 0.243 17 I C 2.344 178.458 176.117 -0.005 0.000 1.093 17 I CA 1.056 62.417 61.300 0.102 0.000 1.380 17 I CB -0.563 37.543 38.000 0.176 0.000 1.067 17 I HN 0.154 nan 8.210 nan 0.000 0.413 18 L N 0.101 121.310 121.223 -0.023 0.000 2.042 18 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 18 L C 2.621 179.453 176.870 -0.063 0.000 1.076 18 L CA 1.091 55.897 54.840 -0.058 0.000 0.749 18 L CB -0.654 41.323 42.059 -0.137 0.000 0.893 18 L HN 0.105 nan 8.230 nan 0.000 0.432 19 V N -0.183 119.673 119.914 -0.097 0.000 2.343 19 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 19 V C 2.584 178.609 176.094 -0.115 0.000 1.051 19 V CA 1.803 64.041 62.300 -0.102 0.000 1.036 19 V CB -0.535 31.208 31.823 -0.135 0.000 0.654 19 V HN 0.394 nan 8.190 nan 0.000 0.451 20 R N -0.381 120.015 120.500 -0.174 0.000 2.119 20 R HA 0.074 4.414 4.340 -0.000 0.000 0.222 20 R C 2.369 178.634 176.300 -0.057 0.000 1.088 20 R CA 1.171 57.183 56.100 -0.147 0.000 0.984 20 R CB -0.524 29.640 30.300 -0.226 0.000 0.884 20 R HN 0.526 nan 8.270 nan 0.000 0.447 21 A N 0.497 123.295 122.820 -0.036 0.000 1.858 21 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 21 A C 2.199 179.791 177.584 0.014 0.000 1.190 21 A CA 2.163 54.200 52.037 -0.001 0.000 0.617 21 A CB -1.138 17.867 19.000 0.008 0.000 0.827 21 A HN 0.479 nan 8.150 nan 0.000 0.443 22 T N -2.197 112.365 114.554 0.013 0.000 2.915 22 T HA 0.134 4.484 4.350 -0.000 0.000 0.269 22 T C 1.882 176.608 174.700 0.043 0.000 1.071 22 T CA 1.495 63.617 62.100 0.036 0.000 1.132 22 T CB -0.495 68.397 68.868 0.040 0.000 0.878 22 T HN 0.566 nan 8.240 nan 0.000 0.479 23 A N 1.620 124.452 122.820 0.020 0.000 1.933 23 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 23 A C 2.364 179.977 177.584 0.048 0.000 1.175 23 A CA 1.272 53.324 52.037 0.025 0.000 0.628 23 A CB -0.771 18.224 19.000 -0.009 0.000 0.814 23 A HN 0.607 nan 8.150 nan 0.000 0.444 24 I N -0.619 119.978 120.570 0.044 0.000 2.286 24 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 24 I C 2.304 178.483 176.117 0.104 0.000 1.104 24 I CA 0.906 62.244 61.300 0.064 0.000 1.397 24 I CB -0.341 37.688 38.000 0.049 0.000 1.072 24 I HN 0.139 nan 8.210 nan 0.000 0.417 25 V N 1.234 121.212 119.914 0.107 0.000 2.295 25 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 25 V C 2.366 178.594 176.094 0.222 0.000 1.049 25 V CA 1.704 64.103 62.300 0.165 0.000 1.024 25 V CB -0.489 31.410 31.823 0.127 0.000 0.648 25 V HN 0.372 nan 8.190 nan 0.000 0.447 26 L N -0.434 120.883 121.223 0.157 0.000 2.201 26 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 26 L C 2.541 179.519 176.870 0.179 0.000 1.105 26 L CA 1.460 56.401 54.840 0.167 0.000 0.775 26 L CB -0.840 41.288 42.059 0.115 0.000 0.913 26 L HN 0.360 nan 8.230 nan 0.000 0.440 27 T N 0.194 114.835 114.554 0.145 0.000 2.821 27 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 27 T C 1.966 176.758 174.700 0.153 0.000 1.046 27 T CA 1.050 63.225 62.100 0.126 0.000 1.139 27 T CB -0.090 68.837 68.868 0.098 0.000 0.871 27 T HN 0.205 nan 8.240 nan 0.000 0.454 28 L N -0.448 120.902 121.223 0.212 0.000 2.109 28 L HA -0.028 4.311 4.340 -0.000 0.000 0.207 28 L C 2.358 179.388 176.870 0.266 0.000 1.086 28 L CA 1.307 56.321 54.840 0.290 0.000 0.760 28 L CB -0.537 41.755 42.059 0.389 0.000 0.910 28 L HN 0.260 nan 8.230 nan 0.000 0.437 29 Y N 0.782 121.068 120.300 -0.022 0.000 2.242 29 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 29 Y C 2.355 178.169 175.900 -0.142 0.000 1.137 29 Y CA 1.332 59.119 58.100 -0.520 0.000 1.181 29 Y CB -0.081 38.077 38.460 -0.504 0.000 0.989 29 Y HN 0.010 nan 8.280 nan 0.000 0.527 30 I N -0.384 120.186 120.570 -0.001 0.000 2.252 30 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 30 I C 2.214 178.324 176.117 -0.012 0.000 1.102 30 I CA 1.313 62.601 61.300 -0.020 0.000 1.385 30 I CB -0.341 37.699 38.000 0.066 0.000 1.064 30 I HN 0.224 nan 8.210 nan 0.000 0.414 31 I N -0.176 120.424 120.570 0.050 0.000 2.286 31 I HA -0.340 3.829 4.170 -0.000 0.000 0.248 31 I C 2.624 178.795 176.117 0.090 0.000 1.115 31 I CA 1.583 62.930 61.300 0.078 0.000 1.392 31 I CB -0.434 37.639 38.000 0.121 0.000 1.065 31 I HN 0.247 nan 8.210 nan 0.000 0.418 32 Y N 1.234 121.507 120.300 -0.045 0.000 2.163 32 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 32 Y C 2.593 178.463 175.900 -0.051 0.000 1.136 32 Y CA 1.650 59.738 58.100 -0.019 0.000 1.147 32 Y CB -0.045 38.375 38.460 -0.066 0.000 0.987 32 Y HN -0.017 nan 8.280 nan 0.000 0.509 33 M N -0.937 118.537 119.600 -0.210 0.000 2.175 33 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 33 M C 2.156 178.512 176.300 0.094 0.000 1.063 33 M CA 1.031 56.250 55.300 -0.136 0.000 1.119 33 M CB -1.198 31.299 32.600 -0.171 0.000 1.377 33 M HN 0.235 nan 8.290 nan 0.000 0.415 34 V N 0.340 120.282 119.914 0.047 0.000 2.358 34 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 34 V C 2.653 178.770 176.094 0.038 0.000 1.047 34 V CA 1.970 64.317 62.300 0.078 0.000 1.035 34 V CB -1.568 30.271 31.823 0.027 0.000 0.658 34 V HN 0.544 nan 8.190 nan 0.000 0.452 35 G N -0.355 108.432 108.800 -0.022 0.000 2.491 35 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 35 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 35 G C 1.543 176.374 174.900 -0.115 0.000 1.180 35 G CA 1.323 46.389 45.100 -0.056 0.000 0.774 35 G HN 0.505 nan 8.290 nan 0.000 0.562 36 F N 0.823 120.544 119.950 -0.381 0.000 2.046 36 F HA 0.013 4.540 4.527 -0.000 0.000 0.297 36 F C 2.366 177.921 175.800 -0.407 0.000 1.123 36 F CA 1.445 59.095 58.000 -0.582 0.000 1.199 36 F CB -0.528 37.732 39.000 -1.233 0.000 0.972 36 F HN 0.099 nan 8.300 nan 0.000 0.474 37 F N 0.840 120.524 119.950 -0.443 0.000 2.154 37 F HA -0.170 4.356 4.527 -0.000 0.000 0.301 37 F C 2.507 178.103 175.800 -0.340 0.000 1.087 37 F CA 1.591 59.347 58.000 -0.406 0.000 1.274 37 F CB -1.140 37.801 39.000 -0.097 0.000 1.009 37 F HN 0.114 nan 8.300 nan 0.000 0.485 38 A N -1.082 121.700 122.820 -0.064 0.000 2.238 38 A HA 0.126 4.446 4.320 -0.000 0.000 0.208 38 A C 0.764 178.272 177.584 -0.128 0.000 1.177 38 A CA 1.108 53.103 52.037 -0.070 0.000 0.804 38 A CB -0.926 18.053 19.000 -0.035 0.000 0.823 38 A HN 0.260 nan 8.150 nan 0.000 0.482 39 T N -3.357 111.061 114.554 -0.226 0.000 3.631 39 T HA 0.452 4.802 4.350 -0.000 0.000 0.256 39 T C 0.022 174.539 174.700 -0.306 0.000 1.187 39 T CA 0.336 62.312 62.100 -0.208 0.000 1.667 39 T CB -0.131 68.649 68.868 -0.147 0.000 0.804 39 T HN 0.589 nan 8.240 nan 0.000 0.639 40 S N -0.592 114.914 115.700 -0.323 0.000 2.583 40 S HA 0.563 5.033 4.470 -0.000 0.000 0.264 40 S C 1.450 175.928 174.600 -0.204 0.000 1.008 40 S CA 0.344 58.333 58.200 -0.352 0.000 1.435 40 S CB -0.270 62.483 63.200 -0.745 0.000 1.236 40 S HN 1.765 nan 8.310 nan 0.000 0.669 41 G N 2.703 111.410 108.800 -0.156 0.000 2.581 41 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.291 41 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.291 41 G C -0.450 174.406 174.900 -0.074 0.000 1.277 41 G CA 0.219 45.264 45.100 -0.091 0.000 0.959 41 G HN 0.562 nan 8.290 nan 0.000 0.554 42 E N 0.042 120.218 120.200 -0.041 0.000 2.868 42 E HA 0.002 4.351 4.350 -0.000 0.000 0.246 42 E C 0.392 176.987 176.600 -0.008 0.000 0.962 42 E CA 0.335 56.724 56.400 -0.018 0.000 0.955 42 E CB 0.356 30.055 29.700 -0.002 0.000 0.903 42 E HN 0.374 nan 8.360 nan 0.000 0.524 43 L N 4.343 125.566 121.223 0.001 0.000 2.423 43 L HA 0.020 4.360 4.340 -0.000 0.000 0.249 43 L C 0.905 177.820 176.870 0.076 0.000 1.276 43 L CA 0.293 55.157 54.840 0.039 0.000 1.199 43 L CB 0.192 42.263 42.059 0.021 0.000 1.407 43 L HN 0.334 nan 8.230 nan 0.000 0.410 44 T N -0.607 114.008 114.554 0.101 0.000 2.898 44 T HA -0.073 4.277 4.350 -0.000 0.000 0.301 44 T C 1.242 176.071 174.700 0.214 0.000 1.049 44 T CA 0.098 62.279 62.100 0.135 0.000 1.095 44 T CB 0.482 69.420 68.868 0.117 0.000 0.976 44 T HN 0.471 nan 8.240 nan 0.000 0.539 45 Y N 2.369 122.736 120.300 0.112 0.000 2.298 45 Y HA -0.110 4.440 4.550 -0.000 0.000 0.287 45 Y C 2.268 178.302 175.900 0.224 0.000 1.164 45 Y CA 2.412 60.610 58.100 0.163 0.000 1.229 45 Y CB -0.082 38.439 38.460 0.102 0.000 0.977 45 Y HN 0.920 nan 8.280 nan 0.000 0.538 46 E N -0.251 120.008 120.200 0.098 0.000 2.028 46 E HA -0.159 4.190 4.350 -0.000 0.000 0.190 46 E C 2.231 178.850 176.600 0.032 0.000 0.984 46 E CA 1.781 58.187 56.400 0.009 0.000 0.800 46 E CB -0.215 29.539 29.700 0.091 0.000 0.758 46 E HN 0.412 nan 8.360 nan 0.000 0.448 47 V N -0.542 119.444 119.914 0.120 0.000 2.626 47 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 47 V C 2.142 178.389 176.094 0.254 0.000 1.067 47 V CA 1.596 63.995 62.300 0.165 0.000 1.081 47 V CB -1.191 30.735 31.823 0.171 0.000 0.686 47 V HN 0.482 nan 8.190 nan 0.000 0.468 48 W N 0.586 121.936 121.300 0.084 0.000 2.379 48 W HA -0.092 4.568 4.660 -0.000 0.000 0.307 48 W C 2.328 178.925 176.519 0.129 0.000 1.200 48 W CA 1.847 59.283 57.345 0.152 0.000 1.297 48 W CB 0.004 29.532 29.460 0.113 0.000 1.140 48 W HN 0.319 nan 8.180 nan 0.000 0.507 49 I N 1.028 121.583 120.570 -0.025 0.000 2.676 49 I HA -0.112 4.058 4.170 -0.000 0.000 0.259 49 I C 2.419 178.475 176.117 -0.102 0.000 1.194 49 I CA 1.497 62.706 61.300 -0.152 0.000 1.473 49 I CB -0.715 37.091 38.000 -0.323 0.000 1.096 49 I HN -0.021 nan 8.210 nan 0.000 0.443 50 G N 0.322 109.087 108.800 -0.057 0.000 2.403 50 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 50 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 50 G C 1.482 176.337 174.900 -0.075 0.000 1.154 50 G CA 0.376 45.452 45.100 -0.040 0.000 0.784 50 G HN 0.417 nan 8.290 nan 0.000 0.538 51 F N 0.755 120.522 119.950 -0.305 0.000 2.146 51 F HA 0.161 4.688 4.527 -0.000 0.000 0.298 51 F C 1.777 177.211 175.800 -0.610 0.000 1.096 51 F CA 0.716 58.374 58.000 -0.570 0.000 1.275 51 F CB -0.110 38.212 39.000 -1.131 0.000 1.008 51 F HN 0.097 nan 8.300 nan 0.000 0.480 52 F N -0.216 119.375 119.950 -0.597 0.000 2.797 52 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 52 F C 2.117 177.701 175.800 -0.360 0.000 1.130 52 F CA 0.554 58.208 58.000 -0.578 0.000 1.387 52 F CB -0.559 38.115 39.000 -0.543 0.000 1.107 52 F HN 0.068 nan 8.300 nan 0.000 0.577 53 A N -1.225 121.503 122.820 -0.155 0.000 2.147 53 A HA 0.051 4.371 4.320 -0.000 0.000 0.211 53 A C 1.427 178.941 177.584 -0.117 0.000 1.160 53 A CA 0.192 52.168 52.037 -0.101 0.000 0.781 53 A CB -0.396 18.562 19.000 -0.070 0.000 0.842 53 A HN 0.128 nan 8.150 nan 0.000 0.475 54 S N -0.112 115.479 115.700 -0.182 0.000 2.549 54 S HA 0.364 4.833 4.470 -0.000 0.000 0.286 54 S C 1.421 175.959 174.600 -0.104 0.000 1.314 54 S CA 0.118 58.238 58.200 -0.133 0.000 1.062 54 S CB 0.957 64.062 63.200 -0.158 0.000 0.865 54 S HN 0.745 nan 8.310 nan 0.000 0.498 55 A N 5.124 127.919 122.820 -0.041 0.000 1.972 55 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 55 A C 1.743 179.309 177.584 -0.031 0.000 1.169 55 A CA 1.406 53.422 52.037 -0.035 0.000 0.635 55 A CB -0.831 18.163 19.000 -0.010 0.000 0.810 55 A HN 0.942 nan 8.150 nan 0.000 0.446 56 F N 1.115 120.983 119.950 -0.137 0.000 2.146 56 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 56 F C 2.514 178.211 175.800 -0.173 0.000 1.096 56 F CA 2.191 60.101 58.000 -0.150 0.000 1.275 56 F CB -0.391 38.538 39.000 -0.119 0.000 1.008 56 F HN 0.206 nan 8.300 nan 0.000 0.480 57 T N 0.285 114.771 114.554 -0.113 0.000 2.777 57 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 57 T C 1.942 176.515 174.700 -0.212 0.000 1.040 57 T CA 1.437 63.359 62.100 -0.296 0.000 1.141 57 T CB -0.183 68.186 68.868 -0.832 0.000 0.868 57 T HN 0.186 nan 8.240 nan 0.000 0.444 58 K N 0.583 120.872 120.400 -0.184 0.000 2.009 58 K HA -0.081 4.239 4.320 -0.000 0.000 0.210 58 K C 2.352 178.862 176.600 -0.151 0.000 1.049 58 K CA 1.223 57.428 56.287 -0.136 0.000 0.929 58 K CB -0.577 31.849 32.500 -0.123 0.000 0.714 58 K HN 0.127 nan 8.250 nan 0.000 0.440 59 V N 1.112 120.920 119.914 -0.176 0.000 2.295 59 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 59 V C 1.988 177.989 176.094 -0.155 0.000 1.049 59 V CA 1.736 63.922 62.300 -0.190 0.000 1.024 59 V CB -0.517 31.164 31.823 -0.237 0.000 0.648 59 V HN 0.296 nan 8.190 nan 0.000 0.447 60 F N 0.652 120.357 119.950 -0.409 0.000 2.161 60 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 60 F C 2.517 178.171 175.800 -0.244 0.000 1.089 60 F CA 1.639 59.421 58.000 -0.362 0.000 1.282 60 F CB 0.048 38.725 39.000 -0.538 0.000 1.010 60 F HN 0.185 nan 8.300 nan 0.000 0.485 61 T N 1.056 115.636 114.554 0.043 0.000 2.777 61 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 61 T C 1.939 176.514 174.700 -0.208 0.000 1.040 61 T CA 1.202 63.234 62.100 -0.114 0.000 1.141 61 T CB -0.384 68.540 68.868 0.093 0.000 0.868 61 T HN 0.205 nan 8.240 nan 0.000 0.444 62 L N 0.503 121.630 121.223 -0.160 0.000 2.093 62 L HA -0.020 4.319 4.340 -0.000 0.000 0.208 62 L C 2.414 179.312 176.870 0.047 0.000 1.085 62 L CA 0.617 55.361 54.840 -0.159 0.000 0.755 62 L CB -0.501 41.357 42.059 -0.336 0.000 0.904 62 L HN 0.220 nan 8.230 nan 0.000 0.435 63 L N 0.289 121.525 121.223 0.021 0.000 2.046 63 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 63 L C 2.600 179.499 176.870 0.048 0.000 1.077 63 L CA 2.025 56.909 54.840 0.075 0.000 0.747 63 L CB -0.693 41.371 42.059 0.008 0.000 0.896 63 L HN 0.142 nan 8.230 nan 0.000 0.432 64 A N -0.650 122.077 122.820 -0.155 0.000 1.933 64 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 64 A C 2.268 179.767 177.584 -0.141 0.000 1.175 64 A CA 1.849 53.701 52.037 -0.308 0.000 0.628 64 A CB -0.839 17.518 19.000 -1.071 0.000 0.814 64 A HN 0.503 nan 8.150 nan 0.000 0.444 65 L N -2.180 118.972 121.223 -0.118 0.000 2.083 65 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 65 L C 2.421 179.271 176.870 -0.033 0.000 1.083 65 L CA 1.133 55.933 54.840 -0.067 0.000 0.752 65 L CB -0.465 41.531 42.059 -0.104 0.000 0.899 65 L HN 0.379 nan 8.230 nan 0.000 0.433 66 F N -0.222 119.736 119.950 0.013 0.000 2.146 66 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 66 F C 2.729 178.549 175.800 0.033 0.000 1.096 66 F CA 1.489 59.513 58.000 0.039 0.000 1.275 66 F CB -0.418 38.604 39.000 0.035 0.000 1.008 66 F HN -0.039 nan 8.300 nan 0.000 0.480 67 S N 0.288 116.104 115.700 0.194 0.000 2.383 67 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 67 S C 2.153 176.814 174.600 0.100 0.000 1.026 67 S CA 1.144 59.416 58.200 0.120 0.000 0.981 67 S CB -0.456 62.791 63.200 0.079 0.000 0.818 67 S HN 0.281 nan 8.310 nan 0.000 0.472 68 I N 1.168 121.789 120.570 0.085 0.000 2.226 68 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 68 I C 2.334 178.527 176.117 0.126 0.000 1.100 68 I CA 0.720 62.080 61.300 0.101 0.000 1.374 68 I CB -0.384 37.678 38.000 0.103 0.000 1.057 68 I HN 0.246 nan 8.210 nan 0.000 0.413 69 L N 1.311 122.601 121.223 0.111 0.000 1.990 69 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 69 L C 2.337 179.308 176.870 0.168 0.000 1.072 69 L CA 2.068 56.971 54.840 0.104 0.000 0.755 69 L CB -0.493 41.595 42.059 0.048 0.000 0.889 69 L HN 0.120 nan 8.230 nan 0.000 0.432 70 I N -1.262 119.404 120.570 0.160 0.000 2.163 70 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 70 I C 2.532 178.723 176.117 0.124 0.000 1.081 70 I CA 1.674 63.066 61.300 0.153 0.000 1.353 70 I CB -0.406 37.656 38.000 0.102 0.000 1.054 70 I HN 0.445 nan 8.210 nan 0.000 0.407 71 M N 1.664 121.323 119.600 0.098 0.000 2.065 71 M HA -0.196 4.283 4.480 -0.000 0.000 0.259 71 M C 2.305 178.664 176.300 0.097 0.000 1.071 71 M CA 2.503 57.846 55.300 0.072 0.000 1.109 71 M CB -0.543 32.097 32.600 0.067 0.000 1.313 71 M HN 0.177 nan 8.290 nan 0.000 0.408 72 A N -0.374 122.531 122.820 0.142 0.000 1.902 72 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 72 A C 2.288 180.018 177.584 0.243 0.000 1.181 72 A CA 1.646 53.785 52.037 0.170 0.000 0.623 72 A CB -1.770 17.337 19.000 0.178 0.000 0.818 72 A HN 0.916 nan 8.150 nan 0.000 0.443 73 W N 0.626 121.950 121.300 0.041 0.000 2.354 73 W HA -0.195 4.465 4.660 -0.000 0.000 0.315 73 W C 1.722 178.293 176.519 0.086 0.000 1.206 73 W CA 1.554 58.928 57.345 0.047 0.000 1.290 73 W CB -0.166 29.299 29.460 0.008 0.000 1.152 73 W HN 0.313 nan 8.180 nan 0.000 0.489 74 I N 1.198 121.661 120.570 -0.177 0.000 2.226 74 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 74 I C 2.749 178.808 176.117 -0.096 0.000 1.100 74 I CA 1.661 62.784 61.300 -0.296 0.000 1.374 74 I CB -1.341 36.554 38.000 -0.174 0.000 1.057 74 I HN 0.083 nan 8.210 nan 0.000 0.413 75 G N 0.930 109.724 108.800 -0.010 0.000 2.421 75 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.216 75 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.216 75 G C 1.634 176.555 174.900 0.034 0.000 1.171 75 G CA 0.475 45.592 45.100 0.027 0.000 0.775 75 G HN 0.110 nan 8.290 nan 0.000 0.543 76 M N -0.809 118.833 119.600 0.069 0.000 2.229 76 M HA 0.042 4.522 4.480 -0.000 0.000 0.264 76 M C 2.148 178.459 176.300 0.019 0.000 1.063 76 M CA 0.342 55.696 55.300 0.090 0.000 1.114 76 M CB -1.105 31.617 32.600 0.203 0.000 1.387 76 M HN 0.571 nan 8.290 nan 0.000 0.420 77 W N 1.932 123.034 121.300 -0.330 0.000 2.363 77 W HA -0.198 4.462 4.660 -0.000 0.000 0.296 77 W C 2.184 178.544 176.519 -0.266 0.000 1.212 77 W CA 1.540 58.612 57.345 -0.455 0.000 1.260 77 W CB -0.174 28.737 29.460 -0.915 0.000 1.131 77 W HN 0.316 nan 8.180 nan 0.000 0.530 78 Q N -0.495 119.250 119.800 -0.093 0.000 2.123 78 Q HA -0.171 4.169 4.340 -0.000 0.000 0.199 78 Q C 2.116 177.922 176.000 -0.322 0.000 0.966 78 Q CA 1.880 57.550 55.803 -0.222 0.000 0.845 78 Q CB -0.479 28.246 28.738 -0.021 0.000 0.907 78 Q HN 0.213 nan 8.270 nan 0.000 0.439 79 V N 1.133 120.923 119.914 -0.208 0.000 2.358 79 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 79 V C 2.163 178.096 176.094 -0.269 0.000 1.047 79 V CA 1.480 63.658 62.300 -0.203 0.000 1.035 79 V CB -0.493 31.336 31.823 0.010 0.000 0.658 79 V HN 0.334 nan 8.190 nan 0.000 0.452 80 L N 0.680 121.774 121.223 -0.216 0.000 2.056 80 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 80 L C 2.692 179.377 176.870 -0.308 0.000 1.078 80 L CA 2.031 56.760 54.840 -0.185 0.000 0.749 80 L CB -1.136 40.846 42.059 -0.129 0.000 0.901 80 L HN 0.557 nan 8.230 nan 0.000 0.433 81 T N -4.755 109.483 114.554 -0.527 0.000 3.098 81 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 81 T C 1.232 175.678 174.700 -0.423 0.000 1.145 81 T CA 0.899 62.670 62.100 -0.549 0.000 1.092 81 T CB -0.150 68.172 68.868 -0.910 0.000 0.908 81 T HN 0.186 nan 8.240 nan 0.000 0.526 82 D N 0.066 120.172 120.400 -0.490 0.000 2.338 82 D HA 0.138 4.777 4.640 -0.000 0.000 0.224 82 D C 1.037 177.078 176.300 -0.431 0.000 0.967 82 D CA 0.731 54.389 54.000 -0.570 0.000 0.896 82 D CB 0.072 40.300 40.800 -0.953 0.000 1.028 82 D HN 0.486 nan 8.370 nan 0.000 0.493 83 Y N -0.339 119.906 120.300 -0.092 0.000 2.498 83 Y HA 0.281 4.831 4.550 -0.000 0.000 0.259 83 Y C 0.623 176.490 175.900 -0.056 0.000 1.086 83 Y CA -0.260 57.803 58.100 -0.061 0.000 1.287 83 Y CB 0.492 38.924 38.460 -0.047 0.000 1.146 83 Y HN -0.302 nan 8.280 nan 0.000 0.523 84 V N 2.470 122.407 119.914 0.039 0.000 2.277 84 V HA 0.228 4.348 4.120 -0.000 0.000 0.269 84 V C 0.657 176.735 176.094 -0.027 0.000 1.036 84 V CA -0.745 61.563 62.300 0.013 0.000 0.821 84 V CB 1.122 32.950 31.823 0.009 0.000 1.052 84 V HN 0.086 nan 8.190 nan 0.000 0.462 85 K N 3.497 123.889 120.400 -0.012 0.000 2.067 85 K HA 0.142 4.462 4.320 -0.000 0.000 0.203 85 K C -1.241 175.351 176.600 -0.013 0.000 1.048 85 K CA 0.354 56.628 56.287 -0.022 0.000 0.954 85 K CB -1.080 31.413 32.500 -0.012 0.000 0.737 85 K HN 0.462 nan 8.250 nan 0.000 0.444 86 P HA -0.070 nan 4.420 nan 0.000 0.258 86 P C 0.789 178.093 177.300 0.006 0.000 1.172 86 P CA 0.103 63.205 63.100 0.003 0.000 0.762 86 P CB 0.341 32.045 31.700 0.007 0.000 0.764 87 L N 5.402 126.630 121.223 0.009 0.000 1.970 87 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 87 L C 2.189 179.074 176.870 0.025 0.000 1.071 87 L CA 2.530 57.380 54.840 0.017 0.000 0.751 87 L CB -1.401 40.671 42.059 0.021 0.000 0.889 87 L HN 0.437 nan 8.230 nan 0.000 0.432 88 A N -0.681 122.152 122.820 0.022 0.000 1.892 88 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 88 A C 2.273 179.872 177.584 0.025 0.000 1.188 88 A CA 2.240 54.291 52.037 0.023 0.000 0.631 88 A CB -1.220 17.790 19.000 0.018 0.000 0.822 88 A HN 0.529 nan 8.150 nan 0.000 0.447 89 L N -0.418 120.818 121.223 0.021 0.000 2.083 89 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 89 L C 2.397 179.285 176.870 0.030 0.000 1.083 89 L CA 2.386 57.239 54.840 0.022 0.000 0.752 89 L CB -0.619 41.450 42.059 0.018 0.000 0.899 89 L HN 0.459 nan 8.230 nan 0.000 0.433 90 R N -0.934 119.583 120.500 0.029 0.000 2.073 90 R HA -0.060 4.279 4.340 -0.000 0.000 0.229 90 R C 2.291 178.633 176.300 0.071 0.000 1.120 90 R CA 1.391 57.512 56.100 0.035 0.000 0.967 90 R CB -0.231 30.072 30.300 0.005 0.000 0.862 90 R HN 0.423 nan 8.270 nan 0.000 0.436 91 L N 0.178 121.444 121.223 0.072 0.000 2.083 91 L HA -0.193 4.146 4.340 -0.000 0.000 0.209 91 L C 2.471 179.385 176.870 0.073 0.000 1.083 91 L CA 0.892 55.788 54.840 0.093 0.000 0.752 91 L CB -0.316 41.789 42.059 0.076 0.000 0.899 91 L HN 0.282 nan 8.230 nan 0.000 0.433 92 M N -0.534 119.096 119.600 0.050 0.000 2.132 92 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 92 M C 2.332 178.655 176.300 0.038 0.000 1.065 92 M CA 1.667 56.987 55.300 0.033 0.000 1.122 92 M CB -0.907 31.708 32.600 0.024 0.000 1.365 92 M HN 0.249 nan 8.290 nan 0.000 0.411 93 L N -0.457 120.798 121.223 0.054 0.000 2.141 93 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 93 L C 2.498 179.428 176.870 0.100 0.000 1.094 93 L CA 1.046 55.925 54.840 0.064 0.000 0.763 93 L CB -0.489 41.610 42.059 0.067 0.000 0.908 93 L HN 0.406 nan 8.230 nan 0.000 0.437 94 Q N -0.607 119.281 119.800 0.147 0.000 2.172 94 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 94 Q C 2.167 178.184 176.000 0.028 0.000 0.964 94 Q CA 0.984 56.929 55.803 0.237 0.000 0.855 94 Q CB -0.058 28.930 28.738 0.417 0.000 0.918 94 Q HN 0.328 nan 8.270 nan 0.000 0.444 95 L N 0.091 121.318 121.223 0.005 0.000 2.005 95 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 95 L C 2.098 178.918 176.870 -0.084 0.000 1.072 95 L CA 1.481 56.284 54.840 -0.061 0.000 0.744 95 L CB -0.571 41.470 42.059 -0.029 0.000 0.895 95 L HN -0.031 nan 8.230 nan 0.000 0.433 96 V N -0.014 119.875 119.914 -0.042 0.000 2.287 96 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 96 V C 2.529 178.576 176.094 -0.079 0.000 1.053 96 V CA 2.306 64.576 62.300 -0.050 0.000 1.027 96 V CB -0.527 31.285 31.823 -0.018 0.000 0.646 96 V HN 0.432 nan 8.190 nan 0.000 0.447 97 I N -0.522 120.021 120.570 -0.044 0.000 2.179 97 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 97 I C 2.402 178.422 176.117 -0.163 0.000 1.088 97 I CA 1.316 62.592 61.300 -0.041 0.000 1.357 97 I CB -0.443 37.629 38.000 0.121 0.000 1.051 97 I HN 0.146 nan 8.210 nan 0.000 0.409 98 V N 0.480 120.219 119.914 -0.290 0.000 2.295 98 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 98 V C 2.469 178.371 176.094 -0.319 0.000 1.049 98 V CA 1.617 63.637 62.300 -0.468 0.000 1.024 98 V CB -0.444 30.959 31.823 -0.699 0.000 0.648 98 V HN 0.232 nan 8.190 nan 0.000 0.447 99 V N 0.320 120.089 119.914 -0.243 0.000 2.287 99 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 99 V C 2.716 178.680 176.094 -0.217 0.000 1.053 99 V CA 2.196 64.382 62.300 -0.190 0.000 1.027 99 V CB -1.193 30.549 31.823 -0.135 0.000 0.646 99 V HN 0.578 nan 8.190 nan 0.000 0.447 100 A N -0.466 122.197 122.820 -0.261 0.000 1.902 100 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 100 A C 2.228 179.388 177.584 -0.706 0.000 1.181 100 A CA 1.898 53.690 52.037 -0.408 0.000 0.623 100 A CB -0.545 18.225 19.000 -0.383 0.000 0.818 100 A HN 0.505 nan 8.150 nan 0.000 0.443 101 L N -0.551 120.344 121.223 -0.547 0.000 2.046 101 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 101 L C 2.525 179.249 176.870 -0.244 0.000 1.077 101 L CA 1.108 55.683 54.840 -0.442 0.000 0.747 101 L CB -0.492 41.442 42.059 -0.209 0.000 0.896 101 L HN 0.261 nan 8.230 nan 0.000 0.432 102 V N -0.963 118.822 119.914 -0.215 0.000 2.427 102 V HA -0.227 3.892 4.120 -0.000 0.000 0.248 102 V C 2.406 178.452 176.094 -0.079 0.000 1.051 102 V CA 1.279 63.493 62.300 -0.143 0.000 1.048 102 V CB -0.194 31.545 31.823 -0.140 0.000 0.666 102 V HN 0.194 nan 8.190 nan 0.000 0.456 103 V N -0.908 118.953 119.914 -0.088 0.000 2.343 103 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 103 V C 2.325 178.531 176.094 0.188 0.000 1.051 103 V CA 1.919 64.229 62.300 0.018 0.000 1.036 103 V CB -0.757 31.052 31.823 -0.022 0.000 0.654 103 V HN 0.469 nan 8.190 nan 0.000 0.451 104 Y N 0.199 120.503 120.300 0.007 0.000 2.081 104 Y HA -0.219 4.331 4.550 -0.000 0.000 0.280 104 Y C 2.592 178.521 175.900 0.048 0.000 1.163 104 Y CA 1.286 59.411 58.100 0.041 0.000 1.135 104 Y CB -1.392 37.071 38.460 0.006 0.000 0.970 104 Y HN 0.099 nan 8.280 nan 0.000 0.498 105 V N 0.300 120.291 119.914 0.128 0.000 2.295 105 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 105 V C 2.434 178.617 176.094 0.149 0.000 1.049 105 V CA 1.856 64.147 62.300 -0.015 0.000 1.024 105 V CB -0.824 30.808 31.823 -0.318 0.000 0.648 105 V HN 0.311 nan 8.190 nan 0.000 0.447 106 I N -1.012 119.637 120.570 0.132 0.000 2.179 106 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 106 I C 2.480 178.732 176.117 0.226 0.000 1.088 106 I CA 2.118 63.515 61.300 0.161 0.000 1.357 106 I CB -0.511 37.533 38.000 0.074 0.000 1.051 106 I HN 0.349 nan 8.210 nan 0.000 0.409 107 Y N 1.959 122.319 120.300 0.101 0.000 2.274 107 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 107 Y C 2.361 178.305 175.900 0.074 0.000 1.145 107 Y CA 1.406 59.556 58.100 0.085 0.000 1.203 107 Y CB -0.725 37.783 38.460 0.081 0.000 0.984 107 Y HN 0.084 nan 8.280 nan 0.000 0.533 108 G N -0.872 107.970 108.800 0.070 0.000 2.422 108 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 108 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 108 G C 1.564 176.390 174.900 -0.124 0.000 1.146 108 G CA 0.844 45.900 45.100 -0.072 0.000 0.769 108 G HN 0.446 nan 8.290 nan 0.000 0.547 109 F N 0.386 120.292 119.950 -0.072 0.000 2.134 109 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 109 F C 2.871 178.621 175.800 -0.082 0.000 1.097 109 F CA 0.916 58.885 58.000 -0.051 0.000 1.264 109 F CB -0.267 38.722 39.000 -0.018 0.000 1.001 109 F HN -0.022 nan 8.300 nan 0.000 0.479 110 V N -0.921 119.036 119.914 0.071 0.000 2.407 110 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 110 V C 2.187 178.202 176.094 -0.131 0.000 1.055 110 V CA 1.391 63.674 62.300 -0.027 0.000 1.049 110 V CB -0.472 31.325 31.823 -0.044 0.000 0.662 110 V HN 0.143 nan 8.190 nan 0.000 0.455 111 V N 0.399 120.147 119.914 -0.276 0.000 2.358 111 V HA -0.172 3.947 4.120 -0.000 0.000 0.246 111 V C 2.455 178.453 176.094 -0.161 0.000 1.047 111 V CA 2.143 64.270 62.300 -0.288 0.000 1.035 111 V CB -0.061 31.502 31.823 -0.432 0.000 0.658 111 V HN 0.574 nan 8.190 nan 0.000 0.452 112 V N -2.934 116.896 119.914 -0.140 0.000 2.535 112 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 112 V C 2.503 178.560 176.094 -0.062 0.000 1.045 112 V CA 1.820 64.060 62.300 -0.101 0.000 1.058 112 V CB -1.549 30.198 31.823 -0.127 0.000 0.689 112 V HN 0.580 nan 8.190 nan 0.000 0.461 113 W N 1.010 122.290 121.300 -0.034 0.000 2.468 113 W HA 0.367 5.027 4.660 -0.000 0.000 0.262 113 W C 1.823 178.343 176.519 0.001 0.000 1.241 113 W CA 0.450 57.800 57.345 0.008 0.000 1.232 113 W CB -0.815 28.684 29.460 0.065 0.000 1.124 113 W HN 0.640 nan 8.180 nan 0.000 0.597 114 G N 0.213 109.004 108.800 -0.015 0.000 4.644 114 G HA2 0.435 4.395 3.960 -0.000 0.000 0.307 114 G HA3 0.435 4.395 3.960 -0.000 0.000 0.307 114 G C -0.588 174.308 174.900 -0.007 0.000 1.331 114 G CA 0.260 45.357 45.100 -0.006 0.000 1.059 114 G HN 0.264 nan 8.290 nan 0.000 0.590 115 V N 0.000 119.907 119.914 -0.012 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 115 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556