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_H 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 0.000 175.532 175.510 0.037 0.000 1.280 11 N CA 0.000 53.053 53.050 0.005 0.000 0.885 11 N CB 0.000 38.487 38.487 0.001 0.000 1.341 12 G N -0.287 108.533 108.800 0.034 0.000 2.440 12 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 12 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 12 G C 1.002 175.954 174.900 0.087 0.000 1.154 12 G CA 1.559 46.691 45.100 0.054 0.000 0.767 12 G HN 0.397 nan 8.290 nan 0.000 0.552 13 V N 0.222 120.179 119.914 0.072 0.000 2.427 13 V HA -0.165 3.955 4.120 0.000 0.000 0.248 13 V C 2.393 178.594 176.094 0.179 0.000 1.051 13 V CA 2.164 64.521 62.300 0.094 0.000 1.048 13 V CB -0.610 31.242 31.823 0.048 0.000 0.666 13 V HN 0.516 nan 8.190 nan 0.000 0.456 14 H N 0.654 119.748 119.070 0.040 0.000 2.326 14 H HA -0.128 4.428 4.556 0.000 0.000 0.301 14 H C 2.100 177.447 175.328 0.032 0.000 1.081 14 H CA 1.947 58.012 56.048 0.028 0.000 1.334 14 H CB -0.216 29.540 29.762 -0.010 0.000 1.385 14 H HN 0.370 nan 8.280 nan 0.000 0.504 15 D N -0.306 120.108 120.400 0.022 0.000 2.092 15 D HA -0.189 4.451 4.640 0.000 0.000 0.193 15 D C 2.110 178.413 176.300 0.004 0.000 0.994 15 D CA 1.122 55.089 54.000 -0.055 0.000 0.828 15 D CB -0.811 39.960 40.800 -0.048 0.000 0.963 15 D HN 0.350 nan 8.370 nan 0.000 0.450 16 F N 1.274 121.199 119.950 -0.042 0.000 2.115 16 F HA -0.217 4.310 4.527 0.000 0.000 0.300 16 F C 2.198 177.980 175.800 -0.031 0.000 1.092 16 F CA 1.349 59.336 58.000 -0.022 0.000 1.245 16 F CB -0.150 38.849 39.000 -0.002 0.000 0.995 16 F HN -0.077 nan 8.300 nan 0.000 0.481 17 I N -0.408 120.231 120.570 0.116 0.000 2.233 17 I HA -0.297 3.873 4.170 0.000 0.000 0.243 17 I C 2.345 178.405 176.117 -0.094 0.000 1.093 17 I CA 1.055 62.368 61.300 0.022 0.000 1.380 17 I CB -0.563 37.481 38.000 0.073 0.000 1.067 17 I HN 0.154 nan 8.210 nan 0.000 0.413 18 L N 0.102 121.238 121.223 -0.145 0.000 2.042 18 L HA -0.214 4.127 4.340 0.000 0.000 0.210 18 L C 2.622 179.427 176.870 -0.108 0.000 1.076 18 L CA 1.098 55.849 54.840 -0.149 0.000 0.749 18 L CB -0.658 41.271 42.059 -0.216 0.000 0.893 18 L HN 0.105 nan 8.230 nan 0.000 0.432 19 V N -0.185 119.650 119.914 -0.131 0.000 2.343 19 V HA -0.286 3.834 4.120 0.000 0.000 0.247 19 V C 2.586 178.599 176.094 -0.134 0.000 1.051 19 V CA 1.806 64.034 62.300 -0.122 0.000 1.036 19 V CB -0.537 31.198 31.823 -0.148 0.000 0.654 19 V HN 0.393 nan 8.190 nan 0.000 0.451 20 R N -0.378 120.003 120.500 -0.199 0.000 2.119 20 R HA 0.071 4.412 4.340 0.000 0.000 0.222 20 R C 2.372 178.624 176.300 -0.079 0.000 1.088 20 R CA 1.176 57.175 56.100 -0.168 0.000 0.984 20 R CB -0.528 29.624 30.300 -0.247 0.000 0.884 20 R HN 0.526 nan 8.270 nan 0.000 0.447 21 A N 0.499 123.280 122.820 -0.065 0.000 1.858 21 A HA -0.196 4.124 4.320 0.000 0.000 0.216 21 A C 2.199 179.780 177.584 -0.006 0.000 1.190 21 A CA 2.168 54.189 52.037 -0.028 0.000 0.617 21 A CB -1.139 17.843 19.000 -0.029 0.000 0.827 21 A HN 0.481 nan 8.150 nan 0.000 0.443 22 T N -2.204 112.346 114.554 -0.007 0.000 2.915 22 T HA 0.137 4.487 4.350 0.000 0.000 0.269 22 T C 1.882 176.602 174.700 0.033 0.000 1.071 22 T CA 1.490 63.604 62.100 0.023 0.000 1.132 22 T CB -0.493 68.392 68.868 0.029 0.000 0.878 22 T HN 0.566 nan 8.240 nan 0.000 0.479 23 A N 1.627 124.452 122.820 0.009 0.000 1.933 23 A HA 0.129 4.450 4.320 0.000 0.000 0.218 23 A C 2.363 179.972 177.584 0.040 0.000 1.175 23 A CA 1.273 53.320 52.037 0.017 0.000 0.628 23 A CB -0.772 18.217 19.000 -0.018 0.000 0.814 23 A HN 0.607 nan 8.150 nan 0.000 0.444 24 I N -0.618 119.973 120.570 0.035 0.000 2.286 24 I HA -0.175 3.995 4.170 0.000 0.000 0.245 24 I C 2.302 178.478 176.117 0.097 0.000 1.104 24 I CA 0.903 62.237 61.300 0.056 0.000 1.397 24 I CB -0.337 37.686 38.000 0.040 0.000 1.072 24 I HN 0.139 nan 8.210 nan 0.000 0.417 25 V N 1.227 121.201 119.914 0.099 0.000 2.295 25 V HA -0.260 3.861 4.120 0.000 0.000 0.246 25 V C 2.367 178.591 176.094 0.217 0.000 1.049 25 V CA 1.699 64.094 62.300 0.159 0.000 1.024 25 V CB -0.486 31.408 31.823 0.120 0.000 0.648 25 V HN 0.371 nan 8.190 nan 0.000 0.447 26 L N -0.426 120.888 121.223 0.152 0.000 2.201 26 L HA -0.128 4.212 4.340 0.000 0.000 0.212 26 L C 2.543 179.519 176.870 0.176 0.000 1.105 26 L CA 1.472 56.410 54.840 0.163 0.000 0.775 26 L CB -0.845 41.281 42.059 0.112 0.000 0.913 26 L HN 0.360 nan 8.230 nan 0.000 0.440 27 T N 0.195 114.834 114.554 0.142 0.000 2.821 27 T HA -0.094 4.256 4.350 0.000 0.000 0.267 27 T C 1.966 176.756 174.700 0.151 0.000 1.046 27 T CA 1.053 63.227 62.100 0.123 0.000 1.139 27 T CB -0.092 68.833 68.868 0.094 0.000 0.871 27 T HN 0.205 nan 8.240 nan 0.000 0.454 28 L N -0.452 120.896 121.223 0.209 0.000 2.109 28 L HA -0.029 4.311 4.340 0.000 0.000 0.207 28 L C 2.359 179.388 176.870 0.265 0.000 1.086 28 L CA 1.315 56.327 54.840 0.288 0.000 0.760 28 L CB -0.541 41.749 42.059 0.385 0.000 0.910 28 L HN 0.260 nan 8.230 nan 0.000 0.437 29 Y N 0.787 121.073 120.300 -0.023 0.000 2.242 29 Y HA -0.198 4.353 4.550 0.000 0.000 0.291 29 Y C 2.357 178.171 175.900 -0.143 0.000 1.137 29 Y CA 1.339 59.127 58.100 -0.519 0.000 1.181 29 Y CB -0.083 38.074 38.460 -0.505 0.000 0.989 29 Y HN 0.010 nan 8.280 nan 0.000 0.527 30 I N -0.385 120.184 120.570 -0.002 0.000 2.252 30 I HA -0.305 3.866 4.170 0.000 0.000 0.245 30 I C 2.212 178.322 176.117 -0.013 0.000 1.102 30 I CA 1.313 62.601 61.300 -0.021 0.000 1.385 30 I CB -0.341 37.698 38.000 0.065 0.000 1.064 30 I HN 0.224 nan 8.210 nan 0.000 0.414 31 I N -0.181 120.418 120.570 0.049 0.000 2.286 31 I HA -0.339 3.831 4.170 0.000 0.000 0.248 31 I C 2.622 178.792 176.117 0.089 0.000 1.115 31 I CA 1.574 62.920 61.300 0.077 0.000 1.392 31 I CB -0.432 37.640 38.000 0.120 0.000 1.065 31 I HN 0.247 nan 8.210 nan 0.000 0.418 32 Y N 1.237 121.509 120.300 -0.046 0.000 2.163 32 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 32 Y C 2.592 178.461 175.900 -0.052 0.000 1.136 32 Y CA 1.644 59.732 58.100 -0.020 0.000 1.147 32 Y CB -0.044 38.376 38.460 -0.067 0.000 0.987 32 Y HN -0.017 nan 8.280 nan 0.000 0.509 33 M N -0.935 118.538 119.600 -0.211 0.000 2.175 33 M HA -0.147 4.333 4.480 0.000 0.000 0.264 33 M C 2.155 178.511 176.300 0.094 0.000 1.063 33 M CA 1.034 56.252 55.300 -0.137 0.000 1.119 33 M CB -1.200 31.297 32.600 -0.172 0.000 1.377 33 M HN 0.235 nan 8.290 nan 0.000 0.415 34 V N 0.341 120.283 119.914 0.046 0.000 2.358 34 V HA -0.155 3.966 4.120 0.000 0.000 0.246 34 V C 2.654 178.770 176.094 0.037 0.000 1.047 34 V CA 1.970 64.317 62.300 0.078 0.000 1.035 34 V CB -1.569 30.270 31.823 0.026 0.000 0.658 34 V HN 0.544 nan 8.190 nan 0.000 0.452 35 G N -0.354 108.432 108.800 -0.023 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 1.543 176.373 174.900 -0.116 0.000 1.180 35 G CA 1.325 46.391 45.100 -0.057 0.000 0.774 35 G HN 0.505 nan 8.290 nan 0.000 0.562 36 F N 0.824 120.545 119.950 -0.381 0.000 2.046 36 F HA 0.016 4.543 4.527 0.000 0.000 0.297 36 F C 2.367 177.923 175.800 -0.408 0.000 1.123 36 F CA 1.438 59.088 58.000 -0.583 0.000 1.199 36 F CB -0.531 37.729 39.000 -1.234 0.000 0.972 36 F HN 0.099 nan 8.300 nan 0.000 0.474 37 F N 0.849 120.534 119.950 -0.442 0.000 2.154 37 F HA -0.173 4.354 4.527 0.000 0.000 0.301 37 F C 2.509 178.105 175.800 -0.341 0.000 1.087 37 F CA 1.601 59.357 58.000 -0.406 0.000 1.274 37 F CB -1.146 37.796 39.000 -0.098 0.000 1.009 37 F HN 0.114 nan 8.300 nan 0.000 0.485 38 A N -1.080 121.701 122.820 -0.064 0.000 2.238 38 A HA 0.125 4.445 4.320 0.000 0.000 0.208 38 A C 0.766 178.273 177.584 -0.128 0.000 1.177 38 A CA 1.113 53.108 52.037 -0.071 0.000 0.804 38 A CB -0.929 18.050 19.000 -0.036 0.000 0.823 38 A HN 0.262 nan 8.150 nan 0.000 0.482 39 T N -3.366 111.052 114.554 -0.226 0.000 3.631 39 T HA 0.452 4.802 4.350 0.000 0.000 0.256 39 T C 0.020 174.537 174.700 -0.306 0.000 1.187 39 T CA 0.336 62.312 62.100 -0.208 0.000 1.667 39 T CB -0.132 68.648 68.868 -0.147 0.000 0.804 39 T HN 0.590 nan 8.240 nan 0.000 0.639 40 S N -0.594 114.912 115.700 -0.323 0.000 2.583 40 S HA 0.563 5.033 4.470 0.000 0.000 0.264 40 S C 1.452 175.929 174.600 -0.205 0.000 1.008 40 S CA 0.345 58.334 58.200 -0.352 0.000 1.435 40 S CB -0.270 62.482 63.200 -0.746 0.000 1.236 40 S HN 1.765 nan 8.310 nan 0.000 0.669 41 G N 2.705 111.412 108.800 -0.156 0.000 2.581 41 G HA2 -0.271 3.689 3.960 0.000 0.000 0.291 41 G HA3 -0.271 3.689 3.960 0.000 0.000 0.291 41 G C -0.448 174.408 174.900 -0.074 0.000 1.277 41 G CA 0.223 45.268 45.100 -0.092 0.000 0.959 41 G HN 0.562 nan 8.290 nan 0.000 0.554 42 E N 0.047 120.222 120.200 -0.041 0.000 2.868 42 E HA 0.002 4.352 4.350 0.000 0.000 0.246 42 E C 0.393 176.988 176.600 -0.008 0.000 0.962 42 E CA 0.333 56.722 56.400 -0.018 0.000 0.955 42 E CB 0.356 30.055 29.700 -0.003 0.000 0.903 42 E HN 0.373 nan 8.360 nan 0.000 0.524 43 L N 4.343 125.567 121.223 0.001 0.000 2.423 43 L HA 0.020 4.360 4.340 0.000 0.000 0.249 43 L C 0.906 177.822 176.870 0.076 0.000 1.276 43 L CA 0.292 55.156 54.840 0.039 0.000 1.199 43 L CB 0.186 42.257 42.059 0.021 0.000 1.407 43 L HN 0.334 nan 8.230 nan 0.000 0.410 44 T N -0.632 113.983 114.554 0.101 0.000 2.898 44 T HA -0.074 4.276 4.350 0.000 0.000 0.301 44 T C 1.244 176.072 174.700 0.214 0.000 1.049 44 T CA 0.101 62.282 62.100 0.135 0.000 1.095 44 T CB 0.480 69.419 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 2.269 178.303 175.900 0.224 0.000 1.164 45 Y CA 2.412 60.610 58.100 0.163 0.000 1.229 45 Y CB -0.081 38.440 38.460 0.102 0.000 0.977 45 Y HN 0.921 nan 8.280 nan 0.000 0.538 46 E N -0.253 120.007 120.200 0.099 0.000 2.028 46 E HA -0.159 4.191 4.350 0.000 0.000 0.190 46 E C 2.229 178.848 176.600 0.033 0.000 0.984 46 E CA 1.780 58.186 56.400 0.009 0.000 0.800 46 E CB -0.213 29.542 29.700 0.091 0.000 0.758 46 E HN 0.413 nan 8.360 nan 0.000 0.448 47 V N -0.550 119.435 119.914 0.120 0.000 2.626 47 V HA -0.168 3.952 4.120 0.000 0.000 0.252 47 V C 2.144 178.391 176.094 0.254 0.000 1.067 47 V CA 1.590 63.989 62.300 0.165 0.000 1.081 47 V CB -1.192 30.734 31.823 0.171 0.000 0.686 47 V HN 0.481 nan 8.190 nan 0.000 0.468 48 W N 0.591 121.941 121.300 0.083 0.000 2.379 48 W HA -0.094 4.566 4.660 0.000 0.000 0.307 48 W C 2.329 178.925 176.519 0.129 0.000 1.200 48 W CA 1.853 59.289 57.345 0.152 0.000 1.297 48 W CB 0.002 29.530 29.460 0.113 0.000 1.140 48 W HN 0.319 nan 8.180 nan 0.000 0.507 49 I N 1.027 121.582 120.570 -0.025 0.000 2.546 49 I HA -0.113 4.057 4.170 0.000 0.000 0.255 49 I C 2.418 178.474 176.117 -0.102 0.000 1.163 49 I CA 1.507 62.715 61.300 -0.152 0.000 1.457 49 I CB -0.715 37.090 38.000 -0.325 0.000 1.092 49 I HN -0.020 nan 8.210 nan 0.000 0.434 50 G N 0.304 109.069 108.800 -0.058 0.000 2.403 50 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 50 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 50 G C 1.480 176.335 174.900 -0.075 0.000 1.154 50 G CA 0.362 45.438 45.100 -0.040 0.000 0.784 50 G HN 0.416 nan 8.290 nan 0.000 0.538 51 F N 0.763 120.529 119.950 -0.306 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 58.373 58.000 -0.571 0.000 1.275 51 F CB -0.110 38.213 39.000 -1.129 0.000 1.008 51 F HN 0.097 nan 8.300 nan 0.000 0.480 52 F N -0.215 119.377 119.950 -0.598 0.000 2.797 52 F HA 0.259 4.786 4.527 0.000 0.000 0.302 52 F C 2.119 177.703 175.800 -0.360 0.000 1.130 52 F CA 0.557 58.211 58.000 -0.578 0.000 1.387 52 F CB -0.562 38.111 39.000 -0.544 0.000 1.107 52 F HN 0.068 nan 8.300 nan 0.000 0.577 53 A N -1.226 121.501 122.820 -0.155 0.000 2.147 53 A HA 0.051 4.371 4.320 0.000 0.000 0.211 53 A C 1.426 178.939 177.584 -0.117 0.000 1.160 53 A CA 0.190 52.166 52.037 -0.102 0.000 0.781 53 A CB -0.398 18.560 19.000 -0.070 0.000 0.842 53 A HN 0.127 nan 8.150 nan 0.000 0.475 54 S N -0.104 115.487 115.700 -0.182 0.000 2.549 54 S HA 0.362 4.832 4.470 0.000 0.000 0.286 54 S C 1.423 175.960 174.600 -0.104 0.000 1.314 54 S CA 0.119 58.239 58.200 -0.133 0.000 1.062 54 S CB 0.952 64.057 63.200 -0.158 0.000 0.865 54 S HN 0.745 nan 8.310 nan 0.000 0.498 55 A N 5.132 127.927 122.820 -0.042 0.000 1.972 55 A HA -0.021 4.299 4.320 0.000 0.000 0.219 55 A C 1.743 179.308 177.584 -0.031 0.000 1.169 55 A CA 1.406 53.422 52.037 -0.035 0.000 0.635 55 A CB -0.830 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 1.115 120.982 119.950 -0.138 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 2.188 60.098 58.000 -0.150 0.000 1.275 56 F CB -0.388 38.540 39.000 -0.119 0.000 1.008 56 F HN 0.206 nan 8.300 nan 0.000 0.480 57 T N 0.278 114.764 114.554 -0.113 0.000 2.777 57 T HA -0.153 4.197 4.350 0.000 0.000 0.266 57 T C 1.944 176.516 174.700 -0.212 0.000 1.040 57 T CA 1.437 63.359 62.100 -0.297 0.000 1.141 57 T CB -0.182 68.186 68.868 -0.833 0.000 0.868 57 T HN 0.185 nan 8.240 nan 0.000 0.444 58 K N 0.583 120.872 120.400 -0.185 0.000 2.009 58 K HA -0.081 4.239 4.320 0.000 0.000 0.210 58 K C 2.352 178.861 176.600 -0.152 0.000 1.049 58 K CA 1.221 57.426 56.287 -0.137 0.000 0.929 58 K CB -0.576 31.851 32.500 -0.123 0.000 0.714 58 K HN 0.127 nan 8.250 nan 0.000 0.440 59 V N 1.104 120.912 119.914 -0.176 0.000 2.295 59 V HA -0.249 3.872 4.120 0.000 0.000 0.246 59 V C 1.988 177.988 176.094 -0.155 0.000 1.049 59 V CA 1.737 63.923 62.300 -0.190 0.000 1.024 59 V CB -0.515 31.165 31.823 -0.238 0.000 0.648 59 V HN 0.295 nan 8.190 nan 0.000 0.447 60 F N 0.645 120.349 119.950 -0.409 0.000 2.161 60 F HA -0.251 4.276 4.527 0.000 0.000 0.300 60 F C 2.516 178.169 175.800 -0.245 0.000 1.089 60 F CA 1.630 59.411 58.000 -0.364 0.000 1.282 60 F CB 0.050 38.727 39.000 -0.538 0.000 1.010 60 F HN 0.185 nan 8.300 nan 0.000 0.485 61 T N 1.056 115.635 114.554 0.041 0.000 2.737 61 T HA -0.148 4.202 4.350 0.000 0.000 0.265 61 T C 1.940 176.515 174.700 -0.209 0.000 1.038 61 T CA 1.207 63.239 62.100 -0.114 0.000 1.144 61 T CB -0.387 68.536 68.868 0.092 0.000 0.866 61 T HN 0.204 nan 8.240 nan 0.000 0.434 62 L N 0.504 121.630 121.223 -0.160 0.000 2.093 62 L HA -0.021 4.319 4.340 0.000 0.000 0.208 62 L C 2.416 179.314 176.870 0.047 0.000 1.085 62 L CA 0.620 55.365 54.840 -0.159 0.000 0.755 62 L CB -0.503 41.355 42.059 -0.336 0.000 0.904 62 L HN 0.220 nan 8.230 nan 0.000 0.435 63 L N 0.288 121.523 121.223 0.020 0.000 2.046 63 L HA -0.158 4.182 4.340 0.000 0.000 0.208 63 L C 2.602 179.500 176.870 0.047 0.000 1.077 63 L CA 2.026 56.910 54.840 0.073 0.000 0.747 63 L CB -0.694 41.368 42.059 0.006 0.000 0.896 63 L HN 0.143 nan 8.230 nan 0.000 0.432 64 A N -0.639 122.087 122.820 -0.157 0.000 1.933 64 A HA -0.145 4.175 4.320 0.000 0.000 0.218 64 A C 2.269 179.768 177.584 -0.142 0.000 1.175 64 A CA 1.860 53.711 52.037 -0.310 0.000 0.628 64 A CB -0.846 17.511 19.000 -1.072 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 -0.119 0.000 2.083 65 L HA -0.152 4.189 4.340 0.000 0.000 0.209 65 L C 2.423 179.274 176.870 -0.032 0.000 1.083 65 L CA 1.135 55.935 54.840 -0.066 0.000 0.752 65 L CB -0.466 41.531 42.059 -0.103 0.000 0.899 65 L HN 0.379 nan 8.230 nan 0.000 0.433 66 F N -0.219 119.739 119.950 0.014 0.000 2.146 66 F HA -0.196 4.331 4.527 0.000 0.000 0.298 66 F C 2.731 178.551 175.800 0.034 0.000 1.096 66 F CA 1.495 59.520 58.000 0.041 0.000 1.275 66 F CB -0.422 38.600 39.000 0.036 0.000 1.008 66 F HN -0.040 nan 8.300 nan 0.000 0.480 67 S N 0.288 116.104 115.700 0.193 0.000 2.383 67 S HA -0.143 4.327 4.470 0.000 0.000 0.227 67 S C 2.154 176.814 174.600 0.100 0.000 1.026 67 S CA 1.148 59.419 58.200 0.118 0.000 0.981 67 S CB -0.457 62.788 63.200 0.075 0.000 0.818 67 S HN 0.281 nan 8.310 nan 0.000 0.472 68 I N 1.159 121.780 120.570 0.086 0.000 2.226 68 I HA -0.177 3.993 4.170 0.000 0.000 0.245 68 I C 2.333 178.528 176.117 0.130 0.000 1.100 68 I CA 0.719 62.081 61.300 0.103 0.000 1.374 68 I CB -0.381 37.681 38.000 0.105 0.000 1.057 68 I HN 0.247 nan 8.210 nan 0.000 0.413 69 L N 1.312 122.605 121.223 0.115 0.000 1.990 69 L HA -0.239 4.101 4.340 0.000 0.000 0.213 69 L C 2.336 179.313 176.870 0.177 0.000 1.072 69 L CA 2.067 56.973 54.840 0.111 0.000 0.755 69 L CB -0.492 41.600 42.059 0.056 0.000 0.889 69 L HN 0.120 nan 8.230 nan 0.000 0.432 70 I N -1.259 119.412 120.570 0.169 0.000 2.163 70 I HA -0.295 3.875 4.170 0.000 0.000 0.240 70 I C 2.531 178.730 176.117 0.135 0.000 1.081 70 I CA 1.672 63.072 61.300 0.167 0.000 1.353 70 I CB -0.406 37.661 38.000 0.112 0.000 1.054 70 I HN 0.445 nan 8.210 nan 0.000 0.407 71 M N 1.666 121.327 119.600 0.103 0.000 2.065 71 M HA -0.195 4.285 4.480 0.000 0.000 0.259 71 M C 2.306 178.668 176.300 0.103 0.000 1.069 71 M CA 2.499 57.844 55.300 0.075 0.000 1.110 71 M CB -0.543 32.098 32.600 0.067 0.000 1.328 71 M HN 0.177 nan 8.290 nan 0.000 0.405 72 A N -0.371 122.538 122.820 0.148 0.000 1.902 72 A HA -0.206 4.114 4.320 0.000 0.000 0.217 72 A C 2.288 180.024 177.584 0.252 0.000 1.181 72 A CA 1.646 53.789 52.037 0.176 0.000 0.623 72 A CB -1.771 17.339 19.000 0.184 0.000 0.818 72 A HN 0.915 nan 8.150 nan 0.000 0.443 73 W N 0.625 121.957 121.300 0.052 0.000 2.354 73 W HA -0.195 4.465 4.660 0.000 0.000 0.315 73 W C 1.724 178.304 176.519 0.103 0.000 1.206 73 W CA 1.556 58.937 57.345 0.061 0.000 1.290 73 W CB -0.167 29.310 29.460 0.027 0.000 1.152 73 W HN 0.312 nan 8.180 nan 0.000 0.489 74 I N 1.198 121.673 120.570 -0.157 0.000 2.226 74 I HA -0.236 3.934 4.170 0.000 0.000 0.245 74 I C 2.749 178.816 176.117 -0.082 0.000 1.100 74 I CA 1.659 62.794 61.300 -0.275 0.000 1.374 74 I CB -1.342 36.567 38.000 -0.152 0.000 1.057 74 I HN 0.083 nan 8.210 nan 0.000 0.413 75 G N 0.932 109.732 108.800 -0.000 0.000 2.421 75 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 75 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 75 G C 1.633 176.558 174.900 0.041 0.000 1.171 75 G CA 0.480 45.600 45.100 0.034 0.000 0.775 75 G HN 0.111 nan 8.290 nan 0.000 0.543 76 M N -0.815 118.830 119.600 0.076 0.000 2.229 76 M HA 0.044 4.524 4.480 0.000 0.000 0.264 76 M C 2.146 178.461 176.300 0.027 0.000 1.063 76 M CA 0.333 55.690 55.300 0.096 0.000 1.114 76 M CB -1.104 31.622 32.600 0.210 0.000 1.387 76 M HN 0.570 nan 8.290 nan 0.000 0.420 77 W N 1.935 123.043 121.300 -0.321 0.000 2.363 77 W HA -0.199 4.461 4.660 0.000 0.000 0.296 77 W C 2.186 178.550 176.519 -0.258 0.000 1.212 77 W CA 1.551 58.629 57.345 -0.445 0.000 1.260 77 W CB -0.176 28.745 29.460 -0.899 0.000 1.131 77 W HN 0.317 nan 8.180 nan 0.000 0.530 78 Q N -0.502 119.248 119.800 -0.084 0.000 2.123 78 Q HA -0.171 4.169 4.340 0.000 0.000 0.199 78 Q C 2.116 177.926 176.000 -0.317 0.000 0.966 78 Q CA 1.883 57.557 55.803 -0.215 0.000 0.845 78 Q CB -0.484 28.245 28.738 -0.015 0.000 0.907 78 Q HN 0.212 nan 8.270 nan 0.000 0.439 79 V N 1.139 120.931 119.914 -0.202 0.000 2.358 79 V HA -0.243 3.877 4.120 0.000 0.000 0.246 79 V C 2.164 178.098 176.094 -0.265 0.000 1.047 79 V CA 1.484 63.665 62.300 -0.199 0.000 1.035 79 V CB -0.495 31.336 31.823 0.014 0.000 0.658 79 V HN 0.334 nan 8.190 nan 0.000 0.452 80 L N 0.676 121.772 121.223 -0.211 0.000 2.056 80 L HA -0.145 4.195 4.340 0.000 0.000 0.207 80 L C 2.689 179.377 176.870 -0.305 0.000 1.078 80 L CA 2.028 56.760 54.840 -0.181 0.000 0.749 80 L CB -1.134 40.851 42.059 -0.124 0.000 0.901 80 L HN 0.556 nan 8.230 nan 0.000 0.433 81 T N -4.755 109.486 114.554 -0.522 0.000 3.098 81 T HA -0.102 4.248 4.350 0.000 0.000 0.266 81 T C 1.231 175.679 174.700 -0.420 0.000 1.145 81 T CA 0.890 62.663 62.100 -0.545 0.000 1.092 81 T CB -0.149 68.176 68.868 -0.905 0.000 0.908 81 T HN 0.186 nan 8.240 nan 0.000 0.526 82 D N 0.071 120.178 120.400 -0.487 0.000 2.338 82 D HA 0.137 4.777 4.640 0.000 0.000 0.224 82 D C 1.037 177.080 176.300 -0.429 0.000 0.967 82 D CA 0.732 54.391 54.000 -0.568 0.000 0.896 82 D CB 0.072 40.301 40.800 -0.951 0.000 1.028 82 D HN 0.486 nan 8.370 nan 0.000 0.493 83 Y N -0.338 119.908 120.300 -0.090 0.000 2.498 83 Y HA 0.281 4.832 4.550 0.000 0.000 0.259 83 Y C 0.624 176.491 175.900 -0.054 0.000 1.086 83 Y CA -0.259 57.805 58.100 -0.060 0.000 1.287 83 Y CB 0.493 38.926 38.460 -0.045 0.000 1.146 83 Y HN -0.302 nan 8.280 nan 0.000 0.523 84 V N 2.462 122.401 119.914 0.041 0.000 2.277 84 V HA 0.229 4.349 4.120 0.000 0.000 0.269 84 V C 0.655 176.734 176.094 -0.025 0.000 1.036 84 V CA -0.745 61.564 62.300 0.015 0.000 0.821 84 V CB 1.130 32.960 31.823 0.011 0.000 1.052 84 V HN 0.085 nan 8.190 nan 0.000 0.462 85 K N 3.503 123.897 120.400 -0.011 0.000 2.067 85 K HA 0.143 4.463 4.320 0.000 0.000 0.203 85 K C -1.242 175.350 176.600 -0.012 0.000 1.048 85 K CA 0.354 56.628 56.287 -0.021 0.000 0.954 85 K CB -1.078 31.415 32.500 -0.011 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 0.007 0.000 1.172 86 P CA 0.104 63.207 63.100 0.005 0.000 0.762 86 P CB 0.341 32.046 31.700 0.009 0.000 0.764 87 L N 5.405 126.634 121.223 0.010 0.000 1.970 87 L HA -0.222 4.118 4.340 0.000 0.000 0.212 87 L C 2.190 179.075 176.870 0.026 0.000 1.071 87 L CA 2.529 57.380 54.840 0.018 0.000 0.751 87 L CB -1.400 40.672 42.059 0.022 0.000 0.889 87 L HN 0.437 nan 8.230 nan 0.000 0.432 88 A N -0.676 122.158 122.820 0.023 0.000 1.892 88 A HA -0.264 4.056 4.320 0.000 0.000 0.218 88 A C 2.274 179.874 177.584 0.027 0.000 1.188 88 A CA 2.244 54.296 52.037 0.025 0.000 0.631 88 A CB -1.224 17.788 19.000 0.019 0.000 0.822 88 A HN 0.530 nan 8.150 nan 0.000 0.447 89 L N -0.413 120.823 121.223 0.023 0.000 2.083 89 L HA -0.104 4.236 4.340 0.000 0.000 0.209 89 L C 2.398 179.287 176.870 0.032 0.000 1.083 89 L CA 2.388 57.242 54.840 0.024 0.000 0.752 89 L CB -0.621 41.450 42.059 0.019 0.000 0.899 89 L HN 0.460 nan 8.230 nan 0.000 0.433 90 R N -0.928 119.591 120.500 0.031 0.000 2.073 90 R HA -0.064 4.276 4.340 0.000 0.000 0.229 90 R C 2.292 178.637 176.300 0.075 0.000 1.120 90 R CA 1.412 57.535 56.100 0.038 0.000 0.967 90 R CB -0.236 30.069 30.300 0.008 0.000 0.862 90 R HN 0.423 nan 8.270 nan 0.000 0.436 91 L N 0.179 121.447 121.223 0.075 0.000 2.083 91 L HA -0.195 4.145 4.340 0.000 0.000 0.209 91 L C 2.478 179.393 176.870 0.076 0.000 1.083 91 L CA 0.896 55.794 54.840 0.096 0.000 0.752 91 L CB -0.318 41.788 42.059 0.078 0.000 0.899 91 L HN 0.282 nan 8.230 nan 0.000 0.433 92 M N -0.531 119.101 119.600 0.052 0.000 2.132 92 M HA -0.159 4.321 4.480 0.000 0.000 0.263 92 M C 2.334 178.658 176.300 0.041 0.000 1.065 92 M CA 1.672 56.993 55.300 0.036 0.000 1.122 92 M CB -0.911 31.704 32.600 0.026 0.000 1.365 92 M HN 0.249 nan 8.290 nan 0.000 0.411 93 L N -0.454 120.803 121.223 0.057 0.000 2.141 93 L HA -0.215 4.125 4.340 0.000 0.000 0.209 93 L C 2.502 179.434 176.870 0.104 0.000 1.094 93 L CA 1.050 55.931 54.840 0.068 0.000 0.763 93 L CB -0.492 41.609 42.059 0.070 0.000 0.908 93 L HN 0.406 nan 8.230 nan 0.000 0.437 94 Q N -0.605 119.285 119.800 0.151 0.000 2.172 94 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 94 Q C 2.168 178.188 176.000 0.034 0.000 0.964 94 Q CA 0.991 56.939 55.803 0.242 0.000 0.855 94 Q CB -0.061 28.931 28.738 0.424 0.000 0.918 94 Q HN 0.328 nan 8.270 nan 0.000 0.444 95 L N 0.089 121.318 121.223 0.010 0.000 2.005 95 L HA -0.146 4.194 4.340 0.000 0.000 0.207 95 L C 2.099 178.921 176.870 -0.080 0.000 1.072 95 L CA 1.479 56.284 54.840 -0.057 0.000 0.744 95 L CB -0.568 41.475 42.059 -0.026 0.000 0.895 95 L HN -0.031 nan 8.230 nan 0.000 0.433 96 V N -0.021 119.869 119.914 -0.039 0.000 2.287 96 V HA -0.335 3.785 4.120 0.000 0.000 0.248 96 V C 2.528 178.577 176.094 -0.075 0.000 1.053 96 V CA 2.302 64.573 62.300 -0.047 0.000 1.027 96 V CB -0.523 31.291 31.823 -0.015 0.000 0.646 96 V HN 0.431 nan 8.190 nan 0.000 0.447 97 I N -0.533 120.013 120.570 -0.040 0.000 2.179 97 I HA -0.209 3.961 4.170 0.000 0.000 0.242 97 I C 2.402 178.425 176.117 -0.157 0.000 1.088 97 I CA 1.308 62.586 61.300 -0.036 0.000 1.357 97 I CB -0.439 37.636 38.000 0.126 0.000 1.051 97 I HN 0.146 nan 8.210 nan 0.000 0.409 98 V N 0.483 120.226 119.914 -0.285 0.000 2.295 98 V HA -0.249 3.871 4.120 0.000 0.000 0.246 98 V C 2.469 178.375 176.094 -0.314 0.000 1.049 98 V CA 1.622 63.645 62.300 -0.462 0.000 1.024 98 V CB -0.443 30.965 31.823 -0.691 0.000 0.648 98 V HN 0.231 nan 8.190 nan 0.000 0.447 99 V N 0.315 120.086 119.914 -0.238 0.000 2.287 99 V HA -0.310 3.810 4.120 0.000 0.000 0.248 99 V C 2.715 178.681 176.094 -0.213 0.000 1.053 99 V CA 2.200 64.388 62.300 -0.186 0.000 1.027 99 V CB -1.191 30.553 31.823 -0.131 0.000 0.646 99 V HN 0.578 nan 8.190 nan 0.000 0.447 100 A N -0.472 122.194 122.820 -0.257 0.000 1.902 100 A HA -0.174 4.146 4.320 0.000 0.000 0.217 100 A C 2.227 179.390 177.584 -0.702 0.000 1.181 100 A CA 1.892 53.686 52.037 -0.405 0.000 0.623 100 A CB -0.544 18.228 19.000 -0.380 0.000 0.818 100 A HN 0.505 nan 8.150 nan 0.000 0.443 101 L N -0.549 120.348 121.223 -0.542 0.000 2.046 101 L HA -0.161 4.179 4.340 0.000 0.000 0.208 101 L C 2.525 179.252 176.870 -0.239 0.000 1.077 101 L CA 1.117 55.694 54.840 -0.437 0.000 0.747 101 L CB -0.495 41.442 42.059 -0.203 0.000 0.896 101 L HN 0.261 nan 8.230 nan 0.000 0.432 102 V N -0.964 118.824 119.914 -0.210 0.000 2.427 102 V HA -0.227 3.893 4.120 0.000 0.000 0.248 102 V C 2.405 178.454 176.094 -0.076 0.000 1.051 102 V CA 1.278 63.494 62.300 -0.139 0.000 1.048 102 V CB -0.194 31.548 31.823 -0.136 0.000 0.666 102 V HN 0.195 nan 8.190 nan 0.000 0.456 103 V N -0.910 118.953 119.914 -0.085 0.000 2.343 103 V HA -0.261 3.859 4.120 0.000 0.000 0.247 103 V C 2.325 178.532 176.094 0.190 0.000 1.051 103 V CA 1.916 64.228 62.300 0.020 0.000 1.036 103 V CB -0.758 31.054 31.823 -0.019 0.000 0.654 103 V HN 0.468 nan 8.190 nan 0.000 0.451 104 Y N 0.201 120.506 120.300 0.009 0.000 2.081 104 Y HA -0.219 4.331 4.550 0.000 0.000 0.280 104 Y C 2.592 178.522 175.900 0.051 0.000 1.163 104 Y CA 1.287 59.413 58.100 0.043 0.000 1.135 104 Y CB -1.391 37.074 38.460 0.008 0.000 0.970 104 Y HN 0.099 nan 8.280 nan 0.000 0.498 105 V N 0.301 120.293 119.914 0.130 0.000 2.295 105 V HA -0.304 3.816 4.120 0.000 0.000 0.246 105 V C 2.434 178.618 176.094 0.150 0.000 1.049 105 V CA 1.860 64.151 62.300 -0.014 0.000 1.024 105 V CB -0.823 30.811 31.823 -0.315 0.000 0.648 105 V HN 0.311 nan 8.190 nan 0.000 0.447 106 I N -1.018 119.632 120.570 0.134 0.000 2.179 106 I HA -0.289 3.881 4.170 0.000 0.000 0.242 106 I C 2.480 178.733 176.117 0.227 0.000 1.088 106 I CA 2.114 63.512 61.300 0.163 0.000 1.357 106 I CB -0.510 37.535 38.000 0.076 0.000 1.051 106 I HN 0.348 nan 8.210 nan 0.000 0.409 107 Y N 1.959 122.321 120.300 0.103 0.000 2.274 107 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 107 Y C 2.360 178.305 175.900 0.075 0.000 1.145 107 Y CA 1.403 59.555 58.100 0.086 0.000 1.203 107 Y CB -0.726 37.783 38.460 0.082 0.000 0.984 107 Y HN 0.084 nan 8.280 nan 0.000 0.533 108 G N -0.879 107.963 108.800 0.072 0.000 2.422 108 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 108 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 108 G C 1.564 176.390 174.900 -0.123 0.000 1.146 108 G CA 0.840 45.897 45.100 -0.071 0.000 0.769 108 G HN 0.446 nan 8.290 nan 0.000 0.547 109 F N 0.384 120.292 119.950 -0.072 0.000 2.134 109 F HA -0.055 4.472 4.527 0.000 0.000 0.299 109 F C 2.869 178.621 175.800 -0.082 0.000 1.097 109 F CA 0.916 58.885 58.000 -0.051 0.000 1.264 109 F CB -0.266 38.724 39.000 -0.017 0.000 1.001 109 F HN -0.022 nan 8.300 nan 0.000 0.479 110 V N -0.922 119.035 119.914 0.072 0.000 2.407 110 V HA -0.246 3.874 4.120 0.000 0.000 0.248 110 V C 2.184 178.200 176.094 -0.130 0.000 1.055 110 V CA 1.380 63.664 62.300 -0.027 0.000 1.049 110 V CB -0.465 31.332 31.823 -0.044 0.000 0.662 110 V HN 0.143 nan 8.190 nan 0.000 0.455 111 V N 0.397 120.146 119.914 -0.275 0.000 2.358 111 V HA -0.172 3.948 4.120 0.000 0.000 0.246 111 V C 2.456 178.453 176.094 -0.161 0.000 1.047 111 V CA 2.142 64.269 62.300 -0.288 0.000 1.035 111 V CB -0.059 31.506 31.823 -0.431 0.000 0.658 111 V HN 0.573 nan 8.190 nan 0.000 0.452 112 V N -2.927 116.903 119.914 -0.139 0.000 2.535 112 V HA -0.060 4.060 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 1.824 64.064 62.300 -0.101 0.000 1.058 112 V CB -1.550 30.197 31.823 -0.127 0.000 0.689 112 V HN 0.580 nan 8.190 nan 0.000 0.461 113 W N 1.008 122.288 121.300 -0.034 0.000 2.468 113 W HA 0.369 5.029 4.660 0.000 0.000 0.262 113 W C 1.822 178.342 176.519 0.001 0.000 1.241 113 W CA 0.446 57.795 57.345 0.008 0.000 1.232 113 W CB -0.813 28.686 29.460 0.065 0.000 1.124 113 W HN 0.639 nan 8.180 nan 0.000 0.597 114 G N 0.215 109.007 108.800 -0.014 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 -0.589 174.307 174.900 -0.007 0.000 1.331 114 G CA 0.259 45.356 45.100 -0.006 0.000 1.059 114 G HN 0.263 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