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 2wdq_1_L DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI HAWIGMWQVL 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 0.000 175.537 175.510 0.044 0.000 1.280 11 N CA 0.000 53.061 53.050 0.018 0.000 0.885 11 N CB 0.000 38.494 38.487 0.011 0.000 1.341 12 G N -0.457 108.367 108.800 0.040 0.000 2.422 12 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 12 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 12 G C 0.997 175.950 174.900 0.089 0.000 1.140 12 G CA 1.224 46.358 45.100 0.057 0.000 0.775 12 G HN 0.360 nan 8.290 nan 0.000 0.545 13 V N 0.240 120.197 119.914 0.071 0.000 2.343 13 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 13 V C 2.369 178.580 176.094 0.195 0.000 1.051 13 V CA 2.048 64.404 62.300 0.094 0.000 1.036 13 V CB -0.774 31.079 31.823 0.050 0.000 0.654 13 V HN 0.562 nan 8.190 nan 0.000 0.451 14 H N 0.000 119.100 119.070 0.049 0.000 2.321 14 H HA -0.196 4.360 4.556 -0.000 0.000 0.300 14 H C 2.217 177.573 175.328 0.047 0.000 1.087 14 H CA 1.888 57.959 56.048 0.039 0.000 1.319 14 H CB 0.171 29.934 29.762 0.002 0.000 1.379 14 H HN 0.392 nan 8.280 nan 0.000 0.501 15 D N 0.138 120.548 120.400 0.018 0.000 2.117 15 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 15 D C 2.019 178.325 176.300 0.010 0.000 0.987 15 D CA 0.771 54.733 54.000 -0.064 0.000 0.829 15 D CB -0.700 40.063 40.800 -0.062 0.000 0.961 15 D HN 0.323 nan 8.370 nan 0.000 0.460 16 F N 1.179 121.103 119.950 -0.044 0.000 2.126 16 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 16 F C 2.158 177.948 175.800 -0.017 0.000 1.096 16 F CA 1.290 59.278 58.000 -0.021 0.000 1.255 16 F CB -0.136 38.865 39.000 0.002 0.000 0.997 16 F HN -0.097 nan 8.300 nan 0.000 0.479 17 I N -0.356 120.304 120.570 0.151 0.000 2.286 17 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 17 I C 2.311 178.399 176.117 -0.049 0.000 1.104 17 I CA 0.991 62.322 61.300 0.053 0.000 1.397 17 I CB -0.513 37.563 38.000 0.126 0.000 1.072 17 I HN 0.175 nan 8.210 nan 0.000 0.417 18 L N 0.027 121.198 121.223 -0.087 0.000 2.046 18 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 18 L C 2.605 179.447 176.870 -0.047 0.000 1.077 18 L CA 1.018 55.801 54.840 -0.094 0.000 0.747 18 L CB -0.562 41.389 42.059 -0.181 0.000 0.896 18 L HN 0.067 nan 8.230 nan 0.000 0.432 19 V N -0.139 119.717 119.914 -0.097 0.000 2.332 19 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 19 V C 2.588 178.691 176.094 0.015 0.000 1.055 19 V CA 1.902 64.150 62.300 -0.087 0.000 1.038 19 V CB -0.550 31.134 31.823 -0.232 0.000 0.651 19 V HN 0.409 nan 8.190 nan 0.000 0.450 20 R N -0.363 120.068 120.500 -0.115 0.000 2.119 20 R HA 0.075 4.414 4.340 -0.000 0.000 0.222 20 R C 2.396 178.688 176.300 -0.015 0.000 1.088 20 R CA 1.158 57.202 56.100 -0.094 0.000 0.984 20 R CB -0.525 29.637 30.300 -0.231 0.000 0.884 20 R HN 0.518 nan 8.270 nan 0.000 0.447 21 A N 0.700 123.516 122.820 -0.007 0.000 1.902 21 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 21 A C 2.199 179.809 177.584 0.043 0.000 1.181 21 A CA 2.109 54.157 52.037 0.019 0.000 0.623 21 A CB -0.994 18.015 19.000 0.015 0.000 0.818 21 A HN 0.477 nan 8.150 nan 0.000 0.443 22 T N -2.218 112.379 114.554 0.071 0.000 2.904 22 T HA 0.159 4.509 4.350 -0.000 0.000 0.267 22 T C 1.932 176.654 174.700 0.037 0.000 1.059 22 T CA 1.392 63.543 62.100 0.085 0.000 1.137 22 T CB -0.506 68.451 68.868 0.150 0.000 0.879 22 T HN 0.545 nan 8.240 nan 0.000 0.467 23 A N 1.723 124.579 122.820 0.060 0.000 1.933 23 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 23 A C 2.362 179.951 177.584 0.008 0.000 1.175 23 A CA 1.350 53.375 52.037 -0.020 0.000 0.628 23 A CB -0.852 18.182 19.000 0.057 0.000 0.814 23 A HN 0.596 nan 8.150 nan 0.000 0.444 24 I N -0.556 120.035 120.570 0.035 0.000 2.252 24 I HA -0.200 3.969 4.170 -0.000 0.000 0.245 24 I C 2.327 178.494 176.117 0.085 0.000 1.102 24 I CA 1.062 62.394 61.300 0.053 0.000 1.385 24 I CB -0.360 37.669 38.000 0.048 0.000 1.064 24 I HN 0.150 nan 8.210 nan 0.000 0.414 25 V N 1.162 121.129 119.914 0.087 0.000 2.295 25 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 25 V C 2.380 178.573 176.094 0.165 0.000 1.049 25 V CA 1.727 64.113 62.300 0.143 0.000 1.024 25 V CB -0.517 31.377 31.823 0.118 0.000 0.648 25 V HN 0.368 nan 8.190 nan 0.000 0.447 26 L N -0.379 120.892 121.223 0.079 0.000 2.141 26 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 26 L C 2.588 179.521 176.870 0.106 0.000 1.094 26 L CA 1.678 56.562 54.840 0.073 0.000 0.763 26 L CB -0.968 41.071 42.059 -0.034 0.000 0.908 26 L HN 0.358 nan 8.230 nan 0.000 0.437 27 T N 0.316 114.920 114.554 0.082 0.000 2.708 27 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 27 T C 1.973 176.747 174.700 0.123 0.000 1.037 27 T CA 1.226 63.377 62.100 0.084 0.000 1.146 27 T CB -0.252 68.657 68.868 0.067 0.000 0.865 27 T HN 0.195 nan 8.240 nan 0.000 0.435 28 L N -0.366 120.964 121.223 0.179 0.000 2.046 28 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 28 L C 2.415 179.417 176.870 0.220 0.000 1.077 28 L CA 1.533 56.531 54.840 0.262 0.000 0.747 28 L CB -0.602 41.686 42.059 0.381 0.000 0.896 28 L HN 0.261 nan 8.230 nan 0.000 0.432 29 Y N 0.522 120.773 120.300 -0.083 0.000 2.224 29 Y HA -0.207 4.343 4.550 -0.000 0.000 0.289 29 Y C 2.318 178.142 175.900 -0.126 0.000 1.146 29 Y CA 1.326 59.122 58.100 -0.507 0.000 1.182 29 Y CB -0.106 38.026 38.460 -0.546 0.000 0.983 29 Y HN 0.023 nan 8.280 nan 0.000 0.524 30 I N -0.567 119.991 120.570 -0.021 0.000 2.353 30 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 30 I C 2.184 178.293 176.117 -0.014 0.000 1.119 30 I CA 1.060 62.337 61.300 -0.037 0.000 1.417 30 I CB -0.235 37.789 38.000 0.041 0.000 1.078 30 I HN 0.201 nan 8.210 nan 0.000 0.421 31 I N -0.340 120.257 120.570 0.045 0.000 2.226 31 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 31 I C 2.572 178.748 176.117 0.098 0.000 1.100 31 I CA 1.552 62.898 61.300 0.077 0.000 1.374 31 I CB -0.443 37.625 38.000 0.113 0.000 1.057 31 I HN 0.234 nan 8.210 nan 0.000 0.413 32 Y N 1.227 121.510 120.300 -0.029 0.000 2.145 32 Y HA -0.287 4.263 4.550 -0.000 0.000 0.286 32 Y C 2.588 178.466 175.900 -0.037 0.000 1.145 32 Y CA 1.730 59.831 58.100 0.002 0.000 1.148 32 Y CB -0.075 38.395 38.460 0.016 0.000 0.981 32 Y HN 0.001 nan 8.280 nan 0.000 0.507 33 M N -0.994 118.500 119.600 -0.176 0.000 2.099 33 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 33 M C 2.237 178.603 176.300 0.111 0.000 1.067 33 M CA 1.240 56.461 55.300 -0.131 0.000 1.124 33 M CB -1.356 31.166 32.600 -0.130 0.000 1.353 33 M HN 0.224 nan 8.290 nan 0.000 0.410 34 V N 0.619 120.592 119.914 0.098 0.000 2.332 34 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 34 V C 2.651 178.779 176.094 0.056 0.000 1.055 34 V CA 2.110 64.483 62.300 0.123 0.000 1.038 34 V CB -1.660 30.191 31.823 0.046 0.000 0.651 34 V HN 0.594 nan 8.190 nan 0.000 0.450 35 G N -0.479 108.318 108.800 -0.004 0.000 2.553 35 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.218 35 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.218 35 G C 1.497 176.331 174.900 -0.110 0.000 1.195 35 G CA 1.366 46.439 45.100 -0.045 0.000 0.779 35 G HN 0.494 nan 8.290 nan 0.000 0.577 36 F N 1.043 120.763 119.950 -0.384 0.000 2.011 36 F HA -0.091 4.436 4.527 -0.000 0.000 0.296 36 F C 2.447 178.001 175.800 -0.409 0.000 1.144 36 F CA 1.819 59.465 58.000 -0.589 0.000 1.185 36 F CB -0.742 37.523 39.000 -1.225 0.000 0.961 36 F HN 0.111 nan 8.300 nan 0.000 0.485 37 F N 0.890 120.550 119.950 -0.484 0.000 2.085 37 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 37 F C 2.445 178.013 175.800 -0.387 0.000 1.096 37 F CA 1.750 59.473 58.000 -0.463 0.000 1.227 37 F CB -1.371 37.546 39.000 -0.138 0.000 0.983 37 F HN 0.117 nan 8.300 nan 0.000 0.482 38 A N -0.776 122.004 122.820 -0.065 0.000 2.310 38 A HA 0.258 4.577 4.320 -0.000 0.000 0.230 38 A C 0.743 178.246 177.584 -0.136 0.000 1.294 38 A CA 0.966 52.954 52.037 -0.081 0.000 0.898 38 A CB -1.220 17.756 19.000 -0.040 0.000 0.917 38 A HN 0.337 nan 8.150 nan 0.000 0.491 39 T N -4.135 110.277 114.554 -0.238 0.000 4.314 39 T HA 0.287 4.637 4.350 -0.000 0.000 0.262 39 T C 0.107 174.638 174.700 -0.282 0.000 0.939 39 T CA 0.420 62.396 62.100 -0.208 0.000 1.179 39 T CB -0.783 67.993 68.868 -0.153 0.000 0.973 39 T HN 0.644 nan 8.240 nan 0.000 0.525 40 S N -0.896 114.605 115.700 -0.332 0.000 2.993 40 S HA 0.611 5.081 4.470 -0.000 0.000 0.257 40 S C 1.445 175.922 174.600 -0.205 0.000 0.997 40 S CA 0.155 58.144 58.200 -0.352 0.000 1.191 40 S CB -0.072 62.676 63.200 -0.754 0.000 1.143 40 S HN 1.559 nan 8.310 nan 0.000 0.655 41 G N 2.520 111.231 108.800 -0.149 0.000 2.546 41 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.346 41 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.346 41 G C -0.334 174.520 174.900 -0.076 0.000 1.334 41 G CA 0.123 45.169 45.100 -0.090 0.000 0.925 41 G HN 0.565 nan 8.290 nan 0.000 0.537 42 E N -0.630 119.545 120.200 -0.042 0.000 3.056 42 E HA -0.069 4.280 4.350 -0.000 0.000 0.264 42 E C 0.391 176.984 176.600 -0.011 0.000 0.899 42 E CA 0.567 56.955 56.400 -0.020 0.000 0.966 42 E CB 0.206 29.903 29.700 -0.004 0.000 0.913 42 E HN 0.366 nan 8.360 nan 0.000 0.522 43 L N 3.881 125.105 121.223 0.001 0.000 2.389 43 L HA 0.041 4.381 4.340 -0.000 0.000 0.265 43 L C 0.983 177.900 176.870 0.079 0.000 1.167 43 L CA 0.212 55.079 54.840 0.044 0.000 1.045 43 L CB 0.454 42.529 42.059 0.027 0.000 1.351 43 L HN 0.373 nan 8.230 nan 0.000 0.419 44 T N -0.226 114.392 114.554 0.107 0.000 2.860 44 T HA -0.055 4.295 4.350 -0.000 0.000 0.299 44 T C 1.250 176.082 174.700 0.220 0.000 1.045 44 T CA 0.109 62.291 62.100 0.138 0.000 1.071 44 T CB 0.506 69.444 68.868 0.116 0.000 0.985 44 T HN 0.470 nan 8.240 nan 0.000 0.537 45 Y N 2.250 122.623 120.300 0.121 0.000 2.193 45 Y HA -0.124 4.426 4.550 -0.000 0.000 0.285 45 Y C 2.369 178.411 175.900 0.236 0.000 1.166 45 Y CA 2.580 60.786 58.100 0.178 0.000 1.181 45 Y CB -0.269 38.263 38.460 0.119 0.000 0.976 45 Y HN 0.940 nan 8.280 nan 0.000 0.520 46 E N -0.201 120.059 120.200 0.100 0.000 2.031 46 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 46 E C 2.209 178.819 176.600 0.017 0.000 0.994 46 E CA 2.305 58.709 56.400 0.008 0.000 0.800 46 E CB -0.321 29.433 29.700 0.089 0.000 0.752 46 E HN 0.429 nan 8.360 nan 0.000 0.447 47 V N -0.864 119.115 119.914 0.107 0.000 2.548 47 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 47 V C 2.204 178.434 176.094 0.227 0.000 1.055 47 V CA 1.594 63.983 62.300 0.148 0.000 1.065 47 V CB -1.264 30.656 31.823 0.161 0.000 0.681 47 V HN 0.510 nan 8.190 nan 0.000 0.462 48 W N 0.640 121.985 121.300 0.075 0.000 2.333 48 W HA -0.187 4.473 4.660 -0.000 0.000 0.316 48 W C 2.352 178.936 176.519 0.109 0.000 1.215 48 W CA 2.179 59.608 57.345 0.140 0.000 1.278 48 W CB -0.084 29.458 29.460 0.137 0.000 1.154 48 W HN 0.322 nan 8.180 nan 0.000 0.486 49 I N 1.027 121.574 120.570 -0.039 0.000 2.546 49 I HA -0.131 4.039 4.170 -0.000 0.000 0.255 49 I C 2.518 178.564 176.117 -0.118 0.000 1.163 49 I CA 1.547 62.742 61.300 -0.176 0.000 1.457 49 I CB -0.782 36.986 38.000 -0.388 0.000 1.092 49 I HN -0.006 nan 8.210 nan 0.000 0.434 50 G N 0.276 109.031 108.800 -0.075 0.000 2.422 50 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 50 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 50 G C 1.486 176.332 174.900 -0.090 0.000 1.140 50 G CA 0.443 45.511 45.100 -0.054 0.000 0.775 50 G HN 0.396 nan 8.290 nan 0.000 0.545 51 F N 0.931 120.675 119.950 -0.344 0.000 2.084 51 F HA 0.136 4.663 4.527 -0.000 0.000 0.296 51 F C 2.007 177.428 175.800 -0.632 0.000 1.111 51 F CA 0.804 58.428 58.000 -0.627 0.000 1.224 51 F CB -0.290 37.983 39.000 -1.212 0.000 0.991 51 F HN 0.100 nan 8.300 nan 0.000 0.471 52 F N 0.145 119.764 119.950 -0.553 0.000 2.699 52 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 52 F C 2.245 177.839 175.800 -0.343 0.000 1.154 52 F CA 0.700 58.381 58.000 -0.531 0.000 1.457 52 F CB -0.914 37.784 39.000 -0.502 0.000 1.106 52 F HN 0.088 nan 8.300 nan 0.000 0.585 53 A N -1.055 121.680 122.820 -0.142 0.000 2.081 53 A HA 0.028 4.348 4.320 -0.000 0.000 0.214 53 A C 1.469 178.985 177.584 -0.114 0.000 1.158 53 A CA 0.368 52.347 52.037 -0.096 0.000 0.724 53 A CB -0.536 18.422 19.000 -0.070 0.000 0.826 53 A HN 0.170 nan 8.150 nan 0.000 0.463 54 S N -0.033 115.560 115.700 -0.178 0.000 2.549 54 S HA 0.340 4.810 4.470 -0.000 0.000 0.286 54 S C 1.380 175.920 174.600 -0.100 0.000 1.314 54 S CA 0.160 58.279 58.200 -0.134 0.000 1.062 54 S CB 0.992 64.088 63.200 -0.174 0.000 0.865 54 S HN 0.851 nan 8.310 nan 0.000 0.498 55 A N 5.198 127.991 122.820 -0.044 0.000 1.908 55 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 55 A C 1.831 179.384 177.584 -0.051 0.000 1.181 55 A CA 1.718 53.727 52.037 -0.045 0.000 0.627 55 A CB -1.146 17.839 19.000 -0.024 0.000 0.818 55 A HN 1.011 nan 8.150 nan 0.000 0.445 56 F N 1.135 121.004 119.950 -0.135 0.000 2.126 56 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 56 F C 2.577 178.283 175.800 -0.157 0.000 1.096 56 F CA 2.367 60.277 58.000 -0.149 0.000 1.255 56 F CB -0.343 38.587 39.000 -0.117 0.000 0.997 56 F HN 0.223 nan 8.300 nan 0.000 0.479 57 T N 0.007 114.553 114.554 -0.013 0.000 2.812 57 T HA -0.144 4.205 4.350 -0.000 0.000 0.264 57 T C 1.929 176.558 174.700 -0.119 0.000 1.042 57 T CA 1.300 63.302 62.100 -0.164 0.000 1.140 57 T CB -0.167 68.240 68.868 -0.767 0.000 0.870 57 T HN 0.192 nan 8.240 nan 0.000 0.445 58 K N 0.582 120.900 120.400 -0.136 0.000 2.009 58 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 58 K C 2.323 178.842 176.600 -0.135 0.000 1.049 58 K CA 1.165 57.386 56.287 -0.111 0.000 0.929 58 K CB -0.505 31.927 32.500 -0.114 0.000 0.714 58 K HN 0.128 nan 8.250 nan 0.000 0.440 59 V N 0.991 120.801 119.914 -0.173 0.000 2.343 59 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 59 V C 1.956 177.959 176.094 -0.152 0.000 1.051 59 V CA 1.679 63.857 62.300 -0.203 0.000 1.036 59 V CB -0.472 31.181 31.823 -0.282 0.000 0.654 59 V HN 0.298 nan 8.190 nan 0.000 0.451 60 F N 0.621 120.348 119.950 -0.371 0.000 2.146 60 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 60 F C 2.549 178.198 175.800 -0.251 0.000 1.096 60 F CA 1.524 59.333 58.000 -0.319 0.000 1.275 60 F CB 0.061 38.836 39.000 -0.375 0.000 1.008 60 F HN 0.166 nan 8.300 nan 0.000 0.480 61 T N 1.244 115.816 114.554 0.030 0.000 2.746 61 T HA -0.177 4.172 4.350 -0.000 0.000 0.267 61 T C 1.907 176.468 174.700 -0.232 0.000 1.039 61 T CA 1.298 63.299 62.100 -0.165 0.000 1.142 61 T CB -0.417 68.496 68.868 0.075 0.000 0.866 61 T HN 0.199 nan 8.240 nan 0.000 0.444 62 L N 0.418 121.532 121.223 -0.181 0.000 2.093 62 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 62 L C 2.381 179.262 176.870 0.019 0.000 1.085 62 L CA 0.629 55.353 54.840 -0.194 0.000 0.755 62 L CB -0.493 41.355 42.059 -0.353 0.000 0.904 62 L HN 0.214 nan 8.230 nan 0.000 0.435 63 L N 0.081 121.320 121.223 0.028 0.000 2.083 63 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 63 L C 2.574 179.476 176.870 0.054 0.000 1.083 63 L CA 1.947 56.849 54.840 0.104 0.000 0.752 63 L CB -0.692 41.396 42.059 0.048 0.000 0.899 63 L HN 0.134 nan 8.230 nan 0.000 0.433 64 A N -0.478 122.247 122.820 -0.159 0.000 1.898 64 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 64 A C 2.264 179.752 177.584 -0.160 0.000 1.181 64 A CA 1.867 53.712 52.037 -0.321 0.000 0.620 64 A CB -0.864 17.506 19.000 -1.050 0.000 0.819 64 A HN 0.494 nan 8.150 nan 0.000 0.442 65 L N -2.097 119.033 121.223 -0.155 0.000 2.046 65 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 65 L C 2.481 179.329 176.870 -0.037 0.000 1.077 65 L CA 1.318 56.102 54.840 -0.094 0.000 0.747 65 L CB -0.541 41.429 42.059 -0.148 0.000 0.896 65 L HN 0.372 nan 8.230 nan 0.000 0.432 66 F N -0.055 119.904 119.950 0.015 0.000 2.134 66 F HA -0.214 4.312 4.527 -0.000 0.000 0.299 66 F C 2.762 178.593 175.800 0.053 0.000 1.097 66 F CA 1.568 59.598 58.000 0.050 0.000 1.264 66 F CB -0.550 38.474 39.000 0.040 0.000 1.001 66 F HN -0.030 nan 8.300 nan 0.000 0.479 67 S N 0.354 116.187 115.700 0.221 0.000 2.368 67 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 67 S C 2.166 176.859 174.600 0.155 0.000 1.030 67 S CA 1.333 59.624 58.200 0.151 0.000 0.999 67 S CB -0.542 62.707 63.200 0.081 0.000 0.844 67 S HN 0.278 nan 8.310 nan 0.000 0.459 68 I N 1.181 121.822 120.570 0.120 0.000 2.226 68 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 68 I C 2.320 178.566 176.117 0.214 0.000 1.100 68 I CA 0.777 62.171 61.300 0.156 0.000 1.374 68 I CB -0.345 37.733 38.000 0.131 0.000 1.057 68 I HN 0.247 nan 8.210 nan 0.000 0.413 69 L N 1.058 122.390 121.223 0.182 0.000 2.012 69 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 69 L C 2.284 179.297 176.870 0.238 0.000 1.073 69 L CA 1.999 56.943 54.840 0.174 0.000 0.748 69 L CB -0.509 41.618 42.059 0.114 0.000 0.891 69 L HN 0.136 nan 8.230 nan 0.000 0.431 70 I N -1.213 119.498 120.570 0.235 0.000 2.163 70 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 70 I C 2.570 178.822 176.117 0.224 0.000 1.081 70 I CA 1.621 63.057 61.300 0.227 0.000 1.353 70 I CB -0.555 37.547 38.000 0.170 0.000 1.054 70 I HN 0.439 nan 8.210 nan 0.000 0.407 71 H N 1.057 120.195 119.070 0.112 0.000 2.293 71 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 71 H C 2.175 177.560 175.328 0.095 0.000 1.082 71 H CA 2.045 58.137 56.048 0.074 0.000 1.308 71 H CB 0.033 29.835 29.762 0.066 0.000 1.375 71 H HN 0.301 nan 8.280 nan 0.000 0.495 72 A N 0.838 123.838 122.820 0.300 0.000 2.014 72 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 72 A C 2.372 180.097 177.584 0.235 0.000 1.163 72 A CA 1.020 53.206 52.037 0.247 0.000 0.652 72 A CB -1.265 17.903 19.000 0.281 0.000 0.808 72 A HN 0.852 nan 8.150 nan 0.000 0.449 73 W N 0.447 121.790 121.300 0.072 0.000 2.407 73 W HA -0.144 4.515 4.660 -0.000 0.000 0.305 73 W C 1.549 178.117 176.519 0.082 0.000 1.196 73 W CA 1.355 58.738 57.345 0.064 0.000 1.311 73 W CB -0.158 29.324 29.460 0.035 0.000 1.135 73 W HN 0.295 nan 8.180 nan 0.000 0.514 74 I N 1.515 121.916 120.570 -0.281 0.000 2.179 74 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 74 I C 2.841 178.819 176.117 -0.230 0.000 1.088 74 I CA 1.807 62.867 61.300 -0.400 0.000 1.357 74 I CB -1.275 36.577 38.000 -0.247 0.000 1.051 74 I HN 0.061 nan 8.210 nan 0.000 0.409 75 G N 0.870 109.561 108.800 -0.182 0.000 2.491 75 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.218 75 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.218 75 G C 1.615 176.471 174.900 -0.074 0.000 1.180 75 G CA 0.710 45.737 45.100 -0.123 0.000 0.774 75 G HN 0.130 nan 8.290 nan 0.000 0.562 76 M N -0.912 118.665 119.600 -0.037 0.000 2.229 76 M HA 0.045 4.525 4.480 -0.000 0.000 0.264 76 M C 2.131 178.367 176.300 -0.106 0.000 1.063 76 M CA 0.303 55.602 55.300 -0.001 0.000 1.114 76 M CB -1.190 31.493 32.600 0.138 0.000 1.387 76 M HN 0.575 nan 8.290 nan 0.000 0.420 77 W N 1.896 122.881 121.300 -0.526 0.000 2.358 77 W HA -0.220 4.439 4.660 -0.000 0.000 0.303 77 W C 2.281 178.593 176.519 -0.344 0.000 1.208 77 W CA 1.726 58.706 57.345 -0.608 0.000 1.274 77 W CB -0.298 28.518 29.460 -1.073 0.000 1.138 77 W HN 0.318 nan 8.180 nan 0.000 0.515 78 Q N -0.452 119.241 119.800 -0.179 0.000 2.084 78 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 78 Q C 2.120 177.888 176.000 -0.386 0.000 0.978 78 Q CA 2.274 57.901 55.803 -0.294 0.000 0.844 78 Q CB -0.603 28.078 28.738 -0.094 0.000 0.898 78 Q HN 0.222 nan 8.270 nan 0.000 0.426 79 V N 1.056 120.810 119.914 -0.266 0.000 2.295 79 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 79 V C 2.182 178.077 176.094 -0.332 0.000 1.049 79 V CA 1.558 63.704 62.300 -0.256 0.000 1.024 79 V CB -0.535 31.263 31.823 -0.042 0.000 0.648 79 V HN 0.359 nan 8.190 nan 0.000 0.447 80 L N 0.677 121.737 121.223 -0.271 0.000 2.083 80 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 80 L C 2.607 179.271 176.870 -0.344 0.000 1.083 80 L CA 2.005 56.711 54.840 -0.224 0.000 0.752 80 L CB -0.990 40.975 42.059 -0.155 0.000 0.899 80 L HN 0.579 nan 8.230 nan 0.000 0.433 81 T N -5.255 108.956 114.554 -0.571 0.000 3.118 81 T HA -0.048 4.302 4.350 -0.000 0.000 0.260 81 T C 1.216 175.640 174.700 -0.460 0.000 1.139 81 T CA 0.469 62.221 62.100 -0.580 0.000 1.085 81 T CB -0.059 68.238 68.868 -0.951 0.000 0.934 81 T HN 0.154 nan 8.240 nan 0.000 0.518 82 D N 0.660 120.737 120.400 -0.539 0.000 2.197 82 D HA 0.088 4.728 4.640 -0.000 0.000 0.212 82 D C 1.028 177.070 176.300 -0.431 0.000 0.963 82 D CA 0.971 54.609 54.000 -0.605 0.000 0.864 82 D CB -0.049 40.131 40.800 -1.033 0.000 1.009 82 D HN 0.496 nan 8.370 nan 0.000 0.479 83 Y N -0.353 119.884 120.300 -0.105 0.000 2.442 83 Y HA 0.286 4.836 4.550 -0.000 0.000 0.250 83 Y C 0.443 176.307 175.900 -0.060 0.000 1.113 83 Y CA -0.285 57.773 58.100 -0.070 0.000 1.273 83 Y CB 0.587 39.015 38.460 -0.053 0.000 1.138 83 Y HN -0.293 nan 8.280 nan 0.000 0.522 84 V N 1.985 121.914 119.914 0.026 0.000 2.284 84 V HA 0.255 4.375 4.120 -0.000 0.000 0.274 84 V C 0.584 176.664 176.094 -0.023 0.000 1.023 84 V CA -0.862 61.445 62.300 0.012 0.000 0.808 84 V CB 1.275 33.104 31.823 0.009 0.000 1.035 84 V HN 0.037 nan 8.190 nan 0.000 0.445 85 K N 3.339 123.733 120.400 -0.010 0.000 2.044 85 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 85 K C -1.267 175.328 176.600 -0.009 0.000 1.049 85 K CA 0.484 56.760 56.287 -0.018 0.000 0.945 85 K CB -1.097 31.397 32.500 -0.009 0.000 0.724 85 K HN 0.482 nan 8.250 nan 0.000 0.440 86 P HA -0.032 nan 4.420 nan 0.000 0.261 86 P C 0.808 178.114 177.300 0.010 0.000 1.203 86 P CA 0.042 63.146 63.100 0.007 0.000 0.767 86 P CB 0.344 32.050 31.700 0.010 0.000 0.785 87 L N 4.972 126.203 121.223 0.013 0.000 1.990 87 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 87 L C 2.200 179.088 176.870 0.030 0.000 1.072 87 L CA 2.597 57.450 54.840 0.022 0.000 0.755 87 L CB -1.278 40.796 42.059 0.025 0.000 0.889 87 L HN 0.433 nan 8.230 nan 0.000 0.432 88 A N -0.818 122.018 122.820 0.026 0.000 1.883 88 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 88 A C 2.256 179.857 177.584 0.029 0.000 1.186 88 A CA 2.004 54.058 52.037 0.027 0.000 0.624 88 A CB -1.143 17.869 19.000 0.021 0.000 0.822 88 A HN 0.508 nan 8.150 nan 0.000 0.444 89 L N -0.094 121.144 121.223 0.025 0.000 2.042 89 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 89 L C 2.438 179.329 176.870 0.036 0.000 1.076 89 L CA 2.593 57.449 54.840 0.027 0.000 0.749 89 L CB -0.655 41.417 42.059 0.022 0.000 0.893 89 L HN 0.493 nan 8.230 nan 0.000 0.432 90 R N -0.832 119.689 120.500 0.035 0.000 2.066 90 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 90 R C 2.330 178.678 176.300 0.080 0.000 1.131 90 R CA 1.727 57.854 56.100 0.044 0.000 0.955 90 R CB -0.353 29.958 30.300 0.018 0.000 0.851 90 R HN 0.453 nan 8.270 nan 0.000 0.432 91 L N 0.201 121.472 121.223 0.080 0.000 2.042 91 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 91 L C 2.562 179.479 176.870 0.079 0.000 1.076 91 L CA 1.015 55.913 54.840 0.098 0.000 0.749 91 L CB -0.392 41.713 42.059 0.077 0.000 0.893 91 L HN 0.292 nan 8.230 nan 0.000 0.432 92 M N -0.465 119.168 119.600 0.056 0.000 2.117 92 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 92 M C 2.346 178.676 176.300 0.049 0.000 1.065 92 M CA 1.745 57.070 55.300 0.041 0.000 1.114 92 M CB -1.051 31.567 32.600 0.030 0.000 1.361 92 M HN 0.227 nan 8.290 nan 0.000 0.408 93 L N -0.632 120.630 121.223 0.065 0.000 2.093 93 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 93 L C 2.524 179.467 176.870 0.121 0.000 1.085 93 L CA 1.113 56.000 54.840 0.078 0.000 0.755 93 L CB -0.554 41.551 42.059 0.077 0.000 0.904 93 L HN 0.397 nan 8.230 nan 0.000 0.435 94 Q N -0.578 119.325 119.800 0.171 0.000 2.119 94 Q HA -0.224 4.116 4.340 -0.000 0.000 0.201 94 Q C 2.187 178.232 176.000 0.074 0.000 0.972 94 Q CA 1.149 57.120 55.803 0.280 0.000 0.847 94 Q CB -0.160 28.842 28.738 0.440 0.000 0.903 94 Q HN 0.312 nan 8.270 nan 0.000 0.433 95 L N 0.250 121.490 121.223 0.029 0.000 1.989 95 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 95 L C 2.136 178.976 176.870 -0.051 0.000 1.071 95 L CA 1.626 56.442 54.840 -0.041 0.000 0.749 95 L CB -0.781 41.267 42.059 -0.018 0.000 0.890 95 L HN -0.004 nan 8.230 nan 0.000 0.431 96 V N -0.106 119.801 119.914 -0.012 0.000 2.332 96 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 96 V C 2.560 178.632 176.094 -0.037 0.000 1.055 96 V CA 2.291 64.579 62.300 -0.021 0.000 1.038 96 V CB -0.507 31.319 31.823 0.005 0.000 0.651 96 V HN 0.455 nan 8.190 nan 0.000 0.450 97 I N -0.736 119.839 120.570 0.010 0.000 2.202 97 I HA -0.191 3.978 4.170 -0.000 0.000 0.242 97 I C 2.343 178.424 176.117 -0.061 0.000 1.091 97 I CA 1.195 62.514 61.300 0.031 0.000 1.368 97 I CB -0.319 37.799 38.000 0.197 0.000 1.058 97 I HN 0.133 nan 8.210 nan 0.000 0.410 98 V N 0.224 120.038 119.914 -0.167 0.000 2.358 98 V HA -0.226 3.893 4.120 -0.000 0.000 0.246 98 V C 2.425 178.381 176.094 -0.231 0.000 1.047 98 V CA 1.424 63.533 62.300 -0.318 0.000 1.035 98 V CB -0.317 31.166 31.823 -0.567 0.000 0.658 98 V HN 0.224 nan 8.190 nan 0.000 0.452 99 V N 0.343 120.148 119.914 -0.182 0.000 2.332 99 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 99 V C 2.700 178.683 176.094 -0.186 0.000 1.055 99 V CA 2.177 64.386 62.300 -0.152 0.000 1.038 99 V CB -1.095 30.664 31.823 -0.107 0.000 0.651 99 V HN 0.574 nan 8.190 nan 0.000 0.450 100 A N -0.350 122.331 122.820 -0.232 0.000 1.877 100 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 100 A C 2.202 179.357 177.584 -0.715 0.000 1.186 100 A CA 1.832 53.624 52.037 -0.408 0.000 0.620 100 A CB -0.558 18.211 19.000 -0.385 0.000 0.822 100 A HN 0.502 nan 8.150 nan 0.000 0.443 101 L N -0.449 120.460 121.223 -0.524 0.000 2.042 101 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 101 L C 2.499 179.257 176.870 -0.186 0.000 1.076 101 L CA 1.201 55.813 54.840 -0.380 0.000 0.749 101 L CB -0.600 41.390 42.059 -0.115 0.000 0.893 101 L HN 0.257 nan 8.230 nan 0.000 0.432 102 V N -0.977 118.838 119.914 -0.165 0.000 2.427 102 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 102 V C 2.387 178.451 176.094 -0.049 0.000 1.051 102 V CA 1.250 63.490 62.300 -0.099 0.000 1.048 102 V CB -0.106 31.656 31.823 -0.102 0.000 0.666 102 V HN 0.195 nan 8.190 nan 0.000 0.456 103 V N -0.986 118.889 119.914 -0.066 0.000 2.358 103 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 103 V C 2.327 178.540 176.094 0.198 0.000 1.047 103 V CA 1.796 64.116 62.300 0.033 0.000 1.035 103 V CB -0.781 31.038 31.823 -0.007 0.000 0.658 103 V HN 0.452 nan 8.190 nan 0.000 0.452 104 Y N 0.356 120.677 120.300 0.035 0.000 2.069 104 Y HA -0.245 4.304 4.550 -0.000 0.000 0.278 104 Y C 2.598 178.526 175.900 0.048 0.000 1.175 104 Y CA 1.336 59.473 58.100 0.061 0.000 1.134 104 Y CB -1.427 37.052 38.460 0.031 0.000 0.965 104 Y HN 0.101 nan 8.280 nan 0.000 0.498 105 V N 0.270 120.273 119.914 0.147 0.000 2.261 105 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 105 V C 2.428 178.602 176.094 0.134 0.000 1.047 105 V CA 1.971 64.268 62.300 -0.006 0.000 1.015 105 V CB -0.813 30.869 31.823 -0.235 0.000 0.642 105 V HN 0.306 nan 8.190 nan 0.000 0.446 106 I N -1.181 119.467 120.570 0.131 0.000 2.226 106 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 106 I C 2.462 178.712 176.117 0.221 0.000 1.100 106 I CA 1.896 63.289 61.300 0.156 0.000 1.374 106 I CB -0.471 37.568 38.000 0.065 0.000 1.057 106 I HN 0.338 nan 8.210 nan 0.000 0.413 107 Y N 1.954 122.311 120.300 0.095 0.000 2.224 107 Y HA -0.142 4.408 4.550 -0.000 0.000 0.289 107 Y C 2.396 178.336 175.900 0.066 0.000 1.146 107 Y CA 1.316 59.463 58.100 0.079 0.000 1.182 107 Y CB -0.792 37.715 38.460 0.079 0.000 0.983 107 Y HN 0.078 nan 8.280 nan 0.000 0.524 108 G N -0.770 108.058 108.800 0.047 0.000 2.440 108 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 108 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 108 G C 1.635 176.458 174.900 -0.128 0.000 1.154 108 G CA 0.902 45.945 45.100 -0.096 0.000 0.767 108 G HN 0.455 nan 8.290 nan 0.000 0.552 109 F N 0.228 120.118 119.950 -0.100 0.000 2.216 109 F HA -0.054 4.472 4.527 -0.000 0.000 0.300 109 F C 2.774 178.516 175.800 -0.096 0.000 1.085 109 F CA 0.805 58.760 58.000 -0.075 0.000 1.326 109 F CB 0.083 39.057 39.000 -0.044 0.000 1.027 109 F HN 0.002 nan 8.300 nan 0.000 0.497 110 V N -1.508 118.438 119.914 0.052 0.000 2.488 110 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 110 V C 2.102 178.103 176.094 -0.155 0.000 1.046 110 V CA 1.048 63.326 62.300 -0.038 0.000 1.053 110 V CB -0.110 31.688 31.823 -0.042 0.000 0.679 110 V HN 0.096 nan 8.190 nan 0.000 0.458 111 V N 0.555 120.281 119.914 -0.314 0.000 2.323 111 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 111 V C 2.502 178.483 176.094 -0.187 0.000 1.041 111 V CA 2.216 64.325 62.300 -0.318 0.000 1.025 111 V CB 0.128 31.677 31.823 -0.457 0.000 0.656 111 V HN 0.551 nan 8.190 nan 0.000 0.451 112 V N -2.696 117.119 119.914 -0.165 0.000 2.407 112 V HA -0.096 4.023 4.120 -0.000 0.000 0.245 112 V C 2.497 178.546 176.094 -0.074 0.000 1.041 112 V CA 1.985 64.213 62.300 -0.119 0.000 1.040 112 V CB -1.646 30.099 31.823 -0.129 0.000 0.671 112 V HN 0.590 nan 8.190 nan 0.000 0.455 113 W N 0.892 122.163 121.300 -0.047 0.000 2.632 113 W HA 0.385 5.045 4.660 -0.000 0.000 0.248 113 W C 2.028 178.544 176.519 -0.005 0.000 1.259 113 W CA 0.374 57.719 57.345 -0.001 0.000 1.288 113 W CB -1.028 28.470 29.460 0.064 0.000 1.136 113 W HN 0.603 nan 8.180 nan 0.000 0.640 114 G N -0.284 108.500 108.800 -0.026 0.000 3.523 114 G HA2 0.394 4.353 3.960 -0.000 0.000 0.270 114 G HA3 0.394 4.353 3.960 -0.000 0.000 0.270 114 G C -0.056 174.838 174.900 -0.010 0.000 1.134 114 G CA 0.703 45.794 45.100 -0.015 0.000 0.825 114 G HN 0.306 nan 8.290 nan 0.000 0.534 115 V N 0.000 119.904 119.914 -0.017 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 115 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556