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 2wu2_1_H 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 0.045 0.000 1.280 11 N CA 0.000 53.062 53.050 0.020 0.000 0.885 11 N CB 0.000 38.496 38.487 0.014 0.000 1.341 12 G N -0.438 108.386 108.800 0.039 0.000 2.408 12 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 12 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 12 G C 0.983 175.936 174.900 0.088 0.000 1.150 12 G CA 1.251 46.383 45.100 0.054 0.000 0.776 12 G HN 0.345 nan 8.290 nan 0.000 0.542 13 V N 0.196 120.153 119.914 0.071 0.000 2.343 13 V HA -0.214 3.906 4.120 0.000 0.000 0.247 13 V C 2.368 178.577 176.094 0.192 0.000 1.051 13 V CA 2.037 64.393 62.300 0.095 0.000 1.036 13 V CB -0.742 31.110 31.823 0.049 0.000 0.654 13 V HN 0.550 nan 8.190 nan 0.000 0.451 14 H N 0.129 119.229 119.070 0.050 0.000 2.267 14 H HA -0.203 4.353 4.556 0.000 0.000 0.297 14 H C 2.272 177.628 175.328 0.047 0.000 1.080 14 H CA 2.031 58.103 56.048 0.040 0.000 1.278 14 H CB 0.099 29.864 29.762 0.006 0.000 1.365 14 H HN 0.393 nan 8.280 nan 0.000 0.489 15 D N 0.251 120.653 120.400 0.004 0.000 2.106 15 D HA -0.190 4.450 4.640 0.000 0.000 0.191 15 D C 2.062 178.360 176.300 -0.003 0.000 0.997 15 D CA 1.052 55.009 54.000 -0.072 0.000 0.834 15 D CB -0.881 39.880 40.800 -0.064 0.000 0.956 15 D HN 0.312 nan 8.370 nan 0.000 0.448 16 F N 1.098 121.014 119.950 -0.056 0.000 2.091 16 F HA -0.206 4.322 4.527 0.000 0.000 0.299 16 F C 2.275 178.056 175.800 -0.031 0.000 1.103 16 F CA 1.372 59.352 58.000 -0.034 0.000 1.228 16 F CB -0.232 38.763 39.000 -0.007 0.000 0.984 16 F HN -0.079 nan 8.300 nan 0.000 0.477 17 I N -0.401 120.256 120.570 0.144 0.000 2.286 17 I HA -0.292 3.878 4.170 0.000 0.000 0.245 17 I C 2.284 178.371 176.117 -0.050 0.000 1.104 17 I CA 0.967 62.298 61.300 0.052 0.000 1.397 17 I CB -0.422 37.651 38.000 0.120 0.000 1.072 17 I HN 0.174 nan 8.210 nan 0.000 0.417 18 L N -0.214 120.950 121.223 -0.098 0.000 2.093 18 L HA -0.178 4.162 4.340 0.000 0.000 0.208 18 L C 2.569 179.405 176.870 -0.057 0.000 1.085 18 L CA 0.845 55.624 54.840 -0.100 0.000 0.755 18 L CB -0.514 41.435 42.059 -0.184 0.000 0.904 18 L HN 0.080 nan 8.230 nan 0.000 0.435 19 V N -0.016 119.826 119.914 -0.120 0.000 2.287 19 V HA -0.310 3.810 4.120 0.000 0.000 0.248 19 V C 2.621 178.706 176.094 -0.014 0.000 1.053 19 V CA 1.890 64.105 62.300 -0.143 0.000 1.027 19 V CB -0.522 31.124 31.823 -0.294 0.000 0.646 19 V HN 0.405 nan 8.190 nan 0.000 0.447 20 R N -0.169 120.258 120.500 -0.121 0.000 2.073 20 R HA 0.005 4.345 4.340 0.000 0.000 0.229 20 R C 2.434 178.732 176.300 -0.003 0.000 1.120 20 R CA 1.332 57.380 56.100 -0.086 0.000 0.967 20 R CB -0.698 29.484 30.300 -0.198 0.000 0.862 20 R HN 0.520 nan 8.270 nan 0.000 0.436 21 A N 0.623 123.443 122.820 0.001 0.000 1.892 21 A HA -0.232 4.088 4.320 0.000 0.000 0.218 21 A C 2.228 179.845 177.584 0.054 0.000 1.188 21 A CA 2.345 54.398 52.037 0.027 0.000 0.631 21 A CB -1.196 17.816 19.000 0.019 0.000 0.822 21 A HN 0.528 nan 8.150 nan 0.000 0.447 22 T N -2.302 112.303 114.554 0.085 0.000 2.904 22 T HA 0.178 4.529 4.350 0.000 0.000 0.267 22 T C 1.960 176.698 174.700 0.063 0.000 1.059 22 T CA 1.459 63.621 62.100 0.103 0.000 1.137 22 T CB -0.575 68.391 68.868 0.164 0.000 0.879 22 T HN 0.604 nan 8.240 nan 0.000 0.467 23 A N 1.828 124.706 122.820 0.097 0.000 1.908 23 A HA 0.034 4.354 4.320 0.000 0.000 0.218 23 A C 2.356 179.960 177.584 0.034 0.000 1.181 23 A CA 1.558 53.607 52.037 0.020 0.000 0.627 23 A CB -0.937 18.122 19.000 0.099 0.000 0.818 23 A HN 0.585 nan 8.150 nan 0.000 0.445 24 I N -0.555 120.047 120.570 0.053 0.000 2.142 24 I HA -0.231 3.939 4.170 0.000 0.000 0.240 24 I C 2.378 178.553 176.117 0.097 0.000 1.078 24 I CA 1.311 62.651 61.300 0.066 0.000 1.343 24 I CB -0.411 37.623 38.000 0.057 0.000 1.046 24 I HN 0.164 nan 8.210 nan 0.000 0.405 25 V N 0.998 120.972 119.914 0.100 0.000 2.287 25 V HA -0.289 3.832 4.120 0.000 0.000 0.248 25 V C 2.363 178.568 176.094 0.185 0.000 1.053 25 V CA 1.847 64.241 62.300 0.156 0.000 1.027 25 V CB -0.557 31.339 31.823 0.123 0.000 0.646 25 V HN 0.372 nan 8.190 nan 0.000 0.447 26 L N -0.587 120.693 121.223 0.096 0.000 2.093 26 L HA -0.132 4.208 4.340 0.000 0.000 0.208 26 L C 2.620 179.556 176.870 0.111 0.000 1.085 26 L CA 1.669 56.558 54.840 0.081 0.000 0.755 26 L CB -0.916 41.124 42.059 -0.031 0.000 0.904 26 L HN 0.339 nan 8.230 nan 0.000 0.435 27 T N 0.456 115.062 114.554 0.087 0.000 2.684 27 T HA -0.189 4.161 4.350 0.000 0.000 0.267 27 T C 1.942 176.719 174.700 0.128 0.000 1.036 27 T CA 1.406 63.560 62.100 0.090 0.000 1.148 27 T CB -0.283 68.630 68.868 0.074 0.000 0.863 27 T HN 0.193 nan 8.240 nan 0.000 0.436 28 L N -0.537 120.800 121.223 0.190 0.000 2.046 28 L HA -0.082 4.258 4.340 0.000 0.000 0.208 28 L C 2.378 179.390 176.870 0.236 0.000 1.077 28 L CA 1.428 56.438 54.840 0.283 0.000 0.747 28 L CB -0.646 41.656 42.059 0.404 0.000 0.896 28 L HN 0.229 nan 8.230 nan 0.000 0.432 29 Y N 0.825 121.062 120.300 -0.105 0.000 2.128 29 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 29 Y C 2.377 178.178 175.900 -0.165 0.000 1.154 29 Y CA 1.494 59.244 58.100 -0.584 0.000 1.149 29 Y CB -0.214 37.915 38.460 -0.552 0.000 0.976 29 Y HN 0.003 nan 8.280 nan 0.000 0.505 30 I N -0.371 120.172 120.570 -0.046 0.000 2.179 30 I HA -0.350 3.820 4.170 0.000 0.000 0.242 30 I C 2.319 178.415 176.117 -0.036 0.000 1.088 30 I CA 1.670 62.936 61.300 -0.057 0.000 1.357 30 I CB -0.439 37.581 38.000 0.033 0.000 1.051 30 I HN 0.199 nan 8.210 nan 0.000 0.409 31 I N -0.373 120.217 120.570 0.035 0.000 2.194 31 I HA -0.372 3.798 4.170 0.000 0.000 0.246 31 I C 2.586 178.757 176.117 0.091 0.000 1.093 31 I CA 1.701 63.044 61.300 0.071 0.000 1.355 31 I CB -0.538 37.530 38.000 0.114 0.000 1.046 31 I HN 0.232 nan 8.210 nan 0.000 0.413 32 Y N 1.123 121.404 120.300 -0.032 0.000 2.097 32 Y HA -0.316 4.234 4.550 0.000 0.000 0.282 32 Y C 2.583 178.456 175.900 -0.045 0.000 1.152 32 Y CA 1.801 59.902 58.100 0.001 0.000 1.136 32 Y CB -0.113 38.340 38.460 -0.012 0.000 0.975 32 Y HN 0.006 nan 8.280 nan 0.000 0.498 33 M N -0.923 118.547 119.600 -0.217 0.000 2.077 33 M HA -0.175 4.305 4.480 0.000 0.000 0.261 33 M C 2.247 178.588 176.300 0.068 0.000 1.070 33 M CA 1.326 56.532 55.300 -0.156 0.000 1.125 33 M CB -1.468 31.036 32.600 -0.161 0.000 1.339 33 M HN 0.219 nan 8.290 nan 0.000 0.409 34 V N 0.736 120.693 119.914 0.072 0.000 2.282 34 V HA -0.248 3.873 4.120 0.000 0.000 0.249 34 V C 2.673 178.791 176.094 0.039 0.000 1.057 34 V CA 2.236 64.596 62.300 0.101 0.000 1.032 34 V CB -1.865 29.979 31.823 0.036 0.000 0.645 34 V HN 0.611 nan 8.190 nan 0.000 0.447 35 G N -0.841 107.946 108.800 -0.022 0.000 2.469 35 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 35 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 35 G C 1.521 176.336 174.900 -0.142 0.000 1.150 35 G CA 1.252 46.314 45.100 -0.062 0.000 0.763 35 G HN 0.517 nan 8.290 nan 0.000 0.561 36 F N 0.834 120.534 119.950 -0.416 0.000 2.075 36 F HA 0.057 4.584 4.527 0.000 0.000 0.297 36 F C 2.309 177.835 175.800 -0.458 0.000 1.113 36 F CA 1.167 58.774 58.000 -0.654 0.000 1.218 36 F CB -0.466 37.702 39.000 -1.387 0.000 0.984 36 F HN 0.103 nan 8.300 nan 0.000 0.472 37 F N 0.824 120.472 119.950 -0.503 0.000 2.126 37 F HA -0.113 4.414 4.527 0.000 0.000 0.299 37 F C 2.594 178.178 175.800 -0.359 0.000 1.096 37 F CA 1.505 59.236 58.000 -0.448 0.000 1.255 37 F CB -1.306 37.601 39.000 -0.154 0.000 0.997 37 F HN 0.094 nan 8.300 nan 0.000 0.479 38 A N -1.018 121.763 122.820 -0.065 0.000 2.168 38 A HA -0.055 4.265 4.320 0.000 0.000 0.215 38 A C 1.777 179.281 177.584 -0.133 0.000 1.152 38 A CA 1.785 53.774 52.037 -0.080 0.000 0.716 38 A CB -1.000 17.971 19.000 -0.049 0.000 0.794 38 A HN 0.399 nan 8.150 nan 0.000 0.465 39 T N -4.309 110.111 114.554 -0.222 0.000 3.087 39 T HA 0.108 4.459 4.350 0.000 0.000 0.283 39 T C 1.509 176.046 174.700 -0.271 0.000 0.956 39 T CA 0.772 62.753 62.100 -0.199 0.000 0.894 39 T CB -0.378 68.399 68.868 -0.151 0.000 1.160 39 T HN 0.462 nan 8.240 nan 0.000 0.532 40 S N 1.290 116.715 115.700 -0.459 0.000 2.406 40 S HA 0.418 4.888 4.470 0.000 0.000 0.228 40 S C 1.806 176.253 174.600 -0.254 0.000 1.020 40 S CA 0.772 58.661 58.200 -0.518 0.000 0.965 40 S CB -0.970 61.623 63.200 -1.013 0.000 0.798 40 S HN 1.496 nan 8.310 nan 0.000 0.488 41 G N 1.764 110.446 108.800 -0.197 0.000 2.528 41 G HA2 -0.244 3.716 3.960 0.000 0.000 0.262 41 G HA3 -0.244 3.716 3.960 0.000 0.000 0.262 41 G C -0.675 174.172 174.900 -0.088 0.000 1.200 41 G CA -0.108 44.925 45.100 -0.110 0.000 0.951 41 G HN 0.513 nan 8.290 nan 0.000 0.566 42 E N 0.251 120.422 120.200 -0.049 0.000 2.868 42 E HA 0.017 4.368 4.350 0.000 0.000 0.246 42 E C 0.192 176.787 176.600 -0.008 0.000 0.962 42 E CA 0.178 56.565 56.400 -0.021 0.000 0.955 42 E CB 0.533 30.231 29.700 -0.003 0.000 0.903 42 E HN 0.417 nan 8.360 nan 0.000 0.524 43 L N 5.007 126.229 121.223 -0.002 0.000 2.399 43 L HA 0.034 4.374 4.340 0.000 0.000 0.257 43 L C 0.617 177.527 176.870 0.066 0.000 1.236 43 L CA 0.157 55.015 54.840 0.029 0.000 1.144 43 L CB -0.156 41.900 42.059 -0.006 0.000 1.379 43 L HN 0.393 nan 8.230 nan 0.000 0.414 44 T N -1.401 113.220 114.554 0.112 0.000 2.849 44 T HA 0.070 4.420 4.350 0.000 0.000 0.284 44 T C 1.136 175.987 174.700 0.252 0.000 1.004 44 T CA -0.155 62.035 62.100 0.150 0.000 1.021 44 T CB 0.614 69.560 68.868 0.130 0.000 1.013 44 T HN 0.378 nan 8.240 nan 0.000 0.527 45 Y N 0.818 121.201 120.300 0.138 0.000 2.165 45 Y HA -0.095 4.455 4.550 0.000 0.000 0.286 45 Y C 2.539 178.586 175.900 0.245 0.000 1.155 45 Y CA 2.306 60.528 58.100 0.203 0.000 1.164 45 Y CB -0.425 38.116 38.460 0.135 0.000 0.978 45 Y HN 0.966 nan 8.280 nan 0.000 0.513 46 E N -0.263 119.991 120.200 0.090 0.000 2.085 46 E HA -0.219 4.131 4.350 0.000 0.000 0.194 46 E C 2.217 178.835 176.600 0.030 0.000 0.994 46 E CA 2.270 58.662 56.400 -0.014 0.000 0.801 46 E CB -0.321 29.421 29.700 0.068 0.000 0.743 46 E HN 0.465 nan 8.360 nan 0.000 0.453 47 V N -0.913 119.082 119.914 0.136 0.000 2.591 47 V HA -0.126 3.994 4.120 0.000 0.000 0.249 47 V C 2.054 178.331 176.094 0.304 0.000 1.053 47 V CA 1.477 63.893 62.300 0.194 0.000 1.068 47 V CB -0.986 30.959 31.823 0.204 0.000 0.689 47 V HN 0.507 nan 8.190 nan 0.000 0.462 48 W N 0.506 121.891 121.300 0.141 0.000 2.378 48 W HA -0.153 4.507 4.660 0.000 0.000 0.313 48 W C 2.343 178.975 176.519 0.188 0.000 1.197 48 W CA 1.938 59.421 57.345 0.231 0.000 1.304 48 W CB -0.086 29.510 29.460 0.227 0.000 1.148 48 W HN 0.323 nan 8.180 nan 0.000 0.494 49 I N 1.310 121.881 120.570 0.001 0.000 2.286 49 I HA -0.198 3.973 4.170 0.000 0.000 0.248 49 I C 2.643 178.691 176.117 -0.114 0.000 1.115 49 I CA 1.940 63.139 61.300 -0.168 0.000 1.392 49 I CB -0.912 36.855 38.000 -0.388 0.000 1.065 49 I HN 0.030 nan 8.210 nan 0.000 0.418 50 G N 0.427 109.189 108.800 -0.064 0.000 2.476 50 G HA2 -0.381 3.579 3.960 0.000 0.000 0.218 50 G HA3 -0.381 3.579 3.960 0.000 0.000 0.218 50 G C 1.577 176.430 174.900 -0.077 0.000 1.164 50 G CA 1.115 46.192 45.100 -0.039 0.000 0.768 50 G HN 0.466 nan 8.290 nan 0.000 0.560 51 F N 0.372 120.137 119.950 -0.309 0.000 2.186 51 F HA 0.203 4.731 4.527 0.000 0.000 0.299 51 F C 1.879 177.273 175.800 -0.677 0.000 1.090 51 F CA 0.674 58.305 58.000 -0.615 0.000 1.307 51 F CB -0.076 38.181 39.000 -1.238 0.000 1.019 51 F HN 0.099 nan 8.300 nan 0.000 0.489 52 F N -0.175 119.374 119.950 -0.669 0.000 2.789 52 F HA 0.266 4.793 4.527 0.000 0.000 0.300 52 F C 2.274 177.832 175.800 -0.402 0.000 1.132 52 F CA 0.580 58.190 58.000 -0.651 0.000 1.404 52 F CB -0.712 37.916 39.000 -0.619 0.000 1.114 52 F HN 0.056 nan 8.300 nan 0.000 0.584 53 A N -0.698 122.023 122.820 -0.166 0.000 1.968 53 A HA -0.079 4.241 4.320 0.000 0.000 0.217 53 A C 1.580 179.086 177.584 -0.130 0.000 1.169 53 A CA 0.779 52.746 52.037 -0.117 0.000 0.638 53 A CB -0.758 18.190 19.000 -0.088 0.000 0.812 53 A HN 0.206 nan 8.150 nan 0.000 0.446 54 S N -0.066 115.522 115.700 -0.187 0.000 2.537 54 S HA 0.345 4.815 4.470 0.000 0.000 0.286 54 S C 1.292 175.827 174.600 -0.109 0.000 1.299 54 S CA 0.166 58.288 58.200 -0.130 0.000 1.067 54 S CB 0.986 64.105 63.200 -0.135 0.000 0.864 54 S HN 0.890 nan 8.310 nan 0.000 0.494 55 A N 5.362 128.153 122.820 -0.048 0.000 1.940 55 A HA -0.038 4.282 4.320 0.000 0.000 0.219 55 A C 1.759 179.314 177.584 -0.048 0.000 1.176 55 A CA 1.650 53.659 52.037 -0.047 0.000 0.631 55 A CB -1.058 17.930 19.000 -0.019 0.000 0.814 55 A HN 0.995 nan 8.150 nan 0.000 0.446 56 F N 1.269 121.138 119.950 -0.134 0.000 2.095 56 F HA -0.196 4.331 4.527 0.000 0.000 0.298 56 F C 2.604 178.305 175.800 -0.164 0.000 1.104 56 F CA 2.383 60.294 58.000 -0.148 0.000 1.232 56 F CB -0.582 38.352 39.000 -0.110 0.000 0.987 56 F HN 0.228 nan 8.300 nan 0.000 0.475 57 T N 0.315 114.799 114.554 -0.115 0.000 2.777 57 T HA -0.161 4.189 4.350 0.000 0.000 0.266 57 T C 1.940 176.503 174.700 -0.228 0.000 1.040 57 T CA 1.458 63.383 62.100 -0.292 0.000 1.141 57 T CB -0.196 68.138 68.868 -0.889 0.000 0.868 57 T HN 0.228 nan 8.240 nan 0.000 0.444 58 K N 0.656 120.933 120.400 -0.204 0.000 2.002 58 K HA -0.059 4.261 4.320 0.000 0.000 0.209 58 K C 2.379 178.872 176.600 -0.179 0.000 1.048 58 K CA 1.133 57.325 56.287 -0.160 0.000 0.930 58 K CB -0.639 31.775 32.500 -0.143 0.000 0.714 58 K HN 0.142 nan 8.250 nan 0.000 0.438 59 V N 1.373 121.165 119.914 -0.203 0.000 2.261 59 V HA -0.253 3.868 4.120 0.000 0.000 0.246 59 V C 2.039 178.024 176.094 -0.182 0.000 1.047 59 V CA 1.745 63.914 62.300 -0.218 0.000 1.015 59 V CB -0.533 31.132 31.823 -0.264 0.000 0.642 59 V HN 0.286 nan 8.190 nan 0.000 0.446 60 F N 0.681 120.361 119.950 -0.449 0.000 2.126 60 F HA -0.276 4.251 4.527 0.000 0.000 0.299 60 F C 2.580 178.192 175.800 -0.312 0.000 1.096 60 F CA 1.761 59.519 58.000 -0.402 0.000 1.255 60 F CB -0.030 38.634 39.000 -0.560 0.000 0.997 60 F HN 0.191 nan 8.300 nan 0.000 0.479 61 T N 1.151 115.685 114.554 -0.035 0.000 2.746 61 T HA -0.192 4.158 4.350 0.000 0.000 0.267 61 T C 1.875 176.415 174.700 -0.267 0.000 1.039 61 T CA 1.404 63.377 62.100 -0.211 0.000 1.142 61 T CB -0.439 68.451 68.868 0.036 0.000 0.866 61 T HN 0.204 nan 8.240 nan 0.000 0.444 62 L N 0.348 121.449 121.223 -0.204 0.000 2.093 62 L HA 0.002 4.342 4.340 0.000 0.000 0.208 62 L C 2.394 179.271 176.870 0.011 0.000 1.085 62 L CA 0.589 55.311 54.840 -0.196 0.000 0.755 62 L CB -0.525 41.309 42.059 -0.374 0.000 0.904 62 L HN 0.203 nan 8.230 nan 0.000 0.435 63 L N 0.246 121.467 121.223 -0.004 0.000 2.042 63 L HA -0.168 4.173 4.340 0.000 0.000 0.210 63 L C 2.607 179.500 176.870 0.038 0.000 1.076 63 L CA 2.027 56.907 54.840 0.066 0.000 0.749 63 L CB -0.690 41.378 42.059 0.015 0.000 0.893 63 L HN 0.150 nan 8.230 nan 0.000 0.432 64 A N -0.486 122.228 122.820 -0.177 0.000 1.902 64 A HA -0.164 4.156 4.320 0.000 0.000 0.217 64 A C 2.265 179.754 177.584 -0.159 0.000 1.181 64 A CA 1.987 53.827 52.037 -0.328 0.000 0.623 64 A CB -0.922 17.440 19.000 -1.063 0.000 0.818 64 A HN 0.514 nan 8.150 nan 0.000 0.443 65 L N -2.145 118.993 121.223 -0.143 0.000 2.046 65 L HA -0.177 4.163 4.340 0.000 0.000 0.208 65 L C 2.481 179.334 176.870 -0.028 0.000 1.077 65 L CA 1.303 56.097 54.840 -0.077 0.000 0.747 65 L CB -0.559 41.431 42.059 -0.115 0.000 0.896 65 L HN 0.376 nan 8.230 nan 0.000 0.432 66 F N -0.018 119.942 119.950 0.017 0.000 2.134 66 F HA -0.236 4.292 4.527 0.000 0.000 0.299 66 F C 2.752 178.584 175.800 0.053 0.000 1.097 66 F CA 1.714 59.744 58.000 0.051 0.000 1.264 66 F CB -0.524 38.502 39.000 0.044 0.000 1.001 66 F HN -0.020 nan 8.300 nan 0.000 0.479 67 S N 0.361 116.193 115.700 0.219 0.000 2.368 67 S HA -0.167 4.303 4.470 0.000 0.000 0.225 67 S C 2.117 176.804 174.600 0.145 0.000 1.030 67 S CA 1.286 59.575 58.200 0.149 0.000 0.999 67 S CB -0.556 62.693 63.200 0.082 0.000 0.844 67 S HN 0.272 nan 8.310 nan 0.000 0.459 68 I N 1.314 121.947 120.570 0.105 0.000 2.208 68 I HA -0.207 3.963 4.170 0.000 0.000 0.245 68 I C 2.338 178.578 176.117 0.205 0.000 1.097 68 I CA 0.855 62.239 61.300 0.139 0.000 1.363 68 I CB -0.387 37.683 38.000 0.116 0.000 1.051 68 I HN 0.242 nan 8.210 nan 0.000 0.413 69 L N 0.955 122.281 121.223 0.172 0.000 2.012 69 L HA -0.214 4.126 4.340 0.000 0.000 0.210 69 L C 2.303 179.312 176.870 0.232 0.000 1.073 69 L CA 1.962 56.900 54.840 0.164 0.000 0.748 69 L CB -0.494 41.612 42.059 0.079 0.000 0.891 69 L HN 0.130 nan 8.230 nan 0.000 0.431 70 I N -1.088 119.620 120.570 0.230 0.000 2.133 70 I HA -0.319 3.851 4.170 0.000 0.000 0.238 70 I C 2.579 178.836 176.117 0.232 0.000 1.074 70 I CA 1.734 63.170 61.300 0.228 0.000 1.342 70 I CB -0.569 37.533 38.000 0.170 0.000 1.053 70 I HN 0.437 nan 8.210 nan 0.000 0.404 71 H N 0.831 119.968 119.070 0.112 0.000 2.290 71 H HA -0.166 4.390 4.556 0.000 0.000 0.298 71 H C 2.163 177.546 175.328 0.092 0.000 1.087 71 H CA 2.066 58.159 56.048 0.074 0.000 1.291 71 H CB 0.048 29.849 29.762 0.064 0.000 1.369 71 H HN 0.328 nan 8.280 nan 0.000 0.492 72 A N 0.894 123.906 122.820 0.320 0.000 1.968 72 A HA -0.135 4.185 4.320 0.000 0.000 0.217 72 A C 2.392 180.118 177.584 0.237 0.000 1.169 72 A CA 0.927 53.120 52.037 0.260 0.000 0.638 72 A CB -1.305 17.862 19.000 0.280 0.000 0.812 72 A HN 0.839 nan 8.150 nan 0.000 0.446 73 W N 0.845 122.196 121.300 0.085 0.000 2.333 73 W HA -0.228 4.432 4.660 0.000 0.000 0.316 73 W C 1.600 178.174 176.519 0.092 0.000 1.215 73 W CA 1.788 59.177 57.345 0.073 0.000 1.278 73 W CB -0.258 29.226 29.460 0.041 0.000 1.154 73 W HN 0.317 nan 8.180 nan 0.000 0.486 74 I N 1.384 121.813 120.570 -0.235 0.000 2.208 74 I HA -0.250 3.920 4.170 0.000 0.000 0.245 74 I C 2.762 178.748 176.117 -0.218 0.000 1.097 74 I CA 1.807 62.887 61.300 -0.367 0.000 1.363 74 I CB -1.244 36.620 38.000 -0.226 0.000 1.051 74 I HN 0.091 nan 8.210 nan 0.000 0.413 75 G N 0.546 109.255 108.800 -0.152 0.000 2.394 75 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 75 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 75 G C 1.633 176.494 174.900 -0.065 0.000 1.165 75 G CA 0.326 45.367 45.100 -0.099 0.000 0.784 75 G HN 0.104 nan 8.290 nan 0.000 0.535 76 M N -0.721 118.856 119.600 -0.038 0.000 2.229 76 M HA 0.046 4.526 4.480 0.000 0.000 0.264 76 M C 2.127 178.353 176.300 -0.123 0.000 1.063 76 M CA 0.336 55.627 55.300 -0.015 0.000 1.114 76 M CB -1.037 31.629 32.600 0.110 0.000 1.387 76 M HN 0.578 nan 8.290 nan 0.000 0.420 77 W N 1.768 122.750 121.300 -0.531 0.000 2.402 77 W HA -0.160 4.500 4.660 0.000 0.000 0.286 77 W C 2.169 178.473 176.519 -0.358 0.000 1.221 77 W CA 1.332 58.294 57.345 -0.639 0.000 1.257 77 W CB -0.128 28.645 29.460 -1.145 0.000 1.120 77 W HN 0.292 nan 8.180 nan 0.000 0.551 78 Q N -0.306 119.392 119.800 -0.170 0.000 2.083 78 Q HA -0.178 4.163 4.340 0.000 0.000 0.198 78 Q C 2.158 177.932 176.000 -0.378 0.000 0.969 78 Q CA 1.985 57.624 55.803 -0.273 0.000 0.838 78 Q CB -0.567 28.130 28.738 -0.069 0.000 0.900 78 Q HN 0.179 nan 8.270 nan 0.000 0.436 79 V N 1.282 121.034 119.914 -0.270 0.000 2.287 79 V HA -0.280 3.840 4.120 0.000 0.000 0.248 79 V C 2.171 178.069 176.094 -0.328 0.000 1.053 79 V CA 1.697 63.837 62.300 -0.268 0.000 1.027 79 V CB -0.534 31.259 31.823 -0.050 0.000 0.646 79 V HN 0.346 nan 8.190 nan 0.000 0.447 80 L N 0.487 121.544 121.223 -0.277 0.000 2.093 80 L HA -0.125 4.215 4.340 0.000 0.000 0.208 80 L C 2.586 179.248 176.870 -0.346 0.000 1.085 80 L CA 1.909 56.612 54.840 -0.227 0.000 0.755 80 L CB -1.007 40.954 42.059 -0.163 0.000 0.904 80 L HN 0.554 nan 8.230 nan 0.000 0.435 81 T N -4.907 109.301 114.554 -0.577 0.000 3.160 81 T HA -0.055 4.295 4.350 0.000 0.000 0.257 81 T C 1.182 175.616 174.700 -0.444 0.000 1.147 81 T CA 0.567 62.318 62.100 -0.582 0.000 1.064 81 T CB -0.133 68.162 68.868 -0.955 0.000 0.949 81 T HN 0.185 nan 8.240 nan 0.000 0.526 82 D N 0.306 120.397 120.400 -0.515 0.000 2.262 82 D HA 0.102 4.742 4.640 0.000 0.000 0.212 82 D C 0.885 176.969 176.300 -0.360 0.000 0.964 82 D CA 0.834 54.502 54.000 -0.553 0.000 0.875 82 D CB 0.057 40.288 40.800 -0.948 0.000 0.996 82 D HN 0.479 nan 8.370 nan 0.000 0.497 83 Y N -0.294 119.943 120.300 -0.106 0.000 2.430 83 Y HA 0.278 4.828 4.550 0.000 0.000 0.248 83 Y C 0.493 176.354 175.900 -0.064 0.000 1.108 83 Y CA -0.327 57.730 58.100 -0.072 0.000 1.264 83 Y CB 0.755 39.181 38.460 -0.057 0.000 1.172 83 Y HN -0.307 nan 8.280 nan 0.000 0.520 84 V N 1.880 121.815 119.914 0.035 0.000 2.289 84 V HA 0.265 4.385 4.120 0.000 0.000 0.272 84 V C 0.636 176.716 176.094 -0.023 0.000 1.026 84 V CA -0.826 61.482 62.300 0.014 0.000 0.807 84 V CB 1.238 33.068 31.823 0.010 0.000 1.044 84 V HN 0.020 nan 8.190 nan 0.000 0.443 85 K N 2.800 123.195 120.400 -0.009 0.000 2.076 85 K HA 0.135 4.455 4.320 0.000 0.000 0.204 85 K C -1.279 175.315 176.600 -0.011 0.000 1.051 85 K CA 0.493 56.768 56.287 -0.019 0.000 0.949 85 K CB -0.935 31.559 32.500 -0.009 0.000 0.726 85 K HN 0.479 nan 8.250 nan 0.000 0.443 86 P HA 0.001 nan 4.420 nan 0.000 0.267 86 P C 0.795 178.100 177.300 0.008 0.000 1.209 86 P CA -0.021 63.082 63.100 0.005 0.000 0.763 86 P CB 0.527 32.232 31.700 0.008 0.000 0.816 87 L N 4.692 125.921 121.223 0.011 0.000 1.989 87 L HA -0.203 4.138 4.340 0.000 0.000 0.211 87 L C 2.184 179.071 176.870 0.027 0.000 1.071 87 L CA 2.482 57.334 54.840 0.020 0.000 0.749 87 L CB -1.288 40.785 42.059 0.024 0.000 0.890 87 L HN 0.450 nan 8.230 nan 0.000 0.431 88 A N -0.931 121.903 122.820 0.024 0.000 1.933 88 A HA -0.208 4.112 4.320 0.000 0.000 0.218 88 A C 2.239 179.840 177.584 0.028 0.000 1.175 88 A CA 1.942 53.994 52.037 0.026 0.000 0.628 88 A CB -1.002 18.010 19.000 0.020 0.000 0.814 88 A HN 0.495 nan 8.150 nan 0.000 0.444 89 L N -0.291 120.946 121.223 0.024 0.000 2.056 89 L HA -0.083 4.257 4.340 0.000 0.000 0.207 89 L C 2.429 179.320 176.870 0.034 0.000 1.078 89 L CA 2.362 57.217 54.840 0.025 0.000 0.749 89 L CB -0.582 41.489 42.059 0.020 0.000 0.901 89 L HN 0.458 nan 8.230 nan 0.000 0.433 90 R N -0.705 119.814 120.500 0.031 0.000 2.073 90 R HA -0.140 4.200 4.340 0.000 0.000 0.234 90 R C 2.299 178.644 176.300 0.074 0.000 1.134 90 R CA 1.939 58.060 56.100 0.036 0.000 0.952 90 R CB -0.389 29.915 30.300 0.007 0.000 0.850 90 R HN 0.437 nan 8.270 nan 0.000 0.433 91 L N 0.068 121.336 121.223 0.076 0.000 2.083 91 L HA -0.211 4.129 4.340 0.000 0.000 0.209 91 L C 2.612 179.531 176.870 0.082 0.000 1.083 91 L CA 0.955 55.855 54.840 0.099 0.000 0.752 91 L CB -0.371 41.736 42.059 0.081 0.000 0.899 91 L HN 0.300 nan 8.230 nan 0.000 0.433 92 M N -0.443 119.191 119.600 0.058 0.000 2.117 92 M HA -0.167 4.314 4.480 0.000 0.000 0.262 92 M C 2.373 178.705 176.300 0.053 0.000 1.065 92 M CA 1.719 57.045 55.300 0.043 0.000 1.114 92 M CB -0.934 31.684 32.600 0.031 0.000 1.361 92 M HN 0.242 nan 8.290 nan 0.000 0.408 93 L N -0.552 120.710 121.223 0.066 0.000 2.083 93 L HA -0.255 4.085 4.340 0.000 0.000 0.209 93 L C 2.498 179.443 176.870 0.126 0.000 1.083 93 L CA 1.248 56.136 54.840 0.080 0.000 0.752 93 L CB -0.550 41.554 42.059 0.075 0.000 0.899 93 L HN 0.394 nan 8.230 nan 0.000 0.433 94 Q N -0.629 119.276 119.800 0.175 0.000 2.119 94 Q HA -0.216 4.124 4.340 0.000 0.000 0.201 94 Q C 2.181 178.248 176.000 0.113 0.000 0.972 94 Q CA 1.155 57.138 55.803 0.300 0.000 0.847 94 Q CB -0.119 28.887 28.738 0.447 0.000 0.903 94 Q HN 0.320 nan 8.270 nan 0.000 0.433 95 L N -0.013 121.240 121.223 0.050 0.000 1.994 95 L HA -0.168 4.172 4.340 0.000 0.000 0.208 95 L C 2.077 178.927 176.870 -0.034 0.000 1.071 95 L CA 1.535 56.362 54.840 -0.022 0.000 0.745 95 L CB -0.631 41.422 42.059 -0.009 0.000 0.892 95 L HN 0.001 nan 8.230 nan 0.000 0.431 96 V N -0.052 119.862 119.914 -0.000 0.000 2.287 96 V HA -0.346 3.774 4.120 0.000 0.000 0.248 96 V C 2.525 178.604 176.094 -0.026 0.000 1.053 96 V CA 2.392 64.685 62.300 -0.011 0.000 1.027 96 V CB -0.496 31.334 31.823 0.011 0.000 0.646 96 V HN 0.457 nan 8.190 nan 0.000 0.447 97 I N -0.647 119.940 120.570 0.029 0.000 2.179 97 I HA -0.206 3.964 4.170 0.000 0.000 0.242 97 I C 2.329 178.425 176.117 -0.036 0.000 1.088 97 I CA 1.262 62.594 61.300 0.053 0.000 1.357 97 I CB -0.373 37.762 38.000 0.225 0.000 1.051 97 I HN 0.135 nan 8.210 nan 0.000 0.409 98 V N 0.153 119.993 119.914 -0.124 0.000 2.358 98 V HA -0.223 3.897 4.120 0.000 0.000 0.246 98 V C 2.416 178.378 176.094 -0.219 0.000 1.047 98 V CA 1.451 63.575 62.300 -0.292 0.000 1.035 98 V CB -0.383 31.119 31.823 -0.534 0.000 0.658 98 V HN 0.230 nan 8.190 nan 0.000 0.452 99 V N 0.412 120.224 119.914 -0.170 0.000 2.287 99 V HA -0.282 3.838 4.120 0.000 0.000 0.248 99 V C 2.737 178.718 176.094 -0.188 0.000 1.053 99 V CA 2.115 64.327 62.300 -0.148 0.000 1.027 99 V CB -1.161 30.600 31.823 -0.103 0.000 0.646 99 V HN 0.564 nan 8.190 nan 0.000 0.447 100 A N -0.338 122.342 122.820 -0.235 0.000 1.908 100 A HA -0.180 4.140 4.320 0.000 0.000 0.218 100 A C 2.216 179.362 177.584 -0.730 0.000 1.181 100 A CA 1.927 53.712 52.037 -0.421 0.000 0.627 100 A CB -0.543 18.224 19.000 -0.387 0.000 0.818 100 A HN 0.514 nan 8.150 nan 0.000 0.445 101 L N -0.677 120.250 121.223 -0.492 0.000 2.056 101 L HA -0.144 4.196 4.340 0.000 0.000 0.207 101 L C 2.523 179.283 176.870 -0.183 0.000 1.078 101 L CA 1.002 55.625 54.840 -0.361 0.000 0.749 101 L CB -0.531 41.462 42.059 -0.110 0.000 0.901 101 L HN 0.246 nan 8.230 nan 0.000 0.433 102 V N -0.851 118.961 119.914 -0.169 0.000 2.343 102 V HA -0.236 3.884 4.120 0.000 0.000 0.247 102 V C 2.421 178.478 176.094 -0.061 0.000 1.051 102 V CA 1.423 63.653 62.300 -0.117 0.000 1.036 102 V CB -0.262 31.490 31.823 -0.118 0.000 0.654 102 V HN 0.190 nan 8.190 nan 0.000 0.451 103 V N -0.917 118.956 119.914 -0.068 0.000 2.392 103 V HA -0.267 3.853 4.120 0.000 0.000 0.249 103 V C 2.327 178.534 176.094 0.188 0.000 1.059 103 V CA 1.907 64.222 62.300 0.025 0.000 1.051 103 V CB -0.792 31.021 31.823 -0.017 0.000 0.658 103 V HN 0.479 nan 8.190 nan 0.000 0.455 104 Y N 0.078 120.396 120.300 0.031 0.000 2.114 104 Y HA -0.210 4.340 4.550 0.000 0.000 0.282 104 Y C 2.580 178.507 175.900 0.045 0.000 1.165 104 Y CA 1.205 59.340 58.100 0.058 0.000 1.148 104 Y CB -1.345 37.133 38.460 0.030 0.000 0.972 104 Y HN 0.097 nan 8.280 nan 0.000 0.504 105 V N 0.147 120.141 119.914 0.134 0.000 2.358 105 V HA -0.281 3.839 4.120 0.000 0.000 0.246 105 V C 2.370 178.555 176.094 0.153 0.000 1.047 105 V CA 1.718 64.012 62.300 -0.010 0.000 1.035 105 V CB -0.689 30.946 31.823 -0.313 0.000 0.658 105 V HN 0.310 nan 8.190 nan 0.000 0.452 106 I N -1.198 119.453 120.570 0.136 0.000 2.252 106 I HA -0.238 3.932 4.170 0.000 0.000 0.245 106 I C 2.463 178.716 176.117 0.227 0.000 1.102 106 I CA 1.785 63.181 61.300 0.159 0.000 1.385 106 I CB -0.503 37.534 38.000 0.061 0.000 1.064 106 I HN 0.323 nan 8.210 nan 0.000 0.414 107 Y N 2.181 122.542 120.300 0.101 0.000 2.207 107 Y HA -0.200 4.350 4.550 0.000 0.000 0.287 107 Y C 2.390 178.335 175.900 0.075 0.000 1.156 107 Y CA 1.344 59.495 58.100 0.085 0.000 1.182 107 Y CB -0.906 37.604 38.460 0.083 0.000 0.979 107 Y HN 0.094 nan 8.280 nan 0.000 0.521 108 G N -0.541 108.274 108.800 0.025 0.000 2.491 108 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 108 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 108 G C 1.650 176.468 174.900 -0.137 0.000 1.180 108 G CA 1.134 46.167 45.100 -0.112 0.000 0.774 108 G HN 0.440 nan 8.290 nan 0.000 0.562 109 F N 0.388 120.283 119.950 -0.091 0.000 2.120 109 F HA -0.117 4.410 4.527 0.000 0.000 0.300 109 F C 2.910 178.656 175.800 -0.090 0.000 1.095 109 F CA 1.142 59.103 58.000 -0.065 0.000 1.249 109 F CB -0.366 38.616 39.000 -0.029 0.000 0.995 109 F HN -0.003 nan 8.300 nan 0.000 0.480 110 V N -1.181 118.776 119.914 0.072 0.000 2.427 110 V HA -0.216 3.904 4.120 0.000 0.000 0.248 110 V C 2.163 178.183 176.094 -0.124 0.000 1.051 110 V CA 1.210 63.502 62.300 -0.013 0.000 1.048 110 V CB -0.367 31.456 31.823 0.001 0.000 0.666 110 V HN 0.142 nan 8.190 nan 0.000 0.456 111 V N 0.413 120.162 119.914 -0.275 0.000 2.323 111 V HA -0.173 3.947 4.120 0.000 0.000 0.244 111 V C 2.541 178.525 176.094 -0.183 0.000 1.041 111 V CA 2.190 64.309 62.300 -0.301 0.000 1.025 111 V CB -0.010 31.530 31.823 -0.472 0.000 0.656 111 V HN 0.554 nan 8.190 nan 0.000 0.451 112 V N -2.058 117.758 119.914 -0.164 0.000 2.453 112 V HA -0.146 3.974 4.120 0.000 0.000 0.247 112 V C 2.523 178.571 176.094 -0.078 0.000 1.048 112 V CA 2.226 64.450 62.300 -0.126 0.000 1.049 112 V CB -1.571 30.161 31.823 -0.151 0.000 0.672 112 V HN 0.609 nan 8.190 nan 0.000 0.457 113 W N 0.755 122.030 121.300 -0.042 0.000 2.341 113 W HA 0.131 4.791 4.660 0.000 0.000 0.283 113 W C 2.371 178.883 176.519 -0.012 0.000 1.215 113 W CA 1.088 58.433 57.345 -0.000 0.000 1.211 113 W CB -1.307 28.182 29.460 0.048 0.000 1.131 113 W HN 0.604 nan 8.180 nan 0.000 0.552 114 G N -0.416 108.366 108.800 -0.031 0.000 2.985 114 G HA2 0.324 4.284 3.960 0.000 0.000 0.209 114 G HA3 0.324 4.284 3.960 0.000 0.000 0.209 114 G C 0.510 175.400 174.900 -0.017 0.000 1.165 114 G CA 0.887 45.976 45.100 -0.019 0.000 0.776 114 G HN 0.336 nan 8.290 nan 0.000 0.541 115 V N 0.000 119.894 119.914 -0.033 0.000 2.409 115 V HA 0.000 4.120 4.120 0.000 0.000 0.244 115 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 115 V CB 0.000 31.787 31.823 -0.061 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556