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 2ws3_1_H DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI HAWIGMWQVL TDFVKPLALR 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 0.000 175.529 175.510 0.031 0.000 1.280 11 N CA 0.000 53.051 53.050 0.001 0.000 0.885 11 N CB 0.000 38.488 38.487 0.001 0.000 1.341 12 G N -0.396 108.426 108.800 0.037 0.000 2.403 12 G HA2 -0.073 3.887 3.960 0.000 0.000 0.216 12 G HA3 -0.073 3.887 3.960 0.000 0.000 0.216 12 G C 1.025 175.977 174.900 0.088 0.000 1.154 12 G CA 1.182 46.316 45.100 0.056 0.000 0.784 12 G HN 0.330 nan 8.290 nan 0.000 0.538 13 V N 0.318 120.276 119.914 0.074 0.000 2.295 13 V HA -0.221 3.900 4.120 0.000 0.000 0.246 13 V C 2.382 178.588 176.094 0.187 0.000 1.049 13 V CA 2.041 64.398 62.300 0.094 0.000 1.024 13 V CB -0.785 31.067 31.823 0.049 0.000 0.648 13 V HN 0.521 nan 8.190 nan 0.000 0.447 14 H N 0.073 119.174 119.070 0.051 0.000 2.265 14 H HA -0.244 4.312 4.556 0.000 0.000 0.295 14 H C 2.280 177.636 175.328 0.046 0.000 1.084 14 H CA 2.300 58.372 56.048 0.041 0.000 1.261 14 H CB -0.003 29.762 29.762 0.005 0.000 1.360 14 H HN 0.393 nan 8.280 nan 0.000 0.487 15 D N -0.136 120.293 120.400 0.047 0.000 2.133 15 D HA -0.177 4.463 4.640 0.000 0.000 0.195 15 D C 2.026 178.330 176.300 0.008 0.000 0.997 15 D CA 1.024 55.002 54.000 -0.037 0.000 0.840 15 D CB -0.679 40.104 40.800 -0.028 0.000 0.947 15 D HN 0.345 nan 8.370 nan 0.000 0.452 16 F N 0.655 120.574 119.950 -0.052 0.000 2.134 16 F HA -0.084 4.443 4.527 0.000 0.000 0.299 16 F C 2.091 177.867 175.800 -0.039 0.000 1.097 16 F CA 1.115 59.094 58.000 -0.035 0.000 1.264 16 F CB -0.054 38.940 39.000 -0.009 0.000 1.001 16 F HN -0.084 nan 8.300 nan 0.000 0.479 17 I N -0.274 120.367 120.570 0.117 0.000 2.286 17 I HA -0.273 3.897 4.170 0.000 0.000 0.245 17 I C 2.304 178.362 176.117 -0.098 0.000 1.104 17 I CA 0.959 62.267 61.300 0.014 0.000 1.397 17 I CB -0.496 37.557 38.000 0.088 0.000 1.072 17 I HN 0.155 nan 8.210 nan 0.000 0.417 18 L N -0.001 121.136 121.223 -0.143 0.000 2.042 18 L HA -0.219 4.122 4.340 0.000 0.000 0.210 18 L C 2.615 179.428 176.870 -0.094 0.000 1.076 18 L CA 1.095 55.849 54.840 -0.144 0.000 0.749 18 L CB -0.547 41.379 42.059 -0.223 0.000 0.893 18 L HN 0.079 nan 8.230 nan 0.000 0.432 19 V N -0.075 119.747 119.914 -0.153 0.000 2.233 19 V HA -0.345 3.775 4.120 0.000 0.000 0.247 19 V C 2.626 178.685 176.094 -0.059 0.000 1.050 19 V CA 2.032 64.223 62.300 -0.181 0.000 1.010 19 V CB -0.502 31.138 31.823 -0.305 0.000 0.637 19 V HN 0.401 nan 8.190 nan 0.000 0.444 20 R N -0.268 120.128 120.500 -0.174 0.000 2.096 20 R HA -0.087 4.253 4.340 0.000 0.000 0.235 20 R C 2.343 178.625 176.300 -0.030 0.000 1.127 20 R CA 1.422 57.444 56.100 -0.130 0.000 0.968 20 R CB -0.639 29.495 30.300 -0.278 0.000 0.861 20 R HN 0.576 nan 8.270 nan 0.000 0.440 21 A N 0.474 123.279 122.820 -0.025 0.000 1.858 21 A HA -0.196 4.124 4.320 0.000 0.000 0.216 21 A C 2.246 179.858 177.584 0.047 0.000 1.190 21 A CA 2.127 54.170 52.037 0.010 0.000 0.617 21 A CB -1.224 17.776 19.000 -0.001 0.000 0.827 21 A HN 0.501 nan 8.150 nan 0.000 0.443 22 T N -1.896 112.705 114.554 0.079 0.000 2.881 22 T HA 0.042 4.392 4.350 0.000 0.000 0.270 22 T C 1.865 176.623 174.700 0.098 0.000 1.068 22 T CA 1.669 63.839 62.100 0.116 0.000 1.131 22 T CB -0.560 68.419 68.868 0.185 0.000 0.871 22 T HN 0.591 nan 8.240 nan 0.000 0.479 23 A N 1.621 124.521 122.820 0.134 0.000 1.902 23 A HA 0.119 4.439 4.320 0.000 0.000 0.217 23 A C 2.357 179.966 177.584 0.043 0.000 1.181 23 A CA 1.322 53.391 52.037 0.054 0.000 0.623 23 A CB -0.780 18.291 19.000 0.118 0.000 0.818 23 A HN 0.598 nan 8.150 nan 0.000 0.443 24 I N -0.508 120.096 120.570 0.057 0.000 2.142 24 I HA -0.222 3.949 4.170 0.000 0.000 0.240 24 I C 2.372 178.549 176.117 0.100 0.000 1.078 24 I CA 1.242 62.582 61.300 0.067 0.000 1.343 24 I CB -0.528 37.505 38.000 0.055 0.000 1.046 24 I HN 0.147 nan 8.210 nan 0.000 0.405 25 V N 1.199 121.176 119.914 0.104 0.000 2.252 25 V HA -0.308 3.812 4.120 0.000 0.000 0.249 25 V C 2.437 178.646 176.094 0.192 0.000 1.056 25 V CA 1.941 64.337 62.300 0.160 0.000 1.022 25 V CB -0.615 31.283 31.823 0.124 0.000 0.641 25 V HN 0.378 nan 8.190 nan 0.000 0.445 26 L N -0.470 120.816 121.223 0.105 0.000 2.083 26 L HA -0.181 4.159 4.340 0.000 0.000 0.209 26 L C 2.620 179.559 176.870 0.114 0.000 1.083 26 L CA 1.924 56.815 54.840 0.085 0.000 0.752 26 L CB -0.922 41.124 42.059 -0.021 0.000 0.899 26 L HN 0.388 nan 8.230 nan 0.000 0.433 27 T N 0.187 114.795 114.554 0.090 0.000 2.708 27 T HA -0.157 4.193 4.350 0.000 0.000 0.266 27 T C 1.978 176.751 174.700 0.123 0.000 1.037 27 T CA 1.109 63.262 62.100 0.088 0.000 1.146 27 T CB -0.205 68.706 68.868 0.071 0.000 0.865 27 T HN 0.199 nan 8.240 nan 0.000 0.435 28 L N -0.326 121.007 121.223 0.183 0.000 2.079 28 L HA -0.125 4.216 4.340 0.000 0.000 0.210 28 L C 2.397 179.387 176.870 0.200 0.000 1.081 28 L CA 1.565 56.567 54.840 0.270 0.000 0.752 28 L CB -0.543 41.760 42.059 0.406 0.000 0.896 28 L HN 0.300 nan 8.230 nan 0.000 0.433 29 Y N 0.569 120.765 120.300 -0.174 0.000 2.200 29 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 29 Y C 2.369 178.153 175.900 -0.194 0.000 1.137 29 Y CA 1.375 59.063 58.100 -0.687 0.000 1.163 29 Y CB -0.122 37.983 38.460 -0.592 0.000 0.988 29 Y HN -0.003 nan 8.280 nan 0.000 0.518 30 I N -0.445 120.100 120.570 -0.041 0.000 2.179 30 I HA -0.329 3.841 4.170 0.000 0.000 0.242 30 I C 2.330 178.431 176.117 -0.026 0.000 1.088 30 I CA 1.434 62.707 61.300 -0.046 0.000 1.357 30 I CB -0.377 37.642 38.000 0.033 0.000 1.051 30 I HN 0.210 nan 8.210 nan 0.000 0.409 31 I N -0.175 120.414 120.570 0.033 0.000 2.145 31 I HA -0.407 3.763 4.170 0.000 0.000 0.244 31 I C 2.568 178.735 176.117 0.083 0.000 1.075 31 I CA 1.919 63.260 61.300 0.068 0.000 1.332 31 I CB -0.446 37.620 38.000 0.111 0.000 1.033 31 I HN 0.270 nan 8.210 nan 0.000 0.410 32 Y N 0.571 120.834 120.300 -0.061 0.000 2.224 32 Y HA -0.274 4.277 4.550 0.000 0.000 0.289 32 Y C 2.481 178.352 175.900 -0.048 0.000 1.146 32 Y CA 1.600 59.678 58.100 -0.038 0.000 1.182 32 Y CB 0.021 38.436 38.460 -0.075 0.000 0.983 32 Y HN 0.030 nan 8.280 nan 0.000 0.524 33 M N -1.102 118.400 119.600 -0.164 0.000 2.098 33 M HA -0.144 4.336 4.480 0.000 0.000 0.262 33 M C 2.264 178.666 176.300 0.170 0.000 1.072 33 M CA 1.099 56.366 55.300 -0.056 0.000 1.133 33 M CB -1.381 31.182 32.600 -0.062 0.000 1.344 33 M HN 0.186 nan 8.290 nan 0.000 0.414 34 V N 0.787 120.756 119.914 0.091 0.000 2.392 34 V HA -0.224 3.896 4.120 0.000 0.000 0.249 34 V C 2.593 178.725 176.094 0.063 0.000 1.059 34 V CA 2.112 64.465 62.300 0.089 0.000 1.051 34 V CB -1.523 30.308 31.823 0.013 0.000 0.658 34 V HN 0.610 nan 8.190 nan 0.000 0.455 35 G N -0.660 108.146 108.800 0.010 0.000 2.459 35 G HA2 -0.360 3.600 3.960 0.000 0.000 0.217 35 G HA3 -0.360 3.600 3.960 0.000 0.000 0.217 35 G C 1.526 176.382 174.900 -0.074 0.000 1.183 35 G CA 1.235 46.320 45.100 -0.026 0.000 0.776 35 G HN 0.534 nan 8.290 nan 0.000 0.552 36 F N 0.770 120.526 119.950 -0.323 0.000 2.075 36 F HA 0.029 4.556 4.527 0.000 0.000 0.297 36 F C 2.334 177.915 175.800 -0.366 0.000 1.113 36 F CA 1.368 59.063 58.000 -0.508 0.000 1.218 36 F CB -0.466 37.878 39.000 -1.093 0.000 0.984 36 F HN 0.093 nan 8.300 nan 0.000 0.472 37 F N 0.832 120.502 119.950 -0.465 0.000 2.154 37 F HA -0.168 4.359 4.527 0.000 0.000 0.301 37 F C 2.516 178.111 175.800 -0.341 0.000 1.087 37 F CA 1.605 59.351 58.000 -0.424 0.000 1.274 37 F CB -1.048 37.877 39.000 -0.124 0.000 1.009 37 F HN 0.126 nan 8.300 nan 0.000 0.485 38 A N -1.240 121.547 122.820 -0.055 0.000 2.218 38 A HA 0.074 4.394 4.320 0.000 0.000 0.209 38 A C 1.076 178.584 177.584 -0.126 0.000 1.168 38 A CA 1.171 53.166 52.037 -0.070 0.000 0.804 38 A CB -0.828 18.151 19.000 -0.036 0.000 0.834 38 A HN 0.259 nan 8.150 nan 0.000 0.482 39 T N -2.870 111.557 114.554 -0.212 0.000 3.630 39 T HA 0.432 4.782 4.350 0.000 0.000 0.238 39 T C 0.287 174.816 174.700 -0.284 0.000 1.195 39 T CA 0.337 62.320 62.100 -0.195 0.000 1.433 39 T CB -0.178 68.612 68.868 -0.131 0.000 0.940 39 T HN 0.404 nan 8.240 nan 0.000 0.641 40 S N -1.012 114.483 115.700 -0.341 0.000 2.661 40 S HA 0.601 5.071 4.470 0.000 0.000 0.275 40 S C 1.492 175.964 174.600 -0.212 0.000 1.075 40 S CA 0.219 58.208 58.200 -0.352 0.000 1.251 40 S CB 0.073 62.847 63.200 -0.710 0.000 1.167 40 S HN 1.452 nan 8.310 nan 0.000 0.648 41 G N 2.755 111.451 108.800 -0.173 0.000 2.536 41 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 41 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 41 G C -0.571 174.276 174.900 -0.088 0.000 1.152 41 G CA 0.137 45.175 45.100 -0.103 0.000 0.970 41 G HN 0.498 nan 8.290 nan 0.000 0.549 42 E N 1.091 121.257 120.200 -0.057 0.000 2.498 42 E HA 0.180 4.530 4.350 0.000 0.000 0.252 42 E C 0.239 176.821 176.600 -0.029 0.000 1.025 42 E CA 0.178 56.558 56.400 -0.034 0.000 0.938 42 E CB 0.529 30.220 29.700 -0.015 0.000 0.947 42 E HN 0.372 nan 8.360 nan 0.000 0.478 43 L N 3.825 125.032 121.223 -0.027 0.000 2.423 43 L HA 0.031 4.371 4.340 0.000 0.000 0.249 43 L C 1.040 177.933 176.870 0.039 0.000 1.276 43 L CA 0.129 54.969 54.840 -0.001 0.000 1.199 43 L CB -0.008 42.026 42.059 -0.040 0.000 1.407 43 L HN 0.303 nan 8.230 nan 0.000 0.410 44 T N -1.342 113.259 114.554 0.078 0.000 2.926 44 T HA -0.072 4.278 4.350 0.000 0.000 0.307 44 T C 1.291 176.110 174.700 0.198 0.000 1.059 44 T CA 0.078 62.249 62.100 0.119 0.000 1.122 44 T CB 0.460 69.391 68.868 0.105 0.000 0.972 44 T HN 0.460 nan 8.240 nan 0.000 0.545 45 Y N 2.838 123.197 120.300 0.098 0.000 2.181 45 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 45 Y C 2.328 178.362 175.900 0.224 0.000 1.179 45 Y CA 2.630 60.824 58.100 0.156 0.000 1.179 45 Y CB -0.060 38.458 38.460 0.097 0.000 0.973 45 Y HN 0.911 nan 8.280 nan 0.000 0.519 46 E N -0.472 119.809 120.200 0.136 0.000 2.076 46 E HA -0.138 4.212 4.350 0.000 0.000 0.190 46 E C 2.179 178.811 176.600 0.053 0.000 0.979 46 E CA 1.483 57.916 56.400 0.055 0.000 0.807 46 E CB -0.135 29.642 29.700 0.129 0.000 0.761 46 E HN 0.464 nan 8.360 nan 0.000 0.454 47 V N -0.911 119.079 119.914 0.126 0.000 2.719 47 V HA -0.087 4.033 4.120 0.000 0.000 0.252 47 V C 2.039 178.293 176.094 0.267 0.000 1.065 47 V CA 1.015 63.416 62.300 0.169 0.000 1.086 47 V CB -0.910 31.012 31.823 0.165 0.000 0.700 47 V HN 0.442 nan 8.190 nan 0.000 0.467 48 W N 0.811 122.158 121.300 0.080 0.000 2.380 48 W HA -0.126 4.534 4.660 0.000 0.000 0.317 48 W C 2.296 178.877 176.519 0.103 0.000 1.196 48 W CA 1.876 59.299 57.345 0.130 0.000 1.307 48 W CB -0.095 29.397 29.460 0.053 0.000 1.157 48 W HN 0.340 nan 8.180 nan 0.000 0.483 49 I N 1.451 121.969 120.570 -0.086 0.000 2.361 49 I HA -0.173 3.997 4.170 0.000 0.000 0.251 49 I C 2.500 178.544 176.117 -0.121 0.000 1.133 49 I CA 2.045 63.210 61.300 -0.225 0.000 1.413 49 I CB -0.810 36.943 38.000 -0.411 0.000 1.073 49 I HN 0.025 nan 8.210 nan 0.000 0.424 50 G N 0.070 108.836 108.800 -0.057 0.000 2.408 50 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 50 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 50 G C 1.534 176.396 174.900 -0.063 0.000 1.150 50 G CA 0.679 45.759 45.100 -0.033 0.000 0.776 50 G HN 0.461 nan 8.290 nan 0.000 0.542 51 F N 0.493 120.287 119.950 -0.260 0.000 2.146 51 F HA 0.173 4.700 4.527 0.000 0.000 0.298 51 F C 1.894 177.370 175.800 -0.541 0.000 1.096 51 F CA 0.843 58.543 58.000 -0.500 0.000 1.275 51 F CB -0.069 38.350 39.000 -0.968 0.000 1.008 51 F HN 0.100 nan 8.300 nan 0.000 0.480 52 F N -0.268 119.350 119.950 -0.554 0.000 2.789 52 F HA 0.234 4.761 4.527 0.000 0.000 0.300 52 F C 2.181 177.762 175.800 -0.365 0.000 1.132 52 F CA 0.602 58.268 58.000 -0.556 0.000 1.404 52 F CB -0.421 38.233 39.000 -0.577 0.000 1.114 52 F HN 0.058 nan 8.300 nan 0.000 0.584 53 A N -1.116 121.614 122.820 -0.150 0.000 2.178 53 A HA 0.040 4.360 4.320 0.000 0.000 0.211 53 A C 1.376 178.879 177.584 -0.136 0.000 1.157 53 A CA 0.275 52.245 52.037 -0.112 0.000 0.780 53 A CB -0.476 18.478 19.000 -0.077 0.000 0.828 53 A HN 0.136 nan 8.150 nan 0.000 0.476 54 S N 0.118 115.696 115.700 -0.205 0.000 2.533 54 S HA 0.377 4.847 4.470 0.000 0.000 0.282 54 S C 1.429 175.941 174.600 -0.147 0.000 1.304 54 S CA 0.134 58.233 58.200 -0.169 0.000 1.063 54 S CB 0.920 63.993 63.200 -0.211 0.000 0.881 54 S HN 0.810 nan 8.310 nan 0.000 0.493 55 A N 5.768 128.539 122.820 -0.081 0.000 1.892 55 A HA -0.098 4.222 4.320 0.000 0.000 0.218 55 A C 1.807 179.341 177.584 -0.083 0.000 1.188 55 A CA 1.976 53.966 52.037 -0.078 0.000 0.631 55 A CB -1.277 17.693 19.000 -0.050 0.000 0.822 55 A HN 1.013 nan 8.150 nan 0.000 0.447 56 F N 1.078 120.927 119.950 -0.168 0.000 2.087 56 F HA -0.248 4.279 4.527 0.000 0.000 0.299 56 F C 2.647 178.320 175.800 -0.212 0.000 1.100 56 F CA 2.510 60.402 58.000 -0.179 0.000 1.226 56 F CB -0.476 38.443 39.000 -0.136 0.000 0.983 56 F HN 0.241 nan 8.300 nan 0.000 0.479 57 T N 0.065 114.577 114.554 -0.070 0.000 2.737 57 T HA -0.182 4.168 4.350 0.000 0.000 0.265 57 T C 1.880 176.451 174.700 -0.214 0.000 1.038 57 T CA 1.604 63.547 62.100 -0.263 0.000 1.144 57 T CB -0.225 68.119 68.868 -0.873 0.000 0.866 57 T HN 0.211 nan 8.240 nan 0.000 0.434 58 K N 0.532 120.806 120.400 -0.210 0.000 2.020 58 K HA -0.096 4.224 4.320 0.000 0.000 0.212 58 K C 2.329 178.831 176.600 -0.163 0.000 1.050 58 K CA 1.227 57.416 56.287 -0.163 0.000 0.929 58 K CB -0.600 31.805 32.500 -0.159 0.000 0.714 58 K HN 0.123 nan 8.250 nan 0.000 0.443 59 V N 1.039 120.836 119.914 -0.196 0.000 2.237 59 V HA -0.252 3.868 4.120 0.000 0.000 0.245 59 V C 1.965 177.968 176.094 -0.152 0.000 1.046 59 V CA 1.781 63.952 62.300 -0.214 0.000 1.007 59 V CB -0.499 31.143 31.823 -0.302 0.000 0.638 59 V HN 0.296 nan 8.190 nan 0.000 0.445 60 F N 0.571 120.297 119.950 -0.374 0.000 2.202 60 F HA -0.263 4.264 4.527 0.000 0.000 0.301 60 F C 2.458 178.127 175.800 -0.218 0.000 1.082 60 F CA 1.584 59.406 58.000 -0.296 0.000 1.313 60 F CB 0.036 38.822 39.000 -0.358 0.000 1.024 60 F HN 0.226 nan 8.300 nan 0.000 0.495 61 T N 1.059 115.650 114.554 0.062 0.000 2.701 61 T HA -0.162 4.188 4.350 0.000 0.000 0.263 61 T C 1.927 176.523 174.700 -0.173 0.000 1.040 61 T CA 1.397 63.441 62.100 -0.093 0.000 1.147 61 T CB -0.512 68.412 68.868 0.093 0.000 0.865 61 T HN 0.194 nan 8.240 nan 0.000 0.426 62 L N 0.550 121.708 121.223 -0.109 0.000 2.046 62 L HA -0.042 4.298 4.340 0.000 0.000 0.208 62 L C 2.495 179.444 176.870 0.131 0.000 1.077 62 L CA 0.687 55.495 54.840 -0.053 0.000 0.747 62 L CB -0.732 41.217 42.059 -0.182 0.000 0.896 62 L HN 0.180 nan 8.230 nan 0.000 0.432 63 L N 0.631 121.903 121.223 0.081 0.000 2.021 63 L HA -0.260 4.080 4.340 0.000 0.000 0.215 63 L C 2.647 179.563 176.870 0.077 0.000 1.074 63 L CA 2.214 57.115 54.840 0.103 0.000 0.760 63 L CB -0.711 41.361 42.059 0.021 0.000 0.889 63 L HN 0.191 nan 8.230 nan 0.000 0.433 64 A N -1.037 121.707 122.820 -0.126 0.000 1.972 64 A HA -0.148 4.172 4.320 0.000 0.000 0.219 64 A C 2.282 179.793 177.584 -0.121 0.000 1.169 64 A CA 1.879 53.738 52.037 -0.297 0.000 0.635 64 A CB -0.805 17.536 19.000 -1.099 0.000 0.810 64 A HN 0.524 nan 8.150 nan 0.000 0.446 65 L N -2.259 118.923 121.223 -0.068 0.000 2.056 65 L HA -0.116 4.224 4.340 0.000 0.000 0.207 65 L C 2.413 179.304 176.870 0.035 0.000 1.078 65 L CA 1.102 55.935 54.840 -0.012 0.000 0.749 65 L CB -0.442 41.596 42.059 -0.034 0.000 0.901 65 L HN 0.386 nan 8.230 nan 0.000 0.433 66 F N -0.079 119.905 119.950 0.056 0.000 2.126 66 F HA -0.254 4.273 4.527 0.000 0.000 0.299 66 F C 2.754 178.595 175.800 0.069 0.000 1.096 66 F CA 1.702 59.745 58.000 0.072 0.000 1.255 66 F CB -0.585 38.452 39.000 0.061 0.000 0.997 66 F HN -0.017 nan 8.300 nan 0.000 0.479 67 S N 0.590 116.437 115.700 0.245 0.000 2.365 67 S HA -0.221 4.249 4.470 0.000 0.000 0.225 67 S C 2.104 176.805 174.600 0.168 0.000 1.039 67 S CA 1.704 60.003 58.200 0.165 0.000 1.033 67 S CB -0.680 62.576 63.200 0.094 0.000 0.887 67 S HN 0.306 nan 8.310 nan 0.000 0.447 68 I N 1.180 121.829 120.570 0.131 0.000 2.264 68 I HA -0.185 3.985 4.170 0.000 0.000 0.248 68 I C 2.323 178.566 176.117 0.210 0.000 1.111 68 I CA 0.664 62.062 61.300 0.162 0.000 1.382 68 I CB -0.466 37.621 38.000 0.146 0.000 1.060 68 I HN 0.213 nan 8.210 nan 0.000 0.418 69 L N 1.224 122.553 121.223 0.177 0.000 1.971 69 L HA -0.230 4.111 4.340 0.000 0.000 0.215 69 L C 2.372 179.383 176.870 0.235 0.000 1.072 69 L CA 2.051 56.987 54.840 0.160 0.000 0.758 69 L CB -0.505 41.609 42.059 0.092 0.000 0.889 69 L HN 0.116 nan 8.230 nan 0.000 0.433 70 I N -1.353 119.360 120.570 0.239 0.000 2.133 70 I HA -0.320 3.850 4.170 0.000 0.000 0.238 70 I C 2.565 178.819 176.117 0.228 0.000 1.074 70 I CA 1.703 63.146 61.300 0.237 0.000 1.342 70 I CB -0.591 37.517 38.000 0.179 0.000 1.053 70 I HN 0.457 nan 8.210 nan 0.000 0.404 71 H N 0.947 120.088 119.070 0.119 0.000 2.290 71 H HA -0.173 4.383 4.556 0.000 0.000 0.298 71 H C 2.208 177.597 175.328 0.102 0.000 1.087 71 H CA 2.068 58.165 56.048 0.081 0.000 1.291 71 H CB 0.035 29.839 29.762 0.070 0.000 1.369 71 H HN 0.314 nan 8.280 nan 0.000 0.492 72 A N 1.083 124.109 122.820 0.343 0.000 1.969 72 A HA -0.161 4.159 4.320 0.000 0.000 0.218 72 A C 2.426 180.164 177.584 0.257 0.000 1.169 72 A CA 1.115 53.325 52.037 0.289 0.000 0.635 72 A CB -1.381 17.786 19.000 0.278 0.000 0.810 72 A HN 0.857 nan 8.150 nan 0.000 0.445 73 W N 0.748 122.101 121.300 0.087 0.000 2.354 73 W HA -0.208 4.452 4.660 0.000 0.000 0.315 73 W C 1.648 178.228 176.519 0.101 0.000 1.206 73 W CA 1.645 59.035 57.345 0.075 0.000 1.290 73 W CB -0.265 29.220 29.460 0.042 0.000 1.152 73 W HN 0.310 nan 8.180 nan 0.000 0.489 74 I N 1.593 122.003 120.570 -0.266 0.000 2.091 74 I HA -0.290 3.880 4.170 0.000 0.000 0.239 74 I C 2.859 178.878 176.117 -0.163 0.000 1.061 74 I CA 1.980 63.070 61.300 -0.351 0.000 1.317 74 I CB -1.440 36.419 38.000 -0.235 0.000 1.031 74 I HN 0.105 nan 8.210 nan 0.000 0.401 75 G N 0.866 109.596 108.800 -0.116 0.000 2.529 75 G HA2 -0.300 3.661 3.960 0.000 0.000 0.219 75 G HA3 -0.300 3.661 3.960 0.000 0.000 0.219 75 G C 1.597 176.495 174.900 -0.003 0.000 1.177 75 G CA 0.913 45.981 45.100 -0.053 0.000 0.773 75 G HN 0.150 nan 8.290 nan 0.000 0.573 76 M N -0.931 118.692 119.600 0.038 0.000 2.159 76 M HA 0.021 4.501 4.480 0.000 0.000 0.263 76 M C 2.111 178.411 176.300 0.000 0.000 1.063 76 M CA 0.411 55.755 55.300 0.074 0.000 1.110 76 M CB -1.234 31.482 32.600 0.193 0.000 1.374 76 M HN 0.588 nan 8.290 nan 0.000 0.411 77 W N 1.590 122.667 121.300 -0.373 0.000 2.355 77 W HA -0.227 4.433 4.660 0.000 0.000 0.309 77 W C 2.389 178.753 176.519 -0.258 0.000 1.206 77 W CA 1.824 58.887 57.345 -0.471 0.000 1.284 77 W CB -0.451 28.458 29.460 -0.919 0.000 1.145 77 W HN 0.306 nan 8.180 nan 0.000 0.502 78 Q N -0.455 119.267 119.800 -0.131 0.000 2.061 78 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 78 Q C 2.176 177.990 176.000 -0.309 0.000 0.984 78 Q CA 2.384 58.029 55.803 -0.263 0.000 0.846 78 Q CB -0.690 28.015 28.738 -0.056 0.000 0.902 78 Q HN 0.205 nan 8.270 nan 0.000 0.421 79 V N 0.774 120.593 119.914 -0.158 0.000 2.343 79 V HA -0.261 3.859 4.120 0.000 0.000 0.247 79 V C 2.098 178.136 176.094 -0.093 0.000 1.051 79 V CA 1.565 63.827 62.300 -0.064 0.000 1.036 79 V CB -0.348 31.514 31.823 0.065 0.000 0.654 79 V HN 0.358 nan 8.190 nan 0.000 0.451 80 L N 0.260 121.394 121.223 -0.149 0.000 2.093 80 L HA -0.111 4.229 4.340 0.000 0.000 0.208 80 L C 2.463 179.176 176.870 -0.263 0.000 1.085 80 L CA 1.894 56.658 54.840 -0.127 0.000 0.755 80 L CB -0.890 41.115 42.059 -0.090 0.000 0.904 80 L HN 0.532 nan 8.230 nan 0.000 0.435 81 T N -5.159 109.086 114.554 -0.515 0.000 3.148 81 T HA -0.024 4.326 4.350 0.000 0.000 0.253 81 T C 1.101 175.530 174.700 -0.453 0.000 1.134 81 T CA 0.334 62.106 62.100 -0.547 0.000 1.051 81 T CB -0.097 68.225 68.868 -0.909 0.000 0.959 81 T HN 0.142 nan 8.240 nan 0.000 0.525 82 D N -0.135 119.965 120.400 -0.499 0.000 2.324 82 D HA 0.239 4.879 4.640 0.000 0.000 0.212 82 D C 0.873 176.756 176.300 -0.695 0.000 0.984 82 D CA 0.482 54.071 54.000 -0.685 0.000 0.885 82 D CB 0.154 40.359 40.800 -0.992 0.000 0.996 82 D HN 0.444 nan 8.370 nan 0.000 0.505 83 F N 0.005 119.892 119.950 -0.105 0.000 2.537 83 F HA 0.171 4.698 4.527 0.000 0.000 0.277 83 F C 1.022 176.786 175.800 -0.059 0.000 1.013 83 F CA -0.129 57.830 58.000 -0.069 0.000 1.332 83 F CB -0.071 38.897 39.000 -0.054 0.000 1.108 83 F HN -0.358 nan 8.300 nan 0.000 0.679 84 V N 3.580 123.558 119.914 0.107 0.000 2.326 84 V HA 0.077 4.198 4.120 0.000 0.000 0.249 84 V C 1.078 177.174 176.094 0.004 0.000 1.114 84 V CA -0.209 62.122 62.300 0.051 0.000 1.028 84 V CB 0.142 31.988 31.823 0.040 0.000 1.170 84 V HN 0.156 nan 8.190 nan 0.000 0.494 85 K N 4.021 124.427 120.400 0.010 0.000 2.067 85 K HA 0.132 4.452 4.320 0.000 0.000 0.203 85 K C -1.108 175.491 176.600 -0.002 0.000 1.048 85 K CA 0.455 56.737 56.287 -0.009 0.000 0.954 85 K CB -1.006 31.491 32.500 -0.004 0.000 0.737 85 K HN 0.504 nan 8.250 nan 0.000 0.444 86 P HA 0.000 nan 4.420 nan 0.000 0.268 86 P C 0.775 178.085 177.300 0.018 0.000 1.204 86 P CA -0.025 63.083 63.100 0.013 0.000 0.768 86 P CB 0.555 32.264 31.700 0.016 0.000 0.842 87 L N 4.211 125.447 121.223 0.021 0.000 2.005 87 L HA -0.135 4.205 4.340 0.000 0.000 0.207 87 L C 2.206 179.098 176.870 0.038 0.000 1.072 87 L CA 2.336 57.195 54.840 0.031 0.000 0.744 87 L CB -1.394 40.684 42.059 0.033 0.000 0.895 87 L HN 0.477 nan 8.230 nan 0.000 0.433 88 A N -0.287 122.552 122.820 0.032 0.000 1.870 88 A HA -0.311 4.009 4.320 0.000 0.000 0.219 88 A C 2.271 179.876 177.584 0.035 0.000 1.224 88 A CA 2.516 54.572 52.037 0.031 0.000 0.650 88 A CB -1.437 17.578 19.000 0.024 0.000 0.836 88 A HN 0.524 nan 8.150 nan 0.000 0.454 89 L N -0.298 120.943 121.223 0.031 0.000 2.079 89 L HA -0.134 4.207 4.340 0.000 0.000 0.210 89 L C 2.409 179.305 176.870 0.044 0.000 1.081 89 L CA 2.554 57.414 54.840 0.033 0.000 0.752 89 L CB -0.715 41.361 42.059 0.027 0.000 0.896 89 L HN 0.498 nan 8.230 nan 0.000 0.433 90 R N -0.898 119.630 120.500 0.047 0.000 2.092 90 R HA -0.072 4.268 4.340 0.000 0.000 0.231 90 R C 2.233 178.590 176.300 0.095 0.000 1.119 90 R CA 1.479 57.615 56.100 0.060 0.000 0.970 90 R CB -0.219 30.104 30.300 0.039 0.000 0.864 90 R HN 0.465 nan 8.270 nan 0.000 0.440 91 L N 0.037 121.314 121.223 0.091 0.000 2.217 91 L HA -0.121 4.219 4.340 0.000 0.000 0.211 91 L C 2.349 179.268 176.870 0.082 0.000 1.107 91 L CA 0.446 55.351 54.840 0.107 0.000 0.783 91 L CB -0.272 41.840 42.059 0.089 0.000 0.919 91 L HN 0.228 nan 8.230 nan 0.000 0.442 92 M N -0.166 119.470 119.600 0.060 0.000 2.086 92 M HA -0.159 4.322 4.480 0.000 0.000 0.261 92 M C 2.334 178.666 176.300 0.052 0.000 1.067 92 M CA 1.763 57.090 55.300 0.044 0.000 1.116 92 M CB -0.979 31.640 32.600 0.032 0.000 1.348 92 M HN 0.211 nan 8.290 nan 0.000 0.407 93 L N -0.754 120.511 121.223 0.069 0.000 2.093 93 L HA -0.235 4.105 4.340 0.000 0.000 0.208 93 L C 2.486 179.427 176.870 0.118 0.000 1.085 93 L CA 1.139 56.027 54.840 0.080 0.000 0.755 93 L CB -0.676 41.432 42.059 0.082 0.000 0.904 93 L HN 0.390 nan 8.230 nan 0.000 0.435 94 Q N -0.373 119.529 119.800 0.170 0.000 2.124 94 Q HA -0.232 4.109 4.340 0.000 0.000 0.202 94 Q C 2.217 178.257 176.000 0.066 0.000 0.977 94 Q CA 1.272 57.231 55.803 0.261 0.000 0.850 94 Q CB -0.155 28.835 28.738 0.422 0.000 0.901 94 Q HN 0.322 nan 8.270 nan 0.000 0.429 95 L N 0.021 121.261 121.223 0.028 0.000 1.994 95 L HA -0.180 4.160 4.340 0.000 0.000 0.208 95 L C 2.097 178.935 176.870 -0.053 0.000 1.071 95 L CA 1.543 56.360 54.840 -0.039 0.000 0.745 95 L CB -0.616 41.432 42.059 -0.018 0.000 0.892 95 L HN -0.002 nan 8.230 nan 0.000 0.431 96 V N -0.011 119.893 119.914 -0.016 0.000 2.255 96 V HA -0.359 3.762 4.120 0.000 0.000 0.247 96 V C 2.527 178.594 176.094 -0.044 0.000 1.051 96 V CA 2.436 64.721 62.300 -0.025 0.000 1.018 96 V CB -0.569 31.254 31.823 0.000 0.000 0.641 96 V HN 0.452 nan 8.190 nan 0.000 0.445 97 I N -0.487 120.085 120.570 0.003 0.000 2.163 97 I HA -0.252 3.918 4.170 0.000 0.000 0.243 97 I C 2.374 178.449 176.117 -0.071 0.000 1.085 97 I CA 1.475 62.786 61.300 0.018 0.000 1.347 97 I CB -0.394 37.709 38.000 0.171 0.000 1.044 97 I HN 0.155 nan 8.210 nan 0.000 0.408 98 V N 0.179 119.994 119.914 -0.165 0.000 2.261 98 V HA -0.253 3.867 4.120 0.000 0.000 0.246 98 V C 2.421 178.370 176.094 -0.241 0.000 1.047 98 V CA 1.659 63.763 62.300 -0.327 0.000 1.015 98 V CB -0.452 31.029 31.823 -0.571 0.000 0.642 98 V HN 0.222 nan 8.190 nan 0.000 0.446 99 V N 0.351 120.152 119.914 -0.189 0.000 2.282 99 V HA -0.353 3.768 4.120 0.000 0.000 0.249 99 V C 2.740 178.730 176.094 -0.174 0.000 1.057 99 V CA 2.307 64.516 62.300 -0.151 0.000 1.032 99 V CB -1.278 30.481 31.823 -0.107 0.000 0.645 99 V HN 0.586 nan 8.190 nan 0.000 0.447 100 A N -0.246 122.448 122.820 -0.209 0.000 1.873 100 A HA -0.254 4.066 4.320 0.000 0.000 0.218 100 A C 2.193 179.426 177.584 -0.586 0.000 1.193 100 A CA 2.391 54.219 52.037 -0.349 0.000 0.629 100 A CB -0.725 18.066 19.000 -0.349 0.000 0.826 100 A HN 0.522 nan 8.150 nan 0.000 0.447 101 L N -0.536 120.395 121.223 -0.487 0.000 2.131 101 L HA -0.158 4.182 4.340 0.000 0.000 0.210 101 L C 2.454 179.219 176.870 -0.176 0.000 1.092 101 L CA 0.928 55.537 54.840 -0.385 0.000 0.759 101 L CB -0.458 41.510 42.059 -0.152 0.000 0.903 101 L HN 0.273 nan 8.230 nan 0.000 0.435 102 V N -1.205 118.609 119.914 -0.166 0.000 2.379 102 V HA -0.201 3.919 4.120 0.000 0.000 0.245 102 V C 2.390 178.454 176.094 -0.050 0.000 1.044 102 V CA 1.214 63.446 62.300 -0.114 0.000 1.036 102 V CB -0.123 31.625 31.823 -0.125 0.000 0.664 102 V HN 0.175 nan 8.190 nan 0.000 0.453 103 V N -0.831 119.059 119.914 -0.041 0.000 2.287 103 V HA -0.272 3.848 4.120 0.000 0.000 0.248 103 V C 2.354 178.586 176.094 0.231 0.000 1.053 103 V CA 2.007 64.344 62.300 0.061 0.000 1.027 103 V CB -0.793 31.044 31.823 0.024 0.000 0.646 103 V HN 0.472 nan 8.190 nan 0.000 0.447 104 Y N -0.033 120.289 120.300 0.037 0.000 2.151 104 Y HA -0.207 4.344 4.550 0.000 0.000 0.284 104 Y C 2.532 178.476 175.900 0.074 0.000 1.166 104 Y CA 1.190 59.335 58.100 0.075 0.000 1.163 104 Y CB -1.173 37.314 38.460 0.045 0.000 0.974 104 Y HN 0.098 nan 8.280 nan 0.000 0.511 105 V N -0.347 119.662 119.914 0.158 0.000 2.407 105 V HA -0.234 3.886 4.120 0.000 0.000 0.245 105 V C 2.313 178.496 176.094 0.149 0.000 1.041 105 V CA 1.383 63.699 62.300 0.027 0.000 1.040 105 V CB -0.529 31.134 31.823 -0.266 0.000 0.671 105 V HN 0.270 nan 8.190 nan 0.000 0.455 106 I N -1.065 119.569 120.570 0.107 0.000 2.202 106 I HA -0.243 3.927 4.170 0.000 0.000 0.242 106 I C 2.415 178.662 176.117 0.215 0.000 1.091 106 I CA 1.770 63.140 61.300 0.115 0.000 1.368 106 I CB -0.388 37.635 38.000 0.038 0.000 1.058 106 I HN 0.337 nan 8.210 nan 0.000 0.410 107 Y N 1.814 122.177 120.300 0.104 0.000 2.274 107 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 107 Y C 2.334 178.291 175.900 0.094 0.000 1.145 107 Y CA 1.358 59.516 58.100 0.095 0.000 1.203 107 Y CB -0.709 37.807 38.460 0.093 0.000 0.984 107 Y HN 0.083 nan 8.280 nan 0.000 0.533 108 G N -0.952 107.923 108.800 0.125 0.000 2.422 108 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 108 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 108 G C 1.531 176.412 174.900 -0.032 0.000 1.146 108 G CA 0.755 45.862 45.100 0.012 0.000 0.769 108 G HN 0.432 nan 8.290 nan 0.000 0.547 109 F N 0.342 120.258 119.950 -0.057 0.000 2.234 109 F HA -0.012 4.515 4.527 0.000 0.000 0.299 109 F C 2.739 178.500 175.800 -0.065 0.000 1.087 109 F CA 0.624 58.598 58.000 -0.043 0.000 1.340 109 F CB 0.016 39.002 39.000 -0.022 0.000 1.031 109 F HN -0.011 nan 8.300 nan 0.000 0.500 110 V N -1.166 118.788 119.914 0.066 0.000 2.283 110 V HA -0.226 3.894 4.120 0.000 0.000 0.243 110 V C 2.269 178.293 176.094 -0.117 0.000 1.039 110 V CA 1.353 63.638 62.300 -0.026 0.000 1.016 110 V CB -0.611 31.177 31.823 -0.057 0.000 0.650 110 V HN 0.072 nan 8.190 nan 0.000 0.449 111 V N 0.887 120.651 119.914 -0.251 0.000 2.231 111 V HA -0.272 3.848 4.120 0.000 0.000 0.250 111 V C 2.552 178.570 176.094 -0.128 0.000 1.058 111 V CA 2.670 64.830 62.300 -0.233 0.000 1.022 111 V CB -0.738 30.901 31.823 -0.306 0.000 0.640 111 V HN 0.571 nan 8.190 nan 0.000 0.445 112 V N -2.847 116.997 119.914 -0.117 0.000 2.719 112 V HA -0.078 4.042 4.120 0.000 0.000 0.252 112 V C 2.482 178.527 176.094 -0.082 0.000 1.065 112 V CA 1.919 64.165 62.300 -0.090 0.000 1.086 112 V CB -1.490 30.272 31.823 -0.101 0.000 0.700 112 V HN 0.636 nan 8.190 nan 0.000 0.467 113 W N 0.909 122.167 121.300 -0.070 0.000 2.392 113 W HA 0.256 4.916 4.660 0.000 0.000 0.279 113 W C 2.175 178.685 176.519 -0.016 0.000 1.225 113 W CA 0.705 58.035 57.345 -0.025 0.000 1.233 113 W CB -1.035 28.446 29.460 0.036 0.000 1.122 113 W HN 0.589 nan 8.180 nan 0.000 0.561 114 G N -0.199 108.587 108.800 -0.024 0.000 3.518 114 G HA2 0.397 4.357 3.960 0.000 0.000 0.273 114 G HA3 0.397 4.357 3.960 0.000 0.000 0.273 114 G C -0.140 174.754 174.900 -0.009 0.000 1.199 114 G CA 0.667 45.760 45.100 -0.012 0.000 0.899 114 G HN 0.337 nan 8.290 nan 0.000 0.533 115 V N 0.000 119.903 119.914 -0.019 0.000 2.409 115 V HA 0.000 4.120 4.120 0.000 0.000 0.244 115 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 115 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556