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 2wdv_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 0.000 175.516 175.510 0.011 0.000 1.280 11 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 11 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 12 G N -0.476 108.338 108.800 0.023 0.000 2.430 12 G HA2 -0.049 3.911 3.960 0.000 0.000 0.216 12 G HA3 -0.049 3.911 3.960 0.000 0.000 0.216 12 G C 1.029 175.975 174.900 0.078 0.000 1.146 12 G CA 1.022 46.149 45.100 0.045 0.000 0.793 12 G HN 0.354 nan 8.290 nan 0.000 0.537 13 V N 0.475 120.426 119.914 0.061 0.000 2.332 13 V HA -0.267 3.853 4.120 0.000 0.000 0.248 13 V C 2.407 178.596 176.094 0.160 0.000 1.055 13 V CA 2.137 64.484 62.300 0.078 0.000 1.038 13 V CB -0.774 31.076 31.823 0.045 0.000 0.651 13 V HN 0.534 nan 8.190 nan 0.000 0.450 14 H N -0.063 119.024 119.070 0.028 0.000 2.293 14 H HA -0.199 4.357 4.556 0.000 0.000 0.300 14 H C 2.289 177.627 175.328 0.016 0.000 1.082 14 H CA 2.136 58.193 56.048 0.015 0.000 1.308 14 H CB 0.057 29.806 29.762 -0.022 0.000 1.375 14 H HN 0.404 nan 8.280 nan 0.000 0.495 15 D N 0.144 120.557 120.400 0.021 0.000 2.106 15 D HA -0.188 4.452 4.640 0.000 0.000 0.191 15 D C 2.059 178.350 176.300 -0.014 0.000 0.997 15 D CA 1.090 55.053 54.000 -0.061 0.000 0.834 15 D CB -0.831 39.937 40.800 -0.053 0.000 0.956 15 D HN 0.301 nan 8.370 nan 0.000 0.448 16 F N 0.945 120.854 119.950 -0.068 0.000 2.120 16 F HA -0.203 4.324 4.527 0.000 0.000 0.300 16 F C 2.162 177.930 175.800 -0.054 0.000 1.095 16 F CA 1.377 59.349 58.000 -0.048 0.000 1.249 16 F CB -0.141 38.847 39.000 -0.020 0.000 0.995 16 F HN -0.040 nan 8.300 nan 0.000 0.480 17 I N -0.513 120.113 120.570 0.094 0.000 2.233 17 I HA -0.286 3.884 4.170 0.000 0.000 0.243 17 I C 2.376 178.425 176.117 -0.113 0.000 1.093 17 I CA 0.987 62.282 61.300 -0.008 0.000 1.380 17 I CB -0.593 37.430 38.000 0.040 0.000 1.067 17 I HN 0.165 nan 8.210 nan 0.000 0.413 18 L N 0.215 121.336 121.223 -0.170 0.000 1.990 18 L HA -0.247 4.093 4.340 0.000 0.000 0.213 18 L C 2.680 179.490 176.870 -0.099 0.000 1.072 18 L CA 1.306 56.050 54.840 -0.160 0.000 0.755 18 L CB -0.716 41.208 42.059 -0.224 0.000 0.889 18 L HN 0.082 nan 8.230 nan 0.000 0.432 19 V N -0.119 119.706 119.914 -0.148 0.000 2.282 19 V HA -0.356 3.764 4.120 0.000 0.000 0.249 19 V C 2.611 178.669 176.094 -0.060 0.000 1.057 19 V CA 2.086 64.284 62.300 -0.170 0.000 1.032 19 V CB -0.576 31.075 31.823 -0.287 0.000 0.645 19 V HN 0.416 nan 8.190 nan 0.000 0.447 20 R N -0.544 119.860 120.500 -0.161 0.000 2.119 20 R HA 0.048 4.388 4.340 0.000 0.000 0.222 20 R C 2.330 178.611 176.300 -0.032 0.000 1.088 20 R CA 1.172 57.198 56.100 -0.123 0.000 0.984 20 R CB -0.485 29.654 30.300 -0.268 0.000 0.884 20 R HN 0.551 nan 8.270 nan 0.000 0.447 21 A N 0.515 123.318 122.820 -0.028 0.000 1.898 21 A HA -0.154 4.166 4.320 0.000 0.000 0.216 21 A C 2.184 179.790 177.584 0.038 0.000 1.181 21 A CA 1.902 53.940 52.037 0.002 0.000 0.620 21 A CB -0.918 18.075 19.000 -0.012 0.000 0.819 21 A HN 0.457 nan 8.150 nan 0.000 0.442 22 T N -1.904 112.692 114.554 0.069 0.000 2.821 22 T HA 0.065 4.415 4.350 0.000 0.000 0.267 22 T C 1.936 176.684 174.700 0.080 0.000 1.046 22 T CA 1.537 63.698 62.100 0.102 0.000 1.139 22 T CB -0.563 68.410 68.868 0.175 0.000 0.871 22 T HN 0.532 nan 8.240 nan 0.000 0.454 23 A N 1.680 124.566 122.820 0.110 0.000 1.902 23 A HA 0.105 4.425 4.320 0.000 0.000 0.217 23 A C 2.385 179.991 177.584 0.036 0.000 1.181 23 A CA 1.335 53.392 52.037 0.035 0.000 0.623 23 A CB -0.852 18.210 19.000 0.103 0.000 0.818 23 A HN 0.592 nan 8.150 nan 0.000 0.443 24 I N -0.551 120.049 120.570 0.050 0.000 2.179 24 I HA -0.227 3.943 4.170 0.000 0.000 0.242 24 I C 2.371 178.543 176.117 0.093 0.000 1.088 24 I CA 1.175 62.511 61.300 0.061 0.000 1.357 24 I CB -0.437 37.592 38.000 0.049 0.000 1.051 24 I HN 0.157 nan 8.210 nan 0.000 0.409 25 V N 1.169 121.140 119.914 0.095 0.000 2.255 25 V HA -0.295 3.825 4.120 0.000 0.000 0.247 25 V C 2.428 178.637 176.094 0.192 0.000 1.051 25 V CA 1.865 64.254 62.300 0.148 0.000 1.018 25 V CB -0.540 31.352 31.823 0.115 0.000 0.641 25 V HN 0.365 nan 8.190 nan 0.000 0.445 26 L N -0.454 120.834 121.223 0.107 0.000 2.079 26 L HA -0.210 4.130 4.340 0.000 0.000 0.210 26 L C 2.625 179.569 176.870 0.124 0.000 1.081 26 L CA 1.990 56.884 54.840 0.091 0.000 0.752 26 L CB -1.015 41.029 42.059 -0.026 0.000 0.896 26 L HN 0.387 nan 8.230 nan 0.000 0.433 27 T N 0.367 114.979 114.554 0.096 0.000 2.684 27 T HA -0.172 4.178 4.350 0.000 0.000 0.267 27 T C 1.965 176.747 174.700 0.135 0.000 1.036 27 T CA 1.271 63.428 62.100 0.095 0.000 1.148 27 T CB -0.243 68.671 68.868 0.075 0.000 0.863 27 T HN 0.214 nan 8.240 nan 0.000 0.436 28 L N -0.440 120.902 121.223 0.197 0.000 2.079 28 L HA -0.117 4.223 4.340 0.000 0.000 0.210 28 L C 2.375 179.384 176.870 0.231 0.000 1.081 28 L CA 1.590 56.600 54.840 0.284 0.000 0.752 28 L CB -0.633 41.669 42.059 0.406 0.000 0.896 28 L HN 0.288 nan 8.230 nan 0.000 0.433 29 Y N 0.550 120.815 120.300 -0.059 0.000 2.242 29 Y HA -0.188 4.362 4.550 0.000 0.000 0.291 29 Y C 2.366 178.166 175.900 -0.167 0.000 1.137 29 Y CA 1.341 59.115 58.100 -0.543 0.000 1.181 29 Y CB -0.043 38.123 38.460 -0.490 0.000 0.989 29 Y HN 0.002 nan 8.280 nan 0.000 0.527 30 I N -0.567 120.010 120.570 0.012 0.000 2.353 30 I HA -0.284 3.886 4.170 0.000 0.000 0.248 30 I C 2.217 178.330 176.117 -0.005 0.000 1.119 30 I CA 0.984 62.281 61.300 -0.006 0.000 1.417 30 I CB -0.244 37.790 38.000 0.057 0.000 1.078 30 I HN 0.223 nan 8.210 nan 0.000 0.421 31 I N -0.145 120.450 120.570 0.042 0.000 2.163 31 I HA -0.382 3.788 4.170 0.000 0.000 0.243 31 I C 2.587 178.748 176.117 0.073 0.000 1.085 31 I CA 1.792 63.133 61.300 0.068 0.000 1.347 31 I CB -0.449 37.616 38.000 0.109 0.000 1.044 31 I HN 0.247 nan 8.210 nan 0.000 0.408 32 Y N 1.081 121.334 120.300 -0.078 0.000 2.097 32 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 32 Y C 2.630 178.475 175.900 -0.091 0.000 1.152 32 Y CA 1.821 59.873 58.100 -0.080 0.000 1.136 32 Y CB -0.061 38.272 38.460 -0.212 0.000 0.975 32 Y HN 0.016 nan 8.280 nan 0.000 0.498 33 M N -1.154 118.367 119.600 -0.132 0.000 2.132 33 M HA -0.161 4.319 4.480 0.000 0.000 0.263 33 M C 2.254 178.652 176.300 0.163 0.000 1.065 33 M CA 1.051 56.330 55.300 -0.034 0.000 1.122 33 M CB -1.291 31.275 32.600 -0.056 0.000 1.365 33 M HN 0.250 nan 8.290 nan 0.000 0.411 34 V N 0.676 120.639 119.914 0.080 0.000 2.392 34 V HA -0.210 3.910 4.120 0.000 0.000 0.249 34 V C 2.580 178.708 176.094 0.056 0.000 1.059 34 V CA 2.107 64.459 62.300 0.086 0.000 1.051 34 V CB -1.382 30.456 31.823 0.026 0.000 0.658 34 V HN 0.574 nan 8.190 nan 0.000 0.455 35 G N -0.573 108.224 108.800 -0.006 0.000 2.545 35 G HA2 -0.372 3.588 3.960 0.000 0.000 0.217 35 G HA3 -0.372 3.588 3.960 0.000 0.000 0.217 35 G C 1.518 176.356 174.900 -0.104 0.000 1.218 35 G CA 1.267 46.333 45.100 -0.056 0.000 0.787 35 G HN 0.512 nan 8.290 nan 0.000 0.571 36 F N 0.979 120.720 119.950 -0.350 0.000 2.043 36 F HA -0.090 4.437 4.527 0.000 0.000 0.297 36 F C 2.395 177.972 175.800 -0.371 0.000 1.121 36 F CA 1.751 59.433 58.000 -0.529 0.000 1.199 36 F CB -0.573 37.772 39.000 -1.092 0.000 0.968 36 F HN 0.113 nan 8.300 nan 0.000 0.478 37 F N 0.966 120.662 119.950 -0.425 0.000 2.025 37 F HA -0.177 4.350 4.527 0.000 0.000 0.297 37 F C 2.574 178.157 175.800 -0.361 0.000 1.132 37 F CA 1.859 59.602 58.000 -0.429 0.000 1.191 37 F CB -1.362 37.569 39.000 -0.115 0.000 0.963 37 F HN 0.066 nan 8.300 nan 0.000 0.481 38 A N -0.767 122.041 122.820 -0.020 0.000 2.263 38 A HA 0.096 4.416 4.320 0.000 0.000 0.205 38 A C 0.569 178.083 177.584 -0.116 0.000 1.226 38 A CA 1.297 53.299 52.037 -0.058 0.000 0.810 38 A CB -1.429 17.555 19.000 -0.028 0.000 0.784 38 A HN 0.377 nan 8.150 nan 0.000 0.486 39 T N -3.891 110.538 114.554 -0.209 0.000 3.751 39 T HA 0.415 4.765 4.350 0.000 0.000 0.240 39 T C -0.129 174.390 174.700 -0.302 0.000 1.004 39 T CA 0.325 62.305 62.100 -0.200 0.000 1.645 39 T CB -0.401 68.382 68.868 -0.141 0.000 0.763 39 T HN 0.823 nan 8.240 nan 0.000 0.625 40 S N -0.850 114.646 115.700 -0.339 0.000 2.857 40 S HA 0.521 4.991 4.470 0.000 0.000 0.238 40 S C 1.549 176.005 174.600 -0.240 0.000 0.875 40 S CA 0.444 58.423 58.200 -0.369 0.000 1.368 40 S CB -0.475 62.267 63.200 -0.764 0.000 1.238 40 S HN 1.607 nan 8.310 nan 0.000 0.635 41 G N 2.929 111.626 108.800 -0.172 0.000 2.627 41 G HA2 -0.330 3.630 3.960 0.000 0.000 0.400 41 G HA3 -0.330 3.630 3.960 0.000 0.000 0.400 41 G C -0.139 174.707 174.900 -0.090 0.000 1.334 41 G CA 0.749 45.785 45.100 -0.106 0.000 0.960 41 G HN 0.692 nan 8.290 nan 0.000 0.533 42 E N 0.510 120.677 120.200 -0.054 0.000 3.197 42 E HA -0.062 4.288 4.350 0.000 0.000 0.251 42 E C 0.670 177.255 176.600 -0.025 0.000 0.912 42 E CA 0.628 57.011 56.400 -0.030 0.000 0.960 42 E CB -0.132 29.561 29.700 -0.012 0.000 0.897 42 E HN 0.413 nan 8.360 nan 0.000 0.550 43 L N 3.496 124.709 121.223 -0.017 0.000 2.934 43 L HA 0.043 4.383 4.340 0.000 0.000 0.233 43 L C 1.166 178.067 176.870 0.051 0.000 1.358 43 L CA -0.209 54.631 54.840 0.001 0.000 1.233 43 L CB -0.020 42.020 42.059 -0.032 0.000 1.594 43 L HN 0.345 nan 8.230 nan 0.000 0.439 44 T N -2.079 112.525 114.554 0.082 0.000 2.937 44 T HA -0.168 4.182 4.350 0.000 0.000 0.316 44 T C 1.217 176.039 174.700 0.203 0.000 1.079 44 T CA 0.242 62.417 62.100 0.124 0.000 1.131 44 T CB 0.519 69.453 68.868 0.111 0.000 1.000 44 T HN 0.405 nan 8.240 nan 0.000 0.549 45 Y N 2.381 122.743 120.300 0.105 0.000 2.298 45 Y HA -0.109 4.441 4.550 0.000 0.000 0.287 45 Y C 2.310 178.342 175.900 0.219 0.000 1.164 45 Y CA 2.423 60.618 58.100 0.159 0.000 1.229 45 Y CB -0.076 38.445 38.460 0.102 0.000 0.977 45 Y HN 0.922 nan 8.280 nan 0.000 0.538 46 E N -0.423 119.854 120.200 0.128 0.000 2.051 46 E HA -0.136 4.214 4.350 0.000 0.000 0.189 46 E C 2.260 178.889 176.600 0.049 0.000 0.979 46 E CA 1.437 57.862 56.400 0.042 0.000 0.803 46 E CB -0.167 29.599 29.700 0.112 0.000 0.761 46 E HN 0.412 nan 8.360 nan 0.000 0.451 47 V N -0.473 119.515 119.914 0.123 0.000 2.515 47 V HA -0.177 3.943 4.120 0.000 0.000 0.250 47 V C 2.124 178.371 176.094 0.255 0.000 1.058 47 V CA 1.574 63.974 62.300 0.167 0.000 1.064 47 V CB -1.209 30.713 31.823 0.165 0.000 0.675 47 V HN 0.479 nan 8.190 nan 0.000 0.461 48 W N 0.659 122.003 121.300 0.073 0.000 2.353 48 W HA -0.188 4.472 4.660 0.000 0.000 0.319 48 W C 2.416 178.986 176.519 0.085 0.000 1.207 48 W CA 2.140 59.549 57.345 0.108 0.000 1.291 48 W CB -0.166 29.335 29.460 0.067 0.000 1.159 48 W HN 0.314 nan 8.180 nan 0.000 0.478 49 I N 1.163 121.688 120.570 -0.075 0.000 2.493 49 I HA -0.166 4.004 4.170 0.000 0.000 0.254 49 I C 2.450 178.491 176.117 -0.127 0.000 1.160 49 I CA 1.756 62.930 61.300 -0.209 0.000 1.445 49 I CB -0.733 37.039 38.000 -0.381 0.000 1.086 49 I HN 0.032 nan 8.210 nan 0.000 0.433 50 G N 0.055 108.814 108.800 -0.068 0.000 2.396 50 G HA2 -0.297 3.663 3.960 0.000 0.000 0.214 50 G HA3 -0.297 3.663 3.960 0.000 0.000 0.214 50 G C 1.499 176.358 174.900 -0.068 0.000 1.166 50 G CA 0.455 45.529 45.100 -0.044 0.000 0.793 50 G HN 0.422 nan 8.290 nan 0.000 0.533 51 F N 0.937 120.737 119.950 -0.251 0.000 2.095 51 F HA 0.036 4.563 4.527 0.000 0.000 0.298 51 F C 1.875 177.359 175.800 -0.526 0.000 1.104 51 F CA 1.094 58.823 58.000 -0.452 0.000 1.232 51 F CB -0.228 38.269 39.000 -0.838 0.000 0.987 51 F HN 0.090 nan 8.300 nan 0.000 0.475 52 F N -0.032 119.576 119.950 -0.570 0.000 2.811 52 F HA 0.209 4.736 4.527 0.000 0.000 0.301 52 F C 2.058 177.626 175.800 -0.386 0.000 1.151 52 F CA 0.571 58.212 58.000 -0.598 0.000 1.412 52 F CB -0.575 38.052 39.000 -0.623 0.000 1.113 52 F HN 0.106 nan 8.300 nan 0.000 0.579 53 A N -1.410 121.309 122.820 -0.168 0.000 2.115 53 A HA 0.075 4.395 4.320 0.000 0.000 0.211 53 A C 1.397 178.903 177.584 -0.129 0.000 1.169 53 A CA 0.180 52.148 52.037 -0.114 0.000 0.787 53 A CB -0.415 18.538 19.000 -0.079 0.000 0.858 53 A HN 0.118 nan 8.150 nan 0.000 0.474 54 S N 0.167 115.757 115.700 -0.185 0.000 2.552 54 S HA 0.307 4.777 4.470 0.000 0.000 0.289 54 S C 1.458 175.985 174.600 -0.121 0.000 1.304 54 S CA 0.207 58.322 58.200 -0.142 0.000 1.063 54 S CB 0.861 63.961 63.200 -0.167 0.000 0.848 54 S HN 0.859 nan 8.310 nan 0.000 0.499 55 A N 5.410 128.196 122.820 -0.056 0.000 1.908 55 A HA -0.067 4.253 4.320 0.000 0.000 0.218 55 A C 1.816 179.362 177.584 -0.063 0.000 1.181 55 A CA 1.755 53.759 52.037 -0.054 0.000 0.627 55 A CB -1.060 17.925 19.000 -0.024 0.000 0.818 55 A HN 0.970 nan 8.150 nan 0.000 0.445 56 F N 1.036 120.906 119.950 -0.133 0.000 2.126 56 F HA -0.174 4.353 4.527 0.000 0.000 0.299 56 F C 2.566 178.261 175.800 -0.175 0.000 1.096 56 F CA 2.253 60.174 58.000 -0.131 0.000 1.255 56 F CB -0.249 38.711 39.000 -0.067 0.000 0.997 56 F HN 0.219 nan 8.300 nan 0.000 0.479 57 T N -0.154 114.341 114.554 -0.098 0.000 2.857 57 T HA -0.123 4.227 4.350 0.000 0.000 0.266 57 T C 1.864 176.407 174.700 -0.262 0.000 1.048 57 T CA 1.203 63.103 62.100 -0.335 0.000 1.139 57 T CB -0.110 68.158 68.868 -1.000 0.000 0.874 57 T HN 0.197 nan 8.240 nan 0.000 0.455 58 K N 0.680 120.950 120.400 -0.216 0.000 2.002 58 K HA -0.046 4.274 4.320 0.000 0.000 0.209 58 K C 2.332 178.832 176.600 -0.166 0.000 1.048 58 K CA 1.032 57.224 56.287 -0.158 0.000 0.930 58 K CB -0.548 31.868 32.500 -0.140 0.000 0.714 58 K HN 0.100 nan 8.250 nan 0.000 0.438 59 V N 1.269 121.067 119.914 -0.194 0.000 2.233 59 V HA -0.260 3.860 4.120 0.000 0.000 0.247 59 V C 1.984 177.981 176.094 -0.162 0.000 1.050 59 V CA 1.792 63.967 62.300 -0.209 0.000 1.010 59 V CB -0.510 31.141 31.823 -0.286 0.000 0.637 59 V HN 0.288 nan 8.190 nan 0.000 0.444 60 F N 0.553 120.264 119.950 -0.398 0.000 2.192 60 F HA -0.280 4.247 4.527 0.000 0.000 0.301 60 F C 2.452 178.122 175.800 -0.217 0.000 1.079 60 F CA 1.707 59.515 58.000 -0.320 0.000 1.303 60 F CB 0.035 38.764 39.000 -0.451 0.000 1.024 60 F HN 0.210 nan 8.300 nan 0.000 0.494 61 T N 0.644 115.224 114.554 0.043 0.000 2.896 61 T HA -0.089 4.261 4.350 0.000 0.000 0.263 61 T C 1.894 176.447 174.700 -0.246 0.000 1.050 61 T CA 0.932 62.949 62.100 -0.139 0.000 1.140 61 T CB -0.251 68.657 68.868 0.067 0.000 0.877 61 T HN 0.191 nan 8.240 nan 0.000 0.457 62 L N 0.588 121.682 121.223 -0.215 0.000 2.056 62 L HA 0.006 4.346 4.340 0.000 0.000 0.207 62 L C 2.389 179.208 176.870 -0.085 0.000 1.078 62 L CA 0.632 55.300 54.840 -0.287 0.000 0.749 62 L CB -0.516 41.299 42.059 -0.407 0.000 0.901 62 L HN 0.211 nan 8.230 nan 0.000 0.433 63 L N 0.355 121.584 121.223 0.010 0.000 2.042 63 L HA -0.197 4.144 4.340 0.000 0.000 0.210 63 L C 2.559 179.459 176.870 0.051 0.000 1.076 63 L CA 2.130 57.036 54.840 0.110 0.000 0.749 63 L CB -0.674 41.403 42.059 0.030 0.000 0.893 63 L HN 0.152 nan 8.230 nan 0.000 0.432 64 A N -0.881 121.847 122.820 -0.154 0.000 1.969 64 A HA -0.092 4.228 4.320 0.000 0.000 0.218 64 A C 2.261 179.729 177.584 -0.193 0.000 1.169 64 A CA 1.687 53.534 52.037 -0.317 0.000 0.635 64 A CB -0.755 17.596 19.000 -1.082 0.000 0.810 64 A HN 0.515 nan 8.150 nan 0.000 0.445 65 L N -2.049 119.056 121.223 -0.197 0.000 2.072 65 L HA -0.109 4.231 4.340 0.000 0.000 0.205 65 L C 2.364 179.190 176.870 -0.074 0.000 1.079 65 L CA 0.988 55.739 54.840 -0.148 0.000 0.752 65 L CB -0.447 41.471 42.059 -0.236 0.000 0.906 65 L HN 0.361 nan 8.230 nan 0.000 0.436 66 F N -0.038 119.924 119.950 0.020 0.000 2.134 66 F HA -0.232 4.295 4.527 0.000 0.000 0.299 66 F C 2.768 178.600 175.800 0.054 0.000 1.097 66 F CA 1.484 59.515 58.000 0.052 0.000 1.264 66 F CB -0.871 38.155 39.000 0.043 0.000 1.001 66 F HN -0.024 nan 8.300 nan 0.000 0.479 67 S N 0.454 116.281 115.700 0.211 0.000 2.359 67 S HA -0.205 4.265 4.470 0.000 0.000 0.224 67 S C 2.166 176.859 174.600 0.155 0.000 1.035 67 S CA 1.572 59.859 58.200 0.145 0.000 1.018 67 S CB -0.621 62.624 63.200 0.075 0.000 0.876 67 S HN 0.298 nan 8.310 nan 0.000 0.448 68 I N 0.999 121.639 120.570 0.117 0.000 2.315 68 I HA -0.157 4.013 4.170 0.000 0.000 0.248 68 I C 2.281 178.517 176.117 0.198 0.000 1.117 68 I CA 0.550 61.940 61.300 0.150 0.000 1.404 68 I CB -0.355 37.724 38.000 0.132 0.000 1.071 68 I HN 0.215 nan 8.210 nan 0.000 0.419 69 L N 1.149 122.479 121.223 0.179 0.000 1.990 69 L HA -0.245 4.095 4.340 0.000 0.000 0.213 69 L C 2.299 179.315 176.870 0.243 0.000 1.072 69 L CA 2.081 57.028 54.840 0.179 0.000 0.755 69 L CB -0.466 41.706 42.059 0.188 0.000 0.889 69 L HN 0.127 nan 8.230 nan 0.000 0.432 70 I N -1.672 119.045 120.570 0.244 0.000 2.141 70 I HA -0.287 3.883 4.170 0.000 0.000 0.236 70 I C 2.523 178.775 176.117 0.225 0.000 1.071 70 I CA 1.521 62.963 61.300 0.236 0.000 1.345 70 I CB -0.695 37.405 38.000 0.166 0.000 1.066 70 I HN 0.394 nan 8.210 nan 0.000 0.406 71 H N 1.114 120.248 119.070 0.107 0.000 2.265 71 H HA -0.259 4.298 4.556 0.000 0.000 0.293 71 H C 2.180 177.571 175.328 0.105 0.000 1.089 71 H CA 2.403 58.495 56.048 0.074 0.000 1.244 71 H CB -0.041 29.759 29.762 0.064 0.000 1.355 71 H HN 0.352 nan 8.280 nan 0.000 0.485 72 A N 0.829 123.853 122.820 0.339 0.000 1.972 72 A HA -0.185 4.135 4.320 0.000 0.000 0.219 72 A C 2.465 180.219 177.584 0.284 0.000 1.169 72 A CA 1.285 53.495 52.037 0.288 0.000 0.635 72 A CB -1.443 17.715 19.000 0.264 0.000 0.810 72 A HN 0.863 nan 8.150 nan 0.000 0.446 73 W N 0.532 121.877 121.300 0.074 0.000 2.378 73 W HA -0.191 4.469 4.660 0.000 0.000 0.313 73 W C 1.689 178.260 176.519 0.087 0.000 1.197 73 W CA 1.431 58.815 57.345 0.064 0.000 1.304 73 W CB -0.195 29.287 29.460 0.037 0.000 1.148 73 W HN 0.300 nan 8.180 nan 0.000 0.494 74 I N 1.538 121.975 120.570 -0.221 0.000 2.163 74 I HA -0.277 3.893 4.170 0.000 0.000 0.243 74 I C 2.804 178.843 176.117 -0.129 0.000 1.085 74 I CA 1.848 62.934 61.300 -0.357 0.000 1.347 74 I CB -1.333 36.506 38.000 -0.268 0.000 1.044 74 I HN 0.123 nan 8.210 nan 0.000 0.408 75 G N 0.793 109.540 108.800 -0.088 0.000 2.459 75 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 75 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 75 G C 1.613 176.536 174.900 0.038 0.000 1.183 75 G CA 0.678 45.756 45.100 -0.036 0.000 0.776 75 G HN 0.128 nan 8.290 nan 0.000 0.552 76 M N -0.815 118.851 119.600 0.109 0.000 2.159 76 M HA 0.003 4.483 4.480 0.000 0.000 0.263 76 M C 2.150 178.519 176.300 0.114 0.000 1.063 76 M CA 0.482 55.874 55.300 0.154 0.000 1.110 76 M CB -1.161 31.598 32.600 0.266 0.000 1.374 76 M HN 0.590 nan 8.290 nan 0.000 0.411 77 W N 1.647 122.828 121.300 -0.199 0.000 2.363 77 W HA -0.211 4.449 4.660 0.000 0.000 0.296 77 W C 2.269 178.660 176.519 -0.214 0.000 1.212 77 W CA 1.627 58.773 57.345 -0.332 0.000 1.260 77 W CB -0.264 28.699 29.460 -0.828 0.000 1.131 77 W HN 0.314 nan 8.180 nan 0.000 0.530 78 Q N -0.388 119.363 119.800 -0.081 0.000 2.046 78 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 78 Q C 2.160 177.966 176.000 -0.324 0.000 0.975 78 Q CA 2.311 57.960 55.803 -0.257 0.000 0.836 78 Q CB -0.661 28.044 28.738 -0.056 0.000 0.896 78 Q HN 0.193 nan 8.270 nan 0.000 0.428 79 V N 1.305 121.116 119.914 -0.170 0.000 2.255 79 V HA -0.299 3.822 4.120 0.000 0.000 0.247 79 V C 2.251 178.232 176.094 -0.187 0.000 1.051 79 V CA 1.717 63.937 62.300 -0.132 0.000 1.018 79 V CB -0.664 31.200 31.823 0.068 0.000 0.641 79 V HN 0.361 nan 8.190 nan 0.000 0.445 80 L N 0.666 121.806 121.223 -0.138 0.000 2.012 80 L HA -0.196 4.144 4.340 0.000 0.000 0.210 80 L C 2.676 179.383 176.870 -0.271 0.000 1.073 80 L CA 2.256 57.020 54.840 -0.126 0.000 0.748 80 L CB -1.168 40.849 42.059 -0.071 0.000 0.891 80 L HN 0.602 nan 8.230 nan 0.000 0.431 81 T N -5.043 109.206 114.554 -0.508 0.000 3.118 81 T HA -0.075 4.275 4.350 0.000 0.000 0.260 81 T C 1.227 175.661 174.700 -0.444 0.000 1.139 81 T CA 0.727 62.500 62.100 -0.545 0.000 1.085 81 T CB -0.143 68.169 68.868 -0.926 0.000 0.934 81 T HN 0.174 nan 8.240 nan 0.000 0.518 82 D N 0.356 120.447 120.400 -0.515 0.000 2.201 82 D HA 0.103 4.743 4.640 0.000 0.000 0.209 82 D C 1.174 177.181 176.300 -0.489 0.000 0.961 82 D CA 0.918 54.550 54.000 -0.613 0.000 0.861 82 D CB -0.045 40.159 40.800 -0.993 0.000 0.997 82 D HN 0.497 nan 8.370 nan 0.000 0.486 83 Y N -0.263 119.980 120.300 -0.095 0.000 2.522 83 Y HA 0.238 4.788 4.550 0.000 0.000 0.277 83 Y C 0.809 176.677 175.900 -0.054 0.000 1.104 83 Y CA -0.155 57.908 58.100 -0.062 0.000 1.260 83 Y CB 0.213 38.646 38.460 -0.045 0.000 1.151 83 Y HN -0.295 nan 8.280 nan 0.000 0.539 84 V N 2.697 122.644 119.914 0.055 0.000 2.288 84 V HA 0.176 4.297 4.120 0.000 0.000 0.266 84 V C 0.739 176.829 176.094 -0.007 0.000 1.048 84 V CA -0.747 61.571 62.300 0.030 0.000 0.842 84 V CB 0.905 32.744 31.823 0.027 0.000 1.064 84 V HN 0.122 nan 8.190 nan 0.000 0.472 85 K N 3.885 124.286 120.400 0.002 0.000 2.007 85 K HA 0.090 4.410 4.320 0.000 0.000 0.206 85 K C -1.147 175.451 176.600 -0.003 0.000 1.047 85 K CA 0.670 56.952 56.287 -0.010 0.000 0.937 85 K CB -1.183 31.315 32.500 -0.003 0.000 0.718 85 K HN 0.503 nan 8.250 nan 0.000 0.438 86 P HA -0.011 nan 4.420 nan 0.000 0.267 86 P C 0.803 178.111 177.300 0.014 0.000 1.209 86 P CA -0.029 63.077 63.100 0.010 0.000 0.763 86 P CB 0.471 32.178 31.700 0.013 0.000 0.816 87 L N 4.756 125.989 121.223 0.017 0.000 1.989 87 L HA -0.227 4.113 4.340 0.000 0.000 0.211 87 L C 2.199 179.088 176.870 0.032 0.000 1.071 87 L CA 2.569 57.424 54.840 0.025 0.000 0.749 87 L CB -1.419 40.656 42.059 0.027 0.000 0.890 87 L HN 0.459 nan 8.230 nan 0.000 0.431 88 A N -0.525 122.311 122.820 0.027 0.000 1.859 88 A HA -0.270 4.050 4.320 0.000 0.000 0.217 88 A C 2.280 179.883 177.584 0.031 0.000 1.198 88 A CA 2.285 54.339 52.037 0.028 0.000 0.629 88 A CB -1.316 17.697 19.000 0.022 0.000 0.830 88 A HN 0.547 nan 8.150 nan 0.000 0.446 89 L N -0.180 121.059 121.223 0.027 0.000 2.042 89 L HA -0.156 4.184 4.340 0.000 0.000 0.210 89 L C 2.418 179.311 176.870 0.038 0.000 1.076 89 L CA 2.612 57.470 54.840 0.029 0.000 0.749 89 L CB -0.674 41.399 42.059 0.024 0.000 0.893 89 L HN 0.485 nan 8.230 nan 0.000 0.432 90 R N -0.827 119.697 120.500 0.040 0.000 2.075 90 R HA -0.098 4.242 4.340 0.000 0.000 0.232 90 R C 2.303 178.651 176.300 0.081 0.000 1.126 90 R CA 1.526 57.657 56.100 0.051 0.000 0.963 90 R CB -0.266 30.052 30.300 0.029 0.000 0.858 90 R HN 0.465 nan 8.270 nan 0.000 0.435 91 L N 0.131 121.400 121.223 0.077 0.000 2.017 91 L HA -0.229 4.111 4.340 0.000 0.000 0.208 91 L C 2.535 179.447 176.870 0.071 0.000 1.073 91 L CA 1.096 55.991 54.840 0.091 0.000 0.745 91 L CB -0.415 41.688 42.059 0.073 0.000 0.894 91 L HN 0.291 nan 8.230 nan 0.000 0.432 92 M N -0.299 119.331 119.600 0.050 0.000 2.080 92 M HA -0.221 4.260 4.480 0.000 0.000 0.260 92 M C 2.362 178.685 176.300 0.039 0.000 1.068 92 M CA 1.825 57.146 55.300 0.035 0.000 1.109 92 M CB -1.193 31.423 32.600 0.027 0.000 1.342 92 M HN 0.217 nan 8.290 nan 0.000 0.405 93 L N -0.698 120.558 121.223 0.055 0.000 2.046 93 L HA -0.249 4.091 4.340 0.000 0.000 0.208 93 L C 2.550 179.473 176.870 0.087 0.000 1.077 93 L CA 1.235 56.113 54.840 0.064 0.000 0.747 93 L CB -0.660 41.443 42.059 0.072 0.000 0.896 93 L HN 0.388 nan 8.230 nan 0.000 0.432 94 Q N -0.514 119.366 119.800 0.132 0.000 2.124 94 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 94 Q C 2.211 178.206 176.000 -0.008 0.000 0.977 94 Q CA 1.300 57.213 55.803 0.183 0.000 0.850 94 Q CB -0.167 28.782 28.738 0.352 0.000 0.901 94 Q HN 0.317 nan 8.270 nan 0.000 0.429 95 L N -0.080 121.137 121.223 -0.011 0.000 1.994 95 L HA -0.176 4.164 4.340 0.000 0.000 0.208 95 L C 2.102 178.923 176.870 -0.081 0.000 1.071 95 L CA 1.536 56.336 54.840 -0.066 0.000 0.745 95 L CB -0.626 41.416 42.059 -0.029 0.000 0.892 95 L HN 0.008 nan 8.230 nan 0.000 0.431 96 V N -0.098 119.792 119.914 -0.040 0.000 2.287 96 V HA -0.346 3.774 4.120 0.000 0.000 0.248 96 V C 2.517 178.569 176.094 -0.070 0.000 1.053 96 V CA 2.356 64.630 62.300 -0.042 0.000 1.027 96 V CB -0.530 31.286 31.823 -0.011 0.000 0.646 96 V HN 0.442 nan 8.190 nan 0.000 0.447 97 I N -0.685 119.856 120.570 -0.049 0.000 2.226 97 I HA -0.206 3.965 4.170 0.000 0.000 0.245 97 I C 2.354 178.369 176.117 -0.170 0.000 1.100 97 I CA 1.196 62.462 61.300 -0.056 0.000 1.374 97 I CB -0.322 37.723 38.000 0.076 0.000 1.057 97 I HN 0.146 nan 8.210 nan 0.000 0.413 98 V N 0.170 119.913 119.914 -0.285 0.000 2.307 98 V HA -0.219 3.901 4.120 0.000 0.000 0.245 98 V C 2.422 178.351 176.094 -0.275 0.000 1.045 98 V CA 1.407 63.453 62.300 -0.423 0.000 1.024 98 V CB -0.211 31.216 31.823 -0.660 0.000 0.651 98 V HN 0.206 nan 8.190 nan 0.000 0.449 99 V N 0.363 120.155 119.914 -0.204 0.000 2.282 99 V HA -0.327 3.793 4.120 0.000 0.000 0.249 99 V C 2.723 178.724 176.094 -0.155 0.000 1.057 99 V CA 2.210 64.423 62.300 -0.144 0.000 1.032 99 V CB -1.158 30.606 31.823 -0.099 0.000 0.645 99 V HN 0.580 nan 8.190 nan 0.000 0.447 100 A N -0.443 122.261 122.820 -0.193 0.000 1.873 100 A HA -0.226 4.094 4.320 0.000 0.000 0.218 100 A C 2.230 179.483 177.584 -0.551 0.000 1.193 100 A CA 2.168 54.027 52.037 -0.297 0.000 0.629 100 A CB -0.624 18.200 19.000 -0.293 0.000 0.826 100 A HN 0.503 nan 8.150 nan 0.000 0.447 101 L N -0.620 120.313 121.223 -0.482 0.000 2.046 101 L HA -0.161 4.179 4.340 0.000 0.000 0.208 101 L C 2.564 179.324 176.870 -0.183 0.000 1.077 101 L CA 1.115 55.697 54.840 -0.431 0.000 0.747 101 L CB -0.494 41.436 42.059 -0.215 0.000 0.896 101 L HN 0.277 nan 8.230 nan 0.000 0.432 102 V N -0.824 119.008 119.914 -0.136 0.000 2.343 102 V HA -0.245 3.875 4.120 0.000 0.000 0.247 102 V C 2.450 178.555 176.094 0.019 0.000 1.051 102 V CA 1.361 63.634 62.300 -0.045 0.000 1.036 102 V CB -0.195 31.592 31.823 -0.060 0.000 0.654 102 V HN 0.178 nan 8.190 nan 0.000 0.451 103 V N -0.800 119.120 119.914 0.011 0.000 2.252 103 V HA -0.317 3.803 4.120 0.000 0.000 0.249 103 V C 2.297 178.549 176.094 0.263 0.000 1.056 103 V CA 2.273 64.638 62.300 0.108 0.000 1.022 103 V CB -0.828 31.044 31.823 0.081 0.000 0.641 103 V HN 0.481 nan 8.190 nan 0.000 0.445 104 Y N 0.055 120.379 120.300 0.039 0.000 2.069 104 Y HA -0.255 4.295 4.550 0.000 0.000 0.278 104 Y C 2.570 178.507 175.900 0.061 0.000 1.175 104 Y CA 1.473 59.611 58.100 0.063 0.000 1.134 104 Y CB -1.401 37.079 38.460 0.033 0.000 0.965 104 Y HN 0.085 nan 8.280 nan 0.000 0.498 105 V N -0.048 119.977 119.914 0.184 0.000 2.427 105 V HA -0.266 3.854 4.120 0.000 0.000 0.248 105 V C 2.376 178.557 176.094 0.145 0.000 1.051 105 V CA 1.599 63.916 62.300 0.029 0.000 1.048 105 V CB -0.645 31.100 31.823 -0.131 0.000 0.666 105 V HN 0.332 nan 8.190 nan 0.000 0.456 106 I N -1.158 119.510 120.570 0.163 0.000 2.315 106 I HA -0.254 3.916 4.170 0.000 0.000 0.248 106 I C 2.397 178.648 176.117 0.224 0.000 1.117 106 I CA 1.813 63.219 61.300 0.177 0.000 1.404 106 I CB -0.367 37.696 38.000 0.106 0.000 1.071 106 I HN 0.350 nan 8.210 nan 0.000 0.419 107 Y N 1.704 122.061 120.300 0.094 0.000 2.314 107 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 107 Y C 2.360 178.284 175.900 0.039 0.000 1.129 107 Y CA 1.250 59.389 58.100 0.064 0.000 1.201 107 Y CB -0.646 37.844 38.460 0.052 0.000 0.999 107 Y HN 0.062 nan 8.280 nan 0.000 0.541 108 G N -0.698 108.129 108.800 0.045 0.000 2.418 108 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 108 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 108 G C 1.625 176.435 174.900 -0.149 0.000 1.158 108 G CA 0.853 45.892 45.100 -0.102 0.000 0.771 108 G HN 0.450 nan 8.290 nan 0.000 0.545 109 F N 0.221 120.102 119.950 -0.114 0.000 2.216 109 F HA -0.066 4.461 4.527 0.000 0.000 0.300 109 F C 2.786 178.525 175.800 -0.101 0.000 1.085 109 F CA 0.754 58.699 58.000 -0.093 0.000 1.326 109 F CB 0.073 39.036 39.000 -0.062 0.000 1.027 109 F HN 0.003 nan 8.300 nan 0.000 0.497 110 V N -1.333 118.608 119.914 0.045 0.000 2.488 110 V HA -0.197 3.923 4.120 0.000 0.000 0.246 110 V C 2.079 178.078 176.094 -0.157 0.000 1.046 110 V CA 1.157 63.426 62.300 -0.051 0.000 1.053 110 V CB -0.076 31.706 31.823 -0.068 0.000 0.679 110 V HN 0.101 nan 8.190 nan 0.000 0.458 111 V N 0.348 120.088 119.914 -0.291 0.000 2.323 111 V HA -0.156 3.964 4.120 0.000 0.000 0.244 111 V C 2.446 178.436 176.094 -0.174 0.000 1.041 111 V CA 2.235 64.359 62.300 -0.292 0.000 1.025 111 V CB 0.087 31.672 31.823 -0.397 0.000 0.656 111 V HN 0.543 nan 8.190 nan 0.000 0.451 112 V N -3.111 116.709 119.914 -0.157 0.000 2.599 112 V HA 0.001 4.121 4.120 0.000 0.000 0.245 112 V C 2.319 178.362 176.094 -0.085 0.000 1.046 112 V CA 1.544 63.775 62.300 -0.116 0.000 1.065 112 V CB -1.339 30.413 31.823 -0.117 0.000 0.703 112 V HN 0.583 nan 8.190 nan 0.000 0.464 113 W N 0.772 122.031 121.300 -0.068 0.000 3.316 113 W HA 0.591 5.251 4.660 0.000 0.000 0.258 113 W C 1.628 178.146 176.519 -0.002 0.000 1.330 113 W CA 0.013 57.354 57.345 -0.007 0.000 1.595 113 W CB -0.987 28.525 29.460 0.087 0.000 1.088 113 W HN 0.616 nan 8.180 nan 0.000 0.734 114 G N -0.664 108.118 108.800 -0.029 0.000 3.695 114 G HA2 0.392 4.352 3.960 0.000 0.000 0.277 114 G HA3 0.392 4.352 3.960 0.000 0.000 0.277 114 G C -0.123 174.763 174.900 -0.023 0.000 1.001 114 G CA 0.612 45.699 45.100 -0.022 0.000 0.837 114 G HN 0.256 nan 8.290 nan 0.000 0.492 115 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 62.282 62.300 -0.030 0.000 1.235 115 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556