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 2wj5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMAQVPTDP GYFSVLLDVK HFSPEEISVK VVGDHVEVHA RHEERPDEHG DATA SEQUENCE FIAREFHRRY RLPPGVDPAA VTSALSPEGV LSIQATPASA QASLPS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 A N 1.980 124.799 122.820 -0.002 0.000 2.462 2 A HA 0.548 4.868 4.320 0.000 0.000 0.243 2 A C 0.976 178.558 177.584 -0.003 0.000 1.076 2 A CA -0.139 51.897 52.037 -0.002 0.000 0.773 2 A CB 0.412 19.411 19.000 -0.001 0.000 1.010 2 A HN 1.322 nan 8.150 nan 0.000 0.493 3 M N 2.108 121.706 119.600 -0.003 0.000 2.251 3 M HA 0.350 4.831 4.480 0.000 0.000 0.343 3 M C -0.029 176.269 176.300 -0.004 0.000 1.245 3 M CA 0.686 55.984 55.300 -0.004 0.000 1.061 3 M CB -0.014 32.583 32.600 -0.004 0.000 1.723 3 M HN 0.857 nan 8.290 nan 0.000 0.449 4 A N 5.234 128.051 122.820 -0.004 0.000 2.413 4 A HA 0.561 4.882 4.320 0.000 0.000 0.307 4 A C -0.881 176.700 177.584 -0.006 0.000 1.087 4 A CA -0.741 51.294 52.037 -0.004 0.000 0.750 4 A CB 1.219 20.217 19.000 -0.004 0.000 1.296 4 A HN 0.852 nan 8.150 nan 0.000 0.423 5 Q N 0.552 120.349 119.800 -0.005 0.000 2.313 5 Q HA 0.372 4.712 4.340 0.000 0.000 0.266 5 Q C -0.592 175.403 176.000 -0.008 0.000 0.989 5 Q CA -0.184 55.615 55.803 -0.006 0.000 0.890 5 Q CB 1.245 29.981 28.738 -0.004 0.000 1.200 5 Q HN 0.478 nan 8.270 nan 0.000 0.396 6 V N 5.892 125.799 119.914 -0.012 0.000 2.488 6 V HA 0.187 4.307 4.120 0.000 0.000 0.277 6 V C -1.427 174.658 176.094 -0.014 0.000 1.046 6 V CA -1.277 61.014 62.300 -0.015 0.000 0.986 6 V CB 0.429 32.239 31.823 -0.021 0.000 0.989 6 V HN 0.765 nan 8.190 nan 0.000 0.475 7 P HA 0.279 nan 4.420 nan 0.000 0.274 7 P C -0.445 176.847 177.300 -0.013 0.000 1.231 7 P CA -0.207 62.890 63.100 -0.006 0.000 0.790 7 P CB 0.741 32.442 31.700 0.001 0.000 0.951 8 T N -1.542 113.008 114.554 -0.006 0.000 2.794 8 T HA 0.289 4.639 4.350 0.000 0.000 0.280 8 T C -0.084 174.628 174.700 0.021 0.000 0.987 8 T CA -0.851 61.240 62.100 -0.015 0.000 0.993 8 T CB 0.806 69.664 68.868 -0.015 0.000 0.939 8 T HN 0.161 nan 8.240 nan 0.000 0.449 9 D N 4.076 124.490 120.400 0.024 0.000 2.423 9 D HA 0.272 4.912 4.640 0.000 0.000 0.238 9 D C -1.490 174.918 176.300 0.181 0.000 1.142 9 D CA -0.949 53.106 54.000 0.092 0.000 0.884 9 D CB 0.585 41.456 40.800 0.119 0.000 1.199 9 D HN 0.465 nan 8.370 nan 0.000 0.438 10 P HA 0.226 nan 4.420 nan 0.000 0.274 10 P C 0.513 177.901 177.300 0.146 0.000 1.246 10 P CA -0.317 62.864 63.100 0.136 0.000 0.795 10 P CB 0.834 32.575 31.700 0.067 0.000 1.006 11 G N -0.944 107.892 108.800 0.059 0.000 2.159 11 G HA2 -0.184 3.776 3.960 0.000 0.000 0.227 11 G HA3 -0.184 3.776 3.960 0.000 0.000 0.227 11 G C -0.482 174.258 174.900 -0.267 0.000 0.986 11 G CA -0.268 44.764 45.100 -0.113 0.000 0.651 11 G HN 0.494 nan 8.290 nan 0.000 0.523 12 Y N -1.103 119.228 120.300 0.051 0.000 2.549 12 Y HA 0.790 5.341 4.550 0.001 0.000 0.339 12 Y C -0.132 175.855 175.900 0.144 0.000 1.053 12 Y CA -1.331 56.811 58.100 0.070 0.000 1.105 12 Y CB 1.737 40.216 38.460 0.032 0.000 1.258 12 Y HN 0.193 nan 8.280 nan 0.000 0.478 13 F N 1.018 121.038 119.950 0.117 0.000 2.591 13 F HA 0.670 5.197 4.527 0.001 0.000 0.309 13 F C -1.039 174.770 175.800 0.014 0.000 1.098 13 F CA -0.623 57.396 58.000 0.031 0.000 0.937 13 F CB 1.989 40.975 39.000 -0.024 0.000 1.250 13 F HN 0.301 nan 8.300 nan 0.000 0.447 14 S N 5.135 120.392 115.700 -0.738 0.000 2.649 14 S HA 0.758 5.228 4.470 0.000 0.000 0.274 14 S C -2.268 171.881 174.600 -0.752 0.000 1.176 14 S CA -0.481 57.370 58.200 -0.582 0.000 0.988 14 S CB 1.152 64.206 63.200 -0.244 0.000 1.071 14 S HN 0.986 nan 8.310 nan 0.000 0.478 15 V N 5.942 125.441 119.914 -0.693 0.000 3.114 15 V HA 0.710 4.830 4.120 0.000 0.000 0.308 15 V C -1.734 174.205 176.094 -0.258 0.000 1.168 15 V CA -0.775 61.235 62.300 -0.484 0.000 1.015 15 V CB 2.187 33.608 31.823 -0.671 0.000 1.050 15 V HN 0.917 nan 8.190 nan 0.000 0.433 16 L N 4.928 126.067 121.223 -0.140 0.000 2.362 16 L HA 0.696 5.036 4.340 0.000 0.000 0.271 16 L C -1.469 175.397 176.870 -0.006 0.000 1.002 16 L CA -0.750 54.049 54.840 -0.068 0.000 0.818 16 L CB 1.940 43.966 42.059 -0.055 0.000 1.298 16 L HN 0.447 nan 8.230 nan 0.000 0.420 17 L N 1.612 122.839 121.223 0.007 0.000 2.408 17 L HA 0.423 4.763 4.340 0.000 0.000 0.268 17 L C -0.548 176.303 176.870 -0.032 0.000 0.986 17 L CA -0.334 54.517 54.840 0.019 0.000 0.820 17 L CB 1.882 43.986 42.059 0.075 0.000 1.303 17 L HN 0.381 nan 8.230 nan 0.000 0.411 18 D N 2.123 122.486 120.400 -0.062 0.000 2.411 18 D HA 0.290 4.931 4.640 0.000 0.000 0.225 18 D C 0.060 176.304 176.300 -0.094 0.000 1.156 18 D CA -0.147 53.812 54.000 -0.068 0.000 0.874 18 D CB 1.315 42.083 40.800 -0.053 0.000 1.034 18 D HN 0.309 nan 8.370 nan 0.000 0.502 19 V N 1.981 121.864 119.914 -0.051 0.000 2.854 19 V HA 0.206 4.326 4.120 0.000 0.000 0.366 19 V C 1.525 177.655 176.094 0.059 0.000 1.322 19 V CA -0.391 61.940 62.300 0.051 0.000 1.243 19 V CB -0.249 31.597 31.823 0.039 0.000 1.337 19 V HN 0.423 nan 8.190 nan 0.000 0.585 20 K N -0.615 119.725 120.400 -0.099 0.000 2.280 20 K HA -0.072 4.248 4.320 0.000 0.000 0.202 20 K C 1.233 177.545 176.600 -0.480 0.000 1.047 20 K CA 1.624 57.740 56.287 -0.284 0.000 0.942 20 K CB -0.320 31.953 32.500 -0.379 0.000 0.739 20 K HN 0.602 nan 8.250 nan 0.000 0.457 21 H N -0.278 118.687 119.070 -0.175 0.000 2.524 21 H HA 0.234 4.790 4.556 0.000 0.000 0.299 21 H C -0.940 173.977 175.328 -0.684 0.000 1.074 21 H CA -0.209 55.595 56.048 -0.407 0.000 1.115 21 H CB -0.256 29.228 29.762 -0.463 0.000 1.522 21 H HN 0.088 nan 8.280 nan 0.000 0.543 22 F N 0.673 120.590 119.950 -0.054 0.000 2.540 22 F HA 0.231 4.758 4.527 0.000 0.000 0.317 22 F C 0.751 176.535 175.800 -0.026 0.000 1.104 22 F CA -1.067 56.920 58.000 -0.021 0.000 0.913 22 F CB 1.458 40.468 39.000 0.016 0.000 1.170 22 F HN -0.108 nan 8.300 nan 0.000 0.450 23 S N 2.081 117.882 115.700 0.169 0.000 2.624 23 S HA 0.341 4.811 4.470 0.000 0.000 0.263 23 S C -2.105 172.563 174.600 0.114 0.000 1.287 23 S CA -0.991 57.270 58.200 0.102 0.000 0.990 23 S CB 1.306 64.560 63.200 0.090 0.000 0.950 23 S HN 0.384 nan 8.310 nan 0.000 0.561 24 P HA -0.062 nan 4.420 nan 0.000 0.218 24 P C 0.675 178.019 177.300 0.074 0.000 1.148 24 P CA 1.253 64.392 63.100 0.065 0.000 0.822 24 P CB -0.019 31.707 31.700 0.043 0.000 0.784 25 E N -0.881 119.367 120.200 0.080 0.000 2.465 25 E HA -0.009 4.341 4.350 0.000 0.000 0.191 25 E C 0.980 177.640 176.600 0.100 0.000 1.053 25 E CA 0.117 56.564 56.400 0.079 0.000 0.869 25 E CB -0.105 29.636 29.700 0.068 0.000 0.977 25 E HN 0.441 nan 8.360 nan 0.000 0.483 26 E N 0.296 120.577 120.200 0.135 0.000 2.474 26 E HA 0.129 4.479 4.350 0.000 0.000 0.195 26 E C 0.051 176.711 176.600 0.101 0.000 1.039 26 E CA 0.113 56.615 56.400 0.170 0.000 0.881 26 E CB 0.621 30.508 29.700 0.311 0.000 0.970 26 E HN 0.163 nan 8.360 nan 0.000 0.486 27 I N 0.858 121.473 120.570 0.076 0.000 2.509 27 I HA 0.192 4.363 4.170 0.000 0.000 0.293 27 I C -0.253 175.903 176.117 0.064 0.000 1.020 27 I CA -0.691 60.630 61.300 0.035 0.000 1.088 27 I CB 1.996 40.019 38.000 0.038 0.000 1.267 27 I HN -0.130 nan 8.210 nan 0.000 0.430 28 S N 4.830 120.582 115.700 0.086 0.000 2.569 28 S HA 0.872 5.343 4.470 0.000 0.000 0.280 28 S C -1.066 173.608 174.600 0.122 0.000 1.111 28 S CA -0.710 57.555 58.200 0.110 0.000 0.887 28 S CB 2.197 65.476 63.200 0.132 0.000 1.095 28 S HN 0.279 nan 8.310 nan 0.000 0.476 29 V N 1.958 121.934 119.914 0.105 0.000 2.709 29 V HA 0.785 4.905 4.120 0.000 0.000 0.308 29 V C -0.651 175.500 176.094 0.094 0.000 1.062 29 V CA -0.764 61.590 62.300 0.090 0.000 0.901 29 V CB 1.656 33.523 31.823 0.075 0.000 1.003 29 V HN 1.168 nan 8.190 nan 0.000 0.425 30 K N 2.230 122.686 120.400 0.093 0.000 2.536 30 K HA 0.848 5.168 4.320 0.000 0.000 0.269 30 K C -1.993 174.643 176.600 0.061 0.000 0.965 30 K CA -0.880 55.455 56.287 0.081 0.000 0.860 30 K CB 2.460 35.020 32.500 0.101 0.000 1.423 30 K HN 0.256 nan 8.250 nan 0.000 0.438 31 V N 1.801 121.739 119.914 0.040 0.000 2.427 31 V HA 0.369 4.489 4.120 0.000 0.000 0.286 31 V C -0.804 175.311 176.094 0.036 0.000 1.034 31 V CA -0.705 61.609 62.300 0.024 0.000 0.893 31 V CB 1.571 33.390 31.823 -0.006 0.000 0.982 31 V HN 0.574 nan 8.190 nan 0.000 0.452 32 V N 5.023 124.968 119.914 0.051 0.000 2.380 32 V HA 0.750 4.870 4.120 0.000 0.000 0.286 32 V C 0.845 176.979 176.094 0.066 0.000 1.015 32 V CA 0.491 62.820 62.300 0.049 0.000 0.834 32 V CB 0.381 32.231 31.823 0.045 0.000 1.009 32 V HN 1.227 nan 8.190 nan 0.000 0.428 33 G N 5.285 114.111 108.800 0.042 0.000 2.596 33 G HA2 -0.297 3.663 3.960 0.000 0.000 0.304 33 G HA3 -0.297 3.663 3.960 0.000 0.000 0.304 33 G C 0.342 175.257 174.900 0.026 0.000 1.189 33 G CA 0.637 45.765 45.100 0.046 0.000 0.986 33 G HN 0.995 nan 8.290 nan 0.000 0.548 34 D N 0.891 121.317 120.400 0.044 0.000 2.525 34 D HA 0.394 5.034 4.640 0.000 0.000 0.229 34 D C 0.340 176.490 176.300 -0.251 0.000 1.202 34 D CA -0.014 53.930 54.000 -0.094 0.000 0.828 34 D CB -0.252 40.470 40.800 -0.130 0.000 1.008 34 D HN 0.624 nan 8.370 nan 0.000 0.493 35 H N -1.028 118.002 119.070 -0.068 0.000 2.679 35 H HA 0.605 5.161 4.556 0.000 0.000 0.367 35 H C -0.830 174.457 175.328 -0.069 0.000 1.162 35 H CA -1.016 54.993 56.048 -0.065 0.000 1.181 35 H CB 2.487 32.230 29.762 -0.032 0.000 1.693 35 H HN -0.066 nan 8.280 nan 0.000 0.538 36 V N 1.856 121.799 119.914 0.048 0.000 2.513 36 V HA 0.372 4.493 4.120 0.000 0.000 0.299 36 V C -0.798 175.373 176.094 0.129 0.000 1.035 36 V CA -0.409 61.922 62.300 0.051 0.000 0.889 36 V CB 1.522 33.318 31.823 -0.045 0.000 0.988 36 V HN 0.822 nan 8.190 nan 0.000 0.440 37 E N 4.418 124.653 120.200 0.057 0.000 2.199 37 E HA 0.598 4.949 4.350 0.000 0.000 0.269 37 E C -1.482 175.016 176.600 -0.171 0.000 0.899 37 E CA -0.679 55.669 56.400 -0.085 0.000 0.772 37 E CB 2.510 32.163 29.700 -0.078 0.000 1.155 37 E HN 0.526 nan 8.360 nan 0.000 0.408 38 V N 3.706 123.452 119.914 -0.280 0.000 2.495 38 V HA 0.334 4.454 4.120 0.000 0.000 0.298 38 V C -0.499 175.293 176.094 -0.504 0.000 1.031 38 V CA -0.761 61.419 62.300 -0.200 0.000 0.871 38 V CB 1.433 33.315 31.823 0.097 0.000 0.988 38 V HN 0.647 nan 8.190 nan 0.000 0.432 39 H N 2.710 121.775 119.070 -0.008 0.000 2.679 39 H HA 0.828 5.384 4.556 0.001 0.000 0.360 39 H C -0.371 174.847 175.328 -0.185 0.000 1.105 39 H CA -0.409 55.576 56.048 -0.105 0.000 1.196 39 H CB 2.339 32.152 29.762 0.085 0.000 1.636 39 H HN 0.813 nan 8.280 nan 0.000 0.531 40 A N 2.870 125.514 122.820 -0.294 0.000 2.486 40 A HA 0.712 5.032 4.320 0.000 0.000 0.300 40 A C -0.762 176.600 177.584 -0.369 0.000 1.048 40 A CA -0.740 51.031 52.037 -0.445 0.000 0.696 40 A CB 2.347 20.687 19.000 -1.101 0.000 1.278 40 A HN 0.720 nan 8.150 nan 0.000 0.405 41 R N 0.888 121.368 120.500 -0.033 0.000 2.566 41 R HA 0.541 4.881 4.340 0.000 0.000 0.271 41 R C -1.919 174.631 176.300 0.417 0.000 1.071 41 R CA -0.508 55.734 56.100 0.237 0.000 0.915 41 R CB 1.586 31.990 30.300 0.174 0.000 1.228 41 R HN 1.036 nan 8.270 nan 0.000 0.449 42 H N 1.582 120.874 119.070 0.371 0.000 2.600 42 H HA 0.462 5.019 4.556 0.000 0.000 0.357 42 H C -1.611 173.742 175.328 0.042 0.000 1.106 42 H CA -0.433 55.725 56.048 0.183 0.000 1.193 42 H CB 1.762 31.566 29.762 0.070 0.000 1.594 42 H HN 0.642 nan 8.280 nan 0.000 0.526 43 E N 3.880 123.635 120.200 -0.741 0.000 2.340 43 E HA 0.316 4.666 4.350 0.000 0.000 0.273 43 E C -1.398 174.688 176.600 -0.857 0.000 0.891 43 E CA -0.804 55.147 56.400 -0.748 0.000 0.757 43 E CB 1.941 31.391 29.700 -0.417 0.000 1.231 43 E HN 0.847 nan 8.360 nan 0.000 0.439 44 E N 3.211 123.005 120.200 -0.677 0.000 2.416 44 E HA 0.611 4.961 4.350 0.000 0.000 0.273 44 E C -1.022 175.406 176.600 -0.285 0.000 0.935 44 E CA -1.112 55.079 56.400 -0.349 0.000 0.784 44 E CB 2.177 31.805 29.700 -0.120 0.000 1.301 44 E HN 0.317 nan 8.360 nan 0.000 0.454 45 R N 1.283 121.709 120.500 -0.123 0.000 2.502 45 R HA 0.274 4.614 4.340 0.000 0.000 0.298 45 R C -2.044 174.246 176.300 -0.015 0.000 1.018 45 R CA -1.671 54.401 56.100 -0.046 0.000 0.899 45 R CB 1.881 32.190 30.300 0.014 0.000 1.181 45 R HN 0.493 nan 8.270 nan 0.000 0.444 46 P HA -0.086 nan 4.420 nan 0.000 0.229 46 P C -0.566 176.750 177.300 0.027 0.000 1.160 46 P CA 1.141 64.250 63.100 0.014 0.000 0.777 46 P CB 0.284 31.998 31.700 0.022 0.000 0.814 47 D N -2.191 118.226 120.400 0.029 0.000 2.738 47 D HA -0.032 4.608 4.640 0.000 0.000 0.308 47 D C 0.398 176.670 176.300 -0.046 0.000 1.311 47 D CA -0.700 53.310 54.000 0.018 0.000 0.799 47 D CB -0.076 40.786 40.800 0.102 0.000 1.332 47 D HN -0.040 nan 8.370 nan 0.000 0.441 48 E N -0.964 119.119 120.200 -0.196 0.000 2.516 48 E HA -0.127 4.223 4.350 0.000 0.000 0.199 48 E C 0.002 176.315 176.600 -0.478 0.000 1.069 48 E CA 0.518 56.729 56.400 -0.316 0.000 0.876 48 E CB -0.397 29.069 29.700 -0.390 0.000 0.843 48 E HN 0.440 nan 8.360 nan 0.000 0.530 49 H N 0.191 119.284 119.070 0.039 0.000 2.542 49 H HA 0.395 4.952 4.556 0.000 0.000 0.283 49 H C 0.540 175.901 175.328 0.055 0.000 1.059 49 H CA 0.538 56.609 56.048 0.039 0.000 1.162 49 H CB 1.187 30.965 29.762 0.027 0.000 1.539 49 H HN 0.262 nan 8.280 nan 0.000 0.543 50 G N 0.024 108.901 108.800 0.128 0.000 2.645 50 G HA2 0.442 4.402 3.960 0.000 0.000 0.292 50 G HA3 0.442 4.402 3.960 0.000 0.000 0.292 50 G C -2.115 172.906 174.900 0.202 0.000 1.415 50 G CA -0.719 44.472 45.100 0.152 0.000 0.785 50 G HN 0.096 nan 8.290 nan 0.000 0.483 51 F N 0.070 120.026 119.950 0.010 0.000 2.670 51 F HA 0.670 5.197 4.527 0.000 0.000 0.332 51 F C -1.519 174.283 175.800 0.004 0.000 1.179 51 F CA -0.774 57.225 58.000 -0.002 0.000 1.076 51 F CB 1.338 40.336 39.000 -0.003 0.000 1.322 51 F HN 0.396 nan 8.300 nan 0.000 0.515 52 I N 5.346 125.640 120.570 -0.459 0.000 2.465 52 I HA 0.836 5.006 4.170 0.000 0.000 0.291 52 I C -0.716 175.120 176.117 -0.468 0.000 1.014 52 I CA -0.763 60.365 61.300 -0.285 0.000 1.093 52 I CB 1.947 39.871 38.000 -0.128 0.000 1.267 52 I HN 0.752 nan 8.210 nan 0.000 0.431 53 A N 6.208 128.896 122.820 -0.219 0.000 2.515 53 A HA 0.883 5.203 4.320 0.000 0.000 0.298 53 A C -0.947 176.673 177.584 0.060 0.000 1.059 53 A CA -0.712 51.248 52.037 -0.128 0.000 0.698 53 A CB 1.740 20.717 19.000 -0.038 0.000 1.289 53 A HN 0.732 nan 8.150 nan 0.000 0.404 54 R N 0.415 121.006 120.500 0.152 0.000 2.778 54 R HA 0.687 5.027 4.340 0.000 0.000 0.277 54 R C -0.820 175.703 176.300 0.373 0.000 0.977 54 R CA -0.597 55.649 56.100 0.242 0.000 0.950 54 R CB 2.180 32.592 30.300 0.186 0.000 1.165 54 R HN 0.923 nan 8.270 nan 0.000 0.474 55 E N 1.498 121.911 120.200 0.355 0.000 2.412 55 E HA 0.445 4.795 4.350 0.000 0.000 0.279 55 E C -1.632 175.099 176.600 0.218 0.000 0.984 55 E CA -0.853 55.709 56.400 0.270 0.000 0.788 55 E CB 2.069 31.908 29.700 0.232 0.000 1.277 55 E HN 0.371 nan 8.360 nan 0.000 0.455 56 F N 1.356 121.104 119.950 -0.337 0.000 2.608 56 F HA 0.534 5.061 4.527 0.000 0.000 0.309 56 F C -1.723 173.649 175.800 -0.713 0.000 1.103 56 F CA -0.269 57.540 58.000 -0.319 0.000 0.954 56 F CB 1.998 40.825 39.000 -0.288 0.000 1.267 56 F HN 0.560 nan 8.300 nan 0.000 0.444 57 H N 4.261 122.795 119.070 -0.893 0.000 2.947 57 H HA 0.458 5.014 4.556 0.000 0.000 0.354 57 H C -1.310 173.467 175.328 -0.917 0.000 1.085 57 H CA -0.880 54.714 56.048 -0.757 0.000 1.253 57 H CB 2.560 32.189 29.762 -0.221 0.000 1.757 57 H HN 0.763 nan 8.280 nan 0.000 0.523 58 R N 1.547 121.621 120.500 -0.710 0.000 2.725 58 R HA 0.491 4.832 4.340 0.000 0.000 0.277 58 R C -1.218 174.876 176.300 -0.342 0.000 0.987 58 R CA -0.792 55.016 56.100 -0.487 0.000 0.901 58 R CB 2.758 32.811 30.300 -0.411 0.000 1.207 58 R HN 0.683 nan 8.270 nan 0.000 0.463 59 R N 2.996 123.294 120.500 -0.336 0.000 2.599 59 R HA 0.388 4.728 4.340 0.000 0.000 0.295 59 R C -1.672 174.474 176.300 -0.256 0.000 0.963 59 R CA -0.494 55.500 56.100 -0.176 0.000 0.883 59 R CB 1.144 31.382 30.300 -0.103 0.000 1.171 59 R HN 0.590 nan 8.270 nan 0.000 0.450 60 Y N 1.656 122.015 120.300 0.097 0.000 2.462 60 Y HA 0.401 4.951 4.550 -0.000 0.000 0.346 60 Y C 0.056 175.955 175.900 -0.002 0.000 0.976 60 Y CA -0.903 57.260 58.100 0.105 0.000 1.044 60 Y CB 1.823 40.392 38.460 0.181 0.000 1.230 60 Y HN 0.397 nan 8.280 nan 0.000 0.455 61 R N 3.238 123.785 120.500 0.078 0.000 2.298 61 R HA 0.423 4.763 4.340 0.000 0.000 0.310 61 R C -1.054 175.084 176.300 -0.269 0.000 1.068 61 R CA -0.412 55.487 56.100 -0.335 0.000 0.957 61 R CB 0.408 30.533 30.300 -0.291 0.000 1.003 61 R HN 0.759 nan 8.270 nan 0.000 0.454 62 L N 7.209 128.183 121.223 -0.414 0.000 2.455 62 L HA 0.213 4.553 4.340 0.000 0.000 0.272 62 L C -1.776 174.986 176.870 -0.180 0.000 1.174 62 L CA -1.748 52.852 54.840 -0.399 0.000 0.869 62 L CB 0.682 42.516 42.059 -0.375 0.000 1.130 62 L HN 0.515 nan 8.230 nan 0.000 0.474 63 P HA 0.136 nan 4.420 nan 0.000 0.271 63 P C -2.460 174.823 177.300 -0.029 0.000 1.244 63 P CA -1.033 62.070 63.100 0.005 0.000 0.793 63 P CB -0.200 31.554 31.700 0.090 0.000 0.984 64 P HA 0.075 nan 4.420 nan 0.000 0.266 64 P C 0.937 178.220 177.300 -0.028 0.000 1.195 64 P CA 1.239 64.325 63.100 -0.023 0.000 0.768 64 P CB -0.006 31.690 31.700 -0.007 0.000 0.838 65 G N 0.793 109.567 108.800 -0.044 0.000 2.225 65 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 65 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 65 G C 0.180 175.027 174.900 -0.089 0.000 0.988 65 G CA -0.064 45.002 45.100 -0.057 0.000 0.625 65 G HN 0.550 nan 8.290 nan 0.000 0.527 66 V N 1.775 121.636 119.914 -0.088 0.000 2.715 66 V HA 0.375 4.495 4.120 0.000 0.000 0.299 66 V C 0.621 176.655 176.094 -0.099 0.000 1.054 66 V CA -0.016 62.219 62.300 -0.108 0.000 1.077 66 V CB 1.647 33.413 31.823 -0.094 0.000 0.972 66 V HN 0.378 nan 8.190 nan 0.000 0.484 67 D N 6.815 127.155 120.400 -0.099 0.000 2.325 67 D HA 0.170 4.810 4.640 0.000 0.000 0.251 67 D C -1.234 175.026 176.300 -0.067 0.000 1.196 67 D CA -1.993 51.963 54.000 -0.074 0.000 0.866 67 D CB 1.709 42.469 40.800 -0.067 0.000 1.101 67 D HN 0.268 nan 8.370 nan 0.000 0.476 68 P HA -0.050 nan 4.420 nan 0.000 0.226 68 P C 0.697 177.972 177.300 -0.041 0.000 1.153 68 P CA 0.430 63.492 63.100 -0.063 0.000 0.777 68 P CB 0.291 31.958 31.700 -0.055 0.000 0.794 69 A N -0.054 122.747 122.820 -0.031 0.000 2.218 69 A HA 0.380 4.700 4.320 0.000 0.000 0.209 69 A C 1.938 179.514 177.584 -0.014 0.000 1.168 69 A CA 0.745 52.771 52.037 -0.018 0.000 0.804 69 A CB -0.598 18.393 19.000 -0.015 0.000 0.834 69 A HN 0.203 nan 8.150 nan 0.000 0.482 70 A N -0.100 122.708 122.820 -0.020 0.000 2.610 70 A HA 0.537 4.858 4.320 0.000 0.000 0.286 70 A C 0.153 177.739 177.584 0.004 0.000 1.306 70 A CA -0.136 51.895 52.037 -0.011 0.000 0.942 70 A CB -0.232 18.753 19.000 -0.024 0.000 1.112 70 A HN 0.145 nan 8.150 nan 0.000 0.527 71 V N 1.554 121.471 119.914 0.005 0.000 2.509 71 V HA 0.505 4.625 4.120 0.000 0.000 0.284 71 V C 0.668 176.785 176.094 0.039 0.000 1.047 71 V CA 0.219 62.536 62.300 0.029 0.000 0.952 71 V CB 1.177 33.004 31.823 0.006 0.000 0.988 71 V HN 0.599 nan 8.190 nan 0.000 0.469 72 T N 0.861 115.448 114.554 0.056 0.000 2.924 72 T HA 0.797 5.148 4.350 0.000 0.000 0.291 72 T C -0.395 174.335 174.700 0.050 0.000 1.045 72 T CA -0.580 61.547 62.100 0.045 0.000 1.015 72 T CB 1.950 70.841 68.868 0.038 0.000 1.103 72 T HN 0.851 nan 8.240 nan 0.000 0.496 73 S N 0.009 115.733 115.700 0.040 0.000 2.548 73 S HA 0.866 5.336 4.470 0.000 0.000 0.286 73 S C -0.856 173.759 174.600 0.025 0.000 1.098 73 S CA -0.954 57.268 58.200 0.036 0.000 0.930 73 S CB 1.568 64.794 63.200 0.044 0.000 1.070 73 S HN 1.616 nan 8.310 nan 0.000 0.480 74 A N 1.757 124.588 122.820 0.018 0.000 2.437 74 A HA 0.707 5.027 4.320 0.000 0.000 0.293 74 A C -1.465 176.124 177.584 0.008 0.000 1.038 74 A CA -0.610 51.434 52.037 0.012 0.000 0.708 74 A CB 1.340 20.343 19.000 0.006 0.000 1.251 74 A HN 1.105 nan 8.150 nan 0.000 0.409 75 L N 3.284 124.512 121.223 0.009 0.000 2.280 75 L HA 0.628 4.968 4.340 0.000 0.000 0.287 75 L C 0.641 177.511 176.870 -0.001 0.000 1.023 75 L CA 0.132 54.976 54.840 0.006 0.000 0.819 75 L CB 1.251 43.320 42.059 0.016 0.000 1.212 75 L HN 0.835 nan 8.230 nan 0.000 0.420 76 S N 5.346 121.040 115.700 -0.010 0.000 2.600 76 S HA 0.446 4.916 4.470 0.000 0.000 0.265 76 S C -1.622 172.967 174.600 -0.018 0.000 1.325 76 S CA -0.663 57.528 58.200 -0.015 0.000 1.002 76 S CB 0.434 63.621 63.200 -0.021 0.000 0.921 76 S HN 0.668 nan 8.310 nan 0.000 0.554 77 P HA 0.012 nan 4.420 nan 0.000 0.226 77 P C 0.501 177.779 177.300 -0.037 0.000 1.153 77 P CA 0.869 63.955 63.100 -0.024 0.000 0.777 77 P CB 0.017 31.705 31.700 -0.019 0.000 0.794 78 E N -0.790 119.385 120.200 -0.041 0.000 2.465 78 E HA 0.193 4.543 4.350 0.000 0.000 0.191 78 E C 1.263 177.820 176.600 -0.072 0.000 1.053 78 E CA 0.317 56.684 56.400 -0.056 0.000 0.869 78 E CB -0.433 29.238 29.700 -0.047 0.000 0.977 78 E HN 0.252 nan 8.360 nan 0.000 0.483 79 G N 1.072 109.836 108.800 -0.059 0.000 2.149 79 G HA2 -0.257 3.704 3.960 0.000 0.000 0.235 79 G HA3 -0.257 3.704 3.960 0.000 0.000 0.235 79 G C 0.185 175.056 174.900 -0.048 0.000 1.018 79 G CA 0.274 45.337 45.100 -0.061 0.000 0.728 79 G HN 0.155 nan 8.290 nan 0.000 0.508 80 V N 0.875 120.766 119.914 -0.038 0.000 2.383 80 V HA 0.636 4.756 4.120 0.000 0.000 0.275 80 V C 0.439 176.521 176.094 -0.019 0.000 1.036 80 V CA -0.833 61.448 62.300 -0.031 0.000 0.889 80 V CB 1.591 33.394 31.823 -0.033 0.000 0.985 80 V HN 0.429 nan 8.190 nan 0.000 0.459 81 L N 5.269 126.484 121.223 -0.012 0.000 2.275 81 L HA 0.583 4.923 4.340 0.000 0.000 0.288 81 L C 0.191 177.054 176.870 -0.011 0.000 1.046 81 L CA 0.752 55.593 54.840 0.001 0.000 0.805 81 L CB 1.608 43.679 42.059 0.021 0.000 1.193 81 L HN 0.631 nan 8.230 nan 0.000 0.426 82 S N 6.268 121.959 115.700 -0.015 0.000 2.530 82 S HA 0.641 5.111 4.470 0.000 0.000 0.322 82 S C -0.450 174.134 174.600 -0.027 0.000 1.085 82 S CA -0.385 57.791 58.200 -0.039 0.000 1.096 82 S CB 0.592 63.772 63.200 -0.034 0.000 0.988 82 S HN 0.490 nan 8.310 nan 0.000 0.466 83 I N 3.725 124.264 120.570 -0.052 0.000 2.378 83 I HA 0.467 4.637 4.170 0.000 0.000 0.291 83 I C -0.363 175.754 176.117 -0.001 0.000 0.992 83 I CA -0.612 60.697 61.300 0.016 0.000 1.154 83 I CB 1.338 39.386 38.000 0.080 0.000 1.315 83 I HN 0.321 nan 8.210 nan 0.000 0.448 84 Q N 4.544 124.398 119.800 0.091 0.000 2.456 84 Q HA 0.872 5.212 4.340 0.000 0.000 0.283 84 Q C -1.229 174.887 176.000 0.193 0.000 1.084 84 Q CA -0.903 54.962 55.803 0.104 0.000 0.801 84 Q CB 3.157 31.925 28.738 0.049 0.000 1.434 84 Q HN 0.791 nan 8.270 nan 0.000 0.419 85 A N 0.419 123.373 122.820 0.223 0.000 2.606 85 A HA 0.868 5.189 4.320 0.000 0.000 0.293 85 A C -0.746 176.891 177.584 0.088 0.000 1.082 85 A CA -0.404 51.716 52.037 0.139 0.000 0.685 85 A CB 1.701 20.768 19.000 0.113 0.000 1.284 85 A HN 0.725 nan 8.150 nan 0.000 0.408 86 T N -1.132 113.395 114.554 -0.045 0.000 2.907 86 T HA 0.858 5.208 4.350 0.000 0.000 0.290 86 T C -3.166 171.330 174.700 -0.340 0.000 1.066 86 T CA -2.245 59.698 62.100 -0.262 0.000 1.012 86 T CB 1.577 70.389 68.868 -0.093 0.000 1.184 86 T HN 0.340 nan 8.240 nan 0.000 0.522 87 P HA 0.437 nan 4.420 nan 0.000 0.275 87 P C -0.545 176.649 177.300 -0.176 0.000 1.227 87 P CA -0.353 62.545 63.100 -0.337 0.000 0.781 87 P CB 0.193 31.680 31.700 -0.355 0.000 0.906 88 A N 2.785 125.531 122.820 -0.123 0.000 2.445 88 A HA 0.421 4.741 4.320 0.000 0.000 0.242 88 A C 0.629 178.174 177.584 -0.065 0.000 1.075 88 A CA 0.027 52.016 52.037 -0.080 0.000 0.777 88 A CB -0.414 18.549 19.000 -0.063 0.000 1.013 88 A HN 0.604 nan 8.150 nan 0.000 0.493 89 S N 0.647 116.320 115.700 -0.046 0.000 2.632 89 S HA 0.709 5.179 4.470 0.000 0.000 0.271 89 S C -0.022 174.563 174.600 -0.026 0.000 1.260 89 S CA -0.115 58.065 58.200 -0.032 0.000 1.010 89 S CB 1.450 64.636 63.200 -0.024 0.000 0.965 89 S HN 1.756 nan 8.310 nan 0.000 0.534 90 A N 1.121 123.929 122.820 -0.019 0.000 2.318 90 A HA 0.613 4.933 4.320 0.000 0.000 0.324 90 A C -0.209 177.368 177.584 -0.011 0.000 1.170 90 A CA -0.779 51.249 52.037 -0.015 0.000 0.810 90 A CB 0.960 19.952 19.000 -0.013 0.000 1.198 90 A HN 0.829 nan 8.150 nan 0.000 0.484 91 Q N 1.657 121.451 119.800 -0.010 0.000 2.337 91 Q HA 0.484 4.824 4.340 0.000 0.000 0.270 91 Q C 0.236 176.233 176.000 -0.006 0.000 1.002 91 Q CA 0.629 56.427 55.803 -0.007 0.000 0.888 91 Q CB 0.782 29.516 28.738 -0.007 0.000 1.222 91 Q HN 1.012 nan 8.270 nan 0.000 0.400 92 A N 3.005 125.823 122.820 -0.004 0.000 2.425 92 A HA 0.337 4.657 4.320 0.000 0.000 0.249 92 A C 0.614 178.196 177.584 -0.003 0.000 1.084 92 A CA 0.298 52.333 52.037 -0.003 0.000 0.781 92 A CB 0.214 19.213 19.000 -0.002 0.000 1.019 92 A HN 0.993 nan 8.150 nan 0.000 0.490 93 S N 1.285 116.984 115.700 -0.002 0.000 2.523 93 S HA 0.372 4.842 4.470 0.000 0.000 0.217 93 S C 0.200 174.800 174.600 -0.001 0.000 0.996 93 S CA -0.206 57.993 58.200 -0.002 0.000 0.921 93 S CB -0.397 62.802 63.200 -0.002 0.000 0.829 93 S HN 0.517 nan 8.310 nan 0.000 0.495 94 L N 1.514 122.736 121.223 -0.001 0.000 2.319 94 L HA 0.627 4.968 4.340 0.000 0.000 0.267 94 L C -2.513 174.357 176.870 -0.000 0.000 1.011 94 L CA -2.567 52.273 54.840 -0.000 0.000 0.818 94 L CB 0.689 42.748 42.059 0.000 0.000 1.316 94 L HN -0.052 nan 8.230 nan 0.000 0.432 95 P HA 0.134 nan 4.420 nan 0.000 0.267 95 P C -0.439 176.862 177.300 0.000 0.000 1.200 95 P CA -0.115 62.985 63.100 0.000 0.000 0.772 95 P CB 0.553 32.254 31.700 0.000 0.000 0.855 96 S N 0.000 115.700 115.700 0.001 0.000 2.498 96 S HA 0.000 4.470 4.470 0.000 0.000 0.327 96 S CA 0.000 58.201 58.200 0.001 0.000 1.107 96 S CB 0.000 63.201 63.200 0.001 0.000 0.593 96 S HN 0.000 nan 8.310 nan 0.000 0.517