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 1ntm_1_F DATA FIRST_RESID 6 DATA SEQUENCE VSASSRWLEG IRKWYYNAAG FNKLGLMRDD TIHENDDVKE AIRRLPENLY DATA SEQUENCE DDRVFRIKRA LDLSMRQQIL PKEQWTKYEE DKSYLEPYLK EVIRERKERE DATA SEQUENCE EWAKK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.119 176.094 0.042 0.000 1.182 6 V CA 0.000 62.322 62.300 0.037 0.000 1.235 6 V CB 0.000 31.840 31.823 0.028 0.000 1.184 7 S N 0.021 115.745 115.700 0.040 0.000 2.393 7 S HA 0.536 5.006 4.470 0.000 0.000 0.255 7 S C 1.779 176.412 174.600 0.054 0.000 1.210 7 S CA 0.708 58.931 58.200 0.039 0.000 1.013 7 S CB 0.952 64.167 63.200 0.026 0.000 1.055 7 S HN 0.851 nan 8.310 nan 0.000 0.483 8 A N 0.813 123.659 122.820 0.043 0.000 1.940 8 A HA -0.158 4.162 4.320 0.000 0.000 0.221 8 A C 2.309 179.955 177.584 0.103 0.000 1.190 8 A CA 2.836 54.904 52.037 0.052 0.000 0.647 8 A CB -1.695 17.306 19.000 0.001 0.000 0.821 8 A HN 0.705 nan 8.150 nan 0.000 0.457 9 S N -0.153 115.599 115.700 0.087 0.000 2.359 9 S HA -0.187 4.283 4.470 0.000 0.000 0.223 9 S C 2.267 176.964 174.600 0.161 0.000 1.039 9 S CA 1.670 59.946 58.200 0.128 0.000 1.042 9 S CB -0.574 62.675 63.200 0.082 0.000 0.915 9 S HN 0.645 nan 8.310 nan 0.000 0.439 10 S N 0.974 116.742 115.700 0.114 0.000 2.368 10 S HA -0.018 4.452 4.470 0.000 0.000 0.225 10 S C 1.987 176.658 174.600 0.119 0.000 1.030 10 S CA 0.863 59.124 58.200 0.101 0.000 0.999 10 S CB -0.210 63.035 63.200 0.075 0.000 0.844 10 S HN 0.382 nan 8.310 nan 0.000 0.459 11 R N -0.200 120.380 120.500 0.134 0.000 2.105 11 R HA -0.116 4.224 4.340 0.000 0.000 0.239 11 R C 2.205 178.625 176.300 0.201 0.000 1.135 11 R CA 1.390 57.578 56.100 0.145 0.000 0.967 11 R CB -0.279 30.102 30.300 0.135 0.000 0.861 11 R HN 0.599 nan 8.270 nan 0.000 0.442 12 W N 0.938 122.250 121.300 0.020 0.000 2.378 12 W HA -0.225 4.435 4.660 0.000 0.000 0.313 12 W C 1.748 178.281 176.519 0.022 0.000 1.197 12 W CA 0.749 58.102 57.345 0.012 0.000 1.304 12 W CB -0.185 29.276 29.460 0.002 0.000 1.148 12 W HN 0.096 nan 8.180 nan 0.000 0.494 13 L N 1.734 122.975 121.223 0.029 0.000 2.017 13 L HA -0.224 4.116 4.340 0.000 0.000 0.208 13 L C 2.376 179.201 176.870 -0.075 0.000 1.073 13 L CA 2.507 57.298 54.840 -0.083 0.000 0.745 13 L CB -1.267 40.800 42.059 0.013 0.000 0.894 13 L HN -0.095 nan 8.230 nan 0.000 0.432 14 E N -0.517 119.687 120.200 0.007 0.000 2.085 14 E HA -0.163 4.187 4.350 0.000 0.000 0.194 14 E C 2.088 178.652 176.600 -0.059 0.000 0.994 14 E CA 1.519 57.938 56.400 0.032 0.000 0.801 14 E CB -0.754 29.002 29.700 0.094 0.000 0.743 14 E HN 0.529 nan 8.360 nan 0.000 0.453 15 G N -0.030 108.727 108.800 -0.072 0.000 2.448 15 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 15 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 15 G C 1.629 176.416 174.900 -0.188 0.000 1.135 15 G CA 0.499 45.533 45.100 -0.109 0.000 0.784 15 G HN 0.260 nan 8.290 nan 0.000 0.543 16 I N -0.059 120.313 120.570 -0.330 0.000 2.252 16 I HA -0.125 4.045 4.170 0.000 0.000 0.245 16 I C 3.026 179.162 176.117 0.032 0.000 1.102 16 I CA 0.845 61.988 61.300 -0.261 0.000 1.385 16 I CB -0.179 37.564 38.000 -0.428 0.000 1.064 16 I HN 0.112 nan 8.210 nan 0.000 0.414 17 R N 0.709 121.178 120.500 -0.053 0.000 2.081 17 R HA -0.209 4.131 4.340 0.000 0.000 0.235 17 R C 2.330 178.515 176.300 -0.191 0.000 1.131 17 R CA 1.411 57.497 56.100 -0.024 0.000 0.960 17 R CB -0.264 30.046 30.300 0.016 0.000 0.856 17 R HN 0.238 nan 8.270 nan 0.000 0.436 18 K N -0.221 119.889 120.400 -0.484 0.000 2.211 18 K HA -0.197 4.123 4.320 0.000 0.000 0.203 18 K C 1.796 178.267 176.600 -0.215 0.000 1.050 18 K CA 1.254 57.087 56.287 -0.758 0.000 0.945 18 K CB -0.077 32.027 32.500 -0.660 0.000 0.732 18 K HN 0.254 nan 8.250 nan 0.000 0.451 19 W N 0.213 121.397 121.300 -0.193 0.000 2.441 19 W HA -0.197 4.464 4.660 0.000 0.000 0.302 19 W C 1.810 178.301 176.519 -0.046 0.000 1.191 19 W CA 1.223 58.507 57.345 -0.102 0.000 1.327 19 W CB -0.593 28.798 29.460 -0.114 0.000 1.128 19 W HN 0.108 nan 8.180 nan 0.000 0.522 20 Y N 0.029 120.031 120.300 -0.498 0.000 2.181 20 Y HA -0.309 4.241 4.550 0.000 0.000 0.288 20 Y C 2.545 178.133 175.900 -0.520 0.000 1.146 20 Y CA 2.528 60.175 58.100 -0.755 0.000 1.164 20 Y CB -1.411 36.889 38.460 -0.267 0.000 0.982 20 Y HN 0.174 nan 8.280 nan 0.000 0.515 21 Y N 1.215 121.340 120.300 -0.291 0.000 2.040 21 Y HA -0.379 4.172 4.550 0.000 0.000 0.275 21 Y C 2.196 177.763 175.900 -0.555 0.000 1.171 21 Y CA 2.530 60.436 58.100 -0.323 0.000 1.123 21 Y CB -0.893 37.498 38.460 -0.115 0.000 0.963 21 Y HN 0.207 nan 8.280 nan 0.000 0.493 22 N N -0.123 118.403 118.700 -0.290 0.000 2.289 22 N HA -0.156 4.584 4.740 0.000 0.000 0.184 22 N C 1.757 176.939 175.510 -0.547 0.000 1.016 22 N CA 1.290 54.139 53.050 -0.334 0.000 0.872 22 N CB -0.392 38.030 38.487 -0.108 0.000 0.973 22 N HN 0.545 nan 8.380 nan 0.000 0.433 23 A N 0.383 122.747 122.820 -0.760 0.000 1.898 23 A HA 0.194 4.514 4.320 0.000 0.000 0.214 23 A C 2.258 179.381 177.584 -0.768 0.000 1.183 23 A CA 1.333 52.904 52.037 -0.777 0.000 0.622 23 A CB -0.915 17.440 19.000 -1.075 0.000 0.824 23 A HN 0.274 nan 8.150 nan 0.000 0.444 24 A N -1.213 121.008 122.820 -0.998 0.000 1.917 24 A HA 0.207 4.527 4.320 0.000 0.000 0.219 24 A C 2.251 179.429 177.584 -0.676 0.000 1.182 24 A CA 2.084 53.620 52.037 -0.835 0.000 0.633 24 A CB -1.310 17.188 19.000 -0.835 0.000 0.819 24 A HN 2.009 nan 8.150 nan 0.000 0.448 25 G N -1.942 106.332 108.800 -0.876 0.000 2.153 25 G HA2 -0.360 3.600 3.960 0.000 0.000 0.252 25 G HA3 -0.360 3.600 3.960 0.000 0.000 0.252 25 G C 0.566 175.117 174.900 -0.582 0.000 0.994 25 G CA 0.820 45.493 45.100 -0.710 0.000 0.698 25 G HN 1.150 nan 8.290 nan 0.000 0.521 26 F N 0.953 120.646 119.950 -0.428 0.000 2.259 26 F HA 0.021 4.548 4.527 0.000 0.000 0.298 26 F C 2.176 177.798 175.800 -0.296 0.000 1.088 26 F CA 0.791 58.601 58.000 -0.316 0.000 1.358 26 F CB -0.819 38.036 39.000 -0.242 0.000 1.040 26 F HN 0.219 nan 8.300 nan 0.000 0.505 27 N N 2.031 120.504 118.700 -0.378 0.000 2.258 27 N HA -0.237 4.503 4.740 0.000 0.000 0.187 27 N C 1.273 176.623 175.510 -0.267 0.000 1.012 27 N CA 1.478 54.426 53.050 -0.169 0.000 0.870 27 N CB -0.631 37.748 38.487 -0.179 0.000 0.977 27 N HN 0.488 nan 8.380 nan 0.000 0.434 28 K N 0.473 120.500 120.400 -0.622 0.000 2.211 28 K HA 0.095 4.415 4.320 0.000 0.000 0.203 28 K C 1.486 177.840 176.600 -0.409 0.000 1.050 28 K CA 0.563 56.254 56.287 -0.994 0.000 0.945 28 K CB 0.020 31.873 32.500 -1.078 0.000 0.732 28 K HN 0.226 nan 8.250 nan 0.000 0.451 29 L N -0.065 121.022 121.223 -0.226 0.000 2.685 29 L HA 0.166 4.506 4.340 0.000 0.000 0.233 29 L C 0.961 177.804 176.870 -0.046 0.000 1.173 29 L CA -0.001 54.774 54.840 -0.109 0.000 0.961 29 L CB 0.163 42.167 42.059 -0.092 0.000 1.217 29 L HN 0.360 nan 8.230 nan 0.000 0.478 30 G N 0.261 109.061 108.800 -0.000 0.000 2.189 30 G HA2 -0.302 3.658 3.960 0.000 0.000 0.267 30 G HA3 -0.302 3.658 3.960 0.000 0.000 0.267 30 G C 0.521 175.463 174.900 0.070 0.000 0.975 30 G CA 0.228 45.363 45.100 0.059 0.000 0.644 30 G HN 0.271 nan 8.290 nan 0.000 0.537 31 L N -0.540 120.725 121.223 0.071 0.000 2.468 31 L HA 0.549 4.889 4.340 0.000 0.000 0.253 31 L C 1.261 178.259 176.870 0.212 0.000 1.237 31 L CA 0.171 55.068 54.840 0.095 0.000 0.823 31 L CB 0.403 42.498 42.059 0.060 0.000 1.124 31 L HN 0.237 nan 8.230 nan 0.000 0.504 32 M N -0.191 119.496 119.600 0.146 0.000 2.591 32 M HA 0.291 4.771 4.480 0.000 0.000 0.306 32 M C 0.774 177.043 176.300 -0.051 0.000 1.190 32 M CA -0.647 54.778 55.300 0.208 0.000 0.889 32 M CB 2.524 35.269 32.600 0.242 0.000 1.728 32 M HN 0.483 nan 8.290 nan 0.000 0.458 33 R N 0.873 121.408 120.500 0.058 0.000 2.136 33 R HA -0.217 4.123 4.340 0.000 0.000 0.242 33 R C 0.721 176.836 176.300 -0.308 0.000 1.131 33 R CA 2.588 58.548 56.100 -0.233 0.000 0.937 33 R CB -0.157 30.213 30.300 0.117 0.000 0.863 33 R HN 0.697 nan 8.270 nan 0.000 0.435 34 D N 0.406 120.661 120.400 -0.241 0.000 2.309 34 D HA -0.119 4.521 4.640 0.000 0.000 0.212 34 D C 1.192 177.364 176.300 -0.214 0.000 0.968 34 D CA 0.955 54.762 54.000 -0.322 0.000 0.882 34 D CB -0.309 40.094 40.800 -0.661 0.000 0.918 34 D HN 0.330 nan 8.370 nan 0.000 0.503 35 D N -0.715 119.609 120.400 -0.126 0.000 2.269 35 D HA -0.080 4.560 4.640 0.000 0.000 0.208 35 D C 2.060 178.274 176.300 -0.143 0.000 0.963 35 D CA 1.050 55.016 54.000 -0.058 0.000 0.864 35 D CB -0.198 40.584 40.800 -0.031 0.000 0.936 35 D HN 0.336 nan 8.370 nan 0.000 0.505 36 T N -1.854 112.542 114.554 -0.264 0.000 3.081 36 T HA 0.065 4.415 4.350 0.000 0.000 0.250 36 T C 1.065 175.672 174.700 -0.155 0.000 1.100 36 T CA -0.482 61.461 62.100 -0.260 0.000 1.038 36 T CB 0.217 68.787 68.868 -0.496 0.000 0.962 36 T HN -0.091 nan 8.240 nan 0.000 0.516 37 I N 3.778 124.266 120.570 -0.137 0.000 2.826 37 I HA 0.014 4.184 4.170 0.000 0.000 0.295 37 I C 0.498 176.613 176.117 -0.003 0.000 1.213 37 I CA -0.043 61.218 61.300 -0.066 0.000 1.436 37 I CB -0.039 37.913 38.000 -0.080 0.000 1.348 37 I HN 0.454 nan 8.210 nan 0.000 0.570 38 H N 7.477 126.511 119.070 -0.060 0.000 2.848 38 H HA 0.119 4.675 4.556 0.000 0.000 0.317 38 H C -0.268 175.043 175.328 -0.030 0.000 1.046 38 H CA -0.007 56.016 56.048 -0.042 0.000 1.470 38 H CB 0.289 30.032 29.762 -0.032 0.000 1.483 38 H HN 0.493 nan 8.280 nan 0.000 0.548 39 E N 4.839 124.790 120.200 -0.416 0.000 2.220 39 E HA 0.041 4.391 4.350 0.000 0.000 0.272 39 E C -0.081 176.195 176.600 -0.541 0.000 1.099 39 E CA -0.275 55.904 56.400 -0.368 0.000 0.907 39 E CB 0.150 29.747 29.700 -0.172 0.000 1.022 39 E HN 0.742 nan 8.360 nan 0.000 0.428 40 N N 1.978 120.469 118.700 -0.348 0.000 3.002 40 N HA 0.126 4.866 4.740 0.000 0.000 0.331 40 N C 0.186 175.633 175.510 -0.105 0.000 1.384 40 N CA -0.635 52.284 53.050 -0.217 0.000 0.780 40 N CB 0.338 38.740 38.487 -0.141 0.000 1.492 40 N HN -0.034 nan 8.380 nan 0.000 0.608 41 D N -0.345 120.020 120.400 -0.058 0.000 2.106 41 D HA -0.148 4.492 4.640 0.000 0.000 0.191 41 D C 0.803 177.089 176.300 -0.024 0.000 0.997 41 D CA 1.521 55.502 54.000 -0.032 0.000 0.834 41 D CB -0.371 40.420 40.800 -0.015 0.000 0.956 41 D HN 0.552 nan 8.370 nan 0.000 0.448 42 D N 0.240 120.628 120.400 -0.019 0.000 2.104 42 D HA -0.108 4.532 4.640 0.000 0.000 0.194 42 D C 2.333 178.628 176.300 -0.008 0.000 0.994 42 D CA 0.507 54.504 54.000 -0.006 0.000 0.830 42 D CB -0.527 40.273 40.800 0.000 0.000 0.959 42 D HN 0.096 nan 8.370 nan 0.000 0.452 43 V N 0.933 120.828 119.914 -0.032 0.000 2.407 43 V HA -0.250 3.870 4.120 0.000 0.000 0.248 43 V C 2.363 178.443 176.094 -0.023 0.000 1.055 43 V CA 1.607 63.887 62.300 -0.034 0.000 1.049 43 V CB -0.388 31.390 31.823 -0.075 0.000 0.662 43 V HN 0.138 nan 8.190 nan 0.000 0.455 44 K N -0.107 120.273 120.400 -0.032 0.000 2.026 44 K HA -0.226 4.094 4.320 0.000 0.000 0.208 44 K C 2.225 178.825 176.600 0.000 0.000 1.048 44 K CA 1.713 57.990 56.287 -0.017 0.000 0.929 44 K CB -0.193 32.292 32.500 -0.024 0.000 0.713 44 K HN 0.417 nan 8.250 nan 0.000 0.439 45 E N 0.900 121.100 120.200 -0.000 0.000 2.077 45 E HA -0.170 4.180 4.350 0.000 0.000 0.193 45 E C 1.711 178.321 176.600 0.017 0.000 0.989 45 E CA 1.656 58.060 56.400 0.007 0.000 0.800 45 E CB -0.205 29.501 29.700 0.011 0.000 0.746 45 E HN 0.288 nan 8.360 nan 0.000 0.452 46 A N 0.821 123.660 122.820 0.031 0.000 1.902 46 A HA -0.134 4.186 4.320 0.000 0.000 0.217 46 A C 2.163 179.750 177.584 0.005 0.000 1.181 46 A CA 1.527 53.596 52.037 0.054 0.000 0.623 46 A CB -0.646 18.410 19.000 0.093 0.000 0.818 46 A HN 0.358 nan 8.150 nan 0.000 0.443 47 I N -0.145 120.441 120.570 0.028 0.000 2.248 47 I HA -0.233 3.937 4.170 0.000 0.000 0.248 47 I C 2.479 178.630 176.117 0.057 0.000 1.107 47 I CA 1.738 63.077 61.300 0.064 0.000 1.373 47 I CB -1.253 36.800 38.000 0.088 0.000 1.055 47 I HN 0.434 nan 8.210 nan 0.000 0.418 48 R N 0.997 121.503 120.500 0.010 0.000 2.092 48 R HA -0.113 4.227 4.340 0.000 0.000 0.231 48 R C 2.221 178.471 176.300 -0.084 0.000 1.119 48 R CA 1.123 57.200 56.100 -0.037 0.000 0.970 48 R CB -0.006 30.276 30.300 -0.031 0.000 0.864 48 R HN 0.295 nan 8.270 nan 0.000 0.440 49 R N 0.072 120.516 120.500 -0.094 0.000 2.307 49 R HA 0.118 4.458 4.340 0.000 0.000 0.199 49 R C 0.276 176.376 176.300 -0.332 0.000 1.000 49 R CA -0.024 55.996 56.100 -0.135 0.000 1.023 49 R CB 0.008 30.296 30.300 -0.021 0.000 0.908 49 R HN 0.140 nan 8.270 nan 0.000 0.473 50 L N 2.484 123.485 121.223 -0.371 0.000 2.456 50 L HA 0.124 4.464 4.340 0.000 0.000 0.272 50 L C -1.911 174.839 176.870 -0.201 0.000 1.189 50 L CA -1.871 52.708 54.840 -0.435 0.000 0.846 50 L CB -0.045 41.910 42.059 -0.174 0.000 1.111 50 L HN -0.144 nan 8.230 nan 0.000 0.475 51 P HA 0.064 nan 4.420 nan 0.000 0.274 51 P C 0.324 177.615 177.300 -0.016 0.000 1.246 51 P CA -0.462 62.613 63.100 -0.041 0.000 0.795 51 P CB 0.731 32.443 31.700 0.020 0.000 1.006 52 E N 2.043 122.234 120.200 -0.015 0.000 2.048 52 E HA -0.321 4.029 4.350 0.000 0.000 0.202 52 E C 1.548 178.175 176.600 0.044 0.000 1.021 52 E CA 2.667 59.069 56.400 0.004 0.000 0.825 52 E CB -0.882 28.811 29.700 -0.012 0.000 0.756 52 E HN 0.653 nan 8.360 nan 0.000 0.454 53 N N -0.270 118.441 118.700 0.019 0.000 2.036 53 N HA -0.224 4.516 4.740 0.000 0.000 0.195 53 N C 2.066 177.565 175.510 -0.019 0.000 1.037 53 N CA 1.857 54.911 53.050 0.006 0.000 0.855 53 N CB -0.625 37.863 38.487 0.000 0.000 1.033 53 N HN 0.191 nan 8.380 nan 0.000 0.423 54 L N -0.917 120.281 121.223 -0.042 0.000 1.994 54 L HA -0.195 4.145 4.340 0.000 0.000 0.208 54 L C 2.644 179.422 176.870 -0.154 0.000 1.071 54 L CA 1.621 56.370 54.840 -0.152 0.000 0.745 54 L CB -0.863 41.108 42.059 -0.147 0.000 0.892 54 L HN 0.254 nan 8.230 nan 0.000 0.431 55 Y N 1.249 121.457 120.300 -0.153 0.000 2.151 55 Y HA -0.340 4.210 4.550 0.000 0.000 0.284 55 Y C 2.331 178.182 175.900 -0.082 0.000 1.166 55 Y CA 1.957 59.989 58.100 -0.114 0.000 1.163 55 Y CB -0.158 38.249 38.460 -0.088 0.000 0.974 55 Y HN 0.251 nan 8.280 nan 0.000 0.511 56 D N 0.174 120.641 120.400 0.113 0.000 2.084 56 D HA -0.185 4.455 4.640 0.000 0.000 0.194 56 D C 1.771 178.044 176.300 -0.045 0.000 0.990 56 D CA 1.656 55.684 54.000 0.047 0.000 0.826 56 D CB -0.540 40.304 40.800 0.074 0.000 0.971 56 D HN 0.433 nan 8.370 nan 0.000 0.453 57 D N 0.458 120.823 120.400 -0.059 0.000 2.116 57 D HA -0.179 4.461 4.640 0.000 0.000 0.193 57 D C 2.031 178.281 176.300 -0.084 0.000 0.998 57 D CA 0.753 54.728 54.000 -0.040 0.000 0.836 57 D CB -0.302 40.441 40.800 -0.095 0.000 0.951 57 D HN 0.195 nan 8.370 nan 0.000 0.449 58 R N 0.770 121.128 120.500 -0.237 0.000 2.096 58 R HA -0.170 4.170 4.340 0.000 0.000 0.240 58 R C 2.356 178.533 176.300 -0.204 0.000 1.139 58 R CA 1.833 57.785 56.100 -0.245 0.000 0.952 58 R CB -0.471 29.638 30.300 -0.319 0.000 0.854 58 R HN 0.221 nan 8.270 nan 0.000 0.436 59 V N -0.005 119.742 119.914 -0.279 0.000 2.407 59 V HA -0.191 3.929 4.120 0.000 0.000 0.248 59 V C 1.869 177.928 176.094 -0.059 0.000 1.055 59 V CA 2.079 64.256 62.300 -0.205 0.000 1.049 59 V CB -0.633 31.035 31.823 -0.259 0.000 0.662 59 V HN 0.448 nan 8.190 nan 0.000 0.455 60 F N 0.969 120.848 119.950 -0.118 0.000 2.206 60 F HA 0.026 4.553 4.527 0.000 0.000 0.298 60 F C 2.524 178.293 175.800 -0.052 0.000 1.090 60 F CA 1.729 59.688 58.000 -0.068 0.000 1.323 60 F CB -0.149 38.821 39.000 -0.051 0.000 1.028 60 F HN 0.043 nan 8.300 nan 0.000 0.492 61 R N 0.615 120.980 120.500 -0.224 0.000 2.082 61 R HA -0.170 4.170 4.340 0.000 0.000 0.234 61 R C 2.264 178.395 176.300 -0.281 0.000 1.136 61 R CA 2.268 58.204 56.100 -0.274 0.000 0.935 61 R CB -0.665 29.584 30.300 -0.085 0.000 0.842 61 R HN 0.353 nan 8.270 nan 0.000 0.430 62 I N 0.763 121.222 120.570 -0.186 0.000 2.248 62 I HA -0.337 3.833 4.170 0.000 0.000 0.248 62 I C 2.495 178.508 176.117 -0.173 0.000 1.107 62 I CA 1.374 62.583 61.300 -0.152 0.000 1.373 62 I CB -0.249 37.682 38.000 -0.116 0.000 1.055 62 I HN 0.197 nan 8.210 nan 0.000 0.418 63 K N 0.858 121.131 120.400 -0.211 0.000 2.025 63 K HA -0.170 4.150 4.320 0.000 0.000 0.207 63 K C 2.381 178.829 176.600 -0.252 0.000 1.049 63 K CA 1.136 57.314 56.287 -0.181 0.000 0.933 63 K CB -0.081 32.353 32.500 -0.110 0.000 0.714 63 K HN 0.070 nan 8.250 nan 0.000 0.438 64 R N 0.007 120.214 120.500 -0.488 0.000 2.094 64 R HA -0.201 4.139 4.340 0.000 0.000 0.239 64 R C 2.200 178.374 176.300 -0.210 0.000 1.137 64 R CA 1.715 57.569 56.100 -0.411 0.000 0.943 64 R CB -0.431 29.530 30.300 -0.566 0.000 0.850 64 R HN 0.308 nan 8.270 nan 0.000 0.433 65 A N 1.034 123.740 122.820 -0.190 0.000 1.845 65 A HA -0.172 4.148 4.320 0.000 0.000 0.215 65 A C 2.267 179.794 177.584 -0.094 0.000 1.195 65 A CA 1.357 53.322 52.037 -0.120 0.000 0.616 65 A CB -0.768 18.170 19.000 -0.104 0.000 0.832 65 A HN 0.297 nan 8.150 nan 0.000 0.443 66 L N -0.421 120.747 121.223 -0.093 0.000 2.051 66 L HA -0.282 4.058 4.340 0.000 0.000 0.214 66 L C 2.426 179.262 176.870 -0.057 0.000 1.076 66 L CA 1.986 56.786 54.840 -0.067 0.000 0.758 66 L CB -0.702 41.321 42.059 -0.061 0.000 0.890 66 L HN 0.564 nan 8.230 nan 0.000 0.433 67 D N -0.046 120.316 120.400 -0.064 0.000 2.123 67 D HA -0.191 4.449 4.640 0.000 0.000 0.196 67 D C 2.217 178.495 176.300 -0.038 0.000 0.992 67 D CA 1.283 55.256 54.000 -0.044 0.000 0.833 67 D CB 0.035 40.809 40.800 -0.044 0.000 0.954 67 D HN 0.219 nan 8.370 nan 0.000 0.455 68 L N -0.263 120.930 121.223 -0.049 0.000 2.023 68 L HA -0.097 4.243 4.340 0.000 0.000 0.205 68 L C 2.585 179.431 176.870 -0.040 0.000 1.073 68 L CA 1.200 56.016 54.840 -0.040 0.000 0.745 68 L CB -0.728 41.303 42.059 -0.048 0.000 0.900 68 L HN 0.079 nan 8.230 nan 0.000 0.435 69 S N -0.256 115.414 115.700 -0.050 0.000 2.440 69 S HA -0.267 4.203 4.470 0.000 0.000 0.238 69 S C 1.978 176.556 174.600 -0.036 0.000 1.010 69 S CA 1.492 59.664 58.200 -0.048 0.000 0.972 69 S CB -0.223 62.946 63.200 -0.052 0.000 0.774 69 S HN 0.358 nan 8.310 nan 0.000 0.501 70 M N 1.964 121.545 119.600 -0.032 0.000 2.074 70 M HA -0.087 4.393 4.480 0.000 0.000 0.259 70 M C 2.045 178.334 176.300 -0.019 0.000 1.079 70 M CA 1.814 57.100 55.300 -0.024 0.000 1.119 70 M CB -0.322 32.266 32.600 -0.020 0.000 1.297 70 M HN 0.387 nan 8.290 nan 0.000 0.416 71 R N 0.510 121.000 120.500 -0.017 0.000 2.328 71 R HA 0.052 4.392 4.340 0.000 0.000 0.206 71 R C 0.062 176.354 176.300 -0.013 0.000 0.990 71 R CA 0.342 56.435 56.100 -0.012 0.000 1.085 71 R CB -0.693 29.603 30.300 -0.006 0.000 0.998 71 R HN 0.601 nan 8.270 nan 0.000 0.484 72 Q N 0.474 120.261 119.800 -0.021 0.000 2.435 72 Q HA -0.200 4.140 4.340 0.000 0.000 0.286 72 Q C -0.440 175.547 176.000 -0.021 0.000 1.229 72 Q CA 0.930 56.718 55.803 -0.026 0.000 0.884 72 Q CB -0.663 28.059 28.738 -0.025 0.000 1.245 72 Q HN 0.527 nan 8.270 nan 0.000 0.488 73 Q N -0.452 119.337 119.800 -0.017 0.000 2.239 73 Q HA 0.734 5.074 4.340 0.000 0.000 0.193 73 Q C 0.020 176.011 176.000 -0.016 0.000 1.004 73 Q CA -0.474 55.325 55.803 -0.005 0.000 1.040 73 Q CB 1.310 30.052 28.738 0.007 0.000 1.149 73 Q HN 0.338 nan 8.270 nan 0.000 0.535 74 I N -0.523 120.052 120.570 0.009 0.000 3.195 74 I HA 0.272 4.442 4.170 0.000 0.000 0.313 74 I C -1.094 175.074 176.117 0.086 0.000 1.237 74 I CA -0.731 60.569 61.300 0.001 0.000 0.963 74 I CB 2.234 40.211 38.000 -0.037 0.000 1.278 74 I HN 0.363 nan 8.210 nan 0.000 0.460 75 L N 4.190 125.490 121.223 0.128 0.000 2.418 75 L HA 0.366 4.706 4.340 0.000 0.000 0.265 75 L C -2.172 174.947 176.870 0.414 0.000 1.143 75 L CA -1.506 53.479 54.840 0.242 0.000 0.809 75 L CB 0.294 42.506 42.059 0.254 0.000 1.124 75 L HN 0.290 nan 8.230 nan 0.000 0.456 76 P HA -0.073 nan 4.420 nan 0.000 0.266 76 P C 0.231 177.481 177.300 -0.083 0.000 1.186 76 P CA 0.067 63.226 63.100 0.098 0.000 0.767 76 P CB 0.480 32.199 31.700 0.033 0.000 0.820 77 K N 2.481 122.621 120.400 -0.433 0.000 2.103 77 K HA -0.213 4.107 4.320 0.000 0.000 0.207 77 K C 1.555 177.625 176.600 -0.883 0.000 1.048 77 K CA 1.883 57.384 56.287 -1.309 0.000 0.930 77 K CB -0.108 31.817 32.500 -0.958 0.000 0.716 77 K HN 0.545 nan 8.250 nan 0.000 0.444 78 E N 0.267 120.231 120.200 -0.393 0.000 2.130 78 E HA -0.244 4.106 4.350 0.000 0.000 0.196 78 E C 1.602 178.148 176.600 -0.090 0.000 0.998 78 E CA 1.261 57.544 56.400 -0.195 0.000 0.806 78 E CB -0.194 29.443 29.700 -0.106 0.000 0.738 78 E HN 0.453 nan 8.360 nan 0.000 0.459 79 Q N -0.278 119.509 119.800 -0.022 0.000 2.320 79 Q HA 0.023 4.363 4.340 0.000 0.000 0.201 79 Q C -0.236 175.923 176.000 0.265 0.000 0.910 79 Q CA -0.366 55.504 55.803 0.112 0.000 0.946 79 Q CB 0.155 28.966 28.738 0.121 0.000 1.062 79 Q HN 0.194 nan 8.270 nan 0.000 0.503 80 W N 2.094 123.416 121.300 0.037 0.000 2.089 80 W HA 0.060 4.720 4.660 0.000 0.000 0.355 80 W C 1.050 177.616 176.519 0.079 0.000 1.305 80 W CA -0.635 56.736 57.345 0.043 0.000 1.281 80 W CB -0.151 29.325 29.460 0.027 0.000 1.183 80 W HN -0.136 nan 8.180 nan 0.000 0.604 81 T N 0.697 115.463 114.554 0.353 0.000 2.733 81 T HA 0.360 4.710 4.350 0.000 0.000 0.294 81 T C -0.078 174.831 174.700 0.349 0.000 0.956 81 T CA -0.949 61.330 62.100 0.298 0.000 0.987 81 T CB 0.112 69.147 68.868 0.279 0.000 0.920 81 T HN 0.261 nan 8.240 nan 0.000 0.470 82 K N 4.127 124.670 120.400 0.239 0.000 2.401 82 K HA 0.108 4.428 4.320 0.000 0.000 0.278 82 K C 0.376 177.023 176.600 0.077 0.000 1.018 82 K CA -0.620 55.781 56.287 0.189 0.000 0.981 82 K CB 0.694 33.263 32.500 0.114 0.000 0.933 82 K HN 0.724 nan 8.250 nan 0.000 0.477 83 Y N 3.222 123.370 120.300 -0.253 0.000 2.398 83 Y HA -0.369 4.181 4.550 0.000 0.000 0.459 83 Y C 1.773 177.515 175.900 -0.263 0.000 1.229 83 Y CA 1.593 59.284 58.100 -0.682 0.000 1.982 83 Y CB 0.369 38.462 38.460 -0.612 0.000 1.633 83 Y HN 1.016 nan 8.280 nan 0.000 0.765 84 E N -1.038 118.735 120.200 -0.712 0.000 3.428 84 E HA -0.532 3.818 4.350 0.000 0.000 0.443 84 E C 1.173 177.630 176.600 -0.238 0.000 1.604 84 E CA 1.792 57.983 56.400 -0.349 0.000 1.328 84 E CB -1.604 28.041 29.700 -0.091 0.000 1.408 84 E HN 0.866 nan 8.360 nan 0.000 0.437 85 E N 2.053 122.197 120.200 -0.093 0.000 2.598 85 E HA -0.235 4.115 4.350 0.000 0.000 0.252 85 E C 0.363 176.960 176.600 -0.005 0.000 1.243 85 E CA 1.186 57.569 56.400 -0.028 0.000 0.946 85 E CB -0.541 29.174 29.700 0.024 0.000 0.827 85 E HN 0.277 nan 8.360 nan 0.000 0.526 86 D N 1.018 121.379 120.400 -0.065 0.000 2.347 86 D HA 0.022 4.662 4.640 0.000 0.000 0.235 86 D C -0.499 175.809 176.300 0.014 0.000 1.149 86 D CA -0.246 53.766 54.000 0.020 0.000 0.850 86 D CB 0.516 41.325 40.800 0.014 0.000 1.061 86 D HN -0.197 nan 8.370 nan 0.000 0.487 87 K N 2.341 122.795 120.400 0.090 0.000 2.276 87 K HA 0.159 4.479 4.320 0.000 0.000 0.285 87 K C -0.055 176.600 176.600 0.091 0.000 1.062 87 K CA -0.428 55.922 56.287 0.104 0.000 0.918 87 K CB 1.274 33.883 32.500 0.180 0.000 1.055 87 K HN 0.219 nan 8.250 nan 0.000 0.477 88 S N 3.841 119.551 115.700 0.016 0.000 4.120 88 S HA 0.031 4.501 4.470 0.000 0.000 0.196 88 S C 1.206 175.770 174.600 -0.059 0.000 1.447 88 S CA -0.587 57.566 58.200 -0.078 0.000 0.939 88 S CB -0.765 62.399 63.200 -0.059 0.000 1.496 88 S HN 0.591 nan 8.310 nan 0.000 0.460 89 Y N 0.041 120.384 120.300 0.071 0.000 2.224 89 Y HA -0.004 4.546 4.550 0.000 0.000 0.289 89 Y C 1.655 177.672 175.900 0.196 0.000 1.146 89 Y CA 0.788 58.958 58.100 0.116 0.000 1.182 89 Y CB -0.277 38.243 38.460 0.099 0.000 0.983 89 Y HN 0.415 nan 8.280 nan 0.000 0.524 90 L N 0.404 121.476 121.223 -0.251 0.000 2.209 90 L HA -0.090 4.250 4.340 0.000 0.000 0.207 90 L C 2.448 179.371 176.870 0.087 0.000 1.094 90 L CA 1.436 56.284 54.840 0.012 0.000 0.790 90 L CB -0.352 41.551 42.059 -0.260 0.000 0.932 90 L HN 0.414 nan 8.230 nan 0.000 0.447 91 E N 0.462 120.640 120.200 -0.037 0.000 2.068 91 E HA -0.269 4.081 4.350 0.000 0.000 0.207 91 E C -0.720 175.873 176.600 -0.011 0.000 1.032 91 E CA 2.390 58.775 56.400 -0.024 0.000 0.839 91 E CB -0.632 29.041 29.700 -0.046 0.000 0.758 91 E HN 0.315 nan 8.360 nan 0.000 0.457 92 P HA -0.173 nan 4.420 nan 0.000 0.216 92 P C 0.646 177.837 177.300 -0.181 0.000 1.150 92 P CA 1.499 64.501 63.100 -0.162 0.000 0.843 92 P CB -0.193 31.324 31.700 -0.305 0.000 0.787 93 Y N -1.000 119.310 120.300 0.017 0.000 2.163 93 Y HA -0.105 4.445 4.550 0.000 0.000 0.288 93 Y C 2.581 178.487 175.900 0.010 0.000 1.136 93 Y CA 0.877 58.990 58.100 0.022 0.000 1.147 93 Y CB -1.251 37.235 38.460 0.042 0.000 0.987 93 Y HN -0.143 nan 8.280 nan 0.000 0.509 94 L N 0.596 121.908 121.223 0.150 0.000 2.046 94 L HA -0.262 4.078 4.340 0.000 0.000 0.208 94 L C 2.480 179.374 176.870 0.039 0.000 1.077 94 L CA 1.817 56.702 54.840 0.074 0.000 0.747 94 L CB -0.431 41.652 42.059 0.039 0.000 0.896 94 L HN 0.291 nan 8.230 nan 0.000 0.432 95 K N 0.014 120.425 120.400 0.019 0.000 2.032 95 K HA -0.295 4.025 4.320 0.000 0.000 0.209 95 K C 1.935 178.539 176.600 0.007 0.000 1.048 95 K CA 1.956 58.245 56.287 0.004 0.000 0.927 95 K CB -0.041 32.451 32.500 -0.014 0.000 0.712 95 K HN 0.135 nan 8.250 nan 0.000 0.441 96 E N 0.422 120.626 120.200 0.006 0.000 2.110 96 E HA -0.118 4.232 4.350 0.000 0.000 0.193 96 E C 1.764 178.381 176.600 0.029 0.000 0.988 96 E CA 1.152 57.558 56.400 0.011 0.000 0.804 96 E CB -0.053 29.648 29.700 0.003 0.000 0.745 96 E HN 0.188 nan 8.360 nan 0.000 0.458 97 V N 0.500 120.440 119.914 0.044 0.000 2.427 97 V HA -0.208 3.912 4.120 0.000 0.000 0.248 97 V C 2.311 178.421 176.094 0.027 0.000 1.051 97 V CA 1.637 63.961 62.300 0.039 0.000 1.048 97 V CB -0.384 31.467 31.823 0.047 0.000 0.666 97 V HN 0.306 nan 8.190 nan 0.000 0.456 98 I N -0.348 120.236 120.570 0.024 0.000 2.252 98 I HA -0.191 3.979 4.170 0.000 0.000 0.245 98 I C 2.736 178.866 176.117 0.022 0.000 1.102 98 I CA 1.400 62.712 61.300 0.021 0.000 1.385 98 I CB -0.417 37.593 38.000 0.017 0.000 1.064 98 I HN 0.193 nan 8.210 nan 0.000 0.414 99 R N 1.214 121.727 120.500 0.021 0.000 2.115 99 R HA -0.172 4.168 4.340 0.000 0.000 0.230 99 R C 1.896 178.213 176.300 0.029 0.000 1.111 99 R CA 1.485 57.599 56.100 0.023 0.000 0.976 99 R CB -0.043 30.267 30.300 0.016 0.000 0.870 99 R HN 0.441 nan 8.270 nan 0.000 0.445 100 E N -0.018 120.197 120.200 0.025 0.000 2.046 100 E HA -0.183 4.167 4.350 0.000 0.000 0.190 100 E C 2.145 178.761 176.600 0.028 0.000 0.982 100 E CA 0.933 57.347 56.400 0.023 0.000 0.800 100 E CB -0.132 29.577 29.700 0.016 0.000 0.756 100 E HN 0.257 nan 8.360 nan 0.000 0.449 101 R N 1.525 122.041 120.500 0.027 0.000 2.091 101 R HA -0.161 4.179 4.340 0.000 0.000 0.238 101 R C 1.882 178.209 176.300 0.044 0.000 1.136 101 R CA 1.557 57.675 56.100 0.030 0.000 0.959 101 R CB 0.040 30.355 30.300 0.024 0.000 0.856 101 R HN -0.009 nan 8.270 nan 0.000 0.437 102 K N 0.132 120.558 120.400 0.045 0.000 2.211 102 K HA -0.174 4.146 4.320 0.000 0.000 0.203 102 K C 1.971 178.619 176.600 0.081 0.000 1.050 102 K CA 1.393 57.711 56.287 0.052 0.000 0.945 102 K CB -0.032 32.492 32.500 0.040 0.000 0.732 102 K HN 0.388 nan 8.250 nan 0.000 0.451 103 E N 1.381 121.636 120.200 0.093 0.000 2.046 103 E HA -0.162 4.188 4.350 0.000 0.000 0.190 103 E C 1.912 178.645 176.600 0.222 0.000 0.982 103 E CA 0.891 57.386 56.400 0.158 0.000 0.800 103 E CB 0.204 29.979 29.700 0.126 0.000 0.756 103 E HN 0.199 nan 8.360 nan 0.000 0.449 104 R N 0.488 121.064 120.500 0.126 0.000 2.083 104 R HA -0.149 4.191 4.340 0.000 0.000 0.237 104 R C 2.365 178.765 176.300 0.168 0.000 1.137 104 R CA 1.705 57.879 56.100 0.124 0.000 0.951 104 R CB -0.265 30.064 30.300 0.048 0.000 0.851 104 R HN 0.231 nan 8.270 nan 0.000 0.434 105 E N 0.180 120.448 120.200 0.114 0.000 2.160 105 E HA -0.182 4.168 4.350 0.000 0.000 0.195 105 E C 1.858 178.513 176.600 0.093 0.000 0.991 105 E CA 0.909 57.363 56.400 0.090 0.000 0.810 105 E CB 0.148 29.883 29.700 0.058 0.000 0.742 105 E HN 0.224 nan 8.360 nan 0.000 0.466 106 E N -0.680 119.588 120.200 0.114 0.000 2.112 106 E HA -0.122 4.228 4.350 0.000 0.000 0.190 106 E C 1.515 178.130 176.600 0.025 0.000 0.979 106 E CA 0.590 57.020 56.400 0.051 0.000 0.814 106 E CB -0.214 29.507 29.700 0.034 0.000 0.762 106 E HN 0.384 nan 8.360 nan 0.000 0.460 107 W N 1.283 122.585 121.300 0.002 0.000 2.402 107 W HA -0.043 4.617 4.660 0.000 0.000 0.286 107 W C 2.272 178.792 176.519 0.002 0.000 1.221 107 W CA 1.534 58.880 57.345 0.002 0.000 1.257 107 W CB -0.158 29.303 29.460 0.002 0.000 1.120 107 W HN 0.048 nan 8.180 nan 0.000 0.551 108 A N -0.178 122.768 122.820 0.211 0.000 2.119 108 A HA -0.123 4.197 4.320 0.000 0.000 0.217 108 A C 1.801 179.422 177.584 0.062 0.000 1.153 108 A CA 1.226 53.341 52.037 0.130 0.000 0.692 108 A CB -0.414 18.646 19.000 0.100 0.000 0.799 108 A HN 0.321 nan 8.150 nan 0.000 0.458 109 K N 0.764 121.179 120.400 0.025 0.000 2.186 109 K HA -0.021 4.299 4.320 0.000 0.000 0.202 109 K C 0.632 177.212 176.600 -0.034 0.000 1.052 109 K CA 0.643 56.925 56.287 -0.008 0.000 0.965 109 K CB -0.046 32.440 32.500 -0.024 0.000 0.746 109 K HN 0.596 nan 8.250 nan 0.000 0.457 110 K N 0.000 120.356 120.400 -0.074 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.224 56.287 -0.106 0.000 0.838 110 K CB 0.000 32.360 32.500 -0.233 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543