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 3a5g_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVGLSDSEE KLVRDAWAPI HGDLQGTANT VFYNYLKKYP SNQDKFETLK DATA SEQUENCE GHPLDEVKDT ANFKLIAGRI FTIFDNCVKN VGNDKGFQKV IADMSGPHVA DATA SEQUENCE RPITHGSYND LRGVIYDSMH LDSTHGAAWN KMMDNFFYVF YEcLDGRcSQ DATA SEQUENCE FS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.150 177.584 -0.723 0.000 1.274 1 A CA 0.000 51.459 52.037 -0.962 0.000 0.836 1 A CB 0.000 18.763 19.000 -0.395 0.000 0.831 2 F N 1.150 120.636 119.950 -0.774 0.000 2.543 2 F HA 0.465 4.996 4.527 0.006 0.000 0.375 2 F C 0.038 175.724 175.800 -0.190 0.000 1.075 2 F CA 0.914 58.768 58.000 -0.243 0.000 1.225 2 F CB 0.731 39.708 39.000 -0.038 0.000 1.099 2 F HN 0.326 nan 8.300 nan 0.000 0.561 3 V N 6.410 126.015 119.914 -0.515 0.000 2.409 3 V HA 0.391 4.514 4.120 0.006 0.000 0.290 3 V C 0.512 176.367 176.094 -0.398 0.000 1.017 3 V CA -0.814 61.303 62.300 -0.305 0.000 0.841 3 V CB 1.096 32.779 31.823 -0.233 0.000 1.003 3 V HN 0.977 nan 8.190 nan 0.000 0.426 4 G N 4.163 112.874 108.800 -0.149 0.000 2.559 4 G HA2 0.358 4.322 3.960 0.006 0.000 0.235 4 G HA3 0.358 4.322 3.960 0.006 0.000 0.235 4 G C -0.604 174.199 174.900 -0.161 0.000 1.266 4 G CA -0.103 44.932 45.100 -0.109 0.000 0.847 4 G HN 0.454 nan 8.290 nan 0.000 0.583 5 L N 0.849 121.974 121.223 -0.162 0.000 2.360 5 L HA 0.422 4.766 4.340 0.006 0.000 0.271 5 L C 1.173 177.994 176.870 -0.081 0.000 1.057 5 L CA -0.202 54.556 54.840 -0.137 0.000 0.803 5 L CB 1.661 43.625 42.059 -0.158 0.000 1.207 5 L HN 0.721 nan 8.230 nan 0.000 0.445 6 S N -0.281 115.380 115.700 -0.066 0.000 2.634 6 S HA 0.104 4.577 4.470 0.006 0.000 0.261 6 S C 0.814 175.392 174.600 -0.037 0.000 1.271 6 S CA -0.099 58.075 58.200 -0.044 0.000 0.985 6 S CB 0.673 63.850 63.200 -0.039 0.000 0.968 6 S HN 0.706 nan 8.310 nan 0.000 0.568 7 D N 1.135 121.519 120.400 -0.026 0.000 2.104 7 D HA -0.186 4.458 4.640 0.006 0.000 0.194 7 D C 2.117 178.406 176.300 -0.018 0.000 0.994 7 D CA 2.367 56.356 54.000 -0.018 0.000 0.830 7 D CB -0.490 40.303 40.800 -0.011 0.000 0.959 7 D HN 0.639 nan 8.370 nan 0.000 0.452 8 S N -0.405 115.281 115.700 -0.022 0.000 2.368 8 S HA -0.171 4.303 4.470 0.006 0.000 0.225 8 S C 1.981 176.560 174.600 -0.034 0.000 1.030 8 S CA 1.061 59.245 58.200 -0.027 0.000 0.999 8 S CB -0.593 62.588 63.200 -0.033 0.000 0.844 8 S HN 0.382 nan 8.310 nan 0.000 0.459 9 E N 1.578 121.755 120.200 -0.038 0.000 2.077 9 E HA -0.145 4.209 4.350 0.006 0.000 0.193 9 E C 2.278 178.866 176.600 -0.021 0.000 0.989 9 E CA 1.392 57.770 56.400 -0.038 0.000 0.800 9 E CB -0.199 29.469 29.700 -0.052 0.000 0.746 9 E HN 0.697 nan 8.360 nan 0.000 0.452 10 E N 0.812 120.995 120.200 -0.028 0.000 2.070 10 E HA -0.217 4.137 4.350 0.006 0.000 0.197 10 E C 2.072 178.686 176.600 0.024 0.000 1.004 10 E CA 0.806 57.198 56.400 -0.014 0.000 0.805 10 E CB -0.039 29.649 29.700 -0.020 0.000 0.744 10 E HN 0.004 nan 8.360 nan 0.000 0.451 11 K N 0.864 121.275 120.400 0.020 0.000 2.097 11 K HA -0.068 4.256 4.320 0.006 0.000 0.205 11 K C 2.207 178.851 176.600 0.073 0.000 1.050 11 K CA 0.693 57.005 56.287 0.041 0.000 0.938 11 K CB -0.269 32.245 32.500 0.023 0.000 0.718 11 K HN 0.182 nan 8.250 nan 0.000 0.442 12 L N 0.263 121.510 121.223 0.039 0.000 2.017 12 L HA -0.183 4.161 4.340 0.006 0.000 0.208 12 L C 2.392 179.398 176.870 0.226 0.000 1.073 12 L CA 0.790 55.655 54.840 0.041 0.000 0.745 12 L CB -0.537 41.455 42.059 -0.112 0.000 0.894 12 L HN -0.114 nan 8.230 nan 0.000 0.432 13 V N 0.155 120.190 119.914 0.202 0.000 2.252 13 V HA -0.340 3.784 4.120 0.006 0.000 0.249 13 V C 2.627 178.924 176.094 0.337 0.000 1.056 13 V CA 2.025 64.518 62.300 0.322 0.000 1.022 13 V CB -0.723 31.212 31.823 0.187 0.000 0.641 13 V HN 0.456 nan 8.190 nan 0.000 0.445 14 R N 0.195 120.827 120.500 0.221 0.000 2.096 14 R HA -0.193 4.150 4.340 0.006 0.000 0.240 14 R C 2.026 178.460 176.300 0.223 0.000 1.139 14 R CA 1.929 58.153 56.100 0.207 0.000 0.952 14 R CB -0.660 29.712 30.300 0.120 0.000 0.854 14 R HN 0.520 nan 8.270 nan 0.000 0.436 15 D N 0.735 121.257 120.400 0.205 0.000 2.144 15 D HA -0.086 4.558 4.640 0.006 0.000 0.200 15 D C 1.914 178.291 176.300 0.128 0.000 0.978 15 D CA 1.440 55.543 54.000 0.172 0.000 0.833 15 D CB -0.374 40.561 40.800 0.225 0.000 0.961 15 D HN 0.272 nan 8.370 nan 0.000 0.470 16 A N 0.581 123.526 122.820 0.209 0.000 1.917 16 A HA -0.196 4.128 4.320 0.006 0.000 0.219 16 A C 2.060 179.639 177.584 -0.008 0.000 1.182 16 A CA 1.245 53.310 52.037 0.046 0.000 0.633 16 A CB -1.135 17.936 19.000 0.118 0.000 0.819 16 A HN 0.493 nan 8.150 nan 0.000 0.448 17 W N 0.082 121.333 121.300 -0.081 0.000 2.863 17 W HA 0.166 4.830 4.660 0.005 0.000 0.258 17 W C 2.093 178.624 176.519 0.019 0.000 1.298 17 W CA 0.599 57.904 57.345 -0.067 0.000 1.451 17 W CB 0.069 29.610 29.460 0.134 0.000 1.107 17 W HN 0.458 nan 8.180 nan 0.000 0.641 18 A N 1.953 124.826 122.820 0.089 0.000 1.908 18 A HA -0.213 4.111 4.320 0.006 0.000 0.218 18 A C -0.348 177.202 177.584 -0.056 0.000 1.181 18 A CA 1.821 53.885 52.037 0.045 0.000 0.627 18 A CB -2.035 16.998 19.000 0.055 0.000 0.818 18 A HN 0.194 nan 8.150 nan 0.000 0.445 19 P HA -0.128 nan 4.420 nan 0.000 0.216 19 P C 1.340 178.504 177.300 -0.227 0.000 1.150 19 P CA 0.968 63.982 63.100 -0.144 0.000 0.837 19 P CB -0.124 31.491 31.700 -0.141 0.000 0.786 20 I N -1.791 118.533 120.570 -0.410 0.000 2.286 20 I HA -0.229 3.945 4.170 0.006 0.000 0.245 20 I C 2.526 178.320 176.117 -0.538 0.000 1.104 20 I CA 1.239 62.191 61.300 -0.581 0.000 1.397 20 I CB -0.759 36.607 38.000 -1.056 0.000 1.072 20 I HN 0.006 nan 8.210 nan 0.000 0.417 21 H N 1.206 119.865 119.070 -0.686 0.000 2.390 21 H HA -0.146 4.414 4.556 0.006 0.000 0.298 21 H C 2.090 177.352 175.328 -0.109 0.000 1.106 21 H CA 1.852 57.741 56.048 -0.265 0.000 1.297 21 H CB -0.337 29.402 29.762 -0.038 0.000 1.375 21 H HN 0.266 nan 8.280 nan 0.000 0.509 22 G N -1.428 107.285 108.800 -0.145 0.000 2.813 22 G HA2 -0.082 3.882 3.960 0.006 0.000 0.209 22 G HA3 -0.082 3.882 3.960 0.006 0.000 0.209 22 G C -0.028 174.786 174.900 -0.143 0.000 1.150 22 G CA 0.698 45.716 45.100 -0.137 0.000 0.785 22 G HN 0.474 nan 8.290 nan 0.000 0.535 23 D N -0.668 119.635 120.400 -0.163 0.000 2.849 23 D HA 0.156 4.800 4.640 0.006 0.000 0.314 23 D C 1.231 177.443 176.300 -0.147 0.000 1.210 23 D CA -0.611 53.307 54.000 -0.136 0.000 0.756 23 D CB 0.259 40.988 40.800 -0.118 0.000 1.222 23 D HN -0.067 nan 8.370 nan 0.000 0.521 24 L N 1.290 122.437 121.223 -0.126 0.000 1.988 24 L HA -0.031 4.313 4.340 0.006 0.000 0.207 24 L C 2.172 178.989 176.870 -0.089 0.000 1.071 24 L CA 1.983 56.789 54.840 -0.057 0.000 0.744 24 L CB -0.429 41.647 42.059 0.028 0.000 0.893 24 L HN 0.274 nan 8.230 nan 0.000 0.433 25 Q N -0.501 119.253 119.800 -0.076 0.000 2.050 25 Q HA -0.106 4.238 4.340 0.006 0.000 0.202 25 Q C 2.070 177.993 176.000 -0.128 0.000 0.980 25 Q CA 2.088 57.839 55.803 -0.088 0.000 0.840 25 Q CB -0.926 27.785 28.738 -0.045 0.000 0.898 25 Q HN 0.535 nan 8.270 nan 0.000 0.424 26 G N -1.069 107.663 108.800 -0.114 0.000 2.421 26 G HA2 -0.258 3.705 3.960 0.006 0.000 0.216 26 G HA3 -0.258 3.705 3.960 0.006 0.000 0.216 26 G C 1.473 176.284 174.900 -0.148 0.000 1.171 26 G CA 1.291 46.329 45.100 -0.104 0.000 0.775 26 G HN 0.441 nan 8.290 nan 0.000 0.543 27 T N 1.648 116.075 114.554 -0.212 0.000 2.684 27 T HA -0.025 4.329 4.350 0.006 0.000 0.267 27 T C 2.824 177.189 174.700 -0.558 0.000 1.036 27 T CA 1.675 63.606 62.100 -0.281 0.000 1.148 27 T CB -0.447 68.276 68.868 -0.241 0.000 0.863 27 T HN 0.386 nan 8.240 nan 0.000 0.436 28 A N 2.546 124.834 122.820 -0.885 0.000 1.865 28 A HA -0.218 4.106 4.320 0.006 0.000 0.217 28 A C 2.242 179.598 177.584 -0.379 0.000 1.191 28 A CA 1.878 53.201 52.037 -1.190 0.000 0.623 28 A CB -0.814 17.757 19.000 -0.716 0.000 0.826 28 A HN 0.422 nan 8.150 nan 0.000 0.444 29 N N -0.232 118.388 118.700 -0.133 0.000 2.061 29 N HA -0.123 4.621 4.740 0.006 0.000 0.193 29 N C 1.766 177.435 175.510 0.266 0.000 1.030 29 N CA 2.079 55.235 53.050 0.177 0.000 0.856 29 N CB -1.027 37.556 38.487 0.160 0.000 1.023 29 N HN 0.536 nan 8.380 nan 0.000 0.424 30 T N 0.874 115.487 114.554 0.098 0.000 2.737 30 T HA -0.018 4.336 4.350 0.006 0.000 0.265 30 T C 2.177 177.015 174.700 0.230 0.000 1.038 30 T CA 0.833 63.019 62.100 0.143 0.000 1.144 30 T CB -0.351 68.547 68.868 0.050 0.000 0.866 30 T HN -0.031 nan 8.240 nan 0.000 0.434 31 V N 1.047 121.046 119.914 0.142 0.000 2.343 31 V HA -0.104 4.020 4.120 0.006 0.000 0.247 31 V C 2.049 178.368 176.094 0.375 0.000 1.051 31 V CA 1.478 63.925 62.300 0.245 0.000 1.036 31 V CB -0.688 31.314 31.823 0.298 0.000 0.654 31 V HN 0.391 nan 8.190 nan 0.000 0.451 32 F N -0.025 120.028 119.950 0.170 0.000 2.171 32 F HA -0.211 4.319 4.527 0.005 0.000 0.300 32 F C 2.274 178.292 175.800 0.364 0.000 1.090 32 F CA 1.621 59.729 58.000 0.181 0.000 1.293 32 F CB -0.597 38.310 39.000 -0.154 0.000 1.013 32 F HN 0.287 nan 8.300 nan 0.000 0.486 33 Y N 1.175 121.687 120.300 0.352 0.000 2.145 33 Y HA -0.243 4.310 4.550 0.006 0.000 0.286 33 Y C 2.297 178.273 175.900 0.126 0.000 1.145 33 Y CA 2.190 60.463 58.100 0.288 0.000 1.148 33 Y CB -0.818 37.784 38.460 0.237 0.000 0.981 33 Y HN -0.008 nan 8.280 nan 0.000 0.507 34 N N -0.573 118.236 118.700 0.182 0.000 2.166 34 N HA -0.226 4.518 4.740 0.006 0.000 0.186 34 N C 1.694 177.254 175.510 0.084 0.000 1.019 34 N CA 1.583 54.685 53.050 0.087 0.000 0.856 34 N CB -0.975 37.634 38.487 0.202 0.000 0.993 34 N HN 0.546 nan 8.380 nan 0.000 0.426 35 Y N 1.648 121.989 120.300 0.067 0.000 2.114 35 Y HA -0.041 4.512 4.550 0.006 0.000 0.284 35 Y C 2.097 178.037 175.900 0.068 0.000 1.143 35 Y CA 1.351 59.551 58.100 0.166 0.000 1.135 35 Y CB -0.568 38.019 38.460 0.212 0.000 0.980 35 Y HN -0.038 nan 8.280 nan 0.000 0.499 36 L N 0.397 121.448 121.223 -0.287 0.000 2.191 36 L HA -0.197 4.146 4.340 0.006 0.000 0.212 36 L C 2.552 179.221 176.870 -0.334 0.000 1.103 36 L CA 1.780 56.384 54.840 -0.395 0.000 0.769 36 L CB -0.528 41.304 42.059 -0.377 0.000 0.908 36 L HN 0.226 nan 8.230 nan 0.000 0.438 37 K N 0.844 121.003 120.400 -0.402 0.000 2.076 37 K HA -0.192 4.132 4.320 0.006 0.000 0.204 37 K C 2.230 178.653 176.600 -0.296 0.000 1.051 37 K CA 1.175 57.225 56.287 -0.396 0.000 0.949 37 K CB 0.132 32.294 32.500 -0.563 0.000 0.726 37 K HN 0.049 nan 8.250 nan 0.000 0.443 38 K N -0.645 119.568 120.400 -0.312 0.000 2.167 38 K HA -0.069 4.255 4.320 0.006 0.000 0.203 38 K C -0.271 175.896 176.600 -0.721 0.000 1.052 38 K CA 0.828 56.816 56.287 -0.499 0.000 0.956 38 K CB 0.267 32.447 32.500 -0.534 0.000 0.735 38 K HN 0.109 nan 8.250 nan 0.000 0.451 39 Y N 0.506 120.671 120.300 -0.224 0.000 2.658 39 Y HA 0.263 4.816 4.550 0.005 0.000 0.362 39 Y C -2.041 173.691 175.900 -0.280 0.000 1.017 39 Y CA -2.295 55.659 58.100 -0.244 0.000 1.134 39 Y CB 1.365 39.639 38.460 -0.309 0.000 1.144 39 Y HN 0.095 nan 8.280 nan 0.000 0.655 40 P HA -0.180 nan 4.420 nan 0.000 0.222 40 P C 1.560 178.835 177.300 -0.042 0.000 1.147 40 P CA 1.589 64.632 63.100 -0.094 0.000 0.790 40 P CB 0.328 31.976 31.700 -0.087 0.000 0.780 41 S N 0.068 115.758 115.700 -0.017 0.000 2.419 41 S HA -0.170 4.304 4.470 0.006 0.000 0.235 41 S C 1.821 176.429 174.600 0.013 0.000 1.019 41 S CA 1.062 59.264 58.200 0.003 0.000 0.982 41 S CB -1.361 61.848 63.200 0.014 0.000 0.789 41 S HN 0.124 nan 8.310 nan 0.000 0.490 42 N N 1.448 120.146 118.700 -0.003 0.000 2.396 42 N HA -0.095 4.649 4.740 0.006 0.000 0.180 42 N C 1.834 177.466 175.510 0.205 0.000 1.028 42 N CA 1.006 54.096 53.050 0.066 0.000 0.893 42 N CB -0.409 38.103 38.487 0.042 0.000 0.967 42 N HN 0.701 nan 8.380 nan 0.000 0.440 43 Q N 1.088 120.982 119.800 0.156 0.000 2.135 43 Q HA -0.160 4.184 4.340 0.006 0.000 0.204 43 Q C 0.582 176.755 176.000 0.288 0.000 0.981 43 Q CA 1.392 57.356 55.803 0.268 0.000 0.856 43 Q CB 0.110 28.927 28.738 0.131 0.000 0.902 43 Q HN 0.167 nan 8.270 nan 0.000 0.425 44 D N 0.002 120.489 120.400 0.144 0.000 2.310 44 D HA -0.115 4.528 4.640 0.006 0.000 0.212 44 D C 1.326 177.659 176.300 0.056 0.000 0.965 44 D CA 0.703 54.759 54.000 0.094 0.000 0.879 44 D CB 0.086 40.912 40.800 0.043 0.000 0.921 44 D HN 0.180 nan 8.370 nan 0.000 0.510 45 K N -0.035 120.359 120.400 -0.010 0.000 2.365 45 K HA -0.028 4.296 4.320 0.006 0.000 0.199 45 K C 0.136 176.536 176.600 -0.334 0.000 1.045 45 K CA 0.228 56.389 56.287 -0.210 0.000 0.962 45 K CB -0.083 32.213 32.500 -0.341 0.000 0.759 45 K HN 0.203 nan 8.250 nan 0.000 0.469 46 F N 1.623 121.664 119.950 0.153 0.000 2.308 46 F HA 0.198 4.729 4.527 0.006 0.000 0.370 46 F C 1.382 177.264 175.800 0.137 0.000 1.100 46 F CA -0.682 57.417 58.000 0.165 0.000 1.108 46 F CB 1.126 40.267 39.000 0.236 0.000 1.293 46 F HN -0.192 nan 8.300 nan 0.000 0.478 47 E N 0.792 121.119 120.200 0.213 0.000 2.130 47 E HA -0.189 4.165 4.350 0.006 0.000 0.196 47 E C 2.241 178.956 176.600 0.192 0.000 0.998 47 E CA 1.996 58.490 56.400 0.157 0.000 0.806 47 E CB -0.222 29.540 29.700 0.105 0.000 0.738 47 E HN 0.701 nan 8.360 nan 0.000 0.459 48 T N -1.621 113.074 114.554 0.234 0.000 2.962 48 T HA -0.020 4.334 4.350 0.006 0.000 0.270 48 T C 1.972 176.849 174.700 0.295 0.000 1.088 48 T CA 0.601 62.840 62.100 0.232 0.000 1.127 48 T CB -0.128 68.859 68.868 0.198 0.000 0.883 48 T HN 0.084 nan 8.240 nan 0.000 0.493 49 L N -0.463 120.961 121.223 0.335 0.000 2.513 49 L HA 0.347 4.691 4.340 0.006 0.000 0.222 49 L C 1.281 178.343 176.870 0.321 0.000 1.096 49 L CA -0.240 54.823 54.840 0.371 0.000 0.857 49 L CB -0.134 42.148 42.059 0.371 0.000 1.026 49 L HN 0.163 nan 8.230 nan 0.000 0.469 50 K N 0.997 121.521 120.400 0.207 0.000 2.451 50 K HA 0.200 4.524 4.320 0.006 0.000 0.280 50 K C 1.027 177.540 176.600 -0.146 0.000 1.020 50 K CA 0.974 57.303 56.287 0.070 0.000 1.008 50 K CB 0.429 32.970 32.500 0.069 0.000 0.917 50 K HN 0.191 nan 8.250 nan 0.000 0.478 51 G N 2.886 111.596 108.800 -0.149 0.000 2.176 51 G HA2 -0.239 3.725 3.960 0.006 0.000 0.253 51 G HA3 -0.239 3.725 3.960 0.006 0.000 0.253 51 G C -0.617 174.071 174.900 -0.354 0.000 0.979 51 G CA 0.394 45.343 45.100 -0.253 0.000 0.641 51 G HN 0.816 nan 8.290 nan 0.000 0.530 52 H N 0.344 119.449 119.070 0.058 0.000 2.569 52 H HA 0.559 5.120 4.556 0.008 0.000 0.357 52 H C -2.427 172.925 175.328 0.041 0.000 1.153 52 H CA -2.117 53.960 56.048 0.048 0.000 1.193 52 H CB 1.415 31.210 29.762 0.055 0.000 1.602 52 H HN 0.080 nan 8.280 nan 0.000 0.523 53 P HA -0.100 nan 4.420 nan 0.000 0.266 53 P C 0.730 178.082 177.300 0.086 0.000 1.195 53 P CA -0.191 62.961 63.100 0.085 0.000 0.768 53 P CB 0.767 32.503 31.700 0.060 0.000 0.838 54 L N 3.228 124.486 121.223 0.059 0.000 2.043 54 L HA -0.208 4.135 4.340 0.006 0.000 0.212 54 L C 1.376 178.277 176.870 0.052 0.000 1.075 54 L CA 2.117 56.989 54.840 0.054 0.000 0.752 54 L CB -1.004 41.052 42.059 -0.005 0.000 0.891 54 L HN 0.274 nan 8.230 nan 0.000 0.432 55 D N -0.535 119.902 120.400 0.062 0.000 2.264 55 D HA -0.153 4.491 4.640 0.006 0.000 0.208 55 D C 2.084 178.360 176.300 -0.040 0.000 0.966 55 D CA 0.897 54.910 54.000 0.022 0.000 0.864 55 D CB 0.052 40.869 40.800 0.028 0.000 0.933 55 D HN 0.562 nan 8.370 nan 0.000 0.499 56 E N -0.055 120.137 120.200 -0.014 0.000 2.152 56 E HA -0.093 4.261 4.350 0.006 0.000 0.192 56 E C 2.089 178.649 176.600 -0.066 0.000 0.983 56 E CA 0.734 57.115 56.400 -0.031 0.000 0.818 56 E CB 0.397 30.103 29.700 0.009 0.000 0.758 56 E HN 0.267 nan 8.360 nan 0.000 0.467 57 V N -0.793 119.090 119.914 -0.052 0.000 3.471 57 V HA -0.013 4.111 4.120 0.006 0.000 0.258 57 V C 2.058 178.029 176.094 -0.205 0.000 1.192 57 V CA 0.831 63.104 62.300 -0.045 0.000 1.116 57 V CB -0.186 31.703 31.823 0.111 0.000 0.792 57 V HN 0.113 nan 8.190 nan 0.000 0.459 58 K N 0.889 121.019 120.400 -0.450 0.000 2.211 58 K HA -0.157 4.167 4.320 0.006 0.000 0.204 58 K C 1.222 177.431 176.600 -0.652 0.000 1.047 58 K CA 2.117 57.760 56.287 -1.074 0.000 0.935 58 K CB -0.461 31.594 32.500 -0.742 0.000 0.728 58 K HN 0.452 nan 8.250 nan 0.000 0.452 59 D N 1.670 121.889 120.400 -0.302 0.000 2.339 59 D HA -0.021 4.622 4.640 0.006 0.000 0.217 59 D C 0.247 176.514 176.300 -0.056 0.000 1.050 59 D CA 0.589 54.497 54.000 -0.154 0.000 0.856 59 D CB 0.391 41.115 40.800 -0.126 0.000 0.922 59 D HN 0.462 nan 8.370 nan 0.000 0.518 60 T N -2.526 112.016 114.554 -0.020 0.000 2.904 60 T HA 0.476 4.830 4.350 0.006 0.000 0.290 60 T C 1.555 176.321 174.700 0.109 0.000 1.018 60 T CA -0.344 61.782 62.100 0.043 0.000 1.075 60 T CB 2.202 71.096 68.868 0.044 0.000 0.986 60 T HN -0.084 nan 8.240 nan 0.000 0.523 61 A N 2.055 124.920 122.820 0.075 0.000 1.908 61 A HA -0.162 4.162 4.320 0.006 0.000 0.218 61 A C 2.420 180.066 177.584 0.102 0.000 1.181 61 A CA 1.717 53.801 52.037 0.078 0.000 0.627 61 A CB -1.150 17.879 19.000 0.048 0.000 0.818 61 A HN 0.925 nan 8.150 nan 0.000 0.445 62 N N -1.121 117.647 118.700 0.113 0.000 2.120 62 N HA -0.161 4.582 4.740 0.006 0.000 0.188 62 N C 1.604 177.206 175.510 0.153 0.000 1.024 62 N CA 1.678 54.800 53.050 0.121 0.000 0.852 62 N CB -0.398 38.165 38.487 0.127 0.000 1.003 62 N HN 0.511 nan 8.380 nan 0.000 0.424 63 F N 1.958 121.952 119.950 0.073 0.000 2.095 63 F HA -0.173 4.357 4.527 0.005 0.000 0.298 63 F C 2.237 178.089 175.800 0.087 0.000 1.104 63 F CA 1.544 59.622 58.000 0.130 0.000 1.232 63 F CB -0.006 39.084 39.000 0.150 0.000 0.987 63 F HN -0.046 nan 8.300 nan 0.000 0.475 64 K N 0.315 120.884 120.400 0.283 0.000 2.097 64 K HA -0.140 4.183 4.320 0.006 0.000 0.205 64 K C 2.096 178.679 176.600 -0.029 0.000 1.050 64 K CA 1.421 57.788 56.287 0.132 0.000 0.938 64 K CB -0.424 32.168 32.500 0.153 0.000 0.718 64 K HN 0.392 nan 8.250 nan 0.000 0.442 65 L N 1.285 122.499 121.223 -0.015 0.000 1.989 65 L HA -0.230 4.114 4.340 0.006 0.000 0.211 65 L C 2.108 178.902 176.870 -0.127 0.000 1.071 65 L CA 1.482 56.297 54.840 -0.042 0.000 0.749 65 L CB -0.165 41.893 42.059 -0.002 0.000 0.890 65 L HN 0.138 nan 8.230 nan 0.000 0.431 66 I N -0.094 120.341 120.570 -0.225 0.000 2.127 66 I HA -0.319 3.855 4.170 0.006 0.000 0.241 66 I C 2.782 178.507 176.117 -0.652 0.000 1.075 66 I CA 1.336 62.379 61.300 -0.428 0.000 1.334 66 I CB -0.631 36.993 38.000 -0.625 0.000 1.040 66 I HN 0.370 nan 8.210 nan 0.000 0.405 67 A N 0.830 123.165 122.820 -0.809 0.000 1.883 67 A HA -0.182 4.142 4.320 0.006 0.000 0.217 67 A C 2.441 179.896 177.584 -0.216 0.000 1.186 67 A CA 2.156 53.814 52.037 -0.632 0.000 0.624 67 A CB -1.587 17.169 19.000 -0.406 0.000 0.822 67 A HN 0.488 nan 8.150 nan 0.000 0.444 68 G N 0.040 108.754 108.800 -0.144 0.000 2.408 68 G HA2 -0.241 3.723 3.960 0.006 0.000 0.217 68 G HA3 -0.241 3.723 3.960 0.006 0.000 0.217 68 G C 1.703 176.630 174.900 0.044 0.000 1.150 68 G CA 1.090 46.181 45.100 -0.015 0.000 0.776 68 G HN 0.763 nan 8.290 nan 0.000 0.542 69 R N 0.240 120.726 120.500 -0.023 0.000 2.115 69 R HA 0.108 4.452 4.340 0.006 0.000 0.230 69 R C 2.288 178.588 176.300 0.001 0.000 1.111 69 R CA 1.146 57.243 56.100 -0.005 0.000 0.976 69 R CB -0.581 29.706 30.300 -0.022 0.000 0.870 69 R HN 0.378 nan 8.270 nan 0.000 0.445 70 I N 0.627 121.202 120.570 0.008 0.000 2.127 70 I HA -0.256 3.918 4.170 0.006 0.000 0.241 70 I C 2.007 178.184 176.117 0.100 0.000 1.075 70 I CA 1.497 62.809 61.300 0.019 0.000 1.334 70 I CB -0.354 37.715 38.000 0.115 0.000 1.040 70 I HN 0.041 nan 8.210 nan 0.000 0.405 71 F N 0.957 120.977 119.950 0.118 0.000 2.216 71 F HA -0.179 4.351 4.527 0.005 0.000 0.300 71 F C 2.705 178.667 175.800 0.270 0.000 1.085 71 F CA 1.424 59.609 58.000 0.309 0.000 1.326 71 F CB -1.173 37.980 39.000 0.255 0.000 1.027 71 F HN 0.012 nan 8.300 nan 0.000 0.497 72 T N 0.648 115.354 114.554 0.254 0.000 2.746 72 T HA -0.160 4.194 4.350 0.006 0.000 0.267 72 T C 2.163 176.889 174.700 0.044 0.000 1.039 72 T CA 1.213 63.406 62.100 0.155 0.000 1.142 72 T CB -0.245 68.677 68.868 0.090 0.000 0.866 72 T HN 0.009 nan 8.240 nan 0.000 0.444 73 I N 0.738 121.249 120.570 -0.099 0.000 2.127 73 I HA -0.111 4.063 4.170 0.006 0.000 0.241 73 I C 2.130 178.039 176.117 -0.346 0.000 1.075 73 I CA 1.528 62.664 61.300 -0.273 0.000 1.334 73 I CB -1.349 36.388 38.000 -0.438 0.000 1.040 73 I HN 0.194 nan 8.210 nan 0.000 0.405 74 F N 1.278 121.072 119.950 -0.260 0.000 2.134 74 F HA -0.221 4.310 4.527 0.006 0.000 0.299 74 F C 2.422 177.915 175.800 -0.511 0.000 1.097 74 F CA 1.660 59.348 58.000 -0.520 0.000 1.264 74 F CB -1.023 37.538 39.000 -0.731 0.000 1.001 74 F HN 0.156 nan 8.300 nan 0.000 0.479 75 D N -0.056 120.407 120.400 0.105 0.000 2.123 75 D HA -0.189 4.454 4.640 0.006 0.000 0.196 75 D C 1.905 178.274 176.300 0.114 0.000 0.992 75 D CA 1.487 55.684 54.000 0.328 0.000 0.833 75 D CB -0.156 41.003 40.800 0.598 0.000 0.954 75 D HN 0.035 nan 8.370 nan 0.000 0.455 76 N N -0.575 118.148 118.700 0.038 0.000 2.188 76 N HA -0.102 4.642 4.740 0.006 0.000 0.184 76 N C 1.873 177.347 175.510 -0.059 0.000 1.018 76 N CA 0.611 53.658 53.050 -0.006 0.000 0.858 76 N CB -0.688 37.779 38.487 -0.035 0.000 0.989 76 N HN 0.330 nan 8.380 nan 0.000 0.426 77 C N 0.065 119.274 119.300 -0.150 0.000 2.429 77 C HA 0.002 4.466 4.460 0.006 0.000 0.277 77 C C 2.823 177.855 174.990 0.071 0.000 1.262 77 C CA 0.275 59.202 59.018 -0.152 0.000 1.733 77 C CB -0.880 26.669 27.740 -0.320 0.000 2.010 77 C HN 0.211 nan 8.230 nan 0.000 0.483 78 V N 1.028 120.885 119.914 -0.094 0.000 2.343 78 V HA -0.236 3.888 4.120 0.006 0.000 0.247 78 V C 2.452 178.560 176.094 0.023 0.000 1.051 78 V CA 1.791 64.041 62.300 -0.082 0.000 1.036 78 V CB -0.635 31.005 31.823 -0.306 0.000 0.654 78 V HN 0.559 nan 8.190 nan 0.000 0.451 79 K N 0.281 120.701 120.400 0.034 0.000 2.160 79 K HA -0.214 4.109 4.320 0.006 0.000 0.206 79 K C 1.309 177.947 176.600 0.064 0.000 1.047 79 K CA 2.011 58.329 56.287 0.052 0.000 0.930 79 K CB -0.265 32.273 32.500 0.063 0.000 0.720 79 K HN 0.489 nan 8.250 nan 0.000 0.450 80 N N -0.099 118.661 118.700 0.100 0.000 2.251 80 N HA -0.022 4.722 4.740 0.006 0.000 0.217 80 N C 1.114 176.724 175.510 0.167 0.000 1.124 80 N CA -0.071 53.061 53.050 0.136 0.000 0.843 80 N CB 0.768 39.351 38.487 0.160 0.000 1.024 80 N HN 0.003 nan 8.380 nan 0.000 0.501 81 V N -2.603 117.375 119.914 0.108 0.000 2.594 81 V HA -0.024 4.100 4.120 0.006 0.000 0.253 81 V C 1.833 177.904 176.094 -0.038 0.000 1.069 81 V CA 1.911 64.202 62.300 -0.015 0.000 1.082 81 V CB -1.041 30.754 31.823 -0.047 0.000 0.680 81 V HN 0.220 nan 8.190 nan 0.000 0.469 82 G N 0.737 109.540 108.800 0.005 0.000 3.181 82 G HA2 0.077 4.041 3.960 0.006 0.000 0.219 82 G HA3 0.077 4.041 3.960 0.006 0.000 0.219 82 G C 0.431 175.341 174.900 0.016 0.000 1.182 82 G CA 0.258 45.359 45.100 0.002 0.000 0.791 82 G HN 0.668 nan 8.290 nan 0.000 0.537 83 N N -0.136 118.585 118.700 0.035 0.000 2.640 83 N HA 0.119 4.862 4.740 0.006 0.000 0.262 83 N C -0.096 175.455 175.510 0.068 0.000 1.174 83 N CA -0.481 52.596 53.050 0.045 0.000 0.791 83 N CB 0.934 39.451 38.487 0.050 0.000 1.279 83 N HN -0.211 nan 8.380 nan 0.000 0.535 84 D N 1.724 122.143 120.400 0.033 0.000 2.104 84 D HA -0.220 4.424 4.640 0.006 0.000 0.194 84 D C 1.596 177.876 176.300 -0.033 0.000 0.994 84 D CA 1.335 55.325 54.000 -0.016 0.000 0.830 84 D CB 0.246 40.953 40.800 -0.155 0.000 0.959 84 D HN 0.567 nan 8.370 nan 0.000 0.452 85 K N 0.352 120.734 120.400 -0.029 0.000 2.032 85 K HA -0.119 4.205 4.320 0.006 0.000 0.209 85 K C 2.121 178.733 176.600 0.019 0.000 1.048 85 K CA 1.721 58.003 56.287 -0.009 0.000 0.927 85 K CB -0.397 32.099 32.500 -0.006 0.000 0.712 85 K HN 0.150 nan 8.250 nan 0.000 0.441 86 G N 0.155 108.979 108.800 0.040 0.000 2.402 86 G HA2 -0.264 3.700 3.960 0.006 0.000 0.216 86 G HA3 -0.264 3.700 3.960 0.006 0.000 0.216 86 G C 1.354 176.285 174.900 0.051 0.000 1.162 86 G CA 0.629 45.752 45.100 0.039 0.000 0.777 86 G HN 0.395 nan 8.290 nan 0.000 0.539 87 F N 1.438 121.352 119.950 -0.059 0.000 2.095 87 F HA -0.150 4.382 4.527 0.007 0.000 0.298 87 F C 3.010 178.724 175.800 -0.144 0.000 1.104 87 F CA 2.243 60.201 58.000 -0.071 0.000 1.232 87 F CB -0.141 38.859 39.000 -0.000 0.000 0.987 87 F HN 0.193 nan 8.300 nan 0.000 0.475 88 Q N -0.156 119.662 119.800 0.030 0.000 2.124 88 Q HA -0.242 4.102 4.340 0.006 0.000 0.202 88 Q C 2.109 177.992 176.000 -0.195 0.000 0.977 88 Q CA 1.775 57.458 55.803 -0.201 0.000 0.850 88 Q CB -0.273 28.339 28.738 -0.211 0.000 0.901 88 Q HN 0.205 nan 8.270 nan 0.000 0.429 89 K N 0.648 120.989 120.400 -0.098 0.000 2.057 89 K HA -0.118 4.206 4.320 0.006 0.000 0.207 89 K C 1.789 178.306 176.600 -0.139 0.000 1.049 89 K CA 1.072 57.311 56.287 -0.080 0.000 0.931 89 K CB -0.465 32.010 32.500 -0.040 0.000 0.714 89 K HN 0.031 nan 8.250 nan 0.000 0.440 90 V N 1.061 120.860 119.914 -0.192 0.000 2.287 90 V HA -0.273 3.850 4.120 0.006 0.000 0.248 90 V C 2.270 178.184 176.094 -0.300 0.000 1.053 90 V CA 2.166 64.327 62.300 -0.232 0.000 1.027 90 V CB -0.393 31.262 31.823 -0.280 0.000 0.646 90 V HN 0.302 nan 8.190 nan 0.000 0.447 91 I N 0.195 120.498 120.570 -0.444 0.000 2.202 91 I HA -0.179 3.995 4.170 0.006 0.000 0.242 91 I C 2.695 178.630 176.117 -0.304 0.000 1.091 91 I CA 1.353 62.329 61.300 -0.540 0.000 1.368 91 I CB -0.716 36.770 38.000 -0.857 0.000 1.058 91 I HN 0.265 nan 8.210 nan 0.000 0.410 92 A N 0.764 123.451 122.820 -0.222 0.000 1.917 92 A HA -0.274 4.050 4.320 0.006 0.000 0.219 92 A C 1.924 179.470 177.584 -0.064 0.000 1.182 92 A CA 2.341 54.320 52.037 -0.096 0.000 0.633 92 A CB -0.681 18.305 19.000 -0.024 0.000 0.819 92 A HN 0.373 nan 8.150 nan 0.000 0.448 93 D N -0.414 119.939 120.400 -0.078 0.000 2.178 93 D HA -0.119 4.524 4.640 0.006 0.000 0.202 93 D C 1.829 178.113 176.300 -0.027 0.000 0.974 93 D CA 1.838 55.808 54.000 -0.049 0.000 0.841 93 D CB -0.304 40.463 40.800 -0.054 0.000 0.953 93 D HN 0.678 nan 8.370 nan 0.000 0.478 94 M N -0.397 119.178 119.600 -0.042 0.000 2.556 94 M HA 0.152 4.636 4.480 0.006 0.000 0.245 94 M C 1.710 178.135 176.300 0.209 0.000 1.128 94 M CA 0.564 55.887 55.300 0.039 0.000 1.069 94 M CB -0.356 32.225 32.600 -0.031 0.000 1.469 94 M HN -0.104 nan 8.290 nan 0.000 0.494 95 S N 0.425 116.218 115.700 0.154 0.000 2.402 95 S HA 0.022 4.496 4.470 0.006 0.000 0.229 95 S C 2.114 176.839 174.600 0.208 0.000 1.021 95 S CA 0.966 59.317 58.200 0.250 0.000 0.974 95 S CB -1.685 61.534 63.200 0.031 0.000 0.800 95 S HN 0.603 nan 8.310 nan 0.000 0.484 96 G N 3.194 112.050 108.800 0.093 0.000 2.553 96 G HA2 -0.193 3.770 3.960 0.006 0.000 0.218 96 G HA3 -0.193 3.770 3.960 0.006 0.000 0.218 96 G C -0.525 174.382 174.900 0.012 0.000 1.195 96 G CA 1.213 46.334 45.100 0.035 0.000 0.779 96 G HN 0.578 nan 8.290 nan 0.000 0.577 97 P HA -0.034 nan 4.420 nan 0.000 0.221 97 P C 0.932 178.110 177.300 -0.203 0.000 1.145 97 P CA 1.232 64.235 63.100 -0.161 0.000 0.795 97 P CB -0.110 31.441 31.700 -0.248 0.000 0.775 98 H N -1.865 117.288 119.070 0.138 0.000 2.415 98 H HA 0.058 4.619 4.556 0.007 0.000 0.297 98 H C 0.547 175.937 175.328 0.103 0.000 1.048 98 H CA -0.174 55.996 56.048 0.203 0.000 1.365 98 H CB -0.776 29.209 29.762 0.372 0.000 1.421 98 H HN -0.160 nan 8.280 nan 0.000 0.533 99 V N 1.562 121.546 119.914 0.118 0.000 2.625 99 V HA -0.068 4.056 4.120 0.006 0.000 0.305 99 V C 1.294 177.414 176.094 0.045 0.000 1.055 99 V CA 0.633 62.956 62.300 0.037 0.000 1.209 99 V CB -0.196 31.627 31.823 -0.001 0.000 0.877 99 V HN 0.738 nan 8.190 nan 0.000 0.489 100 A N 3.554 126.399 122.820 0.042 0.000 2.799 100 A HA -0.265 4.058 4.320 0.006 0.000 0.274 100 A C 0.925 178.534 177.584 0.042 0.000 1.393 100 A CA 1.620 53.678 52.037 0.035 0.000 0.909 100 A CB -1.434 17.575 19.000 0.015 0.000 1.012 100 A HN 0.823 nan 8.150 nan 0.000 0.653 101 R N -0.127 120.415 120.500 0.070 0.000 2.490 101 R HA 0.377 4.721 4.340 0.006 0.000 0.278 101 R C -2.123 174.224 176.300 0.078 0.000 1.069 101 R CA -1.174 54.963 56.100 0.062 0.000 1.080 101 R CB 0.497 30.834 30.300 0.063 0.000 1.030 101 R HN 0.278 nan 8.270 nan 0.000 0.491 102 P HA 0.139 nan 4.420 nan 0.000 0.225 102 P C -0.800 176.521 177.300 0.034 0.000 1.813 102 P CA 0.281 63.402 63.100 0.036 0.000 1.013 102 P CB -0.183 31.525 31.700 0.013 0.000 1.961 103 I N 1.360 121.977 120.570 0.077 0.000 2.406 103 I HA 0.234 4.408 4.170 0.006 0.000 0.290 103 I C 1.136 177.294 176.117 0.067 0.000 0.999 103 I CA -0.648 60.659 61.300 0.011 0.000 1.124 103 I CB 2.059 40.038 38.000 -0.035 0.000 1.289 103 I HN 0.042 nan 8.210 nan 0.000 0.441 104 T N 0.232 114.789 114.554 0.005 0.000 2.882 104 T HA 0.222 4.576 4.350 0.006 0.000 0.287 104 T C 1.137 175.980 174.700 0.239 0.000 1.014 104 T CA -0.200 61.956 62.100 0.094 0.000 1.049 104 T CB 0.756 69.644 68.868 0.034 0.000 1.001 104 T HN 0.560 nan 8.240 nan 0.000 0.525 105 H N 1.278 120.418 119.070 0.116 0.000 2.387 105 H HA -0.067 4.492 4.556 0.006 0.000 0.299 105 H C 2.452 177.891 175.328 0.186 0.000 1.099 105 H CA 0.723 56.900 56.048 0.215 0.000 1.315 105 H CB -0.423 29.273 29.762 -0.109 0.000 1.380 105 H HN 0.894 nan 8.280 nan 0.000 0.513 106 G N 0.424 109.338 108.800 0.191 0.000 2.491 106 G HA2 -0.324 3.640 3.960 0.006 0.000 0.218 106 G HA3 -0.324 3.640 3.960 0.006 0.000 0.218 106 G C 1.922 176.845 174.900 0.037 0.000 1.180 106 G CA 1.145 46.295 45.100 0.082 0.000 0.774 106 G HN 0.294 nan 8.290 nan 0.000 0.562 107 S N 0.124 115.829 115.700 0.008 0.000 2.359 107 S HA -0.137 4.337 4.470 0.006 0.000 0.224 107 S C 2.140 176.770 174.600 0.049 0.000 1.035 107 S CA 1.576 59.769 58.200 -0.012 0.000 1.018 107 S CB -0.423 62.711 63.200 -0.110 0.000 0.876 107 S HN 0.500 nan 8.310 nan 0.000 0.448 108 Y N 2.254 122.705 120.300 0.251 0.000 2.200 108 Y HA -0.012 4.542 4.550 0.006 0.000 0.290 108 Y C 2.396 178.316 175.900 0.034 0.000 1.137 108 Y CA 0.638 58.895 58.100 0.262 0.000 1.163 108 Y CB -0.746 38.043 38.460 0.548 0.000 0.988 108 Y HN 0.211 nan 8.280 nan 0.000 0.518 109 N N 0.192 118.951 118.700 0.098 0.000 2.166 109 N HA -0.154 4.590 4.740 0.006 0.000 0.186 109 N C 1.225 176.683 175.510 -0.086 0.000 1.019 109 N CA 1.490 54.471 53.050 -0.116 0.000 0.856 109 N CB -0.444 38.003 38.487 -0.066 0.000 0.993 109 N HN 0.383 nan 8.380 nan 0.000 0.426 110 D N 0.613 120.953 120.400 -0.099 0.000 2.117 110 D HA -0.092 4.552 4.640 0.006 0.000 0.198 110 D C 2.055 178.323 176.300 -0.053 0.000 0.982 110 D CA 0.315 54.154 54.000 -0.269 0.000 0.828 110 D CB -0.322 39.955 40.800 -0.871 0.000 0.967 110 D HN 0.116 nan 8.370 nan 0.000 0.464 111 L N 1.345 122.527 121.223 -0.068 0.000 2.012 111 L HA -0.141 4.203 4.340 0.006 0.000 0.210 111 L C 2.334 179.184 176.870 -0.034 0.000 1.073 111 L CA 1.676 56.351 54.840 -0.274 0.000 0.748 111 L CB -0.485 41.284 42.059 -0.483 0.000 0.891 111 L HN -0.121 nan 8.230 nan 0.000 0.431 112 R N -0.681 119.821 120.500 0.004 0.000 2.113 112 R HA -0.190 4.153 4.340 0.006 0.000 0.244 112 R C 2.145 178.490 176.300 0.076 0.000 1.142 112 R CA 1.800 57.908 56.100 0.014 0.000 0.953 112 R CB -0.952 29.296 30.300 -0.087 0.000 0.860 112 R HN 0.553 nan 8.270 nan 0.000 0.438 113 G N -0.056 108.787 108.800 0.071 0.000 2.418 113 G HA2 -0.200 3.763 3.960 0.006 0.000 0.217 113 G HA3 -0.200 3.763 3.960 0.006 0.000 0.217 113 G C 1.433 176.459 174.900 0.211 0.000 1.158 113 G CA 0.879 46.065 45.100 0.143 0.000 0.771 113 G HN 0.251 nan 8.290 nan 0.000 0.545 114 V N 1.075 121.122 119.914 0.222 0.000 2.343 114 V HA -0.133 3.991 4.120 0.006 0.000 0.247 114 V C 2.762 178.966 176.094 0.183 0.000 1.051 114 V CA 1.389 63.838 62.300 0.247 0.000 1.036 114 V CB -0.366 31.667 31.823 0.349 0.000 0.654 114 V HN 0.385 nan 8.190 nan 0.000 0.451 115 I N -1.132 119.537 120.570 0.164 0.000 2.179 115 I HA -0.291 3.882 4.170 0.006 0.000 0.242 115 I C 2.433 178.595 176.117 0.075 0.000 1.088 115 I CA 2.067 63.445 61.300 0.131 0.000 1.357 115 I CB -0.425 37.591 38.000 0.027 0.000 1.051 115 I HN 0.320 nan 8.210 nan 0.000 0.409 116 Y N 1.979 122.289 120.300 0.016 0.000 2.145 116 Y HA -0.318 4.235 4.550 0.006 0.000 0.286 116 Y C 2.222 178.055 175.900 -0.112 0.000 1.145 116 Y CA 1.888 59.972 58.100 -0.027 0.000 1.148 116 Y CB -0.312 38.188 38.460 0.066 0.000 0.981 116 Y HN 0.217 nan 8.280 nan 0.000 0.507 117 D N -0.875 119.539 120.400 0.024 0.000 2.144 117 D HA -0.176 4.468 4.640 0.006 0.000 0.199 117 D C 2.423 178.470 176.300 -0.422 0.000 0.984 117 D CA 1.654 55.584 54.000 -0.116 0.000 0.834 117 D CB -0.596 40.228 40.800 0.041 0.000 0.955 117 D HN 0.470 nan 8.370 nan 0.000 0.465 118 S N -0.426 115.106 115.700 -0.281 0.000 2.474 118 S HA -0.078 4.396 4.470 0.006 0.000 0.235 118 S C 1.869 176.202 174.600 -0.445 0.000 0.997 118 S CA 0.521 58.540 58.200 -0.301 0.000 0.949 118 S CB -0.246 62.929 63.200 -0.042 0.000 0.766 118 S HN 0.188 nan 8.310 nan 0.000 0.517 119 M N 0.322 119.619 119.600 -0.505 0.000 2.514 119 M HA 0.156 4.640 4.480 0.006 0.000 0.258 119 M C -0.143 175.933 176.300 -0.374 0.000 1.119 119 M CA 0.268 55.301 55.300 -0.446 0.000 1.111 119 M CB -0.334 31.919 32.600 -0.580 0.000 1.390 119 M HN 0.311 nan 8.290 nan 0.000 0.475 120 H N 0.881 119.779 119.070 -0.286 0.000 2.557 120 H HA -0.139 4.421 4.556 0.006 0.000 0.319 120 H C -0.432 174.757 175.328 -0.232 0.000 1.102 120 H CA 0.518 56.436 56.048 -0.218 0.000 1.126 120 H CB -2.355 27.323 29.762 -0.140 0.000 1.498 120 H HN 0.383 nan 8.280 nan 0.000 0.411 121 L N 1.525 122.581 121.223 -0.279 0.000 2.439 121 L HA 0.055 4.399 4.340 0.006 0.000 0.269 121 L C 1.312 178.150 176.870 -0.054 0.000 1.179 121 L CA -0.233 54.488 54.840 -0.198 0.000 0.828 121 L CB 0.509 42.419 42.059 -0.249 0.000 1.106 121 L HN 0.267 nan 8.230 nan 0.000 0.467 122 D N 0.075 120.485 120.400 0.016 0.000 2.384 122 D HA 0.011 4.654 4.640 0.006 0.000 0.244 122 D C 1.009 177.389 176.300 0.133 0.000 1.251 122 D CA -0.158 53.891 54.000 0.083 0.000 0.961 122 D CB 0.531 41.395 40.800 0.106 0.000 1.116 122 D HN 0.525 nan 8.370 nan 0.000 0.484 123 S N -1.263 114.511 115.700 0.123 0.000 2.428 123 S HA -0.140 4.333 4.470 0.006 0.000 0.230 123 S C 1.739 176.414 174.600 0.125 0.000 1.014 123 S CA 0.988 59.267 58.200 0.131 0.000 0.957 123 S CB -0.919 62.340 63.200 0.099 0.000 0.784 123 S HN 0.577 nan 8.310 nan 0.000 0.499 124 T N 1.709 116.326 114.554 0.105 0.000 2.701 124 T HA -0.063 4.290 4.350 0.006 0.000 0.263 124 T C 1.585 176.304 174.700 0.031 0.000 1.040 124 T CA 1.904 64.027 62.100 0.039 0.000 1.147 124 T CB -0.547 68.309 68.868 -0.021 0.000 0.865 124 T HN 0.605 nan 8.240 nan 0.000 0.426 125 H N 0.390 119.507 119.070 0.077 0.000 2.387 125 H HA 0.110 4.670 4.556 0.006 0.000 0.299 125 H C 2.509 177.941 175.328 0.174 0.000 1.090 125 H CA 1.340 57.447 56.048 0.098 0.000 1.332 125 H CB -0.685 29.106 29.762 0.048 0.000 1.386 125 H HN 0.397 nan 8.280 nan 0.000 0.516 126 G N 0.263 109.244 108.800 0.301 0.000 2.446 126 G HA2 -0.305 3.659 3.960 0.006 0.000 0.217 126 G HA3 -0.305 3.659 3.960 0.006 0.000 0.217 126 G C 1.946 177.069 174.900 0.372 0.000 1.168 126 G CA 1.030 46.380 45.100 0.417 0.000 0.771 126 G HN 0.531 nan 8.290 nan 0.000 0.551 127 A N 1.143 124.092 122.820 0.215 0.000 1.908 127 A HA 0.222 4.546 4.320 0.006 0.000 0.218 127 A C 2.833 180.477 177.584 0.099 0.000 1.181 127 A CA 2.444 54.554 52.037 0.122 0.000 0.627 127 A CB -0.836 18.202 19.000 0.064 0.000 0.818 127 A HN 0.842 nan 8.150 nan 0.000 0.445 128 A N -1.391 121.496 122.820 0.112 0.000 1.898 128 A HA -0.174 4.150 4.320 0.006 0.000 0.216 128 A C 2.130 179.785 177.584 0.119 0.000 1.181 128 A CA 1.317 53.398 52.037 0.074 0.000 0.620 128 A CB -0.948 18.090 19.000 0.064 0.000 0.819 128 A HN 0.847 nan 8.150 nan 0.000 0.442 129 W N 1.145 122.482 121.300 0.062 0.000 2.335 129 W HA -0.232 4.431 4.660 0.006 0.000 0.311 129 W C 1.694 178.241 176.519 0.046 0.000 1.213 129 W CA 1.969 59.360 57.345 0.078 0.000 1.274 129 W CB -0.470 29.092 29.460 0.170 0.000 1.148 129 W HN 0.535 nan 8.180 nan 0.000 0.498 130 N N 0.021 118.792 118.700 0.118 0.000 2.223 130 N HA -0.178 4.565 4.740 0.006 0.000 0.185 130 N C 1.766 177.204 175.510 -0.121 0.000 1.016 130 N CA 1.392 54.416 53.050 -0.042 0.000 0.863 130 N CB -0.205 38.270 38.487 -0.020 0.000 0.983 130 N HN 0.116 nan 8.380 nan 0.000 0.429 131 K N 0.354 120.684 120.400 -0.116 0.000 2.057 131 K HA -0.078 4.246 4.320 0.006 0.000 0.206 131 K C 2.012 178.451 176.600 -0.269 0.000 1.050 131 K CA 0.804 56.985 56.287 -0.176 0.000 0.935 131 K CB -0.095 32.308 32.500 -0.161 0.000 0.715 131 K HN 0.214 nan 8.250 nan 0.000 0.439 132 M N 0.641 120.054 119.600 -0.311 0.000 2.132 132 M HA -0.122 4.362 4.480 0.006 0.000 0.263 132 M C 1.847 177.988 176.300 -0.265 0.000 1.065 132 M CA 1.658 56.730 55.300 -0.380 0.000 1.122 132 M CB -0.223 32.118 32.600 -0.432 0.000 1.365 132 M HN 0.113 nan 8.290 nan 0.000 0.411 133 M N 0.261 119.631 119.600 -0.383 0.000 2.175 133 M HA -0.159 4.324 4.480 0.006 0.000 0.264 133 M C 1.504 177.868 176.300 0.107 0.000 1.063 133 M CA 1.372 56.554 55.300 -0.195 0.000 1.119 133 M CB -1.593 30.829 32.600 -0.297 0.000 1.377 133 M HN 0.195 nan 8.290 nan 0.000 0.415 134 D N 0.534 120.933 120.400 -0.003 0.000 2.144 134 D HA -0.130 4.514 4.640 0.006 0.000 0.199 134 D C 1.721 178.059 176.300 0.064 0.000 0.984 134 D CA 0.993 55.023 54.000 0.050 0.000 0.834 134 D CB -0.343 40.433 40.800 -0.039 0.000 0.955 134 D HN 0.287 nan 8.370 nan 0.000 0.465 135 N N 0.115 118.769 118.700 -0.077 0.000 2.142 135 N HA -0.135 4.609 4.740 0.006 0.000 0.186 135 N C 1.683 177.334 175.510 0.236 0.000 1.023 135 N CA 0.316 53.305 53.050 -0.101 0.000 0.852 135 N CB -0.623 37.480 38.487 -0.641 0.000 0.998 135 N HN 0.217 nan 8.380 nan 0.000 0.424 136 F N 0.705 120.718 119.950 0.105 0.000 2.065 136 F HA -0.209 4.321 4.527 0.005 0.000 0.298 136 F C 1.859 177.420 175.800 -0.397 0.000 1.112 136 F CA 1.531 59.431 58.000 -0.167 0.000 1.212 136 F CB -0.335 38.438 39.000 -0.377 0.000 0.975 136 F HN -0.096 nan 8.300 nan 0.000 0.476 137 F N -1.225 118.775 119.950 0.084 0.000 2.259 137 F HA -0.112 4.418 4.527 0.005 0.000 0.298 137 F C 2.164 177.787 175.800 -0.294 0.000 1.088 137 F CA 1.260 59.109 58.000 -0.251 0.000 1.358 137 F CB -1.188 37.626 39.000 -0.310 0.000 1.040 137 F HN 0.097 nan 8.300 nan 0.000 0.505 138 Y N 0.651 120.955 120.300 0.007 0.000 2.097 138 Y HA -0.265 4.289 4.550 0.007 0.000 0.282 138 Y C 2.329 178.221 175.900 -0.013 0.000 1.152 138 Y CA 1.738 59.875 58.100 0.061 0.000 1.136 138 Y CB -0.861 37.662 38.460 0.105 0.000 0.975 138 Y HN -0.134 nan 8.280 nan 0.000 0.498 139 V N 0.138 119.857 119.914 -0.324 0.000 2.255 139 V HA -0.312 3.812 4.120 0.006 0.000 0.247 139 V C 2.234 178.035 176.094 -0.489 0.000 1.051 139 V CA 2.157 64.069 62.300 -0.647 0.000 1.018 139 V CB -1.195 30.171 31.823 -0.761 0.000 0.641 139 V HN 0.502 nan 8.190 nan 0.000 0.445 140 F N 0.140 119.640 119.950 -0.750 0.000 2.095 140 F HA -0.206 4.324 4.527 0.005 0.000 0.298 140 F C 2.325 177.929 175.800 -0.326 0.000 1.104 140 F CA 1.641 59.212 58.000 -0.715 0.000 1.232 140 F CB -0.538 37.814 39.000 -1.079 0.000 0.987 140 F HN 0.167 nan 8.300 nan 0.000 0.475 141 Y N 0.789 120.877 120.300 -0.354 0.000 2.293 141 Y HA -0.108 4.446 4.550 0.006 0.000 0.291 141 Y C 2.493 178.239 175.900 -0.256 0.000 1.137 141 Y CA 0.924 58.819 58.100 -0.342 0.000 1.202 141 Y CB -1.147 37.212 38.460 -0.169 0.000 0.990 141 Y HN 0.129 nan 8.280 nan 0.000 0.537 142 E N -0.846 119.276 120.200 -0.131 0.000 2.077 142 E HA -0.187 4.167 4.350 0.006 0.000 0.193 142 E C 2.384 178.944 176.600 -0.066 0.000 0.989 142 E CA 1.304 57.639 56.400 -0.108 0.000 0.800 142 E CB -0.618 29.011 29.700 -0.118 0.000 0.746 142 E HN 0.401 nan 8.360 nan 0.000 0.452 143 c N 0.724 119.265 118.600 -0.099 0.000 2.446 143 c HA -0.036 4.538 4.570 0.006 0.000 0.277 143 c C 2.834 176.828 174.090 -0.159 0.000 1.275 143 c CA 0.200 56.465 56.329 -0.105 0.000 1.727 143 c CB -1.079 41.358 42.510 -0.122 0.000 2.010 143 c HN 0.380 nan 8.230 nan 0.000 0.486 144 L N 0.613 121.674 121.223 -0.271 0.000 2.127 144 L HA -0.153 4.190 4.340 0.006 0.000 0.211 144 L C 1.549 178.365 176.870 -0.090 0.000 1.089 144 L CA 1.431 56.140 54.840 -0.218 0.000 0.757 144 L CB -0.707 41.180 42.059 -0.288 0.000 0.899 144 L HN 0.331 nan 8.230 nan 0.000 0.434 145 D N 0.000 120.361 120.400 -0.066 0.000 2.336 145 D HA 0.098 4.741 4.640 0.006 0.000 0.229 145 D C 1.425 177.702 176.300 -0.037 0.000 1.061 145 D CA 0.814 54.794 54.000 -0.032 0.000 0.875 145 D CB 0.262 41.056 40.800 -0.011 0.000 0.904 145 D HN 0.359 nan 8.370 nan 0.000 0.525 146 G N 1.323 110.094 108.800 -0.048 0.000 2.147 146 G HA2 -0.360 3.604 3.960 0.006 0.000 0.244 146 G HA3 -0.360 3.604 3.960 0.006 0.000 0.244 146 G C 0.706 175.574 174.900 -0.053 0.000 1.005 146 G CA -0.249 44.824 45.100 -0.045 0.000 0.713 146 G HN 0.337 nan 8.290 nan 0.000 0.515 147 R N -0.883 119.581 120.500 -0.060 0.000 2.997 147 R HA 0.460 4.804 4.340 0.006 0.000 0.358 147 R C 1.433 177.664 176.300 -0.114 0.000 1.191 147 R CA 0.129 56.174 56.100 -0.090 0.000 1.113 147 R CB -0.406 29.844 30.300 -0.083 0.000 1.433 147 R HN 0.320 nan 8.270 nan 0.000 0.584 148 c N -0.489 118.068 118.600 -0.073 0.000 2.735 148 c HA 0.031 4.605 4.570 0.006 0.000 0.271 148 c C 2.559 176.603 174.090 -0.077 0.000 1.281 148 c CA 0.848 57.171 56.329 -0.009 0.000 1.719 148 c CB -0.288 42.226 42.510 0.005 0.000 2.024 148 c HN 0.722 nan 8.230 nan 0.000 0.566 149 S N 1.401 117.028 115.700 -0.121 0.000 2.399 149 S HA -0.284 4.190 4.470 0.006 0.000 0.231 149 S C 1.838 176.333 174.600 -0.175 0.000 1.022 149 S CA 1.649 59.781 58.200 -0.114 0.000 0.983 149 S CB -0.825 62.319 63.200 -0.094 0.000 0.803 149 S HN 0.897 nan 8.310 nan 0.000 0.480 150 Q N 0.159 119.763 119.800 -0.327 0.000 2.368 150 Q HA -0.092 4.252 4.340 0.006 0.000 0.210 150 Q C 1.249 176.973 176.000 -0.460 0.000 0.982 150 Q CA 1.432 56.952 55.803 -0.472 0.000 0.884 150 Q CB -0.627 27.687 28.738 -0.706 0.000 0.933 150 Q HN 0.761 nan 8.270 nan 0.000 0.460 151 F N 0.106 120.006 119.950 -0.083 0.000 2.752 151 F HA 0.296 4.827 4.527 0.005 0.000 0.310 151 F C 1.039 176.785 175.800 -0.090 0.000 1.097 151 F CA -0.833 57.109 58.000 -0.097 0.000 1.238 151 F CB 0.735 39.663 39.000 -0.120 0.000 1.061 151 F HN -0.103 nan 8.300 nan 0.000 0.591 152 S N 0.000 115.740 115.700 0.067 0.000 2.498 152 S HA 0.000 4.474 4.470 0.006 0.000 0.327 152 S CA 0.000 58.212 58.200 0.020 0.000 1.107 152 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517