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 3e0u_1_A DATA FIRST_RESID 14 DATA SEQUENCE KSIYEFQVNA ADGKPYDLSQ HKGHPLLIYN VASRCGYTKG GYETATTLYN DATA SEQUENCE KYKGQGFTVL AFPCNQFAGX XXXXXXXXXX FACTRFKADF PIMAKIDVNG DATA SEQUENCE SKAHPLYEFM KATIPGLFGT KAIKWNFTSF LIDRHGVPVE RFSPGASVED DATA SEQUENCE IEKKLLPLLG GARI 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.579 176.600 -0.035 0.000 0.988 14 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 14 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 15 S N 0.735 116.318 115.700 -0.195 0.000 2.656 15 S HA 0.425 4.889 4.470 -0.009 0.000 0.273 15 S C 0.931 175.447 174.600 -0.140 0.000 1.168 15 S CA -1.041 57.143 58.200 -0.027 0.000 0.817 15 S CB 0.684 63.971 63.200 0.146 0.000 1.146 15 S HN 0.701 nan 8.310 nan 0.000 0.475 16 I N -1.954 118.583 120.570 -0.055 0.000 2.756 16 I HA -0.004 4.161 4.170 -0.009 0.000 0.262 16 I C 1.054 177.152 176.117 -0.031 0.000 1.225 16 I CA 1.124 62.400 61.300 -0.041 0.000 1.472 16 I CB -0.543 37.300 38.000 -0.261 0.000 1.094 16 I HN 0.613 nan 8.210 nan 0.000 0.454 17 Y N 1.933 122.317 120.300 0.140 0.000 2.529 17 Y HA 0.125 4.669 4.550 -0.009 0.000 0.290 17 Y C 1.807 177.692 175.900 -0.025 0.000 1.177 17 Y CA 0.256 58.405 58.100 0.080 0.000 1.305 17 Y CB -0.566 37.927 38.460 0.055 0.000 1.047 17 Y HN 0.360 nan 8.280 nan 0.000 0.522 18 E N -0.635 119.520 120.200 -0.074 0.000 2.465 18 E HA 0.109 4.454 4.350 -0.009 0.000 0.191 18 E C -0.739 175.446 176.600 -0.692 0.000 1.053 18 E CA -0.007 56.169 56.400 -0.374 0.000 0.869 18 E CB 0.154 29.521 29.700 -0.555 0.000 0.977 18 E HN 0.188 nan 8.360 nan 0.000 0.483 19 F N 0.462 120.412 119.950 0.000 0.000 2.538 19 F HA 0.388 4.910 4.527 -0.008 0.000 0.325 19 F C 0.531 176.412 175.800 0.135 0.000 1.066 19 F CA -1.042 57.005 58.000 0.078 0.000 0.946 19 F CB 1.326 40.379 39.000 0.088 0.000 1.199 19 F HN -0.258 nan 8.300 nan 0.000 0.473 20 Q N 1.191 121.211 119.800 0.366 0.000 2.348 20 Q HA 0.783 5.117 4.340 -0.009 0.000 0.271 20 Q C -1.478 174.747 176.000 0.375 0.000 1.067 20 Q CA -0.711 55.270 55.803 0.296 0.000 0.839 20 Q CB 2.798 31.658 28.738 0.204 0.000 1.354 20 Q HN 0.607 nan 8.270 nan 0.000 0.447 21 V N 2.857 122.961 119.914 0.315 0.000 2.969 21 V HA 0.327 4.441 4.120 -0.009 0.000 0.304 21 V C -0.863 175.396 176.094 0.275 0.000 1.192 21 V CA -1.004 61.483 62.300 0.311 0.000 0.962 21 V CB 2.651 34.657 31.823 0.304 0.000 1.045 21 V HN 0.735 nan 8.190 nan 0.000 0.428 22 N N 2.287 121.124 118.700 0.229 0.000 2.530 22 N HA 0.643 5.377 4.740 -0.009 0.000 0.277 22 N C 0.156 175.719 175.510 0.089 0.000 1.168 22 N CA 0.028 53.178 53.050 0.167 0.000 0.979 22 N CB 1.954 40.520 38.487 0.132 0.000 1.141 22 N HN 0.882 nan 8.380 nan 0.000 0.459 23 A N 0.762 123.628 122.820 0.077 0.000 2.257 23 A HA 0.605 4.920 4.320 -0.009 0.000 0.290 23 A C 1.242 178.804 177.584 -0.037 0.000 1.201 23 A CA 0.219 52.226 52.037 -0.049 0.000 0.863 23 A CB -0.182 18.854 19.000 0.060 0.000 1.256 23 A HN 0.680 nan 8.150 nan 0.000 0.506 24 A N 0.126 122.906 122.820 -0.067 0.000 1.858 24 A HA -0.158 4.156 4.320 -0.009 0.000 0.216 24 A C 1.508 179.095 177.584 0.005 0.000 1.190 24 A CA 2.201 54.219 52.037 -0.031 0.000 0.617 24 A CB -1.070 17.911 19.000 -0.032 0.000 0.827 24 A HN 0.962 nan 8.150 nan 0.000 0.443 25 D N -1.140 119.270 120.400 0.018 0.000 2.417 25 D HA 0.088 4.723 4.640 -0.009 0.000 0.225 25 D C 1.209 177.531 176.300 0.037 0.000 0.983 25 D CA 1.397 55.415 54.000 0.030 0.000 0.949 25 D CB -1.055 39.769 40.800 0.040 0.000 0.879 25 D HN 1.125 nan 8.370 nan 0.000 0.520 26 G N 0.058 108.883 108.800 0.041 0.000 2.157 26 G HA2 -0.305 3.650 3.960 -0.009 0.000 0.248 26 G HA3 -0.305 3.650 3.960 -0.009 0.000 0.248 26 G C 0.161 175.099 174.900 0.064 0.000 0.979 26 G CA 0.475 45.605 45.100 0.050 0.000 0.650 26 G HN 0.820 nan 8.290 nan 0.000 0.529 27 K N -0.279 120.166 120.400 0.074 0.000 2.295 27 K HA 0.729 5.043 4.320 -0.009 0.000 0.239 27 K C -3.095 173.575 176.600 0.117 0.000 0.991 27 K CA -2.338 53.999 56.287 0.084 0.000 0.845 27 K CB 2.285 34.826 32.500 0.068 0.000 1.197 27 K HN -0.055 nan 8.250 nan 0.000 0.441 28 P HA -0.120 nan 4.420 nan 0.000 0.263 28 P C -1.358 176.054 177.300 0.186 0.000 1.175 28 P CA 0.312 63.496 63.100 0.141 0.000 0.761 28 P CB -0.008 31.751 31.700 0.099 0.000 0.794 29 Y N 2.158 122.508 120.300 0.084 0.000 2.334 29 Y HA 0.232 4.778 4.550 -0.006 0.000 0.328 29 Y C 0.605 176.559 175.900 0.090 0.000 1.130 29 Y CA -0.829 57.319 58.100 0.081 0.000 1.163 29 Y CB 0.965 39.473 38.460 0.080 0.000 1.207 29 Y HN 0.237 nan 8.280 nan 0.000 0.471 30 D N 5.718 125.771 120.400 -0.578 0.000 2.498 30 D HA 0.000 4.635 4.640 -0.009 0.000 0.229 30 D C 0.575 176.452 176.300 -0.705 0.000 1.188 30 D CA 0.238 53.932 54.000 -0.510 0.000 1.028 30 D CB 0.346 40.907 40.800 -0.399 0.000 1.087 30 D HN 0.689 nan 8.370 nan 0.000 0.510 31 L N 2.477 123.563 121.223 -0.228 0.000 2.093 31 L HA -0.089 4.246 4.340 -0.009 0.000 0.208 31 L C 2.013 179.008 176.870 0.208 0.000 1.085 31 L CA 1.499 56.428 54.840 0.149 0.000 0.755 31 L CB -0.454 41.834 42.059 0.381 0.000 0.904 31 L HN 0.216 nan 8.230 nan 0.000 0.435 32 S N -0.472 115.244 115.700 0.027 0.000 2.507 32 S HA -0.189 4.275 4.470 -0.009 0.000 0.235 32 S C 1.687 176.110 174.600 -0.296 0.000 0.988 32 S CA 0.907 58.977 58.200 -0.217 0.000 0.944 32 S CB -0.344 62.742 63.200 -0.191 0.000 0.762 32 S HN 0.731 nan 8.310 nan 0.000 0.526 33 Q N 0.852 120.461 119.800 -0.318 0.000 2.291 33 Q HA -0.146 4.188 4.340 -0.009 0.000 0.206 33 Q C 0.805 176.624 176.000 -0.302 0.000 0.976 33 Q CA 1.626 57.224 55.803 -0.342 0.000 0.875 33 Q CB -0.612 27.875 28.738 -0.417 0.000 0.927 33 Q HN 0.668 nan 8.270 nan 0.000 0.450 34 H N 0.073 119.194 119.070 0.085 0.000 2.539 34 H HA 0.188 4.739 4.556 -0.009 0.000 0.269 34 H C -0.199 175.239 175.328 0.182 0.000 0.980 34 H CA -0.266 55.905 56.048 0.204 0.000 1.152 34 H CB 0.415 30.363 29.762 0.309 0.000 1.407 34 H HN 0.064 nan 8.280 nan 0.000 0.564 35 K N 0.736 121.073 120.400 -0.104 0.000 2.416 35 K HA 0.173 4.488 4.320 -0.009 0.000 0.283 35 K C 0.937 177.463 176.600 -0.124 0.000 1.037 35 K CA 0.811 56.911 56.287 -0.311 0.000 0.995 35 K CB 0.230 32.286 32.500 -0.739 0.000 0.938 35 K HN 0.359 nan 8.250 nan 0.000 0.475 36 G N 3.020 111.767 108.800 -0.088 0.000 2.130 36 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.216 36 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.216 36 G C -0.691 173.953 174.900 -0.427 0.000 0.999 36 G CA 0.148 45.099 45.100 -0.249 0.000 0.686 36 G HN 0.810 nan 8.290 nan 0.000 0.515 37 H N -0.484 118.649 119.070 0.106 0.000 3.085 37 H HA 0.461 5.012 4.556 -0.009 0.000 0.356 37 H C -2.527 172.924 175.328 0.205 0.000 1.178 37 H CA -1.303 54.836 56.048 0.151 0.000 1.214 37 H CB 2.835 32.704 29.762 0.179 0.000 1.881 37 H HN 0.135 nan 8.280 nan 0.000 0.538 38 P HA 0.148 nan 4.420 nan 0.000 0.273 38 P C -1.120 176.403 177.300 0.370 0.000 1.250 38 P CA -0.316 62.994 63.100 0.349 0.000 0.793 38 P CB 1.343 33.242 31.700 0.332 0.000 1.011 39 L N -0.158 121.226 121.223 0.269 0.000 2.612 39 L HA 0.474 4.808 4.340 -0.009 0.000 0.256 39 L C -1.877 175.023 176.870 0.051 0.000 0.949 39 L CA -0.678 54.144 54.840 -0.030 0.000 0.867 39 L CB 1.623 43.698 42.059 0.027 0.000 1.417 39 L HN 0.219 nan 8.230 nan 0.000 0.414 40 L N 4.497 125.656 121.223 -0.108 0.000 2.346 40 L HA 0.644 4.978 4.340 -0.009 0.000 0.276 40 L C -0.974 175.884 176.870 -0.021 0.000 1.006 40 L CA -0.597 54.252 54.840 0.015 0.000 0.817 40 L CB 1.903 44.007 42.059 0.075 0.000 1.272 40 L HN 0.550 nan 8.230 nan 0.000 0.421 41 I N 3.155 123.737 120.570 0.020 0.000 2.418 41 I HA 0.333 4.497 4.170 -0.009 0.000 0.287 41 I C -1.225 175.002 176.117 0.183 0.000 1.008 41 I CA -0.559 60.833 61.300 0.153 0.000 1.104 41 I CB 1.491 39.588 38.000 0.162 0.000 1.264 41 I HN 0.418 nan 8.210 nan 0.000 0.438 42 Y N 4.706 125.129 120.300 0.205 0.000 2.446 42 Y HA 0.333 4.880 4.550 -0.005 0.000 0.338 42 Y C 0.412 176.429 175.900 0.194 0.000 1.055 42 Y CA -0.929 57.276 58.100 0.175 0.000 1.101 42 Y CB 1.609 40.113 38.460 0.073 0.000 1.221 42 Y HN 0.523 nan 8.280 nan 0.000 0.460 43 N N 2.128 121.004 118.700 0.293 0.000 2.438 43 N HA 0.506 5.241 4.740 -0.009 0.000 0.282 43 N C -1.255 174.117 175.510 -0.231 0.000 1.037 43 N CA -0.430 52.659 53.050 0.065 0.000 0.942 43 N CB 2.082 40.590 38.487 0.035 0.000 1.136 43 N HN 0.484 nan 8.380 nan 0.000 0.481 44 V N -2.092 117.580 119.914 -0.403 0.000 3.007 44 V HA 0.850 4.965 4.120 -0.009 0.000 0.311 44 V C 0.070 175.897 176.094 -0.444 0.000 1.120 44 V CA -1.366 60.468 62.300 -0.777 0.000 0.980 44 V CB 1.043 32.085 31.823 -1.303 0.000 1.033 44 V HN 0.896 nan 8.190 nan 0.000 0.429 45 A N 2.189 124.822 122.820 -0.311 0.000 2.477 45 A HA 0.539 4.854 4.320 -0.009 0.000 0.246 45 A C 1.411 178.896 177.584 -0.165 0.000 1.078 45 A CA 0.336 52.279 52.037 -0.157 0.000 0.770 45 A CB 0.489 19.445 19.000 -0.073 0.000 1.011 45 A HN 1.959 nan 8.150 nan 0.000 0.494 46 S N 2.171 117.803 115.700 -0.115 0.000 2.428 46 S HA -0.074 4.391 4.470 -0.009 0.000 0.230 46 S C 1.689 176.293 174.600 0.006 0.000 1.014 46 S CA 0.720 58.886 58.200 -0.057 0.000 0.957 46 S CB -0.095 63.072 63.200 -0.056 0.000 0.784 46 S HN 0.714 nan 8.310 nan 0.000 0.499 47 R N 0.608 121.096 120.500 -0.021 0.000 1.921 47 R HA 0.432 4.766 4.340 -0.009 0.000 0.190 47 R C 0.662 176.962 176.300 0.000 0.000 1.595 47 R CA 0.292 56.387 56.100 -0.008 0.000 1.236 47 R CB -1.095 29.180 30.300 -0.042 0.000 1.010 47 R HN 0.362 nan 8.270 nan 0.000 0.482 48 C N -0.335 118.941 119.300 -0.040 0.000 2.358 48 C HA 0.796 5.250 4.460 -0.009 0.000 0.354 48 C C 0.795 175.736 174.990 -0.081 0.000 1.183 48 C CA -0.586 58.395 59.018 -0.062 0.000 2.150 48 C CB 1.339 29.021 27.740 -0.097 0.000 2.361 48 C HN 0.750 nan 8.230 nan 0.000 0.535 49 G N 0.528 109.279 108.800 -0.082 0.000 4.341 49 G HA2 0.336 4.290 3.960 -0.009 0.000 0.252 49 G HA3 0.336 4.290 3.960 -0.009 0.000 0.252 49 G C -0.631 174.315 174.900 0.075 0.000 2.181 49 G CA -0.399 44.700 45.100 -0.002 0.000 0.602 49 G HN 0.828 nan 8.290 nan 0.000 0.346 50 Y N 1.280 121.644 120.300 0.107 0.000 2.735 50 Y HA -0.278 4.283 4.550 0.018 0.000 0.332 50 Y C 2.103 178.002 175.900 -0.002 0.000 1.174 50 Y CA 0.896 59.024 58.100 0.047 0.000 1.177 50 Y CB -0.563 37.931 38.460 0.056 0.000 1.266 50 Y HN 0.463 nan 8.280 nan 0.000 0.353 51 T N -1.456 113.111 114.554 0.021 0.000 3.439 51 T HA 0.286 4.631 4.350 -0.009 0.000 0.251 51 T C 0.533 175.219 174.700 -0.024 0.000 1.108 51 T CA 0.301 62.289 62.100 -0.187 0.000 0.982 51 T CB -0.219 68.348 68.868 -0.501 0.000 1.024 51 T HN 0.590 nan 8.240 nan 0.000 0.573 52 K N -0.232 120.191 120.400 0.038 0.000 2.221 52 K HA 0.834 5.149 4.320 -0.009 0.000 0.243 52 K C 0.991 177.588 176.600 -0.004 0.000 0.968 52 K CA -0.364 55.940 56.287 0.029 0.000 0.846 52 K CB 0.465 32.972 32.500 0.012 0.000 1.141 52 K HN 0.954 nan 8.250 nan 0.000 0.434 53 G N 0.084 108.868 108.800 -0.028 0.000 2.527 53 G HA2 -0.092 3.862 3.960 -0.009 0.000 0.262 53 G HA3 -0.092 3.862 3.960 -0.009 0.000 0.262 53 G C 1.642 176.457 174.900 -0.141 0.000 1.153 53 G CA 1.101 46.161 45.100 -0.066 0.000 0.954 53 G HN 1.881 nan 8.290 nan 0.000 0.552 54 G N -0.559 108.108 108.800 -0.222 0.000 2.661 54 G HA2 -0.280 3.675 3.960 -0.009 0.000 0.224 54 G HA3 -0.280 3.675 3.960 -0.009 0.000 0.224 54 G C 1.602 176.117 174.900 -0.642 0.000 1.114 54 G CA 2.258 47.136 45.100 -0.371 0.000 0.751 54 G HN 1.230 nan 8.290 nan 0.000 0.609 55 Y N 1.082 120.845 120.300 -0.895 0.000 2.263 55 Y HA 0.042 4.601 4.550 0.015 0.000 0.292 55 Y C 2.744 178.560 175.900 -0.140 0.000 1.130 55 Y CA 1.970 59.766 58.100 -0.507 0.000 1.179 55 Y CB 0.075 38.364 38.460 -0.285 0.000 0.998 55 Y HN 0.383 nan 8.280 nan 0.000 0.532 56 E N -1.136 119.029 120.200 -0.058 0.000 2.158 56 E HA -0.108 4.237 4.350 -0.009 0.000 0.191 56 E C 1.983 178.555 176.600 -0.047 0.000 0.982 56 E CA 1.394 57.775 56.400 -0.032 0.000 0.823 56 E CB -0.024 29.693 29.700 0.028 0.000 0.766 56 E HN 0.406 nan 8.360 nan 0.000 0.468 57 T N 1.124 115.645 114.554 -0.055 0.000 2.737 57 T HA -0.156 4.189 4.350 -0.009 0.000 0.265 57 T C 2.064 176.784 174.700 0.034 0.000 1.038 57 T CA 1.200 63.300 62.100 0.001 0.000 1.144 57 T CB -0.284 68.599 68.868 0.026 0.000 0.866 57 T HN 0.230 nan 8.240 nan 0.000 0.434 58 A N 1.678 124.457 122.820 -0.068 0.000 1.859 58 A HA -0.200 4.114 4.320 -0.009 0.000 0.217 58 A C 2.578 180.178 177.584 0.027 0.000 1.198 58 A CA 2.447 54.391 52.037 -0.155 0.000 0.629 58 A CB -1.499 17.112 19.000 -0.649 0.000 0.830 58 A HN 0.486 nan 8.150 nan 0.000 0.446 59 T N -0.228 114.356 114.554 0.051 0.000 2.720 59 T HA -0.137 4.208 4.350 -0.009 0.000 0.268 59 T C 2.015 176.821 174.700 0.177 0.000 1.037 59 T CA 1.972 64.169 62.100 0.163 0.000 1.144 59 T CB -0.665 68.156 68.868 -0.079 0.000 0.864 59 T HN 0.600 nan 8.240 nan 0.000 0.444 60 T N 2.515 117.126 114.554 0.095 0.000 2.622 60 T HA -0.006 4.338 4.350 -0.009 0.000 0.266 60 T C 2.019 176.800 174.700 0.135 0.000 1.047 60 T CA 1.058 63.207 62.100 0.082 0.000 1.159 60 T CB -0.597 68.297 68.868 0.045 0.000 0.863 60 T HN 0.234 nan 8.240 nan 0.000 0.422 61 L N -0.335 121.014 121.223 0.210 0.000 2.079 61 L HA -0.124 4.211 4.340 -0.009 0.000 0.210 61 L C 2.411 179.577 176.870 0.493 0.000 1.081 61 L CA 1.482 56.522 54.840 0.333 0.000 0.752 61 L CB -0.582 41.671 42.059 0.323 0.000 0.896 61 L HN 0.285 nan 8.230 nan 0.000 0.433 62 Y N 0.873 121.394 120.300 0.370 0.000 2.242 62 Y HA -0.201 4.345 4.550 -0.007 0.000 0.291 62 Y C 2.457 178.508 175.900 0.252 0.000 1.137 62 Y CA 1.529 59.852 58.100 0.372 0.000 1.181 62 Y CB -0.180 38.457 38.460 0.294 0.000 0.989 62 Y HN 0.212 nan 8.280 nan 0.000 0.527 63 N N -0.088 118.662 118.700 0.083 0.000 2.300 63 N HA -0.112 4.622 4.740 -0.009 0.000 0.179 63 N C 1.670 177.087 175.510 -0.154 0.000 1.016 63 N CA 0.854 53.860 53.050 -0.073 0.000 0.876 63 N CB -0.096 38.396 38.487 0.009 0.000 0.979 63 N HN 0.355 nan 8.380 nan 0.000 0.432 64 K N 0.104 120.379 120.400 -0.208 0.000 2.155 64 K HA -0.054 4.260 4.320 -0.009 0.000 0.203 64 K C 0.694 176.829 176.600 -0.775 0.000 1.052 64 K CA 0.974 56.923 56.287 -0.564 0.000 0.948 64 K CB 0.086 32.084 32.500 -0.837 0.000 0.728 64 K HN 0.287 nan 8.250 nan 0.000 0.448 65 Y N 0.519 120.787 120.300 -0.053 0.000 2.471 65 Y HA 0.079 4.623 4.550 -0.010 0.000 0.249 65 Y C 1.782 177.717 175.900 0.058 0.000 1.116 65 Y CA -0.360 57.700 58.100 -0.067 0.000 1.240 65 Y CB 0.289 38.549 38.460 -0.333 0.000 1.251 65 Y HN -0.021 nan 8.280 nan 0.000 0.527 66 K N -0.205 120.256 120.400 0.101 0.000 2.057 66 K HA -0.094 4.220 4.320 -0.009 0.000 0.207 66 K C 2.251 178.854 176.600 0.004 0.000 1.049 66 K CA 1.629 57.927 56.287 0.018 0.000 0.931 66 K CB -0.993 31.286 32.500 -0.370 0.000 0.714 66 K HN 0.258 nan 8.250 nan 0.000 0.440 67 G N 1.967 110.747 108.800 -0.034 0.000 2.562 67 G HA2 -0.287 3.667 3.960 -0.009 0.000 0.223 67 G HA3 -0.287 3.667 3.960 -0.009 0.000 0.223 67 G C 1.106 176.001 174.900 -0.008 0.000 1.102 67 G CA 1.025 46.109 45.100 -0.027 0.000 0.742 67 G HN 0.676 nan 8.290 nan 0.000 0.587 68 Q N -0.548 119.266 119.800 0.023 0.000 2.189 68 Q HA 0.440 4.775 4.340 -0.009 0.000 0.221 68 Q C 1.296 177.241 176.000 -0.092 0.000 0.848 68 Q CA 0.200 56.013 55.803 0.017 0.000 1.007 68 Q CB 0.673 29.460 28.738 0.083 0.000 1.116 68 Q HN 0.428 nan 8.270 nan 0.000 0.481 69 G N 1.335 110.013 108.800 -0.203 0.000 2.213 69 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.226 69 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.226 69 G C -0.213 174.634 174.900 -0.088 0.000 0.992 69 G CA -0.363 44.385 45.100 -0.587 0.000 0.632 69 G HN 0.444 nan 8.290 nan 0.000 0.511 70 F N 2.207 122.129 119.950 -0.045 0.000 2.418 70 F HA 0.667 5.188 4.527 -0.010 0.000 0.341 70 F C 0.495 176.366 175.800 0.118 0.000 1.120 70 F CA 1.047 59.092 58.000 0.074 0.000 1.232 70 F CB 1.675 40.739 39.000 0.106 0.000 1.175 70 F HN 0.098 nan 8.300 nan 0.000 0.569 71 T N 4.759 118.905 114.554 -0.680 0.000 2.864 71 T HA 0.555 4.900 4.350 -0.009 0.000 0.299 71 T C -1.715 172.540 174.700 -0.743 0.000 1.166 71 T CA -0.564 61.291 62.100 -0.409 0.000 1.007 71 T CB 1.351 70.093 68.868 -0.211 0.000 1.219 71 T HN 0.710 nan 8.240 nan 0.000 0.506 72 V N 3.856 123.594 119.914 -0.293 0.000 2.555 72 V HA 0.832 4.947 4.120 -0.009 0.000 0.302 72 V C -1.774 174.162 176.094 -0.263 0.000 1.038 72 V CA -0.714 61.374 62.300 -0.353 0.000 0.887 72 V CB 1.332 32.910 31.823 -0.409 0.000 0.991 72 V HN 0.700 nan 8.190 nan 0.000 0.434 73 L N 6.250 127.386 121.223 -0.144 0.000 2.313 73 L HA 0.868 5.203 4.340 -0.009 0.000 0.283 73 L C 0.366 177.242 176.870 0.010 0.000 1.013 73 L CA -0.331 54.456 54.840 -0.090 0.000 0.816 73 L CB 1.286 43.317 42.059 -0.046 0.000 1.236 73 L HN 0.969 nan 8.230 nan 0.000 0.419 74 A N 4.067 126.878 122.820 -0.016 0.000 2.287 74 A HA 0.724 5.038 4.320 -0.009 0.000 0.317 74 A C -1.094 176.372 177.584 -0.195 0.000 1.220 74 A CA -0.301 51.751 52.037 0.025 0.000 0.835 74 A CB 0.093 19.209 19.000 0.193 0.000 1.180 74 A HN 0.450 nan 8.150 nan 0.000 0.500 75 F N 4.003 123.930 119.950 -0.038 0.000 2.308 75 F HA 0.378 4.898 4.527 -0.011 0.000 0.370 75 F C -2.138 173.557 175.800 -0.176 0.000 1.100 75 F CA -2.128 55.830 58.000 -0.069 0.000 1.108 75 F CB 1.656 40.657 39.000 0.003 0.000 1.293 75 F HN 0.353 nan 8.300 nan 0.000 0.478 76 P HA 0.072 nan 4.420 nan 0.000 0.268 76 P C -0.807 176.438 177.300 -0.091 0.000 1.205 76 P CA -0.176 62.833 63.100 -0.152 0.000 0.771 76 P CB 0.817 32.451 31.700 -0.111 0.000 0.858 77 C N 3.668 122.890 119.300 -0.130 0.000 2.817 77 C HA 0.299 4.753 4.460 -0.009 0.000 0.385 77 C C 0.578 175.469 174.990 -0.165 0.000 1.050 77 C CA -0.517 58.415 59.018 -0.143 0.000 1.245 77 C CB -0.512 27.133 27.740 -0.157 0.000 1.706 77 C HN 0.807 nan 8.230 nan 0.000 0.488 78 N N 3.134 121.726 118.700 -0.179 0.000 2.346 78 N HA 0.022 4.756 4.740 -0.009 0.000 0.225 78 N C 0.758 176.107 175.510 -0.270 0.000 1.144 78 N CA -0.182 52.753 53.050 -0.192 0.000 0.837 78 N CB 0.247 38.631 38.487 -0.171 0.000 1.069 78 N HN 0.825 nan 8.380 nan 0.000 0.487 79 Q N -0.176 119.367 119.800 -0.428 0.000 2.360 79 Q HA 0.159 4.493 4.340 -0.009 0.000 0.202 79 Q C -0.637 174.759 176.000 -1.007 0.000 0.915 79 Q CA 0.509 55.869 55.803 -0.739 0.000 0.943 79 Q CB 0.288 28.444 28.738 -0.969 0.000 1.064 79 Q HN 0.450 nan 8.270 nan 0.000 0.511 80 F N -1.416 118.494 119.950 -0.068 0.000 2.749 80 F HA 0.421 4.938 4.527 -0.017 0.000 0.380 80 F C 0.305 176.097 175.800 -0.013 0.000 1.365 80 F CA -0.616 57.371 58.000 -0.022 0.000 1.186 80 F CB 0.481 39.493 39.000 0.021 0.000 1.080 80 F HN -0.061 nan 8.300 nan 0.000 0.513 81 A N 0.367 123.208 122.820 0.034 0.000 2.579 81 A HA 0.653 4.968 4.320 -0.009 0.000 0.273 81 A C 1.055 178.653 177.584 0.023 0.000 1.363 81 A CA 0.302 52.340 52.037 0.000 0.000 0.953 81 A CB -0.852 18.095 19.000 -0.088 0.000 1.034 81 A HN 0.442 nan 8.150 nan 0.000 0.536 95 A N -0.008 122.857 122.820 0.074 0.000 3.474 95 A HA 0.707 5.021 4.320 -0.009 0.000 0.187 95 A C 0.969 178.573 177.584 0.033 0.000 1.195 95 A CA 0.167 52.228 52.037 0.041 0.000 1.405 95 A CB -0.119 18.875 19.000 -0.010 0.000 1.629 95 A HN 0.639 nan 8.150 nan 0.000 0.632 96 C N -0.955 118.350 119.300 0.008 0.000 2.583 96 C HA 0.190 4.644 4.460 -0.009 0.000 0.201 96 C C 2.296 177.290 174.990 0.008 0.000 2.610 96 C CA 1.668 60.688 59.018 0.003 0.000 1.600 96 C CB -0.161 27.571 27.740 -0.013 0.000 1.814 96 C HN 0.795 nan 8.230 nan 0.000 0.527 97 T N 1.637 116.188 114.554 -0.004 0.000 3.206 97 T HA 0.217 4.562 4.350 -0.009 0.000 0.253 97 T C 0.228 174.926 174.700 -0.002 0.000 1.042 97 T CA 0.005 62.100 62.100 -0.008 0.000 0.931 97 T CB -0.767 68.085 68.868 -0.026 0.000 1.029 97 T HN 0.691 nan 8.240 nan 0.000 0.564 98 R N 0.718 121.231 120.500 0.022 0.000 1.156 98 R HA -0.166 4.169 4.340 -0.009 0.000 0.422 98 R C -0.884 175.460 176.300 0.074 0.000 1.346 98 R CA 0.076 56.207 56.100 0.051 0.000 1.139 98 R CB -1.517 28.803 30.300 0.032 0.000 3.355 98 R HN 0.459 nan 8.270 nan 0.000 0.502 99 F N 5.013 124.945 119.950 -0.030 0.000 2.612 99 F HA 0.093 4.605 4.527 -0.026 0.000 0.389 99 F C 0.407 176.193 175.800 -0.023 0.000 1.055 99 F CA 1.025 59.015 58.000 -0.016 0.000 1.232 99 F CB 0.449 39.455 39.000 0.010 0.000 1.044 99 F HN 0.248 nan 8.300 nan 0.000 0.560 100 K N 5.339 125.356 120.400 -0.638 0.000 2.371 100 K HA 0.850 5.165 4.320 -0.009 0.000 0.251 100 K C -1.220 174.962 176.600 -0.697 0.000 0.934 100 K CA -1.041 54.947 56.287 -0.498 0.000 0.798 100 K CB 2.039 34.375 32.500 -0.272 0.000 1.204 100 K HN 0.704 nan 8.250 nan 0.000 0.427 101 A N 1.303 123.767 122.820 -0.593 0.000 2.586 101 A HA 0.332 4.647 4.320 -0.009 0.000 0.290 101 A C -0.668 176.516 177.584 -0.667 0.000 1.086 101 A CA -0.584 50.981 52.037 -0.787 0.000 0.665 101 A CB 1.006 19.108 19.000 -1.497 0.000 1.279 101 A HN 0.642 nan 8.150 nan 0.000 0.423 102 D N -0.145 119.842 120.400 -0.689 0.000 2.289 102 D HA 0.133 4.767 4.640 -0.009 0.000 0.207 102 D C 0.564 176.568 176.300 -0.492 0.000 0.966 102 D CA 1.288 55.072 54.000 -0.361 0.000 0.868 102 D CB -0.150 40.621 40.800 -0.048 0.000 0.943 102 D HN 0.467 nan 8.370 nan 0.000 0.514 103 F N -0.073 119.513 119.950 -0.607 0.000 2.370 103 F HA 0.559 5.079 4.527 -0.012 0.000 0.319 103 F C -2.376 173.227 175.800 -0.328 0.000 1.129 103 F CA -3.463 54.043 58.000 -0.823 0.000 1.109 103 F CB -1.083 37.232 39.000 -1.141 0.000 1.262 103 F HN -0.373 nan 8.300 nan 0.000 0.534 104 P HA 0.011 nan 4.420 nan 0.000 0.257 104 P C -0.606 176.648 177.300 -0.077 0.000 1.189 104 P CA 0.317 63.373 63.100 -0.074 0.000 0.780 104 P CB -0.016 31.614 31.700 -0.116 0.000 0.772 105 I N 4.473 124.988 120.570 -0.092 0.000 2.385 105 I HA 0.353 4.518 4.170 -0.009 0.000 0.294 105 I C 0.724 176.698 176.117 -0.239 0.000 0.988 105 I CA -0.691 60.570 61.300 -0.064 0.000 1.265 105 I CB 0.336 38.379 38.000 0.071 0.000 1.388 105 I HN 0.250 nan 8.210 nan 0.000 0.480 106 M N 3.186 122.567 119.600 -0.365 0.000 2.679 106 M HA 0.572 5.047 4.480 -0.009 0.000 0.287 106 M C 0.273 176.456 176.300 -0.195 0.000 1.202 106 M CA -0.801 54.242 55.300 -0.428 0.000 0.911 106 M CB 1.116 33.173 32.600 -0.905 0.000 1.556 106 M HN 0.636 nan 8.290 nan 0.000 0.511 107 A N 1.069 123.833 122.820 -0.094 0.000 2.425 107 A HA 0.232 4.546 4.320 -0.009 0.000 0.249 107 A C 0.141 177.751 177.584 0.044 0.000 1.084 107 A CA -0.328 51.710 52.037 0.001 0.000 0.781 107 A CB 0.002 19.032 19.000 0.050 0.000 1.019 107 A HN 0.754 nan 8.150 nan 0.000 0.490 108 K N 1.149 121.568 120.400 0.030 0.000 2.489 108 K HA 0.280 4.595 4.320 -0.009 0.000 0.278 108 K C -0.252 176.385 176.600 0.063 0.000 1.000 108 K CA 0.471 56.775 56.287 0.027 0.000 1.012 108 K CB -0.100 32.398 32.500 -0.004 0.000 0.903 108 K HN 0.637 nan 8.250 nan 0.000 0.485 109 I N -0.922 119.680 120.570 0.054 0.000 3.264 109 I HA 0.473 4.638 4.170 -0.009 0.000 0.315 109 I C -1.161 174.922 176.117 -0.057 0.000 1.154 109 I CA -1.221 60.110 61.300 0.052 0.000 0.962 109 I CB 2.080 40.157 38.000 0.128 0.000 1.265 109 I HN 0.362 nan 8.210 nan 0.000 0.463 110 D N 1.732 122.089 120.400 -0.071 0.000 2.193 110 D HA 0.378 5.012 4.640 -0.009 0.000 0.249 110 D C 0.831 177.019 176.300 -0.187 0.000 1.034 110 D CA -0.314 53.601 54.000 -0.141 0.000 0.902 110 D CB 2.688 43.422 40.800 -0.110 0.000 1.182 110 D HN 0.578 nan 8.370 nan 0.000 0.436 111 V N -1.088 118.668 119.914 -0.263 0.000 3.621 111 V HA 0.292 4.407 4.120 -0.009 0.000 0.263 111 V C 0.273 176.298 176.094 -0.115 0.000 1.272 111 V CA 0.214 62.315 62.300 -0.331 0.000 1.080 111 V CB 0.088 31.539 31.823 -0.620 0.000 0.816 111 V HN 0.259 nan 8.190 nan 0.000 0.451 112 N N 0.612 119.249 118.700 -0.105 0.000 2.380 112 N HA 0.709 5.443 4.740 -0.009 0.000 0.290 112 N C 0.191 175.657 175.510 -0.073 0.000 1.236 112 N CA 0.719 53.732 53.050 -0.061 0.000 0.780 112 N CB 1.834 40.292 38.487 -0.048 0.000 1.438 112 N HN 0.663 nan 8.380 nan 0.000 0.491 113 G N -0.094 108.675 108.800 -0.052 0.000 2.795 113 G HA2 -0.261 3.693 3.960 -0.009 0.000 0.664 113 G HA3 -0.261 3.693 3.960 -0.009 0.000 0.664 113 G C 0.740 175.617 174.900 -0.039 0.000 1.381 113 G CA 0.152 45.222 45.100 -0.050 0.000 0.853 113 G HN 0.834 nan 8.290 nan 0.000 0.545 114 S N -0.852 114.827 115.700 -0.034 0.000 2.488 114 S HA -0.099 4.365 4.470 -0.009 0.000 0.246 114 S C 1.397 175.979 174.600 -0.031 0.000 0.992 114 S CA 2.006 60.189 58.200 -0.028 0.000 0.963 114 S CB -0.146 63.039 63.200 -0.024 0.000 0.754 114 S HN 0.802 nan 8.310 nan 0.000 0.519 115 K N 0.923 121.299 120.400 -0.039 0.000 2.478 115 K HA 0.484 4.798 4.320 -0.009 0.000 0.205 115 K C 0.456 177.031 176.600 -0.042 0.000 1.033 115 K CA 0.161 56.424 56.287 -0.040 0.000 1.091 115 K CB 0.749 33.226 32.500 -0.038 0.000 0.844 115 K HN 0.416 nan 8.250 nan 0.000 0.507 116 A N 1.606 124.403 122.820 -0.039 0.000 2.492 116 A HA -0.058 4.256 4.320 -0.009 0.000 0.236 116 A C -0.134 177.450 177.584 0.001 0.000 1.078 116 A CA 0.124 52.145 52.037 -0.027 0.000 0.773 116 A CB -0.013 18.977 19.000 -0.017 0.000 1.023 116 A HN 0.332 nan 8.150 nan 0.000 0.504 117 H N 1.804 120.852 119.070 -0.037 0.000 2.646 117 H HA 0.201 4.751 4.556 -0.010 0.000 0.325 117 H C -1.823 173.486 175.328 -0.033 0.000 1.075 117 H CA -1.692 54.349 56.048 -0.012 0.000 1.421 117 H CB 1.227 30.975 29.762 -0.022 0.000 1.461 117 H HN 0.253 nan 8.280 nan 0.000 0.525 118 P HA -0.180 nan 4.420 nan 0.000 0.222 118 P C 1.594 178.762 177.300 -0.220 0.000 1.142 118 P CA 0.549 63.703 63.100 0.090 0.000 0.788 118 P CB 0.242 32.105 31.700 0.271 0.000 0.767 119 L N -1.934 119.158 121.223 -0.219 0.000 2.056 119 L HA -0.140 4.194 4.340 -0.009 0.000 0.207 119 L C 2.110 178.597 176.870 -0.638 0.000 1.078 119 L CA 1.903 56.214 54.840 -0.883 0.000 0.749 119 L CB -1.351 40.340 42.059 -0.613 0.000 0.901 119 L HN -0.073 nan 8.230 nan 0.000 0.433 120 Y N 0.194 120.250 120.300 -0.406 0.000 2.263 120 Y HA -0.133 4.413 4.550 -0.007 0.000 0.292 120 Y C 2.572 178.305 175.900 -0.278 0.000 1.130 120 Y CA 1.543 59.425 58.100 -0.363 0.000 1.179 120 Y CB -0.045 38.256 38.460 -0.265 0.000 0.998 120 Y HN 0.257 nan 8.280 nan 0.000 0.532 121 E N -0.394 119.772 120.200 -0.056 0.000 2.058 121 E HA -0.256 4.088 4.350 -0.009 0.000 0.194 121 E C 2.090 178.626 176.600 -0.106 0.000 0.997 121 E CA 1.359 57.730 56.400 -0.048 0.000 0.801 121 E CB -0.971 28.736 29.700 0.011 0.000 0.746 121 E HN 0.451 nan 8.360 nan 0.000 0.450 122 F N 1.771 121.548 119.950 -0.288 0.000 2.043 122 F HA -0.252 4.269 4.527 -0.010 0.000 0.297 122 F C 2.401 177.992 175.800 -0.348 0.000 1.118 122 F CA 1.805 59.633 58.000 -0.287 0.000 1.202 122 F CB -0.421 38.332 39.000 -0.411 0.000 0.965 122 F HN -0.080 nan 8.300 nan 0.000 0.482 123 M N -0.043 119.032 119.600 -0.876 0.000 2.132 123 M HA -0.190 4.284 4.480 -0.009 0.000 0.263 123 M C 2.064 177.888 176.300 -0.794 0.000 1.065 123 M CA 1.851 56.465 55.300 -1.144 0.000 1.122 123 M CB -0.565 31.016 32.600 -1.700 0.000 1.365 123 M HN 0.069 nan 8.290 nan 0.000 0.411 124 K N 0.687 120.794 120.400 -0.488 0.000 2.097 124 K HA -0.020 4.294 4.320 -0.009 0.000 0.205 124 K C 2.170 178.690 176.600 -0.132 0.000 1.050 124 K CA 1.358 57.566 56.287 -0.132 0.000 0.938 124 K CB -0.279 32.216 32.500 -0.009 0.000 0.718 124 K HN 0.279 nan 8.250 nan 0.000 0.442 125 A N 0.972 123.682 122.820 -0.183 0.000 1.898 125 A HA -0.128 4.186 4.320 -0.009 0.000 0.216 125 A C 2.187 179.665 177.584 -0.176 0.000 1.181 125 A CA 1.855 53.813 52.037 -0.132 0.000 0.620 125 A CB -0.910 18.041 19.000 -0.082 0.000 0.819 125 A HN 0.230 nan 8.150 nan 0.000 0.442 126 T N -0.126 114.226 114.554 -0.336 0.000 2.708 126 T HA 0.019 4.364 4.350 -0.009 0.000 0.266 126 T C 0.597 175.187 174.700 -0.184 0.000 1.037 126 T CA 1.339 63.245 62.100 -0.323 0.000 1.146 126 T CB -0.301 68.211 68.868 -0.593 0.000 0.865 126 T HN 0.363 nan 8.240 nan 0.000 0.435 127 I N 2.104 122.588 120.570 -0.144 0.000 2.493 127 I HA 0.348 4.513 4.170 -0.009 0.000 0.279 127 I C -2.826 173.295 176.117 0.007 0.000 1.045 127 I CA -2.466 58.809 61.300 -0.042 0.000 1.106 127 I CB 2.350 40.348 38.000 -0.003 0.000 1.216 127 I HN -0.070 nan 8.210 nan 0.000 0.459 128 P HA 0.221 nan 4.420 nan 0.000 0.278 128 P C 0.523 177.812 177.300 -0.018 0.000 1.266 128 P CA -0.459 62.635 63.100 -0.010 0.000 0.807 128 P CB 0.783 32.478 31.700 -0.007 0.000 1.094 129 G N 1.452 110.228 108.800 -0.040 0.000 3.458 129 G HA2 0.198 4.153 3.960 -0.009 0.000 0.256 129 G HA3 0.198 4.153 3.960 -0.009 0.000 0.256 129 G C 0.626 175.537 174.900 0.018 0.000 0.938 129 G CA -0.093 44.975 45.100 -0.052 0.000 1.890 129 G HN 0.613 nan 8.290 nan 0.000 0.639 130 L N -0.394 120.870 121.223 0.068 0.000 4.830 130 L HA -0.387 3.947 4.340 -0.009 0.000 0.053 130 L C 2.313 179.302 176.870 0.198 0.000 3.209 130 L CA 2.511 57.436 54.840 0.142 0.000 1.500 130 L CB -1.243 40.947 42.059 0.218 0.000 2.957 130 L HN 0.485 nan 8.230 nan 0.000 0.877 131 F N 0.336 120.276 119.950 -0.017 0.000 2.007 131 F HA 0.299 4.822 4.527 -0.007 0.000 0.294 131 F C 1.799 177.582 175.800 -0.029 0.000 1.351 131 F CA 0.919 58.908 58.000 -0.019 0.000 1.152 131 F CB -1.707 37.286 39.000 -0.012 0.000 0.947 131 F HN 0.639 nan 8.300 nan 0.000 0.504 132 G N -0.946 107.291 108.800 -0.939 0.000 2.271 132 G HA2 -0.420 3.534 3.960 -0.009 0.000 0.283 132 G HA3 -0.420 3.534 3.960 -0.009 0.000 0.283 132 G C 1.203 175.920 174.900 -0.305 0.000 1.002 132 G CA 2.246 46.920 45.100 -0.709 0.000 0.701 132 G HN 1.724 nan 8.290 nan 0.000 0.528 133 T N -1.502 112.964 114.554 -0.147 0.000 9.545 133 T HA -0.363 3.981 4.350 -0.009 0.000 0.344 133 T C 1.423 176.096 174.700 -0.045 0.000 1.908 133 T CA 3.656 65.722 62.100 -0.055 0.000 3.011 133 T CB -1.526 67.310 68.868 -0.053 0.000 2.298 133 T HN 2.517 nan 8.240 nan 0.000 0.992 134 K N -1.868 118.487 120.400 -0.076 0.000 3.541 134 K HA 0.016 4.330 4.320 -0.009 0.000 0.237 134 K C 0.561 177.128 176.600 -0.054 0.000 0.979 134 K CA 1.147 57.404 56.287 -0.050 0.000 1.033 134 K CB -2.209 30.275 32.500 -0.027 0.000 1.356 134 K HN 1.684 nan 8.250 nan 0.000 0.641 135 A N 2.744 125.516 122.820 -0.080 0.000 2.632 135 A HA 0.250 4.564 4.320 -0.009 0.000 0.229 135 A C 0.679 178.202 177.584 -0.102 0.000 1.047 135 A CA 0.507 52.499 52.037 -0.074 0.000 0.754 135 A CB -0.062 18.875 19.000 -0.104 0.000 0.969 135 A HN 0.315 nan 8.150 nan 0.000 0.509 136 I N 1.768 122.323 120.570 -0.024 0.000 2.441 136 I HA 0.161 4.325 4.170 -0.009 0.000 0.287 136 I C 0.805 176.736 176.117 -0.309 0.000 1.049 136 I CA 0.293 61.546 61.300 -0.079 0.000 1.381 136 I CB 1.253 39.318 38.000 0.109 0.000 1.409 136 I HN 0.787 nan 8.210 nan 0.000 0.523 137 K N 4.534 124.466 120.400 -0.780 0.000 2.329 137 K HA 0.163 4.477 4.320 -0.009 0.000 0.198 137 K C -0.625 174.997 176.600 -1.630 0.000 1.085 137 K CA 0.762 56.244 56.287 -1.341 0.000 0.961 137 K CB 0.325 31.638 32.500 -1.979 0.000 0.971 137 K HN 0.549 nan 8.250 nan 0.000 0.502 138 W N 0.681 121.558 121.300 -0.706 0.000 2.882 138 W HA 0.473 5.124 4.660 -0.015 0.000 0.345 138 W C -0.166 176.071 176.519 -0.471 0.000 1.125 138 W CA -1.248 55.753 57.345 -0.573 0.000 1.167 138 W CB 0.456 29.795 29.460 -0.202 0.000 1.431 138 W HN -0.304 nan 8.180 nan 0.000 0.543 139 N N 0.760 119.487 118.700 0.046 0.000 2.508 139 N HA 0.149 4.883 4.740 -0.009 0.000 0.264 139 N C -0.132 175.556 175.510 0.297 0.000 1.216 139 N CA 0.259 53.387 53.050 0.130 0.000 0.943 139 N CB 0.047 38.653 38.487 0.198 0.000 1.113 139 N HN 0.582 nan 8.380 nan 0.000 0.447 140 F N -1.782 118.304 119.950 0.227 0.000 2.988 140 F HA -0.263 4.250 4.527 -0.023 0.000 0.287 140 F C 0.556 176.573 175.800 0.362 0.000 0.781 140 F CA 0.397 58.604 58.000 0.346 0.000 1.221 140 F CB -2.301 36.855 39.000 0.260 0.000 1.392 140 F HN 0.253 nan 8.300 nan 0.000 0.425 141 T N 0.892 115.638 114.554 0.320 0.000 2.919 141 T HA 0.492 4.836 4.350 -0.009 0.000 0.302 141 T C 0.402 175.122 174.700 0.034 0.000 1.031 141 T CA 0.470 62.653 62.100 0.138 0.000 1.127 141 T CB 1.212 70.090 68.868 0.016 0.000 0.952 141 T HN 0.446 nan 8.240 nan 0.000 0.540 142 S N 1.705 117.289 115.700 -0.194 0.000 2.599 142 S HA 0.819 5.284 4.470 -0.009 0.000 0.287 142 S C -1.400 172.942 174.600 -0.429 0.000 1.105 142 S CA -0.972 56.988 58.200 -0.400 0.000 0.899 142 S CB 1.231 63.845 63.200 -0.976 0.000 1.100 142 S HN 0.424 nan 8.310 nan 0.000 0.482 143 F N 0.674 120.562 119.950 -0.103 0.000 2.529 143 F HA 0.591 5.112 4.527 -0.010 0.000 0.320 143 F C -0.524 175.263 175.800 -0.020 0.000 1.118 143 F CA -0.879 57.066 58.000 -0.092 0.000 0.915 143 F CB 1.944 40.830 39.000 -0.191 0.000 1.161 143 F HN 0.609 nan 8.300 nan 0.000 0.445 144 L N 5.254 126.603 121.223 0.210 0.000 2.292 144 L HA 0.609 4.944 4.340 -0.009 0.000 0.284 144 L C -1.017 175.944 176.870 0.151 0.000 1.065 144 L CA -0.238 54.732 54.840 0.216 0.000 0.806 144 L CB 0.347 42.584 42.059 0.298 0.000 1.175 144 L HN 0.312 nan 8.230 nan 0.000 0.431 145 I N 3.810 124.471 120.570 0.152 0.000 2.441 145 I HA 0.353 4.518 4.170 -0.009 0.000 0.295 145 I C -0.171 176.045 176.117 0.166 0.000 0.994 145 I CA -0.731 60.644 61.300 0.124 0.000 1.144 145 I CB 1.265 39.317 38.000 0.087 0.000 1.314 145 I HN 0.657 nan 8.210 nan 0.000 0.445 146 D N 5.422 125.920 120.400 0.163 0.000 2.433 146 D HA 0.156 4.790 4.640 -0.009 0.000 0.255 146 D C 1.161 177.565 176.300 0.174 0.000 1.226 146 D CA -0.519 53.584 54.000 0.172 0.000 1.015 146 D CB 0.578 41.487 40.800 0.182 0.000 1.091 146 D HN 0.580 nan 8.370 nan 0.000 0.527 147 R N -0.630 119.917 120.500 0.077 0.000 2.159 147 R HA -0.181 4.154 4.340 -0.009 0.000 0.237 147 R C 0.946 177.207 176.300 -0.065 0.000 1.131 147 R CA 1.388 57.464 56.100 -0.041 0.000 0.982 147 R CB -0.908 29.264 30.300 -0.214 0.000 0.868 147 R HN 0.537 nan 8.270 nan 0.000 0.453 148 H N -0.416 118.746 119.070 0.153 0.000 2.553 148 H HA 0.259 4.810 4.556 -0.009 0.000 0.265 148 H C 0.974 176.465 175.328 0.271 0.000 0.964 148 H CA 0.549 56.697 56.048 0.168 0.000 1.156 148 H CB 0.973 30.805 29.762 0.117 0.000 1.411 148 H HN 0.569 nan 8.280 nan 0.000 0.558 149 G N 0.576 109.606 108.800 0.384 0.000 2.132 149 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.228 149 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.228 149 G C -0.202 174.803 174.900 0.176 0.000 1.000 149 G CA 0.199 45.446 45.100 0.245 0.000 0.693 149 G HN 0.229 nan 8.290 nan 0.000 0.515 150 V N 1.583 121.627 119.914 0.217 0.000 2.407 150 V HA 0.445 4.559 4.120 -0.009 0.000 0.278 150 V C -1.685 174.470 176.094 0.101 0.000 1.037 150 V CA -1.793 60.624 62.300 0.196 0.000 0.900 150 V CB 1.580 33.506 31.823 0.172 0.000 0.983 150 V HN 0.124 nan 8.190 nan 0.000 0.459 151 P HA 0.077 nan 4.420 nan 0.000 0.266 151 P C 0.485 177.764 177.300 -0.035 0.000 1.215 151 P CA 0.247 63.307 63.100 -0.066 0.000 0.763 151 P CB 0.732 32.263 31.700 -0.282 0.000 0.806 152 V N -0.089 119.830 119.914 0.008 0.000 3.528 152 V HA 0.448 4.562 4.120 -0.009 0.000 0.294 152 V C 0.219 176.277 176.094 -0.060 0.000 1.404 152 V CA 0.209 62.504 62.300 -0.009 0.000 1.065 152 V CB -0.310 31.529 31.823 0.027 0.000 0.904 152 V HN 0.308 nan 8.190 nan 0.000 0.435 153 E N 0.645 120.792 120.200 -0.088 0.000 2.422 153 E HA 0.505 4.850 4.350 -0.009 0.000 0.289 153 E C -1.147 175.226 176.600 -0.378 0.000 0.985 153 E CA -0.308 55.915 56.400 -0.296 0.000 0.812 153 E CB 2.008 31.488 29.700 -0.366 0.000 1.226 153 E HN 0.341 nan 8.360 nan 0.000 0.419 154 R N 4.162 124.338 120.500 -0.540 0.000 2.439 154 R HA 0.531 4.865 4.340 -0.009 0.000 0.310 154 R C -1.167 174.760 176.300 -0.622 0.000 0.955 154 R CA -0.462 55.287 56.100 -0.585 0.000 0.853 154 R CB 0.531 30.575 30.300 -0.426 0.000 1.171 154 R HN 0.377 nan 8.270 nan 0.000 0.449 155 F N 1.370 121.149 119.950 -0.285 0.000 2.458 155 F HA 0.349 4.870 4.527 -0.010 0.000 0.330 155 F C 0.815 176.551 175.800 -0.107 0.000 1.082 155 F CA -0.584 57.326 58.000 -0.150 0.000 0.995 155 F CB 1.957 40.890 39.000 -0.112 0.000 1.170 155 F HN 0.452 nan 8.300 nan 0.000 0.478 156 S N 1.725 117.532 115.700 0.178 0.000 2.614 156 S HA 0.258 4.722 4.470 -0.009 0.000 0.265 156 S C -1.960 172.749 174.600 0.182 0.000 1.303 156 S CA -1.129 57.172 58.200 0.170 0.000 1.000 156 S CB 0.924 64.203 63.200 0.132 0.000 0.935 156 S HN 0.437 nan 8.310 nan 0.000 0.551 157 P HA 0.022 nan 4.420 nan 0.000 0.221 157 P C 1.076 178.441 177.300 0.109 0.000 1.145 157 P CA 1.298 64.526 63.100 0.214 0.000 0.795 157 P CB -0.460 31.365 31.700 0.208 0.000 0.775 158 G N -0.978 107.850 108.800 0.046 0.000 3.233 158 G HA2 0.341 4.295 3.960 -0.009 0.000 0.234 158 G HA3 0.341 4.295 3.960 -0.009 0.000 0.234 158 G C 0.491 175.402 174.900 0.020 0.000 1.137 158 G CA 0.129 45.230 45.100 0.003 0.000 0.763 158 G HN 0.400 nan 8.290 nan 0.000 0.549 159 A N 1.091 123.944 122.820 0.054 0.000 2.477 159 A HA 0.547 4.862 4.320 -0.009 0.000 0.246 159 A C 1.088 178.662 177.584 -0.016 0.000 1.078 159 A CA 0.232 52.294 52.037 0.041 0.000 0.770 159 A CB 0.237 19.281 19.000 0.073 0.000 1.011 159 A HN 0.718 nan 8.150 nan 0.000 0.494 160 S N 1.738 117.423 115.700 -0.025 0.000 2.634 160 S HA 0.297 4.761 4.470 -0.009 0.000 0.261 160 S C 1.207 175.766 174.600 -0.069 0.000 1.271 160 S CA -0.156 58.023 58.200 -0.035 0.000 0.985 160 S CB 0.738 63.926 63.200 -0.020 0.000 0.968 160 S HN 0.653 nan 8.310 nan 0.000 0.568 161 V N 1.137 121.026 119.914 -0.041 0.000 2.287 161 V HA -0.162 3.952 4.120 -0.009 0.000 0.248 161 V C 2.774 178.837 176.094 -0.051 0.000 1.053 161 V CA 2.436 64.714 62.300 -0.036 0.000 1.027 161 V CB -1.255 30.572 31.823 0.006 0.000 0.646 161 V HN 0.884 nan 8.190 nan 0.000 0.447 162 E N -0.073 120.109 120.200 -0.029 0.000 2.077 162 E HA -0.208 4.137 4.350 -0.009 0.000 0.193 162 E C 2.016 178.593 176.600 -0.038 0.000 0.989 162 E CA 1.353 57.740 56.400 -0.023 0.000 0.800 162 E CB -0.311 29.385 29.700 -0.007 0.000 0.746 162 E HN 0.540 nan 8.360 nan 0.000 0.452 163 D N -0.285 120.090 120.400 -0.041 0.000 2.178 163 D HA -0.118 4.516 4.640 -0.009 0.000 0.201 163 D C 1.822 178.093 176.300 -0.048 0.000 0.980 163 D CA 0.788 54.783 54.000 -0.009 0.000 0.842 163 D CB 0.006 40.825 40.800 0.032 0.000 0.948 163 D HN 0.261 nan 8.370 nan 0.000 0.472 164 I N 0.671 121.084 120.570 -0.263 0.000 2.500 164 I HA -0.147 4.018 4.170 -0.009 0.000 0.252 164 I C 2.095 178.089 176.117 -0.206 0.000 1.142 164 I CA 0.699 61.709 61.300 -0.484 0.000 1.451 164 I CB -0.091 37.501 38.000 -0.679 0.000 1.093 164 I HN -0.074 nan 8.210 nan 0.000 0.430 165 E N 1.059 121.162 120.200 -0.161 0.000 2.106 165 E HA -0.191 4.154 4.350 -0.009 0.000 0.192 165 E C 2.057 178.599 176.600 -0.097 0.000 0.984 165 E CA 0.803 57.102 56.400 -0.169 0.000 0.806 165 E CB 0.071 29.708 29.700 -0.105 0.000 0.750 165 E HN 0.345 nan 8.360 nan 0.000 0.458 166 K N 0.656 121.036 120.400 -0.032 0.000 2.059 166 K HA -0.203 4.112 4.320 -0.009 0.000 0.212 166 K C 1.945 178.554 176.600 0.014 0.000 1.050 166 K CA 1.367 57.656 56.287 0.003 0.000 0.927 166 K CB 0.069 32.589 32.500 0.034 0.000 0.714 166 K HN -0.036 nan 8.250 nan 0.000 0.447 167 K N 0.524 120.958 120.400 0.057 0.000 2.137 167 K HA 0.001 4.316 4.320 -0.009 0.000 0.202 167 K C 2.083 178.696 176.600 0.023 0.000 1.052 167 K CA 0.471 56.802 56.287 0.073 0.000 0.961 167 K CB -0.316 32.288 32.500 0.173 0.000 0.741 167 K HN 0.188 nan 8.250 nan 0.000 0.452 168 L N 1.149 122.346 121.223 -0.044 0.000 2.072 168 L HA -0.047 4.287 4.340 -0.009 0.000 0.205 168 L C 2.113 178.860 176.870 -0.205 0.000 1.079 168 L CA 1.077 55.826 54.840 -0.152 0.000 0.752 168 L CB -0.337 41.524 42.059 -0.330 0.000 0.906 168 L HN 0.080 nan 8.230 nan 0.000 0.436 169 L N 0.469 121.560 121.223 -0.220 0.000 2.127 169 L HA -0.141 4.193 4.340 -0.009 0.000 0.211 169 L C -0.498 176.328 176.870 -0.073 0.000 1.089 169 L CA 0.948 55.685 54.840 -0.171 0.000 0.757 169 L CB -1.675 40.309 42.059 -0.125 0.000 0.899 169 L HN 0.316 nan 8.230 nan 0.000 0.434 170 P HA 0.001 nan 4.420 nan 0.000 0.253 170 P C 1.186 178.490 177.300 0.007 0.000 1.281 170 P CA 0.854 63.949 63.100 -0.008 0.000 0.792 170 P CB 0.165 31.867 31.700 0.003 0.000 1.193 171 L N -1.855 119.366 121.223 -0.002 0.000 2.609 171 L HA 0.188 4.523 4.340 -0.009 0.000 0.230 171 L C 1.062 177.960 176.870 0.047 0.000 1.087 171 L CA 0.076 54.935 54.840 0.033 0.000 0.874 171 L CB 0.006 42.099 42.059 0.057 0.000 1.114 171 L HN -0.091 nan 8.230 nan 0.000 0.488 172 L N 0.840 122.072 121.223 0.016 0.000 2.873 172 L HA 0.252 4.587 4.340 -0.009 0.000 0.236 172 L C 0.967 177.875 176.870 0.064 0.000 1.375 172 L CA 0.185 55.057 54.840 0.054 0.000 1.239 172 L CB -0.154 41.905 42.059 -0.000 0.000 1.603 172 L HN 0.243 nan 8.230 nan 0.000 0.430 173 G N -2.308 106.528 108.800 0.060 0.000 4.469 173 G HA2 0.277 4.232 3.960 -0.009 0.000 0.183 173 G HA3 0.277 4.232 3.960 -0.009 0.000 0.183 173 G C 0.755 175.672 174.900 0.030 0.000 0.797 173 G CA 0.310 45.437 45.100 0.045 0.000 0.770 173 G HN 0.394 nan 8.290 nan 0.000 0.484 174 G N 0.144 108.962 108.800 0.031 0.000 2.399 174 G HA2 0.292 4.246 3.960 -0.009 0.000 0.216 174 G HA3 0.292 4.246 3.960 -0.009 0.000 0.216 174 G C 0.828 175.750 174.900 0.038 0.000 1.096 174 G CA 1.495 46.601 45.100 0.010 0.000 0.650 174 G HN 2.316 nan 8.290 nan 0.000 0.512 175 A N -0.754 122.091 122.820 0.042 0.000 4.144 175 A HA 0.549 4.863 4.320 -0.009 0.000 0.224 175 A C 0.251 177.869 177.584 0.057 0.000 1.139 175 A CA 1.530 53.600 52.037 0.054 0.000 0.795 175 A CB -1.492 17.555 19.000 0.079 0.000 0.980 175 A HN 2.580 nan 8.150 nan 0.000 0.405 176 R N -0.241 120.283 120.500 0.041 0.000 3.400 176 R HA 0.685 5.020 4.340 -0.009 0.000 0.267 176 R C 0.255 176.572 176.300 0.028 0.000 0.924 176 R CA 0.059 56.182 56.100 0.039 0.000 0.787 176 R CB -0.700 29.626 30.300 0.044 0.000 1.658 176 R HN 1.941 nan 8.270 nan 0.000 0.443 177 I N 0.000 120.585 120.570 0.025 0.000 2.984 177 I HA 0.000 4.164 4.170 -0.009 0.000 0.288 177 I CA 0.000 61.312 61.300 0.020 0.000 1.566 177 I CB 0.000 38.011 38.000 0.019 0.000 1.214 177 I HN 0.000 nan 8.210 nan 0.000 0.494