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 2uv0_1_F DATA FIRST_RESID 5 DATA SEQUENCE DGFLELERSS GKLEWSAILQ KXASDLGFSK ILFGLLPKDS QDYENAFIVG DATA SEQUENCE NYPAAWREHY DRAGYARVDP TVSHCTQSVL PIFWEPSIYQ TRKQHEFFEE DATA SEQUENCE ASAAGLVYGL TXPLHGARGE LGALSLSVEA ENRAEANRFX ESVLPTLWXL DATA SEQUENCE KDYALQSGAG LAFE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.192 176.300 -0.179 0.000 2.045 5 D CA 0.000 53.927 54.000 -0.122 0.000 0.868 5 D CB 0.000 40.741 40.800 -0.099 0.000 0.688 6 G N 0.047 108.663 108.800 -0.306 0.000 2.432 6 G HA2 -0.143 3.817 3.960 0.001 0.000 0.219 6 G HA3 -0.143 3.817 3.960 0.001 0.000 0.219 6 G C 1.274 175.987 174.900 -0.311 0.000 1.135 6 G CA 1.064 45.966 45.100 -0.330 0.000 0.767 6 G HN 0.275 nan 8.290 nan 0.000 0.550 7 F N 0.714 120.483 119.950 -0.303 0.000 2.216 7 F HA 0.109 4.636 4.527 0.001 0.000 0.300 7 F C 2.390 178.012 175.800 -0.296 0.000 1.085 7 F CA 0.340 58.080 58.000 -0.433 0.000 1.326 7 F CB -0.454 37.910 39.000 -1.058 0.000 1.027 7 F HN 0.036 nan 8.300 nan 0.000 0.497 8 L N -0.108 121.084 121.223 -0.051 0.000 2.610 8 L HA -0.052 4.289 4.340 0.001 0.000 0.232 8 L C 2.045 178.931 176.870 0.026 0.000 1.149 8 L CA 0.291 55.154 54.840 0.037 0.000 0.872 8 L CB -0.487 41.606 42.059 0.057 0.000 0.992 8 L HN 0.025 nan 8.230 nan 0.000 0.447 9 E N 1.007 121.196 120.200 -0.019 0.000 2.204 9 E HA -0.167 4.183 4.350 0.001 0.000 0.194 9 E C 2.062 178.654 176.600 -0.015 0.000 0.989 9 E CA 1.134 57.519 56.400 -0.024 0.000 0.824 9 E CB -0.062 29.601 29.700 -0.061 0.000 0.756 9 E HN 0.443 nan 8.360 nan 0.000 0.477 10 L N 0.073 121.279 121.223 -0.028 0.000 1.994 10 L HA -0.159 4.181 4.340 0.001 0.000 0.208 10 L C 2.469 179.462 176.870 0.205 0.000 1.071 10 L CA 1.703 56.517 54.840 -0.045 0.000 0.745 10 L CB -0.379 41.605 42.059 -0.125 0.000 0.892 10 L HN 0.143 nan 8.230 nan 0.000 0.431 11 E N 0.056 120.370 120.200 0.191 0.000 2.204 11 E HA -0.215 4.135 4.350 0.001 0.000 0.194 11 E C 2.184 178.857 176.600 0.122 0.000 0.989 11 E CA 0.849 57.355 56.400 0.177 0.000 0.824 11 E CB -0.015 29.778 29.700 0.155 0.000 0.756 11 E HN 0.156 nan 8.360 nan 0.000 0.477 12 R N 0.439 120.994 120.500 0.091 0.000 2.115 12 R HA -0.039 4.301 4.340 0.001 0.000 0.230 12 R C 0.820 177.161 176.300 0.068 0.000 1.111 12 R CA 0.948 57.085 56.100 0.062 0.000 0.976 12 R CB -0.224 30.098 30.300 0.036 0.000 0.870 12 R HN 0.210 nan 8.270 nan 0.000 0.445 13 S N -1.006 114.751 115.700 0.094 0.000 2.608 13 S HA 0.183 4.654 4.470 0.001 0.000 0.261 13 S C -0.050 174.617 174.600 0.112 0.000 1.314 13 S CA -0.626 57.635 58.200 0.103 0.000 0.992 13 S CB 1.699 64.978 63.200 0.131 0.000 0.935 13 S HN 0.117 nan 8.310 nan 0.000 0.564 14 S N -0.197 115.558 115.700 0.093 0.000 2.575 14 S HA 0.689 5.160 4.470 0.001 0.000 0.278 14 S C -0.164 174.477 174.600 0.068 0.000 1.139 14 S CA 0.353 58.593 58.200 0.066 0.000 0.954 14 S CB 0.404 63.629 63.200 0.042 0.000 1.054 14 S HN 2.249 nan 8.310 nan 0.000 0.483 15 G N 3.462 112.292 108.800 0.050 0.000 2.705 15 G HA2 -0.145 3.816 3.960 0.001 0.000 0.686 15 G HA3 -0.145 3.816 3.960 0.001 0.000 0.686 15 G C 0.163 175.119 174.900 0.093 0.000 1.285 15 G CA 0.072 45.203 45.100 0.051 0.000 0.800 15 G HN 0.792 nan 8.290 nan 0.000 0.611 16 K N 0.302 120.752 120.400 0.083 0.000 2.097 16 K HA 0.020 4.340 4.320 0.001 0.000 0.205 16 K C 2.497 179.194 176.600 0.162 0.000 1.050 16 K CA 1.381 57.748 56.287 0.133 0.000 0.938 16 K CB -0.169 32.399 32.500 0.113 0.000 0.718 16 K HN 0.438 nan 8.250 nan 0.000 0.442 17 L N 1.904 123.190 121.223 0.105 0.000 1.989 17 L HA -0.203 4.137 4.340 0.001 0.000 0.211 17 L C 2.149 179.079 176.870 0.101 0.000 1.071 17 L CA 2.042 56.934 54.840 0.086 0.000 0.749 17 L CB -0.909 41.184 42.059 0.056 0.000 0.890 17 L HN 0.374 nan 8.230 nan 0.000 0.431 18 E N -1.257 119.007 120.200 0.106 0.000 2.051 18 E HA -0.305 4.045 4.350 0.001 0.000 0.192 18 E C 2.120 178.793 176.600 0.121 0.000 0.991 18 E CA 1.684 58.140 56.400 0.093 0.000 0.799 18 E CB -0.460 29.289 29.700 0.083 0.000 0.748 18 E HN 0.536 nan 8.360 nan 0.000 0.449 19 W N 1.047 122.339 121.300 -0.013 0.000 2.318 19 W HA -0.262 4.398 4.660 0.000 0.000 0.313 19 W C 2.825 179.319 176.519 -0.040 0.000 1.221 19 W CA 2.385 59.711 57.345 -0.031 0.000 1.266 19 W CB -0.673 28.767 29.460 -0.035 0.000 1.150 19 W HN 0.065 nan 8.180 nan 0.000 0.496 20 S N -0.252 115.607 115.700 0.264 0.000 2.368 20 S HA -0.201 4.269 4.470 0.001 0.000 0.225 20 S C 1.984 176.574 174.600 -0.016 0.000 1.030 20 S CA 1.853 60.124 58.200 0.118 0.000 0.999 20 S CB -0.853 62.432 63.200 0.142 0.000 0.844 20 S HN 0.312 nan 8.310 nan 0.000 0.459 21 A N 1.229 124.051 122.820 0.002 0.000 1.902 21 A HA -0.018 4.302 4.320 0.001 0.000 0.217 21 A C 2.102 179.645 177.584 -0.068 0.000 1.181 21 A CA 1.579 53.604 52.037 -0.019 0.000 0.623 21 A CB -0.772 18.228 19.000 0.000 0.000 0.818 21 A HN 0.621 nan 8.150 nan 0.000 0.443 22 I N -1.080 119.420 120.570 -0.118 0.000 2.142 22 I HA -0.233 3.938 4.170 0.001 0.000 0.240 22 I C 2.425 178.411 176.117 -0.219 0.000 1.078 22 I CA 1.300 62.499 61.300 -0.168 0.000 1.343 22 I CB -0.304 37.568 38.000 -0.214 0.000 1.046 22 I HN 0.376 nan 8.210 nan 0.000 0.405 23 L N 0.548 121.553 121.223 -0.363 0.000 2.042 23 L HA -0.276 4.065 4.340 0.001 0.000 0.210 23 L C 2.533 179.313 176.870 -0.150 0.000 1.076 23 L CA 1.919 56.548 54.840 -0.351 0.000 0.749 23 L CB -0.622 41.086 42.059 -0.585 0.000 0.893 23 L HN 0.244 nan 8.230 nan 0.000 0.432 24 Q N -0.604 119.138 119.800 -0.097 0.000 2.084 24 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 24 Q C 1.072 177.070 176.000 -0.003 0.000 0.978 24 Q CA 1.290 57.082 55.803 -0.018 0.000 0.844 24 Q CB -0.190 28.551 28.738 0.006 0.000 0.898 24 Q HN 0.277 nan 8.270 nan 0.000 0.426 28 S N 0.480 116.246 115.700 0.110 0.000 2.370 28 S HA -0.194 4.276 4.470 0.001 0.000 0.226 28 S C 1.455 176.061 174.600 0.010 0.000 1.033 28 S CA 2.082 60.316 58.200 0.057 0.000 1.011 28 S CB -0.429 62.787 63.200 0.027 0.000 0.852 28 S HN 0.505 nan 8.310 nan 0.000 0.457 29 D N 0.733 121.141 120.400 0.013 0.000 2.218 29 D HA -0.024 4.616 4.640 0.001 0.000 0.204 29 D C 1.407 177.699 176.300 -0.014 0.000 0.976 29 D CA 0.546 54.538 54.000 -0.015 0.000 0.853 29 D CB -0.165 40.624 40.800 -0.018 0.000 0.939 29 D HN 0.308 nan 8.370 nan 0.000 0.481 30 L N -0.811 120.442 121.223 0.049 0.000 2.558 30 L HA 0.227 4.567 4.340 0.001 0.000 0.225 30 L C 1.724 178.486 176.870 -0.180 0.000 1.128 30 L CA 0.703 55.583 54.840 0.068 0.000 0.868 30 L CB -0.448 41.796 42.059 0.309 0.000 1.006 30 L HN 0.185 nan 8.230 nan 0.000 0.454 31 G N -1.560 107.084 108.800 -0.259 0.000 2.168 31 G HA2 -0.238 3.722 3.960 0.001 0.000 0.197 31 G HA3 -0.238 3.722 3.960 0.001 0.000 0.197 31 G C 0.076 174.628 174.900 -0.580 0.000 0.997 31 G CA -0.520 44.274 45.100 -0.511 0.000 0.658 31 G HN 0.168 nan 8.290 nan 0.000 0.513 32 F N 2.019 121.952 119.950 -0.027 0.000 2.361 32 F HA 0.517 5.044 4.527 0.001 0.000 0.364 32 F C 1.494 177.308 175.800 0.023 0.000 1.117 32 F CA -0.153 57.852 58.000 0.008 0.000 1.071 32 F CB 1.932 40.945 39.000 0.022 0.000 1.188 32 F HN 0.099 nan 8.300 nan 0.000 0.464 33 S N 1.398 117.194 115.700 0.161 0.000 2.496 33 S HA 0.147 4.618 4.470 0.001 0.000 0.224 33 S C 0.363 175.061 174.600 0.164 0.000 0.996 33 S CA 0.119 58.390 58.200 0.119 0.000 0.927 33 S CB -0.142 63.099 63.200 0.068 0.000 0.774 33 S HN 0.527 nan 8.310 nan 0.000 0.524 34 K N 1.052 121.590 120.400 0.230 0.000 2.397 34 K HA 0.600 4.920 4.320 0.001 0.000 0.253 34 K C -1.419 175.412 176.600 0.385 0.000 0.932 34 K CA -0.604 55.867 56.287 0.306 0.000 0.795 34 K CB 2.150 34.813 32.500 0.271 0.000 1.159 34 K HN 0.184 nan 8.250 nan 0.000 0.424 35 I N 4.008 124.790 120.570 0.352 0.000 2.802 35 I HA 0.468 4.639 4.170 0.001 0.000 0.298 35 I C -2.053 174.030 176.117 -0.057 0.000 1.176 35 I CA -1.081 60.333 61.300 0.189 0.000 1.025 35 I CB 2.046 40.101 38.000 0.092 0.000 1.243 35 I HN 0.729 nan 8.210 nan 0.000 0.424 36 L N 7.466 128.540 121.223 -0.248 0.000 2.410 36 L HA 0.555 4.895 4.340 0.001 0.000 0.270 36 L C -1.997 174.834 176.870 -0.064 0.000 0.983 36 L CA -0.558 54.042 54.840 -0.400 0.000 0.822 36 L CB 2.052 43.518 42.059 -0.988 0.000 1.285 36 L HN 0.606 nan 8.230 nan 0.000 0.409 37 F N 4.540 124.433 119.950 -0.096 0.000 2.375 37 F HA 0.788 5.315 4.527 0.001 0.000 0.361 37 F C 0.095 175.904 175.800 0.016 0.000 1.117 37 F CA -0.377 57.643 58.000 0.033 0.000 1.037 37 F CB 1.358 40.489 39.000 0.218 0.000 1.192 37 F HN 0.450 nan 8.300 nan 0.000 0.452 38 G N 6.268 114.839 108.800 -0.382 0.000 2.495 38 G HA2 0.659 4.619 3.960 0.001 0.000 0.318 38 G HA3 0.659 4.619 3.960 0.001 0.000 0.318 38 G C -2.453 172.262 174.900 -0.309 0.000 1.257 38 G CA -0.721 44.247 45.100 -0.221 0.000 0.962 38 G HN 0.672 nan 8.290 nan 0.000 0.483 39 L N 1.117 122.326 121.223 -0.024 0.000 2.513 39 L HA 0.705 5.046 4.340 0.001 0.000 0.261 39 L C -1.252 175.815 176.870 0.329 0.000 0.945 39 L CA -0.523 54.353 54.840 0.060 0.000 0.848 39 L CB 2.098 44.172 42.059 0.026 0.000 1.334 39 L HN 0.502 nan 8.230 nan 0.000 0.407 40 L N 5.325 126.732 121.223 0.307 0.000 2.354 40 L HA 0.738 5.078 4.340 0.001 0.000 0.264 40 L C -2.269 174.581 176.870 -0.033 0.000 1.008 40 L CA -1.731 53.248 54.840 0.231 0.000 0.819 40 L CB 2.564 44.669 42.059 0.077 0.000 1.339 40 L HN 0.462 nan 8.230 nan 0.000 0.420 41 P HA 0.067 nan 4.420 nan 0.000 0.274 41 P C -1.103 176.012 177.300 -0.309 0.000 1.256 41 P CA -0.610 62.044 63.100 -0.744 0.000 0.795 41 P CB 0.727 31.908 31.700 -0.864 0.000 1.038 42 K N 0.668 120.922 120.400 -0.244 0.000 2.518 42 K HA -0.107 4.214 4.320 0.001 0.000 0.276 42 K C 0.181 176.710 176.600 -0.118 0.000 0.974 42 K CA 0.688 56.897 56.287 -0.130 0.000 0.986 42 K CB -0.304 32.134 32.500 -0.102 0.000 0.901 42 K HN 0.429 nan 8.250 nan 0.000 0.497 43 D N -0.077 120.276 120.400 -0.078 0.000 2.837 43 D HA -0.183 4.457 4.640 0.001 0.000 0.195 43 D C -0.359 175.885 176.300 -0.092 0.000 1.033 43 D CA 1.365 55.321 54.000 -0.074 0.000 1.021 43 D CB -0.999 39.758 40.800 -0.073 0.000 1.101 43 D HN 0.454 nan 8.370 nan 0.000 0.431 44 S N 0.023 115.655 115.700 -0.114 0.000 2.513 44 S HA 0.296 4.766 4.470 0.001 0.000 0.276 44 S C 0.616 175.105 174.600 -0.187 0.000 1.254 44 S CA -0.128 57.987 58.200 -0.141 0.000 1.053 44 S CB 1.019 64.134 63.200 -0.140 0.000 0.958 44 S HN 0.008 nan 8.310 nan 0.000 0.491 45 Q N 2.753 122.379 119.800 -0.289 0.000 2.155 45 Q HA 0.182 4.523 4.340 0.001 0.000 0.273 45 Q C -0.931 174.566 176.000 -0.837 0.000 0.857 45 Q CA -0.206 55.226 55.803 -0.619 0.000 1.116 45 Q CB 0.435 28.913 28.738 -0.433 0.000 1.209 45 Q HN 0.669 nan 8.270 nan 0.000 0.460 46 D N 0.134 120.264 120.400 -0.450 0.000 2.713 46 D HA 0.036 4.677 4.640 0.001 0.000 0.229 46 D C 0.564 176.759 176.300 -0.174 0.000 1.136 46 D CA -0.239 53.597 54.000 -0.273 0.000 1.010 46 D CB -0.368 40.356 40.800 -0.127 0.000 1.084 46 D HN 0.186 nan 8.370 nan 0.000 0.495 47 Y N 0.414 120.724 120.300 0.018 0.000 2.274 47 Y HA -0.155 4.395 4.550 0.001 0.000 0.290 47 Y C 1.902 177.830 175.900 0.046 0.000 1.145 47 Y CA 0.595 58.717 58.100 0.036 0.000 1.203 47 Y CB 0.096 38.582 38.460 0.045 0.000 0.984 47 Y HN 0.214 nan 8.280 nan 0.000 0.533 48 E N -0.073 120.218 120.200 0.152 0.000 2.418 48 E HA -0.083 4.268 4.350 0.001 0.000 0.197 48 E C 0.270 176.908 176.600 0.063 0.000 1.026 48 E CA 0.703 57.162 56.400 0.099 0.000 0.862 48 E CB -0.168 29.561 29.700 0.050 0.000 0.799 48 E HN 0.513 nan 8.360 nan 0.000 0.518 49 N N -0.408 118.327 118.700 0.058 0.000 2.365 49 N HA 0.266 5.007 4.740 0.001 0.000 0.257 49 N C -0.817 174.744 175.510 0.085 0.000 1.287 49 N CA -0.020 53.062 53.050 0.052 0.000 0.882 49 N CB 1.241 39.747 38.487 0.032 0.000 1.250 49 N HN 0.045 nan 8.380 nan 0.000 0.507 50 A N 0.363 123.246 122.820 0.105 0.000 2.386 50 A HA 0.240 4.560 4.320 0.001 0.000 0.246 50 A C -0.254 177.426 177.584 0.161 0.000 1.089 50 A CA -0.246 51.884 52.037 0.154 0.000 0.790 50 A CB -0.023 19.066 19.000 0.147 0.000 1.042 50 A HN 0.395 nan 8.150 nan 0.000 0.497 51 F N 2.175 122.160 119.950 0.058 0.000 2.502 51 F HA 0.411 4.938 4.527 0.001 0.000 0.371 51 F C -0.397 175.410 175.800 0.013 0.000 1.083 51 F CA -0.357 57.640 58.000 -0.005 0.000 1.174 51 F CB 0.156 39.079 39.000 -0.128 0.000 1.096 51 F HN 0.241 nan 8.300 nan 0.000 0.545 52 I N 7.696 127.985 120.570 -0.468 0.000 2.433 52 I HA 0.405 4.575 4.170 0.001 0.000 0.292 52 I C -0.649 175.185 176.117 -0.471 0.000 1.001 52 I CA -0.890 60.208 61.300 -0.337 0.000 1.119 52 I CB 1.360 39.242 38.000 -0.197 0.000 1.289 52 I HN 0.282 nan 8.210 nan 0.000 0.438 53 V N 4.389 124.191 119.914 -0.188 0.000 2.735 53 V HA 0.993 5.114 4.120 0.001 0.000 0.310 53 V C 0.340 176.445 176.094 0.018 0.000 1.061 53 V CA -0.037 62.230 62.300 -0.055 0.000 0.913 53 V CB 1.834 33.771 31.823 0.190 0.000 1.005 53 V HN 1.104 nan 8.190 nan 0.000 0.428 54 G N 3.878 112.685 108.800 0.012 0.000 2.278 54 G HA2 0.064 4.024 3.960 0.001 0.000 0.265 54 G HA3 0.064 4.024 3.960 0.001 0.000 0.265 54 G C -0.786 174.146 174.900 0.053 0.000 1.329 54 G CA -0.019 45.094 45.100 0.023 0.000 1.017 54 G HN 1.159 nan 8.290 nan 0.000 0.472 55 N N -1.106 117.663 118.700 0.116 0.000 2.377 55 N HA 0.199 4.939 4.740 0.001 0.000 0.259 55 N C -0.256 175.434 175.510 0.300 0.000 1.332 55 N CA -0.547 52.603 53.050 0.168 0.000 0.877 55 N CB -0.202 38.364 38.487 0.132 0.000 1.299 55 N HN 0.667 nan 8.380 nan 0.000 0.501 56 Y N 1.236 121.611 120.300 0.126 0.000 2.805 56 Y HA 0.063 4.613 4.550 0.001 0.000 0.337 56 Y C -1.432 174.571 175.900 0.171 0.000 1.252 56 Y CA -1.547 56.660 58.100 0.179 0.000 1.515 56 Y CB 0.345 38.953 38.460 0.247 0.000 1.305 56 Y HN -0.010 nan 8.280 nan 0.000 0.600 57 P HA -0.086 nan 4.420 nan 0.000 0.262 57 P C -0.163 177.292 177.300 0.259 0.000 1.182 57 P CA 0.467 63.699 63.100 0.220 0.000 0.761 57 P CB 0.842 32.642 31.700 0.166 0.000 0.795 58 A N 4.643 127.568 122.820 0.176 0.000 1.940 58 A HA -0.211 4.110 4.320 0.001 0.000 0.219 58 A C 2.134 179.809 177.584 0.152 0.000 1.176 58 A CA 2.165 54.287 52.037 0.142 0.000 0.631 58 A CB -1.453 17.603 19.000 0.093 0.000 0.814 58 A HN 0.551 nan 8.150 nan 0.000 0.446 59 A N -1.353 121.568 122.820 0.167 0.000 1.933 59 A HA -0.173 4.148 4.320 0.001 0.000 0.218 59 A C 2.096 179.847 177.584 0.278 0.000 1.175 59 A CA 1.301 53.443 52.037 0.175 0.000 0.628 59 A CB -0.847 18.242 19.000 0.150 0.000 0.814 59 A HN 0.885 nan 8.150 nan 0.000 0.444 60 W N 0.723 122.104 121.300 0.135 0.000 2.378 60 W HA -0.167 4.493 4.660 0.000 0.000 0.313 60 W C 2.221 178.879 176.519 0.232 0.000 1.197 60 W CA 1.428 58.885 57.345 0.185 0.000 1.304 60 W CB -0.256 29.269 29.460 0.108 0.000 1.148 60 W HN 0.237 nan 8.180 nan 0.000 0.494 61 R N 0.698 121.245 120.500 0.080 0.000 2.113 61 R HA -0.226 4.114 4.340 0.001 0.000 0.244 61 R C 1.935 178.204 176.300 -0.052 0.000 1.142 61 R CA 2.286 58.355 56.100 -0.052 0.000 0.953 61 R CB -1.002 29.330 30.300 0.052 0.000 0.860 61 R HN 0.438 nan 8.270 nan 0.000 0.438 62 E N -0.849 119.363 120.200 0.019 0.000 2.031 62 E HA -0.203 4.148 4.350 0.001 0.000 0.193 62 E C 2.066 178.671 176.600 0.010 0.000 0.994 62 E CA 1.101 57.514 56.400 0.022 0.000 0.800 62 E CB -0.336 29.392 29.700 0.047 0.000 0.752 62 E HN 0.549 nan 8.360 nan 0.000 0.447 63 H N -0.577 118.427 119.070 -0.109 0.000 2.319 63 H HA -0.215 4.341 4.556 0.001 0.000 0.299 63 H C 2.153 177.231 175.328 -0.416 0.000 1.092 63 H CA 1.574 57.503 56.048 -0.198 0.000 1.302 63 H CB -0.098 29.621 29.762 -0.072 0.000 1.373 63 H HN 0.232 nan 8.280 nan 0.000 0.497 64 Y N 1.726 121.577 120.300 -0.748 0.000 2.081 64 Y HA -0.305 4.245 4.550 0.001 0.000 0.280 64 Y C 2.227 177.852 175.900 -0.458 0.000 1.163 64 Y CA 2.177 59.819 58.100 -0.762 0.000 1.135 64 Y CB -0.248 37.765 38.460 -0.745 0.000 0.970 64 Y HN 0.332 nan 8.280 nan 0.000 0.498 65 D N -0.575 119.815 120.400 -0.016 0.000 2.117 65 D HA -0.140 4.500 4.640 0.001 0.000 0.198 65 D C 2.287 178.523 176.300 -0.105 0.000 0.982 65 D CA 0.962 54.961 54.000 -0.002 0.000 0.828 65 D CB -0.264 40.552 40.800 0.026 0.000 0.967 65 D HN 0.262 nan 8.370 nan 0.000 0.464 66 R N 0.609 121.033 120.500 -0.126 0.000 2.073 66 R HA -0.005 4.335 4.340 0.001 0.000 0.234 66 R C 1.949 178.142 176.300 -0.178 0.000 1.134 66 R CA 1.161 57.196 56.100 -0.108 0.000 0.952 66 R CB -0.561 29.708 30.300 -0.051 0.000 0.850 66 R HN 0.127 nan 8.270 nan 0.000 0.433 67 A N -0.366 122.232 122.820 -0.370 0.000 2.208 67 A HA 0.194 4.514 4.320 0.001 0.000 0.209 67 A C 1.167 178.512 177.584 -0.398 0.000 1.161 67 A CA 0.864 52.614 52.037 -0.478 0.000 0.782 67 A CB -0.097 18.294 19.000 -1.014 0.000 0.816 67 A HN 0.455 nan 8.150 nan 0.000 0.477 68 G N -1.641 106.959 108.800 -0.334 0.000 2.246 68 G HA2 -0.307 3.653 3.960 0.001 0.000 0.273 68 G HA3 -0.307 3.653 3.960 0.001 0.000 0.273 68 G C 0.399 175.169 174.900 -0.216 0.000 1.055 68 G CA 0.461 45.448 45.100 -0.189 0.000 0.851 68 G HN 0.377 nan 8.290 nan 0.000 0.500 69 Y N -0.402 119.540 120.300 -0.596 0.000 2.403 69 Y HA 0.076 4.627 4.550 0.001 0.000 0.291 69 Y C 2.964 178.303 175.900 -0.935 0.000 1.143 69 Y CA 0.918 58.490 58.100 -0.880 0.000 1.257 69 Y CB -0.844 36.875 38.460 -1.236 0.000 0.984 69 Y HN 0.544 nan 8.280 nan 0.000 0.550 70 A N 0.352 122.853 122.820 -0.532 0.000 1.986 70 A HA -0.246 4.074 4.320 0.001 0.000 0.220 70 A C 2.286 179.669 177.584 -0.335 0.000 1.171 70 A CA 1.803 53.679 52.037 -0.268 0.000 0.640 70 A CB -0.513 18.444 19.000 -0.072 0.000 0.811 70 A HN 0.445 nan 8.150 nan 0.000 0.451 71 R N -1.419 118.959 120.500 -0.204 0.000 2.297 71 R HA 0.169 4.509 4.340 0.001 0.000 0.197 71 R C 1.206 177.406 176.300 -0.166 0.000 0.943 71 R CA 0.714 56.740 56.100 -0.123 0.000 1.038 71 R CB 0.146 30.442 30.300 -0.006 0.000 0.957 71 R HN 0.409 nan 8.270 nan 0.000 0.484 72 V N -0.165 119.585 119.914 -0.273 0.000 3.307 72 V HA -0.027 4.093 4.120 0.001 0.000 0.244 72 V C 0.413 176.216 176.094 -0.484 0.000 1.196 72 V CA 0.075 62.192 62.300 -0.305 0.000 1.132 72 V CB 0.199 31.866 31.823 -0.260 0.000 0.875 72 V HN 0.148 nan 8.190 nan 0.000 0.468 73 D N 2.608 122.538 120.400 -0.783 0.000 2.479 73 D HA -0.008 4.632 4.640 0.001 0.000 0.257 73 D C -1.289 174.792 176.300 -0.366 0.000 1.230 73 D CA -1.457 52.023 54.000 -0.867 0.000 0.912 73 D CB 1.623 42.008 40.800 -0.693 0.000 1.130 73 D HN 0.179 nan 8.370 nan 0.000 0.515 74 P HA -0.139 nan 4.420 nan 0.000 0.223 74 P C 1.223 178.449 177.300 -0.123 0.000 1.151 74 P CA 1.068 64.053 63.100 -0.192 0.000 0.787 74 P CB -0.128 31.409 31.700 -0.272 0.000 0.788 75 T N -2.911 111.576 114.554 -0.113 0.000 2.867 75 T HA -0.063 4.287 4.350 0.001 0.000 0.268 75 T C 1.892 176.600 174.700 0.013 0.000 1.057 75 T CA 0.986 63.080 62.100 -0.010 0.000 1.136 75 T CB -1.326 67.567 68.868 0.042 0.000 0.874 75 T HN -0.105 nan 8.240 nan 0.000 0.466 76 V N 1.351 121.217 119.914 -0.080 0.000 2.302 76 V HA -0.101 4.020 4.120 0.001 0.000 0.243 76 V C 3.040 179.053 176.094 -0.136 0.000 1.036 76 V CA 1.768 63.972 62.300 -0.160 0.000 1.020 76 V CB -0.983 30.635 31.823 -0.342 0.000 0.657 76 V HN 0.620 nan 8.190 nan 0.000 0.453 77 S N -0.443 115.181 115.700 -0.127 0.000 2.372 77 S HA -0.384 4.086 4.470 0.001 0.000 0.227 77 S C 2.091 176.684 174.600 -0.011 0.000 1.044 77 S CA 2.660 60.821 58.200 -0.065 0.000 1.050 77 S CB -0.508 62.657 63.200 -0.058 0.000 0.901 77 S HN 0.819 nan 8.310 nan 0.000 0.447 78 H N 0.126 119.159 119.070 -0.062 0.000 2.319 78 H HA -0.087 4.470 4.556 0.001 0.000 0.297 78 H C 2.352 177.682 175.328 0.004 0.000 1.097 78 H CA 2.258 58.288 56.048 -0.030 0.000 1.285 78 H CB -0.954 28.786 29.762 -0.036 0.000 1.368 78 H HN 0.505 nan 8.280 nan 0.000 0.495 79 C N 0.201 119.496 119.300 -0.009 0.000 2.413 79 C HA -0.164 4.296 4.460 0.001 0.000 0.277 79 C C 2.875 177.908 174.990 0.072 0.000 1.265 79 C CA 1.743 60.754 59.018 -0.011 0.000 1.752 79 C CB -1.340 26.380 27.740 -0.034 0.000 1.998 79 C HN 0.898 nan 8.230 nan 0.000 0.489 80 T N -1.809 112.766 114.554 0.035 0.000 3.072 80 T HA -0.098 4.253 4.350 0.001 0.000 0.266 80 T C 1.327 176.026 174.700 -0.001 0.000 1.127 80 T CA 1.231 63.380 62.100 0.083 0.000 1.107 80 T CB -0.283 68.624 68.868 0.065 0.000 0.910 80 T HN 0.715 nan 8.240 nan 0.000 0.513 81 Q N -0.220 119.524 119.800 -0.093 0.000 2.245 81 Q HA 0.410 4.750 4.340 0.001 0.000 0.236 81 Q C 0.315 176.192 176.000 -0.204 0.000 0.842 81 Q CA -0.203 55.516 55.803 -0.140 0.000 0.945 81 Q CB 1.057 29.723 28.738 -0.120 0.000 1.122 81 Q HN 0.418 nan 8.270 nan 0.000 0.506 82 S N -0.507 115.035 115.700 -0.264 0.000 2.579 82 S HA 0.308 4.778 4.470 0.001 0.000 0.272 82 S C 0.028 174.582 174.600 -0.077 0.000 1.141 82 S CA -0.684 57.371 58.200 -0.242 0.000 0.843 82 S CB 1.869 64.798 63.200 -0.451 0.000 1.122 82 S HN 0.062 nan 8.310 nan 0.000 0.468 83 V N 1.729 121.640 119.914 -0.005 0.000 3.647 83 V HA 0.532 4.652 4.120 0.001 0.000 0.279 83 V C 0.007 176.147 176.094 0.077 0.000 1.314 83 V CA 0.150 62.514 62.300 0.108 0.000 1.125 83 V CB -0.840 31.054 31.823 0.119 0.000 0.907 83 V HN 0.559 nan 8.190 nan 0.000 0.434 84 L N 2.052 123.330 121.223 0.091 0.000 2.334 84 L HA 0.571 4.912 4.340 0.001 0.000 0.275 84 L C -2.230 174.650 176.870 0.017 0.000 1.036 84 L CA -2.157 52.736 54.840 0.087 0.000 0.807 84 L CB 1.822 44.017 42.059 0.227 0.000 1.231 84 L HN -0.005 nan 8.230 nan 0.000 0.438 85 P HA 0.076 nan 4.420 nan 0.000 0.269 85 P C -0.836 176.206 177.300 -0.430 0.000 1.209 85 P CA 0.088 62.900 63.100 -0.481 0.000 0.776 85 P CB 1.249 32.447 31.700 -0.837 0.000 0.876 86 I N 2.654 122.915 120.570 -0.516 0.000 2.362 86 I HA 0.353 4.524 4.170 0.001 0.000 0.289 86 I C -0.731 175.171 176.117 -0.357 0.000 0.994 86 I CA -1.187 59.809 61.300 -0.506 0.000 1.158 86 I CB 0.410 37.984 38.000 -0.711 0.000 1.315 86 I HN 0.060 nan 8.210 nan 0.000 0.451 87 F N 6.380 126.325 119.950 -0.008 0.000 2.384 87 F HA 0.273 4.800 4.527 0.000 0.000 0.338 87 F C -0.402 175.546 175.800 0.246 0.000 1.103 87 F CA -0.235 57.797 58.000 0.054 0.000 1.157 87 F CB 0.633 39.653 39.000 0.032 0.000 1.167 87 F HN 0.393 nan 8.300 nan 0.000 0.529 88 W N 3.826 125.268 121.300 0.237 0.000 2.497 88 W HA 0.298 4.958 4.660 0.000 0.000 0.354 88 W C -0.077 176.604 176.519 0.270 0.000 1.111 88 W CA -1.167 56.315 57.345 0.228 0.000 1.510 88 W CB -0.867 28.779 29.460 0.310 0.000 1.466 88 W HN 0.511 nan 8.180 nan 0.000 0.409 89 E N 2.640 123.057 120.200 0.362 0.000 2.336 89 E HA 0.464 4.814 4.350 0.001 0.000 0.267 89 E C -2.238 174.462 176.600 0.165 0.000 0.906 89 E CA -2.219 54.335 56.400 0.258 0.000 0.781 89 E CB 2.036 31.842 29.700 0.177 0.000 1.261 89 E HN -0.196 nan 8.360 nan 0.000 0.436 90 P HA -0.286 nan 4.420 nan 0.000 0.217 90 P C 1.491 178.822 177.300 0.052 0.000 1.151 90 P CA 2.211 65.312 63.100 0.002 0.000 0.849 90 P CB 0.014 31.685 31.700 -0.049 0.000 0.787 91 S N 0.005 115.724 115.700 0.031 0.000 2.419 91 S HA -0.199 4.272 4.470 0.001 0.000 0.235 91 S C 1.909 176.479 174.600 -0.049 0.000 1.019 91 S CA 1.467 59.673 58.200 0.010 0.000 0.982 91 S CB -1.741 61.470 63.200 0.018 0.000 0.789 91 S HN 0.373 nan 8.310 nan 0.000 0.490 92 I N -2.372 118.116 120.570 -0.136 0.000 2.928 92 I HA 0.188 4.359 4.170 0.001 0.000 0.266 92 I C -0.078 175.787 176.117 -0.420 0.000 1.234 92 I CA 0.130 61.255 61.300 -0.292 0.000 1.483 92 I CB -0.418 37.350 38.000 -0.387 0.000 1.097 92 I HN 0.103 nan 8.210 nan 0.000 0.455 93 Y N 2.448 122.677 120.300 -0.119 0.000 2.804 93 Y HA 0.370 4.920 4.550 0.001 0.000 0.330 93 Y C 1.205 176.846 175.900 -0.432 0.000 1.092 93 Y CA -0.488 57.474 58.100 -0.230 0.000 1.315 93 Y CB 0.596 38.931 38.460 -0.208 0.000 1.188 93 Y HN 0.151 nan 8.280 nan 0.000 0.512 94 Q N 0.652 120.314 119.800 -0.231 0.000 2.274 94 Q HA 0.015 4.356 4.340 0.001 0.000 0.198 94 Q C 1.042 176.921 176.000 -0.201 0.000 0.955 94 Q CA 0.758 56.462 55.803 -0.165 0.000 0.859 94 Q CB 0.170 28.868 28.738 -0.066 0.000 0.956 94 Q HN 0.655 nan 8.270 nan 0.000 0.516 95 T N -1.576 112.874 114.554 -0.172 0.000 2.828 95 T HA 0.157 4.507 4.350 0.001 0.000 0.290 95 T C 0.862 175.562 174.700 0.000 0.000 1.019 95 T CA -0.588 61.482 62.100 -0.049 0.000 1.031 95 T CB 1.663 70.516 68.868 -0.025 0.000 1.001 95 T HN 0.117 nan 8.240 nan 0.000 0.531 96 R N 0.538 121.122 120.500 0.141 0.000 2.091 96 R HA -0.091 4.250 4.340 0.001 0.000 0.238 96 R C 2.298 178.692 176.300 0.156 0.000 1.136 96 R CA 1.573 57.804 56.100 0.219 0.000 0.959 96 R CB -0.233 30.147 30.300 0.134 0.000 0.856 96 R HN 0.716 nan 8.270 nan 0.000 0.437 97 K N -0.113 120.337 120.400 0.084 0.000 2.148 97 K HA -0.141 4.180 4.320 0.001 0.000 0.204 97 K C 2.239 178.883 176.600 0.073 0.000 1.050 97 K CA 1.371 57.700 56.287 0.070 0.000 0.942 97 K CB 0.028 32.551 32.500 0.037 0.000 0.724 97 K HN 0.318 nan 8.250 nan 0.000 0.446 98 Q N -0.380 119.443 119.800 0.038 0.000 2.079 98 Q HA -0.132 4.208 4.340 0.001 0.000 0.200 98 Q C 1.961 178.056 176.000 0.159 0.000 0.974 98 Q CA 1.037 56.905 55.803 0.108 0.000 0.840 98 Q CB -0.014 28.748 28.738 0.039 0.000 0.898 98 Q HN 0.436 nan 8.270 nan 0.000 0.430 99 H N 0.885 120.049 119.070 0.156 0.000 2.319 99 H HA -0.128 4.428 4.556 0.001 0.000 0.299 99 H C 1.872 177.241 175.328 0.069 0.000 1.092 99 H CA 1.409 57.513 56.048 0.093 0.000 1.302 99 H CB 0.015 29.814 29.762 0.062 0.000 1.373 99 H HN 0.394 nan 8.280 nan 0.000 0.497 100 E N -0.035 120.276 120.200 0.184 0.000 2.058 100 E HA -0.181 4.170 4.350 0.001 0.000 0.194 100 E C 2.093 178.699 176.600 0.011 0.000 0.997 100 E CA 1.031 57.488 56.400 0.095 0.000 0.801 100 E CB -0.295 29.465 29.700 0.101 0.000 0.746 100 E HN 0.291 nan 8.360 nan 0.000 0.450 101 F N 0.970 120.825 119.950 -0.159 0.000 2.126 101 F HA -0.239 4.289 4.527 0.001 0.000 0.299 101 F C 2.046 177.683 175.800 -0.271 0.000 1.096 101 F CA 1.339 59.138 58.000 -0.335 0.000 1.255 101 F CB -0.400 38.379 39.000 -0.367 0.000 0.997 101 F HN -0.004 nan 8.300 nan 0.000 0.479 102 F N 1.619 121.215 119.950 -0.590 0.000 2.126 102 F HA -0.185 4.342 4.527 0.001 0.000 0.299 102 F C 2.228 177.646 175.800 -0.636 0.000 1.096 102 F CA 2.262 59.703 58.000 -0.932 0.000 1.255 102 F CB -0.736 37.586 39.000 -1.130 0.000 0.997 102 F HN 0.106 nan 8.300 nan 0.000 0.479 103 E N -0.141 119.781 120.200 -0.463 0.000 2.077 103 E HA -0.205 4.145 4.350 0.001 0.000 0.193 103 E C 2.145 178.461 176.600 -0.474 0.000 0.989 103 E CA 1.345 57.484 56.400 -0.434 0.000 0.800 103 E CB -0.232 29.382 29.700 -0.142 0.000 0.746 103 E HN 0.502 nan 8.360 nan 0.000 0.452 104 E N 0.560 120.524 120.200 -0.393 0.000 2.047 104 E HA -0.167 4.184 4.350 0.001 0.000 0.191 104 E C 2.136 178.318 176.600 -0.698 0.000 0.987 104 E CA 1.011 57.253 56.400 -0.264 0.000 0.799 104 E CB -0.231 29.526 29.700 0.094 0.000 0.752 104 E HN 0.224 nan 8.360 nan 0.000 0.449 105 A N 1.262 123.424 122.820 -1.095 0.000 1.902 105 A HA -0.164 4.157 4.320 0.001 0.000 0.217 105 A C 2.516 179.431 177.584 -1.115 0.000 1.181 105 A CA 1.837 52.994 52.037 -1.468 0.000 0.623 105 A CB -0.595 17.640 19.000 -1.276 0.000 0.818 105 A HN 0.168 nan 8.150 nan 0.000 0.443 106 S N -0.136 114.937 115.700 -1.044 0.000 2.383 106 S HA -0.119 4.351 4.470 0.001 0.000 0.229 106 S C 2.249 176.498 174.600 -0.585 0.000 1.030 106 S CA 1.267 58.956 58.200 -0.853 0.000 1.002 106 S CB -0.478 62.105 63.200 -1.028 0.000 0.829 106 S HN 0.821 nan 8.310 nan 0.000 0.467 107 A N 1.132 123.635 122.820 -0.528 0.000 1.972 107 A HA 0.142 4.462 4.320 0.001 0.000 0.219 107 A C 2.138 179.513 177.584 -0.348 0.000 1.169 107 A CA 1.532 53.360 52.037 -0.348 0.000 0.635 107 A CB -0.720 18.136 19.000 -0.239 0.000 0.810 107 A HN 0.523 nan 8.150 nan 0.000 0.446 108 A N -1.786 120.705 122.820 -0.549 0.000 2.235 108 A HA 0.405 4.725 4.320 0.001 0.000 0.208 108 A C 1.767 179.087 177.584 -0.440 0.000 1.172 108 A CA 1.176 52.891 52.037 -0.537 0.000 0.786 108 A CB -0.976 17.400 19.000 -1.040 0.000 0.804 108 A HN 1.874 nan 8.150 nan 0.000 0.479 109 G N -1.322 107.241 108.800 -0.396 0.000 2.143 109 G HA2 -0.214 3.747 3.960 0.001 0.000 0.249 109 G HA3 -0.214 3.747 3.960 0.001 0.000 0.249 109 G C 0.198 174.947 174.900 -0.252 0.000 0.981 109 G CA 0.309 45.247 45.100 -0.271 0.000 0.665 109 G HN 0.535 nan 8.290 nan 0.000 0.528 110 L N 1.305 122.295 121.223 -0.388 0.000 2.783 110 L HA 0.341 4.681 4.340 0.001 0.000 0.235 110 L C 1.743 178.570 176.870 -0.073 0.000 1.260 110 L CA -0.635 54.096 54.840 -0.183 0.000 1.184 110 L CB 0.698 42.492 42.059 -0.442 0.000 1.472 110 L HN 0.079 nan 8.230 nan 0.000 0.426 111 V N -0.992 118.865 119.914 -0.095 0.000 2.426 111 V HA -0.036 4.084 4.120 0.001 0.000 0.242 111 V C 0.373 176.509 176.094 0.070 0.000 1.036 111 V CA 0.832 63.015 62.300 -0.195 0.000 1.044 111 V CB -0.277 31.183 31.823 -0.605 0.000 0.688 111 V HN 0.346 nan 8.190 nan 0.000 0.462 112 Y N -0.400 120.133 120.300 0.387 0.000 2.352 112 Y HA 0.733 5.283 4.550 0.001 0.000 0.339 112 Y C 0.572 176.516 175.900 0.075 0.000 0.992 112 Y CA 0.036 58.317 58.100 0.301 0.000 1.100 112 Y CB 1.911 40.481 38.460 0.184 0.000 1.192 112 Y HN 0.218 nan 8.280 nan 0.000 0.458 113 G N 1.850 110.580 108.800 -0.117 0.000 2.323 113 G HA2 0.459 4.420 3.960 0.001 0.000 0.291 113 G HA3 0.459 4.420 3.960 0.001 0.000 0.291 113 G C -2.162 172.011 174.900 -1.212 0.000 1.278 113 G CA -0.796 43.752 45.100 -0.920 0.000 0.860 113 G HN 0.809 nan 8.290 nan 0.000 0.504 114 L N -2.869 117.586 121.223 -1.281 0.000 2.469 114 L HA 0.996 5.336 4.340 0.001 0.000 0.256 114 L C -0.544 176.079 176.870 -0.411 0.000 1.006 114 L CA -0.892 53.456 54.840 -0.821 0.000 0.832 114 L CB 1.810 43.480 42.059 -0.648 0.000 1.421 114 L HN 0.670 nan 8.230 nan 0.000 0.410 118 L N 2.108 123.098 121.223 -0.389 0.000 2.356 118 L HA 0.586 4.926 4.340 0.001 0.000 0.277 118 L C -0.688 175.820 176.870 -0.604 0.000 0.996 118 L CA -0.676 53.968 54.840 -0.326 0.000 0.822 118 L CB 1.582 43.500 42.059 -0.235 0.000 1.256 118 L HN 0.438 nan 8.230 nan 0.000 0.413 119 H N 2.599 121.666 119.070 -0.005 0.000 3.092 119 H HA 0.303 4.859 4.556 0.001 0.000 0.308 119 H C 0.067 175.404 175.328 0.015 0.000 1.047 119 H CA -0.451 55.598 56.048 0.001 0.000 1.466 119 H CB 1.987 31.744 29.762 -0.008 0.000 1.597 119 H HN 0.796 nan 8.280 nan 0.000 0.512 120 G N 0.650 109.505 108.800 0.091 0.000 2.562 120 G HA2 0.328 4.289 3.960 0.001 0.000 0.275 120 G HA3 0.328 4.289 3.960 0.001 0.000 0.275 120 G C 0.957 175.895 174.900 0.063 0.000 1.196 120 G CA 0.052 45.197 45.100 0.076 0.000 0.908 120 G HN 0.622 nan 8.290 nan 0.000 0.524 121 A N 0.022 122.870 122.820 0.046 0.000 2.070 121 A HA -0.005 4.315 4.320 0.001 0.000 0.220 121 A C 2.024 179.620 177.584 0.021 0.000 1.159 121 A CA 0.935 52.990 52.037 0.030 0.000 0.656 121 A CB -0.072 18.941 19.000 0.022 0.000 0.800 121 A HN 0.375 nan 8.150 nan 0.000 0.453 122 R N -1.468 119.044 120.500 0.021 0.000 2.586 122 R HA 0.254 4.595 4.340 0.001 0.000 0.336 122 R C 1.014 177.306 176.300 -0.014 0.000 1.060 122 R CA 0.546 56.646 56.100 -0.001 0.000 1.079 122 R CB -0.325 29.973 30.300 -0.005 0.000 1.317 122 R HN 0.749 nan 8.270 nan 0.000 0.568 123 G N 1.336 110.141 108.800 0.009 0.000 2.179 123 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 123 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 123 G C -0.196 174.708 174.900 0.008 0.000 0.977 123 G CA 0.036 45.142 45.100 0.010 0.000 0.641 123 G HN 0.356 nan 8.290 nan 0.000 0.533 124 E N -0.423 119.785 120.200 0.012 0.000 2.452 124 E HA 0.443 4.793 4.350 0.001 0.000 0.261 124 E C 0.277 176.893 176.600 0.026 0.000 0.987 124 E CA -0.054 56.362 56.400 0.026 0.000 0.926 124 E CB 0.993 30.779 29.700 0.142 0.000 0.934 124 E HN 0.498 nan 8.360 nan 0.000 0.452 125 L N 2.335 123.564 121.223 0.009 0.000 2.322 125 L HA 0.774 5.114 4.340 0.001 0.000 0.281 125 L C -0.006 176.815 176.870 -0.082 0.000 1.014 125 L CA 0.107 54.918 54.840 -0.048 0.000 0.815 125 L CB 1.411 43.492 42.059 0.037 0.000 1.247 125 L HN 0.502 nan 8.230 nan 0.000 0.421 126 G N 2.881 111.546 108.800 -0.225 0.000 2.663 126 G HA2 0.854 4.814 3.960 0.001 0.000 0.299 126 G HA3 0.854 4.814 3.960 0.001 0.000 0.299 126 G C -2.124 172.608 174.900 -0.280 0.000 1.372 126 G CA -0.274 44.675 45.100 -0.252 0.000 0.781 126 G HN 0.995 nan 8.290 nan 0.000 0.491 127 A N -0.707 121.930 122.820 -0.305 0.000 2.459 127 A HA 0.676 4.996 4.320 0.001 0.000 0.296 127 A C -1.805 175.639 177.584 -0.234 0.000 1.039 127 A CA -0.505 51.405 52.037 -0.211 0.000 0.698 127 A CB 1.893 20.825 19.000 -0.113 0.000 1.261 127 A HN 1.600 nan 8.150 nan 0.000 0.405 128 L N 2.139 123.284 121.223 -0.130 0.000 2.295 128 L HA 0.689 5.029 4.340 0.001 0.000 0.281 128 L C -0.448 176.401 176.870 -0.035 0.000 1.018 128 L CA 0.224 55.048 54.840 -0.028 0.000 0.841 128 L CB 1.305 43.392 42.059 0.046 0.000 1.218 128 L HN 0.503 nan 8.230 nan 0.000 0.424 129 S N 5.552 121.265 115.700 0.022 0.000 2.489 129 S HA 0.796 5.266 4.470 0.001 0.000 0.291 129 S C -0.677 173.956 174.600 0.056 0.000 1.151 129 S CA -0.400 57.885 58.200 0.141 0.000 1.082 129 S CB 1.138 64.608 63.200 0.449 0.000 1.019 129 S HN 0.507 nan 8.310 nan 0.000 0.492 130 L N 2.284 123.415 121.223 -0.154 0.000 2.409 130 L HA 0.561 4.902 4.340 0.001 0.000 0.272 130 L C -0.103 176.597 176.870 -0.284 0.000 0.980 130 L CA -0.276 54.386 54.840 -0.297 0.000 0.826 130 L CB 2.098 43.587 42.059 -0.951 0.000 1.268 130 L HN 0.553 nan 8.230 nan 0.000 0.407 131 S N 2.138 117.886 115.700 0.080 0.000 2.472 131 S HA 0.728 5.198 4.470 0.001 0.000 0.303 131 S C -0.972 173.844 174.600 0.359 0.000 1.099 131 S CA -0.530 57.733 58.200 0.105 0.000 1.077 131 S CB 1.693 65.045 63.200 0.253 0.000 1.031 131 S HN 0.387 nan 8.310 nan 0.000 0.487 132 V N 4.554 124.668 119.914 0.334 0.000 2.581 132 V HA 0.554 4.674 4.120 0.001 0.000 0.303 132 V C -0.652 175.593 176.094 0.251 0.000 1.041 132 V CA -0.699 61.734 62.300 0.222 0.000 0.907 132 V CB 1.728 33.617 31.823 0.109 0.000 0.994 132 V HN 1.016 nan 8.190 nan 0.000 0.442 133 E N 4.913 125.213 120.200 0.167 0.000 2.229 133 E HA 0.669 5.019 4.350 0.001 0.000 0.283 133 E C -0.315 176.439 176.600 0.257 0.000 1.030 133 E CA -0.129 56.389 56.400 0.197 0.000 0.836 133 E CB 1.610 31.371 29.700 0.102 0.000 1.068 133 E HN 0.915 nan 8.360 nan 0.000 0.401 134 A N 2.785 125.794 122.820 0.315 0.000 2.594 134 A HA 0.365 4.686 4.320 0.001 0.000 0.291 134 A C -0.060 177.619 177.584 0.159 0.000 1.105 134 A CA -0.712 51.441 52.037 0.193 0.000 0.694 134 A CB 1.239 20.174 19.000 -0.108 0.000 1.291 134 A HN 0.552 nan 8.150 nan 0.000 0.410 135 E N 0.505 120.734 120.200 0.048 0.000 2.158 135 E HA 0.026 4.376 4.350 0.001 0.000 0.191 135 E C 0.483 177.110 176.600 0.044 0.000 0.982 135 E CA 1.779 58.210 56.400 0.053 0.000 0.823 135 E CB 0.070 29.778 29.700 0.013 0.000 0.766 135 E HN 0.736 nan 8.360 nan 0.000 0.468 136 N N -2.275 116.359 118.700 -0.109 0.000 3.277 136 N HA 0.111 4.852 4.740 0.001 0.000 0.278 136 N C 0.132 175.350 175.510 -0.486 0.000 1.544 136 N CA -0.662 52.315 53.050 -0.121 0.000 0.869 136 N CB 0.518 38.978 38.487 -0.044 0.000 1.584 136 N HN -0.158 nan 8.380 nan 0.000 0.564 137 R N -0.367 119.963 120.500 -0.284 0.000 2.091 137 R HA 0.016 4.356 4.340 0.001 0.000 0.238 137 R C 1.813 177.940 176.300 -0.288 0.000 1.136 137 R CA 2.196 58.123 56.100 -0.288 0.000 0.959 137 R CB -0.803 29.497 30.300 0.001 0.000 0.856 137 R HN 0.659 nan 8.270 nan 0.000 0.437 138 A N 0.682 123.371 122.820 -0.218 0.000 1.883 138 A HA -0.259 4.061 4.320 0.001 0.000 0.217 138 A C 2.086 179.477 177.584 -0.322 0.000 1.186 138 A CA 1.860 53.770 52.037 -0.212 0.000 0.624 138 A CB -0.705 18.201 19.000 -0.157 0.000 0.822 138 A HN 0.595 nan 8.150 nan 0.000 0.444 139 E N -0.467 119.482 120.200 -0.418 0.000 2.047 139 E HA -0.101 4.250 4.350 0.001 0.000 0.191 139 E C 2.276 178.346 176.600 -0.883 0.000 0.987 139 E CA 0.920 56.909 56.400 -0.686 0.000 0.799 139 E CB -0.261 29.068 29.700 -0.619 0.000 0.752 139 E HN 0.531 nan 8.360 nan 0.000 0.449 140 A N 1.487 123.932 122.820 -0.624 0.000 1.892 140 A HA -0.271 4.050 4.320 0.001 0.000 0.218 140 A C 1.907 179.376 177.584 -0.191 0.000 1.188 140 A CA 2.020 53.836 52.037 -0.369 0.000 0.631 140 A CB -0.773 17.895 19.000 -0.554 0.000 0.822 140 A HN 0.271 nan 8.150 nan 0.000 0.447 141 N N -0.413 118.155 118.700 -0.220 0.000 2.142 141 N HA -0.110 4.631 4.740 0.001 0.000 0.186 141 N C 1.827 177.270 175.510 -0.112 0.000 1.023 141 N CA 1.332 54.303 53.050 -0.131 0.000 0.852 141 N CB -0.468 37.926 38.487 -0.154 0.000 0.998 141 N HN 0.520 nan 8.380 nan 0.000 0.424 142 R N -0.101 120.278 120.500 -0.202 0.000 2.094 142 R HA -0.056 4.285 4.340 0.001 0.000 0.239 142 R C 0.962 177.262 176.300 0.000 0.000 1.137 142 R CA 0.690 56.699 56.100 -0.150 0.000 0.943 142 R CB -0.529 29.613 30.300 -0.264 0.000 0.850 142 R HN 0.223 nan 8.270 nan 0.000 0.433 146 S N 0.039 115.815 115.700 0.127 0.000 2.419 146 S HA -0.145 4.325 4.470 0.001 0.000 0.233 146 S C 1.677 176.358 174.600 0.135 0.000 1.016 146 S CA 1.424 59.692 58.200 0.113 0.000 0.974 146 S CB -0.316 62.946 63.200 0.104 0.000 0.786 146 S HN 0.551 nan 8.310 nan 0.000 0.492 147 V N -2.126 117.900 119.914 0.187 0.000 3.477 147 V HA 0.464 4.585 4.120 0.001 0.000 0.297 147 V C 1.625 177.878 176.094 0.265 0.000 1.433 147 V CA -0.026 62.406 62.300 0.220 0.000 1.052 147 V CB -0.208 31.774 31.823 0.265 0.000 0.895 147 V HN 0.302 nan 8.190 nan 0.000 0.438 148 L N 1.812 123.201 121.223 0.276 0.000 2.042 148 L HA 0.079 4.419 4.340 0.001 0.000 0.210 148 L C -0.083 177.006 176.870 0.364 0.000 1.076 148 L CA 2.649 57.690 54.840 0.335 0.000 0.749 148 L CB -1.429 40.860 42.059 0.384 0.000 0.893 148 L HN 0.282 nan 8.230 nan 0.000 0.432 149 P HA -0.109 nan 4.420 nan 0.000 0.215 149 P C 1.613 179.083 177.300 0.283 0.000 1.153 149 P CA 1.843 65.090 63.100 0.245 0.000 0.853 149 P CB -0.185 31.602 31.700 0.145 0.000 0.788 150 T N -0.011 114.705 114.554 0.270 0.000 2.684 150 T HA -0.111 4.239 4.350 0.001 0.000 0.267 150 T C 1.749 176.641 174.700 0.320 0.000 1.036 150 T CA 1.152 63.448 62.100 0.327 0.000 1.148 150 T CB -0.965 68.071 68.868 0.281 0.000 0.863 150 T HN 0.064 nan 8.240 nan 0.000 0.436 151 L N -0.920 120.458 121.223 0.259 0.000 2.083 151 L HA -0.001 4.339 4.340 0.001 0.000 0.209 151 L C 1.830 178.780 176.870 0.132 0.000 1.083 151 L CA 0.467 55.397 54.840 0.149 0.000 0.752 151 L CB -0.354 41.745 42.059 0.066 0.000 0.899 151 L HN 0.376 nan 8.230 nan 0.000 0.433 155 K N -0.142 120.238 120.400 -0.034 0.000 2.097 155 K HA -0.032 4.289 4.320 0.001 0.000 0.206 155 K C 1.317 177.952 176.600 0.057 0.000 1.049 155 K CA 2.235 58.534 56.287 0.020 0.000 0.933 155 K CB -0.711 31.752 32.500 -0.061 0.000 0.717 155 K HN 0.363 nan 8.250 nan 0.000 0.442 156 D N -0.168 120.234 120.400 0.004 0.000 2.149 156 D HA -0.075 4.565 4.640 0.001 0.000 0.201 156 D C 1.795 178.044 176.300 -0.085 0.000 0.972 156 D CA 1.000 54.978 54.000 -0.038 0.000 0.835 156 D CB -0.241 40.505 40.800 -0.090 0.000 0.966 156 D HN 0.268 nan 8.370 nan 0.000 0.476 157 Y N 1.490 121.738 120.300 -0.087 0.000 2.145 157 Y HA -0.169 4.382 4.550 0.001 0.000 0.286 157 Y C 2.549 178.481 175.900 0.053 0.000 1.145 157 Y CA 1.277 59.344 58.100 -0.056 0.000 1.148 157 Y CB -0.327 38.013 38.460 -0.199 0.000 0.981 157 Y HN -0.078 nan 8.280 nan 0.000 0.507 158 A N -0.158 122.787 122.820 0.209 0.000 1.908 158 A HA -0.215 4.105 4.320 0.001 0.000 0.218 158 A C 2.149 179.978 177.584 0.409 0.000 1.181 158 A CA 1.801 53.989 52.037 0.250 0.000 0.627 158 A CB -1.100 18.011 19.000 0.185 0.000 0.818 158 A HN 0.451 nan 8.150 nan 0.000 0.445 159 L N -0.521 120.944 121.223 0.403 0.000 2.017 159 L HA -0.180 4.161 4.340 0.001 0.000 0.208 159 L C 2.426 179.429 176.870 0.222 0.000 1.073 159 L CA 2.847 57.914 54.840 0.379 0.000 0.745 159 L CB -0.920 41.260 42.059 0.202 0.000 0.894 159 L HN 0.458 nan 8.230 nan 0.000 0.432 160 Q N -0.350 119.533 119.800 0.139 0.000 2.050 160 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 160 Q C 2.272 178.327 176.000 0.091 0.000 0.980 160 Q CA 2.343 58.196 55.803 0.083 0.000 0.840 160 Q CB -0.363 28.392 28.738 0.029 0.000 0.898 160 Q HN 0.760 nan 8.270 nan 0.000 0.424 161 S N -0.901 114.897 115.700 0.163 0.000 2.345 161 S HA -0.067 4.403 4.470 0.001 0.000 0.220 161 S C 2.113 176.673 174.600 -0.067 0.000 1.031 161 S CA 0.942 59.244 58.200 0.170 0.000 0.996 161 S CB -1.341 62.124 63.200 0.443 0.000 0.882 161 S HN 0.534 nan 8.310 nan 0.000 0.445 162 G N 1.832 110.573 108.800 -0.099 0.000 2.442 162 G HA2 -0.021 3.939 3.960 0.001 0.000 0.219 162 G HA3 -0.021 3.939 3.960 0.001 0.000 0.219 162 G C 1.629 176.219 174.900 -0.517 0.000 1.141 162 G CA 1.006 45.691 45.100 -0.692 0.000 0.763 162 G HN 0.725 nan 8.290 nan 0.000 0.554 163 A N 0.935 123.651 122.820 -0.174 0.000 1.883 163 A HA 0.083 4.403 4.320 0.001 0.000 0.217 163 A C 2.723 180.161 177.584 -0.242 0.000 1.186 163 A CA 2.277 54.232 52.037 -0.136 0.000 0.624 163 A CB -1.156 17.885 19.000 0.069 0.000 0.822 163 A HN 0.557 nan 8.150 nan 0.000 0.444 164 G N -0.288 108.388 108.800 -0.206 0.000 2.433 164 G HA2 -0.153 3.808 3.960 0.001 0.000 0.216 164 G HA3 -0.153 3.808 3.960 0.001 0.000 0.216 164 G C 1.495 176.188 174.900 -0.345 0.000 1.186 164 G CA 1.196 46.178 45.100 -0.197 0.000 0.779 164 G HN 0.524 nan 8.290 nan 0.000 0.543 165 L N 1.487 122.399 121.223 -0.518 0.000 2.043 165 L HA 0.014 4.354 4.340 0.001 0.000 0.212 165 L C 3.037 179.419 176.870 -0.812 0.000 1.075 165 L CA 2.379 56.840 54.840 -0.633 0.000 0.752 165 L CB -0.757 40.745 42.059 -0.929 0.000 0.891 165 L HN 0.253 nan 8.230 nan 0.000 0.432 166 A N -1.307 120.729 122.820 -1.307 0.000 1.873 166 A HA -0.122 4.199 4.320 0.001 0.000 0.215 166 A C 1.888 178.834 177.584 -1.063 0.000 1.186 166 A CA 2.054 52.971 52.037 -1.866 0.000 0.616 166 A CB -0.777 16.679 19.000 -2.573 0.000 0.823 166 A HN 0.529 nan 8.150 nan 0.000 0.442 167 F N -0.092 119.664 119.950 -0.323 0.000 2.706 167 F HA 0.186 4.713 4.527 0.001 0.000 0.313 167 F C 1.095 176.818 175.800 -0.129 0.000 1.096 167 F CA -0.184 57.709 58.000 -0.178 0.000 1.219 167 F CB 0.287 39.202 39.000 -0.142 0.000 1.051 167 F HN 0.316 nan 8.300 nan 0.000 0.568 168 E N 0.000 120.182 120.200 -0.031 0.000 2.725 168 E HA 0.000 4.350 4.350 0.001 0.000 0.291 168 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 168 E CB 0.000 29.667 29.700 -0.056 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440