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 3std_1_A DATA FIRST_RESID 2 DATA SEQUENCE GXXXXXXXEI TFSDYLGLMT CVYEWADSYD SKDWDRLRKV IAPTLRIDYR DATA SEQUENCE SFLDKLWEAM PAEEFVGMVS SKQVLGDPTL RTQHFIGGTR WEKVSEDEVI DATA SEQUENCE GYHQLRVPHQ RYKDTTMKEV TMKGHAHSAN LHWYKKIDGV WKFAGLKPDI DATA SEQUENCE RWGEFDFDRI FEDGRETFG 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 174.931 174.900 0.051 0.000 0.946 2 G CA 0.000 45.129 45.100 0.048 0.000 0.502 11 I N -1.179 119.383 120.570 -0.013 0.000 3.004 11 I HA 0.412 4.579 4.170 -0.005 0.000 0.287 11 I C 0.559 176.656 176.117 -0.034 0.000 1.144 11 I CA -0.264 60.998 61.300 -0.063 0.000 1.353 11 I CB 0.583 38.431 38.000 -0.252 0.000 1.417 11 I HN 0.536 nan 8.210 nan 0.000 0.602 12 T N 0.405 114.951 114.554 -0.014 0.000 2.936 12 T HA 0.306 4.653 4.350 -0.005 0.000 0.282 12 T C 0.475 175.202 174.700 0.045 0.000 1.003 12 T CA -0.451 61.671 62.100 0.037 0.000 1.005 12 T CB 1.285 70.193 68.868 0.067 0.000 1.097 12 T HN 0.651 nan 8.240 nan 0.000 0.532 13 F N 0.984 120.910 119.950 -0.040 0.000 2.234 13 F HA 0.025 4.549 4.527 -0.005 0.000 0.299 13 F C 2.540 178.358 175.800 0.030 0.000 1.087 13 F CA 1.410 59.395 58.000 -0.024 0.000 1.340 13 F CB -0.805 38.172 39.000 -0.038 0.000 1.031 13 F HN 0.592 nan 8.300 nan 0.000 0.500 14 S N 0.230 115.910 115.700 -0.033 0.000 2.368 14 S HA -0.203 4.263 4.470 -0.005 0.000 0.225 14 S C 1.630 176.159 174.600 -0.118 0.000 1.030 14 S CA 1.493 59.638 58.200 -0.091 0.000 0.999 14 S CB -0.436 62.781 63.200 0.028 0.000 0.844 14 S HN 0.438 nan 8.310 nan 0.000 0.459 15 D N 0.163 120.525 120.400 -0.064 0.000 2.104 15 D HA -0.119 4.518 4.640 -0.005 0.000 0.194 15 D C 1.638 177.629 176.300 -0.515 0.000 0.994 15 D CA 1.077 54.993 54.000 -0.141 0.000 0.830 15 D CB -0.492 40.197 40.800 -0.184 0.000 0.959 15 D HN 0.501 nan 8.370 nan 0.000 0.452 16 Y N 1.515 121.433 120.300 -0.637 0.000 2.114 16 Y HA -0.215 4.332 4.550 -0.005 0.000 0.282 16 Y C 2.232 177.764 175.900 -0.612 0.000 1.165 16 Y CA 1.428 59.072 58.100 -0.760 0.000 1.148 16 Y CB -0.432 37.683 38.460 -0.576 0.000 0.972 16 Y HN -0.069 nan 8.280 nan 0.000 0.504 17 L N -0.563 120.299 121.223 -0.601 0.000 2.046 17 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 17 L C 2.725 179.375 176.870 -0.368 0.000 1.077 17 L CA 1.398 55.935 54.840 -0.505 0.000 0.747 17 L CB -1.230 40.579 42.059 -0.418 0.000 0.896 17 L HN 0.434 nan 8.230 nan 0.000 0.432 18 G N -0.176 108.464 108.800 -0.266 0.000 2.408 18 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.217 18 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.217 18 G C 1.637 176.420 174.900 -0.195 0.000 1.150 18 G CA 0.354 45.398 45.100 -0.094 0.000 0.776 18 G HN 0.209 nan 8.290 nan 0.000 0.542 19 L N 0.003 120.911 121.223 -0.525 0.000 2.093 19 L HA -0.029 4.308 4.340 -0.005 0.000 0.208 19 L C 2.993 179.613 176.870 -0.418 0.000 1.085 19 L CA 0.632 55.052 54.840 -0.700 0.000 0.755 19 L CB -0.271 41.019 42.059 -1.281 0.000 0.904 19 L HN 0.120 nan 8.230 nan 0.000 0.435 20 M N -0.938 118.386 119.600 -0.460 0.000 2.175 20 M HA -0.124 4.353 4.480 -0.005 0.000 0.264 20 M C 2.353 178.607 176.300 -0.076 0.000 1.063 20 M CA 1.633 56.776 55.300 -0.260 0.000 1.119 20 M CB -1.387 30.937 32.600 -0.461 0.000 1.377 20 M HN 0.183 nan 8.290 nan 0.000 0.415 21 T N -0.001 114.493 114.554 -0.100 0.000 2.746 21 T HA -0.164 4.183 4.350 -0.005 0.000 0.267 21 T C 2.034 176.808 174.700 0.124 0.000 1.039 21 T CA 1.403 63.505 62.100 0.005 0.000 1.142 21 T CB -0.477 68.380 68.868 -0.019 0.000 0.866 21 T HN 0.462 nan 8.240 nan 0.000 0.444 22 C N 0.659 120.031 119.300 0.120 0.000 2.418 22 C HA -0.041 4.416 4.460 -0.005 0.000 0.280 22 C C 2.794 177.997 174.990 0.354 0.000 1.223 22 C CA 0.941 60.117 59.018 0.263 0.000 1.736 22 C CB -1.214 26.715 27.740 0.315 0.000 2.056 22 C HN 0.389 nan 8.230 nan 0.000 0.459 23 V N -0.354 119.762 119.914 0.337 0.000 2.490 23 V HA -0.181 3.936 4.120 -0.005 0.000 0.250 23 V C 1.989 178.261 176.094 0.296 0.000 1.061 23 V CA 2.438 64.955 62.300 0.361 0.000 1.064 23 V CB -0.874 31.050 31.823 0.168 0.000 0.670 23 V HN 0.750 nan 8.190 nan 0.000 0.461 24 Y N 1.015 121.377 120.300 0.103 0.000 2.163 24 Y HA -0.159 4.388 4.550 -0.005 0.000 0.288 24 Y C 2.556 178.478 175.900 0.036 0.000 1.136 24 Y CA 2.241 60.370 58.100 0.048 0.000 1.147 24 Y CB -0.144 38.318 38.460 0.003 0.000 0.987 24 Y HN 0.281 nan 8.280 nan 0.000 0.509 25 E N -0.472 119.872 120.200 0.240 0.000 2.110 25 E HA -0.255 4.091 4.350 -0.005 0.000 0.193 25 E C 1.884 178.463 176.600 -0.035 0.000 0.988 25 E CA 1.355 57.824 56.400 0.114 0.000 0.804 25 E CB -0.944 28.854 29.700 0.164 0.000 0.745 25 E HN 0.766 nan 8.360 nan 0.000 0.458 26 W N 1.800 122.974 121.300 -0.210 0.000 2.354 26 W HA -0.198 4.459 4.660 -0.006 0.000 0.315 26 W C 2.391 178.532 176.519 -0.629 0.000 1.206 26 W CA 2.563 59.624 57.345 -0.474 0.000 1.290 26 W CB -0.510 28.544 29.460 -0.677 0.000 1.152 26 W HN 0.024 nan 8.180 nan 0.000 0.489 27 A N -0.069 122.402 122.820 -0.581 0.000 1.877 27 A HA -0.229 4.088 4.320 -0.005 0.000 0.216 27 A C 1.734 178.960 177.584 -0.597 0.000 1.186 27 A CA 2.228 53.766 52.037 -0.833 0.000 0.620 27 A CB -1.296 17.535 19.000 -0.282 0.000 0.822 27 A HN 0.383 nan 8.150 nan 0.000 0.443 28 D N -0.519 119.573 120.400 -0.513 0.000 2.224 28 D HA -0.103 4.534 4.640 -0.005 0.000 0.205 28 D C 2.314 178.422 176.300 -0.320 0.000 0.965 28 D CA 1.465 55.213 54.000 -0.420 0.000 0.852 28 D CB 0.040 40.512 40.800 -0.547 0.000 0.947 28 D HN 0.513 nan 8.370 nan 0.000 0.494 29 S N -0.999 114.504 115.700 -0.327 0.000 2.387 29 S HA -0.172 4.295 4.470 -0.005 0.000 0.226 29 S C 1.962 176.321 174.600 -0.402 0.000 1.026 29 S CA 0.435 58.446 58.200 -0.315 0.000 0.972 29 S CB -0.697 62.382 63.200 -0.202 0.000 0.814 29 S HN 0.187 nan 8.310 nan 0.000 0.477 30 Y N 2.913 122.863 120.300 -0.583 0.000 2.114 30 Y HA -0.053 4.494 4.550 -0.005 0.000 0.284 30 Y C 2.367 178.034 175.900 -0.388 0.000 1.143 30 Y CA 0.878 58.656 58.100 -0.538 0.000 1.135 30 Y CB -0.984 36.932 38.460 -0.907 0.000 0.980 30 Y HN 0.284 nan 8.280 nan 0.000 0.499 31 D N -0.953 119.364 120.400 -0.137 0.000 2.144 31 D HA -0.119 4.517 4.640 -0.005 0.000 0.200 31 D C 2.118 178.329 176.300 -0.150 0.000 0.978 31 D CA 1.718 55.669 54.000 -0.081 0.000 0.833 31 D CB -0.465 40.298 40.800 -0.061 0.000 0.961 31 D HN 0.386 nan 8.370 nan 0.000 0.470 32 S N -0.220 115.340 115.700 -0.233 0.000 2.593 32 S HA 0.046 4.513 4.470 -0.005 0.000 0.217 32 S C 0.663 175.041 174.600 -0.369 0.000 0.966 32 S CA -0.243 57.813 58.200 -0.241 0.000 0.914 32 S CB -0.117 62.957 63.200 -0.211 0.000 0.776 32 S HN 0.150 nan 8.310 nan 0.000 0.523 33 K N 1.058 121.118 120.400 -0.567 0.000 3.035 33 K HA -0.159 4.158 4.320 -0.005 0.000 0.262 33 K C -0.886 174.920 176.600 -1.324 0.000 1.024 33 K CA 0.871 56.556 56.287 -1.003 0.000 0.748 33 K CB -1.667 30.622 32.500 -0.352 0.000 1.247 33 K HN 0.450 nan 8.250 nan 0.000 0.482 34 D N -0.110 119.652 120.400 -1.063 0.000 2.485 34 D HA 0.129 4.766 4.640 -0.005 0.000 0.221 34 D C 0.548 176.478 176.300 -0.618 0.000 1.112 34 D CA -0.548 53.049 54.000 -0.671 0.000 0.911 34 D CB 0.061 40.651 40.800 -0.351 0.000 1.019 34 D HN 0.228 nan 8.370 nan 0.000 0.516 35 W N 1.744 123.012 121.300 -0.054 0.000 2.425 35 W HA -0.051 4.605 4.660 -0.005 0.000 0.277 35 W C 1.647 178.151 176.519 -0.026 0.000 1.231 35 W CA -0.316 56.996 57.345 -0.056 0.000 1.248 35 W CB 0.282 29.696 29.460 -0.076 0.000 1.117 35 W HN 0.261 nan 8.180 nan 0.000 0.568 36 D N 0.035 120.496 120.400 0.102 0.000 2.149 36 D HA -0.089 4.548 4.640 -0.005 0.000 0.201 36 D C 2.062 178.394 176.300 0.053 0.000 0.972 36 D CA 1.004 55.050 54.000 0.076 0.000 0.835 36 D CB -0.324 40.501 40.800 0.042 0.000 0.966 36 D HN 0.142 nan 8.370 nan 0.000 0.476 37 R N -0.086 120.417 120.500 0.005 0.000 2.096 37 R HA -0.096 4.241 4.340 -0.005 0.000 0.235 37 R C 2.141 178.469 176.300 0.046 0.000 1.127 37 R CA 0.516 56.618 56.100 0.004 0.000 0.968 37 R CB -0.264 30.005 30.300 -0.052 0.000 0.861 37 R HN 0.121 nan 8.270 nan 0.000 0.440 38 L N 1.137 122.403 121.223 0.070 0.000 2.056 38 L HA -0.145 4.192 4.340 -0.005 0.000 0.207 38 L C 1.993 178.966 176.870 0.171 0.000 1.078 38 L CA 1.712 56.637 54.840 0.142 0.000 0.749 38 L CB -0.285 41.931 42.059 0.263 0.000 0.901 38 L HN -0.012 nan 8.230 nan 0.000 0.433 39 R N -0.343 120.253 120.500 0.159 0.000 2.127 39 R HA -0.175 4.162 4.340 -0.005 0.000 0.238 39 R C 2.120 178.493 176.300 0.123 0.000 1.134 39 R CA 1.653 57.839 56.100 0.142 0.000 0.975 39 R CB -0.294 30.075 30.300 0.116 0.000 0.865 39 R HN 0.396 nan 8.270 nan 0.000 0.447 40 K N 0.210 120.673 120.400 0.105 0.000 2.365 40 K HA -0.057 4.259 4.320 -0.005 0.000 0.199 40 K C 1.742 178.411 176.600 0.116 0.000 1.045 40 K CA 1.167 57.510 56.287 0.093 0.000 0.962 40 K CB 0.336 32.880 32.500 0.072 0.000 0.759 40 K HN 0.192 nan 8.250 nan 0.000 0.469 41 V N -1.325 118.679 119.914 0.150 0.000 3.605 41 V HA 0.234 4.351 4.120 -0.005 0.000 0.284 41 V C 0.635 176.883 176.094 0.257 0.000 1.386 41 V CA -0.556 61.862 62.300 0.196 0.000 1.053 41 V CB -0.573 31.378 31.823 0.213 0.000 0.857 41 V HN 0.138 nan 8.190 nan 0.000 0.436 42 I N -0.042 120.671 120.570 0.239 0.000 2.577 42 I HA 0.867 5.033 4.170 -0.005 0.000 0.300 42 I C 0.559 176.786 176.117 0.183 0.000 0.990 42 I CA -0.488 60.974 61.300 0.270 0.000 1.283 42 I CB 1.304 39.479 38.000 0.292 0.000 1.411 42 I HN 0.081 nan 8.210 nan 0.000 0.515 43 A N 4.957 127.868 122.820 0.152 0.000 2.313 43 A HA 0.471 4.788 4.320 -0.005 0.000 0.261 43 A C -1.617 176.000 177.584 0.056 0.000 1.090 43 A CA -1.277 50.809 52.037 0.082 0.000 0.807 43 A CB -0.425 18.601 19.000 0.043 0.000 1.055 43 A HN 0.746 nan 8.150 nan 0.000 0.492 44 P HA -0.039 nan 4.420 nan 0.000 0.218 44 P C 0.435 177.738 177.300 0.007 0.000 1.148 44 P CA 1.993 65.106 63.100 0.022 0.000 0.822 44 P CB 0.024 31.730 31.700 0.010 0.000 0.784 45 T N -3.350 111.194 114.554 -0.018 0.000 2.909 45 T HA 0.682 5.029 4.350 -0.005 0.000 0.299 45 T C -0.974 173.671 174.700 -0.092 0.000 1.073 45 T CA -0.871 61.200 62.100 -0.047 0.000 0.999 45 T CB 1.399 70.239 68.868 -0.048 0.000 1.098 45 T HN -0.299 nan 8.240 nan 0.000 0.477 46 L N 1.279 122.416 121.223 -0.144 0.000 2.370 46 L HA 0.631 4.968 4.340 -0.005 0.000 0.266 46 L C 0.166 176.896 176.870 -0.233 0.000 1.002 46 L CA -0.991 53.714 54.840 -0.226 0.000 0.818 46 L CB 2.139 43.978 42.059 -0.368 0.000 1.325 46 L HN 0.758 nan 8.230 nan 0.000 0.418 47 R N 2.885 123.218 120.500 -0.277 0.000 2.235 47 R HA 0.441 4.778 4.340 -0.005 0.000 0.338 47 R C -1.132 175.065 176.300 -0.171 0.000 1.087 47 R CA -0.432 55.490 56.100 -0.298 0.000 0.948 47 R CB 0.254 30.159 30.300 -0.657 0.000 1.099 47 R HN 0.451 nan 8.270 nan 0.000 0.483 48 I N 4.446 124.959 120.570 -0.097 0.000 2.310 48 I HA 0.115 4.282 4.170 -0.005 0.000 0.287 48 I C -0.232 175.921 176.117 0.059 0.000 1.073 48 I CA -0.536 60.693 61.300 -0.119 0.000 1.216 48 I CB 0.881 38.691 38.000 -0.317 0.000 1.415 48 I HN 0.543 nan 8.210 nan 0.000 0.480 49 D N 6.389 126.879 120.400 0.151 0.000 2.479 49 D HA 0.119 4.756 4.640 -0.005 0.000 0.218 49 D C -0.202 176.350 176.300 0.420 0.000 1.131 49 D CA -0.225 53.931 54.000 0.261 0.000 0.916 49 D CB 0.383 41.386 40.800 0.339 0.000 1.022 49 D HN 0.209 nan 8.370 nan 0.000 0.515 50 Y N 2.288 122.793 120.300 0.343 0.000 2.756 50 Y HA 0.259 4.806 4.550 -0.005 0.000 0.300 50 Y C 1.853 177.919 175.900 0.277 0.000 1.113 50 Y CA -0.552 57.766 58.100 0.365 0.000 1.291 50 Y CB -0.028 38.727 38.460 0.491 0.000 1.175 50 Y HN 0.291 nan 8.280 nan 0.000 0.534 51 R N -0.140 120.562 120.500 0.337 0.000 2.081 51 R HA -0.164 4.173 4.340 -0.005 0.000 0.235 51 R C 2.342 178.771 176.300 0.214 0.000 1.131 51 R CA 1.854 58.081 56.100 0.212 0.000 0.960 51 R CB -0.165 30.222 30.300 0.145 0.000 0.856 51 R HN 0.358 nan 8.270 nan 0.000 0.436 52 S N 0.120 115.972 115.700 0.253 0.000 2.383 52 S HA -0.135 4.332 4.470 -0.005 0.000 0.227 52 S C 1.809 176.581 174.600 0.286 0.000 1.026 52 S CA 0.782 59.125 58.200 0.237 0.000 0.981 52 S CB -0.401 62.940 63.200 0.235 0.000 0.818 52 S HN 0.276 nan 8.310 nan 0.000 0.472 53 F N 2.976 123.029 119.950 0.171 0.000 2.118 53 F HA 0.259 4.783 4.527 -0.006 0.000 0.293 53 F C 1.285 177.161 175.800 0.127 0.000 1.102 53 F CA 0.847 58.932 58.000 0.141 0.000 1.247 53 F CB -0.099 38.949 39.000 0.080 0.000 1.017 53 F HN 0.299 nan 8.300 nan 0.000 0.475 54 L N -3.169 118.128 121.223 0.123 0.000 3.358 54 L HA 0.450 4.787 4.340 -0.005 0.000 0.301 54 L C -0.518 176.400 176.870 0.081 0.000 1.276 54 L CA -0.583 54.262 54.840 0.007 0.000 1.028 54 L CB -0.195 41.894 42.059 0.050 0.000 1.421 54 L HN -0.021 nan 8.230 nan 0.000 0.604 55 D N 0.611 121.072 120.400 0.102 0.000 2.772 55 D HA -0.201 4.436 4.640 -0.005 0.000 0.233 55 D C -0.130 176.171 176.300 0.002 0.000 1.143 55 D CA 1.036 55.071 54.000 0.057 0.000 0.700 55 D CB -0.482 40.331 40.800 0.020 0.000 1.076 55 D HN 0.658 nan 8.370 nan 0.000 0.430 56 K N -0.065 120.343 120.400 0.013 0.000 2.464 56 K HA 0.615 4.932 4.320 -0.005 0.000 0.253 56 K C -0.815 175.658 176.600 -0.212 0.000 0.933 56 K CA -0.903 55.240 56.287 -0.239 0.000 0.801 56 K CB 2.611 34.791 32.500 -0.534 0.000 1.271 56 K HN -0.031 nan 8.250 nan 0.000 0.430 57 L N 2.439 123.460 121.223 -0.336 0.000 2.372 57 L HA 0.503 4.840 4.340 -0.005 0.000 0.274 57 L C -1.778 174.955 176.870 -0.229 0.000 0.988 57 L CA -0.206 54.546 54.840 -0.147 0.000 0.833 57 L CB 0.953 42.979 42.059 -0.054 0.000 1.236 57 L HN 0.602 nan 8.230 nan 0.000 0.410 58 W N 5.700 126.959 121.300 -0.069 0.000 2.294 58 W HA 0.357 5.014 4.660 -0.005 0.000 0.314 58 W C 0.593 177.033 176.519 -0.130 0.000 1.044 58 W CA -0.460 56.836 57.345 -0.082 0.000 1.284 58 W CB 1.688 31.097 29.460 -0.085 0.000 1.231 58 W HN 0.736 nan 8.180 nan 0.000 0.419 59 E N 2.455 122.687 120.200 0.054 0.000 2.274 59 E HA 0.011 4.358 4.350 -0.005 0.000 0.194 59 E C 0.957 177.509 176.600 -0.079 0.000 0.996 59 E CA 0.541 56.903 56.400 -0.063 0.000 0.840 59 E CB 0.441 30.091 29.700 -0.084 0.000 0.772 59 E HN 0.304 nan 8.360 nan 0.000 0.491 60 A N 1.231 124.046 122.820 -0.009 0.000 3.474 60 A HA 0.245 4.561 4.320 -0.005 0.000 0.251 60 A C -0.396 177.185 177.584 -0.006 0.000 1.062 60 A CA -0.469 51.546 52.037 -0.036 0.000 0.945 60 A CB -0.020 18.957 19.000 -0.039 0.000 1.296 60 A HN 0.097 nan 8.150 nan 0.000 0.592 61 M N 1.829 121.414 119.600 -0.026 0.000 2.217 61 M HA 0.285 4.762 4.480 -0.005 0.000 0.352 61 M C -2.529 173.732 176.300 -0.065 0.000 1.376 61 M CA -1.401 53.856 55.300 -0.071 0.000 1.107 61 M CB 0.665 33.118 32.600 -0.246 0.000 1.723 61 M HN 0.138 nan 8.290 nan 0.000 0.461 62 P HA 0.027 nan 4.420 nan 0.000 0.266 62 P C -0.293 177.017 177.300 0.016 0.000 1.195 62 P CA 0.140 63.236 63.100 -0.007 0.000 0.768 62 P CB 0.671 32.371 31.700 0.001 0.000 0.838 63 A N 4.063 126.907 122.820 0.041 0.000 1.903 63 A HA -0.268 4.049 4.320 -0.005 0.000 0.219 63 A C 1.935 179.583 177.584 0.108 0.000 1.191 63 A CA 1.701 53.800 52.037 0.103 0.000 0.638 63 A CB -1.020 18.038 19.000 0.097 0.000 0.823 63 A HN 0.517 nan 8.150 nan 0.000 0.451 64 E N -0.272 119.956 120.200 0.048 0.000 2.150 64 E HA -0.141 4.206 4.350 -0.005 0.000 0.193 64 E C 1.962 178.544 176.600 -0.031 0.000 0.985 64 E CA 1.013 57.419 56.400 0.010 0.000 0.814 64 E CB -0.251 29.452 29.700 0.004 0.000 0.752 64 E HN 0.650 nan 8.360 nan 0.000 0.466 65 E N 0.059 120.244 120.200 -0.025 0.000 2.107 65 E HA -0.122 4.225 4.350 -0.005 0.000 0.191 65 E C 1.916 178.442 176.600 -0.124 0.000 0.982 65 E CA 0.328 56.684 56.400 -0.072 0.000 0.809 65 E CB -0.435 29.223 29.700 -0.070 0.000 0.756 65 E HN 0.232 nan 8.360 nan 0.000 0.459 66 F N 1.802 121.614 119.950 -0.229 0.000 2.102 66 F HA -0.183 4.341 4.527 -0.005 0.000 0.298 66 F C 2.171 177.822 175.800 -0.249 0.000 1.105 66 F CA 0.939 58.782 58.000 -0.263 0.000 1.239 66 F CB -0.409 38.496 39.000 -0.158 0.000 0.991 66 F HN -0.223 nan 8.300 nan 0.000 0.474 67 V N 0.605 120.339 119.914 -0.300 0.000 2.343 67 V HA -0.233 3.884 4.120 -0.005 0.000 0.247 67 V C 2.800 178.562 176.094 -0.552 0.000 1.051 67 V CA 1.923 63.959 62.300 -0.441 0.000 1.036 67 V CB -1.745 29.984 31.823 -0.158 0.000 0.654 67 V HN 0.546 nan 8.190 nan 0.000 0.451 68 G N -0.823 107.758 108.800 -0.365 0.000 2.422 68 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.218 68 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.218 68 G C 1.614 176.272 174.900 -0.403 0.000 1.146 68 G CA 1.263 46.169 45.100 -0.323 0.000 0.769 68 G HN 0.475 nan 8.290 nan 0.000 0.547 69 M N 0.975 120.262 119.600 -0.522 0.000 2.064 69 M HA -0.071 4.406 4.480 -0.005 0.000 0.260 69 M C 2.721 178.526 176.300 -0.824 0.000 1.073 69 M CA 2.176 56.994 55.300 -0.803 0.000 1.124 69 M CB -0.195 31.862 32.600 -0.905 0.000 1.326 69 M HN 0.159 nan 8.290 nan 0.000 0.410 70 V N -1.098 118.286 119.914 -0.884 0.000 2.594 70 V HA -0.137 3.980 4.120 -0.005 0.000 0.253 70 V C 2.043 177.555 176.094 -0.970 0.000 1.069 70 V CA 2.025 63.783 62.300 -0.903 0.000 1.082 70 V CB -1.837 29.336 31.823 -1.084 0.000 0.680 70 V HN 0.730 nan 8.190 nan 0.000 0.469 71 S N 1.145 116.129 115.700 -1.193 0.000 2.593 71 S HA 0.111 4.578 4.470 -0.005 0.000 0.217 71 S C 1.171 175.419 174.600 -0.587 0.000 0.966 71 S CA 0.231 57.611 58.200 -1.367 0.000 0.914 71 S CB -0.789 61.183 63.200 -2.046 0.000 0.776 71 S HN 1.026 nan 8.310 nan 0.000 0.523 72 S N 2.041 117.509 115.700 -0.386 0.000 2.576 72 S HA 0.168 4.635 4.470 -0.005 0.000 0.272 72 S C 1.016 175.596 174.600 -0.034 0.000 1.352 72 S CA -0.365 57.762 58.200 -0.122 0.000 1.021 72 S CB 0.586 63.832 63.200 0.076 0.000 0.887 72 S HN 0.619 nan 8.310 nan 0.000 0.542 73 K N 0.621 121.034 120.400 0.022 0.000 2.283 73 K HA -0.112 4.204 4.320 -0.005 0.000 0.202 73 K C 1.407 178.065 176.600 0.095 0.000 1.048 73 K CA 1.164 57.483 56.287 0.053 0.000 0.948 73 K CB -0.327 32.199 32.500 0.043 0.000 0.742 73 K HN 0.548 nan 8.250 nan 0.000 0.458 74 Q N 0.678 120.556 119.800 0.129 0.000 2.451 74 Q HA 0.096 4.433 4.340 -0.005 0.000 0.206 74 Q C 0.850 177.004 176.000 0.257 0.000 0.947 74 Q CA 0.328 56.241 55.803 0.182 0.000 0.937 74 Q CB 0.548 29.396 28.738 0.184 0.000 1.025 74 Q HN 0.179 nan 8.270 nan 0.000 0.511 75 V N -1.563 118.457 119.914 0.177 0.000 6.561 75 V HA 0.116 4.233 4.120 -0.005 0.000 0.157 75 V C 1.164 177.379 176.094 0.202 0.000 1.389 75 V CA -0.490 61.885 62.300 0.126 0.000 1.058 75 V CB -0.298 31.414 31.823 -0.185 0.000 2.168 75 V HN 0.023 nan 8.190 nan 0.000 0.310 76 L N 0.871 122.108 121.223 0.023 0.000 2.492 76 L HA 0.163 4.500 4.340 -0.005 0.000 0.223 76 L C 2.209 179.199 176.870 0.201 0.000 1.132 76 L CA 1.119 56.041 54.840 0.136 0.000 0.850 76 L CB -0.640 41.465 42.059 0.077 0.000 0.966 76 L HN 0.760 nan 8.230 nan 0.000 0.454 77 G N -1.027 107.824 108.800 0.084 0.000 2.679 77 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.212 77 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.212 77 G C 0.427 175.403 174.900 0.127 0.000 1.137 77 G CA -0.145 45.035 45.100 0.132 0.000 0.787 77 G HN 0.201 nan 8.290 nan 0.000 0.534 78 D N 1.089 121.563 120.400 0.123 0.000 2.382 78 D HA 0.090 4.727 4.640 -0.005 0.000 0.259 78 D C -0.796 175.563 176.300 0.097 0.000 1.224 78 D CA -2.133 51.930 54.000 0.105 0.000 0.894 78 D CB 1.786 42.655 40.800 0.115 0.000 1.127 78 D HN 0.106 nan 8.370 nan 0.000 0.487 79 P HA -0.095 nan 4.420 nan 0.000 0.230 79 P C 0.831 178.147 177.300 0.026 0.000 1.158 79 P CA 0.853 63.976 63.100 0.039 0.000 0.769 79 P CB 0.023 31.736 31.700 0.021 0.000 0.807 80 T N -3.587 111.004 114.554 0.062 0.000 3.122 80 T HA 0.236 4.583 4.350 -0.005 0.000 0.250 80 T C 0.404 175.227 174.700 0.206 0.000 1.067 80 T CA -0.389 61.775 62.100 0.106 0.000 0.966 80 T CB -0.485 68.450 68.868 0.112 0.000 1.002 80 T HN -0.085 nan 8.240 nan 0.000 0.542 81 L N 1.902 123.217 121.223 0.154 0.000 2.322 81 L HA 0.694 5.031 4.340 -0.005 0.000 0.281 81 L C -0.868 176.099 176.870 0.161 0.000 1.014 81 L CA -0.795 54.146 54.840 0.167 0.000 0.815 81 L CB 1.394 43.540 42.059 0.145 0.000 1.247 81 L HN -0.084 nan 8.230 nan 0.000 0.421 82 R N 2.816 123.425 120.500 0.181 0.000 2.562 82 R HA 0.759 5.096 4.340 -0.005 0.000 0.298 82 R C -0.622 175.698 176.300 0.033 0.000 0.961 82 R CA -0.347 55.826 56.100 0.121 0.000 0.881 82 R CB 1.828 32.244 30.300 0.194 0.000 1.159 82 R HN 0.884 nan 8.270 nan 0.000 0.450 83 T N -1.396 113.144 114.554 -0.024 0.000 2.812 83 T HA 0.501 4.848 4.350 -0.005 0.000 0.294 83 T C -0.891 173.717 174.700 -0.153 0.000 1.159 83 T CA -0.858 61.136 62.100 -0.176 0.000 1.008 83 T CB 2.533 71.315 68.868 -0.142 0.000 1.289 83 T HN 0.385 nan 8.240 nan 0.000 0.514 84 Q N 0.503 120.136 119.800 -0.279 0.000 2.406 84 Q HA 0.257 4.594 4.340 -0.005 0.000 0.244 84 Q C -1.770 174.101 176.000 -0.216 0.000 0.884 84 Q CA -0.499 55.209 55.803 -0.157 0.000 0.813 84 Q CB 0.896 29.535 28.738 -0.164 0.000 1.368 84 Q HN 0.901 nan 8.270 nan 0.000 0.439 85 H N 3.325 122.345 119.070 -0.083 0.000 2.820 85 H HA 0.200 4.753 4.556 -0.005 0.000 0.248 85 H C -1.005 174.351 175.328 0.046 0.000 1.714 85 H CA -0.064 55.953 56.048 -0.050 0.000 1.334 85 H CB -0.248 29.380 29.762 -0.224 0.000 1.693 85 H HN 0.353 nan 8.280 nan 0.000 0.548 86 F N 2.493 122.411 119.950 -0.054 0.000 2.502 86 F HA 0.178 4.701 4.527 -0.006 0.000 0.371 86 F C 0.094 175.905 175.800 0.017 0.000 1.083 86 F CA -0.863 57.118 58.000 -0.032 0.000 1.174 86 F CB 0.021 38.981 39.000 -0.066 0.000 1.096 86 F HN 0.320 nan 8.300 nan 0.000 0.545 87 I N 6.279 126.674 120.570 -0.291 0.000 2.352 87 I HA 0.313 4.480 4.170 -0.005 0.000 0.290 87 I C 0.872 176.808 176.117 -0.302 0.000 1.036 87 I CA 0.053 61.227 61.300 -0.210 0.000 1.336 87 I CB 0.530 38.438 38.000 -0.152 0.000 1.407 87 I HN 0.706 nan 8.210 nan 0.000 0.497 88 G N 3.999 112.724 108.800 -0.125 0.000 3.134 88 G HA2 0.491 4.448 3.960 -0.005 0.000 0.158 88 G HA3 0.491 4.448 3.960 -0.005 0.000 0.158 88 G C 0.234 175.115 174.900 -0.031 0.000 1.334 88 G CA -0.524 44.529 45.100 -0.078 0.000 1.001 88 G HN 0.702 nan 8.290 nan 0.000 0.600 89 G N -0.620 108.174 108.800 -0.010 0.000 2.353 89 G HA2 0.422 4.378 3.960 -0.005 0.000 0.239 89 G HA3 0.422 4.378 3.960 -0.005 0.000 0.239 89 G C -0.448 174.411 174.900 -0.068 0.000 1.295 89 G CA 0.495 45.583 45.100 -0.021 0.000 0.884 89 G HN 0.494 nan 8.290 nan 0.000 0.537 90 T N 1.840 116.329 114.554 -0.108 0.000 2.921 90 T HA 0.589 4.936 4.350 -0.005 0.000 0.297 90 T C -0.014 174.438 174.700 -0.413 0.000 1.013 90 T CA -0.686 61.219 62.100 -0.324 0.000 0.990 90 T CB 1.635 70.305 68.868 -0.330 0.000 1.023 90 T HN 0.898 nan 8.240 nan 0.000 0.447 91 R N 1.257 121.436 120.500 -0.534 0.000 2.750 91 R HA 0.780 5.117 4.340 -0.005 0.000 0.281 91 R C -1.764 174.251 176.300 -0.474 0.000 0.972 91 R CA -1.011 54.878 56.100 -0.352 0.000 0.912 91 R CB 1.654 31.864 30.300 -0.149 0.000 1.187 91 R HN 0.516 nan 8.270 nan 0.000 0.464 92 W N 0.633 121.934 121.300 0.002 0.000 2.719 92 W HA 0.484 5.142 4.660 -0.004 0.000 0.352 92 W C -0.570 175.964 176.519 0.025 0.000 1.085 92 W CA -0.696 56.640 57.345 -0.015 0.000 1.187 92 W CB 1.909 31.338 29.460 -0.052 0.000 1.417 92 W HN 0.466 nan 8.180 nan 0.000 0.557 93 E N 1.584 121.950 120.200 0.277 0.000 2.281 93 E HA 0.143 4.490 4.350 -0.005 0.000 0.266 93 E C -1.090 175.601 176.600 0.152 0.000 0.893 93 E CA -1.096 55.417 56.400 0.190 0.000 0.798 93 E CB 2.162 31.981 29.700 0.199 0.000 1.245 93 E HN 0.260 nan 8.360 nan 0.000 0.410 94 K N 3.208 123.680 120.400 0.120 0.000 2.316 94 K HA 0.190 4.507 4.320 -0.005 0.000 0.289 94 K C 0.418 177.090 176.600 0.120 0.000 1.070 94 K CA -0.145 56.207 56.287 0.108 0.000 0.928 94 K CB 0.901 33.453 32.500 0.088 0.000 1.039 94 K HN 0.294 nan 8.250 nan 0.000 0.480 95 V N 2.456 122.454 119.914 0.140 0.000 2.426 95 V HA -0.069 4.048 4.120 -0.005 0.000 0.242 95 V C 0.694 176.858 176.094 0.116 0.000 1.036 95 V CA 1.393 63.772 62.300 0.132 0.000 1.044 95 V CB 0.095 32.010 31.823 0.154 0.000 0.688 95 V HN 0.962 nan 8.190 nan 0.000 0.462 96 S N -1.089 114.692 115.700 0.135 0.000 2.752 96 S HA 0.241 4.708 4.470 -0.005 0.000 0.284 96 S C 0.774 175.459 174.600 0.141 0.000 1.189 96 S CA 0.030 58.297 58.200 0.113 0.000 0.835 96 S CB 1.411 64.665 63.200 0.089 0.000 1.192 96 S HN 0.291 nan 8.310 nan 0.000 0.506 97 E N 1.425 121.685 120.200 0.101 0.000 2.209 97 E HA -0.208 4.139 4.350 -0.005 0.000 0.196 97 E C 0.441 177.104 176.600 0.104 0.000 0.993 97 E CA 2.113 58.571 56.400 0.096 0.000 0.819 97 E CB -0.625 29.100 29.700 0.042 0.000 0.745 97 E HN 0.840 nan 8.360 nan 0.000 0.477 98 D N -0.111 120.341 120.400 0.086 0.000 2.513 98 D HA 0.131 4.768 4.640 -0.005 0.000 0.222 98 D C -0.332 176.088 176.300 0.201 0.000 1.210 98 D CA -0.303 53.700 54.000 0.006 0.000 0.825 98 D CB 0.016 40.766 40.800 -0.082 0.000 1.037 98 D HN 0.126 nan 8.370 nan 0.000 0.506 99 E N 0.078 120.477 120.200 0.331 0.000 2.246 99 E HA 0.555 4.902 4.350 -0.005 0.000 0.266 99 E C -1.326 175.483 176.600 0.349 0.000 0.880 99 E CA -0.933 55.683 56.400 0.360 0.000 0.762 99 E CB 3.083 32.908 29.700 0.209 0.000 1.180 99 E HN -0.133 nan 8.360 nan 0.000 0.416 100 V N 4.110 124.223 119.914 0.333 0.000 2.760 100 V HA 0.455 4.572 4.120 -0.005 0.000 0.309 100 V C -0.511 175.723 176.094 0.233 0.000 1.077 100 V CA -0.671 61.732 62.300 0.172 0.000 0.910 100 V CB 2.072 33.786 31.823 -0.182 0.000 1.008 100 V HN 0.614 nan 8.190 nan 0.000 0.424 101 I N 2.972 123.624 120.570 0.136 0.000 2.377 101 I HA 0.659 4.826 4.170 -0.005 0.000 0.293 101 I C 0.607 176.675 176.117 -0.082 0.000 0.987 101 I CA -0.268 60.976 61.300 -0.094 0.000 1.185 101 I CB 1.897 39.743 38.000 -0.257 0.000 1.341 101 I HN 0.746 nan 8.210 nan 0.000 0.455 102 G N 5.441 114.095 108.800 -0.243 0.000 2.478 102 G HA2 0.526 4.483 3.960 -0.005 0.000 0.317 102 G HA3 0.526 4.483 3.960 -0.005 0.000 0.317 102 G C -1.493 172.741 174.900 -1.110 0.000 1.259 102 G CA -0.260 44.463 45.100 -0.627 0.000 0.933 102 G HN 0.380 nan 8.290 nan 0.000 0.478 103 Y N 2.782 122.516 120.300 -0.944 0.000 2.404 103 Y HA 0.345 4.892 4.550 -0.004 0.000 0.344 103 Y C 0.583 175.969 175.900 -0.857 0.000 0.970 103 Y CA -0.427 57.250 58.100 -0.706 0.000 1.180 103 Y CB 0.919 39.121 38.460 -0.429 0.000 1.138 103 Y HN 0.421 nan 8.280 nan 0.000 0.510 104 H N 3.029 121.906 119.070 -0.321 0.000 2.529 104 H HA 0.277 4.829 4.556 -0.005 0.000 0.348 104 H C -0.696 174.534 175.328 -0.163 0.000 1.079 104 H CA -0.945 54.924 56.048 -0.298 0.000 1.198 104 H CB 1.548 31.063 29.762 -0.411 0.000 1.521 104 H HN 0.638 nan 8.280 nan 0.000 0.514 105 Q N 1.874 121.680 119.800 0.011 0.000 2.314 105 Q HA 0.316 4.652 4.340 -0.005 0.000 0.258 105 Q C -0.706 175.322 176.000 0.045 0.000 0.954 105 Q CA -0.359 55.461 55.803 0.028 0.000 0.890 105 Q CB 1.276 30.032 28.738 0.031 0.000 1.210 105 Q HN 0.256 nan 8.270 nan 0.000 0.410 106 L N 2.099 123.355 121.223 0.055 0.000 2.431 106 L HA 0.447 4.784 4.340 -0.005 0.000 0.266 106 L C -1.043 175.837 176.870 0.017 0.000 0.978 106 L CA -0.196 54.685 54.840 0.067 0.000 0.822 106 L CB 2.039 44.167 42.059 0.116 0.000 1.310 106 L HN 0.489 nan 8.230 nan 0.000 0.409 107 R N 3.602 124.116 120.500 0.023 0.000 2.435 107 R HA 0.674 5.011 4.340 -0.005 0.000 0.308 107 R C -1.971 174.234 176.300 -0.159 0.000 0.975 107 R CA -0.434 55.601 56.100 -0.109 0.000 0.867 107 R CB 1.520 31.809 30.300 -0.019 0.000 1.171 107 R HN 0.434 nan 8.270 nan 0.000 0.470 108 V N 6.923 126.660 119.914 -0.294 0.000 2.266 108 V HA 0.340 4.457 4.120 -0.005 0.000 0.271 108 V C -2.077 173.783 176.094 -0.390 0.000 1.032 108 V CA -1.684 60.387 62.300 -0.382 0.000 0.806 108 V CB 1.170 32.753 31.823 -0.401 0.000 1.052 108 V HN 0.670 nan 8.190 nan 0.000 0.449 109 P HA 0.380 nan 4.420 nan 0.000 0.278 109 P C -0.986 176.126 177.300 -0.312 0.000 1.238 109 P CA -0.070 62.782 63.100 -0.413 0.000 0.794 109 P CB 1.030 32.255 31.700 -0.791 0.000 0.955 110 H N -0.005 119.166 119.070 0.169 0.000 2.637 110 H HA 0.547 5.100 4.556 -0.005 0.000 0.363 110 H C -0.352 175.003 175.328 0.045 0.000 1.131 110 H CA -0.446 55.645 56.048 0.072 0.000 1.183 110 H CB 2.098 31.889 29.762 0.048 0.000 1.637 110 H HN 0.335 nan 8.280 nan 0.000 0.531 111 Q N 2.392 122.235 119.800 0.072 0.000 2.269 111 Q HA 0.402 4.739 4.340 -0.005 0.000 0.263 111 Q C -1.169 174.762 176.000 -0.115 0.000 0.983 111 Q CA -0.769 54.983 55.803 -0.085 0.000 0.777 111 Q CB 1.289 29.948 28.738 -0.133 0.000 1.273 111 Q HN 0.600 nan 8.270 nan 0.000 0.440 112 R N 2.373 122.756 120.500 -0.195 0.000 2.474 112 R HA 0.479 4.816 4.340 -0.005 0.000 0.295 112 R C -1.142 175.008 176.300 -0.250 0.000 0.980 112 R CA -0.432 55.608 56.100 -0.102 0.000 0.934 112 R CB 1.164 31.416 30.300 -0.080 0.000 1.101 112 R HN 0.492 nan 8.270 nan 0.000 0.469 113 Y N 0.390 120.674 120.300 -0.027 0.000 2.549 113 Y HA 0.210 4.757 4.550 -0.005 0.000 0.339 113 Y C 1.334 177.221 175.900 -0.021 0.000 1.053 113 Y CA -0.892 57.193 58.100 -0.026 0.000 1.105 113 Y CB 1.456 39.904 38.460 -0.021 0.000 1.258 113 Y HN 0.471 nan 8.280 nan 0.000 0.478 114 K N 0.237 120.717 120.400 0.134 0.000 2.057 114 K HA -0.139 4.178 4.320 -0.005 0.000 0.207 114 K C -0.719 175.921 176.600 0.068 0.000 1.049 114 K CA 2.131 58.459 56.287 0.069 0.000 0.931 114 K CB 0.029 32.556 32.500 0.046 0.000 0.714 114 K HN 0.949 nan 8.250 nan 0.000 0.440 115 D N -3.687 116.761 120.400 0.081 0.000 2.677 115 D HA -0.009 4.628 4.640 -0.005 0.000 0.298 115 D C 0.303 176.613 176.300 0.015 0.000 1.250 115 D CA -0.446 53.579 54.000 0.042 0.000 0.888 115 D CB 0.845 41.658 40.800 0.023 0.000 1.397 115 D HN -0.041 nan 8.370 nan 0.000 0.461 116 T N -3.460 111.087 114.554 -0.011 0.000 3.139 116 T HA -0.086 4.261 4.350 -0.005 0.000 0.267 116 T C 1.234 175.886 174.700 -0.080 0.000 1.164 116 T CA 1.315 63.386 62.100 -0.050 0.000 1.075 116 T CB -0.925 67.924 68.868 -0.033 0.000 0.904 116 T HN 0.466 nan 8.240 nan 0.000 0.540 117 T N 1.962 116.482 114.554 -0.058 0.000 3.055 117 T HA 0.135 4.482 4.350 -0.005 0.000 0.265 117 T C 0.994 175.629 174.700 -0.108 0.000 1.111 117 T CA 0.484 62.547 62.100 -0.061 0.000 1.118 117 T CB -0.352 68.501 68.868 -0.025 0.000 0.909 117 T HN 0.322 nan 8.240 nan 0.000 0.501 118 M N -0.106 119.393 119.600 -0.168 0.000 2.653 118 M HA -0.209 4.268 4.480 -0.005 0.000 0.203 118 M C 0.605 176.877 176.300 -0.046 0.000 0.502 118 M CA 0.802 55.871 55.300 -0.384 0.000 0.601 118 M CB -2.043 30.199 32.600 -0.597 0.000 2.228 118 M HN 0.345 nan 8.290 nan 0.000 0.711 119 K N 0.190 120.634 120.400 0.073 0.000 2.334 119 K HA 0.172 4.489 4.320 -0.005 0.000 0.195 119 K C 0.778 177.458 176.600 0.134 0.000 1.045 119 K CA 0.415 56.758 56.287 0.094 0.000 1.004 119 K CB 0.709 33.233 32.500 0.040 0.000 0.837 119 K HN 0.490 nan 8.250 nan 0.000 0.510 120 E N 1.457 121.763 120.200 0.177 0.000 2.244 120 E HA 0.174 4.521 4.350 -0.005 0.000 0.260 120 E C -1.343 175.278 176.600 0.036 0.000 0.884 120 E CA -0.475 55.978 56.400 0.089 0.000 0.777 120 E CB 1.722 31.448 29.700 0.045 0.000 1.197 120 E HN -0.210 nan 8.360 nan 0.000 0.416 121 V N 4.214 124.055 119.914 -0.122 0.000 2.488 121 V HA 0.075 4.192 4.120 -0.005 0.000 0.277 121 V C 1.286 177.254 176.094 -0.209 0.000 1.046 121 V CA 0.610 62.699 62.300 -0.352 0.000 0.986 121 V CB 1.110 32.695 31.823 -0.397 0.000 0.989 121 V HN 0.928 nan 8.190 nan 0.000 0.475 122 T N 1.158 115.592 114.554 -0.200 0.000 2.990 122 T HA 0.385 4.732 4.350 -0.005 0.000 0.249 122 T C 0.256 174.875 174.700 -0.135 0.000 1.039 122 T CA 0.071 62.097 62.100 -0.124 0.000 1.036 122 T CB 0.428 69.254 68.868 -0.071 0.000 0.994 122 T HN 0.439 nan 8.240 nan 0.000 0.489 123 M N 0.385 119.875 119.600 -0.182 0.000 2.471 123 M HA 0.516 4.993 4.480 -0.005 0.000 0.284 123 M C -2.299 173.874 176.300 -0.211 0.000 1.203 123 M CA -0.594 54.606 55.300 -0.167 0.000 0.915 123 M CB 2.481 35.003 32.600 -0.130 0.000 1.734 123 M HN -0.069 nan 8.290 nan 0.000 0.485 124 K N 1.059 121.330 120.400 -0.214 0.000 2.477 124 K HA 0.882 5.199 4.320 -0.005 0.000 0.255 124 K C -1.031 175.509 176.600 -0.100 0.000 0.952 124 K CA -1.041 55.092 56.287 -0.258 0.000 0.826 124 K CB 2.613 34.704 32.500 -0.683 0.000 1.331 124 K HN 0.830 nan 8.250 nan 0.000 0.437 125 G N 1.882 110.686 108.800 0.006 0.000 2.269 125 G HA2 0.236 4.193 3.960 -0.005 0.000 0.297 125 G HA3 0.236 4.193 3.960 -0.005 0.000 0.297 125 G C -1.849 173.308 174.900 0.427 0.000 1.340 125 G CA -0.620 44.594 45.100 0.191 0.000 1.240 125 G HN 0.642 nan 8.290 nan 0.000 0.596 126 H N 1.144 120.362 119.070 0.247 0.000 2.551 126 H HA 0.650 5.203 4.556 -0.006 0.000 0.321 126 H C 0.357 175.419 175.328 -0.444 0.000 1.028 126 H CA -0.582 55.445 56.048 -0.036 0.000 1.215 126 H CB 2.142 31.871 29.762 -0.054 0.000 1.414 126 H HN 0.728 nan 8.280 nan 0.000 0.480 127 A N 3.115 125.615 122.820 -0.533 0.000 2.309 127 A HA 0.330 4.647 4.320 -0.005 0.000 0.298 127 A C -0.825 176.249 177.584 -0.850 0.000 1.165 127 A CA -0.627 50.895 52.037 -0.858 0.000 0.821 127 A CB 0.031 18.335 19.000 -1.160 0.000 1.102 127 A HN 0.802 nan 8.150 nan 0.000 0.500 128 H N 0.805 119.561 119.070 -0.524 0.000 2.587 128 H HA 0.609 5.163 4.556 -0.004 0.000 0.325 128 H C -0.056 175.135 175.328 -0.229 0.000 1.012 128 H CA 0.103 55.896 56.048 -0.425 0.000 1.213 128 H CB 1.604 30.902 29.762 -0.773 0.000 1.431 128 H HN 0.613 nan 8.280 nan 0.000 0.492 129 S N 2.169 117.846 115.700 -0.037 0.000 2.627 129 S HA 0.823 5.290 4.470 -0.005 0.000 0.283 129 S C -1.129 173.504 174.600 0.055 0.000 1.127 129 S CA -0.651 57.562 58.200 0.021 0.000 0.863 129 S CB 1.154 64.363 63.200 0.014 0.000 1.121 129 S HN 0.712 nan 8.310 nan 0.000 0.479 130 A N 3.214 126.075 122.820 0.067 0.000 2.399 130 A HA 0.504 4.821 4.320 -0.005 0.000 0.327 130 A C -0.353 177.261 177.584 0.050 0.000 1.367 130 A CA -0.690 51.381 52.037 0.057 0.000 0.842 130 A CB -0.146 18.894 19.000 0.066 0.000 1.142 130 A HN 0.814 nan 8.150 nan 0.000 0.495 131 N N 1.937 120.646 118.700 0.014 0.000 2.472 131 N HA 0.333 5.070 4.740 -0.005 0.000 0.277 131 N C -1.108 174.288 175.510 -0.189 0.000 1.081 131 N CA -0.213 52.827 53.050 -0.017 0.000 0.973 131 N CB 1.631 40.120 38.487 0.003 0.000 1.105 131 N HN 0.664 nan 8.380 nan 0.000 0.470 132 L N 4.112 125.198 121.223 -0.227 0.000 2.280 132 L HA 0.349 4.686 4.340 -0.005 0.000 0.287 132 L C -0.769 175.742 176.870 -0.600 0.000 1.023 132 L CA -0.589 53.889 54.840 -0.603 0.000 0.819 132 L CB 0.390 42.042 42.059 -0.677 0.000 1.212 132 L HN 0.570 nan 8.230 nan 0.000 0.420 133 H N 4.410 122.979 119.070 -0.834 0.000 2.492 133 H HA 0.344 4.897 4.556 -0.005 0.000 0.345 133 H C -1.202 173.464 175.328 -1.104 0.000 1.136 133 H CA -0.902 54.580 56.048 -0.944 0.000 1.202 133 H CB 1.670 30.966 29.762 -0.777 0.000 1.524 133 H HN 0.522 nan 8.280 nan 0.000 0.506 134 W N 2.787 123.604 121.300 -0.804 0.000 2.520 134 W HA 0.245 4.903 4.660 -0.005 0.000 0.323 134 W C -1.118 174.891 176.519 -0.850 0.000 1.062 134 W CA -0.595 56.392 57.345 -0.597 0.000 1.215 134 W CB 1.037 30.262 29.460 -0.392 0.000 1.340 134 W HN 0.556 nan 8.180 nan 0.000 0.516 135 Y N 1.364 121.719 120.300 0.091 0.000 2.462 135 Y HA 0.406 4.952 4.550 -0.005 0.000 0.346 135 Y C 0.005 176.111 175.900 0.343 0.000 0.976 135 Y CA -1.065 57.123 58.100 0.146 0.000 1.044 135 Y CB 2.176 40.705 38.460 0.114 0.000 1.230 135 Y HN 0.137 nan 8.280 nan 0.000 0.455 136 K N 1.847 122.536 120.400 0.480 0.000 2.378 136 K HA 0.380 4.697 4.320 -0.005 0.000 0.252 136 K C -1.153 175.505 176.600 0.096 0.000 0.931 136 K CA -1.150 55.322 56.287 0.307 0.000 0.794 136 K CB 2.453 35.020 32.500 0.112 0.000 1.181 136 K HN 0.445 nan 8.250 nan 0.000 0.425 137 K N 3.789 123.970 120.400 -0.364 0.000 2.262 137 K HA 0.333 4.649 4.320 -0.005 0.000 0.282 137 K C -0.952 175.436 176.600 -0.354 0.000 1.066 137 K CA -0.231 55.595 56.287 -0.768 0.000 0.901 137 K CB 0.378 32.054 32.500 -1.374 0.000 1.089 137 K HN 0.494 nan 8.250 nan 0.000 0.476 138 I N 4.313 124.739 120.570 -0.239 0.000 2.410 138 I HA 0.101 4.268 4.170 -0.005 0.000 0.286 138 I C -0.486 175.554 176.117 -0.128 0.000 1.009 138 I CA -0.575 60.643 61.300 -0.136 0.000 1.111 138 I CB 1.760 39.723 38.000 -0.062 0.000 1.262 138 I HN 0.737 nan 8.210 nan 0.000 0.443 139 D N 5.287 125.617 120.400 -0.116 0.000 2.772 139 D HA -0.192 4.445 4.640 -0.005 0.000 0.233 139 D C 1.110 177.343 176.300 -0.112 0.000 1.143 139 D CA 1.599 55.544 54.000 -0.092 0.000 0.700 139 D CB -0.955 39.810 40.800 -0.058 0.000 1.076 139 D HN 1.162 nan 8.370 nan 0.000 0.430 140 G N -2.177 106.520 108.800 -0.172 0.000 2.179 140 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.260 140 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.260 140 G C 0.280 175.049 174.900 -0.219 0.000 0.977 140 G CA 0.356 45.341 45.100 -0.191 0.000 0.641 140 G HN 0.666 nan 8.290 nan 0.000 0.533 141 V N -0.091 119.691 119.914 -0.219 0.000 2.487 141 V HA 0.613 4.730 4.120 -0.005 0.000 0.298 141 V C 0.180 176.167 176.094 -0.178 0.000 1.028 141 V CA -1.135 61.078 62.300 -0.146 0.000 0.860 141 V CB 1.329 33.130 31.823 -0.038 0.000 0.991 141 V HN 0.300 nan 8.190 nan 0.000 0.427 142 W N 4.355 125.655 121.300 -0.001 0.000 2.253 142 W HA 0.427 5.084 4.660 -0.004 0.000 0.322 142 W C 0.506 177.079 176.519 0.091 0.000 1.342 142 W CA -0.101 57.259 57.345 0.026 0.000 1.218 142 W CB 0.649 30.083 29.460 -0.044 0.000 1.205 142 W HN 0.270 nan 8.180 nan 0.000 0.551 143 K N 3.591 124.227 120.400 0.394 0.000 2.318 143 K HA 0.319 4.635 4.320 -0.005 0.000 0.249 143 K C -1.170 175.680 176.600 0.417 0.000 0.942 143 K CA -1.393 55.095 56.287 0.334 0.000 0.808 143 K CB 1.757 34.373 32.500 0.193 0.000 1.189 143 K HN 0.325 nan 8.250 nan 0.000 0.428 144 F N 1.782 121.880 119.950 0.246 0.000 2.494 144 F HA 0.175 4.699 4.527 -0.005 0.000 0.369 144 F C 0.705 176.479 175.800 -0.043 0.000 1.098 144 F CA 0.083 58.138 58.000 0.093 0.000 1.154 144 F CB 0.533 39.569 39.000 0.059 0.000 1.103 144 F HN 0.652 nan 8.300 nan 0.000 0.549 145 A N 4.452 127.025 122.820 -0.412 0.000 2.430 145 A HA 0.674 4.991 4.320 -0.005 0.000 0.243 145 A C 0.674 178.052 177.584 -0.343 0.000 1.254 145 A CA 0.411 52.297 52.037 -0.251 0.000 0.914 145 A CB -0.669 18.267 19.000 -0.107 0.000 0.998 145 A HN 1.241 nan 8.150 nan 0.000 0.515 146 G N -0.759 107.656 108.800 -0.643 0.000 2.353 146 G HA2 0.491 4.448 3.960 -0.005 0.000 0.308 146 G HA3 0.491 4.448 3.960 -0.005 0.000 0.308 146 G C -1.276 173.401 174.900 -0.371 0.000 1.418 146 G CA -0.215 44.691 45.100 -0.324 0.000 0.966 146 G HN 1.241 nan 8.290 nan 0.000 0.638 147 L N -2.369 118.846 121.223 -0.014 0.000 2.582 147 L HA 0.970 5.307 4.340 -0.005 0.000 0.257 147 L C -1.264 175.715 176.870 0.181 0.000 0.974 147 L CA -1.173 53.608 54.840 -0.097 0.000 0.851 147 L CB 2.558 44.481 42.059 -0.227 0.000 1.424 147 L HN 0.752 nan 8.230 nan 0.000 0.412 148 K N 2.814 123.246 120.400 0.054 0.000 2.675 148 K HA 0.566 4.883 4.320 -0.005 0.000 0.224 148 K C -2.816 173.879 176.600 0.158 0.000 1.003 148 K CA -1.395 54.990 56.287 0.164 0.000 1.034 148 K CB 1.885 34.425 32.500 0.066 0.000 1.218 148 K HN 0.428 nan 8.250 nan 0.000 0.507 149 P HA 0.138 nan 4.420 nan 0.000 0.275 149 P C -1.219 176.190 177.300 0.183 0.000 1.228 149 P CA -0.231 62.998 63.100 0.216 0.000 0.786 149 P CB 0.748 32.585 31.700 0.228 0.000 0.927 150 D N 2.245 122.730 120.400 0.141 0.000 2.363 150 D HA 0.232 4.869 4.640 -0.005 0.000 0.258 150 D C -0.765 175.608 176.300 0.122 0.000 1.259 150 D CA -0.275 53.809 54.000 0.141 0.000 0.921 150 D CB -0.288 40.586 40.800 0.124 0.000 1.201 150 D HN 0.147 nan 8.370 nan 0.000 0.524 151 I N 3.512 124.158 120.570 0.127 0.000 2.421 151 I HA 0.136 4.303 4.170 -0.005 0.000 0.291 151 I C 1.483 177.691 176.117 0.150 0.000 1.089 151 I CA -0.340 61.009 61.300 0.081 0.000 1.354 151 I CB 0.867 38.897 38.000 0.050 0.000 1.413 151 I HN 0.102 nan 8.210 nan 0.000 0.513 152 R N 6.417 127.015 120.500 0.163 0.000 2.073 152 R HA 0.053 4.390 4.340 -0.005 0.000 0.229 152 R C -0.312 176.236 176.300 0.414 0.000 1.120 152 R CA 1.164 57.430 56.100 0.278 0.000 0.967 152 R CB 0.128 30.637 30.300 0.348 0.000 0.862 152 R HN 0.795 nan 8.270 nan 0.000 0.436 153 W N -2.870 118.512 121.300 0.136 0.000 2.982 153 W HA 0.640 5.299 4.660 -0.002 0.000 0.344 153 W C -1.007 175.659 176.519 0.245 0.000 1.215 153 W CA -1.203 56.233 57.345 0.153 0.000 1.182 153 W CB 0.289 29.796 29.460 0.078 0.000 1.437 153 W HN 0.011 nan 8.180 nan 0.000 0.570 154 G N 0.640 109.643 108.800 0.340 0.000 2.571 154 G HA2 0.486 4.443 3.960 -0.005 0.000 0.304 154 G HA3 0.486 4.443 3.960 -0.005 0.000 0.304 154 G C -1.799 173.265 174.900 0.273 0.000 1.314 154 G CA -0.746 44.446 45.100 0.153 0.000 0.975 154 G HN 0.549 nan 8.290 nan 0.000 0.485 155 E N 0.746 121.031 120.200 0.141 0.000 2.277 155 E HA 0.584 4.931 4.350 -0.005 0.000 0.274 155 E C -0.017 176.563 176.600 -0.034 0.000 1.022 155 E CA -0.347 56.081 56.400 0.047 0.000 0.853 155 E CB 0.698 30.404 29.700 0.010 0.000 1.086 155 E HN 0.368 nan 8.360 nan 0.000 0.397 156 F N 1.074 121.033 119.950 0.016 0.000 2.183 156 F HA -0.341 4.184 4.527 -0.004 0.000 0.318 156 F C 0.358 176.163 175.800 0.008 0.000 0.915 156 F CA 1.172 59.143 58.000 -0.049 0.000 0.912 156 F CB -0.781 38.096 39.000 -0.205 0.000 4.135 156 F HN 0.595 nan 8.300 nan 0.000 0.137 157 D N 0.592 121.122 120.400 0.216 0.000 2.863 157 D HA 0.213 4.850 4.640 -0.005 0.000 0.323 157 D C 0.839 177.179 176.300 0.067 0.000 1.286 157 D CA -0.148 53.918 54.000 0.110 0.000 0.921 157 D CB -0.248 40.579 40.800 0.045 0.000 1.024 157 D HN 0.289 nan 8.370 nan 0.000 0.505 158 F N 2.877 122.845 119.950 0.029 0.000 2.171 158 F HA -0.219 4.305 4.527 -0.005 0.000 0.300 158 F C 1.968 177.778 175.800 0.017 0.000 1.090 158 F CA 1.501 59.492 58.000 -0.015 0.000 1.293 158 F CB 0.212 39.222 39.000 0.017 0.000 1.013 158 F HN 0.040 nan 8.300 nan 0.000 0.486 159 D N -0.003 120.332 120.400 -0.109 0.000 2.265 159 D HA -0.227 4.409 4.640 -0.005 0.000 0.208 159 D C 1.910 178.100 176.300 -0.183 0.000 0.977 159 D CA 1.285 55.209 54.000 -0.125 0.000 0.871 159 D CB -0.738 40.084 40.800 0.036 0.000 0.925 159 D HN 0.381 nan 8.370 nan 0.000 0.485 160 R N -0.448 119.942 120.500 -0.184 0.000 2.223 160 R HA 0.190 4.527 4.340 -0.005 0.000 0.198 160 R C 2.281 178.441 176.300 -0.234 0.000 0.984 160 R CA -0.274 55.733 56.100 -0.155 0.000 1.018 160 R CB 0.174 30.415 30.300 -0.097 0.000 0.945 160 R HN 0.115 nan 8.270 nan 0.000 0.479 161 I N 0.487 120.812 120.570 -0.408 0.000 2.151 161 I HA -0.267 3.900 4.170 -0.005 0.000 0.243 161 I C 0.912 176.669 176.117 -0.601 0.000 1.080 161 I CA 1.848 62.794 61.300 -0.589 0.000 1.339 161 I CB -0.442 37.002 38.000 -0.927 0.000 1.039 161 I HN 0.056 nan 8.210 nan 0.000 0.409 162 F N 0.967 120.794 119.950 -0.205 0.000 2.983 162 F HA 0.231 4.755 4.527 -0.005 0.000 0.307 162 F C 1.727 177.512 175.800 -0.025 0.000 1.218 162 F CA -0.538 57.433 58.000 -0.048 0.000 1.323 162 F CB -0.633 38.411 39.000 0.074 0.000 0.989 162 F HN 0.068 nan 8.300 nan 0.000 0.509 163 E N 0.163 120.395 120.200 0.054 0.000 2.058 163 E HA -0.214 4.133 4.350 -0.005 0.000 0.194 163 E C 1.259 177.890 176.600 0.052 0.000 0.997 163 E CA 1.756 58.169 56.400 0.022 0.000 0.801 163 E CB 0.053 29.742 29.700 -0.018 0.000 0.746 163 E HN 0.340 nan 8.360 nan 0.000 0.450 164 D N -0.181 120.262 120.400 0.072 0.000 2.097 164 D HA -0.100 4.537 4.640 -0.005 0.000 0.197 164 D C 2.000 178.360 176.300 0.101 0.000 0.984 164 D CA 1.330 55.368 54.000 0.065 0.000 0.826 164 D CB -0.743 40.095 40.800 0.063 0.000 0.973 164 D HN 0.262 nan 8.370 nan 0.000 0.460 165 G N 0.665 109.590 108.800 0.209 0.000 2.446 165 G HA2 -0.304 3.652 3.960 -0.005 0.000 0.217 165 G HA3 -0.304 3.652 3.960 -0.005 0.000 0.217 165 G C 1.734 176.803 174.900 0.282 0.000 1.168 165 G CA 0.598 45.880 45.100 0.303 0.000 0.771 165 G HN 0.220 nan 8.290 nan 0.000 0.551 166 R N 0.265 120.878 120.500 0.188 0.000 2.081 166 R HA -0.034 4.303 4.340 -0.005 0.000 0.235 166 R C 2.608 178.937 176.300 0.048 0.000 1.131 166 R CA 1.490 57.634 56.100 0.072 0.000 0.960 166 R CB -0.268 29.975 30.300 -0.096 0.000 0.856 166 R HN 0.483 nan 8.270 nan 0.000 0.436 167 E N -0.553 119.660 120.200 0.022 0.000 2.031 167 E HA -0.153 4.194 4.350 -0.005 0.000 0.193 167 E C 1.992 178.569 176.600 -0.039 0.000 0.994 167 E CA 1.814 58.207 56.400 -0.012 0.000 0.800 167 E CB -0.057 29.631 29.700 -0.021 0.000 0.752 167 E HN 0.263 nan 8.360 nan 0.000 0.447 168 T N 0.363 114.861 114.554 -0.093 0.000 2.674 168 T HA -0.117 4.230 4.350 -0.005 0.000 0.265 168 T C 1.386 175.864 174.700 -0.370 0.000 1.039 168 T CA 1.219 63.138 62.100 -0.302 0.000 1.150 168 T CB -0.247 68.307 68.868 -0.523 0.000 0.864 168 T HN 0.078 nan 8.240 nan 0.000 0.427 169 F N 0.878 120.895 119.950 0.112 0.000 2.698 169 F HA 0.396 4.920 4.527 -0.005 0.000 0.295 169 F C 1.649 177.600 175.800 0.253 0.000 1.124 169 F CA -0.514 57.607 58.000 0.201 0.000 1.426 169 F CB -0.181 38.955 39.000 0.226 0.000 1.120 169 F HN 0.146 nan 8.300 nan 0.000 0.583 170 G N 0.000 108.962 108.800 0.271 0.000 5.446 170 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 170 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 170 G CA 0.000 45.206 45.100 0.176 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925