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 1yf9_1_A DATA FIRST_RESID 13 DATA SEQUENCE SNRRREMDYM RLCNSTRKVY PSDTVAEFWV EFKGPEGTPY EDGTWMLHVQ DATA SEQUENCE LPSDYPFKSP SIGFCNRILH PNVDERSGSV CLDVINQTWT PMYQLENIFD DATA SEQUENCE VFLPQLLRYP NPSDPLNVQA AHLLHADRVG FDALLREHVS THATPQKALE DATA SEQUENCE SIPEAYRP 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.627 174.600 0.044 0.000 1.055 13 S CA 0.000 58.216 58.200 0.027 0.000 1.107 13 S CB 0.000 63.212 63.200 0.020 0.000 0.593 14 N N 2.270 121.001 118.700 0.052 0.000 2.482 14 N HA 0.400 5.138 4.740 -0.003 0.000 0.242 14 N C 0.721 176.285 175.510 0.089 0.000 1.100 14 N CA -0.184 52.918 53.050 0.087 0.000 0.946 14 N CB 0.541 39.092 38.487 0.107 0.000 1.227 14 N HN 0.476 nan 8.380 nan 0.000 0.508 15 R N 2.001 122.555 120.500 0.091 0.000 2.148 15 R HA 0.064 4.402 4.340 -0.003 0.000 0.223 15 R C 1.483 177.849 176.300 0.111 0.000 1.088 15 R CA 0.703 56.853 56.100 0.083 0.000 0.985 15 R CB 0.276 30.617 30.300 0.069 0.000 0.880 15 R HN 0.429 nan 8.270 nan 0.000 0.451 16 R N 0.626 121.217 120.500 0.152 0.000 2.075 16 R HA -0.089 4.249 4.340 -0.003 0.000 0.232 16 R C 2.182 178.657 176.300 0.292 0.000 1.126 16 R CA 1.092 57.314 56.100 0.203 0.000 0.963 16 R CB -0.502 29.915 30.300 0.196 0.000 0.858 16 R HN 0.241 nan 8.270 nan 0.000 0.435 17 R N 1.421 122.092 120.500 0.285 0.000 2.073 17 R HA -0.147 4.191 4.340 -0.003 0.000 0.234 17 R C 2.172 178.504 176.300 0.054 0.000 1.134 17 R CA 1.826 57.988 56.100 0.104 0.000 0.952 17 R CB -0.175 30.144 30.300 0.031 0.000 0.850 17 R HN 0.312 nan 8.270 nan 0.000 0.433 18 E N 0.451 120.692 120.200 0.068 0.000 2.058 18 E HA -0.299 4.049 4.350 -0.003 0.000 0.194 18 E C 2.062 178.727 176.600 0.107 0.000 0.997 18 E CA 1.801 58.242 56.400 0.067 0.000 0.801 18 E CB -0.189 29.540 29.700 0.048 0.000 0.746 18 E HN 0.449 nan 8.360 nan 0.000 0.450 19 M N 0.675 120.335 119.600 0.100 0.000 2.080 19 M HA -0.205 4.273 4.480 -0.003 0.000 0.260 19 M C 1.258 177.608 176.300 0.084 0.000 1.068 19 M CA 2.238 57.589 55.300 0.086 0.000 1.109 19 M CB -0.086 32.566 32.600 0.086 0.000 1.342 19 M HN -0.005 nan 8.290 nan 0.000 0.405 20 D N -0.684 119.793 120.400 0.129 0.000 2.149 20 D HA -0.150 4.488 4.640 -0.003 0.000 0.201 20 D C 1.700 178.024 176.300 0.040 0.000 0.972 20 D CA 1.170 55.246 54.000 0.128 0.000 0.835 20 D CB -0.583 40.379 40.800 0.269 0.000 0.966 20 D HN 0.552 nan 8.370 nan 0.000 0.476 21 Y N 1.000 121.229 120.300 -0.117 0.000 2.097 21 Y HA -0.247 4.301 4.550 -0.003 0.000 0.282 21 Y C 2.095 177.851 175.900 -0.240 0.000 1.152 21 Y CA 1.596 59.533 58.100 -0.270 0.000 1.136 21 Y CB -0.160 38.136 38.460 -0.273 0.000 0.975 21 Y HN -0.159 nan 8.280 nan 0.000 0.498 22 M N 0.197 119.724 119.600 -0.122 0.000 2.159 22 M HA -0.179 4.299 4.480 -0.003 0.000 0.263 22 M C 2.169 178.344 176.300 -0.207 0.000 1.063 22 M CA 1.648 56.840 55.300 -0.180 0.000 1.110 22 M CB -1.066 31.529 32.600 -0.008 0.000 1.374 22 M HN 0.324 nan 8.290 nan 0.000 0.411 23 R N -0.413 120.009 120.500 -0.130 0.000 2.092 23 R HA -0.101 4.237 4.340 -0.003 0.000 0.231 23 R C 2.160 178.375 176.300 -0.142 0.000 1.119 23 R CA 0.859 56.901 56.100 -0.096 0.000 0.970 23 R CB -0.405 29.878 30.300 -0.029 0.000 0.864 23 R HN 0.176 nan 8.270 nan 0.000 0.440 24 L N 0.162 121.260 121.223 -0.210 0.000 2.056 24 L HA -0.181 4.157 4.340 -0.003 0.000 0.207 24 L C 2.088 178.751 176.870 -0.345 0.000 1.078 24 L CA 1.616 56.307 54.840 -0.248 0.000 0.749 24 L CB -0.283 41.604 42.059 -0.286 0.000 0.901 24 L HN 0.224 nan 8.230 nan 0.000 0.433 25 C N -1.053 117.951 119.300 -0.493 0.000 2.450 25 C HA 0.018 4.476 4.460 -0.003 0.000 0.279 25 C C 1.514 176.347 174.990 -0.262 0.000 1.335 25 C CA -0.033 58.719 59.018 -0.444 0.000 1.749 25 C CB -1.207 26.183 27.740 -0.584 0.000 1.963 25 C HN 0.474 nan 8.230 nan 0.000 0.501 26 N N 1.452 120.027 118.700 -0.209 0.000 3.303 26 N HA 0.160 4.898 4.740 -0.003 0.000 0.304 26 N C -0.126 175.322 175.510 -0.105 0.000 1.302 26 N CA 0.132 53.104 53.050 -0.132 0.000 1.213 26 N CB -0.025 38.401 38.487 -0.102 0.000 1.481 26 N HN 0.731 nan 8.380 nan 0.000 0.546 27 S N -2.344 113.289 115.700 -0.111 0.000 2.724 27 S HA 0.239 4.707 4.470 -0.003 0.000 0.278 27 S C 0.705 175.254 174.600 -0.085 0.000 1.190 27 S CA -0.371 57.778 58.200 -0.086 0.000 0.860 27 S CB 0.310 63.459 63.200 -0.085 0.000 1.206 27 S HN 0.135 nan 8.310 nan 0.000 0.507 28 T N -1.291 113.224 114.554 -0.065 0.000 3.129 28 T HA 0.287 4.635 4.350 -0.003 0.000 0.251 28 T C 0.572 175.229 174.700 -0.071 0.000 1.117 28 T CA -0.260 61.804 62.100 -0.059 0.000 1.034 28 T CB -0.505 68.342 68.868 -0.035 0.000 0.968 28 T HN 0.612 nan 8.240 nan 0.000 0.526 29 R N 1.776 122.221 120.500 -0.093 0.000 2.694 29 R HA 0.267 4.605 4.340 -0.003 0.000 0.268 29 R C 0.016 176.223 176.300 -0.154 0.000 1.061 29 R CA -0.076 55.956 56.100 -0.113 0.000 1.133 29 R CB 0.392 30.600 30.300 -0.153 0.000 1.020 29 R HN 0.250 nan 8.270 nan 0.000 0.475 30 K N 2.410 122.725 120.400 -0.141 0.000 2.250 30 K HA 0.221 4.539 4.320 -0.003 0.000 0.280 30 K C -0.917 175.491 176.600 -0.319 0.000 1.098 30 K CA -0.260 55.887 56.287 -0.233 0.000 0.916 30 K CB 1.142 33.590 32.500 -0.088 0.000 1.209 30 K HN 0.225 nan 8.250 nan 0.000 0.461 31 V N 4.320 123.967 119.914 -0.444 0.000 2.487 31 V HA 0.294 4.412 4.120 -0.003 0.000 0.298 31 V C -1.060 174.812 176.094 -0.370 0.000 1.028 31 V CA -0.967 61.163 62.300 -0.283 0.000 0.860 31 V CB 0.893 32.550 31.823 -0.277 0.000 0.991 31 V HN 0.517 nan 8.190 nan 0.000 0.427 32 Y N 6.447 126.890 120.300 0.238 0.000 2.342 32 Y HA 0.494 5.043 4.550 -0.003 0.000 0.338 32 Y C -2.080 174.078 175.900 0.430 0.000 0.965 32 Y CA -2.916 55.360 58.100 0.292 0.000 1.159 32 Y CB 1.405 40.042 38.460 0.294 0.000 1.157 32 Y HN 0.439 nan 8.280 nan 0.000 0.486 33 P HA 0.141 nan 4.420 nan 0.000 0.276 33 P C -0.108 177.380 177.300 0.313 0.000 1.244 33 P CA -0.248 63.076 63.100 0.374 0.000 0.801 33 P CB 1.800 33.666 31.700 0.275 0.000 1.006 34 S N 0.721 116.468 115.700 0.078 0.000 2.414 34 S HA 0.188 4.656 4.470 -0.003 0.000 0.267 34 S C 0.970 175.480 174.600 -0.150 0.000 1.165 34 S CA -0.111 57.815 58.200 -0.456 0.000 1.028 34 S CB -0.397 62.527 63.200 -0.460 0.000 1.154 34 S HN 0.525 nan 8.310 nan 0.000 0.472 35 D N 0.263 120.616 120.400 -0.079 0.000 2.349 35 D HA 0.101 4.739 4.640 -0.003 0.000 0.215 35 D C 0.872 177.162 176.300 -0.016 0.000 1.016 35 D CA 0.651 54.697 54.000 0.076 0.000 0.870 35 D CB -0.530 40.374 40.800 0.174 0.000 0.917 35 D HN 0.654 nan 8.370 nan 0.000 0.524 36 T N -3.019 111.478 114.554 -0.095 0.000 2.883 36 T HA 0.379 4.727 4.350 -0.003 0.000 0.296 36 T C 1.149 175.652 174.700 -0.329 0.000 1.117 36 T CA -0.296 61.706 62.100 -0.162 0.000 1.006 36 T CB 1.885 70.684 68.868 -0.115 0.000 1.191 36 T HN -0.104 nan 8.240 nan 0.000 0.508 37 V N -0.619 119.011 119.914 -0.473 0.000 3.078 37 V HA 0.227 4.345 4.120 -0.003 0.000 0.265 37 V C 2.437 178.324 176.094 -0.345 0.000 1.122 37 V CA 1.467 63.270 62.300 -0.829 0.000 1.141 37 V CB -1.717 29.710 31.823 -0.661 0.000 0.735 37 V HN 1.030 nan 8.190 nan 0.000 0.498 38 A N 0.058 122.753 122.820 -0.209 0.000 2.119 38 A HA 0.171 4.489 4.320 -0.003 0.000 0.216 38 A C 1.095 178.564 177.584 -0.191 0.000 1.152 38 A CA 0.919 52.864 52.037 -0.153 0.000 0.708 38 A CB -0.168 18.750 19.000 -0.137 0.000 0.805 38 A HN 0.754 nan 8.150 nan 0.000 0.460 39 E N -0.955 119.146 120.200 -0.165 0.000 2.304 39 E HA 0.548 4.896 4.350 -0.003 0.000 0.277 39 E C -1.446 174.977 176.600 -0.295 0.000 0.898 39 E CA -0.729 55.438 56.400 -0.388 0.000 0.764 39 E CB 1.222 30.719 29.700 -0.339 0.000 1.216 39 E HN 0.340 nan 8.360 nan 0.000 0.419 40 F N 0.705 120.290 119.950 -0.609 0.000 2.858 40 F HA 0.656 5.181 4.527 -0.004 0.000 0.319 40 F C -1.819 173.630 175.800 -0.585 0.000 1.166 40 F CA -1.209 56.510 58.000 -0.470 0.000 0.899 40 F CB 0.972 39.986 39.000 0.024 0.000 1.332 40 F HN 0.266 nan 8.300 nan 0.000 0.461 41 W N 1.711 123.240 121.300 0.382 0.000 2.587 41 W HA 0.719 5.377 4.660 -0.003 0.000 0.324 41 W C -1.549 175.196 176.519 0.376 0.000 1.040 41 W CA -1.159 56.368 57.345 0.303 0.000 1.222 41 W CB 2.170 31.782 29.460 0.255 0.000 1.381 41 W HN 0.392 nan 8.180 nan 0.000 0.483 42 V N 1.737 121.892 119.914 0.402 0.000 2.540 42 V HA 0.173 4.291 4.120 -0.003 0.000 0.302 42 V C 0.065 176.322 176.094 0.271 0.000 1.035 42 V CA -1.050 61.381 62.300 0.218 0.000 0.873 42 V CB 1.903 33.654 31.823 -0.119 0.000 0.992 42 V HN 0.496 nan 8.190 nan 0.000 0.428 43 E N 3.340 123.707 120.200 0.279 0.000 2.360 43 E HA 0.370 4.719 4.350 -0.003 0.000 0.269 43 E C -1.641 175.143 176.600 0.307 0.000 1.022 43 E CA -0.252 56.328 56.400 0.300 0.000 0.887 43 E CB 0.883 30.747 29.700 0.272 0.000 0.990 43 E HN 0.550 nan 8.360 nan 0.000 0.426 44 F N 3.900 123.976 119.950 0.210 0.000 2.561 44 F HA 0.409 4.934 4.527 -0.004 0.000 0.313 44 F C -1.093 174.909 175.800 0.338 0.000 1.126 44 F CA -0.981 57.171 58.000 0.254 0.000 0.918 44 F CB 1.227 40.382 39.000 0.258 0.000 1.199 44 F HN 0.208 nan 8.300 nan 0.000 0.444 45 K N 4.076 124.197 120.400 -0.466 0.000 2.182 45 K HA 0.438 4.756 4.320 -0.003 0.000 0.262 45 K C 0.049 176.354 176.600 -0.492 0.000 0.957 45 K CA -0.689 55.434 56.287 -0.273 0.000 0.842 45 K CB 1.713 34.130 32.500 -0.139 0.000 1.099 45 K HN 0.872 nan 8.250 nan 0.000 0.438 46 G N 3.518 112.369 108.800 0.085 0.000 2.491 46 G HA2 0.131 4.089 3.960 -0.003 0.000 0.238 46 G HA3 0.131 4.089 3.960 -0.003 0.000 0.238 46 G C -2.169 172.794 174.900 0.105 0.000 1.277 46 G CA -0.618 44.641 45.100 0.266 0.000 0.851 46 G HN 0.284 nan 8.290 nan 0.000 0.573 47 P HA 0.135 nan 4.420 nan 0.000 0.275 47 P C -0.053 177.324 177.300 0.128 0.000 1.227 47 P CA -0.280 62.889 63.100 0.115 0.000 0.781 47 P CB 1.222 33.010 31.700 0.147 0.000 0.906 48 E N 1.159 121.411 120.200 0.088 0.000 2.413 48 E HA 0.245 4.593 4.350 -0.003 0.000 0.263 48 E C 1.040 177.690 176.600 0.083 0.000 1.015 48 E CA 0.651 57.096 56.400 0.076 0.000 0.916 48 E CB -0.288 29.444 29.700 0.054 0.000 0.947 48 E HN 0.796 nan 8.360 nan 0.000 0.440 49 G N 2.801 111.646 108.800 0.074 0.000 2.157 49 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.248 49 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.248 49 G C 0.169 175.119 174.900 0.082 0.000 0.979 49 G CA 0.465 45.606 45.100 0.068 0.000 0.650 49 G HN 0.766 nan 8.290 nan 0.000 0.529 50 T N -3.337 111.281 114.554 0.105 0.000 2.916 50 T HA 0.769 5.117 4.350 -0.003 0.000 0.292 50 T C -1.470 173.259 174.700 0.048 0.000 1.064 50 T CA -1.021 61.148 62.100 0.114 0.000 1.011 50 T CB 3.007 72.019 68.868 0.240 0.000 1.152 50 T HN -0.105 nan 8.240 nan 0.000 0.510 51 P HA -0.026 nan 4.420 nan 0.000 0.228 51 P C 0.430 177.625 177.300 -0.175 0.000 1.151 51 P CA 0.845 63.826 63.100 -0.197 0.000 0.770 51 P CB -0.284 31.186 31.700 -0.382 0.000 0.786 52 Y N 0.697 121.086 120.300 0.149 0.000 2.490 52 Y HA 0.015 4.563 4.550 -0.003 0.000 0.281 52 Y C 2.385 178.450 175.900 0.274 0.000 1.174 52 Y CA 0.071 58.354 58.100 0.304 0.000 1.295 52 Y CB -0.854 37.795 38.460 0.315 0.000 1.062 52 Y HN 0.148 nan 8.280 nan 0.000 0.522 53 E N -0.201 120.152 120.200 0.255 0.000 2.209 53 E HA -0.207 4.141 4.350 -0.003 0.000 0.196 53 E C 0.357 177.026 176.600 0.116 0.000 0.993 53 E CA 1.627 58.129 56.400 0.171 0.000 0.819 53 E CB -0.201 29.562 29.700 0.104 0.000 0.745 53 E HN 0.304 nan 8.360 nan 0.000 0.477 54 D N 1.164 121.618 120.400 0.090 0.000 2.358 54 D HA 0.146 4.784 4.640 -0.003 0.000 0.224 54 D C 0.150 176.426 176.300 -0.039 0.000 1.123 54 D CA 0.323 54.335 54.000 0.021 0.000 0.833 54 D CB 0.485 41.287 40.800 0.002 0.000 0.946 54 D HN 0.231 nan 8.370 nan 0.000 0.505 55 G N -0.374 108.413 108.800 -0.022 0.000 2.367 55 G HA2 0.473 4.431 3.960 -0.003 0.000 0.314 55 G HA3 0.473 4.431 3.960 -0.003 0.000 0.314 55 G C -0.291 174.367 174.900 -0.402 0.000 1.130 55 G CA -0.213 44.650 45.100 -0.394 0.000 0.864 55 G HN -0.105 nan 8.290 nan 0.000 0.486 56 T N 2.112 116.315 114.554 -0.585 0.000 2.824 56 T HA 0.491 4.839 4.350 -0.003 0.000 0.282 56 T C -0.921 173.566 174.700 -0.355 0.000 0.993 56 T CA -0.303 61.645 62.100 -0.253 0.000 0.967 56 T CB 1.136 69.933 68.868 -0.119 0.000 0.960 56 T HN 0.491 nan 8.240 nan 0.000 0.441 57 W N 2.125 123.601 121.300 0.292 0.000 2.882 57 W HA 0.623 5.281 4.660 -0.003 0.000 0.345 57 W C -0.429 176.242 176.519 0.254 0.000 1.125 57 W CA -1.061 56.482 57.345 0.330 0.000 1.167 57 W CB 2.094 31.876 29.460 0.536 0.000 1.431 57 W HN 0.391 nan 8.180 nan 0.000 0.543 58 M N 2.204 122.061 119.600 0.428 0.000 2.205 58 M HA 0.451 4.929 4.480 -0.003 0.000 0.344 58 M C -1.143 175.320 176.300 0.271 0.000 1.085 58 M CA -0.334 55.160 55.300 0.323 0.000 1.001 58 M CB 0.670 33.408 32.600 0.230 0.000 1.626 58 M HN 0.187 nan 8.290 nan 0.000 0.442 59 L N 4.452 125.796 121.223 0.202 0.000 2.275 59 L HA 0.385 4.723 4.340 -0.003 0.000 0.288 59 L C -0.044 176.905 176.870 0.131 0.000 1.046 59 L CA -0.568 54.285 54.840 0.022 0.000 0.805 59 L CB 1.029 43.038 42.059 -0.083 0.000 1.193 59 L HN 0.636 nan 8.230 nan 0.000 0.426 60 H N 3.769 122.800 119.070 -0.066 0.000 2.846 60 H HA 0.374 4.928 4.556 -0.003 0.000 0.278 60 H C -1.204 173.860 175.328 -0.441 0.000 1.117 60 H CA -0.717 55.136 56.048 -0.326 0.000 1.406 60 H CB 0.988 30.688 29.762 -0.103 0.000 1.445 60 H HN 0.298 nan 8.280 nan 0.000 0.469 61 V N 6.235 125.692 119.914 -0.763 0.000 2.398 61 V HA 0.199 4.317 4.120 -0.003 0.000 0.286 61 V C -0.324 175.105 176.094 -1.107 0.000 1.026 61 V CA -0.582 61.205 62.300 -0.856 0.000 0.868 61 V CB 1.657 32.981 31.823 -0.832 0.000 0.982 61 V HN 0.820 nan 8.190 nan 0.000 0.443 62 Q N 4.570 123.897 119.800 -0.788 0.000 2.337 62 Q HA 0.647 4.985 4.340 -0.003 0.000 0.270 62 Q C -1.426 174.317 176.000 -0.428 0.000 1.043 62 Q CA -0.581 54.849 55.803 -0.621 0.000 0.794 62 Q CB 2.887 31.296 28.738 -0.549 0.000 1.281 62 Q HN 0.625 nan 8.270 nan 0.000 0.446 63 L N 4.539 125.562 121.223 -0.333 0.000 2.294 63 L HA 0.515 4.853 4.340 -0.003 0.000 0.283 63 L C -2.129 174.641 176.870 -0.167 0.000 1.015 63 L CA -2.018 52.651 54.840 -0.286 0.000 0.831 63 L CB 0.941 42.764 42.059 -0.394 0.000 1.217 63 L HN 0.345 nan 8.230 nan 0.000 0.420 64 P HA 0.089 nan 4.420 nan 0.000 0.274 64 P C 0.588 177.910 177.300 0.037 0.000 1.256 64 P CA -0.464 62.615 63.100 -0.035 0.000 0.795 64 P CB 1.009 32.691 31.700 -0.031 0.000 1.038 65 S N -0.861 114.855 115.700 0.027 0.000 2.423 65 S HA -0.126 4.342 4.470 -0.003 0.000 0.231 65 S C 0.918 175.581 174.600 0.105 0.000 1.014 65 S CA 1.169 59.399 58.200 0.050 0.000 0.965 65 S CB -0.787 62.427 63.200 0.025 0.000 0.785 65 S HN 0.366 nan 8.310 nan 0.000 0.495 66 D N 0.286 120.757 120.400 0.120 0.000 2.358 66 D HA 0.235 4.873 4.640 -0.003 0.000 0.224 66 D C -0.176 176.289 176.300 0.274 0.000 1.123 66 D CA -0.383 53.724 54.000 0.180 0.000 0.833 66 D CB -0.381 40.496 40.800 0.127 0.000 0.946 66 D HN 0.549 nan 8.370 nan 0.000 0.505 67 Y N 2.176 122.535 120.300 0.100 0.000 2.702 67 Y HA 0.076 4.624 4.550 -0.002 0.000 0.336 67 Y C -1.534 174.445 175.900 0.132 0.000 1.235 67 Y CA -1.035 57.118 58.100 0.088 0.000 1.492 67 Y CB 1.001 39.478 38.460 0.028 0.000 1.308 67 Y HN -0.033 nan 8.280 nan 0.000 0.589 68 P HA 0.054 nan 4.420 nan 0.000 0.266 68 P C 0.490 177.642 177.300 -0.247 0.000 1.381 68 P CA 0.405 63.023 63.100 -0.803 0.000 0.940 68 P CB -0.188 30.967 31.700 -0.907 0.000 1.435 69 F N 0.824 120.781 119.950 0.012 0.000 2.234 69 F HA 0.036 4.561 4.527 -0.004 0.000 0.299 69 F C 1.543 177.389 175.800 0.076 0.000 1.087 69 F CA 0.986 59.020 58.000 0.056 0.000 1.340 69 F CB -0.312 38.700 39.000 0.020 0.000 1.031 69 F HN -0.148 nan 8.300 nan 0.000 0.500 70 K N 1.048 121.549 120.400 0.169 0.000 2.156 70 K HA 0.314 4.632 4.320 -0.003 0.000 0.271 70 K C 0.192 176.661 176.600 -0.219 0.000 0.995 70 K CA -0.515 55.780 56.287 0.013 0.000 0.890 70 K CB 1.018 33.526 32.500 0.013 0.000 1.073 70 K HN 0.077 nan 8.250 nan 0.000 0.454 71 S N 3.838 119.246 115.700 -0.487 0.000 2.593 71 S HA 0.344 4.812 4.470 -0.003 0.000 0.269 71 S C -2.313 171.836 174.600 -0.751 0.000 1.334 71 S CA -1.179 56.308 58.200 -1.188 0.000 1.015 71 S CB 0.569 63.200 63.200 -0.947 0.000 0.912 71 S HN 0.459 nan 8.310 nan 0.000 0.541 72 P HA 0.237 nan 4.420 nan 0.000 0.272 72 P C -0.423 176.612 177.300 -0.441 0.000 1.230 72 P CA -0.477 62.316 63.100 -0.512 0.000 0.788 72 P CB 0.499 31.913 31.700 -0.478 0.000 0.949 73 S N 0.970 116.451 115.700 -0.364 0.000 2.565 73 S HA 0.688 5.156 4.470 -0.003 0.000 0.290 73 S C -0.325 174.081 174.600 -0.323 0.000 1.150 73 S CA -0.686 57.330 58.200 -0.307 0.000 1.058 73 S CB 0.450 63.493 63.200 -0.262 0.000 1.032 73 S HN 0.207 nan 8.310 nan 0.000 0.510 74 I N 1.834 122.262 120.570 -0.237 0.000 2.499 74 I HA 0.581 4.750 4.170 -0.003 0.000 0.288 74 I C 0.350 176.392 176.117 -0.126 0.000 1.048 74 I CA -0.426 60.744 61.300 -0.217 0.000 1.062 74 I CB 1.232 39.121 38.000 -0.185 0.000 1.238 74 I HN 0.986 nan 8.210 nan 0.000 0.426 75 G N 4.989 113.726 108.800 -0.105 0.000 2.566 75 G HA2 0.635 4.593 3.960 -0.003 0.000 0.311 75 G HA3 0.635 4.593 3.960 -0.003 0.000 0.311 75 G C -1.430 173.485 174.900 0.026 0.000 1.322 75 G CA -0.367 44.757 45.100 0.039 0.000 0.969 75 G HN 0.231 nan 8.290 nan 0.000 0.490 76 F N 1.840 121.806 119.950 0.027 0.000 2.438 76 F HA 0.234 4.759 4.527 -0.004 0.000 0.360 76 F C 1.718 177.619 175.800 0.168 0.000 1.118 76 F CA -0.482 57.563 58.000 0.075 0.000 1.164 76 F CB 0.771 39.736 39.000 -0.060 0.000 1.131 76 F HN 0.454 nan 8.300 nan 0.000 0.527 77 C N 1.771 121.271 119.300 0.333 0.000 2.476 77 C HA -0.091 4.367 4.460 -0.003 0.000 0.278 77 C C 1.277 176.433 174.990 0.277 0.000 1.274 77 C CA 0.227 59.409 59.018 0.274 0.000 1.713 77 C CB -1.094 26.790 27.740 0.239 0.000 2.039 77 C HN 0.784 nan 8.230 nan 0.000 0.484 78 N N 1.501 120.418 118.700 0.363 0.000 2.493 78 N HA 0.167 4.905 4.740 -0.003 0.000 0.275 78 N C -0.720 175.084 175.510 0.491 0.000 1.186 78 N CA -0.258 53.004 53.050 0.353 0.000 0.978 78 N CB 0.221 38.870 38.487 0.269 0.000 1.184 78 N HN 0.372 nan 8.380 nan 0.000 0.487 79 R N 0.217 120.944 120.500 0.378 0.000 2.570 79 R HA 0.257 4.595 4.340 -0.003 0.000 0.277 79 R C -0.128 176.496 176.300 0.541 0.000 1.039 79 R CA 0.179 56.486 56.100 0.344 0.000 1.065 79 R CB 0.231 30.632 30.300 0.167 0.000 0.964 79 R HN 0.642 nan 8.270 nan 0.000 0.428 80 I N 3.328 124.055 120.570 0.263 0.000 2.647 80 I HA 0.300 4.468 4.170 -0.003 0.000 0.295 80 I C -1.251 174.831 176.117 -0.060 0.000 1.078 80 I CA -0.954 60.402 61.300 0.093 0.000 1.048 80 I CB 1.581 39.202 38.000 -0.633 0.000 1.239 80 I HN 0.449 nan 8.210 nan 0.000 0.421 81 L N 7.140 128.340 121.223 -0.038 0.000 2.276 81 L HA 0.552 4.890 4.340 -0.003 0.000 0.286 81 L C -0.722 176.227 176.870 0.131 0.000 1.024 81 L CA -0.465 54.347 54.840 -0.046 0.000 0.826 81 L CB 0.719 42.677 42.059 -0.169 0.000 1.211 81 L HN 0.540 nan 8.230 nan 0.000 0.422 82 H N 4.691 123.733 119.070 -0.047 0.000 3.123 82 H HA 0.198 4.752 4.556 -0.003 0.000 0.346 82 H C -2.574 172.705 175.328 -0.082 0.000 1.138 82 H CA -1.218 54.802 56.048 -0.048 0.000 1.273 82 H CB 3.252 32.846 29.762 -0.279 0.000 1.926 82 H HN 0.175 nan 8.280 nan 0.000 0.524 83 P HA -0.092 nan 4.420 nan 0.000 0.217 83 P C 0.201 177.503 177.300 0.002 0.000 1.148 83 P CA 1.599 64.599 63.100 -0.167 0.000 0.828 83 P CB 0.271 31.789 31.700 -0.303 0.000 0.783 84 N N -1.686 117.143 118.700 0.214 0.000 2.268 84 N HA 0.122 4.860 4.740 -0.003 0.000 0.204 84 N C -0.760 174.779 175.510 0.049 0.000 1.124 84 N CA -0.124 53.007 53.050 0.136 0.000 0.838 84 N CB 0.418 38.986 38.487 0.136 0.000 0.994 84 N HN -0.052 nan 8.380 nan 0.000 0.489 85 V N 0.655 120.588 119.914 0.032 0.000 2.531 85 V HA 0.148 4.266 4.120 -0.003 0.000 0.301 85 V C -0.661 175.418 176.094 -0.026 0.000 1.034 85 V CA -1.072 61.197 62.300 -0.052 0.000 0.865 85 V CB 1.789 33.477 31.823 -0.225 0.000 0.995 85 V HN 0.042 nan 8.190 nan 0.000 0.424 86 D N 2.902 123.299 120.400 -0.005 0.000 2.358 86 D HA 0.060 4.698 4.640 -0.003 0.000 0.258 86 D C 1.132 177.437 176.300 0.009 0.000 1.223 86 D CA 0.290 54.291 54.000 0.002 0.000 0.886 86 D CB 1.099 41.906 40.800 0.013 0.000 1.120 86 D HN 0.727 nan 8.370 nan 0.000 0.482 87 E N 4.127 124.326 120.200 -0.000 0.000 2.072 87 E HA -0.230 4.118 4.350 -0.003 0.000 0.191 87 E C 1.732 178.358 176.600 0.044 0.000 0.985 87 E CA 0.504 56.912 56.400 0.013 0.000 0.801 87 E CB 0.169 29.866 29.700 -0.005 0.000 0.750 87 E HN 0.496 nan 8.360 nan 0.000 0.452 88 R N 0.368 120.889 120.500 0.035 0.000 2.080 88 R HA -0.138 4.200 4.340 -0.003 0.000 0.236 88 R C 2.587 178.922 176.300 0.059 0.000 1.137 88 R CA 2.088 58.213 56.100 0.043 0.000 0.943 88 R CB -0.318 30.000 30.300 0.030 0.000 0.846 88 R HN 0.242 nan 8.270 nan 0.000 0.431 89 S N -1.817 113.917 115.700 0.057 0.000 2.478 89 S HA 0.102 4.570 4.470 -0.003 0.000 0.222 89 S C 1.439 176.100 174.600 0.102 0.000 1.008 89 S CA 0.769 59.011 58.200 0.071 0.000 0.928 89 S CB 0.606 63.839 63.200 0.055 0.000 0.781 89 S HN 0.636 nan 8.310 nan 0.000 0.518 90 G N 1.369 110.234 108.800 0.107 0.000 2.199 90 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.254 90 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.254 90 G C 0.231 175.226 174.900 0.158 0.000 0.982 90 G CA 0.325 45.523 45.100 0.164 0.000 0.632 90 G HN 1.516 nan 8.290 nan 0.000 0.529 91 S N -0.001 115.755 115.700 0.093 0.000 2.528 91 S HA 0.625 5.094 4.470 -0.003 0.000 0.277 91 S C 0.396 175.028 174.600 0.053 0.000 1.297 91 S CA -0.185 58.053 58.200 0.064 0.000 1.052 91 S CB 2.152 65.370 63.200 0.029 0.000 0.917 91 S HN 1.035 nan 8.310 nan 0.000 0.492 92 V N 3.586 123.532 119.914 0.054 0.000 2.555 92 V HA 0.110 4.229 4.120 -0.003 0.000 0.286 92 V C 1.173 177.280 176.094 0.021 0.000 1.044 92 V CA -0.955 61.370 62.300 0.043 0.000 1.026 92 V CB 0.520 32.388 31.823 0.076 0.000 0.981 92 V HN 1.188 nan 8.190 nan 0.000 0.480 93 C N 6.328 125.642 119.300 0.024 0.000 2.437 93 C HA 0.009 4.467 4.460 -0.003 0.000 0.399 93 C C 1.863 176.860 174.990 0.012 0.000 1.478 93 C CA 0.201 59.230 59.018 0.020 0.000 1.538 93 C CB -1.206 26.553 27.740 0.032 0.000 2.506 93 C HN 0.952 nan 8.230 nan 0.000 0.603 94 L N 5.058 126.271 121.223 -0.017 0.000 2.083 94 L HA 0.002 4.340 4.340 -0.003 0.000 0.209 94 L C 2.026 178.874 176.870 -0.036 0.000 1.083 94 L CA 2.124 56.936 54.840 -0.047 0.000 0.752 94 L CB -0.605 41.422 42.059 -0.053 0.000 0.899 94 L HN 0.754 nan 8.230 nan 0.000 0.433 95 D N -0.364 120.030 120.400 -0.010 0.000 2.117 95 D HA -0.173 4.465 4.640 -0.003 0.000 0.197 95 D C 2.390 178.701 176.300 0.019 0.000 0.987 95 D CA 1.940 55.941 54.000 0.002 0.000 0.829 95 D CB -0.527 40.279 40.800 0.012 0.000 0.961 95 D HN 0.471 nan 8.370 nan 0.000 0.460 96 V N -0.218 119.728 119.914 0.052 0.000 2.358 96 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 96 V C 2.340 178.501 176.094 0.113 0.000 1.047 96 V CA 1.112 63.484 62.300 0.120 0.000 1.035 96 V CB -0.825 31.099 31.823 0.168 0.000 0.658 96 V HN 0.083 nan 8.190 nan 0.000 0.452 97 I N 1.188 121.762 120.570 0.008 0.000 2.163 97 I HA -0.214 3.954 4.170 -0.003 0.000 0.243 97 I C 2.540 178.502 176.117 -0.258 0.000 1.085 97 I CA 2.112 63.223 61.300 -0.316 0.000 1.347 97 I CB -0.682 37.131 38.000 -0.312 0.000 1.044 97 I HN 0.367 nan 8.210 nan 0.000 0.408 98 N N 0.536 119.164 118.700 -0.119 0.000 2.453 98 N HA -0.155 4.583 4.740 -0.003 0.000 0.183 98 N C 1.733 177.221 175.510 -0.038 0.000 1.041 98 N CA 0.882 53.898 53.050 -0.057 0.000 0.900 98 N CB -0.125 38.341 38.487 -0.034 0.000 0.961 98 N HN 0.524 nan 8.380 nan 0.000 0.443 99 Q N -0.678 119.103 119.800 -0.032 0.000 2.230 99 Q HA 0.004 4.342 4.340 -0.003 0.000 0.202 99 Q C 1.171 177.148 176.000 -0.040 0.000 0.963 99 Q CA 1.129 56.928 55.803 -0.008 0.000 0.866 99 Q CB 0.173 28.934 28.738 0.038 0.000 0.931 99 Q HN 0.326 nan 8.270 nan 0.000 0.452 100 T N -0.731 113.748 114.554 -0.124 0.000 3.021 100 T HA -0.040 4.308 4.350 -0.003 0.000 0.245 100 T C 0.174 174.635 174.700 -0.398 0.000 1.028 100 T CA -0.300 61.664 62.100 -0.227 0.000 1.139 100 T CB 0.024 68.695 68.868 -0.328 0.000 0.884 100 T HN 0.327 nan 8.240 nan 0.000 0.457 101 W N 4.866 125.809 121.300 -0.595 0.000 2.223 101 W HA 0.297 4.958 4.660 0.001 0.000 0.334 101 W C -0.078 176.274 176.519 -0.278 0.000 1.334 101 W CA 0.539 57.544 57.345 -0.565 0.000 1.246 101 W CB 0.249 29.433 29.460 -0.459 0.000 1.184 101 W HN 0.161 nan 8.180 nan 0.000 0.563 102 T N 2.497 116.529 114.554 -0.870 0.000 2.865 102 T HA 0.385 4.733 4.350 -0.003 0.000 0.294 102 T C -2.237 171.950 174.700 -0.854 0.000 1.119 102 T CA -1.641 60.130 62.100 -0.548 0.000 1.007 102 T CB 2.253 70.949 68.868 -0.288 0.000 1.225 102 T HN 0.139 nan 8.240 nan 0.000 0.515 103 P HA -0.007 nan 4.420 nan 0.000 0.225 103 P C 1.400 178.386 177.300 -0.523 0.000 1.148 103 P CA 0.913 63.693 63.100 -0.534 0.000 0.779 103 P CB -0.108 31.250 31.700 -0.570 0.000 0.780 104 M N -4.196 115.146 119.600 -0.430 0.000 2.428 104 M HA 0.153 4.631 4.480 -0.003 0.000 0.239 104 M C 0.401 176.481 176.300 -0.367 0.000 1.121 104 M CA -0.226 54.877 55.300 -0.329 0.000 1.019 104 M CB -1.081 31.388 32.600 -0.218 0.000 1.485 104 M HN -0.146 nan 8.290 nan 0.000 0.484 105 Y N 3.569 123.436 120.300 -0.721 0.000 2.497 105 Y HA 0.136 4.684 4.550 -0.003 0.000 0.334 105 Y C 0.643 176.215 175.900 -0.546 0.000 1.199 105 Y CA 0.202 57.866 58.100 -0.728 0.000 1.425 105 Y CB 0.541 38.295 38.460 -1.176 0.000 1.291 105 Y HN 0.324 nan 8.280 nan 0.000 0.562 106 Q N 5.538 124.942 119.800 -0.659 0.000 2.294 106 Q HA 0.178 4.516 4.340 -0.003 0.000 0.257 106 Q C 0.384 176.361 176.000 -0.038 0.000 0.955 106 Q CA -0.546 55.090 55.803 -0.279 0.000 0.936 106 Q CB 1.174 29.759 28.738 -0.255 0.000 1.188 106 Q HN 0.955 nan 8.270 nan 0.000 0.420 107 L N 4.345 125.720 121.223 0.254 0.000 2.081 107 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 107 L C 1.384 178.461 176.870 0.344 0.000 1.080 107 L CA 2.047 57.157 54.840 0.451 0.000 0.754 107 L CB -0.218 42.137 42.059 0.493 0.000 0.893 107 L HN 0.819 nan 8.230 nan 0.000 0.433 108 E N -0.336 120.030 120.200 0.278 0.000 2.160 108 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 108 E C 1.880 178.649 176.600 0.281 0.000 0.991 108 E CA 1.150 57.752 56.400 0.336 0.000 0.810 108 E CB -0.297 29.514 29.700 0.185 0.000 0.742 108 E HN 0.499 nan 8.360 nan 0.000 0.466 109 N N 0.166 118.943 118.700 0.127 0.000 2.453 109 N HA -0.085 4.653 4.740 -0.003 0.000 0.183 109 N C 1.338 177.020 175.510 0.288 0.000 1.041 109 N CA 0.471 53.594 53.050 0.121 0.000 0.900 109 N CB 0.002 38.381 38.487 -0.179 0.000 0.961 109 N HN 0.169 nan 8.380 nan 0.000 0.443 110 I N 0.270 120.978 120.570 0.229 0.000 2.208 110 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 110 I C 1.480 177.511 176.117 -0.143 0.000 1.097 110 I CA 1.326 62.611 61.300 -0.024 0.000 1.363 110 I CB -0.924 36.773 38.000 -0.504 0.000 1.051 110 I HN 0.007 nan 8.210 nan 0.000 0.413 111 F N 0.617 120.737 119.950 0.283 0.000 2.387 111 F HA 0.002 4.527 4.527 -0.003 0.000 0.294 111 F C 2.129 178.133 175.800 0.340 0.000 1.093 111 F CA 0.443 58.621 58.000 0.298 0.000 1.420 111 F CB -0.594 38.570 39.000 0.274 0.000 1.086 111 F HN 0.048 nan 8.300 nan 0.000 0.531 112 D N -0.505 120.131 120.400 0.394 0.000 2.305 112 D HA 0.044 4.683 4.640 -0.003 0.000 0.206 112 D C 2.024 178.466 176.300 0.236 0.000 0.974 112 D CA 0.924 55.096 54.000 0.286 0.000 0.871 112 D CB 0.343 41.268 40.800 0.207 0.000 0.947 112 D HN 0.166 nan 8.370 nan 0.000 0.516 113 V N -0.376 119.686 119.914 0.246 0.000 3.161 113 V HA 0.031 4.149 4.120 -0.003 0.000 0.221 113 V C 1.629 177.864 176.094 0.236 0.000 1.296 113 V CA -0.166 62.266 62.300 0.219 0.000 1.306 113 V CB -0.347 31.598 31.823 0.203 0.000 1.171 113 V HN -0.023 nan 8.190 nan 0.000 0.513 114 F N 1.390 121.424 119.950 0.141 0.000 2.069 114 F HA -0.144 4.381 4.527 -0.004 0.000 0.298 114 F C 1.931 177.747 175.800 0.027 0.000 1.113 114 F CA 2.085 60.130 58.000 0.076 0.000 1.214 114 F CB -0.307 38.714 39.000 0.035 0.000 0.978 114 F HN 0.012 nan 8.300 nan 0.000 0.474 115 L N 0.004 121.101 121.223 -0.209 0.000 2.044 115 L HA -0.089 4.249 4.340 -0.003 0.000 0.205 115 L C -0.425 176.407 176.870 -0.063 0.000 1.075 115 L CA 1.066 55.683 54.840 -0.370 0.000 0.747 115 L CB -2.016 39.761 42.059 -0.471 0.000 0.903 115 L HN 0.115 nan 8.230 nan 0.000 0.435 116 P HA -0.182 nan 4.420 nan 0.000 0.215 116 P C 1.502 178.859 177.300 0.095 0.000 1.153 116 P CA 1.162 64.407 63.100 0.241 0.000 0.853 116 P CB -0.011 31.831 31.700 0.236 0.000 0.788 117 Q N -0.908 118.917 119.800 0.043 0.000 2.084 117 Q HA -0.141 4.197 4.340 -0.003 0.000 0.202 117 Q C 2.166 178.156 176.000 -0.017 0.000 0.978 117 Q CA 1.101 56.924 55.803 0.034 0.000 0.844 117 Q CB -1.304 27.465 28.738 0.051 0.000 0.898 117 Q HN 0.229 nan 8.270 nan 0.000 0.426 118 L N 0.318 121.426 121.223 -0.192 0.000 2.079 118 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 118 L C 1.947 178.769 176.870 -0.081 0.000 1.081 118 L CA 1.356 56.049 54.840 -0.245 0.000 0.752 118 L CB -0.520 41.164 42.059 -0.625 0.000 0.896 118 L HN 0.119 nan 8.230 nan 0.000 0.433 119 L N -0.820 120.318 121.223 -0.141 0.000 2.291 119 L HA -0.048 4.290 4.340 -0.003 0.000 0.214 119 L C 2.581 179.586 176.870 0.225 0.000 1.120 119 L CA 1.259 56.053 54.840 -0.077 0.000 0.799 119 L CB -0.681 41.208 42.059 -0.284 0.000 0.925 119 L HN 0.214 nan 8.230 nan 0.000 0.446 120 R N -1.951 118.663 120.500 0.192 0.000 2.092 120 R HA -0.056 4.282 4.340 -0.003 0.000 0.231 120 R C -0.267 176.225 176.300 0.320 0.000 1.119 120 R CA 0.929 57.172 56.100 0.238 0.000 0.970 120 R CB 0.026 30.433 30.300 0.179 0.000 0.864 120 R HN 0.162 nan 8.270 nan 0.000 0.440 121 Y N -0.153 120.222 120.300 0.125 0.000 2.424 121 Y HA 0.217 4.765 4.550 -0.003 0.000 0.323 121 Y C -2.552 173.404 175.900 0.094 0.000 1.174 121 Y CA -2.820 55.337 58.100 0.095 0.000 1.060 121 Y CB 1.679 40.175 38.460 0.060 0.000 1.314 121 Y HN -0.139 nan 8.280 nan 0.000 0.439 122 P HA -0.011 nan 4.420 nan 0.000 0.269 122 P C -0.629 176.676 177.300 0.009 0.000 1.217 122 P CA 0.094 63.105 63.100 -0.148 0.000 0.783 122 P CB 0.749 32.193 31.700 -0.427 0.000 0.898 123 N N 2.209 120.946 118.700 0.062 0.000 2.530 123 N HA 0.073 4.811 4.740 -0.003 0.000 0.273 123 N C -1.450 174.099 175.510 0.064 0.000 1.173 123 N CA -1.637 51.463 53.050 0.083 0.000 0.967 123 N CB 0.674 39.214 38.487 0.088 0.000 1.109 123 N HN 0.209 nan 8.380 nan 0.000 0.453 124 P HA -0.047 nan 4.420 nan 0.000 0.239 124 P C 0.451 177.786 177.300 0.058 0.000 1.184 124 P CA 0.226 63.374 63.100 0.079 0.000 0.760 124 P CB 0.045 31.799 31.700 0.089 0.000 0.884 125 S N 1.085 116.817 115.700 0.053 0.000 2.558 125 S HA -0.031 4.437 4.470 -0.003 0.000 0.287 125 S C 0.269 174.890 174.600 0.035 0.000 1.321 125 S CA -0.272 57.953 58.200 0.042 0.000 1.048 125 S CB -0.440 62.787 63.200 0.044 0.000 0.844 125 S HN 0.040 nan 8.310 nan 0.000 0.512 126 D N 5.314 125.730 120.400 0.028 0.000 2.662 126 D HA 0.062 4.700 4.640 -0.003 0.000 0.237 126 D C -1.867 174.445 176.300 0.020 0.000 1.154 126 D CA -0.329 53.686 54.000 0.024 0.000 0.861 126 D CB 0.202 41.012 40.800 0.018 0.000 1.146 126 D HN 0.416 nan 8.370 nan 0.000 0.518 127 P HA 0.017 nan 4.420 nan 0.000 0.268 127 P C 0.994 178.293 177.300 -0.002 0.000 1.204 127 P CA -0.230 62.872 63.100 0.004 0.000 0.768 127 P CB 1.077 32.775 31.700 -0.004 0.000 0.842 128 L N 1.105 122.326 121.223 -0.002 0.000 2.131 128 L HA -0.012 4.326 4.340 -0.003 0.000 0.206 128 L C 1.264 178.122 176.870 -0.021 0.000 1.087 128 L CA 1.098 55.934 54.840 -0.007 0.000 0.767 128 L CB -0.373 41.686 42.059 0.001 0.000 0.917 128 L HN 0.430 nan 8.230 nan 0.000 0.441 129 N N -0.123 118.559 118.700 -0.030 0.000 2.699 129 N HA 0.118 4.856 4.740 -0.003 0.000 0.232 129 N C 0.583 176.047 175.510 -0.076 0.000 1.027 129 N CA -0.064 52.956 53.050 -0.050 0.000 0.920 129 N CB 1.401 39.862 38.487 -0.044 0.000 1.148 129 N HN -0.187 nan 8.380 nan 0.000 0.509 130 V N 3.108 122.969 119.914 -0.089 0.000 2.515 130 V HA -0.225 3.893 4.120 -0.003 0.000 0.250 130 V C 2.133 178.098 176.094 -0.216 0.000 1.058 130 V CA 1.605 63.831 62.300 -0.125 0.000 1.064 130 V CB -0.446 31.280 31.823 -0.162 0.000 0.675 130 V HN 0.619 nan 8.190 nan 0.000 0.461 131 Q N 0.343 120.022 119.800 -0.201 0.000 2.030 131 Q HA -0.205 4.133 4.340 -0.003 0.000 0.204 131 Q C 2.478 178.371 176.000 -0.178 0.000 0.986 131 Q CA 2.044 57.738 55.803 -0.183 0.000 0.843 131 Q CB -0.492 28.180 28.738 -0.109 0.000 0.904 131 Q HN 0.662 nan 8.270 nan 0.000 0.420 132 A N 1.031 123.738 122.820 -0.189 0.000 1.902 132 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 132 A C 2.317 179.554 177.584 -0.578 0.000 1.181 132 A CA 1.598 53.410 52.037 -0.374 0.000 0.623 132 A CB -0.911 18.020 19.000 -0.115 0.000 0.818 132 A HN 0.412 nan 8.150 nan 0.000 0.443 133 A N -0.890 121.755 122.820 -0.292 0.000 1.908 133 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 133 A C 2.034 179.570 177.584 -0.080 0.000 1.181 133 A CA 1.693 53.602 52.037 -0.213 0.000 0.627 133 A CB -1.060 17.957 19.000 0.028 0.000 0.818 133 A HN 0.755 nan 8.150 nan 0.000 0.445 134 H N -0.809 118.170 119.070 -0.152 0.000 2.357 134 H HA -0.017 4.537 4.556 -0.003 0.000 0.301 134 H C 2.074 177.304 175.328 -0.163 0.000 1.082 134 H CA 1.334 57.340 56.048 -0.070 0.000 1.342 134 H CB -0.075 29.648 29.762 -0.065 0.000 1.389 134 H HN 0.384 nan 8.280 nan 0.000 0.511 135 L N 0.301 121.396 121.223 -0.213 0.000 2.046 135 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 135 L C 2.622 179.239 176.870 -0.422 0.000 1.077 135 L CA 0.508 55.155 54.840 -0.322 0.000 0.747 135 L CB -0.258 41.544 42.059 -0.428 0.000 0.896 135 L HN 0.193 nan 8.230 nan 0.000 0.432 136 L N -0.613 120.146 121.223 -0.773 0.000 2.046 136 L HA -0.243 4.095 4.340 -0.003 0.000 0.208 136 L C 2.364 179.080 176.870 -0.256 0.000 1.077 136 L CA 1.968 56.491 54.840 -0.529 0.000 0.747 136 L CB -0.587 41.061 42.059 -0.685 0.000 0.896 136 L HN 0.222 nan 8.230 nan 0.000 0.432 137 H N -1.051 117.932 119.070 -0.145 0.000 2.395 137 H HA 0.055 4.609 4.556 -0.003 0.000 0.299 137 H C 2.136 177.428 175.328 -0.060 0.000 1.070 137 H CA 1.123 57.123 56.048 -0.080 0.000 1.356 137 H CB -0.051 29.639 29.762 -0.120 0.000 1.401 137 H HN 0.528 nan 8.280 nan 0.000 0.524 138 A N -0.055 122.791 122.820 0.043 0.000 1.898 138 A HA -0.048 4.270 4.320 -0.003 0.000 0.214 138 A C 0.440 178.042 177.584 0.029 0.000 1.183 138 A CA 1.389 53.440 52.037 0.023 0.000 0.622 138 A CB 0.479 19.483 19.000 0.007 0.000 0.824 138 A HN 0.366 nan 8.150 nan 0.000 0.444 139 D N -2.091 118.328 120.400 0.032 0.000 2.362 139 D HA 0.144 4.782 4.640 -0.003 0.000 0.232 139 D C 0.604 176.958 176.300 0.091 0.000 1.329 139 D CA -0.473 53.560 54.000 0.055 0.000 0.944 139 D CB 0.342 41.175 40.800 0.055 0.000 1.471 139 D HN 0.074 nan 8.370 nan 0.000 0.533 140 R N 2.026 122.583 120.500 0.094 0.000 2.096 140 R HA -0.057 4.281 4.340 -0.003 0.000 0.235 140 R C 1.188 177.570 176.300 0.136 0.000 1.127 140 R CA 1.250 57.435 56.100 0.141 0.000 0.968 140 R CB 0.081 30.458 30.300 0.128 0.000 0.861 140 R HN 0.348 nan 8.270 nan 0.000 0.440 141 V N -0.061 119.906 119.914 0.088 0.000 2.307 141 V HA -0.144 3.974 4.120 -0.003 0.000 0.245 141 V C 2.469 178.596 176.094 0.055 0.000 1.045 141 V CA 2.014 64.348 62.300 0.058 0.000 1.024 141 V CB -0.947 30.901 31.823 0.042 0.000 0.651 141 V HN 0.562 nan 8.190 nan 0.000 0.449 142 G N -0.885 107.960 108.800 0.075 0.000 2.418 142 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.217 142 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.217 142 G C 1.553 176.520 174.900 0.111 0.000 1.158 142 G CA 0.948 46.094 45.100 0.077 0.000 0.771 142 G HN 0.462 nan 8.290 nan 0.000 0.545 143 F N 2.097 122.034 119.950 -0.021 0.000 2.146 143 F HA -0.007 4.518 4.527 -0.004 0.000 0.298 143 F C 2.090 177.854 175.800 -0.060 0.000 1.096 143 F CA 1.485 59.460 58.000 -0.042 0.000 1.275 143 F CB -0.183 38.782 39.000 -0.058 0.000 1.008 143 F HN 0.079 nan 8.300 nan 0.000 0.480 144 D N 0.360 120.672 120.400 -0.146 0.000 2.144 144 D HA -0.135 4.503 4.640 -0.003 0.000 0.199 144 D C 2.369 178.541 176.300 -0.212 0.000 0.984 144 D CA 1.407 55.255 54.000 -0.253 0.000 0.834 144 D CB -0.582 40.157 40.800 -0.101 0.000 0.955 144 D HN 0.373 nan 8.370 nan 0.000 0.465 145 A N 0.672 123.426 122.820 -0.111 0.000 1.930 145 A HA -0.079 4.240 4.320 -0.003 0.000 0.217 145 A C 2.230 179.764 177.584 -0.084 0.000 1.175 145 A CA 0.814 52.807 52.037 -0.073 0.000 0.627 145 A CB -0.730 18.255 19.000 -0.024 0.000 0.815 145 A HN 0.312 nan 8.150 nan 0.000 0.443 146 L N -1.053 120.110 121.223 -0.099 0.000 2.046 146 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 146 L C 2.282 179.073 176.870 -0.133 0.000 1.077 146 L CA 1.284 56.081 54.840 -0.072 0.000 0.747 146 L CB -0.252 41.799 42.059 -0.014 0.000 0.896 146 L HN 0.279 nan 8.230 nan 0.000 0.432 147 L N 0.395 121.403 121.223 -0.357 0.000 2.012 147 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 147 L C 2.820 179.598 176.870 -0.153 0.000 1.073 147 L CA 2.041 56.652 54.840 -0.382 0.000 0.748 147 L CB -1.059 40.552 42.059 -0.747 0.000 0.891 147 L HN 0.343 nan 8.230 nan 0.000 0.431 148 R N -0.182 120.226 120.500 -0.154 0.000 2.091 148 R HA -0.220 4.118 4.340 -0.003 0.000 0.238 148 R C 2.235 178.532 176.300 -0.005 0.000 1.136 148 R CA 1.732 57.791 56.100 -0.069 0.000 0.959 148 R CB -0.321 29.936 30.300 -0.071 0.000 0.856 148 R HN 0.377 nan 8.270 nan 0.000 0.437 149 E N -0.866 119.338 120.200 0.007 0.000 2.072 149 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 149 E C 1.785 178.433 176.600 0.079 0.000 0.985 149 E CA 1.839 58.257 56.400 0.030 0.000 0.801 149 E CB -0.388 29.329 29.700 0.029 0.000 0.750 149 E HN 0.625 nan 8.360 nan 0.000 0.452 150 H N -0.740 118.366 119.070 0.060 0.000 2.319 150 H HA -0.064 4.490 4.556 -0.003 0.000 0.299 150 H C 1.902 177.369 175.328 0.230 0.000 1.092 150 H CA 2.124 58.286 56.048 0.189 0.000 1.302 150 H CB -0.133 29.718 29.762 0.149 0.000 1.373 150 H HN 0.091 nan 8.280 nan 0.000 0.497 151 V N 0.266 120.343 119.914 0.272 0.000 2.343 151 V HA -0.272 3.846 4.120 -0.003 0.000 0.247 151 V C 2.640 178.742 176.094 0.013 0.000 1.051 151 V CA 1.929 64.355 62.300 0.211 0.000 1.036 151 V CB -0.731 31.237 31.823 0.241 0.000 0.654 151 V HN 0.738 nan 8.190 nan 0.000 0.451 152 S N -1.182 114.510 115.700 -0.012 0.000 2.423 152 S HA -0.202 4.266 4.470 -0.003 0.000 0.231 152 S C 1.977 176.502 174.600 -0.125 0.000 1.014 152 S CA 1.930 60.090 58.200 -0.066 0.000 0.965 152 S CB -0.375 62.795 63.200 -0.049 0.000 0.785 152 S HN 0.595 nan 8.310 nan 0.000 0.495 153 T N -0.136 114.307 114.554 -0.185 0.000 3.033 153 T HA 0.146 4.494 4.350 -0.003 0.000 0.248 153 T C 1.308 175.733 174.700 -0.458 0.000 1.040 153 T CA 0.686 62.576 62.100 -0.350 0.000 1.133 153 T CB -0.263 68.329 68.868 -0.460 0.000 0.895 153 T HN 0.680 nan 8.240 nan 0.000 0.465 154 H N -0.106 118.846 119.070 -0.198 0.000 2.654 154 H HA 0.606 5.160 4.556 -0.003 0.000 0.264 154 H C 1.222 176.465 175.328 -0.142 0.000 0.954 154 H CA 0.515 56.471 56.048 -0.154 0.000 1.199 154 H CB 0.472 30.116 29.762 -0.197 0.000 1.446 154 H HN 0.341 nan 8.280 nan 0.000 0.516 155 A N 1.327 124.056 122.820 -0.152 0.000 3.106 155 A HA 0.231 4.549 4.320 -0.003 0.000 0.306 155 A C 0.475 177.826 177.584 -0.388 0.000 1.192 155 A CA -0.472 51.267 52.037 -0.497 0.000 0.994 155 A CB -0.853 17.527 19.000 -1.033 0.000 1.107 155 A HN 0.303 nan 8.150 nan 0.000 0.585 156 T N -3.146 111.272 114.554 -0.228 0.000 2.899 156 T HA 0.419 4.767 4.350 -0.003 0.000 0.284 156 T C -1.810 172.805 174.700 -0.142 0.000 1.004 156 T CA -1.570 60.430 62.100 -0.166 0.000 1.043 156 T CB 1.087 69.882 68.868 -0.122 0.000 1.013 156 T HN 0.014 nan 8.240 nan 0.000 0.518 157 P HA -0.168 nan 4.420 nan 0.000 0.218 157 P C 1.847 179.114 177.300 -0.055 0.000 1.148 157 P CA 1.063 64.126 63.100 -0.063 0.000 0.822 157 P CB 0.029 31.706 31.700 -0.040 0.000 0.784 158 Q N 0.194 119.957 119.800 -0.062 0.000 2.046 158 Q HA -0.119 4.219 4.340 -0.003 0.000 0.200 158 Q C 1.871 177.835 176.000 -0.060 0.000 0.975 158 Q CA 1.456 57.225 55.803 -0.057 0.000 0.836 158 Q CB -1.048 27.657 28.738 -0.055 0.000 0.896 158 Q HN 0.324 nan 8.270 nan 0.000 0.428 159 K N 0.908 121.271 120.400 -0.063 0.000 2.147 159 K HA -0.001 4.318 4.320 -0.003 0.000 0.205 159 K C 2.210 178.796 176.600 -0.023 0.000 1.049 159 K CA 1.030 57.292 56.287 -0.041 0.000 0.936 159 K CB -0.146 32.332 32.500 -0.036 0.000 0.722 159 K HN 0.251 nan 8.250 nan 0.000 0.446 160 A N 1.373 124.173 122.820 -0.034 0.000 1.877 160 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 160 A C 2.081 179.642 177.584 -0.038 0.000 1.186 160 A CA 1.161 53.204 52.037 0.010 0.000 0.620 160 A CB -0.548 18.468 19.000 0.026 0.000 0.822 160 A HN 0.192 nan 8.150 nan 0.000 0.443 161 L N 0.142 121.317 121.223 -0.080 0.000 2.046 161 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 161 L C 2.231 178.999 176.870 -0.170 0.000 1.077 161 L CA 2.309 57.054 54.840 -0.159 0.000 0.747 161 L CB -0.551 41.434 42.059 -0.124 0.000 0.896 161 L HN 0.522 nan 8.230 nan 0.000 0.432 162 E N -1.331 118.802 120.200 -0.111 0.000 2.338 162 E HA -0.138 4.210 4.350 -0.003 0.000 0.197 162 E C 1.981 178.518 176.600 -0.104 0.000 1.007 162 E CA 0.956 57.295 56.400 -0.102 0.000 0.849 162 E CB -0.111 29.550 29.700 -0.066 0.000 0.774 162 E HN 0.636 nan 8.360 nan 0.000 0.506 163 S N 0.293 115.941 115.700 -0.086 0.000 2.603 163 S HA 0.039 4.507 4.470 -0.003 0.000 0.220 163 S C 0.817 175.318 174.600 -0.165 0.000 0.967 163 S CA -0.181 57.983 58.200 -0.061 0.000 0.920 163 S CB -0.261 62.961 63.200 0.038 0.000 0.773 163 S HN 0.048 nan 8.310 nan 0.000 0.529 164 I N 2.998 123.387 120.570 -0.301 0.000 2.496 164 I HA 0.264 4.432 4.170 -0.003 0.000 0.285 164 I C -2.335 173.494 176.117 -0.481 0.000 1.080 164 I CA -2.555 58.385 61.300 -0.600 0.000 1.404 164 I CB 0.576 38.185 38.000 -0.652 0.000 1.403 164 I HN -0.026 nan 8.210 nan 0.000 0.539 165 P HA -0.104 nan 4.420 nan 0.000 0.263 165 P C 0.536 177.671 177.300 -0.275 0.000 1.175 165 P CA 0.170 63.093 63.100 -0.295 0.000 0.761 165 P CB 0.408 31.998 31.700 -0.182 0.000 0.794 166 E N 3.670 123.750 120.200 -0.201 0.000 2.160 166 E HA -0.265 4.083 4.350 -0.003 0.000 0.195 166 E C 1.548 178.006 176.600 -0.237 0.000 0.991 166 E CA 1.474 57.761 56.400 -0.188 0.000 0.810 166 E CB -0.604 29.015 29.700 -0.135 0.000 0.742 166 E HN 0.410 nan 8.360 nan 0.000 0.466 167 A N 0.223 122.839 122.820 -0.339 0.000 2.019 167 A HA -0.124 4.194 4.320 -0.003 0.000 0.219 167 A C 0.967 178.143 177.584 -0.680 0.000 1.164 167 A CA 1.194 52.894 52.037 -0.561 0.000 0.644 167 A CB -0.488 18.029 19.000 -0.805 0.000 0.805 167 A HN 0.492 nan 8.150 nan 0.000 0.449 168 Y N -1.645 118.569 120.300 -0.142 0.000 2.557 168 Y HA 0.326 4.874 4.550 -0.003 0.000 0.247 168 Y C 0.826 176.628 175.900 -0.164 0.000 1.164 168 Y CA -0.721 57.313 58.100 -0.111 0.000 1.218 168 Y CB 0.158 38.551 38.460 -0.112 0.000 1.210 168 Y HN 0.126 nan 8.280 nan 0.000 0.529 169 R N 3.141 123.561 120.500 -0.132 0.000 2.298 169 R HA 0.221 4.559 4.340 -0.003 0.000 0.310 169 R C -2.163 174.091 176.300 -0.076 0.000 1.068 169 R CA -1.499 54.499 56.100 -0.171 0.000 0.957 169 R CB 0.351 30.530 30.300 -0.203 0.000 1.003 169 R HN 0.049 nan 8.270 nan 0.000 0.454 170 P HA 0.000 nan 4.420 nan 0.000 0.216 170 P CA 0.000 63.114 63.100 0.024 0.000 0.800 170 P CB 0.000 31.765 31.700 0.108 0.000 0.726