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 1r2i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQSNRELVV DFLSYKLSQK GYSWSQFXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XPMAAVKQAL REAGDEFELR DATA SEQUENCE YRRAFSDLTS QLHITPGTAY QSFEQVVNEL FRDGVNWGRI VAFFSLGGAL DATA SEQUENCE CVESVDKEMQ VLVSRIAAWM ATYLNDHLEP WIQENGGWDT FVELYGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N 0.773 116.504 115.700 0.051 0.000 2.523 2 S HA -0.018 4.452 4.470 -0.000 0.000 0.226 2 S C 2.272 176.894 174.600 0.037 0.000 1.062 2 S CA 4.467 62.690 58.200 0.038 0.000 1.207 2 S CB -1.358 nan 63.200 nan 0.000 1.151 2 S HN 2.135 nan 8.310 nan 0.000 0.408 3 Q N -0.179 119.637 119.800 0.026 0.000 2.119 3 Q HA 0.045 4.384 4.340 -0.000 0.000 0.201 3 Q C 2.562 178.568 176.000 0.010 0.000 0.972 3 Q CA 2.084 57.898 55.803 0.017 0.000 0.847 3 Q CB -1.354 27.390 28.738 0.010 0.000 0.903 3 Q HN 0.768 nan 8.270 nan 0.000 0.433 4 S N 0.960 116.667 115.700 0.013 0.000 2.359 4 S HA -0.235 4.235 4.470 -0.000 0.000 0.222 4 S C 1.869 176.455 174.600 -0.023 0.000 1.038 4 S CA 1.686 59.880 58.200 -0.009 0.000 1.051 4 S CB -0.360 62.847 63.200 0.012 0.000 0.944 4 S HN 0.776 nan 8.310 nan 0.000 0.433 5 N N 0.974 119.694 118.700 0.034 0.000 2.223 5 N HA -0.007 4.733 4.740 -0.000 0.000 0.185 5 N C 1.851 177.407 175.510 0.076 0.000 1.016 5 N CA 0.877 53.972 53.050 0.075 0.000 0.863 5 N CB -0.423 38.166 38.487 0.170 0.000 0.983 5 N HN 0.458 nan 8.380 nan 0.000 0.429 6 R N 0.790 121.323 120.500 0.054 0.000 2.073 6 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 6 R C 2.065 178.366 176.300 0.001 0.000 1.134 6 R CA 1.277 57.403 56.100 0.044 0.000 0.952 6 R CB -0.213 30.106 30.300 0.031 0.000 0.850 6 R HN 0.417 nan 8.270 nan 0.000 0.433 7 E N 0.682 120.866 120.200 -0.026 0.000 2.110 7 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 7 E C 1.847 178.395 176.600 -0.086 0.000 0.988 7 E CA 0.817 57.179 56.400 -0.065 0.000 0.804 7 E CB 0.043 29.704 29.700 -0.064 0.000 0.745 7 E HN 0.126 nan 8.360 nan 0.000 0.458 8 L N 0.392 121.562 121.223 -0.089 0.000 2.027 8 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 8 L C 2.258 179.142 176.870 0.023 0.000 1.074 8 L CA 1.302 56.059 54.840 -0.138 0.000 0.745 8 L CB -0.552 41.333 42.059 -0.290 0.000 0.898 8 L HN 0.059 nan 8.230 nan 0.000 0.433 9 V N -1.080 118.928 119.914 0.157 0.000 2.255 9 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 9 V C 2.526 178.665 176.094 0.074 0.000 1.051 9 V CA 1.790 64.249 62.300 0.264 0.000 1.018 9 V CB -0.537 31.398 31.823 0.186 0.000 0.641 9 V HN 0.332 nan 8.190 nan 0.000 0.445 10 V N 0.435 120.276 119.914 -0.122 0.000 2.407 10 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 10 V C 2.260 178.142 176.094 -0.354 0.000 1.055 10 V CA 2.457 64.479 62.300 -0.463 0.000 1.049 10 V CB -0.737 30.779 31.823 -0.511 0.000 0.662 10 V HN 0.702 nan 8.190 nan 0.000 0.455 11 D N -0.571 119.728 120.400 -0.168 0.000 2.097 11 D HA -0.242 4.398 4.640 -0.000 0.000 0.195 11 D C 1.957 178.234 176.300 -0.038 0.000 0.989 11 D CA 1.443 55.368 54.000 -0.124 0.000 0.827 11 D CB -0.188 40.538 40.800 -0.123 0.000 0.966 11 D HN 0.367 nan 8.370 nan 0.000 0.456 12 F N 0.633 120.532 119.950 -0.084 0.000 2.102 12 F HA -0.054 4.473 4.527 0.000 0.000 0.298 12 F C 1.907 177.788 175.800 0.134 0.000 1.105 12 F CA 1.250 59.258 58.000 0.013 0.000 1.239 12 F CB -0.175 38.839 39.000 0.024 0.000 0.991 12 F HN -0.000 nan 8.300 nan 0.000 0.474 13 L N -0.854 120.539 121.223 0.282 0.000 2.083 13 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 13 L C 2.482 179.481 176.870 0.215 0.000 1.083 13 L CA 1.304 56.301 54.840 0.262 0.000 0.752 13 L CB -0.923 41.332 42.059 0.327 0.000 0.899 13 L HN 0.077 nan 8.230 nan 0.000 0.433 14 S N -1.099 114.665 115.700 0.107 0.000 2.383 14 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 14 S C 1.845 176.483 174.600 0.062 0.000 1.026 14 S CA 1.013 59.319 58.200 0.178 0.000 0.981 14 S CB -0.351 62.846 63.200 -0.006 0.000 0.818 14 S HN 0.406 nan 8.310 nan 0.000 0.472 15 Y N 2.683 122.881 120.300 -0.170 0.000 2.097 15 Y HA -0.196 4.354 4.550 -0.000 0.000 0.282 15 Y C 2.324 178.123 175.900 -0.169 0.000 1.152 15 Y CA 2.001 59.964 58.100 -0.228 0.000 1.136 15 Y CB -0.423 37.847 38.460 -0.317 0.000 0.975 15 Y HN -0.002 nan 8.280 nan 0.000 0.498 16 K N 0.544 120.832 120.400 -0.186 0.000 2.026 16 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 16 K C 2.066 178.663 176.600 -0.006 0.000 1.048 16 K CA 1.929 58.107 56.287 -0.181 0.000 0.929 16 K CB -0.797 31.647 32.500 -0.093 0.000 0.713 16 K HN 0.490 nan 8.250 nan 0.000 0.439 17 L N 0.062 121.362 121.223 0.129 0.000 2.012 17 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 17 L C 2.541 179.597 176.870 0.310 0.000 1.073 17 L CA 1.755 56.766 54.840 0.284 0.000 0.748 17 L CB -0.785 41.485 42.059 0.350 0.000 0.891 17 L HN 0.296 nan 8.230 nan 0.000 0.431 18 S N -0.551 115.295 115.700 0.244 0.000 2.353 18 S HA -0.331 4.139 4.470 -0.000 0.000 0.222 18 S C 2.056 176.665 174.600 0.016 0.000 1.035 18 S CA 1.946 60.267 58.200 0.201 0.000 1.025 18 S CB -0.322 62.779 63.200 -0.165 0.000 0.902 18 S HN 0.484 nan 8.310 nan 0.000 0.440 19 Q N 0.302 119.991 119.800 -0.185 0.000 2.152 19 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 19 Q C 1.356 177.298 176.000 -0.098 0.000 0.985 19 Q CA 1.508 57.166 55.803 -0.242 0.000 0.863 19 Q CB -0.101 28.340 28.738 -0.494 0.000 0.904 19 Q HN 0.544 nan 8.270 nan 0.000 0.422 20 K N -1.325 119.069 120.400 -0.010 0.000 2.437 20 K HA 0.141 4.461 4.320 -0.000 0.000 0.198 20 K C 0.550 177.052 176.600 -0.163 0.000 1.024 20 K CA 0.453 56.749 56.287 0.015 0.000 1.148 20 K CB 0.734 33.355 32.500 0.202 0.000 0.860 20 K HN 0.429 nan 8.250 nan 0.000 0.515 21 G N 0.862 109.587 108.800 -0.126 0.000 2.141 21 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.231 21 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.231 21 G C -0.330 174.381 174.900 -0.316 0.000 0.984 21 G CA -0.134 44.823 45.100 -0.238 0.000 0.660 21 G HN 0.229 nan 8.290 nan 0.000 0.525 22 Y N 0.451 120.792 120.300 0.067 0.000 2.519 22 Y HA 0.746 5.296 4.550 0.000 0.000 0.324 22 Y C 0.974 176.891 175.900 0.029 0.000 1.214 22 Y CA -0.356 57.765 58.100 0.035 0.000 1.260 22 Y CB 1.351 39.835 38.460 0.039 0.000 1.311 22 Y HN 0.154 nan 8.280 nan 0.000 0.505 23 S N 0.612 116.358 115.700 0.077 0.000 2.584 23 S HA 0.136 4.606 4.470 -0.000 0.000 0.273 23 S C -0.264 174.294 174.600 -0.070 0.000 1.311 23 S CA -0.617 57.433 58.200 -0.250 0.000 1.034 23 S CB 0.131 63.153 63.200 -0.296 0.000 0.939 23 S HN 0.715 nan 8.310 nan 0.000 0.513 24 W N 2.835 124.187 121.300 0.087 0.000 2.846 24 W HA 0.320 4.980 4.660 -0.000 0.000 0.391 24 W C 1.368 177.962 176.519 0.125 0.000 1.011 24 W CA 0.071 57.511 57.345 0.158 0.000 1.832 24 W CB -1.139 28.463 29.460 0.237 0.000 1.151 24 W HN 0.676 nan 8.180 nan 0.000 0.582 25 S N 0.991 116.493 115.700 -0.331 0.000 2.419 25 S HA -0.303 4.166 4.470 -0.000 0.000 0.233 25 S C 1.772 176.308 174.600 -0.106 0.000 1.016 25 S CA 1.323 59.403 58.200 -0.200 0.000 0.974 25 S CB -0.697 62.333 63.200 -0.284 0.000 0.786 25 S HN 0.508 nan 8.310 nan 0.000 0.492 26 Q N 0.235 119.899 119.800 -0.228 0.000 2.561 26 Q HA 0.112 4.452 4.340 -0.000 0.000 0.217 26 Q C -0.238 175.575 176.000 -0.313 0.000 0.980 26 Q CA 0.373 55.998 55.803 -0.296 0.000 0.927 26 Q CB -0.789 27.713 28.738 -0.394 0.000 0.980 26 Q HN 0.565 nan 8.270 nan 0.000 0.525 83 M N 1.694 121.279 119.600 -0.025 0.000 2.113 83 M HA -0.230 4.250 4.480 -0.000 0.000 0.255 83 M C 1.870 178.125 176.300 -0.074 0.000 1.073 83 M CA 2.764 58.025 55.300 -0.065 0.000 1.091 83 M CB -0.797 31.764 32.600 -0.066 0.000 1.309 83 M HN 0.406 nan 8.290 nan 0.000 0.407 84 A N -0.774 122.013 122.820 -0.055 0.000 1.948 84 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 84 A C 2.346 179.898 177.584 -0.053 0.000 1.177 84 A CA 2.501 54.504 52.037 -0.058 0.000 0.636 84 A CB -1.428 17.546 19.000 -0.043 0.000 0.815 84 A HN 0.712 nan 8.150 nan 0.000 0.449 85 A N -0.826 121.976 122.820 -0.030 0.000 1.968 85 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 85 A C 2.194 179.782 177.584 0.007 0.000 1.169 85 A CA 1.514 53.544 52.037 -0.011 0.000 0.638 85 A CB -0.690 18.314 19.000 0.007 0.000 0.812 85 A HN 0.368 nan 8.150 nan 0.000 0.446 86 V N 0.350 120.263 119.914 -0.002 0.000 2.307 86 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 86 V C 2.394 178.447 176.094 -0.069 0.000 1.045 86 V CA 2.272 64.581 62.300 0.015 0.000 1.024 86 V CB -0.747 30.999 31.823 -0.128 0.000 0.651 86 V HN 0.528 nan 8.190 nan 0.000 0.449 87 K N -0.080 120.233 120.400 -0.146 0.000 2.032 87 K HA -0.299 4.021 4.320 -0.000 0.000 0.209 87 K C 2.310 178.819 176.600 -0.152 0.000 1.048 87 K CA 2.014 58.194 56.287 -0.179 0.000 0.927 87 K CB -0.264 32.134 32.500 -0.170 0.000 0.712 87 K HN 0.339 nan 8.250 nan 0.000 0.441 88 Q N 0.827 120.558 119.800 -0.114 0.000 2.084 88 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 88 Q C 1.887 177.850 176.000 -0.062 0.000 0.978 88 Q CA 1.899 57.632 55.803 -0.116 0.000 0.844 88 Q CB -0.284 28.409 28.738 -0.076 0.000 0.898 88 Q HN 0.322 nan 8.270 nan 0.000 0.426 89 A N -0.091 122.736 122.820 0.011 0.000 1.933 89 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 89 A C 1.980 179.655 177.584 0.152 0.000 1.175 89 A CA 1.463 53.531 52.037 0.052 0.000 0.628 89 A CB -0.727 18.289 19.000 0.026 0.000 0.814 89 A HN 0.460 nan 8.150 nan 0.000 0.444 90 L N -0.273 121.074 121.223 0.205 0.000 2.109 90 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 90 L C 2.437 179.393 176.870 0.143 0.000 1.086 90 L CA 1.619 56.541 54.840 0.136 0.000 0.760 90 L CB -0.529 41.384 42.059 -0.242 0.000 0.910 90 L HN 0.327 nan 8.230 nan 0.000 0.437 91 R N -0.404 120.063 120.500 -0.055 0.000 2.083 91 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 91 R C 2.163 178.435 176.300 -0.046 0.000 1.137 91 R CA 1.863 57.763 56.100 -0.334 0.000 0.951 91 R CB -0.441 29.216 30.300 -1.071 0.000 0.851 91 R HN 0.494 nan 8.270 nan 0.000 0.434 92 E N 0.386 120.581 120.200 -0.008 0.000 2.072 92 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 92 E C 2.068 178.793 176.600 0.208 0.000 0.985 92 E CA 1.040 57.502 56.400 0.104 0.000 0.801 92 E CB -0.079 29.664 29.700 0.071 0.000 0.750 92 E HN 0.364 nan 8.360 nan 0.000 0.452 93 A N 1.024 123.976 122.820 0.220 0.000 1.933 93 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 93 A C 2.385 180.194 177.584 0.376 0.000 1.175 93 A CA 1.732 53.938 52.037 0.282 0.000 0.628 93 A CB -1.031 18.006 19.000 0.062 0.000 0.814 93 A HN 0.372 nan 8.150 nan 0.000 0.444 94 G N -0.346 108.713 108.800 0.431 0.000 2.402 94 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 94 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 94 G C 1.146 176.366 174.900 0.533 0.000 1.162 94 G CA 1.143 46.598 45.100 0.591 0.000 0.777 94 G HN 0.451 nan 8.290 nan 0.000 0.539 95 D N 0.388 121.034 120.400 0.409 0.000 2.097 95 D HA -0.079 4.561 4.640 -0.000 0.000 0.195 95 D C 2.321 178.796 176.300 0.292 0.000 0.989 95 D CA 1.244 55.437 54.000 0.322 0.000 0.827 95 D CB -0.200 40.760 40.800 0.267 0.000 0.966 95 D HN 0.308 nan 8.370 nan 0.000 0.456 96 E N 0.322 120.703 120.200 0.302 0.000 2.038 96 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 96 E C 1.934 178.728 176.600 0.323 0.000 1.000 96 E CA 0.793 57.356 56.400 0.273 0.000 0.803 96 E CB -0.620 29.254 29.700 0.290 0.000 0.750 96 E HN 0.258 nan 8.360 nan 0.000 0.448 97 F N 1.475 121.609 119.950 0.307 0.000 2.069 97 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 97 F C 1.939 177.957 175.800 0.364 0.000 1.113 97 F CA 2.225 60.456 58.000 0.386 0.000 1.214 97 F CB -0.304 38.917 39.000 0.367 0.000 0.978 97 F HN 0.089 nan 8.300 nan 0.000 0.474 98 E N -0.069 120.299 120.200 0.280 0.000 2.268 98 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 98 E C 2.197 178.824 176.600 0.045 0.000 0.995 98 E CA 0.524 57.000 56.400 0.127 0.000 0.836 98 E CB -0.198 29.678 29.700 0.295 0.000 0.763 98 E HN 0.330 nan 8.360 nan 0.000 0.491 99 L N 0.682 121.948 121.223 0.073 0.000 2.072 99 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 99 L C 1.678 178.519 176.870 -0.049 0.000 1.079 99 L CA 1.769 56.627 54.840 0.030 0.000 0.752 99 L CB -0.232 41.862 42.059 0.058 0.000 0.906 99 L HN 0.033 nan 8.230 nan 0.000 0.436 100 R N -2.372 118.065 120.500 -0.105 0.000 2.334 100 R HA 0.037 4.377 4.340 -0.000 0.000 0.216 100 R C -0.548 175.455 176.300 -0.495 0.000 0.905 100 R CA 0.028 55.970 56.100 -0.265 0.000 1.064 100 R CB 0.385 30.522 30.300 -0.272 0.000 1.046 100 R HN 0.165 nan 8.270 nan 0.000 0.508 101 Y N 0.749 120.844 120.300 -0.341 0.000 2.535 101 Y HA 0.317 4.867 4.550 0.000 0.000 0.351 101 Y C -0.264 175.415 175.900 -0.367 0.000 1.050 101 Y CA -0.941 56.876 58.100 -0.471 0.000 1.168 101 Y CB 0.442 38.296 38.460 -1.009 0.000 1.116 101 Y HN -0.238 nan 8.280 nan 0.000 0.654 102 R N 1.316 121.763 120.500 -0.088 0.000 2.594 102 R HA 0.267 4.607 4.340 -0.000 0.000 0.272 102 R C 0.549 176.826 176.300 -0.038 0.000 1.074 102 R CA -0.470 55.603 56.100 -0.045 0.000 1.105 102 R CB 0.392 30.675 30.300 -0.029 0.000 1.008 102 R HN 0.425 nan 8.270 nan 0.000 0.472 103 R N 0.525 121.025 120.500 0.001 0.000 3.722 103 R HA -0.284 4.056 4.340 -0.000 0.000 0.284 103 R C 0.979 177.252 176.300 -0.044 0.000 1.165 103 R CA 0.793 56.902 56.100 0.015 0.000 0.779 103 R CB -2.220 28.089 30.300 0.015 0.000 1.179 103 R HN 0.930 nan 8.270 nan 0.000 0.491 104 A N 0.129 122.858 122.820 -0.151 0.000 1.884 104 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 104 A C 1.333 178.605 177.584 -0.520 0.000 1.197 104 A CA 1.844 53.619 52.037 -0.436 0.000 0.637 104 A CB -0.459 18.072 19.000 -0.781 0.000 0.827 104 A HN 0.305 nan 8.150 nan 0.000 0.450 105 F N -0.137 119.861 119.950 0.080 0.000 2.819 105 F HA 0.464 4.991 4.527 -0.000 0.000 0.294 105 F C 2.243 178.066 175.800 0.038 0.000 1.166 105 F CA 0.222 58.252 58.000 0.049 0.000 1.374 105 F CB -0.634 38.395 39.000 0.049 0.000 0.956 105 F HN 0.257 nan 8.300 nan 0.000 0.509 106 S N 0.758 116.531 115.700 0.122 0.000 2.353 106 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 106 S C 1.790 176.446 174.600 0.094 0.000 1.035 106 S CA 2.367 60.627 58.200 0.099 0.000 1.025 106 S CB -0.433 nan 63.200 nan 0.000 0.902 106 S HN 0.299 nan 8.310 nan 0.000 0.440 107 D N 1.040 121.483 120.400 0.072 0.000 2.108 107 D HA -0.082 4.557 4.640 -0.000 0.000 0.190 107 D C 1.884 178.228 176.300 0.072 0.000 0.995 107 D CA 1.134 55.169 54.000 0.059 0.000 0.834 107 D CB -0.464 40.356 40.800 0.034 0.000 0.967 107 D HN 0.299 nan 8.370 nan 0.000 0.446 108 L N 0.693 121.971 121.223 0.093 0.000 1.956 108 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 108 L C 2.745 179.646 176.870 0.051 0.000 1.073 108 L CA 2.308 57.188 54.840 0.067 0.000 0.762 108 L CB -1.788 40.334 42.059 0.106 0.000 0.889 108 L HN 0.289 nan 8.230 nan 0.000 0.433 109 T N -4.602 110.008 114.554 0.094 0.000 2.759 109 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 109 T C 2.140 176.893 174.700 0.087 0.000 1.042 109 T CA 1.696 63.843 62.100 0.078 0.000 1.140 109 T CB -0.798 68.134 68.868 0.107 0.000 0.864 109 T HN 0.234 nan 8.240 nan 0.000 0.455 110 S N 1.064 116.829 115.700 0.107 0.000 2.368 110 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 110 S C 2.288 177.004 174.600 0.193 0.000 1.030 110 S CA 1.310 59.594 58.200 0.141 0.000 0.999 110 S CB -0.523 62.739 63.200 0.104 0.000 0.844 110 S HN 0.696 nan 8.310 nan 0.000 0.459 111 Q N -0.473 119.387 119.800 0.100 0.000 2.364 111 Q HA 0.019 4.359 4.340 -0.000 0.000 0.207 111 Q C 1.728 177.678 176.000 -0.084 0.000 0.970 111 Q CA 0.801 56.642 55.803 0.064 0.000 0.888 111 Q CB 0.008 28.754 28.738 0.012 0.000 0.951 111 Q HN 0.418 nan 8.270 nan 0.000 0.469 112 L N -0.589 120.544 121.223 -0.151 0.000 2.349 112 L HA 0.037 4.377 4.340 -0.000 0.000 0.200 112 L C -0.222 176.242 176.870 -0.676 0.000 1.064 112 L CA 1.075 55.712 54.840 -0.337 0.000 0.821 112 L CB -0.211 41.786 42.059 -0.103 0.000 1.027 112 L HN 0.402 nan 8.230 nan 0.000 0.476 113 H N -0.792 118.317 119.070 0.064 0.000 2.387 113 H HA -0.200 4.356 4.556 -0.000 0.000 0.315 113 H C -0.183 175.190 175.328 0.075 0.000 0.955 113 H CA 0.568 56.652 56.048 0.060 0.000 1.046 113 H CB -2.832 26.957 29.762 0.045 0.000 1.615 113 H HN 0.313 nan 8.280 nan 0.000 0.346 114 I N 1.468 122.090 120.570 0.086 0.000 2.752 114 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 114 I C 1.221 177.406 176.117 0.112 0.000 1.188 114 I CA 1.046 62.414 61.300 0.112 0.000 1.427 114 I CB 0.729 38.811 38.000 0.137 0.000 1.365 114 I HN 0.851 nan 8.210 nan 0.000 0.585 115 T N 1.775 116.399 114.554 0.117 0.000 2.812 115 T HA 0.390 4.740 4.350 -0.000 0.000 0.294 115 T C -2.425 172.318 174.700 0.071 0.000 1.159 115 T CA -1.641 60.510 62.100 0.084 0.000 1.008 115 T CB 1.812 70.739 68.868 0.098 0.000 1.289 115 T HN 0.203 nan 8.240 nan 0.000 0.514 116 P HA 0.151 nan 4.420 nan 0.000 0.228 116 P C 1.313 178.651 177.300 0.064 0.000 1.151 116 P CA 0.723 63.836 63.100 0.021 0.000 0.770 116 P CB -0.233 31.466 31.700 -0.001 0.000 0.786 117 G N -1.737 107.115 108.800 0.087 0.000 2.986 117 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.213 117 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.213 117 G C 0.378 175.365 174.900 0.145 0.000 1.156 117 G CA 0.087 45.248 45.100 0.101 0.000 0.763 117 G HN 0.156 nan 8.290 nan 0.000 0.547 118 T N 1.825 116.493 114.554 0.190 0.000 2.928 118 T HA 0.461 4.811 4.350 -0.000 0.000 0.305 118 T C 0.508 175.397 174.700 0.315 0.000 1.035 118 T CA 0.273 62.512 62.100 0.232 0.000 1.145 118 T CB 1.410 70.455 68.868 0.296 0.000 0.963 118 T HN 0.325 nan 8.240 nan 0.000 0.545 119 A N 2.502 125.402 122.820 0.132 0.000 2.295 119 A HA 0.497 4.817 4.320 -0.000 0.000 0.318 119 A C 0.880 178.290 177.584 -0.291 0.000 1.134 119 A CA -0.800 51.280 52.037 0.071 0.000 0.827 119 A CB 0.214 19.243 19.000 0.048 0.000 1.136 119 A HN 0.934 nan 8.150 nan 0.000 0.493 120 Y N 0.910 120.888 120.300 -0.536 0.000 2.139 120 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 120 Y C 2.458 178.094 175.900 -0.440 0.000 1.179 120 Y CA 2.908 60.416 58.100 -0.987 0.000 1.161 120 Y CB -0.075 38.039 38.460 -0.578 0.000 0.970 120 Y HN 0.732 nan 8.280 nan 0.000 0.511 121 Q N -0.415 119.220 119.800 -0.276 0.000 2.152 121 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 121 Q C 2.281 178.117 176.000 -0.273 0.000 0.985 121 Q CA 1.905 57.564 55.803 -0.240 0.000 0.863 121 Q CB -1.196 27.503 28.738 -0.066 0.000 0.904 121 Q HN 0.491 nan 8.270 nan 0.000 0.422 122 S N 0.817 116.372 115.700 -0.243 0.000 2.387 122 S HA -0.057 4.413 4.470 -0.000 0.000 0.226 122 S C 1.517 175.982 174.600 -0.224 0.000 1.026 122 S CA 0.900 58.987 58.200 -0.188 0.000 0.972 122 S CB -0.401 62.724 63.200 -0.126 0.000 0.814 122 S HN 0.426 nan 8.310 nan 0.000 0.477 123 F N 2.566 122.205 119.950 -0.518 0.000 2.075 123 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 123 F C 2.377 177.927 175.800 -0.418 0.000 1.113 123 F CA 1.855 59.572 58.000 -0.471 0.000 1.218 123 F CB -0.531 38.041 39.000 -0.713 0.000 0.984 123 F HN 0.195 nan 8.300 nan 0.000 0.472 124 E N -0.059 119.815 120.200 -0.543 0.000 2.070 124 E HA -0.356 3.994 4.350 -0.000 0.000 0.197 124 E C 2.342 178.807 176.600 -0.226 0.000 1.004 124 E CA 1.700 57.884 56.400 -0.361 0.000 0.805 124 E CB -0.455 28.998 29.700 -0.412 0.000 0.744 124 E HN 0.681 nan 8.360 nan 0.000 0.451 125 Q N 0.059 119.722 119.800 -0.227 0.000 2.096 125 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 125 Q C 2.222 178.118 176.000 -0.172 0.000 0.982 125 Q CA 1.944 57.653 55.803 -0.158 0.000 0.850 125 Q CB 0.114 28.773 28.738 -0.131 0.000 0.901 125 Q HN 0.259 nan 8.270 nan 0.000 0.422 126 V N -0.155 119.619 119.914 -0.234 0.000 2.307 126 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 126 V C 2.321 178.247 176.094 -0.280 0.000 1.045 126 V CA 1.421 63.585 62.300 -0.227 0.000 1.024 126 V CB -0.385 31.300 31.823 -0.230 0.000 0.651 126 V HN 0.250 nan 8.190 nan 0.000 0.449 127 V N 0.672 120.308 119.914 -0.464 0.000 2.469 127 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 127 V C 2.079 178.059 176.094 -0.190 0.000 1.064 127 V CA 2.276 64.277 62.300 -0.497 0.000 1.066 127 V CB -1.195 30.018 31.823 -1.017 0.000 0.667 127 V HN 0.641 nan 8.190 nan 0.000 0.461 128 N N -0.167 118.493 118.700 -0.066 0.000 2.258 128 N HA -0.205 4.535 4.740 -0.000 0.000 0.187 128 N C 1.752 177.260 175.510 -0.002 0.000 1.012 128 N CA 1.024 54.112 53.050 0.065 0.000 0.870 128 N CB -0.080 38.385 38.487 -0.037 0.000 0.977 128 N HN 0.521 nan 8.380 nan 0.000 0.434 129 E N 1.068 121.212 120.200 -0.092 0.000 2.118 129 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 129 E C 2.013 178.511 176.600 -0.170 0.000 0.992 129 E CA 0.649 56.985 56.400 -0.107 0.000 0.804 129 E CB -0.245 29.394 29.700 -0.101 0.000 0.741 129 E HN 0.499 nan 8.360 nan 0.000 0.458 130 L N -0.431 120.606 121.223 -0.311 0.000 2.275 130 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 130 L C 1.071 177.505 176.870 -0.726 0.000 1.119 130 L CA 0.712 55.211 54.840 -0.569 0.000 0.790 130 L CB -0.149 41.361 42.059 -0.915 0.000 0.919 130 L HN 0.032 nan 8.230 nan 0.000 0.443 131 F N -1.435 118.444 119.950 -0.117 0.000 2.772 131 F HA 0.230 4.757 4.527 -0.000 0.000 0.302 131 F C 1.714 177.437 175.800 -0.128 0.000 1.136 131 F CA -0.510 57.404 58.000 -0.143 0.000 1.322 131 F CB -0.197 38.706 39.000 -0.162 0.000 0.967 131 F HN -0.189 nan 8.300 nan 0.000 0.513 132 R N 0.402 120.895 120.500 -0.011 0.000 2.117 132 R HA -0.124 4.215 4.340 -0.000 0.000 0.243 132 R C 0.410 176.700 176.300 -0.017 0.000 1.143 132 R CA 1.268 57.355 56.100 -0.021 0.000 0.968 132 R CB -0.313 29.962 30.300 -0.042 0.000 0.863 132 R HN 0.283 nan 8.270 nan 0.000 0.444 133 D N -0.244 120.143 120.400 -0.022 0.000 2.491 133 D HA 0.237 4.877 4.640 -0.000 0.000 0.228 133 D C 0.669 176.953 176.300 -0.028 0.000 1.183 133 D CA 0.489 54.476 54.000 -0.023 0.000 0.827 133 D CB 0.474 41.258 40.800 -0.027 0.000 0.989 133 D HN 0.280 nan 8.370 nan 0.000 0.494 134 G N -0.106 108.686 108.800 -0.014 0.000 2.757 134 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.638 134 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.638 134 G C -0.364 174.476 174.900 -0.100 0.000 1.344 134 G CA -0.730 44.330 45.100 -0.067 0.000 0.855 134 G HN 0.103 nan 8.290 nan 0.000 0.537 135 V N 1.805 121.479 119.914 -0.400 0.000 2.644 135 V HA 0.738 4.858 4.120 -0.000 0.000 0.295 135 V C 0.443 175.776 176.094 -1.269 0.000 1.053 135 V CA 0.277 62.129 62.300 -0.745 0.000 0.987 135 V CB 1.458 32.570 31.823 -1.186 0.000 1.006 135 V HN 1.558 nan 8.190 nan 0.000 0.472 136 N N 1.176 119.229 118.700 -1.078 0.000 2.927 136 N HA 0.236 4.976 4.740 -0.000 0.000 0.248 136 N C -0.209 174.948 175.510 -0.588 0.000 1.443 136 N CA -1.021 51.408 53.050 -1.035 0.000 0.870 136 N CB 0.561 38.861 38.487 -0.311 0.000 1.444 136 N HN 0.432 nan 8.380 nan 0.000 0.519 137 W N -0.107 121.208 121.300 0.026 0.000 2.338 137 W HA 0.069 4.730 4.660 0.000 0.000 0.304 137 W C 2.278 178.955 176.519 0.263 0.000 1.212 137 W CA 1.194 58.713 57.345 0.290 0.000 1.264 137 W CB -0.445 29.388 29.460 0.622 0.000 1.142 137 W HN 0.795 nan 8.180 nan 0.000 0.512 138 G N 0.233 109.308 108.800 0.458 0.000 2.442 138 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 138 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 138 G C 1.472 176.430 174.900 0.097 0.000 1.141 138 G CA 1.043 46.338 45.100 0.324 0.000 0.763 138 G HN 0.137 nan 8.290 nan 0.000 0.554 139 R N -0.275 120.242 120.500 0.028 0.000 2.115 139 R HA 0.217 4.557 4.340 -0.000 0.000 0.226 139 R C 2.533 178.870 176.300 0.061 0.000 1.100 139 R CA 0.487 56.530 56.100 -0.096 0.000 0.980 139 R CB -0.293 29.910 30.300 -0.161 0.000 0.875 139 R HN 0.419 nan 8.270 nan 0.000 0.445 140 I N -0.453 120.240 120.570 0.205 0.000 2.252 140 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 140 I C 1.810 178.162 176.117 0.392 0.000 1.102 140 I CA 0.968 62.471 61.300 0.339 0.000 1.385 140 I CB -0.116 38.055 38.000 0.286 0.000 1.064 140 I HN -0.019 nan 8.210 nan 0.000 0.414 141 V N 1.024 121.072 119.914 0.223 0.000 2.343 141 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 141 V C 2.700 178.698 176.094 -0.161 0.000 1.051 141 V CA 1.971 64.320 62.300 0.081 0.000 1.036 141 V CB -0.967 30.897 31.823 0.068 0.000 0.654 141 V HN 0.493 nan 8.190 nan 0.000 0.451 142 A N -0.229 122.369 122.820 -0.369 0.000 1.902 142 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 142 A C 2.108 179.572 177.584 -0.200 0.000 1.181 142 A CA 2.004 53.736 52.037 -0.509 0.000 0.623 142 A CB -0.726 18.051 19.000 -0.372 0.000 0.818 142 A HN 0.576 nan 8.150 nan 0.000 0.443 143 F N -0.310 119.481 119.950 -0.264 0.000 2.126 143 F HA -0.172 4.355 4.527 0.000 0.000 0.299 143 F C 1.818 177.390 175.800 -0.380 0.000 1.096 143 F CA 1.730 59.541 58.000 -0.316 0.000 1.255 143 F CB -0.452 38.476 39.000 -0.121 0.000 0.997 143 F HN 0.190 nan 8.300 nan 0.000 0.479 144 F N 0.483 120.142 119.950 -0.486 0.000 2.146 144 F HA -0.149 4.378 4.527 0.000 0.000 0.298 144 F C 2.741 178.174 175.800 -0.612 0.000 1.096 144 F CA 1.765 59.263 58.000 -0.836 0.000 1.275 144 F CB -1.081 37.213 39.000 -1.176 0.000 1.008 144 F HN -0.097 nan 8.300 nan 0.000 0.480 145 S N 0.281 115.904 115.700 -0.129 0.000 2.382 145 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 145 S C 1.975 176.555 174.600 -0.033 0.000 1.027 145 S CA 1.177 59.528 58.200 0.250 0.000 0.991 145 S CB -0.612 62.911 63.200 0.538 0.000 0.823 145 S HN 0.277 nan 8.310 nan 0.000 0.469 146 L N 2.210 123.053 121.223 -0.633 0.000 2.017 146 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 146 L C 2.229 178.852 176.870 -0.412 0.000 1.073 146 L CA 2.170 56.396 54.840 -1.023 0.000 0.745 146 L CB -1.364 39.882 42.059 -1.356 0.000 0.894 146 L HN 0.284 nan 8.230 nan 0.000 0.432 147 G N -1.079 107.499 108.800 -0.370 0.000 2.422 147 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 147 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 147 G C 1.512 176.419 174.900 0.013 0.000 1.146 147 G CA 0.582 45.582 45.100 -0.167 0.000 0.769 147 G HN 0.621 nan 8.290 nan 0.000 0.547 148 G N 1.060 109.943 108.800 0.138 0.000 2.418 148 G HA2 0.045 4.005 3.960 -0.000 0.000 0.217 148 G HA3 0.045 4.005 3.960 -0.000 0.000 0.217 148 G C 2.035 177.016 174.900 0.135 0.000 1.158 148 G CA 1.503 46.748 45.100 0.242 0.000 0.771 148 G HN 0.635 nan 8.290 nan 0.000 0.545 149 A N 0.485 123.371 122.820 0.110 0.000 1.930 149 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 149 A C 2.421 180.032 177.584 0.046 0.000 1.175 149 A CA 1.138 53.237 52.037 0.103 0.000 0.627 149 A CB -0.357 18.736 19.000 0.156 0.000 0.815 149 A HN 0.353 nan 8.150 nan 0.000 0.443 150 L N -0.962 120.272 121.223 0.018 0.000 2.093 150 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 150 L C 2.676 179.539 176.870 -0.013 0.000 1.085 150 L CA 1.088 55.939 54.840 0.019 0.000 0.755 150 L CB -0.625 41.464 42.059 0.051 0.000 0.904 150 L HN 0.486 nan 8.230 nan 0.000 0.435 151 C N -1.118 118.174 119.300 -0.013 0.000 2.453 151 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 151 C C 2.821 177.724 174.990 -0.146 0.000 1.262 151 C CA 0.361 59.346 59.018 -0.056 0.000 1.718 151 C CB -0.404 27.347 27.740 0.018 0.000 2.031 151 C HN 0.325 nan 8.230 nan 0.000 0.480 152 V N 0.763 120.586 119.914 -0.151 0.000 2.287 152 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 152 V C 2.466 178.399 176.094 -0.267 0.000 1.053 152 V CA 2.370 64.466 62.300 -0.341 0.000 1.027 152 V CB -0.766 30.967 31.823 -0.150 0.000 0.646 152 V HN 0.624 nan 8.190 nan 0.000 0.447 153 E N -0.007 120.131 120.200 -0.103 0.000 2.085 153 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 153 E C 2.317 178.877 176.600 -0.068 0.000 0.994 153 E CA 1.647 58.018 56.400 -0.048 0.000 0.801 153 E CB -0.086 29.619 29.700 0.009 0.000 0.743 153 E HN 0.615 nan 8.360 nan 0.000 0.453 154 S N -0.118 115.529 115.700 -0.088 0.000 2.356 154 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 154 S C 2.036 176.566 174.600 -0.117 0.000 1.032 154 S CA 1.167 59.314 58.200 -0.089 0.000 1.005 154 S CB -0.168 62.968 63.200 -0.107 0.000 0.867 154 S HN 0.154 nan 8.310 nan 0.000 0.449 155 V N 2.532 122.332 119.914 -0.190 0.000 2.343 155 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 155 V C 1.946 177.975 176.094 -0.109 0.000 1.051 155 V CA 1.733 63.918 62.300 -0.191 0.000 1.036 155 V CB -0.696 30.916 31.823 -0.351 0.000 0.654 155 V HN 0.374 nan 8.190 nan 0.000 0.451 156 D N 0.080 120.412 120.400 -0.114 0.000 2.263 156 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 156 D C 1.911 178.213 176.300 0.003 0.000 0.971 156 D CA 1.012 55.010 54.000 -0.003 0.000 0.867 156 D CB -0.132 40.680 40.800 0.019 0.000 0.929 156 D HN 0.447 nan 8.370 nan 0.000 0.492 157 K N 0.687 121.076 120.400 -0.017 0.000 2.410 157 K HA 0.027 4.347 4.320 -0.000 0.000 0.200 157 K C -0.178 176.415 176.600 -0.013 0.000 1.023 157 K CA -0.084 56.200 56.287 -0.005 0.000 1.149 157 K CB 0.776 33.276 32.500 0.000 0.000 0.859 157 K HN -0.134 nan 8.250 nan 0.000 0.514 158 E N 0.197 120.384 120.200 -0.021 0.000 2.320 158 E HA -0.207 4.143 4.350 -0.000 0.000 0.234 158 E C -0.387 176.190 176.600 -0.039 0.000 1.183 158 E CA 0.953 57.337 56.400 -0.026 0.000 0.713 158 E CB -1.440 28.251 29.700 -0.014 0.000 1.226 158 E HN 0.426 nan 8.360 nan 0.000 0.382 159 M N 0.215 119.782 119.600 -0.055 0.000 3.189 159 M HA 0.044 4.524 4.480 -0.000 0.000 0.365 159 M C 1.469 177.709 176.300 -0.100 0.000 1.447 159 M CA -0.306 54.955 55.300 -0.066 0.000 0.739 159 M CB 0.802 33.371 32.600 -0.052 0.000 1.411 159 M HN -0.059 nan 8.290 nan 0.000 0.494 160 Q N -0.342 119.393 119.800 -0.108 0.000 2.368 160 Q HA -0.099 4.241 4.340 -0.000 0.000 0.210 160 Q C 1.761 177.657 176.000 -0.173 0.000 0.982 160 Q CA 1.282 56.998 55.803 -0.146 0.000 0.884 160 Q CB -0.817 27.839 28.738 -0.136 0.000 0.933 160 Q HN 0.517 nan 8.270 nan 0.000 0.460 161 V N 1.230 121.058 119.914 -0.144 0.000 2.720 161 V HA -0.182 3.938 4.120 -0.000 0.000 0.256 161 V C 2.066 178.043 176.094 -0.195 0.000 1.082 161 V CA 1.068 63.276 62.300 -0.154 0.000 1.101 161 V CB -0.351 31.404 31.823 -0.114 0.000 0.693 161 V HN 0.339 nan 8.190 nan 0.000 0.479 162 L N -1.174 119.930 121.223 -0.198 0.000 2.376 162 L HA -0.050 4.290 4.340 -0.000 0.000 0.219 162 L C 2.385 179.078 176.870 -0.294 0.000 1.133 162 L CA 0.515 55.200 54.840 -0.259 0.000 0.816 162 L CB -0.547 41.387 42.059 -0.209 0.000 0.933 162 L HN 0.214 nan 8.230 nan 0.000 0.449 163 V N 0.306 120.059 119.914 -0.268 0.000 2.287 163 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 163 V C 2.720 178.651 176.094 -0.273 0.000 1.053 163 V CA 2.348 64.477 62.300 -0.284 0.000 1.027 163 V CB -0.597 30.987 31.823 -0.399 0.000 0.646 163 V HN 0.668 nan 8.190 nan 0.000 0.447 164 S N 0.209 115.720 115.700 -0.315 0.000 2.402 164 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 164 S C 2.057 176.549 174.600 -0.179 0.000 1.021 164 S CA 1.476 59.586 58.200 -0.149 0.000 0.974 164 S CB -0.486 62.630 63.200 -0.140 0.000 0.800 164 S HN 0.590 nan 8.310 nan 0.000 0.484 165 R N 1.005 121.298 120.500 -0.346 0.000 2.075 165 R HA 0.135 4.475 4.340 -0.000 0.000 0.232 165 R C 2.198 177.985 176.300 -0.855 0.000 1.126 165 R CA 1.454 57.186 56.100 -0.613 0.000 0.963 165 R CB -0.427 29.420 30.300 -0.756 0.000 0.858 165 R HN 0.490 nan 8.270 nan 0.000 0.435 166 I N 0.797 120.988 120.570 -0.631 0.000 2.286 166 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 166 I C 2.474 178.474 176.117 -0.196 0.000 1.115 166 I CA 1.171 62.193 61.300 -0.465 0.000 1.392 166 I CB -0.287 37.571 38.000 -0.236 0.000 1.065 166 I HN 0.308 nan 8.210 nan 0.000 0.418 167 A N 0.666 123.455 122.820 -0.051 0.000 1.902 167 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 167 A C 2.533 180.153 177.584 0.059 0.000 1.181 167 A CA 1.785 53.875 52.037 0.088 0.000 0.623 167 A CB -0.742 18.430 19.000 0.287 0.000 0.818 167 A HN 0.420 nan 8.150 nan 0.000 0.443 168 A N -1.283 121.532 122.820 -0.010 0.000 1.898 168 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 168 A C 1.960 179.646 177.584 0.170 0.000 1.181 168 A CA 1.406 53.467 52.037 0.041 0.000 0.620 168 A CB -0.791 18.195 19.000 -0.023 0.000 0.819 168 A HN 0.701 nan 8.150 nan 0.000 0.442 169 W N -0.176 121.084 121.300 -0.068 0.000 2.338 169 W HA -0.114 4.546 4.660 -0.000 0.000 0.304 169 W C 2.447 179.094 176.519 0.212 0.000 1.212 169 W CA 1.076 58.408 57.345 -0.020 0.000 1.264 169 W CB -1.147 28.014 29.460 -0.497 0.000 1.142 169 W HN 0.299 nan 8.180 nan 0.000 0.512 170 M N -0.246 119.565 119.600 0.350 0.000 2.117 170 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 170 M C 2.318 178.909 176.300 0.486 0.000 1.065 170 M CA 2.098 57.694 55.300 0.493 0.000 1.114 170 M CB -0.782 31.897 32.600 0.133 0.000 1.361 170 M HN -0.053 nan 8.290 nan 0.000 0.408 171 A N -0.322 122.674 122.820 0.294 0.000 1.933 171 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 171 A C 2.166 179.872 177.584 0.203 0.000 1.175 171 A CA 2.132 54.303 52.037 0.224 0.000 0.628 171 A CB -1.055 18.030 19.000 0.141 0.000 0.814 171 A HN 0.446 nan 8.150 nan 0.000 0.444 172 T N -1.759 112.915 114.554 0.202 0.000 2.737 172 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 172 T C 1.812 176.615 174.700 0.172 0.000 1.038 172 T CA 1.626 63.781 62.100 0.091 0.000 1.144 172 T CB -0.407 68.400 68.868 -0.102 0.000 0.866 172 T HN 0.538 nan 8.240 nan 0.000 0.434 173 Y N 1.356 121.845 120.300 0.314 0.000 2.181 173 Y HA -0.021 4.529 4.550 0.000 0.000 0.288 173 Y C 2.166 178.078 175.900 0.020 0.000 1.146 173 Y CA 0.909 59.193 58.100 0.307 0.000 1.164 173 Y CB -0.407 38.368 38.460 0.524 0.000 0.982 173 Y HN 0.098 nan 8.280 nan 0.000 0.515 174 L N 0.051 121.418 121.223 0.240 0.000 1.989 174 L HA -0.309 4.031 4.340 -0.000 0.000 0.211 174 L C 1.926 178.806 176.870 0.018 0.000 1.071 174 L CA 1.951 56.825 54.840 0.056 0.000 0.749 174 L CB -0.573 41.613 42.059 0.213 0.000 0.890 174 L HN 0.318 nan 8.230 nan 0.000 0.431 175 N N -0.073 118.656 118.700 0.048 0.000 2.166 175 N HA -0.212 4.528 4.740 -0.000 0.000 0.186 175 N C 1.409 176.860 175.510 -0.097 0.000 1.019 175 N CA 1.673 54.725 53.050 0.003 0.000 0.856 175 N CB -0.297 38.200 38.487 0.016 0.000 0.993 175 N HN 0.464 nan 8.380 nan 0.000 0.426 176 D N -0.362 119.917 120.400 -0.200 0.000 2.146 176 D HA -0.061 4.579 4.640 -0.000 0.000 0.209 176 D C 1.588 177.611 176.300 -0.461 0.000 0.973 176 D CA 1.205 54.980 54.000 -0.374 0.000 0.860 176 D CB 0.019 40.489 40.800 -0.551 0.000 1.015 176 D HN 0.232 nan 8.370 nan 0.000 0.465 177 H N -0.655 118.166 119.070 -0.414 0.000 2.520 177 H HA 0.222 4.778 4.556 -0.000 0.000 0.279 177 H C 1.949 177.007 175.328 -0.450 0.000 0.990 177 H CA 0.479 56.218 56.048 -0.514 0.000 1.288 177 H CB 0.570 29.781 29.762 -0.919 0.000 1.446 177 H HN 0.210 nan 8.280 nan 0.000 0.538 178 L N 0.001 121.055 121.223 -0.282 0.000 2.316 178 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 178 L C 2.352 179.156 176.870 -0.109 0.000 1.070 178 L CA 0.260 54.938 54.840 -0.271 0.000 0.820 178 L CB 0.006 41.862 42.059 -0.338 0.000 0.992 178 L HN -0.024 nan 8.230 nan 0.000 0.466 179 E N 0.845 121.009 120.200 -0.060 0.000 2.097 179 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 179 E C -0.295 176.278 176.600 -0.045 0.000 1.000 179 E CA 1.569 57.959 56.400 -0.016 0.000 0.804 179 E CB -1.301 28.413 29.700 0.022 0.000 0.740 179 E HN 0.342 nan 8.360 nan 0.000 0.454 180 P HA -0.188 nan 4.420 nan 0.000 0.216 180 P C 1.222 178.490 177.300 -0.053 0.000 1.157 180 P CA 1.465 64.534 63.100 -0.052 0.000 0.880 180 P CB -0.304 31.366 31.700 -0.050 0.000 0.791 181 W N -0.084 121.084 121.300 -0.221 0.000 2.407 181 W HA -0.085 4.575 4.660 -0.000 0.000 0.305 181 W C 2.080 178.412 176.519 -0.311 0.000 1.196 181 W CA 1.147 58.334 57.345 -0.263 0.000 1.311 181 W CB -0.758 28.506 29.460 -0.327 0.000 1.135 181 W HN -0.220 nan 8.180 nan 0.000 0.514 182 I N 0.628 121.146 120.570 -0.086 0.000 2.118 182 I HA -0.406 3.764 4.170 -0.000 0.000 0.241 182 I C 2.591 178.534 176.117 -0.291 0.000 1.070 182 I CA 1.412 62.544 61.300 -0.281 0.000 1.327 182 I CB -0.769 37.060 38.000 -0.285 0.000 1.034 182 I HN 0.056 nan 8.210 nan 0.000 0.405 183 Q N 0.221 119.906 119.800 -0.192 0.000 2.124 183 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 183 Q C 2.038 177.927 176.000 -0.186 0.000 0.977 183 Q CA 1.443 57.165 55.803 -0.135 0.000 0.850 183 Q CB -0.409 28.283 28.738 -0.076 0.000 0.901 183 Q HN 0.442 nan 8.270 nan 0.000 0.429 184 E N 0.927 120.959 120.200 -0.280 0.000 2.268 184 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 184 E C 0.135 176.502 176.600 -0.387 0.000 0.995 184 E CA 0.791 57.008 56.400 -0.305 0.000 0.836 184 E CB -0.026 29.471 29.700 -0.338 0.000 0.763 184 E HN 0.277 nan 8.360 nan 0.000 0.491 185 N N -1.071 117.298 118.700 -0.551 0.000 2.328 185 N HA 0.325 5.065 4.740 -0.000 0.000 0.247 185 N C 0.124 175.559 175.510 -0.125 0.000 1.165 185 N CA 0.456 53.208 53.050 -0.497 0.000 0.873 185 N CB 1.397 39.200 38.487 -1.139 0.000 1.125 185 N HN 0.204 nan 8.380 nan 0.000 0.513 186 G N -0.917 107.838 108.800 -0.074 0.000 2.218 186 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.216 186 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.216 186 G C 0.562 175.500 174.900 0.062 0.000 0.994 186 G CA -0.073 45.044 45.100 0.028 0.000 0.637 186 G HN 0.780 nan 8.290 nan 0.000 0.505 187 G N -1.412 107.416 108.800 0.046 0.000 2.796 187 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.226 187 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.226 187 G C 0.596 175.553 174.900 0.095 0.000 1.381 187 G CA 0.482 45.606 45.100 0.040 0.000 0.867 187 G HN 1.025 nan 8.290 nan 0.000 0.552 188 W N -0.290 121.132 121.300 0.202 0.000 2.468 188 W HA 0.071 4.731 4.660 -0.000 0.000 0.262 188 W C 2.232 178.832 176.519 0.134 0.000 1.241 188 W CA 0.970 58.424 57.345 0.181 0.000 1.232 188 W CB 0.002 29.530 29.460 0.115 0.000 1.124 188 W HN 0.578 nan 8.180 nan 0.000 0.597 189 D N -0.730 119.825 120.400 0.259 0.000 2.117 189 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 189 D C 2.079 178.425 176.300 0.077 0.000 0.987 189 D CA 1.806 55.897 54.000 0.151 0.000 0.829 189 D CB -0.753 40.109 40.800 0.103 0.000 0.961 189 D HN 0.039 nan 8.370 nan 0.000 0.460 190 T N 0.321 114.906 114.554 0.050 0.000 2.867 190 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 190 T C 1.634 176.184 174.700 -0.249 0.000 1.057 190 T CA 0.399 62.474 62.100 -0.041 0.000 1.136 190 T CB -0.315 68.593 68.868 0.067 0.000 0.874 190 T HN 0.120 nan 8.240 nan 0.000 0.466 191 F N 2.041 121.685 119.950 -0.510 0.000 2.102 191 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 191 F C 2.195 177.909 175.800 -0.144 0.000 1.105 191 F CA 0.873 58.484 58.000 -0.647 0.000 1.239 191 F CB -0.677 38.085 39.000 -0.398 0.000 0.991 191 F HN -0.095 nan 8.300 nan 0.000 0.474 192 V N 0.780 120.685 119.914 -0.015 0.000 2.332 192 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 192 V C 2.432 178.446 176.094 -0.134 0.000 1.055 192 V CA 2.283 64.542 62.300 -0.069 0.000 1.038 192 V CB -0.890 30.973 31.823 0.067 0.000 0.651 192 V HN 0.490 nan 8.190 nan 0.000 0.450 193 E N -0.198 119.938 120.200 -0.107 0.000 2.085 193 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 193 E C 2.059 178.564 176.600 -0.158 0.000 0.994 193 E CA 1.527 57.865 56.400 -0.103 0.000 0.801 193 E CB -0.055 29.602 29.700 -0.071 0.000 0.743 193 E HN 0.464 nan 8.360 nan 0.000 0.453 194 L N -0.716 120.359 121.223 -0.247 0.000 2.209 194 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 194 L C 1.416 178.034 176.870 -0.420 0.000 1.094 194 L CA 1.227 55.870 54.840 -0.328 0.000 0.790 194 L CB -0.108 41.700 42.059 -0.418 0.000 0.932 194 L HN 0.213 nan 8.230 nan 0.000 0.447 195 Y N -1.303 118.702 120.300 -0.492 0.000 2.430 195 Y HA 0.410 4.960 4.550 -0.000 0.000 0.248 195 Y C 1.648 177.376 175.900 -0.287 0.000 1.108 195 Y CA -0.338 57.504 58.100 -0.429 0.000 1.264 195 Y CB -0.331 37.693 38.460 -0.725 0.000 1.172 195 Y HN 0.015 nan 8.280 nan 0.000 0.520 196 G N 0.747 109.477 108.800 -0.117 0.000 2.667 196 G HA2 0.322 4.282 3.960 -0.000 0.000 0.250 196 G HA3 0.322 4.282 3.960 -0.000 0.000 0.250 196 G C 0.284 175.158 174.900 -0.043 0.000 1.212 196 G CA 0.547 45.607 45.100 -0.067 0.000 0.874 196 G HN 0.733 nan 8.290 nan 0.000 0.561 197 N N 0.000 118.684 118.700 -0.026 0.000 1.763 197 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 197 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 197 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667