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 3odi_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 3.790 123.721 119.914 0.029 0.000 2.498 2 V HA 0.370 4.488 4.120 -0.002 0.000 0.279 2 V C 0.169 176.288 176.094 0.043 0.000 1.048 2 V CA -0.754 61.566 62.300 0.034 0.000 0.967 2 V CB 1.117 32.957 31.823 0.028 0.000 0.988 2 V HN 0.826 nan 8.190 nan 0.000 0.473 3 N N 6.027 124.760 118.700 0.056 0.000 2.447 3 N HA 0.157 4.896 4.740 -0.002 0.000 0.263 3 N C -2.176 173.358 175.510 0.041 0.000 1.226 3 N CA -0.878 52.209 53.050 0.062 0.000 0.906 3 N CB 0.468 39.011 38.487 0.094 0.000 1.060 3 N HN 0.494 nan 8.380 nan 0.000 0.468 4 P HA 0.192 nan 4.420 nan 0.000 0.276 4 P C -0.635 176.688 177.300 0.038 0.000 1.244 4 P CA -0.266 62.859 63.100 0.041 0.000 0.801 4 P CB 0.811 32.540 31.700 0.048 0.000 1.006 5 T N 0.740 115.328 114.554 0.058 0.000 2.812 5 T HA 0.470 4.819 4.350 -0.002 0.000 0.282 5 T C -0.101 174.677 174.700 0.131 0.000 0.990 5 T CA -0.456 61.688 62.100 0.074 0.000 0.960 5 T CB 0.991 69.893 68.868 0.057 0.000 0.948 5 T HN 0.370 nan 8.240 nan 0.000 0.438 6 V N 1.394 121.415 119.914 0.178 0.000 2.919 6 V HA 0.981 5.099 4.120 -0.002 0.000 0.316 6 V C -0.945 175.312 176.094 0.270 0.000 1.077 6 V CA -1.388 61.038 62.300 0.210 0.000 0.977 6 V CB 1.523 33.453 31.823 0.179 0.000 1.039 6 V HN 0.791 nan 8.190 nan 0.000 0.441 7 F N 0.974 121.026 119.950 0.171 0.000 2.546 7 F HA 0.918 5.443 4.527 -0.002 0.000 0.320 7 F C -1.579 174.483 175.800 0.438 0.000 1.076 7 F CA -1.364 56.726 58.000 0.150 0.000 0.928 7 F CB 1.809 40.863 39.000 0.089 0.000 1.189 7 F HN 0.424 nan 8.300 nan 0.000 0.465 8 F N 1.693 121.816 119.950 0.290 0.000 2.482 8 F HA 0.363 4.888 4.527 -0.003 0.000 0.331 8 F C -0.548 175.435 175.800 0.305 0.000 1.115 8 F CA -1.543 56.611 58.000 0.255 0.000 0.955 8 F CB 1.694 40.921 39.000 0.378 0.000 1.136 8 F HN 0.485 nan 8.300 nan 0.000 0.452 9 D N 4.446 125.121 120.400 0.459 0.000 2.359 9 D HA 0.273 4.912 4.640 -0.002 0.000 0.230 9 D C 0.232 176.660 176.300 0.214 0.000 1.118 9 D CA -0.095 54.089 54.000 0.306 0.000 0.844 9 D CB 1.375 42.339 40.800 0.273 0.000 1.059 9 D HN 0.080 nan 8.370 nan 0.000 0.493 10 I N 1.525 122.207 120.570 0.187 0.000 2.472 10 I HA 0.454 4.622 4.170 -0.002 0.000 0.290 10 I C 0.675 176.839 176.117 0.078 0.000 1.016 10 I CA -0.823 60.560 61.300 0.138 0.000 1.348 10 I CB 0.804 38.873 38.000 0.114 0.000 1.417 10 I HN 0.234 nan 8.210 nan 0.000 0.521 11 A N 6.012 128.860 122.820 0.047 0.000 2.401 11 A HA 0.756 5.074 4.320 -0.002 0.000 0.310 11 A C -0.965 176.580 177.584 -0.067 0.000 1.075 11 A CA -0.514 51.523 52.037 0.001 0.000 0.746 11 A CB 1.704 20.709 19.000 0.009 0.000 1.277 11 A HN 0.392 nan 8.150 nan 0.000 0.425 12 V N 2.555 122.392 119.914 -0.128 0.000 2.350 12 V HA 0.324 4.443 4.120 -0.002 0.000 0.285 12 V C -0.428 175.549 176.094 -0.194 0.000 1.014 12 V CA -0.390 61.739 62.300 -0.284 0.000 0.831 12 V CB 0.895 32.399 31.823 -0.533 0.000 1.000 12 V HN 0.991 nan 8.190 nan 0.000 0.433 13 D N 4.681 124.984 120.400 -0.162 0.000 2.686 13 D HA -0.211 4.428 4.640 -0.002 0.000 0.235 13 D C 1.380 177.645 176.300 -0.058 0.000 1.160 13 D CA 1.680 55.624 54.000 -0.093 0.000 0.645 13 D CB -0.813 39.935 40.800 -0.087 0.000 1.039 13 D HN 1.358 nan 8.370 nan 0.000 0.423 14 G N -0.191 108.581 108.800 -0.046 0.000 2.205 14 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.261 14 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.261 14 G C 0.205 175.095 174.900 -0.018 0.000 0.980 14 G CA 0.599 45.685 45.100 -0.024 0.000 0.632 14 G HN 0.481 nan 8.290 nan 0.000 0.533 15 E N 2.036 122.219 120.200 -0.030 0.000 2.134 15 E HA 0.532 4.880 4.350 -0.002 0.000 0.278 15 E C -2.054 174.541 176.600 -0.008 0.000 0.959 15 E CA -2.281 54.110 56.400 -0.015 0.000 0.783 15 E CB 1.400 31.090 29.700 -0.015 0.000 1.095 15 E HN 0.173 nan 8.360 nan 0.000 0.399 16 P HA -0.088 nan 4.420 nan 0.000 0.264 16 P C -0.239 177.080 177.300 0.031 0.000 1.193 16 P CA 0.185 63.300 63.100 0.025 0.000 0.763 16 P CB 1.022 32.739 31.700 0.029 0.000 0.810 17 L N 2.981 124.229 121.223 0.042 0.000 2.433 17 L HA 0.541 4.879 4.340 -0.002 0.000 0.200 17 L C 0.853 177.758 176.870 0.058 0.000 1.059 17 L CA 1.660 56.535 54.840 0.058 0.000 0.835 17 L CB -0.127 41.975 42.059 0.072 0.000 1.076 17 L HN 0.687 nan 8.230 nan 0.000 0.481 18 G N -0.582 108.256 108.800 0.063 0.000 2.324 18 G HA2 0.208 4.166 3.960 -0.002 0.000 0.293 18 G HA3 0.208 4.166 3.960 -0.002 0.000 0.293 18 G C -1.667 173.282 174.900 0.082 0.000 1.297 18 G CA -0.695 44.439 45.100 0.057 0.000 0.853 18 G HN 0.198 nan 8.290 nan 0.000 0.535 19 R N -0.493 120.044 120.500 0.061 0.000 2.460 19 R HA 0.712 5.051 4.340 -0.002 0.000 0.303 19 R C -0.963 175.352 176.300 0.025 0.000 0.968 19 R CA -0.516 55.636 56.100 0.087 0.000 0.889 19 R CB 1.714 32.045 30.300 0.051 0.000 1.123 19 R HN 0.438 nan 8.270 nan 0.000 0.455 20 V N 3.551 123.478 119.914 0.021 0.000 2.495 20 V HA 0.404 4.522 4.120 -0.002 0.000 0.298 20 V C -0.383 175.450 176.094 -0.435 0.000 1.031 20 V CA -0.744 61.416 62.300 -0.233 0.000 0.871 20 V CB 1.627 33.284 31.823 -0.277 0.000 0.988 20 V HN 0.965 nan 8.190 nan 0.000 0.432 21 S N 3.931 119.314 115.700 -0.529 0.000 2.537 21 S HA 0.881 5.349 4.470 -0.002 0.000 0.301 21 S C -1.132 173.026 174.600 -0.737 0.000 1.092 21 S CA -0.574 57.349 58.200 -0.461 0.000 1.048 21 S CB 1.475 64.582 63.200 -0.154 0.000 1.053 21 S HN 0.351 nan 8.310 nan 0.000 0.501 22 F N 0.413 120.278 119.950 -0.142 0.000 2.540 22 F HA 0.498 5.024 4.527 -0.003 0.000 0.317 22 F C 0.324 175.986 175.800 -0.230 0.000 1.104 22 F CA -0.856 56.996 58.000 -0.247 0.000 0.913 22 F CB 1.717 40.494 39.000 -0.372 0.000 1.170 22 F HN 0.727 nan 8.300 nan 0.000 0.450 23 E N 3.693 123.813 120.200 -0.134 0.000 2.289 23 E HA 0.418 4.767 4.350 -0.002 0.000 0.278 23 E C -1.304 175.008 176.600 -0.480 0.000 1.032 23 E CA -0.421 55.844 56.400 -0.224 0.000 0.854 23 E CB 0.820 30.404 29.700 -0.194 0.000 1.046 23 E HN 0.614 nan 8.360 nan 0.000 0.409 24 L N 4.982 126.020 121.223 -0.308 0.000 2.282 24 L HA 0.291 4.629 4.340 -0.002 0.000 0.288 24 L C -0.430 176.317 176.870 -0.204 0.000 1.033 24 L CA -0.863 53.788 54.840 -0.315 0.000 0.807 24 L CB 0.641 42.673 42.059 -0.044 0.000 1.209 24 L HN 0.619 nan 8.230 nan 0.000 0.423 25 F N 2.292 122.245 119.950 0.004 0.000 2.659 25 F HA 0.176 4.701 4.527 -0.002 0.000 0.360 25 F C 1.459 177.280 175.800 0.035 0.000 1.218 25 F CA -0.502 57.502 58.000 0.007 0.000 1.317 25 F CB -0.480 38.507 39.000 -0.021 0.000 1.697 25 F HN 0.587 nan 8.300 nan 0.000 0.637 26 A N 0.411 123.336 122.820 0.175 0.000 2.121 26 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 26 A C 2.014 179.657 177.584 0.098 0.000 1.154 26 A CA 1.438 53.545 52.037 0.118 0.000 0.679 26 A CB -0.491 18.558 19.000 0.082 0.000 0.795 26 A HN 0.525 nan 8.150 nan 0.000 0.458 27 D N -0.722 119.745 120.400 0.111 0.000 2.347 27 D HA -0.074 4.564 4.640 -0.002 0.000 0.215 27 D C 1.366 177.696 176.300 0.051 0.000 0.976 27 D CA 0.809 54.850 54.000 0.068 0.000 0.884 27 D CB -0.020 40.815 40.800 0.058 0.000 0.915 27 D HN 0.315 nan 8.370 nan 0.000 0.526 28 K N 0.057 120.503 120.400 0.076 0.000 2.344 28 K HA 0.152 4.471 4.320 -0.002 0.000 0.200 28 K C 0.693 177.325 176.600 0.054 0.000 1.132 28 K CA 0.598 56.913 56.287 0.046 0.000 0.935 28 K CB 1.536 34.050 32.500 0.025 0.000 1.089 28 K HN 0.188 nan 8.250 nan 0.000 0.496 29 V N 0.567 120.538 119.914 0.095 0.000 2.462 29 V HA 0.259 4.378 4.120 -0.002 0.000 0.257 29 V C -2.279 173.866 176.094 0.085 0.000 0.944 29 V CA -1.397 60.952 62.300 0.082 0.000 0.903 29 V CB 1.305 33.193 31.823 0.109 0.000 1.128 29 V HN -0.127 nan 8.190 nan 0.000 0.486 30 P HA -0.123 nan 4.420 nan 0.000 0.218 30 P C 1.459 178.781 177.300 0.037 0.000 1.149 30 P CA 1.300 64.429 63.100 0.048 0.000 0.817 30 P CB 0.688 32.404 31.700 0.026 0.000 0.785 31 K N -0.208 120.197 120.400 0.008 0.000 2.025 31 K HA -0.069 4.249 4.320 -0.002 0.000 0.207 31 K C 2.044 178.673 176.600 0.048 0.000 1.049 31 K CA 1.915 58.179 56.287 -0.039 0.000 0.933 31 K CB -0.575 31.826 32.500 -0.165 0.000 0.714 31 K HN -0.013 nan 8.250 nan 0.000 0.438 32 T N 0.493 115.110 114.554 0.106 0.000 2.777 32 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 32 T C 1.854 176.499 174.700 -0.093 0.000 1.040 32 T CA 1.205 63.358 62.100 0.089 0.000 1.141 32 T CB -0.300 68.598 68.868 0.050 0.000 0.868 32 T HN 0.371 nan 8.240 nan 0.000 0.444 33 A N 1.581 124.421 122.820 0.033 0.000 1.898 33 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 33 A C 2.224 179.866 177.584 0.096 0.000 1.181 33 A CA 1.917 54.022 52.037 0.114 0.000 0.620 33 A CB -0.595 18.491 19.000 0.142 0.000 0.819 33 A HN 0.463 nan 8.150 nan 0.000 0.442 34 E N 0.708 120.946 120.200 0.062 0.000 2.110 34 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 34 E C 1.770 178.345 176.600 -0.042 0.000 0.988 34 E CA 1.675 58.094 56.400 0.031 0.000 0.804 34 E CB -0.442 29.290 29.700 0.053 0.000 0.745 34 E HN 0.625 nan 8.360 nan 0.000 0.458 35 N N -0.684 117.978 118.700 -0.064 0.000 2.043 35 N HA -0.196 4.543 4.740 -0.002 0.000 0.193 35 N C 1.637 177.086 175.510 -0.102 0.000 1.037 35 N CA 1.690 54.614 53.050 -0.210 0.000 0.851 35 N CB -0.598 37.771 38.487 -0.198 0.000 1.027 35 N HN 0.276 nan 8.380 nan 0.000 0.422 36 F N 1.328 121.197 119.950 -0.135 0.000 2.134 36 F HA -0.049 4.477 4.527 -0.002 0.000 0.299 36 F C 2.609 178.390 175.800 -0.032 0.000 1.097 36 F CA 1.349 59.343 58.000 -0.011 0.000 1.264 36 F CB -0.317 38.706 39.000 0.040 0.000 1.001 36 F HN 0.023 nan 8.300 nan 0.000 0.479 37 R N 0.355 120.930 120.500 0.127 0.000 2.080 37 R HA -0.217 4.121 4.340 -0.002 0.000 0.236 37 R C 2.352 178.564 176.300 -0.147 0.000 1.137 37 R CA 1.649 57.758 56.100 0.015 0.000 0.943 37 R CB -0.830 29.492 30.300 0.038 0.000 0.846 37 R HN 0.391 nan 8.270 nan 0.000 0.431 38 A N 0.911 123.609 122.820 -0.203 0.000 1.902 38 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 38 A C 2.246 179.571 177.584 -0.432 0.000 1.181 38 A CA 1.158 53.017 52.037 -0.296 0.000 0.623 38 A CB -0.479 18.327 19.000 -0.324 0.000 0.818 38 A HN 0.351 nan 8.150 nan 0.000 0.443 39 L N -0.437 120.460 121.223 -0.543 0.000 2.201 39 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 39 L C 2.632 179.055 176.870 -0.746 0.000 1.105 39 L CA 1.219 55.557 54.840 -0.835 0.000 0.775 39 L CB -0.286 41.023 42.059 -1.251 0.000 0.913 39 L HN 0.293 nan 8.230 nan 0.000 0.440 40 S N -0.946 114.469 115.700 -0.476 0.000 2.414 40 S HA -0.121 4.347 4.470 -0.002 0.000 0.227 40 S C 2.078 176.538 174.600 -0.233 0.000 1.022 40 S CA 1.576 59.641 58.200 -0.225 0.000 0.958 40 S CB -0.164 62.950 63.200 -0.143 0.000 0.797 40 S HN 0.638 nan 8.310 nan 0.000 0.493 41 T N -1.557 112.852 114.554 -0.243 0.000 3.035 41 T HA 0.308 4.656 4.350 -0.002 0.000 0.259 41 T C 1.619 176.183 174.700 -0.226 0.000 1.078 41 T CA 1.014 62.997 62.100 -0.195 0.000 1.132 41 T CB -0.324 68.455 68.868 -0.148 0.000 0.900 41 T HN 0.543 nan 8.240 nan 0.000 0.480 42 G N 2.320 110.926 108.800 -0.324 0.000 2.143 42 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.248 42 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.248 42 G C 0.606 175.304 174.900 -0.338 0.000 0.991 42 G CA 0.589 45.472 45.100 -0.362 0.000 0.689 42 G HN 0.808 nan 8.290 nan 0.000 0.522 43 E N -0.285 119.726 120.200 -0.314 0.000 2.338 43 E HA -0.025 4.324 4.350 -0.002 0.000 0.197 43 E C 1.706 178.128 176.600 -0.296 0.000 1.007 43 E CA 0.826 57.076 56.400 -0.250 0.000 0.849 43 E CB -0.087 29.498 29.700 -0.192 0.000 0.774 43 E HN 0.317 nan 8.360 nan 0.000 0.506 44 K N 0.095 120.214 120.400 -0.469 0.000 2.444 44 K HA 0.105 4.424 4.320 -0.002 0.000 0.193 44 K C 1.175 177.474 176.600 -0.502 0.000 1.024 44 K CA 0.730 56.700 56.287 -0.527 0.000 1.077 44 K CB 0.935 32.971 32.500 -0.772 0.000 0.833 44 K HN 0.400 nan 8.250 nan 0.000 0.517 45 G N 1.384 109.930 108.800 -0.424 0.000 2.179 45 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.220 45 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.220 45 G C -0.003 174.856 174.900 -0.069 0.000 0.990 45 G CA 0.113 45.107 45.100 -0.177 0.000 0.646 45 G HN 0.322 nan 8.290 nan 0.000 0.517 46 F N -2.107 117.717 119.950 -0.209 0.000 2.711 46 F HA 0.876 5.401 4.527 -0.002 0.000 0.313 46 F C 0.479 175.933 175.800 -0.577 0.000 1.141 46 F CA -0.549 57.268 58.000 -0.305 0.000 0.941 46 F CB 1.049 39.939 39.000 -0.183 0.000 1.349 46 F HN 1.201 nan 8.300 nan 0.000 0.464 47 G N -0.077 108.300 108.800 -0.705 0.000 2.368 47 G HA2 0.118 4.076 3.960 -0.002 0.000 0.269 47 G HA3 0.118 4.076 3.960 -0.002 0.000 0.269 47 G C -1.274 173.156 174.900 -0.784 0.000 1.291 47 G CA -0.455 44.013 45.100 -1.054 0.000 0.903 47 G HN 0.629 nan 8.290 nan 0.000 0.483 48 Y N 0.822 120.853 120.300 -0.449 0.000 2.457 48 Y HA 0.250 4.798 4.550 -0.002 0.000 0.292 48 Y C 1.947 177.707 175.900 -0.233 0.000 1.125 48 Y CA 0.667 58.597 58.100 -0.283 0.000 1.254 48 Y CB -0.054 38.207 38.460 -0.332 0.000 1.012 48 Y HN 0.367 nan 8.280 nan 0.000 0.555 49 K N 0.402 120.750 120.400 -0.086 0.000 2.453 49 K HA 0.185 4.504 4.320 -0.002 0.000 0.280 49 K C 1.137 177.728 176.600 -0.014 0.000 1.045 49 K CA 1.094 57.339 56.287 -0.071 0.000 1.059 49 K CB -0.247 32.207 32.500 -0.078 0.000 0.901 49 K HN 0.522 nan 8.250 nan 0.000 0.475 50 G N 2.293 111.091 108.800 -0.002 0.000 2.195 50 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.246 50 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.246 50 G C 0.091 175.030 174.900 0.065 0.000 0.984 50 G CA 0.353 45.471 45.100 0.029 0.000 0.633 50 G HN 0.844 nan 8.290 nan 0.000 0.525 51 S N -0.409 115.344 115.700 0.089 0.000 2.634 51 S HA 0.677 5.145 4.470 -0.002 0.000 0.261 51 S C 0.766 175.419 174.600 0.088 0.000 1.271 51 S CA 0.169 58.464 58.200 0.160 0.000 0.985 51 S CB 1.676 65.001 63.200 0.209 0.000 0.968 51 S HN 1.874 nan 8.310 nan 0.000 0.568 52 C N -0.429 118.941 119.300 0.116 0.000 2.719 52 C HA 0.831 5.289 4.460 -0.002 0.000 0.327 52 C C -0.726 174.285 174.990 0.036 0.000 1.238 52 C CA -1.324 57.766 59.018 0.120 0.000 1.727 52 C CB -0.251 27.570 27.740 0.134 0.000 2.256 52 C HN 0.719 nan 8.230 nan 0.000 0.489 53 F N 2.848 122.829 119.950 0.051 0.000 2.404 53 F HA 0.313 4.839 4.527 -0.003 0.000 0.359 53 F C 2.004 177.808 175.800 0.007 0.000 1.134 53 F CA -0.058 57.940 58.000 -0.005 0.000 1.160 53 F CB 0.281 39.285 39.000 0.006 0.000 1.186 53 F HN 0.806 nan 8.300 nan 0.000 0.526 54 H N 2.060 121.182 119.070 0.087 0.000 2.544 54 H HA 0.209 4.763 4.556 -0.002 0.000 0.269 54 H C 0.341 175.718 175.328 0.082 0.000 0.970 54 H CA 0.127 56.220 56.048 0.074 0.000 1.219 54 H CB 0.428 30.210 29.762 0.034 0.000 1.421 54 H HN 0.481 nan 8.280 nan 0.000 0.555 55 R N 0.845 121.131 120.500 -0.356 0.000 2.500 55 R HA 0.507 4.845 4.340 -0.002 0.000 0.299 55 R C -1.772 174.478 176.300 -0.084 0.000 1.038 55 R CA -0.387 55.597 56.100 -0.194 0.000 0.903 55 R CB 1.157 31.281 30.300 -0.294 0.000 1.177 55 R HN 0.108 nan 8.270 nan 0.000 0.455 56 I N 6.152 126.730 120.570 0.014 0.000 2.447 56 I HA 0.395 4.564 4.170 -0.002 0.000 0.287 56 I C -0.579 175.575 176.117 0.062 0.000 1.023 56 I CA -0.656 60.667 61.300 0.040 0.000 1.083 56 I CB 2.170 40.213 38.000 0.072 0.000 1.245 56 I HN 0.499 nan 8.210 nan 0.000 0.434 57 I N 8.011 128.627 120.570 0.077 0.000 2.420 57 I HA 0.338 4.506 4.170 -0.002 0.000 0.282 57 I C -2.395 173.814 176.117 0.153 0.000 1.019 57 I CA -2.027 59.361 61.300 0.146 0.000 1.130 57 I CB 1.720 39.892 38.000 0.287 0.000 1.262 57 I HN 0.181 nan 8.210 nan 0.000 0.454 58 P HA 0.039 nan 4.420 nan 0.000 0.262 58 P C 0.942 178.316 177.300 0.124 0.000 1.182 58 P CA 0.780 63.931 63.100 0.085 0.000 0.761 58 P CB 0.616 32.342 31.700 0.044 0.000 0.795 59 G N 1.531 110.407 108.800 0.126 0.000 2.184 59 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.264 59 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.264 59 G C 0.333 175.401 174.900 0.280 0.000 0.975 59 G CA 0.317 45.512 45.100 0.157 0.000 0.642 59 G HN 0.517 nan 8.290 nan 0.000 0.536 60 F N 0.599 120.609 119.950 0.101 0.000 2.373 60 F HA 0.746 5.272 4.527 -0.001 0.000 0.253 60 F C 0.581 176.464 175.800 0.137 0.000 0.954 60 F CA 1.412 59.496 58.000 0.140 0.000 1.136 60 F CB 0.142 39.217 39.000 0.125 0.000 1.342 60 F HN 0.496 nan 8.300 nan 0.000 0.701 61 M N -0.374 119.100 119.600 -0.209 0.000 2.833 61 M HA 0.482 4.960 4.480 -0.002 0.000 0.270 61 M C -1.928 174.306 176.300 -0.110 0.000 1.209 61 M CA -1.127 54.028 55.300 -0.241 0.000 0.826 61 M CB 1.632 33.932 32.600 -0.501 0.000 1.657 61 M HN -0.039 nan 8.290 nan 0.000 0.492 62 C N 1.426 120.747 119.300 0.035 0.000 2.303 62 C HA 0.759 5.218 4.460 -0.002 0.000 0.326 62 C C -0.445 174.696 174.990 0.251 0.000 1.285 62 C CA -0.356 58.736 59.018 0.122 0.000 1.675 62 C CB 0.886 28.665 27.740 0.064 0.000 2.289 62 C HN 0.853 nan 8.230 nan 0.000 0.512 63 Q N 1.844 121.708 119.800 0.106 0.000 2.293 63 Q HA 0.650 4.988 4.340 -0.002 0.000 0.261 63 Q C -0.043 175.730 176.000 -0.378 0.000 0.960 63 Q CA -0.023 55.703 55.803 -0.129 0.000 0.882 63 Q CB 1.549 30.118 28.738 -0.281 0.000 1.275 63 Q HN 0.997 nan 8.270 nan 0.000 0.445 64 G N 0.260 108.508 108.800 -0.921 0.000 2.870 64 G HA2 0.604 4.563 3.960 -0.002 0.000 0.299 64 G HA3 0.604 4.563 3.960 -0.002 0.000 0.299 64 G C 0.144 174.370 174.900 -1.124 0.000 1.324 64 G CA -0.185 44.152 45.100 -1.272 0.000 0.808 64 G HN 1.020 nan 8.290 nan 0.000 0.535 65 G N -0.731 107.676 108.800 -0.656 0.000 2.213 65 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.226 65 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.226 65 G C 0.279 175.313 174.900 0.223 0.000 0.992 65 G CA 0.672 45.753 45.100 -0.032 0.000 0.632 65 G HN 0.959 nan 8.290 nan 0.000 0.511 66 D N 1.193 121.606 120.400 0.023 0.000 2.498 66 D HA 0.375 5.013 4.640 -0.002 0.000 0.229 66 D C 1.521 177.740 176.300 -0.135 0.000 1.188 66 D CA -0.642 53.289 54.000 -0.114 0.000 1.028 66 D CB -0.851 39.802 40.800 -0.246 0.000 1.087 66 D HN 0.418 nan 8.370 nan 0.000 0.510 67 F N 0.785 120.706 119.950 -0.048 0.000 2.811 67 F HA 0.123 4.649 4.527 -0.002 0.000 0.301 67 F C 1.673 177.310 175.800 -0.273 0.000 1.151 67 F CA 0.481 58.439 58.000 -0.069 0.000 1.412 67 F CB -0.433 38.621 39.000 0.090 0.000 1.113 67 F HN 0.147 nan 8.300 nan 0.000 0.579 68 T N -2.661 111.504 114.554 -0.649 0.000 3.038 68 T HA 0.254 4.602 4.350 -0.002 0.000 0.244 68 T C 1.719 176.088 174.700 -0.552 0.000 1.016 68 T CA -0.028 61.768 62.100 -0.506 0.000 1.098 68 T CB -0.093 68.489 68.868 -0.476 0.000 0.954 68 T HN 0.311 nan 8.240 nan 0.000 0.469 69 R N -0.004 120.148 120.500 -0.581 0.000 2.419 69 R HA 0.210 4.548 4.340 -0.002 0.000 0.235 69 R C 0.064 176.202 176.300 -0.269 0.000 0.899 69 R CA 0.202 56.087 56.100 -0.359 0.000 1.048 69 R CB 0.124 30.286 30.300 -0.230 0.000 1.182 69 R HN 0.506 nan 8.270 nan 0.000 0.544 70 H N 0.766 119.763 119.070 -0.121 0.000 2.958 70 H HA -0.133 4.421 4.556 -0.002 0.000 0.274 70 H C -0.172 175.065 175.328 -0.152 0.000 1.184 70 H CA 1.354 57.349 56.048 -0.090 0.000 1.143 70 H CB -1.840 27.909 29.762 -0.022 0.000 1.297 70 H HN 0.498 nan 8.280 nan 0.000 0.356 71 N N -2.003 116.532 118.700 -0.274 0.000 2.039 71 N HA 0.267 5.005 4.740 -0.002 0.000 0.228 71 N C 1.352 176.489 175.510 -0.621 0.000 1.369 71 N CA 0.787 53.636 53.050 -0.334 0.000 0.806 71 N CB 0.742 39.168 38.487 -0.102 0.000 1.190 71 N HN 0.367 nan 8.380 nan 0.000 0.506 72 G N -0.069 108.221 108.800 -0.850 0.000 2.238 72 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.217 72 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.217 72 G C 0.928 175.698 174.900 -0.216 0.000 0.996 72 G CA 0.582 45.377 45.100 -0.508 0.000 0.632 72 G HN 0.750 nan 8.290 nan 0.000 0.503 73 T N -1.151 113.278 114.554 -0.207 0.000 3.107 73 T HA 0.571 4.920 4.350 -0.002 0.000 0.249 73 T C 1.317 175.924 174.700 -0.156 0.000 1.096 73 T CA 1.277 63.295 62.100 -0.137 0.000 1.012 73 T CB 0.901 69.704 68.868 -0.109 0.000 0.977 73 T HN 1.410 nan 8.240 nan 0.000 0.527 74 G N -0.294 108.377 108.800 -0.215 0.000 3.257 74 G HA2 0.653 4.611 3.960 -0.002 0.000 0.205 74 G HA3 0.653 4.611 3.960 -0.002 0.000 0.205 74 G C 0.172 174.892 174.900 -0.300 0.000 1.234 74 G CA -0.427 44.515 45.100 -0.264 0.000 0.918 74 G HN 1.051 nan 8.290 nan 0.000 0.602 75 G N -1.049 107.449 108.800 -0.505 0.000 2.733 75 G HA2 0.391 4.349 3.960 -0.002 0.000 0.686 75 G HA3 0.391 4.349 3.960 -0.002 0.000 0.686 75 G C -0.528 174.129 174.900 -0.406 0.000 1.373 75 G CA 0.248 44.952 45.100 -0.659 0.000 0.838 75 G HN 1.409 nan 8.290 nan 0.000 0.588 76 K N -1.237 118.982 120.400 -0.303 0.000 2.556 76 K HA 0.810 5.128 4.320 -0.002 0.000 0.274 76 K C 0.109 176.824 176.600 0.193 0.000 0.966 76 K CA -0.401 55.860 56.287 -0.043 0.000 0.865 76 K CB 1.520 33.933 32.500 -0.146 0.000 1.444 76 K HN 1.489 nan 8.250 nan 0.000 0.433 77 S N 0.251 116.074 115.700 0.205 0.000 2.669 77 S HA 0.276 4.744 4.470 -0.002 0.000 0.270 77 S C 1.333 175.972 174.600 0.066 0.000 1.225 77 S CA -0.778 57.533 58.200 0.185 0.000 0.991 77 S CB 0.208 63.601 63.200 0.322 0.000 0.987 77 S HN 0.816 nan 8.310 nan 0.000 0.552 78 I N -1.859 118.557 120.570 -0.256 0.000 3.176 78 I HA 0.084 4.252 4.170 -0.002 0.000 0.275 78 I C 0.589 176.499 176.117 -0.345 0.000 1.298 78 I CA 0.676 61.796 61.300 -0.300 0.000 1.445 78 I CB -0.547 37.100 38.000 -0.589 0.000 1.075 78 I HN 0.591 nan 8.210 nan 0.000 0.482 79 Y N 2.133 122.413 120.300 -0.033 0.000 2.449 79 Y HA 0.620 5.169 4.550 -0.002 0.000 0.254 79 Y C 1.318 177.232 175.900 0.024 0.000 1.140 79 Y CA -0.181 57.890 58.100 -0.049 0.000 1.272 79 Y CB 0.035 38.399 38.460 -0.160 0.000 1.114 79 Y HN 0.346 nan 8.280 nan 0.000 0.525 80 G N 0.549 109.440 108.800 0.151 0.000 2.346 80 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.294 80 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.294 80 G C 0.386 175.355 174.900 0.115 0.000 1.294 80 G CA -0.226 44.943 45.100 0.114 0.000 0.962 80 G HN 0.188 nan 8.290 nan 0.000 0.508 81 E N 0.004 120.248 120.200 0.072 0.000 2.153 81 E HA -0.039 4.310 4.350 -0.002 0.000 0.194 81 E C 0.902 177.560 176.600 0.097 0.000 0.988 81 E CA 1.541 57.969 56.400 0.046 0.000 0.811 81 E CB -0.175 29.530 29.700 0.009 0.000 0.746 81 E HN 0.759 nan 8.360 nan 0.000 0.466 82 K N -0.355 120.135 120.400 0.150 0.000 2.556 82 K HA 0.453 4.772 4.320 -0.002 0.000 0.274 82 K C -1.185 175.598 176.600 0.306 0.000 0.966 82 K CA -0.995 55.401 56.287 0.182 0.000 0.865 82 K CB 1.594 34.137 32.500 0.071 0.000 1.444 82 K HN 0.083 nan 8.250 nan 0.000 0.433 83 F N -1.318 118.686 119.950 0.090 0.000 2.643 83 F HA 0.477 5.002 4.527 -0.002 0.000 0.314 83 F C -0.562 175.256 175.800 0.031 0.000 1.096 83 F CA -1.138 56.901 58.000 0.066 0.000 0.953 83 F CB 1.047 40.110 39.000 0.106 0.000 1.345 83 F HN 0.599 nan 8.300 nan 0.000 0.468 84 E N 0.499 120.738 120.200 0.065 0.000 2.404 84 E HA 0.063 4.412 4.350 -0.002 0.000 0.261 84 E C -1.027 175.480 176.600 -0.155 0.000 1.074 84 E CA -0.305 56.068 56.400 -0.045 0.000 0.917 84 E CB 0.340 30.049 29.700 0.015 0.000 0.965 84 E HN 0.591 nan 8.360 nan 0.000 0.433 85 D N 2.316 122.622 120.400 -0.158 0.000 2.412 85 D HA -0.045 4.594 4.640 -0.002 0.000 0.257 85 D C 0.810 176.958 176.300 -0.254 0.000 1.217 85 D CA 0.279 54.130 54.000 -0.247 0.000 0.897 85 D CB 0.894 41.559 40.800 -0.225 0.000 1.132 85 D HN 0.635 nan 8.370 nan 0.000 0.493 86 E N 2.561 122.633 120.200 -0.213 0.000 2.028 86 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 86 E C 0.148 176.622 176.600 -0.210 0.000 0.988 86 E CA 1.065 57.387 56.400 -0.130 0.000 0.799 86 E CB 0.327 30.006 29.700 -0.035 0.000 0.755 86 E HN 0.672 nan 8.360 nan 0.000 0.447 87 N N -3.092 115.386 118.700 -0.371 0.000 3.356 87 N HA 0.097 4.836 4.740 -0.002 0.000 0.246 87 N C -1.402 173.726 175.510 -0.638 0.000 1.480 87 N CA -0.660 52.150 53.050 -0.399 0.000 0.877 87 N CB -0.035 38.374 38.487 -0.130 0.000 1.431 87 N HN -0.061 nan 8.380 nan 0.000 0.500 88 F N -0.104 119.869 119.950 0.037 0.000 2.881 88 F HA 0.541 5.067 4.527 -0.002 0.000 0.343 88 F C 1.059 176.872 175.800 0.022 0.000 1.233 88 F CA -0.716 57.308 58.000 0.040 0.000 1.262 88 F CB -0.239 38.791 39.000 0.051 0.000 0.980 88 F HN 0.421 nan 8.300 nan 0.000 0.506 89 I N -0.147 120.481 120.570 0.097 0.000 2.163 89 I HA -0.221 3.948 4.170 -0.002 0.000 0.243 89 I C 0.940 177.075 176.117 0.029 0.000 1.085 89 I CA 1.293 62.623 61.300 0.051 0.000 1.347 89 I CB -0.116 37.888 38.000 0.006 0.000 1.044 89 I HN 0.022 nan 8.210 nan 0.000 0.408 90 L N 1.403 122.633 121.223 0.011 0.000 2.375 90 L HA 0.261 4.599 4.340 -0.002 0.000 0.271 90 L C 0.012 176.864 176.870 -0.029 0.000 1.107 90 L CA -0.489 54.325 54.840 -0.045 0.000 0.806 90 L CB 0.581 42.588 42.059 -0.087 0.000 1.146 90 L HN -0.002 nan 8.230 nan 0.000 0.447 91 K N 0.366 120.733 120.400 -0.054 0.000 2.211 91 K HA 0.382 4.700 4.320 -0.002 0.000 0.237 91 K C -0.736 175.798 176.600 -0.109 0.000 1.002 91 K CA -0.927 55.345 56.287 -0.024 0.000 0.885 91 K CB 0.900 33.420 32.500 0.035 0.000 1.136 91 K HN 0.379 nan 8.250 nan 0.000 0.448 92 H N 0.686 119.762 119.070 0.009 0.000 3.118 92 H HA 0.073 4.628 4.556 -0.002 0.000 0.266 92 H C 0.799 176.115 175.328 -0.021 0.000 1.465 92 H CA 0.063 56.101 56.048 -0.017 0.000 1.460 92 H CB -0.184 29.548 29.762 -0.050 0.000 1.661 92 H HN 0.585 nan 8.280 nan 0.000 0.516 93 T N -0.798 113.787 114.554 0.052 0.000 3.067 93 T HA 0.335 4.683 4.350 -0.002 0.000 0.257 93 T C 1.139 175.867 174.700 0.047 0.000 1.105 93 T CA 0.310 62.433 62.100 0.039 0.000 1.104 93 T CB 0.508 69.381 68.868 0.008 0.000 0.925 93 T HN 0.616 nan 8.240 nan 0.000 0.498 94 G N 1.023 109.856 108.800 0.055 0.000 2.325 94 G HA2 0.475 4.433 3.960 -0.002 0.000 0.295 94 G HA3 0.475 4.433 3.960 -0.002 0.000 0.295 94 G C -3.373 171.565 174.900 0.063 0.000 1.274 94 G CA -1.127 44.009 45.100 0.059 0.000 0.857 94 G HN -0.014 nan 8.290 nan 0.000 0.499 95 P HA 0.387 nan 4.420 nan 0.000 0.268 95 P C 0.921 178.244 177.300 0.039 0.000 1.205 95 P CA 1.884 65.019 63.100 0.058 0.000 0.771 95 P CB 1.065 32.796 31.700 0.052 0.000 0.858 96 G N 2.255 111.076 108.800 0.036 0.000 2.194 96 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.236 96 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.236 96 G C 0.187 175.078 174.900 -0.014 0.000 0.987 96 G CA -0.560 44.550 45.100 0.018 0.000 0.635 96 G HN 0.451 nan 8.290 nan 0.000 0.520 97 I N 1.159 121.714 120.570 -0.024 0.000 2.618 97 I HA 0.313 4.481 4.170 -0.002 0.000 0.284 97 I C 0.472 176.441 176.117 -0.248 0.000 1.146 97 I CA -0.339 60.899 61.300 -0.103 0.000 1.425 97 I CB 1.053 39.016 38.000 -0.061 0.000 1.383 97 I HN 0.182 nan 8.210 nan 0.000 0.562 98 L N 7.080 128.028 121.223 -0.459 0.000 2.287 98 L HA 0.472 4.811 4.340 -0.002 0.000 0.287 98 L C -0.169 176.124 176.870 -0.961 0.000 1.022 98 L CA 0.436 54.809 54.840 -0.779 0.000 0.814 98 L CB 1.387 42.761 42.059 -1.142 0.000 1.217 98 L HN 0.626 nan 8.230 nan 0.000 0.420 99 S N 4.814 120.000 115.700 -0.857 0.000 2.595 99 S HA 0.698 5.167 4.470 -0.002 0.000 0.281 99 S C -0.787 173.768 174.600 -0.074 0.000 1.117 99 S CA -0.838 57.054 58.200 -0.512 0.000 0.873 99 S CB 1.172 64.002 63.200 -0.617 0.000 1.108 99 S HN 0.550 nan 8.310 nan 0.000 0.477 100 M N 3.176 123.023 119.600 0.412 0.000 2.162 100 M HA 0.380 4.858 4.480 -0.002 0.000 0.356 100 M C 0.536 177.259 176.300 0.705 0.000 1.303 100 M CA -0.339 55.266 55.300 0.510 0.000 1.116 100 M CB 0.235 33.023 32.600 0.314 0.000 1.632 100 M HN 0.790 nan 8.290 nan 0.000 0.469 101 A N 4.867 128.073 122.820 0.644 0.000 2.386 101 A HA 0.541 4.860 4.320 -0.002 0.000 0.248 101 A C 0.251 178.072 177.584 0.394 0.000 1.082 101 A CA -0.237 52.121 52.037 0.535 0.000 0.789 101 A CB 0.124 19.328 19.000 0.339 0.000 1.025 101 A HN 0.972 nan 8.150 nan 0.000 0.490 102 N N -1.719 117.190 118.700 0.348 0.000 3.277 102 N HA 0.602 5.340 4.740 -0.002 0.000 0.278 102 N C -0.862 174.730 175.510 0.136 0.000 1.544 102 N CA -0.085 53.071 53.050 0.176 0.000 0.869 102 N CB 1.171 39.710 38.487 0.087 0.000 1.584 102 N HN 0.789 nan 8.380 nan 0.000 0.564 103 A N -0.773 122.089 122.820 0.069 0.000 3.105 103 A HA 0.803 5.122 4.320 -0.002 0.000 0.297 103 A C 0.659 178.261 177.584 0.029 0.000 0.977 103 A CA 0.139 52.208 52.037 0.053 0.000 1.020 103 A CB -1.258 17.764 19.000 0.037 0.000 1.098 103 A HN 1.741 nan 8.150 nan 0.000 0.497 104 G N 0.240 109.050 108.800 0.017 0.000 2.592 104 G HA2 0.056 4.015 3.960 -0.002 0.000 0.684 104 G HA3 0.056 4.015 3.960 -0.002 0.000 0.684 104 G C -3.326 171.568 174.900 -0.010 0.000 1.291 104 G CA -0.791 44.307 45.100 -0.002 0.000 0.891 104 G HN 0.235 nan 8.290 nan 0.000 0.544 105 P HA 0.186 nan 4.420 nan 0.000 0.265 105 P C 0.235 177.542 177.300 0.011 0.000 1.193 105 P CA 0.535 63.651 63.100 0.026 0.000 0.765 105 P CB 0.157 31.878 31.700 0.035 0.000 0.823 106 N N 0.192 118.891 118.700 -0.000 0.000 2.725 106 N HA -0.146 4.592 4.740 -0.002 0.000 0.251 106 N C -0.063 175.415 175.510 -0.053 0.000 1.031 106 N CA 1.554 54.579 53.050 -0.041 0.000 0.720 106 N CB -1.962 36.520 38.487 -0.009 0.000 0.930 106 N HN 0.589 nan 8.380 nan 0.000 0.543 107 T N -4.126 110.387 114.554 -0.069 0.000 3.339 107 T HA 0.144 4.492 4.350 -0.002 0.000 0.292 107 T C 0.202 174.854 174.700 -0.081 0.000 1.012 107 T CA -0.632 61.439 62.100 -0.048 0.000 0.937 107 T CB 0.352 69.215 68.868 -0.009 0.000 1.164 107 T HN 0.043 nan 8.240 nan 0.000 0.509 108 N N 1.568 120.122 118.700 -0.242 0.000 2.483 108 N HA 0.335 5.074 4.740 -0.002 0.000 0.264 108 N C 0.834 176.274 175.510 -0.117 0.000 1.197 108 N CA 0.486 53.328 53.050 -0.346 0.000 0.927 108 N CB 1.639 39.518 38.487 -1.014 0.000 1.065 108 N HN 0.573 nan 8.380 nan 0.000 0.461 109 G N 0.570 109.425 108.800 0.091 0.000 2.694 109 G HA2 0.050 4.009 3.960 -0.002 0.000 0.212 109 G HA3 0.050 4.009 3.960 -0.002 0.000 0.212 109 G C 0.623 175.732 174.900 0.348 0.000 2.030 109 G CA 0.084 45.315 45.100 0.218 0.000 0.731 109 G HN 0.543 nan 8.290 nan 0.000 0.795 110 S N -1.003 114.893 115.700 0.326 0.000 2.728 110 S HA 0.301 4.770 4.470 -0.002 0.000 0.257 110 S C 0.493 175.459 174.600 0.610 0.000 1.060 110 S CA -0.200 58.310 58.200 0.518 0.000 1.126 110 S CB 0.316 63.891 63.200 0.625 0.000 1.099 110 S HN 0.366 nan 8.310 nan 0.000 0.617 111 Q N 1.285 121.310 119.800 0.375 0.000 2.314 111 Q HA 0.570 4.909 4.340 -0.002 0.000 0.258 111 Q C -0.828 175.410 176.000 0.396 0.000 0.954 111 Q CA -0.246 55.715 55.803 0.264 0.000 0.890 111 Q CB 0.731 29.561 28.738 0.154 0.000 1.210 111 Q HN 0.649 nan 8.270 nan 0.000 0.410 112 F N -0.016 120.115 119.950 0.303 0.000 2.692 112 F HA 0.796 5.322 4.527 -0.002 0.000 0.320 112 F C -1.289 174.714 175.800 0.337 0.000 1.123 112 F CA -1.681 56.522 58.000 0.337 0.000 0.961 112 F CB 1.074 40.302 39.000 0.380 0.000 1.383 112 F HN 0.394 nan 8.300 nan 0.000 0.483 113 F N -0.218 119.911 119.950 0.298 0.000 2.588 113 F HA 0.819 5.344 4.527 -0.002 0.000 0.310 113 F C -1.707 174.216 175.800 0.205 0.000 1.082 113 F CA -2.040 56.046 58.000 0.144 0.000 0.929 113 F CB 1.353 40.307 39.000 -0.077 0.000 1.254 113 F HN 0.455 nan 8.300 nan 0.000 0.455 114 I N 2.973 123.737 120.570 0.323 0.000 2.328 114 I HA 0.331 4.500 4.170 -0.002 0.000 0.287 114 I C -0.487 175.723 176.117 0.155 0.000 1.012 114 I CA -0.628 60.783 61.300 0.185 0.000 1.195 114 I CB 0.991 39.175 38.000 0.306 0.000 1.350 114 I HN 0.672 nan 8.210 nan 0.000 0.464 115 C N 3.809 123.174 119.300 0.108 0.000 2.644 115 C HA 0.192 4.651 4.460 -0.002 0.000 0.417 115 C C 1.808 176.860 174.990 0.103 0.000 1.304 115 C CA -0.245 58.853 59.018 0.132 0.000 2.035 115 C CB 0.128 27.957 27.740 0.149 0.000 2.673 115 C HN 0.875 nan 8.230 nan 0.000 0.602 116 T N -1.487 113.136 114.554 0.115 0.000 3.085 116 T HA 0.539 4.888 4.350 -0.002 0.000 0.264 116 T C 0.061 174.836 174.700 0.125 0.000 1.019 116 T CA 0.385 62.547 62.100 0.103 0.000 0.910 116 T CB 0.102 69.025 68.868 0.092 0.000 1.059 116 T HN 1.057 nan 8.240 nan 0.000 0.542 117 A N 0.773 123.689 122.820 0.159 0.000 2.588 117 A HA 0.695 5.013 4.320 -0.002 0.000 0.290 117 A C -1.155 176.516 177.584 0.145 0.000 1.136 117 A CA -1.131 51.004 52.037 0.164 0.000 0.681 117 A CB 1.117 20.252 19.000 0.225 0.000 1.282 117 A HN 0.211 nan 8.150 nan 0.000 0.421 118 K N 0.901 121.376 120.400 0.125 0.000 2.379 118 K HA 0.340 4.658 4.320 -0.002 0.000 0.284 118 K C -0.197 176.404 176.600 0.001 0.000 1.044 118 K CA 0.813 57.150 56.287 0.083 0.000 0.974 118 K CB 0.223 32.778 32.500 0.091 0.000 0.962 118 K HN 0.723 nan 8.250 nan 0.000 0.474 119 T N 0.661 115.101 114.554 -0.190 0.000 3.427 119 T HA 0.133 4.482 4.350 -0.002 0.000 0.306 119 T C 0.763 174.975 174.700 -0.814 0.000 1.733 119 T CA -0.734 60.822 62.100 -0.906 0.000 1.599 119 T CB 0.735 69.135 68.868 -0.779 0.000 0.964 119 T HN 0.748 nan 8.240 nan 0.000 0.701 120 E N 1.062 121.057 120.200 -0.342 0.000 2.118 120 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 120 E C 1.352 177.909 176.600 -0.072 0.000 0.992 120 E CA 1.763 58.119 56.400 -0.073 0.000 0.804 120 E CB -0.128 29.630 29.700 0.096 0.000 0.741 120 E HN 0.966 nan 8.360 nan 0.000 0.458 121 W N 0.138 121.440 121.300 0.003 0.000 2.480 121 W HA -0.056 4.603 4.660 -0.001 0.000 0.257 121 W C 1.144 177.656 176.519 -0.012 0.000 1.235 121 W CA 0.313 57.649 57.345 -0.015 0.000 1.218 121 W CB -0.397 29.036 29.460 -0.045 0.000 1.131 121 W HN -0.018 nan 8.180 nan 0.000 0.606 122 L N 0.801 121.740 121.223 -0.473 0.000 2.567 122 L HA 0.113 4.452 4.340 -0.002 0.000 0.225 122 L C 0.382 177.236 176.870 -0.026 0.000 1.119 122 L CA -0.149 54.507 54.840 -0.307 0.000 0.871 122 L CB -0.732 40.880 42.059 -0.744 0.000 1.036 122 L HN -0.238 nan 8.230 nan 0.000 0.459 123 D N 1.083 121.515 120.400 0.054 0.000 2.488 123 D HA 0.221 4.860 4.640 -0.002 0.000 0.238 123 D C 1.295 177.604 176.300 0.014 0.000 1.138 123 D CA 1.400 55.521 54.000 0.202 0.000 0.873 123 D CB 1.038 41.925 40.800 0.146 0.000 1.183 123 D HN 0.264 nan 8.370 nan 0.000 0.458 124 G N 2.023 110.752 108.800 -0.119 0.000 2.199 124 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.254 124 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.254 124 G C 1.147 175.377 174.900 -1.117 0.000 0.982 124 G CA 0.690 45.379 45.100 -0.686 0.000 0.632 124 G HN 0.514 nan 8.290 nan 0.000 0.529 125 K N -0.588 119.556 120.400 -0.427 0.000 2.474 125 K HA 0.263 4.582 4.320 -0.002 0.000 0.204 125 K C 0.402 176.931 176.600 -0.118 0.000 1.220 125 K CA 0.123 56.242 56.287 -0.280 0.000 0.966 125 K CB 0.507 32.925 32.500 -0.135 0.000 1.049 125 K HN 0.523 nan 8.250 nan 0.000 0.554 126 H N 0.237 119.558 119.070 0.418 0.000 2.609 126 H HA 0.257 4.811 4.556 -0.003 0.000 0.344 126 H C -0.973 174.703 175.328 0.580 0.000 1.040 126 H CA -0.863 55.513 56.048 0.546 0.000 1.216 126 H CB 1.904 32.036 29.762 0.617 0.000 1.529 126 H HN -0.255 nan 8.280 nan 0.000 0.519 127 V N 4.502 124.707 119.914 0.485 0.000 2.415 127 V HA -0.011 4.108 4.120 -0.002 0.000 0.267 127 V C 0.725 176.977 176.094 0.264 0.000 1.042 127 V CA -0.378 62.079 62.300 0.261 0.000 1.000 127 V CB 0.540 32.390 31.823 0.045 0.000 1.015 127 V HN 0.419 nan 8.190 nan 0.000 0.478 128 V N 7.250 127.224 119.914 0.100 0.000 2.508 128 V HA 0.188 4.306 4.120 -0.002 0.000 0.281 128 V C 0.594 176.764 176.094 0.127 0.000 1.041 128 V CA 0.285 62.548 62.300 -0.061 0.000 1.016 128 V CB 0.516 32.190 31.823 -0.248 0.000 0.984 128 V HN 0.943 nan 8.190 nan 0.000 0.478 129 F N 1.961 121.868 119.950 -0.073 0.000 2.856 129 F HA 0.803 5.328 4.527 -0.003 0.000 0.338 129 F C 0.505 176.172 175.800 -0.223 0.000 1.100 129 F CA 0.012 57.983 58.000 -0.048 0.000 1.150 129 F CB 0.205 39.151 39.000 -0.092 0.000 1.101 129 F HN 0.571 nan 8.300 nan 0.000 0.548 130 G N 0.547 108.859 108.800 -0.813 0.000 2.495 130 G HA2 0.510 4.469 3.960 -0.002 0.000 0.294 130 G HA3 0.510 4.469 3.960 -0.002 0.000 0.294 130 G C -2.316 172.072 174.900 -0.855 0.000 1.397 130 G CA -1.021 43.342 45.100 -1.228 0.000 0.790 130 G HN 0.220 nan 8.290 nan 0.000 0.486 131 K N -0.218 119.751 120.400 -0.719 0.000 2.542 131 K HA 0.512 4.830 4.320 -0.002 0.000 0.259 131 K C -0.699 175.827 176.600 -0.123 0.000 0.932 131 K CA -0.688 55.446 56.287 -0.255 0.000 0.820 131 K CB 2.731 35.234 32.500 0.005 0.000 1.345 131 K HN 0.409 nan 8.250 nan 0.000 0.432 132 V N 4.850 124.742 119.914 -0.037 0.000 2.557 132 V HA -0.065 4.053 4.120 -0.002 0.000 0.301 132 V C 1.158 177.174 176.094 -0.130 0.000 1.026 132 V CA 0.828 63.047 62.300 -0.134 0.000 1.137 132 V CB 0.907 32.657 31.823 -0.121 0.000 0.917 132 V HN 0.825 nan 8.190 nan 0.000 0.484 133 K N 2.847 123.141 120.400 -0.177 0.000 2.102 133 K HA 0.193 4.512 4.320 -0.002 0.000 0.208 133 K C 0.445 176.979 176.600 -0.110 0.000 1.027 133 K CA 0.482 56.702 56.287 -0.111 0.000 0.958 133 K CB 0.256 32.698 32.500 -0.097 0.000 0.819 133 K HN 0.708 nan 8.250 nan 0.000 0.453 134 E N -1.308 118.804 120.200 -0.146 0.000 2.227 134 E HA 0.362 4.711 4.350 -0.002 0.000 0.268 134 E C -0.618 175.894 176.600 -0.146 0.000 0.907 134 E CA -0.134 56.197 56.400 -0.116 0.000 0.786 134 E CB 1.965 31.612 29.700 -0.088 0.000 1.191 134 E HN 0.439 nan 8.360 nan 0.000 0.411 135 G N 2.087 110.828 108.800 -0.097 0.000 2.140 135 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.211 135 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.211 135 G C 0.636 175.489 174.900 -0.078 0.000 1.013 135 G CA 0.381 45.431 45.100 -0.084 0.000 0.705 135 G HN 0.499 nan 8.290 nan 0.000 0.508 136 M N 1.928 121.488 119.600 -0.068 0.000 2.149 136 M HA -0.063 4.415 4.480 -0.002 0.000 0.261 136 M C 2.495 178.783 176.300 -0.020 0.000 1.064 136 M CA 2.508 57.784 55.300 -0.040 0.000 1.102 136 M CB -0.524 32.060 32.600 -0.028 0.000 1.369 136 M HN 0.595 nan 8.290 nan 0.000 0.408 137 N N 0.334 119.022 118.700 -0.019 0.000 2.205 137 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 137 N C 1.497 177.005 175.510 -0.003 0.000 1.015 137 N CA 1.818 54.863 53.050 -0.010 0.000 0.862 137 N CB -0.790 37.692 38.487 -0.009 0.000 0.986 137 N HN 0.364 nan 8.380 nan 0.000 0.429 138 I N 1.162 121.730 120.570 -0.004 0.000 2.315 138 I HA -0.108 4.061 4.170 -0.002 0.000 0.248 138 I C 2.431 178.555 176.117 0.011 0.000 1.117 138 I CA 0.460 61.768 61.300 0.013 0.000 1.404 138 I CB -1.050 36.959 38.000 0.016 0.000 1.071 138 I HN -0.031 nan 8.210 nan 0.000 0.419 139 V N 0.941 120.853 119.914 -0.003 0.000 2.343 139 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 139 V C 2.418 178.511 176.094 -0.002 0.000 1.051 139 V CA 1.573 63.870 62.300 -0.005 0.000 1.036 139 V CB -0.715 31.119 31.823 0.018 0.000 0.654 139 V HN 0.412 nan 8.190 nan 0.000 0.451 140 E N 0.326 120.526 120.200 0.000 0.000 2.110 140 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 140 E C 2.312 178.898 176.600 -0.024 0.000 0.988 140 E CA 1.253 57.649 56.400 -0.006 0.000 0.804 140 E CB -0.314 29.383 29.700 -0.005 0.000 0.745 140 E HN 0.611 nan 8.360 nan 0.000 0.458 141 A N 0.779 123.593 122.820 -0.011 0.000 1.969 141 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 141 A C 2.082 179.663 177.584 -0.004 0.000 1.169 141 A CA 1.126 53.152 52.037 -0.018 0.000 0.635 141 A CB -0.384 18.643 19.000 0.045 0.000 0.810 141 A HN 0.148 nan 8.150 nan 0.000 0.445 142 M N -0.725 118.916 119.600 0.068 0.000 2.213 142 M HA -0.164 4.315 4.480 -0.002 0.000 0.263 142 M C 1.872 178.227 176.300 0.091 0.000 1.062 142 M CA 1.412 56.807 55.300 0.160 0.000 1.105 142 M CB -0.333 32.258 32.600 -0.015 0.000 1.385 142 M HN 0.474 nan 8.290 nan 0.000 0.417 143 E N 0.069 120.259 120.200 -0.017 0.000 2.153 143 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 143 E C 1.912 178.451 176.600 -0.103 0.000 0.988 143 E CA 0.967 57.350 56.400 -0.029 0.000 0.811 143 E CB -0.045 29.643 29.700 -0.020 0.000 0.746 143 E HN 0.416 nan 8.360 nan 0.000 0.466 144 R N -0.255 120.075 120.500 -0.282 0.000 2.241 144 R HA -0.105 4.234 4.340 -0.002 0.000 0.224 144 R C 1.186 177.199 176.300 -0.478 0.000 1.101 144 R CA 0.890 56.730 56.100 -0.433 0.000 0.995 144 R CB -0.103 29.830 30.300 -0.612 0.000 0.870 144 R HN 0.156 nan 8.270 nan 0.000 0.463 145 F N -1.060 118.894 119.950 0.007 0.000 2.727 145 F HA 0.339 4.865 4.527 -0.002 0.000 0.302 145 F C 1.570 177.382 175.800 0.020 0.000 1.097 145 F CA -0.286 57.721 58.000 0.013 0.000 1.330 145 F CB -0.237 38.770 39.000 0.010 0.000 1.084 145 F HN -0.047 nan 8.300 nan 0.000 0.578 146 G N -0.248 108.622 108.800 0.116 0.000 2.532 146 G HA2 0.565 4.523 3.960 -0.002 0.000 0.291 146 G HA3 0.565 4.523 3.960 -0.002 0.000 0.291 146 G C -0.548 174.391 174.900 0.065 0.000 1.349 146 G CA -0.023 45.133 45.100 0.093 0.000 1.038 146 G HN 0.208 nan 8.290 nan 0.000 0.518 147 S N -2.452 113.286 115.700 0.063 0.000 2.643 147 S HA 0.434 4.902 4.470 -0.002 0.000 0.270 147 S C 0.741 175.374 174.600 0.055 0.000 1.166 147 S CA -0.817 57.413 58.200 0.051 0.000 0.815 147 S CB 1.837 65.066 63.200 0.050 0.000 1.139 147 S HN 0.380 nan 8.310 nan 0.000 0.472 148 R N 1.669 122.195 120.500 0.043 0.000 2.096 148 R HA -0.093 4.245 4.340 -0.002 0.000 0.235 148 R C 2.002 178.329 176.300 0.045 0.000 1.127 148 R CA 1.869 57.993 56.100 0.040 0.000 0.968 148 R CB -0.944 29.367 30.300 0.019 0.000 0.861 148 R HN 0.886 nan 8.270 nan 0.000 0.440 149 N N -0.542 118.184 118.700 0.043 0.000 2.409 149 N HA -0.096 4.642 4.740 -0.002 0.000 0.179 149 N C 1.232 176.779 175.510 0.062 0.000 1.032 149 N CA 1.698 54.775 53.050 0.045 0.000 0.898 149 N CB 0.435 38.945 38.487 0.038 0.000 0.971 149 N HN 0.270 nan 8.380 nan 0.000 0.441 150 G N 0.859 109.701 108.800 0.069 0.000 2.391 150 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.204 150 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.204 150 G C -0.106 174.836 174.900 0.070 0.000 1.012 150 G CA 0.134 45.276 45.100 0.071 0.000 0.651 150 G HN 0.625 nan 8.290 nan 0.000 0.494 151 K N 2.571 123.014 120.400 0.072 0.000 2.484 151 K HA 0.338 4.656 4.320 -0.002 0.000 0.280 151 K C 0.372 177.023 176.600 0.085 0.000 1.013 151 K CA 0.989 57.323 56.287 0.078 0.000 1.029 151 K CB 0.210 32.751 32.500 0.068 0.000 0.902 151 K HN 0.573 nan 8.250 nan 0.000 0.481 152 T N 0.441 115.053 114.554 0.096 0.000 2.856 152 T HA 0.118 4.466 4.350 -0.002 0.000 0.292 152 T C 1.129 175.893 174.700 0.107 0.000 0.980 152 T CA -0.374 61.794 62.100 0.115 0.000 1.091 152 T CB 1.205 70.147 68.868 0.123 0.000 0.936 152 T HN 0.554 nan 8.240 nan 0.000 0.503 153 S N 1.319 117.101 115.700 0.137 0.000 2.603 153 S HA 0.219 4.688 4.470 -0.002 0.000 0.220 153 S C 0.428 175.093 174.600 0.108 0.000 0.967 153 S CA -0.250 58.024 58.200 0.123 0.000 0.920 153 S CB -0.377 62.906 63.200 0.138 0.000 0.773 153 S HN 0.753 nan 8.310 nan 0.000 0.529 154 K N 0.437 120.884 120.400 0.078 0.000 2.556 154 K HA 0.330 4.648 4.320 -0.002 0.000 0.274 154 K C -1.517 175.045 176.600 -0.063 0.000 0.966 154 K CA -0.736 55.527 56.287 -0.039 0.000 0.865 154 K CB 1.937 34.313 32.500 -0.207 0.000 1.444 154 K HN -0.025 nan 8.250 nan 0.000 0.433 155 K N 2.850 123.203 120.400 -0.078 0.000 2.315 155 K HA 0.169 4.487 4.320 -0.002 0.000 0.291 155 K C -0.505 176.053 176.600 -0.070 0.000 1.074 155 K CA -0.302 55.959 56.287 -0.043 0.000 0.936 155 K CB 0.234 32.713 32.500 -0.035 0.000 1.049 155 K HN 0.319 nan 8.250 nan 0.000 0.471 156 I N 5.133 125.700 120.570 -0.005 0.000 2.307 156 I HA 0.132 4.300 4.170 -0.002 0.000 0.289 156 I C 0.510 176.722 176.117 0.158 0.000 1.021 156 I CA -0.373 60.940 61.300 0.022 0.000 1.224 156 I CB 0.381 38.408 38.000 0.046 0.000 1.376 156 I HN 0.624 nan 8.210 nan 0.000 0.470 157 T N 3.640 118.263 114.554 0.115 0.000 2.924 157 T HA 0.723 5.072 4.350 -0.002 0.000 0.291 157 T C -0.105 174.682 174.700 0.145 0.000 1.045 157 T CA -0.747 61.434 62.100 0.134 0.000 1.015 157 T CB 2.059 70.960 68.868 0.055 0.000 1.103 157 T HN 0.255 nan 8.240 nan 0.000 0.496 158 I N 2.474 123.092 120.570 0.081 0.000 2.256 158 I HA 0.344 4.513 4.170 -0.002 0.000 0.294 158 I C 1.591 177.706 176.117 -0.004 0.000 1.127 158 I CA -0.652 60.637 61.300 -0.018 0.000 1.247 158 I CB 0.550 38.365 38.000 -0.308 0.000 1.460 158 I HN 0.963 nan 8.210 nan 0.000 0.511 159 A N 3.924 126.771 122.820 0.045 0.000 1.969 159 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 159 A C 0.723 178.339 177.584 0.052 0.000 1.169 159 A CA 1.347 53.411 52.037 0.045 0.000 0.635 159 A CB -0.120 18.913 19.000 0.056 0.000 0.810 159 A HN 0.638 nan 8.150 nan 0.000 0.445 160 D N -3.147 117.300 120.400 0.079 0.000 2.609 160 D HA 0.531 5.170 4.640 -0.002 0.000 0.239 160 D C -1.224 175.106 176.300 0.050 0.000 1.229 160 D CA 0.201 54.261 54.000 0.100 0.000 0.808 160 D CB 1.928 42.856 40.800 0.213 0.000 1.448 160 D HN 0.507 nan 8.370 nan 0.000 0.433 161 C N 0.381 119.600 119.300 -0.135 0.000 3.307 161 C HA 1.103 5.561 4.460 -0.002 0.000 0.333 161 C C 0.033 174.569 174.990 -0.756 0.000 1.291 161 C CA -0.073 58.626 59.018 -0.531 0.000 1.273 161 C CB 1.142 28.778 27.740 -0.173 0.000 1.580 161 C HN 0.847 nan 8.230 nan 0.000 0.481 162 G N 0.250 108.347 108.800 -1.171 0.000 2.340 162 G HA2 0.511 4.469 3.960 -0.002 0.000 0.299 162 G HA3 0.511 4.469 3.960 -0.002 0.000 0.299 162 G C -2.392 172.368 174.900 -0.233 0.000 1.291 162 G CA -0.479 44.313 45.100 -0.513 0.000 0.841 162 G HN 1.081 nan 8.290 nan 0.000 0.500 163 Q N -0.598 119.253 119.800 0.084 0.000 2.245 163 Q HA 0.651 4.990 4.340 -0.002 0.000 0.256 163 Q C 0.379 176.546 176.000 0.278 0.000 0.942 163 Q CA -0.685 55.212 55.803 0.157 0.000 0.896 163 Q CB 1.619 30.402 28.738 0.075 0.000 1.272 163 Q HN 0.442 nan 8.270 nan 0.000 0.442 164 L N 1.644 123.015 121.223 0.247 0.000 2.269 164 L HA 0.224 4.562 4.340 -0.002 0.000 0.200 164 L C 0.675 177.597 176.870 0.088 0.000 1.069 164 L CA 0.455 55.394 54.840 0.165 0.000 0.804 164 L CB 0.243 42.381 42.059 0.132 0.000 0.987 164 L HN 0.732 nan 8.230 nan 0.000 0.468 165 E N 0.000 120.246 120.200 0.077 0.000 2.725 165 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 165 E CA 0.000 56.429 56.400 0.049 0.000 0.976 165 E CB 0.000 29.720 29.700 0.033 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440