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 2fjc_1_B DATA FIRST_RESID 22 DATA SEQUENCE SAPGVPDARA IAAICEQLRQ HVADLGVLYI KLHNYHWHIY GIEFKQVHEL DATA SEQUENCE LEEYYVSVTE AFDTIAERLL QLGAQAPASM AEYLALSGIA EETEKEITIV DATA SEQUENCE SALARVKRDF EYLSTRFSQT QVLAAESGDA VTDGIITDIL RTLGKAIWML DATA SEQUENCE GATLKA 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.599 174.600 -0.001 0.000 1.055 22 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 22 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 23 A N 1.333 124.151 122.820 -0.002 0.000 2.556 23 A HA 0.940 5.260 4.320 0.000 0.000 0.294 23 A C -2.564 175.018 177.584 -0.002 0.000 1.091 23 A CA -1.829 50.207 52.037 -0.002 0.000 0.704 23 A CB 0.327 19.326 19.000 -0.002 0.000 1.300 23 A HN 0.509 nan 8.150 nan 0.000 0.406 24 P HA -0.295 nan 4.420 nan 0.000 0.221 24 P C 1.194 178.492 177.300 -0.003 0.000 0.967 24 P CA 3.165 66.263 63.100 -0.003 0.000 1.038 24 P CB 0.159 31.857 31.700 -0.003 0.000 0.731 25 G N -2.562 106.236 108.800 -0.003 0.000 3.502 25 G HA2 0.327 4.287 3.960 0.000 0.000 0.267 25 G HA3 0.327 4.287 3.960 0.000 0.000 0.267 25 G C -0.703 174.195 174.900 -0.003 0.000 1.090 25 G CA 0.182 45.280 45.100 -0.003 0.000 0.795 25 G HN 0.442 nan 8.290 nan 0.000 0.535 26 V N 1.117 121.029 119.914 -0.003 0.000 2.595 26 V HA 0.438 4.558 4.120 0.000 0.000 0.269 26 V C -2.714 173.379 176.094 -0.002 0.000 0.982 26 V CA -1.940 60.359 62.300 -0.002 0.000 0.873 26 V CB 2.372 34.193 31.823 -0.002 0.000 1.051 26 V HN -0.003 nan 8.190 nan 0.000 0.466 27 P HA 0.221 nan 4.420 nan 0.000 0.268 27 P C -0.860 176.439 177.300 -0.001 0.000 1.205 27 P CA 0.072 63.172 63.100 -0.001 0.000 0.771 27 P CB 0.425 32.125 31.700 0.000 0.000 0.858 28 D N 1.353 121.752 120.400 -0.001 0.000 2.360 28 D HA 0.163 4.803 4.640 0.000 0.000 0.242 28 D C 1.246 177.545 176.300 -0.002 0.000 1.184 28 D CA -0.454 53.545 54.000 -0.001 0.000 0.930 28 D CB 0.122 40.921 40.800 -0.001 0.000 1.161 28 D HN 0.271 nan 8.370 nan 0.000 0.447 29 A N 1.307 124.126 122.820 -0.002 0.000 1.940 29 A HA -0.336 3.984 4.320 0.000 0.000 0.221 29 A C 2.134 179.717 177.584 -0.003 0.000 1.190 29 A CA 2.420 54.455 52.037 -0.002 0.000 0.647 29 A CB -0.872 18.126 19.000 -0.002 0.000 0.821 29 A HN 0.732 nan 8.150 nan 0.000 0.457 30 R N -0.603 119.895 120.500 -0.002 0.000 2.148 30 R HA -0.014 4.326 4.340 0.000 0.000 0.227 30 R C 2.118 178.416 176.300 -0.003 0.000 1.103 30 R CA 1.392 57.491 56.100 -0.003 0.000 0.983 30 R CB -0.342 29.957 30.300 -0.002 0.000 0.874 30 R HN 0.454 nan 8.270 nan 0.000 0.451 31 A N 1.438 124.257 122.820 -0.002 0.000 1.878 31 A HA -0.049 4.271 4.320 0.000 0.000 0.213 31 A C 2.072 179.655 177.584 -0.001 0.000 1.192 31 A CA 0.976 53.013 52.037 -0.001 0.000 0.619 31 A CB -0.452 18.548 19.000 0.001 0.000 0.837 31 A HN 0.482 nan 8.150 nan 0.000 0.446 32 I N -1.434 119.135 120.570 -0.001 0.000 2.286 32 I HA -0.041 4.129 4.170 0.000 0.000 0.248 32 I C 2.229 178.343 176.117 -0.004 0.000 1.115 32 I CA 1.737 63.036 61.300 -0.002 0.000 1.392 32 I CB -0.657 37.342 38.000 -0.002 0.000 1.065 32 I HN 0.151 nan 8.210 nan 0.000 0.418 33 A N 1.109 123.926 122.820 -0.005 0.000 1.898 33 A HA 0.104 4.424 4.320 0.000 0.000 0.216 33 A C 2.558 180.134 177.584 -0.012 0.000 1.181 33 A CA 1.823 53.855 52.037 -0.008 0.000 0.620 33 A CB -1.303 17.693 19.000 -0.007 0.000 0.819 33 A HN 0.619 nan 8.150 nan 0.000 0.442 34 A N -0.128 122.686 122.820 -0.011 0.000 1.898 34 A HA -0.048 4.272 4.320 0.000 0.000 0.216 34 A C 2.117 179.689 177.584 -0.020 0.000 1.181 34 A CA 1.465 53.493 52.037 -0.015 0.000 0.620 34 A CB -0.570 18.424 19.000 -0.009 0.000 0.819 34 A HN 0.486 nan 8.150 nan 0.000 0.442 35 I N -0.701 119.863 120.570 -0.010 0.000 2.226 35 I HA -0.311 3.859 4.170 0.000 0.000 0.245 35 I C 2.459 178.564 176.117 -0.019 0.000 1.100 35 I CA 1.057 62.354 61.300 -0.005 0.000 1.374 35 I CB -0.404 37.602 38.000 0.010 0.000 1.057 35 I HN 0.373 nan 8.210 nan 0.000 0.413 36 C N 0.365 119.654 119.300 -0.017 0.000 2.425 36 C HA -0.158 4.302 4.460 0.000 0.000 0.277 36 C C 2.770 177.735 174.990 -0.042 0.000 1.280 36 C CA 0.885 59.890 59.018 -0.021 0.000 1.744 36 C CB -0.876 26.856 27.740 -0.013 0.000 1.989 36 C HN 0.479 nan 8.230 nan 0.000 0.491 37 E N 0.550 120.723 120.200 -0.046 0.000 2.077 37 E HA -0.151 4.199 4.350 0.000 0.000 0.193 37 E C 2.361 178.890 176.600 -0.119 0.000 0.989 37 E CA 1.336 57.701 56.400 -0.059 0.000 0.800 37 E CB -0.298 29.376 29.700 -0.043 0.000 0.746 37 E HN 0.516 nan 8.360 nan 0.000 0.452 38 Q N -0.407 119.297 119.800 -0.160 0.000 2.050 38 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 38 Q C 2.172 177.816 176.000 -0.593 0.000 0.980 38 Q CA 0.857 56.452 55.803 -0.348 0.000 0.840 38 Q CB -0.398 28.203 28.738 -0.228 0.000 0.898 38 Q HN 0.268 nan 8.270 nan 0.000 0.424 39 L N 0.717 121.783 121.223 -0.261 0.000 2.042 39 L HA -0.189 4.151 4.340 0.000 0.000 0.210 39 L C 2.456 179.287 176.870 -0.066 0.000 1.076 39 L CA 1.681 56.470 54.840 -0.084 0.000 0.749 39 L CB -0.713 41.360 42.059 0.023 0.000 0.893 39 L HN 0.145 nan 8.230 nan 0.000 0.432 40 R N -1.136 119.324 120.500 -0.067 0.000 2.091 40 R HA -0.228 4.112 4.340 0.000 0.000 0.238 40 R C 2.266 178.569 176.300 0.005 0.000 1.136 40 R CA 1.626 57.722 56.100 -0.007 0.000 0.959 40 R CB -0.297 30.003 30.300 -0.000 0.000 0.856 40 R HN 0.495 nan 8.270 nan 0.000 0.437 41 Q N -0.396 119.354 119.800 -0.084 0.000 2.119 41 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 41 Q C 1.640 177.654 176.000 0.025 0.000 0.972 41 Q CA 1.281 57.058 55.803 -0.044 0.000 0.847 41 Q CB 0.113 28.788 28.738 -0.106 0.000 0.903 41 Q HN 0.471 nan 8.270 nan 0.000 0.433 42 H N -0.416 118.653 119.070 -0.003 0.000 2.352 42 H HA -0.114 4.442 4.556 0.000 0.000 0.299 42 H C 2.246 177.620 175.328 0.076 0.000 1.097 42 H CA 1.584 57.629 56.048 -0.005 0.000 1.311 42 H CB -0.579 29.257 29.762 0.122 0.000 1.377 42 H HN 0.130 nan 8.280 nan 0.000 0.504 43 V N 1.191 121.212 119.914 0.179 0.000 2.287 43 V HA -0.273 3.847 4.120 0.000 0.000 0.248 43 V C 2.783 178.881 176.094 0.007 0.000 1.053 43 V CA 1.732 64.082 62.300 0.082 0.000 1.027 43 V CB -1.134 30.675 31.823 -0.024 0.000 0.646 43 V HN 0.514 nan 8.190 nan 0.000 0.447 44 A N -0.150 122.674 122.820 0.008 0.000 1.877 44 A HA -0.259 4.062 4.320 0.000 0.000 0.216 44 A C 2.019 179.574 177.584 -0.049 0.000 1.186 44 A CA 2.099 54.101 52.037 -0.058 0.000 0.620 44 A CB -0.664 18.452 19.000 0.192 0.000 0.822 44 A HN 0.545 nan 8.150 nan 0.000 0.443 45 D N -0.321 120.118 120.400 0.065 0.000 2.117 45 D HA -0.101 4.540 4.640 0.000 0.000 0.197 45 D C 1.815 178.168 176.300 0.087 0.000 0.987 45 D CA 0.832 54.890 54.000 0.096 0.000 0.829 45 D CB -0.296 40.612 40.800 0.179 0.000 0.961 45 D HN 0.225 nan 8.370 nan 0.000 0.460 46 L N 0.891 122.193 121.223 0.132 0.000 2.046 46 L HA -0.026 4.314 4.340 0.000 0.000 0.208 46 L C 2.526 179.387 176.870 -0.015 0.000 1.077 46 L CA 1.583 56.522 54.840 0.165 0.000 0.747 46 L CB -1.486 40.771 42.059 0.330 0.000 0.896 46 L HN 0.057 nan 8.230 nan 0.000 0.432 47 G N -1.192 107.496 108.800 -0.187 0.000 2.446 47 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 47 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 47 G C 1.710 176.502 174.900 -0.179 0.000 1.168 47 G CA 1.091 45.892 45.100 -0.500 0.000 0.771 47 G HN 0.282 nan 8.290 nan 0.000 0.551 48 V N 0.708 120.569 119.914 -0.088 0.000 2.343 48 V HA -0.083 4.037 4.120 0.000 0.000 0.247 48 V C 2.737 178.830 176.094 -0.001 0.000 1.051 48 V CA 1.353 63.648 62.300 -0.009 0.000 1.036 48 V CB -0.381 31.450 31.823 0.013 0.000 0.654 48 V HN 0.347 nan 8.190 nan 0.000 0.451 49 L N -1.192 120.052 121.223 0.035 0.000 2.083 49 L HA -0.223 4.117 4.340 0.000 0.000 0.209 49 L C 2.481 179.396 176.870 0.075 0.000 1.083 49 L CA 2.003 56.886 54.840 0.071 0.000 0.752 49 L CB -0.424 41.730 42.059 0.159 0.000 0.899 49 L HN 0.471 nan 8.230 nan 0.000 0.433 50 Y N 0.719 120.980 120.300 -0.064 0.000 2.114 50 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 50 Y C 2.318 178.173 175.900 -0.075 0.000 1.165 50 Y CA 2.027 60.082 58.100 -0.075 0.000 1.148 50 Y CB -0.246 38.072 38.460 -0.236 0.000 0.972 50 Y HN 0.102 nan 8.280 nan 0.000 0.504 51 I N -0.228 120.248 120.570 -0.158 0.000 2.500 51 I HA -0.220 3.950 4.170 0.000 0.000 0.252 51 I C 2.479 178.432 176.117 -0.274 0.000 1.142 51 I CA 1.170 62.295 61.300 -0.291 0.000 1.451 51 I CB -0.362 37.551 38.000 -0.144 0.000 1.093 51 I HN 0.139 nan 8.210 nan 0.000 0.430 52 K N 1.401 121.675 120.400 -0.209 0.000 2.057 52 K HA -0.149 4.172 4.320 0.000 0.000 0.207 52 K C 2.134 178.459 176.600 -0.458 0.000 1.049 52 K CA 1.292 57.389 56.287 -0.316 0.000 0.931 52 K CB -0.011 32.368 32.500 -0.201 0.000 0.714 52 K HN 0.247 nan 8.250 nan 0.000 0.440 53 L N -0.142 120.937 121.223 -0.240 0.000 2.131 53 L HA -0.182 4.158 4.340 0.000 0.000 0.210 53 L C 2.122 178.808 176.870 -0.307 0.000 1.092 53 L CA 1.207 55.972 54.840 -0.125 0.000 0.759 53 L CB -0.406 41.681 42.059 0.047 0.000 0.903 53 L HN 0.295 nan 8.230 nan 0.000 0.435 54 H N -0.990 117.671 119.070 -0.682 0.000 2.389 54 H HA -0.132 4.424 4.556 0.000 0.000 0.299 54 H C 2.215 176.871 175.328 -1.120 0.000 1.081 54 H CA 1.368 56.713 56.048 -1.171 0.000 1.345 54 H CB -0.078 28.679 29.762 -1.675 0.000 1.393 54 H HN 0.230 nan 8.280 nan 0.000 0.520 55 N N 0.285 118.651 118.700 -0.556 0.000 2.036 55 N HA -0.213 4.527 4.740 0.000 0.000 0.195 55 N C 1.388 176.859 175.510 -0.065 0.000 1.037 55 N CA 1.649 54.583 53.050 -0.194 0.000 0.855 55 N CB -0.312 38.033 38.487 -0.237 0.000 1.033 55 N HN 0.303 nan 8.380 nan 0.000 0.423 56 Y N 0.358 120.664 120.300 0.009 0.000 2.181 56 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 56 Y C 2.590 178.521 175.900 0.052 0.000 1.146 56 Y CA 1.235 59.370 58.100 0.058 0.000 1.164 56 Y CB -1.392 37.075 38.460 0.012 0.000 0.982 56 Y HN 0.371 nan 8.280 nan 0.000 0.515 57 H N -0.925 118.107 119.070 -0.063 0.000 2.353 57 H HA -0.221 4.335 4.556 0.000 0.000 0.298 57 H C 1.547 176.970 175.328 0.158 0.000 1.103 57 H CA 2.391 58.351 56.048 -0.146 0.000 1.293 57 H CB -0.319 29.167 29.762 -0.459 0.000 1.372 57 H HN 0.222 nan 8.280 nan 0.000 0.501 58 W N -0.434 120.869 121.300 0.004 0.000 2.494 58 W HA 0.059 4.719 4.660 0.000 0.000 0.286 58 W C 1.558 177.995 176.519 -0.137 0.000 1.218 58 W CA 1.020 58.263 57.345 -0.170 0.000 1.313 58 W CB -0.805 28.362 29.460 -0.489 0.000 1.105 58 W HN 0.497 nan 8.180 nan 0.000 0.561 59 H N -0.488 118.862 119.070 0.467 0.000 2.586 59 H HA 0.162 4.718 4.556 0.000 0.000 0.273 59 H C 1.044 176.604 175.328 0.387 0.000 0.997 59 H CA -0.254 56.017 56.048 0.371 0.000 1.177 59 H CB 0.098 30.047 29.762 0.311 0.000 1.471 59 H HN -0.087 nan 8.280 nan 0.000 0.538 60 I N -0.687 120.169 120.570 0.476 0.000 3.004 60 I HA 0.216 4.386 4.170 0.000 0.000 0.287 60 I C -0.399 176.014 176.117 0.493 0.000 1.144 60 I CA -0.826 60.699 61.300 0.375 0.000 1.353 60 I CB 0.396 38.542 38.000 0.243 0.000 1.417 60 I HN 0.010 nan 8.210 nan 0.000 0.602 61 Y N 0.887 121.333 120.300 0.243 0.000 2.624 61 Y HA 0.881 5.431 4.550 0.000 0.000 0.334 61 Y C -0.452 175.528 175.900 0.134 0.000 1.155 61 Y CA -0.654 57.536 58.100 0.151 0.000 1.046 61 Y CB 1.138 39.621 38.460 0.039 0.000 1.316 61 Y HN 1.163 nan 8.280 nan 0.000 0.457 62 G N 1.518 110.439 108.800 0.202 0.000 2.339 62 G HA2 0.061 4.021 3.960 0.000 0.000 0.381 62 G HA3 0.061 4.021 3.960 0.000 0.000 0.381 62 G C -0.659 174.313 174.900 0.121 0.000 1.400 62 G CA -0.440 44.712 45.100 0.088 0.000 1.002 62 G HN 0.876 nan 8.290 nan 0.000 0.633 63 I N 0.348 120.962 120.570 0.074 0.000 2.335 63 I HA -0.076 4.095 4.170 0.000 0.000 0.251 63 I C 2.103 178.265 176.117 0.075 0.000 1.129 63 I CA 1.864 63.204 61.300 0.067 0.000 1.402 63 I CB -0.497 37.525 38.000 0.037 0.000 1.069 63 I HN 0.682 nan 8.210 nan 0.000 0.424 64 E N -0.513 119.720 120.200 0.055 0.000 2.476 64 E HA -0.091 4.259 4.350 0.000 0.000 0.191 64 E C 1.489 178.115 176.600 0.044 0.000 1.064 64 E CA -0.159 56.258 56.400 0.027 0.000 0.866 64 E CB -0.537 29.151 29.700 -0.020 0.000 0.952 64 E HN 0.326 nan 8.360 nan 0.000 0.492 65 F N 2.390 122.330 119.950 -0.016 0.000 2.039 65 F HA -0.433 4.095 4.527 0.000 0.000 0.296 65 F C 2.128 177.937 175.800 0.014 0.000 1.119 65 F CA 2.302 60.300 58.000 -0.004 0.000 1.211 65 F CB -0.144 38.850 39.000 -0.009 0.000 0.956 65 F HN -0.040 nan 8.300 nan 0.000 0.496 66 K N -0.553 119.807 120.400 -0.066 0.000 2.044 66 K HA -0.306 4.014 4.320 0.000 0.000 0.210 66 K C 2.071 178.578 176.600 -0.154 0.000 1.049 66 K CA 2.134 58.339 56.287 -0.137 0.000 0.927 66 K CB -0.251 32.273 32.500 0.040 0.000 0.713 66 K HN 0.356 nan 8.250 nan 0.000 0.443 67 Q N 0.052 119.787 119.800 -0.109 0.000 2.050 67 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 67 Q C 2.085 177.985 176.000 -0.167 0.000 0.980 67 Q CA 1.593 57.328 55.803 -0.114 0.000 0.840 67 Q CB -0.191 28.495 28.738 -0.086 0.000 0.898 67 Q HN 0.150 nan 8.270 nan 0.000 0.424 68 V N -0.114 119.689 119.914 -0.185 0.000 2.427 68 V HA -0.249 3.871 4.120 0.000 0.000 0.248 68 V C 2.091 178.050 176.094 -0.225 0.000 1.051 68 V CA 1.964 64.144 62.300 -0.199 0.000 1.048 68 V CB -0.650 31.080 31.823 -0.155 0.000 0.666 68 V HN 0.445 nan 8.190 nan 0.000 0.456 69 H N 0.923 119.713 119.070 -0.466 0.000 2.319 69 H HA -0.202 4.354 4.556 0.000 0.000 0.297 69 H C 2.276 177.516 175.328 -0.145 0.000 1.097 69 H CA 2.443 58.209 56.048 -0.469 0.000 1.285 69 H CB 0.025 29.202 29.762 -0.975 0.000 1.368 69 H HN 0.522 nan 8.280 nan 0.000 0.495 70 E N -0.628 119.464 120.200 -0.180 0.000 2.107 70 E HA -0.100 4.250 4.350 0.000 0.000 0.191 70 E C 2.170 178.570 176.600 -0.334 0.000 0.982 70 E CA 0.825 57.096 56.400 -0.215 0.000 0.809 70 E CB -0.078 29.544 29.700 -0.129 0.000 0.756 70 E HN 0.354 nan 8.360 nan 0.000 0.459 71 L N 0.814 121.827 121.223 -0.349 0.000 2.046 71 L HA -0.182 4.158 4.340 0.000 0.000 0.208 71 L C 1.918 178.360 176.870 -0.713 0.000 1.077 71 L CA 1.453 55.977 54.840 -0.526 0.000 0.747 71 L CB -0.332 41.431 42.059 -0.493 0.000 0.896 71 L HN 0.120 nan 8.230 nan 0.000 0.432 72 L N -0.016 120.919 121.223 -0.480 0.000 2.079 72 L HA -0.221 4.119 4.340 0.000 0.000 0.210 72 L C 2.616 179.118 176.870 -0.615 0.000 1.081 72 L CA 1.983 56.620 54.840 -0.339 0.000 0.752 72 L CB -1.399 40.593 42.059 -0.112 0.000 0.896 72 L HN 0.569 nan 8.230 nan 0.000 0.433 73 E N -0.295 119.346 120.200 -0.931 0.000 2.072 73 E HA -0.219 4.131 4.350 0.000 0.000 0.191 73 E C 1.953 177.906 176.600 -1.079 0.000 0.985 73 E CA 1.135 56.544 56.400 -1.651 0.000 0.801 73 E CB 0.050 29.060 29.700 -1.150 0.000 0.750 73 E HN 0.523 nan 8.360 nan 0.000 0.452 74 E N -0.536 119.303 120.200 -0.601 0.000 2.097 74 E HA -0.221 4.129 4.350 0.000 0.000 0.196 74 E C 1.988 178.511 176.600 -0.129 0.000 1.000 74 E CA 1.359 57.561 56.400 -0.329 0.000 0.804 74 E CB -0.171 29.359 29.700 -0.283 0.000 0.740 74 E HN 0.379 nan 8.360 nan 0.000 0.454 75 Y N -0.128 120.060 120.300 -0.187 0.000 2.114 75 Y HA -0.250 4.301 4.550 0.000 0.000 0.284 75 Y C 2.379 178.320 175.900 0.068 0.000 1.143 75 Y CA 1.244 59.354 58.100 0.016 0.000 1.135 75 Y CB -1.308 37.240 38.460 0.146 0.000 0.980 75 Y HN 0.308 nan 8.280 nan 0.000 0.499 76 Y N -1.775 118.589 120.300 0.107 0.000 2.439 76 Y HA 0.048 4.598 4.550 0.000 0.000 0.292 76 Y C 2.104 178.132 175.900 0.214 0.000 1.130 76 Y CA 0.159 58.316 58.100 0.095 0.000 1.254 76 Y CB -1.557 36.745 38.460 -0.263 0.000 1.000 76 Y HN -0.117 nan 8.280 nan 0.000 0.554 77 V N 0.020 120.061 119.914 0.211 0.000 2.379 77 V HA -0.243 3.878 4.120 0.000 0.000 0.245 77 V C 2.737 178.929 176.094 0.164 0.000 1.044 77 V CA 2.063 64.488 62.300 0.208 0.000 1.036 77 V CB -0.777 31.055 31.823 0.015 0.000 0.664 77 V HN 0.597 nan 8.190 nan 0.000 0.453 78 S N -0.521 115.254 115.700 0.124 0.000 2.368 78 S HA -0.155 4.315 4.470 0.000 0.000 0.224 78 S C 1.998 176.662 174.600 0.107 0.000 1.029 78 S CA 1.800 60.054 58.200 0.091 0.000 0.988 78 S CB -0.137 63.109 63.200 0.077 0.000 0.838 78 S HN 0.302 nan 8.310 nan 0.000 0.462 79 V N 0.902 120.926 119.914 0.183 0.000 2.343 79 V HA -0.113 4.008 4.120 0.000 0.000 0.247 79 V C 2.741 178.942 176.094 0.179 0.000 1.051 79 V CA 2.273 64.691 62.300 0.198 0.000 1.036 79 V CB -1.099 30.901 31.823 0.295 0.000 0.654 79 V HN 0.589 nan 8.190 nan 0.000 0.451 80 T N -1.217 113.434 114.554 0.162 0.000 2.995 80 T HA -0.165 4.185 4.350 0.000 0.000 0.269 80 T C 1.833 176.611 174.700 0.130 0.000 1.091 80 T CA 1.551 63.649 62.100 -0.003 0.000 1.128 80 T CB -0.070 68.654 68.868 -0.239 0.000 0.891 80 T HN 0.660 nan 8.240 nan 0.000 0.492 81 E N 0.109 120.376 120.200 0.111 0.000 2.047 81 E HA -0.050 4.300 4.350 0.000 0.000 0.191 81 E C 2.353 178.994 176.600 0.069 0.000 0.987 81 E CA 0.951 57.397 56.400 0.077 0.000 0.799 81 E CB -0.235 29.494 29.700 0.048 0.000 0.752 81 E HN 0.514 nan 8.360 nan 0.000 0.449 82 A N 0.715 123.574 122.820 0.066 0.000 1.933 82 A HA -0.170 4.150 4.320 0.000 0.000 0.218 82 A C 1.985 179.633 177.584 0.107 0.000 1.175 82 A CA 1.223 53.279 52.037 0.032 0.000 0.628 82 A CB -0.901 18.094 19.000 -0.010 0.000 0.814 82 A HN 0.518 nan 8.150 nan 0.000 0.444 83 F N 1.197 121.145 119.950 -0.004 0.000 2.065 83 F HA -0.250 4.277 4.527 0.000 0.000 0.298 83 F C 1.818 177.609 175.800 -0.015 0.000 1.112 83 F CA 2.416 60.407 58.000 -0.016 0.000 1.212 83 F CB -0.473 38.477 39.000 -0.083 0.000 0.975 83 F HN 0.351 nan 8.300 nan 0.000 0.476 84 D N -0.837 119.581 120.400 0.031 0.000 2.123 84 D HA -0.150 4.490 4.640 0.000 0.000 0.200 84 D C 2.385 178.633 176.300 -0.088 0.000 0.976 84 D CA 1.957 55.902 54.000 -0.092 0.000 0.831 84 D CB -0.254 40.563 40.800 0.029 0.000 0.974 84 D HN 0.449 nan 8.370 nan 0.000 0.469 85 T N -1.481 113.049 114.554 -0.040 0.000 2.821 85 T HA -0.095 4.255 4.350 0.000 0.000 0.267 85 T C 2.217 176.888 174.700 -0.048 0.000 1.046 85 T CA 0.795 62.870 62.100 -0.042 0.000 1.139 85 T CB -0.559 68.287 68.868 -0.037 0.000 0.871 85 T HN 0.173 nan 8.240 nan 0.000 0.454 86 I N 1.663 122.208 120.570 -0.042 0.000 2.252 86 I HA -0.042 4.128 4.170 0.000 0.000 0.245 86 I C 3.216 179.305 176.117 -0.046 0.000 1.102 86 I CA 1.058 62.354 61.300 -0.006 0.000 1.385 86 I CB -0.583 37.465 38.000 0.080 0.000 1.064 86 I HN 0.370 nan 8.210 nan 0.000 0.414 87 A N 0.324 123.059 122.820 -0.141 0.000 1.902 87 A HA -0.254 4.067 4.320 0.000 0.000 0.217 87 A C 2.174 179.698 177.584 -0.099 0.000 1.181 87 A CA 1.844 53.779 52.037 -0.171 0.000 0.623 87 A CB -0.542 18.253 19.000 -0.342 0.000 0.818 87 A HN 0.394 nan 8.150 nan 0.000 0.443 88 E N -1.141 119.007 120.200 -0.086 0.000 2.152 88 E HA -0.153 4.197 4.350 0.000 0.000 0.192 88 E C 2.215 178.795 176.600 -0.034 0.000 0.983 88 E CA 0.954 57.322 56.400 -0.053 0.000 0.818 88 E CB -0.014 29.659 29.700 -0.045 0.000 0.758 88 E HN 0.442 nan 8.360 nan 0.000 0.467 89 R N 0.518 121.001 120.500 -0.029 0.000 2.092 89 R HA -0.095 4.246 4.340 0.000 0.000 0.231 89 R C 1.979 178.273 176.300 -0.010 0.000 1.119 89 R CA 0.891 56.983 56.100 -0.014 0.000 0.970 89 R CB -0.742 29.556 30.300 -0.004 0.000 0.864 89 R HN 0.191 nan 8.270 nan 0.000 0.440 90 L N 0.287 121.502 121.223 -0.013 0.000 2.042 90 L HA -0.069 4.271 4.340 0.000 0.000 0.210 90 L C 1.984 178.845 176.870 -0.015 0.000 1.076 90 L CA 1.710 56.543 54.840 -0.011 0.000 0.749 90 L CB -0.535 41.514 42.059 -0.016 0.000 0.893 90 L HN 0.277 nan 8.230 nan 0.000 0.432 91 L N -1.296 119.914 121.223 -0.021 0.000 2.046 91 L HA -0.255 4.085 4.340 0.000 0.000 0.208 91 L C 2.580 179.442 176.870 -0.013 0.000 1.077 91 L CA 1.369 56.198 54.840 -0.018 0.000 0.747 91 L CB -0.595 41.451 42.059 -0.023 0.000 0.896 91 L HN 0.366 nan 8.230 nan 0.000 0.432 92 Q N -0.072 119.720 119.800 -0.013 0.000 2.170 92 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 92 Q C 2.066 178.062 176.000 -0.008 0.000 0.976 92 Q CA 1.142 56.938 55.803 -0.010 0.000 0.858 92 Q CB -0.110 28.622 28.738 -0.011 0.000 0.907 92 Q HN 0.521 nan 8.270 nan 0.000 0.433 93 L N -0.500 120.718 121.223 -0.007 0.000 2.650 93 L HA 0.060 4.400 4.340 0.000 0.000 0.235 93 L C 1.058 177.925 176.870 -0.005 0.000 1.149 93 L CA 0.465 55.302 54.840 -0.005 0.000 0.887 93 L CB -0.268 41.789 42.059 -0.003 0.000 1.021 93 L HN 0.485 nan 8.230 nan 0.000 0.441 94 G N -0.481 108.316 108.800 -0.007 0.000 2.176 94 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 94 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 94 G C 0.322 175.218 174.900 -0.006 0.000 0.979 94 G CA 0.070 45.166 45.100 -0.006 0.000 0.641 94 G HN 0.515 nan 8.290 nan 0.000 0.530 95 A N -0.563 122.253 122.820 -0.007 0.000 2.248 95 A HA 0.845 5.165 4.320 0.000 0.000 0.316 95 A C 0.243 177.822 177.584 -0.008 0.000 1.101 95 A CA -0.278 51.754 52.037 -0.007 0.000 0.875 95 A CB 0.703 19.699 19.000 -0.007 0.000 1.207 95 A HN 0.425 nan 8.150 nan 0.000 0.504 96 Q N -0.270 119.526 119.800 -0.007 0.000 2.309 96 Q HA 0.579 4.919 4.340 0.000 0.000 0.264 96 Q C -0.467 175.530 176.000 -0.005 0.000 1.008 96 Q CA -0.753 55.046 55.803 -0.008 0.000 0.853 96 Q CB 2.085 30.819 28.738 -0.007 0.000 1.314 96 Q HN 0.826 nan 8.270 nan 0.000 0.448 97 A N 3.239 126.054 122.820 -0.008 0.000 2.327 97 A HA 0.519 4.839 4.320 0.000 0.000 0.283 97 A C -2.109 175.494 177.584 0.031 0.000 1.127 97 A CA -1.339 50.699 52.037 0.001 0.000 0.810 97 A CB -0.105 18.873 19.000 -0.037 0.000 1.066 97 A HN 0.458 nan 8.150 nan 0.000 0.492 98 P HA 0.289 nan 4.420 nan 0.000 0.267 98 P C -0.446 176.907 177.300 0.089 0.000 1.209 98 P CA 0.282 63.436 63.100 0.090 0.000 0.763 98 P CB 1.160 32.990 31.700 0.216 0.000 0.816 99 A N 2.274 125.037 122.820 -0.096 0.000 3.308 99 A HA 0.523 4.843 4.320 0.000 0.000 0.275 99 A C -0.009 177.435 177.584 -0.233 0.000 0.950 99 A CA -0.250 51.737 52.037 -0.084 0.000 0.987 99 A CB -0.148 18.858 19.000 0.010 0.000 1.146 99 A HN 0.601 nan 8.150 nan 0.000 0.488 100 S N -1.155 114.182 115.700 -0.605 0.000 2.552 100 S HA 0.479 4.949 4.470 0.000 0.000 0.272 100 S C 0.576 174.797 174.600 -0.631 0.000 1.150 100 S CA -0.555 57.392 58.200 -0.420 0.000 0.849 100 S CB 0.611 63.674 63.200 -0.229 0.000 1.113 100 S HN 0.177 nan 8.310 nan 0.000 0.458 101 M N 1.685 121.141 119.600 -0.240 0.000 2.213 101 M HA -0.034 4.446 4.480 0.000 0.000 0.263 101 M C 2.488 178.758 176.300 -0.051 0.000 1.062 101 M CA 1.949 57.219 55.300 -0.050 0.000 1.105 101 M CB -0.820 31.808 32.600 0.047 0.000 1.385 101 M HN 0.939 nan 8.290 nan 0.000 0.417 102 A N 0.808 123.577 122.820 -0.085 0.000 1.883 102 A HA -0.205 4.115 4.320 0.000 0.000 0.217 102 A C 1.933 179.489 177.584 -0.046 0.000 1.186 102 A CA 1.945 53.954 52.037 -0.047 0.000 0.624 102 A CB -0.707 18.264 19.000 -0.048 0.000 0.822 102 A HN 0.554 nan 8.150 nan 0.000 0.444 103 E N -1.298 118.827 120.200 -0.125 0.000 2.072 103 E HA -0.188 4.162 4.350 0.000 0.000 0.191 103 E C 1.916 178.552 176.600 0.060 0.000 0.985 103 E CA 1.371 57.727 56.400 -0.074 0.000 0.801 103 E CB -0.350 29.263 29.700 -0.146 0.000 0.750 103 E HN 0.748 nan 8.360 nan 0.000 0.452 104 Y N 0.884 121.220 120.300 0.060 0.000 2.145 104 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 104 Y C 2.206 178.137 175.900 0.052 0.000 1.145 104 Y CA 0.667 58.811 58.100 0.072 0.000 1.148 104 Y CB -0.806 37.709 38.460 0.092 0.000 0.981 104 Y HN 0.029 nan 8.280 nan 0.000 0.507 105 L N -0.899 120.440 121.223 0.193 0.000 2.191 105 L HA -0.191 4.149 4.340 0.000 0.000 0.212 105 L C 2.495 179.415 176.870 0.082 0.000 1.103 105 L CA 1.057 55.964 54.840 0.111 0.000 0.769 105 L CB -0.684 41.419 42.059 0.073 0.000 0.908 105 L HN 0.198 nan 8.230 nan 0.000 0.438 106 A N -0.424 122.443 122.820 0.078 0.000 2.016 106 A HA 0.006 4.326 4.320 0.000 0.000 0.217 106 A C 2.113 179.737 177.584 0.067 0.000 1.162 106 A CA 0.913 52.984 52.037 0.056 0.000 0.662 106 A CB -0.169 18.854 19.000 0.038 0.000 0.812 106 A HN 0.379 nan 8.150 nan 0.000 0.450 107 L N -1.273 120.010 121.223 0.100 0.000 2.408 107 L HA 0.133 4.473 4.340 0.000 0.000 0.215 107 L C 1.346 178.274 176.870 0.097 0.000 1.081 107 L CA 0.078 54.975 54.840 0.096 0.000 0.840 107 L CB -0.065 42.067 42.059 0.121 0.000 1.002 107 L HN 0.265 nan 8.230 nan 0.000 0.468 108 S N 0.309 116.074 115.700 0.109 0.000 2.549 108 S HA 0.181 4.651 4.470 0.000 0.000 0.286 108 S C 1.116 175.746 174.600 0.051 0.000 1.314 108 S CA 0.111 58.363 58.200 0.088 0.000 1.062 108 S CB 1.203 64.450 63.200 0.077 0.000 0.865 108 S HN 0.326 nan 8.310 nan 0.000 0.498 109 G N 4.071 112.902 108.800 0.052 0.000 3.233 109 G HA2 0.281 4.241 3.960 0.000 0.000 0.234 109 G HA3 0.281 4.241 3.960 0.000 0.000 0.234 109 G C 0.123 174.835 174.900 -0.313 0.000 1.137 109 G CA -0.244 44.838 45.100 -0.031 0.000 0.763 109 G HN 0.672 nan 8.290 nan 0.000 0.549 110 I N 1.786 122.220 120.570 -0.227 0.000 2.354 110 I HA 0.462 4.632 4.170 0.000 0.000 0.292 110 I C 0.449 176.494 176.117 -0.119 0.000 0.989 110 I CA -0.918 60.228 61.300 -0.255 0.000 1.188 110 I CB 1.905 39.809 38.000 -0.161 0.000 1.342 110 I HN 0.026 nan 8.210 nan 0.000 0.457 111 A N 6.482 129.234 122.820 -0.112 0.000 2.388 111 A HA 0.304 4.624 4.320 0.000 0.000 0.257 111 A C 0.141 177.705 177.584 -0.034 0.000 1.095 111 A CA -0.381 51.623 52.037 -0.054 0.000 0.791 111 A CB 0.226 19.200 19.000 -0.044 0.000 1.029 111 A HN 0.741 nan 8.150 nan 0.000 0.489 112 E N 0.630 120.818 120.200 -0.019 0.000 2.373 112 E HA 0.179 4.529 4.350 0.000 0.000 0.263 112 E C -0.552 176.038 176.600 -0.016 0.000 1.073 112 E CA -0.363 56.024 56.400 -0.022 0.000 0.894 112 E CB 0.741 30.437 29.700 -0.008 0.000 1.008 112 E HN 0.630 nan 8.360 nan 0.000 0.420 113 E N 1.151 121.325 120.200 -0.044 0.000 2.180 113 E HA 0.007 4.357 4.350 0.000 0.000 0.283 113 E C 0.430 177.033 176.600 0.005 0.000 1.061 113 E CA 0.037 56.427 56.400 -0.018 0.000 0.861 113 E CB 0.647 30.271 29.700 -0.126 0.000 1.056 113 E HN 0.528 nan 8.360 nan 0.000 0.407 114 T N 0.583 115.152 114.554 0.026 0.000 3.051 114 T HA 0.005 4.355 4.350 0.000 0.000 0.255 114 T C 0.541 175.255 174.700 0.023 0.000 1.085 114 T CA 0.173 62.287 62.100 0.023 0.000 1.109 114 T CB -0.245 68.634 68.868 0.019 0.000 0.921 114 T HN 0.537 nan 8.240 nan 0.000 0.488 115 E N 1.078 121.303 120.200 0.041 0.000 2.283 115 E HA 0.585 4.935 4.350 0.000 0.000 0.271 115 E C -0.998 175.615 176.600 0.022 0.000 1.031 115 E CA -1.036 55.384 56.400 0.033 0.000 0.868 115 E CB 1.012 30.748 29.700 0.059 0.000 1.094 115 E HN -0.054 nan 8.360 nan 0.000 0.401 116 K N 0.610 120.973 120.400 -0.063 0.000 2.258 116 K HA 0.248 4.568 4.320 0.000 0.000 0.236 116 K C -1.208 175.375 176.600 -0.028 0.000 1.008 116 K CA -0.805 55.336 56.287 -0.243 0.000 0.869 116 K CB 1.191 33.376 32.500 -0.525 0.000 1.171 116 K HN 0.748 nan 8.250 nan 0.000 0.447 117 E N 0.911 121.160 120.200 0.082 0.000 5.041 117 E HA -0.226 4.124 4.350 0.000 0.000 0.185 117 E C -1.466 175.326 176.600 0.321 0.000 1.775 117 E CA 0.184 56.718 56.400 0.224 0.000 1.128 117 E CB -0.473 29.265 29.700 0.063 0.000 1.025 117 E HN 0.524 nan 8.360 nan 0.000 0.332 118 I N 3.342 124.168 120.570 0.427 0.000 2.802 118 I HA 0.369 4.539 4.170 0.000 0.000 0.298 118 I C 0.155 176.296 176.117 0.039 0.000 1.176 118 I CA -0.669 60.795 61.300 0.274 0.000 1.025 118 I CB 2.157 40.298 38.000 0.234 0.000 1.243 118 I HN 0.374 nan 8.210 nan 0.000 0.424 119 T N 5.819 120.298 114.554 -0.124 0.000 2.903 119 T HA 0.234 4.584 4.350 0.000 0.000 0.314 119 T C 1.455 175.993 174.700 -0.269 0.000 1.078 119 T CA 0.183 62.051 62.100 -0.386 0.000 1.114 119 T CB 0.619 69.368 68.868 -0.199 0.000 0.987 119 T HN 0.427 nan 8.240 nan 0.000 0.548 120 I N 2.793 123.192 120.570 -0.286 0.000 2.179 120 I HA -0.173 3.998 4.170 0.000 0.000 0.242 120 I C 2.532 178.549 176.117 -0.166 0.000 1.088 120 I CA 1.331 62.524 61.300 -0.179 0.000 1.357 120 I CB -0.399 37.519 38.000 -0.137 0.000 1.051 120 I HN 0.609 nan 8.210 nan 0.000 0.409 121 V N -2.749 117.076 119.914 -0.149 0.000 2.490 121 V HA -0.221 3.899 4.120 0.000 0.000 0.250 121 V C 2.401 178.410 176.094 -0.141 0.000 1.061 121 V CA 2.118 64.342 62.300 -0.126 0.000 1.064 121 V CB -0.767 30.999 31.823 -0.096 0.000 0.670 121 V HN 0.343 nan 8.190 nan 0.000 0.461 122 S N 0.578 116.190 115.700 -0.146 0.000 2.368 122 S HA -0.043 4.427 4.470 0.000 0.000 0.224 122 S C 2.165 176.619 174.600 -0.243 0.000 1.029 122 S CA 1.621 59.735 58.200 -0.143 0.000 0.988 122 S CB -0.530 62.613 63.200 -0.095 0.000 0.838 122 S HN 0.953 nan 8.310 nan 0.000 0.462 123 A N 1.462 124.084 122.820 -0.330 0.000 1.873 123 A HA 0.075 4.395 4.320 0.000 0.000 0.215 123 A C 2.166 179.399 177.584 -0.585 0.000 1.186 123 A CA 1.275 52.900 52.037 -0.686 0.000 0.616 123 A CB -0.795 17.863 19.000 -0.569 0.000 0.823 123 A HN 0.554 nan 8.150 nan 0.000 0.442 124 L N -0.764 120.264 121.223 -0.326 0.000 2.083 124 L HA -0.195 4.145 4.340 0.000 0.000 0.209 124 L C 3.079 179.820 176.870 -0.214 0.000 1.083 124 L CA 1.045 55.747 54.840 -0.228 0.000 0.752 124 L CB -0.620 41.354 42.059 -0.142 0.000 0.899 124 L HN 0.453 nan 8.230 nan 0.000 0.433 125 A N 0.230 122.936 122.820 -0.189 0.000 1.933 125 A HA -0.193 4.127 4.320 0.000 0.000 0.218 125 A C 2.389 179.882 177.584 -0.151 0.000 1.175 125 A CA 1.403 53.357 52.037 -0.138 0.000 0.628 125 A CB -0.403 18.534 19.000 -0.105 0.000 0.814 125 A HN 0.342 nan 8.150 nan 0.000 0.444 126 R N -0.473 119.900 120.500 -0.212 0.000 2.073 126 R HA -0.075 4.265 4.340 0.000 0.000 0.229 126 R C 2.195 178.388 176.300 -0.179 0.000 1.120 126 R CA 1.470 57.470 56.100 -0.167 0.000 0.967 126 R CB -0.664 29.539 30.300 -0.162 0.000 0.862 126 R HN 0.584 nan 8.270 nan 0.000 0.436 127 V N -0.020 119.715 119.914 -0.299 0.000 2.515 127 V HA -0.175 3.945 4.120 0.000 0.000 0.250 127 V C 2.189 177.934 176.094 -0.583 0.000 1.058 127 V CA 1.753 63.777 62.300 -0.459 0.000 1.064 127 V CB -0.482 30.999 31.823 -0.569 0.000 0.675 127 V HN 0.188 nan 8.190 nan 0.000 0.461 128 K N 0.411 120.609 120.400 -0.336 0.000 2.057 128 K HA -0.226 4.094 4.320 0.000 0.000 0.207 128 K C 2.541 179.124 176.600 -0.028 0.000 1.049 128 K CA 1.874 58.074 56.287 -0.146 0.000 0.931 128 K CB -0.292 32.169 32.500 -0.066 0.000 0.714 128 K HN 0.501 nan 8.250 nan 0.000 0.440 129 R N 0.365 120.837 120.500 -0.046 0.000 2.081 129 R HA -0.133 4.207 4.340 0.000 0.000 0.235 129 R C 1.578 177.924 176.300 0.078 0.000 1.131 129 R CA 2.036 58.148 56.100 0.020 0.000 0.960 129 R CB -0.075 30.221 30.300 -0.006 0.000 0.856 129 R HN 0.280 nan 8.270 nan 0.000 0.436 130 D N -0.375 120.043 120.400 0.030 0.000 2.144 130 D HA -0.146 4.494 4.640 0.000 0.000 0.200 130 D C 1.683 178.173 176.300 0.316 0.000 0.978 130 D CA 0.916 54.987 54.000 0.117 0.000 0.833 130 D CB -0.130 40.693 40.800 0.039 0.000 0.961 130 D HN 0.150 nan 8.370 nan 0.000 0.470 131 F N 1.630 121.614 119.950 0.056 0.000 2.146 131 F HA -0.048 4.479 4.527 0.000 0.000 0.298 131 F C 2.323 178.165 175.800 0.071 0.000 1.096 131 F CA 0.665 58.688 58.000 0.038 0.000 1.275 131 F CB -0.813 38.159 39.000 -0.048 0.000 1.008 131 F HN 0.050 nan 8.300 nan 0.000 0.480 132 E N -1.197 119.167 120.200 0.273 0.000 2.106 132 E HA -0.263 4.088 4.350 0.000 0.000 0.192 132 E C 2.054 178.747 176.600 0.155 0.000 0.984 132 E CA 1.338 57.842 56.400 0.174 0.000 0.806 132 E CB -0.548 29.233 29.700 0.135 0.000 0.750 132 E HN 0.497 nan 8.360 nan 0.000 0.458 133 Y N 1.515 121.857 120.300 0.069 0.000 2.145 133 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 133 Y C 1.912 177.811 175.900 -0.002 0.000 1.145 133 Y CA 1.377 59.496 58.100 0.032 0.000 1.148 133 Y CB -0.235 38.242 38.460 0.027 0.000 0.981 133 Y HN -0.063 nan 8.280 nan 0.000 0.507 134 L N -0.644 120.630 121.223 0.084 0.000 2.046 134 L HA -0.241 4.099 4.340 0.000 0.000 0.208 134 L C 2.868 179.647 176.870 -0.152 0.000 1.077 134 L CA 1.648 56.389 54.840 -0.165 0.000 0.747 134 L CB -0.846 41.271 42.059 0.096 0.000 0.896 134 L HN 0.301 nan 8.230 nan 0.000 0.432 135 S N -0.543 115.189 115.700 0.053 0.000 2.359 135 S HA -0.225 4.245 4.470 0.000 0.000 0.224 135 S C 2.126 176.732 174.600 0.011 0.000 1.035 135 S CA 2.197 60.452 58.200 0.091 0.000 1.018 135 S CB -0.308 62.936 63.200 0.073 0.000 0.876 135 S HN 0.665 nan 8.310 nan 0.000 0.448 136 T N 0.032 114.546 114.554 -0.067 0.000 2.821 136 T HA 0.003 4.353 4.350 0.000 0.000 0.267 136 T C 1.953 176.572 174.700 -0.136 0.000 1.046 136 T CA 0.710 62.760 62.100 -0.083 0.000 1.139 136 T CB -0.425 68.391 68.868 -0.087 0.000 0.871 136 T HN 0.352 nan 8.240 nan 0.000 0.454 137 R N -0.121 120.202 120.500 -0.294 0.000 2.075 137 R HA 0.059 4.399 4.340 0.000 0.000 0.232 137 R C 2.214 178.454 176.300 -0.101 0.000 1.126 137 R CA 1.229 57.162 56.100 -0.278 0.000 0.963 137 R CB -0.627 29.371 30.300 -0.505 0.000 0.858 137 R HN 0.407 nan 8.270 nan 0.000 0.435 138 F N 1.126 120.992 119.950 -0.141 0.000 2.186 138 F HA -0.110 4.417 4.527 0.000 0.000 0.299 138 F C 2.627 178.386 175.800 -0.069 0.000 1.090 138 F CA 1.029 58.912 58.000 -0.195 0.000 1.307 138 F CB -0.593 38.243 39.000 -0.274 0.000 1.019 138 F HN -0.083 nan 8.300 nan 0.000 0.489 139 S N -0.422 115.350 115.700 0.119 0.000 2.382 139 S HA -0.230 4.240 4.470 0.000 0.000 0.228 139 S C 1.952 176.585 174.600 0.055 0.000 1.027 139 S CA 1.232 59.470 58.200 0.063 0.000 0.991 139 S CB -0.361 62.856 63.200 0.029 0.000 0.823 139 S HN 0.488 nan 8.310 nan 0.000 0.469 140 Q N 0.218 120.047 119.800 0.048 0.000 2.084 140 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 140 Q C 2.253 178.292 176.000 0.065 0.000 0.978 140 Q CA 1.637 57.462 55.803 0.038 0.000 0.844 140 Q CB -0.512 28.234 28.738 0.014 0.000 0.898 140 Q HN 0.454 nan 8.270 nan 0.000 0.426 141 T N 1.242 115.874 114.554 0.129 0.000 2.777 141 T HA -0.198 4.152 4.350 0.000 0.000 0.266 141 T C 1.803 176.565 174.700 0.104 0.000 1.040 141 T CA 1.566 63.760 62.100 0.156 0.000 1.141 141 T CB -0.208 68.870 68.868 0.350 0.000 0.868 141 T HN 0.351 nan 8.240 nan 0.000 0.444 142 Q N 1.570 121.425 119.800 0.092 0.000 2.124 142 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 142 Q C 2.043 178.061 176.000 0.030 0.000 0.977 142 Q CA 1.569 57.400 55.803 0.047 0.000 0.850 142 Q CB -1.100 27.653 28.738 0.025 0.000 0.901 142 Q HN 0.342 nan 8.270 nan 0.000 0.429 143 V N 0.765 120.697 119.914 0.030 0.000 2.295 143 V HA -0.222 3.898 4.120 0.000 0.000 0.246 143 V C 2.451 178.556 176.094 0.017 0.000 1.049 143 V CA 1.761 64.072 62.300 0.018 0.000 1.024 143 V CB -0.604 31.229 31.823 0.015 0.000 0.648 143 V HN 0.404 nan 8.190 nan 0.000 0.447 144 L N -0.049 121.189 121.223 0.024 0.000 2.012 144 L HA -0.201 4.139 4.340 0.000 0.000 0.210 144 L C 2.748 179.628 176.870 0.017 0.000 1.073 144 L CA 1.801 56.652 54.840 0.019 0.000 0.748 144 L CB -0.812 41.260 42.059 0.022 0.000 0.891 144 L HN 0.378 nan 8.230 nan 0.000 0.431 145 A N -0.187 122.647 122.820 0.023 0.000 1.902 145 A HA -0.187 4.133 4.320 0.000 0.000 0.217 145 A C 2.501 180.090 177.584 0.009 0.000 1.181 145 A CA 1.810 53.858 52.037 0.018 0.000 0.623 145 A CB -0.721 18.293 19.000 0.023 0.000 0.818 145 A HN 0.436 nan 8.150 nan 0.000 0.443 146 A N -0.049 122.776 122.820 0.008 0.000 1.877 146 A HA -0.176 4.144 4.320 0.000 0.000 0.216 146 A C 1.901 179.487 177.584 0.002 0.000 1.186 146 A CA 1.618 53.656 52.037 0.003 0.000 0.620 146 A CB -0.565 18.436 19.000 0.001 0.000 0.822 146 A HN 0.640 nan 8.150 nan 0.000 0.443 147 E N 0.243 120.445 120.200 0.004 0.000 2.204 147 E HA -0.103 4.247 4.350 0.000 0.000 0.194 147 E C 1.905 178.506 176.600 0.002 0.000 0.989 147 E CA 1.217 57.618 56.400 0.002 0.000 0.824 147 E CB -0.147 29.555 29.700 0.003 0.000 0.756 147 E HN 0.757 nan 8.360 nan 0.000 0.477 148 S N -0.911 114.791 115.700 0.003 0.000 2.556 148 S HA 0.248 4.718 4.470 0.000 0.000 0.216 148 S C 1.536 176.136 174.600 0.001 0.000 0.970 148 S CA 0.201 58.402 58.200 0.002 0.000 0.912 148 S CB 0.666 63.868 63.200 0.003 0.000 0.790 148 S HN 0.334 nan 8.310 nan 0.000 0.504 149 G N 1.667 110.468 108.800 0.000 0.000 2.162 149 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 149 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 149 G C -0.086 174.813 174.900 -0.001 0.000 0.976 149 G CA 0.164 45.263 45.100 -0.001 0.000 0.655 149 G HN 0.600 nan 8.290 nan 0.000 0.533 150 D N 1.056 121.456 120.400 0.001 0.000 2.545 150 D HA 0.572 5.212 4.640 0.000 0.000 0.227 150 D C 1.736 178.035 176.300 -0.001 0.000 1.150 150 D CA 0.690 54.690 54.000 0.001 0.000 1.046 150 D CB 0.038 40.841 40.800 0.005 0.000 1.098 150 D HN 0.468 nan 8.370 nan 0.000 0.502 151 A N 2.500 125.317 122.820 -0.005 0.000 1.892 151 A HA -0.181 4.139 4.320 0.000 0.000 0.218 151 A C 2.344 179.921 177.584 -0.011 0.000 1.188 151 A CA 1.344 53.376 52.037 -0.008 0.000 0.631 151 A CB -0.496 18.499 19.000 -0.009 0.000 0.822 151 A HN 0.428 nan 8.150 nan 0.000 0.447 152 V N -0.383 119.525 119.914 -0.010 0.000 2.255 152 V HA -0.257 3.863 4.120 0.000 0.000 0.247 152 V C 2.767 178.853 176.094 -0.013 0.000 1.051 152 V CA 2.581 64.874 62.300 -0.013 0.000 1.018 152 V CB -1.297 30.520 31.823 -0.011 0.000 0.641 152 V HN 0.624 nan 8.190 nan 0.000 0.445 153 T N -0.657 113.894 114.554 -0.005 0.000 2.788 153 T HA -0.220 4.130 4.350 0.000 0.000 0.268 153 T C 1.787 176.485 174.700 -0.003 0.000 1.044 153 T CA 1.636 63.738 62.100 0.003 0.000 1.139 153 T CB -0.411 68.468 68.868 0.019 0.000 0.867 153 T HN 0.545 nan 8.240 nan 0.000 0.454 154 D N 1.104 121.501 120.400 -0.005 0.000 2.092 154 D HA -0.085 4.555 4.640 0.000 0.000 0.193 154 D C 2.431 178.713 176.300 -0.030 0.000 0.994 154 D CA 1.660 55.653 54.000 -0.011 0.000 0.828 154 D CB -0.774 40.021 40.800 -0.009 0.000 0.963 154 D HN 0.425 nan 8.370 nan 0.000 0.450 155 G N 0.607 109.388 108.800 -0.032 0.000 2.418 155 G HA2 -0.200 3.761 3.960 0.000 0.000 0.217 155 G HA3 -0.200 3.761 3.960 0.000 0.000 0.217 155 G C 2.070 176.932 174.900 -0.063 0.000 1.158 155 G CA 0.736 45.810 45.100 -0.044 0.000 0.771 155 G HN 0.382 nan 8.290 nan 0.000 0.545 156 I N 0.100 120.634 120.570 -0.061 0.000 2.142 156 I HA -0.146 4.024 4.170 0.000 0.000 0.240 156 I C 2.568 178.600 176.117 -0.142 0.000 1.078 156 I CA 0.774 62.023 61.300 -0.084 0.000 1.343 156 I CB -0.181 37.784 38.000 -0.059 0.000 1.046 156 I HN 0.084 nan 8.210 nan 0.000 0.405 157 I N 0.471 120.963 120.570 -0.130 0.000 2.226 157 I HA -0.251 3.919 4.170 0.000 0.000 0.245 157 I C 2.542 178.522 176.117 -0.230 0.000 1.100 157 I CA 1.707 62.874 61.300 -0.222 0.000 1.374 157 I CB -0.745 37.205 38.000 -0.083 0.000 1.057 157 I HN 0.157 nan 8.210 nan 0.000 0.413 158 T N 0.086 114.560 114.554 -0.133 0.000 2.759 158 T HA -0.187 4.163 4.350 0.000 0.000 0.269 158 T C 1.562 176.181 174.700 -0.136 0.000 1.042 158 T CA 1.633 63.665 62.100 -0.113 0.000 1.140 158 T CB -0.324 68.502 68.868 -0.072 0.000 0.864 158 T HN 0.299 nan 8.240 nan 0.000 0.455 159 D N 0.871 121.188 120.400 -0.139 0.000 2.117 159 D HA -0.005 4.635 4.640 0.000 0.000 0.197 159 D C 2.053 178.245 176.300 -0.180 0.000 0.987 159 D CA 0.765 54.686 54.000 -0.132 0.000 0.829 159 D CB -0.326 40.407 40.800 -0.112 0.000 0.961 159 D HN 0.373 nan 8.370 nan 0.000 0.460 160 I N 0.195 120.603 120.570 -0.270 0.000 2.252 160 I HA -0.223 3.947 4.170 0.000 0.000 0.245 160 I C 2.135 178.040 176.117 -0.353 0.000 1.102 160 I CA 0.332 61.406 61.300 -0.377 0.000 1.385 160 I CB -0.034 37.572 38.000 -0.656 0.000 1.064 160 I HN 0.010 nan 8.210 nan 0.000 0.414 161 L N 0.809 121.842 121.223 -0.317 0.000 2.079 161 L HA -0.205 4.135 4.340 0.000 0.000 0.210 161 L C 2.586 179.377 176.870 -0.133 0.000 1.081 161 L CA 1.712 56.437 54.840 -0.191 0.000 0.752 161 L CB -1.079 40.904 42.059 -0.126 0.000 0.896 161 L HN 0.193 nan 8.230 nan 0.000 0.433 162 R N -0.885 119.539 120.500 -0.126 0.000 2.066 162 R HA -0.162 4.178 4.340 0.000 0.000 0.232 162 R C 2.243 178.492 176.300 -0.084 0.000 1.131 162 R CA 1.993 58.040 56.100 -0.089 0.000 0.955 162 R CB -0.234 30.018 30.300 -0.079 0.000 0.851 162 R HN 0.567 nan 8.270 nan 0.000 0.432 163 T N -1.016 113.469 114.554 -0.116 0.000 2.867 163 T HA -0.069 4.281 4.350 0.000 0.000 0.268 163 T C 2.055 176.661 174.700 -0.157 0.000 1.057 163 T CA 0.940 62.975 62.100 -0.108 0.000 1.136 163 T CB -0.263 68.532 68.868 -0.121 0.000 0.874 163 T HN 0.198 nan 8.240 nan 0.000 0.466 164 L N 0.909 122.001 121.223 -0.218 0.000 2.056 164 L HA 0.113 4.453 4.340 0.000 0.000 0.207 164 L C 3.184 179.987 176.870 -0.112 0.000 1.078 164 L CA 1.379 56.048 54.840 -0.285 0.000 0.749 164 L CB -1.016 40.905 42.059 -0.230 0.000 0.901 164 L HN 0.499 nan 8.230 nan 0.000 0.433 165 G N -0.269 108.503 108.800 -0.046 0.000 2.418 165 G HA2 -0.308 3.653 3.960 0.000 0.000 0.217 165 G HA3 -0.308 3.653 3.960 0.000 0.000 0.217 165 G C 1.682 176.648 174.900 0.111 0.000 1.158 165 G CA 0.860 45.977 45.100 0.029 0.000 0.771 165 G HN 0.272 nan 8.290 nan 0.000 0.545 166 K N 0.414 120.874 120.400 0.099 0.000 2.057 166 K HA 0.109 4.429 4.320 0.000 0.000 0.206 166 K C 2.815 179.578 176.600 0.272 0.000 1.050 166 K CA 1.132 57.557 56.287 0.231 0.000 0.935 166 K CB -0.270 32.327 32.500 0.161 0.000 0.715 166 K HN 0.204 nan 8.250 nan 0.000 0.439 167 A N 1.227 124.129 122.820 0.136 0.000 1.898 167 A HA -0.113 4.207 4.320 0.000 0.000 0.216 167 A C 2.059 179.765 177.584 0.203 0.000 1.181 167 A CA 1.311 53.447 52.037 0.165 0.000 0.620 167 A CB -0.535 18.459 19.000 -0.011 0.000 0.819 167 A HN 0.327 nan 8.150 nan 0.000 0.442 168 I N -2.177 118.508 120.570 0.191 0.000 2.226 168 I HA -0.271 3.899 4.170 0.000 0.000 0.245 168 I C 2.427 178.655 176.117 0.185 0.000 1.100 168 I CA 1.670 63.091 61.300 0.202 0.000 1.374 168 I CB -0.342 37.763 38.000 0.175 0.000 1.057 168 I HN 0.755 nan 8.210 nan 0.000 0.413 169 W N 1.632 122.965 121.300 0.055 0.000 2.355 169 W HA -0.212 4.448 4.660 0.000 0.000 0.309 169 W C 2.349 178.897 176.519 0.049 0.000 1.206 169 W CA 1.451 58.821 57.345 0.041 0.000 1.284 169 W CB -0.353 29.122 29.460 0.026 0.000 1.145 169 W HN -0.022 nan 8.180 nan 0.000 0.502 170 M N 0.075 119.457 119.600 -0.363 0.000 2.117 170 M HA -0.211 4.269 4.480 0.000 0.000 0.262 170 M C 2.231 178.342 176.300 -0.315 0.000 1.065 170 M CA 1.697 56.634 55.300 -0.606 0.000 1.114 170 M CB -0.870 31.556 32.600 -0.291 0.000 1.361 170 M HN 0.080 nan 8.290 nan 0.000 0.408 171 L N -0.526 120.639 121.223 -0.097 0.000 2.046 171 L HA -0.144 4.196 4.340 0.000 0.000 0.208 171 L C 2.668 179.482 176.870 -0.092 0.000 1.077 171 L CA 1.367 56.177 54.840 -0.049 0.000 0.747 171 L CB -1.199 40.875 42.059 0.024 0.000 0.896 171 L HN 0.402 nan 8.230 nan 0.000 0.432 172 G N -0.555 108.193 108.800 -0.087 0.000 2.418 172 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 172 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 172 G C 1.743 176.576 174.900 -0.111 0.000 1.158 172 G CA 0.804 45.867 45.100 -0.062 0.000 0.771 172 G HN 0.478 nan 8.290 nan 0.000 0.545 173 A N 0.505 123.180 122.820 -0.241 0.000 1.930 173 A HA -0.004 4.316 4.320 0.000 0.000 0.217 173 A C 2.609 180.091 177.584 -0.171 0.000 1.175 173 A CA 2.564 54.457 52.037 -0.240 0.000 0.627 173 A CB -0.925 17.795 19.000 -0.467 0.000 0.815 173 A HN 0.546 nan 8.150 nan 0.000 0.443 174 T N -2.169 112.280 114.554 -0.175 0.000 2.985 174 T HA 0.099 4.450 4.350 0.000 0.000 0.266 174 T C 1.604 176.249 174.700 -0.091 0.000 1.076 174 T CA 1.190 63.215 62.100 -0.125 0.000 1.135 174 T CB -0.318 68.477 68.868 -0.122 0.000 0.890 174 T HN 0.285 nan 8.240 nan 0.000 0.480 175 L N -0.022 121.150 121.223 -0.084 0.000 2.477 175 L HA 0.333 4.673 4.340 0.000 0.000 0.220 175 L C 1.405 178.246 176.870 -0.049 0.000 1.106 175 L CA -0.124 54.676 54.840 -0.065 0.000 0.851 175 L CB -0.181 41.840 42.059 -0.063 0.000 0.994 175 L HN 0.201 nan 8.230 nan 0.000 0.462 176 K N 1.663 122.035 120.400 -0.047 0.000 2.489 176 K HA 0.267 4.587 4.320 0.000 0.000 0.278 176 K C -0.095 176.490 176.600 -0.025 0.000 1.000 176 K CA 0.028 56.298 56.287 -0.028 0.000 1.012 176 K CB 0.761 33.248 32.500 -0.022 0.000 0.903 176 K HN 0.077 nan 8.250 nan 0.000 0.485 177 A N 0.000 122.810 122.820 -0.016 0.000 2.254 177 A HA 0.000 4.320 4.320 0.000 0.000 0.244 177 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 177 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486