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 3iey_1_A DATA FIRST_RESID 2 DATA SEQUENCE IGYLFGNRVL VDXXELPLIE AYYLLDKGEL EVYEDDXXXX KEEFLKKCLT DATA SEQUENCE YDERFLIRYK AYKELRDKGY TLGTALKFGA DFRVYDIGVI PKKGKRSERE DATA SEQUENCE HSKWVLYPVS KDETFDFYEF ASKNRVAHST RKKMLMGIVS DKIEFIEVSW DATA SEQUENCE KKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.998 176.117 -0.199 0.000 1.063 2 I CA 0.000 61.233 61.300 -0.112 0.000 1.566 2 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 3 G N 0.665 109.286 108.800 -0.299 0.000 2.481 3 G HA2 0.742 4.701 3.960 -0.000 0.000 0.315 3 G HA3 0.742 4.701 3.960 -0.000 0.000 0.315 3 G C -1.926 172.642 174.900 -0.553 0.000 1.231 3 G CA -0.446 44.466 45.100 -0.313 0.000 0.968 3 G HN 0.035 nan 8.290 nan 0.000 0.482 4 Y N 0.455 120.719 120.300 -0.060 0.000 2.326 4 Y HA 0.378 4.928 4.550 -0.000 0.000 0.329 4 Y C -0.101 175.567 175.900 -0.386 0.000 0.973 4 Y CA -0.931 57.038 58.100 -0.217 0.000 1.162 4 Y CB 2.249 40.613 38.460 -0.160 0.000 1.147 4 Y HN 0.460 nan 8.280 nan 0.000 0.456 5 L N 4.987 126.003 121.223 -0.346 0.000 2.369 5 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 5 L C -1.656 174.928 176.870 -0.478 0.000 1.108 5 L CA 0.016 54.684 54.840 -0.285 0.000 0.852 5 L CB -0.597 41.356 42.059 -0.176 0.000 1.169 5 L HN 0.406 nan 8.230 nan 0.000 0.452 6 F N 5.610 125.595 119.950 0.057 0.000 2.646 6 F HA 0.610 5.137 4.527 -0.000 0.000 0.364 6 F C 0.961 176.758 175.800 -0.005 0.000 1.137 6 F CA -0.024 57.993 58.000 0.030 0.000 1.085 6 F CB 1.045 40.062 39.000 0.029 0.000 1.331 6 F HN 0.791 nan 8.300 nan 0.000 0.472 7 G N 3.402 112.285 108.800 0.138 0.000 2.596 7 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.304 7 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.304 7 G C 0.710 175.554 174.900 -0.092 0.000 1.189 7 G CA 0.612 45.725 45.100 0.021 0.000 0.986 7 G HN 0.796 nan 8.290 nan 0.000 0.548 8 N N 1.406 119.978 118.700 -0.213 0.000 2.279 8 N HA 0.254 4.994 4.740 -0.000 0.000 0.226 8 N C 0.415 175.817 175.510 -0.180 0.000 1.126 8 N CA 0.224 53.012 53.050 -0.437 0.000 0.846 8 N CB 0.291 38.141 38.487 -1.062 0.000 1.050 8 N HN 0.569 nan 8.380 nan 0.000 0.502 9 R N -0.310 120.178 120.500 -0.020 0.000 2.795 9 R HA 0.501 4.841 4.340 -0.000 0.000 0.275 9 R C -1.207 175.164 176.300 0.119 0.000 0.981 9 R CA -0.823 55.316 56.100 0.066 0.000 0.917 9 R CB 2.221 32.570 30.300 0.082 0.000 1.202 9 R HN -0.088 nan 8.270 nan 0.000 0.469 10 V N 3.265 123.255 119.914 0.127 0.000 2.384 10 V HA 0.396 4.515 4.120 -0.000 0.000 0.287 10 V C 0.155 176.328 176.094 0.131 0.000 1.020 10 V CA -0.774 61.585 62.300 0.098 0.000 0.850 10 V CB 1.822 33.669 31.823 0.040 0.000 0.987 10 V HN 0.506 nan 8.190 nan 0.000 0.436 11 L N 5.215 126.557 121.223 0.198 0.000 2.276 11 L HA 0.464 4.803 4.340 -0.000 0.000 0.286 11 L C 0.561 177.557 176.870 0.210 0.000 1.061 11 L CA 0.243 55.220 54.840 0.229 0.000 0.807 11 L CB 1.679 43.940 42.059 0.337 0.000 1.177 11 L HN 0.586 nan 8.230 nan 0.000 0.429 12 V N 3.757 123.761 119.914 0.150 0.000 2.950 12 V HA 0.322 4.441 4.120 -0.000 0.000 0.231 12 V C -0.020 176.146 176.094 0.121 0.000 1.205 12 V CA 0.590 62.958 62.300 0.114 0.000 1.239 12 V CB 1.190 33.052 31.823 0.064 0.000 1.050 12 V HN 0.866 nan 8.190 nan 0.000 0.498 17 L N 1.953 123.241 121.223 0.108 0.000 2.329 17 L HA 0.527 4.867 4.340 -0.000 0.000 0.279 17 L C -2.279 174.668 176.870 0.128 0.000 1.014 17 L CA -1.790 53.122 54.840 0.119 0.000 0.814 17 L CB 1.270 43.408 42.059 0.132 0.000 1.257 17 L HN 0.379 nan 8.230 nan 0.000 0.424 18 P HA 0.102 nan 4.420 nan 0.000 0.269 18 P C 0.955 178.374 177.300 0.198 0.000 1.215 18 P CA -0.224 62.960 63.100 0.139 0.000 0.780 18 P CB 0.837 32.618 31.700 0.134 0.000 0.898 19 L N 1.670 123.021 121.223 0.213 0.000 2.127 19 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 19 L C 2.532 179.655 176.870 0.423 0.000 1.089 19 L CA 1.277 56.282 54.840 0.276 0.000 0.757 19 L CB -0.577 41.516 42.059 0.056 0.000 0.899 19 L HN 0.389 nan 8.230 nan 0.000 0.434 20 I N -0.274 120.536 120.570 0.399 0.000 2.315 20 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 20 I C 2.551 178.768 176.117 0.167 0.000 1.117 20 I CA 1.310 62.740 61.300 0.217 0.000 1.404 20 I CB 0.129 38.054 38.000 -0.124 0.000 1.071 20 I HN 0.302 nan 8.210 nan 0.000 0.419 21 E N 0.396 120.686 120.200 0.151 0.000 2.158 21 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 21 E C 2.129 178.940 176.600 0.352 0.000 0.982 21 E CA 0.856 57.399 56.400 0.237 0.000 0.823 21 E CB 0.038 29.850 29.700 0.187 0.000 0.766 21 E HN 0.584 nan 8.360 nan 0.000 0.468 22 A N 0.068 123.097 122.820 0.349 0.000 1.968 22 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 22 A C 1.888 179.739 177.584 0.443 0.000 1.169 22 A CA 0.847 53.087 52.037 0.338 0.000 0.638 22 A CB -0.637 18.556 19.000 0.321 0.000 0.812 22 A HN 0.474 nan 8.150 nan 0.000 0.446 23 Y N -1.573 119.000 120.300 0.455 0.000 2.200 23 Y HA -0.226 4.323 4.550 -0.000 0.000 0.290 23 Y C 2.220 178.258 175.900 0.231 0.000 1.137 23 Y CA 2.029 60.320 58.100 0.319 0.000 1.163 23 Y CB -0.415 38.093 38.460 0.080 0.000 0.988 23 Y HN 0.443 nan 8.280 nan 0.000 0.518 24 Y N 0.401 120.933 120.300 0.386 0.000 2.114 24 Y HA -0.329 4.220 4.550 -0.000 0.000 0.282 24 Y C 1.935 177.961 175.900 0.210 0.000 1.165 24 Y CA 2.247 60.626 58.100 0.464 0.000 1.148 24 Y CB -0.584 38.229 38.460 0.588 0.000 0.972 24 Y HN 0.124 nan 8.280 nan 0.000 0.504 25 L N -0.910 120.450 121.223 0.227 0.000 2.156 25 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 25 L C 2.382 179.213 176.870 -0.066 0.000 1.095 25 L CA 0.881 55.757 54.840 0.061 0.000 0.770 25 L CB -0.601 41.545 42.059 0.145 0.000 0.914 25 L HN 0.304 nan 8.230 nan 0.000 0.439 26 L N 0.181 121.351 121.223 -0.088 0.000 2.046 26 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 26 L C 2.076 178.808 176.870 -0.230 0.000 1.077 26 L CA 1.867 56.599 54.840 -0.180 0.000 0.747 26 L CB -0.396 41.534 42.059 -0.215 0.000 0.896 26 L HN 0.198 nan 8.230 nan 0.000 0.432 27 D N -0.715 119.505 120.400 -0.299 0.000 2.178 27 D HA -0.220 4.420 4.640 -0.000 0.000 0.202 27 D C 2.187 178.377 176.300 -0.184 0.000 0.974 27 D CA 1.093 54.940 54.000 -0.255 0.000 0.841 27 D CB 0.114 40.792 40.800 -0.203 0.000 0.953 27 D HN 0.301 nan 8.370 nan 0.000 0.478 28 K N -1.378 118.881 120.400 -0.235 0.000 2.243 28 K HA 0.094 4.414 4.320 -0.000 0.000 0.201 28 K C 1.138 177.658 176.600 -0.133 0.000 1.051 28 K CA 0.985 57.137 56.287 -0.226 0.000 0.970 28 K CB 0.292 32.580 32.500 -0.355 0.000 0.755 28 K HN 0.182 nan 8.250 nan 0.000 0.465 29 G N 1.007 109.736 108.800 -0.119 0.000 2.192 29 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.193 29 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.193 29 G C 0.055 174.918 174.900 -0.063 0.000 0.999 29 G CA 0.253 45.303 45.100 -0.085 0.000 0.659 29 G HN 0.460 nan 8.290 nan 0.000 0.503 30 E N 0.113 120.281 120.200 -0.055 0.000 2.423 30 E HA 0.521 4.871 4.350 -0.000 0.000 0.198 30 E C 0.273 176.856 176.600 -0.029 0.000 1.038 30 E CA -0.206 56.177 56.400 -0.028 0.000 1.011 30 E CB 0.641 30.338 29.700 -0.004 0.000 1.118 30 E HN 0.527 nan 8.360 nan 0.000 0.451 31 L N 0.688 121.876 121.223 -0.059 0.000 2.549 31 L HA 0.379 4.718 4.340 -0.000 0.000 0.259 31 L C -1.413 175.376 176.870 -0.134 0.000 0.934 31 L CA -0.414 54.378 54.840 -0.080 0.000 0.865 31 L CB 2.615 44.629 42.059 -0.075 0.000 1.352 31 L HN -0.040 nan 8.230 nan 0.000 0.410 32 E N 2.732 122.853 120.200 -0.131 0.000 2.199 32 E HA 0.578 4.928 4.350 -0.000 0.000 0.269 32 E C -1.245 175.127 176.600 -0.380 0.000 0.899 32 E CA -0.695 55.567 56.400 -0.231 0.000 0.772 32 E CB 3.029 32.733 29.700 0.007 0.000 1.155 32 E HN 0.246 nan 8.360 nan 0.000 0.408 33 V N 2.446 121.890 119.914 -0.782 0.000 3.193 33 V HA 0.542 4.662 4.120 -0.000 0.000 0.320 33 V C -1.144 174.229 176.094 -1.202 0.000 1.112 33 V CA -0.669 61.170 62.300 -0.768 0.000 1.026 33 V CB 0.973 32.294 31.823 -0.837 0.000 1.128 33 V HN 0.613 nan 8.190 nan 0.000 0.452 34 Y N -0.929 119.183 120.300 -0.314 0.000 2.337 34 Y HA 0.257 4.807 4.550 -0.000 0.000 0.318 34 Y C 0.440 176.243 175.900 -0.163 0.000 1.258 34 Y CA -0.659 57.324 58.100 -0.194 0.000 1.132 34 Y CB 1.353 39.723 38.460 -0.150 0.000 1.307 34 Y HN 0.607 nan 8.280 nan 0.000 0.428 35 E N 1.374 121.574 120.200 0.001 0.000 2.016 35 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 35 E C 0.141 176.737 176.600 -0.005 0.000 0.985 35 E CA 2.597 58.973 56.400 -0.039 0.000 0.802 35 E CB 0.367 30.058 29.700 -0.015 0.000 0.762 35 E HN 0.873 nan 8.360 nan 0.000 0.448 36 D N -1.008 119.422 120.400 0.050 0.000 3.163 36 D HA 0.107 4.747 4.640 -0.000 0.000 0.228 36 D C -0.485 175.859 176.300 0.074 0.000 1.521 36 D CA 0.501 54.535 54.000 0.057 0.000 1.334 36 D CB 0.156 40.983 40.800 0.045 0.000 1.126 36 D HN -0.016 nan 8.370 nan 0.000 0.304 43 E N 1.210 121.459 120.200 0.082 0.000 2.268 43 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 43 E C 1.036 177.672 176.600 0.061 0.000 0.995 43 E CA 1.017 57.462 56.400 0.075 0.000 0.836 43 E CB 0.278 30.005 29.700 0.045 0.000 0.763 43 E HN 0.407 nan 8.360 nan 0.000 0.491 44 E N -0.038 120.201 120.200 0.064 0.000 2.031 44 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 44 E C 1.859 178.524 176.600 0.108 0.000 0.994 44 E CA 0.820 57.255 56.400 0.058 0.000 0.800 44 E CB -0.343 29.377 29.700 0.033 0.000 0.752 44 E HN 0.279 nan 8.360 nan 0.000 0.447 45 F N 1.538 121.468 119.950 -0.032 0.000 2.186 45 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 45 F C 2.201 177.963 175.800 -0.063 0.000 1.090 45 F CA 0.547 58.526 58.000 -0.034 0.000 1.307 45 F CB -0.381 38.619 39.000 -0.001 0.000 1.019 45 F HN -0.033 nan 8.300 nan 0.000 0.489 46 L N 0.720 121.905 121.223 -0.063 0.000 2.046 46 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 46 L C 2.366 179.034 176.870 -0.336 0.000 1.077 46 L CA 1.899 56.532 54.840 -0.344 0.000 0.747 46 L CB -0.971 41.017 42.059 -0.118 0.000 0.896 46 L HN 0.022 nan 8.230 nan 0.000 0.432 47 K N -0.502 119.802 120.400 -0.160 0.000 2.097 47 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 47 K C 2.057 178.563 176.600 -0.158 0.000 1.049 47 K CA 1.306 57.519 56.287 -0.124 0.000 0.933 47 K CB -0.008 32.461 32.500 -0.053 0.000 0.717 47 K HN 0.156 nan 8.250 nan 0.000 0.442 48 K N -0.196 120.101 120.400 -0.172 0.000 2.057 48 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 48 K C 2.289 178.713 176.600 -0.293 0.000 1.050 48 K CA 1.252 57.443 56.287 -0.159 0.000 0.935 48 K CB -0.632 31.834 32.500 -0.056 0.000 0.715 48 K HN 0.224 nan 8.250 nan 0.000 0.439 49 C N 1.055 119.987 119.300 -0.613 0.000 2.425 49 C HA -0.035 4.424 4.460 -0.000 0.000 0.277 49 C C 2.772 177.392 174.990 -0.616 0.000 1.280 49 C CA 0.459 58.914 59.018 -0.937 0.000 1.744 49 C CB -0.905 25.614 27.740 -2.035 0.000 1.989 49 C HN 0.356 nan 8.230 nan 0.000 0.491 50 L N 0.159 121.117 121.223 -0.442 0.000 2.240 50 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 50 L C 2.623 179.426 176.870 -0.111 0.000 1.106 50 L CA 1.178 55.899 54.840 -0.200 0.000 0.793 50 L CB -0.711 41.264 42.059 -0.141 0.000 0.927 50 L HN 0.357 nan 8.230 nan 0.000 0.446 51 T N -1.213 113.280 114.554 -0.102 0.000 2.746 51 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 51 T C 1.631 176.336 174.700 0.010 0.000 1.039 51 T CA 1.617 63.694 62.100 -0.038 0.000 1.142 51 T CB -0.301 68.552 68.868 -0.025 0.000 0.866 51 T HN 0.337 nan 8.240 nan 0.000 0.444 52 Y N 1.792 122.019 120.300 -0.121 0.000 2.243 52 Y HA 0.151 4.700 4.550 -0.000 0.000 0.293 52 Y C 0.326 176.197 175.900 -0.048 0.000 1.124 52 Y CA 0.606 58.657 58.100 -0.081 0.000 1.159 52 Y CB 0.257 38.659 38.460 -0.098 0.000 1.008 52 Y HN 0.039 nan 8.280 nan 0.000 0.527 53 D N -0.111 120.173 120.400 -0.194 0.000 2.575 53 D HA 0.106 4.746 4.640 -0.000 0.000 0.250 53 D C 0.373 176.647 176.300 -0.043 0.000 1.279 53 D CA -0.227 53.657 54.000 -0.194 0.000 0.925 53 D CB 0.958 41.724 40.800 -0.057 0.000 1.261 53 D HN 0.500 nan 8.370 nan 0.000 0.567 54 E N 2.624 122.787 120.200 -0.061 0.000 2.268 54 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 54 E C 0.769 177.379 176.600 0.016 0.000 0.995 54 E CA 0.721 57.108 56.400 -0.022 0.000 0.836 54 E CB 0.128 29.809 29.700 -0.032 0.000 0.763 54 E HN 0.309 nan 8.360 nan 0.000 0.491 55 R N -0.472 120.040 120.500 0.021 0.000 2.388 55 R HA 0.140 4.480 4.340 -0.000 0.000 0.247 55 R C 1.074 177.414 176.300 0.067 0.000 0.931 55 R CA -0.139 55.980 56.100 0.033 0.000 1.082 55 R CB -0.193 30.111 30.300 0.007 0.000 1.135 55 R HN 0.157 nan 8.270 nan 0.000 0.525 56 F N 1.667 121.588 119.950 -0.050 0.000 2.065 56 F HA -0.248 4.278 4.527 -0.000 0.000 0.298 56 F C 1.795 177.596 175.800 0.002 0.000 1.112 56 F CA 1.679 59.649 58.000 -0.050 0.000 1.212 56 F CB -0.066 38.850 39.000 -0.140 0.000 0.975 56 F HN -0.045 nan 8.300 nan 0.000 0.476 57 L N -0.265 121.031 121.223 0.121 0.000 2.046 57 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 57 L C 2.413 179.315 176.870 0.052 0.000 1.077 57 L CA 1.455 56.349 54.840 0.089 0.000 0.747 57 L CB -0.669 41.449 42.059 0.098 0.000 0.896 57 L HN 0.197 nan 8.230 nan 0.000 0.432 58 I N -0.556 120.034 120.570 0.034 0.000 2.127 58 I HA -0.326 3.843 4.170 -0.000 0.000 0.241 58 I C 2.762 178.897 176.117 0.031 0.000 1.075 58 I CA 1.453 62.768 61.300 0.025 0.000 1.334 58 I CB -0.394 37.620 38.000 0.024 0.000 1.040 58 I HN 0.188 nan 8.210 nan 0.000 0.405 59 R N -0.398 120.118 120.500 0.026 0.000 2.081 59 R HA -0.222 4.118 4.340 -0.000 0.000 0.235 59 R C 2.409 178.751 176.300 0.069 0.000 1.131 59 R CA 1.797 57.958 56.100 0.102 0.000 0.960 59 R CB -0.661 29.686 30.300 0.078 0.000 0.856 59 R HN 0.371 nan 8.270 nan 0.000 0.436 60 Y N 2.041 122.204 120.300 -0.229 0.000 2.184 60 Y HA -0.122 4.427 4.550 -0.000 0.000 0.290 60 Y C 1.974 177.899 175.900 0.041 0.000 1.129 60 Y CA 1.285 59.271 58.100 -0.190 0.000 1.144 60 Y CB -0.002 38.209 38.460 -0.415 0.000 0.995 60 Y HN -0.164 nan 8.280 nan 0.000 0.513 61 K N 0.032 120.376 120.400 -0.094 0.000 2.032 61 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 61 K C 2.318 178.854 176.600 -0.106 0.000 1.048 61 K CA 1.388 57.600 56.287 -0.125 0.000 0.927 61 K CB -0.490 32.000 32.500 -0.016 0.000 0.712 61 K HN 0.419 nan 8.250 nan 0.000 0.441 62 A N 0.742 123.543 122.820 -0.031 0.000 1.902 62 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 62 A C 2.083 179.660 177.584 -0.012 0.000 1.181 62 A CA 1.348 53.422 52.037 0.060 0.000 0.623 62 A CB -0.801 18.266 19.000 0.112 0.000 0.818 62 A HN 0.437 nan 8.150 nan 0.000 0.443 63 Y N 0.527 120.668 120.300 -0.264 0.000 2.114 63 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 63 Y C 2.432 178.124 175.900 -0.347 0.000 1.143 63 Y CA 2.478 60.319 58.100 -0.432 0.000 1.135 63 Y CB -0.213 37.958 38.460 -0.482 0.000 0.980 63 Y HN 0.293 nan 8.280 nan 0.000 0.499 64 K N 0.112 120.344 120.400 -0.280 0.000 2.063 64 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 64 K C 2.065 178.591 176.600 -0.123 0.000 1.048 64 K CA 1.764 57.938 56.287 -0.187 0.000 0.928 64 K CB -0.188 32.077 32.500 -0.391 0.000 0.713 64 K HN 0.346 nan 8.250 nan 0.000 0.442 65 E N 0.752 120.886 120.200 -0.109 0.000 2.049 65 E HA -0.221 4.128 4.350 -0.000 0.000 0.198 65 E C 2.130 178.674 176.600 -0.094 0.000 1.007 65 E CA 1.510 57.898 56.400 -0.020 0.000 0.809 65 E CB -0.189 29.599 29.700 0.147 0.000 0.749 65 E HN 0.375 nan 8.360 nan 0.000 0.450 66 L N -0.115 120.965 121.223 -0.237 0.000 2.095 66 L HA -0.055 4.284 4.340 -0.000 0.000 0.204 66 L C 2.805 179.575 176.870 -0.166 0.000 1.080 66 L CA 0.705 55.353 54.840 -0.321 0.000 0.759 66 L CB -0.339 41.363 42.059 -0.594 0.000 0.914 66 L HN 0.016 nan 8.230 nan 0.000 0.439 67 R N 0.248 120.536 120.500 -0.353 0.000 2.120 67 R HA -0.169 4.170 4.340 -0.000 0.000 0.234 67 R C 1.725 177.947 176.300 -0.130 0.000 1.123 67 R CA 1.531 57.410 56.100 -0.369 0.000 0.975 67 R CB -0.065 29.729 30.300 -0.843 0.000 0.866 67 R HN 0.321 nan 8.270 nan 0.000 0.446 68 D N 0.350 120.732 120.400 -0.031 0.000 2.178 68 D HA -0.115 4.524 4.640 -0.000 0.000 0.202 68 D C 1.118 177.429 176.300 0.017 0.000 0.974 68 D CA 1.250 55.282 54.000 0.052 0.000 0.841 68 D CB 0.062 40.901 40.800 0.066 0.000 0.953 68 D HN 0.207 nan 8.370 nan 0.000 0.478 69 K N -0.589 119.820 120.400 0.016 0.000 2.505 69 K HA 0.194 4.514 4.320 -0.000 0.000 0.192 69 K C 1.052 177.619 176.600 -0.055 0.000 1.025 69 K CA 0.429 56.732 56.287 0.026 0.000 1.086 69 K CB 0.654 33.219 32.500 0.107 0.000 0.840 69 K HN 0.154 nan 8.250 nan 0.000 0.514 70 G N 0.335 109.095 108.800 -0.067 0.000 2.176 70 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 70 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 70 G C -0.213 174.576 174.900 -0.185 0.000 0.986 70 G CA -0.394 44.621 45.100 -0.141 0.000 0.643 70 G HN 0.229 nan 8.290 nan 0.000 0.522 71 Y N 1.866 122.093 120.300 -0.121 0.000 2.326 71 Y HA 0.475 5.025 4.550 -0.000 0.000 0.333 71 Y C 1.342 177.173 175.900 -0.114 0.000 1.240 71 Y CA 0.784 58.824 58.100 -0.099 0.000 1.365 71 Y CB 1.059 39.413 38.460 -0.178 0.000 1.289 71 Y HN 0.250 nan 8.280 nan 0.000 0.548 72 T N 1.240 115.886 114.554 0.153 0.000 2.807 72 T HA 0.711 5.061 4.350 -0.000 0.000 0.279 72 T C -1.009 173.813 174.700 0.203 0.000 0.993 72 T CA -0.881 61.272 62.100 0.089 0.000 0.970 72 T CB 0.848 69.740 68.868 0.039 0.000 0.950 72 T HN 0.310 nan 8.240 nan 0.000 0.441 73 L N 2.513 123.782 121.223 0.077 0.000 2.334 73 L HA 0.884 5.224 4.340 -0.000 0.000 0.276 73 L C 0.639 177.684 176.870 0.291 0.000 1.014 73 L CA -0.185 54.742 54.840 0.145 0.000 0.815 73 L CB 2.085 44.079 42.059 -0.107 0.000 1.268 73 L HN 1.104 nan 8.230 nan 0.000 0.428 74 G N -0.525 108.497 108.800 0.370 0.000 2.642 74 G HA2 0.490 4.450 3.960 -0.000 0.000 0.293 74 G HA3 0.490 4.450 3.960 -0.000 0.000 0.293 74 G C -0.998 174.114 174.900 0.353 0.000 1.341 74 G CA -0.560 44.750 45.100 0.350 0.000 0.916 74 G HN 0.422 nan 8.290 nan 0.000 0.474 75 T N -0.710 113.977 114.554 0.223 0.000 2.937 75 T HA 0.389 4.738 4.350 -0.000 0.000 0.316 75 T C 1.085 175.781 174.700 -0.005 0.000 1.079 75 T CA 0.921 63.055 62.100 0.056 0.000 1.131 75 T CB 0.611 69.469 68.868 -0.016 0.000 1.000 75 T HN 1.267 nan 8.240 nan 0.000 0.549 76 A N 4.475 127.245 122.820 -0.083 0.000 2.610 76 A HA 0.324 4.643 4.320 -0.000 0.000 0.291 76 A C 1.436 178.939 177.584 -0.135 0.000 1.116 76 A CA -0.328 51.678 52.037 -0.052 0.000 0.963 76 A CB -0.160 18.883 19.000 0.072 0.000 1.220 76 A HN 0.747 nan 8.150 nan 0.000 0.530 77 L N 1.103 122.218 121.223 -0.180 0.000 2.079 77 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 77 L C 2.357 179.120 176.870 -0.179 0.000 1.081 77 L CA 2.846 57.594 54.840 -0.153 0.000 0.752 77 L CB -0.472 41.508 42.059 -0.131 0.000 0.896 77 L HN 0.550 nan 8.230 nan 0.000 0.433 78 K N -1.814 118.387 120.400 -0.331 0.000 2.281 78 K HA -0.184 4.135 4.320 -0.000 0.000 0.203 78 K C 1.415 177.819 176.600 -0.327 0.000 1.046 78 K CA 1.910 57.964 56.287 -0.390 0.000 0.938 78 K CB -0.604 31.570 32.500 -0.544 0.000 0.737 78 K HN 0.329 nan 8.250 nan 0.000 0.458 79 F N 0.360 120.287 119.950 -0.037 0.000 2.746 79 F HA 0.339 4.865 4.527 -0.000 0.000 0.297 79 F C 1.486 177.288 175.800 0.003 0.000 1.113 79 F CA -0.036 57.954 58.000 -0.016 0.000 1.367 79 F CB 0.542 39.530 39.000 -0.021 0.000 1.111 79 F HN 0.299 nan 8.300 nan 0.000 0.590 80 G N 0.299 109.169 108.800 0.116 0.000 2.131 80 G HA2 0.018 3.978 3.960 -0.000 0.000 0.223 80 G HA3 0.018 3.978 3.960 -0.000 0.000 0.223 80 G C 0.133 175.108 174.900 0.125 0.000 0.990 80 G CA -0.105 45.052 45.100 0.094 0.000 0.671 80 G HN 0.666 nan 8.290 nan 0.000 0.521 81 A N -0.675 122.177 122.820 0.054 0.000 2.322 81 A HA 0.774 5.093 4.320 -0.000 0.000 0.327 81 A C 0.794 178.244 177.584 -0.224 0.000 1.134 81 A CA 0.503 52.462 52.037 -0.131 0.000 0.831 81 A CB 0.875 19.655 19.000 -0.367 0.000 1.288 81 A HN 0.037 nan 8.150 nan 0.000 0.472 82 D N -0.260 119.940 120.400 -0.333 0.000 2.084 82 D HA 0.119 4.759 4.640 -0.000 0.000 0.196 82 D C -0.380 175.438 176.300 -0.803 0.000 0.985 82 D CA 2.042 55.718 54.000 -0.540 0.000 0.826 82 D CB -0.080 40.448 40.800 -0.454 0.000 0.978 82 D HN 0.422 nan 8.370 nan 0.000 0.456 83 F N -0.876 119.020 119.950 -0.090 0.000 2.588 83 F HA 0.404 4.931 4.527 -0.001 0.000 0.310 83 F C -0.007 175.774 175.800 -0.032 0.000 1.082 83 F CA -1.377 56.611 58.000 -0.019 0.000 0.929 83 F CB 1.559 40.581 39.000 0.036 0.000 1.254 83 F HN -0.336 nan 8.300 nan 0.000 0.455 84 R N 0.794 121.429 120.500 0.225 0.000 2.540 84 R HA 0.905 5.245 4.340 -0.000 0.000 0.287 84 R C -1.982 174.388 176.300 0.117 0.000 0.980 84 R CA -0.753 55.420 56.100 0.122 0.000 0.966 84 R CB 1.730 32.081 30.300 0.085 0.000 1.106 84 R HN 0.466 nan 8.270 nan 0.000 0.480 85 V N 3.512 123.470 119.914 0.073 0.000 2.462 85 V HA 0.247 4.367 4.120 -0.000 0.000 0.288 85 V C -1.234 174.992 176.094 0.220 0.000 1.020 85 V CA -0.853 61.553 62.300 0.177 0.000 0.857 85 V CB 0.890 32.823 31.823 0.183 0.000 1.013 85 V HN 0.638 nan 8.190 nan 0.000 0.431 86 Y N 1.890 122.342 120.300 0.253 0.000 2.359 86 Y HA 0.302 4.851 4.550 -0.000 0.000 0.330 86 Y C 0.942 177.044 175.900 0.336 0.000 1.143 86 Y CA -0.152 58.074 58.100 0.209 0.000 1.318 86 Y CB 0.410 38.937 38.460 0.112 0.000 1.234 86 Y HN 0.568 nan 8.280 nan 0.000 0.522 87 D N 1.736 122.401 120.400 0.441 0.000 2.362 87 D HA 0.046 4.686 4.640 -0.000 0.000 0.238 87 D C 0.043 176.363 176.300 0.034 0.000 1.212 87 D CA -0.037 54.201 54.000 0.397 0.000 0.902 87 D CB 0.679 41.631 40.800 0.253 0.000 1.180 87 D HN 0.407 nan 8.370 nan 0.000 0.445 88 I N 0.659 121.033 120.570 -0.326 0.000 2.775 88 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 88 I C 1.395 177.425 176.117 -0.145 0.000 1.203 88 I CA 0.680 61.766 61.300 -0.357 0.000 1.433 88 I CB 0.155 37.862 38.000 -0.488 0.000 1.354 88 I HN 0.606 nan 8.210 nan 0.000 0.579 89 G N 4.314 113.047 108.800 -0.111 0.000 2.546 89 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.285 89 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.285 89 G C 0.416 175.293 174.900 -0.038 0.000 1.105 89 G CA -0.055 45.006 45.100 -0.064 0.000 1.189 89 G HN 0.493 nan 8.290 nan 0.000 0.534 90 V N 0.486 120.375 119.914 -0.041 0.000 2.215 90 V HA -0.051 4.068 4.120 -0.000 0.000 0.246 90 V C 1.524 177.601 176.094 -0.028 0.000 1.047 90 V CA 2.268 64.553 62.300 -0.026 0.000 0.999 90 V CB -0.275 31.499 31.823 -0.081 0.000 0.635 90 V HN 0.648 nan 8.190 nan 0.000 0.450 91 I N 0.728 121.229 120.570 -0.116 0.000 2.531 91 I HA 0.367 4.537 4.170 -0.000 0.000 0.283 91 I C -2.846 173.130 176.117 -0.236 0.000 1.083 91 I CA -1.773 59.450 61.300 -0.129 0.000 1.071 91 I CB 2.191 40.142 38.000 -0.082 0.000 1.210 91 I HN 0.134 nan 8.210 nan 0.000 0.450 92 P HA 0.338 nan 4.420 nan 0.000 0.279 92 P C 0.085 177.262 177.300 -0.204 0.000 1.318 92 P CA -0.053 62.737 63.100 -0.517 0.000 0.819 92 P CB 0.955 32.255 31.700 -0.666 0.000 0.927 93 K N 2.685 123.017 120.400 -0.112 0.000 4.963 93 K HA -0.108 4.212 4.320 -0.000 0.000 0.398 93 K C 0.945 177.532 176.600 -0.021 0.000 0.890 93 K CA 0.902 57.165 56.287 -0.041 0.000 1.773 93 K CB -0.984 31.493 32.500 -0.039 0.000 0.541 93 K HN 0.269 nan 8.250 nan 0.000 0.417 94 K N -1.440 118.941 120.400 -0.033 0.000 8.623 94 K HA -0.310 4.010 4.320 -0.000 0.000 0.494 94 K C 0.958 177.551 176.600 -0.011 0.000 0.366 94 K CA 2.512 58.787 56.287 -0.020 0.000 1.954 94 K CB -1.530 30.965 32.500 -0.008 0.000 0.699 94 K HN 0.651 nan 8.250 nan 0.000 0.968 95 G N -0.518 108.279 108.800 -0.005 0.000 2.307 95 G HA2 0.032 3.992 3.960 -0.000 0.000 0.077 95 G HA3 0.032 3.992 3.960 -0.000 0.000 0.077 95 G C -1.297 173.605 174.900 0.003 0.000 0.867 95 G CA 0.053 45.152 45.100 -0.002 0.000 1.246 95 G HN 0.060 nan 8.290 nan 0.000 0.489 96 K N 1.157 121.557 120.400 0.002 0.000 3.101 96 K HA 0.411 4.731 4.320 -0.000 0.000 0.229 96 K C 0.679 177.280 176.600 0.001 0.000 1.232 96 K CA -0.281 56.008 56.287 0.004 0.000 1.210 96 K CB -0.281 32.219 32.500 0.002 0.000 1.284 96 K HN 0.455 nan 8.250 nan 0.000 0.448 97 R N -1.028 119.474 120.500 0.004 0.000 4.172 97 R HA -0.150 4.190 4.340 -0.000 0.000 0.206 97 R C -0.540 175.759 176.300 -0.002 0.000 0.241 97 R CA 1.256 57.356 56.100 0.000 0.000 0.778 97 R CB -1.948 28.343 30.300 -0.015 0.000 1.096 97 R HN 0.460 nan 8.270 nan 0.000 0.511 98 S N -0.119 115.576 115.700 -0.007 0.000 2.694 98 S HA 0.227 4.696 4.470 -0.000 0.000 0.232 98 S C -0.245 174.344 174.600 -0.018 0.000 1.017 98 S CA -0.177 58.013 58.200 -0.017 0.000 1.139 98 S CB 0.985 64.171 63.200 -0.024 0.000 1.247 98 S HN 0.434 nan 8.310 nan 0.000 0.452 99 E N 2.767 122.969 120.200 0.002 0.000 2.323 99 E HA 0.167 4.517 4.350 -0.000 0.000 0.313 99 E C 0.604 177.204 176.600 -0.001 0.000 1.236 99 E CA 0.093 56.497 56.400 0.007 0.000 1.333 99 E CB -0.576 29.145 29.700 0.035 0.000 1.138 99 E HN 0.306 nan 8.360 nan 0.000 0.492 100 R N 1.458 121.929 120.500 -0.048 0.000 3.977 100 R HA -0.263 4.077 4.340 -0.000 0.000 0.428 100 R C -0.666 175.552 176.300 -0.137 0.000 1.079 100 R CA 1.138 57.180 56.100 -0.096 0.000 1.269 100 R CB -2.788 27.440 30.300 -0.121 0.000 1.856 100 R HN 0.751 nan 8.270 nan 0.000 0.551 101 E N 0.180 120.312 120.200 -0.114 0.000 3.117 101 E HA -0.217 4.133 4.350 -0.000 0.000 0.156 101 E C -0.348 175.918 176.600 -0.556 0.000 1.699 101 E CA 0.939 57.167 56.400 -0.286 0.000 0.728 101 E CB -1.210 28.283 29.700 -0.345 0.000 1.091 101 E HN 0.553 nan 8.360 nan 0.000 0.369 102 H N -2.563 116.564 119.070 0.095 0.000 2.999 102 H HA -0.167 4.389 4.556 -0.000 0.000 0.262 102 H C 0.281 175.353 175.328 -0.427 0.000 1.240 102 H CA 0.818 56.832 56.048 -0.056 0.000 1.115 102 H CB -2.303 27.510 29.762 0.086 0.000 1.274 102 H HN 0.708 nan 8.280 nan 0.000 0.358 103 S N 0.163 115.602 115.700 -0.435 0.000 2.558 103 S HA 0.291 4.760 4.470 -0.000 0.000 0.288 103 S C 1.228 175.594 174.600 -0.391 0.000 1.318 103 S CA 0.648 58.654 58.200 -0.324 0.000 1.056 103 S CB 1.891 65.012 63.200 -0.131 0.000 0.853 103 S HN 0.493 nan 8.310 nan 0.000 0.505 104 K N 0.232 120.413 120.400 -0.364 0.000 3.548 104 K HA -0.080 4.239 4.320 -0.000 0.000 0.296 104 K C -1.043 175.061 176.600 -0.826 0.000 1.324 104 K CA 1.779 57.701 56.287 -0.609 0.000 0.976 104 K CB -1.517 30.523 32.500 -0.766 0.000 1.294 104 K HN 0.798 nan 8.250 nan 0.000 0.464 105 W N -1.215 120.026 121.300 -0.097 0.000 3.736 105 W HA 0.367 5.026 4.660 -0.001 0.000 0.276 105 W C -1.038 175.424 176.519 -0.095 0.000 1.268 105 W CA -1.012 56.286 57.345 -0.078 0.000 1.216 105 W CB 0.752 30.166 29.460 -0.075 0.000 1.284 105 W HN -0.294 nan 8.180 nan 0.000 0.562 106 V N 4.161 124.161 119.914 0.144 0.000 2.370 106 V HA 0.347 4.467 4.120 -0.000 0.000 0.283 106 V C -0.352 175.684 176.094 -0.096 0.000 1.023 106 V CA -0.620 61.670 62.300 -0.017 0.000 0.857 106 V CB 1.507 33.279 31.823 -0.084 0.000 0.985 106 V HN 0.328 nan 8.190 nan 0.000 0.443 107 L N 6.718 127.854 121.223 -0.145 0.000 2.296 107 L HA 0.566 4.906 4.340 -0.000 0.000 0.286 107 L C -1.245 175.479 176.870 -0.243 0.000 1.023 107 L CA 0.033 54.827 54.840 -0.077 0.000 0.812 107 L CB 1.116 43.226 42.059 0.085 0.000 1.223 107 L HN 0.567 nan 8.230 nan 0.000 0.421 108 Y N 5.795 126.138 120.300 0.072 0.000 2.712 108 Y HA 0.464 5.014 4.550 -0.000 0.000 0.328 108 Y C -2.138 173.781 175.900 0.032 0.000 0.995 108 Y CA -2.634 55.483 58.100 0.027 0.000 1.283 108 Y CB 0.505 38.939 38.460 -0.044 0.000 1.092 108 Y HN 0.561 nan 8.280 nan 0.000 0.519 109 P HA 0.074 nan 4.420 nan 0.000 0.267 109 P C -0.592 176.752 177.300 0.074 0.000 1.209 109 P CA 0.232 63.407 63.100 0.125 0.000 0.763 109 P CB 1.244 33.047 31.700 0.170 0.000 0.816 110 V N 2.726 122.651 119.914 0.018 0.000 2.971 110 V HA 0.396 4.516 4.120 -0.000 0.000 0.309 110 V C -0.339 175.742 176.094 -0.021 0.000 1.130 110 V CA -0.639 61.660 62.300 -0.002 0.000 0.964 110 V CB 2.526 34.332 31.823 -0.028 0.000 1.029 110 V HN 0.486 nan 8.190 nan 0.000 0.427 111 S N 3.460 119.156 115.700 -0.007 0.000 2.565 111 S HA 0.278 4.747 4.470 -0.000 0.000 0.274 111 S C 0.966 175.564 174.600 -0.003 0.000 1.309 111 S CA -0.144 58.052 58.200 -0.006 0.000 1.043 111 S CB 1.031 64.235 63.200 0.006 0.000 0.939 111 S HN 0.790 nan 8.310 nan 0.000 0.504 112 K N 1.821 122.215 120.400 -0.010 0.000 2.280 112 K HA -0.073 4.246 4.320 -0.000 0.000 0.202 112 K C 0.073 176.687 176.600 0.022 0.000 1.047 112 K CA 1.247 57.533 56.287 -0.000 0.000 0.942 112 K CB 0.035 32.528 32.500 -0.012 0.000 0.739 112 K HN 0.617 nan 8.250 nan 0.000 0.457 113 D N 0.318 120.731 120.400 0.021 0.000 2.369 113 D HA 0.024 4.663 4.640 -0.000 0.000 0.211 113 D C -0.316 176.005 176.300 0.034 0.000 1.077 113 D CA 0.179 54.194 54.000 0.025 0.000 0.842 113 D CB 0.354 41.164 40.800 0.015 0.000 0.947 113 D HN 0.205 nan 8.370 nan 0.000 0.509 114 E N 1.164 121.390 120.200 0.042 0.000 2.360 114 E HA 0.131 4.481 4.350 -0.000 0.000 0.269 114 E C 0.468 177.127 176.600 0.099 0.000 1.022 114 E CA 0.106 56.539 56.400 0.055 0.000 0.887 114 E CB 0.898 30.626 29.700 0.048 0.000 0.990 114 E HN 0.080 nan 8.360 nan 0.000 0.426 115 T N 0.413 115.014 114.554 0.077 0.000 2.918 115 T HA 0.599 4.948 4.350 -0.000 0.000 0.283 115 T C -0.350 174.434 174.700 0.140 0.000 1.001 115 T CA -0.777 61.361 62.100 0.064 0.000 1.041 115 T CB 0.451 69.307 68.868 -0.021 0.000 1.028 115 T HN 0.414 nan 8.240 nan 0.000 0.511 116 F N -0.620 119.275 119.950 -0.092 0.000 2.654 116 F HA 0.681 5.208 4.527 -0.000 0.000 0.308 116 F C -1.144 174.553 175.800 -0.172 0.000 1.108 116 F CA -1.343 56.585 58.000 -0.121 0.000 0.957 116 F CB 0.939 39.852 39.000 -0.146 0.000 1.309 116 F HN 0.699 nan 8.300 nan 0.000 0.446 117 D N 1.095 121.428 120.400 -0.111 0.000 2.440 117 D HA 0.317 4.956 4.640 -0.000 0.000 0.258 117 D C -0.089 176.205 176.300 -0.011 0.000 1.092 117 D CA -0.646 53.265 54.000 -0.148 0.000 1.016 117 D CB 0.681 41.539 40.800 0.098 0.000 1.141 117 D HN 0.476 nan 8.370 nan 0.000 0.552 118 F N -1.473 118.566 119.950 0.150 0.000 2.789 118 F HA 0.115 4.642 4.527 -0.000 0.000 0.300 118 F C 1.387 177.257 175.800 0.117 0.000 1.132 118 F CA -0.071 58.040 58.000 0.186 0.000 1.404 118 F CB -0.333 38.673 39.000 0.009 0.000 1.114 118 F HN 0.290 nan 8.300 nan 0.000 0.584 119 Y N 0.324 120.770 120.300 0.243 0.000 2.145 119 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 119 Y C 2.541 178.519 175.900 0.130 0.000 1.145 119 Y CA 1.744 59.939 58.100 0.158 0.000 1.148 119 Y CB -0.588 37.929 38.460 0.096 0.000 0.981 119 Y HN 0.098 nan 8.280 nan 0.000 0.507 120 E N -0.263 120.106 120.200 0.281 0.000 2.085 120 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 120 E C 2.052 178.694 176.600 0.070 0.000 0.994 120 E CA 1.305 57.789 56.400 0.140 0.000 0.801 120 E CB -0.373 29.405 29.700 0.131 0.000 0.743 120 E HN 0.449 nan 8.360 nan 0.000 0.453 121 F N 0.942 120.910 119.950 0.030 0.000 2.075 121 F HA -0.186 4.340 4.527 -0.000 0.000 0.297 121 F C 2.198 178.007 175.800 0.015 0.000 1.113 121 F CA 1.758 59.738 58.000 -0.034 0.000 1.218 121 F CB -0.381 38.677 39.000 0.096 0.000 0.984 121 F HN 0.089 nan 8.300 nan 0.000 0.472 122 A N -1.064 121.957 122.820 0.336 0.000 1.940 122 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 122 A C 2.303 179.906 177.584 0.033 0.000 1.176 122 A CA 1.941 54.093 52.037 0.191 0.000 0.631 122 A CB -1.389 17.707 19.000 0.160 0.000 0.814 122 A HN 0.473 nan 8.150 nan 0.000 0.446 123 S N -0.449 115.266 115.700 0.026 0.000 2.356 123 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 123 S C 2.040 176.590 174.600 -0.083 0.000 1.032 123 S CA 1.863 60.056 58.200 -0.011 0.000 1.005 123 S CB -0.317 62.892 63.200 0.015 0.000 0.867 123 S HN 0.608 nan 8.310 nan 0.000 0.449 124 K N 1.085 121.347 120.400 -0.230 0.000 2.103 124 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 124 K C 2.268 178.771 176.600 -0.161 0.000 1.048 124 K CA 1.471 57.520 56.287 -0.398 0.000 0.930 124 K CB -0.280 31.673 32.500 -0.913 0.000 0.716 124 K HN 0.430 nan 8.250 nan 0.000 0.444 125 N N 0.855 119.442 118.700 -0.189 0.000 2.216 125 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 125 N C 1.925 177.426 175.510 -0.015 0.000 1.017 125 N CA 0.750 53.759 53.050 -0.068 0.000 0.861 125 N CB 0.180 38.645 38.487 -0.037 0.000 0.986 125 N HN 0.007 nan 8.380 nan 0.000 0.428 126 R N 1.284 121.753 120.500 -0.051 0.000 2.081 126 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 126 R C 2.320 178.621 176.300 0.002 0.000 1.131 126 R CA 1.508 57.570 56.100 -0.062 0.000 0.960 126 R CB -0.984 29.269 30.300 -0.078 0.000 0.856 126 R HN 0.218 nan 8.270 nan 0.000 0.436 127 V N -0.588 119.340 119.914 0.023 0.000 2.427 127 V HA -0.033 4.087 4.120 -0.000 0.000 0.248 127 V C 2.029 178.108 176.094 -0.025 0.000 1.051 127 V CA 1.859 64.177 62.300 0.030 0.000 1.048 127 V CB -0.962 30.925 31.823 0.105 0.000 0.666 127 V HN 0.335 nan 8.190 nan 0.000 0.456 128 A N -0.023 122.818 122.820 0.034 0.000 1.883 128 A HA -0.311 4.008 4.320 -0.000 0.000 0.217 128 A C 2.378 179.937 177.584 -0.042 0.000 1.186 128 A CA 2.106 54.142 52.037 -0.001 0.000 0.624 128 A CB -1.391 17.659 19.000 0.084 0.000 0.822 128 A HN 0.847 nan 8.150 nan 0.000 0.444 129 H N 0.862 119.880 119.070 -0.086 0.000 2.387 129 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 129 H C 2.347 177.596 175.328 -0.131 0.000 1.099 129 H CA 2.183 58.167 56.048 -0.106 0.000 1.315 129 H CB -0.083 29.583 29.762 -0.160 0.000 1.380 129 H HN 0.591 nan 8.280 nan 0.000 0.513 130 S N -0.123 115.529 115.700 -0.080 0.000 2.474 130 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 130 S C 1.969 176.424 174.600 -0.242 0.000 0.997 130 S CA 1.360 59.483 58.200 -0.129 0.000 0.949 130 S CB -0.643 62.518 63.200 -0.064 0.000 0.766 130 S HN 0.593 nan 8.310 nan 0.000 0.517 131 T N -1.135 113.217 114.554 -0.337 0.000 3.069 131 T HA 0.323 4.673 4.350 -0.000 0.000 0.252 131 T C 0.439 174.967 174.700 -0.288 0.000 1.053 131 T CA -0.466 61.381 62.100 -0.421 0.000 0.964 131 T CB -0.527 67.905 68.868 -0.727 0.000 1.005 131 T HN 0.481 nan 8.240 nan 0.000 0.532 132 R N 0.438 120.768 120.500 -0.283 0.000 3.422 132 R HA -0.141 4.198 4.340 -0.000 0.000 0.267 132 R C -0.293 175.882 176.300 -0.208 0.000 1.074 132 R CA 0.616 56.563 56.100 -0.255 0.000 0.718 132 R CB -2.176 27.998 30.300 -0.210 0.000 1.157 132 R HN 0.510 nan 8.270 nan 0.000 0.440 133 K N 0.519 120.805 120.400 -0.190 0.000 2.270 133 K HA 0.527 4.847 4.320 -0.000 0.000 0.248 133 K C -0.233 176.306 176.600 -0.102 0.000 1.076 133 K CA -0.876 55.306 56.287 -0.175 0.000 0.957 133 K CB 0.953 33.354 32.500 -0.165 0.000 1.400 133 K HN -0.093 nan 8.250 nan 0.000 0.573 134 K N 1.928 122.281 120.400 -0.078 0.000 2.559 134 K HA 0.223 4.543 4.320 -0.000 0.000 0.249 134 K C -0.915 175.835 176.600 0.249 0.000 0.958 134 K CA -0.340 55.991 56.287 0.074 0.000 0.901 134 K CB 1.572 34.085 32.500 0.022 0.000 1.124 134 K HN 0.559 nan 8.250 nan 0.000 0.437 135 M N 4.244 123.960 119.600 0.194 0.000 2.323 135 M HA -0.104 4.376 4.480 -0.000 0.000 0.386 135 M C -1.046 175.398 176.300 0.239 0.000 1.525 135 M CA 0.512 55.939 55.300 0.213 0.000 0.914 135 M CB 0.136 32.815 32.600 0.132 0.000 2.042 135 M HN 0.388 nan 8.290 nan 0.000 0.483 136 L N 7.978 129.333 121.223 0.220 0.000 2.318 136 L HA 0.461 4.801 4.340 -0.000 0.000 0.277 136 L C -1.100 175.857 176.870 0.144 0.000 1.008 136 L CA -0.185 54.728 54.840 0.121 0.000 0.846 136 L CB 1.360 43.406 42.059 -0.022 0.000 1.220 136 L HN 0.708 nan 8.230 nan 0.000 0.423 137 M N 4.034 123.700 119.600 0.110 0.000 2.113 137 M HA 0.461 4.941 4.480 -0.000 0.000 0.352 137 M C 0.506 176.828 176.300 0.036 0.000 1.170 137 M CA -0.253 55.094 55.300 0.078 0.000 1.053 137 M CB 1.055 33.655 32.600 -0.001 0.000 1.601 137 M HN 0.689 nan 8.290 nan 0.000 0.459 138 G N 5.130 113.931 108.800 0.002 0.000 2.955 138 G HA2 0.577 4.537 3.960 -0.000 0.000 0.336 138 G HA3 0.577 4.537 3.960 -0.000 0.000 0.336 138 G C -0.238 174.506 174.900 -0.260 0.000 1.264 138 G CA -0.457 44.499 45.100 -0.241 0.000 1.096 138 G HN 0.707 nan 8.290 nan 0.000 0.486 139 I N 1.802 122.216 120.570 -0.260 0.000 2.533 139 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 139 I C 0.115 176.106 176.117 -0.211 0.000 1.109 139 I CA -0.039 61.155 61.300 -0.178 0.000 1.412 139 I CB 1.237 39.163 38.000 -0.123 0.000 1.396 139 I HN 0.026 nan 8.210 nan 0.000 0.543 140 V N 6.168 126.002 119.914 -0.134 0.000 2.459 140 V HA 0.686 4.806 4.120 -0.000 0.000 0.295 140 V C 0.114 176.169 176.094 -0.065 0.000 1.029 140 V CA -0.169 62.063 62.300 -0.113 0.000 0.874 140 V CB 1.363 33.139 31.823 -0.078 0.000 0.985 140 V HN 1.008 nan 8.190 nan 0.000 0.438 141 S N 1.599 117.263 115.700 -0.058 0.000 3.211 141 S HA 0.304 4.773 4.470 -0.000 0.000 0.320 141 S C 0.437 175.022 174.600 -0.024 0.000 1.225 141 S CA -0.352 57.830 58.200 -0.030 0.000 1.044 141 S CB 0.901 64.084 63.200 -0.029 0.000 1.410 141 S HN 0.438 nan 8.310 nan 0.000 0.640 142 D N 1.043 121.435 120.400 -0.014 0.000 2.191 142 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 142 D C 0.563 176.853 176.300 -0.016 0.000 1.003 142 D CA 1.712 55.708 54.000 -0.008 0.000 0.867 142 D CB -0.113 40.685 40.800 -0.003 0.000 0.926 142 D HN 0.395 nan 8.370 nan 0.000 0.450 143 K N -0.536 119.845 120.400 -0.033 0.000 2.313 143 K HA 0.607 4.927 4.320 -0.000 0.000 0.235 143 K C -0.917 175.627 176.600 -0.094 0.000 1.035 143 K CA -0.666 55.593 56.287 -0.047 0.000 0.868 143 K CB 1.720 34.196 32.500 -0.040 0.000 1.232 143 K HN -0.212 nan 8.250 nan 0.000 0.459 144 I N 1.729 122.218 120.570 -0.136 0.000 2.466 144 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 144 I C -0.826 175.067 176.117 -0.375 0.000 1.026 144 I CA -0.527 60.598 61.300 -0.292 0.000 1.078 144 I CB 2.040 39.831 38.000 -0.348 0.000 1.249 144 I HN 0.479 nan 8.210 nan 0.000 0.429 145 E N 5.587 125.528 120.200 -0.432 0.000 2.187 145 E HA 0.473 4.822 4.350 -0.000 0.000 0.268 145 E C -1.528 174.780 176.600 -0.486 0.000 0.896 145 E CA -0.713 55.490 56.400 -0.329 0.000 0.766 145 E CB 2.457 32.070 29.700 -0.146 0.000 1.142 145 E HN 0.282 nan 8.360 nan 0.000 0.408 146 F N 2.957 122.846 119.950 -0.101 0.000 2.388 146 F HA 0.410 4.937 4.527 -0.000 0.000 0.358 146 F C 0.250 175.984 175.800 -0.110 0.000 1.122 146 F CA -0.581 57.333 58.000 -0.144 0.000 1.056 146 F CB 0.735 39.584 39.000 -0.252 0.000 1.155 146 F HN 0.207 nan 8.300 nan 0.000 0.461 147 I N 2.945 123.557 120.570 0.070 0.000 2.362 147 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 147 I C -0.214 175.951 176.117 0.080 0.000 0.994 147 I CA -0.635 60.705 61.300 0.067 0.000 1.158 147 I CB 1.633 39.672 38.000 0.066 0.000 1.315 147 I HN 0.586 nan 8.210 nan 0.000 0.451 148 E N 6.896 127.152 120.200 0.094 0.000 2.167 148 E HA 0.366 4.716 4.350 -0.000 0.000 0.284 148 E C -1.173 175.531 176.600 0.172 0.000 1.016 148 E CA -0.586 55.906 56.400 0.153 0.000 0.817 148 E CB 1.922 31.751 29.700 0.215 0.000 1.080 148 E HN 0.489 nan 8.360 nan 0.000 0.397 149 V N 2.911 122.934 119.914 0.182 0.000 2.398 149 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 149 V C -0.836 175.378 176.094 0.200 0.000 1.026 149 V CA -0.289 62.127 62.300 0.195 0.000 0.868 149 V CB 1.645 33.582 31.823 0.191 0.000 0.982 149 V HN 0.586 nan 8.190 nan 0.000 0.443 150 S N 7.013 122.830 115.700 0.195 0.000 2.482 150 S HA 0.436 4.905 4.470 -0.000 0.000 0.303 150 S C -0.793 173.945 174.600 0.229 0.000 1.091 150 S CA -0.570 57.748 58.200 0.195 0.000 1.057 150 S CB 1.405 64.686 63.200 0.136 0.000 1.031 150 S HN 1.024 nan 8.310 nan 0.000 0.485 151 W N 6.074 127.430 121.300 0.092 0.000 2.497 151 W HA 0.240 4.899 4.660 -0.000 0.000 0.354 151 W C -0.569 175.980 176.519 0.050 0.000 1.111 151 W CA -0.518 56.867 57.345 0.067 0.000 1.510 151 W CB 0.151 29.634 29.460 0.038 0.000 1.466 151 W HN 0.420 nan 8.180 nan 0.000 0.409 152 K N 4.604 124.695 120.400 -0.514 0.000 2.202 152 K HA 0.107 4.427 4.320 -0.000 0.000 0.264 152 K C -0.340 175.656 176.600 -1.007 0.000 1.010 152 K CA -0.050 55.896 56.287 -0.568 0.000 0.940 152 K CB 1.162 33.477 32.500 -0.308 0.000 0.983 152 K HN 0.434 nan 8.250 nan 0.000 0.475 153 K N 3.128 123.169 120.400 -0.597 0.000 3.146 153 K HA 0.236 4.556 4.320 -0.000 0.000 0.168 153 K C -2.059 174.405 176.600 -0.226 0.000 1.075 153 K CA -0.885 55.120 56.287 -0.469 0.000 0.843 153 K CB 0.882 33.218 32.500 -0.274 0.000 1.002 153 K HN 0.498 nan 8.250 nan 0.000 0.597 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 62.971 63.100 -0.216 0.000 0.800 154 P CB 0.000 31.578 31.700 -0.203 0.000 0.726