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 1n2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNILLFGKTG QVGWELQRSL APVGNLIALD VHSKEFCGDF SNPKGVAETV DATA SEQUENCE RKLRPDVIVN AAAHTAVDKA ESEPELAQLL NATSVEAIAK AANETGAWVV DATA SEQUENCE HYSTDYVFPG TGDIPWQETD ATSPLNVYGK TKLAGEKALQ DNCPKHLIFR DATA SEQUENCE TSWVYAGKGN NFAKTMLRLA KERQTLSVIN DQYGAPTGAE LLADCTAHAI DATA SEQUENCE RVALNKPEVA GLYHLVAGGT TTWHDYAALV FDEARKAGIT LALTELNAVP DATA SEQUENCE TSAYPTPASR PGNSRLNTEK FQRNFDLILP QWELGVKRML TEMFTTTT 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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 1.254 119.949 118.700 -0.007 0.000 2.455 2 N HA 0.756 5.506 4.740 0.016 0.000 0.280 2 N C -1.467 174.028 175.510 -0.026 0.000 1.055 2 N CA -0.138 52.898 53.050 -0.024 0.000 0.961 2 N CB 1.185 39.659 38.487 -0.021 0.000 1.121 2 N HN 0.620 nan 8.380 nan 0.000 0.476 3 I N 1.675 122.215 120.570 -0.051 0.000 2.509 3 I HA 0.343 4.523 4.170 0.016 0.000 0.293 3 I C -0.847 175.210 176.117 -0.101 0.000 1.020 3 I CA -1.073 60.194 61.300 -0.054 0.000 1.088 3 I CB 1.923 39.892 38.000 -0.052 0.000 1.267 3 I HN 0.171 nan 8.210 nan 0.000 0.430 4 L N 7.584 128.733 121.223 -0.123 0.000 2.333 4 L HA 0.638 4.988 4.340 0.016 0.000 0.280 4 L C -1.472 175.235 176.870 -0.272 0.000 1.004 4 L CA -0.491 54.202 54.840 -0.245 0.000 0.820 4 L CB 1.615 43.490 42.059 -0.307 0.000 1.247 4 L HN 0.537 nan 8.230 nan 0.000 0.416 5 L N 5.394 126.448 121.223 -0.281 0.000 2.325 5 L HA 0.649 4.999 4.340 0.016 0.000 0.281 5 L C -1.498 175.265 176.870 -0.179 0.000 1.004 5 L CA 0.057 54.811 54.840 -0.143 0.000 0.823 5 L CB 1.153 43.179 42.059 -0.054 0.000 1.236 5 L HN 0.512 nan 8.230 nan 0.000 0.415 6 F N 3.663 123.698 119.950 0.143 0.000 2.425 6 F HA 0.610 5.147 4.527 0.016 0.000 0.331 6 F C 1.384 177.226 175.800 0.070 0.000 1.085 6 F CA 0.041 58.134 58.000 0.155 0.000 1.028 6 F CB 1.969 41.162 39.000 0.323 0.000 1.177 6 F HN 0.726 nan 8.300 nan 0.000 0.487 7 G N 1.849 110.772 108.800 0.206 0.000 2.171 7 G HA2 -0.337 3.633 3.960 0.016 0.000 0.238 7 G HA3 -0.337 3.633 3.960 0.016 0.000 0.238 7 G C 0.986 175.940 174.900 0.090 0.000 1.039 7 G CA 0.415 45.560 45.100 0.076 0.000 0.759 7 G HN 0.845 nan 8.290 nan 0.000 0.501 8 K N -0.817 119.649 120.400 0.109 0.000 2.209 8 K HA -0.095 4.235 4.320 0.016 0.000 0.204 8 K C 2.217 178.926 176.600 0.183 0.000 1.048 8 K CA 2.071 58.425 56.287 0.112 0.000 0.940 8 K CB -0.440 32.115 32.500 0.092 0.000 0.729 8 K HN 0.707 nan 8.250 nan 0.000 0.451 9 T N -2.227 112.425 114.554 0.164 0.000 3.100 9 T HA 0.170 4.530 4.350 0.016 0.000 0.253 9 T C 1.099 175.868 174.700 0.114 0.000 1.118 9 T CA -0.118 62.087 62.100 0.175 0.000 1.058 9 T CB -0.081 68.853 68.868 0.112 0.000 0.953 9 T HN 0.311 nan 8.240 nan 0.000 0.515 10 G N 0.468 109.319 108.800 0.085 0.000 2.588 10 G HA2 0.286 4.255 3.960 0.016 0.000 0.278 10 G HA3 0.286 4.255 3.960 0.016 0.000 0.278 10 G C 0.593 175.531 174.900 0.063 0.000 1.307 10 G CA -0.492 44.631 45.100 0.038 0.000 1.016 10 G HN 0.367 nan 8.290 nan 0.000 0.503 11 Q N -1.439 118.370 119.800 0.015 0.000 2.030 11 Q HA -0.136 4.214 4.340 0.016 0.000 0.204 11 Q C 2.790 178.797 176.000 0.013 0.000 0.986 11 Q CA 1.638 57.452 55.803 0.018 0.000 0.843 11 Q CB -0.317 28.409 28.738 -0.020 0.000 0.904 11 Q HN 0.324 nan 8.270 nan 0.000 0.420 12 V N 0.118 119.994 119.914 -0.064 0.000 2.407 12 V HA -0.101 4.029 4.120 0.016 0.000 0.245 12 V C 2.260 178.317 176.094 -0.063 0.000 1.041 12 V CA 1.703 63.919 62.300 -0.141 0.000 1.040 12 V CB -1.131 30.490 31.823 -0.337 0.000 0.671 12 V HN 0.512 nan 8.190 nan 0.000 0.455 13 G N -0.505 108.289 108.800 -0.010 0.000 2.469 13 G HA2 -0.327 3.643 3.960 0.016 0.000 0.219 13 G HA3 -0.327 3.643 3.960 0.016 0.000 0.219 13 G C 1.518 176.466 174.900 0.081 0.000 1.150 13 G CA 0.959 46.087 45.100 0.046 0.000 0.763 13 G HN 0.626 nan 8.290 nan 0.000 0.561 14 W N 1.302 122.578 121.300 -0.040 0.000 2.363 14 W HA -0.054 4.621 4.660 0.025 0.000 0.296 14 W C 1.985 178.482 176.519 -0.036 0.000 1.212 14 W CA 1.492 58.819 57.345 -0.030 0.000 1.260 14 W CB 0.116 29.560 29.460 -0.026 0.000 1.131 14 W HN 0.235 nan 8.180 nan 0.000 0.530 15 E N 0.783 120.978 120.200 -0.009 0.000 2.208 15 E HA -0.145 4.215 4.350 0.016 0.000 0.193 15 E C 2.261 178.774 176.600 -0.144 0.000 0.988 15 E CA 1.003 57.342 56.400 -0.103 0.000 0.828 15 E CB -0.695 28.983 29.700 -0.036 0.000 0.763 15 E HN 0.431 nan 8.360 nan 0.000 0.478 16 L N 0.763 121.923 121.223 -0.104 0.000 2.141 16 L HA -0.166 4.184 4.340 0.016 0.000 0.209 16 L C 2.532 179.321 176.870 -0.135 0.000 1.094 16 L CA 0.884 55.672 54.840 -0.086 0.000 0.763 16 L CB -0.319 41.732 42.059 -0.013 0.000 0.908 16 L HN 0.075 nan 8.230 nan 0.000 0.437 17 Q N -0.359 119.319 119.800 -0.203 0.000 2.197 17 Q HA -0.271 4.079 4.340 0.016 0.000 0.207 17 Q C 2.276 178.113 176.000 -0.272 0.000 0.984 17 Q CA 1.670 57.318 55.803 -0.259 0.000 0.869 17 Q CB -0.158 28.343 28.738 -0.396 0.000 0.906 17 Q HN 0.451 nan 8.270 nan 0.000 0.426 18 R N 0.323 120.644 120.500 -0.299 0.000 2.057 18 R HA -0.089 4.261 4.340 0.016 0.000 0.224 18 R C 2.527 178.729 176.300 -0.163 0.000 1.136 18 R CA 1.496 57.453 56.100 -0.238 0.000 0.968 18 R CB -0.236 29.922 30.300 -0.236 0.000 0.863 18 R HN 0.238 nan 8.270 nan 0.000 0.433 19 S N 0.754 116.367 115.700 -0.146 0.000 2.399 19 S HA -0.104 4.376 4.470 0.016 0.000 0.231 19 S C 1.976 176.500 174.600 -0.127 0.000 1.022 19 S CA 1.101 59.224 58.200 -0.129 0.000 0.983 19 S CB -0.357 62.773 63.200 -0.118 0.000 0.803 19 S HN 0.405 nan 8.310 nan 0.000 0.480 20 L N 0.733 121.888 121.223 -0.113 0.000 2.509 20 L HA 0.281 4.631 4.340 0.016 0.000 0.222 20 L C 2.966 179.777 176.870 -0.098 0.000 1.123 20 L CA 0.514 55.296 54.840 -0.098 0.000 0.856 20 L CB -0.635 41.379 42.059 -0.075 0.000 0.985 20 L HN 0.436 nan 8.230 nan 0.000 0.456 21 A N 1.529 124.285 122.820 -0.108 0.000 1.908 21 A HA -0.116 4.214 4.320 0.016 0.000 0.218 21 A C 0.061 177.597 177.584 -0.080 0.000 1.181 21 A CA 1.597 53.576 52.037 -0.097 0.000 0.627 21 A CB -1.600 17.336 19.000 -0.107 0.000 0.818 21 A HN 0.322 nan 8.150 nan 0.000 0.445 22 P HA 0.043 nan 4.420 nan 0.000 0.236 22 P C 1.216 178.477 177.300 -0.065 0.000 1.177 22 P CA 0.678 63.738 63.100 -0.067 0.000 0.773 22 P CB 0.050 31.711 31.700 -0.065 0.000 0.878 23 V N -0.880 118.989 119.914 -0.076 0.000 2.719 23 V HA 0.199 4.329 4.120 0.016 0.000 0.252 23 V C 1.437 177.498 176.094 -0.055 0.000 1.065 23 V CA 1.566 63.823 62.300 -0.072 0.000 1.086 23 V CB -0.726 31.043 31.823 -0.090 0.000 0.700 23 V HN 0.326 nan 8.190 nan 0.000 0.467 24 G N -1.154 107.614 108.800 -0.054 0.000 2.495 24 G HA2 0.213 4.183 3.960 0.016 0.000 0.294 24 G HA3 0.213 4.183 3.960 0.016 0.000 0.294 24 G C -1.489 173.381 174.900 -0.050 0.000 1.397 24 G CA -0.810 44.264 45.100 -0.044 0.000 0.790 24 G HN -0.043 nan 8.290 nan 0.000 0.486 25 N N 0.546 119.219 118.700 -0.045 0.000 2.416 25 N HA 0.165 4.915 4.740 0.016 0.000 0.265 25 N C -0.570 174.898 175.510 -0.069 0.000 1.195 25 N CA -0.041 52.977 53.050 -0.052 0.000 0.943 25 N CB 1.555 40.016 38.487 -0.043 0.000 1.115 25 N HN 0.373 nan 8.380 nan 0.000 0.481 26 L N 4.521 125.696 121.223 -0.080 0.000 2.276 26 L HA 0.461 4.811 4.340 0.016 0.000 0.286 26 L C -0.403 176.396 176.870 -0.120 0.000 1.061 26 L CA -0.150 54.631 54.840 -0.098 0.000 0.807 26 L CB 0.594 42.595 42.059 -0.097 0.000 1.177 26 L HN 0.390 nan 8.230 nan 0.000 0.429 27 I N 5.502 125.979 120.570 -0.154 0.000 2.382 27 I HA 0.517 4.697 4.170 0.016 0.000 0.286 27 I C -0.296 175.701 176.117 -0.199 0.000 1.002 27 I CA -0.469 60.708 61.300 -0.204 0.000 1.135 27 I CB 1.583 39.404 38.000 -0.298 0.000 1.288 27 I HN 0.769 nan 8.210 nan 0.000 0.448 28 A N 8.390 131.122 122.820 -0.146 0.000 2.273 28 A HA 0.823 5.153 4.320 0.016 0.000 0.315 28 A C -0.724 176.831 177.584 -0.048 0.000 1.256 28 A CA -0.401 51.578 52.037 -0.098 0.000 0.851 28 A CB 0.556 19.518 19.000 -0.064 0.000 1.172 28 A HN 0.675 nan 8.150 nan 0.000 0.508 29 L N 1.877 123.087 121.223 -0.021 0.000 2.333 29 L HA 0.665 5.015 4.340 0.016 0.000 0.269 29 L C -0.159 176.817 176.870 0.176 0.000 1.010 29 L CA -0.777 54.121 54.840 0.096 0.000 0.818 29 L CB 1.939 44.094 42.059 0.159 0.000 1.306 29 L HN 0.711 nan 8.230 nan 0.000 0.430 30 D N -0.890 119.618 120.400 0.180 0.000 2.867 30 D HA 0.215 4.865 4.640 0.016 0.000 0.308 30 D C 0.749 177.113 176.300 0.106 0.000 1.202 30 D CA -0.244 53.844 54.000 0.146 0.000 1.035 30 D CB 2.093 42.955 40.800 0.104 0.000 1.427 30 D HN 0.281 nan 8.370 nan 0.000 0.570 31 V N -0.160 119.734 119.914 -0.033 0.000 2.407 31 V HA -0.134 3.996 4.120 0.016 0.000 0.248 31 V C 1.701 177.680 176.094 -0.191 0.000 1.055 31 V CA 1.455 63.651 62.300 -0.174 0.000 1.049 31 V CB -0.786 30.775 31.823 -0.437 0.000 0.662 31 V HN 0.457 nan 8.190 nan 0.000 0.455 32 H N 0.096 119.221 119.070 0.092 0.000 2.553 32 H HA 0.334 4.900 4.556 0.016 0.000 0.265 32 H C 1.220 176.605 175.328 0.096 0.000 0.964 32 H CA 0.386 56.482 56.048 0.080 0.000 1.156 32 H CB 0.024 29.822 29.762 0.061 0.000 1.411 32 H HN 0.475 nan 8.280 nan 0.000 0.558 33 S N 1.792 117.612 115.700 0.200 0.000 2.998 33 S HA -0.074 4.406 4.470 0.016 0.000 0.348 33 S C 1.370 176.080 174.600 0.183 0.000 1.210 33 S CA 0.240 58.555 58.200 0.192 0.000 1.118 33 S CB 0.637 63.965 63.200 0.213 0.000 0.832 33 S HN 0.413 nan 8.310 nan 0.000 0.516 34 K N 2.914 123.410 120.400 0.160 0.000 2.076 34 K HA -0.027 4.303 4.320 0.016 0.000 0.204 34 K C 1.620 178.289 176.600 0.115 0.000 1.051 34 K CA 0.987 57.349 56.287 0.125 0.000 0.949 34 K CB 0.069 32.630 32.500 0.103 0.000 0.726 34 K HN 0.573 nan 8.250 nan 0.000 0.443 35 E N -0.950 119.344 120.200 0.157 0.000 2.479 35 E HA 0.089 4.449 4.350 0.016 0.000 0.193 35 E C -0.712 175.978 176.600 0.150 0.000 1.049 35 E CA 0.095 56.583 56.400 0.146 0.000 0.870 35 E CB 0.397 30.206 29.700 0.183 0.000 0.944 35 E HN 0.026 nan 8.360 nan 0.000 0.492 36 F N -0.534 119.459 119.950 0.072 0.000 2.628 36 F HA 0.206 4.743 4.527 0.017 0.000 0.309 36 F C -0.633 175.234 175.800 0.112 0.000 1.108 36 F CA -1.308 56.743 58.000 0.086 0.000 0.971 36 F CB 1.261 40.312 39.000 0.085 0.000 1.279 36 F HN -0.180 nan 8.300 nan 0.000 0.441 37 C N 2.572 122.018 119.300 0.243 0.000 2.619 37 C HA 0.573 5.043 4.460 0.016 0.000 0.389 37 C C 1.140 176.312 174.990 0.304 0.000 1.314 37 C CA 0.474 59.618 59.018 0.210 0.000 1.678 37 C CB -1.330 26.486 27.740 0.125 0.000 2.398 37 C HN 0.952 nan 8.230 nan 0.000 0.582 38 G N 4.520 113.485 108.800 0.276 0.000 3.993 38 G HA2 0.195 4.165 3.960 0.016 0.000 0.294 38 G HA3 0.195 4.165 3.960 0.016 0.000 0.294 38 G C -0.371 174.682 174.900 0.256 0.000 1.043 38 G CA 0.033 45.347 45.100 0.355 0.000 0.839 38 G HN 0.759 nan 8.290 nan 0.000 0.516 39 D N 0.270 120.779 120.400 0.181 0.000 2.414 39 D HA 0.278 4.928 4.640 0.016 0.000 0.232 39 D C 0.316 176.737 176.300 0.202 0.000 1.070 39 D CA -1.016 53.073 54.000 0.148 0.000 0.839 39 D CB 0.730 41.567 40.800 0.062 0.000 1.079 39 D HN -0.069 nan 8.370 nan 0.000 0.521 40 F N 1.792 121.692 119.950 -0.084 0.000 2.773 40 F HA -0.004 4.534 4.527 0.018 0.000 0.299 40 F C 2.338 178.110 175.800 -0.048 0.000 1.204 40 F CA 0.253 58.198 58.000 -0.092 0.000 1.454 40 F CB -0.305 38.651 39.000 -0.074 0.000 1.117 40 F HN 0.299 nan 8.300 nan 0.000 0.590 41 S N -0.669 115.107 115.700 0.126 0.000 2.527 41 S HA -0.049 4.431 4.470 0.016 0.000 0.222 41 S C 0.997 175.610 174.600 0.021 0.000 0.985 41 S CA 0.313 58.553 58.200 0.066 0.000 0.921 41 S CB -0.280 62.954 63.200 0.056 0.000 0.772 41 S HN 0.231 nan 8.310 nan 0.000 0.529 42 N N 1.041 119.740 118.700 -0.002 0.000 2.918 42 N HA 0.302 5.052 4.740 0.016 0.000 0.270 42 N C -2.446 173.010 175.510 -0.090 0.000 1.536 42 N CA -2.185 50.847 53.050 -0.030 0.000 0.877 42 N CB 1.045 39.527 38.487 -0.009 0.000 1.190 42 N HN -0.057 nan 8.380 nan 0.000 0.492 43 P HA -0.172 nan 4.420 nan 0.000 0.217 43 P C 0.934 178.144 177.300 -0.150 0.000 1.148 43 P CA 1.390 64.379 63.100 -0.185 0.000 0.834 43 P CB 0.487 32.106 31.700 -0.136 0.000 0.783 44 K N -1.104 119.241 120.400 -0.091 0.000 2.155 44 K HA 0.029 4.359 4.320 0.016 0.000 0.203 44 K C 2.310 178.879 176.600 -0.051 0.000 1.052 44 K CA 1.354 57.603 56.287 -0.064 0.000 0.948 44 K CB -0.766 31.709 32.500 -0.042 0.000 0.728 44 K HN 0.181 nan 8.250 nan 0.000 0.448 45 G N 1.241 110.012 108.800 -0.049 0.000 2.448 45 G HA2 -0.157 3.813 3.960 0.016 0.000 0.218 45 G HA3 -0.157 3.813 3.960 0.016 0.000 0.218 45 G C 1.565 176.462 174.900 -0.006 0.000 1.135 45 G CA 0.858 45.946 45.100 -0.020 0.000 0.784 45 G HN 0.242 nan 8.290 nan 0.000 0.543 46 V N -1.692 118.170 119.914 -0.086 0.000 2.951 46 V HA 0.357 4.487 4.120 0.016 0.000 0.255 46 V C 2.734 178.810 176.094 -0.031 0.000 1.088 46 V CA 1.343 63.572 62.300 -0.119 0.000 1.109 46 V CB -0.386 31.111 31.823 -0.543 0.000 0.724 46 V HN 0.322 nan 8.190 nan 0.000 0.471 47 A N 1.113 123.896 122.820 -0.061 0.000 1.855 47 A HA -0.183 4.147 4.320 0.016 0.000 0.215 47 A C 2.283 179.889 177.584 0.037 0.000 1.191 47 A CA 1.824 53.850 52.037 -0.018 0.000 0.613 47 A CB -0.693 18.280 19.000 -0.044 0.000 0.829 47 A HN 0.689 nan 8.150 nan 0.000 0.442 48 E N -0.006 120.210 120.200 0.028 0.000 2.033 48 E HA -0.247 4.113 4.350 0.016 0.000 0.199 48 E C 2.048 178.704 176.600 0.094 0.000 1.011 48 E CA 2.698 59.122 56.400 0.039 0.000 0.815 48 E CB -0.490 29.216 29.700 0.011 0.000 0.755 48 E HN 0.650 nan 8.360 nan 0.000 0.451 49 T N -0.400 114.244 114.554 0.150 0.000 2.649 49 T HA -0.224 4.136 4.350 0.016 0.000 0.268 49 T C 2.016 176.890 174.700 0.290 0.000 1.036 49 T CA 1.831 64.111 62.100 0.300 0.000 1.157 49 T CB -0.940 68.187 68.868 0.432 0.000 0.861 49 T HN 0.106 nan 8.240 nan 0.000 0.445 50 V N 1.505 121.564 119.914 0.241 0.000 2.759 50 V HA -0.083 4.046 4.120 0.016 0.000 0.256 50 V C 2.809 178.977 176.094 0.123 0.000 1.080 50 V CA 1.519 63.931 62.300 0.187 0.000 1.101 50 V CB -0.739 31.191 31.823 0.178 0.000 0.698 50 V HN 0.467 nan 8.190 nan 0.000 0.477 51 R N -0.197 120.367 120.500 0.106 0.000 2.080 51 R HA -0.002 4.348 4.340 0.016 0.000 0.222 51 R C 2.382 178.738 176.300 0.092 0.000 1.107 51 R CA 0.667 56.812 56.100 0.075 0.000 0.980 51 R CB -0.228 30.101 30.300 0.049 0.000 0.879 51 R HN 0.349 nan 8.270 nan 0.000 0.439 52 K N 0.746 121.221 120.400 0.126 0.000 2.211 52 K HA -0.106 4.224 4.320 0.016 0.000 0.204 52 K C 1.676 178.407 176.600 0.217 0.000 1.047 52 K CA 1.144 57.524 56.287 0.156 0.000 0.935 52 K CB 0.150 32.744 32.500 0.157 0.000 0.728 52 K HN 0.146 nan 8.250 nan 0.000 0.452 53 L N -1.037 120.308 121.223 0.204 0.000 2.500 53 L HA 0.146 4.496 4.340 0.016 0.000 0.219 53 L C 0.353 177.263 176.870 0.067 0.000 1.057 53 L CA -0.198 54.718 54.840 0.126 0.000 0.854 53 L CB 0.349 42.440 42.059 0.054 0.000 1.078 53 L HN 0.024 nan 8.230 nan 0.000 0.480 54 R N -0.897 119.644 120.500 0.067 0.000 3.532 54 R HA -0.095 4.255 4.340 0.016 0.000 0.284 54 R C -2.247 174.076 176.300 0.039 0.000 1.140 54 R CA 0.095 56.224 56.100 0.049 0.000 0.768 54 R CB -2.431 27.895 30.300 0.043 0.000 1.252 54 R HN 0.276 nan 8.270 nan 0.000 0.454 55 P HA 0.043 nan 4.420 nan 0.000 0.270 55 P C 0.528 177.860 177.300 0.053 0.000 1.223 55 P CA -0.045 63.071 63.100 0.026 0.000 0.785 55 P CB 0.519 32.225 31.700 0.010 0.000 0.923 56 D N -0.498 119.937 120.400 0.058 0.000 2.213 56 D HA 0.041 4.691 4.640 0.016 0.000 0.205 56 D C 0.293 176.686 176.300 0.155 0.000 0.961 56 D CA 1.143 55.203 54.000 0.101 0.000 0.853 56 D CB 0.352 41.202 40.800 0.085 0.000 0.967 56 D HN 0.090 nan 8.370 nan 0.000 0.496 57 V N 1.380 121.360 119.914 0.110 0.000 2.733 57 V HA 0.360 4.490 4.120 0.016 0.000 0.306 57 V C -0.475 175.670 176.094 0.086 0.000 1.084 57 V CA -0.758 61.624 62.300 0.137 0.000 0.905 57 V CB 2.747 34.620 31.823 0.082 0.000 1.010 57 V HN -0.129 nan 8.190 nan 0.000 0.424 58 I N 4.108 124.752 120.570 0.123 0.000 2.378 58 I HA 0.559 4.739 4.170 0.016 0.000 0.291 58 I C -0.680 175.521 176.117 0.139 0.000 0.992 58 I CA -0.866 60.496 61.300 0.103 0.000 1.154 58 I CB 2.036 40.133 38.000 0.162 0.000 1.315 58 I HN 0.272 nan 8.210 nan 0.000 0.448 59 V N 6.055 126.041 119.914 0.120 0.000 2.357 59 V HA 0.276 4.406 4.120 0.016 0.000 0.284 59 V C -0.068 176.195 176.094 0.282 0.000 1.018 59 V CA -0.664 61.739 62.300 0.171 0.000 0.841 59 V CB 1.500 33.409 31.823 0.143 0.000 0.991 59 V HN 0.769 nan 8.190 nan 0.000 0.437 60 N N 3.820 122.740 118.700 0.366 0.000 2.485 60 N HA 0.478 5.228 4.740 0.016 0.000 0.243 60 N C 0.301 176.088 175.510 0.462 0.000 0.987 60 N CA -0.152 53.204 53.050 0.510 0.000 0.940 60 N CB 1.592 40.455 38.487 0.627 0.000 1.122 60 N HN 0.757 nan 8.380 nan 0.000 0.509 61 A N 2.709 125.740 122.820 0.353 0.000 2.503 61 A HA 0.444 4.774 4.320 0.016 0.000 0.263 61 A C 0.348 177.973 177.584 0.068 0.000 1.258 61 A CA -0.290 51.885 52.037 0.230 0.000 0.936 61 A CB 0.190 19.263 19.000 0.122 0.000 1.070 61 A HN 0.641 nan 8.150 nan 0.000 0.522 62 A N -0.095 122.712 122.820 -0.021 0.000 2.303 62 A HA 0.890 5.220 4.320 0.016 0.000 0.317 62 A C 0.141 177.565 177.584 -0.266 0.000 1.149 62 A CA 0.220 52.082 52.037 -0.292 0.000 0.822 62 A CB 0.811 19.383 19.000 -0.712 0.000 1.131 62 A HN 1.749 nan 8.150 nan 0.000 0.493 63 A N 0.551 123.262 122.820 -0.182 0.000 2.544 63 A HA 0.553 4.883 4.320 0.016 0.000 0.291 63 A C -1.244 176.374 177.584 0.056 0.000 1.055 63 A CA -0.619 51.419 52.037 0.001 0.000 0.651 63 A CB 0.427 19.503 19.000 0.127 0.000 1.296 63 A HN 1.119 nan 8.150 nan 0.000 0.431 64 H N 1.310 120.424 119.070 0.073 0.000 2.723 64 H HA 0.462 5.029 4.556 0.018 0.000 0.294 64 H C 0.782 176.161 175.328 0.085 0.000 1.079 64 H CA 1.180 57.267 56.048 0.066 0.000 1.411 64 H CB 1.111 30.932 29.762 0.099 0.000 1.439 64 H HN 0.833 nan 8.280 nan 0.000 0.474 65 T N 1.251 115.812 114.554 0.012 0.000 3.091 65 T HA 0.384 4.743 4.350 0.016 0.000 0.277 65 T C 0.586 175.156 174.700 -0.217 0.000 0.996 65 T CA -0.108 61.924 62.100 -0.113 0.000 0.897 65 T CB 0.071 68.885 68.868 -0.089 0.000 1.109 65 T HN 0.525 nan 8.240 nan 0.000 0.534 66 A N 2.350 125.092 122.820 -0.131 0.000 2.650 66 A HA 0.642 4.972 4.320 0.016 0.000 0.320 66 A C 1.656 179.245 177.584 0.008 0.000 1.466 66 A CA -0.300 51.681 52.037 -0.093 0.000 1.099 66 A CB -0.146 18.790 19.000 -0.107 0.000 1.136 66 A HN 0.720 nan 8.150 nan 0.000 0.532 67 V N 0.562 120.404 119.914 -0.121 0.000 2.295 67 V HA -0.195 3.935 4.120 0.016 0.000 0.246 67 V C 1.548 177.680 176.094 0.063 0.000 1.049 67 V CA 2.481 64.749 62.300 -0.055 0.000 1.024 67 V CB -0.617 31.207 31.823 0.002 0.000 0.648 67 V HN 0.665 nan 8.190 nan 0.000 0.447 68 D N 0.292 120.718 120.400 0.043 0.000 2.144 68 D HA -0.164 4.486 4.640 0.016 0.000 0.199 68 D C 2.114 178.450 176.300 0.059 0.000 0.984 68 D CA 1.931 55.958 54.000 0.045 0.000 0.834 68 D CB -0.189 40.622 40.800 0.019 0.000 0.955 68 D HN 0.489 nan 8.370 nan 0.000 0.465 69 K N 1.219 121.667 120.400 0.081 0.000 2.211 69 K HA 0.032 4.362 4.320 0.016 0.000 0.203 69 K C 1.796 178.477 176.600 0.135 0.000 1.050 69 K CA 0.967 57.316 56.287 0.105 0.000 0.945 69 K CB -0.403 32.159 32.500 0.104 0.000 0.732 69 K HN -0.001 nan 8.250 nan 0.000 0.451 70 A N 1.186 124.100 122.820 0.157 0.000 1.948 70 A HA -0.184 4.146 4.320 0.016 0.000 0.220 70 A C 1.783 179.368 177.584 0.001 0.000 1.177 70 A CA 1.807 53.837 52.037 -0.012 0.000 0.636 70 A CB -0.510 18.455 19.000 -0.059 0.000 0.815 70 A HN 0.353 nan 8.150 nan 0.000 0.449 71 E N 0.526 120.748 120.200 0.038 0.000 2.209 71 E HA -0.118 4.242 4.350 0.016 0.000 0.196 71 E C 2.037 178.651 176.600 0.024 0.000 0.993 71 E CA 1.462 57.880 56.400 0.030 0.000 0.819 71 E CB -0.395 29.327 29.700 0.036 0.000 0.745 71 E HN 0.709 nan 8.360 nan 0.000 0.477 72 S N 0.467 116.185 115.700 0.032 0.000 2.524 72 S HA -0.009 4.471 4.470 0.016 0.000 0.216 72 S C 0.855 175.472 174.600 0.029 0.000 0.987 72 S CA 0.028 58.246 58.200 0.030 0.000 0.909 72 S CB 0.057 63.279 63.200 0.035 0.000 0.781 72 S HN 0.375 nan 8.310 nan 0.000 0.521 73 E N 0.111 120.326 120.200 0.025 0.000 3.832 73 E HA 0.239 4.599 4.350 0.016 0.000 0.250 73 E C -2.853 173.730 176.600 -0.029 0.000 1.215 73 E CA -1.492 54.921 56.400 0.021 0.000 1.179 73 E CB 0.760 30.500 29.700 0.068 0.000 1.270 73 E HN 0.062 nan 8.360 nan 0.000 0.405 74 P HA -0.123 nan 4.420 nan 0.000 0.222 74 P C 0.920 178.194 177.300 -0.044 0.000 1.147 74 P CA 0.860 63.931 63.100 -0.049 0.000 0.790 74 P CB 0.349 32.036 31.700 -0.021 0.000 0.780 75 E N -0.517 119.672 120.200 -0.018 0.000 2.028 75 E HA -0.155 4.205 4.350 0.016 0.000 0.191 75 E C 1.882 178.484 176.600 0.004 0.000 0.988 75 E CA 0.831 57.228 56.400 -0.004 0.000 0.799 75 E CB -0.736 28.969 29.700 0.008 0.000 0.755 75 E HN 0.122 nan 8.360 nan 0.000 0.447 76 L N 1.066 122.301 121.223 0.020 0.000 2.083 76 L HA -0.123 4.226 4.340 0.016 0.000 0.209 76 L C 2.209 179.117 176.870 0.064 0.000 1.083 76 L CA 1.883 56.765 54.840 0.070 0.000 0.752 76 L CB -0.499 41.640 42.059 0.133 0.000 0.899 76 L HN 0.041 nan 8.230 nan 0.000 0.433 77 A N -0.858 121.897 122.820 -0.109 0.000 1.908 77 A HA -0.301 4.029 4.320 0.016 0.000 0.218 77 A C 2.264 179.832 177.584 -0.027 0.000 1.181 77 A CA 1.830 53.731 52.037 -0.227 0.000 0.627 77 A CB -0.773 17.958 19.000 -0.449 0.000 0.818 77 A HN 0.603 nan 8.150 nan 0.000 0.445 78 Q N -0.625 119.160 119.800 -0.024 0.000 2.096 78 Q HA -0.166 4.184 4.340 0.016 0.000 0.204 78 Q C 1.815 177.831 176.000 0.027 0.000 0.982 78 Q CA 1.886 57.688 55.803 -0.001 0.000 0.850 78 Q CB -0.557 28.175 28.738 -0.010 0.000 0.901 78 Q HN 0.454 nan 8.270 nan 0.000 0.422 79 L N -0.602 120.644 121.223 0.039 0.000 2.012 79 L HA -0.137 4.213 4.340 0.016 0.000 0.210 79 L C 1.837 178.773 176.870 0.110 0.000 1.073 79 L CA 1.654 56.526 54.840 0.053 0.000 0.748 79 L CB -0.626 41.467 42.059 0.057 0.000 0.891 79 L HN 0.352 nan 8.230 nan 0.000 0.431 80 L N -0.856 120.469 121.223 0.169 0.000 2.162 80 L HA -0.009 4.340 4.340 0.016 0.000 0.205 80 L C 1.873 178.917 176.870 0.291 0.000 1.086 80 L CA 1.140 56.148 54.840 0.280 0.000 0.778 80 L CB -0.884 41.326 42.059 0.251 0.000 0.928 80 L HN 0.301 nan 8.230 nan 0.000 0.446 81 N N -1.341 117.472 118.700 0.190 0.000 2.299 81 N HA 0.199 4.949 4.740 0.016 0.000 0.187 81 N C 1.142 176.713 175.510 0.102 0.000 1.099 81 N CA 0.876 54.028 53.050 0.170 0.000 0.867 81 N CB 0.901 39.460 38.487 0.119 0.000 0.974 81 N HN 0.303 nan 8.380 nan 0.000 0.477 82 A N -0.758 122.097 122.820 0.059 0.000 1.703 82 A HA 0.153 4.482 4.320 0.016 0.000 0.211 82 A C 1.916 179.479 177.584 -0.035 0.000 1.773 82 A CA 0.415 52.449 52.037 -0.005 0.000 1.186 82 A CB -0.472 18.517 19.000 -0.019 0.000 1.117 82 A HN 0.064 nan 8.150 nan 0.000 0.501 83 T N 1.305 115.843 114.554 -0.025 0.000 2.635 83 T HA -0.141 4.218 4.350 0.016 0.000 0.267 83 T C 2.099 176.734 174.700 -0.108 0.000 1.040 83 T CA 2.320 64.386 62.100 -0.056 0.000 1.156 83 T CB -0.338 68.507 68.868 -0.038 0.000 0.863 83 T HN 0.406 nan 8.240 nan 0.000 0.430 84 S N 0.691 116.311 115.700 -0.134 0.000 2.423 84 S HA -0.038 4.441 4.470 0.016 0.000 0.231 84 S C 2.280 176.672 174.600 -0.347 0.000 1.014 84 S CA 0.513 58.510 58.200 -0.339 0.000 0.965 84 S CB -0.391 62.465 63.200 -0.573 0.000 0.785 84 S HN 0.275 nan 8.310 nan 0.000 0.495 85 V N 1.786 121.595 119.914 -0.175 0.000 2.407 85 V HA -0.171 3.959 4.120 0.016 0.000 0.248 85 V C 2.482 178.465 176.094 -0.185 0.000 1.055 85 V CA 1.733 63.924 62.300 -0.182 0.000 1.049 85 V CB -0.504 31.190 31.823 -0.215 0.000 0.662 85 V HN 0.520 nan 8.190 nan 0.000 0.455 86 E N 0.195 120.304 120.200 -0.153 0.000 2.072 86 E HA -0.178 4.182 4.350 0.016 0.000 0.191 86 E C 2.255 178.782 176.600 -0.122 0.000 0.985 86 E CA 1.187 57.511 56.400 -0.127 0.000 0.801 86 E CB -0.168 29.471 29.700 -0.102 0.000 0.750 86 E HN 0.563 nan 8.360 nan 0.000 0.452 87 A N 0.665 123.399 122.820 -0.144 0.000 2.015 87 A HA -0.100 4.230 4.320 0.016 0.000 0.219 87 A C 2.036 179.544 177.584 -0.127 0.000 1.163 87 A CA 0.845 52.800 52.037 -0.136 0.000 0.646 87 A CB -0.279 18.620 19.000 -0.168 0.000 0.806 87 A HN 0.306 nan 8.150 nan 0.000 0.448 88 I N -1.305 119.174 120.570 -0.153 0.000 2.731 88 I HA -0.061 4.119 4.170 0.016 0.000 0.260 88 I C 2.836 178.928 176.117 -0.042 0.000 1.138 88 I CA 0.687 61.931 61.300 -0.093 0.000 1.461 88 I CB -0.142 37.774 38.000 -0.140 0.000 1.128 88 I HN 0.341 nan 8.210 nan 0.000 0.438 89 A N 2.177 124.952 122.820 -0.076 0.000 1.845 89 A HA -0.268 4.062 4.320 0.016 0.000 0.215 89 A C 2.300 179.852 177.584 -0.052 0.000 1.195 89 A CA 2.283 54.281 52.037 -0.066 0.000 0.616 89 A CB -0.674 18.262 19.000 -0.106 0.000 0.832 89 A HN 0.488 nan 8.150 nan 0.000 0.443 90 K N -0.351 120.012 120.400 -0.061 0.000 2.103 90 K HA -0.002 4.328 4.320 0.016 0.000 0.207 90 K C 1.970 178.549 176.600 -0.034 0.000 1.048 90 K CA 1.579 57.837 56.287 -0.049 0.000 0.930 90 K CB -0.472 31.997 32.500 -0.052 0.000 0.716 90 K HN 0.283 nan 8.250 nan 0.000 0.444 91 A N 1.519 124.322 122.820 -0.027 0.000 1.929 91 A HA 0.110 4.440 4.320 0.016 0.000 0.216 91 A C 2.475 180.062 177.584 0.004 0.000 1.176 91 A CA 1.318 53.351 52.037 -0.007 0.000 0.628 91 A CB -0.672 18.330 19.000 0.003 0.000 0.816 91 A HN 0.498 nan 8.150 nan 0.000 0.444 92 A N 0.239 123.063 122.820 0.007 0.000 1.902 92 A HA -0.219 4.111 4.320 0.016 0.000 0.217 92 A C 1.991 179.567 177.584 -0.014 0.000 1.181 92 A CA 1.658 53.704 52.037 0.015 0.000 0.623 92 A CB -0.718 18.298 19.000 0.027 0.000 0.818 92 A HN 0.638 nan 8.150 nan 0.000 0.443 93 N N -0.503 118.178 118.700 -0.031 0.000 2.550 93 N HA -0.102 4.647 4.740 0.016 0.000 0.186 93 N C 1.377 176.865 175.510 -0.037 0.000 1.110 93 N CA 0.733 53.754 53.050 -0.048 0.000 0.912 93 N CB -0.019 38.437 38.487 -0.052 0.000 0.968 93 N HN 0.650 nan 8.380 nan 0.000 0.448 94 E N -0.686 119.501 120.200 -0.022 0.000 2.106 94 E HA -0.090 4.270 4.350 0.016 0.000 0.192 94 E C 1.071 177.663 176.600 -0.013 0.000 0.984 94 E CA 1.425 57.816 56.400 -0.016 0.000 0.806 94 E CB 0.163 29.858 29.700 -0.007 0.000 0.750 94 E HN 0.418 nan 8.360 nan 0.000 0.458 95 T N -2.786 111.763 114.554 -0.009 0.000 3.134 95 T HA 0.341 4.701 4.350 0.016 0.000 0.260 95 T C 1.190 175.882 174.700 -0.014 0.000 1.027 95 T CA 0.072 62.170 62.100 -0.003 0.000 0.913 95 T CB 0.835 69.711 68.868 0.014 0.000 1.046 95 T HN 0.221 nan 8.240 nan 0.000 0.553 96 G N 1.426 110.201 108.800 -0.042 0.000 2.249 96 G HA2 -0.032 3.938 3.960 0.016 0.000 0.273 96 G HA3 -0.032 3.938 3.960 0.016 0.000 0.273 96 G C 0.241 175.092 174.900 -0.081 0.000 1.036 96 G CA -0.142 44.910 45.100 -0.081 0.000 0.824 96 G HN 1.130 nan 8.290 nan 0.000 0.504 97 A N -0.961 121.834 122.820 -0.041 0.000 2.302 97 A HA 0.671 5.001 4.320 0.016 0.000 0.285 97 A C 0.202 177.788 177.584 0.004 0.000 1.105 97 A CA -0.489 51.567 52.037 0.031 0.000 0.816 97 A CB 0.595 19.636 19.000 0.068 0.000 1.067 97 A HN 0.586 nan 8.150 nan 0.000 0.489 98 W N 0.901 122.222 121.300 0.034 0.000 2.261 98 W HA 0.468 5.138 4.660 0.017 0.000 0.323 98 W C -0.356 176.192 176.519 0.049 0.000 1.243 98 W CA 0.072 57.442 57.345 0.041 0.000 1.210 98 W CB 1.189 30.671 29.460 0.037 0.000 1.149 98 W HN 0.376 nan 8.180 nan 0.000 0.562 99 V N 4.427 124.534 119.914 0.322 0.000 2.409 99 V HA 0.383 4.512 4.120 0.016 0.000 0.291 99 V C -0.337 175.887 176.094 0.216 0.000 1.020 99 V CA -1.100 61.335 62.300 0.225 0.000 0.848 99 V CB 1.169 33.078 31.823 0.142 0.000 0.990 99 V HN 0.254 nan 8.190 nan 0.000 0.430 100 V N 4.225 124.226 119.914 0.144 0.000 2.472 100 V HA 0.597 4.727 4.120 0.016 0.000 0.290 100 V C -0.624 175.456 176.094 -0.024 0.000 1.037 100 V CA -0.474 61.822 62.300 -0.006 0.000 0.908 100 V CB 1.609 33.405 31.823 -0.046 0.000 0.985 100 V HN 0.999 nan 8.190 nan 0.000 0.454 101 H N 2.948 121.806 119.070 -0.353 0.000 3.029 101 H HA 0.553 5.119 4.556 0.017 0.000 0.358 101 H C -1.769 173.311 175.328 -0.414 0.000 1.129 101 H CA -0.638 55.250 56.048 -0.266 0.000 1.230 101 H CB 1.324 31.046 29.762 -0.068 0.000 1.827 101 H HN 0.529 nan 8.280 nan 0.000 0.530 102 Y N 2.199 122.213 120.300 -0.475 0.000 2.323 102 Y HA 0.524 5.085 4.550 0.019 0.000 0.331 102 Y C 0.755 176.427 175.900 -0.380 0.000 1.092 102 Y CA -0.224 57.720 58.100 -0.261 0.000 1.150 102 Y CB 1.869 40.266 38.460 -0.105 0.000 1.200 102 Y HN 0.525 nan 8.280 nan 0.000 0.472 103 S N 0.539 116.250 115.700 0.018 0.000 2.841 103 S HA 0.723 5.203 4.470 0.016 0.000 0.318 103 S C -0.773 173.837 174.600 0.017 0.000 1.127 103 S CA -0.498 57.696 58.200 -0.010 0.000 0.883 103 S CB 1.842 65.054 63.200 0.020 0.000 1.271 103 S HN 0.677 nan 8.310 nan 0.000 0.567 104 T N -0.531 113.991 114.554 -0.053 0.000 2.896 104 T HA 0.313 4.673 4.350 0.016 0.000 0.297 104 T C 0.339 175.037 174.700 -0.003 0.000 1.108 104 T CA -0.243 61.840 62.100 -0.030 0.000 1.004 104 T CB 1.236 70.038 68.868 -0.110 0.000 1.159 104 T HN 0.735 nan 8.240 nan 0.000 0.499 105 D N 1.568 122.023 120.400 0.093 0.000 2.309 105 D HA -0.157 4.492 4.640 0.016 0.000 0.212 105 D C 0.759 177.205 176.300 0.244 0.000 0.968 105 D CA 0.925 55.032 54.000 0.180 0.000 0.882 105 D CB -0.153 40.778 40.800 0.218 0.000 0.918 105 D HN 0.581 nan 8.370 nan 0.000 0.503 106 Y N 0.841 121.165 120.300 0.039 0.000 2.797 106 Y HA -0.036 4.525 4.550 0.017 0.000 0.307 106 Y C 2.219 178.051 175.900 -0.114 0.000 1.168 106 Y CA -0.441 57.679 58.100 0.033 0.000 1.388 106 Y CB -0.813 37.743 38.460 0.161 0.000 0.985 106 Y HN 0.005 nan 8.280 nan 0.000 0.545 107 V N -1.286 118.559 119.914 -0.116 0.000 3.235 107 V HA -0.016 4.114 4.120 0.016 0.000 0.259 107 V C 0.536 176.306 176.094 -0.540 0.000 1.133 107 V CA 0.551 62.637 62.300 -0.357 0.000 1.128 107 V CB -0.259 31.273 31.823 -0.485 0.000 0.757 107 V HN 0.016 nan 8.190 nan 0.000 0.469 108 F N 0.789 120.553 119.950 -0.310 0.000 2.509 108 F HA 0.495 5.032 4.527 0.016 0.000 0.334 108 F C -1.224 174.319 175.800 -0.429 0.000 1.060 108 F CA -2.120 55.523 58.000 -0.595 0.000 0.997 108 F CB 1.053 39.238 39.000 -1.358 0.000 1.271 108 F HN -0.110 nan 8.300 nan 0.000 0.488 109 P HA 0.339 nan 4.420 nan 0.000 0.310 109 P C -0.780 176.581 177.300 0.101 0.000 1.399 109 P CA 0.071 63.156 63.100 -0.025 0.000 0.849 109 P CB 0.535 32.260 31.700 0.042 0.000 2.098 110 G N -2.117 106.828 108.800 0.243 0.000 2.760 110 G HA2 0.540 4.510 3.960 0.016 0.000 0.296 110 G HA3 0.540 4.510 3.960 0.016 0.000 0.296 110 G C -1.585 173.499 174.900 0.306 0.000 1.427 110 G CA -0.226 45.076 45.100 0.336 0.000 1.109 110 G HN 0.314 nan 8.290 nan 0.000 0.553 111 T N 1.305 116.021 114.554 0.269 0.000 3.583 111 T HA 0.445 4.805 4.350 0.016 0.000 0.274 111 T C 0.789 175.433 174.700 -0.093 0.000 0.698 111 T CA -0.103 62.039 62.100 0.071 0.000 1.262 111 T CB 0.372 69.287 68.868 0.078 0.000 1.000 111 T HN 1.252 nan 8.240 nan 0.000 0.528 112 G N 1.483 110.233 108.800 -0.083 0.000 3.168 112 G HA2 0.226 4.196 3.960 0.016 0.000 0.238 112 G HA3 0.226 4.196 3.960 0.016 0.000 0.238 112 G C 0.476 175.213 174.900 -0.271 0.000 1.256 112 G CA 0.915 45.890 45.100 -0.208 0.000 0.872 112 G HN 0.732 nan 8.290 nan 0.000 0.609 113 D N -1.698 118.501 120.400 -0.336 0.000 3.732 113 D HA -0.205 4.444 4.640 0.016 0.000 0.208 113 D C 0.665 176.778 176.300 -0.311 0.000 1.153 113 D CA 1.526 55.352 54.000 -0.291 0.000 2.311 113 D CB -0.957 39.711 40.800 -0.221 0.000 1.212 113 D HN 0.368 nan 8.370 nan 0.000 0.459 114 I N 3.365 123.700 120.570 -0.392 0.000 2.331 114 I HA 0.282 4.462 4.170 0.016 0.000 0.292 114 I C -2.098 173.623 176.117 -0.661 0.000 0.998 114 I CA -1.827 59.201 61.300 -0.454 0.000 1.267 114 I CB 0.990 38.729 38.000 -0.436 0.000 1.386 114 I HN -0.137 nan 8.210 nan 0.000 0.476 115 P HA 0.064 nan 4.420 nan 0.000 0.276 115 P C -1.032 176.033 177.300 -0.392 0.000 1.243 115 P CA -0.219 62.630 63.100 -0.418 0.000 0.768 115 P CB 0.174 31.764 31.700 -0.183 0.000 0.856 116 W N 2.319 123.480 121.300 -0.232 0.000 2.181 116 W HA 0.205 4.874 4.660 0.016 0.000 0.335 116 W C 0.872 177.381 176.519 -0.017 0.000 1.310 116 W CA -0.066 57.052 57.345 -0.378 0.000 1.226 116 W CB 0.175 29.023 29.460 -1.019 0.000 1.155 116 W HN 0.314 nan 8.180 nan 0.000 0.565 117 Q N 0.970 120.920 119.800 0.250 0.000 2.359 117 Q HA 0.129 4.479 4.340 0.016 0.000 0.275 117 Q C 0.663 176.745 176.000 0.137 0.000 1.082 117 Q CA -0.871 55.030 55.803 0.163 0.000 0.849 117 Q CB 1.837 30.616 28.738 0.067 0.000 1.377 117 Q HN 0.432 nan 8.270 nan 0.000 0.452 118 E N -0.338 119.723 120.200 -0.232 0.000 2.268 118 E HA -0.126 4.234 4.350 0.016 0.000 0.195 118 E C 1.314 177.952 176.600 0.063 0.000 0.995 118 E CA 1.550 57.852 56.400 -0.163 0.000 0.836 118 E CB 0.106 29.652 29.700 -0.256 0.000 0.763 118 E HN 0.671 nan 8.360 nan 0.000 0.491 119 T N -1.389 113.204 114.554 0.065 0.000 3.169 119 T HA 0.066 4.426 4.350 0.016 0.000 0.250 119 T C 0.176 174.963 174.700 0.144 0.000 1.111 119 T CA -0.330 61.820 62.100 0.083 0.000 1.010 119 T CB 0.024 68.921 68.868 0.049 0.000 0.984 119 T HN -0.190 nan 8.240 nan 0.000 0.537 120 D N 2.084 122.633 120.400 0.248 0.000 2.329 120 D HA 0.589 5.239 4.640 0.016 0.000 0.246 120 D C 0.211 176.719 176.300 0.348 0.000 1.111 120 D CA -0.368 53.820 54.000 0.313 0.000 0.941 120 D CB 1.142 42.168 40.800 0.376 0.000 1.169 120 D HN 0.413 nan 8.370 nan 0.000 0.441 121 A N 0.813 123.796 122.820 0.272 0.000 2.407 121 A HA 0.497 4.826 4.320 0.016 0.000 0.248 121 A C 0.385 178.078 177.584 0.181 0.000 1.082 121 A CA -0.366 51.778 52.037 0.179 0.000 0.785 121 A CB 0.050 19.125 19.000 0.126 0.000 1.020 121 A HN 0.546 nan 8.150 nan 0.000 0.489 122 T N -0.883 113.678 114.554 0.012 0.000 2.824 122 T HA 0.654 5.014 4.350 0.016 0.000 0.280 122 T C -0.255 174.387 174.700 -0.098 0.000 0.995 122 T CA -0.465 61.544 62.100 -0.152 0.000 1.009 122 T CB 1.421 70.118 68.868 -0.284 0.000 0.955 122 T HN 0.757 nan 8.240 nan 0.000 0.452 123 S N 3.472 119.103 115.700 -0.115 0.000 2.423 123 S HA 0.464 4.943 4.470 0.016 0.000 0.213 123 S C -2.965 171.583 174.600 -0.087 0.000 1.131 123 S CA -1.009 57.149 58.200 -0.071 0.000 1.155 123 S CB 0.473 63.660 63.200 -0.022 0.000 1.202 123 S HN 0.597 nan 8.310 nan 0.000 0.441 124 P HA 0.156 nan 4.420 nan 0.000 0.267 124 P C 0.714 177.991 177.300 -0.038 0.000 1.209 124 P CA -0.281 62.773 63.100 -0.076 0.000 0.763 124 P CB 0.517 32.175 31.700 -0.070 0.000 0.816 125 L N 1.751 122.952 121.223 -0.036 0.000 2.418 125 L HA -0.005 4.345 4.340 0.016 0.000 0.218 125 L C 0.757 177.620 176.870 -0.013 0.000 1.125 125 L CA 1.155 55.977 54.840 -0.030 0.000 0.835 125 L CB -0.383 41.643 42.059 -0.055 0.000 0.953 125 L HN 0.575 nan 8.230 nan 0.000 0.454 126 N N -3.656 115.054 118.700 0.017 0.000 3.157 126 N HA 0.184 4.934 4.740 0.016 0.000 0.291 126 N C 0.330 175.891 175.510 0.085 0.000 1.515 126 N CA -0.734 52.349 53.050 0.056 0.000 0.807 126 N CB 0.833 39.369 38.487 0.081 0.000 1.672 126 N HN -0.352 nan 8.380 nan 0.000 0.592 127 V N -0.602 119.371 119.914 0.098 0.000 2.270 127 V HA -0.206 3.924 4.120 0.016 0.000 0.245 127 V C 1.879 178.050 176.094 0.128 0.000 1.043 127 V CA 1.771 64.118 62.300 0.078 0.000 1.014 127 V CB -1.135 30.716 31.823 0.046 0.000 0.645 127 V HN 0.672 nan 8.190 nan 0.000 0.447 128 Y N 2.205 122.540 120.300 0.059 0.000 2.062 128 Y HA -0.304 4.257 4.550 0.017 0.000 0.276 128 Y C 2.346 178.298 175.900 0.086 0.000 1.189 128 Y CA 1.862 60.011 58.100 0.081 0.000 1.130 128 Y CB -1.131 37.434 38.460 0.174 0.000 0.959 128 Y HN 0.194 nan 8.280 nan 0.000 0.499 129 G N -0.456 108.389 108.800 0.075 0.000 2.440 129 G HA2 -0.367 3.603 3.960 0.016 0.000 0.218 129 G HA3 -0.367 3.603 3.960 0.016 0.000 0.218 129 G C 1.741 176.578 174.900 -0.105 0.000 1.154 129 G CA 1.147 46.204 45.100 -0.072 0.000 0.767 129 G HN 0.477 nan 8.290 nan 0.000 0.552 130 K N 0.460 120.834 120.400 -0.043 0.000 2.002 130 K HA -0.122 4.208 4.320 0.016 0.000 0.209 130 K C 2.765 179.330 176.600 -0.058 0.000 1.048 130 K CA 2.132 58.390 56.287 -0.048 0.000 0.930 130 K CB -0.525 31.962 32.500 -0.022 0.000 0.714 130 K HN 0.375 nan 8.250 nan 0.000 0.438 131 T N -0.790 113.737 114.554 -0.046 0.000 2.915 131 T HA -0.037 4.322 4.350 0.016 0.000 0.269 131 T C 1.621 176.291 174.700 -0.050 0.000 1.071 131 T CA 0.824 62.902 62.100 -0.037 0.000 1.132 131 T CB -0.102 68.757 68.868 -0.015 0.000 0.878 131 T HN 0.122 nan 8.240 nan 0.000 0.479 132 K N 0.483 120.815 120.400 -0.114 0.000 2.228 132 K HA 0.210 4.540 4.320 0.016 0.000 0.202 132 K C 2.128 178.679 176.600 -0.081 0.000 1.051 132 K CA 0.358 56.575 56.287 -0.117 0.000 0.960 132 K CB -0.487 31.823 32.500 -0.318 0.000 0.743 132 K HN 0.300 nan 8.250 nan 0.000 0.458 133 L N 1.399 122.558 121.223 -0.106 0.000 2.027 133 L HA -0.024 4.326 4.340 0.016 0.000 0.206 133 L C 2.214 179.039 176.870 -0.075 0.000 1.074 133 L CA 1.686 56.466 54.840 -0.100 0.000 0.745 133 L CB -0.810 41.180 42.059 -0.114 0.000 0.898 133 L HN 0.107 nan 8.230 nan 0.000 0.433 134 A N -0.593 122.188 122.820 -0.064 0.000 1.978 134 A HA -0.113 4.216 4.320 0.016 0.000 0.220 134 A C 2.306 179.852 177.584 -0.064 0.000 1.170 134 A CA 1.626 53.629 52.037 -0.058 0.000 0.636 134 A CB -1.521 17.451 19.000 -0.046 0.000 0.810 134 A HN 0.540 nan 8.150 nan 0.000 0.448 135 G N 0.408 109.178 108.800 -0.050 0.000 2.404 135 G HA2 -0.234 3.736 3.960 0.016 0.000 0.215 135 G HA3 -0.234 3.736 3.960 0.016 0.000 0.215 135 G C 1.457 176.287 174.900 -0.116 0.000 1.174 135 G CA 1.078 46.139 45.100 -0.065 0.000 0.780 135 G HN 0.808 nan 8.290 nan 0.000 0.537 136 E N 0.261 120.425 120.200 -0.060 0.000 2.208 136 E HA -0.009 4.351 4.350 0.016 0.000 0.193 136 E C 2.155 178.674 176.600 -0.135 0.000 0.988 136 E CA 0.725 57.078 56.400 -0.077 0.000 0.828 136 E CB -0.188 29.511 29.700 -0.001 0.000 0.763 136 E HN 0.309 nan 8.360 nan 0.000 0.478 137 K N 0.574 120.909 120.400 -0.108 0.000 2.062 137 K HA -0.005 4.325 4.320 0.016 0.000 0.205 137 K C 2.271 178.798 176.600 -0.122 0.000 1.051 137 K CA 1.017 57.242 56.287 -0.103 0.000 0.941 137 K CB -0.096 32.358 32.500 -0.078 0.000 0.719 137 K HN 0.204 nan 8.250 nan 0.000 0.440 138 A N 1.358 124.104 122.820 -0.123 0.000 1.930 138 A HA -0.145 4.185 4.320 0.016 0.000 0.217 138 A C 2.039 179.524 177.584 -0.164 0.000 1.175 138 A CA 1.032 52.993 52.037 -0.125 0.000 0.627 138 A CB -0.397 18.533 19.000 -0.117 0.000 0.815 138 A HN 0.194 nan 8.150 nan 0.000 0.443 139 L N -0.133 120.958 121.223 -0.221 0.000 2.027 139 L HA -0.151 4.199 4.340 0.016 0.000 0.206 139 L C 2.434 179.084 176.870 -0.366 0.000 1.074 139 L CA 2.243 56.914 54.840 -0.282 0.000 0.745 139 L CB -1.025 40.833 42.059 -0.334 0.000 0.898 139 L HN 0.501 nan 8.230 nan 0.000 0.433 140 Q N -0.550 118.997 119.800 -0.421 0.000 2.112 140 Q HA -0.238 4.112 4.340 0.016 0.000 0.206 140 Q C 1.425 177.337 176.000 -0.146 0.000 0.987 140 Q CA 2.007 57.587 55.803 -0.372 0.000 0.858 140 Q CB -0.153 28.464 28.738 -0.200 0.000 0.905 140 Q HN 0.575 nan 8.270 nan 0.000 0.420 141 D N -0.953 119.376 120.400 -0.119 0.000 2.348 141 D HA -0.020 4.630 4.640 0.016 0.000 0.211 141 D C 0.574 176.835 176.300 -0.065 0.000 0.998 141 D CA 0.598 54.556 54.000 -0.070 0.000 0.873 141 D CB 0.061 40.822 40.800 -0.064 0.000 0.925 141 D HN 0.199 nan 8.370 nan 0.000 0.524 142 N N -0.873 117.777 118.700 -0.083 0.000 2.181 142 N HA 0.090 4.840 4.740 0.016 0.000 0.207 142 N C -0.633 174.841 175.510 -0.059 0.000 1.182 142 N CA 0.007 53.016 53.050 -0.068 0.000 0.893 142 N CB 1.336 39.777 38.487 -0.077 0.000 1.032 142 N HN -0.016 nan 8.380 nan 0.000 0.513 143 C N 1.093 120.361 119.300 -0.052 0.000 3.220 143 C HA 0.375 4.845 4.460 0.016 0.000 0.352 143 C C -1.988 173.037 174.990 0.059 0.000 1.031 143 C CA -1.334 57.666 59.018 -0.030 0.000 1.338 143 C CB 0.571 28.288 27.740 -0.038 0.000 1.763 143 C HN 0.153 nan 8.230 nan 0.000 0.548 144 P HA -0.047 nan 4.420 nan 0.000 0.222 144 P C 0.047 177.243 177.300 -0.173 0.000 1.147 144 P CA 1.242 64.352 63.100 0.017 0.000 0.790 144 P CB 0.023 31.681 31.700 -0.070 0.000 0.780 145 K N 1.307 121.487 120.400 -0.368 0.000 2.180 145 K HA 0.108 4.438 4.320 0.016 0.000 0.250 145 K C 0.432 176.809 176.600 -0.372 0.000 1.135 145 K CA -0.251 55.460 56.287 -0.960 0.000 1.037 145 K CB -0.360 31.146 32.500 -1.655 0.000 1.624 145 K HN 0.411 nan 8.250 nan 0.000 0.382 146 H N 0.737 119.799 119.070 -0.014 0.000 2.894 146 H HA 0.541 5.107 4.556 0.016 0.000 0.368 146 H C -1.106 174.422 175.328 0.334 0.000 1.181 146 H CA -1.250 54.922 56.048 0.207 0.000 1.146 146 H CB 1.517 31.313 29.762 0.056 0.000 1.839 146 H HN 0.135 nan 8.280 nan 0.000 0.557 147 L N 2.816 124.212 121.223 0.287 0.000 2.491 147 L HA 0.411 4.761 4.340 0.016 0.000 0.267 147 L C -0.818 175.898 176.870 -0.257 0.000 0.971 147 L CA -0.471 54.363 54.840 -0.010 0.000 0.857 147 L CB 1.816 43.734 42.059 -0.234 0.000 1.226 147 L HN 0.493 nan 8.230 nan 0.000 0.408 148 I N 3.056 123.565 120.570 -0.102 0.000 2.378 148 I HA 0.382 4.562 4.170 0.016 0.000 0.291 148 I C -0.800 175.266 176.117 -0.085 0.000 0.992 148 I CA -0.217 61.034 61.300 -0.083 0.000 1.154 148 I CB 1.496 39.571 38.000 0.125 0.000 1.315 148 I HN 0.383 nan 8.210 nan 0.000 0.448 149 F N 5.508 125.522 119.950 0.107 0.000 2.347 149 F HA 0.466 5.003 4.527 0.017 0.000 0.366 149 F C 0.552 176.450 175.800 0.163 0.000 1.107 149 F CA -0.926 57.165 58.000 0.151 0.000 1.058 149 F CB 0.929 39.971 39.000 0.070 0.000 1.236 149 F HN 0.278 nan 8.300 nan 0.000 0.456 150 R N 2.232 122.963 120.500 0.386 0.000 2.267 150 R HA 0.385 4.735 4.340 0.016 0.000 0.319 150 R C 0.068 176.466 176.300 0.163 0.000 1.067 150 R CA -0.048 56.194 56.100 0.236 0.000 0.936 150 R CB 1.672 32.110 30.300 0.229 0.000 1.006 150 R HN 0.579 nan 8.270 nan 0.000 0.452 151 T N 0.143 114.765 114.554 0.114 0.000 2.693 151 T HA 0.546 4.906 4.350 0.016 0.000 0.278 151 T C -1.289 173.439 174.700 0.048 0.000 0.994 151 T CA -0.525 61.614 62.100 0.066 0.000 1.033 151 T CB 1.695 70.606 68.868 0.071 0.000 1.342 151 T HN 0.549 nan 8.240 nan 0.000 0.538 152 S N -0.352 115.374 115.700 0.045 0.000 2.542 152 S HA 0.449 4.929 4.470 0.016 0.000 0.276 152 S C -1.948 172.794 174.600 0.237 0.000 1.148 152 S CA -0.323 57.931 58.200 0.089 0.000 0.886 152 S CB 0.403 63.556 63.200 -0.080 0.000 1.109 152 S HN 0.901 nan 8.310 nan 0.000 0.458 153 W N 1.638 122.983 121.300 0.075 0.000 6.111 153 W HA -0.139 4.531 4.660 0.017 0.000 0.409 153 W C -0.174 176.445 176.519 0.168 0.000 1.586 153 W CA 0.063 57.493 57.345 0.141 0.000 1.027 153 W CB -2.521 26.917 29.460 -0.037 0.000 2.784 153 W HN 0.624 nan 8.180 nan 0.000 1.485 154 V N 2.045 122.132 119.914 0.287 0.000 2.530 154 V HA 0.382 4.512 4.120 0.016 0.000 0.282 154 V C 0.389 176.587 176.094 0.173 0.000 1.048 154 V CA -0.207 62.165 62.300 0.121 0.000 0.997 154 V CB 0.373 32.194 31.823 -0.004 0.000 0.987 154 V HN 0.092 nan 8.190 nan 0.000 0.477 155 Y N 2.877 123.262 120.300 0.141 0.000 2.545 155 Y HA 0.944 5.501 4.550 0.013 0.000 0.348 155 Y C -0.322 175.632 175.900 0.090 0.000 1.002 155 Y CA -1.215 56.970 58.100 0.141 0.000 1.039 155 Y CB 1.737 40.336 38.460 0.233 0.000 1.271 155 Y HN 0.725 nan 8.280 nan 0.000 0.467 156 A N 0.668 123.583 122.820 0.158 0.000 2.532 156 A HA 0.670 5.000 4.320 0.016 0.000 0.290 156 A C 0.654 178.347 177.584 0.183 0.000 1.143 156 A CA -0.543 51.560 52.037 0.110 0.000 0.728 156 A CB 1.053 20.079 19.000 0.043 0.000 1.317 156 A HN 1.373 nan 8.150 nan 0.000 0.414 157 G N -0.640 108.241 108.800 0.135 0.000 2.683 157 G HA2 0.130 4.100 3.960 0.016 0.000 0.213 157 G HA3 0.130 4.100 3.960 0.016 0.000 0.213 157 G C 0.627 175.537 174.900 0.017 0.000 1.142 157 G CA 0.460 45.610 45.100 0.084 0.000 0.793 157 G HN 0.625 nan 8.290 nan 0.000 0.534 158 K N 0.807 121.198 120.400 -0.015 0.000 2.234 158 K HA 0.512 4.842 4.320 0.016 0.000 0.277 158 K C 0.402 176.935 176.600 -0.111 0.000 1.038 158 K CA 0.385 56.599 56.287 -0.122 0.000 0.888 158 K CB 0.543 32.866 32.500 -0.295 0.000 1.091 158 K HN 0.310 nan 8.250 nan 0.000 0.467 159 G N 2.672 111.407 108.800 -0.108 0.000 2.712 159 G HA2 -0.259 3.711 3.960 0.016 0.000 0.683 159 G HA3 -0.259 3.711 3.960 0.016 0.000 0.683 159 G C -0.893 173.984 174.900 -0.039 0.000 1.320 159 G CA -0.692 44.358 45.100 -0.083 0.000 0.847 159 G HN 0.785 nan 8.290 nan 0.000 0.553 160 N N 0.400 119.079 118.700 -0.035 0.000 2.482 160 N HA 0.532 5.282 4.740 0.016 0.000 0.260 160 N C 0.361 175.879 175.510 0.012 0.000 1.236 160 N CA 0.716 53.753 53.050 -0.022 0.000 0.938 160 N CB 0.460 38.925 38.487 -0.035 0.000 1.128 160 N HN 1.143 nan 8.380 nan 0.000 0.448 161 N N 0.778 119.492 118.700 0.023 0.000 3.020 161 N HA 0.134 4.884 4.740 0.016 0.000 0.248 161 N C -0.300 175.241 175.510 0.052 0.000 1.480 161 N CA -0.802 52.301 53.050 0.088 0.000 0.874 161 N CB -0.056 38.532 38.487 0.168 0.000 1.433 161 N HN 0.362 nan 8.380 nan 0.000 0.530 162 F N 0.786 120.696 119.950 -0.067 0.000 2.126 162 F HA 0.039 4.578 4.527 0.020 0.000 0.299 162 F C 2.145 177.803 175.800 -0.237 0.000 1.096 162 F CA 2.319 60.200 58.000 -0.197 0.000 1.255 162 F CB -0.610 38.237 39.000 -0.254 0.000 0.997 162 F HN 0.704 nan 8.300 nan 0.000 0.479 163 A N 0.443 123.121 122.820 -0.236 0.000 1.865 163 A HA -0.247 4.082 4.320 0.016 0.000 0.217 163 A C 2.297 179.731 177.584 -0.250 0.000 1.191 163 A CA 2.168 54.025 52.037 -0.300 0.000 0.623 163 A CB -0.795 18.138 19.000 -0.111 0.000 0.826 163 A HN 0.479 nan 8.150 nan 0.000 0.444 164 K N -0.789 119.527 120.400 -0.141 0.000 2.025 164 K HA -0.120 4.210 4.320 0.016 0.000 0.207 164 K C 2.341 178.865 176.600 -0.126 0.000 1.049 164 K CA 1.867 58.100 56.287 -0.088 0.000 0.933 164 K CB -0.502 31.970 32.500 -0.047 0.000 0.714 164 K HN 0.753 nan 8.250 nan 0.000 0.438 165 T N 0.127 114.575 114.554 -0.176 0.000 2.720 165 T HA -0.161 4.199 4.350 0.016 0.000 0.268 165 T C 1.943 176.513 174.700 -0.217 0.000 1.037 165 T CA 1.090 63.083 62.100 -0.178 0.000 1.144 165 T CB -0.141 68.612 68.868 -0.191 0.000 0.864 165 T HN -0.037 nan 8.240 nan 0.000 0.444 166 M N 0.980 120.354 119.600 -0.378 0.000 2.159 166 M HA 0.155 4.645 4.480 0.016 0.000 0.263 166 M C 2.399 178.687 176.300 -0.020 0.000 1.063 166 M CA 1.094 56.209 55.300 -0.308 0.000 1.110 166 M CB -1.289 30.904 32.600 -0.679 0.000 1.374 166 M HN 0.323 nan 8.290 nan 0.000 0.411 167 L N -1.074 120.133 121.223 -0.027 0.000 2.056 167 L HA -0.190 4.160 4.340 0.016 0.000 0.207 167 L C 2.666 179.551 176.870 0.024 0.000 1.078 167 L CA 0.970 55.857 54.840 0.079 0.000 0.749 167 L CB -0.509 41.606 42.059 0.093 0.000 0.901 167 L HN 0.272 nan 8.230 nan 0.000 0.433 168 R N -0.029 120.460 120.500 -0.019 0.000 2.103 168 R HA -0.186 4.164 4.340 0.016 0.000 0.242 168 R C 2.283 178.559 176.300 -0.041 0.000 1.142 168 R CA 1.414 57.495 56.100 -0.032 0.000 0.960 168 R CB -0.416 29.855 30.300 -0.048 0.000 0.858 168 R HN 0.312 nan 8.270 nan 0.000 0.439 169 L N -0.280 120.915 121.223 -0.046 0.000 1.994 169 L HA -0.147 4.203 4.340 0.016 0.000 0.208 169 L C 2.594 179.425 176.870 -0.064 0.000 1.071 169 L CA 1.341 56.149 54.840 -0.054 0.000 0.745 169 L CB -0.550 41.477 42.059 -0.053 0.000 0.892 169 L HN 0.236 nan 8.230 nan 0.000 0.431 170 A N -0.542 122.246 122.820 -0.054 0.000 2.125 170 A HA -0.188 4.141 4.320 0.016 0.000 0.219 170 A C 2.281 179.794 177.584 -0.119 0.000 1.156 170 A CA 1.483 53.428 52.037 -0.154 0.000 0.671 170 A CB -0.315 18.544 19.000 -0.236 0.000 0.794 170 A HN 0.353 nan 8.150 nan 0.000 0.459 171 K N -0.889 119.470 120.400 -0.069 0.000 2.098 171 K HA -0.054 4.275 4.320 0.016 0.000 0.203 171 K C 2.016 178.580 176.600 -0.061 0.000 1.051 171 K CA 1.210 57.460 56.287 -0.061 0.000 0.957 171 K CB -0.002 32.473 32.500 -0.041 0.000 0.738 171 K HN 0.697 nan 8.250 nan 0.000 0.447 172 E N 0.840 121.006 120.200 -0.058 0.000 2.385 172 E HA -0.017 4.343 4.350 0.016 0.000 0.194 172 E C 0.206 176.771 176.600 -0.058 0.000 1.013 172 E CA 0.118 56.487 56.400 -0.053 0.000 0.866 172 E CB 0.545 30.216 29.700 -0.048 0.000 0.832 172 E HN 0.063 nan 8.360 nan 0.000 0.500 173 R N -0.112 120.346 120.500 -0.071 0.000 2.892 173 R HA 0.289 4.639 4.340 0.016 0.000 0.265 173 R C 0.830 177.078 176.300 -0.087 0.000 1.025 173 R CA -0.547 55.510 56.100 -0.072 0.000 0.982 173 R CB 1.393 31.651 30.300 -0.070 0.000 1.185 173 R HN 0.060 nan 8.270 nan 0.000 0.484 174 Q N -0.176 119.581 119.800 -0.072 0.000 2.390 174 Q HA 0.047 4.397 4.340 0.016 0.000 0.216 174 Q C 0.515 176.471 176.000 -0.073 0.000 0.916 174 Q CA 0.926 56.685 55.803 -0.072 0.000 0.911 174 Q CB 0.787 29.494 28.738 -0.050 0.000 1.035 174 Q HN 0.697 nan 8.270 nan 0.000 0.541 175 T N -1.355 113.166 114.554 -0.055 0.000 2.887 175 T HA 0.730 5.090 4.350 0.016 0.000 0.288 175 T C -0.585 174.095 174.700 -0.033 0.000 1.021 175 T CA -0.684 61.393 62.100 -0.039 0.000 1.000 175 T CB 1.635 70.495 68.868 -0.013 0.000 1.034 175 T HN 0.014 nan 8.240 nan 0.000 0.467 176 L N 2.060 123.276 121.223 -0.011 0.000 2.434 176 L HA 0.682 5.032 4.340 0.016 0.000 0.260 176 L C -0.428 176.485 176.870 0.072 0.000 0.983 176 L CA -1.021 53.828 54.840 0.015 0.000 0.820 176 L CB 2.712 44.778 42.059 0.011 0.000 1.361 176 L HN 1.033 nan 8.230 nan 0.000 0.410 177 S N 1.661 117.402 115.700 0.070 0.000 2.473 177 S HA 0.813 5.293 4.470 0.016 0.000 0.307 177 S C -0.991 173.680 174.600 0.118 0.000 1.094 177 S CA -0.731 57.532 58.200 0.106 0.000 1.070 177 S CB 2.084 65.350 63.200 0.109 0.000 1.019 177 S HN 0.404 nan 8.310 nan 0.000 0.480 178 V N 4.394 124.412 119.914 0.173 0.000 2.891 178 V HA 0.438 4.568 4.120 0.016 0.000 0.304 178 V C -0.776 175.437 176.094 0.199 0.000 1.171 178 V CA -1.157 61.258 62.300 0.193 0.000 0.943 178 V CB 1.740 33.730 31.823 0.280 0.000 1.037 178 V HN 1.069 nan 8.190 nan 0.000 0.427 179 I N 5.166 125.830 120.570 0.158 0.000 2.906 179 I HA 0.022 4.202 4.170 0.016 0.000 0.302 179 I C 0.937 177.164 176.117 0.184 0.000 1.220 179 I CA 0.772 62.166 61.300 0.156 0.000 1.441 179 I CB 0.224 38.316 38.000 0.153 0.000 1.336 179 I HN 0.720 nan 8.210 nan 0.000 0.565 180 N N 4.007 122.758 118.700 0.086 0.000 2.241 180 N HA 0.018 4.768 4.740 0.016 0.000 0.238 180 N C 0.015 175.473 175.510 -0.087 0.000 1.244 180 N CA -0.128 52.927 53.050 0.008 0.000 0.880 180 N CB 0.261 38.701 38.487 -0.077 0.000 1.179 180 N HN 0.664 nan 8.380 nan 0.000 0.513 181 D N -1.543 118.839 120.400 -0.030 0.000 2.563 181 D HA 0.119 4.769 4.640 0.016 0.000 0.237 181 D C -0.314 176.036 176.300 0.084 0.000 1.282 181 D CA -0.024 53.993 54.000 0.028 0.000 0.816 181 D CB -0.257 40.636 40.800 0.156 0.000 1.066 181 D HN 0.111 nan 8.370 nan 0.000 0.501 182 Q N 0.241 120.044 119.800 0.006 0.000 2.322 182 Q HA 0.435 4.784 4.340 0.016 0.000 0.265 182 Q C -1.367 174.654 176.000 0.035 0.000 0.985 182 Q CA -0.714 55.230 55.803 0.235 0.000 0.849 182 Q CB 1.855 30.888 28.738 0.490 0.000 1.274 182 Q HN 0.149 nan 8.270 nan 0.000 0.449 183 Y N 0.479 120.863 120.300 0.140 0.000 2.341 183 Y HA 0.751 5.312 4.550 0.018 0.000 0.338 183 Y C 0.623 176.190 175.900 -0.554 0.000 0.965 183 Y CA -0.447 57.584 58.100 -0.115 0.000 1.108 183 Y CB 2.200 40.600 38.460 -0.100 0.000 1.180 183 Y HN 0.744 nan 8.280 nan 0.000 0.458 184 G N 0.544 108.691 108.800 -1.088 0.000 2.561 184 G HA2 0.654 4.623 3.960 0.016 0.000 0.310 184 G HA3 0.654 4.623 3.960 0.016 0.000 0.310 184 G C -1.969 172.180 174.900 -1.250 0.000 1.292 184 G CA -0.555 43.626 45.100 -1.530 0.000 0.811 184 G HN 0.694 nan 8.290 nan 0.000 0.482 185 A N 0.759 122.983 122.820 -0.992 0.000 2.323 185 A HA 0.807 5.137 4.320 0.016 0.000 0.305 185 A C -2.802 174.594 177.584 -0.313 0.000 1.275 185 A CA -1.447 50.230 52.037 -0.601 0.000 0.804 185 A CB 1.293 20.114 19.000 -0.297 0.000 1.152 185 A HN 0.296 nan 8.150 nan 0.000 0.487 186 P HA 0.157 nan 4.420 nan 0.000 0.263 186 P C -0.255 177.243 177.300 0.329 0.000 1.195 186 P CA 0.767 63.947 63.100 0.134 0.000 0.762 186 P CB 0.625 32.161 31.700 -0.273 0.000 0.799 187 T N 2.955 117.686 114.554 0.295 0.000 2.786 187 T HA 0.481 4.840 4.350 0.016 0.000 0.283 187 T C 0.565 175.097 174.700 -0.279 0.000 0.992 187 T CA -0.508 61.638 62.100 0.078 0.000 0.954 187 T CB 1.172 70.041 68.868 0.001 0.000 0.934 187 T HN 0.375 nan 8.240 nan 0.000 0.440 188 G N 1.297 109.838 108.800 -0.433 0.000 2.398 188 G HA2 0.424 4.393 3.960 0.016 0.000 0.246 188 G HA3 0.424 4.393 3.960 0.016 0.000 0.246 188 G C 1.161 175.796 174.900 -0.442 0.000 1.289 188 G CA -0.220 44.382 45.100 -0.829 0.000 0.869 188 G HN 0.891 nan 8.290 nan 0.000 0.543 189 A N 1.903 124.467 122.820 -0.427 0.000 1.986 189 A HA -0.114 4.216 4.320 0.016 0.000 0.220 189 A C 2.066 179.557 177.584 -0.155 0.000 1.171 189 A CA 2.021 53.916 52.037 -0.236 0.000 0.640 189 A CB -0.314 18.593 19.000 -0.155 0.000 0.811 189 A HN 0.780 nan 8.150 nan 0.000 0.451 190 E N -0.922 119.203 120.200 -0.125 0.000 2.051 190 E HA -0.202 4.158 4.350 0.016 0.000 0.192 190 E C 1.972 178.526 176.600 -0.077 0.000 0.991 190 E CA 1.315 57.674 56.400 -0.069 0.000 0.799 190 E CB -0.282 29.403 29.700 -0.025 0.000 0.748 190 E HN 0.539 nan 8.360 nan 0.000 0.449 191 L N 1.025 122.191 121.223 -0.094 0.000 2.056 191 L HA -0.150 4.200 4.340 0.016 0.000 0.207 191 L C 2.081 178.875 176.870 -0.126 0.000 1.078 191 L CA 1.411 56.199 54.840 -0.086 0.000 0.749 191 L CB -0.257 41.756 42.059 -0.076 0.000 0.901 191 L HN 0.111 nan 8.230 nan 0.000 0.433 192 L N -0.698 120.429 121.223 -0.159 0.000 1.989 192 L HA -0.228 4.122 4.340 0.016 0.000 0.211 192 L C 2.696 179.498 176.870 -0.113 0.000 1.071 192 L CA 1.404 56.141 54.840 -0.171 0.000 0.749 192 L CB -0.933 41.000 42.059 -0.210 0.000 0.890 192 L HN 0.392 nan 8.230 nan 0.000 0.431 193 A N -0.162 122.597 122.820 -0.101 0.000 1.883 193 A HA -0.247 4.083 4.320 0.016 0.000 0.217 193 A C 1.933 179.475 177.584 -0.069 0.000 1.186 193 A CA 2.138 54.135 52.037 -0.066 0.000 0.624 193 A CB -0.590 18.362 19.000 -0.080 0.000 0.822 193 A HN 0.400 nan 8.150 nan 0.000 0.444 194 D N -0.554 119.806 120.400 -0.067 0.000 2.117 194 D HA -0.102 4.547 4.640 0.016 0.000 0.198 194 D C 2.037 178.338 176.300 0.002 0.000 0.982 194 D CA 1.338 55.310 54.000 -0.048 0.000 0.828 194 D CB -0.687 40.123 40.800 0.017 0.000 0.967 194 D HN 0.438 nan 8.370 nan 0.000 0.464 195 C N 0.679 119.971 119.300 -0.013 0.000 2.425 195 C HA -0.085 4.385 4.460 0.016 0.000 0.277 195 C C 2.845 177.775 174.990 -0.101 0.000 1.280 195 C CA 0.973 59.986 59.018 -0.008 0.000 1.744 195 C CB -0.928 26.693 27.740 -0.198 0.000 1.989 195 C HN 0.402 nan 8.230 nan 0.000 0.491 196 T N 1.227 115.708 114.554 -0.122 0.000 2.708 196 T HA -0.152 4.208 4.350 0.016 0.000 0.266 196 T C 2.149 176.821 174.700 -0.048 0.000 1.037 196 T CA 1.762 63.856 62.100 -0.010 0.000 1.146 196 T CB -0.478 68.478 68.868 0.147 0.000 0.865 196 T HN 0.644 nan 8.240 nan 0.000 0.435 197 A N 1.814 124.564 122.820 -0.115 0.000 1.873 197 A HA -0.238 4.092 4.320 0.016 0.000 0.218 197 A C 2.116 179.553 177.584 -0.244 0.000 1.193 197 A CA 1.758 53.672 52.037 -0.204 0.000 0.629 197 A CB -0.976 17.846 19.000 -0.297 0.000 0.826 197 A HN 0.589 nan 8.150 nan 0.000 0.447 198 H N -0.552 118.473 119.070 -0.076 0.000 2.353 198 H HA -0.046 4.520 4.556 0.016 0.000 0.300 198 H C 2.552 177.806 175.328 -0.122 0.000 1.090 198 H CA 1.514 57.515 56.048 -0.078 0.000 1.327 198 H CB -0.610 29.117 29.762 -0.059 0.000 1.383 198 H HN 0.541 nan 8.280 nan 0.000 0.508 199 A N 1.014 123.743 122.820 -0.151 0.000 1.972 199 A HA -0.092 4.237 4.320 0.016 0.000 0.219 199 A C 2.655 180.140 177.584 -0.166 0.000 1.169 199 A CA 0.926 52.701 52.037 -0.438 0.000 0.635 199 A CB -0.719 17.775 19.000 -0.844 0.000 0.810 199 A HN 0.273 nan 8.150 nan 0.000 0.446 200 I N -1.011 119.470 120.570 -0.149 0.000 2.179 200 I HA -0.255 3.925 4.170 0.016 0.000 0.242 200 I C 2.771 178.774 176.117 -0.190 0.000 1.088 200 I CA 1.298 62.477 61.300 -0.203 0.000 1.357 200 I CB -0.279 37.633 38.000 -0.147 0.000 1.051 200 I HN 0.279 nan 8.210 nan 0.000 0.409 201 R N 0.028 120.467 120.500 -0.102 0.000 2.115 201 R HA -0.095 4.255 4.340 0.016 0.000 0.230 201 R C 2.266 178.543 176.300 -0.038 0.000 1.111 201 R CA 1.056 57.118 56.100 -0.064 0.000 0.976 201 R CB -0.254 30.032 30.300 -0.023 0.000 0.870 201 R HN 0.248 nan 8.270 nan 0.000 0.445 202 V N 0.857 120.779 119.914 0.014 0.000 2.307 202 V HA -0.218 3.912 4.120 0.016 0.000 0.245 202 V C 2.462 178.536 176.094 -0.034 0.000 1.045 202 V CA 1.950 64.273 62.300 0.039 0.000 1.024 202 V CB -0.699 31.239 31.823 0.191 0.000 0.651 202 V HN 0.367 nan 8.190 nan 0.000 0.449 203 A N -0.281 122.465 122.820 -0.123 0.000 1.940 203 A HA -0.180 4.150 4.320 0.016 0.000 0.219 203 A C 2.220 179.603 177.584 -0.336 0.000 1.176 203 A CA 1.801 53.608 52.037 -0.385 0.000 0.631 203 A CB -0.586 17.782 19.000 -1.054 0.000 0.814 203 A HN 0.514 nan 8.150 nan 0.000 0.446 204 L N -0.533 120.509 121.223 -0.301 0.000 2.131 204 L HA -0.183 4.167 4.340 0.016 0.000 0.210 204 L C 2.100 178.986 176.870 0.028 0.000 1.092 204 L CA 1.186 55.975 54.840 -0.085 0.000 0.759 204 L CB -0.428 41.584 42.059 -0.078 0.000 0.903 204 L HN 0.378 nan 8.230 nan 0.000 0.435 205 N N -0.225 118.474 118.700 -0.002 0.000 2.368 205 N HA 0.005 4.754 4.740 0.016 0.000 0.176 205 N C 0.165 175.697 175.510 0.036 0.000 1.021 205 N CA 0.856 53.918 53.050 0.021 0.000 0.888 205 N CB 0.326 38.815 38.487 0.003 0.000 0.995 205 N HN 0.226 nan 8.380 nan 0.000 0.437 206 K N 0.745 121.165 120.400 0.035 0.000 2.687 206 K HA 0.277 4.607 4.320 0.016 0.000 0.197 206 K C -2.076 174.593 176.600 0.115 0.000 1.049 206 K CA -1.453 54.861 56.287 0.045 0.000 1.030 206 K CB 2.346 34.839 32.500 -0.013 0.000 1.261 206 K HN -0.115 nan 8.250 nan 0.000 0.565 207 P HA -0.163 nan 4.420 nan 0.000 0.223 207 P C 0.270 177.729 177.300 0.265 0.000 1.144 207 P CA 1.097 64.424 63.100 0.377 0.000 0.783 207 P CB 0.348 32.204 31.700 0.260 0.000 0.771 208 E N -0.411 119.867 120.200 0.130 0.000 2.409 208 E HA -0.092 4.268 4.350 0.016 0.000 0.198 208 E C 1.692 178.342 176.600 0.082 0.000 1.024 208 E CA 0.684 57.129 56.400 0.076 0.000 0.861 208 E CB -0.814 28.903 29.700 0.028 0.000 0.788 208 E HN 0.241 nan 8.360 nan 0.000 0.521 209 V N -1.955 118.019 119.914 0.101 0.000 3.510 209 V HA 0.178 4.308 4.120 0.016 0.000 0.270 209 V C 1.063 177.336 176.094 0.299 0.000 1.201 209 V CA 0.177 62.524 62.300 0.078 0.000 1.166 209 V CB -1.111 30.606 31.823 -0.176 0.000 0.825 209 V HN 0.126 nan 8.190 nan 0.000 0.484 210 A N 0.516 123.518 122.820 0.302 0.000 2.540 210 A HA 0.598 4.928 4.320 0.016 0.000 0.239 210 A C 0.869 178.477 177.584 0.040 0.000 1.061 210 A CA 0.969 53.158 52.037 0.253 0.000 0.758 210 A CB -0.673 18.369 19.000 0.070 0.000 0.991 210 A HN 1.713 nan 8.150 nan 0.000 0.502 211 G N 0.075 108.861 108.800 -0.025 0.000 2.356 211 G HA2 0.450 4.420 3.960 0.016 0.000 0.266 211 G HA3 0.450 4.420 3.960 0.016 0.000 0.266 211 G C -1.368 173.568 174.900 0.061 0.000 1.312 211 G CA -0.250 44.806 45.100 -0.072 0.000 0.922 211 G HN 1.680 nan 8.290 nan 0.000 0.480 212 L N 0.137 121.307 121.223 -0.087 0.000 2.309 212 L HA 0.889 5.239 4.340 0.016 0.000 0.282 212 L C -1.340 175.366 176.870 -0.274 0.000 1.036 212 L CA -0.945 53.885 54.840 -0.017 0.000 0.806 212 L CB 0.986 43.066 42.059 0.036 0.000 1.220 212 L HN 0.571 nan 8.230 nan 0.000 0.429 213 Y N 2.669 123.165 120.300 0.327 0.000 2.477 213 Y HA 0.426 4.986 4.550 0.017 0.000 0.347 213 Y C -0.408 175.795 175.900 0.506 0.000 0.981 213 Y CA -0.611 57.756 58.100 0.445 0.000 1.033 213 Y CB 1.583 40.502 38.460 0.764 0.000 1.245 213 Y HN 0.576 nan 8.280 nan 0.000 0.455 214 H N 3.360 122.685 119.070 0.426 0.000 2.690 214 H HA 0.384 4.950 4.556 0.017 0.000 0.314 214 H C -1.109 174.335 175.328 0.193 0.000 1.069 214 H CA -0.544 55.682 56.048 0.296 0.000 1.436 214 H CB 1.193 31.102 29.762 0.246 0.000 1.462 214 H HN 0.278 nan 8.280 nan 0.000 0.511 215 L N 6.042 127.359 121.223 0.157 0.000 2.471 215 L HA 0.298 4.648 4.340 0.016 0.000 0.263 215 L C -1.066 175.736 176.870 -0.114 0.000 0.985 215 L CA -0.605 54.138 54.840 -0.162 0.000 0.868 215 L CB 0.935 42.698 42.059 -0.495 0.000 1.203 215 L HN 0.473 nan 8.230 nan 0.000 0.429 216 V N 1.646 121.508 119.914 -0.087 0.000 3.114 216 V HA 0.980 5.110 4.120 0.016 0.000 0.308 216 V C 0.262 176.334 176.094 -0.037 0.000 1.168 216 V CA -0.654 61.608 62.300 -0.062 0.000 1.015 216 V CB 1.200 32.988 31.823 -0.059 0.000 1.050 216 V HN 0.846 nan 8.190 nan 0.000 0.433 217 A N 1.263 124.084 122.820 0.002 0.000 2.466 217 A HA 0.663 4.993 4.320 0.016 0.000 0.238 217 A C 0.921 178.551 177.584 0.078 0.000 1.074 217 A CA 0.537 52.610 52.037 0.060 0.000 0.774 217 A CB -0.262 18.825 19.000 0.145 0.000 1.015 217 A HN 2.204 nan 8.150 nan 0.000 0.498 218 G N -0.662 108.194 108.800 0.095 0.000 2.606 218 G HA2 0.604 4.574 3.960 0.016 0.000 0.252 218 G HA3 0.604 4.574 3.960 0.016 0.000 0.252 218 G C 0.706 175.726 174.900 0.201 0.000 1.206 218 G CA 0.545 45.705 45.100 0.100 0.000 0.861 218 G HN 2.339 nan 8.290 nan 0.000 0.561 219 G N -1.475 107.416 108.800 0.152 0.000 2.587 219 G HA2 0.373 4.343 3.960 0.016 0.000 0.212 219 G HA3 0.373 4.343 3.960 0.016 0.000 0.212 219 G C 0.017 174.959 174.900 0.069 0.000 1.327 219 G CA 0.492 45.717 45.100 0.209 0.000 0.898 219 G HN 2.378 nan 8.290 nan 0.000 0.551 220 T N -2.202 112.382 114.554 0.050 0.000 3.047 220 T HA 0.767 5.127 4.350 0.016 0.000 0.340 220 T C -0.472 174.134 174.700 -0.156 0.000 1.421 220 T CA 1.271 63.270 62.100 -0.167 0.000 1.090 220 T CB 1.630 70.447 68.868 -0.085 0.000 1.292 220 T HN 2.418 nan 8.240 nan 0.000 0.480 221 T N 1.153 115.475 114.554 -0.387 0.000 2.671 221 T HA 0.815 5.175 4.350 0.016 0.000 0.300 221 T C -0.723 173.821 174.700 -0.260 0.000 1.238 221 T CA 0.231 62.162 62.100 -0.282 0.000 1.020 221 T CB 1.383 69.903 68.868 -0.579 0.000 1.503 221 T HN 1.337 nan 8.240 nan 0.000 0.497 222 T N -1.476 112.970 114.554 -0.180 0.000 2.910 222 T HA 0.468 4.828 4.350 0.016 0.000 0.287 222 T C 0.577 175.189 174.700 -0.147 0.000 1.050 222 T CA -0.657 61.325 62.100 -0.196 0.000 1.011 222 T CB 1.058 69.778 68.868 -0.247 0.000 1.195 222 T HN 0.769 nan 8.240 nan 0.000 0.540 223 W N -0.369 120.856 121.300 -0.125 0.000 2.342 223 W HA -0.082 4.586 4.660 0.014 0.000 0.297 223 W C 2.698 179.231 176.519 0.022 0.000 1.213 223 W CA 1.270 58.439 57.345 -0.294 0.000 1.251 223 W CB -0.407 28.759 29.460 -0.490 0.000 1.136 223 W HN 0.866 nan 8.180 nan 0.000 0.526 224 H N 0.395 119.589 119.070 0.208 0.000 2.395 224 H HA -0.118 4.449 4.556 0.018 0.000 0.299 224 H C 1.130 176.576 175.328 0.196 0.000 1.070 224 H CA 1.897 58.068 56.048 0.204 0.000 1.356 224 H CB -0.175 29.678 29.762 0.152 0.000 1.401 224 H HN 0.017 nan 8.280 nan 0.000 0.524 225 D N -0.124 120.376 120.400 0.167 0.000 2.183 225 D HA -0.127 4.523 4.640 0.016 0.000 0.203 225 D C 2.059 178.499 176.300 0.233 0.000 0.969 225 D CA 0.591 54.672 54.000 0.135 0.000 0.842 225 D CB -0.555 40.365 40.800 0.200 0.000 0.957 225 D HN 0.541 nan 8.370 nan 0.000 0.484 226 Y N 1.092 121.437 120.300 0.075 0.000 2.163 226 Y HA -0.196 4.364 4.550 0.015 0.000 0.288 226 Y C 2.288 178.278 175.900 0.151 0.000 1.136 226 Y CA 1.120 59.315 58.100 0.158 0.000 1.147 226 Y CB 0.155 38.571 38.460 -0.073 0.000 0.987 226 Y HN -0.035 nan 8.280 nan 0.000 0.509 227 A N 0.772 123.723 122.820 0.218 0.000 1.933 227 A HA -0.181 4.149 4.320 0.016 0.000 0.218 227 A C 2.325 179.597 177.584 -0.520 0.000 1.175 227 A CA 1.607 53.482 52.037 -0.269 0.000 0.628 227 A CB -1.293 17.590 19.000 -0.196 0.000 0.814 227 A HN 0.629 nan 8.150 nan 0.000 0.444 228 A N -0.291 122.429 122.820 -0.166 0.000 1.908 228 A HA -0.117 4.213 4.320 0.016 0.000 0.218 228 A C 2.188 179.791 177.584 0.031 0.000 1.181 228 A CA 1.758 53.786 52.037 -0.015 0.000 0.627 228 A CB -0.660 18.321 19.000 -0.032 0.000 0.818 228 A HN 0.770 nan 8.150 nan 0.000 0.445 229 L N -0.314 120.951 121.223 0.071 0.000 2.046 229 L HA -0.110 4.240 4.340 0.016 0.000 0.208 229 L C 2.343 179.250 176.870 0.063 0.000 1.077 229 L CA 1.698 56.595 54.840 0.095 0.000 0.747 229 L CB -0.251 41.895 42.059 0.145 0.000 0.896 229 L HN 0.154 nan 8.230 nan 0.000 0.432 230 V N -0.379 119.527 119.914 -0.013 0.000 2.295 230 V HA -0.305 3.824 4.120 0.016 0.000 0.246 230 V C 2.260 178.369 176.094 0.025 0.000 1.049 230 V CA 2.322 64.590 62.300 -0.053 0.000 1.024 230 V CB -0.782 30.884 31.823 -0.261 0.000 0.648 230 V HN 0.412 nan 8.190 nan 0.000 0.447 231 F N 0.289 120.277 119.950 0.064 0.000 2.069 231 F HA -0.240 4.294 4.527 0.012 0.000 0.298 231 F C 2.667 178.488 175.800 0.035 0.000 1.113 231 F CA 1.689 59.707 58.000 0.029 0.000 1.214 231 F CB -0.482 38.518 39.000 0.001 0.000 0.978 231 F HN 0.227 nan 8.300 nan 0.000 0.474 232 D N 0.666 121.204 120.400 0.230 0.000 2.116 232 D HA -0.199 4.450 4.640 0.016 0.000 0.193 232 D C 1.956 178.328 176.300 0.119 0.000 0.998 232 D CA 1.473 55.556 54.000 0.138 0.000 0.836 232 D CB -0.134 40.730 40.800 0.106 0.000 0.951 232 D HN 0.180 nan 8.370 nan 0.000 0.449 233 E N 0.566 120.853 120.200 0.144 0.000 2.038 233 E HA -0.146 4.214 4.350 0.016 0.000 0.195 233 E C 2.117 178.854 176.600 0.229 0.000 1.000 233 E CA 1.198 57.710 56.400 0.186 0.000 0.803 233 E CB -0.699 29.130 29.700 0.214 0.000 0.750 233 E HN 0.405 nan 8.360 nan 0.000 0.448 234 A N 1.283 124.245 122.820 0.237 0.000 1.933 234 A HA -0.194 4.135 4.320 0.016 0.000 0.218 234 A C 2.195 179.699 177.584 -0.134 0.000 1.175 234 A CA 1.543 53.520 52.037 -0.100 0.000 0.628 234 A CB -0.420 18.563 19.000 -0.028 0.000 0.814 234 A HN 0.129 nan 8.150 nan 0.000 0.444 235 R N -0.197 120.298 120.500 -0.008 0.000 2.073 235 R HA -0.108 4.242 4.340 0.016 0.000 0.234 235 R C 2.087 178.369 176.300 -0.031 0.000 1.134 235 R CA 1.645 57.729 56.100 -0.027 0.000 0.952 235 R CB -0.321 29.984 30.300 0.008 0.000 0.850 235 R HN 0.494 nan 8.270 nan 0.000 0.433 236 K N 0.209 120.612 120.400 0.006 0.000 2.281 236 K HA -0.090 4.240 4.320 0.016 0.000 0.203 236 K C 1.734 178.330 176.600 -0.007 0.000 1.046 236 K CA 1.293 57.587 56.287 0.011 0.000 0.938 236 K CB 0.024 32.548 32.500 0.040 0.000 0.737 236 K HN 0.165 nan 8.250 nan 0.000 0.458 237 A N 0.045 122.833 122.820 -0.053 0.000 2.275 237 A HA 0.266 4.596 4.320 0.016 0.000 0.212 237 A C 1.320 178.822 177.584 -0.136 0.000 1.201 237 A CA 0.630 52.618 52.037 -0.081 0.000 0.843 237 A CB 0.043 18.976 19.000 -0.111 0.000 0.873 237 A HN 0.360 nan 8.150 nan 0.000 0.492 238 G N -0.774 107.944 108.800 -0.138 0.000 2.141 238 G HA2 -0.163 3.807 3.960 0.016 0.000 0.231 238 G HA3 -0.163 3.807 3.960 0.016 0.000 0.231 238 G C -0.143 174.659 174.900 -0.163 0.000 0.984 238 G CA -0.013 45.016 45.100 -0.118 0.000 0.660 238 G HN 0.263 nan 8.290 nan 0.000 0.525 239 I N 2.974 123.388 120.570 -0.259 0.000 2.452 239 I HA 0.272 4.452 4.170 0.016 0.000 0.287 239 I C 1.401 177.426 176.117 -0.153 0.000 1.079 239 I CA -0.418 60.729 61.300 -0.255 0.000 1.387 239 I CB -0.068 37.688 38.000 -0.406 0.000 1.404 239 I HN 0.296 nan 8.210 nan 0.000 0.522 240 T N 6.312 120.799 114.554 -0.112 0.000 2.884 240 T HA 0.633 4.993 4.350 0.016 0.000 0.298 240 T C -0.047 174.601 174.700 -0.086 0.000 0.998 240 T CA -0.711 61.337 62.100 -0.086 0.000 1.124 240 T CB 0.895 69.723 68.868 -0.068 0.000 0.931 240 T HN 0.327 nan 8.240 nan 0.000 0.531 241 L N 2.057 123.227 121.223 -0.088 0.000 2.362 241 L HA 0.585 4.935 4.340 0.016 0.000 0.275 241 L C 1.382 178.188 176.870 -0.106 0.000 0.998 241 L CA -1.373 53.404 54.840 -0.105 0.000 0.820 241 L CB 1.709 43.684 42.059 -0.140 0.000 1.270 241 L HN 0.842 nan 8.230 nan 0.000 0.415 242 A N 3.444 126.202 122.820 -0.103 0.000 1.969 242 A HA -0.036 4.294 4.320 0.016 0.000 0.218 242 A C 1.029 178.545 177.584 -0.113 0.000 1.169 242 A CA 0.445 52.427 52.037 -0.092 0.000 0.635 242 A CB -0.229 18.724 19.000 -0.079 0.000 0.810 242 A HN 0.656 nan 8.150 nan 0.000 0.445 243 L N 1.654 122.779 121.223 -0.164 0.000 2.667 243 L HA -0.034 4.316 4.340 0.016 0.000 0.278 243 L C 1.496 178.267 176.870 -0.166 0.000 1.217 243 L CA 1.011 55.726 54.840 -0.207 0.000 0.935 243 L CB 0.599 42.426 42.059 -0.388 0.000 1.193 243 L HN 0.530 nan 8.230 nan 0.000 0.493 244 T N -0.057 114.426 114.554 -0.118 0.000 3.056 244 T HA 0.170 4.530 4.350 0.016 0.000 0.243 244 T C 0.454 175.118 174.700 -0.061 0.000 0.995 244 T CA -0.114 61.939 62.100 -0.080 0.000 1.091 244 T CB 0.117 68.953 68.868 -0.052 0.000 0.990 244 T HN 0.461 nan 8.240 nan 0.000 0.464 245 E N 0.988 121.156 120.200 -0.054 0.000 2.145 245 E HA 0.563 4.922 4.350 0.016 0.000 0.270 245 E C -1.653 174.947 176.600 0.000 0.000 0.906 245 E CA -1.083 55.307 56.400 -0.016 0.000 0.761 245 E CB 1.355 31.055 29.700 0.000 0.000 1.116 245 E HN 0.325 nan 8.360 nan 0.000 0.408 246 L N 5.372 126.624 121.223 0.049 0.000 2.301 246 L HA 0.542 4.892 4.340 0.016 0.000 0.278 246 L C -1.286 175.703 176.870 0.199 0.000 1.022 246 L CA -0.316 54.602 54.840 0.130 0.000 0.854 246 L CB 0.781 42.939 42.059 0.164 0.000 1.226 246 L HN 0.436 nan 8.230 nan 0.000 0.429 247 N N 3.443 122.244 118.700 0.168 0.000 2.399 247 N HA 0.681 5.431 4.740 0.016 0.000 0.295 247 N C -0.716 174.854 175.510 0.100 0.000 1.048 247 N CA -0.203 52.919 53.050 0.120 0.000 0.886 247 N CB 1.986 40.518 38.487 0.076 0.000 1.185 247 N HN 0.690 nan 8.380 nan 0.000 0.487 248 A N 2.050 124.817 122.820 -0.089 0.000 2.354 248 A HA 0.573 4.903 4.320 0.016 0.000 0.269 248 A C -0.388 177.165 177.584 -0.052 0.000 1.109 248 A CA -0.421 51.474 52.037 -0.236 0.000 0.800 248 A CB 0.596 19.309 19.000 -0.478 0.000 1.045 248 A HN 0.494 nan 8.150 nan 0.000 0.489 249 V N 3.595 123.510 119.914 0.002 0.000 3.012 249 V HA 0.622 4.752 4.120 0.016 0.000 0.307 249 V C -2.732 173.393 176.094 0.050 0.000 1.166 249 V CA -1.989 60.336 62.300 0.041 0.000 0.974 249 V CB 2.514 34.393 31.823 0.093 0.000 1.040 249 V HN 0.805 nan 8.190 nan 0.000 0.428 250 P HA 0.280 nan 4.420 nan 0.000 0.272 250 P C 0.767 178.108 177.300 0.068 0.000 1.240 250 P CA 0.119 63.251 63.100 0.054 0.000 0.791 250 P CB 0.564 32.286 31.700 0.037 0.000 0.978 251 T N 0.072 114.673 114.554 0.079 0.000 2.708 251 T HA -0.144 4.216 4.350 0.016 0.000 0.266 251 T C 1.828 176.567 174.700 0.064 0.000 1.037 251 T CA 2.298 64.449 62.100 0.084 0.000 1.146 251 T CB -0.789 68.137 68.868 0.095 0.000 0.865 251 T HN 0.610 nan 8.240 nan 0.000 0.435 252 S N 2.259 117.984 115.700 0.042 0.000 2.368 252 S HA -0.062 4.418 4.470 0.016 0.000 0.225 252 S C 2.454 177.041 174.600 -0.021 0.000 1.030 252 S CA 1.046 59.255 58.200 0.017 0.000 0.999 252 S CB -0.852 62.353 63.200 0.008 0.000 0.844 252 S HN 0.513 nan 8.310 nan 0.000 0.459 253 A N 0.180 122.965 122.820 -0.059 0.000 2.093 253 A HA -0.000 4.330 4.320 0.016 0.000 0.222 253 A C 0.435 177.784 177.584 -0.392 0.000 1.162 253 A CA 1.159 53.073 52.037 -0.206 0.000 0.655 253 A CB -0.615 18.259 19.000 -0.210 0.000 0.805 253 A HN 0.629 nan 8.150 nan 0.000 0.461 254 Y N -1.122 119.178 120.300 0.001 0.000 2.373 254 Y HA 0.461 5.022 4.550 0.018 0.000 0.336 254 Y C -2.470 173.424 175.900 -0.011 0.000 0.979 254 Y CA -3.177 54.918 58.100 -0.007 0.000 1.080 254 Y CB 1.130 39.582 38.460 -0.013 0.000 1.190 254 Y HN -0.030 nan 8.280 nan 0.000 0.446 255 P HA 0.109 nan 4.420 nan 0.000 0.264 255 P C -0.452 176.885 177.300 0.060 0.000 1.193 255 P CA 0.100 63.255 63.100 0.092 0.000 0.763 255 P CB 0.671 32.421 31.700 0.084 0.000 0.810 256 T N 2.775 117.352 114.554 0.038 0.000 2.879 256 T HA 0.426 4.785 4.350 0.016 0.000 0.290 256 T C -1.840 172.873 174.700 0.022 0.000 0.993 256 T CA -2.101 60.012 62.100 0.021 0.000 0.975 256 T CB 0.902 69.776 68.868 0.009 0.000 0.981 256 T HN 0.046 nan 8.240 nan 0.000 0.439 257 P HA 0.074 nan 4.420 nan 0.000 0.215 257 P C 0.096 177.412 177.300 0.026 0.000 1.163 257 P CA 0.795 63.909 63.100 0.023 0.000 0.894 257 P CB 0.024 31.739 31.700 0.024 0.000 0.791 258 A N -0.622 122.218 122.820 0.033 0.000 2.306 258 A HA 0.492 4.822 4.320 0.016 0.000 0.314 258 A C 0.219 177.813 177.584 0.017 0.000 1.164 258 A CA -0.369 51.690 52.037 0.037 0.000 0.822 258 A CB 0.397 19.439 19.000 0.069 0.000 1.130 258 A HN 0.094 nan 8.150 nan 0.000 0.496 259 S N 2.216 117.914 115.700 -0.003 0.000 2.564 259 S HA 0.468 4.948 4.470 0.016 0.000 0.278 259 S C -0.010 174.532 174.600 -0.097 0.000 1.333 259 S CA -0.654 57.531 58.200 -0.025 0.000 1.048 259 S CB 0.462 63.649 63.200 -0.021 0.000 0.900 259 S HN 0.612 nan 8.310 nan 0.000 0.505 260 R N 1.623 122.080 120.500 -0.071 0.000 2.532 260 R HA 0.560 4.910 4.340 0.016 0.000 0.295 260 R C -2.816 173.461 176.300 -0.039 0.000 0.968 260 R CA -2.535 53.491 56.100 -0.123 0.000 0.916 260 R CB -0.157 30.172 30.300 0.049 0.000 1.124 260 R HN 0.423 nan 8.270 nan 0.000 0.463 261 P HA 0.198 nan 4.420 nan 0.000 0.275 261 P C 0.703 178.130 177.300 0.212 0.000 1.228 261 P CA -0.300 62.854 63.100 0.090 0.000 0.786 261 P CB 0.716 32.487 31.700 0.120 0.000 0.927 262 G N 1.142 110.075 108.800 0.221 0.000 2.551 262 G HA2 -0.109 3.861 3.960 0.016 0.000 0.216 262 G HA3 -0.109 3.861 3.960 0.016 0.000 0.216 262 G C 0.559 175.654 174.900 0.325 0.000 1.137 262 G CA 0.281 45.547 45.100 0.277 0.000 0.798 262 G HN 0.544 nan 8.290 nan 0.000 0.536 263 N N 0.287 119.164 118.700 0.294 0.000 2.706 263 N HA 0.279 5.029 4.740 0.016 0.000 0.240 263 N C 0.173 175.917 175.510 0.390 0.000 1.039 263 N CA -0.404 52.814 53.050 0.280 0.000 0.888 263 N CB 1.170 39.795 38.487 0.231 0.000 1.128 263 N HN -0.160 nan 8.380 nan 0.000 0.512 264 S N 1.506 117.327 115.700 0.203 0.000 2.660 264 S HA 0.227 4.707 4.470 0.016 0.000 0.227 264 S C 0.571 175.155 174.600 -0.027 0.000 0.948 264 S CA -0.368 57.899 58.200 0.111 0.000 0.948 264 S CB -0.092 63.048 63.200 -0.099 0.000 0.779 264 S HN 0.443 nan 8.310 nan 0.000 0.487 265 R N 1.427 121.914 120.500 -0.021 0.000 2.537 265 R HA 0.345 4.695 4.340 0.016 0.000 0.280 265 R C -0.670 175.611 176.300 -0.032 0.000 1.058 265 R CA 0.399 56.418 56.100 -0.135 0.000 1.057 265 R CB 0.325 30.498 30.300 -0.211 0.000 0.973 265 R HN 0.250 nan 8.270 nan 0.000 0.438 266 L N 2.420 123.615 121.223 -0.047 0.000 2.385 266 L HA 0.306 4.656 4.340 0.016 0.000 0.273 266 L C -0.163 176.760 176.870 0.088 0.000 0.990 266 L CA -1.013 53.852 54.840 0.040 0.000 0.821 266 L CB 1.904 43.945 42.059 -0.029 0.000 1.279 266 L HN 0.534 nan 8.230 nan 0.000 0.412 267 N N 1.233 120.041 118.700 0.180 0.000 2.458 267 N HA 0.152 4.902 4.740 0.016 0.000 0.270 267 N C 0.208 175.860 175.510 0.238 0.000 1.102 267 N CA -0.074 53.065 53.050 0.149 0.000 0.967 267 N CB 1.520 40.068 38.487 0.102 0.000 1.078 267 N HN 0.720 nan 8.380 nan 0.000 0.471 268 T N -0.143 114.526 114.554 0.192 0.000 3.266 268 T HA 0.224 4.584 4.350 0.016 0.000 0.278 268 T C 0.689 175.540 174.700 0.252 0.000 1.010 268 T CA -0.461 61.791 62.100 0.254 0.000 0.909 268 T CB 0.102 69.094 68.868 0.206 0.000 1.122 268 T HN 0.389 nan 8.240 nan 0.000 0.536 269 E N 1.969 122.278 120.200 0.182 0.000 2.153 269 E HA -0.114 4.246 4.350 0.016 0.000 0.194 269 E C 1.854 178.567 176.600 0.188 0.000 0.988 269 E CA 0.799 57.290 56.400 0.152 0.000 0.811 269 E CB -0.006 29.748 29.700 0.091 0.000 0.746 269 E HN 0.618 nan 8.360 nan 0.000 0.466 270 K N 0.303 120.839 120.400 0.227 0.000 2.002 270 K HA -0.166 4.164 4.320 0.016 0.000 0.209 270 K C 2.143 179.028 176.600 0.476 0.000 1.048 270 K CA 1.175 57.629 56.287 0.278 0.000 0.930 270 K CB -0.275 32.340 32.500 0.192 0.000 0.714 270 K HN 0.034 nan 8.250 nan 0.000 0.438 271 F N 2.190 122.448 119.950 0.514 0.000 2.095 271 F HA -0.236 4.302 4.527 0.017 0.000 0.298 271 F C 2.308 178.268 175.800 0.267 0.000 1.104 271 F CA 1.743 60.008 58.000 0.441 0.000 1.232 271 F CB -0.221 38.974 39.000 0.325 0.000 0.987 271 F HN 0.165 nan 8.300 nan 0.000 0.475 272 Q N -0.030 119.952 119.800 0.304 0.000 2.112 272 Q HA -0.272 4.078 4.340 0.016 0.000 0.206 272 Q C 2.153 178.153 176.000 0.000 0.000 0.987 272 Q CA 2.340 58.224 55.803 0.136 0.000 0.858 272 Q CB -0.318 28.516 28.738 0.160 0.000 0.905 272 Q HN 0.593 nan 8.270 nan 0.000 0.420 273 R N -0.532 119.974 120.500 0.010 0.000 2.173 273 R HA 0.085 4.435 4.340 0.016 0.000 0.208 273 R C 1.539 177.760 176.300 -0.132 0.000 1.035 273 R CA 1.006 57.082 56.100 -0.041 0.000 1.004 273 R CB -0.094 30.201 30.300 -0.009 0.000 0.917 273 R HN 0.062 nan 8.270 nan 0.000 0.462 274 N N 0.249 118.829 118.700 -0.199 0.000 2.270 274 N HA -0.005 4.745 4.740 0.016 0.000 0.181 274 N C 0.636 175.660 175.510 -0.809 0.000 1.016 274 N CA 1.025 53.805 53.050 -0.451 0.000 0.870 274 N CB 0.014 38.254 38.487 -0.412 0.000 0.979 274 N HN 0.243 nan 8.380 nan 0.000 0.431 275 F N -0.055 119.659 119.950 -0.394 0.000 2.720 275 F HA 0.209 4.747 4.527 0.018 0.000 0.301 275 F C 0.491 176.118 175.800 -0.288 0.000 1.103 275 F CA -0.277 57.467 58.000 -0.426 0.000 1.291 275 F CB 0.378 38.902 39.000 -0.794 0.000 1.086 275 F HN -0.147 nan 8.300 nan 0.000 0.592 276 D N 2.105 122.427 120.400 -0.131 0.000 2.699 276 D HA -0.188 4.462 4.640 0.016 0.000 0.239 276 D C -0.565 175.696 176.300 -0.065 0.000 1.136 276 D CA 0.584 54.536 54.000 -0.080 0.000 0.668 276 D CB -0.953 39.803 40.800 -0.073 0.000 1.060 276 D HN 0.198 nan 8.370 nan 0.000 0.429 277 L N 0.282 121.474 121.223 -0.051 0.000 2.301 277 L HA 0.578 4.928 4.340 0.016 0.000 0.264 277 L C 0.455 177.358 176.870 0.055 0.000 1.016 277 L CA -1.138 53.696 54.840 -0.010 0.000 0.821 277 L CB 1.718 43.803 42.059 0.043 0.000 1.346 277 L HN -0.128 nan 8.230 nan 0.000 0.429 278 I N 2.109 122.711 120.570 0.054 0.000 2.493 278 I HA 0.417 4.597 4.170 0.016 0.000 0.298 278 I C -0.377 175.788 176.117 0.080 0.000 0.998 278 I CA -0.524 60.811 61.300 0.058 0.000 1.137 278 I CB 1.778 39.788 38.000 0.017 0.000 1.310 278 I HN 0.357 nan 8.210 nan 0.000 0.445 279 L N 6.890 128.159 121.223 0.078 0.000 2.353 279 L HA 0.399 4.749 4.340 0.016 0.000 0.270 279 L C -2.262 174.632 176.870 0.040 0.000 1.003 279 L CA -1.545 53.329 54.840 0.057 0.000 0.862 279 L CB 1.442 43.539 42.059 0.064 0.000 1.221 279 L HN 0.319 nan 8.230 nan 0.000 0.430 280 P HA 0.085 nan 4.420 nan 0.000 0.272 280 P C -0.618 176.698 177.300 0.025 0.000 1.230 280 P CA -0.566 62.543 63.100 0.015 0.000 0.788 280 P CB 0.420 32.123 31.700 0.004 0.000 0.949 281 Q N 1.537 121.336 119.800 -0.002 0.000 2.304 281 Q HA -0.082 4.268 4.340 0.016 0.000 0.301 281 Q C 1.398 177.371 176.000 -0.046 0.000 1.063 281 Q CA 0.296 56.089 55.803 -0.018 0.000 0.947 281 Q CB 0.083 28.754 28.738 -0.111 0.000 1.201 281 Q HN 0.740 nan 8.270 nan 0.000 0.389 282 W N 3.341 124.617 121.300 -0.041 0.000 2.359 282 W HA -0.205 4.463 4.660 0.014 0.000 0.275 282 W C 0.368 176.853 176.519 -0.055 0.000 1.217 282 W CA 1.021 58.337 57.345 -0.048 0.000 1.196 282 W CB -0.269 29.131 29.460 -0.099 0.000 1.129 282 W HN 0.593 nan 8.180 nan 0.000 0.566 283 E N 1.089 120.723 120.200 -0.943 0.000 2.152 283 E HA -0.103 4.257 4.350 0.016 0.000 0.192 283 E C 2.353 178.731 176.600 -0.370 0.000 0.983 283 E CA 1.403 57.244 56.400 -0.932 0.000 0.818 283 E CB -0.689 28.463 29.700 -0.914 0.000 0.758 283 E HN 0.221 nan 8.360 nan 0.000 0.467 284 L N 0.028 121.112 121.223 -0.233 0.000 1.989 284 L HA -0.174 4.176 4.340 0.016 0.000 0.211 284 L C 2.401 179.251 176.870 -0.032 0.000 1.071 284 L CA 1.756 56.531 54.840 -0.108 0.000 0.749 284 L CB -0.731 41.288 42.059 -0.067 0.000 0.890 284 L HN 0.296 nan 8.230 nan 0.000 0.431 285 G N -1.186 107.639 108.800 0.040 0.000 2.418 285 G HA2 -0.201 3.769 3.960 0.016 0.000 0.217 285 G HA3 -0.201 3.769 3.960 0.016 0.000 0.217 285 G C 1.564 176.581 174.900 0.195 0.000 1.158 285 G CA 0.957 46.155 45.100 0.164 0.000 0.771 285 G HN 0.228 nan 8.290 nan 0.000 0.545 286 V N 0.624 120.584 119.914 0.078 0.000 2.358 286 V HA -0.134 3.996 4.120 0.016 0.000 0.246 286 V C 2.758 178.812 176.094 -0.067 0.000 1.047 286 V CA 2.133 64.381 62.300 -0.086 0.000 1.035 286 V CB -0.377 31.383 31.823 -0.105 0.000 0.658 286 V HN 0.340 nan 8.190 nan 0.000 0.452 287 K N -0.227 120.128 120.400 -0.074 0.000 2.147 287 K HA -0.180 4.150 4.320 0.016 0.000 0.205 287 K C 2.364 178.932 176.600 -0.054 0.000 1.049 287 K CA 1.345 57.591 56.287 -0.067 0.000 0.936 287 K CB -0.195 32.260 32.500 -0.075 0.000 0.722 287 K HN 0.363 nan 8.250 nan 0.000 0.446 288 R N 1.494 121.979 120.500 -0.024 0.000 2.062 288 R HA -0.126 4.224 4.340 0.016 0.000 0.229 288 R C 2.407 178.696 176.300 -0.018 0.000 1.128 288 R CA 1.615 57.710 56.100 -0.009 0.000 0.960 288 R CB -0.193 30.119 30.300 0.021 0.000 0.855 288 R HN 0.182 nan 8.270 nan 0.000 0.432 289 M N 0.025 119.633 119.600 0.014 0.000 2.159 289 M HA -0.063 4.427 4.480 0.016 0.000 0.263 289 M C 1.741 177.948 176.300 -0.155 0.000 1.063 289 M CA 1.695 56.996 55.300 0.001 0.000 1.110 289 M CB -0.400 32.283 32.600 0.138 0.000 1.374 289 M HN 0.106 nan 8.290 nan 0.000 0.411 290 L N 0.199 121.276 121.223 -0.243 0.000 2.017 290 L HA -0.145 4.205 4.340 0.016 0.000 0.208 290 L C 2.565 179.024 176.870 -0.685 0.000 1.073 290 L CA 1.776 56.264 54.840 -0.587 0.000 0.745 290 L CB -1.349 40.447 42.059 -0.439 0.000 0.894 290 L HN 0.419 nan 8.230 nan 0.000 0.432 291 T N -0.805 113.590 114.554 -0.265 0.000 2.720 291 T HA -0.210 4.150 4.350 0.016 0.000 0.268 291 T C 1.767 176.422 174.700 -0.075 0.000 1.037 291 T CA 1.419 63.463 62.100 -0.093 0.000 1.144 291 T CB -0.170 68.690 68.868 -0.014 0.000 0.864 291 T HN 0.377 nan 8.240 nan 0.000 0.444 292 E N 0.525 120.672 120.200 -0.089 0.000 2.077 292 E HA -0.071 4.289 4.350 0.016 0.000 0.193 292 E C 2.263 178.832 176.600 -0.051 0.000 0.989 292 E CA 1.042 57.419 56.400 -0.039 0.000 0.800 292 E CB -0.192 29.499 29.700 -0.016 0.000 0.746 292 E HN 0.510 nan 8.360 nan 0.000 0.452 293 M N -0.196 119.314 119.600 -0.151 0.000 2.117 293 M HA -0.136 4.353 4.480 0.016 0.000 0.262 293 M C 1.866 178.196 176.300 0.050 0.000 1.065 293 M CA 1.333 56.564 55.300 -0.114 0.000 1.114 293 M CB -0.180 32.271 32.600 -0.249 0.000 1.361 293 M HN 0.077 nan 8.290 nan 0.000 0.408 294 F N 0.171 120.130 119.950 0.015 0.000 2.234 294 F HA -0.029 4.492 4.527 -0.010 0.000 0.296 294 F C 2.109 177.915 175.800 0.010 0.000 1.089 294 F CA 0.864 58.870 58.000 0.011 0.000 1.343 294 F CB -1.493 37.514 39.000 0.011 0.000 1.040 294 F HN 0.120 nan 8.300 nan 0.000 0.498 295 T N -2.029 112.629 114.554 0.172 0.000 3.465 295 T HA 0.178 4.538 4.350 0.016 0.000 0.323 295 T C 0.325 175.067 174.700 0.070 0.000 1.774 295 T CA -0.409 61.753 62.100 0.103 0.000 1.348 295 T CB -0.523 68.393 68.868 0.080 0.000 1.147 295 T HN 0.096 nan 8.240 nan 0.000 0.778 296 T N 1.510 116.107 114.554 0.073 0.000 3.162 296 T HA 0.202 4.562 4.350 0.016 0.000 0.316 296 T C 0.358 175.082 174.700 0.040 0.000 1.182 296 T CA -0.310 61.821 62.100 0.051 0.000 1.015 296 T CB -0.488 68.413 68.868 0.055 0.000 1.089 296 T HN 0.466 nan 8.240 nan 0.000 0.646 297 T N 4.823 119.397 114.554 0.034 0.000 2.778 297 T HA 0.335 4.695 4.350 0.016 0.000 0.282 297 T C 0.124 174.838 174.700 0.024 0.000 0.983 297 T CA 0.853 62.969 62.100 0.027 0.000 1.193 297 T CB -0.244 68.639 68.868 0.024 0.000 0.938 297 T HN 0.904 nan 8.240 nan 0.000 0.523 298 T N 0.000 114.566 114.554 0.021 0.000 3.816 298 T HA 0.000 4.360 4.350 0.016 0.000 0.228 298 T CA 0.000 62.110 62.100 0.017 0.000 1.349 298 T CB 0.000 68.879 68.868 0.018 0.000 0.612 298 T HN 0.000 nan 8.240 nan 0.000 0.658