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 3gkw_1_H DATA FIRST_RESID 6 DATA SEQUENCE QSGAEVKKPG SSVKVScKAS GYTFTNYYIY WVRQAPGQGL EWIGGIPTSG DATA SEQUENCE GSNFNEKFKT RVTITADESS TTAYMELRSE DTAFYFcTRQ GLWFFDFWGQ DATA SEQUENCE GTTVTVSSAS TKGPSVFPLA PXXXXXXXXX AALGcLVKDY FPEPVTVSWN DATA SEQUENCE SGALTSGVHT FPAVLQSSGL YSLSSVVTVP XXXXXXQTYI cNVNHKPSNT DATA SEQUENCE KVDKKVP 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.016 176.000 0.027 0.000 1.003 6 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 6 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 7 S N 0.664 116.385 115.700 0.036 0.000 2.652 7 S HA 0.860 5.339 4.470 0.014 0.000 0.270 7 S C 0.479 175.102 174.600 0.039 0.000 1.243 7 S CA -0.168 58.073 58.200 0.069 0.000 0.999 7 S CB 1.384 64.681 63.200 0.161 0.000 0.973 7 S HN 0.713 nan 8.310 nan 0.000 0.544 8 G N -0.658 108.160 108.800 0.030 0.000 2.535 8 G HA2 0.666 4.635 3.960 0.014 0.000 0.303 8 G HA3 0.666 4.635 3.960 0.014 0.000 0.303 8 G C -0.783 174.124 174.900 0.011 0.000 1.237 8 G CA -0.721 44.378 45.100 -0.001 0.000 0.986 8 G HN 1.414 nan 8.290 nan 0.000 0.494 9 A N 0.180 122.986 122.820 -0.023 0.000 2.485 9 A HA 0.656 4.985 4.320 0.014 0.000 0.285 9 A C -0.932 176.625 177.584 -0.044 0.000 1.045 9 A CA -0.607 51.414 52.037 -0.025 0.000 0.792 9 A CB 1.491 20.457 19.000 -0.057 0.000 1.307 9 A HN 0.468 nan 8.150 nan 0.000 0.406 10 E N 0.684 120.868 120.200 -0.027 0.000 2.343 10 E HA 0.546 4.904 4.350 0.014 0.000 0.270 10 E C -1.224 175.376 176.600 0.001 0.000 0.895 10 E CA -0.768 55.618 56.400 -0.023 0.000 0.767 10 E CB 2.565 32.244 29.700 -0.035 0.000 1.248 10 E HN 0.804 nan 8.360 nan 0.000 0.440 11 V N 1.367 121.299 119.914 0.029 0.000 2.513 11 V HA 0.562 4.690 4.120 0.014 0.000 0.299 11 V C -1.148 174.989 176.094 0.070 0.000 1.035 11 V CA -0.378 61.971 62.300 0.081 0.000 0.889 11 V CB 1.242 33.172 31.823 0.179 0.000 0.988 11 V HN 0.445 nan 8.190 nan 0.000 0.440 12 K N 4.987 125.430 120.400 0.070 0.000 2.422 12 K HA 0.517 4.846 4.320 0.014 0.000 0.251 12 K C -1.065 175.570 176.600 0.058 0.000 0.933 12 K CA -0.795 55.516 56.287 0.041 0.000 0.798 12 K CB 2.570 35.070 32.500 -0.001 0.000 1.238 12 K HN 0.706 nan 8.250 nan 0.000 0.428 13 K N 2.427 122.852 120.400 0.042 0.000 2.237 13 K HA 0.225 4.553 4.320 0.014 0.000 0.270 13 K C -2.251 174.369 176.600 0.032 0.000 1.015 13 K CA -1.672 54.640 56.287 0.042 0.000 0.949 13 K CB 0.239 32.756 32.500 0.029 0.000 0.976 13 K HN 0.245 nan 8.250 nan 0.000 0.472 14 P HA -0.120 nan 4.420 nan 0.000 0.261 14 P C 0.582 177.894 177.300 0.019 0.000 1.183 14 P CA 0.923 64.042 63.100 0.032 0.000 0.761 14 P CB 0.518 32.238 31.700 0.033 0.000 0.785 15 G N 1.896 110.704 108.800 0.015 0.000 2.259 15 G HA2 -0.224 3.745 3.960 0.014 0.000 0.217 15 G HA3 -0.224 3.745 3.960 0.014 0.000 0.217 15 G C 0.453 175.350 174.900 -0.005 0.000 1.001 15 G CA 0.294 45.397 45.100 0.005 0.000 0.627 15 G HN 0.795 nan 8.290 nan 0.000 0.501 16 S N 0.093 115.789 115.700 -0.008 0.000 2.646 16 S HA 0.802 5.281 4.470 0.014 0.000 0.273 16 S C 0.421 174.998 174.600 -0.038 0.000 1.168 16 S CA 0.709 58.896 58.200 -0.022 0.000 1.013 16 S CB 1.565 64.754 63.200 -0.020 0.000 1.098 16 S HN 1.885 nan 8.310 nan 0.000 0.544 17 S N -1.037 114.629 115.700 -0.057 0.000 2.566 17 S HA 0.742 5.220 4.470 0.014 0.000 0.298 17 S C -0.856 173.675 174.600 -0.115 0.000 1.083 17 S CA -0.772 57.375 58.200 -0.087 0.000 0.978 17 S CB 1.318 64.465 63.200 -0.089 0.000 1.073 17 S HN 1.202 nan 8.310 nan 0.000 0.491 18 V N 1.197 121.007 119.914 -0.174 0.000 2.680 18 V HA 0.756 4.885 4.120 0.014 0.000 0.309 18 V C -1.052 174.890 176.094 -0.252 0.000 1.052 18 V CA -0.770 61.403 62.300 -0.212 0.000 0.908 18 V CB 1.804 33.458 31.823 -0.281 0.000 1.001 18 V HN 1.097 nan 8.190 nan 0.000 0.431 19 K N 4.783 125.057 120.400 -0.210 0.000 2.376 19 K HA 0.774 5.102 4.320 0.014 0.000 0.257 19 K C -1.909 174.579 176.600 -0.187 0.000 0.939 19 K CA -0.536 55.627 56.287 -0.207 0.000 0.809 19 K CB 2.049 34.469 32.500 -0.134 0.000 1.121 19 K HN 0.569 nan 8.250 nan 0.000 0.425 20 V N 2.903 122.656 119.914 -0.268 0.000 2.680 20 V HA 0.458 4.587 4.120 0.014 0.000 0.309 20 V C -0.420 175.647 176.094 -0.045 0.000 1.052 20 V CA -0.723 61.460 62.300 -0.195 0.000 0.908 20 V CB 1.813 33.448 31.823 -0.314 0.000 1.001 20 V HN 0.978 nan 8.190 nan 0.000 0.431 21 S N 2.279 118.035 115.700 0.093 0.000 2.607 21 S HA 0.711 5.190 4.470 0.014 0.000 0.303 21 S C -0.782 173.864 174.600 0.077 0.000 1.086 21 S CA -0.722 57.498 58.200 0.034 0.000 0.995 21 S CB 1.861 65.008 63.200 -0.087 0.000 1.084 21 S HN 0.836 nan 8.310 nan 0.000 0.507 22 c N 2.033 120.560 118.600 -0.121 0.000 2.442 22 c HA 0.553 5.131 4.570 0.014 0.000 0.335 22 c C -0.559 173.307 174.090 -0.373 0.000 1.134 22 c CA -0.607 55.552 56.329 -0.282 0.000 1.344 22 c CB 0.001 42.198 42.510 -0.521 0.000 1.956 22 c HN 0.997 nan 8.230 nan 0.000 0.438 23 K N 3.915 124.097 120.400 -0.364 0.000 2.258 23 K HA 0.673 5.002 4.320 0.014 0.000 0.284 23 K C 0.160 176.432 176.600 -0.546 0.000 1.051 23 K CA 0.071 56.146 56.287 -0.354 0.000 0.923 23 K CB 1.380 33.746 32.500 -0.222 0.000 1.046 23 K HN 0.787 nan 8.250 nan 0.000 0.474 24 A N 1.694 124.252 122.820 -0.438 0.000 2.548 24 A HA 0.684 5.012 4.320 0.014 0.000 0.282 24 A C -0.827 176.660 177.584 -0.163 0.000 1.288 24 A CA -0.640 51.149 52.037 -0.413 0.000 0.748 24 A CB 1.069 19.888 19.000 -0.301 0.000 1.339 24 A HN 0.654 nan 8.150 nan 0.000 0.475 25 S N -1.785 113.924 115.700 0.015 0.000 2.689 25 S HA 0.581 5.060 4.470 0.014 0.000 0.306 25 S C 1.182 175.832 174.600 0.083 0.000 1.104 25 S CA 0.097 58.319 58.200 0.037 0.000 0.973 25 S CB 1.040 64.317 63.200 0.127 0.000 1.121 25 S HN 1.865 nan 8.310 nan 0.000 0.523 26 G N 0.102 108.939 108.800 0.062 0.000 2.505 26 G HA2 -0.269 3.699 3.960 0.014 0.000 0.220 26 G HA3 -0.269 3.699 3.960 0.014 0.000 0.220 26 G C 1.109 176.157 174.900 0.248 0.000 1.145 26 G CA 1.322 46.489 45.100 0.112 0.000 0.761 26 G HN 0.835 nan 8.290 nan 0.000 0.571 27 Y N 1.450 121.862 120.300 0.186 0.000 2.242 27 Y HA -0.086 4.473 4.550 0.014 0.000 0.291 27 Y C 3.132 179.259 175.900 0.379 0.000 1.137 27 Y CA 1.975 60.233 58.100 0.262 0.000 1.181 27 Y CB -0.073 38.533 38.460 0.243 0.000 0.989 27 Y HN 0.204 nan 8.280 nan 0.000 0.527 28 T N 0.447 115.345 114.554 0.573 0.000 2.708 28 T HA -0.190 4.169 4.350 0.014 0.000 0.266 28 T C 1.432 176.405 174.700 0.456 0.000 1.037 28 T CA 1.676 64.097 62.100 0.534 0.000 1.146 28 T CB -0.592 68.484 68.868 0.346 0.000 0.865 28 T HN 0.232 nan 8.240 nan 0.000 0.435 29 F N 1.734 121.764 119.950 0.132 0.000 2.333 29 F HA -0.040 4.496 4.527 0.014 0.000 0.300 29 F C 2.597 178.444 175.800 0.077 0.000 1.083 29 F CA 0.687 58.733 58.000 0.077 0.000 1.395 29 F CB -0.948 38.074 39.000 0.037 0.000 1.056 29 F HN 0.155 nan 8.300 nan 0.000 0.529 30 T N -1.450 113.229 114.554 0.209 0.000 3.031 30 T HA 0.005 4.364 4.350 0.014 0.000 0.254 30 T C 1.588 176.329 174.700 0.068 0.000 1.060 30 T CA 0.848 63.004 62.100 0.093 0.000 1.135 30 T CB 0.043 68.920 68.868 0.016 0.000 0.896 30 T HN 0.188 nan 8.240 nan 0.000 0.472 31 N N -0.384 118.350 118.700 0.057 0.000 2.193 31 N HA 0.163 4.911 4.740 0.014 0.000 0.210 31 N C -0.891 174.456 175.510 -0.272 0.000 1.215 31 N CA 0.141 53.162 53.050 -0.048 0.000 0.901 31 N CB 1.083 39.415 38.487 -0.259 0.000 1.060 31 N HN 0.340 nan 8.380 nan 0.000 0.508 32 Y N -0.516 119.771 120.300 -0.021 0.000 2.570 32 Y HA 0.332 4.890 4.550 0.014 0.000 0.345 32 Y C -0.541 175.379 175.900 0.034 0.000 1.014 32 Y CA -1.123 56.965 58.100 -0.020 0.000 1.063 32 Y CB 1.054 39.547 38.460 0.055 0.000 1.272 32 Y HN -0.099 nan 8.280 nan 0.000 0.477 33 Y N 2.654 123.035 120.300 0.135 0.000 2.304 33 Y HA 0.588 5.146 4.550 0.013 0.000 0.328 33 Y C -0.752 175.232 175.900 0.140 0.000 1.123 33 Y CA -0.537 57.620 58.100 0.094 0.000 1.218 33 Y CB 0.487 39.004 38.460 0.095 0.000 1.207 33 Y HN 0.438 nan 8.280 nan 0.000 0.495 34 I N 8.091 128.420 120.570 -0.401 0.000 2.378 34 I HA 0.286 4.465 4.170 0.014 0.000 0.291 34 I C -1.261 174.571 176.117 -0.475 0.000 0.992 34 I CA -0.893 60.172 61.300 -0.391 0.000 1.154 34 I CB 1.028 38.742 38.000 -0.478 0.000 1.315 34 I HN 0.646 nan 8.210 nan 0.000 0.448 35 Y N 3.135 123.167 120.300 -0.447 0.000 2.588 35 Y HA 0.637 5.195 4.550 0.013 0.000 0.343 35 Y C -1.921 173.698 175.900 -0.468 0.000 1.065 35 Y CA -1.570 56.306 58.100 -0.373 0.000 1.038 35 Y CB 0.926 39.395 38.460 0.016 0.000 1.297 35 Y HN 0.384 nan 8.280 nan 0.000 0.467 36 W N 2.222 123.336 121.300 -0.311 0.000 2.520 36 W HA 0.741 5.409 4.660 0.013 0.000 0.323 36 W C -1.257 175.002 176.519 -0.434 0.000 1.062 36 W CA -0.714 56.392 57.345 -0.398 0.000 1.215 36 W CB 2.118 31.373 29.460 -0.342 0.000 1.340 36 W HN 0.461 nan 8.180 nan 0.000 0.516 37 V N 3.636 123.327 119.914 -0.372 0.000 2.914 37 V HA 0.672 4.800 4.120 0.014 0.000 0.314 37 V C -0.310 175.431 176.094 -0.588 0.000 1.084 37 V CA -1.371 60.670 62.300 -0.432 0.000 0.963 37 V CB 2.071 33.619 31.823 -0.459 0.000 1.025 37 V HN 0.593 nan 8.190 nan 0.000 0.432 38 R N 2.065 122.367 120.500 -0.330 0.000 2.867 38 R HA 0.818 5.166 4.340 0.014 0.000 0.268 38 R C -1.218 175.065 176.300 -0.028 0.000 1.014 38 R CA -0.905 54.968 56.100 -0.377 0.000 0.946 38 R CB 2.194 32.006 30.300 -0.814 0.000 1.208 38 R HN 0.643 nan 8.270 nan 0.000 0.477 39 Q N 1.900 121.742 119.800 0.071 0.000 2.444 39 Q HA 0.443 4.792 4.340 0.014 0.000 0.251 39 Q C -1.405 174.692 176.000 0.162 0.000 0.939 39 Q CA -0.523 55.413 55.803 0.221 0.000 0.740 39 Q CB 2.021 31.024 28.738 0.441 0.000 1.308 39 Q HN 0.865 nan 8.270 nan 0.000 0.461 40 A N 4.503 127.392 122.820 0.116 0.000 2.425 40 A HA 0.439 4.767 4.320 0.014 0.000 0.242 40 A C -2.233 175.429 177.584 0.130 0.000 1.077 40 A CA -0.960 51.147 52.037 0.116 0.000 0.781 40 A CB -0.208 18.858 19.000 0.110 0.000 1.020 40 A HN 0.592 nan 8.150 nan 0.000 0.494 41 P HA 0.136 nan 4.420 nan 0.000 0.256 41 P C 1.072 178.432 177.300 0.101 0.000 1.173 41 P CA 2.275 65.441 63.100 0.109 0.000 0.768 41 P CB 0.211 31.976 31.700 0.109 0.000 0.758 42 G N 2.033 110.889 108.800 0.094 0.000 2.234 42 G HA2 -0.234 3.735 3.960 0.014 0.000 0.260 42 G HA3 -0.234 3.735 3.960 0.014 0.000 0.260 42 G C 0.461 175.412 174.900 0.085 0.000 0.987 42 G CA -0.109 45.040 45.100 0.083 0.000 0.625 42 G HN 0.506 nan 8.290 nan 0.000 0.532 43 Q N 0.314 120.174 119.800 0.100 0.000 2.514 43 Q HA 0.611 4.960 4.340 0.014 0.000 0.169 43 Q C 0.947 177.016 176.000 0.116 0.000 1.027 43 Q CA 0.099 55.964 55.803 0.102 0.000 0.988 43 Q CB -0.024 28.779 28.738 0.108 0.000 2.123 43 Q HN 0.567 nan 8.270 nan 0.000 0.480 44 G N -0.282 108.593 108.800 0.124 0.000 2.521 44 G HA2 0.578 4.547 3.960 0.014 0.000 0.323 44 G HA3 0.578 4.547 3.960 0.014 0.000 0.323 44 G C -0.743 174.268 174.900 0.185 0.000 1.211 44 G CA -0.774 44.410 45.100 0.139 0.000 0.979 44 G HN 0.256 nan 8.290 nan 0.000 0.490 45 L N 0.116 121.467 121.223 0.215 0.000 2.349 45 L HA 0.437 4.786 4.340 0.014 0.000 0.275 45 L C 0.308 177.336 176.870 0.264 0.000 1.115 45 L CA -0.178 54.833 54.840 0.286 0.000 0.820 45 L CB 1.251 43.526 42.059 0.360 0.000 1.135 45 L HN 0.542 nan 8.230 nan 0.000 0.445 46 E N 2.250 122.602 120.200 0.254 0.000 2.224 46 E HA 0.171 4.530 4.350 0.014 0.000 0.265 46 E C -1.709 175.085 176.600 0.323 0.000 0.878 46 E CA -0.776 55.792 56.400 0.279 0.000 0.759 46 E CB 1.327 31.175 29.700 0.247 0.000 1.164 46 E HN 0.479 nan 8.360 nan 0.000 0.414 47 W N 6.748 128.171 121.300 0.206 0.000 2.345 47 W HA 0.291 4.958 4.660 0.012 0.000 0.308 47 W C 0.004 176.680 176.519 0.262 0.000 1.273 47 W CA -0.206 57.263 57.345 0.208 0.000 1.243 47 W CB 0.517 30.074 29.460 0.163 0.000 1.260 47 W HN 0.662 nan 8.180 nan 0.000 0.509 48 I N 4.455 124.848 120.570 -0.295 0.000 2.556 48 I HA 0.372 4.551 4.170 0.014 0.000 0.251 48 I C 1.398 177.199 176.117 -0.527 0.000 1.105 48 I CA 0.762 61.868 61.300 -0.324 0.000 1.436 48 I CB -0.459 37.249 38.000 -0.487 0.000 1.139 48 I HN 0.518 nan 8.210 nan 0.000 0.438 49 G N -0.460 107.613 108.800 -1.212 0.000 2.325 49 G HA2 0.484 4.452 3.960 0.014 0.000 0.297 49 G HA3 0.484 4.452 3.960 0.014 0.000 0.297 49 G C -1.352 173.102 174.900 -0.743 0.000 1.448 49 G CA -0.098 44.305 45.100 -1.163 0.000 0.838 49 G HN 0.378 nan 8.290 nan 0.000 0.579 50 G N -1.375 107.174 108.800 -0.417 0.000 2.727 50 G HA2 0.868 4.837 3.960 0.014 0.000 0.289 50 G HA3 0.868 4.837 3.960 0.014 0.000 0.289 50 G C -0.770 173.909 174.900 -0.368 0.000 1.418 50 G CA 0.166 45.095 45.100 -0.285 0.000 0.818 50 G HN 1.361 nan 8.290 nan 0.000 0.486 51 I N -1.064 119.119 120.570 -0.645 0.000 4.133 51 I HA 0.669 4.848 4.170 0.014 0.000 0.249 51 I C -2.047 173.797 176.117 -0.455 0.000 1.015 51 I CA -1.716 59.366 61.300 -0.364 0.000 1.470 51 I CB 2.674 40.545 38.000 -0.214 0.000 1.230 51 I HN 0.385 nan 8.210 nan 0.000 0.396 52 P HA 0.219 nan 4.420 nan 0.000 0.463 52 P C 0.304 177.587 177.300 -0.030 0.000 1.245 52 P CA 0.199 63.174 63.100 -0.209 0.000 1.854 52 P CB 1.523 32.846 31.700 -0.628 0.000 1.501 53 T N -0.732 113.826 114.554 0.006 0.000 2.814 53 T HA -0.002 4.357 4.350 0.014 0.000 0.254 53 T C 1.917 176.641 174.700 0.041 0.000 1.037 53 T CA 1.653 63.779 62.100 0.043 0.000 1.143 53 T CB -0.666 68.229 68.868 0.045 0.000 0.866 53 T HN -0.047 nan 8.240 nan 0.000 0.431 54 S N 0.135 115.858 115.700 0.039 0.000 2.387 54 S HA 0.202 4.681 4.470 0.014 0.000 0.226 54 S C 2.104 176.729 174.600 0.042 0.000 1.026 54 S CA 1.056 59.282 58.200 0.043 0.000 0.972 54 S CB -0.527 62.704 63.200 0.053 0.000 0.814 54 S HN 0.788 nan 8.310 nan 0.000 0.477 55 G N 0.828 109.648 108.800 0.034 0.000 2.234 55 G HA2 -0.197 3.771 3.960 0.014 0.000 0.260 55 G HA3 -0.197 3.771 3.960 0.014 0.000 0.260 55 G C 0.309 175.237 174.900 0.046 0.000 0.987 55 G CA 0.011 45.134 45.100 0.038 0.000 0.625 55 G HN 0.866 nan 8.290 nan 0.000 0.532 56 G N 0.360 109.194 108.800 0.057 0.000 2.403 56 G HA2 0.656 4.624 3.960 0.014 0.000 0.259 56 G HA3 0.656 4.624 3.960 0.014 0.000 0.259 56 G C 0.327 175.271 174.900 0.073 0.000 1.244 56 G CA 1.114 46.258 45.100 0.073 0.000 0.849 56 G HN 1.488 nan 8.290 nan 0.000 0.532 57 S N 1.444 117.176 115.700 0.055 0.000 2.751 57 S HA 0.745 5.224 4.470 0.014 0.000 0.310 57 S C -0.600 173.952 174.600 -0.079 0.000 1.128 57 S CA -1.162 57.005 58.200 -0.055 0.000 0.931 57 S CB 2.210 65.300 63.200 -0.182 0.000 1.177 57 S HN 0.611 nan 8.310 nan 0.000 0.530 58 N N -0.412 118.097 118.700 -0.318 0.000 2.367 58 N HA 0.528 5.277 4.740 0.014 0.000 0.278 58 N C -2.034 173.243 175.510 -0.389 0.000 1.117 58 N CA -0.317 52.678 53.050 -0.091 0.000 0.867 58 N CB 1.482 40.108 38.487 0.232 0.000 1.649 58 N HN 0.570 nan 8.380 nan 0.000 0.479 59 F N -0.062 120.047 119.950 0.265 0.000 2.577 59 F HA 0.365 4.900 4.527 0.013 0.000 0.318 59 F C 0.757 176.790 175.800 0.389 0.000 1.065 59 F CA -1.001 57.132 58.000 0.222 0.000 0.929 59 F CB 1.116 40.207 39.000 0.153 0.000 1.237 59 F HN 0.277 nan 8.300 nan 0.000 0.468 60 N N 1.644 120.721 118.700 0.629 0.000 2.468 60 N HA -0.037 4.711 4.740 0.014 0.000 0.265 60 N C 0.978 176.700 175.510 0.354 0.000 1.199 60 N CA 0.372 53.757 53.050 0.559 0.000 0.928 60 N CB 1.054 39.942 38.487 0.668 0.000 1.059 60 N HN 0.734 nan 8.380 nan 0.000 0.467 61 E N 3.620 123.949 120.200 0.214 0.000 2.114 61 E HA -0.259 4.100 4.350 0.014 0.000 0.199 61 E C 1.387 177.976 176.600 -0.020 0.000 1.008 61 E CA 1.625 58.083 56.400 0.097 0.000 0.810 61 E CB 0.004 29.742 29.700 0.064 0.000 0.739 61 E HN 0.699 nan 8.360 nan 0.000 0.456 62 K N -1.148 119.160 120.400 -0.153 0.000 2.160 62 K HA -0.181 4.147 4.320 0.014 0.000 0.206 62 K C 0.902 177.184 176.600 -0.531 0.000 1.047 62 K CA 1.595 57.627 56.287 -0.427 0.000 0.930 62 K CB -0.158 31.916 32.500 -0.710 0.000 0.720 62 K HN 0.247 nan 8.250 nan 0.000 0.450 63 F N -0.027 119.967 119.950 0.074 0.000 2.682 63 F HA 0.175 4.710 4.527 0.013 0.000 0.308 63 F C 1.693 177.457 175.800 -0.061 0.000 1.093 63 F CA -0.492 57.525 58.000 0.028 0.000 1.244 63 F CB 0.230 39.273 39.000 0.071 0.000 1.052 63 F HN -0.080 nan 8.300 nan 0.000 0.573 64 K N 1.348 121.789 120.400 0.069 0.000 2.071 64 K HA -0.293 4.036 4.320 0.014 0.000 0.217 64 K C 1.533 178.026 176.600 -0.179 0.000 1.054 64 K CA 2.477 58.711 56.287 -0.089 0.000 0.937 64 K CB -0.656 31.836 32.500 -0.014 0.000 0.719 64 K HN 0.354 nan 8.250 nan 0.000 0.454 65 T N -1.859 112.641 114.554 -0.090 0.000 3.086 65 T HA 0.162 4.520 4.350 0.014 0.000 0.250 65 T C 1.241 175.896 174.700 -0.076 0.000 1.074 65 T CA 0.062 62.107 62.100 -0.092 0.000 0.988 65 T CB -0.025 68.810 68.868 -0.054 0.000 0.988 65 T HN 0.557 nan 8.240 nan 0.000 0.530 66 R N -0.334 120.136 120.500 -0.050 0.000 2.541 66 R HA 0.519 4.868 4.340 0.014 0.000 0.332 66 R C -0.725 175.550 176.300 -0.042 0.000 0.951 66 R CA -0.375 55.711 56.100 -0.023 0.000 1.136 66 R CB 0.534 30.856 30.300 0.037 0.000 1.449 66 R HN 0.231 nan 8.270 nan 0.000 0.531 67 V N 1.960 121.823 119.914 -0.084 0.000 2.604 67 V HA 0.468 4.596 4.120 0.014 0.000 0.305 67 V C -0.200 175.792 176.094 -0.170 0.000 1.043 67 V CA -0.543 61.693 62.300 -0.108 0.000 0.888 67 V CB 2.053 33.859 31.823 -0.028 0.000 0.995 67 V HN 0.404 nan 8.190 nan 0.000 0.429 68 T N 2.746 117.246 114.554 -0.089 0.000 2.887 68 T HA 0.820 5.178 4.350 0.014 0.000 0.288 68 T C -0.823 173.925 174.700 0.079 0.000 1.021 68 T CA -0.623 61.486 62.100 0.015 0.000 1.000 68 T CB 1.697 70.548 68.868 -0.028 0.000 1.034 68 T HN 0.377 nan 8.240 nan 0.000 0.467 69 I N 2.825 123.531 120.570 0.228 0.000 2.498 69 I HA 0.546 4.725 4.170 0.014 0.000 0.290 69 I C 0.237 176.432 176.117 0.129 0.000 1.032 69 I CA -0.785 60.579 61.300 0.106 0.000 1.073 69 I CB 2.366 40.400 38.000 0.055 0.000 1.251 69 I HN 1.051 nan 8.210 nan 0.000 0.426 70 T N 2.019 116.673 114.554 0.165 0.000 2.804 70 T HA 0.919 5.277 4.350 0.014 0.000 0.290 70 T C -0.920 173.941 174.700 0.269 0.000 1.099 70 T CA -0.985 61.224 62.100 0.181 0.000 1.011 70 T CB 2.457 71.405 68.868 0.134 0.000 1.291 70 T HN 0.775 nan 8.240 nan 0.000 0.523 71 A N 0.918 123.896 122.820 0.263 0.000 2.491 71 A HA 0.624 4.953 4.320 0.014 0.000 0.293 71 A C -1.662 176.155 177.584 0.388 0.000 1.047 71 A CA -0.706 51.517 52.037 0.310 0.000 0.735 71 A CB 1.557 20.588 19.000 0.052 0.000 1.281 71 A HN 0.901 nan 8.150 nan 0.000 0.398 72 D N 1.923 122.600 120.400 0.463 0.000 2.373 72 D HA 0.372 5.020 4.640 0.014 0.000 0.227 72 D C 0.846 177.258 176.300 0.186 0.000 1.091 72 D CA -0.073 54.099 54.000 0.288 0.000 0.840 72 D CB 1.205 42.170 40.800 0.276 0.000 1.060 72 D HN 0.550 nan 8.370 nan 0.000 0.502 73 E N 1.374 121.679 120.200 0.176 0.000 2.028 73 E HA -0.153 4.205 4.350 0.014 0.000 0.191 73 E C 1.683 178.256 176.600 -0.045 0.000 0.988 73 E CA 1.404 57.880 56.400 0.128 0.000 0.799 73 E CB 0.270 30.054 29.700 0.139 0.000 0.755 73 E HN 0.602 nan 8.360 nan 0.000 0.447 74 S N 0.132 115.822 115.700 -0.018 0.000 2.402 74 S HA -0.135 4.343 4.470 0.014 0.000 0.229 74 S C 2.017 176.560 174.600 -0.094 0.000 1.021 74 S CA 1.182 59.356 58.200 -0.043 0.000 0.974 74 S CB -0.140 63.052 63.200 -0.013 0.000 0.800 74 S HN 0.242 nan 8.310 nan 0.000 0.484 75 S N 1.077 116.711 115.700 -0.110 0.000 2.556 75 S HA 0.146 4.625 4.470 0.014 0.000 0.216 75 S C 0.786 175.202 174.600 -0.307 0.000 0.970 75 S CA 0.354 58.468 58.200 -0.144 0.000 0.912 75 S CB -0.946 62.217 63.200 -0.063 0.000 0.790 75 S HN 0.927 nan 8.310 nan 0.000 0.504 76 T N -0.124 114.093 114.554 -0.561 0.000 3.361 76 T HA -0.179 4.180 4.350 0.014 0.000 0.417 76 T C -0.075 174.090 174.700 -0.891 0.000 0.769 76 T CA 1.059 62.330 62.100 -1.382 0.000 2.085 76 T CB -2.794 65.284 68.868 -1.316 0.000 1.689 76 T HN 0.499 nan 8.240 nan 0.000 0.639 77 T N 1.466 115.781 114.554 -0.398 0.000 2.893 77 T HA 0.806 5.165 4.350 0.014 0.000 0.291 77 T C 0.029 174.681 174.700 -0.079 0.000 1.028 77 T CA -0.252 61.703 62.100 -0.242 0.000 0.995 77 T CB 1.993 70.699 68.868 -0.269 0.000 1.051 77 T HN 1.091 nan 8.240 nan 0.000 0.470 78 A N 2.107 124.779 122.820 -0.246 0.000 2.380 78 A HA 0.898 5.226 4.320 0.014 0.000 0.315 78 A C -1.811 175.669 177.584 -0.172 0.000 1.101 78 A CA -0.746 51.252 52.037 -0.066 0.000 0.771 78 A CB 1.035 20.012 19.000 -0.040 0.000 1.287 78 A HN 0.802 nan 8.150 nan 0.000 0.436 79 Y N 0.122 120.623 120.300 0.335 0.000 2.553 79 Y HA 0.731 5.289 4.550 0.014 0.000 0.347 79 Y C -0.086 175.670 175.900 -0.239 0.000 1.019 79 Y CA -0.775 57.390 58.100 0.108 0.000 1.032 79 Y CB 2.392 40.850 38.460 -0.005 0.000 1.284 79 Y HN 0.673 nan 8.280 nan 0.000 0.466 80 M N 2.457 121.710 119.600 -0.578 0.000 2.324 80 M HA 0.428 4.916 4.480 0.014 0.000 0.288 80 M C -1.896 174.085 176.300 -0.532 0.000 1.097 80 M CA -0.274 54.502 55.300 -0.874 0.000 0.928 80 M CB 2.499 33.879 32.600 -2.034 0.000 1.648 80 M HN 0.971 nan 8.290 nan 0.000 0.460 81 E N 4.167 124.157 120.200 -0.351 0.000 2.343 81 E HA 0.837 5.196 4.350 0.014 0.000 0.270 81 E C -2.060 174.390 176.600 -0.250 0.000 0.895 81 E CA -0.664 55.567 56.400 -0.281 0.000 0.767 81 E CB 2.587 32.176 29.700 -0.185 0.000 1.248 81 E HN 0.777 nan 8.360 nan 0.000 0.440 82 L N 2.373 123.601 121.223 0.008 0.000 2.666 82 L HA 0.475 4.824 4.340 0.014 0.000 0.259 82 L C -0.834 176.063 176.870 0.044 0.000 0.919 82 L CA -0.587 54.269 54.840 0.026 0.000 0.927 82 L CB 2.134 44.197 42.059 0.005 0.000 1.423 82 L HN 0.530 nan 8.230 nan 0.000 0.426 83 R N 0.159 120.699 120.500 0.068 0.000 2.854 83 R HA 0.377 4.726 4.340 0.014 0.000 0.271 83 R C 0.876 177.230 176.300 0.089 0.000 0.996 83 R CA -0.383 55.760 56.100 0.071 0.000 0.961 83 R CB 2.135 32.478 30.300 0.073 0.000 1.182 83 R HN 0.711 nan 8.270 nan 0.000 0.479 84 S N 1.160 116.911 115.700 0.084 0.000 2.407 84 S HA -0.181 4.298 4.470 0.014 0.000 0.235 84 S C 1.259 175.927 174.600 0.113 0.000 1.036 84 S CA 2.051 60.310 58.200 0.098 0.000 1.013 84 S CB -0.029 63.221 63.200 0.085 0.000 0.820 84 S HN 0.696 nan 8.310 nan 0.000 0.476 85 E N 0.319 120.585 120.200 0.109 0.000 2.502 85 E HA -0.003 4.355 4.350 0.014 0.000 0.194 85 E C 0.458 177.148 176.600 0.150 0.000 1.062 85 E CA 0.413 56.885 56.400 0.119 0.000 0.867 85 E CB -0.399 29.363 29.700 0.103 0.000 0.888 85 E HN 0.630 nan 8.360 nan 0.000 0.510 86 D N 1.635 122.136 120.400 0.169 0.000 2.349 86 D HA -0.017 4.632 4.640 0.014 0.000 0.215 86 D C -0.061 176.399 176.300 0.265 0.000 1.016 86 D CA 0.332 54.472 54.000 0.233 0.000 0.870 86 D CB 0.065 40.999 40.800 0.223 0.000 0.917 86 D HN 0.032 nan 8.370 nan 0.000 0.524 87 T N 1.903 116.577 114.554 0.201 0.000 2.666 87 T HA 0.272 4.630 4.350 0.014 0.000 0.265 87 T C 0.240 175.055 174.700 0.191 0.000 1.009 87 T CA 0.160 62.381 62.100 0.201 0.000 1.238 87 T CB 0.241 69.209 68.868 0.166 0.000 0.969 87 T HN 0.138 nan 8.240 nan 0.000 0.515 88 A N 3.698 126.659 122.820 0.235 0.000 2.557 88 A HA 0.732 5.060 4.320 0.014 0.000 0.292 88 A C -1.613 176.086 177.584 0.192 0.000 1.139 88 A CA -0.920 51.172 52.037 0.091 0.000 0.665 88 A CB 1.040 19.879 19.000 -0.268 0.000 1.285 88 A HN 0.660 nan 8.150 nan 0.000 0.433 89 F N 1.329 121.266 119.950 -0.021 0.000 2.385 89 F HA 0.672 5.207 4.527 0.015 0.000 0.360 89 F C -1.257 174.550 175.800 0.011 0.000 1.122 89 F CA -0.237 57.798 58.000 0.059 0.000 1.090 89 F CB 0.575 39.598 39.000 0.039 0.000 1.150 89 F HN 0.460 nan 8.300 nan 0.000 0.472 90 Y N 7.087 127.179 120.300 -0.346 0.000 2.330 90 Y HA 0.516 5.076 4.550 0.017 0.000 0.336 90 Y C -0.521 175.220 175.900 -0.265 0.000 1.036 90 Y CA -0.947 57.004 58.100 -0.247 0.000 1.125 90 Y CB 0.989 39.338 38.460 -0.185 0.000 1.194 90 Y HN 0.521 nan 8.280 nan 0.000 0.469 91 F N 0.757 120.703 119.950 -0.006 0.000 2.668 91 F HA 0.697 5.231 4.527 0.012 0.000 0.309 91 F C -0.982 174.676 175.800 -0.238 0.000 1.117 91 F CA -1.860 56.060 58.000 -0.133 0.000 0.951 91 F CB 0.357 39.224 39.000 -0.222 0.000 1.323 91 F HN 0.628 nan 8.300 nan 0.000 0.451 92 c N 1.209 119.549 118.600 -0.432 0.000 2.345 92 c HA 0.979 5.557 4.570 0.014 0.000 0.370 92 c C -0.189 173.669 174.090 -0.386 0.000 1.209 92 c CA 0.403 56.163 56.329 -0.948 0.000 2.133 92 c CB 1.381 42.743 42.510 -1.913 0.000 2.293 92 c HN 1.364 nan 8.230 nan 0.000 0.544 93 T N 0.564 114.719 114.554 -0.666 0.000 2.802 93 T HA 0.742 5.100 4.350 0.014 0.000 0.311 93 T C -1.594 172.656 174.700 -0.751 0.000 1.405 93 T CA -0.675 60.981 62.100 -0.741 0.000 1.016 93 T CB 1.372 69.644 68.868 -0.994 0.000 1.352 93 T HN 1.203 nan 8.240 nan 0.000 0.498 94 R N 1.797 122.017 120.500 -0.467 0.000 2.651 94 R HA 0.795 5.143 4.340 0.014 0.000 0.278 94 R C -1.441 175.020 176.300 0.269 0.000 1.010 94 R CA -1.134 54.925 56.100 -0.068 0.000 0.896 94 R CB 1.719 31.897 30.300 -0.204 0.000 1.211 94 R HN 0.420 nan 8.270 nan 0.000 0.456 95 Q N 1.094 121.193 119.800 0.498 0.000 2.356 95 Q HA 0.373 4.722 4.340 0.014 0.000 0.270 95 Q C -0.352 175.765 176.000 0.196 0.000 1.058 95 Q CA -0.621 55.413 55.803 0.385 0.000 0.802 95 Q CB 2.315 31.215 28.738 0.270 0.000 1.303 95 Q HN 0.947 nan 8.270 nan 0.000 0.444 96 G N 2.101 110.785 108.800 -0.194 0.000 2.353 96 G HA2 0.157 4.126 3.960 0.014 0.000 0.239 96 G HA3 0.157 4.126 3.960 0.014 0.000 0.239 96 G C 0.830 175.337 174.900 -0.655 0.000 1.295 96 G CA -0.129 44.338 45.100 -1.054 0.000 0.884 96 G HN 0.655 nan 8.290 nan 0.000 0.537 97 L N 1.595 122.431 121.223 -0.644 0.000 2.109 97 L HA 0.054 4.403 4.340 0.014 0.000 0.207 97 L C 1.912 178.670 176.870 -0.186 0.000 1.086 97 L CA 0.948 55.643 54.840 -0.241 0.000 0.760 97 L CB -0.078 41.975 42.059 -0.010 0.000 0.910 97 L HN 0.922 nan 8.230 nan 0.000 0.437 98 W N -1.919 119.095 121.300 -0.476 0.000 2.036 98 W HA 0.247 4.916 4.660 0.015 0.000 0.298 98 W C 0.443 176.878 176.519 -0.140 0.000 0.885 98 W CA -0.446 56.750 57.345 -0.248 0.000 1.488 98 W CB -0.542 28.836 29.460 -0.136 0.000 1.079 98 W HN 0.094 nan 8.180 nan 0.000 0.506 99 F N -1.640 118.043 119.950 -0.445 0.000 1.885 99 F HA 0.530 5.065 4.527 0.014 0.000 0.228 99 F C 0.607 176.277 175.800 -0.216 0.000 1.217 99 F CA -0.388 57.405 58.000 -0.345 0.000 1.307 99 F CB -0.813 37.841 39.000 -0.577 0.000 1.822 99 F HN -0.278 nan 8.300 nan 0.000 0.336 100 F N 1.292 121.151 119.950 -0.152 0.000 2.735 100 F HA 0.355 4.892 4.527 0.017 0.000 0.308 100 F C 0.971 176.652 175.800 -0.199 0.000 1.112 100 F CA -0.662 57.258 58.000 -0.134 0.000 1.235 100 F CB -0.160 38.768 39.000 -0.121 0.000 1.027 100 F HN -0.017 nan 8.300 nan 0.000 0.528 101 D N 0.267 120.493 120.400 -0.290 0.000 2.265 101 D HA -0.152 4.496 4.640 0.014 0.000 0.208 101 D C 1.581 177.736 176.300 -0.243 0.000 0.977 101 D CA 1.542 55.343 54.000 -0.330 0.000 0.871 101 D CB -0.216 40.278 40.800 -0.511 0.000 0.925 101 D HN 0.340 nan 8.370 nan 0.000 0.485 102 F N -1.678 118.292 119.950 0.034 0.000 2.732 102 F HA 0.132 4.668 4.527 0.014 0.000 0.303 102 F C 1.784 177.655 175.800 0.119 0.000 1.110 102 F CA -0.913 57.100 58.000 0.021 0.000 1.355 102 F CB -0.163 38.779 39.000 -0.097 0.000 1.081 102 F HN -0.063 nan 8.300 nan 0.000 0.565 103 W N 1.701 123.040 121.300 0.065 0.000 2.338 103 W HA -0.116 4.551 4.660 0.013 0.000 0.304 103 W C 2.308 178.936 176.519 0.181 0.000 1.212 103 W CA 1.966 59.302 57.345 -0.014 0.000 1.264 103 W CB -0.560 28.790 29.460 -0.185 0.000 1.142 103 W HN 0.047 nan 8.180 nan 0.000 0.512 104 G N -0.721 108.294 108.800 0.358 0.000 2.509 104 G HA2 -0.247 3.722 3.960 0.014 0.000 0.218 104 G HA3 -0.247 3.722 3.960 0.014 0.000 0.218 104 G C 1.327 176.308 174.900 0.135 0.000 1.124 104 G CA 0.622 45.855 45.100 0.221 0.000 0.776 104 G HN 0.397 nan 8.290 nan 0.000 0.547 105 Q N 0.135 120.015 119.800 0.134 0.000 2.451 105 Q HA 0.123 4.472 4.340 0.014 0.000 0.206 105 Q C 1.745 177.752 176.000 0.012 0.000 0.947 105 Q CA -0.060 55.784 55.803 0.069 0.000 0.937 105 Q CB 0.246 29.018 28.738 0.058 0.000 1.025 105 Q HN 0.419 nan 8.270 nan 0.000 0.511 106 G N 0.149 108.924 108.800 -0.042 0.000 2.631 106 G HA2 0.182 4.150 3.960 0.014 0.000 0.271 106 G HA3 0.182 4.150 3.960 0.014 0.000 0.271 106 G C -0.489 174.198 174.900 -0.355 0.000 1.302 106 G CA -0.177 44.696 45.100 -0.378 0.000 1.002 106 G HN 0.012 nan 8.290 nan 0.000 0.519 107 T N -0.091 114.165 114.554 -0.498 0.000 2.848 107 T HA 0.445 4.804 4.350 0.014 0.000 0.285 107 T C -0.203 174.454 174.700 -0.072 0.000 0.995 107 T CA -0.241 61.759 62.100 -0.167 0.000 0.970 107 T CB 1.568 70.382 68.868 -0.090 0.000 0.976 107 T HN 0.384 nan 8.240 nan 0.000 0.441 108 T N 3.361 118.029 114.554 0.189 0.000 2.727 108 T HA 0.370 4.729 4.350 0.014 0.000 0.295 108 T C 0.148 174.935 174.700 0.145 0.000 0.915 108 T CA -0.306 61.964 62.100 0.283 0.000 1.066 108 T CB 0.054 69.058 68.868 0.227 0.000 0.891 108 T HN 0.328 nan 8.240 nan 0.000 0.516 109 V N 4.848 124.874 119.914 0.187 0.000 2.370 109 V HA 0.396 4.524 4.120 0.014 0.000 0.279 109 V C 0.500 176.673 176.094 0.133 0.000 1.029 109 V CA -0.718 61.649 62.300 0.113 0.000 0.870 109 V CB 1.562 33.421 31.823 0.059 0.000 0.984 109 V HN 0.840 nan 8.190 nan 0.000 0.451 110 T N 4.454 119.059 114.554 0.084 0.000 2.779 110 T HA 0.483 4.842 4.350 0.014 0.000 0.280 110 T C -0.252 174.524 174.700 0.127 0.000 0.987 110 T CA -0.364 61.800 62.100 0.107 0.000 0.966 110 T CB 1.600 70.498 68.868 0.051 0.000 0.933 110 T HN 0.334 nan 8.240 nan 0.000 0.442 111 V N 3.720 123.720 119.914 0.143 0.000 2.318 111 V HA 0.709 4.837 4.120 0.014 0.000 0.271 111 V C 0.129 176.317 176.094 0.156 0.000 1.030 111 V CA -0.259 62.117 62.300 0.125 0.000 0.844 111 V CB 0.698 32.584 31.823 0.105 0.000 1.015 111 V HN 0.972 nan 8.190 nan 0.000 0.460 112 S N 3.213 119.015 115.700 0.169 0.000 2.552 112 S HA 0.345 4.824 4.470 0.014 0.000 0.272 112 S C 0.441 175.111 174.600 0.117 0.000 1.150 112 S CA -0.165 58.140 58.200 0.175 0.000 0.849 112 S CB 2.169 65.578 63.200 0.349 0.000 1.113 112 S HN 0.457 nan 8.310 nan 0.000 0.458 113 S N 1.431 117.157 115.700 0.043 0.000 2.593 113 S HA 0.392 4.871 4.470 0.014 0.000 0.217 113 S C 0.891 175.464 174.600 -0.046 0.000 0.966 113 S CA 0.318 58.522 58.200 0.006 0.000 0.914 113 S CB -0.206 62.986 63.200 -0.013 0.000 0.776 113 S HN 0.982 nan 8.310 nan 0.000 0.523 114 A N 2.187 124.924 122.820 -0.138 0.000 2.332 114 A HA 0.606 4.934 4.320 0.014 0.000 0.258 114 A C 0.667 178.162 177.584 -0.149 0.000 1.087 114 A CA -0.517 51.317 52.037 -0.338 0.000 0.802 114 A CB 0.311 18.738 19.000 -0.955 0.000 1.042 114 A HN 0.388 nan 8.150 nan 0.000 0.489 115 S N -0.138 115.500 115.700 -0.103 0.000 2.745 115 S HA 0.618 5.096 4.470 0.014 0.000 0.292 115 S C 0.095 174.840 174.600 0.241 0.000 1.133 115 S CA -0.573 57.674 58.200 0.079 0.000 0.998 115 S CB 0.878 64.106 63.200 0.046 0.000 1.087 115 S HN 0.685 nan 8.310 nan 0.000 0.551 116 T N 1.851 116.556 114.554 0.252 0.000 2.919 116 T HA 0.385 4.744 4.350 0.014 0.000 0.302 116 T C -0.156 174.701 174.700 0.262 0.000 1.031 116 T CA -0.147 62.139 62.100 0.310 0.000 1.127 116 T CB 0.111 69.106 68.868 0.212 0.000 0.952 116 T HN 0.599 nan 8.240 nan 0.000 0.540 117 K N 1.461 122.057 120.400 0.327 0.000 2.535 117 K HA 0.510 4.839 4.320 0.014 0.000 0.251 117 K C -0.031 176.721 176.600 0.253 0.000 0.942 117 K CA -0.694 55.735 56.287 0.236 0.000 0.798 117 K CB 1.627 34.237 32.500 0.183 0.000 1.267 117 K HN 0.773 nan 8.250 nan 0.000 0.434 118 G N 3.590 112.504 108.800 0.191 0.000 2.569 118 G HA2 0.356 4.325 3.960 0.014 0.000 0.249 118 G HA3 0.356 4.325 3.960 0.014 0.000 0.249 118 G C -2.458 172.480 174.900 0.063 0.000 1.216 118 G CA -0.855 44.333 45.100 0.148 0.000 0.845 118 G HN 0.417 nan 8.290 nan 0.000 0.568 119 P HA 0.326 nan 4.420 nan 0.000 0.285 119 P C -0.584 176.665 177.300 -0.083 0.000 1.269 119 P CA -0.549 62.548 63.100 -0.004 0.000 0.844 119 P CB 1.747 33.400 31.700 -0.079 0.000 1.094 120 S N -0.047 115.572 115.700 -0.135 0.000 2.541 120 S HA 0.453 4.932 4.470 0.014 0.000 0.283 120 S C 0.023 174.290 174.600 -0.555 0.000 1.196 120 S CA -0.691 57.276 58.200 -0.388 0.000 1.062 120 S CB 0.813 63.704 63.200 -0.515 0.000 1.009 120 S HN 0.242 nan 8.310 nan 0.000 0.502 121 V N 3.078 122.634 119.914 -0.597 0.000 2.357 121 V HA 0.493 4.621 4.120 0.014 0.000 0.284 121 V C -0.943 174.857 176.094 -0.491 0.000 1.018 121 V CA -0.604 61.442 62.300 -0.424 0.000 0.841 121 V CB -0.100 31.581 31.823 -0.237 0.000 0.991 121 V HN 0.787 nan 8.190 nan 0.000 0.437 122 F N 5.820 125.791 119.950 0.035 0.000 2.480 122 F HA 0.640 5.175 4.527 0.013 0.000 0.329 122 F C -2.090 173.747 175.800 0.062 0.000 1.091 122 F CA -2.772 55.255 58.000 0.044 0.000 0.972 122 F CB 2.107 41.135 39.000 0.046 0.000 1.150 122 F HN 0.288 nan 8.300 nan 0.000 0.467 123 P HA 0.212 nan 4.420 nan 0.000 0.279 123 P C -0.988 176.425 177.300 0.188 0.000 1.239 123 P CA -0.249 62.970 63.100 0.198 0.000 0.789 123 P CB 1.244 33.042 31.700 0.164 0.000 0.933 124 L N 2.226 123.563 121.223 0.190 0.000 2.287 124 L HA 0.446 4.795 4.340 0.014 0.000 0.280 124 L C 0.887 177.826 176.870 0.114 0.000 1.055 124 L CA -0.723 54.203 54.840 0.143 0.000 0.863 124 L CB 0.454 42.601 42.059 0.148 0.000 1.245 124 L HN 0.353 nan 8.230 nan 0.000 0.432 125 A N 4.618 127.493 122.820 0.091 0.000 2.440 125 A HA 0.582 4.910 4.320 0.014 0.000 0.251 125 A C -1.725 175.887 177.584 0.046 0.000 1.089 125 A CA -0.989 51.091 52.037 0.072 0.000 0.779 125 A CB -0.373 18.665 19.000 0.064 0.000 1.022 125 A HN 0.471 nan 8.150 nan 0.000 0.492 137 A N 0.766 123.543 122.820 -0.073 0.000 2.359 137 A HA 0.744 5.072 4.320 0.014 0.000 0.303 137 A C -0.496 177.036 177.584 -0.088 0.000 1.066 137 A CA -0.380 51.601 52.037 -0.093 0.000 0.730 137 A CB 0.744 19.722 19.000 -0.036 0.000 1.211 137 A HN 2.182 nan 8.150 nan 0.000 0.439 138 L N 0.379 121.506 121.223 -0.161 0.000 2.257 138 L HA 1.104 5.452 4.340 0.014 0.000 0.257 138 L C 0.056 176.868 176.870 -0.097 0.000 1.033 138 L CA -0.101 54.680 54.840 -0.098 0.000 0.835 138 L CB 1.003 42.997 42.059 -0.109 0.000 1.398 138 L HN 1.257 nan 8.230 nan 0.000 0.429 139 G N -0.846 108.029 108.800 0.125 0.000 2.435 139 G HA2 0.440 4.409 3.960 0.014 0.000 0.296 139 G HA3 0.440 4.409 3.960 0.014 0.000 0.296 139 G C -2.041 173.183 174.900 0.541 0.000 1.240 139 G CA -0.199 45.142 45.100 0.402 0.000 0.872 139 G HN 0.821 nan 8.290 nan 0.000 0.480 140 c N -0.266 118.613 118.600 0.464 0.000 2.535 140 c HA 0.672 5.251 4.570 0.014 0.000 0.319 140 c C -0.368 173.854 174.090 0.220 0.000 1.171 140 c CA -0.589 55.891 56.329 0.252 0.000 1.394 140 c CB 0.567 43.118 42.510 0.068 0.000 1.990 140 c HN 0.834 nan 8.230 nan 0.000 0.466 141 L N 5.001 126.352 121.223 0.214 0.000 2.290 141 L HA 0.651 5.000 4.340 0.014 0.000 0.284 141 L C -0.490 176.483 176.870 0.172 0.000 1.078 141 L CA 0.430 55.402 54.840 0.221 0.000 0.815 141 L CB 0.911 43.127 42.059 0.262 0.000 1.162 141 L HN 0.503 nan 8.230 nan 0.000 0.435 142 V N 6.005 126.008 119.914 0.149 0.000 2.293 142 V HA 0.438 4.567 4.120 0.014 0.000 0.275 142 V C 0.054 176.269 176.094 0.203 0.000 1.021 142 V CA -0.625 61.728 62.300 0.088 0.000 0.815 142 V CB 0.619 32.461 31.823 0.030 0.000 1.025 142 V HN 0.763 nan 8.190 nan 0.000 0.448 143 K N 2.794 123.303 120.400 0.182 0.000 2.259 143 K HA 0.531 4.860 4.320 0.014 0.000 0.252 143 K C -0.813 175.918 176.600 0.218 0.000 0.936 143 K CA -0.491 55.940 56.287 0.240 0.000 0.810 143 K CB 1.168 33.853 32.500 0.307 0.000 1.143 143 K HN 0.589 nan 8.250 nan 0.000 0.427 144 D N 1.535 122.041 120.400 0.177 0.000 2.885 144 D HA -0.169 4.479 4.640 0.014 0.000 0.228 144 D C -1.356 175.028 176.300 0.141 0.000 1.091 144 D CA 1.094 55.162 54.000 0.114 0.000 0.763 144 D CB -1.667 39.205 40.800 0.120 0.000 1.092 144 D HN 0.498 nan 8.370 nan 0.000 0.439 145 Y N -1.456 118.875 120.300 0.052 0.000 2.587 145 Y HA 0.817 5.375 4.550 0.013 0.000 0.337 145 Y C -0.978 175.056 175.900 0.224 0.000 1.065 145 Y CA -1.731 56.361 58.100 -0.013 0.000 1.126 145 Y CB 1.484 39.708 38.460 -0.392 0.000 1.279 145 Y HN -0.060 nan 8.280 nan 0.000 0.489 146 F N 3.453 123.526 119.950 0.204 0.000 2.635 146 F HA 0.640 5.175 4.527 0.013 0.000 0.314 146 F C -2.928 173.135 175.800 0.438 0.000 1.119 146 F CA -2.133 56.037 58.000 0.284 0.000 1.000 146 F CB 2.353 41.444 39.000 0.151 0.000 1.278 146 F HN 0.446 nan 8.300 nan 0.000 0.446 147 P HA 0.223 nan 4.420 nan 0.000 0.328 147 P C -0.932 176.363 177.300 -0.009 0.000 1.305 147 P CA -0.206 62.465 63.100 -0.716 0.000 0.745 147 P CB 0.947 32.239 31.700 -0.680 0.000 1.462 148 E N 0.073 120.141 120.200 -0.221 0.000 2.374 148 E HA 0.273 4.631 4.350 0.014 0.000 0.260 148 E C -1.835 174.758 176.600 -0.012 0.000 1.101 148 E CA -1.091 55.245 56.400 -0.106 0.000 0.907 148 E CB -0.095 29.416 29.700 -0.315 0.000 1.014 148 E HN 0.391 nan 8.360 nan 0.000 0.427 149 P HA 0.279 nan 4.420 nan 0.000 0.292 149 P C -0.777 176.541 177.300 0.031 0.000 1.304 149 P CA -0.617 62.490 63.100 0.012 0.000 0.848 149 P CB 1.042 32.722 31.700 -0.034 0.000 1.260 150 V N -3.788 116.060 119.914 -0.110 0.000 2.769 150 V HA 0.732 4.861 4.120 0.014 0.000 0.312 150 V C -0.296 175.730 176.094 -0.112 0.000 1.058 150 V CA -0.449 61.737 62.300 -0.191 0.000 0.952 150 V CB 1.269 32.800 31.823 -0.486 0.000 1.019 150 V HN 0.460 nan 8.190 nan 0.000 0.445 151 T N 2.921 117.416 114.554 -0.099 0.000 2.794 151 T HA 0.670 5.029 4.350 0.014 0.000 0.280 151 T C -0.412 174.229 174.700 -0.097 0.000 0.987 151 T CA -0.289 61.765 62.100 -0.076 0.000 0.993 151 T CB 1.430 70.263 68.868 -0.059 0.000 0.939 151 T HN 0.705 nan 8.240 nan 0.000 0.449 152 V N 2.717 122.582 119.914 -0.081 0.000 2.555 152 V HA 0.719 4.847 4.120 0.014 0.000 0.302 152 V C 0.008 176.039 176.094 -0.106 0.000 1.038 152 V CA -0.586 61.640 62.300 -0.123 0.000 0.887 152 V CB 2.073 33.836 31.823 -0.100 0.000 0.991 152 V HN 0.896 nan 8.190 nan 0.000 0.434 153 S N 2.154 117.734 115.700 -0.200 0.000 2.569 153 S HA 0.695 5.174 4.470 0.014 0.000 0.280 153 S C -1.846 172.592 174.600 -0.271 0.000 1.111 153 S CA -0.562 57.567 58.200 -0.119 0.000 0.887 153 S CB 1.500 64.657 63.200 -0.072 0.000 1.095 153 S HN 0.607 nan 8.310 nan 0.000 0.476 154 W N 2.166 123.477 121.300 0.017 0.000 2.587 154 W HA 0.454 5.121 4.660 0.013 0.000 0.324 154 W C 0.235 176.785 176.519 0.052 0.000 1.040 154 W CA -0.405 56.969 57.345 0.049 0.000 1.222 154 W CB 0.619 30.118 29.460 0.066 0.000 1.381 154 W HN 0.718 nan 8.180 nan 0.000 0.483 155 N N 1.938 120.785 118.700 0.245 0.000 2.716 155 N HA -0.252 4.496 4.740 0.014 0.000 0.250 155 N C 0.250 175.803 175.510 0.073 0.000 1.033 155 N CA 1.697 54.829 53.050 0.136 0.000 0.727 155 N CB -1.732 36.842 38.487 0.144 0.000 0.950 155 N HN 0.546 nan 8.380 nan 0.000 0.541 156 S N -3.391 112.330 115.700 0.035 0.000 3.476 156 S HA -0.155 4.324 4.470 0.014 0.000 0.309 156 S C 1.292 175.906 174.600 0.024 0.000 1.222 156 S CA 1.788 59.994 58.200 0.010 0.000 0.922 156 S CB -1.621 61.581 63.200 0.002 0.000 1.023 156 S HN 1.768 nan 8.310 nan 0.000 0.591 157 G N -0.615 108.217 108.800 0.053 0.000 2.159 157 G HA2 -0.027 3.941 3.960 0.014 0.000 0.227 157 G HA3 -0.027 3.941 3.960 0.014 0.000 0.227 157 G C 0.840 175.774 174.900 0.056 0.000 0.986 157 G CA 0.923 46.055 45.100 0.054 0.000 0.651 157 G HN 1.602 nan 8.290 nan 0.000 0.523 158 A N -0.359 122.501 122.820 0.066 0.000 1.855 158 A HA 0.452 4.781 4.320 0.014 0.000 0.215 158 A C 1.429 179.057 177.584 0.074 0.000 1.191 158 A CA 1.351 53.422 52.037 0.056 0.000 0.613 158 A CB -0.079 18.949 19.000 0.046 0.000 0.829 158 A HN 0.916 nan 8.150 nan 0.000 0.442 159 L N -0.525 120.773 121.223 0.126 0.000 2.371 159 L HA 0.318 4.667 4.340 0.014 0.000 0.272 159 L C 0.820 177.751 176.870 0.101 0.000 1.124 159 L CA 0.453 55.375 54.840 0.136 0.000 0.816 159 L CB 1.674 43.879 42.059 0.243 0.000 1.129 159 L HN 0.421 nan 8.230 nan 0.000 0.448 160 T N 0.092 114.664 114.554 0.030 0.000 3.764 160 T HA 0.015 4.374 4.350 0.014 0.000 0.300 160 T C 0.293 174.951 174.700 -0.069 0.000 0.943 160 T CA -0.172 61.926 62.100 -0.003 0.000 1.151 160 T CB 0.240 69.109 68.868 0.000 0.000 1.116 160 T HN 0.535 nan 8.240 nan 0.000 0.483 161 S N 1.255 116.912 115.700 -0.072 0.000 2.525 161 S HA 0.429 4.908 4.470 0.014 0.000 0.285 161 S C 1.310 175.809 174.600 -0.168 0.000 1.283 161 S CA 0.860 58.997 58.200 -0.105 0.000 1.072 161 S CB 0.524 63.681 63.200 -0.072 0.000 0.867 161 S HN 0.947 nan 8.310 nan 0.000 0.492 162 G N 1.943 110.607 108.800 -0.226 0.000 2.157 162 G HA2 -0.229 3.740 3.960 0.014 0.000 0.248 162 G HA3 -0.229 3.740 3.960 0.014 0.000 0.248 162 G C 0.041 174.686 174.900 -0.425 0.000 0.979 162 G CA -0.082 44.841 45.100 -0.294 0.000 0.650 162 G HN 0.701 nan 8.290 nan 0.000 0.529 163 V N 2.455 122.124 119.914 -0.408 0.000 2.498 163 V HA 0.522 4.651 4.120 0.014 0.000 0.279 163 V C 0.145 175.946 176.094 -0.489 0.000 1.048 163 V CA -0.556 61.528 62.300 -0.360 0.000 0.967 163 V CB 1.327 33.063 31.823 -0.144 0.000 0.988 163 V HN 0.346 nan 8.190 nan 0.000 0.473 164 H N 2.320 121.293 119.070 -0.163 0.000 2.727 164 H HA 0.384 4.949 4.556 0.015 0.000 0.330 164 H C -0.439 174.708 175.328 -0.300 0.000 0.986 164 H CA -0.436 55.433 56.048 -0.298 0.000 1.251 164 H CB 1.911 31.401 29.762 -0.454 0.000 1.493 164 H HN 0.534 nan 8.280 nan 0.000 0.515 165 T N 5.205 119.687 114.554 -0.121 0.000 2.770 165 T HA 0.269 4.627 4.350 0.014 0.000 0.297 165 T C 0.414 175.049 174.700 -0.108 0.000 0.997 165 T CA -0.487 61.592 62.100 -0.036 0.000 0.949 165 T CB -0.067 68.832 68.868 0.051 0.000 0.941 165 T HN 0.190 nan 8.240 nan 0.000 0.457 166 F N 3.753 123.774 119.950 0.119 0.000 2.459 166 F HA 0.329 4.862 4.527 0.010 0.000 0.346 166 F C -1.539 174.314 175.800 0.088 0.000 1.128 166 F CA -2.114 55.941 58.000 0.092 0.000 1.268 166 F CB 0.047 39.098 39.000 0.085 0.000 1.161 166 F HN 0.335 nan 8.300 nan 0.000 0.583 167 P HA 0.103 nan 4.420 nan 0.000 0.266 167 P C -0.855 176.569 177.300 0.208 0.000 1.195 167 P CA -0.184 63.024 63.100 0.180 0.000 0.768 167 P CB 0.454 32.246 31.700 0.154 0.000 0.838 168 A N 2.776 125.701 122.820 0.174 0.000 2.406 168 A HA 0.376 4.705 4.320 0.014 0.000 0.243 168 A C -0.237 177.511 177.584 0.272 0.000 1.082 168 A CA 0.020 52.194 52.037 0.229 0.000 0.786 168 A CB 0.081 19.164 19.000 0.137 0.000 1.029 168 A HN 0.378 nan 8.150 nan 0.000 0.495 169 V N 2.446 122.532 119.914 0.288 0.000 2.588 169 V HA 0.280 4.409 4.120 0.014 0.000 0.304 169 V C 0.070 176.236 176.094 0.121 0.000 1.042 169 V CA -0.582 61.844 62.300 0.209 0.000 0.877 169 V CB 1.636 33.521 31.823 0.104 0.000 0.996 169 V HN 0.816 nan 8.190 nan 0.000 0.425 170 L N 4.402 125.609 121.223 -0.027 0.000 2.500 170 L HA 0.232 4.580 4.340 0.014 0.000 0.272 170 L C 0.511 177.282 176.870 -0.165 0.000 1.149 170 L CA 0.223 54.860 54.840 -0.338 0.000 0.897 170 L CB 0.738 42.614 42.059 -0.306 0.000 1.178 170 L HN 0.760 nan 8.230 nan 0.000 0.473 171 Q N 1.658 121.354 119.800 -0.173 0.000 2.312 171 Q HA 0.040 4.389 4.340 0.014 0.000 0.236 171 Q C 1.177 177.118 176.000 -0.098 0.000 0.965 171 Q CA -0.166 55.580 55.803 -0.096 0.000 0.894 171 Q CB 1.539 30.235 28.738 -0.071 0.000 1.225 171 Q HN 0.705 nan 8.270 nan 0.000 0.478 172 S N 0.614 116.275 115.700 -0.064 0.000 2.413 172 S HA -0.219 4.260 4.470 0.014 0.000 0.237 172 S C 1.618 176.176 174.600 -0.070 0.000 1.044 172 S CA 2.101 60.267 58.200 -0.058 0.000 1.024 172 S CB -0.237 62.940 63.200 -0.040 0.000 0.829 172 S HN 0.740 nan 8.310 nan 0.000 0.475 173 S N -0.499 115.156 115.700 -0.076 0.000 2.561 173 S HA 0.323 4.801 4.470 0.014 0.000 0.225 173 S C 1.592 176.120 174.600 -0.120 0.000 0.977 173 S CA 0.926 59.078 58.200 -0.081 0.000 0.926 173 S CB -0.444 62.720 63.200 -0.061 0.000 0.769 173 S HN 1.335 nan 8.310 nan 0.000 0.533 174 G N 0.396 109.104 108.800 -0.154 0.000 2.157 174 G HA2 -0.211 3.758 3.960 0.014 0.000 0.248 174 G HA3 -0.211 3.758 3.960 0.014 0.000 0.248 174 G C -0.144 174.602 174.900 -0.256 0.000 0.979 174 G CA 0.329 45.301 45.100 -0.214 0.000 0.650 174 G HN 0.543 nan 8.290 nan 0.000 0.529 175 L N -0.729 120.370 121.223 -0.208 0.000 2.322 175 L HA 0.729 5.078 4.340 0.014 0.000 0.269 175 L C 0.442 177.128 176.870 -0.306 0.000 1.012 175 L CA -1.633 53.112 54.840 -0.160 0.000 0.815 175 L CB 1.092 43.111 42.059 -0.066 0.000 1.295 175 L HN 0.066 nan 8.230 nan 0.000 0.438 176 Y N -0.015 120.114 120.300 -0.285 0.000 2.316 176 Y HA 0.475 5.033 4.550 0.012 0.000 0.324 176 Y C 0.519 176.195 175.900 -0.374 0.000 1.267 176 Y CA 0.201 58.027 58.100 -0.457 0.000 1.311 176 Y CB 1.869 39.767 38.460 -0.936 0.000 1.267 176 Y HN 0.480 nan 8.280 nan 0.000 0.516 177 S N 2.200 117.955 115.700 0.091 0.000 2.541 177 S HA 0.797 5.275 4.470 0.014 0.000 0.271 177 S C -1.841 172.916 174.600 0.260 0.000 1.133 177 S CA -0.637 57.679 58.200 0.194 0.000 0.876 177 S CB 0.667 63.942 63.200 0.125 0.000 1.105 177 S HN 0.587 nan 8.310 nan 0.000 0.470 178 L N 0.671 122.067 121.223 0.290 0.000 2.630 178 L HA 0.939 5.287 4.340 0.014 0.000 0.258 178 L C -0.760 176.252 176.870 0.237 0.000 1.072 178 L CA -0.568 54.425 54.840 0.255 0.000 0.885 178 L CB 1.298 43.526 42.059 0.282 0.000 1.502 178 L HN 0.443 nan 8.230 nan 0.000 0.406 179 S N -0.280 115.590 115.700 0.283 0.000 2.568 179 S HA 0.855 5.334 4.470 0.014 0.000 0.293 179 S C -1.063 173.787 174.600 0.417 0.000 1.089 179 S CA -0.547 57.840 58.200 0.312 0.000 0.945 179 S CB 1.710 65.067 63.200 0.262 0.000 1.077 179 S HN 0.912 nan 8.310 nan 0.000 0.485 180 S N 1.524 117.446 115.700 0.370 0.000 2.571 180 S HA 0.799 5.278 4.470 0.014 0.000 0.284 180 S C -0.829 174.040 174.600 0.448 0.000 1.128 180 S CA -0.568 57.865 58.200 0.389 0.000 0.970 180 S CB 0.530 63.952 63.200 0.370 0.000 1.039 180 S HN 0.783 nan 8.310 nan 0.000 0.485 181 V N 1.749 121.825 119.914 0.270 0.000 3.158 181 V HA 1.018 5.146 4.120 0.014 0.000 0.311 181 V C -1.032 174.928 176.094 -0.223 0.000 1.181 181 V CA -0.781 61.561 62.300 0.069 0.000 1.054 181 V CB 1.541 33.451 31.823 0.144 0.000 1.085 181 V HN 0.758 nan 8.190 nan 0.000 0.446 182 V N 0.055 119.737 119.914 -0.386 0.000 3.098 182 V HA 0.640 4.769 4.120 0.014 0.000 0.294 182 V C -0.290 175.573 176.094 -0.385 0.000 1.351 182 V CA 0.114 62.119 62.300 -0.491 0.000 0.999 182 V CB 2.260 33.572 31.823 -0.852 0.000 1.104 182 V HN 1.332 nan 8.190 nan 0.000 0.438 183 T N 0.672 115.051 114.554 -0.292 0.000 2.859 183 T HA 0.929 5.288 4.350 0.014 0.000 0.281 183 T C -0.451 174.095 174.700 -0.256 0.000 1.005 183 T CA -0.550 61.416 62.100 -0.224 0.000 1.025 183 T CB 1.689 70.482 68.868 -0.125 0.000 0.977 183 T HN 1.240 nan 8.240 nan 0.000 0.458 184 V N -0.535 119.237 119.914 -0.237 0.000 3.165 184 V HA 0.827 4.955 4.120 0.014 0.000 0.309 184 V C -2.561 173.474 176.094 -0.098 0.000 1.267 184 V CA -2.167 60.024 62.300 -0.181 0.000 1.067 184 V CB 0.766 32.421 31.823 -0.279 0.000 1.082 184 V HN 0.900 nan 8.190 nan 0.000 0.451 193 T N 2.757 117.096 114.554 -0.357 0.000 2.823 193 T HA 0.752 5.111 4.350 0.014 0.000 0.279 193 T C -1.457 173.023 174.700 -0.366 0.000 0.998 193 T CA -0.066 61.895 62.100 -0.233 0.000 0.994 193 T CB 0.436 69.250 68.868 -0.090 0.000 0.960 193 T HN 0.441 nan 8.240 nan 0.000 0.448 194 Y N 4.270 124.638 120.300 0.113 0.000 2.328 194 Y HA 0.591 5.150 4.550 0.015 0.000 0.333 194 Y C 0.131 176.200 175.900 0.282 0.000 0.958 194 Y CA -0.890 57.334 58.100 0.207 0.000 1.167 194 Y CB 1.205 39.769 38.460 0.174 0.000 1.151 194 Y HN 0.513 nan 8.280 nan 0.000 0.470 195 I N 2.564 123.369 120.570 0.392 0.000 2.441 195 I HA 0.313 4.491 4.170 0.014 0.000 0.295 195 I C -0.548 175.528 176.117 -0.069 0.000 0.994 195 I CA -0.706 60.694 61.300 0.167 0.000 1.144 195 I CB 1.513 39.545 38.000 0.054 0.000 1.314 195 I HN 0.556 nan 8.210 nan 0.000 0.445 196 c N 4.936 123.316 118.600 -0.367 0.000 2.499 196 c HA 0.268 4.846 4.570 0.014 0.000 0.386 196 c C 0.214 174.049 174.090 -0.425 0.000 1.293 196 c CA -0.370 55.509 56.329 -0.749 0.000 1.884 196 c CB -0.967 41.206 42.510 -0.562 0.000 2.509 196 c HN 0.731 nan 8.230 nan 0.000 0.566 197 N N 3.248 121.687 118.700 -0.435 0.000 2.564 197 N HA 0.453 5.201 4.740 0.014 0.000 0.248 197 N C -1.288 174.078 175.510 -0.239 0.000 0.986 197 N CA -0.420 52.478 53.050 -0.252 0.000 0.921 197 N CB 1.385 39.770 38.487 -0.169 0.000 1.136 197 N HN 0.372 nan 8.380 nan 0.000 0.509 198 V N 2.549 122.341 119.914 -0.203 0.000 2.384 198 V HA 0.417 4.546 4.120 0.014 0.000 0.287 198 V C -0.349 175.667 176.094 -0.131 0.000 1.020 198 V CA -0.866 61.327 62.300 -0.178 0.000 0.850 198 V CB 0.945 32.654 31.823 -0.190 0.000 0.987 198 V HN 0.786 nan 8.190 nan 0.000 0.436 199 N N 1.406 120.040 118.700 -0.110 0.000 2.225 199 N HA 0.448 5.196 4.740 0.014 0.000 0.298 199 N C -1.008 174.481 175.510 -0.036 0.000 1.076 199 N CA -0.911 52.097 53.050 -0.071 0.000 0.792 199 N CB 1.986 40.437 38.487 -0.060 0.000 1.498 199 N HN 0.725 nan 8.380 nan 0.000 0.474 200 H N 1.993 120.979 119.070 -0.140 0.000 2.786 200 H HA 0.241 4.805 4.556 0.014 0.000 0.284 200 H C 0.019 175.302 175.328 -0.074 0.000 1.104 200 H CA -0.559 55.405 56.048 -0.141 0.000 1.339 200 H CB 0.946 30.606 29.762 -0.169 0.000 1.427 200 H HN 0.692 nan 8.280 nan 0.000 0.497 201 K N 3.127 123.379 120.400 -0.248 0.000 2.074 201 K HA -0.108 4.220 4.320 0.014 0.000 0.209 201 K C -0.991 175.455 176.600 -0.256 0.000 1.048 201 K CA 1.480 57.645 56.287 -0.203 0.000 0.926 201 K CB -0.587 31.825 32.500 -0.148 0.000 0.713 201 K HN 0.478 nan 8.250 nan 0.000 0.444 202 P HA -0.111 nan 4.420 nan 0.000 0.226 202 P C 0.681 177.909 177.300 -0.119 0.000 1.146 202 P CA 1.300 64.241 63.100 -0.265 0.000 0.773 202 P CB 0.127 31.656 31.700 -0.286 0.000 0.772 203 S N -3.446 112.199 115.700 -0.092 0.000 2.701 203 S HA 0.131 4.609 4.470 0.014 0.000 0.242 203 S C 0.637 175.257 174.600 0.033 0.000 1.025 203 S CA -0.460 57.776 58.200 0.060 0.000 1.016 203 S CB -1.138 62.201 63.200 0.232 0.000 0.977 203 S HN 0.045 nan 8.310 nan 0.000 0.546 204 N N 1.489 120.179 118.700 -0.017 0.000 2.716 204 N HA -0.128 4.621 4.740 0.014 0.000 0.250 204 N C -1.138 174.373 175.510 0.002 0.000 1.033 204 N CA 0.925 53.966 53.050 -0.015 0.000 0.727 204 N CB -0.941 37.539 38.487 -0.011 0.000 0.950 204 N HN 0.530 nan 8.380 nan 0.000 0.541 205 T N 1.296 115.863 114.554 0.022 0.000 2.806 205 T HA 0.299 4.658 4.350 0.014 0.000 0.290 205 T C 0.317 175.007 174.700 -0.016 0.000 0.966 205 T CA -0.100 62.007 62.100 0.012 0.000 1.060 205 T CB 2.185 71.071 68.868 0.031 0.000 0.927 205 T HN 0.150 nan 8.240 nan 0.000 0.485 206 K N 3.152 123.531 120.400 -0.034 0.000 2.731 206 K HA 0.446 4.775 4.320 0.014 0.000 0.257 206 K C -0.971 175.595 176.600 -0.058 0.000 1.032 206 K CA -0.523 55.734 56.287 -0.049 0.000 0.983 206 K CB 1.029 33.505 32.500 -0.041 0.000 1.248 206 K HN 0.550 nan 8.250 nan 0.000 0.484 207 V N -0.689 119.177 119.914 -0.079 0.000 3.166 207 V HA 0.738 4.866 4.120 0.014 0.000 0.317 207 V C -1.157 174.877 176.094 -0.100 0.000 1.136 207 V CA -0.494 61.755 62.300 -0.085 0.000 1.035 207 V CB 2.147 33.908 31.823 -0.103 0.000 1.110 207 V HN 0.623 nan 8.190 nan 0.000 0.450 208 D N 0.879 121.223 120.400 -0.093 0.000 2.319 208 D HA 0.318 4.966 4.640 0.014 0.000 0.237 208 D C -0.967 175.283 176.300 -0.084 0.000 1.353 208 D CA -0.271 53.668 54.000 -0.101 0.000 0.992 208 D CB 1.530 42.287 40.800 -0.071 0.000 1.368 208 D HN 0.575 nan 8.370 nan 0.000 0.564 209 K N 1.328 121.662 120.400 -0.110 0.000 2.234 209 K HA 0.227 4.556 4.320 0.014 0.000 0.282 209 K C 0.211 176.807 176.600 -0.007 0.000 1.039 209 K CA -0.527 55.726 56.287 -0.057 0.000 0.928 209 K CB 2.135 34.601 32.500 -0.057 0.000 1.039 209 K HN 0.170 nan 8.250 nan 0.000 0.470 210 K N 2.781 123.204 120.400 0.038 0.000 2.297 210 K HA 0.149 4.478 4.320 0.014 0.000 0.286 210 K C -0.862 175.817 176.600 0.133 0.000 1.053 210 K CA -0.459 55.879 56.287 0.086 0.000 0.940 210 K CB 0.788 33.327 32.500 0.063 0.000 1.019 210 K HN 0.195 nan 8.250 nan 0.000 0.475 211 V N 7.517 127.561 119.914 0.215 0.000 2.328 211 V HA 0.371 4.499 4.120 0.014 0.000 0.278 211 V C -1.987 174.225 176.094 0.196 0.000 1.021 211 V CA -1.284 61.159 62.300 0.238 0.000 0.838 211 V CB 0.632 32.675 31.823 0.367 0.000 0.999 211 V HN 0.899 nan 8.190 nan 0.000 0.447 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.165 63.100 0.108 0.000 0.800 212 P CB 0.000 31.751 31.700 0.085 0.000 0.726