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 3dga_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMEQVCDVFD IYAICACCKV ESKNEGKKNE VFNNYTFRGL GNKGVLPWKC DATA SEQUENCE NSLDMKYFCA VTTYVNESKY EKLKYKRCKY LNKEXXXXXX XXXXXKKLQN DATA SEQUENCE VVVMGRTSWE SIPKKFKPLS NRINVILSRT LKKEDFDEDV YIINKVEDLI DATA SEQUENCE VLLGKLNYYK CFIIGGSVVY QEFLEKKLIK KIYFTRINST YECDVFFPEI DATA SEQUENCE NENEYQIISV SDVYTSNNTT LDFIIYKKTN 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 M N 3.169 122.778 119.600 0.015 0.000 3.109 2 M HA 0.054 4.534 4.480 -0.000 0.000 0.305 2 M C -0.678 175.646 176.300 0.040 0.000 1.727 2 M CA 0.940 56.259 55.300 0.031 0.000 1.558 2 M CB -1.404 31.212 32.600 0.026 0.000 1.757 2 M HN 0.326 nan 8.290 nan 0.000 0.478 3 E N 1.471 121.703 120.200 0.053 0.000 2.568 3 E HA -0.089 4.260 4.350 -0.000 0.000 0.262 3 E C -0.144 176.452 176.600 -0.007 0.000 0.961 3 E CA 0.625 57.033 56.400 0.014 0.000 0.945 3 E CB 0.239 29.947 29.700 0.013 0.000 0.924 3 E HN 0.503 nan 8.360 nan 0.000 0.467 4 Q N 1.746 121.508 119.800 -0.064 0.000 2.259 4 Q HA 0.088 4.428 4.340 -0.000 0.000 0.249 4 Q C 0.936 176.846 176.000 -0.151 0.000 0.914 4 Q CA -0.484 55.280 55.803 -0.064 0.000 0.904 4 Q CB 1.546 30.258 28.738 -0.044 0.000 1.213 4 Q HN 0.450 nan 8.270 nan 0.000 0.428 5 V N 1.880 121.740 119.914 -0.090 0.000 2.282 5 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 5 V C 2.257 178.334 176.094 -0.028 0.000 1.057 5 V CA 2.402 64.660 62.300 -0.070 0.000 1.032 5 V CB -0.841 31.053 31.823 0.118 0.000 0.645 5 V HN 1.080 nan 8.190 nan 0.000 0.447 6 C N -0.502 118.793 119.300 -0.009 0.000 2.419 6 C HA -0.132 4.328 4.460 -0.000 0.000 0.281 6 C C 2.220 177.125 174.990 -0.140 0.000 1.336 6 C CA 0.674 59.672 59.018 -0.032 0.000 1.770 6 C CB -1.192 26.540 27.740 -0.014 0.000 1.929 6 C HN 0.564 nan 8.230 nan 0.000 0.509 7 D N 1.268 121.569 120.400 -0.164 0.000 2.120 7 D HA -0.022 4.618 4.640 -0.000 0.000 0.202 7 D C 2.495 178.635 176.300 -0.266 0.000 0.972 7 D CA 1.352 55.239 54.000 -0.188 0.000 0.837 7 D CB -0.254 40.459 40.800 -0.145 0.000 0.989 7 D HN 0.450 nan 8.370 nan 0.000 0.469 8 V N 0.635 120.286 119.914 -0.439 0.000 2.343 8 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 8 V C 1.583 177.278 176.094 -0.665 0.000 1.051 8 V CA 1.287 63.165 62.300 -0.704 0.000 1.036 8 V CB -0.470 30.555 31.823 -1.330 0.000 0.654 8 V HN 0.073 nan 8.190 nan 0.000 0.451 9 F N -0.341 119.506 119.950 -0.173 0.000 2.645 9 F HA 0.302 4.829 4.527 -0.000 0.000 0.300 9 F C 0.651 176.439 175.800 -0.020 0.000 1.115 9 F CA -1.068 56.910 58.000 -0.038 0.000 1.355 9 F CB -0.897 38.112 39.000 0.014 0.000 1.026 9 F HN 0.141 nan 8.300 nan 0.000 0.536 10 D N 2.186 122.562 120.400 -0.041 0.000 2.971 10 D HA -0.232 4.408 4.640 -0.000 0.000 0.212 10 D C -0.097 176.056 176.300 -0.244 0.000 1.243 10 D CA 0.775 54.663 54.000 -0.185 0.000 0.781 10 D CB -0.584 40.210 40.800 -0.010 0.000 0.894 10 D HN 0.293 nan 8.370 nan 0.000 0.392 11 I N 1.815 122.176 120.570 -0.348 0.000 2.328 11 I HA 0.258 4.427 4.170 -0.000 0.000 0.287 11 I C 0.259 176.185 176.117 -0.318 0.000 1.012 11 I CA -0.663 60.513 61.300 -0.208 0.000 1.195 11 I CB 0.639 38.632 38.000 -0.013 0.000 1.350 11 I HN 0.006 nan 8.210 nan 0.000 0.464 12 Y N 4.335 124.635 120.300 0.001 0.000 2.650 12 Y HA 0.832 5.382 4.550 -0.000 0.000 0.331 12 Y C 0.319 176.400 175.900 0.303 0.000 1.082 12 Y CA -1.048 57.167 58.100 0.192 0.000 1.171 12 Y CB 1.503 40.178 38.460 0.359 0.000 1.326 12 Y HN 0.516 nan 8.280 nan 0.000 0.513 13 A N 1.117 124.286 122.820 0.582 0.000 2.413 13 A HA 0.835 5.154 4.320 -0.000 0.000 0.307 13 A C -1.672 176.268 177.584 0.592 0.000 1.087 13 A CA -0.761 51.597 52.037 0.536 0.000 0.750 13 A CB 1.450 20.712 19.000 0.436 0.000 1.296 13 A HN 0.748 nan 8.150 nan 0.000 0.423 14 I N 1.264 122.168 120.570 0.557 0.000 2.644 14 I HA 0.607 4.776 4.170 -0.000 0.000 0.291 14 I C -0.715 175.624 176.117 0.369 0.000 1.180 14 I CA -0.379 61.199 61.300 0.464 0.000 1.040 14 I CB 1.508 39.747 38.000 0.398 0.000 1.255 14 I HN 1.198 nan 8.210 nan 0.000 0.422 15 C N 4.425 123.796 119.300 0.119 0.000 3.336 15 C HA 1.013 5.473 4.460 -0.000 0.000 0.339 15 C C -0.929 173.946 174.990 -0.192 0.000 1.468 15 C CA -0.297 58.696 59.018 -0.041 0.000 1.287 15 C CB 1.160 28.617 27.740 -0.471 0.000 1.682 15 C HN 1.070 nan 8.230 nan 0.000 0.451 16 A N 0.163 122.885 122.820 -0.164 0.000 2.414 16 A HA 0.747 5.067 4.320 -0.000 0.000 0.286 16 A C -0.827 176.718 177.584 -0.064 0.000 1.073 16 A CA -0.224 51.717 52.037 -0.161 0.000 0.727 16 A CB 0.444 19.515 19.000 0.118 0.000 1.215 16 A HN 1.269 nan 8.150 nan 0.000 0.430 17 C N 1.978 121.088 119.300 -0.317 0.000 2.417 17 C HA 0.785 5.245 4.460 -0.000 0.000 0.324 17 C C 0.870 175.962 174.990 0.171 0.000 1.240 17 C CA -0.867 58.175 59.018 0.041 0.000 1.632 17 C CB 0.032 27.825 27.740 0.089 0.000 2.241 17 C HN 1.053 nan 8.230 nan 0.000 0.499 18 C N 1.554 121.053 119.300 0.332 0.000 2.451 18 C HA 0.719 5.179 4.460 -0.000 0.000 0.391 18 C C -0.331 174.871 174.990 0.353 0.000 1.286 18 C CA -1.050 58.171 59.018 0.338 0.000 1.935 18 C CB 0.266 28.292 27.740 0.477 0.000 2.188 18 C HN 0.871 nan 8.230 nan 0.000 0.523 19 K N 0.999 121.548 120.400 0.249 0.000 2.234 19 K HA 0.543 4.863 4.320 -0.000 0.000 0.282 19 K C -0.579 176.102 176.600 0.136 0.000 1.039 19 K CA -0.279 56.048 56.287 0.066 0.000 0.928 19 K CB 1.268 33.731 32.500 -0.063 0.000 1.039 19 K HN 0.536 nan 8.250 nan 0.000 0.470 20 V N 2.644 122.616 119.914 0.096 0.000 2.775 20 V HA -0.005 4.115 4.120 -0.000 0.000 0.299 20 V C 0.610 176.748 176.094 0.074 0.000 1.062 20 V CA -0.285 62.100 62.300 0.143 0.000 1.063 20 V CB 0.901 32.775 31.823 0.084 0.000 0.994 20 V HN 0.728 nan 8.190 nan 0.000 0.483 21 E N 2.012 122.273 120.200 0.103 0.000 1.842 21 E HA 0.056 4.406 4.350 -0.000 0.000 0.278 21 E C -0.037 176.581 176.600 0.029 0.000 1.171 21 E CA -0.016 56.418 56.400 0.056 0.000 1.127 21 E CB 0.289 30.031 29.700 0.070 0.000 1.100 21 E HN 0.546 nan 8.360 nan 0.000 0.456 22 S N 2.827 118.523 115.700 -0.006 0.000 3.036 22 S HA 0.061 4.531 4.470 -0.000 0.000 0.301 22 S C -0.093 174.493 174.600 -0.023 0.000 1.205 22 S CA -0.601 57.582 58.200 -0.028 0.000 0.999 22 S CB -0.163 62.999 63.200 -0.063 0.000 1.337 22 S HN 0.273 nan 8.310 nan 0.000 0.515 23 K N 3.416 123.811 120.400 -0.008 0.000 2.440 23 K HA -0.107 4.212 4.320 -0.000 0.000 0.275 23 K C 0.953 177.542 176.600 -0.017 0.000 1.082 23 K CA 0.312 56.594 56.287 -0.007 0.000 1.135 23 K CB -0.095 32.406 32.500 0.002 0.000 0.864 23 K HN 0.680 nan 8.250 nan 0.000 0.479 24 N N 1.753 120.441 118.700 -0.020 0.000 2.828 24 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 24 N C -0.109 175.377 175.510 -0.040 0.000 1.044 24 N CA 1.706 54.741 53.050 -0.025 0.000 0.851 24 N CB -0.610 37.865 38.487 -0.019 0.000 1.136 24 N HN 0.772 nan 8.380 nan 0.000 0.572 25 E N -1.486 118.681 120.200 -0.055 0.000 2.400 25 E HA 0.115 4.465 4.350 -0.000 0.000 0.195 25 E C 2.021 178.565 176.600 -0.094 0.000 1.012 25 E CA 0.553 56.903 56.400 -0.083 0.000 0.875 25 E CB -0.193 29.445 29.700 -0.104 0.000 0.859 25 E HN 0.471 nan 8.360 nan 0.000 0.498 26 G N 2.275 111.038 108.800 -0.062 0.000 2.550 26 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.222 26 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.222 26 G C 1.071 175.960 174.900 -0.018 0.000 1.113 26 G CA 0.777 45.855 45.100 -0.036 0.000 0.748 26 G HN 0.065 nan 8.290 nan 0.000 0.585 27 K N -0.038 120.347 120.400 -0.025 0.000 2.127 27 K HA 0.282 4.602 4.320 -0.000 0.000 0.240 27 K C 0.622 177.211 176.600 -0.018 0.000 1.024 27 K CA -0.774 55.507 56.287 -0.009 0.000 0.918 27 K CB 0.652 33.147 32.500 -0.009 0.000 1.108 27 K HN -0.032 nan 8.250 nan 0.000 0.485 28 K N 1.156 121.557 120.400 0.001 0.000 2.443 28 K HA -0.183 4.137 4.320 -0.000 0.000 0.268 28 K C 0.128 176.709 176.600 -0.032 0.000 0.971 28 K CA 0.927 57.215 56.287 0.001 0.000 0.902 28 K CB -0.032 32.478 32.500 0.017 0.000 0.950 28 K HN 0.648 nan 8.250 nan 0.000 0.525 29 N N 0.031 118.713 118.700 -0.030 0.000 2.850 29 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 29 N C -0.676 174.770 175.510 -0.106 0.000 1.060 29 N CA 1.196 54.217 53.050 -0.049 0.000 0.825 29 N CB -0.948 37.516 38.487 -0.038 0.000 1.132 29 N HN 0.609 nan 8.380 nan 0.000 0.564 30 E N 0.652 120.748 120.200 -0.173 0.000 2.283 30 E HA 0.407 4.757 4.350 -0.000 0.000 0.278 30 E C -0.438 175.861 176.600 -0.501 0.000 1.027 30 E CA -0.620 55.569 56.400 -0.353 0.000 0.843 30 E CB 0.916 30.329 29.700 -0.477 0.000 1.062 30 E HN 0.050 nan 8.360 nan 0.000 0.401 31 V N 4.944 124.592 119.914 -0.444 0.000 2.567 31 V HA 0.330 4.450 4.120 -0.000 0.000 0.289 31 V C -0.465 175.336 176.094 -0.488 0.000 1.049 31 V CA -0.294 61.809 62.300 -0.329 0.000 0.969 31 V CB 0.610 32.346 31.823 -0.145 0.000 0.995 31 V HN 0.533 nan 8.190 nan 0.000 0.471 32 F N 3.197 123.140 119.950 -0.012 0.000 2.561 32 F HA 0.712 5.239 4.527 0.000 0.000 0.321 32 F C 0.214 176.024 175.800 0.016 0.000 1.065 32 F CA -0.633 57.354 58.000 -0.021 0.000 0.934 32 F CB 2.099 41.084 39.000 -0.025 0.000 1.215 32 F HN 0.738 nan 8.300 nan 0.000 0.471 33 N N -1.239 117.607 118.700 0.243 0.000 3.179 33 N HA 0.240 4.980 4.740 -0.000 0.000 0.250 33 N C -0.440 175.206 175.510 0.227 0.000 1.507 33 N CA -0.832 52.336 53.050 0.195 0.000 0.883 33 N CB 0.360 38.940 38.487 0.155 0.000 1.435 33 N HN 0.209 nan 8.380 nan 0.000 0.532 34 N N -1.051 117.784 118.700 0.225 0.000 2.272 34 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 34 N C 0.326 176.034 175.510 0.330 0.000 1.014 34 N CA 1.053 54.262 53.050 0.264 0.000 0.870 34 N CB -0.379 38.231 38.487 0.204 0.000 0.975 34 N HN 0.521 nan 8.380 nan 0.000 0.433 35 Y N 1.833 122.211 120.300 0.130 0.000 2.578 35 Y HA 0.043 4.593 4.550 -0.000 0.000 0.297 35 Y C 1.746 177.703 175.900 0.095 0.000 1.176 35 Y CA 0.423 58.598 58.100 0.125 0.000 1.315 35 Y CB -0.397 38.114 38.460 0.084 0.000 1.031 35 Y HN -0.037 nan 8.280 nan 0.000 0.524 36 T N -0.074 114.495 114.554 0.025 0.000 2.915 36 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 36 T C 0.027 174.485 174.700 -0.404 0.000 1.071 36 T CA 0.960 62.920 62.100 -0.235 0.000 1.132 36 T CB -0.379 68.295 68.868 -0.324 0.000 0.878 36 T HN 0.050 nan 8.240 nan 0.000 0.479 37 F N 2.238 122.267 119.950 0.132 0.000 2.313 37 F HA 0.425 4.952 4.527 -0.000 0.000 0.369 37 F C 1.248 177.232 175.800 0.307 0.000 1.109 37 F CA -1.065 57.066 58.000 0.219 0.000 1.132 37 F CB 0.594 39.777 39.000 0.306 0.000 1.291 37 F HN 0.012 nan 8.300 nan 0.000 0.496 38 R N 0.339 121.033 120.500 0.324 0.000 2.551 38 R HA 0.277 4.617 4.340 -0.000 0.000 0.316 38 R C 0.604 177.196 176.300 0.486 0.000 0.934 38 R CA -0.218 56.105 56.100 0.372 0.000 1.117 38 R CB 0.052 30.332 30.300 -0.034 0.000 1.626 38 R HN 0.580 nan 8.270 nan 0.000 0.513 39 G N 1.657 110.724 108.800 0.446 0.000 2.346 39 G HA2 0.293 4.253 3.960 -0.000 0.000 0.275 39 G HA3 0.293 4.253 3.960 -0.000 0.000 0.275 39 G C 0.290 175.379 174.900 0.316 0.000 1.190 39 G CA -0.383 44.965 45.100 0.412 0.000 1.015 39 G HN 0.109 nan 8.290 nan 0.000 0.441 40 L N 2.331 123.643 121.223 0.149 0.000 2.349 40 L HA 0.378 4.718 4.340 -0.000 0.000 0.200 40 L C 1.494 178.313 176.870 -0.086 0.000 1.064 40 L CA 0.795 55.707 54.840 0.120 0.000 0.821 40 L CB 0.203 42.383 42.059 0.202 0.000 1.027 40 L HN 0.639 nan 8.230 nan 0.000 0.476 41 G N -0.979 107.719 108.800 -0.171 0.000 2.695 41 G HA2 0.433 4.393 3.960 -0.000 0.000 0.290 41 G HA3 0.433 4.393 3.960 -0.000 0.000 0.290 41 G C -2.036 172.729 174.900 -0.225 0.000 1.410 41 G CA -0.352 44.609 45.100 -0.232 0.000 0.844 41 G HN 0.008 nan 8.290 nan 0.000 0.478 42 N N -0.590 117.993 118.700 -0.196 0.000 2.455 42 N HA 0.328 5.068 4.740 -0.000 0.000 0.285 42 N C -0.319 175.122 175.510 -0.114 0.000 1.080 42 N CA -0.651 52.317 53.050 -0.137 0.000 0.932 42 N CB 1.210 39.642 38.487 -0.093 0.000 1.610 42 N HN 0.638 nan 8.380 nan 0.000 0.493 43 K N 2.719 123.069 120.400 -0.083 0.000 3.150 43 K HA -0.185 4.135 4.320 -0.000 0.000 0.267 43 K C 0.583 177.136 176.600 -0.077 0.000 1.028 43 K CA 0.739 56.986 56.287 -0.066 0.000 0.753 43 K CB -1.900 30.568 32.500 -0.054 0.000 1.288 43 K HN 1.094 nan 8.250 nan 0.000 0.473 44 G N -1.172 107.579 108.800 -0.081 0.000 2.187 44 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.261 44 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.261 44 G C 0.270 175.107 174.900 -0.106 0.000 1.000 44 G CA 0.708 45.760 45.100 -0.079 0.000 0.718 44 G HN 0.995 nan 8.290 nan 0.000 0.519 45 V N -4.128 115.700 119.914 -0.143 0.000 3.103 45 V HA 0.830 4.950 4.120 -0.000 0.000 0.311 45 V C 0.628 176.551 176.094 -0.286 0.000 1.322 45 V CA -1.756 60.430 62.300 -0.190 0.000 1.063 45 V CB 1.447 33.168 31.823 -0.170 0.000 1.090 45 V HN 0.292 nan 8.190 nan 0.000 0.462 46 L N 1.329 122.308 121.223 -0.407 0.000 2.397 46 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 46 L C -1.606 174.850 176.870 -0.690 0.000 1.148 46 L CA -1.215 53.191 54.840 -0.724 0.000 0.825 46 L CB 0.992 42.438 42.059 -1.022 0.000 1.117 46 L HN 0.514 nan 8.230 nan 0.000 0.456 47 P HA -0.159 nan 4.420 nan 0.000 0.210 47 P C -0.244 176.820 177.300 -0.394 0.000 1.189 47 P CA 0.871 63.773 63.100 -0.331 0.000 0.920 47 P CB -0.066 31.593 31.700 -0.068 0.000 0.782 48 W N -0.202 120.670 121.300 -0.713 0.000 2.049 48 W HA 0.262 4.922 4.660 -0.000 0.000 0.356 48 W C 1.249 177.543 176.519 -0.374 0.000 1.323 48 W CA -0.727 56.018 57.345 -1.000 0.000 1.336 48 W CB -0.223 28.524 29.460 -1.188 0.000 1.176 48 W HN -0.267 nan 8.180 nan 0.000 0.623 49 K N 1.296 121.654 120.400 -0.071 0.000 1.997 49 K HA 0.002 4.322 4.320 -0.000 0.000 0.219 49 K C 0.490 177.036 176.600 -0.089 0.000 1.023 49 K CA 0.976 57.213 56.287 -0.084 0.000 1.003 49 K CB -1.258 31.262 32.500 0.034 0.000 0.842 49 K HN 0.719 nan 8.250 nan 0.000 0.445 50 C N -0.080 119.288 119.300 0.114 0.000 2.797 50 C HA 0.591 5.051 4.460 -0.000 0.000 0.306 50 C C -0.628 174.511 174.990 0.248 0.000 1.207 50 C CA -1.183 57.924 59.018 0.150 0.000 1.507 50 C CB 1.398 29.185 27.740 0.078 0.000 2.028 50 C HN 0.494 nan 8.230 nan 0.000 0.475 51 N N 1.927 120.777 118.700 0.250 0.000 2.573 51 N HA 0.246 4.985 4.740 -0.000 0.000 0.262 51 N C 0.821 176.384 175.510 0.088 0.000 1.029 51 N CA -0.151 52.976 53.050 0.129 0.000 0.882 51 N CB 2.094 40.593 38.487 0.021 0.000 1.204 51 N HN 0.844 nan 8.380 nan 0.000 0.519 52 S N 2.544 118.282 115.700 0.062 0.000 2.369 52 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 52 S C 1.832 176.453 174.600 0.035 0.000 1.043 52 S CA 1.179 59.405 58.200 0.044 0.000 1.074 52 S CB -0.189 63.030 63.200 0.033 0.000 0.962 52 S HN 0.587 nan 8.310 nan 0.000 0.433 53 L N 2.073 123.308 121.223 0.021 0.000 2.042 53 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 53 L C 2.015 178.939 176.870 0.090 0.000 1.076 53 L CA 2.143 56.987 54.840 0.007 0.000 0.749 53 L CB -0.793 41.239 42.059 -0.044 0.000 0.893 53 L HN 0.261 nan 8.230 nan 0.000 0.432 54 D N -1.422 119.053 120.400 0.124 0.000 2.182 54 D HA -0.275 4.365 4.640 -0.000 0.000 0.201 54 D C 2.104 178.544 176.300 0.234 0.000 0.986 54 D CA 1.390 55.529 54.000 0.232 0.000 0.847 54 D CB 0.023 40.903 40.800 0.135 0.000 0.942 54 D HN 0.295 nan 8.370 nan 0.000 0.467 55 M N 0.235 119.920 119.600 0.140 0.000 2.123 55 M HA -0.003 4.477 4.480 -0.000 0.000 0.263 55 M C 1.977 178.330 176.300 0.089 0.000 1.069 55 M CA 1.417 56.784 55.300 0.112 0.000 1.133 55 M CB -0.251 32.370 32.600 0.035 0.000 1.356 55 M HN -0.116 nan 8.290 nan 0.000 0.415 56 K N -1.390 119.032 120.400 0.037 0.000 2.074 56 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 56 K C 2.110 178.675 176.600 -0.060 0.000 1.048 56 K CA 1.874 58.146 56.287 -0.025 0.000 0.926 56 K CB -0.468 32.008 32.500 -0.040 0.000 0.713 56 K HN 0.407 nan 8.250 nan 0.000 0.444 57 Y N 0.331 120.528 120.300 -0.172 0.000 2.114 57 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 57 Y C 1.970 177.735 175.900 -0.224 0.000 1.143 57 Y CA 1.894 59.805 58.100 -0.314 0.000 1.135 57 Y CB -0.604 37.541 38.460 -0.525 0.000 0.980 57 Y HN 0.147 nan 8.280 nan 0.000 0.499 58 F N 0.120 119.988 119.950 -0.136 0.000 2.065 58 F HA -0.325 4.202 4.527 -0.000 0.000 0.298 58 F C 2.416 178.031 175.800 -0.308 0.000 1.112 58 F CA 1.992 59.868 58.000 -0.206 0.000 1.212 58 F CB -1.110 37.847 39.000 -0.070 0.000 0.975 58 F HN 0.168 nan 8.300 nan 0.000 0.476 59 C N 0.490 119.651 119.300 -0.231 0.000 2.429 59 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 59 C C 3.160 177.921 174.990 -0.381 0.000 1.262 59 C CA 1.071 59.900 59.018 -0.314 0.000 1.733 59 C CB -1.876 25.778 27.740 -0.144 0.000 2.010 59 C HN 0.672 nan 8.230 nan 0.000 0.483 60 A N 0.354 122.953 122.820 -0.368 0.000 1.865 60 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 60 A C 2.301 179.606 177.584 -0.464 0.000 1.191 60 A CA 2.444 54.261 52.037 -0.367 0.000 0.623 60 A CB -0.857 17.913 19.000 -0.384 0.000 0.826 60 A HN 0.362 nan 8.150 nan 0.000 0.444 61 V N 0.461 119.933 119.914 -0.736 0.000 2.270 61 V HA -0.219 3.900 4.120 -0.000 0.000 0.245 61 V C 2.911 178.514 176.094 -0.817 0.000 1.043 61 V CA 2.428 64.225 62.300 -0.839 0.000 1.014 61 V CB -1.432 29.679 31.823 -1.187 0.000 0.645 61 V HN 0.830 nan 8.190 nan 0.000 0.447 62 T N -1.953 111.992 114.554 -1.016 0.000 3.113 62 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 62 T C 1.429 175.935 174.700 -0.323 0.000 1.143 62 T CA 1.524 63.094 62.100 -0.884 0.000 1.090 62 T CB -0.388 67.861 68.868 -1.031 0.000 0.922 62 T HN 0.657 nan 8.240 nan 0.000 0.521 63 T N -2.870 111.529 114.554 -0.259 0.000 2.959 63 T HA 0.231 4.581 4.350 -0.000 0.000 0.254 63 T C 0.329 174.984 174.700 -0.075 0.000 1.003 63 T CA -0.691 61.335 62.100 -0.123 0.000 0.950 63 T CB -0.606 68.182 68.868 -0.133 0.000 1.090 63 T HN 0.380 nan 8.240 nan 0.000 0.503 64 Y N 2.582 122.781 120.300 -0.168 0.000 2.620 64 Y HA 0.480 5.030 4.550 -0.000 0.000 0.330 64 Y C -0.648 175.175 175.900 -0.128 0.000 1.186 64 Y CA -0.471 57.539 58.100 -0.150 0.000 1.467 64 Y CB 0.389 38.748 38.460 -0.169 0.000 1.262 64 Y HN 0.047 nan 8.280 nan 0.000 0.550 65 V N 5.907 125.117 119.914 -1.172 0.000 3.007 65 V HA 0.317 4.437 4.120 -0.000 0.000 0.311 65 V C -1.016 174.167 176.094 -1.519 0.000 1.120 65 V CA -1.261 60.261 62.300 -1.296 0.000 0.980 65 V CB 2.209 33.604 31.823 -0.713 0.000 1.033 65 V HN 0.781 nan 8.190 nan 0.000 0.429 66 N N 1.937 119.693 118.700 -1.572 0.000 2.623 66 N HA 0.253 4.993 4.740 -0.000 0.000 0.256 66 N C 0.761 176.027 175.510 -0.407 0.000 1.045 66 N CA -0.304 52.311 53.050 -0.725 0.000 0.863 66 N CB 1.436 39.752 38.487 -0.285 0.000 1.182 66 N HN 0.650 nan 8.380 nan 0.000 0.523 67 E N 0.821 120.852 120.200 -0.283 0.000 2.097 67 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 67 E C 1.245 177.852 176.600 0.012 0.000 1.000 67 E CA 1.488 57.819 56.400 -0.114 0.000 0.804 67 E CB 0.025 29.663 29.700 -0.103 0.000 0.740 67 E HN 0.738 nan 8.360 nan 0.000 0.454 68 S N 0.374 116.075 115.700 0.003 0.000 2.500 68 S HA -0.072 4.397 4.470 -0.000 0.000 0.239 68 S C 1.539 176.191 174.600 0.087 0.000 0.989 68 S CA 0.832 59.058 58.200 0.043 0.000 0.951 68 S CB -0.080 63.137 63.200 0.029 0.000 0.759 68 S HN 0.162 nan 8.310 nan 0.000 0.523 69 K N -0.936 119.550 120.400 0.144 0.000 2.353 69 K HA 0.196 4.516 4.320 -0.000 0.000 0.195 69 K C 1.242 177.985 176.600 0.238 0.000 1.031 69 K CA -0.091 56.319 56.287 0.205 0.000 1.079 69 K CB -0.083 32.613 32.500 0.326 0.000 0.857 69 K HN 0.322 nan 8.250 nan 0.000 0.535 70 Y N 2.903 123.269 120.300 0.110 0.000 2.089 70 Y HA -0.252 4.297 4.550 -0.000 0.000 0.282 70 Y C 1.685 177.612 175.900 0.045 0.000 1.139 70 Y CA 1.776 59.925 58.100 0.081 0.000 1.123 70 Y CB -0.147 38.344 38.460 0.051 0.000 0.980 70 Y HN -0.033 nan 8.280 nan 0.000 0.493 71 E N 0.603 120.773 120.200 -0.051 0.000 2.136 71 E HA -0.306 4.044 4.350 -0.000 0.000 0.208 71 E C 2.178 178.706 176.600 -0.120 0.000 1.035 71 E CA 2.072 58.400 56.400 -0.120 0.000 0.838 71 E CB -0.458 29.227 29.700 -0.025 0.000 0.748 71 E HN 0.495 nan 8.360 nan 0.000 0.459 72 K N 0.372 120.736 120.400 -0.060 0.000 2.057 72 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 72 K C 2.069 178.646 176.600 -0.039 0.000 1.049 72 K CA 1.196 57.470 56.287 -0.022 0.000 0.931 72 K CB -0.166 32.335 32.500 0.002 0.000 0.714 72 K HN 0.145 nan 8.250 nan 0.000 0.440 73 L N 0.896 122.042 121.223 -0.129 0.000 2.056 73 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 73 L C 2.762 179.455 176.870 -0.295 0.000 1.078 73 L CA 1.268 55.993 54.840 -0.192 0.000 0.749 73 L CB -0.470 41.492 42.059 -0.161 0.000 0.901 73 L HN 0.248 nan 8.230 nan 0.000 0.433 74 K N -0.094 119.991 120.400 -0.526 0.000 2.009 74 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 74 K C 2.356 178.854 176.600 -0.169 0.000 1.049 74 K CA 1.895 57.908 56.287 -0.457 0.000 0.929 74 K CB -0.387 31.763 32.500 -0.583 0.000 0.714 74 K HN 0.106 nan 8.250 nan 0.000 0.440 75 Y N 1.974 122.151 120.300 -0.205 0.000 2.151 75 Y HA -0.319 4.231 4.550 -0.000 0.000 0.284 75 Y C 2.289 178.131 175.900 -0.097 0.000 1.166 75 Y CA 2.249 60.278 58.100 -0.119 0.000 1.163 75 Y CB -0.180 38.221 38.460 -0.098 0.000 0.974 75 Y HN 0.055 nan 8.280 nan 0.000 0.511 76 K N 0.340 120.670 120.400 -0.117 0.000 1.991 76 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 76 K C 2.227 178.691 176.600 -0.226 0.000 1.049 76 K CA 2.015 58.190 56.287 -0.187 0.000 0.932 76 K CB -0.264 32.157 32.500 -0.132 0.000 0.717 76 K HN 0.323 nan 8.250 nan 0.000 0.441 77 R N -0.003 120.372 120.500 -0.208 0.000 2.120 77 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 77 R C 2.607 178.891 176.300 -0.026 0.000 1.123 77 R CA 1.503 57.506 56.100 -0.161 0.000 0.975 77 R CB -0.470 29.797 30.300 -0.056 0.000 0.866 77 R HN 0.322 nan 8.270 nan 0.000 0.446 78 C N 0.553 119.799 119.300 -0.090 0.000 2.473 78 C HA -0.078 4.381 4.460 -0.000 0.000 0.279 78 C C 2.546 177.459 174.990 -0.128 0.000 1.250 78 C CA 0.546 59.518 59.018 -0.078 0.000 1.713 78 C CB -0.622 27.058 27.740 -0.100 0.000 2.066 78 C HN 0.489 nan 8.230 nan 0.000 0.474 79 K N -0.466 119.762 120.400 -0.286 0.000 2.089 79 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 79 K C 2.020 178.529 176.600 -0.152 0.000 1.048 79 K CA 2.055 58.164 56.287 -0.297 0.000 0.926 79 K CB -0.484 31.704 32.500 -0.519 0.000 0.714 79 K HN 0.643 nan 8.250 nan 0.000 0.448 80 Y N 1.056 121.224 120.300 -0.220 0.000 2.128 80 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 80 Y C 1.450 177.296 175.900 -0.090 0.000 1.154 80 Y CA 1.665 59.665 58.100 -0.166 0.000 1.149 80 Y CB -0.016 38.301 38.460 -0.238 0.000 0.976 80 Y HN 0.016 nan 8.280 nan 0.000 0.505 81 L N 0.929 122.146 121.223 -0.010 0.000 2.627 81 L HA 0.022 4.362 4.340 -0.000 0.000 0.232 81 L C -0.115 176.714 176.870 -0.067 0.000 1.150 81 L CA 0.252 55.076 54.840 -0.027 0.000 0.917 81 L CB -0.645 41.500 42.059 0.143 0.000 1.104 81 L HN 0.279 nan 8.230 nan 0.000 0.445 82 N N 1.660 120.298 118.700 -0.103 0.000 2.699 82 N HA -0.157 4.583 4.740 -0.000 0.000 0.257 82 N C -0.314 175.166 175.510 -0.050 0.000 1.077 82 N CA 0.956 53.955 53.050 -0.086 0.000 0.702 82 N CB -0.691 37.745 38.487 -0.084 0.000 0.886 82 N HN 0.512 nan 8.380 nan 0.000 0.549 83 K N 0.064 120.433 120.400 -0.051 0.000 1.956 83 K HA 0.554 4.874 4.320 -0.000 0.000 0.245 83 K C 0.071 176.651 176.600 -0.033 0.000 1.015 83 K CA -0.838 55.433 56.287 -0.027 0.000 0.864 83 K CB 1.266 33.764 32.500 -0.005 0.000 1.570 83 K HN 0.191 nan 8.250 nan 0.000 0.577 97 K N 1.691 122.054 120.400 -0.060 0.000 5.707 97 K HA -0.111 4.209 4.320 -0.000 0.000 0.660 97 K C -1.326 175.214 176.600 -0.100 0.000 1.386 97 K CA 0.068 56.309 56.287 -0.076 0.000 1.556 97 K CB -1.212 31.256 32.500 -0.053 0.000 1.957 97 K HN 0.486 nan 8.250 nan 0.000 0.357 98 L N 2.742 123.873 121.223 -0.153 0.000 2.578 98 L HA 0.131 4.471 4.340 -0.000 0.000 0.279 98 L C 0.315 177.106 176.870 -0.132 0.000 1.227 98 L CA 1.305 56.025 54.840 -0.201 0.000 0.900 98 L CB 0.302 42.185 42.059 -0.294 0.000 1.144 98 L HN 0.604 nan 8.230 nan 0.000 0.496 99 Q N 3.194 122.960 119.800 -0.056 0.000 2.458 99 Q HA 0.477 4.816 4.340 -0.000 0.000 0.282 99 Q C -0.902 175.173 176.000 0.125 0.000 1.106 99 Q CA -1.100 54.710 55.803 0.012 0.000 0.814 99 Q CB 1.827 30.579 28.738 0.024 0.000 1.425 99 Q HN 0.646 nan 8.270 nan 0.000 0.437 100 N N -0.264 118.526 118.700 0.151 0.000 2.447 100 N HA 0.473 5.213 4.740 -0.000 0.000 0.271 100 N C -1.067 174.531 175.510 0.147 0.000 1.226 100 N CA -0.213 52.988 53.050 0.252 0.000 0.980 100 N CB 1.319 40.010 38.487 0.341 0.000 1.206 100 N HN 0.171 nan 8.380 nan 0.000 0.558 101 V N 0.809 120.772 119.914 0.082 0.000 2.604 101 V HA 0.438 4.558 4.120 -0.000 0.000 0.305 101 V C -0.249 175.870 176.094 0.043 0.000 1.043 101 V CA -0.834 61.433 62.300 -0.056 0.000 0.888 101 V CB 1.843 33.453 31.823 -0.356 0.000 0.995 101 V HN 0.467 nan 8.190 nan 0.000 0.429 102 V N 2.832 122.779 119.914 0.055 0.000 2.540 102 V HA 0.816 4.936 4.120 -0.000 0.000 0.302 102 V C -0.652 175.470 176.094 0.046 0.000 1.035 102 V CA -0.678 61.691 62.300 0.115 0.000 0.873 102 V CB 1.620 33.543 31.823 0.166 0.000 0.992 102 V HN 0.483 nan 8.190 nan 0.000 0.428 103 V N 6.825 126.746 119.914 0.011 0.000 2.448 103 V HA 0.703 4.823 4.120 -0.000 0.000 0.295 103 V C 0.093 176.166 176.094 -0.034 0.000 1.025 103 V CA -0.327 61.940 62.300 -0.055 0.000 0.859 103 V CB 1.409 33.131 31.823 -0.169 0.000 0.988 103 V HN 1.121 nan 8.190 nan 0.000 0.431 104 M N 3.219 122.822 119.600 0.006 0.000 2.593 104 M HA 0.878 5.358 4.480 -0.000 0.000 0.290 104 M C 0.071 176.392 176.300 0.036 0.000 1.244 104 M CA -0.547 54.767 55.300 0.024 0.000 0.857 104 M CB 2.216 34.887 32.600 0.118 0.000 1.738 104 M HN 0.594 nan 8.290 nan 0.000 0.461 105 G N 0.835 109.650 108.800 0.024 0.000 2.572 105 G HA2 0.273 4.233 3.960 -0.000 0.000 0.261 105 G HA3 0.273 4.233 3.960 -0.000 0.000 0.261 105 G C 0.297 175.265 174.900 0.113 0.000 1.197 105 G CA -0.559 44.571 45.100 0.050 0.000 0.870 105 G HN 1.019 nan 8.290 nan 0.000 0.548 106 R N -0.305 120.267 120.500 0.122 0.000 2.073 106 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 106 R C 2.525 178.954 176.300 0.216 0.000 1.134 106 R CA 2.080 58.299 56.100 0.199 0.000 0.952 106 R CB -0.692 29.709 30.300 0.169 0.000 0.850 106 R HN 0.580 nan 8.270 nan 0.000 0.433 107 T N 0.301 114.928 114.554 0.123 0.000 2.665 107 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 107 T C 1.988 176.736 174.700 0.080 0.000 1.035 107 T CA 1.816 63.965 62.100 0.083 0.000 1.151 107 T CB -0.288 68.601 68.868 0.035 0.000 0.862 107 T HN 0.265 nan 8.240 nan 0.000 0.438 108 S N 0.209 115.955 115.700 0.076 0.000 2.370 108 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 108 S C 1.592 176.257 174.600 0.107 0.000 1.033 108 S CA 1.001 59.231 58.200 0.050 0.000 1.011 108 S CB -0.451 62.763 63.200 0.023 0.000 0.852 108 S HN 0.684 nan 8.310 nan 0.000 0.457 109 W N 2.630 123.948 121.300 0.030 0.000 2.363 109 W HA -0.108 4.552 4.660 -0.000 0.000 0.296 109 W C 1.409 177.969 176.519 0.068 0.000 1.212 109 W CA 1.282 58.668 57.345 0.069 0.000 1.260 109 W CB -0.244 29.293 29.460 0.127 0.000 1.131 109 W HN 0.428 nan 8.180 nan 0.000 0.530 110 E N 0.230 120.502 120.200 0.121 0.000 2.158 110 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 110 E C 2.195 178.728 176.600 -0.111 0.000 0.982 110 E CA 1.488 57.880 56.400 -0.012 0.000 0.823 110 E CB -0.396 29.356 29.700 0.087 0.000 0.766 110 E HN 0.207 nan 8.360 nan 0.000 0.468 111 S N 0.594 116.242 115.700 -0.086 0.000 2.603 111 S HA 0.016 4.486 4.470 -0.000 0.000 0.229 111 S C 0.885 175.402 174.600 -0.139 0.000 0.972 111 S CA 0.041 58.178 58.200 -0.106 0.000 0.935 111 S CB -0.378 62.766 63.200 -0.094 0.000 0.769 111 S HN 0.056 nan 8.310 nan 0.000 0.536 112 I N 2.603 123.056 120.570 -0.196 0.000 2.365 112 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 112 I C -2.443 173.535 176.117 -0.230 0.000 1.004 112 I CA -2.809 58.379 61.300 -0.186 0.000 1.311 112 I CB 1.293 39.145 38.000 -0.246 0.000 1.401 112 I HN -0.055 nan 8.210 nan 0.000 0.491 113 P HA -0.032 nan 4.420 nan 0.000 0.266 113 P C 0.509 177.615 177.300 -0.324 0.000 1.195 113 P CA -0.116 62.801 63.100 -0.306 0.000 0.768 113 P CB 0.585 32.005 31.700 -0.468 0.000 0.838 114 K N 4.095 124.338 120.400 -0.261 0.000 2.160 114 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 114 K C 1.512 177.998 176.600 -0.189 0.000 1.047 114 K CA 1.803 57.970 56.287 -0.200 0.000 0.930 114 K CB -0.069 32.352 32.500 -0.132 0.000 0.720 114 K HN 0.429 nan 8.250 nan 0.000 0.450 115 K N -0.889 119.334 120.400 -0.295 0.000 2.360 115 K HA -0.121 4.199 4.320 -0.000 0.000 0.201 115 K C 1.086 177.631 176.600 -0.091 0.000 1.046 115 K CA 1.196 57.327 56.287 -0.260 0.000 0.945 115 K CB -0.076 32.183 32.500 -0.402 0.000 0.750 115 K HN 0.042 nan 8.250 nan 0.000 0.464 116 F N 1.519 121.417 119.950 -0.087 0.000 2.731 116 F HA 0.306 4.833 4.527 -0.000 0.000 0.298 116 F C 0.248 175.993 175.800 -0.092 0.000 1.106 116 F CA -0.623 57.332 58.000 -0.076 0.000 1.329 116 F CB 0.136 39.084 39.000 -0.085 0.000 1.100 116 F HN -0.195 nan 8.300 nan 0.000 0.592 117 K N 3.327 123.726 120.400 -0.002 0.000 2.258 117 K HA 0.240 4.560 4.320 -0.000 0.000 0.284 117 K C -2.366 174.303 176.600 0.116 0.000 1.051 117 K CA -1.570 54.655 56.287 -0.102 0.000 0.923 117 K CB 0.573 32.787 32.500 -0.477 0.000 1.046 117 K HN -0.087 nan 8.250 nan 0.000 0.474 118 P HA 0.161 nan 4.420 nan 0.000 0.282 118 P C -0.356 177.069 177.300 0.208 0.000 1.259 118 P CA -0.602 62.703 63.100 0.341 0.000 0.826 118 P CB 0.791 32.726 31.700 0.391 0.000 1.064 119 L N 1.379 122.729 121.223 0.212 0.000 2.628 119 L HA -0.017 4.323 4.340 -0.000 0.000 0.274 119 L C 1.320 178.253 176.870 0.105 0.000 1.209 119 L CA 0.168 55.093 54.840 0.142 0.000 0.930 119 L CB -0.474 41.684 42.059 0.166 0.000 1.183 119 L HN 0.508 nan 8.230 nan 0.000 0.492 120 S N 2.228 117.967 115.700 0.064 0.000 2.560 120 S HA 0.042 4.512 4.470 -0.000 0.000 0.284 120 S C 0.623 175.234 174.600 0.018 0.000 1.327 120 S CA -0.236 57.989 58.200 0.043 0.000 1.055 120 S CB 0.292 63.507 63.200 0.025 0.000 0.868 120 S HN 0.838 nan 8.310 nan 0.000 0.506 121 N N 0.462 119.174 118.700 0.021 0.000 2.725 121 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 121 N C -0.687 174.830 175.510 0.012 0.000 1.103 121 N CA 0.897 53.950 53.050 0.004 0.000 0.707 121 N CB -0.951 37.523 38.487 -0.023 0.000 1.043 121 N HN 0.713 nan 8.380 nan 0.000 0.553 122 R N -0.084 120.441 120.500 0.041 0.000 2.651 122 R HA 0.483 4.823 4.340 -0.000 0.000 0.278 122 R C -0.793 175.557 176.300 0.082 0.000 1.010 122 R CA -0.786 55.348 56.100 0.057 0.000 0.896 122 R CB 1.602 31.935 30.300 0.054 0.000 1.211 122 R HN 0.053 nan 8.270 nan 0.000 0.456 123 I N 2.768 123.381 120.570 0.072 0.000 2.347 123 I HA 0.069 4.238 4.170 -0.000 0.000 0.294 123 I C 0.005 176.167 176.117 0.075 0.000 1.090 123 I CA 0.095 61.444 61.300 0.083 0.000 1.314 123 I CB 0.242 38.247 38.000 0.007 0.000 1.423 123 I HN 0.330 nan 8.210 nan 0.000 0.503 124 N N 6.288 125.066 118.700 0.129 0.000 2.458 124 N HA 0.299 5.039 4.740 -0.000 0.000 0.270 124 N C -0.914 174.626 175.510 0.050 0.000 1.102 124 N CA -0.278 52.840 53.050 0.113 0.000 0.967 124 N CB 2.130 40.724 38.487 0.179 0.000 1.078 124 N HN 0.219 nan 8.380 nan 0.000 0.471 125 V N 4.221 124.127 119.914 -0.015 0.000 2.444 125 V HA 0.447 4.567 4.120 -0.000 0.000 0.294 125 V C -0.031 175.995 176.094 -0.113 0.000 1.022 125 V CA -0.681 61.574 62.300 -0.075 0.000 0.850 125 V CB 1.434 33.188 31.823 -0.116 0.000 0.992 125 V HN 0.495 nan 8.190 nan 0.000 0.426 126 I N 5.251 125.687 120.570 -0.223 0.000 2.412 126 I HA 0.447 4.617 4.170 -0.000 0.000 0.296 126 I C -0.352 175.682 176.117 -0.138 0.000 0.987 126 I CA -0.342 60.823 61.300 -0.224 0.000 1.180 126 I CB 1.716 39.408 38.000 -0.513 0.000 1.340 126 I HN 0.363 nan 8.210 nan 0.000 0.455 127 L N 5.268 126.466 121.223 -0.041 0.000 2.275 127 L HA 0.615 4.955 4.340 -0.000 0.000 0.288 127 L C 0.038 176.920 176.870 0.020 0.000 1.046 127 L CA 0.016 54.858 54.840 0.004 0.000 0.805 127 L CB 1.396 43.492 42.059 0.061 0.000 1.193 127 L HN 0.672 nan 8.230 nan 0.000 0.426 128 S N 2.460 118.172 115.700 0.020 0.000 2.552 128 S HA 0.493 4.963 4.470 -0.000 0.000 0.272 128 S C -0.095 174.529 174.600 0.040 0.000 1.150 128 S CA -0.680 57.549 58.200 0.049 0.000 0.849 128 S CB 1.676 64.933 63.200 0.096 0.000 1.113 128 S HN 0.709 nan 8.310 nan 0.000 0.458 129 R N 0.430 120.956 120.500 0.042 0.000 2.342 129 R HA 0.119 4.459 4.340 -0.000 0.000 0.204 129 R C 1.824 178.144 176.300 0.034 0.000 0.882 129 R CA 0.955 57.074 56.100 0.031 0.000 1.041 129 R CB -0.146 30.168 30.300 0.023 0.000 1.188 129 R HN 0.780 nan 8.270 nan 0.000 0.598 130 T N -1.115 113.463 114.554 0.041 0.000 3.054 130 T HA 0.221 4.571 4.350 -0.000 0.000 0.259 130 T C 0.835 175.558 174.700 0.038 0.000 1.092 130 T CA 0.351 62.471 62.100 0.032 0.000 1.121 130 T CB 0.124 69.007 68.868 0.025 0.000 0.912 130 T HN -0.092 nan 8.240 nan 0.000 0.489 131 L N 0.665 121.934 121.223 0.077 0.000 2.342 131 L HA 0.662 5.002 4.340 -0.000 0.000 0.271 131 L C -0.272 176.699 176.870 0.169 0.000 1.008 131 L CA -1.229 53.681 54.840 0.116 0.000 0.818 131 L CB 2.265 44.417 42.059 0.156 0.000 1.296 131 L HN -0.003 nan 8.230 nan 0.000 0.427 132 K N 0.467 120.966 120.400 0.165 0.000 2.352 132 K HA 0.307 4.627 4.320 -0.000 0.000 0.240 132 K C 0.429 177.147 176.600 0.196 0.000 1.017 132 K CA -0.945 55.417 56.287 0.125 0.000 0.851 132 K CB 2.291 34.827 32.500 0.061 0.000 1.261 132 K HN 0.493 nan 8.250 nan 0.000 0.451 133 K N 0.291 120.743 120.400 0.086 0.000 2.173 133 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 133 K C 0.700 177.381 176.600 0.135 0.000 1.046 133 K CA 1.930 58.261 56.287 0.072 0.000 0.929 133 K CB -0.038 32.442 32.500 -0.033 0.000 0.720 133 K HN 0.405 nan 8.250 nan 0.000 0.453 134 E N 1.246 121.500 120.200 0.089 0.000 2.338 134 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 134 E C 1.089 177.719 176.600 0.051 0.000 1.007 134 E CA 1.121 57.554 56.400 0.056 0.000 0.849 134 E CB -0.013 29.703 29.700 0.027 0.000 0.774 134 E HN 0.409 nan 8.360 nan 0.000 0.506 135 D N -0.681 119.757 120.400 0.064 0.000 2.349 135 D HA 0.013 4.653 4.640 -0.000 0.000 0.215 135 D C -0.354 175.803 176.300 -0.238 0.000 1.016 135 D CA 0.402 54.340 54.000 -0.105 0.000 0.870 135 D CB 0.223 40.895 40.800 -0.214 0.000 0.917 135 D HN 0.112 nan 8.370 nan 0.000 0.524 136 F N 0.208 120.138 119.950 -0.034 0.000 2.480 136 F HA 0.193 4.720 4.527 -0.000 0.000 0.329 136 F C 1.352 177.149 175.800 -0.005 0.000 1.091 136 F CA -1.098 56.890 58.000 -0.020 0.000 0.972 136 F CB 1.764 40.696 39.000 -0.114 0.000 1.150 136 F HN -0.360 nan 8.300 nan 0.000 0.467 137 D N 0.339 120.865 120.400 0.211 0.000 2.338 137 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 137 D C 0.320 176.702 176.300 0.136 0.000 0.997 137 D CA 0.671 54.750 54.000 0.132 0.000 0.880 137 D CB 0.295 41.155 40.800 0.101 0.000 0.980 137 D HN 0.502 nan 8.370 nan 0.000 0.509 138 E N 0.548 120.873 120.200 0.208 0.000 2.410 138 E HA 0.121 4.471 4.350 -0.000 0.000 0.255 138 E C -0.137 176.498 176.600 0.058 0.000 1.194 138 E CA -0.085 56.422 56.400 0.179 0.000 0.955 138 E CB 0.310 30.220 29.700 0.350 0.000 0.988 138 E HN -0.025 nan 8.360 nan 0.000 0.461 139 D N 1.334 121.762 120.400 0.047 0.000 2.508 139 D HA 0.150 4.789 4.640 -0.000 0.000 0.224 139 D C -1.185 175.068 176.300 -0.078 0.000 1.171 139 D CA -0.252 53.727 54.000 -0.034 0.000 1.006 139 D CB -0.510 40.291 40.800 0.002 0.000 1.073 139 D HN 0.246 nan 8.370 nan 0.000 0.513 140 V N 0.734 120.523 119.914 -0.209 0.000 3.159 140 V HA 0.601 4.721 4.120 -0.000 0.000 0.308 140 V C -1.273 174.594 176.094 -0.379 0.000 1.190 140 V CA -1.077 61.062 62.300 -0.269 0.000 1.037 140 V CB 1.378 32.907 31.823 -0.490 0.000 1.060 140 V HN 0.109 nan 8.190 nan 0.000 0.437 141 Y N 2.201 122.332 120.300 -0.282 0.000 2.342 141 Y HA 0.769 5.319 4.550 -0.000 0.000 0.334 141 Y C 0.185 175.884 175.900 -0.335 0.000 1.067 141 Y CA -0.964 56.988 58.100 -0.247 0.000 1.128 141 Y CB 1.710 40.067 38.460 -0.171 0.000 1.200 141 Y HN 0.473 nan 8.280 nan 0.000 0.464 142 I N 5.503 125.974 120.570 -0.164 0.000 2.493 142 I HA 0.511 4.681 4.170 -0.000 0.000 0.298 142 I C -0.215 175.848 176.117 -0.090 0.000 0.998 142 I CA -1.170 59.994 61.300 -0.226 0.000 1.137 142 I CB 1.392 39.224 38.000 -0.280 0.000 1.310 142 I HN 0.581 nan 8.210 nan 0.000 0.445 143 I N 1.924 122.448 120.570 -0.076 0.000 2.752 143 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 143 I C -0.064 176.042 176.117 -0.019 0.000 1.219 143 I CA -0.742 60.537 61.300 -0.034 0.000 1.030 143 I CB 2.314 40.297 38.000 -0.028 0.000 1.259 143 I HN 0.654 nan 8.210 nan 0.000 0.423 144 N N 3.229 121.924 118.700 -0.008 0.000 2.205 144 N HA 0.276 5.016 4.740 -0.000 0.000 0.201 144 N C -0.393 175.117 175.510 -0.001 0.000 1.128 144 N CA -0.646 52.404 53.050 0.001 0.000 0.867 144 N CB 0.668 39.156 38.487 0.003 0.000 0.996 144 N HN 0.575 nan 8.380 nan 0.000 0.503 145 K N -0.005 120.392 120.400 -0.005 0.000 2.508 145 K HA 0.278 4.598 4.320 -0.000 0.000 0.260 145 K C 0.282 176.871 176.600 -0.018 0.000 0.949 145 K CA -0.766 55.511 56.287 -0.017 0.000 0.834 145 K CB 2.892 35.379 32.500 -0.022 0.000 1.365 145 K HN -0.255 nan 8.250 nan 0.000 0.437 146 V N 1.492 121.373 119.914 -0.055 0.000 2.453 146 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 146 V C 1.413 177.473 176.094 -0.058 0.000 1.048 146 V CA 1.751 64.000 62.300 -0.085 0.000 1.049 146 V CB -0.441 31.200 31.823 -0.304 0.000 0.672 146 V HN 0.722 nan 8.190 nan 0.000 0.457 147 E N 0.329 120.493 120.200 -0.060 0.000 2.160 147 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 147 E C 1.880 178.456 176.600 -0.039 0.000 0.991 147 E CA 1.387 57.762 56.400 -0.042 0.000 0.810 147 E CB -0.313 29.369 29.700 -0.031 0.000 0.742 147 E HN 0.576 nan 8.360 nan 0.000 0.466 148 D N -0.092 120.288 120.400 -0.035 0.000 2.178 148 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 148 D C 1.918 178.178 176.300 -0.067 0.000 0.974 148 D CA 0.462 54.437 54.000 -0.041 0.000 0.841 148 D CB -0.148 40.635 40.800 -0.028 0.000 0.953 148 D HN 0.128 nan 8.370 nan 0.000 0.478 149 L N 1.187 122.378 121.223 -0.053 0.000 2.012 149 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 149 L C 1.980 178.744 176.870 -0.178 0.000 1.073 149 L CA 1.435 56.223 54.840 -0.086 0.000 0.748 149 L CB -0.480 41.593 42.059 0.023 0.000 0.891 149 L HN -0.081 nan 8.230 nan 0.000 0.431 150 I N -0.867 119.606 120.570 -0.162 0.000 2.208 150 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 150 I C 2.585 178.511 176.117 -0.317 0.000 1.097 150 I CA 1.367 62.491 61.300 -0.294 0.000 1.363 150 I CB -1.686 36.233 38.000 -0.135 0.000 1.051 150 I HN 0.148 nan 8.210 nan 0.000 0.413 151 V N 0.891 120.709 119.914 -0.161 0.000 2.343 151 V HA -0.242 3.877 4.120 -0.000 0.000 0.247 151 V C 2.573 178.589 176.094 -0.130 0.000 1.051 151 V CA 1.411 63.648 62.300 -0.105 0.000 1.036 151 V CB -0.767 31.025 31.823 -0.052 0.000 0.654 151 V HN 0.315 nan 8.190 nan 0.000 0.451 152 L N -0.126 121.002 121.223 -0.158 0.000 2.017 152 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 152 L C 2.209 178.945 176.870 -0.224 0.000 1.073 152 L CA 1.877 56.605 54.840 -0.186 0.000 0.745 152 L CB -0.663 41.251 42.059 -0.241 0.000 0.894 152 L HN 0.206 nan 8.230 nan 0.000 0.432 153 L N -0.730 120.303 121.223 -0.316 0.000 2.083 153 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 153 L C 2.480 179.289 176.870 -0.101 0.000 1.083 153 L CA 1.216 55.879 54.840 -0.296 0.000 0.752 153 L CB -1.412 40.325 42.059 -0.536 0.000 0.899 153 L HN 0.485 nan 8.230 nan 0.000 0.433 154 G N -0.083 108.581 108.800 -0.227 0.000 2.470 154 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 154 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 154 G C 1.650 176.611 174.900 0.101 0.000 1.121 154 G CA 0.415 45.540 45.100 0.042 0.000 0.766 154 G HN 0.356 nan 8.290 nan 0.000 0.553 155 K N -0.796 119.627 120.400 0.039 0.000 2.361 155 K HA 0.330 4.650 4.320 -0.000 0.000 0.194 155 K C 0.454 177.103 176.600 0.082 0.000 1.032 155 K CA -0.210 56.111 56.287 0.057 0.000 1.048 155 K CB 0.377 32.893 32.500 0.025 0.000 0.842 155 K HN 0.217 nan 8.250 nan 0.000 0.526 156 L N 1.076 122.361 121.223 0.103 0.000 2.358 156 L HA 0.271 4.611 4.340 -0.000 0.000 0.268 156 L C -0.116 176.925 176.870 0.286 0.000 1.032 156 L CA -1.032 53.897 54.840 0.148 0.000 0.805 156 L CB 0.927 43.012 42.059 0.042 0.000 1.253 156 L HN 0.010 nan 8.230 nan 0.000 0.452 157 N N 1.313 120.149 118.700 0.228 0.000 2.437 157 N HA 0.448 5.188 4.740 -0.000 0.000 0.259 157 N C -1.436 174.155 175.510 0.135 0.000 0.983 157 N CA -0.158 52.995 53.050 0.172 0.000 0.937 157 N CB 1.555 40.069 38.487 0.046 0.000 1.122 157 N HN 0.465 nan 8.380 nan 0.000 0.499 158 Y N 0.483 120.777 120.300 -0.010 0.000 2.677 158 Y HA 0.272 4.822 4.550 -0.000 0.000 0.334 158 Y C -0.429 175.546 175.900 0.125 0.000 1.196 158 Y CA -1.043 57.047 58.100 -0.016 0.000 1.059 158 Y CB 0.334 38.806 38.460 0.020 0.000 1.315 158 Y HN 0.254 nan 8.280 nan 0.000 0.455 159 Y N 1.800 122.095 120.300 -0.008 0.000 2.201 159 Y HA 0.460 5.009 4.550 -0.000 0.000 0.274 159 Y C 0.027 175.983 175.900 0.093 0.000 1.085 159 Y CA 0.967 59.065 58.100 -0.003 0.000 1.079 159 Y CB 0.149 38.613 38.460 0.006 0.000 1.017 159 Y HN 0.612 nan 8.280 nan 0.000 0.480 160 K N -0.797 119.761 120.400 0.263 0.000 2.395 160 K HA 0.423 4.743 4.320 -0.000 0.000 0.247 160 K C -1.711 174.937 176.600 0.081 0.000 0.973 160 K CA -0.979 55.369 56.287 0.103 0.000 0.828 160 K CB 2.355 34.739 32.500 -0.193 0.000 1.272 160 K HN 0.205 nan 8.250 nan 0.000 0.439 161 C N 2.682 121.942 119.300 -0.067 0.000 2.298 161 C HA 0.643 5.102 4.460 -0.000 0.000 0.323 161 C C -1.264 173.550 174.990 -0.294 0.000 1.284 161 C CA -0.651 58.252 59.018 -0.192 0.000 1.577 161 C CB -1.051 26.578 27.740 -0.185 0.000 2.249 161 C HN 0.629 nan 8.230 nan 0.000 0.497 162 F N 6.683 126.690 119.950 0.096 0.000 2.467 162 F HA 0.539 5.066 4.527 -0.000 0.000 0.336 162 F C 0.389 176.221 175.800 0.053 0.000 1.123 162 F CA -0.988 57.091 58.000 0.131 0.000 0.964 162 F CB 1.145 40.200 39.000 0.090 0.000 1.136 162 F HN 0.319 nan 8.300 nan 0.000 0.447 163 I N 5.917 126.625 120.570 0.230 0.000 2.281 163 I HA 0.149 4.319 4.170 -0.000 0.000 0.293 163 I C 1.151 177.428 176.117 0.266 0.000 1.085 163 I CA 0.062 61.382 61.300 0.033 0.000 1.257 163 I CB 0.621 38.509 38.000 -0.187 0.000 1.430 163 I HN 0.697 nan 8.210 nan 0.000 0.489 164 I N 2.786 123.482 120.570 0.211 0.000 3.735 164 I HA 0.325 4.495 4.170 -0.000 0.000 0.310 164 I C 1.223 177.336 176.117 -0.006 0.000 1.270 164 I CA 0.023 61.505 61.300 0.303 0.000 1.207 164 I CB -0.383 37.847 38.000 0.383 0.000 1.013 164 I HN 0.636 nan 8.210 nan 0.000 0.452 165 G N 1.866 110.476 108.800 -0.317 0.000 2.583 165 G HA2 0.006 3.965 3.960 -0.000 0.000 0.292 165 G HA3 0.006 3.965 3.960 -0.000 0.000 0.292 165 G C 0.299 174.881 174.900 -0.530 0.000 1.203 165 G CA 0.197 44.755 45.100 -0.904 0.000 0.987 165 G HN 1.658 nan 8.290 nan 0.000 0.554 166 G N -2.991 105.412 108.800 -0.661 0.000 2.326 166 G HA2 0.538 4.498 3.960 -0.000 0.000 0.478 166 G HA3 0.538 4.498 3.960 -0.000 0.000 0.478 166 G C 0.742 175.517 174.900 -0.209 0.000 1.551 166 G CA 0.920 45.878 45.100 -0.236 0.000 0.946 166 G HN 2.225 nan 8.290 nan 0.000 0.671 167 S N -0.313 115.405 115.700 0.031 0.000 2.383 167 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 167 S C 2.364 177.026 174.600 0.104 0.000 1.030 167 S CA 2.357 60.664 58.200 0.180 0.000 1.002 167 S CB -0.379 62.920 63.200 0.165 0.000 0.829 167 S HN 1.316 nan 8.310 nan 0.000 0.467 168 V N 1.723 121.669 119.914 0.052 0.000 2.343 168 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 168 V C 2.685 178.822 176.094 0.072 0.000 1.051 168 V CA 1.664 63.998 62.300 0.056 0.000 1.036 168 V CB -0.943 30.906 31.823 0.043 0.000 0.654 168 V HN 0.467 nan 8.190 nan 0.000 0.451 169 V N -1.103 118.836 119.914 0.041 0.000 2.261 169 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 169 V C 2.273 178.503 176.094 0.226 0.000 1.047 169 V CA 2.045 64.419 62.300 0.123 0.000 1.015 169 V CB -0.822 30.989 31.823 -0.020 0.000 0.642 169 V HN 0.459 nan 8.190 nan 0.000 0.446 170 Y N 0.223 120.599 120.300 0.126 0.000 2.081 170 Y HA -0.283 4.267 4.550 -0.000 0.000 0.280 170 Y C 2.787 178.677 175.900 -0.017 0.000 1.163 170 Y CA 1.679 59.805 58.100 0.044 0.000 1.135 170 Y CB -1.018 37.356 38.460 -0.142 0.000 0.970 170 Y HN 0.186 nan 8.280 nan 0.000 0.498 171 Q N 0.983 120.848 119.800 0.109 0.000 2.062 171 Q HA -0.260 4.079 4.340 -0.000 0.000 0.209 171 Q C 2.117 178.155 176.000 0.064 0.000 0.996 171 Q CA 2.393 58.214 55.803 0.030 0.000 0.859 171 Q CB -0.401 28.359 28.738 0.038 0.000 0.920 171 Q HN 0.812 nan 8.270 nan 0.000 0.415 172 E N -1.498 118.754 120.200 0.087 0.000 2.208 172 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 172 E C 1.807 178.380 176.600 -0.044 0.000 0.988 172 E CA 0.699 57.102 56.400 0.005 0.000 0.828 172 E CB -0.501 29.172 29.700 -0.045 0.000 0.763 172 E HN 0.299 nan 8.360 nan 0.000 0.478 173 F N 1.056 121.040 119.950 0.056 0.000 2.456 173 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 173 F C 2.017 177.873 175.800 0.092 0.000 1.104 173 F CA 0.703 58.749 58.000 0.078 0.000 1.435 173 F CB 0.134 39.200 39.000 0.111 0.000 1.078 173 F HN -0.013 nan 8.300 nan 0.000 0.546 174 L N -0.779 120.574 121.223 0.216 0.000 2.162 174 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 174 L C 2.186 179.135 176.870 0.131 0.000 1.086 174 L CA 0.927 55.873 54.840 0.178 0.000 0.778 174 L CB -0.454 41.663 42.059 0.096 0.000 0.928 174 L HN 0.075 nan 8.230 nan 0.000 0.446 175 E N 0.631 120.872 120.200 0.068 0.000 2.058 175 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 175 E C 1.855 178.471 176.600 0.026 0.000 0.997 175 E CA 1.205 57.627 56.400 0.037 0.000 0.801 175 E CB -0.037 29.667 29.700 0.007 0.000 0.746 175 E HN 0.407 nan 8.360 nan 0.000 0.450 176 K N 0.534 120.933 120.400 -0.001 0.000 2.504 176 K HA -0.031 4.289 4.320 -0.000 0.000 0.195 176 K C 0.062 176.678 176.600 0.026 0.000 1.036 176 K CA 0.366 56.642 56.287 -0.018 0.000 0.984 176 K CB 0.064 32.506 32.500 -0.096 0.000 0.788 176 K HN 0.034 nan 8.250 nan 0.000 0.488 177 K N -0.084 120.363 120.400 0.079 0.000 3.192 177 K HA -0.171 4.149 4.320 -0.000 0.000 0.278 177 K C 0.199 176.876 176.600 0.128 0.000 1.164 177 K CA 0.264 56.618 56.287 0.111 0.000 0.816 177 K CB -2.044 30.488 32.500 0.053 0.000 1.256 177 K HN 0.172 nan 8.250 nan 0.000 0.497 178 L N 0.695 122.019 121.223 0.169 0.000 2.612 178 L HA 0.146 4.486 4.340 -0.000 0.000 0.230 178 L C 0.390 177.397 176.870 0.229 0.000 1.140 178 L CA -0.041 54.922 54.840 0.205 0.000 0.896 178 L CB 0.126 42.355 42.059 0.284 0.000 1.065 178 L HN 0.197 nan 8.230 nan 0.000 0.447 179 I N 0.321 121.041 120.570 0.250 0.000 2.339 179 I HA 0.080 4.250 4.170 -0.000 0.000 0.290 179 I C 1.008 177.259 176.117 0.224 0.000 0.994 179 I CA 0.062 61.502 61.300 0.232 0.000 1.191 179 I CB 1.537 39.693 38.000 0.260 0.000 1.343 179 I HN 0.075 nan 8.210 nan 0.000 0.458 180 K N 5.471 125.892 120.400 0.034 0.000 2.243 180 K HA 0.108 4.428 4.320 -0.000 0.000 0.201 180 K C 0.152 176.870 176.600 0.197 0.000 1.051 180 K CA 1.059 57.347 56.287 0.001 0.000 0.970 180 K CB 0.634 32.931 32.500 -0.339 0.000 0.755 180 K HN 0.527 nan 8.250 nan 0.000 0.465 181 K N 0.085 120.648 120.400 0.271 0.000 2.597 181 K HA 0.366 4.686 4.320 -0.000 0.000 0.282 181 K C -1.453 175.245 176.600 0.163 0.000 0.975 181 K CA -0.654 55.794 56.287 0.268 0.000 0.867 181 K CB 2.024 34.680 32.500 0.259 0.000 1.465 181 K HN -0.074 nan 8.250 nan 0.000 0.417 182 I N 2.500 123.085 120.570 0.025 0.000 2.410 182 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 182 I C -1.164 174.990 176.117 0.062 0.000 1.009 182 I CA -0.754 60.593 61.300 0.078 0.000 1.111 182 I CB 0.915 38.921 38.000 0.011 0.000 1.262 182 I HN 0.453 nan 8.210 nan 0.000 0.443 183 Y N 6.279 126.781 120.300 0.336 0.000 2.535 183 Y HA 0.275 4.825 4.550 -0.000 0.000 0.349 183 Y C -0.259 175.832 175.900 0.319 0.000 0.992 183 Y CA -0.315 57.986 58.100 0.335 0.000 1.248 183 Y CB 0.323 38.959 38.460 0.293 0.000 1.124 183 Y HN 0.378 nan 8.280 nan 0.000 0.520 184 F N 2.535 122.629 119.950 0.240 0.000 2.411 184 F HA 0.455 4.982 4.527 -0.000 0.000 0.352 184 F C 0.032 175.861 175.800 0.048 0.000 1.123 184 F CA -0.729 57.325 58.000 0.090 0.000 1.044 184 F CB 1.039 40.115 39.000 0.127 0.000 1.135 184 F HN 0.192 nan 8.300 nan 0.000 0.461 185 T N 6.690 121.175 114.554 -0.115 0.000 2.744 185 T HA 0.376 4.726 4.350 -0.000 0.000 0.291 185 T C -0.119 174.399 174.700 -0.303 0.000 0.957 185 T CA -0.612 61.370 62.100 -0.198 0.000 1.002 185 T CB 0.412 69.181 68.868 -0.165 0.000 0.919 185 T HN 0.441 nan 8.240 nan 0.000 0.468 186 R N 3.196 123.484 120.500 -0.354 0.000 2.230 186 R HA 0.325 4.665 4.340 -0.000 0.000 0.337 186 R C -0.288 175.719 176.300 -0.488 0.000 1.063 186 R CA -0.713 55.086 56.100 -0.500 0.000 0.935 186 R CB 0.462 30.184 30.300 -0.964 0.000 1.121 186 R HN 0.460 nan 8.270 nan 0.000 0.486 187 I N 3.231 123.603 120.570 -0.329 0.000 2.363 187 I HA -0.030 4.140 4.170 -0.000 0.000 0.292 187 I C 0.681 176.800 176.117 0.004 0.000 1.075 187 I CA -0.264 60.840 61.300 -0.326 0.000 1.333 187 I CB 0.479 38.095 38.000 -0.641 0.000 1.415 187 I HN 0.460 nan 8.210 nan 0.000 0.502 188 N N 5.574 124.271 118.700 -0.005 0.000 3.259 188 N HA 0.074 4.814 4.740 -0.000 0.000 0.308 188 N C -0.699 174.867 175.510 0.093 0.000 1.334 188 N CA -0.031 53.114 53.050 0.159 0.000 1.202 188 N CB 0.106 38.630 38.487 0.062 0.000 1.485 188 N HN 0.645 nan 8.380 nan 0.000 0.549 189 S N -1.713 114.060 115.700 0.122 0.000 2.588 189 S HA 0.512 4.982 4.470 -0.000 0.000 0.269 189 S C -0.728 173.853 174.600 -0.032 0.000 1.157 189 S CA -0.943 57.265 58.200 0.014 0.000 0.824 189 S CB 1.391 64.599 63.200 0.014 0.000 1.126 189 S HN 0.037 nan 8.310 nan 0.000 0.464 190 T N 2.049 116.414 114.554 -0.315 0.000 2.823 190 T HA 0.730 5.080 4.350 -0.000 0.000 0.279 190 T C -1.548 172.796 174.700 -0.592 0.000 0.998 190 T CA -0.153 61.797 62.100 -0.251 0.000 0.994 190 T CB 0.277 69.077 68.868 -0.114 0.000 0.960 190 T HN 0.547 nan 8.240 nan 0.000 0.448 191 Y N -0.023 120.363 120.300 0.143 0.000 2.644 191 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 191 Y C 0.245 176.217 175.900 0.119 0.000 1.119 191 Y CA -1.518 56.665 58.100 0.139 0.000 1.060 191 Y CB 1.168 39.745 38.460 0.195 0.000 1.294 191 Y HN 0.563 nan 8.280 nan 0.000 0.472 192 E N 0.995 121.342 120.200 0.245 0.000 2.360 192 E HA 0.479 4.829 4.350 -0.000 0.000 0.269 192 E C -1.369 175.313 176.600 0.137 0.000 1.022 192 E CA 0.033 56.528 56.400 0.158 0.000 0.887 192 E CB 0.443 30.207 29.700 0.107 0.000 0.990 192 E HN 0.640 nan 8.360 nan 0.000 0.426 193 C N 3.060 122.434 119.300 0.124 0.000 2.994 193 C HA 0.326 4.786 4.460 -0.000 0.000 0.304 193 C C -0.142 174.798 174.990 -0.084 0.000 1.273 193 C CA -0.582 58.431 59.018 -0.009 0.000 1.537 193 C CB 1.482 29.221 27.740 -0.002 0.000 2.001 193 C HN 0.969 nan 8.230 nan 0.000 0.471 194 D N -0.742 119.478 120.400 -0.301 0.000 2.510 194 D HA 0.233 4.873 4.640 -0.000 0.000 0.234 194 D C -0.153 175.881 176.300 -0.443 0.000 1.178 194 D CA 0.219 54.082 54.000 -0.228 0.000 0.816 194 D CB 0.073 40.823 40.800 -0.083 0.000 1.143 194 D HN 0.491 nan 8.370 nan 0.000 0.526 195 V N -1.854 117.589 119.914 -0.785 0.000 2.841 195 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 195 V C -1.378 174.174 176.094 -0.902 0.000 1.090 195 V CA -1.030 60.919 62.300 -0.584 0.000 0.930 195 V CB 1.622 33.324 31.823 -0.201 0.000 1.014 195 V HN -0.056 nan 8.190 nan 0.000 0.425 196 F N 2.065 122.119 119.950 0.173 0.000 2.629 196 F HA 0.688 5.215 4.527 -0.000 0.000 0.316 196 F C -0.482 175.506 175.800 0.314 0.000 1.081 196 F CA -0.903 57.239 58.000 0.236 0.000 0.954 196 F CB 1.810 40.932 39.000 0.204 0.000 1.337 196 F HN 0.669 nan 8.300 nan 0.000 0.474 197 F N 2.736 122.939 119.950 0.423 0.000 2.389 197 F HA 0.531 5.058 4.527 -0.000 0.000 0.337 197 F C -2.192 173.844 175.800 0.394 0.000 1.112 197 F CA -2.063 56.142 58.000 0.341 0.000 1.192 197 F CB 0.714 39.875 39.000 0.270 0.000 1.185 197 F HN 0.164 nan 8.300 nan 0.000 0.552 198 P HA -0.006 nan 4.420 nan 0.000 0.270 198 P C -1.496 175.926 177.300 0.202 0.000 1.223 198 P CA -0.167 62.955 63.100 0.037 0.000 0.785 198 P CB 0.396 31.989 31.700 -0.179 0.000 0.923 199 E N 2.402 122.577 120.200 -0.043 0.000 2.166 199 E HA 0.123 4.472 4.350 -0.000 0.000 0.279 199 E C -0.395 176.148 176.600 -0.094 0.000 1.095 199 E CA -0.282 55.925 56.400 -0.322 0.000 0.888 199 E CB -0.369 28.836 29.700 -0.825 0.000 1.041 199 E HN 0.264 nan 8.360 nan 0.000 0.414 200 I N 4.454 125.027 120.570 0.005 0.000 2.683 200 I HA -0.059 4.111 4.170 -0.000 0.000 0.286 200 I C 0.854 176.989 176.117 0.030 0.000 1.175 200 I CA -0.011 61.291 61.300 0.003 0.000 1.429 200 I CB 0.221 38.108 38.000 -0.189 0.000 1.371 200 I HN 0.564 nan 8.210 nan 0.000 0.569 201 N N 6.027 124.781 118.700 0.091 0.000 2.411 201 N HA -0.030 4.710 4.740 -0.000 0.000 0.259 201 N C 0.873 176.447 175.510 0.106 0.000 1.103 201 N CA 0.151 53.244 53.050 0.071 0.000 0.954 201 N CB 0.873 39.395 38.487 0.058 0.000 1.085 201 N HN 0.600 nan 8.380 nan 0.000 0.485 202 E N 2.802 123.054 120.200 0.087 0.000 2.394 202 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 202 E C 0.442 177.088 176.600 0.077 0.000 1.029 202 E CA 1.105 57.566 56.400 0.102 0.000 0.855 202 E CB 0.282 30.028 29.700 0.077 0.000 0.770 202 E HN 0.537 nan 8.360 nan 0.000 0.527 203 N N -0.417 118.311 118.700 0.048 0.000 2.388 203 N HA -0.017 4.723 4.740 -0.000 0.000 0.176 203 N C 0.876 176.368 175.510 -0.029 0.000 1.062 203 N CA 0.480 53.538 53.050 0.013 0.000 0.895 203 N CB 0.361 38.850 38.487 0.003 0.000 1.018 203 N HN 0.289 nan 8.380 nan 0.000 0.456 204 E N -0.711 119.464 120.200 -0.042 0.000 2.216 204 E HA 0.054 4.404 4.350 -0.000 0.000 0.192 204 E C -0.323 175.991 176.600 -0.476 0.000 0.973 204 E CA 0.592 56.860 56.400 -0.220 0.000 0.851 204 E CB 0.415 30.019 29.700 -0.159 0.000 0.804 204 E HN 0.200 nan 8.360 nan 0.000 0.477 205 Y N 0.634 120.978 120.300 0.074 0.000 2.512 205 Y HA 0.267 4.817 4.550 -0.000 0.000 0.348 205 Y C -0.692 175.311 175.900 0.172 0.000 0.990 205 Y CA -1.091 57.085 58.100 0.126 0.000 1.033 205 Y CB 1.960 40.494 38.460 0.123 0.000 1.259 205 Y HN -0.162 nan 8.280 nan 0.000 0.461 206 Q N 1.844 121.849 119.800 0.341 0.000 2.289 206 Q HA 0.614 4.953 4.340 -0.000 0.000 0.270 206 Q C -1.585 174.492 176.000 0.129 0.000 1.038 206 Q CA -0.842 55.089 55.803 0.212 0.000 0.812 206 Q CB 2.189 30.990 28.738 0.105 0.000 1.300 206 Q HN 0.665 nan 8.270 nan 0.000 0.427 207 I N 4.122 124.665 120.570 -0.045 0.000 2.683 207 I HA -0.060 4.110 4.170 -0.000 0.000 0.286 207 I C 0.983 177.040 176.117 -0.100 0.000 1.175 207 I CA 0.382 61.530 61.300 -0.254 0.000 1.429 207 I CB 0.428 38.206 38.000 -0.370 0.000 1.371 207 I HN 0.814 nan 8.210 nan 0.000 0.569 208 I N 0.541 121.064 120.570 -0.078 0.000 4.403 208 I HA 0.328 4.498 4.170 -0.000 0.000 0.331 208 I C 0.258 176.363 176.117 -0.021 0.000 1.327 208 I CA 0.059 61.346 61.300 -0.023 0.000 1.175 208 I CB 0.613 38.625 38.000 0.019 0.000 1.165 208 I HN 0.344 nan 8.210 nan 0.000 0.413 209 S N 1.412 117.088 115.700 -0.040 0.000 2.536 209 S HA 0.672 5.141 4.470 -0.000 0.000 0.271 209 S C -0.724 173.859 174.600 -0.028 0.000 1.134 209 S CA -0.588 57.607 58.200 -0.010 0.000 0.897 209 S CB 2.765 65.990 63.200 0.042 0.000 1.094 209 S HN 0.245 nan 8.310 nan 0.000 0.473 210 V N 0.608 120.512 119.914 -0.016 0.000 2.623 210 V HA 0.901 5.021 4.120 -0.000 0.000 0.304 210 V C 0.137 176.239 176.094 0.014 0.000 1.054 210 V CA -0.722 61.563 62.300 -0.025 0.000 0.882 210 V CB 1.135 32.919 31.823 -0.065 0.000 1.002 210 V HN 0.916 nan 8.190 nan 0.000 0.424 211 S N 2.703 118.440 115.700 0.061 0.000 2.652 211 S HA 0.421 4.891 4.470 -0.000 0.000 0.267 211 S C 0.119 174.744 174.600 0.041 0.000 1.201 211 S CA -0.140 58.127 58.200 0.111 0.000 0.996 211 S CB 1.188 64.554 63.200 0.275 0.000 1.054 211 S HN 0.994 nan 8.310 nan 0.000 0.561 212 D N -0.606 119.811 120.400 0.027 0.000 2.363 212 D HA 0.290 4.930 4.640 -0.000 0.000 0.240 212 D C -0.595 175.529 176.300 -0.294 0.000 1.236 212 D CA -0.247 53.628 54.000 -0.208 0.000 0.927 212 D CB 0.768 41.334 40.800 -0.390 0.000 1.150 212 D HN 0.339 nan 8.370 nan 0.000 0.458 213 V N 2.006 121.670 119.914 -0.417 0.000 2.532 213 V HA 0.407 4.526 4.120 -0.000 0.000 0.295 213 V C -0.691 175.153 176.094 -0.417 0.000 1.041 213 V CA -0.370 61.761 62.300 -0.281 0.000 0.926 213 V CB 0.993 32.707 31.823 -0.181 0.000 0.992 213 V HN 0.464 nan 8.190 nan 0.000 0.457 214 Y N 0.562 120.810 120.300 -0.087 0.000 2.669 214 Y HA 0.651 5.201 4.550 -0.000 0.000 0.335 214 Y C 0.199 176.058 175.900 -0.069 0.000 1.116 214 Y CA -1.014 57.055 58.100 -0.052 0.000 1.081 214 Y CB 2.086 40.541 38.460 -0.008 0.000 1.297 214 Y HN 0.428 nan 8.280 nan 0.000 0.484 215 T N 1.117 115.759 114.554 0.147 0.000 2.824 215 T HA 0.628 4.977 4.350 -0.000 0.000 0.282 215 T C -1.207 173.526 174.700 0.055 0.000 0.993 215 T CA -0.730 61.406 62.100 0.059 0.000 0.967 215 T CB 1.284 70.174 68.868 0.037 0.000 0.960 215 T HN 0.543 nan 8.240 nan 0.000 0.441 216 S N 2.919 118.631 115.700 0.019 0.000 2.562 216 S HA 0.391 4.861 4.470 -0.000 0.000 0.274 216 S C -0.715 173.892 174.600 0.012 0.000 1.160 216 S CA -0.729 57.480 58.200 0.014 0.000 0.933 216 S CB 0.294 63.492 63.200 -0.003 0.000 1.100 216 S HN 0.839 nan 8.310 nan 0.000 0.468 217 N N 2.932 121.649 118.700 0.030 0.000 2.725 217 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 217 N C -0.125 175.417 175.510 0.055 0.000 1.031 217 N CA 0.979 54.057 53.050 0.047 0.000 0.720 217 N CB -1.412 37.111 38.487 0.059 0.000 0.930 217 N HN 0.903 nan 8.380 nan 0.000 0.543 218 N N -1.520 117.206 118.700 0.043 0.000 2.735 218 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 218 N C -1.377 174.158 175.510 0.042 0.000 1.083 218 N CA 1.731 54.807 53.050 0.043 0.000 0.703 218 N CB -0.809 37.712 38.487 0.056 0.000 1.005 218 N HN 0.621 nan 8.380 nan 0.000 0.550 219 T N -1.150 113.417 114.554 0.021 0.000 2.957 219 T HA 0.526 4.876 4.350 -0.000 0.000 0.336 219 T C -0.377 174.305 174.700 -0.030 0.000 1.462 219 T CA 0.040 62.143 62.100 0.005 0.000 1.073 219 T CB 0.849 69.730 68.868 0.022 0.000 1.319 219 T HN 0.359 nan 8.240 nan 0.000 0.485 220 T N 2.563 117.093 114.554 -0.040 0.000 2.899 220 T HA 0.809 5.159 4.350 -0.000 0.000 0.284 220 T C 0.080 174.706 174.700 -0.123 0.000 1.004 220 T CA -0.640 61.424 62.100 -0.059 0.000 1.043 220 T CB 0.771 69.605 68.868 -0.057 0.000 1.013 220 T HN 1.049 nan 8.240 nan 0.000 0.518 221 L N -1.161 119.965 121.223 -0.162 0.000 2.710 221 L HA 0.869 5.209 4.340 -0.000 0.000 0.260 221 L C -2.040 174.606 176.870 -0.373 0.000 0.993 221 L CA -1.215 53.431 54.840 -0.324 0.000 0.877 221 L CB 2.096 43.899 42.059 -0.426 0.000 1.461 221 L HN 0.820 nan 8.230 nan 0.000 0.413 222 D N -0.145 119.899 120.400 -0.593 0.000 2.744 222 D HA 0.697 5.336 4.640 -0.000 0.000 0.304 222 D C -1.365 174.346 176.300 -0.982 0.000 1.179 222 D CA -0.423 53.232 54.000 -0.576 0.000 1.024 222 D CB 1.374 42.016 40.800 -0.263 0.000 1.453 222 D HN 0.458 nan 8.370 nan 0.000 0.529 223 F N -0.391 119.457 119.950 -0.170 0.000 2.547 223 F HA 0.548 5.075 4.527 -0.000 0.000 0.316 223 F C -0.168 175.582 175.800 -0.084 0.000 1.121 223 F CA -1.043 56.837 58.000 -0.200 0.000 0.911 223 F CB 1.919 40.639 39.000 -0.466 0.000 1.179 223 F HN 0.430 nan 8.300 nan 0.000 0.443 224 I N 0.897 121.531 120.570 0.108 0.000 2.689 224 I HA 0.723 4.893 4.170 -0.000 0.000 0.299 224 I C -1.326 174.819 176.117 0.047 0.000 1.059 224 I CA -0.967 60.331 61.300 -0.004 0.000 1.055 224 I CB 2.518 40.396 38.000 -0.202 0.000 1.243 224 I HN 0.461 nan 8.210 nan 0.000 0.425 225 I N 4.914 125.465 120.570 -0.032 0.000 2.355 225 I HA 0.369 4.538 4.170 -0.000 0.000 0.288 225 I C -0.947 175.108 176.117 -0.104 0.000 0.999 225 I CA -0.520 60.761 61.300 -0.032 0.000 1.163 225 I CB 1.129 39.130 38.000 0.002 0.000 1.316 225 I HN 0.513 nan 8.210 nan 0.000 0.454 226 Y N 5.393 125.668 120.300 -0.043 0.000 2.335 226 Y HA 0.475 5.025 4.550 -0.000 0.000 0.323 226 Y C 0.275 176.230 175.900 0.092 0.000 1.224 226 Y CA -0.275 57.839 58.100 0.023 0.000 1.241 226 Y CB 1.296 39.746 38.460 -0.017 0.000 1.235 226 Y HN 0.419 nan 8.280 nan 0.000 0.492 227 K N 2.222 122.850 120.400 0.380 0.000 2.468 227 K HA 0.297 4.617 4.320 -0.000 0.000 0.252 227 K C -1.267 175.556 176.600 0.371 0.000 0.932 227 K CA -1.000 55.486 56.287 0.332 0.000 0.794 227 K CB 1.413 34.017 32.500 0.173 0.000 1.241 227 K HN 0.607 nan 8.250 nan 0.000 0.428 228 K N 2.938 123.501 120.400 0.272 0.000 2.402 228 K HA 0.033 4.353 4.320 -0.000 0.000 0.285 228 K C -0.205 176.322 176.600 -0.121 0.000 1.054 228 K CA -0.023 56.142 56.287 -0.202 0.000 1.001 228 K CB 0.337 32.762 32.500 -0.124 0.000 0.946 228 K HN 0.707 nan 8.250 nan 0.000 0.473 229 T N 1.691 116.140 114.554 -0.176 0.000 2.813 229 T HA 0.119 4.469 4.350 -0.000 0.000 0.297 229 T C 0.516 175.168 174.700 -0.080 0.000 1.036 229 T CA -0.765 61.286 62.100 -0.082 0.000 1.044 229 T CB 0.615 69.442 68.868 -0.067 0.000 0.993 229 T HN 0.510 nan 8.240 nan 0.000 0.535 230 N N 0.000 118.675 118.700 -0.042 0.000 1.763 230 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 230 N CA 0.000 53.029 53.050 -0.034 0.000 0.885 230 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667