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 1ajn_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.544 174.600 -0.094 0.000 1.055 3 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 3 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 4 S N 1.817 117.458 115.700 -0.098 0.000 2.489 4 S HA -0.017 4.452 4.470 -0.002 0.000 0.228 4 S C 1.681 176.067 174.600 -0.356 0.000 0.995 4 S CA 0.952 59.063 58.200 -0.149 0.000 0.934 4 S CB -0.008 63.161 63.200 -0.052 0.000 0.771 4 S HN 0.898 nan 8.310 nan 0.000 0.522 5 S N 0.740 116.283 115.700 -0.262 0.000 2.540 5 S HA 0.151 4.620 4.470 -0.002 0.000 0.218 5 S C 0.216 174.655 174.600 -0.270 0.000 0.977 5 S CA -0.478 57.562 58.200 -0.267 0.000 0.918 5 S CB -0.117 63.054 63.200 -0.048 0.000 0.806 5 S HN 0.538 nan 8.310 nan 0.000 0.496 6 E N 1.135 121.188 120.200 -0.245 0.000 2.259 6 E HA 0.527 4.876 4.350 -0.002 0.000 0.281 6 E C -1.086 175.445 176.600 -0.115 0.000 1.027 6 E CA -0.655 55.665 56.400 -0.134 0.000 0.838 6 E CB 0.657 30.307 29.700 -0.084 0.000 1.066 6 E HN 0.440 nan 8.360 nan 0.000 0.401 7 I N 4.550 125.092 120.570 -0.045 0.000 2.418 7 I HA 0.284 4.453 4.170 -0.002 0.000 0.287 7 I C -0.261 175.872 176.117 0.026 0.000 1.008 7 I CA -0.752 60.551 61.300 0.005 0.000 1.104 7 I CB 1.637 39.649 38.000 0.021 0.000 1.264 7 I HN 0.437 nan 8.210 nan 0.000 0.438 8 K N 7.692 128.139 120.400 0.078 0.000 2.235 8 K HA 0.627 4.946 4.320 -0.002 0.000 0.266 8 K C -1.249 175.452 176.600 0.167 0.000 0.980 8 K CA -0.510 55.836 56.287 0.098 0.000 0.849 8 K CB 1.220 33.766 32.500 0.077 0.000 1.098 8 K HN 0.594 nan 8.250 nan 0.000 0.445 9 I N 4.700 125.342 120.570 0.120 0.000 2.354 9 I HA 0.210 4.379 4.170 -0.002 0.000 0.286 9 I C -0.664 175.530 176.117 0.127 0.000 1.007 9 I CA -1.049 60.323 61.300 0.121 0.000 1.167 9 I CB 1.821 39.872 38.000 0.086 0.000 1.320 9 I HN 0.200 nan 8.210 nan 0.000 0.458 10 V N 6.953 126.976 119.914 0.182 0.000 2.398 10 V HA 0.463 4.582 4.120 -0.002 0.000 0.286 10 V C 0.185 176.358 176.094 0.131 0.000 1.026 10 V CA -0.661 61.726 62.300 0.145 0.000 0.868 10 V CB 1.605 33.538 31.823 0.184 0.000 0.982 10 V HN 0.655 nan 8.190 nan 0.000 0.443 11 R N 2.737 123.284 120.500 0.077 0.000 2.474 11 R HA 0.467 4.806 4.340 -0.002 0.000 0.295 11 R C -0.502 175.833 176.300 0.058 0.000 0.980 11 R CA -0.732 55.410 56.100 0.070 0.000 0.934 11 R CB 1.543 31.861 30.300 0.030 0.000 1.101 11 R HN 0.907 nan 8.270 nan 0.000 0.469 12 D N 0.968 121.418 120.400 0.084 0.000 2.507 12 D HA -0.008 4.631 4.640 -0.002 0.000 0.280 12 D C 0.367 176.675 176.300 0.013 0.000 1.219 12 D CA -0.442 53.590 54.000 0.053 0.000 1.085 12 D CB 0.395 41.249 40.800 0.089 0.000 1.134 12 D HN 0.436 nan 8.370 nan 0.000 0.583 13 E N -1.363 118.823 120.200 -0.024 0.000 2.333 13 E HA -0.140 4.209 4.350 -0.002 0.000 0.198 13 E C 0.797 177.205 176.600 -0.321 0.000 1.007 13 E CA 1.121 57.422 56.400 -0.165 0.000 0.845 13 E CB -0.602 28.962 29.700 -0.226 0.000 0.766 13 E HN 0.450 nan 8.360 nan 0.000 0.507 14 Y N -0.354 119.951 120.300 0.009 0.000 2.485 14 Y HA 0.344 4.892 4.550 -0.002 0.000 0.260 14 Y C 1.565 177.466 175.900 0.002 0.000 1.173 14 Y CA 0.163 58.266 58.100 0.005 0.000 1.252 14 Y CB 0.847 39.311 38.460 0.006 0.000 1.123 14 Y HN 0.157 nan 8.280 nan 0.000 0.524 15 G N 0.380 109.220 108.800 0.068 0.000 2.176 15 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.253 15 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.253 15 G C 0.412 175.340 174.900 0.047 0.000 0.979 15 G CA 0.031 45.154 45.100 0.039 0.000 0.641 15 G HN 0.319 nan 8.290 nan 0.000 0.530 16 M N 2.809 122.462 119.600 0.088 0.000 2.227 16 M HA 0.380 4.859 4.480 -0.002 0.000 0.349 16 M C -1.949 174.391 176.300 0.067 0.000 1.443 16 M CA -1.576 53.758 55.300 0.056 0.000 1.110 16 M CB 0.779 33.429 32.600 0.083 0.000 1.773 16 M HN 0.031 nan 8.290 nan 0.000 0.463 17 P HA 0.171 nan 4.420 nan 0.000 0.280 17 P C -1.517 175.687 177.300 -0.160 0.000 1.244 17 P CA 0.141 63.215 63.100 -0.042 0.000 0.784 17 P CB 0.545 32.188 31.700 -0.096 0.000 0.913 18 H N 3.133 122.146 119.070 -0.094 0.000 2.505 18 H HA 0.367 4.922 4.556 -0.002 0.000 0.338 18 H C -0.138 175.035 175.328 -0.259 0.000 1.057 18 H CA -0.692 55.237 56.048 -0.198 0.000 1.202 18 H CB 1.627 31.315 29.762 -0.123 0.000 1.466 18 H HN 0.251 nan 8.280 nan 0.000 0.499 19 I N 4.156 124.513 120.570 -0.355 0.000 2.359 19 I HA 0.171 4.339 4.170 -0.002 0.000 0.294 19 I C -0.536 175.310 176.117 -0.452 0.000 0.987 19 I CA -0.573 60.558 61.300 -0.282 0.000 1.225 19 I CB 0.582 38.429 38.000 -0.254 0.000 1.366 19 I HN 0.458 nan 8.210 nan 0.000 0.466 20 Y N 4.385 124.670 120.300 -0.025 0.000 2.328 20 Y HA 0.734 5.282 4.550 -0.003 0.000 0.336 20 Y C 0.310 176.195 175.900 -0.025 0.000 0.960 20 Y CA -0.602 57.486 58.100 -0.020 0.000 1.134 20 Y CB 1.992 40.445 38.460 -0.013 0.000 1.166 20 Y HN 0.732 nan 8.280 nan 0.000 0.464 21 A N 2.113 124.986 122.820 0.089 0.000 2.601 21 A HA 0.513 4.832 4.320 -0.002 0.000 0.291 21 A C -0.580 177.039 177.584 0.059 0.000 1.075 21 A CA -0.854 51.217 52.037 0.057 0.000 0.671 21 A CB 1.218 20.263 19.000 0.075 0.000 1.277 21 A HN 0.655 nan 8.150 nan 0.000 0.417 22 N N 0.009 118.737 118.700 0.047 0.000 2.294 22 N HA 0.116 4.855 4.740 -0.002 0.000 0.186 22 N C -0.613 174.961 175.510 0.108 0.000 1.107 22 N CA 1.034 54.117 53.050 0.055 0.000 0.884 22 N CB 0.706 39.200 38.487 0.011 0.000 1.030 22 N HN 0.861 nan 8.380 nan 0.000 0.482 23 D N -1.977 118.535 120.400 0.187 0.000 2.714 23 D HA 0.268 4.907 4.640 -0.002 0.000 0.278 23 D C 0.763 177.234 176.300 0.286 0.000 1.102 23 D CA -0.476 53.662 54.000 0.231 0.000 1.108 23 D CB 0.363 41.317 40.800 0.258 0.000 1.444 23 D HN -0.327 nan 8.370 nan 0.000 0.568 24 T N -0.957 113.778 114.554 0.302 0.000 2.737 24 T HA -0.090 4.259 4.350 -0.002 0.000 0.265 24 T C 1.221 176.193 174.700 0.453 0.000 1.038 24 T CA 1.332 63.655 62.100 0.373 0.000 1.144 24 T CB -0.575 68.479 68.868 0.310 0.000 0.866 24 T HN 0.531 nan 8.240 nan 0.000 0.434 25 W N 1.623 123.042 121.300 0.198 0.000 2.338 25 W HA -0.165 4.494 4.660 -0.001 0.000 0.304 25 W C 2.321 178.898 176.519 0.096 0.000 1.212 25 W CA 1.296 58.720 57.345 0.133 0.000 1.264 25 W CB -0.295 29.167 29.460 0.003 0.000 1.142 25 W HN 0.392 nan 8.180 nan 0.000 0.512 26 H N -0.644 118.614 119.070 0.313 0.000 2.363 26 H HA -0.146 4.408 4.556 -0.003 0.000 0.301 26 H C 2.122 177.446 175.328 -0.008 0.000 1.074 26 H CA 1.708 57.798 56.048 0.069 0.000 1.354 26 H CB -0.756 29.074 29.762 0.114 0.000 1.397 26 H HN 0.178 nan 8.280 nan 0.000 0.516 27 L N 0.462 121.766 121.223 0.136 0.000 1.989 27 L HA -0.176 4.163 4.340 -0.002 0.000 0.211 27 L C 2.011 178.744 176.870 -0.228 0.000 1.071 27 L CA 1.622 56.414 54.840 -0.079 0.000 0.749 27 L CB -0.886 41.072 42.059 -0.167 0.000 0.890 27 L HN 0.026 nan 8.230 nan 0.000 0.431 28 F N -2.548 117.436 119.950 0.058 0.000 2.456 28 F HA -0.131 4.395 4.527 -0.003 0.000 0.298 28 F C 2.198 177.955 175.800 -0.073 0.000 1.104 28 F CA 0.967 59.006 58.000 0.065 0.000 1.435 28 F CB -0.611 38.445 39.000 0.093 0.000 1.078 28 F HN 0.156 nan 8.300 nan 0.000 0.546 29 Y N 0.743 120.898 120.300 -0.242 0.000 2.200 29 Y HA -0.048 4.504 4.550 0.003 0.000 0.290 29 Y C 2.441 178.203 175.900 -0.229 0.000 1.137 29 Y CA 1.408 59.264 58.100 -0.407 0.000 1.163 29 Y CB -0.907 37.088 38.460 -0.775 0.000 0.988 29 Y HN 0.003 nan 8.280 nan 0.000 0.518 30 G N -0.474 108.394 108.800 0.113 0.000 2.440 30 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.218 30 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.218 30 G C 1.611 176.517 174.900 0.010 0.000 1.154 30 G CA 1.134 46.270 45.100 0.061 0.000 0.767 30 G HN 0.506 nan 8.290 nan 0.000 0.552 31 Y N 2.286 122.451 120.300 -0.225 0.000 2.097 31 Y HA -0.100 4.449 4.550 -0.003 0.000 0.282 31 Y C 2.795 178.421 175.900 -0.457 0.000 1.152 31 Y CA 1.204 59.133 58.100 -0.284 0.000 1.136 31 Y CB -0.956 37.369 38.460 -0.224 0.000 0.975 31 Y HN 0.133 nan 8.280 nan 0.000 0.498 32 G N -1.167 107.274 108.800 -0.598 0.000 2.476 32 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.218 32 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.218 32 G C 1.732 176.316 174.900 -0.526 0.000 1.164 32 G CA 1.143 45.648 45.100 -0.992 0.000 0.768 32 G HN 0.538 nan 8.290 nan 0.000 0.560 33 Y N 1.621 121.642 120.300 -0.465 0.000 2.163 33 Y HA -0.151 4.400 4.550 0.001 0.000 0.288 33 Y C 2.952 178.643 175.900 -0.348 0.000 1.136 33 Y CA 2.046 59.944 58.100 -0.338 0.000 1.147 33 Y CB -0.287 38.028 38.460 -0.242 0.000 0.987 33 Y HN 0.127 nan 8.280 nan 0.000 0.509 34 V N -3.090 116.721 119.914 -0.173 0.000 2.626 34 V HA -0.151 3.968 4.120 -0.002 0.000 0.252 34 V C 2.010 177.932 176.094 -0.287 0.000 1.067 34 V CA 1.535 63.677 62.300 -0.263 0.000 1.081 34 V CB -1.376 30.374 31.823 -0.121 0.000 0.686 34 V HN 0.229 nan 8.190 nan 0.000 0.468 35 V N 1.278 121.046 119.914 -0.242 0.000 2.307 35 V HA -0.156 3.963 4.120 -0.002 0.000 0.245 35 V C 3.136 179.072 176.094 -0.264 0.000 1.045 35 V CA 2.251 64.426 62.300 -0.209 0.000 1.024 35 V CB -1.259 30.412 31.823 -0.254 0.000 0.651 35 V HN 0.643 nan 8.190 nan 0.000 0.449 36 A N -1.093 121.513 122.820 -0.358 0.000 1.972 36 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 36 A C 2.176 179.516 177.584 -0.407 0.000 1.169 36 A CA 1.870 53.739 52.037 -0.280 0.000 0.635 36 A CB -0.424 18.470 19.000 -0.177 0.000 0.810 36 A HN 0.640 nan 8.150 nan 0.000 0.446 37 Q N -0.750 118.577 119.800 -0.788 0.000 2.083 37 Q HA -0.150 4.189 4.340 -0.002 0.000 0.198 37 Q C 1.256 177.042 176.000 -0.357 0.000 0.969 37 Q CA 1.493 56.761 55.803 -0.892 0.000 0.838 37 Q CB -0.099 28.010 28.738 -1.048 0.000 0.900 37 Q HN 0.605 nan 8.270 nan 0.000 0.436 38 D N -0.477 119.773 120.400 -0.250 0.000 2.201 38 D HA -0.013 4.626 4.640 -0.002 0.000 0.209 38 D C 0.788 177.065 176.300 -0.039 0.000 0.961 38 D CA 0.843 54.771 54.000 -0.120 0.000 0.861 38 D CB 0.359 41.099 40.800 -0.099 0.000 0.997 38 D HN -0.010 nan 8.370 nan 0.000 0.486 39 R N 0.612 121.094 120.500 -0.031 0.000 2.698 39 R HA 0.185 4.524 4.340 -0.002 0.000 0.422 39 R C 1.173 177.516 176.300 0.072 0.000 1.073 39 R CA -0.259 55.858 56.100 0.029 0.000 1.054 39 R CB 0.003 30.315 30.300 0.021 0.000 1.373 39 R HN 0.082 nan 8.270 nan 0.000 0.593 40 L N 0.345 121.642 121.223 0.123 0.000 1.994 40 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 40 L C 1.832 178.899 176.870 0.328 0.000 1.071 40 L CA 1.832 56.812 54.840 0.232 0.000 0.745 40 L CB -0.557 41.701 42.059 0.331 0.000 0.892 40 L HN 0.195 nan 8.230 nan 0.000 0.431 41 F N 0.111 120.135 119.950 0.123 0.000 2.134 41 F HA -0.265 4.261 4.527 -0.002 0.000 0.299 41 F C 2.705 178.471 175.800 -0.056 0.000 1.097 41 F CA 2.132 60.034 58.000 -0.163 0.000 1.264 41 F CB -0.411 38.356 39.000 -0.390 0.000 1.001 41 F HN 0.349 nan 8.300 nan 0.000 0.479 42 Q N -0.456 119.367 119.800 0.038 0.000 2.096 42 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 42 Q C 2.066 178.053 176.000 -0.022 0.000 0.982 42 Q CA 1.780 57.568 55.803 -0.025 0.000 0.850 42 Q CB -0.090 28.679 28.738 0.052 0.000 0.901 42 Q HN 0.336 nan 8.270 nan 0.000 0.422 43 M N 0.264 119.910 119.600 0.076 0.000 2.254 43 M HA -0.111 4.368 4.480 -0.002 0.000 0.265 43 M C 1.950 178.461 176.300 0.353 0.000 1.066 43 M CA 1.357 56.781 55.300 0.205 0.000 1.123 43 M CB -0.725 31.960 32.600 0.143 0.000 1.388 43 M HN 0.245 nan 8.290 nan 0.000 0.425 44 E N 0.444 120.793 120.200 0.249 0.000 2.152 44 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 44 E C 1.821 178.385 176.600 -0.060 0.000 0.983 44 E CA 1.135 57.673 56.400 0.230 0.000 0.818 44 E CB 0.053 29.969 29.700 0.360 0.000 0.758 44 E HN 0.187 nan 8.360 nan 0.000 0.467 45 M N 0.093 119.526 119.600 -0.279 0.000 2.288 45 M HA 0.186 4.665 4.480 -0.002 0.000 0.266 45 M C 2.172 178.354 176.300 -0.198 0.000 1.072 45 M CA 1.254 56.340 55.300 -0.357 0.000 1.132 45 M CB -1.063 31.196 32.600 -0.569 0.000 1.386 45 M HN 0.287 nan 8.290 nan 0.000 0.432 46 A N 0.278 123.039 122.820 -0.099 0.000 1.898 46 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 46 A C 2.360 179.909 177.584 -0.057 0.000 1.181 46 A CA 1.868 53.879 52.037 -0.043 0.000 0.620 46 A CB -0.690 18.327 19.000 0.029 0.000 0.819 46 A HN 0.478 nan 8.150 nan 0.000 0.442 47 R N -0.193 120.276 120.500 -0.051 0.000 2.083 47 R HA -0.163 4.176 4.340 -0.002 0.000 0.237 47 R C 2.291 178.479 176.300 -0.186 0.000 1.137 47 R CA 1.858 57.837 56.100 -0.202 0.000 0.951 47 R CB -0.294 29.708 30.300 -0.497 0.000 0.851 47 R HN 0.526 nan 8.270 nan 0.000 0.434 48 R N -0.161 120.242 120.500 -0.162 0.000 2.115 48 R HA -0.006 4.333 4.340 -0.002 0.000 0.230 48 R C 2.440 178.705 176.300 -0.060 0.000 1.111 48 R CA 1.500 57.517 56.100 -0.139 0.000 0.976 48 R CB -0.130 30.052 30.300 -0.197 0.000 0.870 48 R HN 0.214 nan 8.270 nan 0.000 0.445 49 S N 0.390 116.059 115.700 -0.051 0.000 2.368 49 S HA -0.116 4.353 4.470 -0.002 0.000 0.225 49 S C 2.043 176.688 174.600 0.076 0.000 1.030 49 S CA 1.914 60.169 58.200 0.092 0.000 0.999 49 S CB -0.241 62.972 63.200 0.022 0.000 0.844 49 S HN 0.562 nan 8.310 nan 0.000 0.459 50 T N -0.418 114.095 114.554 -0.069 0.000 3.113 50 T HA 0.137 4.486 4.350 -0.002 0.000 0.256 50 T C 1.239 175.789 174.700 -0.251 0.000 1.131 50 T CA 0.462 62.452 62.100 -0.184 0.000 1.074 50 T CB -0.096 68.634 68.868 -0.230 0.000 0.944 50 T HN 0.372 nan 8.240 nan 0.000 0.516 51 Q N 0.287 120.006 119.800 -0.135 0.000 2.214 51 Q HA 0.376 4.715 4.340 -0.002 0.000 0.229 51 Q C 0.946 176.955 176.000 0.016 0.000 0.835 51 Q CA 0.009 55.782 55.803 -0.051 0.000 0.953 51 Q CB 1.043 29.781 28.738 0.001 0.000 1.131 51 Q HN 0.622 nan 8.270 nan 0.000 0.501 52 G N 2.351 111.157 108.800 0.011 0.000 2.326 52 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.286 52 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.286 52 G C 0.255 175.185 174.900 0.051 0.000 1.096 52 G CA 0.619 45.748 45.100 0.047 0.000 1.003 52 G HN 0.331 nan 8.290 nan 0.000 0.503 53 T N -3.447 111.121 114.554 0.023 0.000 3.487 53 T HA 0.474 4.823 4.350 -0.002 0.000 0.287 53 T C 1.598 176.245 174.700 -0.089 0.000 1.004 53 T CA 0.551 62.633 62.100 -0.030 0.000 0.977 53 T CB 0.863 69.694 68.868 -0.063 0.000 1.180 53 T HN 0.432 nan 8.240 nan 0.000 0.490 54 V N 1.127 121.005 119.914 -0.060 0.000 2.453 54 V HA 0.043 4.162 4.120 -0.002 0.000 0.247 54 V C 3.065 179.035 176.094 -0.206 0.000 1.048 54 V CA 1.856 64.020 62.300 -0.227 0.000 1.049 54 V CB -1.021 30.598 31.823 -0.340 0.000 0.672 54 V HN 0.724 nan 8.190 nan 0.000 0.457 55 A N 0.169 122.981 122.820 -0.013 0.000 2.067 55 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 55 A C 2.096 179.667 177.584 -0.022 0.000 1.158 55 A CA 1.524 53.590 52.037 0.049 0.000 0.661 55 A CB -0.397 18.680 19.000 0.128 0.000 0.801 55 A HN 0.687 nan 8.150 nan 0.000 0.452 56 E N -0.030 120.126 120.200 -0.074 0.000 2.110 56 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 56 E C 1.711 178.228 176.600 -0.139 0.000 0.988 56 E CA 1.651 57.998 56.400 -0.089 0.000 0.804 56 E CB -0.340 29.298 29.700 -0.104 0.000 0.745 56 E HN 0.679 nan 8.360 nan 0.000 0.458 57 V N -2.258 117.504 119.914 -0.253 0.000 3.661 57 V HA 0.170 4.289 4.120 -0.002 0.000 0.271 57 V C 1.501 177.509 176.094 -0.143 0.000 1.315 57 V CA 0.231 62.350 62.300 -0.301 0.000 1.072 57 V CB -0.049 31.260 31.823 -0.857 0.000 0.830 57 V HN 0.127 nan 8.190 nan 0.000 0.443 58 L N 0.875 122.013 121.223 -0.141 0.000 2.920 58 L HA 0.747 5.086 4.340 -0.002 0.000 0.257 58 L C 1.176 178.112 176.870 0.110 0.000 1.150 58 L CA 0.440 55.253 54.840 -0.045 0.000 0.959 58 L CB 0.352 42.243 42.059 -0.281 0.000 1.321 58 L HN 0.583 nan 8.230 nan 0.000 0.555 59 G N 1.967 110.826 108.800 0.098 0.000 2.627 59 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.214 59 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.214 59 G C 0.517 175.522 174.900 0.176 0.000 1.331 59 G CA 0.061 45.238 45.100 0.129 0.000 0.891 59 G HN 0.281 nan 8.290 nan 0.000 0.539 60 K N -0.653 119.818 120.400 0.119 0.000 2.152 60 K HA -0.094 4.224 4.320 -0.002 0.000 0.206 60 K C 1.379 178.012 176.600 0.055 0.000 1.048 60 K CA 2.194 58.529 56.287 0.080 0.000 0.933 60 K CB -0.176 32.352 32.500 0.047 0.000 0.721 60 K HN 0.359 nan 8.250 nan 0.000 0.447 61 D N 0.391 120.815 120.400 0.040 0.000 2.309 61 D HA -0.106 4.533 4.640 -0.002 0.000 0.212 61 D C 0.820 176.884 176.300 -0.393 0.000 0.968 61 D CA 0.922 54.821 54.000 -0.169 0.000 0.882 61 D CB -0.107 40.530 40.800 -0.271 0.000 0.918 61 D HN 0.325 nan 8.370 nan 0.000 0.503 62 F N -0.356 119.609 119.950 0.025 0.000 2.653 62 F HA 0.100 4.627 4.527 -0.001 0.000 0.304 62 F C 1.950 177.820 175.800 0.116 0.000 1.092 62 F CA -0.201 57.834 58.000 0.058 0.000 1.279 62 F CB 0.262 39.258 39.000 -0.008 0.000 1.044 62 F HN -0.223 nan 8.300 nan 0.000 0.564 63 V N 0.689 120.705 119.914 0.170 0.000 2.358 63 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 63 V C 2.552 178.706 176.094 0.101 0.000 1.047 63 V CA 2.261 64.634 62.300 0.122 0.000 1.035 63 V CB -0.445 31.419 31.823 0.069 0.000 0.658 63 V HN 0.332 nan 8.190 nan 0.000 0.452 64 K N 0.224 120.668 120.400 0.074 0.000 2.057 64 K HA -0.207 4.112 4.320 -0.002 0.000 0.206 64 K C 2.089 178.726 176.600 0.062 0.000 1.050 64 K CA 1.842 58.156 56.287 0.046 0.000 0.935 64 K CB -0.566 31.945 32.500 0.019 0.000 0.715 64 K HN 0.320 nan 8.250 nan 0.000 0.439 65 F N 2.266 122.219 119.950 0.004 0.000 2.065 65 F HA -0.260 4.265 4.527 -0.002 0.000 0.298 65 F C 1.545 177.372 175.800 0.045 0.000 1.112 65 F CA 2.196 60.218 58.000 0.036 0.000 1.212 65 F CB -0.312 38.756 39.000 0.113 0.000 0.975 65 F HN 0.150 nan 8.300 nan 0.000 0.476 66 D N 0.388 120.876 120.400 0.147 0.000 2.117 66 D HA -0.153 4.486 4.640 -0.002 0.000 0.198 66 D C 2.229 178.490 176.300 -0.065 0.000 0.982 66 D CA 1.295 55.320 54.000 0.043 0.000 0.828 66 D CB -0.347 40.531 40.800 0.130 0.000 0.967 66 D HN 0.375 nan 8.370 nan 0.000 0.464 67 K N 0.610 120.991 120.400 -0.031 0.000 2.063 67 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 67 K C 1.591 178.142 176.600 -0.082 0.000 1.048 67 K CA 1.036 57.298 56.287 -0.041 0.000 0.928 67 K CB -0.047 32.441 32.500 -0.019 0.000 0.713 67 K HN 0.130 nan 8.250 nan 0.000 0.442 68 D N 1.071 121.387 120.400 -0.139 0.000 2.117 68 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 68 D C 1.967 178.148 176.300 -0.198 0.000 0.987 68 D CA 0.878 54.781 54.000 -0.162 0.000 0.829 68 D CB -0.131 40.559 40.800 -0.182 0.000 0.961 68 D HN 0.083 nan 8.370 nan 0.000 0.460 69 I N 1.039 121.406 120.570 -0.338 0.000 2.163 69 I HA -0.220 3.949 4.170 -0.002 0.000 0.243 69 I C 2.373 178.475 176.117 -0.025 0.000 1.085 69 I CA 1.153 62.288 61.300 -0.274 0.000 1.347 69 I CB -0.681 37.079 38.000 -0.400 0.000 1.044 69 I HN 0.026 nan 8.210 nan 0.000 0.408 70 R N 0.254 120.763 120.500 0.015 0.000 2.115 70 R HA -0.084 4.255 4.340 -0.002 0.000 0.230 70 R C 2.321 178.664 176.300 0.070 0.000 1.111 70 R CA 0.784 56.947 56.100 0.105 0.000 0.976 70 R CB -0.242 30.070 30.300 0.020 0.000 0.870 70 R HN 0.355 nan 8.270 nan 0.000 0.445 71 R N 0.252 120.772 120.500 0.033 0.000 2.189 71 R HA -0.068 4.271 4.340 -0.002 0.000 0.223 71 R C 1.197 177.551 176.300 0.090 0.000 1.092 71 R CA 0.892 57.021 56.100 0.049 0.000 0.989 71 R CB -0.166 30.146 30.300 0.019 0.000 0.876 71 R HN 0.089 nan 8.270 nan 0.000 0.457 72 N N -0.105 118.656 118.700 0.103 0.000 2.313 72 N HA -0.015 4.724 4.740 -0.002 0.000 0.207 72 N C -1.186 174.466 175.510 0.236 0.000 1.141 72 N CA -0.049 53.069 53.050 0.113 0.000 0.830 72 N CB 0.317 38.814 38.487 0.016 0.000 1.008 72 N HN 0.157 nan 8.380 nan 0.000 0.481 73 Y N -3.667 116.670 120.300 0.061 0.000 2.725 73 Y HA 0.486 5.035 4.550 -0.002 0.000 0.333 73 Y C -1.946 174.087 175.900 0.221 0.000 1.242 73 Y CA -1.982 56.184 58.100 0.109 0.000 1.059 73 Y CB 0.402 38.887 38.460 0.042 0.000 1.306 73 Y HN -0.066 nan 8.280 nan 0.000 0.454 74 W N 5.433 126.606 121.300 -0.212 0.000 2.492 74 W HA 0.326 4.985 4.660 -0.002 0.000 0.287 74 W C -2.320 174.051 176.519 -0.246 0.000 1.008 74 W CA -2.119 55.068 57.345 -0.264 0.000 1.557 74 W CB 1.904 31.311 29.460 -0.088 0.000 1.419 74 W HN 0.550 nan 8.180 nan 0.000 0.408 75 P HA -0.250 nan 4.420 nan 0.000 0.216 75 P C 1.102 178.350 177.300 -0.088 0.000 1.154 75 P CA 1.865 64.819 63.100 -0.243 0.000 0.865 75 P CB 0.363 31.860 31.700 -0.339 0.000 0.789 76 D N -0.212 120.044 120.400 -0.240 0.000 2.182 76 D HA -0.124 4.515 4.640 -0.002 0.000 0.201 76 D C 2.061 178.438 176.300 0.129 0.000 0.986 76 D CA 1.611 55.578 54.000 -0.054 0.000 0.847 76 D CB -0.864 39.931 40.800 -0.007 0.000 0.942 76 D HN 0.162 nan 8.370 nan 0.000 0.467 77 A N 0.784 123.771 122.820 0.278 0.000 1.972 77 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 77 A C 2.115 179.818 177.584 0.198 0.000 1.169 77 A CA 0.768 52.958 52.037 0.255 0.000 0.635 77 A CB -0.343 18.839 19.000 0.303 0.000 0.810 77 A HN 0.104 nan 8.150 nan 0.000 0.446 78 I N -0.196 120.514 120.570 0.234 0.000 2.233 78 I HA -0.150 4.019 4.170 -0.002 0.000 0.243 78 I C 2.492 178.747 176.117 0.230 0.000 1.093 78 I CA 1.184 62.633 61.300 0.249 0.000 1.380 78 I CB -1.371 36.843 38.000 0.356 0.000 1.067 78 I HN 0.350 nan 8.210 nan 0.000 0.413 79 R N 0.914 121.547 120.500 0.221 0.000 2.105 79 R HA -0.131 4.208 4.340 -0.002 0.000 0.239 79 R C 2.265 178.619 176.300 0.090 0.000 1.135 79 R CA 1.553 57.733 56.100 0.133 0.000 0.967 79 R CB -0.462 29.838 30.300 0.000 0.000 0.861 79 R HN 0.355 nan 8.270 nan 0.000 0.442 80 A N 1.205 124.077 122.820 0.087 0.000 1.972 80 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 80 A C 2.011 179.638 177.584 0.071 0.000 1.169 80 A CA 1.138 53.218 52.037 0.071 0.000 0.635 80 A CB -0.246 18.798 19.000 0.074 0.000 0.810 80 A HN 0.351 nan 8.150 nan 0.000 0.446 81 Q N -0.688 119.164 119.800 0.087 0.000 2.172 81 Q HA 0.025 4.364 4.340 -0.002 0.000 0.200 81 Q C 1.901 177.937 176.000 0.061 0.000 0.964 81 Q CA 1.153 56.999 55.803 0.071 0.000 0.855 81 Q CB -0.209 28.576 28.738 0.079 0.000 0.918 81 Q HN 0.729 nan 8.270 nan 0.000 0.444 82 I N 0.618 121.235 120.570 0.078 0.000 2.315 82 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 82 I C 2.309 178.459 176.117 0.054 0.000 1.117 82 I CA 0.840 62.182 61.300 0.069 0.000 1.404 82 I CB -0.267 37.795 38.000 0.102 0.000 1.071 82 I HN 0.141 nan 8.210 nan 0.000 0.419 83 A N 0.580 123.432 122.820 0.053 0.000 2.015 83 A HA -0.026 4.293 4.320 -0.002 0.000 0.219 83 A C 2.309 179.913 177.584 0.033 0.000 1.163 83 A CA 1.528 53.589 52.037 0.040 0.000 0.646 83 A CB -0.547 18.474 19.000 0.034 0.000 0.806 83 A HN 0.417 nan 8.150 nan 0.000 0.448 84 A N -0.721 122.119 122.820 0.034 0.000 2.238 84 A HA 0.455 4.774 4.320 -0.002 0.000 0.208 84 A C 0.780 178.378 177.584 0.024 0.000 1.177 84 A CA -0.264 51.790 52.037 0.028 0.000 0.804 84 A CB -0.409 18.608 19.000 0.028 0.000 0.823 84 A HN 0.437 nan 8.150 nan 0.000 0.482 85 L N 1.136 122.373 121.223 0.024 0.000 2.452 85 L HA 0.194 4.533 4.340 -0.002 0.000 0.267 85 L C 1.223 178.104 176.870 0.018 0.000 1.188 85 L CA -0.358 54.492 54.840 0.016 0.000 0.821 85 L CB 0.878 42.944 42.059 0.011 0.000 1.102 85 L HN 0.417 nan 8.230 nan 0.000 0.470 86 S N 1.476 117.185 115.700 0.015 0.000 2.600 86 S HA 0.209 4.678 4.470 -0.002 0.000 0.265 86 S C -1.823 172.791 174.600 0.023 0.000 1.325 86 S CA -1.058 57.153 58.200 0.018 0.000 1.002 86 S CB 0.934 64.144 63.200 0.017 0.000 0.921 86 S HN 0.430 nan 8.310 nan 0.000 0.554 87 P HA -0.085 nan 4.420 nan 0.000 0.216 87 P C 1.410 178.739 177.300 0.047 0.000 1.150 87 P CA 1.160 64.281 63.100 0.035 0.000 0.837 87 P CB 0.037 31.754 31.700 0.028 0.000 0.786 88 E N -0.017 120.209 120.200 0.044 0.000 2.031 88 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 88 E C 1.718 178.339 176.600 0.034 0.000 0.994 88 E CA 1.499 57.932 56.400 0.054 0.000 0.800 88 E CB -1.060 28.669 29.700 0.048 0.000 0.752 88 E HN 0.110 nan 8.360 nan 0.000 0.447 89 D N -0.538 119.867 120.400 0.009 0.000 2.144 89 D HA -0.167 4.472 4.640 -0.002 0.000 0.199 89 D C 1.842 178.124 176.300 -0.029 0.000 0.984 89 D CA 1.149 55.133 54.000 -0.028 0.000 0.834 89 D CB -0.290 40.494 40.800 -0.027 0.000 0.955 89 D HN 0.209 nan 8.370 nan 0.000 0.465 90 M N 0.424 120.031 119.600 0.011 0.000 2.296 90 M HA -0.054 4.425 4.480 -0.002 0.000 0.265 90 M C 1.918 178.260 176.300 0.071 0.000 1.064 90 M CA 1.068 56.388 55.300 0.033 0.000 1.109 90 M CB -0.236 32.394 32.600 0.049 0.000 1.396 90 M HN -0.249 nan 8.290 nan 0.000 0.430 91 S N 0.428 116.190 115.700 0.103 0.000 2.382 91 S HA -0.085 4.384 4.470 -0.002 0.000 0.228 91 S C 1.833 176.511 174.600 0.130 0.000 1.027 91 S CA 1.533 59.861 58.200 0.213 0.000 0.991 91 S CB -0.527 62.820 63.200 0.245 0.000 0.823 91 S HN 0.587 nan 8.310 nan 0.000 0.469 92 I N 1.468 121.994 120.570 -0.073 0.000 2.091 92 I HA -0.262 3.907 4.170 -0.002 0.000 0.239 92 I C 2.061 178.047 176.117 -0.219 0.000 1.061 92 I CA 1.417 62.470 61.300 -0.412 0.000 1.317 92 I CB -0.469 37.135 38.000 -0.660 0.000 1.031 92 I HN 0.265 nan 8.210 nan 0.000 0.401 93 L N -0.341 120.804 121.223 -0.131 0.000 2.072 93 L HA -0.205 4.134 4.340 -0.002 0.000 0.205 93 L C 2.614 179.527 176.870 0.071 0.000 1.079 93 L CA 1.173 55.976 54.840 -0.061 0.000 0.752 93 L CB -0.621 41.406 42.059 -0.053 0.000 0.906 93 L HN 0.279 nan 8.230 nan 0.000 0.436 94 Q N 0.559 120.435 119.800 0.127 0.000 2.083 94 Q HA -0.072 4.267 4.340 -0.002 0.000 0.198 94 Q C 2.153 178.276 176.000 0.205 0.000 0.969 94 Q CA 1.697 57.630 55.803 0.217 0.000 0.838 94 Q CB -0.381 28.533 28.738 0.293 0.000 0.900 94 Q HN 0.352 nan 8.270 nan 0.000 0.436 95 G N -0.347 108.509 108.800 0.093 0.000 2.491 95 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.218 95 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.218 95 G C 1.261 176.078 174.900 -0.138 0.000 1.180 95 G CA 1.053 45.925 45.100 -0.380 0.000 0.774 95 G HN 0.491 nan 8.290 nan 0.000 0.562 96 Y N 1.989 122.237 120.300 -0.088 0.000 2.097 96 Y HA -0.048 4.501 4.550 -0.002 0.000 0.282 96 Y C 2.997 178.800 175.900 -0.161 0.000 1.152 96 Y CA 1.642 59.673 58.100 -0.116 0.000 1.136 96 Y CB -0.537 37.857 38.460 -0.111 0.000 0.975 96 Y HN 0.255 nan 8.280 nan 0.000 0.498 97 A N -0.016 122.938 122.820 0.225 0.000 1.902 97 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 97 A C 1.974 179.584 177.584 0.043 0.000 1.181 97 A CA 1.938 54.085 52.037 0.183 0.000 0.623 97 A CB -0.871 18.287 19.000 0.262 0.000 0.818 97 A HN 0.546 nan 8.150 nan 0.000 0.443 98 D N -0.167 120.252 120.400 0.033 0.000 2.123 98 D HA -0.121 4.518 4.640 -0.002 0.000 0.196 98 D C 2.069 178.155 176.300 -0.357 0.000 0.992 98 D CA 1.585 55.595 54.000 0.016 0.000 0.833 98 D CB -0.779 40.181 40.800 0.267 0.000 0.954 98 D HN 0.446 nan 8.370 nan 0.000 0.455 99 G N 0.569 108.902 108.800 -0.779 0.000 2.418 99 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 99 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 99 G C 1.675 176.299 174.900 -0.461 0.000 1.158 99 G CA 0.592 44.995 45.100 -1.163 0.000 0.771 99 G HN 0.199 nan 8.290 nan 0.000 0.545 100 M N 0.473 119.848 119.600 -0.375 0.000 2.132 100 M HA -0.045 4.434 4.480 -0.002 0.000 0.263 100 M C 2.420 178.648 176.300 -0.120 0.000 1.065 100 M CA 1.065 56.179 55.300 -0.310 0.000 1.122 100 M CB -0.528 31.770 32.600 -0.504 0.000 1.365 100 M HN 0.109 nan 8.290 nan 0.000 0.411 101 N N 1.113 119.774 118.700 -0.065 0.000 2.104 101 N HA -0.107 4.632 4.740 -0.002 0.000 0.190 101 N C 1.741 177.285 175.510 0.056 0.000 1.024 101 N CA 1.768 54.842 53.050 0.041 0.000 0.853 101 N CB -0.508 38.033 38.487 0.090 0.000 1.008 101 N HN 0.348 nan 8.380 nan 0.000 0.424 102 A N 0.558 123.414 122.820 0.060 0.000 1.883 102 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 102 A C 2.103 179.819 177.584 0.219 0.000 1.186 102 A CA 1.249 53.390 52.037 0.174 0.000 0.624 102 A CB -1.085 18.064 19.000 0.249 0.000 0.822 102 A HN 0.598 nan 8.150 nan 0.000 0.444 103 W N 0.394 121.695 121.300 0.002 0.000 2.436 103 W HA -0.083 4.574 4.660 -0.004 0.000 0.284 103 W C 1.680 178.135 176.519 -0.107 0.000 1.225 103 W CA 1.376 58.628 57.345 -0.155 0.000 1.271 103 W CB -0.110 29.059 29.460 -0.485 0.000 1.114 103 W HN 0.340 nan 8.180 nan 0.000 0.559 104 I N 0.592 121.148 120.570 -0.022 0.000 2.315 104 I HA -0.295 3.874 4.170 -0.002 0.000 0.248 104 I C 2.099 178.128 176.117 -0.147 0.000 1.117 104 I CA 1.371 62.620 61.300 -0.085 0.000 1.404 104 I CB -0.677 37.339 38.000 0.027 0.000 1.071 104 I HN -0.211 nan 8.210 nan 0.000 0.419 105 D N 1.468 121.815 120.400 -0.088 0.000 2.092 105 D HA -0.194 4.445 4.640 -0.002 0.000 0.193 105 D C 2.159 178.352 176.300 -0.178 0.000 0.994 105 D CA 1.439 55.388 54.000 -0.085 0.000 0.828 105 D CB -0.225 40.566 40.800 -0.015 0.000 0.963 105 D HN 0.290 nan 8.370 nan 0.000 0.450 106 K N 0.356 120.588 120.400 -0.281 0.000 2.063 106 K HA -0.104 4.215 4.320 -0.002 0.000 0.208 106 K C 2.236 178.554 176.600 -0.470 0.000 1.048 106 K CA 0.647 56.693 56.287 -0.402 0.000 0.928 106 K CB -0.212 31.908 32.500 -0.634 0.000 0.713 106 K HN -0.017 nan 8.250 nan 0.000 0.442 107 V N 1.834 121.392 119.914 -0.592 0.000 2.287 107 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 107 V C 1.434 177.379 176.094 -0.249 0.000 1.053 107 V CA 1.940 63.990 62.300 -0.415 0.000 1.027 107 V CB -0.571 31.047 31.823 -0.341 0.000 0.646 107 V HN 0.388 nan 8.190 nan 0.000 0.447 108 N N -1.199 117.377 118.700 -0.208 0.000 2.550 108 N HA -0.089 4.650 4.740 -0.002 0.000 0.186 108 N C 1.527 176.970 175.510 -0.112 0.000 1.110 108 N CA 0.945 53.909 53.050 -0.143 0.000 0.912 108 N CB 0.103 38.524 38.487 -0.109 0.000 0.968 108 N HN 0.369 nan 8.380 nan 0.000 0.448 109 T N -0.657 113.820 114.554 -0.128 0.000 3.039 109 T HA 0.092 4.441 4.350 -0.002 0.000 0.250 109 T C 0.702 175.346 174.700 -0.093 0.000 1.052 109 T CA 0.499 62.541 62.100 -0.097 0.000 1.125 109 T CB 0.201 69.011 68.868 -0.097 0.000 0.908 109 T HN 0.095 nan 8.240 nan 0.000 0.473 110 N N 1.071 119.699 118.700 -0.120 0.000 2.599 110 N HA 0.209 4.948 4.740 -0.002 0.000 0.309 110 N C -2.280 173.175 175.510 -0.091 0.000 1.743 110 N CA -1.312 51.677 53.050 -0.102 0.000 0.918 110 N CB 1.358 39.771 38.487 -0.125 0.000 1.339 110 N HN 0.226 nan 8.380 nan 0.000 0.493 111 P HA -0.022 nan 4.420 nan 0.000 0.225 111 P C 0.613 177.889 177.300 -0.039 0.000 1.156 111 P CA 0.956 64.015 63.100 -0.069 0.000 0.787 111 P CB 0.501 32.162 31.700 -0.065 0.000 0.802 112 E N 0.074 120.254 120.200 -0.032 0.000 2.204 112 E HA -0.115 4.234 4.350 -0.002 0.000 0.195 112 E C 1.548 178.142 176.600 -0.010 0.000 0.990 112 E CA 1.967 58.356 56.400 -0.018 0.000 0.821 112 E CB -1.338 28.353 29.700 -0.016 0.000 0.750 112 E HN 0.404 nan 8.360 nan 0.000 0.477 113 T N -2.697 111.850 114.554 -0.012 0.000 2.954 113 T HA 0.263 4.612 4.350 -0.002 0.000 0.252 113 T C 1.496 176.209 174.700 0.021 0.000 0.983 113 T CA -0.245 61.858 62.100 0.006 0.000 0.941 113 T CB -0.014 68.858 68.868 0.006 0.000 1.141 113 T HN 0.040 nan 8.240 nan 0.000 0.500 114 L N 0.180 121.401 121.223 -0.003 0.000 2.638 114 L HA 0.493 4.832 4.340 -0.002 0.000 0.232 114 L C 0.256 177.150 176.870 0.041 0.000 1.099 114 L CA -0.296 54.558 54.840 0.023 0.000 0.883 114 L CB 0.224 42.235 42.059 -0.080 0.000 1.136 114 L HN 0.178 nan 8.230 nan 0.000 0.492 115 L N 2.548 123.778 121.223 0.011 0.000 2.361 115 L HA 0.361 4.700 4.340 -0.002 0.000 0.278 115 L C -2.071 174.871 176.870 0.121 0.000 1.113 115 L CA -1.554 53.306 54.840 0.033 0.000 0.849 115 L CB 0.083 42.131 42.059 -0.018 0.000 1.155 115 L HN -0.199 nan 8.230 nan 0.000 0.452 116 P HA -0.051 nan 4.420 nan 0.000 0.261 116 P C 0.264 177.630 177.300 0.110 0.000 1.173 116 P CA 0.198 63.420 63.100 0.204 0.000 0.760 116 P CB 0.441 32.334 31.700 0.321 0.000 0.783 117 K N 3.141 123.543 120.400 0.003 0.000 2.127 117 K HA -0.298 4.021 4.320 -0.002 0.000 0.208 117 K C 1.430 177.941 176.600 -0.149 0.000 1.047 117 K CA 1.788 58.042 56.287 -0.055 0.000 0.927 117 K CB -0.051 32.410 32.500 -0.066 0.000 0.716 117 K HN 0.337 nan 8.250 nan 0.000 0.450 118 Q N -0.362 119.231 119.800 -0.346 0.000 2.226 118 Q HA -0.100 4.239 4.340 -0.002 0.000 0.204 118 Q C 1.692 177.364 176.000 -0.547 0.000 0.975 118 Q CA 1.557 56.982 55.803 -0.630 0.000 0.866 118 Q CB -0.227 27.671 28.738 -1.400 0.000 0.915 118 Q HN 0.312 nan 8.270 nan 0.000 0.440 119 F N 0.632 120.380 119.950 -0.336 0.000 2.171 119 F HA -0.172 4.354 4.527 -0.001 0.000 0.300 119 F C 1.851 177.549 175.800 -0.170 0.000 1.090 119 F CA 0.973 58.811 58.000 -0.270 0.000 1.293 119 F CB -0.296 38.571 39.000 -0.222 0.000 1.013 119 F HN 0.146 nan 8.300 nan 0.000 0.486 120 N N -0.309 118.418 118.700 0.045 0.000 2.080 120 N HA -0.120 4.619 4.740 -0.002 0.000 0.189 120 N C 1.919 177.409 175.510 -0.034 0.000 1.036 120 N CA 1.909 54.966 53.050 0.011 0.000 0.846 120 N CB -1.035 37.446 38.487 -0.010 0.000 1.015 120 N HN 0.152 nan 8.380 nan 0.000 0.423 121 T N 0.600 115.081 114.554 -0.121 0.000 2.665 121 T HA -0.120 4.229 4.350 -0.002 0.000 0.268 121 T C 1.460 175.989 174.700 -0.285 0.000 1.035 121 T CA 1.216 63.165 62.100 -0.251 0.000 1.151 121 T CB -0.378 68.239 68.868 -0.418 0.000 0.862 121 T HN 0.183 nan 8.240 nan 0.000 0.438 122 F N 0.636 120.569 119.950 -0.028 0.000 2.789 122 F HA 0.362 4.888 4.527 -0.002 0.000 0.300 122 F C 1.783 177.735 175.800 0.254 0.000 1.132 122 F CA 0.080 58.169 58.000 0.148 0.000 1.404 122 F CB -0.163 39.031 39.000 0.323 0.000 1.114 122 F HN 0.304 nan 8.300 nan 0.000 0.584 123 G N 1.154 110.124 108.800 0.282 0.000 2.248 123 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.263 123 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.263 123 G C -0.273 174.867 174.900 0.401 0.000 1.082 123 G CA 0.215 45.474 45.100 0.266 0.000 0.863 123 G HN 0.471 nan 8.290 nan 0.000 0.495 124 F N -2.105 118.009 119.950 0.275 0.000 2.817 124 F HA 0.862 5.388 4.527 -0.002 0.000 0.317 124 F C -0.281 175.704 175.800 0.308 0.000 1.168 124 F CA -0.752 57.397 58.000 0.248 0.000 0.911 124 F CB 0.842 39.980 39.000 0.230 0.000 1.337 124 F HN 0.603 nan 8.300 nan 0.000 0.464 125 T N -0.927 113.756 114.554 0.216 0.000 2.916 125 T HA 0.747 5.096 4.350 -0.002 0.000 0.292 125 T C -3.169 171.472 174.700 -0.098 0.000 1.055 125 T CA -2.170 59.835 62.100 -0.160 0.000 1.009 125 T CB 1.942 70.744 68.868 -0.110 0.000 1.118 125 T HN 0.626 nan 8.240 nan 0.000 0.497 126 P HA 0.362 nan 4.420 nan 0.000 0.271 126 P C -0.724 176.606 177.300 0.049 0.000 1.218 126 P CA -0.418 62.619 63.100 -0.105 0.000 0.780 126 P CB 0.722 32.274 31.700 -0.247 0.000 0.901 127 K N 1.639 122.130 120.400 0.152 0.000 2.280 127 K HA 0.476 4.795 4.320 -0.002 0.000 0.234 127 K C 0.431 177.155 176.600 0.207 0.000 1.028 127 K CA -0.877 55.482 56.287 0.120 0.000 0.882 127 K CB 1.364 33.907 32.500 0.073 0.000 1.194 127 K HN 0.298 nan 8.250 nan 0.000 0.458 128 R N 0.201 120.809 120.500 0.179 0.000 2.531 128 R HA 0.195 4.534 4.340 -0.002 0.000 0.273 128 R C -0.786 175.698 176.300 0.307 0.000 1.070 128 R CA -0.264 55.999 56.100 0.272 0.000 1.112 128 R CB 0.447 30.849 30.300 0.170 0.000 1.049 128 R HN 0.397 nan 8.270 nan 0.000 0.508 129 W N 1.016 122.360 121.300 0.075 0.000 2.509 129 W HA 0.282 4.941 4.660 -0.002 0.000 0.351 129 W C 0.140 176.717 176.519 0.098 0.000 1.107 129 W CA -0.518 56.880 57.345 0.089 0.000 1.264 129 W CB 0.940 30.456 29.460 0.094 0.000 1.312 129 W HN 0.573 nan 8.180 nan 0.000 0.608 130 E N 0.600 120.974 120.200 0.290 0.000 2.393 130 E HA 0.494 4.843 4.350 -0.002 0.000 0.265 130 E C -2.281 174.468 176.600 0.248 0.000 0.941 130 E CA -1.910 54.631 56.400 0.235 0.000 0.801 130 E CB 1.617 31.421 29.700 0.172 0.000 1.313 130 E HN -0.065 nan 8.360 nan 0.000 0.435 131 P HA -0.191 nan 4.420 nan 0.000 0.217 131 P C 0.875 178.274 177.300 0.165 0.000 1.151 131 P CA 1.123 64.318 63.100 0.158 0.000 0.849 131 P CB -0.032 31.745 31.700 0.130 0.000 0.787 132 F N 0.915 120.892 119.950 0.046 0.000 2.134 132 F HA -0.174 4.351 4.527 -0.002 0.000 0.299 132 F C 1.648 177.456 175.800 0.012 0.000 1.097 132 F CA 1.614 59.630 58.000 0.025 0.000 1.264 132 F CB -0.616 38.392 39.000 0.014 0.000 1.001 132 F HN -0.165 nan 8.300 nan 0.000 0.479 133 D N 0.194 120.632 120.400 0.063 0.000 2.144 133 D HA -0.144 4.495 4.640 -0.002 0.000 0.199 133 D C 2.526 178.817 176.300 -0.015 0.000 0.984 133 D CA 1.580 55.506 54.000 -0.125 0.000 0.834 133 D CB -0.432 40.245 40.800 -0.206 0.000 0.955 133 D HN 0.296 nan 8.370 nan 0.000 0.465 134 V N 1.589 121.570 119.914 0.113 0.000 2.358 134 V HA -0.177 3.942 4.120 -0.002 0.000 0.246 134 V C 2.609 178.640 176.094 -0.106 0.000 1.047 134 V CA 1.642 63.950 62.300 0.012 0.000 1.035 134 V CB -0.754 30.985 31.823 -0.140 0.000 0.658 134 V HN 0.155 nan 8.190 nan 0.000 0.452 135 A N -0.480 122.267 122.820 -0.122 0.000 1.902 135 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 135 A C 2.184 179.692 177.584 -0.126 0.000 1.181 135 A CA 1.802 53.770 52.037 -0.116 0.000 0.623 135 A CB -0.465 18.481 19.000 -0.089 0.000 0.818 135 A HN 0.389 nan 8.150 nan 0.000 0.443 136 M N -0.172 119.248 119.600 -0.300 0.000 2.374 136 M HA -0.038 4.441 4.480 -0.002 0.000 0.264 136 M C 1.856 178.030 176.300 -0.209 0.000 1.067 136 M CA 0.743 55.828 55.300 -0.359 0.000 1.103 136 M CB -1.043 31.161 32.600 -0.660 0.000 1.402 136 M HN 0.325 nan 8.290 nan 0.000 0.444 137 I N -0.712 119.801 120.570 -0.095 0.000 2.127 137 I HA -0.309 3.860 4.170 -0.002 0.000 0.241 137 I C 2.407 178.530 176.117 0.010 0.000 1.075 137 I CA 1.581 62.871 61.300 -0.017 0.000 1.334 137 I CB -1.439 36.604 38.000 0.071 0.000 1.040 137 I HN 0.188 nan 8.210 nan 0.000 0.405 138 F N 1.531 121.414 119.950 -0.112 0.000 2.146 138 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 138 F C 2.426 178.165 175.800 -0.101 0.000 1.096 138 F CA 1.373 59.322 58.000 -0.085 0.000 1.275 138 F CB -0.240 38.710 39.000 -0.082 0.000 1.008 138 F HN -0.205 nan 8.300 nan 0.000 0.480 139 V N 0.420 120.300 119.914 -0.056 0.000 2.295 139 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 139 V C 2.762 178.684 176.094 -0.288 0.000 1.049 139 V CA 1.970 64.165 62.300 -0.174 0.000 1.024 139 V CB -1.663 30.096 31.823 -0.107 0.000 0.648 139 V HN 0.535 nan 8.190 nan 0.000 0.447 140 G N -0.064 108.558 108.800 -0.297 0.000 2.422 140 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.218 140 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.218 140 G C 1.411 176.116 174.900 -0.325 0.000 1.146 140 G CA 1.582 46.492 45.100 -0.317 0.000 0.769 140 G HN 0.616 nan 8.290 nan 0.000 0.547 141 T N -4.084 110.288 114.554 -0.303 0.000 3.228 141 T HA 0.505 4.854 4.350 -0.002 0.000 0.278 141 T C 0.986 175.493 174.700 -0.323 0.000 1.014 141 T CA 0.206 62.115 62.100 -0.318 0.000 0.904 141 T CB 0.611 69.409 68.868 -0.115 0.000 1.110 141 T HN 0.103 nan 8.240 nan 0.000 0.541 142 M N 0.175 119.535 119.600 -0.401 0.000 1.708 142 M HA 0.637 5.116 4.480 -0.002 0.000 0.222 142 M C 1.588 177.709 176.300 -0.298 0.000 1.127 142 M CA 0.938 56.082 55.300 -0.260 0.000 0.938 142 M CB -0.252 32.002 32.600 -0.577 0.000 1.754 142 M HN 0.109 nan 8.290 nan 0.000 0.635 143 A N 0.409 122.989 122.820 -0.400 0.000 1.881 143 A HA 0.194 4.513 4.320 -0.002 0.000 0.210 143 A C 1.712 179.180 177.584 -0.193 0.000 1.239 143 A CA 1.427 53.320 52.037 -0.239 0.000 0.629 143 A CB -0.895 17.999 19.000 -0.176 0.000 0.906 143 A HN 0.659 nan 8.150 nan 0.000 0.460 144 N N -1.187 117.373 118.700 -0.234 0.000 2.453 144 N HA -0.073 4.666 4.740 -0.002 0.000 0.183 144 N C 1.593 176.947 175.510 -0.260 0.000 1.041 144 N CA 0.496 53.420 53.050 -0.210 0.000 0.900 144 N CB 0.097 38.438 38.487 -0.243 0.000 0.961 144 N HN 0.148 nan 8.380 nan 0.000 0.443 145 R N -0.978 119.279 120.500 -0.404 0.000 2.383 145 R HA 0.170 4.509 4.340 -0.002 0.000 0.205 145 R C 0.264 176.258 176.300 -0.509 0.000 0.875 145 R CA 0.392 56.173 56.100 -0.532 0.000 1.039 145 R CB 0.193 29.983 30.300 -0.850 0.000 1.267 145 R HN 0.140 nan 8.270 nan 0.000 0.635 146 F N -0.761 119.128 119.950 -0.102 0.000 2.682 146 F HA 0.350 4.876 4.527 -0.002 0.000 0.308 146 F C 1.305 177.059 175.800 -0.076 0.000 1.093 146 F CA -0.118 57.831 58.000 -0.085 0.000 1.244 146 F CB 0.538 39.484 39.000 -0.090 0.000 1.052 146 F HN -0.220 nan 8.300 nan 0.000 0.573 147 S N -0.865 114.854 115.700 0.031 0.000 2.952 147 S HA 0.110 4.579 4.470 -0.002 0.000 0.251 147 S C 0.047 174.641 174.600 -0.010 0.000 1.021 147 S CA -0.140 58.070 58.200 0.016 0.000 1.067 147 S CB -0.206 62.994 63.200 -0.000 0.000 1.002 147 S HN 0.134 nan 8.310 nan 0.000 0.574 148 D N 1.215 121.600 120.400 -0.025 0.000 2.892 148 D HA 0.351 4.989 4.640 -0.002 0.000 0.291 148 D C -0.632 175.656 176.300 -0.020 0.000 1.341 148 D CA 0.018 54.000 54.000 -0.030 0.000 0.844 148 D CB 0.479 41.244 40.800 -0.057 0.000 1.093 148 D HN 0.097 nan 8.370 nan 0.000 0.480 149 S N -0.078 115.617 115.700 -0.009 0.000 2.489 149 S HA 0.569 5.038 4.470 -0.002 0.000 0.277 149 S C -0.095 174.498 174.600 -0.013 0.000 1.230 149 S CA -0.351 57.844 58.200 -0.009 0.000 1.053 149 S CB 1.616 64.814 63.200 -0.003 0.000 0.955 149 S HN 0.258 nan 8.310 nan 0.000 0.488 150 T N 0.706 115.253 114.554 -0.013 0.000 2.889 150 T HA 0.518 4.867 4.350 -0.002 0.000 0.315 150 T C -0.521 174.174 174.700 -0.008 0.000 1.291 150 T CA -0.581 61.513 62.100 -0.011 0.000 1.028 150 T CB 1.183 70.047 68.868 -0.006 0.000 1.235 150 T HN 0.501 nan 8.240 nan 0.000 0.491 151 S N 1.658 117.356 115.700 -0.003 0.000 3.025 151 S HA 0.297 4.766 4.470 -0.002 0.000 0.251 151 S C 0.819 175.429 174.600 0.017 0.000 0.954 151 S CA -0.479 57.722 58.200 0.002 0.000 1.092 151 S CB 0.069 63.268 63.200 -0.002 0.000 1.079 151 S HN 0.753 nan 8.310 nan 0.000 0.543 152 E N 1.488 121.697 120.200 0.015 0.000 2.118 152 E HA -0.099 4.250 4.350 -0.002 0.000 0.195 152 E C 1.320 177.929 176.600 0.015 0.000 0.992 152 E CA 1.657 58.070 56.400 0.022 0.000 0.804 152 E CB -0.317 29.391 29.700 0.014 0.000 0.741 152 E HN 0.647 nan 8.360 nan 0.000 0.458 153 I N 1.375 121.949 120.570 0.007 0.000 2.202 153 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 153 I C 1.878 177.999 176.117 0.008 0.000 1.091 153 I CA 1.007 62.308 61.300 0.002 0.000 1.368 153 I CB -0.171 37.828 38.000 -0.001 0.000 1.058 153 I HN 0.019 nan 8.210 nan 0.000 0.410 154 D N 0.804 121.213 120.400 0.016 0.000 2.144 154 D HA -0.135 4.504 4.640 -0.002 0.000 0.200 154 D C 1.819 178.150 176.300 0.052 0.000 0.978 154 D CA 0.998 55.013 54.000 0.025 0.000 0.833 154 D CB -0.483 40.330 40.800 0.021 0.000 0.961 154 D HN 0.315 nan 8.370 nan 0.000 0.470 155 N N 0.936 119.682 118.700 0.077 0.000 2.137 155 N HA -0.149 4.590 4.740 -0.002 0.000 0.190 155 N C 1.871 177.417 175.510 0.060 0.000 1.017 155 N CA 0.391 53.539 53.050 0.164 0.000 0.859 155 N CB -0.493 38.136 38.487 0.235 0.000 1.002 155 N HN 0.195 nan 8.380 nan 0.000 0.428 156 L N 0.709 121.924 121.223 -0.014 0.000 2.056 156 L HA 0.073 4.412 4.340 -0.002 0.000 0.207 156 L C 2.049 178.890 176.870 -0.049 0.000 1.078 156 L CA 1.357 56.150 54.840 -0.078 0.000 0.749 156 L CB -0.827 41.197 42.059 -0.058 0.000 0.901 156 L HN 0.134 nan 8.230 nan 0.000 0.433 157 A N -0.536 122.278 122.820 -0.010 0.000 1.933 157 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 157 A C 2.241 179.839 177.584 0.023 0.000 1.175 157 A CA 1.936 53.975 52.037 0.003 0.000 0.628 157 A CB -1.009 17.997 19.000 0.010 0.000 0.814 157 A HN 0.508 nan 8.150 nan 0.000 0.444 158 L N -0.800 120.459 121.223 0.060 0.000 2.017 158 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 158 L C 2.232 179.165 176.870 0.105 0.000 1.073 158 L CA 2.105 57.011 54.840 0.110 0.000 0.745 158 L CB -0.555 41.612 42.059 0.180 0.000 0.894 158 L HN 0.321 nan 8.230 nan 0.000 0.432 159 L N -0.705 120.526 121.223 0.013 0.000 2.042 159 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 159 L C 2.320 179.160 176.870 -0.050 0.000 1.076 159 L CA 2.497 57.261 54.840 -0.127 0.000 0.749 159 L CB -1.104 40.657 42.059 -0.498 0.000 0.893 159 L HN 0.379 nan 8.230 nan 0.000 0.432 160 T N -0.351 114.175 114.554 -0.045 0.000 2.821 160 T HA -0.101 4.248 4.350 -0.002 0.000 0.267 160 T C 1.835 176.539 174.700 0.007 0.000 1.046 160 T CA 1.197 63.284 62.100 -0.023 0.000 1.139 160 T CB -0.415 68.438 68.868 -0.025 0.000 0.871 160 T HN 0.514 nan 8.240 nan 0.000 0.454 161 A N 0.924 123.759 122.820 0.025 0.000 1.970 161 A HA 0.196 4.515 4.320 -0.002 0.000 0.216 161 A C 2.192 179.811 177.584 0.058 0.000 1.170 161 A CA 0.720 52.776 52.037 0.032 0.000 0.645 161 A CB -0.553 18.469 19.000 0.035 0.000 0.816 161 A HN 0.469 nan 8.150 nan 0.000 0.447 162 L N -1.096 120.194 121.223 0.113 0.000 2.240 162 L HA -0.065 4.274 4.340 -0.002 0.000 0.211 162 L C 2.429 179.417 176.870 0.196 0.000 1.106 162 L CA 1.127 56.095 54.840 0.214 0.000 0.793 162 L CB -0.323 41.899 42.059 0.271 0.000 0.927 162 L HN 0.299 nan 8.230 nan 0.000 0.446 163 K N 0.015 120.477 120.400 0.103 0.000 2.155 163 K HA -0.134 4.185 4.320 -0.002 0.000 0.203 163 K C 1.546 178.173 176.600 0.046 0.000 1.052 163 K CA 1.227 57.558 56.287 0.074 0.000 0.948 163 K CB 0.079 32.596 32.500 0.027 0.000 0.728 163 K HN 0.191 nan 8.250 nan 0.000 0.448 164 D N 0.276 120.687 120.400 0.018 0.000 2.149 164 D HA -0.130 4.509 4.640 -0.002 0.000 0.201 164 D C 1.691 177.960 176.300 -0.052 0.000 0.972 164 D CA 1.083 55.075 54.000 -0.012 0.000 0.835 164 D CB 0.104 40.893 40.800 -0.018 0.000 0.966 164 D HN 0.120 nan 8.370 nan 0.000 0.476 165 K N -0.611 119.730 120.400 -0.098 0.000 2.007 165 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 165 K C 1.000 177.388 176.600 -0.353 0.000 1.047 165 K CA 1.073 57.188 56.287 -0.288 0.000 0.937 165 K CB -0.034 32.185 32.500 -0.468 0.000 0.718 165 K HN 0.130 nan 8.250 nan 0.000 0.438 166 Y N -0.067 120.245 120.300 0.020 0.000 2.481 166 Y HA 0.334 4.883 4.550 -0.002 0.000 0.247 166 Y C 0.469 176.380 175.900 0.018 0.000 1.151 166 Y CA 0.152 58.265 58.100 0.022 0.000 1.238 166 Y CB 1.290 39.768 38.460 0.030 0.000 1.179 166 Y HN 0.349 nan 8.280 nan 0.000 0.524 167 G N -0.358 108.516 108.800 0.124 0.000 2.699 167 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.686 167 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.686 167 G C 0.498 175.450 174.900 0.086 0.000 1.301 167 G CA -0.529 44.620 45.100 0.083 0.000 0.816 167 G HN -0.041 nan 8.290 nan 0.000 0.595 168 V N 0.906 120.851 119.914 0.052 0.000 2.231 168 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 168 V C 3.002 179.122 176.094 0.044 0.000 1.054 168 V CA 3.340 65.663 62.300 0.040 0.000 1.015 168 V CB -0.886 30.951 31.823 0.023 0.000 0.638 168 V HN 0.974 nan 8.190 nan 0.000 0.444 169 S N -1.010 114.716 115.700 0.043 0.000 2.406 169 S HA -0.202 4.266 4.470 -0.002 0.000 0.228 169 S C 1.904 176.531 174.600 0.045 0.000 1.020 169 S CA 1.303 59.526 58.200 0.039 0.000 0.965 169 S CB -0.256 62.963 63.200 0.032 0.000 0.798 169 S HN 0.591 nan 8.310 nan 0.000 0.488 170 Q N 1.719 121.554 119.800 0.059 0.000 2.137 170 Q HA 0.110 4.449 4.340 -0.002 0.000 0.198 170 Q C 2.109 178.137 176.000 0.046 0.000 0.960 170 Q CA 1.552 57.382 55.803 0.046 0.000 0.847 170 Q CB -0.980 27.810 28.738 0.087 0.000 0.915 170 Q HN 0.465 nan 8.270 nan 0.000 0.448 171 G N 0.518 109.393 108.800 0.125 0.000 2.440 171 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.218 171 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.218 171 G C 1.402 176.374 174.900 0.120 0.000 1.154 171 G CA 1.128 46.324 45.100 0.159 0.000 0.767 171 G HN 0.424 nan 8.290 nan 0.000 0.552 172 M N 1.374 121.025 119.600 0.085 0.000 2.132 172 M HA 0.224 4.703 4.480 -0.002 0.000 0.263 172 M C 2.590 178.973 176.300 0.138 0.000 1.065 172 M CA 1.708 57.068 55.300 0.100 0.000 1.122 172 M CB -0.263 32.370 32.600 0.055 0.000 1.365 172 M HN 0.200 nan 8.290 nan 0.000 0.411 173 A N -1.255 121.609 122.820 0.073 0.000 2.014 173 A HA 0.002 4.321 4.320 -0.002 0.000 0.218 173 A C 2.077 179.681 177.584 0.034 0.000 1.163 173 A CA 1.469 53.538 52.037 0.053 0.000 0.652 173 A CB -0.919 18.091 19.000 0.017 0.000 0.808 173 A HN 0.373 nan 8.150 nan 0.000 0.449 174 V N -1.397 118.515 119.914 -0.004 0.000 2.453 174 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 174 V C 2.171 178.293 176.094 0.046 0.000 1.048 174 V CA 1.713 63.981 62.300 -0.052 0.000 1.049 174 V CB -0.937 30.756 31.823 -0.217 0.000 0.672 174 V HN 0.614 nan 8.190 nan 0.000 0.457 175 F N 2.212 122.158 119.950 -0.007 0.000 2.091 175 F HA -0.241 4.284 4.527 -0.002 0.000 0.299 175 F C 2.222 178.037 175.800 0.024 0.000 1.103 175 F CA 2.030 60.035 58.000 0.009 0.000 1.228 175 F CB -0.296 38.713 39.000 0.016 0.000 0.984 175 F HN 0.226 nan 8.300 nan 0.000 0.477 176 N N 0.029 118.814 118.700 0.142 0.000 2.512 176 N HA -0.146 4.593 4.740 -0.002 0.000 0.183 176 N C 1.724 177.287 175.510 0.088 0.000 1.073 176 N CA 0.784 53.890 53.050 0.093 0.000 0.911 176 N CB -0.387 38.188 38.487 0.147 0.000 0.964 176 N HN 0.570 nan 8.380 nan 0.000 0.447 177 Q N 0.168 119.999 119.800 0.052 0.000 2.204 177 Q HA 0.130 4.469 4.340 -0.002 0.000 0.198 177 Q C 1.740 177.806 176.000 0.110 0.000 0.946 177 Q CA 0.414 56.281 55.803 0.105 0.000 0.859 177 Q CB 0.289 29.049 28.738 0.036 0.000 0.946 177 Q HN 0.287 nan 8.270 nan 0.000 0.474 178 L N -0.019 121.155 121.223 -0.082 0.000 2.162 178 L HA 0.050 4.389 4.340 -0.002 0.000 0.205 178 L C 0.987 177.584 176.870 -0.455 0.000 1.086 178 L CA 0.666 55.378 54.840 -0.212 0.000 0.778 178 L CB 0.277 42.213 42.059 -0.205 0.000 0.928 178 L HN -0.080 nan 8.230 nan 0.000 0.446 179 K N 0.659 120.720 120.400 -0.565 0.000 2.954 179 K HA 0.142 4.461 4.320 -0.002 0.000 0.171 179 K C -0.952 175.385 176.600 -0.438 0.000 1.079 179 K CA -0.671 55.206 56.287 -0.685 0.000 0.908 179 K CB -0.177 31.826 32.500 -0.828 0.000 1.142 179 K HN 0.073 nan 8.250 nan 0.000 0.613 180 W N 2.027 123.213 121.300 -0.189 0.000 2.123 180 W HA 0.168 4.827 4.660 -0.002 0.000 0.351 180 W C 0.870 177.337 176.519 -0.085 0.000 1.292 180 W CA -0.972 56.307 57.345 -0.110 0.000 1.263 180 W CB 0.081 29.496 29.460 -0.074 0.000 1.165 180 W HN 0.196 nan 8.180 nan 0.000 0.590 181 L N 2.453 123.814 121.223 0.231 0.000 2.049 181 L HA 0.130 4.469 4.340 -0.002 0.000 0.203 181 L C 0.641 177.623 176.870 0.186 0.000 1.074 181 L CA 1.450 56.368 54.840 0.130 0.000 0.749 181 L CB -0.820 41.306 42.059 0.112 0.000 0.907 181 L HN 0.454 nan 8.230 nan 0.000 0.439 182 V N -2.197 117.852 119.914 0.225 0.000 2.962 182 V HA 0.597 4.716 4.120 -0.002 0.000 0.313 182 V C -0.861 175.244 176.094 0.018 0.000 1.099 182 V CA -0.996 61.404 62.300 0.167 0.000 0.971 182 V CB 1.648 33.529 31.823 0.096 0.000 1.028 182 V HN 0.342 nan 8.190 nan 0.000 0.430 183 N N 2.844 121.479 118.700 -0.109 0.000 2.504 183 N HA 0.530 5.269 4.740 -0.002 0.000 0.280 183 N C -2.098 173.305 175.510 -0.180 0.000 1.052 183 N CA -1.744 51.075 53.050 -0.385 0.000 0.887 183 N CB 2.523 40.543 38.487 -0.779 0.000 1.323 183 N HN 0.514 nan 8.380 nan 0.000 0.509 184 P HA -0.020 nan 4.420 nan 0.000 0.226 184 P C 0.792 178.043 177.300 -0.082 0.000 1.153 184 P CA 0.827 63.879 63.100 -0.080 0.000 0.777 184 P CB 0.202 31.862 31.700 -0.066 0.000 0.794 185 S N -1.600 114.026 115.700 -0.123 0.000 2.575 185 S HA 0.361 4.830 4.470 -0.002 0.000 0.215 185 S C 1.057 175.618 174.600 -0.065 0.000 0.966 185 S CA -0.329 57.818 58.200 -0.090 0.000 0.911 185 S CB -0.672 62.465 63.200 -0.106 0.000 0.780 185 S HN 0.168 nan 8.310 nan 0.000 0.514 186 A N 3.163 125.950 122.820 -0.056 0.000 2.520 186 A HA 0.468 4.787 4.320 -0.002 0.000 0.245 186 A C -2.210 175.371 177.584 -0.005 0.000 1.072 186 A CA -1.009 51.022 52.037 -0.010 0.000 0.761 186 A CB -0.630 18.384 19.000 0.022 0.000 1.004 186 A HN 0.314 nan 8.150 nan 0.000 0.499 187 P HA 0.252 nan 4.420 nan 0.000 0.267 187 P C -0.079 177.222 177.300 0.002 0.000 1.205 187 P CA 0.293 63.393 63.100 0.000 0.000 0.765 187 P CB 0.718 32.419 31.700 0.002 0.000 0.828 188 T N -1.411 113.144 114.554 0.001 0.000 2.887 188 T HA 0.317 4.666 4.350 -0.002 0.000 0.288 188 T C 0.994 175.696 174.700 0.002 0.000 1.021 188 T CA -0.565 61.536 62.100 0.002 0.000 1.000 188 T CB 1.173 70.044 68.868 0.005 0.000 1.034 188 T HN 0.123 nan 8.240 nan 0.000 0.467 189 T N 1.691 116.246 114.554 0.000 0.000 2.904 189 T HA 0.154 4.503 4.350 -0.002 0.000 0.267 189 T C 0.764 175.468 174.700 0.006 0.000 1.059 189 T CA 0.812 62.913 62.100 0.001 0.000 1.137 189 T CB -0.356 68.511 68.868 -0.001 0.000 0.879 189 T HN 0.576 nan 8.240 nan 0.000 0.467 190 I N 1.761 122.337 120.570 0.010 0.000 2.321 190 I HA 0.439 4.608 4.170 -0.002 0.000 0.291 190 I C 0.472 176.598 176.117 0.016 0.000 0.998 190 I CA -1.099 60.210 61.300 0.015 0.000 1.227 190 I CB 1.151 39.164 38.000 0.023 0.000 1.368 190 I HN 0.063 nan 8.210 nan 0.000 0.466 191 A N 5.362 128.190 122.820 0.013 0.000 2.466 191 A HA 0.167 4.486 4.320 -0.002 0.000 0.238 191 A C 1.393 178.987 177.584 0.016 0.000 1.074 191 A CA -0.046 51.998 52.037 0.012 0.000 0.774 191 A CB 0.484 19.490 19.000 0.009 0.000 1.015 191 A HN 0.810 nan 8.150 nan 0.000 0.498 192 V N -0.275 119.648 119.914 0.015 0.000 2.490 192 V HA -0.261 3.858 4.120 -0.002 0.000 0.250 192 V C 1.807 177.911 176.094 0.017 0.000 1.061 192 V CA 2.333 64.644 62.300 0.018 0.000 1.064 192 V CB -1.435 30.396 31.823 0.014 0.000 0.670 192 V HN 0.850 nan 8.190 nan 0.000 0.461 193 Q N 0.855 120.663 119.800 0.013 0.000 2.297 193 Q HA -0.124 4.215 4.340 -0.002 0.000 0.208 193 Q C 2.149 178.158 176.000 0.015 0.000 0.981 193 Q CA 1.988 57.798 55.803 0.012 0.000 0.876 193 Q CB -0.382 28.362 28.738 0.009 0.000 0.921 193 Q HN 0.768 nan 8.270 nan 0.000 0.446 194 E N 0.061 120.272 120.200 0.018 0.000 2.057 194 E HA 0.079 4.428 4.350 -0.002 0.000 0.190 194 E C 0.616 177.232 176.600 0.026 0.000 0.969 194 E CA 1.132 57.544 56.400 0.020 0.000 0.812 194 E CB 0.317 30.029 29.700 0.021 0.000 0.777 194 E HN 0.332 nan 8.360 nan 0.000 0.455 195 S N 0.122 115.842 115.700 0.033 0.000 2.643 195 S HA 0.407 4.876 4.470 -0.002 0.000 0.266 195 S C -1.161 173.474 174.600 0.057 0.000 1.130 195 S CA -1.014 57.212 58.200 0.043 0.000 0.817 195 S CB 1.295 64.525 63.200 0.050 0.000 1.107 195 S HN 0.275 nan 8.310 nan 0.000 0.471 196 N N -0.954 117.790 118.700 0.072 0.000 2.571 196 N HA 0.589 5.328 4.740 -0.002 0.000 0.273 196 N C -1.778 173.830 175.510 0.164 0.000 1.340 196 N CA -1.046 52.066 53.050 0.104 0.000 0.789 196 N CB 0.813 39.351 38.487 0.084 0.000 1.514 196 N HN 0.646 nan 8.380 nan 0.000 0.499 197 Y N 1.231 121.558 120.300 0.046 0.000 2.335 197 Y HA 0.359 4.908 4.550 -0.002 0.000 0.331 197 Y C -1.515 174.421 175.900 0.060 0.000 1.094 197 Y CA -1.821 56.317 58.100 0.063 0.000 1.253 197 Y CB 0.993 39.510 38.460 0.095 0.000 1.203 197 Y HN 0.610 nan 8.280 nan 0.000 0.508 198 P HA 0.009 nan 4.420 nan 0.000 0.227 198 P C -0.293 176.836 177.300 -0.285 0.000 1.161 198 P CA 0.812 63.770 63.100 -0.236 0.000 0.788 198 P CB 0.512 32.072 31.700 -0.234 0.000 0.822 199 L N -0.260 120.668 121.223 -0.491 0.000 2.439 199 L HA 0.347 4.686 4.340 -0.002 0.000 0.261 199 L C 0.569 177.361 176.870 -0.130 0.000 1.153 199 L CA -0.533 54.097 54.840 -0.350 0.000 0.808 199 L CB 0.367 42.142 42.059 -0.474 0.000 1.126 199 L HN -0.252 nan 8.230 nan 0.000 0.460 200 K N 1.012 121.239 120.400 -0.288 0.000 2.378 200 K HA 0.612 4.931 4.320 -0.002 0.000 0.252 200 K C -1.474 174.948 176.600 -0.296 0.000 0.931 200 K CA -0.279 55.953 56.287 -0.092 0.000 0.794 200 K CB 1.584 34.068 32.500 -0.026 0.000 1.181 200 K HN 0.149 nan 8.250 nan 0.000 0.425 201 F N 1.079 121.070 119.950 0.069 0.000 2.538 201 F HA 0.386 4.912 4.527 -0.002 0.000 0.325 201 F C 0.750 176.585 175.800 0.058 0.000 1.066 201 F CA -0.927 57.114 58.000 0.067 0.000 0.946 201 F CB 1.352 40.405 39.000 0.087 0.000 1.199 201 F HN 0.418 nan 8.300 nan 0.000 0.473 202 N N 2.036 120.862 118.700 0.211 0.000 2.483 202 N HA 0.006 4.745 4.740 -0.002 0.000 0.264 202 N C -0.524 175.084 175.510 0.164 0.000 1.197 202 N CA 0.103 53.241 53.050 0.146 0.000 0.927 202 N CB 0.704 39.256 38.487 0.108 0.000 1.065 202 N HN 0.815 nan 8.380 nan 0.000 0.461 203 Q N 2.136 122.017 119.800 0.136 0.000 2.233 203 Q HA 0.214 4.553 4.340 -0.002 0.000 0.340 203 Q C -0.563 175.508 176.000 0.118 0.000 0.899 203 Q CA -0.480 55.408 55.803 0.142 0.000 1.139 203 Q CB 0.631 29.460 28.738 0.152 0.000 1.273 203 Q HN 0.480 nan 8.270 nan 0.000 0.431 204 Q N 0.941 120.793 119.800 0.087 0.000 2.164 204 Q HA 0.139 4.478 4.340 -0.002 0.000 0.226 204 Q C -0.243 175.772 176.000 0.026 0.000 0.813 204 Q CA -0.011 55.827 55.803 0.058 0.000 0.978 204 Q CB 0.471 29.235 28.738 0.044 0.000 1.149 204 Q HN 0.715 nan 8.270 nan 0.000 0.489 205 N N 0.713 119.430 118.700 0.029 0.000 2.758 205 N HA -0.195 4.544 4.740 -0.002 0.000 0.248 205 N C -0.087 175.424 175.510 0.002 0.000 1.076 205 N CA 0.341 53.388 53.050 -0.004 0.000 0.696 205 N CB -0.497 37.952 38.487 -0.062 0.000 0.979 205 N HN 0.008 nan 8.380 nan 0.000 0.550 206 S N -0.064 115.648 115.700 0.021 0.000 2.465 206 S HA -0.209 4.260 4.470 -0.002 0.000 0.241 206 S C 1.847 176.453 174.600 0.010 0.000 1.000 206 S CA 1.313 59.523 58.200 0.017 0.000 0.964 206 S CB -0.050 63.165 63.200 0.025 0.000 0.763 206 S HN 0.696 nan 8.310 nan 0.000 0.512 207 Q N 1.692 121.498 119.800 0.010 0.000 2.541 207 Q HA -0.055 4.284 4.340 -0.002 0.000 0.215 207 Q C 0.797 176.795 176.000 -0.004 0.000 0.977 207 Q CA 0.852 56.658 55.803 0.005 0.000 0.934 207 Q CB -0.859 27.885 28.738 0.009 0.000 0.988 207 Q HN 0.596 nan 8.270 nan 0.000 0.521 208 T N 0.000 114.549 114.554 -0.009 0.000 3.816 208 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 208 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 208 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658