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 2pdw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSDTSHKDYP FHEEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 S N 0.127 115.806 115.700 -0.034 0.000 2.528 2 S HA 0.219 4.705 4.470 0.027 0.000 0.219 2 S C 0.688 175.297 174.600 0.014 0.000 0.985 2 S CA 0.379 58.559 58.200 -0.035 0.000 0.914 2 S CB -0.085 62.963 63.200 -0.253 0.000 0.776 2 S HN 0.691 nan 8.310 nan 0.000 0.526 3 R N -0.014 120.479 120.500 -0.010 0.000 2.807 3 R HA 0.660 5.017 4.340 0.027 0.000 0.276 3 R C -1.421 174.855 176.300 -0.040 0.000 0.979 3 R CA -0.727 55.353 56.100 -0.033 0.000 0.928 3 R CB 1.920 32.196 30.300 -0.039 0.000 1.191 3 R HN 0.275 nan 8.270 nan 0.000 0.471 4 I N 2.058 122.587 120.570 -0.070 0.000 2.493 4 I HA 0.314 4.500 4.170 0.027 0.000 0.298 4 I C -0.652 175.426 176.117 -0.065 0.000 0.998 4 I CA -1.027 60.235 61.300 -0.063 0.000 1.137 4 I CB 1.511 39.470 38.000 -0.069 0.000 1.310 4 I HN 0.438 nan 8.210 nan 0.000 0.445 5 L N 7.430 128.628 121.223 -0.042 0.000 2.331 5 L HA 0.292 4.648 4.340 0.027 0.000 0.278 5 L C -0.831 176.024 176.870 -0.024 0.000 1.106 5 L CA -0.601 54.224 54.840 -0.027 0.000 0.824 5 L CB 0.991 43.039 42.059 -0.018 0.000 1.142 5 L HN 0.513 nan 8.230 nan 0.000 0.443 6 L N 4.037 125.255 121.223 -0.008 0.000 2.416 6 L HA 0.191 4.547 4.340 0.027 0.000 0.262 6 L C 1.458 178.337 176.870 0.015 0.000 1.093 6 L CA -0.033 54.810 54.840 0.006 0.000 0.801 6 L CB 0.895 42.977 42.059 0.039 0.000 1.191 6 L HN 0.646 nan 8.230 nan 0.000 0.459 7 N N 0.182 118.894 118.700 0.019 0.000 2.571 7 N HA -0.135 4.621 4.740 0.027 0.000 0.189 7 N C 0.375 175.908 175.510 0.039 0.000 1.154 7 N CA 0.335 53.400 53.050 0.025 0.000 0.907 7 N CB -0.082 38.420 38.487 0.024 0.000 0.977 7 N HN 0.681 nan 8.380 nan 0.000 0.449 8 N N -0.016 118.705 118.700 0.035 0.000 2.236 8 N HA 0.082 4.839 4.740 0.027 0.000 0.196 8 N C 1.125 176.642 175.510 0.012 0.000 1.114 8 N CA 0.530 53.592 53.050 0.021 0.000 0.859 8 N CB 0.120 38.602 38.487 -0.007 0.000 0.982 8 N HN 0.304 nan 8.380 nan 0.000 0.493 9 G N -0.698 108.113 108.800 0.018 0.000 2.162 9 G HA2 -0.197 3.780 3.960 0.027 0.000 0.260 9 G HA3 -0.197 3.780 3.960 0.027 0.000 0.260 9 G C 0.213 175.125 174.900 0.020 0.000 0.976 9 G CA 0.350 45.459 45.100 0.014 0.000 0.655 9 G HN 0.844 nan 8.290 nan 0.000 0.533 10 A N -0.337 122.507 122.820 0.040 0.000 2.282 10 A HA 0.766 5.102 4.320 0.027 0.000 0.319 10 A C 0.361 177.992 177.584 0.078 0.000 1.121 10 A CA -0.354 51.728 52.037 0.076 0.000 0.836 10 A CB 0.768 19.841 19.000 0.122 0.000 1.146 10 A HN 0.310 nan 8.150 nan 0.000 0.494 11 K N 0.905 121.353 120.400 0.081 0.000 2.183 11 K HA 0.463 4.799 4.320 0.027 0.000 0.274 11 K C -0.917 175.647 176.600 -0.060 0.000 1.009 11 K CA -0.053 56.242 56.287 0.014 0.000 0.888 11 K CB 1.709 34.215 32.500 0.011 0.000 1.078 11 K HN 0.756 nan 8.250 nan 0.000 0.459 12 M N 4.386 123.820 119.600 -0.278 0.000 2.243 12 M HA 0.328 4.825 4.480 0.027 0.000 0.324 12 M C -2.568 173.474 176.300 -0.431 0.000 1.031 12 M CA -2.095 52.737 55.300 -0.781 0.000 0.949 12 M CB 1.849 33.882 32.600 -0.945 0.000 1.615 12 M HN 0.189 nan 8.290 nan 0.000 0.430 13 P HA 0.045 nan 4.420 nan 0.000 0.267 13 P C 0.438 177.782 177.300 0.074 0.000 1.205 13 P CA 0.084 63.169 63.100 -0.025 0.000 0.765 13 P CB 0.200 31.982 31.700 0.137 0.000 0.828 14 I N 0.924 121.552 120.570 0.096 0.000 2.928 14 I HA 0.066 4.252 4.170 0.027 0.000 0.266 14 I C 0.308 176.507 176.117 0.137 0.000 1.234 14 I CA 0.916 62.269 61.300 0.090 0.000 1.483 14 I CB -0.115 37.913 38.000 0.047 0.000 1.097 14 I HN 0.098 nan 8.210 nan 0.000 0.455 15 L N 2.114 123.460 121.223 0.206 0.000 2.313 15 L HA 0.861 5.217 4.340 0.027 0.000 0.283 15 L C -0.041 176.952 176.870 0.205 0.000 1.013 15 L CA -0.318 54.620 54.840 0.164 0.000 0.816 15 L CB 1.240 43.374 42.059 0.124 0.000 1.236 15 L HN 0.146 nan 8.230 nan 0.000 0.419 16 G N 3.720 112.530 108.800 0.016 0.000 2.630 16 G HA2 0.554 4.531 3.960 0.027 0.000 0.296 16 G HA3 0.554 4.531 3.960 0.027 0.000 0.296 16 G C -1.973 173.007 174.900 0.135 0.000 1.285 16 G CA -0.754 44.239 45.100 -0.179 0.000 0.958 16 G HN 0.623 nan 8.290 nan 0.000 0.479 17 L N 1.325 122.612 121.223 0.106 0.000 2.275 17 L HA 0.715 5.072 4.340 0.027 0.000 0.288 17 L C 0.801 177.679 176.870 0.013 0.000 1.046 17 L CA -0.240 54.602 54.840 0.004 0.000 0.805 17 L CB 0.943 42.853 42.059 -0.250 0.000 1.193 17 L HN 0.641 nan 8.230 nan 0.000 0.426 18 G N 1.938 110.767 108.800 0.048 0.000 2.503 18 G HA2 0.422 4.399 3.960 0.027 0.000 0.257 18 G HA3 0.422 4.399 3.960 0.027 0.000 0.257 18 G C 0.396 175.336 174.900 0.066 0.000 1.214 18 G CA 0.297 45.452 45.100 0.090 0.000 0.839 18 G HN 0.817 nan 8.290 nan 0.000 0.559 19 T N -2.907 111.717 114.554 0.117 0.000 3.087 19 T HA 0.056 4.422 4.350 0.027 0.000 0.283 19 T C 0.121 174.818 174.700 -0.005 0.000 0.956 19 T CA -0.523 61.632 62.100 0.092 0.000 0.894 19 T CB -0.097 68.882 68.868 0.185 0.000 1.160 19 T HN 0.452 nan 8.240 nan 0.000 0.532 20 W N 4.026 125.018 121.300 -0.513 0.000 2.251 20 W HA 0.423 5.102 4.660 0.031 0.000 0.327 20 W C 0.521 176.826 176.519 -0.357 0.000 1.361 20 W CA -0.351 56.477 57.345 -0.862 0.000 1.234 20 W CB 0.067 28.909 29.460 -1.030 0.000 1.212 20 W HN 0.435 nan 8.180 nan 0.000 0.557 21 K N 2.091 122.216 120.400 -0.458 0.000 3.553 21 K HA -0.190 4.146 4.320 0.027 0.000 0.303 21 K C 0.245 176.710 176.600 -0.225 0.000 1.327 21 K CA 1.006 57.022 56.287 -0.452 0.000 0.983 21 K CB -1.938 30.111 32.500 -0.752 0.000 1.275 21 K HN 0.363 nan 8.250 nan 0.000 0.453 22 S N 2.437 118.057 115.700 -0.133 0.000 2.465 22 S HA 0.205 4.692 4.470 0.027 0.000 0.280 22 S C -2.118 172.460 174.600 -0.038 0.000 1.232 22 S CA -0.826 57.328 58.200 -0.076 0.000 1.066 22 S CB 0.575 63.751 63.200 -0.039 0.000 0.929 22 S HN 0.006 nan 8.310 nan 0.000 0.494 23 P HA 0.116 nan 4.420 nan 0.000 0.269 23 P C -1.793 175.507 177.300 -0.001 0.000 1.209 23 P CA -1.277 61.810 63.100 -0.021 0.000 0.776 23 P CB 0.121 31.803 31.700 -0.030 0.000 0.876 24 P HA -0.117 nan 4.420 nan 0.000 0.220 24 P C 1.321 178.627 177.300 0.011 0.000 1.148 24 P CA 1.630 64.743 63.100 0.022 0.000 0.803 24 P CB -0.346 31.372 31.700 0.030 0.000 0.782 25 G N -0.770 108.032 108.800 0.003 0.000 2.813 25 G HA2 -0.125 3.851 3.960 0.027 0.000 0.209 25 G HA3 -0.125 3.851 3.960 0.027 0.000 0.209 25 G C 1.329 176.224 174.900 -0.007 0.000 1.150 25 G CA 0.237 45.336 45.100 -0.001 0.000 0.785 25 G HN 0.323 nan 8.290 nan 0.000 0.535 26 Q N -1.122 118.671 119.800 -0.011 0.000 2.280 26 Q HA 0.256 4.613 4.340 0.027 0.000 0.244 26 Q C 2.080 178.068 176.000 -0.020 0.000 0.847 26 Q CA -0.169 55.623 55.803 -0.019 0.000 0.945 26 Q CB 0.864 29.586 28.738 -0.027 0.000 1.115 26 Q HN 0.235 nan 8.270 nan 0.000 0.513 27 V N 0.376 120.283 119.914 -0.012 0.000 2.719 27 V HA -0.158 3.978 4.120 0.027 0.000 0.252 27 V C 1.717 177.804 176.094 -0.013 0.000 1.065 27 V CA 1.973 64.266 62.300 -0.012 0.000 1.086 27 V CB -0.005 31.823 31.823 0.008 0.000 0.700 27 V HN 0.384 nan 8.190 nan 0.000 0.467 28 T N 0.123 114.672 114.554 -0.008 0.000 2.674 28 T HA -0.199 4.167 4.350 0.027 0.000 0.265 28 T C 1.790 176.478 174.700 -0.020 0.000 1.039 28 T CA 1.910 64.005 62.100 -0.010 0.000 1.150 28 T CB -0.214 68.652 68.868 -0.004 0.000 0.864 28 T HN 0.538 nan 8.240 nan 0.000 0.427 29 E N 1.406 121.593 120.200 -0.020 0.000 2.153 29 E HA -0.029 4.338 4.350 0.027 0.000 0.194 29 E C 2.147 178.723 176.600 -0.040 0.000 0.988 29 E CA 1.244 57.629 56.400 -0.026 0.000 0.811 29 E CB -0.538 29.149 29.700 -0.022 0.000 0.746 29 E HN 0.443 nan 8.360 nan 0.000 0.466 30 A N -0.143 122.649 122.820 -0.047 0.000 1.902 30 A HA -0.133 4.203 4.320 0.027 0.000 0.217 30 A C 2.472 179.993 177.584 -0.104 0.000 1.181 30 A CA 1.674 53.666 52.037 -0.074 0.000 0.623 30 A CB -0.686 18.270 19.000 -0.074 0.000 0.818 30 A HN 0.199 nan 8.150 nan 0.000 0.443 31 V N 0.041 119.907 119.914 -0.080 0.000 2.453 31 V HA -0.220 3.917 4.120 0.027 0.000 0.247 31 V C 2.387 178.438 176.094 -0.072 0.000 1.048 31 V CA 2.140 64.389 62.300 -0.086 0.000 1.049 31 V CB -0.646 31.151 31.823 -0.043 0.000 0.672 31 V HN 0.528 nan 8.190 nan 0.000 0.457 32 K N -0.128 120.242 120.400 -0.049 0.000 2.032 32 K HA -0.155 4.181 4.320 0.027 0.000 0.209 32 K C 2.108 178.681 176.600 -0.045 0.000 1.048 32 K CA 1.532 57.797 56.287 -0.038 0.000 0.927 32 K CB -0.491 31.994 32.500 -0.026 0.000 0.712 32 K HN 0.304 nan 8.250 nan 0.000 0.441 33 V N 1.441 121.323 119.914 -0.054 0.000 2.287 33 V HA -0.289 3.847 4.120 0.027 0.000 0.248 33 V C 2.376 178.430 176.094 -0.068 0.000 1.053 33 V CA 2.091 64.362 62.300 -0.050 0.000 1.027 33 V CB -0.710 31.086 31.823 -0.045 0.000 0.646 33 V HN 0.397 nan 8.190 nan 0.000 0.447 34 A N -0.085 122.649 122.820 -0.144 0.000 1.883 34 A HA -0.201 4.136 4.320 0.027 0.000 0.217 34 A C 2.165 179.713 177.584 -0.060 0.000 1.186 34 A CA 2.124 54.018 52.037 -0.238 0.000 0.624 34 A CB -0.579 18.062 19.000 -0.597 0.000 0.822 34 A HN 0.516 nan 8.150 nan 0.000 0.444 35 I N -0.189 120.348 120.570 -0.055 0.000 2.286 35 I HA -0.226 3.961 4.170 0.027 0.000 0.248 35 I C 1.779 177.876 176.117 -0.032 0.000 1.115 35 I CA 1.374 62.664 61.300 -0.017 0.000 1.392 35 I CB -0.502 37.494 38.000 -0.007 0.000 1.065 35 I HN 0.237 nan 8.210 nan 0.000 0.418 36 D N 0.536 120.917 120.400 -0.031 0.000 2.149 36 D HA -0.130 4.527 4.640 0.027 0.000 0.198 36 D C 2.185 178.463 176.300 -0.037 0.000 0.990 36 D CA 1.186 55.171 54.000 -0.025 0.000 0.839 36 D CB -0.105 40.685 40.800 -0.016 0.000 0.948 36 D HN 0.166 nan 8.370 nan 0.000 0.460 37 V N -1.017 118.866 119.914 -0.053 0.000 3.406 37 V HA 0.232 4.368 4.120 0.027 0.000 0.263 37 V C 1.764 177.700 176.094 -0.264 0.000 1.172 37 V CA 1.132 63.386 62.300 -0.077 0.000 1.140 37 V CB 0.562 32.380 31.823 -0.008 0.000 0.784 37 V HN 0.420 nan 8.190 nan 0.000 0.467 38 G N -1.927 106.657 108.800 -0.358 0.000 2.672 38 G HA2 -0.161 3.815 3.960 0.027 0.000 0.197 38 G HA3 -0.161 3.815 3.960 0.027 0.000 0.197 38 G C -0.108 174.403 174.900 -0.648 0.000 0.995 38 G CA -0.589 44.199 45.100 -0.520 0.000 0.754 38 G HN 0.314 nan 8.290 nan 0.000 0.505 39 Y N 1.266 121.121 120.300 -0.742 0.000 2.597 39 Y HA 0.512 5.078 4.550 0.027 0.000 0.336 39 Y C 1.723 177.604 175.900 -0.031 0.000 1.216 39 Y CA 0.207 58.150 58.100 -0.262 0.000 1.463 39 Y CB 0.637 39.021 38.460 -0.126 0.000 1.303 39 Y HN -0.011 nan 8.280 nan 0.000 0.576 40 R N 0.912 121.575 120.500 0.271 0.000 2.531 40 R HA 0.075 4.431 4.340 0.027 0.000 0.316 40 R C -0.709 175.794 176.300 0.338 0.000 0.955 40 R CA -0.081 56.162 56.100 0.238 0.000 1.120 40 R CB 0.109 30.523 30.300 0.190 0.000 1.361 40 R HN 0.789 nan 8.270 nan 0.000 0.534 41 H N 0.647 119.874 119.070 0.262 0.000 2.658 41 H HA 0.406 4.978 4.556 0.027 0.000 0.337 41 H C -0.974 174.507 175.328 0.254 0.000 1.009 41 H CA -0.674 55.543 56.048 0.282 0.000 1.231 41 H CB 1.255 31.160 29.762 0.238 0.000 1.508 41 H HN -0.190 nan 8.280 nan 0.000 0.517 42 I N 4.334 125.153 120.570 0.415 0.000 2.406 42 I HA 0.124 4.310 4.170 0.027 0.000 0.290 42 I C -0.282 176.016 176.117 0.301 0.000 0.999 42 I CA -0.580 60.858 61.300 0.230 0.000 1.124 42 I CB 1.298 39.384 38.000 0.143 0.000 1.289 42 I HN 0.722 nan 8.210 nan 0.000 0.441 43 D N 5.319 125.841 120.400 0.203 0.000 2.274 43 D HA 0.534 5.190 4.640 0.027 0.000 0.239 43 D C -0.831 175.614 176.300 0.242 0.000 1.104 43 D CA 0.110 54.256 54.000 0.243 0.000 0.840 43 D CB 0.994 41.922 40.800 0.213 0.000 1.100 43 D HN 0.538 nan 8.370 nan 0.000 0.477 44 C N 2.766 122.179 119.300 0.188 0.000 2.973 44 C HA 1.051 5.527 4.460 0.027 0.000 0.329 44 C C -0.386 174.521 174.990 -0.138 0.000 1.327 44 C CA -0.616 58.483 59.018 0.135 0.000 1.632 44 C CB 0.953 28.750 27.740 0.095 0.000 2.098 44 C HN 0.803 nan 8.230 nan 0.000 0.469 45 A N -0.800 121.785 122.820 -0.391 0.000 2.594 45 A HA 0.585 4.921 4.320 0.027 0.000 0.296 45 A C -0.118 177.275 177.584 -0.318 0.000 1.061 45 A CA -0.250 51.457 52.037 -0.551 0.000 0.689 45 A CB 0.197 18.507 19.000 -1.151 0.000 1.280 45 A HN 1.065 nan 8.150 nan 0.000 0.406 46 H N 1.245 120.196 119.070 -0.198 0.000 2.387 46 H HA -0.088 4.485 4.556 0.027 0.000 0.299 46 H C 1.577 176.773 175.328 -0.220 0.000 1.090 46 H CA 3.017 58.992 56.048 -0.123 0.000 1.332 46 H CB 0.343 30.059 29.762 -0.076 0.000 1.386 46 H HN 0.454 nan 8.280 nan 0.000 0.516 47 V N 0.175 119.779 119.914 -0.518 0.000 2.970 47 V HA -0.186 3.951 4.120 0.027 0.000 0.260 47 V C 1.188 177.142 176.094 -0.234 0.000 1.100 47 V CA 1.192 62.952 62.300 -0.901 0.000 1.122 47 V CB -0.760 30.195 31.823 -1.447 0.000 0.721 47 V HN 0.497 nan 8.190 nan 0.000 0.483 48 Y N 0.291 120.524 120.300 -0.111 0.000 2.516 48 Y HA 0.102 4.669 4.550 0.029 0.000 0.291 48 Y C 1.810 177.751 175.900 0.068 0.000 1.131 48 Y CA -0.142 58.001 58.100 0.071 0.000 1.281 48 Y CB -0.895 37.658 38.460 0.156 0.000 1.013 48 Y HN 0.458 nan 8.280 nan 0.000 0.554 49 Q N -0.030 119.846 119.800 0.126 0.000 2.489 49 Q HA -0.288 4.068 4.340 0.027 0.000 0.259 49 Q C 0.134 176.197 176.000 0.106 0.000 0.934 49 Q CA 1.025 56.883 55.803 0.091 0.000 1.131 49 Q CB -2.347 26.472 28.738 0.135 0.000 1.472 49 Q HN 0.890 nan 8.270 nan 0.000 0.560 50 N N -2.159 116.619 118.700 0.130 0.000 2.240 50 N HA 0.137 4.894 4.740 0.027 0.000 0.240 50 N C 0.580 176.152 175.510 0.102 0.000 1.277 50 N CA -0.384 52.733 53.050 0.112 0.000 0.873 50 N CB 0.504 39.063 38.487 0.120 0.000 1.222 50 N HN 0.121 nan 8.380 nan 0.000 0.507 51 E N 1.115 121.375 120.200 0.100 0.000 2.153 51 E HA -0.190 4.176 4.350 0.027 0.000 0.194 51 E C 1.183 177.820 176.600 0.062 0.000 0.988 51 E CA 0.897 57.347 56.400 0.084 0.000 0.811 51 E CB -0.047 29.706 29.700 0.089 0.000 0.746 51 E HN 0.358 nan 8.360 nan 0.000 0.466 52 N N 1.231 119.968 118.700 0.062 0.000 2.104 52 N HA -0.192 4.564 4.740 0.027 0.000 0.190 52 N C 1.469 176.999 175.510 0.033 0.000 1.024 52 N CA 1.467 54.543 53.050 0.044 0.000 0.853 52 N CB 0.073 38.587 38.487 0.046 0.000 1.008 52 N HN 0.071 nan 8.380 nan 0.000 0.424 53 E N -0.688 119.535 120.200 0.038 0.000 2.107 53 E HA -0.029 4.337 4.350 0.027 0.000 0.191 53 E C 2.067 178.681 176.600 0.024 0.000 0.982 53 E CA 0.602 57.018 56.400 0.028 0.000 0.809 53 E CB -0.166 29.552 29.700 0.030 0.000 0.756 53 E HN 0.100 nan 8.360 nan 0.000 0.459 54 V N 0.699 120.634 119.914 0.036 0.000 2.287 54 V HA -0.258 3.878 4.120 0.027 0.000 0.248 54 V C 2.287 178.390 176.094 0.015 0.000 1.053 54 V CA 2.115 64.433 62.300 0.030 0.000 1.027 54 V CB -1.154 30.700 31.823 0.052 0.000 0.646 54 V HN 0.463 nan 8.190 nan 0.000 0.447 55 G N -0.475 108.334 108.800 0.014 0.000 2.432 55 G HA2 -0.202 3.774 3.960 0.027 0.000 0.219 55 G HA3 -0.202 3.774 3.960 0.027 0.000 0.219 55 G C 1.660 176.557 174.900 -0.005 0.000 1.135 55 G CA 1.134 46.233 45.100 -0.002 0.000 0.767 55 G HN 0.389 nan 8.290 nan 0.000 0.550 56 V N 1.459 121.374 119.914 0.001 0.000 2.332 56 V HA -0.182 3.954 4.120 0.027 0.000 0.248 56 V C 3.306 179.397 176.094 -0.005 0.000 1.055 56 V CA 2.108 64.407 62.300 -0.002 0.000 1.038 56 V CB -0.829 30.995 31.823 0.002 0.000 0.651 56 V HN 0.492 nan 8.190 nan 0.000 0.450 57 A N -0.098 122.719 122.820 -0.005 0.000 1.877 57 A HA -0.167 4.169 4.320 0.027 0.000 0.216 57 A C 2.170 179.748 177.584 -0.011 0.000 1.186 57 A CA 1.935 53.966 52.037 -0.010 0.000 0.620 57 A CB -0.547 18.446 19.000 -0.013 0.000 0.822 57 A HN 0.491 nan 8.150 nan 0.000 0.443 58 I N -0.727 119.837 120.570 -0.011 0.000 2.163 58 I HA -0.309 3.878 4.170 0.027 0.000 0.243 58 I C 2.780 178.886 176.117 -0.019 0.000 1.085 58 I CA 1.897 63.188 61.300 -0.015 0.000 1.347 58 I CB -0.302 37.685 38.000 -0.022 0.000 1.044 58 I HN 0.375 nan 8.210 nan 0.000 0.408 59 Q N 1.027 120.815 119.800 -0.020 0.000 2.124 59 Q HA -0.250 4.107 4.340 0.027 0.000 0.202 59 Q C 1.934 177.925 176.000 -0.014 0.000 0.977 59 Q CA 1.713 57.504 55.803 -0.020 0.000 0.850 59 Q CB -0.153 28.573 28.738 -0.019 0.000 0.901 59 Q HN 0.333 nan 8.270 nan 0.000 0.429 60 E N -0.317 119.876 120.200 -0.011 0.000 2.106 60 E HA -0.116 4.251 4.350 0.027 0.000 0.192 60 E C 1.474 178.069 176.600 -0.008 0.000 0.984 60 E CA 1.102 57.497 56.400 -0.008 0.000 0.806 60 E CB 0.078 29.773 29.700 -0.008 0.000 0.750 60 E HN 0.140 nan 8.360 nan 0.000 0.458 61 K N -0.146 120.249 120.400 -0.009 0.000 2.228 61 K HA 0.008 4.345 4.320 0.027 0.000 0.202 61 K C 2.146 178.743 176.600 -0.005 0.000 1.051 61 K CA 0.470 56.753 56.287 -0.006 0.000 0.960 61 K CB -0.184 32.312 32.500 -0.006 0.000 0.743 61 K HN 0.254 nan 8.250 nan 0.000 0.458 62 L N 0.415 121.633 121.223 -0.008 0.000 2.056 62 L HA -0.097 4.259 4.340 0.027 0.000 0.207 62 L C 2.786 179.653 176.870 -0.005 0.000 1.078 62 L CA 1.151 55.987 54.840 -0.007 0.000 0.749 62 L CB -0.371 41.680 42.059 -0.014 0.000 0.901 62 L HN 0.148 nan 8.230 nan 0.000 0.433 63 R N 0.646 121.142 120.500 -0.006 0.000 2.075 63 R HA -0.164 4.192 4.340 0.027 0.000 0.232 63 R C 1.862 178.160 176.300 -0.003 0.000 1.126 63 R CA 1.463 57.560 56.100 -0.005 0.000 0.963 63 R CB -0.052 30.245 30.300 -0.006 0.000 0.858 63 R HN 0.411 nan 8.270 nan 0.000 0.435 64 E N 0.405 120.603 120.200 -0.003 0.000 2.482 64 E HA -0.098 4.268 4.350 0.027 0.000 0.196 64 E C -0.101 176.499 176.600 -0.000 0.000 1.047 64 E CA 0.164 56.563 56.400 -0.002 0.000 0.869 64 E CB 0.248 29.947 29.700 -0.002 0.000 0.836 64 E HN 0.322 nan 8.360 nan 0.000 0.520 65 Q N -0.995 118.806 119.800 0.001 0.000 2.494 65 Q HA -0.213 4.143 4.340 0.027 0.000 0.272 65 Q C 1.043 177.045 176.000 0.004 0.000 1.145 65 Q CA 0.324 56.129 55.803 0.003 0.000 0.943 65 Q CB -1.994 26.746 28.738 0.003 0.000 1.338 65 Q HN 0.225 nan 8.270 nan 0.000 0.492 66 V N -0.755 119.161 119.914 0.003 0.000 2.515 66 V HA -0.113 4.023 4.120 0.027 0.000 0.250 66 V C 1.107 177.205 176.094 0.007 0.000 1.058 66 V CA 1.823 64.124 62.300 0.003 0.000 1.064 66 V CB 0.243 32.066 31.823 -0.000 0.000 0.675 66 V HN 0.406 nan 8.190 nan 0.000 0.461 67 V N -3.397 116.522 119.914 0.009 0.000 3.147 67 V HA 0.578 4.715 4.120 0.027 0.000 0.306 67 V C -0.969 175.134 176.094 0.015 0.000 1.209 67 V CA -1.523 60.786 62.300 0.015 0.000 1.023 67 V CB 2.113 33.948 31.823 0.021 0.000 1.059 67 V HN 0.091 nan 8.190 nan 0.000 0.435 68 K N 0.781 121.194 120.400 0.021 0.000 2.110 68 K HA 0.526 4.863 4.320 0.027 0.000 0.263 68 K C 0.749 177.366 176.600 0.028 0.000 0.975 68 K CA -0.834 55.467 56.287 0.023 0.000 0.895 68 K CB 1.760 34.277 32.500 0.028 0.000 1.060 68 K HN 0.752 nan 8.250 nan 0.000 0.448 69 R N 2.358 122.872 120.500 0.024 0.000 2.117 69 R HA -0.188 4.168 4.340 0.027 0.000 0.243 69 R C 1.505 177.846 176.300 0.067 0.000 1.143 69 R CA 2.041 58.152 56.100 0.018 0.000 0.968 69 R CB -0.156 30.153 30.300 0.015 0.000 0.863 69 R HN 0.764 nan 8.270 nan 0.000 0.444 70 E N 0.296 120.549 120.200 0.089 0.000 2.265 70 E HA -0.212 4.155 4.350 0.027 0.000 0.196 70 E C 1.107 177.765 176.600 0.097 0.000 0.996 70 E CA 1.429 57.892 56.400 0.105 0.000 0.832 70 E CB -0.233 29.510 29.700 0.072 0.000 0.756 70 E HN 0.604 nan 8.360 nan 0.000 0.491 71 E N 0.600 120.848 120.200 0.080 0.000 2.371 71 E HA 0.127 4.494 4.350 0.027 0.000 0.194 71 E C 0.546 177.216 176.600 0.116 0.000 1.012 71 E CA -0.042 56.410 56.400 0.087 0.000 0.860 71 E CB 0.209 29.947 29.700 0.063 0.000 0.811 71 E HN 0.205 nan 8.360 nan 0.000 0.502 72 L N 0.657 121.942 121.223 0.104 0.000 2.399 72 L HA 0.310 4.667 4.340 0.027 0.000 0.266 72 L C -0.500 176.465 176.870 0.158 0.000 1.114 72 L CA -0.574 54.338 54.840 0.121 0.000 0.804 72 L CB 0.723 42.812 42.059 0.050 0.000 1.146 72 L HN -0.031 nan 8.230 nan 0.000 0.451 73 F N 3.953 123.939 119.950 0.060 0.000 2.676 73 F HA 0.453 4.996 4.527 0.027 0.000 0.371 73 F C -0.623 175.205 175.800 0.046 0.000 1.141 73 F CA -0.639 57.374 58.000 0.023 0.000 1.133 73 F CB 0.608 39.583 39.000 -0.041 0.000 1.376 73 F HN 0.081 nan 8.300 nan 0.000 0.491 74 I N 6.085 126.596 120.570 -0.098 0.000 2.336 74 I HA 0.423 4.609 4.170 0.027 0.000 0.292 74 I C -0.420 175.673 176.117 -0.039 0.000 0.991 74 I CA -0.987 60.313 61.300 0.000 0.000 1.227 74 I CB 1.260 39.217 38.000 -0.072 0.000 1.366 74 I HN 0.085 nan 8.210 nan 0.000 0.466 75 V N 5.222 125.209 119.914 0.121 0.000 2.495 75 V HA 0.650 4.786 4.120 0.027 0.000 0.298 75 V C 0.125 176.290 176.094 0.119 0.000 1.031 75 V CA -0.315 62.070 62.300 0.142 0.000 0.871 75 V CB 1.824 33.808 31.823 0.269 0.000 0.988 75 V HN 0.913 nan 8.190 nan 0.000 0.432 76 S N 3.800 119.580 115.700 0.134 0.000 2.806 76 S HA 0.803 5.289 4.470 0.027 0.000 0.306 76 S C -1.538 173.106 174.600 0.074 0.000 1.167 76 S CA -0.807 57.464 58.200 0.119 0.000 0.847 76 S CB 2.084 65.380 63.200 0.160 0.000 1.216 76 S HN 0.730 nan 8.310 nan 0.000 0.532 77 K N 1.018 121.384 120.400 -0.058 0.000 2.523 77 K HA 0.433 4.769 4.320 0.027 0.000 0.257 77 K C -1.752 174.723 176.600 -0.209 0.000 0.932 77 K CA -0.766 55.327 56.287 -0.323 0.000 0.812 77 K CB 1.869 34.115 32.500 -0.423 0.000 1.326 77 K HN 0.418 nan 8.250 nan 0.000 0.433 78 L N 3.598 124.556 121.223 -0.442 0.000 2.385 78 L HA 0.185 4.541 4.340 0.027 0.000 0.281 78 L C -0.221 176.776 176.870 0.212 0.000 1.106 78 L CA 0.035 54.802 54.840 -0.123 0.000 0.856 78 L CB 0.105 41.999 42.059 -0.276 0.000 1.186 78 L HN 0.639 nan 8.230 nan 0.000 0.453 79 W N 5.764 127.162 121.300 0.162 0.000 2.126 79 W HA 0.052 4.735 4.660 0.037 0.000 0.346 79 W C 0.912 177.511 176.519 0.133 0.000 1.279 79 W CA -0.887 56.539 57.345 0.136 0.000 1.259 79 W CB 1.172 30.687 29.460 0.092 0.000 1.133 79 W HN 0.656 nan 8.180 nan 0.000 0.592 80 C N 1.415 119.773 119.300 -1.570 0.000 2.410 80 C HA -0.210 4.267 4.460 0.027 0.000 0.281 80 C C 2.443 176.857 174.990 -0.961 0.000 1.318 80 C CA 1.873 59.912 59.018 -1.631 0.000 1.776 80 C CB -1.811 24.175 27.740 -2.923 0.000 1.942 80 C HN 0.735 nan 8.230 nan 0.000 0.508 81 T N -3.427 110.800 114.554 -0.544 0.000 3.194 81 T HA 0.039 4.405 4.350 0.027 0.000 0.251 81 T C 0.485 174.939 174.700 -0.410 0.000 1.132 81 T CA 0.635 62.553 62.100 -0.304 0.000 1.028 81 T CB -0.512 68.267 68.868 -0.148 0.000 0.976 81 T HN 0.636 nan 8.240 nan 0.000 0.535 82 Y N -0.546 119.801 120.300 0.078 0.000 2.719 82 Y HA 0.411 4.977 4.550 0.027 0.000 0.251 82 Y C 1.655 177.659 175.900 0.174 0.000 1.159 82 Y CA -1.299 56.881 58.100 0.134 0.000 1.166 82 Y CB -0.309 38.237 38.460 0.143 0.000 1.219 82 Y HN 0.393 nan 8.280 nan 0.000 0.551 83 H N -0.319 118.775 119.070 0.039 0.000 2.524 83 H HA -0.016 4.549 4.556 0.015 0.000 0.282 83 H C 0.202 175.562 175.328 0.054 0.000 1.016 83 H CA 0.166 56.232 56.048 0.031 0.000 1.270 83 H CB 0.458 30.207 29.762 -0.023 0.000 1.394 83 H HN 0.275 nan 8.280 nan 0.000 0.568 84 E N 1.597 121.899 120.200 0.170 0.000 2.465 84 E HA -0.079 4.287 4.350 0.027 0.000 0.260 84 E C 1.338 177.995 176.600 0.097 0.000 0.980 84 E CA 0.068 56.536 56.400 0.113 0.000 0.927 84 E CB 0.737 30.491 29.700 0.089 0.000 0.934 84 E HN 0.276 nan 8.360 nan 0.000 0.459 85 K N 2.647 123.090 120.400 0.071 0.000 2.107 85 K HA -0.225 4.111 4.320 0.027 0.000 0.211 85 K C 1.447 178.077 176.600 0.051 0.000 1.049 85 K CA 1.859 58.176 56.287 0.051 0.000 0.927 85 K CB -0.263 32.261 32.500 0.040 0.000 0.714 85 K HN 0.622 nan 8.250 nan 0.000 0.452 86 G N 0.144 108.978 108.800 0.057 0.000 2.920 86 G HA2 0.047 4.024 3.960 0.027 0.000 0.208 86 G HA3 0.047 4.024 3.960 0.027 0.000 0.208 86 G C 1.167 176.110 174.900 0.072 0.000 1.159 86 G CA -0.050 45.082 45.100 0.053 0.000 0.784 86 G HN 0.247 nan 8.290 nan 0.000 0.535 87 L N -0.327 120.959 121.223 0.104 0.000 2.672 87 L HA 0.150 4.507 4.340 0.027 0.000 0.236 87 L C 2.475 179.432 176.870 0.146 0.000 1.092 87 L CA -0.053 54.882 54.840 0.157 0.000 0.887 87 L CB 0.265 42.471 42.059 0.246 0.000 1.168 87 L HN -0.006 nan 8.230 nan 0.000 0.502 88 V N 0.771 120.752 119.914 0.111 0.000 2.287 88 V HA -0.328 3.808 4.120 0.027 0.000 0.248 88 V C 2.582 178.699 176.094 0.039 0.000 1.053 88 V CA 2.046 64.401 62.300 0.092 0.000 1.027 88 V CB -0.452 31.409 31.823 0.063 0.000 0.646 88 V HN 0.424 nan 8.190 nan 0.000 0.447 89 K N 0.111 120.516 120.400 0.009 0.000 2.026 89 K HA -0.162 4.175 4.320 0.027 0.000 0.208 89 K C 2.167 178.731 176.600 -0.060 0.000 1.048 89 K CA 1.706 57.971 56.287 -0.036 0.000 0.929 89 K CB -0.626 31.855 32.500 -0.032 0.000 0.713 89 K HN 0.507 nan 8.250 nan 0.000 0.439 90 G N 0.247 109.028 108.800 -0.032 0.000 2.432 90 G HA2 -0.235 3.742 3.960 0.027 0.000 0.219 90 G HA3 -0.235 3.742 3.960 0.027 0.000 0.219 90 G C 1.526 176.351 174.900 -0.125 0.000 1.135 90 G CA 0.893 45.963 45.100 -0.050 0.000 0.767 90 G HN 0.440 nan 8.290 nan 0.000 0.550 91 A N -0.086 122.637 122.820 -0.161 0.000 1.898 91 A HA -0.096 4.240 4.320 0.027 0.000 0.216 91 A C 2.577 180.010 177.584 -0.251 0.000 1.181 91 A CA 1.750 53.566 52.037 -0.368 0.000 0.620 91 A CB -1.204 17.504 19.000 -0.487 0.000 0.819 91 A HN 0.486 nan 8.150 nan 0.000 0.442 92 C N -1.081 118.104 119.300 -0.191 0.000 2.429 92 C HA -0.114 4.363 4.460 0.027 0.000 0.277 92 C C 2.820 177.623 174.990 -0.311 0.000 1.262 92 C CA 1.823 60.593 59.018 -0.414 0.000 1.733 92 C CB -0.999 26.431 27.740 -0.517 0.000 2.010 92 C HN 0.702 nan 8.230 nan 0.000 0.483 93 Q N 1.277 120.951 119.800 -0.210 0.000 2.119 93 Q HA -0.166 4.190 4.340 0.027 0.000 0.201 93 Q C 2.139 178.059 176.000 -0.133 0.000 0.972 93 Q CA 2.156 57.867 55.803 -0.154 0.000 0.847 93 Q CB -0.401 28.274 28.738 -0.105 0.000 0.903 93 Q HN 0.633 nan 8.270 nan 0.000 0.433 94 K N -0.672 119.639 120.400 -0.149 0.000 2.057 94 K HA -0.066 4.270 4.320 0.027 0.000 0.207 94 K C 1.929 178.469 176.600 -0.100 0.000 1.049 94 K CA 2.105 58.318 56.287 -0.123 0.000 0.931 94 K CB -0.887 31.504 32.500 -0.182 0.000 0.714 94 K HN 0.255 nan 8.250 nan 0.000 0.440 95 T N 1.147 115.619 114.554 -0.137 0.000 2.746 95 T HA -0.044 4.323 4.350 0.027 0.000 0.267 95 T C 1.675 176.325 174.700 -0.084 0.000 1.039 95 T CA 1.440 63.496 62.100 -0.073 0.000 1.142 95 T CB -0.177 68.649 68.868 -0.070 0.000 0.866 95 T HN 0.133 nan 8.240 nan 0.000 0.444 96 L N 0.593 121.735 121.223 -0.136 0.000 2.046 96 L HA -0.111 4.245 4.340 0.027 0.000 0.208 96 L C 2.847 179.666 176.870 -0.085 0.000 1.077 96 L CA 1.153 55.916 54.840 -0.129 0.000 0.747 96 L CB -0.551 41.419 42.059 -0.148 0.000 0.896 96 L HN 0.275 nan 8.230 nan 0.000 0.432 97 S N -0.294 115.364 115.700 -0.069 0.000 2.356 97 S HA -0.209 4.277 4.470 0.027 0.000 0.223 97 S C 1.648 176.234 174.600 -0.024 0.000 1.032 97 S CA 1.704 59.878 58.200 -0.042 0.000 1.005 97 S CB -0.201 62.980 63.200 -0.032 0.000 0.867 97 S HN 0.397 nan 8.310 nan 0.000 0.449 98 D N 1.161 121.555 120.400 -0.009 0.000 2.144 98 D HA -0.028 4.629 4.640 0.027 0.000 0.199 98 D C 1.756 178.057 176.300 0.002 0.000 0.984 98 D CA 0.934 54.943 54.000 0.015 0.000 0.834 98 D CB -0.340 40.492 40.800 0.052 0.000 0.955 98 D HN 0.405 nan 8.370 nan 0.000 0.465 99 L N -0.110 121.102 121.223 -0.018 0.000 2.554 99 L HA 0.049 4.406 4.340 0.027 0.000 0.226 99 L C 0.324 177.166 176.870 -0.048 0.000 1.137 99 L CA 0.164 54.986 54.840 -0.030 0.000 0.863 99 L CB -0.260 41.771 42.059 -0.046 0.000 0.985 99 L HN -0.049 nan 8.230 nan 0.000 0.451 100 K N 0.812 121.183 120.400 -0.049 0.000 3.148 100 K HA -0.172 4.164 4.320 0.027 0.000 0.267 100 K C -0.672 175.880 176.600 -0.079 0.000 0.996 100 K CA 0.391 56.647 56.287 -0.053 0.000 0.737 100 K CB -1.721 30.758 32.500 -0.035 0.000 1.308 100 K HN 0.269 nan 8.250 nan 0.000 0.470 101 L N 0.081 121.240 121.223 -0.108 0.000 2.319 101 L HA 0.319 4.675 4.340 0.027 0.000 0.267 101 L C 1.180 177.967 176.870 -0.139 0.000 1.011 101 L CA -0.774 53.966 54.840 -0.167 0.000 0.818 101 L CB 1.367 43.281 42.059 -0.243 0.000 1.316 101 L HN 0.180 nan 8.230 nan 0.000 0.432 102 D N -0.938 119.377 120.400 -0.141 0.000 2.379 102 D HA 0.044 4.700 4.640 0.027 0.000 0.208 102 D C -0.356 175.967 176.300 0.037 0.000 1.065 102 D CA 0.356 54.333 54.000 -0.038 0.000 0.848 102 D CB 0.132 40.949 40.800 0.028 0.000 0.949 102 D HN 0.397 nan 8.370 nan 0.000 0.509 103 Y N -2.105 118.125 120.300 -0.117 0.000 2.609 103 Y HA 0.604 5.170 4.550 0.026 0.000 0.336 103 Y C -1.680 174.120 175.900 -0.166 0.000 1.129 103 Y CA -1.806 56.206 58.100 -0.148 0.000 1.040 103 Y CB 0.711 39.086 38.460 -0.142 0.000 1.310 103 Y HN -0.272 nan 8.280 nan 0.000 0.460 104 L N 2.741 123.919 121.223 -0.076 0.000 2.322 104 L HA 0.357 4.714 4.340 0.027 0.000 0.279 104 L C 0.782 177.617 176.870 -0.057 0.000 1.036 104 L CA -0.217 54.532 54.840 -0.151 0.000 0.807 104 L CB 1.222 43.188 42.059 -0.155 0.000 1.226 104 L HN 0.913 nan 8.230 nan 0.000 0.433 105 D N 1.624 121.869 120.400 -0.258 0.000 2.224 105 D HA -0.018 4.638 4.640 0.027 0.000 0.205 105 D C 0.052 176.098 176.300 -0.424 0.000 0.965 105 D CA 1.152 54.855 54.000 -0.495 0.000 0.852 105 D CB 0.699 40.700 40.800 -1.330 0.000 0.947 105 D HN 0.143 nan 8.370 nan 0.000 0.494 106 L N -0.062 121.016 121.223 -0.243 0.000 2.588 106 L HA 0.301 4.657 4.340 0.027 0.000 0.263 106 L C -2.106 174.825 176.870 0.100 0.000 0.935 106 L CA -0.843 53.989 54.840 -0.014 0.000 0.891 106 L CB 2.076 44.217 42.059 0.137 0.000 1.318 106 L HN -0.244 nan 8.230 nan 0.000 0.409 107 Y N 5.152 125.411 120.300 -0.067 0.000 2.350 107 Y HA 0.743 5.308 4.550 0.026 0.000 0.338 107 Y C -1.416 174.454 175.900 -0.050 0.000 0.961 107 Y CA -1.077 56.981 58.100 -0.070 0.000 1.100 107 Y CB 1.565 39.965 38.460 -0.100 0.000 1.179 107 Y HN 0.569 nan 8.280 nan 0.000 0.454 108 L N 6.589 127.639 121.223 -0.288 0.000 2.334 108 L HA 0.531 4.888 4.340 0.027 0.000 0.276 108 L C -0.388 176.274 176.870 -0.348 0.000 1.014 108 L CA -1.061 53.634 54.840 -0.242 0.000 0.815 108 L CB 1.992 43.944 42.059 -0.178 0.000 1.268 108 L HN 0.521 nan 8.230 nan 0.000 0.428 109 I N 1.833 122.290 120.570 -0.188 0.000 2.505 109 I HA -0.041 4.145 4.170 0.027 0.000 0.287 109 I C 1.287 177.420 176.117 0.026 0.000 1.104 109 I CA 0.124 61.364 61.300 -0.101 0.000 1.387 109 I CB 0.541 38.549 38.000 0.014 0.000 1.404 109 I HN 0.722 nan 8.210 nan 0.000 0.528 110 H N 5.687 124.728 119.070 -0.048 0.000 2.353 110 H HA -0.059 4.513 4.556 0.026 0.000 0.300 110 H C -0.324 174.873 175.328 -0.218 0.000 1.090 110 H CA 1.163 57.176 56.048 -0.058 0.000 1.327 110 H CB 0.438 30.283 29.762 0.138 0.000 1.383 110 H HN 0.539 nan 8.280 nan 0.000 0.508 111 W N -1.426 119.915 121.300 0.070 0.000 3.083 111 W HA 0.259 4.932 4.660 0.022 0.000 0.333 111 W C -1.828 174.657 176.519 -0.057 0.000 1.217 111 W CA -2.078 55.225 57.345 -0.070 0.000 1.170 111 W CB 1.248 30.467 29.460 -0.402 0.000 1.437 111 W HN -0.173 nan 8.180 nan 0.000 0.557 112 P HA -0.040 nan 4.420 nan 0.000 0.233 112 P C 0.487 177.626 177.300 -0.267 0.000 1.167 112 P CA 0.926 63.751 63.100 -0.459 0.000 0.770 112 P CB -0.008 31.052 31.700 -1.066 0.000 0.837 113 T N -1.575 112.732 114.554 -0.412 0.000 2.749 113 T HA 0.561 4.927 4.350 0.027 0.000 0.295 113 T C 0.651 174.807 174.700 -0.907 0.000 0.936 113 T CA -0.712 60.887 62.100 -0.835 0.000 1.060 113 T CB 1.224 69.538 68.868 -0.924 0.000 0.904 113 T HN 0.004 nan 8.240 nan 0.000 0.500 114 G N 2.760 111.210 108.800 -0.583 0.000 2.367 114 G HA2 0.594 4.570 3.960 0.027 0.000 0.314 114 G HA3 0.594 4.570 3.960 0.027 0.000 0.314 114 G C -1.032 173.824 174.900 -0.074 0.000 1.130 114 G CA -0.634 44.040 45.100 -0.710 0.000 0.864 114 G HN 0.576 nan 8.290 nan 0.000 0.486 115 F N -0.022 119.709 119.950 -0.364 0.000 2.556 115 F HA 0.511 5.050 4.527 0.019 0.000 0.327 115 F C 0.664 176.372 175.800 -0.154 0.000 1.059 115 F CA -2.099 55.771 58.000 -0.217 0.000 0.953 115 F CB 1.873 40.708 39.000 -0.275 0.000 1.227 115 F HN 0.347 nan 8.300 nan 0.000 0.478 116 K N 4.147 124.608 120.400 0.102 0.000 2.491 116 K HA 0.061 4.397 4.320 0.027 0.000 0.279 116 K C -2.438 174.174 176.600 0.020 0.000 1.026 116 K CA -0.984 55.324 56.287 0.035 0.000 1.070 116 K CB 0.191 32.698 32.500 0.012 0.000 0.887 116 K HN 0.207 nan 8.250 nan 0.000 0.481 117 P HA 0.194 nan 4.420 nan 0.000 0.272 117 P C -0.133 177.156 177.300 -0.018 0.000 1.223 117 P CA -0.066 63.001 63.100 -0.055 0.000 0.784 117 P CB 1.151 32.829 31.700 -0.037 0.000 0.923 118 G N 0.940 109.724 108.800 -0.027 0.000 2.356 118 G HA2 -0.026 3.951 3.960 0.027 0.000 0.288 118 G HA3 -0.026 3.951 3.960 0.027 0.000 0.288 118 G C 0.231 175.154 174.900 0.038 0.000 1.302 118 G CA -0.567 44.542 45.100 0.016 0.000 0.887 118 G HN 0.297 nan 8.290 nan 0.000 0.521 119 K N 0.053 120.474 120.400 0.034 0.000 2.155 119 K HA 0.031 4.368 4.320 0.027 0.000 0.203 119 K C 0.448 177.018 176.600 -0.049 0.000 1.052 119 K CA 0.777 57.072 56.287 0.013 0.000 0.948 119 K CB 0.021 32.519 32.500 -0.004 0.000 0.728 119 K HN 0.441 nan 8.250 nan 0.000 0.448 120 E N 0.643 120.845 120.200 0.004 0.000 2.313 120 E HA 0.016 4.382 4.350 0.027 0.000 0.276 120 E C 0.570 177.296 176.600 0.208 0.000 1.031 120 E CA -0.076 56.337 56.400 0.022 0.000 0.857 120 E CB 0.543 30.282 29.700 0.065 0.000 1.040 120 E HN 0.003 nan 8.360 nan 0.000 0.408 121 F N 0.603 120.694 119.950 0.236 0.000 2.367 121 F HA 0.038 4.580 4.527 0.024 0.000 0.298 121 F C 0.977 176.990 175.800 0.354 0.000 1.094 121 F CA 0.425 58.618 58.000 0.323 0.000 1.409 121 F CB -0.068 38.985 39.000 0.089 0.000 1.064 121 F HN 0.302 nan 8.300 nan 0.000 0.528 122 F N 1.611 121.830 119.950 0.448 0.000 2.550 122 F HA 0.344 4.891 4.527 0.033 0.000 0.348 122 F C -2.345 173.473 175.800 0.029 0.000 1.219 122 F CA -2.611 55.508 58.000 0.200 0.000 1.203 122 F CB 0.388 39.471 39.000 0.139 0.000 1.436 122 F HN -0.282 nan 8.300 nan 0.000 0.541 123 P HA 0.157 nan 4.420 nan 0.000 0.271 123 P C -0.607 176.676 177.300 -0.027 0.000 1.220 123 P CA 0.255 63.377 63.100 0.036 0.000 0.768 123 P CB 1.323 33.036 31.700 0.022 0.000 0.848 124 L N 2.781 123.998 121.223 -0.010 0.000 2.330 124 L HA 0.421 4.777 4.340 0.027 0.000 0.271 124 L C 0.901 177.750 176.870 -0.035 0.000 1.013 124 L CA -1.058 53.762 54.840 -0.033 0.000 0.816 124 L CB 1.426 43.474 42.059 -0.018 0.000 1.287 124 L HN 0.350 nan 8.230 nan 0.000 0.435 125 D N -0.665 119.707 120.400 -0.046 0.000 2.451 125 D HA 0.011 4.668 4.640 0.027 0.000 0.259 125 D C 0.694 176.975 176.300 -0.031 0.000 1.201 125 D CA -0.581 53.396 54.000 -0.038 0.000 1.028 125 D CB 0.572 41.344 40.800 -0.046 0.000 1.095 125 D HN 0.689 nan 8.370 nan 0.000 0.539 126 E N -0.838 119.347 120.200 -0.026 0.000 2.409 126 E HA -0.112 4.254 4.350 0.027 0.000 0.198 126 E C 0.605 177.191 176.600 -0.024 0.000 1.024 126 E CA 0.800 57.187 56.400 -0.022 0.000 0.861 126 E CB -0.087 29.602 29.700 -0.018 0.000 0.788 126 E HN 0.262 nan 8.360 nan 0.000 0.521 127 S N -0.746 114.936 115.700 -0.029 0.000 2.540 127 S HA 0.292 4.779 4.470 0.027 0.000 0.218 127 S C 1.205 175.783 174.600 -0.036 0.000 0.977 127 S CA 0.194 58.376 58.200 -0.031 0.000 0.918 127 S CB 0.942 64.123 63.200 -0.033 0.000 0.806 127 S HN 0.615 nan 8.310 nan 0.000 0.496 128 G N 2.165 110.942 108.800 -0.039 0.000 2.176 128 G HA2 -0.201 3.776 3.960 0.027 0.000 0.232 128 G HA3 -0.201 3.776 3.960 0.027 0.000 0.232 128 G C -0.234 174.632 174.900 -0.058 0.000 0.986 128 G CA -0.558 44.516 45.100 -0.043 0.000 0.643 128 G HN 0.441 nan 8.290 nan 0.000 0.522 129 N N 0.189 118.850 118.700 -0.065 0.000 2.524 129 N HA 0.433 5.189 4.740 0.027 0.000 0.283 129 N C 0.467 175.913 175.510 -0.108 0.000 1.142 129 N CA -0.208 52.791 53.050 -0.085 0.000 0.984 129 N CB 1.948 40.385 38.487 -0.082 0.000 1.155 129 N HN 0.060 nan 8.380 nan 0.000 0.467 130 V N 1.803 121.624 119.914 -0.154 0.000 2.555 130 V HA 0.052 4.189 4.120 0.027 0.000 0.286 130 V C 0.508 176.461 176.094 -0.234 0.000 1.044 130 V CA -0.487 61.661 62.300 -0.254 0.000 1.026 130 V CB 1.171 32.705 31.823 -0.482 0.000 0.981 130 V HN 0.289 nan 8.190 nan 0.000 0.480 131 V N 8.643 128.433 119.914 -0.206 0.000 2.432 131 V HA 0.260 4.396 4.120 0.027 0.000 0.271 131 V C -1.646 174.381 176.094 -0.110 0.000 1.046 131 V CA -1.202 61.019 62.300 -0.131 0.000 0.945 131 V CB 1.144 32.920 31.823 -0.079 0.000 0.992 131 V HN 0.792 nan 8.190 nan 0.000 0.471 132 P HA 0.229 nan 4.420 nan 0.000 0.278 132 P C -0.429 176.868 177.300 -0.006 0.000 1.266 132 P CA -0.436 62.638 63.100 -0.044 0.000 0.807 132 P CB 1.285 32.800 31.700 -0.308 0.000 1.094 133 S N -0.045 115.685 115.700 0.050 0.000 2.554 133 S HA 0.186 4.672 4.470 0.027 0.000 0.278 133 S C 0.753 175.367 174.600 0.023 0.000 1.242 133 S CA -0.531 57.689 58.200 0.034 0.000 1.051 133 S CB -0.148 63.075 63.200 0.038 0.000 0.986 133 S HN 0.476 nan 8.310 nan 0.000 0.502 134 D N 1.923 122.333 120.400 0.017 0.000 2.319 134 D HA 0.017 4.673 4.640 0.027 0.000 0.230 134 D C 0.637 176.962 176.300 0.041 0.000 1.094 134 D CA -0.115 53.894 54.000 0.015 0.000 0.856 134 D CB -0.707 40.096 40.800 0.005 0.000 0.915 134 D HN 0.447 nan 8.370 nan 0.000 0.517 135 T N -0.777 113.817 114.554 0.066 0.000 2.897 135 T HA 0.298 4.665 4.350 0.027 0.000 0.294 135 T C 0.365 175.132 174.700 0.111 0.000 1.004 135 T CA -1.057 61.097 62.100 0.090 0.000 1.106 135 T CB 1.263 70.201 68.868 0.116 0.000 0.949 135 T HN 0.299 nan 8.240 nan 0.000 0.520 136 N N 2.585 121.343 118.700 0.098 0.000 2.459 136 N HA 0.294 5.050 4.740 0.027 0.000 0.288 136 N C 1.520 177.099 175.510 0.115 0.000 1.186 136 N CA -1.070 52.038 53.050 0.096 0.000 0.917 136 N CB 1.930 40.456 38.487 0.064 0.000 1.219 136 N HN 0.766 nan 8.380 nan 0.000 0.525 137 I N -1.962 118.670 120.570 0.102 0.000 2.361 137 I HA -0.201 3.985 4.170 0.027 0.000 0.251 137 I C 1.190 177.412 176.117 0.175 0.000 1.133 137 I CA 1.102 62.487 61.300 0.140 0.000 1.413 137 I CB -0.269 37.803 38.000 0.120 0.000 1.073 137 I HN 0.265 nan 8.210 nan 0.000 0.424 138 L N 1.521 122.825 121.223 0.135 0.000 2.093 138 L HA -0.127 4.230 4.340 0.027 0.000 0.208 138 L C 2.147 179.124 176.870 0.177 0.000 1.085 138 L CA 1.671 56.607 54.840 0.159 0.000 0.755 138 L CB -1.084 41.033 42.059 0.097 0.000 0.904 138 L HN 0.233 nan 8.230 nan 0.000 0.435 139 D N -1.025 119.449 120.400 0.123 0.000 2.178 139 D HA -0.118 4.539 4.640 0.027 0.000 0.202 139 D C 2.126 178.482 176.300 0.094 0.000 0.974 139 D CA 1.490 55.549 54.000 0.098 0.000 0.841 139 D CB -0.214 40.630 40.800 0.073 0.000 0.953 139 D HN 0.288 nan 8.370 nan 0.000 0.478 140 T N 0.323 114.938 114.554 0.102 0.000 2.746 140 T HA -0.168 4.198 4.350 0.027 0.000 0.267 140 T C 1.643 176.394 174.700 0.085 0.000 1.039 140 T CA 0.674 62.803 62.100 0.048 0.000 1.142 140 T CB -0.275 68.557 68.868 -0.061 0.000 0.866 140 T HN 0.375 nan 8.240 nan 0.000 0.444 141 W N 1.903 123.196 121.300 -0.013 0.000 2.355 141 W HA -0.162 4.508 4.660 0.017 0.000 0.309 141 W C 2.591 179.119 176.519 0.015 0.000 1.206 141 W CA 1.182 58.525 57.345 -0.004 0.000 1.284 141 W CB -0.407 29.060 29.460 0.012 0.000 1.145 141 W HN 0.305 nan 8.180 nan 0.000 0.502 142 A N 0.871 123.721 122.820 0.050 0.000 1.940 142 A HA -0.154 4.183 4.320 0.027 0.000 0.219 142 A C 2.091 179.610 177.584 -0.107 0.000 1.176 142 A CA 2.665 54.674 52.037 -0.046 0.000 0.631 142 A CB -1.264 17.753 19.000 0.029 0.000 0.814 142 A HN 0.337 nan 8.150 nan 0.000 0.446 143 A N -1.035 121.740 122.820 -0.076 0.000 1.969 143 A HA -0.056 4.281 4.320 0.027 0.000 0.218 143 A C 2.131 179.635 177.584 -0.134 0.000 1.169 143 A CA 1.715 53.708 52.037 -0.072 0.000 0.635 143 A CB -0.428 18.556 19.000 -0.026 0.000 0.810 143 A HN 0.445 nan 8.150 nan 0.000 0.445 144 M N -0.298 119.152 119.600 -0.250 0.000 2.175 144 M HA -0.121 4.375 4.480 0.027 0.000 0.264 144 M C 1.789 177.865 176.300 -0.373 0.000 1.063 144 M CA 1.323 56.418 55.300 -0.341 0.000 1.119 144 M CB -1.386 30.851 32.600 -0.604 0.000 1.377 144 M HN 0.530 nan 8.290 nan 0.000 0.415 145 E N 0.296 120.240 120.200 -0.426 0.000 2.110 145 E HA -0.186 4.180 4.350 0.027 0.000 0.193 145 E C 1.891 178.467 176.600 -0.040 0.000 0.988 145 E CA 0.951 57.249 56.400 -0.170 0.000 0.804 145 E CB -0.103 29.534 29.700 -0.104 0.000 0.745 145 E HN 0.584 nan 8.360 nan 0.000 0.458 146 E N 0.608 120.763 120.200 -0.075 0.000 2.153 146 E HA -0.180 4.186 4.350 0.027 0.000 0.194 146 E C 2.145 178.710 176.600 -0.059 0.000 0.988 146 E CA 0.687 57.062 56.400 -0.041 0.000 0.811 146 E CB -0.055 29.620 29.700 -0.041 0.000 0.746 146 E HN 0.294 nan 8.360 nan 0.000 0.466 147 L N 0.380 121.546 121.223 -0.095 0.000 2.093 147 L HA -0.162 4.195 4.340 0.027 0.000 0.208 147 L C 2.451 179.243 176.870 -0.130 0.000 1.085 147 L CA 0.616 55.390 54.840 -0.111 0.000 0.755 147 L CB -0.413 41.576 42.059 -0.117 0.000 0.904 147 L HN 0.048 nan 8.230 nan 0.000 0.435 148 V N -0.295 119.521 119.914 -0.164 0.000 2.295 148 V HA -0.274 3.863 4.120 0.027 0.000 0.246 148 V C 1.873 177.877 176.094 -0.150 0.000 1.049 148 V CA 1.842 64.003 62.300 -0.232 0.000 1.024 148 V CB -0.471 31.065 31.823 -0.479 0.000 0.648 148 V HN 0.424 nan 8.190 nan 0.000 0.447 149 D N -0.306 120.060 120.400 -0.057 0.000 2.348 149 D HA -0.082 4.575 4.640 0.027 0.000 0.216 149 D C 1.859 178.138 176.300 -0.035 0.000 0.970 149 D CA 0.684 54.681 54.000 -0.006 0.000 0.889 149 D CB 0.023 40.856 40.800 0.055 0.000 0.912 149 D HN 0.590 nan 8.370 nan 0.000 0.524 150 E N -0.731 119.435 120.200 -0.057 0.000 2.481 150 E HA 0.232 4.599 4.350 0.027 0.000 0.198 150 E C 1.157 177.715 176.600 -0.070 0.000 1.027 150 E CA 0.159 56.525 56.400 -0.057 0.000 0.900 150 E CB 0.764 30.430 29.700 -0.058 0.000 0.993 150 E HN 0.166 nan 8.360 nan 0.000 0.482 151 G N 1.240 109.986 108.800 -0.091 0.000 2.159 151 G HA2 -0.288 3.688 3.960 0.027 0.000 0.256 151 G HA3 -0.288 3.688 3.960 0.027 0.000 0.256 151 G C 0.777 175.624 174.900 -0.089 0.000 0.977 151 G CA 0.261 45.298 45.100 -0.104 0.000 0.652 151 G HN 0.208 nan 8.290 nan 0.000 0.531 152 L N -0.110 121.055 121.223 -0.096 0.000 2.270 152 L HA 0.411 4.767 4.340 0.027 0.000 0.210 152 L C 1.515 178.329 176.870 -0.093 0.000 1.104 152 L CA 1.873 56.656 54.840 -0.096 0.000 0.804 152 L CB 0.403 42.374 42.059 -0.146 0.000 0.937 152 L HN 0.815 nan 8.230 nan 0.000 0.450 153 V N -5.732 114.114 119.914 -0.114 0.000 2.925 153 V HA 0.465 4.601 4.120 0.027 0.000 0.311 153 V C 0.435 176.450 176.094 -0.132 0.000 1.104 153 V CA -0.873 61.365 62.300 -0.103 0.000 0.954 153 V CB 2.080 33.830 31.823 -0.122 0.000 1.022 153 V HN -0.110 nan 8.190 nan 0.000 0.427 154 K N 2.006 122.335 120.400 -0.119 0.000 2.262 154 K HA 0.570 4.907 4.320 0.027 0.000 0.200 154 K C 0.567 177.074 176.600 -0.155 0.000 1.049 154 K CA 1.317 57.502 56.287 -0.169 0.000 0.979 154 K CB 0.861 33.259 32.500 -0.170 0.000 0.773 154 K HN 1.126 nan 8.250 nan 0.000 0.474 155 A N 1.293 124.046 122.820 -0.111 0.000 2.572 155 A HA 0.700 5.036 4.320 0.027 0.000 0.295 155 A C -0.888 176.676 177.584 -0.033 0.000 1.072 155 A CA -0.896 51.102 52.037 -0.064 0.000 0.691 155 A CB 1.247 20.262 19.000 0.026 0.000 1.291 155 A HN 0.177 nan 8.150 nan 0.000 0.404 156 I N -1.095 119.468 120.570 -0.012 0.000 2.785 156 I HA 0.996 5.182 4.170 0.027 0.000 0.302 156 I C 0.152 176.387 176.117 0.196 0.000 1.069 156 I CA -0.799 60.505 61.300 0.006 0.000 1.045 156 I CB 2.305 40.157 38.000 -0.247 0.000 1.236 156 I HN 0.962 nan 8.210 nan 0.000 0.429 157 G N 3.830 112.750 108.800 0.200 0.000 2.634 157 G HA2 0.714 4.690 3.960 0.027 0.000 0.309 157 G HA3 0.714 4.690 3.960 0.027 0.000 0.309 157 G C -1.336 173.586 174.900 0.037 0.000 1.299 157 G CA -0.770 44.437 45.100 0.177 0.000 0.798 157 G HN 1.000 nan 8.290 nan 0.000 0.490 158 I N -3.002 117.446 120.570 -0.204 0.000 3.174 158 I HA 0.911 5.097 4.170 0.027 0.000 0.313 158 I C -0.931 175.010 176.117 -0.294 0.000 1.155 158 I CA -1.114 59.877 61.300 -0.515 0.000 0.977 158 I CB 2.207 39.411 38.000 -1.326 0.000 1.248 158 I HN 0.652 nan 8.210 nan 0.000 0.453 159 S N 1.845 117.441 115.700 -0.173 0.000 2.543 159 S HA 0.409 4.895 4.470 0.027 0.000 0.271 159 S C -0.408 174.226 174.600 0.057 0.000 1.148 159 S CA -0.488 57.690 58.200 -0.036 0.000 0.914 159 S CB 0.841 63.980 63.200 -0.102 0.000 1.096 159 S HN 0.917 nan 8.310 nan 0.000 0.471 160 N N 1.291 120.002 118.700 0.018 0.000 2.725 160 N HA -0.153 4.604 4.740 0.027 0.000 0.249 160 N C -1.152 174.421 175.510 0.105 0.000 1.103 160 N CA 0.912 53.946 53.050 -0.026 0.000 0.707 160 N CB -1.382 36.696 38.487 -0.681 0.000 1.043 160 N HN 0.438 nan 8.380 nan 0.000 0.553 161 F N 1.721 121.624 119.950 -0.078 0.000 2.404 161 F HA 0.254 4.796 4.527 0.024 0.000 0.345 161 F C 1.441 177.231 175.800 -0.016 0.000 1.110 161 F CA -1.269 56.688 58.000 -0.071 0.000 1.130 161 F CB 0.608 39.560 39.000 -0.080 0.000 1.129 161 F HN 0.080 nan 8.300 nan 0.000 0.500 162 N N 2.100 120.830 118.700 0.051 0.000 2.379 162 N HA -0.002 4.755 4.740 0.027 0.000 0.260 162 N C 1.264 176.762 175.510 -0.020 0.000 1.254 162 N CA -0.087 52.984 53.050 0.035 0.000 0.958 162 N CB -0.045 38.422 38.487 -0.034 0.000 1.208 162 N HN 0.669 nan 8.380 nan 0.000 0.532 163 H N -0.229 118.687 119.070 -0.256 0.000 2.387 163 H HA -0.025 4.549 4.556 0.030 0.000 0.299 163 H C 1.316 176.417 175.328 -0.378 0.000 1.090 163 H CA 1.316 57.130 56.048 -0.389 0.000 1.332 163 H CB -0.299 28.973 29.762 -0.818 0.000 1.386 163 H HN 0.501 nan 8.280 nan 0.000 0.516 164 L N 0.428 121.086 121.223 -0.941 0.000 2.141 164 L HA -0.128 4.229 4.340 0.027 0.000 0.209 164 L C 2.812 179.500 176.870 -0.303 0.000 1.094 164 L CA 1.079 55.515 54.840 -0.674 0.000 0.763 164 L CB -0.320 41.400 42.059 -0.565 0.000 0.908 164 L HN 0.292 nan 8.230 nan 0.000 0.437 165 Q N -0.701 118.975 119.800 -0.207 0.000 2.137 165 Q HA -0.112 4.245 4.340 0.027 0.000 0.198 165 Q C 2.375 178.430 176.000 0.091 0.000 0.960 165 Q CA 0.956 56.711 55.803 -0.080 0.000 0.847 165 Q CB 0.013 28.637 28.738 -0.190 0.000 0.915 165 Q HN 0.313 nan 8.270 nan 0.000 0.448 166 V N 1.366 121.349 119.914 0.115 0.000 2.343 166 V HA -0.284 3.853 4.120 0.027 0.000 0.247 166 V C 2.184 178.321 176.094 0.073 0.000 1.051 166 V CA 2.148 64.520 62.300 0.121 0.000 1.036 166 V CB -0.518 31.445 31.823 0.233 0.000 0.654 166 V HN 0.426 nan 8.190 nan 0.000 0.451 167 E N -0.490 119.746 120.200 0.059 0.000 2.110 167 E HA -0.239 4.127 4.350 0.027 0.000 0.193 167 E C 2.310 178.900 176.600 -0.016 0.000 0.988 167 E CA 1.291 57.723 56.400 0.053 0.000 0.804 167 E CB -0.072 29.598 29.700 -0.050 0.000 0.745 167 E HN 0.362 nan 8.360 nan 0.000 0.458 168 M N 0.649 120.219 119.600 -0.050 0.000 2.108 168 M HA -0.166 4.330 4.480 0.027 0.000 0.261 168 M C 2.295 178.559 176.300 -0.060 0.000 1.066 168 M CA 1.157 56.428 55.300 -0.048 0.000 1.107 168 M CB -0.637 31.934 32.600 -0.048 0.000 1.356 168 M HN 0.287 nan 8.290 nan 0.000 0.406 169 I N -0.412 120.096 120.570 -0.103 0.000 2.226 169 I HA -0.268 3.918 4.170 0.027 0.000 0.245 169 I C 2.270 178.260 176.117 -0.211 0.000 1.100 169 I CA 1.103 62.251 61.300 -0.254 0.000 1.374 169 I CB -0.899 36.785 38.000 -0.527 0.000 1.057 169 I HN 0.222 nan 8.210 nan 0.000 0.413 170 L N 0.783 121.925 121.223 -0.136 0.000 2.191 170 L HA -0.158 4.199 4.340 0.027 0.000 0.212 170 L C 1.617 178.463 176.870 -0.040 0.000 1.103 170 L CA 1.781 56.573 54.840 -0.080 0.000 0.769 170 L CB -1.177 40.866 42.059 -0.027 0.000 0.908 170 L HN 0.314 nan 8.230 nan 0.000 0.438 171 N N -1.218 117.463 118.700 -0.031 0.000 2.230 171 N HA -0.007 4.750 4.740 0.027 0.000 0.202 171 N C 0.277 175.780 175.510 -0.012 0.000 1.119 171 N CA -0.172 52.870 53.050 -0.013 0.000 0.851 171 N CB 0.397 38.880 38.487 -0.006 0.000 0.990 171 N HN 0.154 nan 8.380 nan 0.000 0.497 172 K N 2.739 123.128 120.400 -0.019 0.000 2.472 172 K HA 0.061 4.397 4.320 0.027 0.000 0.280 172 K C -2.513 174.098 176.600 0.019 0.000 1.028 172 K CA -1.207 55.084 56.287 0.007 0.000 1.045 172 K CB 0.448 32.965 32.500 0.027 0.000 0.902 172 K HN -0.156 nan 8.250 nan 0.000 0.478 173 P HA 0.002 nan 4.420 nan 0.000 0.264 173 P C 0.078 177.392 177.300 0.023 0.000 1.193 173 P CA 0.780 63.891 63.100 0.017 0.000 0.763 173 P CB 0.737 32.447 31.700 0.016 0.000 0.810 174 G N 2.757 111.564 108.800 0.012 0.000 2.148 174 G HA2 -0.266 3.711 3.960 0.027 0.000 0.254 174 G HA3 -0.266 3.711 3.960 0.027 0.000 0.254 174 G C 0.177 175.083 174.900 0.010 0.000 0.981 174 G CA -0.569 44.535 45.100 0.005 0.000 0.670 174 G HN 0.550 nan 8.290 nan 0.000 0.528 175 L N 0.053 121.294 121.223 0.029 0.000 2.640 175 L HA 0.057 4.413 4.340 0.027 0.000 0.280 175 L C 1.639 178.505 176.870 -0.008 0.000 1.229 175 L CA 1.618 56.496 54.840 0.063 0.000 0.919 175 L CB 0.757 42.847 42.059 0.052 0.000 1.168 175 L HN 0.457 nan 8.230 nan 0.000 0.496 176 K N 3.936 124.306 120.400 -0.050 0.000 2.190 176 K HA 0.055 4.392 4.320 0.027 0.000 0.202 176 K C -0.627 175.674 176.600 -0.498 0.000 1.045 176 K CA 0.468 56.543 56.287 -0.352 0.000 0.976 176 K CB 0.357 32.552 32.500 -0.508 0.000 0.849 176 K HN 0.454 nan 8.250 nan 0.000 0.468 177 Y N 1.398 121.804 120.300 0.177 0.000 2.391 177 Y HA 0.353 4.918 4.550 0.025 0.000 0.341 177 Y C -0.649 175.457 175.900 0.344 0.000 0.965 177 Y CA -1.180 57.032 58.100 0.186 0.000 1.067 177 Y CB 1.598 40.123 38.460 0.108 0.000 1.199 177 Y HN -0.222 nan 8.280 nan 0.000 0.450 178 K N 4.331 124.936 120.400 0.341 0.000 2.258 178 K HA 0.240 4.576 4.320 0.027 0.000 0.264 178 K C -2.465 174.314 176.600 0.299 0.000 1.007 178 K CA -1.638 54.777 56.287 0.212 0.000 0.941 178 K CB 0.107 32.656 32.500 0.081 0.000 0.966 178 K HN 0.326 nan 8.250 nan 0.000 0.480 179 P HA -0.056 nan 4.420 nan 0.000 0.268 179 P C -0.542 176.801 177.300 0.071 0.000 1.204 179 P CA 0.225 63.374 63.100 0.081 0.000 0.768 179 P CB 1.126 32.635 31.700 -0.319 0.000 0.842 180 A N 3.629 126.518 122.820 0.114 0.000 2.021 180 A HA 0.174 4.511 4.320 0.027 0.000 0.216 180 A C 0.788 178.387 177.584 0.024 0.000 1.163 180 A CA 1.085 53.160 52.037 0.064 0.000 0.676 180 A CB 0.061 19.111 19.000 0.085 0.000 0.818 180 A HN 0.438 nan 8.150 nan 0.000 0.453 181 V N 0.093 120.017 119.914 0.017 0.000 2.888 181 V HA 0.291 4.427 4.120 0.027 0.000 0.309 181 V C -0.952 175.114 176.094 -0.047 0.000 1.114 181 V CA -0.904 61.394 62.300 -0.003 0.000 0.940 181 V CB 1.924 33.765 31.823 0.031 0.000 1.021 181 V HN 0.491 nan 8.190 nan 0.000 0.426 182 N N 2.925 121.598 118.700 -0.046 0.000 2.479 182 N HA 0.348 5.104 4.740 0.027 0.000 0.261 182 N C -0.769 174.737 175.510 -0.008 0.000 0.979 182 N CA -0.423 52.594 53.050 -0.054 0.000 0.930 182 N CB 1.374 39.840 38.487 -0.036 0.000 1.172 182 N HN 0.796 nan 8.380 nan 0.000 0.499 183 Q N 5.738 125.544 119.800 0.009 0.000 2.331 183 Q HA 0.395 4.751 4.340 0.027 0.000 0.257 183 Q C -0.771 175.285 176.000 0.093 0.000 0.957 183 Q CA -0.498 55.350 55.803 0.076 0.000 0.923 183 Q CB 0.654 29.464 28.738 0.119 0.000 1.212 183 Q HN 0.672 nan 8.270 nan 0.000 0.443 184 I N -0.327 120.228 120.570 -0.026 0.000 2.969 184 I HA 0.545 4.731 4.170 0.027 0.000 0.307 184 I C -0.685 174.965 176.117 -0.778 0.000 1.149 184 I CA -1.255 59.884 61.300 -0.267 0.000 1.008 184 I CB 2.081 40.003 38.000 -0.130 0.000 1.232 184 I HN 0.512 nan 8.210 nan 0.000 0.435 185 E N 2.258 121.712 120.200 -1.244 0.000 2.376 185 E HA 0.271 4.637 4.350 0.027 0.000 0.266 185 E C -1.486 174.834 176.600 -0.466 0.000 1.009 185 E CA -0.091 55.674 56.400 -1.059 0.000 0.902 185 E CB 0.940 30.271 29.700 -0.615 0.000 0.972 185 E HN 0.716 nan 8.360 nan 0.000 0.439 186 C N 6.966 126.097 119.300 -0.281 0.000 2.871 186 C HA 0.507 4.984 4.460 0.027 0.000 0.378 186 C C -1.486 173.446 174.990 -0.096 0.000 1.052 186 C CA -0.332 58.530 59.018 -0.260 0.000 1.250 186 C CB 0.438 28.074 27.740 -0.174 0.000 1.689 186 C HN 0.992 nan 8.230 nan 0.000 0.506 187 H N 2.353 121.504 119.070 0.136 0.000 2.917 187 H HA 0.338 4.910 4.556 0.027 0.000 0.299 187 H C -2.879 172.616 175.328 0.277 0.000 1.418 187 H CA -1.072 55.105 56.048 0.214 0.000 1.138 187 H CB 0.538 30.399 29.762 0.164 0.000 1.830 187 H HN 0.114 nan 8.280 nan 0.000 0.514 188 P HA -0.115 nan 4.420 nan 0.000 0.221 188 P C 0.597 178.139 177.300 0.402 0.000 1.145 188 P CA 1.388 64.641 63.100 0.256 0.000 0.795 188 P CB -0.090 31.600 31.700 -0.017 0.000 0.775 189 Y N -1.938 118.645 120.300 0.472 0.000 2.511 189 Y HA 0.322 4.888 4.550 0.027 0.000 0.279 189 Y C 1.039 177.164 175.900 0.374 0.000 1.157 189 Y CA -0.505 57.854 58.100 0.432 0.000 1.300 189 Y CB -0.292 38.450 38.460 0.471 0.000 1.052 189 Y HN -0.117 nan 8.280 nan 0.000 0.529 190 L N 0.411 121.791 121.223 0.261 0.000 2.492 190 L HA 0.283 4.639 4.340 0.027 0.000 0.259 190 L C 0.857 177.669 176.870 -0.097 0.000 1.229 190 L CA 0.067 54.893 54.840 -0.024 0.000 0.903 190 L CB 0.351 42.253 42.059 -0.263 0.000 1.114 190 L HN 0.062 nan 8.230 nan 0.000 0.494 191 T N -2.054 112.519 114.554 0.033 0.000 3.067 191 T HA 0.022 4.388 4.350 0.027 0.000 0.261 191 T C 0.711 175.390 174.700 -0.035 0.000 1.110 191 T CA 0.421 62.546 62.100 0.041 0.000 1.113 191 T CB -0.102 68.836 68.868 0.118 0.000 0.917 191 T HN 0.533 nan 8.240 nan 0.000 0.499 192 Q N 0.434 120.207 119.800 -0.044 0.000 2.481 192 Q HA -0.220 4.136 4.340 0.027 0.000 0.272 192 Q C 0.770 176.733 176.000 -0.062 0.000 1.157 192 Q CA 1.002 56.774 55.803 -0.052 0.000 0.935 192 Q CB -1.772 26.922 28.738 -0.073 0.000 1.338 192 Q HN 0.770 nan 8.270 nan 0.000 0.494 193 E N 0.459 120.613 120.200 -0.077 0.000 2.118 193 E HA -0.202 4.164 4.350 0.027 0.000 0.195 193 E C 1.497 178.010 176.600 -0.146 0.000 0.992 193 E CA 1.544 57.885 56.400 -0.098 0.000 0.804 193 E CB 0.022 29.668 29.700 -0.089 0.000 0.741 193 E HN 0.427 nan 8.360 nan 0.000 0.458 194 K N 0.698 120.939 120.400 -0.266 0.000 2.025 194 K HA -0.128 4.208 4.320 0.027 0.000 0.207 194 K C 2.095 178.565 176.600 -0.217 0.000 1.049 194 K CA 0.694 56.663 56.287 -0.530 0.000 0.933 194 K CB -0.240 31.441 32.500 -1.364 0.000 0.714 194 K HN -0.010 nan 8.250 nan 0.000 0.438 195 L N 1.159 122.420 121.223 0.065 0.000 2.093 195 L HA -0.025 4.332 4.340 0.027 0.000 0.208 195 L C 1.781 178.778 176.870 0.213 0.000 1.085 195 L CA 1.458 56.514 54.840 0.360 0.000 0.755 195 L CB -0.199 42.059 42.059 0.333 0.000 0.904 195 L HN 0.178 nan 8.230 nan 0.000 0.435 196 I N -0.785 119.829 120.570 0.073 0.000 2.179 196 I HA -0.296 3.890 4.170 0.027 0.000 0.242 196 I C 2.508 178.638 176.117 0.023 0.000 1.088 196 I CA 1.391 62.704 61.300 0.022 0.000 1.357 196 I CB -0.262 37.713 38.000 -0.041 0.000 1.051 196 I HN 0.376 nan 8.210 nan 0.000 0.409 197 Q N 0.563 120.371 119.800 0.013 0.000 2.124 197 Q HA -0.281 4.076 4.340 0.027 0.000 0.202 197 Q C 2.126 178.167 176.000 0.069 0.000 0.977 197 Q CA 1.898 57.707 55.803 0.010 0.000 0.850 197 Q CB -0.632 28.093 28.738 -0.021 0.000 0.901 197 Q HN 0.565 nan 8.270 nan 0.000 0.429 198 Y N -0.380 119.945 120.300 0.042 0.000 2.145 198 Y HA -0.237 4.329 4.550 0.026 0.000 0.286 198 Y C 2.164 178.101 175.900 0.061 0.000 1.145 198 Y CA 1.684 59.839 58.100 0.092 0.000 1.148 198 Y CB -0.654 37.938 38.460 0.220 0.000 0.981 198 Y HN 0.285 nan 8.280 nan 0.000 0.507 199 C N 0.504 119.807 119.300 0.005 0.000 2.432 199 C HA -0.203 4.273 4.460 0.027 0.000 0.277 199 C C 2.628 177.524 174.990 -0.157 0.000 1.249 199 C CA 1.463 60.410 59.018 -0.119 0.000 1.725 199 C CB -1.146 26.598 27.740 0.007 0.000 2.028 199 C HN 0.623 nan 8.230 nan 0.000 0.477 200 Q N 0.928 120.672 119.800 -0.093 0.000 2.170 200 Q HA -0.165 4.192 4.340 0.027 0.000 0.203 200 Q C 2.380 178.315 176.000 -0.108 0.000 0.976 200 Q CA 1.889 57.639 55.803 -0.087 0.000 0.858 200 Q CB -0.315 28.386 28.738 -0.063 0.000 0.907 200 Q HN 0.858 nan 8.270 nan 0.000 0.433 201 S N 0.504 116.126 115.700 -0.130 0.000 2.419 201 S HA -0.084 4.402 4.470 0.027 0.000 0.233 201 S C 1.587 176.085 174.600 -0.171 0.000 1.016 201 S CA 0.789 58.912 58.200 -0.127 0.000 0.974 201 S CB 0.067 63.209 63.200 -0.096 0.000 0.786 201 S HN 0.108 nan 8.310 nan 0.000 0.492 202 K N 0.730 120.973 120.400 -0.262 0.000 2.404 202 K HA 0.295 4.631 4.320 0.027 0.000 0.194 202 K C 1.366 177.882 176.600 -0.141 0.000 1.023 202 K CA 0.580 56.728 56.287 -0.231 0.000 1.094 202 K CB -0.213 32.066 32.500 -0.368 0.000 0.841 202 K HN 0.610 nan 8.250 nan 0.000 0.523 203 G N 1.715 110.448 108.800 -0.112 0.000 2.157 203 G HA2 -0.251 3.726 3.960 0.027 0.000 0.248 203 G HA3 -0.251 3.726 3.960 0.027 0.000 0.248 203 G C 0.101 174.962 174.900 -0.064 0.000 0.979 203 G CA -0.137 44.920 45.100 -0.072 0.000 0.650 203 G HN 0.291 nan 8.290 nan 0.000 0.529 204 I N 1.356 121.876 120.570 -0.084 0.000 2.325 204 I HA 0.364 4.550 4.170 0.027 0.000 0.291 204 I C 0.868 176.952 176.117 -0.055 0.000 1.019 204 I CA -0.915 60.344 61.300 -0.067 0.000 1.302 204 I CB 1.540 39.486 38.000 -0.089 0.000 1.401 204 I HN -0.115 nan 8.210 nan 0.000 0.485 205 V N 7.620 127.510 119.914 -0.040 0.000 2.583 205 V HA 0.156 4.292 4.120 0.027 0.000 0.287 205 V C 0.291 176.366 176.094 -0.031 0.000 1.051 205 V CA -0.431 61.845 62.300 -0.040 0.000 1.010 205 V CB 1.602 33.400 31.823 -0.042 0.000 0.988 205 V HN 0.373 nan 8.190 nan 0.000 0.478 206 V N 4.131 124.025 119.914 -0.034 0.000 2.427 206 V HA 0.371 4.507 4.120 0.027 0.000 0.286 206 V C 0.337 176.423 176.094 -0.013 0.000 1.034 206 V CA -0.324 61.962 62.300 -0.024 0.000 0.893 206 V CB 1.931 33.733 31.823 -0.035 0.000 0.982 206 V HN 0.973 nan 8.190 nan 0.000 0.452 207 T N 4.334 118.898 114.554 0.016 0.000 2.767 207 T HA 0.594 4.960 4.350 0.027 0.000 0.284 207 T C 0.132 174.859 174.700 0.046 0.000 0.973 207 T CA -0.229 61.904 62.100 0.054 0.000 0.996 207 T CB 1.401 70.341 68.868 0.119 0.000 0.927 207 T HN 0.877 nan 8.240 nan 0.000 0.456 208 A N 3.887 126.729 122.820 0.036 0.000 2.302 208 A HA 0.607 4.943 4.320 0.027 0.000 0.295 208 A C -0.337 177.331 177.584 0.140 0.000 1.235 208 A CA -0.638 51.410 52.037 0.018 0.000 0.876 208 A CB -0.305 18.693 19.000 -0.005 0.000 1.133 208 A HN 0.813 nan 8.150 nan 0.000 0.533 209 Y N 0.891 121.256 120.300 0.108 0.000 2.519 209 Y HA 0.587 5.153 4.550 0.026 0.000 0.324 209 Y C 0.607 176.638 175.900 0.218 0.000 1.214 209 Y CA -1.539 56.655 58.100 0.157 0.000 1.260 209 Y CB 0.222 38.778 38.460 0.160 0.000 1.311 209 Y HN 0.729 nan 8.280 nan 0.000 0.505 210 S N 1.335 117.393 115.700 0.597 0.000 3.491 210 S HA -0.132 4.354 4.470 0.027 0.000 0.371 210 S C -1.774 173.048 174.600 0.369 0.000 0.980 210 S CA 0.702 59.184 58.200 0.470 0.000 1.204 210 S CB -1.315 62.239 63.200 0.591 0.000 0.915 210 S HN 0.834 nan 8.310 nan 0.000 0.482 211 P HA -0.001 nan 4.420 nan 0.000 0.226 211 P C 0.930 178.336 177.300 0.176 0.000 1.153 211 P CA 0.719 63.967 63.100 0.246 0.000 0.777 211 P CB 0.015 31.823 31.700 0.180 0.000 0.794 212 L N -1.648 119.651 121.223 0.126 0.000 2.607 212 L HA 0.341 4.697 4.340 0.027 0.000 0.228 212 L C 1.401 178.281 176.870 0.016 0.000 1.123 212 L CA 0.527 55.400 54.840 0.055 0.000 0.890 212 L CB -0.816 41.274 42.059 0.051 0.000 1.103 212 L HN 0.065 nan 8.230 nan 0.000 0.468 213 G N -0.039 108.774 108.800 0.022 0.000 2.136 213 G HA2 -0.331 3.646 3.960 0.027 0.000 0.242 213 G HA3 -0.331 3.646 3.960 0.027 0.000 0.242 213 G C 0.521 175.528 174.900 0.178 0.000 0.989 213 G CA 0.361 45.493 45.100 0.053 0.000 0.682 213 G HN 0.302 nan 8.290 nan 0.000 0.522 214 S N -0.404 115.373 115.700 0.128 0.000 3.524 214 S HA -0.152 4.334 4.470 0.027 0.000 0.377 214 S C 0.141 174.732 174.600 -0.014 0.000 0.949 214 S CA 1.087 59.322 58.200 0.059 0.000 1.264 214 S CB -0.281 62.995 63.200 0.128 0.000 0.918 214 S HN 0.660 nan 8.310 nan 0.000 0.517 215 P HA -0.090 nan 4.420 nan 0.000 0.221 215 P C 0.838 178.071 177.300 -0.112 0.000 1.145 215 P CA 1.481 64.560 63.100 -0.035 0.000 0.795 215 P CB -0.158 31.523 31.700 -0.032 0.000 0.775 216 D N -0.305 119.983 120.400 -0.187 0.000 2.328 216 D HA -0.057 4.600 4.640 0.027 0.000 0.221 216 D C 0.682 176.724 176.300 -0.429 0.000 1.072 216 D CA -0.263 53.575 54.000 -0.269 0.000 0.850 216 D CB -0.757 39.880 40.800 -0.273 0.000 0.922 216 D HN 0.248 nan 8.370 nan 0.000 0.516 217 R N 0.736 120.942 120.500 -0.490 0.000 2.583 217 R HA 0.076 4.432 4.340 0.027 0.000 0.274 217 R C -1.681 174.157 176.300 -0.769 0.000 0.998 217 R CA -0.762 54.850 56.100 -0.814 0.000 1.081 217 R CB -0.327 29.441 30.300 -0.887 0.000 0.940 217 R HN -0.151 nan 8.270 nan 0.000 0.413 218 P HA -0.153 nan 4.420 nan 0.000 0.217 218 P C 0.184 177.430 177.300 -0.091 0.000 1.148 218 P CA 1.363 64.287 63.100 -0.292 0.000 0.828 218 P CB -0.110 31.585 31.700 -0.009 0.000 0.783 219 W N -1.622 119.730 121.300 0.085 0.000 3.194 219 W HA 0.693 5.370 4.660 0.028 0.000 0.408 219 W C -0.003 176.580 176.519 0.106 0.000 1.072 219 W CA -0.958 56.441 57.345 0.089 0.000 1.953 219 W CB -1.174 28.346 29.460 0.100 0.000 1.091 219 W HN -0.153 nan 8.180 nan 0.000 0.699 220 A N 1.988 124.807 122.820 -0.003 0.000 2.462 220 A HA 0.513 4.849 4.320 0.027 0.000 0.243 220 A C -0.094 177.566 177.584 0.126 0.000 1.076 220 A CA -0.115 51.971 52.037 0.082 0.000 0.773 220 A CB 0.323 19.321 19.000 -0.003 0.000 1.010 220 A HN 0.349 nan 8.150 nan 0.000 0.493 221 K N 2.702 123.200 120.400 0.163 0.000 2.378 221 K HA 0.429 4.766 4.320 0.027 0.000 0.252 221 K C -2.042 174.610 176.600 0.088 0.000 0.931 221 K CA -1.842 54.520 56.287 0.126 0.000 0.794 221 K CB 2.314 34.907 32.500 0.155 0.000 1.181 221 K HN 0.356 nan 8.250 nan 0.000 0.425 222 P HA -0.266 nan 4.420 nan 0.000 0.218 222 P C 0.404 177.713 177.300 0.014 0.000 1.146 222 P CA 1.441 64.557 63.100 0.026 0.000 0.813 222 P CB 0.343 32.054 31.700 0.018 0.000 0.778 223 E N -0.509 119.708 120.200 0.027 0.000 2.489 223 E HA -0.008 4.359 4.350 0.027 0.000 0.193 223 E C -0.092 176.501 176.600 -0.012 0.000 1.057 223 E CA 0.178 56.582 56.400 0.007 0.000 0.866 223 E CB -0.598 29.115 29.700 0.022 0.000 0.916 223 E HN 0.207 nan 8.360 nan 0.000 0.500 224 D N 3.822 124.231 120.400 0.015 0.000 2.362 224 D HA 0.165 4.822 4.640 0.027 0.000 0.242 224 D C -1.888 174.273 176.300 -0.231 0.000 1.132 224 D CA -1.456 52.519 54.000 -0.042 0.000 0.907 224 D CB 0.358 41.248 40.800 0.149 0.000 1.195 224 D HN 0.085 nan 8.370 nan 0.000 0.429 225 P HA 0.030 nan 4.420 nan 0.000 0.269 225 P C -0.636 176.469 177.300 -0.325 0.000 1.215 225 P CA -0.279 62.522 63.100 -0.499 0.000 0.780 225 P CB 0.669 31.818 31.700 -0.919 0.000 0.898 226 S N 1.862 117.503 115.700 -0.097 0.000 2.718 226 S HA 0.257 4.743 4.470 0.027 0.000 0.294 226 S C 1.209 175.807 174.600 -0.004 0.000 1.157 226 S CA -0.754 57.419 58.200 -0.044 0.000 1.121 226 S CB -0.259 62.910 63.200 -0.050 0.000 1.015 226 S HN 0.308 nan 8.310 nan 0.000 0.479 227 L N 3.827 124.992 121.223 -0.095 0.000 2.012 227 L HA -0.127 4.230 4.340 0.027 0.000 0.210 227 L C 1.741 178.536 176.870 -0.124 0.000 1.073 227 L CA 1.138 55.829 54.840 -0.248 0.000 0.748 227 L CB -0.371 41.481 42.059 -0.346 0.000 0.891 227 L HN 0.552 nan 8.230 nan 0.000 0.431 228 L N -0.619 120.557 121.223 -0.078 0.000 2.275 228 L HA -0.155 4.201 4.340 0.027 0.000 0.215 228 L C 1.985 178.828 176.870 -0.044 0.000 1.119 228 L CA 1.594 56.403 54.840 -0.051 0.000 0.790 228 L CB -0.630 41.408 42.059 -0.035 0.000 0.919 228 L HN 0.275 nan 8.230 nan 0.000 0.443 229 E N -1.558 118.615 120.200 -0.045 0.000 2.501 229 E HA 0.008 4.374 4.350 0.027 0.000 0.201 229 E C 0.082 176.654 176.600 -0.046 0.000 1.016 229 E CA -0.248 56.127 56.400 -0.041 0.000 0.920 229 E CB 0.330 30.008 29.700 -0.038 0.000 1.023 229 E HN 0.235 nan 8.360 nan 0.000 0.474 230 D N 1.940 122.309 120.400 -0.051 0.000 2.358 230 D HA -0.004 4.652 4.640 0.027 0.000 0.258 230 D C -1.572 174.681 176.300 -0.078 0.000 1.223 230 D CA -1.948 52.013 54.000 -0.065 0.000 0.886 230 D CB 1.284 42.043 40.800 -0.068 0.000 1.120 230 D HN -0.049 nan 8.370 nan 0.000 0.482 231 P HA -0.072 nan 4.420 nan 0.000 0.225 231 P C 1.034 178.300 177.300 -0.056 0.000 1.148 231 P CA 0.794 63.859 63.100 -0.058 0.000 0.779 231 P CB 0.318 31.986 31.700 -0.053 0.000 0.780 232 R N -0.532 119.908 120.500 -0.101 0.000 2.090 232 R HA 0.060 4.416 4.340 0.027 0.000 0.228 232 R C 2.384 178.700 176.300 0.026 0.000 1.110 232 R CA 1.007 57.071 56.100 -0.060 0.000 0.973 232 R CB -0.681 29.492 30.300 -0.211 0.000 0.869 232 R HN 0.247 nan 8.270 nan 0.000 0.440 233 I N 0.853 121.416 120.570 -0.011 0.000 2.333 233 I HA -0.180 4.007 4.170 0.027 0.000 0.246 233 I C 1.943 178.069 176.117 0.015 0.000 1.106 233 I CA 1.107 62.427 61.300 0.033 0.000 1.411 233 I CB -0.210 37.781 38.000 -0.016 0.000 1.082 233 I HN 0.050 nan 8.210 nan 0.000 0.420 234 K N 1.263 121.657 120.400 -0.010 0.000 2.113 234 K HA -0.204 4.133 4.320 0.027 0.000 0.208 234 K C 2.235 178.839 176.600 0.005 0.000 1.047 234 K CA 1.733 58.015 56.287 -0.008 0.000 0.928 234 K CB -0.284 32.203 32.500 -0.021 0.000 0.716 234 K HN 0.349 nan 8.250 nan 0.000 0.446 235 A N 1.051 123.878 122.820 0.013 0.000 1.898 235 A HA -0.106 4.231 4.320 0.027 0.000 0.216 235 A C 2.091 179.700 177.584 0.042 0.000 1.181 235 A CA 1.135 53.183 52.037 0.019 0.000 0.620 235 A CB -0.479 18.534 19.000 0.020 0.000 0.819 235 A HN 0.177 nan 8.150 nan 0.000 0.442 236 I N -0.076 120.538 120.570 0.074 0.000 2.264 236 I HA -0.301 3.885 4.170 0.027 0.000 0.248 236 I C 2.931 179.153 176.117 0.174 0.000 1.111 236 I CA 1.074 62.455 61.300 0.135 0.000 1.382 236 I CB -0.279 37.803 38.000 0.137 0.000 1.060 236 I HN 0.360 nan 8.210 nan 0.000 0.418 237 A N 0.671 123.544 122.820 0.088 0.000 1.898 237 A HA -0.135 4.202 4.320 0.027 0.000 0.216 237 A C 2.554 180.152 177.584 0.023 0.000 1.181 237 A CA 1.744 53.808 52.037 0.045 0.000 0.620 237 A CB -0.818 18.179 19.000 -0.005 0.000 0.819 237 A HN 0.421 nan 8.150 nan 0.000 0.442 238 A N -0.114 122.712 122.820 0.011 0.000 1.933 238 A HA -0.182 4.155 4.320 0.027 0.000 0.218 238 A C 2.114 179.685 177.584 -0.022 0.000 1.175 238 A CA 2.040 54.069 52.037 -0.012 0.000 0.628 238 A CB -0.468 18.524 19.000 -0.014 0.000 0.814 238 A HN 0.573 nan 8.150 nan 0.000 0.444 239 K N -1.201 119.185 120.400 -0.023 0.000 2.103 239 K HA -0.195 4.142 4.320 0.027 0.000 0.207 239 K C 1.454 177.951 176.600 -0.172 0.000 1.048 239 K CA 1.597 57.819 56.287 -0.108 0.000 0.930 239 K CB -0.231 32.176 32.500 -0.154 0.000 0.716 239 K HN 0.655 nan 8.250 nan 0.000 0.444 240 H N 0.106 119.154 119.070 -0.036 0.000 2.539 240 H HA 0.118 4.691 4.556 0.028 0.000 0.269 240 H C -0.273 174.965 175.328 -0.151 0.000 0.980 240 H CA 0.537 56.547 56.048 -0.063 0.000 1.152 240 H CB 0.057 29.790 29.762 -0.048 0.000 1.407 240 H HN 0.357 nan 8.280 nan 0.000 0.564 241 N N 1.360 120.038 118.700 -0.036 0.000 2.740 241 N HA -0.153 4.604 4.740 0.027 0.000 0.248 241 N C -0.696 174.724 175.510 -0.150 0.000 1.062 241 N CA 0.433 53.438 53.050 -0.075 0.000 0.704 241 N CB -0.210 38.244 38.487 -0.056 0.000 0.968 241 N HN 0.191 nan 8.380 nan 0.000 0.547 242 K N -0.190 120.092 120.400 -0.197 0.000 2.395 242 K HA 0.517 4.853 4.320 0.027 0.000 0.245 242 K C 0.556 177.063 176.600 -0.154 0.000 1.017 242 K CA -0.526 55.593 56.287 -0.280 0.000 0.852 242 K CB 1.109 33.220 32.500 -0.647 0.000 1.311 242 K HN 0.163 nan 8.250 nan 0.000 0.452 243 T N -2.209 112.274 114.554 -0.118 0.000 2.849 243 T HA 0.123 4.489 4.350 0.027 0.000 0.284 243 T C 1.224 175.897 174.700 -0.045 0.000 1.004 243 T CA -0.153 61.912 62.100 -0.059 0.000 1.021 243 T CB 0.620 69.469 68.868 -0.032 0.000 1.013 243 T HN 0.421 nan 8.240 nan 0.000 0.527 244 T N 1.436 115.975 114.554 -0.025 0.000 2.746 244 T HA -0.061 4.306 4.350 0.027 0.000 0.267 244 T C 2.386 177.087 174.700 0.002 0.000 1.039 244 T CA 1.493 63.585 62.100 -0.013 0.000 1.142 244 T CB -0.867 67.989 68.868 -0.020 0.000 0.866 244 T HN 0.809 nan 8.240 nan 0.000 0.444 245 A N 1.265 124.088 122.820 0.006 0.000 1.933 245 A HA -0.186 4.151 4.320 0.027 0.000 0.218 245 A C 2.279 179.891 177.584 0.047 0.000 1.175 245 A CA 1.617 53.670 52.037 0.027 0.000 0.628 245 A CB -0.642 18.377 19.000 0.030 0.000 0.814 245 A HN 0.555 nan 8.150 nan 0.000 0.444 246 Q N -0.613 119.212 119.800 0.041 0.000 2.084 246 Q HA -0.114 4.242 4.340 0.027 0.000 0.202 246 Q C 2.158 178.264 176.000 0.176 0.000 0.978 246 Q CA 1.666 57.514 55.803 0.075 0.000 0.844 246 Q CB -0.343 28.388 28.738 -0.012 0.000 0.898 246 Q HN 0.497 nan 8.270 nan 0.000 0.426 247 V N 1.141 121.136 119.914 0.135 0.000 2.343 247 V HA -0.257 3.880 4.120 0.027 0.000 0.247 247 V C 2.161 178.332 176.094 0.128 0.000 1.051 247 V CA 1.528 63.931 62.300 0.172 0.000 1.036 247 V CB -0.487 31.385 31.823 0.083 0.000 0.654 247 V HN 0.361 nan 8.190 nan 0.000 0.451 248 L N -0.880 120.398 121.223 0.092 0.000 2.191 248 L HA -0.160 4.196 4.340 0.027 0.000 0.212 248 L C 2.230 179.189 176.870 0.149 0.000 1.103 248 L CA 1.477 56.388 54.840 0.119 0.000 0.769 248 L CB -0.396 41.706 42.059 0.071 0.000 0.908 248 L HN 0.306 nan 8.230 nan 0.000 0.438 249 I N -0.940 119.688 120.570 0.097 0.000 2.400 249 I HA -0.174 4.012 4.170 0.027 0.000 0.248 249 I C 2.683 178.787 176.117 -0.022 0.000 1.109 249 I CA 0.496 61.822 61.300 0.043 0.000 1.425 249 I CB -0.086 37.926 38.000 0.019 0.000 1.094 249 I HN 0.114 nan 8.210 nan 0.000 0.425 250 R N 1.043 121.527 120.500 -0.026 0.000 2.115 250 R HA -0.198 4.158 4.340 0.027 0.000 0.230 250 R C 2.160 178.412 176.300 -0.080 0.000 1.111 250 R CA 1.417 57.417 56.100 -0.167 0.000 0.976 250 R CB -0.749 29.369 30.300 -0.304 0.000 0.870 250 R HN 0.258 nan 8.270 nan 0.000 0.445 251 F N 2.414 122.293 119.950 -0.118 0.000 2.043 251 F HA -0.074 4.470 4.527 0.028 0.000 0.297 251 F C -1.030 174.715 175.800 -0.091 0.000 1.121 251 F CA 1.190 59.133 58.000 -0.095 0.000 1.199 251 F CB -1.156 37.816 39.000 -0.045 0.000 0.968 251 F HN 0.087 nan 8.300 nan 0.000 0.478 252 P HA -0.180 nan 4.420 nan 0.000 0.218 252 P C 2.004 179.160 177.300 -0.240 0.000 1.149 252 P CA 1.904 64.788 63.100 -0.360 0.000 0.817 252 P CB -0.383 31.200 31.700 -0.195 0.000 0.785 253 M N -0.462 119.025 119.600 -0.189 0.000 2.144 253 M HA -0.192 4.305 4.480 0.027 0.000 0.260 253 M C 2.176 178.370 176.300 -0.176 0.000 1.067 253 M CA 1.884 57.074 55.300 -0.183 0.000 1.095 253 M CB -0.894 31.559 32.600 -0.244 0.000 1.365 253 M HN -0.013 nan 8.290 nan 0.000 0.406 254 Q N -0.352 119.335 119.800 -0.188 0.000 2.444 254 Q HA -0.003 4.353 4.340 0.027 0.000 0.206 254 Q C 1.108 177.017 176.000 -0.152 0.000 0.948 254 Q CA 0.390 56.099 55.803 -0.157 0.000 0.946 254 Q CB 0.144 28.800 28.738 -0.137 0.000 1.027 254 Q HN 0.506 nan 8.270 nan 0.000 0.513 255 R N 0.676 121.055 120.500 -0.202 0.000 2.388 255 R HA 0.096 4.453 4.340 0.027 0.000 0.247 255 R C -0.222 175.991 176.300 -0.146 0.000 0.931 255 R CA -0.136 55.847 56.100 -0.195 0.000 1.082 255 R CB 0.278 30.402 30.300 -0.293 0.000 1.135 255 R HN 0.151 nan 8.270 nan 0.000 0.525 256 N N 0.849 119.473 118.700 -0.125 0.000 2.754 256 N HA -0.172 4.584 4.740 0.027 0.000 0.248 256 N C -0.814 174.640 175.510 -0.094 0.000 1.093 256 N CA 0.999 53.991 53.050 -0.097 0.000 0.699 256 N CB -1.427 37.012 38.487 -0.080 0.000 1.016 256 N HN 0.278 nan 8.380 nan 0.000 0.552 257 L N -0.467 120.689 121.223 -0.111 0.000 2.352 257 L HA 0.588 4.945 4.340 0.027 0.000 0.269 257 L C 0.922 177.755 176.870 -0.062 0.000 1.034 257 L CA -1.150 53.636 54.840 -0.090 0.000 0.806 257 L CB 1.327 43.315 42.059 -0.117 0.000 1.244 257 L HN -0.248 nan 8.230 nan 0.000 0.447 258 V N 1.900 121.800 119.914 -0.024 0.000 2.686 258 V HA 0.399 4.535 4.120 0.027 0.000 0.295 258 V C -0.010 176.111 176.094 0.044 0.000 1.057 258 V CA -0.379 61.937 62.300 0.027 0.000 1.012 258 V CB 1.954 33.816 31.823 0.066 0.000 1.006 258 V HN 0.483 nan 8.190 nan 0.000 0.477 259 V N 5.978 125.927 119.914 0.059 0.000 2.925 259 V HA 0.644 4.780 4.120 0.027 0.000 0.311 259 V C -0.630 175.507 176.094 0.073 0.000 1.104 259 V CA -0.568 61.769 62.300 0.062 0.000 0.954 259 V CB 2.142 33.980 31.823 0.025 0.000 1.022 259 V HN 0.811 nan 8.190 nan 0.000 0.427 260 I N 3.616 124.246 120.570 0.100 0.000 2.948 260 I HA 0.524 4.711 4.170 0.027 0.000 0.308 260 I C -2.642 173.553 176.117 0.130 0.000 1.478 260 I CA -1.652 59.697 61.300 0.081 0.000 0.843 260 I CB 1.361 39.399 38.000 0.063 0.000 2.100 260 I HN 0.377 nan 8.210 nan 0.000 0.625 261 P HA 0.001 nan 4.420 nan 0.000 0.266 261 P C -0.633 176.734 177.300 0.112 0.000 1.195 261 P CA 0.141 63.324 63.100 0.137 0.000 0.768 261 P CB 1.216 33.001 31.700 0.142 0.000 0.838 262 K N 2.087 122.534 120.400 0.077 0.000 2.156 262 K HA 0.456 4.793 4.320 0.027 0.000 0.271 262 K C -0.884 175.715 176.600 -0.002 0.000 0.995 262 K CA -0.371 55.932 56.287 0.026 0.000 0.890 262 K CB 0.937 33.438 32.500 0.001 0.000 1.073 262 K HN 0.498 nan 8.250 nan 0.000 0.454 263 S N 2.215 117.899 115.700 -0.028 0.000 2.537 263 S HA 0.335 4.821 4.470 0.027 0.000 0.270 263 S C -0.263 174.301 174.600 -0.060 0.000 1.142 263 S CA -0.549 57.629 58.200 -0.037 0.000 0.870 263 S CB 1.211 64.407 63.200 -0.007 0.000 1.112 263 S HN 0.421 nan 8.310 nan 0.000 0.466 264 V N 0.830 120.710 119.914 -0.058 0.000 3.427 264 V HA 0.454 4.591 4.120 0.027 0.000 0.305 264 V C 0.283 176.351 176.094 -0.043 0.000 1.412 264 V CA -0.045 62.221 62.300 -0.056 0.000 1.086 264 V CB -0.018 31.772 31.823 -0.056 0.000 0.964 264 V HN 0.703 nan 8.190 nan 0.000 0.439 265 T N 3.519 118.053 114.554 -0.034 0.000 2.727 265 T HA 0.360 4.726 4.350 0.027 0.000 0.298 265 T C -1.688 173.005 174.700 -0.010 0.000 0.942 265 T CA -0.684 61.404 62.100 -0.020 0.000 0.997 265 T CB 1.604 70.464 68.868 -0.014 0.000 0.917 265 T HN 0.183 nan 8.240 nan 0.000 0.487 266 P HA -0.163 nan 4.420 nan 0.000 0.216 266 P C 1.211 178.524 177.300 0.022 0.000 1.154 266 P CA 1.155 64.254 63.100 -0.001 0.000 0.865 266 P CB 0.246 31.945 31.700 -0.002 0.000 0.789 267 E N -0.752 119.461 120.200 0.021 0.000 2.077 267 E HA -0.156 4.211 4.350 0.027 0.000 0.193 267 E C 2.061 178.692 176.600 0.051 0.000 0.989 267 E CA 1.138 57.557 56.400 0.033 0.000 0.800 267 E CB -0.561 29.152 29.700 0.021 0.000 0.746 267 E HN 0.256 nan 8.360 nan 0.000 0.452 268 R N 0.121 120.646 120.500 0.043 0.000 2.093 268 R HA 0.070 4.426 4.340 0.027 0.000 0.224 268 R C 2.367 178.729 176.300 0.103 0.000 1.101 268 R CA 0.833 56.968 56.100 0.059 0.000 0.979 268 R CB -0.312 30.009 30.300 0.035 0.000 0.877 268 R HN 0.177 nan 8.270 nan 0.000 0.441 269 I N 0.857 121.478 120.570 0.084 0.000 2.151 269 I HA -0.322 3.865 4.170 0.027 0.000 0.243 269 I C 2.583 178.870 176.117 0.284 0.000 1.080 269 I CA 1.582 62.956 61.300 0.124 0.000 1.339 269 I CB -0.356 37.632 38.000 -0.021 0.000 1.039 269 I HN 0.199 nan 8.210 nan 0.000 0.409 270 A N 0.014 122.950 122.820 0.194 0.000 1.897 270 A HA -0.239 4.097 4.320 0.027 0.000 0.215 270 A C 2.314 180.035 177.584 0.228 0.000 1.181 270 A CA 1.680 53.850 52.037 0.222 0.000 0.620 270 A CB -0.650 18.431 19.000 0.135 0.000 0.821 270 A HN 0.498 nan 8.150 nan 0.000 0.443 271 E N 0.189 120.485 120.200 0.160 0.000 2.070 271 E HA -0.273 4.093 4.350 0.027 0.000 0.197 271 E C 1.510 178.198 176.600 0.148 0.000 1.004 271 E CA 1.654 58.129 56.400 0.124 0.000 0.805 271 E CB -0.192 29.556 29.700 0.081 0.000 0.744 271 E HN 0.540 nan 8.360 nan 0.000 0.451 272 N N -0.328 118.488 118.700 0.194 0.000 2.381 272 N HA -0.128 4.629 4.740 0.027 0.000 0.182 272 N C 1.255 176.886 175.510 0.201 0.000 1.025 272 N CA 0.674 53.843 53.050 0.198 0.000 0.888 272 N CB -0.308 38.333 38.487 0.256 0.000 0.965 272 N HN 0.216 nan 8.380 nan 0.000 0.438 273 F N 1.347 121.339 119.950 0.071 0.000 2.615 273 F HA 0.142 4.685 4.527 0.027 0.000 0.297 273 F C 0.610 176.471 175.800 0.101 0.000 1.124 273 F CA 0.423 58.403 58.000 -0.034 0.000 1.451 273 F CB 0.234 39.163 39.000 -0.118 0.000 1.103 273 F HN -0.192 nan 8.300 nan 0.000 0.569 274 K N 1.092 121.573 120.400 0.135 0.000 2.751 274 K HA 0.178 4.514 4.320 0.027 0.000 0.252 274 K C 0.361 177.004 176.600 0.070 0.000 1.277 274 K CA 0.120 56.473 56.287 0.110 0.000 1.226 274 K CB 0.044 32.617 32.500 0.121 0.000 1.658 274 K HN 0.168 nan 8.250 nan 0.000 0.303 275 V N -2.841 117.039 119.914 -0.057 0.000 3.252 275 V HA 0.238 4.374 4.120 0.027 0.000 0.320 275 V C 0.236 176.102 176.094 -0.381 0.000 1.459 275 V CA -0.290 61.944 62.300 -0.110 0.000 1.095 275 V CB -0.629 31.026 31.823 -0.280 0.000 0.997 275 V HN 0.269 nan 8.190 nan 0.000 0.469 276 F N 2.404 122.295 119.950 -0.098 0.000 2.684 276 F HA 0.403 4.946 4.527 0.027 0.000 0.298 276 F C 1.204 176.978 175.800 -0.043 0.000 1.120 276 F CA -0.128 57.793 58.000 -0.132 0.000 1.332 276 F CB 0.561 39.448 39.000 -0.189 0.000 0.986 276 F HN 0.378 nan 8.300 nan 0.000 0.524 277 D N -0.390 120.119 120.400 0.182 0.000 2.513 277 D HA 0.116 4.773 4.640 0.027 0.000 0.222 277 D C -0.059 176.396 176.300 0.258 0.000 1.210 277 D CA -0.038 54.074 54.000 0.187 0.000 0.825 277 D CB -0.409 40.492 40.800 0.169 0.000 1.037 277 D HN 0.171 nan 8.370 nan 0.000 0.506 278 F N -0.935 119.001 119.950 -0.023 0.000 2.686 278 F HA 0.773 5.316 4.527 0.027 0.000 0.311 278 F C -1.700 174.061 175.800 -0.064 0.000 1.128 278 F CA -1.221 56.765 58.000 -0.023 0.000 0.946 278 F CB 1.296 40.285 39.000 -0.020 0.000 1.336 278 F HN -0.268 nan 8.300 nan 0.000 0.457 279 E N 1.981 122.062 120.200 -0.197 0.000 2.256 279 E HA 0.563 4.929 4.350 0.027 0.000 0.268 279 E C -1.489 174.992 176.600 -0.199 0.000 0.877 279 E CA -0.758 55.471 56.400 -0.284 0.000 0.757 279 E CB 2.281 31.923 29.700 -0.097 0.000 1.183 279 E HN 0.703 nan 8.360 nan 0.000 0.418 280 L N 2.531 123.572 121.223 -0.304 0.000 2.397 280 L HA 0.277 4.633 4.340 0.027 0.000 0.271 280 L C 0.609 177.478 176.870 -0.002 0.000 1.148 280 L CA -0.358 54.395 54.840 -0.144 0.000 0.825 280 L CB 0.876 42.858 42.059 -0.128 0.000 1.117 280 L HN 0.554 nan 8.230 nan 0.000 0.456 281 S N 0.651 116.408 115.700 0.095 0.000 2.600 281 S HA 0.031 4.518 4.470 0.027 0.000 0.265 281 S C 1.187 175.809 174.600 0.036 0.000 1.325 281 S CA -0.170 58.071 58.200 0.068 0.000 1.002 281 S CB 1.457 64.708 63.200 0.086 0.000 0.921 281 S HN 0.656 nan 8.310 nan 0.000 0.554 282 S N 0.046 115.758 115.700 0.021 0.000 2.383 282 S HA -0.218 4.268 4.470 0.027 0.000 0.229 282 S C 1.943 176.550 174.600 0.012 0.000 1.030 282 S CA 1.748 59.955 58.200 0.012 0.000 1.002 282 S CB -0.715 62.487 63.200 0.004 0.000 0.829 282 S HN 0.824 nan 8.310 nan 0.000 0.467 283 Q N 0.239 120.048 119.800 0.015 0.000 2.084 283 Q HA -0.154 4.203 4.340 0.027 0.000 0.202 283 Q C 1.480 177.479 176.000 -0.001 0.000 0.978 283 Q CA 1.881 57.688 55.803 0.006 0.000 0.844 283 Q CB -0.200 28.546 28.738 0.013 0.000 0.898 283 Q HN 0.498 nan 8.270 nan 0.000 0.426 284 D N -0.066 120.351 120.400 0.027 0.000 2.104 284 D HA -0.190 4.467 4.640 0.027 0.000 0.194 284 D C 1.924 178.203 176.300 -0.035 0.000 0.994 284 D CA 1.214 55.226 54.000 0.020 0.000 0.830 284 D CB -0.104 40.751 40.800 0.091 0.000 0.959 284 D HN 0.333 nan 8.370 nan 0.000 0.452 285 M N 0.433 120.043 119.600 0.017 0.000 2.086 285 M HA -0.106 4.390 4.480 0.027 0.000 0.261 285 M C 2.282 178.605 176.300 0.039 0.000 1.067 285 M CA 1.236 56.587 55.300 0.086 0.000 1.116 285 M CB -1.385 31.278 32.600 0.105 0.000 1.348 285 M HN -0.043 nan 8.290 nan 0.000 0.407 286 T N 0.504 115.053 114.554 -0.008 0.000 2.788 286 T HA -0.104 4.263 4.350 0.027 0.000 0.268 286 T C 1.829 176.449 174.700 -0.133 0.000 1.044 286 T CA 1.858 63.934 62.100 -0.040 0.000 1.139 286 T CB -0.291 68.560 68.868 -0.028 0.000 0.867 286 T HN 0.417 nan 8.240 nan 0.000 0.454 287 T N 2.363 116.809 114.554 -0.180 0.000 2.708 287 T HA -0.018 4.348 4.350 0.027 0.000 0.266 287 T C 1.829 176.079 174.700 -0.750 0.000 1.037 287 T CA 0.672 62.570 62.100 -0.337 0.000 1.146 287 T CB -0.326 68.421 68.868 -0.203 0.000 0.865 287 T HN 0.069 nan 8.240 nan 0.000 0.435 288 L N 0.833 121.679 121.223 -0.629 0.000 2.046 288 L HA 0.094 4.450 4.340 0.027 0.000 0.208 288 L C 2.304 178.825 176.870 -0.582 0.000 1.077 288 L CA 1.337 55.680 54.840 -0.828 0.000 0.747 288 L CB -1.274 40.158 42.059 -1.045 0.000 0.896 288 L HN 0.297 nan 8.230 nan 0.000 0.432 289 L N -0.669 120.421 121.223 -0.222 0.000 2.187 289 L HA -0.212 4.144 4.340 0.027 0.000 0.213 289 L C 2.508 179.343 176.870 -0.060 0.000 1.100 289 L CA 1.361 56.215 54.840 0.023 0.000 0.765 289 L CB -0.564 41.545 42.059 0.083 0.000 0.904 289 L HN 0.421 nan 8.230 nan 0.000 0.437 290 S N -1.365 114.206 115.700 -0.213 0.000 2.515 290 S HA -0.147 4.340 4.470 0.027 0.000 0.231 290 S C 1.603 176.252 174.600 0.082 0.000 0.987 290 S CA 0.434 58.577 58.200 -0.095 0.000 0.936 290 S CB -0.432 62.690 63.200 -0.130 0.000 0.766 290 S HN 0.384 nan 8.310 nan 0.000 0.528 291 Y N 2.065 122.415 120.300 0.084 0.000 2.529 291 Y HA 0.363 4.929 4.550 0.027 0.000 0.290 291 Y C 0.990 177.027 175.900 0.230 0.000 1.177 291 Y CA -1.581 56.611 58.100 0.153 0.000 1.305 291 Y CB -1.648 36.922 38.460 0.184 0.000 1.047 291 Y HN 0.330 nan 8.280 nan 0.000 0.522 292 N N 2.290 121.172 118.700 0.304 0.000 2.356 292 N HA -0.083 4.674 4.740 0.027 0.000 0.252 292 N C 0.733 176.371 175.510 0.214 0.000 1.241 292 N CA 0.385 53.594 53.050 0.266 0.000 0.861 292 N CB 0.372 38.958 38.487 0.165 0.000 1.075 292 N HN 0.418 nan 8.380 nan 0.000 0.461 293 R N 1.252 121.893 120.500 0.234 0.000 2.544 293 R HA 0.263 4.620 4.340 0.027 0.000 0.426 293 R C -0.441 175.981 176.300 0.204 0.000 0.943 293 R CA -0.613 55.585 56.100 0.162 0.000 1.162 293 R CB -0.514 29.827 30.300 0.069 0.000 1.588 293 R HN 0.408 nan 8.270 nan 0.000 0.563 294 N N 0.911 119.737 118.700 0.211 0.000 2.727 294 N HA -0.215 4.542 4.740 0.027 0.000 0.249 294 N C -1.323 174.329 175.510 0.237 0.000 1.048 294 N CA 1.334 54.486 53.050 0.171 0.000 0.714 294 N CB -0.994 37.563 38.487 0.116 0.000 0.959 294 N HN 0.525 nan 8.380 nan 0.000 0.544 295 W N 1.594 122.989 121.300 0.159 0.000 2.342 295 W HA 0.340 5.018 4.660 0.030 0.000 0.310 295 W C 0.315 176.995 176.519 0.268 0.000 1.128 295 W CA -0.608 56.858 57.345 0.201 0.000 1.322 295 W CB 0.540 30.133 29.460 0.220 0.000 1.251 295 W HN -0.036 nan 8.180 nan 0.000 0.439 296 R N 4.898 125.171 120.500 -0.379 0.000 2.294 296 R HA 0.258 4.615 4.340 0.027 0.000 0.319 296 R C 0.674 176.609 176.300 -0.610 0.000 0.984 296 R CA -0.480 55.402 56.100 -0.364 0.000 0.861 296 R CB 1.757 31.921 30.300 -0.226 0.000 1.104 296 R HN 0.519 nan 8.270 nan 0.000 0.451 297 V N 1.843 121.542 119.914 -0.359 0.000 2.307 297 V HA -0.171 3.965 4.120 0.027 0.000 0.245 297 V C 0.596 176.962 176.094 0.453 0.000 1.045 297 V CA 1.326 63.639 62.300 0.023 0.000 1.024 297 V CB 0.140 32.124 31.823 0.269 0.000 0.651 297 V HN 0.754 nan 8.190 nan 0.000 0.449 298 C N 0.721 120.284 119.300 0.438 0.000 2.294 298 C HA 0.750 5.226 4.460 0.027 0.000 0.319 298 C C 0.969 176.275 174.990 0.526 0.000 1.164 298 C CA -0.377 58.987 59.018 0.577 0.000 1.497 298 C CB 0.002 28.178 27.740 0.726 0.000 2.061 298 C HN 0.499 nan 8.230 nan 0.000 0.438 299 A N 2.516 125.549 122.820 0.354 0.000 2.571 299 A HA 0.475 4.811 4.320 0.027 0.000 0.274 299 A C 0.696 178.509 177.584 0.382 0.000 1.196 299 A CA -0.156 52.173 52.037 0.486 0.000 0.957 299 A CB -0.134 19.032 19.000 0.278 0.000 1.150 299 A HN 1.044 nan 8.150 nan 0.000 0.539 300 L N -0.674 120.628 121.223 0.131 0.000 3.660 300 L HA -0.212 4.145 4.340 0.027 0.000 0.440 300 L C 0.830 177.698 176.870 -0.003 0.000 1.262 300 L CA 0.488 55.276 54.840 -0.085 0.000 0.837 300 L CB -1.704 40.073 42.059 -0.471 0.000 1.689 300 L HN 0.529 nan 8.230 nan 0.000 0.890 301 L N -0.748 120.419 121.223 -0.094 0.000 2.353 301 L HA -0.145 4.212 4.340 0.027 0.000 0.220 301 L C 2.160 178.949 176.870 -0.134 0.000 1.133 301 L CA 1.363 56.138 54.840 -0.109 0.000 0.798 301 L CB -0.378 41.581 42.059 -0.167 0.000 0.922 301 L HN 0.833 nan 8.230 nan 0.000 0.445 302 S N -2.495 113.126 115.700 -0.131 0.000 2.561 302 S HA -0.083 4.404 4.470 0.027 0.000 0.225 302 S C 0.844 175.387 174.600 -0.096 0.000 0.977 302 S CA 0.428 58.557 58.200 -0.117 0.000 0.926 302 S CB 0.015 63.134 63.200 -0.135 0.000 0.769 302 S HN 0.314 nan 8.310 nan 0.000 0.533 303 D N 1.417 121.764 120.400 -0.088 0.000 2.945 303 D HA 0.190 4.846 4.640 0.027 0.000 0.369 303 D C 1.062 177.238 176.300 -0.206 0.000 1.294 303 D CA 0.213 54.157 54.000 -0.095 0.000 0.778 303 D CB 0.486 41.270 40.800 -0.027 0.000 1.188 303 D HN 0.336 nan 8.370 nan 0.000 0.479 304 T N -3.269 111.027 114.554 -0.430 0.000 3.072 304 T HA -0.128 4.238 4.350 0.027 0.000 0.266 304 T C 1.776 176.267 174.700 -0.348 0.000 1.127 304 T CA 1.170 62.730 62.100 -0.900 0.000 1.107 304 T CB -0.024 68.445 68.868 -0.665 0.000 0.910 304 T HN 0.084 nan 8.240 nan 0.000 0.513 305 S N 0.193 115.808 115.700 -0.143 0.000 2.527 305 S HA -0.025 4.461 4.470 0.027 0.000 0.222 305 S C 0.931 175.549 174.600 0.030 0.000 0.985 305 S CA -0.515 57.662 58.200 -0.039 0.000 0.921 305 S CB -0.844 62.314 63.200 -0.070 0.000 0.772 305 S HN 0.676 nan 8.310 nan 0.000 0.529 306 H N 3.131 122.188 119.070 -0.023 0.000 2.897 306 H HA 0.096 4.665 4.556 0.022 0.000 0.347 306 H C 1.504 176.862 175.328 0.051 0.000 1.068 306 H CA 1.195 57.253 56.048 0.018 0.000 1.426 306 H CB 1.093 30.881 29.762 0.043 0.000 1.410 306 H HN 0.529 nan 8.280 nan 0.000 0.597 307 K N 2.718 123.216 120.400 0.164 0.000 2.103 307 K HA -0.133 4.204 4.320 0.027 0.000 0.207 307 K C 0.327 177.024 176.600 0.161 0.000 1.048 307 K CA 1.891 58.255 56.287 0.130 0.000 0.930 307 K CB 0.260 32.786 32.500 0.042 0.000 0.716 307 K HN 0.410 nan 8.250 nan 0.000 0.444 308 D N -0.218 120.300 120.400 0.197 0.000 2.349 308 D HA -0.024 4.633 4.640 0.027 0.000 0.214 308 D C -0.373 175.859 176.300 -0.113 0.000 1.063 308 D CA -0.192 53.807 54.000 -0.002 0.000 0.847 308 D CB -0.214 40.542 40.800 -0.074 0.000 0.933 308 D HN 0.183 nan 8.370 nan 0.000 0.513 309 Y N 3.726 123.950 120.300 -0.127 0.000 2.805 309 Y HA -0.018 4.546 4.550 0.024 0.000 0.331 309 Y C -1.269 174.400 175.900 -0.384 0.000 1.241 309 Y CA -1.055 56.874 58.100 -0.284 0.000 1.546 309 Y CB 0.950 39.252 38.460 -0.264 0.000 1.248 309 Y HN -0.072 nan 8.280 nan 0.000 0.559 310 P HA -0.047 nan 4.420 nan 0.000 0.235 310 P C 0.013 176.974 177.300 -0.565 0.000 1.177 310 P CA 0.963 63.581 63.100 -0.802 0.000 0.785 310 P CB 0.231 31.392 31.700 -0.897 0.000 0.885 311 F N -1.097 118.467 119.950 -0.644 0.000 2.684 311 F HA 0.249 4.796 4.527 0.033 0.000 0.298 311 F C 1.947 177.769 175.800 0.037 0.000 1.120 311 F CA -0.727 57.138 58.000 -0.226 0.000 1.332 311 F CB -0.933 37.969 39.000 -0.165 0.000 0.986 311 F HN -0.049 nan 8.300 nan 0.000 0.524 312 H N -0.522 118.737 119.070 0.315 0.000 2.343 312 H HA 0.061 4.632 4.556 0.026 0.000 0.303 312 H C 1.016 176.440 175.328 0.161 0.000 1.068 312 H CA 0.601 56.792 56.048 0.240 0.000 1.359 312 H CB -0.045 29.833 29.762 0.193 0.000 1.402 312 H HN 0.108 nan 8.280 nan 0.000 0.515 313 E N 1.305 121.642 120.200 0.229 0.000 2.458 313 E HA -0.096 4.271 4.350 0.027 0.000 0.264 313 E C 1.386 178.092 176.600 0.178 0.000 1.097 313 E CA 0.201 56.689 56.400 0.146 0.000 0.973 313 E CB 0.905 30.632 29.700 0.044 0.000 0.963 313 E HN 0.443 nan 8.360 nan 0.000 0.451 314 E N 1.732 122.044 120.200 0.186 0.000 2.208 314 E HA -0.110 4.257 4.350 0.027 0.000 0.193 314 E C 0.220 177.027 176.600 0.345 0.000 0.988 314 E CA 1.084 57.629 56.400 0.241 0.000 0.828 314 E CB -0.008 29.840 29.700 0.247 0.000 0.763 314 E HN 0.380 nan 8.360 nan 0.000 0.478 315 F N 0.000 120.018 119.950 0.113 0.000 2.286 315 F HA 0.000 4.545 4.527 0.030 0.000 0.279 315 F CA 0.000 58.061 58.000 0.102 0.000 1.383 315 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574