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 2pdq_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 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 S N -0.445 115.254 115.700 -0.001 0.000 2.517 2 S HA 0.295 4.784 4.470 0.032 0.000 0.214 2 S C 0.646 175.258 174.600 0.021 0.000 0.991 2 S CA 0.201 58.410 58.200 0.015 0.000 0.906 2 S CB -0.027 63.084 63.200 -0.148 0.000 0.789 2 S HN 0.695 nan 8.310 nan 0.000 0.513 3 R N 0.073 120.567 120.500 -0.010 0.000 2.795 3 R HA 0.667 5.026 4.340 0.032 0.000 0.275 3 R C -1.529 174.743 176.300 -0.047 0.000 0.981 3 R CA -0.721 55.357 56.100 -0.038 0.000 0.917 3 R CB 1.998 32.275 30.300 -0.039 0.000 1.202 3 R HN 0.297 nan 8.270 nan 0.000 0.469 4 I N 1.840 122.362 120.570 -0.080 0.000 2.603 4 I HA 0.295 4.484 4.170 0.032 0.000 0.300 4 I C -0.974 175.104 176.117 -0.066 0.000 1.017 4 I CA -1.304 59.956 61.300 -0.067 0.000 1.098 4 I CB 1.688 39.645 38.000 -0.072 0.000 1.279 4 I HN 0.482 nan 8.210 nan 0.000 0.437 5 L N 7.824 129.024 121.223 -0.038 0.000 2.361 5 L HA 0.393 4.752 4.340 0.032 0.000 0.278 5 L C -0.924 175.939 176.870 -0.012 0.000 1.113 5 L CA 0.354 55.183 54.840 -0.019 0.000 0.849 5 L CB 0.358 42.411 42.059 -0.010 0.000 1.155 5 L HN 0.526 nan 8.230 nan 0.000 0.452 6 L N 4.629 125.857 121.223 0.008 0.000 2.431 6 L HA 0.350 4.709 4.340 0.032 0.000 0.260 6 L C 1.447 178.339 176.870 0.037 0.000 1.098 6 L CA -0.434 54.422 54.840 0.027 0.000 0.800 6 L CB 0.698 42.796 42.059 0.065 0.000 1.210 6 L HN 0.755 nan 8.230 nan 0.000 0.465 7 N N 0.346 119.073 118.700 0.047 0.000 2.521 7 N HA -0.125 4.634 4.740 0.032 0.000 0.188 7 N C 0.445 175.997 175.510 0.069 0.000 1.146 7 N CA 0.325 53.405 53.050 0.051 0.000 0.893 7 N CB -0.203 38.317 38.487 0.054 0.000 0.975 7 N HN 0.660 nan 8.380 nan 0.000 0.451 8 N N 0.280 119.024 118.700 0.073 0.000 2.270 8 N HA 0.077 4.836 4.740 0.032 0.000 0.198 8 N C 1.150 176.691 175.510 0.052 0.000 1.117 8 N CA 0.592 53.685 53.050 0.071 0.000 0.845 8 N CB 0.106 38.627 38.487 0.057 0.000 0.980 8 N HN 0.325 nan 8.380 nan 0.000 0.486 9 G N -1.084 107.744 108.800 0.046 0.000 2.176 9 G HA2 -0.188 3.791 3.960 0.032 0.000 0.253 9 G HA3 -0.188 3.791 3.960 0.032 0.000 0.253 9 G C 0.220 175.145 174.900 0.042 0.000 0.979 9 G CA 0.234 45.356 45.100 0.035 0.000 0.641 9 G HN 0.827 nan 8.290 nan 0.000 0.530 10 A N -0.091 122.769 122.820 0.066 0.000 2.279 10 A HA 0.746 5.085 4.320 0.032 0.000 0.303 10 A C 0.292 177.933 177.584 0.095 0.000 1.108 10 A CA -0.309 51.788 52.037 0.101 0.000 0.830 10 A CB 0.741 19.839 19.000 0.163 0.000 1.106 10 A HN 0.185 nan 8.150 nan 0.000 0.493 11 K N 1.144 121.601 120.400 0.095 0.000 2.206 11 K HA 0.424 4.763 4.320 0.032 0.000 0.264 11 K C -0.896 175.662 176.600 -0.071 0.000 0.967 11 K CA -0.098 56.199 56.287 0.017 0.000 0.844 11 K CB 1.714 34.223 32.500 0.015 0.000 1.099 11 K HN 0.817 nan 8.250 nan 0.000 0.441 12 M N 4.233 123.657 119.600 -0.293 0.000 2.227 12 M HA 0.339 4.838 4.480 0.032 0.000 0.335 12 M C -2.554 173.482 176.300 -0.440 0.000 1.053 12 M CA -1.859 52.952 55.300 -0.815 0.000 0.973 12 M CB 1.949 33.943 32.600 -1.011 0.000 1.623 12 M HN 0.101 nan 8.290 nan 0.000 0.434 13 P HA 0.068 nan 4.420 nan 0.000 0.267 13 P C 0.531 177.854 177.300 0.039 0.000 1.205 13 P CA -0.010 63.068 63.100 -0.036 0.000 0.765 13 P CB 0.140 31.915 31.700 0.124 0.000 0.828 14 I N 0.691 121.299 120.570 0.062 0.000 3.001 14 I HA 0.063 4.252 4.170 0.032 0.000 0.268 14 I C 0.185 176.362 176.117 0.100 0.000 1.267 14 I CA 0.959 62.294 61.300 0.059 0.000 1.472 14 I CB -0.129 37.883 38.000 0.021 0.000 1.089 14 I HN 0.084 nan 8.210 nan 0.000 0.468 15 L N 2.097 123.418 121.223 0.162 0.000 2.325 15 L HA 0.860 5.219 4.340 0.032 0.000 0.281 15 L C -0.110 176.875 176.870 0.192 0.000 1.004 15 L CA -0.191 54.719 54.840 0.116 0.000 0.823 15 L CB 1.319 43.381 42.059 0.006 0.000 1.236 15 L HN 0.136 nan 8.230 nan 0.000 0.415 16 G N 3.647 112.474 108.800 0.045 0.000 2.658 16 G HA2 0.544 4.523 3.960 0.032 0.000 0.292 16 G HA3 0.544 4.523 3.960 0.032 0.000 0.292 16 G C -1.991 172.979 174.900 0.117 0.000 1.320 16 G CA -0.795 44.218 45.100 -0.144 0.000 0.933 16 G HN 0.568 nan 8.290 nan 0.000 0.476 17 L N 1.499 122.785 121.223 0.105 0.000 2.264 17 L HA 0.673 5.032 4.340 0.032 0.000 0.289 17 L C 0.878 177.751 176.870 0.006 0.000 1.044 17 L CA -0.256 54.593 54.840 0.015 0.000 0.807 17 L CB 0.746 42.678 42.059 -0.212 0.000 1.192 17 L HN 0.632 nan 8.230 nan 0.000 0.425 18 G N 2.185 111.011 108.800 0.043 0.000 2.483 18 G HA2 0.402 4.381 3.960 0.032 0.000 0.248 18 G HA3 0.402 4.381 3.960 0.032 0.000 0.248 18 G C 0.420 175.355 174.900 0.058 0.000 1.248 18 G CA 0.336 45.485 45.100 0.082 0.000 0.838 18 G HN 0.814 nan 8.290 nan 0.000 0.566 19 T N -2.286 112.328 114.554 0.099 0.000 3.192 19 T HA 0.058 4.427 4.350 0.032 0.000 0.295 19 T C -0.020 174.658 174.700 -0.037 0.000 0.947 19 T CA -0.561 61.580 62.100 0.069 0.000 0.916 19 T CB -0.166 68.797 68.868 0.159 0.000 1.169 19 T HN 0.467 nan 8.240 nan 0.000 0.540 20 W N 3.873 124.855 121.300 -0.529 0.000 2.303 20 W HA 0.467 5.148 4.660 0.036 0.000 0.318 20 W C 0.504 176.788 176.519 -0.392 0.000 1.362 20 W CA -0.486 56.302 57.345 -0.927 0.000 1.234 20 W CB 0.020 28.858 29.460 -1.037 0.000 1.248 20 W HN 0.423 nan 8.180 nan 0.000 0.546 21 K N 2.303 122.412 120.400 -0.485 0.000 3.512 21 K HA -0.179 4.160 4.320 0.032 0.000 0.309 21 K C 0.197 176.645 176.600 -0.254 0.000 1.350 21 K CA 0.975 56.965 56.287 -0.495 0.000 0.960 21 K CB -1.866 30.133 32.500 -0.835 0.000 1.290 21 K HN 0.366 nan 8.250 nan 0.000 0.454 22 S N 2.551 118.158 115.700 -0.155 0.000 2.414 22 S HA 0.199 4.688 4.470 0.032 0.000 0.290 22 S C -2.216 172.358 174.600 -0.043 0.000 1.160 22 S CA -0.836 57.312 58.200 -0.085 0.000 1.069 22 S CB 0.471 63.643 63.200 -0.048 0.000 1.012 22 S HN 0.010 nan 8.310 nan 0.000 0.510 23 P HA 0.134 nan 4.420 nan 0.000 0.268 23 P C -1.920 175.378 177.300 -0.003 0.000 1.204 23 P CA -1.263 61.824 63.100 -0.023 0.000 0.768 23 P CB 0.138 31.819 31.700 -0.032 0.000 0.842 24 P HA -0.202 nan 4.420 nan 0.000 0.217 24 P C 1.516 178.822 177.300 0.010 0.000 1.151 24 P CA 2.014 65.127 63.100 0.022 0.000 0.849 24 P CB -0.408 31.312 31.700 0.032 0.000 0.787 25 G N -1.130 107.673 108.800 0.004 0.000 2.535 25 G HA2 -0.220 3.759 3.960 0.032 0.000 0.218 25 G HA3 -0.220 3.759 3.960 0.032 0.000 0.218 25 G C 1.214 176.109 174.900 -0.008 0.000 1.122 25 G CA 0.628 45.727 45.100 -0.001 0.000 0.769 25 G HN 0.376 nan 8.290 nan 0.000 0.549 26 Q N -1.556 118.236 119.800 -0.012 0.000 2.143 26 Q HA 0.253 4.612 4.340 0.032 0.000 0.242 26 Q C 1.853 177.839 176.000 -0.023 0.000 0.790 26 Q CA -0.179 55.612 55.803 -0.020 0.000 0.954 26 Q CB 0.793 29.513 28.738 -0.029 0.000 1.155 26 Q HN 0.221 nan 8.270 nan 0.000 0.474 27 V N 0.573 120.477 119.914 -0.015 0.000 3.129 27 V HA -0.126 4.013 4.120 0.032 0.000 0.259 27 V C 1.688 177.773 176.094 -0.016 0.000 1.116 27 V CA 1.892 64.182 62.300 -0.017 0.000 1.127 27 V CB 0.055 31.878 31.823 0.000 0.000 0.742 27 V HN 0.363 nan 8.190 nan 0.000 0.474 28 T N 0.172 114.720 114.554 -0.010 0.000 2.708 28 T HA -0.184 4.185 4.350 0.032 0.000 0.266 28 T C 1.780 176.467 174.700 -0.020 0.000 1.037 28 T CA 1.922 64.016 62.100 -0.010 0.000 1.146 28 T CB -0.136 68.730 68.868 -0.004 0.000 0.865 28 T HN 0.517 nan 8.240 nan 0.000 0.435 29 E N 1.287 121.474 120.200 -0.022 0.000 2.106 29 E HA 0.025 4.394 4.350 0.032 0.000 0.192 29 E C 2.224 178.799 176.600 -0.041 0.000 0.984 29 E CA 1.165 57.548 56.400 -0.027 0.000 0.806 29 E CB -0.578 29.108 29.700 -0.023 0.000 0.750 29 E HN 0.413 nan 8.360 nan 0.000 0.458 30 A N 0.016 122.806 122.820 -0.049 0.000 1.892 30 A HA -0.208 4.131 4.320 0.032 0.000 0.218 30 A C 2.493 180.013 177.584 -0.105 0.000 1.188 30 A CA 1.996 53.987 52.037 -0.076 0.000 0.631 30 A CB -0.918 18.037 19.000 -0.075 0.000 0.822 30 A HN 0.203 nan 8.150 nan 0.000 0.447 31 V N -0.224 119.642 119.914 -0.080 0.000 2.427 31 V HA -0.235 3.904 4.120 0.032 0.000 0.248 31 V C 2.427 178.479 176.094 -0.070 0.000 1.051 31 V CA 2.282 64.532 62.300 -0.083 0.000 1.048 31 V CB -0.668 31.130 31.823 -0.041 0.000 0.666 31 V HN 0.543 nan 8.190 nan 0.000 0.456 32 K N -0.175 120.195 120.400 -0.049 0.000 2.026 32 K HA -0.132 4.207 4.320 0.032 0.000 0.208 32 K C 2.094 178.667 176.600 -0.045 0.000 1.048 32 K CA 1.442 57.706 56.287 -0.037 0.000 0.929 32 K CB -0.442 32.042 32.500 -0.026 0.000 0.713 32 K HN 0.291 nan 8.250 nan 0.000 0.439 33 V N 1.377 121.258 119.914 -0.055 0.000 2.343 33 V HA -0.281 3.858 4.120 0.032 0.000 0.247 33 V C 2.325 178.376 176.094 -0.073 0.000 1.051 33 V CA 2.059 64.327 62.300 -0.052 0.000 1.036 33 V CB -0.706 31.088 31.823 -0.048 0.000 0.654 33 V HN 0.391 nan 8.190 nan 0.000 0.451 34 A N -0.005 122.727 122.820 -0.146 0.000 1.883 34 A HA -0.215 4.124 4.320 0.032 0.000 0.217 34 A C 2.175 179.730 177.584 -0.048 0.000 1.186 34 A CA 2.148 54.045 52.037 -0.233 0.000 0.624 34 A CB -0.595 18.051 19.000 -0.591 0.000 0.822 34 A HN 0.512 nan 8.150 nan 0.000 0.444 35 I N -0.086 120.456 120.570 -0.047 0.000 2.226 35 I HA -0.249 3.940 4.170 0.032 0.000 0.245 35 I C 1.797 177.895 176.117 -0.031 0.000 1.100 35 I CA 1.482 62.776 61.300 -0.009 0.000 1.374 35 I CB -0.498 37.500 38.000 -0.003 0.000 1.057 35 I HN 0.259 nan 8.210 nan 0.000 0.413 36 D N 0.467 120.845 120.400 -0.036 0.000 2.144 36 D HA -0.137 4.522 4.640 0.032 0.000 0.199 36 D C 2.109 178.375 176.300 -0.057 0.000 0.984 36 D CA 1.610 55.590 54.000 -0.035 0.000 0.834 36 D CB -0.211 40.574 40.800 -0.024 0.000 0.955 36 D HN 0.380 nan 8.370 nan 0.000 0.465 37 V N -3.411 116.453 119.914 -0.083 0.000 3.623 37 V HA 0.500 4.639 4.120 0.032 0.000 0.271 37 V C 1.354 177.208 176.094 -0.400 0.000 1.248 37 V CA 0.900 63.115 62.300 -0.143 0.000 1.156 37 V CB 0.229 32.005 31.823 -0.078 0.000 0.870 37 V HN 0.244 nan 8.190 nan 0.000 0.453 38 G N -1.362 107.208 108.800 -0.385 0.000 2.227 38 G HA2 -0.194 3.785 3.960 0.032 0.000 0.168 38 G HA3 -0.194 3.785 3.960 0.032 0.000 0.168 38 G C -0.273 174.351 174.900 -0.460 0.000 1.006 38 G CA -0.128 44.688 45.100 -0.473 0.000 0.684 38 G HN 0.495 nan 8.290 nan 0.000 0.489 39 Y N 1.003 120.973 120.300 -0.550 0.000 2.497 39 Y HA 0.530 5.099 4.550 0.031 0.000 0.334 39 Y C 1.752 177.685 175.900 0.054 0.000 1.199 39 Y CA 0.001 58.059 58.100 -0.069 0.000 1.425 39 Y CB 0.643 39.106 38.460 0.005 0.000 1.291 39 Y HN -0.002 nan 8.280 nan 0.000 0.562 40 R N 0.572 121.265 120.500 0.323 0.000 2.487 40 R HA 0.049 4.408 4.340 0.032 0.000 0.272 40 R C -0.389 176.122 176.300 0.351 0.000 0.928 40 R CA 0.014 56.272 56.100 0.264 0.000 1.077 40 R CB 0.131 30.557 30.300 0.210 0.000 1.265 40 R HN 0.775 nan 8.270 nan 0.000 0.537 41 H N 0.954 120.193 119.070 0.282 0.000 2.505 41 H HA 0.409 4.984 4.556 0.031 0.000 0.338 41 H C -0.904 174.584 175.328 0.266 0.000 1.057 41 H CA -0.599 55.623 56.048 0.291 0.000 1.202 41 H CB 1.202 31.107 29.762 0.238 0.000 1.466 41 H HN -0.196 nan 8.280 nan 0.000 0.499 42 I N 4.363 125.151 120.570 0.363 0.000 2.436 42 I HA 0.110 4.299 4.170 0.032 0.000 0.289 42 I C -0.421 175.845 176.117 0.248 0.000 1.010 42 I CA -0.590 60.822 61.300 0.186 0.000 1.098 42 I CB 1.419 39.498 38.000 0.132 0.000 1.266 42 I HN 0.717 nan 8.210 nan 0.000 0.434 43 D N 5.285 125.776 120.400 0.152 0.000 2.274 43 D HA 0.519 5.178 4.640 0.032 0.000 0.239 43 D C -0.769 175.663 176.300 0.221 0.000 1.104 43 D CA 0.112 54.238 54.000 0.209 0.000 0.840 43 D CB 0.996 41.907 40.800 0.184 0.000 1.100 43 D HN 0.528 nan 8.370 nan 0.000 0.477 44 C N 2.741 122.144 119.300 0.171 0.000 2.973 44 C HA 1.047 5.526 4.460 0.032 0.000 0.329 44 C C -0.480 174.445 174.990 -0.108 0.000 1.327 44 C CA -0.603 58.499 59.018 0.139 0.000 1.632 44 C CB 1.035 28.833 27.740 0.096 0.000 2.098 44 C HN 0.805 nan 8.230 nan 0.000 0.469 45 A N -0.832 121.805 122.820 -0.304 0.000 2.565 45 A HA 0.551 4.890 4.320 0.032 0.000 0.298 45 A C -0.107 177.291 177.584 -0.310 0.000 1.062 45 A CA -0.243 51.467 52.037 -0.545 0.000 0.723 45 A CB 0.104 18.328 19.000 -1.294 0.000 1.282 45 A HN 1.079 nan 8.150 nan 0.000 0.400 46 H N 1.789 120.736 119.070 -0.205 0.000 2.387 46 H HA -0.123 4.452 4.556 0.031 0.000 0.299 46 H C 1.644 176.796 175.328 -0.293 0.000 1.099 46 H CA 3.161 59.128 56.048 -0.136 0.000 1.315 46 H CB 0.307 30.036 29.762 -0.055 0.000 1.380 46 H HN 0.547 nan 8.280 nan 0.000 0.513 47 V N 0.232 119.782 119.914 -0.607 0.000 2.913 47 V HA -0.207 3.932 4.120 0.032 0.000 0.260 47 V C 1.189 177.022 176.094 -0.436 0.000 1.098 47 V CA 1.329 62.950 62.300 -1.131 0.000 1.121 47 V CB -0.818 30.073 31.823 -1.552 0.000 0.714 47 V HN 0.504 nan 8.190 nan 0.000 0.487 48 Y N 0.265 120.446 120.300 -0.199 0.000 2.561 48 Y HA 0.135 4.705 4.550 0.033 0.000 0.291 48 Y C 1.749 177.653 175.900 0.006 0.000 1.141 48 Y CA -0.245 57.862 58.100 0.012 0.000 1.303 48 Y CB -1.045 37.489 38.460 0.123 0.000 1.015 48 Y HN 0.466 nan 8.280 nan 0.000 0.547 49 Q N 0.304 120.140 119.800 0.059 0.000 2.481 49 Q HA -0.303 4.056 4.340 0.032 0.000 0.272 49 Q C 0.137 176.201 176.000 0.107 0.000 1.157 49 Q CA 1.041 56.890 55.803 0.076 0.000 0.935 49 Q CB -2.245 26.574 28.738 0.134 0.000 1.338 49 Q HN 0.903 nan 8.270 nan 0.000 0.494 50 N N -2.575 116.198 118.700 0.123 0.000 2.232 50 N HA 0.129 4.888 4.740 0.032 0.000 0.240 50 N C 0.520 176.089 175.510 0.099 0.000 1.307 50 N CA -0.404 52.710 53.050 0.107 0.000 0.859 50 N CB 0.533 39.085 38.487 0.109 0.000 1.260 50 N HN 0.110 nan 8.380 nan 0.000 0.501 51 E N 1.083 121.344 120.200 0.101 0.000 2.204 51 E HA -0.170 4.199 4.350 0.032 0.000 0.194 51 E C 1.297 177.934 176.600 0.062 0.000 0.989 51 E CA 0.784 57.235 56.400 0.086 0.000 0.824 51 E CB -0.016 29.739 29.700 0.093 0.000 0.756 51 E HN 0.403 nan 8.360 nan 0.000 0.477 52 N N 1.378 120.116 118.700 0.064 0.000 2.069 52 N HA -0.214 4.545 4.740 0.032 0.000 0.191 52 N C 1.499 177.029 175.510 0.033 0.000 1.031 52 N CA 1.627 54.704 53.050 0.045 0.000 0.852 52 N CB 0.086 38.603 38.487 0.049 0.000 1.018 52 N HN 0.020 nan 8.380 nan 0.000 0.423 53 E N -0.513 119.710 120.200 0.038 0.000 2.106 53 E HA -0.048 4.321 4.350 0.032 0.000 0.192 53 E C 2.094 178.707 176.600 0.022 0.000 0.984 53 E CA 0.807 57.224 56.400 0.027 0.000 0.806 53 E CB -0.241 29.477 29.700 0.030 0.000 0.750 53 E HN 0.155 nan 8.360 nan 0.000 0.458 54 V N 0.771 120.704 119.914 0.032 0.000 2.252 54 V HA -0.274 3.865 4.120 0.032 0.000 0.249 54 V C 2.322 178.423 176.094 0.012 0.000 1.056 54 V CA 2.124 64.439 62.300 0.025 0.000 1.022 54 V CB -1.316 30.533 31.823 0.044 0.000 0.641 54 V HN 0.458 nan 8.190 nan 0.000 0.445 55 G N -0.295 108.512 108.800 0.011 0.000 2.469 55 G HA2 -0.253 3.726 3.960 0.032 0.000 0.219 55 G HA3 -0.253 3.726 3.960 0.032 0.000 0.219 55 G C 1.678 176.575 174.900 -0.004 0.000 1.150 55 G CA 1.379 46.477 45.100 -0.002 0.000 0.763 55 G HN 0.389 nan 8.290 nan 0.000 0.561 56 V N 1.393 121.308 119.914 0.002 0.000 2.343 56 V HA -0.125 4.014 4.120 0.032 0.000 0.247 56 V C 3.322 179.414 176.094 -0.003 0.000 1.051 56 V CA 2.076 64.376 62.300 0.000 0.000 1.036 56 V CB -0.818 31.007 31.823 0.004 0.000 0.654 56 V HN 0.511 nan 8.190 nan 0.000 0.451 57 A N -0.095 122.723 122.820 -0.003 0.000 1.877 57 A HA -0.188 4.151 4.320 0.032 0.000 0.216 57 A C 2.172 179.751 177.584 -0.008 0.000 1.186 57 A CA 2.034 54.067 52.037 -0.008 0.000 0.620 57 A CB -0.545 18.448 19.000 -0.011 0.000 0.822 57 A HN 0.502 nan 8.150 nan 0.000 0.443 58 I N -0.714 119.851 120.570 -0.008 0.000 2.226 58 I HA -0.297 3.892 4.170 0.032 0.000 0.245 58 I C 2.827 178.937 176.117 -0.012 0.000 1.100 58 I CA 1.823 63.117 61.300 -0.010 0.000 1.374 58 I CB -0.356 37.634 38.000 -0.017 0.000 1.057 58 I HN 0.547 nan 8.210 nan 0.000 0.413 59 Q N 0.928 120.720 119.800 -0.014 0.000 2.124 59 Q HA -0.256 4.103 4.340 0.032 0.000 0.202 59 Q C 2.183 178.179 176.000 -0.008 0.000 0.977 59 Q CA 1.552 57.347 55.803 -0.013 0.000 0.850 59 Q CB -0.022 28.708 28.738 -0.012 0.000 0.901 59 Q HN 0.434 nan 8.270 nan 0.000 0.429 60 E N -0.009 120.187 120.200 -0.007 0.000 2.051 60 E HA -0.180 4.189 4.350 0.032 0.000 0.192 60 E C 1.814 178.411 176.600 -0.004 0.000 0.991 60 E CA 0.929 57.326 56.400 -0.005 0.000 0.799 60 E CB 0.205 29.902 29.700 -0.005 0.000 0.748 60 E HN 0.204 nan 8.360 nan 0.000 0.449 61 K N 0.470 120.867 120.400 -0.005 0.000 2.288 61 K HA -0.051 4.288 4.320 0.032 0.000 0.201 61 K C 2.265 178.865 176.600 0.000 0.000 1.048 61 K CA 0.293 56.579 56.287 -0.003 0.000 0.956 61 K CB -0.204 32.295 32.500 -0.003 0.000 0.746 61 K HN 0.228 nan 8.250 nan 0.000 0.461 62 L N 0.401 121.624 121.223 -0.001 0.000 2.017 62 L HA -0.158 4.201 4.340 0.032 0.000 0.208 62 L C 2.484 179.355 176.870 0.001 0.000 1.073 62 L CA 1.383 56.223 54.840 0.001 0.000 0.745 62 L CB -0.292 41.766 42.059 -0.003 0.000 0.894 62 L HN 0.122 nan 8.230 nan 0.000 0.432 63 R N -0.179 120.321 120.500 -0.001 0.000 2.189 63 R HA -0.109 4.250 4.340 0.032 0.000 0.218 63 R C 1.712 178.012 176.300 0.001 0.000 1.074 63 R CA 0.710 56.810 56.100 -0.000 0.000 0.991 63 R CB -0.104 30.196 30.300 -0.001 0.000 0.883 63 R HN 0.468 nan 8.270 nan 0.000 0.457 64 E N 0.659 120.860 120.200 0.000 0.000 2.502 64 E HA -0.069 4.300 4.350 0.032 0.000 0.194 64 E C -0.050 176.551 176.600 0.002 0.000 1.062 64 E CA -0.006 56.394 56.400 0.000 0.000 0.867 64 E CB 0.264 29.963 29.700 -0.001 0.000 0.888 64 E HN 0.215 nan 8.360 nan 0.000 0.510 65 Q N -1.113 118.689 119.800 0.003 0.000 2.494 65 Q HA -0.209 4.150 4.340 0.032 0.000 0.266 65 Q C 0.971 176.974 176.000 0.006 0.000 1.053 65 Q CA 0.355 56.161 55.803 0.005 0.000 1.029 65 Q CB -1.850 26.890 28.738 0.005 0.000 1.423 65 Q HN 0.207 nan 8.270 nan 0.000 0.516 66 V N -1.081 118.836 119.914 0.005 0.000 2.535 66 V HA -0.033 4.106 4.120 0.032 0.000 0.246 66 V C 1.044 177.144 176.094 0.009 0.000 1.045 66 V CA 1.617 63.920 62.300 0.005 0.000 1.058 66 V CB 0.483 32.307 31.823 0.001 0.000 0.689 66 V HN 0.373 nan 8.190 nan 0.000 0.461 67 V N -2.753 117.169 119.914 0.013 0.000 3.159 67 V HA 0.633 4.772 4.120 0.032 0.000 0.308 67 V C -1.085 175.021 176.094 0.021 0.000 1.190 67 V CA -1.346 60.966 62.300 0.021 0.000 1.037 67 V CB 2.161 34.000 31.823 0.027 0.000 1.060 67 V HN 0.193 nan 8.190 nan 0.000 0.437 68 K N 0.402 120.819 120.400 0.028 0.000 2.221 68 K HA 0.604 4.943 4.320 0.032 0.000 0.243 68 K C 0.574 177.198 176.600 0.039 0.000 0.968 68 K CA -0.988 55.317 56.287 0.030 0.000 0.846 68 K CB 2.051 34.569 32.500 0.031 0.000 1.141 68 K HN 0.701 nan 8.250 nan 0.000 0.434 69 R N 1.717 122.240 120.500 0.038 0.000 2.103 69 R HA -0.200 4.159 4.340 0.032 0.000 0.242 69 R C 0.887 177.237 176.300 0.084 0.000 1.142 69 R CA 2.023 58.146 56.100 0.038 0.000 0.960 69 R CB -0.254 30.071 30.300 0.042 0.000 0.858 69 R HN 0.690 nan 8.270 nan 0.000 0.439 70 E N 0.247 120.509 120.200 0.103 0.000 2.333 70 E HA -0.151 4.218 4.350 0.032 0.000 0.198 70 E C 1.299 177.964 176.600 0.108 0.000 1.007 70 E CA 1.510 57.980 56.400 0.118 0.000 0.845 70 E CB -0.056 29.691 29.700 0.078 0.000 0.766 70 E HN 0.612 nan 8.360 nan 0.000 0.507 71 E N 0.143 120.398 120.200 0.091 0.000 2.478 71 E HA 0.087 4.456 4.350 0.032 0.000 0.194 71 E C 0.123 176.799 176.600 0.127 0.000 1.045 71 E CA -0.009 56.450 56.400 0.097 0.000 0.868 71 E CB 0.282 30.025 29.700 0.072 0.000 0.885 71 E HN 0.222 nan 8.360 nan 0.000 0.505 72 L N 0.855 122.146 121.223 0.114 0.000 2.343 72 L HA 0.356 4.715 4.340 0.032 0.000 0.275 72 L C -0.605 176.366 176.870 0.168 0.000 1.056 72 L CA -0.738 54.178 54.840 0.127 0.000 0.804 72 L CB 0.885 42.977 42.059 0.054 0.000 1.203 72 L HN -0.014 nan 8.230 nan 0.000 0.440 73 F N 4.231 124.230 119.950 0.082 0.000 2.434 73 F HA 0.440 4.986 4.527 0.031 0.000 0.367 73 F C -0.428 175.424 175.800 0.086 0.000 1.093 73 F CA -0.671 57.361 58.000 0.052 0.000 1.085 73 F CB 0.644 39.643 39.000 -0.001 0.000 1.322 73 F HN 0.104 nan 8.300 nan 0.000 0.452 74 I N 6.798 127.327 120.570 -0.069 0.000 2.312 74 I HA 0.315 4.504 4.170 0.032 0.000 0.290 74 I C -0.370 175.717 176.117 -0.050 0.000 1.008 74 I CA -0.801 60.495 61.300 -0.006 0.000 1.226 74 I CB 0.926 38.865 38.000 -0.101 0.000 1.371 74 I HN 0.080 nan 8.210 nan 0.000 0.468 75 V N 5.520 125.514 119.914 0.134 0.000 2.435 75 V HA 0.596 4.735 4.120 0.032 0.000 0.290 75 V C 0.324 176.484 176.094 0.109 0.000 1.030 75 V CA -0.246 62.139 62.300 0.142 0.000 0.881 75 V CB 1.700 33.690 31.823 0.278 0.000 0.983 75 V HN 0.891 nan 8.190 nan 0.000 0.445 76 S N 3.811 119.584 115.700 0.122 0.000 2.732 76 S HA 0.765 5.254 4.470 0.032 0.000 0.293 76 S C -1.372 173.231 174.600 0.005 0.000 1.159 76 S CA -0.856 57.401 58.200 0.095 0.000 0.847 76 S CB 1.992 65.281 63.200 0.149 0.000 1.169 76 S HN 0.726 nan 8.310 nan 0.000 0.501 77 K N 1.337 121.648 120.400 -0.147 0.000 2.482 77 K HA 0.424 4.763 4.320 0.032 0.000 0.251 77 K C -1.614 174.834 176.600 -0.253 0.000 0.936 77 K CA -0.762 55.280 56.287 -0.408 0.000 0.791 77 K CB 1.974 34.108 32.500 -0.611 0.000 1.213 77 K HN 0.446 nan 8.250 nan 0.000 0.428 78 L N 3.922 124.860 121.223 -0.474 0.000 2.456 78 L HA 0.163 4.522 4.340 0.032 0.000 0.277 78 L C -0.202 176.811 176.870 0.238 0.000 1.124 78 L CA 0.033 54.809 54.840 -0.107 0.000 0.880 78 L CB 0.106 42.027 42.059 -0.230 0.000 1.192 78 L HN 0.643 nan 8.230 nan 0.000 0.463 79 W N 5.896 127.331 121.300 0.226 0.000 2.126 79 W HA 0.082 4.767 4.660 0.043 0.000 0.346 79 W C 0.855 177.492 176.519 0.196 0.000 1.279 79 W CA -0.895 56.579 57.345 0.215 0.000 1.259 79 W CB 1.222 30.807 29.460 0.209 0.000 1.133 79 W HN 0.668 nan 8.180 nan 0.000 0.592 80 C N 1.435 119.799 119.300 -1.560 0.000 2.411 80 C HA -0.219 4.261 4.460 0.032 0.000 0.279 80 C C 2.534 177.010 174.990 -0.858 0.000 1.288 80 C CA 1.928 60.035 59.018 -1.519 0.000 1.764 80 C CB -1.841 24.267 27.740 -2.721 0.000 1.974 80 C HN 0.753 nan 8.230 nan 0.000 0.498 81 T N -3.118 111.112 114.554 -0.539 0.000 3.160 81 T HA -0.003 4.366 4.350 0.032 0.000 0.257 81 T C 0.448 174.951 174.700 -0.327 0.000 1.147 81 T CA 0.693 62.626 62.100 -0.279 0.000 1.064 81 T CB -0.581 68.184 68.868 -0.170 0.000 0.949 81 T HN 0.656 nan 8.240 nan 0.000 0.526 82 Y N -0.562 119.810 120.300 0.122 0.000 2.713 82 Y HA 0.425 4.993 4.550 0.029 0.000 0.269 82 Y C 1.644 177.656 175.900 0.186 0.000 1.106 82 Y CA -1.261 56.936 58.100 0.161 0.000 1.174 82 Y CB -0.354 38.210 38.460 0.173 0.000 1.186 82 Y HN 0.376 nan 8.280 nan 0.000 0.555 83 H N -0.222 118.893 119.070 0.074 0.000 2.529 83 H HA 0.010 4.578 4.556 0.019 0.000 0.277 83 H C 0.212 175.583 175.328 0.072 0.000 0.999 83 H CA 0.150 56.231 56.048 0.055 0.000 1.256 83 H CB 0.546 30.308 29.762 -0.000 0.000 1.402 83 H HN 0.326 nan 8.280 nan 0.000 0.566 84 E N 1.205 121.518 120.200 0.189 0.000 2.452 84 E HA -0.047 4.322 4.350 0.032 0.000 0.261 84 E C 1.036 177.698 176.600 0.103 0.000 0.987 84 E CA 0.044 56.519 56.400 0.126 0.000 0.926 84 E CB 0.743 30.505 29.700 0.104 0.000 0.934 84 E HN 0.233 nan 8.360 nan 0.000 0.452 85 K N 1.970 122.415 120.400 0.075 0.000 2.074 85 K HA -0.180 4.159 4.320 0.032 0.000 0.209 85 K C 1.738 178.369 176.600 0.051 0.000 1.048 85 K CA 1.445 57.764 56.287 0.054 0.000 0.926 85 K CB -0.150 32.376 32.500 0.043 0.000 0.713 85 K HN 0.655 nan 8.250 nan 0.000 0.444 86 G N 0.601 109.435 108.800 0.057 0.000 2.776 86 G HA2 -0.064 3.915 3.960 0.032 0.000 0.209 86 G HA3 -0.064 3.915 3.960 0.032 0.000 0.209 86 G C 1.206 176.148 174.900 0.070 0.000 1.145 86 G CA 0.100 45.232 45.100 0.053 0.000 0.791 86 G HN 0.115 nan 8.290 nan 0.000 0.530 87 L N -0.297 120.988 121.223 0.103 0.000 2.638 87 L HA 0.170 4.529 4.340 0.032 0.000 0.232 87 L C 2.394 179.344 176.870 0.133 0.000 1.099 87 L CA -0.112 54.822 54.840 0.156 0.000 0.883 87 L CB 0.392 42.598 42.059 0.245 0.000 1.136 87 L HN 0.019 nan 8.230 nan 0.000 0.492 88 V N 0.588 120.557 119.914 0.091 0.000 2.323 88 V HA -0.263 3.876 4.120 0.032 0.000 0.244 88 V C 2.544 178.647 176.094 0.016 0.000 1.041 88 V CA 1.873 64.215 62.300 0.071 0.000 1.025 88 V CB -0.295 31.557 31.823 0.048 0.000 0.656 88 V HN 0.402 nan 8.190 nan 0.000 0.451 89 K N 0.231 120.623 120.400 -0.014 0.000 2.032 89 K HA -0.162 4.177 4.320 0.032 0.000 0.209 89 K C 2.158 178.709 176.600 -0.082 0.000 1.048 89 K CA 1.751 58.003 56.287 -0.059 0.000 0.927 89 K CB -0.704 31.766 32.500 -0.049 0.000 0.712 89 K HN 0.477 nan 8.250 nan 0.000 0.441 90 G N 0.322 109.091 108.800 -0.052 0.000 2.442 90 G HA2 -0.291 3.688 3.960 0.032 0.000 0.219 90 G HA3 -0.291 3.688 3.960 0.032 0.000 0.219 90 G C 1.552 176.363 174.900 -0.149 0.000 1.141 90 G CA 1.026 46.085 45.100 -0.069 0.000 0.763 90 G HN 0.463 nan 8.290 nan 0.000 0.554 91 A N -0.334 122.369 122.820 -0.195 0.000 1.930 91 A HA -0.082 4.257 4.320 0.032 0.000 0.217 91 A C 2.576 179.997 177.584 -0.271 0.000 1.175 91 A CA 1.788 53.585 52.037 -0.400 0.000 0.627 91 A CB -1.098 17.604 19.000 -0.497 0.000 0.815 91 A HN 0.504 nan 8.150 nan 0.000 0.443 92 C N -0.534 118.646 119.300 -0.200 0.000 2.466 92 C HA -0.071 4.408 4.460 0.032 0.000 0.278 92 C C 2.751 177.558 174.990 -0.306 0.000 1.288 92 C CA 1.426 60.220 59.018 -0.374 0.000 1.722 92 C CB -1.317 26.105 27.740 -0.531 0.000 2.017 92 C HN 0.676 nan 8.230 nan 0.000 0.488 93 Q N 0.248 119.917 119.800 -0.219 0.000 2.224 93 Q HA -0.183 4.176 4.340 0.032 0.000 0.203 93 Q C 2.090 178.004 176.000 -0.144 0.000 0.970 93 Q CA 1.380 57.084 55.803 -0.164 0.000 0.865 93 Q CB -0.160 28.507 28.738 -0.118 0.000 0.922 93 Q HN 0.567 nan 8.270 nan 0.000 0.445 94 K N 0.733 121.031 120.400 -0.170 0.000 2.057 94 K HA -0.075 4.264 4.320 0.032 0.000 0.206 94 K C 1.944 178.471 176.600 -0.121 0.000 1.050 94 K CA 1.707 57.904 56.287 -0.149 0.000 0.935 94 K CB -0.531 31.834 32.500 -0.226 0.000 0.715 94 K HN -0.041 nan 8.250 nan 0.000 0.439 95 T N 1.316 115.776 114.554 -0.157 0.000 2.746 95 T HA -0.076 4.293 4.350 0.032 0.000 0.267 95 T C 1.660 176.305 174.700 -0.093 0.000 1.039 95 T CA 1.586 63.635 62.100 -0.085 0.000 1.142 95 T CB -0.227 68.601 68.868 -0.067 0.000 0.866 95 T HN 0.138 nan 8.240 nan 0.000 0.444 96 L N 0.728 121.866 121.223 -0.142 0.000 2.083 96 L HA -0.103 4.256 4.340 0.032 0.000 0.209 96 L C 2.810 179.628 176.870 -0.087 0.000 1.083 96 L CA 1.183 55.945 54.840 -0.131 0.000 0.752 96 L CB -0.463 41.506 42.059 -0.150 0.000 0.899 96 L HN 0.291 nan 8.230 nan 0.000 0.433 97 S N -0.517 115.139 115.700 -0.072 0.000 2.371 97 S HA -0.171 4.318 4.470 0.032 0.000 0.224 97 S C 1.628 176.213 174.600 -0.024 0.000 1.029 97 S CA 1.252 59.426 58.200 -0.045 0.000 0.978 97 S CB -0.138 63.039 63.200 -0.038 0.000 0.833 97 S HN 0.361 nan 8.310 nan 0.000 0.466 98 D N 1.597 121.991 120.400 -0.010 0.000 2.104 98 D HA -0.056 4.603 4.640 0.032 0.000 0.194 98 D C 1.771 178.073 176.300 0.004 0.000 0.994 98 D CA 1.170 55.181 54.000 0.017 0.000 0.830 98 D CB -0.451 40.382 40.800 0.055 0.000 0.959 98 D HN 0.407 nan 8.370 nan 0.000 0.452 99 L N -0.316 120.899 121.223 -0.014 0.000 2.551 99 L HA -0.017 4.342 4.340 0.032 0.000 0.228 99 L C 0.217 177.060 176.870 -0.043 0.000 1.153 99 L CA 0.208 55.031 54.840 -0.027 0.000 0.851 99 L CB -0.318 41.712 42.059 -0.047 0.000 0.959 99 L HN -0.010 nan 8.230 nan 0.000 0.451 100 K N 0.151 120.525 120.400 -0.043 0.000 3.096 100 K HA -0.163 4.176 4.320 0.032 0.000 0.266 100 K C -0.716 175.844 176.600 -0.067 0.000 1.043 100 K CA 0.665 56.925 56.287 -0.044 0.000 0.758 100 K CB -1.918 30.564 32.500 -0.029 0.000 1.260 100 K HN 0.244 nan 8.250 nan 0.000 0.481 101 L N 0.065 121.231 121.223 -0.095 0.000 2.319 101 L HA 0.384 4.743 4.340 0.032 0.000 0.267 101 L C 1.003 177.804 176.870 -0.114 0.000 1.011 101 L CA -0.850 53.904 54.840 -0.143 0.000 0.818 101 L CB 1.453 43.374 42.059 -0.230 0.000 1.316 101 L HN 0.170 nan 8.230 nan 0.000 0.432 102 D N -0.757 119.594 120.400 -0.083 0.000 2.369 102 D HA 0.069 4.728 4.640 0.032 0.000 0.211 102 D C -0.414 175.941 176.300 0.091 0.000 1.077 102 D CA 0.246 54.251 54.000 0.008 0.000 0.842 102 D CB 0.133 40.968 40.800 0.059 0.000 0.947 102 D HN 0.413 nan 8.370 nan 0.000 0.509 103 Y N -2.075 118.155 120.300 -0.118 0.000 2.641 103 Y HA 0.555 5.123 4.550 0.031 0.000 0.333 103 Y C -2.016 173.784 175.900 -0.167 0.000 1.174 103 Y CA -1.596 56.414 58.100 -0.150 0.000 1.057 103 Y CB 0.822 39.198 38.460 -0.141 0.000 1.322 103 Y HN -0.239 nan 8.280 nan 0.000 0.457 104 L N 2.459 123.614 121.223 -0.114 0.000 2.325 104 L HA 0.444 4.803 4.340 0.032 0.000 0.278 104 L C -0.216 176.589 176.870 -0.109 0.000 1.023 104 L CA -0.545 54.175 54.840 -0.199 0.000 0.811 104 L CB 1.754 43.703 42.059 -0.183 0.000 1.249 104 L HN 0.820 nan 8.230 nan 0.000 0.431 105 D N 1.298 121.514 120.400 -0.307 0.000 2.149 105 D HA 0.007 4.666 4.640 0.032 0.000 0.201 105 D C -0.266 175.789 176.300 -0.409 0.000 0.972 105 D CA 1.237 54.930 54.000 -0.512 0.000 0.835 105 D CB 0.309 40.270 40.800 -1.398 0.000 0.966 105 D HN 0.102 nan 8.370 nan 0.000 0.476 106 L N -0.633 120.432 121.223 -0.263 0.000 2.455 106 L HA 0.454 4.813 4.340 0.032 0.000 0.264 106 L C -2.157 174.770 176.870 0.095 0.000 0.968 106 L CA -1.090 53.743 54.840 -0.011 0.000 0.827 106 L CB 1.804 43.960 42.059 0.161 0.000 1.317 106 L HN -0.151 nan 8.230 nan 0.000 0.407 107 Y N 4.798 125.055 120.300 -0.071 0.000 2.373 107 Y HA 0.746 5.314 4.550 0.030 0.000 0.336 107 Y C -1.628 174.237 175.900 -0.059 0.000 0.979 107 Y CA -1.006 57.045 58.100 -0.082 0.000 1.080 107 Y CB 1.622 40.013 38.460 -0.116 0.000 1.190 107 Y HN 0.568 nan 8.280 nan 0.000 0.446 108 L N 6.465 127.464 121.223 -0.373 0.000 2.342 108 L HA 0.559 4.918 4.340 0.032 0.000 0.271 108 L C -0.504 176.138 176.870 -0.380 0.000 1.008 108 L CA -1.169 53.496 54.840 -0.292 0.000 0.818 108 L CB 2.252 44.178 42.059 -0.220 0.000 1.296 108 L HN 0.528 nan 8.230 nan 0.000 0.427 109 I N 1.572 122.017 120.570 -0.208 0.000 2.494 109 I HA -0.045 4.144 4.170 0.032 0.000 0.289 109 I C 1.306 177.417 176.117 -0.010 0.000 1.106 109 I CA 0.160 61.395 61.300 -0.109 0.000 1.369 109 I CB 0.416 38.424 38.000 0.014 0.000 1.410 109 I HN 0.706 nan 8.210 nan 0.000 0.523 110 H N 5.761 124.790 119.070 -0.069 0.000 2.321 110 H HA -0.074 4.500 4.556 0.030 0.000 0.300 110 H C -0.320 174.839 175.328 -0.282 0.000 1.087 110 H CA 1.287 57.273 56.048 -0.102 0.000 1.319 110 H CB 0.411 30.244 29.762 0.119 0.000 1.379 110 H HN 0.541 nan 8.280 nan 0.000 0.501 111 W N -1.438 119.914 121.300 0.088 0.000 3.107 111 W HA 0.258 4.934 4.660 0.026 0.000 0.331 111 W C -1.820 174.679 176.519 -0.033 0.000 1.204 111 W CA -2.089 55.215 57.345 -0.067 0.000 1.184 111 W CB 1.283 30.496 29.460 -0.412 0.000 1.421 111 W HN -0.143 nan 8.180 nan 0.000 0.544 112 P HA -0.052 nan 4.420 nan 0.000 0.229 112 P C 0.561 177.733 177.300 -0.212 0.000 1.160 112 P CA 1.032 63.901 63.100 -0.385 0.000 0.777 112 P CB -0.001 31.064 31.700 -1.057 0.000 0.814 113 T N -1.621 112.696 114.554 -0.395 0.000 2.761 113 T HA 0.543 4.912 4.350 0.032 0.000 0.296 113 T C 0.684 174.832 174.700 -0.920 0.000 0.934 113 T CA -0.709 60.948 62.100 -0.738 0.000 1.091 113 T CB 1.134 69.430 68.868 -0.953 0.000 0.896 113 T HN 0.016 nan 8.240 nan 0.000 0.515 114 G N 2.924 111.390 108.800 -0.557 0.000 2.372 114 G HA2 0.542 4.521 3.960 0.032 0.000 0.283 114 G HA3 0.542 4.521 3.960 0.032 0.000 0.283 114 G C -0.825 174.097 174.900 0.036 0.000 1.177 114 G CA -0.624 44.127 45.100 -0.582 0.000 0.842 114 G HN 0.607 nan 8.290 nan 0.000 0.503 115 F N 0.842 120.597 119.950 -0.326 0.000 2.450 115 F HA 0.430 4.972 4.527 0.025 0.000 0.332 115 F C 0.857 176.583 175.800 -0.125 0.000 1.093 115 F CA -2.089 55.800 58.000 -0.185 0.000 1.003 115 F CB 1.746 40.595 39.000 -0.253 0.000 1.151 115 F HN 0.375 nan 8.300 nan 0.000 0.474 116 K N 5.176 125.644 120.400 0.112 0.000 2.477 116 K HA -0.051 4.288 4.320 0.032 0.000 0.275 116 K C -2.463 174.154 176.600 0.028 0.000 1.054 116 K CA -0.730 55.584 56.287 0.044 0.000 1.135 116 K CB 0.048 32.556 32.500 0.014 0.000 0.854 116 K HN 0.229 nan 8.250 nan 0.000 0.484 117 P HA 0.182 nan 4.420 nan 0.000 0.271 117 P C -0.066 177.224 177.300 -0.017 0.000 1.216 117 P CA -0.001 63.081 63.100 -0.030 0.000 0.776 117 P CB 1.221 32.918 31.700 -0.004 0.000 0.881 118 G N 1.738 110.515 108.800 -0.037 0.000 2.356 118 G HA2 -0.013 3.966 3.960 0.032 0.000 0.288 118 G HA3 -0.013 3.966 3.960 0.032 0.000 0.288 118 G C 0.196 175.085 174.900 -0.018 0.000 1.302 118 G CA -0.508 44.586 45.100 -0.011 0.000 0.887 118 G HN 0.253 nan 8.290 nan 0.000 0.521 119 K N -0.084 120.306 120.400 -0.017 0.000 2.155 119 K HA 0.046 4.385 4.320 0.032 0.000 0.203 119 K C 0.745 177.244 176.600 -0.169 0.000 1.052 119 K CA 0.665 56.918 56.287 -0.057 0.000 0.948 119 K CB 0.020 32.492 32.500 -0.047 0.000 0.728 119 K HN 0.448 nan 8.250 nan 0.000 0.448 120 E N 0.436 120.583 120.200 -0.088 0.000 2.316 120 E HA 0.002 4.371 4.350 0.032 0.000 0.275 120 E C 0.775 177.419 176.600 0.074 0.000 1.029 120 E CA -0.081 56.273 56.400 -0.076 0.000 0.871 120 E CB 0.548 30.263 29.700 0.026 0.000 1.022 120 E HN -0.061 nan 8.360 nan 0.000 0.418 121 F N 1.848 121.909 119.950 0.185 0.000 2.206 121 F HA -0.028 4.516 4.527 0.028 0.000 0.298 121 F C 1.061 176.993 175.800 0.220 0.000 1.090 121 F CA 0.662 58.773 58.000 0.186 0.000 1.323 121 F CB -0.088 38.845 39.000 -0.111 0.000 1.028 121 F HN 0.306 nan 8.300 nan 0.000 0.492 122 F N 1.658 121.888 119.950 0.467 0.000 2.449 122 F HA 0.344 4.892 4.527 0.036 0.000 0.344 122 F C -2.353 173.490 175.800 0.071 0.000 1.180 122 F CA -2.539 55.635 58.000 0.290 0.000 1.209 122 F CB 0.102 39.234 39.000 0.221 0.000 1.440 122 F HN -0.276 nan 8.300 nan 0.000 0.526 123 P HA 0.203 nan 4.420 nan 0.000 0.276 123 P C -0.672 176.608 177.300 -0.033 0.000 1.235 123 P CA 0.143 63.270 63.100 0.044 0.000 0.772 123 P CB 1.655 33.369 31.700 0.023 0.000 0.871 124 L N 2.909 124.124 121.223 -0.013 0.000 2.346 124 L HA 0.362 4.721 4.340 0.032 0.000 0.274 124 L C 0.940 177.788 176.870 -0.036 0.000 1.007 124 L CA -1.023 53.795 54.840 -0.038 0.000 0.818 124 L CB 1.681 43.730 42.059 -0.017 0.000 1.284 124 L HN 0.370 nan 8.230 nan 0.000 0.424 125 D N 0.339 120.710 120.400 -0.048 0.000 2.398 125 D HA 0.029 4.688 4.640 0.032 0.000 0.264 125 D C 0.507 176.789 176.300 -0.029 0.000 1.263 125 D CA -0.322 53.655 54.000 -0.038 0.000 1.037 125 D CB 0.608 41.382 40.800 -0.044 0.000 1.101 125 D HN 0.423 nan 8.370 nan 0.000 0.551 126 E N -1.337 118.848 120.200 -0.025 0.000 2.418 126 E HA 0.043 4.412 4.350 0.032 0.000 0.197 126 E C 0.830 177.417 176.600 -0.022 0.000 1.026 126 E CA 0.616 57.004 56.400 -0.020 0.000 0.862 126 E CB 0.022 29.712 29.700 -0.017 0.000 0.799 126 E HN 0.270 nan 8.360 nan 0.000 0.518 127 S N -0.969 114.715 115.700 -0.028 0.000 2.593 127 S HA 0.321 4.810 4.470 0.032 0.000 0.236 127 S C 1.169 175.748 174.600 -0.034 0.000 0.991 127 S CA 0.266 58.448 58.200 -0.029 0.000 0.963 127 S CB 0.909 64.090 63.200 -0.031 0.000 0.865 127 S HN 0.416 nan 8.310 nan 0.000 0.488 128 G N 2.498 111.276 108.800 -0.036 0.000 2.159 128 G HA2 -0.227 3.752 3.960 0.032 0.000 0.256 128 G HA3 -0.227 3.752 3.960 0.032 0.000 0.256 128 G C -0.232 174.633 174.900 -0.058 0.000 0.977 128 G CA -0.455 44.620 45.100 -0.041 0.000 0.652 128 G HN 0.490 nan 8.290 nan 0.000 0.531 129 N N 0.251 118.912 118.700 -0.065 0.000 2.520 129 N HA 0.335 5.094 4.740 0.032 0.000 0.273 129 N C 0.374 175.816 175.510 -0.113 0.000 1.155 129 N CA 0.048 53.046 53.050 -0.086 0.000 0.967 129 N CB 2.337 40.776 38.487 -0.081 0.000 1.092 129 N HN 0.260 nan 8.380 nan 0.000 0.457 130 V N 2.799 122.615 119.914 -0.163 0.000 2.637 130 V HA 0.039 4.178 4.120 0.032 0.000 0.296 130 V C -0.056 175.892 176.094 -0.243 0.000 1.046 130 V CA -0.377 61.760 62.300 -0.272 0.000 1.066 130 V CB 0.809 32.315 31.823 -0.529 0.000 0.968 130 V HN 0.324 nan 8.190 nan 0.000 0.483 131 V N 10.010 129.793 119.914 -0.218 0.000 2.389 131 V HA 0.294 4.434 4.120 0.032 0.000 0.264 131 V C -1.911 174.117 176.094 -0.110 0.000 1.049 131 V CA -1.324 60.893 62.300 -0.137 0.000 0.932 131 V CB 0.670 32.443 31.823 -0.083 0.000 1.011 131 V HN 0.855 nan 8.190 nan 0.000 0.475 132 P HA 0.243 nan 4.420 nan 0.000 0.273 132 P C -0.243 177.084 177.300 0.045 0.000 1.250 132 P CA -0.247 62.885 63.100 0.054 0.000 0.793 132 P CB 0.568 32.115 31.700 -0.256 0.000 1.011 133 S N -1.023 114.740 115.700 0.105 0.000 2.638 133 S HA 0.424 4.913 4.470 0.032 0.000 0.298 133 S C -0.161 174.457 174.600 0.030 0.000 1.111 133 S CA -0.668 57.564 58.200 0.052 0.000 1.027 133 S CB 0.661 63.895 63.200 0.057 0.000 1.064 133 S HN 0.461 nan 8.310 nan 0.000 0.525 134 D N 0.575 120.987 120.400 0.021 0.000 3.057 134 D HA 0.196 4.855 4.640 0.032 0.000 0.246 134 D C 0.304 176.631 176.300 0.045 0.000 1.238 134 D CA -0.420 53.589 54.000 0.015 0.000 0.949 134 D CB -0.832 39.971 40.800 0.004 0.000 1.086 134 D HN 0.585 nan 8.370 nan 0.000 0.487 135 T N -1.631 112.969 114.554 0.076 0.000 2.918 135 T HA 0.529 4.898 4.350 0.032 0.000 0.286 135 T C 0.007 174.779 174.700 0.121 0.000 1.026 135 T CA -1.145 61.020 62.100 0.109 0.000 1.031 135 T CB 2.078 71.042 68.868 0.160 0.000 1.046 135 T HN 0.330 nan 8.240 nan 0.000 0.479 136 N N 1.372 120.140 118.700 0.113 0.000 2.381 136 N HA 0.363 5.122 4.740 0.032 0.000 0.294 136 N C 0.686 176.268 175.510 0.121 0.000 1.216 136 N CA -0.993 52.117 53.050 0.100 0.000 0.803 136 N CB 1.921 40.447 38.487 0.065 0.000 1.372 136 N HN 0.525 nan 8.380 nan 0.000 0.500 137 I N 0.431 121.061 120.570 0.101 0.000 2.202 137 I HA -0.232 3.957 4.170 0.032 0.000 0.242 137 I C 2.222 178.445 176.117 0.177 0.000 1.091 137 I CA 1.079 62.460 61.300 0.135 0.000 1.368 137 I CB -0.173 37.872 38.000 0.076 0.000 1.058 137 I HN 0.425 nan 8.210 nan 0.000 0.410 138 L N 0.191 121.495 121.223 0.135 0.000 2.046 138 L HA -0.230 4.129 4.340 0.032 0.000 0.208 138 L C 2.098 179.078 176.870 0.184 0.000 1.077 138 L CA 1.242 56.182 54.840 0.166 0.000 0.747 138 L CB -0.705 41.416 42.059 0.104 0.000 0.896 138 L HN 0.256 nan 8.230 nan 0.000 0.432 139 D N -0.667 119.811 120.400 0.130 0.000 2.117 139 D HA -0.130 4.529 4.640 0.032 0.000 0.198 139 D C 2.210 178.571 176.300 0.102 0.000 0.982 139 D CA 1.474 55.537 54.000 0.104 0.000 0.828 139 D CB -0.259 40.589 40.800 0.080 0.000 0.967 139 D HN 0.214 nan 8.370 nan 0.000 0.464 140 T N 0.199 114.817 114.554 0.106 0.000 2.746 140 T HA -0.176 4.193 4.350 0.032 0.000 0.267 140 T C 1.657 176.419 174.700 0.103 0.000 1.039 140 T CA 0.761 62.889 62.100 0.047 0.000 1.142 140 T CB -0.337 68.482 68.868 -0.081 0.000 0.866 140 T HN 0.380 nan 8.240 nan 0.000 0.444 141 W N 1.813 123.109 121.300 -0.007 0.000 2.358 141 W HA -0.149 4.522 4.660 0.019 0.000 0.303 141 W C 2.542 179.074 176.519 0.022 0.000 1.208 141 W CA 1.064 58.411 57.345 0.003 0.000 1.274 141 W CB -0.317 29.159 29.460 0.027 0.000 1.138 141 W HN 0.300 nan 8.180 nan 0.000 0.515 142 A N 0.718 123.584 122.820 0.077 0.000 1.972 142 A HA -0.094 4.245 4.320 0.032 0.000 0.219 142 A C 2.061 179.589 177.584 -0.094 0.000 1.169 142 A CA 2.292 54.315 52.037 -0.024 0.000 0.635 142 A CB -1.136 17.893 19.000 0.049 0.000 0.810 142 A HN 0.315 nan 8.150 nan 0.000 0.446 143 A N -0.986 121.792 122.820 -0.070 0.000 1.968 143 A HA -0.013 4.326 4.320 0.032 0.000 0.217 143 A C 2.130 179.630 177.584 -0.141 0.000 1.169 143 A CA 1.585 53.580 52.037 -0.071 0.000 0.638 143 A CB -0.400 18.585 19.000 -0.024 0.000 0.812 143 A HN 0.429 nan 8.150 nan 0.000 0.446 144 M N -0.270 119.181 119.600 -0.249 0.000 2.175 144 M HA -0.116 4.383 4.480 0.032 0.000 0.264 144 M C 1.838 177.874 176.300 -0.440 0.000 1.063 144 M CA 1.323 56.408 55.300 -0.357 0.000 1.119 144 M CB -1.393 30.873 32.600 -0.557 0.000 1.377 144 M HN 0.523 nan 8.290 nan 0.000 0.415 145 E N 0.224 120.120 120.200 -0.506 0.000 2.085 145 E HA -0.201 4.168 4.350 0.032 0.000 0.194 145 E C 1.959 178.473 176.600 -0.144 0.000 0.994 145 E CA 1.009 57.239 56.400 -0.283 0.000 0.801 145 E CB -0.108 29.517 29.700 -0.126 0.000 0.743 145 E HN 0.547 nan 8.360 nan 0.000 0.453 146 E N 0.556 120.683 120.200 -0.122 0.000 2.118 146 E HA -0.196 4.173 4.350 0.032 0.000 0.195 146 E C 2.248 178.782 176.600 -0.111 0.000 0.992 146 E CA 0.819 57.173 56.400 -0.077 0.000 0.804 146 E CB -0.116 29.546 29.700 -0.062 0.000 0.741 146 E HN 0.308 nan 8.360 nan 0.000 0.458 147 L N 0.397 121.528 121.223 -0.153 0.000 2.083 147 L HA -0.174 4.185 4.340 0.032 0.000 0.209 147 L C 2.503 179.252 176.870 -0.201 0.000 1.083 147 L CA 0.651 55.390 54.840 -0.169 0.000 0.752 147 L CB -0.570 41.381 42.059 -0.180 0.000 0.899 147 L HN 0.009 nan 8.230 nan 0.000 0.433 148 V N -0.297 119.448 119.914 -0.282 0.000 2.307 148 V HA -0.264 3.875 4.120 0.032 0.000 0.245 148 V C 2.056 178.016 176.094 -0.224 0.000 1.045 148 V CA 1.903 63.983 62.300 -0.367 0.000 1.024 148 V CB -0.535 30.803 31.823 -0.808 0.000 0.651 148 V HN 0.386 nan 8.190 nan 0.000 0.449 149 D N -0.028 120.298 120.400 -0.124 0.000 2.265 149 D HA -0.151 4.508 4.640 0.032 0.000 0.208 149 D C 2.012 178.286 176.300 -0.043 0.000 0.977 149 D CA 1.097 55.091 54.000 -0.009 0.000 0.871 149 D CB -0.115 40.716 40.800 0.052 0.000 0.925 149 D HN 0.579 nan 8.370 nan 0.000 0.485 150 E N -1.015 119.140 120.200 -0.075 0.000 2.474 150 E HA 0.237 4.606 4.350 0.032 0.000 0.195 150 E C 1.158 177.708 176.600 -0.084 0.000 1.039 150 E CA 0.237 56.595 56.400 -0.071 0.000 0.881 150 E CB 0.587 30.242 29.700 -0.073 0.000 0.970 150 E HN 0.211 nan 8.360 nan 0.000 0.486 151 G N 1.205 109.943 108.800 -0.105 0.000 2.148 151 G HA2 -0.260 3.719 3.960 0.032 0.000 0.254 151 G HA3 -0.260 3.719 3.960 0.032 0.000 0.254 151 G C 0.849 175.689 174.900 -0.101 0.000 0.981 151 G CA 0.139 45.172 45.100 -0.111 0.000 0.670 151 G HN 0.234 nan 8.290 nan 0.000 0.528 152 L N -0.279 120.875 121.223 -0.115 0.000 2.240 152 L HA 0.290 4.649 4.340 0.032 0.000 0.211 152 L C 1.565 178.360 176.870 -0.125 0.000 1.106 152 L CA 2.079 56.846 54.840 -0.121 0.000 0.793 152 L CB -0.716 41.240 42.059 -0.171 0.000 0.927 152 L HN 0.857 nan 8.230 nan 0.000 0.446 153 V N -4.729 115.098 119.914 -0.144 0.000 2.888 153 V HA 0.401 4.540 4.120 0.032 0.000 0.309 153 V C 0.614 176.623 176.094 -0.142 0.000 1.114 153 V CA -0.996 61.225 62.300 -0.130 0.000 0.940 153 V CB 2.325 34.049 31.823 -0.165 0.000 1.021 153 V HN -0.012 nan 8.190 nan 0.000 0.426 154 K N 2.050 122.387 120.400 -0.105 0.000 2.262 154 K HA 0.633 4.972 4.320 0.032 0.000 0.200 154 K C 0.570 177.090 176.600 -0.134 0.000 1.049 154 K CA 1.232 57.441 56.287 -0.130 0.000 0.979 154 K CB 0.751 33.188 32.500 -0.105 0.000 0.773 154 K HN 1.069 nan 8.250 nan 0.000 0.474 155 A N 1.321 124.075 122.820 -0.110 0.000 2.574 155 A HA 0.586 4.925 4.320 0.032 0.000 0.297 155 A C -1.116 176.442 177.584 -0.043 0.000 1.062 155 A CA -0.934 51.065 52.037 -0.064 0.000 0.686 155 A CB 1.056 20.078 19.000 0.036 0.000 1.285 155 A HN 0.220 nan 8.150 nan 0.000 0.403 156 I N -0.737 119.818 120.570 -0.025 0.000 2.892 156 I HA 1.011 5.200 4.170 0.032 0.000 0.306 156 I C 0.201 176.447 176.117 0.215 0.000 1.078 156 I CA -0.818 60.492 61.300 0.017 0.000 1.032 156 I CB 2.296 40.153 38.000 -0.240 0.000 1.229 156 I HN 0.923 nan 8.210 nan 0.000 0.435 157 G N 3.497 112.426 108.800 0.214 0.000 2.731 157 G HA2 0.705 4.684 3.960 0.032 0.000 0.309 157 G HA3 0.705 4.684 3.960 0.032 0.000 0.309 157 G C -1.197 173.717 174.900 0.024 0.000 1.273 157 G CA -0.781 44.420 45.100 0.168 0.000 0.798 157 G HN 0.957 nan 8.290 nan 0.000 0.509 158 I N -2.786 117.636 120.570 -0.246 0.000 3.145 158 I HA 0.893 5.082 4.170 0.032 0.000 0.313 158 I C -1.045 174.856 176.117 -0.359 0.000 1.122 158 I CA -1.068 59.885 61.300 -0.577 0.000 0.987 158 I CB 2.096 39.286 38.000 -1.350 0.000 1.236 158 I HN 0.645 nan 8.210 nan 0.000 0.453 159 S N 1.991 117.515 115.700 -0.293 0.000 2.546 159 S HA 0.422 4.912 4.470 0.032 0.000 0.272 159 S C -0.343 174.270 174.600 0.022 0.000 1.140 159 S CA -0.466 57.670 58.200 -0.108 0.000 0.920 159 S CB 0.871 63.977 63.200 -0.157 0.000 1.083 159 S HN 0.923 nan 8.310 nan 0.000 0.476 160 N N 1.270 119.986 118.700 0.026 0.000 2.747 160 N HA -0.148 4.611 4.740 0.032 0.000 0.249 160 N C -1.235 174.378 175.510 0.173 0.000 1.107 160 N CA 0.863 53.938 53.050 0.042 0.000 0.707 160 N CB -1.370 36.861 38.487 -0.427 0.000 1.054 160 N HN 0.431 nan 8.380 nan 0.000 0.555 161 F N 1.735 121.638 119.950 -0.078 0.000 2.408 161 F HA 0.279 4.823 4.527 0.029 0.000 0.344 161 F C 1.359 177.135 175.800 -0.040 0.000 1.112 161 F CA -1.416 56.530 58.000 -0.090 0.000 1.096 161 F CB 0.731 39.674 39.000 -0.095 0.000 1.129 161 F HN 0.071 nan 8.300 nan 0.000 0.486 162 N N 1.807 120.524 118.700 0.029 0.000 2.381 162 N HA -0.008 4.751 4.740 0.032 0.000 0.254 162 N C 1.163 176.634 175.510 -0.064 0.000 1.264 162 N CA -0.096 52.964 53.050 0.015 0.000 0.942 162 N CB 0.001 38.454 38.487 -0.056 0.000 1.190 162 N HN 0.669 nan 8.380 nan 0.000 0.495 163 H N -0.177 118.717 119.070 -0.293 0.000 2.491 163 H HA 0.008 4.585 4.556 0.035 0.000 0.290 163 H C 1.221 176.244 175.328 -0.508 0.000 1.050 163 H CA 1.045 56.758 56.048 -0.558 0.000 1.309 163 H CB -0.208 28.958 29.762 -0.993 0.000 1.392 163 H HN 0.522 nan 8.280 nan 0.000 0.554 164 L N 0.470 121.045 121.223 -1.080 0.000 2.109 164 L HA -0.138 4.221 4.340 0.032 0.000 0.207 164 L C 2.771 179.432 176.870 -0.347 0.000 1.086 164 L CA 1.173 55.567 54.840 -0.743 0.000 0.760 164 L CB -0.316 41.391 42.059 -0.587 0.000 0.910 164 L HN 0.269 nan 8.230 nan 0.000 0.437 165 Q N -0.703 118.946 119.800 -0.251 0.000 2.172 165 Q HA -0.123 4.236 4.340 0.032 0.000 0.200 165 Q C 2.341 178.374 176.000 0.054 0.000 0.964 165 Q CA 0.994 56.721 55.803 -0.126 0.000 0.855 165 Q CB -0.064 28.509 28.738 -0.276 0.000 0.918 165 Q HN 0.320 nan 8.270 nan 0.000 0.444 166 V N 1.286 121.241 119.914 0.068 0.000 2.295 166 V HA -0.256 3.883 4.120 0.032 0.000 0.246 166 V C 2.174 178.294 176.094 0.044 0.000 1.049 166 V CA 1.876 64.231 62.300 0.092 0.000 1.024 166 V CB -0.487 31.462 31.823 0.209 0.000 0.648 166 V HN 0.386 nan 8.190 nan 0.000 0.447 167 E N -0.501 119.715 120.200 0.026 0.000 2.118 167 E HA -0.241 4.128 4.350 0.032 0.000 0.195 167 E C 2.319 178.908 176.600 -0.019 0.000 0.992 167 E CA 1.353 57.780 56.400 0.044 0.000 0.804 167 E CB -0.092 29.597 29.700 -0.019 0.000 0.741 167 E HN 0.449 nan 8.360 nan 0.000 0.458 168 M N 0.118 119.685 119.600 -0.055 0.000 2.108 168 M HA -0.200 4.299 4.480 0.032 0.000 0.261 168 M C 2.286 178.553 176.300 -0.055 0.000 1.066 168 M CA 1.274 56.545 55.300 -0.049 0.000 1.107 168 M CB -0.368 32.202 32.600 -0.051 0.000 1.356 168 M HN 0.216 nan 8.290 nan 0.000 0.406 169 I N -0.137 120.370 120.570 -0.106 0.000 2.233 169 I HA -0.285 3.904 4.170 0.032 0.000 0.243 169 I C 2.290 178.308 176.117 -0.165 0.000 1.093 169 I CA 0.730 61.892 61.300 -0.230 0.000 1.380 169 I CB -0.275 37.395 38.000 -0.551 0.000 1.067 169 I HN 0.241 nan 8.210 nan 0.000 0.413 170 L N 0.743 121.897 121.223 -0.116 0.000 2.081 170 L HA -0.254 4.105 4.340 0.032 0.000 0.212 170 L C 1.531 178.389 176.870 -0.019 0.000 1.080 170 L CA 1.489 56.297 54.840 -0.053 0.000 0.754 170 L CB -0.718 41.337 42.059 -0.007 0.000 0.893 170 L HN 0.400 nan 8.230 nan 0.000 0.433 171 N N -0.356 118.336 118.700 -0.013 0.000 2.280 171 N HA -0.000 4.759 4.740 0.032 0.000 0.192 171 N C 0.461 175.974 175.510 0.005 0.000 1.109 171 N CA 0.172 53.223 53.050 0.001 0.000 0.855 171 N CB 0.107 38.596 38.487 0.003 0.000 0.974 171 N HN 0.247 nan 8.380 nan 0.000 0.482 172 K N 3.014 123.417 120.400 0.005 0.000 2.472 172 K HA 0.025 4.364 4.320 0.032 0.000 0.280 172 K C -2.307 174.316 176.600 0.038 0.000 1.028 172 K CA -0.929 55.375 56.287 0.029 0.000 1.045 172 K CB 0.507 33.041 32.500 0.056 0.000 0.902 172 K HN -0.025 nan 8.250 nan 0.000 0.478 173 P HA 0.087 nan 4.420 nan 0.000 0.276 173 P C 0.192 177.512 177.300 0.034 0.000 1.253 173 P CA 0.298 63.415 63.100 0.028 0.000 0.766 173 P CB 0.851 32.565 31.700 0.023 0.000 0.845 174 G N 2.273 111.088 108.800 0.026 0.000 2.136 174 G HA2 -0.269 3.710 3.960 0.032 0.000 0.242 174 G HA3 -0.269 3.710 3.960 0.032 0.000 0.242 174 G C -0.040 174.881 174.900 0.036 0.000 0.989 174 G CA -0.228 44.885 45.100 0.022 0.000 0.682 174 G HN 0.599 nan 8.290 nan 0.000 0.522 175 L N 0.230 121.489 121.223 0.059 0.000 2.678 175 L HA 0.196 4.555 4.340 0.032 0.000 0.285 175 L C 1.582 178.473 176.870 0.034 0.000 1.233 175 L CA 1.096 55.997 54.840 0.101 0.000 0.920 175 L CB 0.393 42.508 42.059 0.093 0.000 1.176 175 L HN 0.203 nan 8.230 nan 0.000 0.495 176 K N 4.462 124.874 120.400 0.020 0.000 2.190 176 K HA 0.118 4.457 4.320 0.032 0.000 0.202 176 K C -0.431 175.900 176.600 -0.448 0.000 1.045 176 K CA 0.936 57.078 56.287 -0.241 0.000 0.976 176 K CB 0.148 32.473 32.500 -0.292 0.000 0.849 176 K HN 0.505 nan 8.250 nan 0.000 0.468 177 Y N 1.523 121.914 120.300 0.152 0.000 2.376 177 Y HA 0.317 4.884 4.550 0.029 0.000 0.340 177 Y C 0.081 176.190 175.900 0.349 0.000 0.965 177 Y CA -0.916 57.292 58.100 0.181 0.000 1.078 177 Y CB 1.524 40.036 38.460 0.086 0.000 1.193 177 Y HN -0.278 nan 8.280 nan 0.000 0.452 178 K N 4.439 125.043 120.400 0.340 0.000 2.237 178 K HA 0.258 4.597 4.320 0.032 0.000 0.270 178 K C -2.504 174.281 176.600 0.308 0.000 1.015 178 K CA -1.711 54.718 56.287 0.238 0.000 0.949 178 K CB 0.255 32.813 32.500 0.097 0.000 0.976 178 K HN 0.305 nan 8.250 nan 0.000 0.472 179 P HA -0.071 nan 4.420 nan 0.000 0.264 179 P C -0.432 176.918 177.300 0.083 0.000 1.193 179 P CA 0.295 63.451 63.100 0.092 0.000 0.763 179 P CB 0.904 32.440 31.700 -0.274 0.000 0.810 180 A N 3.563 126.457 122.820 0.124 0.000 1.975 180 A HA 0.162 4.501 4.320 0.032 0.000 0.215 180 A C 0.722 178.327 177.584 0.036 0.000 1.170 180 A CA 1.233 53.318 52.037 0.081 0.000 0.656 180 A CB 0.062 19.124 19.000 0.103 0.000 0.821 180 A HN 0.432 nan 8.150 nan 0.000 0.449 181 V N -0.261 119.666 119.914 0.022 0.000 2.932 181 V HA 0.298 4.437 4.120 0.032 0.000 0.307 181 V C -1.070 174.999 176.094 -0.043 0.000 1.147 181 V CA -0.906 61.393 62.300 -0.001 0.000 0.951 181 V CB 1.997 33.834 31.823 0.023 0.000 1.031 181 V HN 0.497 nan 8.190 nan 0.000 0.426 182 N N 2.544 121.222 118.700 -0.037 0.000 2.483 182 N HA 0.366 5.125 4.740 0.032 0.000 0.267 182 N C -0.857 174.647 175.510 -0.011 0.000 0.998 182 N CA -0.461 52.558 53.050 -0.052 0.000 0.918 182 N CB 1.539 40.012 38.487 -0.022 0.000 1.215 182 N HN 0.791 nan 8.380 nan 0.000 0.500 183 Q N 5.690 125.490 119.800 -0.001 0.000 2.360 183 Q HA 0.354 4.713 4.340 0.032 0.000 0.254 183 Q C -0.710 175.343 176.000 0.089 0.000 0.975 183 Q CA -0.500 55.344 55.803 0.068 0.000 0.912 183 Q CB 0.562 29.361 28.738 0.102 0.000 1.212 183 Q HN 0.659 nan 8.270 nan 0.000 0.452 184 I N -0.319 120.238 120.570 -0.022 0.000 2.892 184 I HA 0.558 4.747 4.170 0.032 0.000 0.306 184 I C -0.482 175.193 176.117 -0.736 0.000 1.078 184 I CA -1.241 59.913 61.300 -0.243 0.000 1.032 184 I CB 1.987 39.916 38.000 -0.119 0.000 1.229 184 I HN 0.463 nan 8.210 nan 0.000 0.435 185 E N 2.314 121.810 120.200 -1.172 0.000 2.376 185 E HA 0.248 4.617 4.350 0.032 0.000 0.266 185 E C -1.498 174.816 176.600 -0.477 0.000 1.009 185 E CA -0.095 55.680 56.400 -1.041 0.000 0.902 185 E CB 0.930 30.268 29.700 -0.603 0.000 0.972 185 E HN 0.721 nan 8.360 nan 0.000 0.439 186 C N 6.955 126.077 119.300 -0.297 0.000 2.871 186 C HA 0.511 4.990 4.460 0.032 0.000 0.378 186 C C -1.505 173.424 174.990 -0.102 0.000 1.052 186 C CA -0.325 58.526 59.018 -0.278 0.000 1.250 186 C CB 0.470 28.093 27.740 -0.196 0.000 1.689 186 C HN 0.991 nan 8.230 nan 0.000 0.506 187 H N 2.355 121.476 119.070 0.084 0.000 2.904 187 H HA 0.310 4.885 4.556 0.032 0.000 0.290 187 H C -2.890 172.588 175.328 0.249 0.000 1.437 187 H CA -1.025 55.126 56.048 0.170 0.000 1.147 187 H CB 0.467 30.298 29.762 0.115 0.000 1.824 187 H HN 0.113 nan 8.280 nan 0.000 0.505 188 P HA -0.129 nan 4.420 nan 0.000 0.221 188 P C 0.662 178.188 177.300 0.377 0.000 1.145 188 P CA 1.501 64.757 63.100 0.260 0.000 0.795 188 P CB -0.094 31.602 31.700 -0.007 0.000 0.775 189 Y N -1.985 118.595 120.300 0.466 0.000 2.523 189 Y HA 0.306 4.874 4.550 0.031 0.000 0.279 189 Y C 1.126 177.229 175.900 0.338 0.000 1.139 189 Y CA -0.471 57.883 58.100 0.422 0.000 1.296 189 Y CB -0.367 38.404 38.460 0.519 0.000 1.045 189 Y HN -0.118 nan 8.280 nan 0.000 0.538 190 L N 0.473 121.842 121.223 0.242 0.000 2.489 190 L HA 0.304 4.663 4.340 0.032 0.000 0.257 190 L C 0.816 177.616 176.870 -0.115 0.000 1.215 190 L CA 0.059 54.879 54.840 -0.033 0.000 0.915 190 L CB 0.399 42.303 42.059 -0.259 0.000 1.146 190 L HN 0.066 nan 8.230 nan 0.000 0.494 191 T N -1.988 112.576 114.554 0.018 0.000 3.088 191 T HA 0.028 4.397 4.350 0.032 0.000 0.259 191 T C 0.686 175.353 174.700 -0.055 0.000 1.122 191 T CA 0.342 62.451 62.100 0.016 0.000 1.095 191 T CB -0.134 68.795 68.868 0.102 0.000 0.930 191 T HN 0.557 nan 8.240 nan 0.000 0.508 192 Q N 0.389 120.155 119.800 -0.057 0.000 2.475 192 Q HA -0.246 4.113 4.340 0.032 0.000 0.280 192 Q C 0.704 176.657 176.000 -0.078 0.000 1.234 192 Q CA 0.983 56.749 55.803 -0.062 0.000 0.873 192 Q CB -1.941 26.750 28.738 -0.079 0.000 1.256 192 Q HN 0.759 nan 8.270 nan 0.000 0.475 193 E N 0.618 120.767 120.200 -0.085 0.000 2.097 193 E HA -0.206 4.163 4.350 0.032 0.000 0.196 193 E C 1.665 178.156 176.600 -0.181 0.000 1.000 193 E CA 1.572 57.905 56.400 -0.112 0.000 0.804 193 E CB 0.042 29.686 29.700 -0.093 0.000 0.740 193 E HN 0.419 nan 8.360 nan 0.000 0.454 194 K N 0.101 120.314 120.400 -0.312 0.000 2.103 194 K HA -0.109 4.230 4.320 0.032 0.000 0.204 194 K C 2.140 178.469 176.600 -0.453 0.000 1.052 194 K CA 0.578 56.475 56.287 -0.650 0.000 0.945 194 K CB -0.070 31.596 32.500 -1.389 0.000 0.722 194 K HN 0.033 nan 8.250 nan 0.000 0.443 195 L N 1.482 122.635 121.223 -0.116 0.000 2.109 195 L HA -0.044 4.315 4.340 0.032 0.000 0.207 195 L C 1.847 178.806 176.870 0.148 0.000 1.086 195 L CA 1.379 56.353 54.840 0.223 0.000 0.760 195 L CB -0.163 42.048 42.059 0.252 0.000 0.910 195 L HN 0.104 nan 8.230 nan 0.000 0.437 196 I N -0.962 119.621 120.570 0.022 0.000 2.226 196 I HA -0.279 3.910 4.170 0.032 0.000 0.245 196 I C 2.550 178.668 176.117 0.002 0.000 1.100 196 I CA 1.098 62.398 61.300 -0.000 0.000 1.374 196 I CB -0.475 37.490 38.000 -0.059 0.000 1.057 196 I HN 0.415 nan 8.210 nan 0.000 0.413 197 Q N 0.537 120.320 119.800 -0.028 0.000 2.077 197 Q HA -0.285 4.074 4.340 0.032 0.000 0.206 197 Q C 2.239 178.256 176.000 0.028 0.000 0.989 197 Q CA 2.221 58.006 55.803 -0.030 0.000 0.853 197 Q CB -0.427 28.262 28.738 -0.081 0.000 0.907 197 Q HN 0.552 nan 8.270 nan 0.000 0.418 198 Y N 0.375 120.673 120.300 -0.004 0.000 2.070 198 Y HA -0.294 4.275 4.550 0.031 0.000 0.280 198 Y C 2.629 178.566 175.900 0.063 0.000 1.148 198 Y CA 2.044 60.195 58.100 0.086 0.000 1.125 198 Y CB -0.803 37.807 38.460 0.251 0.000 0.975 198 Y HN 0.219 nan 8.280 nan 0.000 0.492 199 C N 0.699 120.071 119.300 0.121 0.000 2.413 199 C HA -0.243 4.236 4.460 0.032 0.000 0.276 199 C C 2.632 177.565 174.990 -0.096 0.000 1.248 199 C CA 1.668 60.686 59.018 0.001 0.000 1.742 199 C CB -1.252 26.540 27.740 0.088 0.000 2.017 199 C HN 0.657 nan 8.230 nan 0.000 0.481 200 Q N 0.597 120.358 119.800 -0.066 0.000 2.230 200 Q HA -0.124 4.235 4.340 0.032 0.000 0.202 200 Q C 2.287 178.229 176.000 -0.098 0.000 0.963 200 Q CA 1.698 57.457 55.803 -0.073 0.000 0.866 200 Q CB -0.248 28.455 28.738 -0.059 0.000 0.931 200 Q HN 0.848 nan 8.270 nan 0.000 0.452 201 S N -0.111 115.512 115.700 -0.128 0.000 2.555 201 S HA 0.011 4.500 4.470 0.032 0.000 0.230 201 S C 1.324 175.824 174.600 -0.168 0.000 0.978 201 S CA 0.469 58.591 58.200 -0.130 0.000 0.934 201 S CB 0.223 63.352 63.200 -0.117 0.000 0.766 201 S HN 0.057 nan 8.310 nan 0.000 0.533 202 K N 0.658 120.927 120.400 -0.219 0.000 2.387 202 K HA 0.357 4.696 4.320 0.032 0.000 0.203 202 K C 1.086 177.614 176.600 -0.121 0.000 1.030 202 K CA 0.331 56.493 56.287 -0.209 0.000 1.099 202 K CB -0.008 32.292 32.500 -0.334 0.000 0.863 202 K HN 0.471 nan 8.250 nan 0.000 0.529 203 G N 1.976 110.720 108.800 -0.094 0.000 2.198 203 G HA2 -0.259 3.720 3.960 0.032 0.000 0.257 203 G HA3 -0.259 3.720 3.960 0.032 0.000 0.257 203 G C -0.071 174.801 174.900 -0.046 0.000 1.042 203 G CA 0.055 45.121 45.100 -0.058 0.000 0.791 203 G HN 0.302 nan 8.290 nan 0.000 0.502 204 I N 0.504 121.039 120.570 -0.059 0.000 2.362 204 I HA 0.335 4.524 4.170 0.032 0.000 0.289 204 I C 0.732 176.830 176.117 -0.033 0.000 0.994 204 I CA -1.178 60.098 61.300 -0.040 0.000 1.158 204 I CB 1.871 39.844 38.000 -0.045 0.000 1.315 204 I HN -0.102 nan 8.210 nan 0.000 0.451 205 V N 7.332 127.231 119.914 -0.025 0.000 2.637 205 V HA 0.113 4.252 4.120 0.032 0.000 0.296 205 V C 0.252 176.333 176.094 -0.023 0.000 1.046 205 V CA -0.290 61.992 62.300 -0.030 0.000 1.066 205 V CB 1.374 33.176 31.823 -0.035 0.000 0.968 205 V HN 0.374 nan 8.190 nan 0.000 0.483 206 V N 4.289 124.186 119.914 -0.028 0.000 2.398 206 V HA 0.378 4.517 4.120 0.032 0.000 0.286 206 V C 0.295 176.378 176.094 -0.017 0.000 1.026 206 V CA -0.343 61.945 62.300 -0.021 0.000 0.868 206 V CB 1.855 33.659 31.823 -0.031 0.000 0.982 206 V HN 0.963 nan 8.190 nan 0.000 0.443 207 T N 4.345 118.904 114.554 0.009 0.000 2.794 207 T HA 0.616 4.985 4.350 0.032 0.000 0.280 207 T C 0.128 174.851 174.700 0.038 0.000 0.987 207 T CA -0.229 61.898 62.100 0.045 0.000 0.993 207 T CB 1.451 70.383 68.868 0.106 0.000 0.939 207 T HN 0.875 nan 8.240 nan 0.000 0.449 208 A N 3.861 126.699 122.820 0.030 0.000 2.269 208 A HA 0.621 4.960 4.320 0.032 0.000 0.302 208 A C -0.427 177.234 177.584 0.129 0.000 1.266 208 A CA -0.661 51.382 52.037 0.011 0.000 0.894 208 A CB -0.249 18.735 19.000 -0.026 0.000 1.147 208 A HN 0.809 nan 8.150 nan 0.000 0.537 209 Y N 1.070 121.431 120.300 0.102 0.000 2.488 209 Y HA 0.571 5.140 4.550 0.030 0.000 0.325 209 Y C 0.526 176.553 175.900 0.213 0.000 1.204 209 Y CA -1.500 56.690 58.100 0.151 0.000 1.229 209 Y CB 0.321 38.872 38.460 0.151 0.000 1.274 209 Y HN 0.770 nan 8.280 nan 0.000 0.493 210 S N 1.587 117.628 115.700 0.567 0.000 3.477 210 S HA -0.131 4.358 4.470 0.032 0.000 0.371 210 S C -1.888 172.903 174.600 0.318 0.000 0.965 210 S CA 0.622 59.081 58.200 0.432 0.000 1.239 210 S CB -1.343 62.183 63.200 0.544 0.000 0.918 210 S HN 0.832 nan 8.310 nan 0.000 0.498 211 P HA 0.009 nan 4.420 nan 0.000 0.226 211 P C 0.859 178.244 177.300 0.142 0.000 1.153 211 P CA 0.735 63.960 63.100 0.208 0.000 0.777 211 P CB 0.006 31.798 31.700 0.153 0.000 0.794 212 L N -1.926 119.353 121.223 0.094 0.000 2.667 212 L HA 0.394 4.753 4.340 0.032 0.000 0.232 212 L C 1.406 178.265 176.870 -0.018 0.000 1.138 212 L CA 0.478 55.337 54.840 0.033 0.000 0.921 212 L CB -0.689 41.393 42.059 0.039 0.000 1.180 212 L HN 0.063 nan 8.230 nan 0.000 0.487 213 G N -0.202 108.560 108.800 -0.063 0.000 2.157 213 G HA2 -0.331 3.648 3.960 0.032 0.000 0.248 213 G HA3 -0.331 3.648 3.960 0.032 0.000 0.248 213 G C 0.557 175.489 174.900 0.054 0.000 0.979 213 G CA 0.327 45.380 45.100 -0.078 0.000 0.650 213 G HN 0.291 nan 8.290 nan 0.000 0.529 214 S N -0.049 115.690 115.700 0.064 0.000 3.550 214 S HA -0.167 4.322 4.470 0.032 0.000 0.372 214 S C 0.167 174.730 174.600 -0.062 0.000 0.966 214 S CA 1.209 59.427 58.200 0.029 0.000 1.229 214 S CB -0.361 62.928 63.200 0.149 0.000 0.917 214 S HN 0.710 nan 8.310 nan 0.000 0.496 215 P HA -0.112 nan 4.420 nan 0.000 0.223 215 P C 0.779 177.991 177.300 -0.145 0.000 1.144 215 P CA 1.507 64.569 63.100 -0.063 0.000 0.783 215 P CB -0.172 31.503 31.700 -0.042 0.000 0.771 216 D N -0.365 119.903 120.400 -0.221 0.000 2.339 216 D HA -0.054 4.605 4.640 0.032 0.000 0.217 216 D C 0.805 176.825 176.300 -0.466 0.000 1.050 216 D CA -0.211 53.609 54.000 -0.301 0.000 0.856 216 D CB -0.826 39.787 40.800 -0.313 0.000 0.922 216 D HN 0.278 nan 8.370 nan 0.000 0.518 217 R N 1.224 121.398 120.500 -0.543 0.000 2.537 217 R HA 0.057 4.416 4.340 0.032 0.000 0.281 217 R C -1.640 174.170 176.300 -0.816 0.000 0.988 217 R CA -0.720 54.863 56.100 -0.862 0.000 1.077 217 R CB -0.266 29.439 30.300 -0.993 0.000 0.932 217 R HN -0.111 nan 8.270 nan 0.000 0.409 218 P HA -0.138 nan 4.420 nan 0.000 0.222 218 P C 0.253 177.497 177.300 -0.093 0.000 1.147 218 P CA 1.178 64.120 63.100 -0.265 0.000 0.790 218 P CB -0.132 31.561 31.700 -0.011 0.000 0.780 219 W N -1.154 120.188 121.300 0.069 0.000 3.330 219 W HA 0.678 5.358 4.660 0.033 0.000 0.348 219 W C 0.112 176.681 176.519 0.082 0.000 1.205 219 W CA -0.810 56.576 57.345 0.068 0.000 1.841 219 W CB -1.145 28.361 29.460 0.077 0.000 1.084 219 W HN -0.146 nan 8.180 nan 0.000 0.665 220 A N 2.277 125.028 122.820 -0.116 0.000 2.531 220 A HA 0.291 4.630 4.320 0.032 0.000 0.236 220 A C 0.283 177.927 177.584 0.101 0.000 1.062 220 A CA 0.059 52.106 52.037 0.017 0.000 0.760 220 A CB 0.236 19.200 19.000 -0.061 0.000 0.995 220 A HN 0.396 nan 8.150 nan 0.000 0.501 221 K N 2.720 123.211 120.400 0.152 0.000 2.207 221 K HA 0.385 4.724 4.320 0.032 0.000 0.255 221 K C -2.093 174.559 176.600 0.087 0.000 0.941 221 K CA -1.830 54.531 56.287 0.123 0.000 0.825 221 K CB 1.591 34.183 32.500 0.152 0.000 1.119 221 K HN 0.304 nan 8.250 nan 0.000 0.430 222 P HA -0.234 nan 4.420 nan 0.000 0.218 222 P C 0.722 178.035 177.300 0.021 0.000 1.148 222 P CA 1.228 64.345 63.100 0.029 0.000 0.822 222 P CB 0.245 31.957 31.700 0.019 0.000 0.784 223 E N -0.928 119.290 120.200 0.030 0.000 2.489 223 E HA -0.025 4.344 4.350 0.032 0.000 0.193 223 E C -0.194 176.399 176.600 -0.013 0.000 1.057 223 E CA 0.302 56.705 56.400 0.005 0.000 0.866 223 E CB -0.675 29.033 29.700 0.014 0.000 0.916 223 E HN 0.180 nan 8.360 nan 0.000 0.500 224 D N 3.551 123.974 120.400 0.038 0.000 2.414 224 D HA 0.163 4.822 4.640 0.032 0.000 0.242 224 D C -2.135 174.075 176.300 -0.150 0.000 1.129 224 D CA -1.445 52.572 54.000 0.028 0.000 0.885 224 D CB 0.587 41.546 40.800 0.265 0.000 1.198 224 D HN 0.046 nan 8.370 nan 0.000 0.437 225 P HA 0.035 nan 4.420 nan 0.000 0.266 225 P C -0.693 176.515 177.300 -0.153 0.000 1.195 225 P CA 0.027 62.851 63.100 -0.460 0.000 0.768 225 P CB 0.579 31.677 31.700 -1.002 0.000 0.838 226 S N 2.371 118.073 115.700 0.002 0.000 2.596 226 S HA 0.294 4.783 4.470 0.032 0.000 0.318 226 S C 1.035 175.707 174.600 0.120 0.000 1.097 226 S CA -0.667 57.581 58.200 0.079 0.000 1.080 226 S CB -0.009 63.207 63.200 0.025 0.000 0.991 226 S HN 0.316 nan 8.310 nan 0.000 0.471 227 L N 4.580 125.847 121.223 0.074 0.000 2.046 227 L HA -0.060 4.299 4.340 0.032 0.000 0.208 227 L C 2.033 178.877 176.870 -0.043 0.000 1.077 227 L CA 1.288 56.071 54.840 -0.096 0.000 0.747 227 L CB -0.270 41.641 42.059 -0.246 0.000 0.896 227 L HN 0.674 nan 8.230 nan 0.000 0.432 228 L N -0.797 120.415 121.223 -0.018 0.000 2.275 228 L HA -0.162 4.197 4.340 0.032 0.000 0.215 228 L C 1.858 178.722 176.870 -0.009 0.000 1.119 228 L CA 1.002 55.834 54.840 -0.013 0.000 0.790 228 L CB -0.135 41.920 42.059 -0.007 0.000 0.919 228 L HN 0.269 nan 8.230 nan 0.000 0.443 229 E N -1.273 118.924 120.200 -0.004 0.000 2.481 229 E HA -0.031 4.338 4.350 0.032 0.000 0.198 229 E C 0.104 176.696 176.600 -0.014 0.000 1.027 229 E CA -0.292 56.103 56.400 -0.010 0.000 0.900 229 E CB 0.348 30.041 29.700 -0.012 0.000 0.993 229 E HN 0.191 nan 8.360 nan 0.000 0.482 230 D N 1.783 122.179 120.400 -0.008 0.000 2.412 230 D HA -0.035 4.624 4.640 0.032 0.000 0.257 230 D C -1.406 174.872 176.300 -0.038 0.000 1.217 230 D CA -1.650 52.336 54.000 -0.023 0.000 0.897 230 D CB 1.234 42.033 40.800 -0.001 0.000 1.132 230 D HN -0.012 nan 8.370 nan 0.000 0.493 231 P HA -0.116 nan 4.420 nan 0.000 0.218 231 P C 1.109 178.393 177.300 -0.028 0.000 1.149 231 P CA 0.879 63.958 63.100 -0.035 0.000 0.817 231 P CB 0.377 32.053 31.700 -0.040 0.000 0.785 232 R N -0.249 120.216 120.500 -0.058 0.000 2.081 232 R HA -0.022 4.337 4.340 0.032 0.000 0.235 232 R C 2.563 178.903 176.300 0.067 0.000 1.131 232 R CA 1.240 57.331 56.100 -0.016 0.000 0.960 232 R CB -0.821 29.392 30.300 -0.144 0.000 0.856 232 R HN 0.257 nan 8.270 nan 0.000 0.436 233 I N 0.853 121.449 120.570 0.044 0.000 2.353 233 I HA -0.194 3.995 4.170 0.032 0.000 0.248 233 I C 1.985 178.126 176.117 0.040 0.000 1.119 233 I CA 1.153 62.493 61.300 0.067 0.000 1.417 233 I CB -0.276 37.742 38.000 0.031 0.000 1.078 233 I HN 0.091 nan 8.210 nan 0.000 0.421 234 K N 1.366 121.776 120.400 0.017 0.000 2.074 234 K HA -0.187 4.152 4.320 0.032 0.000 0.209 234 K C 2.275 178.888 176.600 0.021 0.000 1.048 234 K CA 1.720 58.014 56.287 0.012 0.000 0.926 234 K CB -0.308 32.191 32.500 -0.001 0.000 0.713 234 K HN 0.330 nan 8.250 nan 0.000 0.444 235 A N 1.170 124.007 122.820 0.027 0.000 1.930 235 A HA -0.115 4.224 4.320 0.032 0.000 0.217 235 A C 2.087 179.702 177.584 0.051 0.000 1.175 235 A CA 1.169 53.224 52.037 0.030 0.000 0.627 235 A CB -0.482 18.535 19.000 0.029 0.000 0.815 235 A HN 0.181 nan 8.150 nan 0.000 0.443 236 I N -0.395 120.223 120.570 0.080 0.000 2.315 236 I HA -0.243 3.946 4.170 0.032 0.000 0.248 236 I C 2.952 179.183 176.117 0.191 0.000 1.117 236 I CA 0.906 62.286 61.300 0.135 0.000 1.404 236 I CB -0.297 37.776 38.000 0.123 0.000 1.071 236 I HN 0.362 nan 8.210 nan 0.000 0.419 237 A N 0.869 123.755 122.820 0.109 0.000 1.877 237 A HA -0.181 4.158 4.320 0.032 0.000 0.216 237 A C 2.568 180.179 177.584 0.045 0.000 1.186 237 A CA 1.870 53.951 52.037 0.074 0.000 0.620 237 A CB -0.886 18.125 19.000 0.018 0.000 0.822 237 A HN 0.416 nan 8.150 nan 0.000 0.443 238 A N -0.023 122.810 122.820 0.021 0.000 1.908 238 A HA -0.230 4.109 4.320 0.032 0.000 0.218 238 A C 2.128 179.697 177.584 -0.024 0.000 1.181 238 A CA 2.217 54.249 52.037 -0.007 0.000 0.627 238 A CB -0.546 18.449 19.000 -0.009 0.000 0.818 238 A HN 0.600 nan 8.150 nan 0.000 0.445 239 K N -1.165 119.217 120.400 -0.030 0.000 2.113 239 K HA -0.217 4.122 4.320 0.032 0.000 0.208 239 K C 1.352 177.815 176.600 -0.228 0.000 1.047 239 K CA 1.734 57.944 56.287 -0.128 0.000 0.928 239 K CB -0.265 32.138 32.500 -0.161 0.000 0.716 239 K HN 0.697 nan 8.250 nan 0.000 0.446 240 H N -0.110 118.940 119.070 -0.033 0.000 2.529 240 H HA 0.059 4.634 4.556 0.032 0.000 0.277 240 H C -0.039 175.199 175.328 -0.150 0.000 1.004 240 H CA 0.055 56.066 56.048 -0.063 0.000 1.167 240 H CB -0.027 29.704 29.762 -0.051 0.000 1.445 240 H HN 0.379 nan 8.280 nan 0.000 0.554 241 N N 1.924 120.599 118.700 -0.042 0.000 2.705 241 N HA -0.166 4.593 4.740 0.032 0.000 0.255 241 N C -0.846 174.582 175.510 -0.137 0.000 1.008 241 N CA 0.456 53.463 53.050 -0.072 0.000 0.742 241 N CB -0.221 38.232 38.487 -0.058 0.000 0.906 241 N HN 0.285 nan 8.380 nan 0.000 0.541 242 K N -0.044 120.254 120.400 -0.171 0.000 2.433 242 K HA 0.404 4.743 4.320 0.032 0.000 0.252 242 K C 0.451 176.971 176.600 -0.133 0.000 1.015 242 K CA -0.431 55.702 56.287 -0.258 0.000 0.860 242 K CB 1.093 33.234 32.500 -0.598 0.000 1.359 242 K HN 0.231 nan 8.250 nan 0.000 0.452 243 T N -2.336 112.155 114.554 -0.104 0.000 2.816 243 T HA 0.134 4.503 4.350 0.032 0.000 0.282 243 T C 1.255 175.940 174.700 -0.024 0.000 0.993 243 T CA -0.206 61.867 62.100 -0.046 0.000 0.994 243 T CB 0.630 69.484 68.868 -0.024 0.000 1.025 243 T HN 0.412 nan 8.240 nan 0.000 0.529 244 T N 1.373 115.923 114.554 -0.007 0.000 2.665 244 T HA -0.110 4.259 4.350 0.032 0.000 0.268 244 T C 2.359 177.070 174.700 0.018 0.000 1.035 244 T CA 1.690 63.793 62.100 0.006 0.000 1.151 244 T CB -0.920 67.948 68.868 0.000 0.000 0.862 244 T HN 0.811 nan 8.240 nan 0.000 0.438 245 A N 1.032 123.864 122.820 0.019 0.000 1.933 245 A HA -0.168 4.171 4.320 0.032 0.000 0.218 245 A C 2.258 179.876 177.584 0.056 0.000 1.175 245 A CA 1.590 53.649 52.037 0.037 0.000 0.628 245 A CB -0.607 18.416 19.000 0.038 0.000 0.814 245 A HN 0.560 nan 8.150 nan 0.000 0.444 246 Q N -0.733 119.096 119.800 0.049 0.000 2.119 246 Q HA -0.089 4.270 4.340 0.032 0.000 0.201 246 Q C 2.114 178.230 176.000 0.194 0.000 0.972 246 Q CA 1.487 57.341 55.803 0.085 0.000 0.847 246 Q CB -0.265 28.473 28.738 -0.000 0.000 0.903 246 Q HN 0.485 nan 8.270 nan 0.000 0.433 247 V N 0.938 120.949 119.914 0.162 0.000 2.343 247 V HA -0.247 3.892 4.120 0.032 0.000 0.247 247 V C 2.088 178.259 176.094 0.128 0.000 1.051 247 V CA 1.491 63.905 62.300 0.190 0.000 1.036 247 V CB -0.364 31.517 31.823 0.096 0.000 0.654 247 V HN 0.363 nan 8.190 nan 0.000 0.451 248 L N -0.897 120.384 121.223 0.097 0.000 2.201 248 L HA -0.139 4.220 4.340 0.032 0.000 0.212 248 L C 2.182 179.141 176.870 0.149 0.000 1.105 248 L CA 1.394 56.307 54.840 0.122 0.000 0.775 248 L CB -0.355 41.751 42.059 0.078 0.000 0.913 248 L HN 0.303 nan 8.230 nan 0.000 0.440 249 I N -0.935 119.690 120.570 0.093 0.000 2.400 249 I HA -0.173 4.016 4.170 0.032 0.000 0.248 249 I C 2.636 178.735 176.117 -0.029 0.000 1.109 249 I CA 0.522 61.842 61.300 0.034 0.000 1.425 249 I CB -0.106 37.898 38.000 0.008 0.000 1.094 249 I HN 0.104 nan 8.210 nan 0.000 0.425 250 R N 0.925 121.407 120.500 -0.031 0.000 2.148 250 R HA -0.178 4.181 4.340 0.032 0.000 0.227 250 R C 2.086 178.332 176.300 -0.090 0.000 1.103 250 R CA 1.274 57.264 56.100 -0.183 0.000 0.983 250 R CB -0.710 29.365 30.300 -0.375 0.000 0.874 250 R HN 0.256 nan 8.270 nan 0.000 0.451 251 F N 2.335 122.203 119.950 -0.137 0.000 2.046 251 F HA -0.019 4.527 4.527 0.032 0.000 0.297 251 F C -1.021 174.717 175.800 -0.103 0.000 1.123 251 F CA 0.879 58.812 58.000 -0.111 0.000 1.199 251 F CB -1.112 37.852 39.000 -0.060 0.000 0.972 251 F HN 0.075 nan 8.300 nan 0.000 0.474 252 P HA -0.156 nan 4.420 nan 0.000 0.221 252 P C 1.975 179.131 177.300 -0.241 0.000 1.150 252 P CA 1.736 64.615 63.100 -0.368 0.000 0.800 252 P CB -0.366 31.206 31.700 -0.213 0.000 0.787 253 M N -0.525 118.960 119.600 -0.192 0.000 2.159 253 M HA -0.140 4.359 4.480 0.032 0.000 0.263 253 M C 2.093 178.291 176.300 -0.170 0.000 1.063 253 M CA 1.758 56.950 55.300 -0.180 0.000 1.110 253 M CB -0.761 31.697 32.600 -0.236 0.000 1.374 253 M HN -0.043 nan 8.290 nan 0.000 0.411 254 Q N -0.161 119.533 119.800 -0.176 0.000 2.482 254 Q HA -0.001 4.358 4.340 0.032 0.000 0.209 254 Q C 0.800 176.716 176.000 -0.139 0.000 0.961 254 Q CA 0.409 56.126 55.803 -0.143 0.000 0.945 254 Q CB 0.169 28.835 28.738 -0.119 0.000 1.012 254 Q HN 0.492 nan 8.270 nan 0.000 0.515 255 R N 0.197 120.585 120.500 -0.186 0.000 2.546 255 R HA 0.099 4.458 4.340 0.032 0.000 0.320 255 R C -0.081 176.133 176.300 -0.143 0.000 1.021 255 R CA -0.180 55.810 56.100 -0.183 0.000 1.088 255 R CB 0.183 30.316 30.300 -0.279 0.000 1.278 255 R HN 0.098 nan 8.270 nan 0.000 0.557 256 N N 0.968 119.595 118.700 -0.123 0.000 2.754 256 N HA -0.163 4.596 4.740 0.032 0.000 0.248 256 N C -1.139 174.315 175.510 -0.094 0.000 1.093 256 N CA 0.635 53.627 53.050 -0.095 0.000 0.699 256 N CB -1.012 37.428 38.487 -0.078 0.000 1.016 256 N HN 0.251 nan 8.380 nan 0.000 0.552 257 L N -0.753 120.403 121.223 -0.111 0.000 2.334 257 L HA 0.651 5.010 4.340 0.032 0.000 0.270 257 L C 0.723 177.552 176.870 -0.068 0.000 1.018 257 L CA -1.333 53.451 54.840 -0.095 0.000 0.811 257 L CB 1.491 43.474 42.059 -0.126 0.000 1.271 257 L HN -0.204 nan 8.230 nan 0.000 0.443 258 V N 1.654 121.548 119.914 -0.034 0.000 2.686 258 V HA 0.420 4.559 4.120 0.032 0.000 0.295 258 V C -0.099 176.016 176.094 0.035 0.000 1.057 258 V CA -0.442 61.866 62.300 0.014 0.000 1.012 258 V CB 2.069 33.917 31.823 0.042 0.000 1.006 258 V HN 0.464 nan 8.190 nan 0.000 0.477 259 V N 5.873 125.818 119.914 0.051 0.000 2.841 259 V HA 0.635 4.774 4.120 0.032 0.000 0.310 259 V C -0.622 175.517 176.094 0.074 0.000 1.090 259 V CA -0.572 61.759 62.300 0.052 0.000 0.930 259 V CB 2.074 33.900 31.823 0.005 0.000 1.014 259 V HN 0.799 nan 8.190 nan 0.000 0.425 260 I N 4.059 124.690 120.570 0.102 0.000 2.925 260 I HA 0.535 4.724 4.170 0.032 0.000 0.296 260 I C -2.637 173.556 176.117 0.128 0.000 1.413 260 I CA -1.715 59.636 61.300 0.085 0.000 0.932 260 I CB 1.354 39.395 38.000 0.068 0.000 1.873 260 I HN 0.366 nan 8.210 nan 0.000 0.619 261 P HA 0.033 nan 4.420 nan 0.000 0.268 261 P C -0.715 176.653 177.300 0.114 0.000 1.205 261 P CA 0.058 63.239 63.100 0.134 0.000 0.771 261 P CB 1.303 33.086 31.700 0.139 0.000 0.858 262 K N 2.000 122.447 120.400 0.079 0.000 2.159 262 K HA 0.477 4.816 4.320 0.032 0.000 0.266 262 K C -0.924 175.675 176.600 -0.002 0.000 0.975 262 K CA -0.391 55.912 56.287 0.028 0.000 0.865 262 K CB 1.041 33.545 32.500 0.008 0.000 1.087 262 K HN 0.491 nan 8.250 nan 0.000 0.446 263 S N 2.128 117.810 115.700 -0.030 0.000 2.550 263 S HA 0.347 4.836 4.470 0.032 0.000 0.270 263 S C -0.164 174.397 174.600 -0.065 0.000 1.145 263 S CA -0.530 57.645 58.200 -0.042 0.000 0.852 263 S CB 1.281 64.475 63.200 -0.011 0.000 1.119 263 S HN 0.418 nan 8.310 nan 0.000 0.465 264 V N 0.541 120.417 119.914 -0.063 0.000 3.528 264 V HA 0.438 4.577 4.120 0.032 0.000 0.294 264 V C 0.346 176.411 176.094 -0.047 0.000 1.404 264 V CA 0.052 62.316 62.300 -0.060 0.000 1.065 264 V CB 0.057 31.844 31.823 -0.060 0.000 0.904 264 V HN 0.708 nan 8.190 nan 0.000 0.435 265 T N 3.605 118.137 114.554 -0.037 0.000 2.747 265 T HA 0.348 4.718 4.350 0.032 0.000 0.301 265 T C -1.648 173.044 174.700 -0.014 0.000 0.952 265 T CA -0.701 61.385 62.100 -0.024 0.000 0.983 265 T CB 1.448 70.305 68.868 -0.018 0.000 0.930 265 T HN 0.192 nan 8.240 nan 0.000 0.494 266 P HA -0.217 nan 4.420 nan 0.000 0.217 266 P C 1.633 178.943 177.300 0.016 0.000 1.158 266 P CA 0.918 64.014 63.100 -0.006 0.000 0.887 266 P CB 0.272 31.968 31.700 -0.007 0.000 0.792 267 E N -0.380 119.830 120.200 0.017 0.000 2.110 267 E HA -0.189 4.180 4.350 0.032 0.000 0.193 267 E C 1.997 178.626 176.600 0.047 0.000 0.988 267 E CA 1.165 57.583 56.400 0.030 0.000 0.804 267 E CB -0.102 29.610 29.700 0.020 0.000 0.745 267 E HN 0.195 nan 8.360 nan 0.000 0.458 268 R N -0.168 120.356 120.500 0.039 0.000 2.119 268 R HA 0.065 4.424 4.340 0.032 0.000 0.222 268 R C 2.565 178.924 176.300 0.099 0.000 1.088 268 R CA 0.668 56.802 56.100 0.057 0.000 0.984 268 R CB -0.116 30.205 30.300 0.034 0.000 0.884 268 R HN 0.200 nan 8.270 nan 0.000 0.447 269 I N 0.645 121.262 120.570 0.078 0.000 2.208 269 I HA -0.305 3.884 4.170 0.032 0.000 0.245 269 I C 2.501 178.783 176.117 0.275 0.000 1.097 269 I CA 1.485 62.853 61.300 0.115 0.000 1.363 269 I CB -0.330 37.654 38.000 -0.027 0.000 1.051 269 I HN 0.209 nan 8.210 nan 0.000 0.413 270 A N 0.110 123.044 122.820 0.191 0.000 1.897 270 A HA -0.229 4.110 4.320 0.032 0.000 0.215 270 A C 2.310 180.030 177.584 0.227 0.000 1.181 270 A CA 1.614 53.781 52.037 0.217 0.000 0.620 270 A CB -0.599 18.477 19.000 0.128 0.000 0.821 270 A HN 0.504 nan 8.150 nan 0.000 0.443 271 E N 0.318 120.614 120.200 0.160 0.000 2.038 271 E HA -0.273 4.096 4.350 0.032 0.000 0.195 271 E C 1.468 178.161 176.600 0.154 0.000 1.000 271 E CA 1.642 58.119 56.400 0.127 0.000 0.803 271 E CB -0.247 29.502 29.700 0.080 0.000 0.750 271 E HN 0.519 nan 8.360 nan 0.000 0.448 272 N N -0.215 118.601 118.700 0.193 0.000 2.364 272 N HA -0.150 4.609 4.740 0.032 0.000 0.183 272 N C 1.275 176.895 175.510 0.184 0.000 1.022 272 N CA 0.735 53.899 53.050 0.190 0.000 0.883 272 N CB -0.358 38.278 38.487 0.249 0.000 0.965 272 N HN 0.242 nan 8.380 nan 0.000 0.438 273 F N 1.006 121.002 119.950 0.078 0.000 2.512 273 F HA 0.137 4.683 4.527 0.031 0.000 0.296 273 F C 0.814 176.662 175.800 0.080 0.000 1.110 273 F CA 0.418 58.396 58.000 -0.036 0.000 1.446 273 F CB 0.251 39.200 39.000 -0.085 0.000 1.092 273 F HN -0.216 nan 8.300 nan 0.000 0.554 274 K N 0.842 121.335 120.400 0.156 0.000 2.751 274 K HA 0.158 4.497 4.320 0.032 0.000 0.252 274 K C 0.357 177.005 176.600 0.079 0.000 1.277 274 K CA -0.017 56.352 56.287 0.137 0.000 1.226 274 K CB 0.025 32.608 32.500 0.138 0.000 1.658 274 K HN 0.184 nan 8.250 nan 0.000 0.303 275 V N -2.377 117.495 119.914 -0.070 0.000 3.252 275 V HA 0.222 4.361 4.120 0.032 0.000 0.320 275 V C 0.406 176.307 176.094 -0.321 0.000 1.459 275 V CA -0.222 62.025 62.300 -0.088 0.000 1.095 275 V CB -0.485 31.175 31.823 -0.271 0.000 0.997 275 V HN 0.266 nan 8.190 nan 0.000 0.469 276 F N 2.337 122.250 119.950 -0.061 0.000 2.664 276 F HA 0.348 4.894 4.527 0.031 0.000 0.303 276 F C 1.335 177.131 175.800 -0.005 0.000 1.092 276 F CA 0.063 58.007 58.000 -0.093 0.000 1.305 276 F CB 0.421 39.329 39.000 -0.152 0.000 1.054 276 F HN 0.369 nan 8.300 nan 0.000 0.565 277 D N -0.179 120.360 120.400 0.233 0.000 2.501 277 D HA 0.129 4.788 4.640 0.032 0.000 0.226 277 D C -0.094 176.382 176.300 0.293 0.000 1.198 277 D CA -0.080 54.048 54.000 0.213 0.000 0.830 277 D CB -0.517 40.389 40.800 0.176 0.000 1.014 277 D HN 0.183 nan 8.370 nan 0.000 0.496 278 F N -1.061 118.887 119.950 -0.003 0.000 2.741 278 F HA 0.728 5.274 4.527 0.032 0.000 0.311 278 F C -1.856 173.917 175.800 -0.046 0.000 1.149 278 F CA -1.497 56.500 58.000 -0.006 0.000 0.930 278 F CB 1.256 40.255 39.000 -0.001 0.000 1.312 278 F HN -0.180 nan 8.300 nan 0.000 0.450 279 E N 2.021 122.118 120.200 -0.171 0.000 2.256 279 E HA 0.594 4.963 4.350 0.032 0.000 0.268 279 E C -1.887 174.558 176.600 -0.257 0.000 0.877 279 E CA -0.726 55.482 56.400 -0.320 0.000 0.757 279 E CB 1.893 31.521 29.700 -0.120 0.000 1.183 279 E HN 0.859 nan 8.360 nan 0.000 0.418 280 L N 3.560 124.556 121.223 -0.377 0.000 2.380 280 L HA 0.254 4.613 4.340 0.032 0.000 0.273 280 L C 0.670 177.511 176.870 -0.048 0.000 1.138 280 L CA -0.323 54.373 54.840 -0.240 0.000 0.832 280 L CB 1.003 42.944 42.059 -0.197 0.000 1.124 280 L HN 0.684 nan 8.230 nan 0.000 0.454 281 S N 1.212 116.956 115.700 0.073 0.000 2.617 281 S HA 0.030 4.519 4.470 0.032 0.000 0.259 281 S C 1.280 175.897 174.600 0.028 0.000 1.301 281 S CA 0.018 58.260 58.200 0.070 0.000 0.984 281 S CB 1.437 64.703 63.200 0.111 0.000 0.954 281 S HN 0.659 nan 8.310 nan 0.000 0.572 282 S N 0.124 115.835 115.700 0.019 0.000 2.370 282 S HA -0.202 4.287 4.470 0.032 0.000 0.226 282 S C 1.996 176.598 174.600 0.002 0.000 1.033 282 S CA 1.880 60.084 58.200 0.006 0.000 1.011 282 S CB -0.863 62.338 63.200 0.003 0.000 0.852 282 S HN 0.789 nan 8.310 nan 0.000 0.457 283 Q N 1.424 121.229 119.800 0.008 0.000 2.050 283 Q HA -0.119 4.240 4.340 0.032 0.000 0.202 283 Q C 1.604 177.591 176.000 -0.022 0.000 0.980 283 Q CA 2.275 58.076 55.803 -0.004 0.000 0.840 283 Q CB -0.796 27.947 28.738 0.008 0.000 0.898 283 Q HN 0.500 nan 8.270 nan 0.000 0.424 284 D N -0.770 119.631 120.400 0.003 0.000 2.126 284 D HA -0.219 4.440 4.640 0.032 0.000 0.190 284 D C 1.764 178.006 176.300 -0.096 0.000 1.001 284 D CA 1.605 55.594 54.000 -0.018 0.000 0.841 284 D CB -0.174 40.651 40.800 0.042 0.000 0.949 284 D HN 0.289 nan 8.370 nan 0.000 0.446 285 M N 0.374 119.951 119.600 -0.039 0.000 2.065 285 M HA -0.115 4.384 4.480 0.032 0.000 0.259 285 M C 2.376 178.657 176.300 -0.031 0.000 1.069 285 M CA 1.298 56.606 55.300 0.014 0.000 1.110 285 M CB -1.532 31.108 32.600 0.067 0.000 1.328 285 M HN -0.020 nan 8.290 nan 0.000 0.405 286 T N 0.605 115.132 114.554 -0.045 0.000 2.720 286 T HA -0.139 4.230 4.350 0.032 0.000 0.268 286 T C 1.836 176.442 174.700 -0.157 0.000 1.037 286 T CA 2.053 64.115 62.100 -0.064 0.000 1.144 286 T CB -0.313 68.528 68.868 -0.045 0.000 0.864 286 T HN 0.430 nan 8.240 nan 0.000 0.444 287 T N 2.046 116.468 114.554 -0.221 0.000 2.737 287 T HA 0.092 4.461 4.350 0.032 0.000 0.265 287 T C 1.992 176.203 174.700 -0.816 0.000 1.038 287 T CA 0.789 62.649 62.100 -0.399 0.000 1.144 287 T CB -0.385 68.319 68.868 -0.273 0.000 0.866 287 T HN 0.242 nan 8.240 nan 0.000 0.434 288 L N 0.476 121.299 121.223 -0.667 0.000 2.083 288 L HA -0.020 4.339 4.340 0.032 0.000 0.209 288 L C 2.369 178.920 176.870 -0.532 0.000 1.083 288 L CA 1.029 55.370 54.840 -0.830 0.000 0.752 288 L CB -0.540 40.814 42.059 -1.175 0.000 0.899 288 L HN 0.240 nan 8.230 nan 0.000 0.433 289 L N -0.561 120.530 121.223 -0.219 0.000 2.201 289 L HA -0.147 4.212 4.340 0.032 0.000 0.212 289 L C 2.677 179.533 176.870 -0.023 0.000 1.105 289 L CA 1.208 56.071 54.840 0.037 0.000 0.775 289 L CB -0.450 41.666 42.059 0.094 0.000 0.913 289 L HN 0.373 nan 8.230 nan 0.000 0.440 290 S N -1.520 114.082 115.700 -0.162 0.000 2.555 290 S HA -0.118 4.371 4.470 0.032 0.000 0.230 290 S C 1.559 176.223 174.600 0.106 0.000 0.978 290 S CA 0.303 58.471 58.200 -0.053 0.000 0.934 290 S CB -0.389 62.761 63.200 -0.084 0.000 0.766 290 S HN 0.359 nan 8.310 nan 0.000 0.533 291 Y N 2.108 122.457 120.300 0.082 0.000 2.529 291 Y HA 0.354 4.923 4.550 0.031 0.000 0.290 291 Y C 0.967 177.003 175.900 0.226 0.000 1.177 291 Y CA -1.563 56.626 58.100 0.149 0.000 1.305 291 Y CB -1.529 37.043 38.460 0.187 0.000 1.047 291 Y HN 0.339 nan 8.280 nan 0.000 0.522 292 N N 1.546 120.434 118.700 0.313 0.000 2.359 292 N HA -0.069 4.690 4.740 0.032 0.000 0.261 292 N C 0.721 176.365 175.510 0.223 0.000 1.267 292 N CA 0.548 53.762 53.050 0.273 0.000 0.864 292 N CB 0.399 38.991 38.487 0.174 0.000 1.063 292 N HN 0.139 nan 8.380 nan 0.000 0.474 293 R N 2.191 122.841 120.500 0.250 0.000 2.572 293 R HA 0.171 4.530 4.340 0.032 0.000 0.370 293 R C -0.434 176.003 176.300 0.228 0.000 1.005 293 R CA -0.403 55.806 56.100 0.181 0.000 1.146 293 R CB -0.063 30.285 30.300 0.080 0.000 1.390 293 R HN 0.658 nan 8.270 nan 0.000 0.553 294 N N 0.619 119.454 118.700 0.226 0.000 2.714 294 N HA -0.234 4.525 4.740 0.032 0.000 0.252 294 N C -1.057 174.599 175.510 0.243 0.000 1.014 294 N CA 1.033 54.192 53.050 0.181 0.000 0.735 294 N CB -1.049 37.515 38.487 0.128 0.000 0.924 294 N HN 0.362 nan 8.380 nan 0.000 0.540 295 W N 2.183 123.563 121.300 0.133 0.000 2.291 295 W HA 0.322 5.002 4.660 0.034 0.000 0.312 295 W C 0.504 177.162 176.519 0.231 0.000 1.061 295 W CA -0.819 56.625 57.345 0.165 0.000 1.296 295 W CB 0.576 30.133 29.460 0.162 0.000 1.223 295 W HN 0.078 nan 8.180 nan 0.000 0.421 296 R N 4.155 124.414 120.500 -0.402 0.000 2.732 296 R HA 0.602 4.961 4.340 0.032 0.000 0.278 296 R C 0.233 176.182 176.300 -0.585 0.000 0.976 296 R CA -0.529 55.366 56.100 -0.341 0.000 0.963 296 R CB 1.398 31.526 30.300 -0.287 0.000 1.150 296 R HN 0.410 nan 8.270 nan 0.000 0.478 297 V N -2.494 117.285 119.914 -0.224 0.000 2.949 297 V HA 0.201 4.340 4.120 0.032 0.000 0.245 297 V C 0.427 176.792 176.094 0.452 0.000 1.086 297 V CA 0.124 62.434 62.300 0.017 0.000 1.097 297 V CB 0.139 32.061 31.823 0.165 0.000 0.762 297 V HN 0.694 nan 8.190 nan 0.000 0.470 298 C N 2.849 122.413 119.300 0.440 0.000 2.203 298 C HA 0.918 5.397 4.460 0.032 0.000 0.325 298 C C 0.584 175.815 174.990 0.402 0.000 1.156 298 C CA 0.116 59.476 59.018 0.570 0.000 1.597 298 C CB -1.137 27.067 27.740 0.774 0.000 2.148 298 C HN 0.810 nan 8.230 nan 0.000 0.472 299 A N 3.007 125.923 122.820 0.160 0.000 2.593 299 A HA 0.913 5.252 4.320 0.032 0.000 0.290 299 A C -1.715 175.809 177.584 -0.100 0.000 1.126 299 A CA -0.487 51.656 52.037 0.177 0.000 0.695 299 A CB 1.145 20.273 19.000 0.213 0.000 1.290 299 A HN 0.690 nan 8.150 nan 0.000 0.414 300 L N 1.483 122.718 121.223 0.020 0.000 2.485 300 L HA 0.399 4.758 4.340 0.032 0.000 0.260 300 L C 0.027 176.876 176.870 -0.035 0.000 0.998 300 L CA -0.373 54.417 54.840 -0.084 0.000 0.883 300 L CB 1.051 43.068 42.059 -0.069 0.000 1.196 300 L HN 0.707 nan 8.230 nan 0.000 0.443 301 L N 1.614 122.775 121.223 -0.105 0.000 2.141 301 L HA -0.072 4.287 4.340 0.032 0.000 0.209 301 L C 2.100 178.887 176.870 -0.139 0.000 1.094 301 L CA 1.764 56.532 54.840 -0.120 0.000 0.763 301 L CB -0.619 41.387 42.059 -0.088 0.000 0.908 301 L HN 0.908 nan 8.230 nan 0.000 0.437 302 S N -2.042 113.587 115.700 -0.118 0.000 2.595 302 S HA -0.145 4.344 4.470 0.032 0.000 0.235 302 S C 1.158 175.684 174.600 -0.123 0.000 0.974 302 S CA 0.945 59.079 58.200 -0.110 0.000 0.942 302 S CB -0.172 62.969 63.200 -0.097 0.000 0.766 302 S HN 0.375 nan 8.310 nan 0.000 0.536 303 D N 1.023 121.347 120.400 -0.127 0.000 2.513 303 D HA 0.133 4.792 4.640 0.032 0.000 0.222 303 D C 1.526 177.699 176.300 -0.211 0.000 1.210 303 D CA 0.640 54.588 54.000 -0.086 0.000 0.825 303 D CB 0.124 40.942 40.800 0.029 0.000 1.037 303 D HN 0.446 nan 8.370 nan 0.000 0.506 304 T N -3.133 111.154 114.554 -0.445 0.000 3.007 304 T HA -0.078 4.291 4.350 0.032 0.000 0.270 304 T C 1.825 176.399 174.700 -0.209 0.000 1.107 304 T CA 0.731 62.363 62.100 -0.780 0.000 1.118 304 T CB -0.077 68.507 68.868 -0.474 0.000 0.889 304 T HN -0.092 nan 8.240 nan 0.000 0.506 305 S N -0.177 115.465 115.700 -0.096 0.000 2.558 305 S HA 0.052 4.541 4.470 0.032 0.000 0.217 305 S C 0.693 175.316 174.600 0.039 0.000 0.975 305 S CA -0.487 57.698 58.200 -0.024 0.000 0.912 305 S CB -0.598 62.566 63.200 -0.061 0.000 0.776 305 S HN 0.621 nan 8.310 nan 0.000 0.526 306 H N 2.705 121.777 119.070 0.004 0.000 3.064 306 H HA -0.022 4.551 4.556 0.027 0.000 0.329 306 H C 1.435 176.799 175.328 0.059 0.000 1.020 306 H CA 0.978 57.050 56.048 0.039 0.000 1.402 306 H CB 0.708 30.521 29.762 0.086 0.000 1.379 306 H HN 0.365 nan 8.280 nan 0.000 0.594 307 K N 2.962 123.391 120.400 0.048 0.000 2.281 307 K HA -0.125 4.214 4.320 0.032 0.000 0.203 307 K C -0.051 176.624 176.600 0.125 0.000 1.046 307 K CA 1.808 58.136 56.287 0.069 0.000 0.938 307 K CB 0.368 32.864 32.500 -0.008 0.000 0.737 307 K HN 0.410 nan 8.250 nan 0.000 0.458 308 D N -0.251 120.285 120.400 0.227 0.000 2.479 308 D HA 0.008 4.667 4.640 0.032 0.000 0.218 308 D C -0.793 175.472 176.300 -0.058 0.000 1.177 308 D CA -0.380 53.650 54.000 0.049 0.000 0.830 308 D CB -0.055 40.749 40.800 0.007 0.000 1.014 308 D HN 0.170 nan 8.370 nan 0.000 0.503 309 Y N 3.346 123.608 120.300 -0.064 0.000 2.632 309 Y HA 0.057 4.624 4.550 0.028 0.000 0.329 309 Y C -1.275 174.419 175.900 -0.342 0.000 1.174 309 Y CA -1.000 56.967 58.100 -0.221 0.000 1.469 309 Y CB 1.084 39.451 38.460 -0.155 0.000 1.242 309 Y HN -0.082 nan 8.280 nan 0.000 0.540 310 P HA -0.042 nan 4.420 nan 0.000 0.235 310 P C 0.209 177.203 177.300 -0.511 0.000 1.177 310 P CA 0.981 63.620 63.100 -0.767 0.000 0.785 310 P CB 0.231 31.324 31.700 -1.013 0.000 0.885 311 F N -1.233 118.494 119.950 -0.372 0.000 2.641 311 F HA 0.198 4.748 4.527 0.038 0.000 0.302 311 F C 2.035 177.842 175.800 0.012 0.000 1.098 311 F CA -0.417 57.510 58.000 -0.121 0.000 1.318 311 F CB -0.948 38.000 39.000 -0.086 0.000 1.035 311 F HN -0.003 nan 8.300 nan 0.000 0.551 312 H N -0.449 118.805 119.070 0.306 0.000 2.436 312 H HA 0.064 4.637 4.556 0.030 0.000 0.294 312 H C 1.052 176.463 175.328 0.138 0.000 1.048 312 H CA 0.613 56.786 56.048 0.208 0.000 1.353 312 H CB 0.153 30.009 29.762 0.157 0.000 1.414 312 H HN 0.146 nan 8.280 nan 0.000 0.536 313 E N 0.946 121.267 120.200 0.201 0.000 2.391 313 E HA -0.044 4.325 4.350 0.032 0.000 0.255 313 E C 1.339 178.025 176.600 0.144 0.000 1.187 313 E CA -0.030 56.440 56.400 0.117 0.000 0.941 313 E CB 1.179 30.888 29.700 0.016 0.000 1.010 313 E HN 0.400 nan 8.360 nan 0.000 0.458 314 E N 0.613 120.887 120.200 0.124 0.000 2.051 314 E HA -0.156 4.213 4.350 0.032 0.000 0.192 314 E C 0.182 176.961 176.600 0.298 0.000 0.991 314 E CA 1.234 57.757 56.400 0.205 0.000 0.799 314 E CB 0.133 29.987 29.700 0.257 0.000 0.748 314 E HN 0.351 nan 8.360 nan 0.000 0.449 315 F N 0.000 120.005 119.950 0.092 0.000 2.286 315 F HA 0.000 4.548 4.527 0.035 0.000 0.279 315 F CA 0.000 58.048 58.000 0.080 0.000 1.383 315 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574