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 1ngg_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGPAVGISLG TTYSCVGVFQ HGKVEIIAND QGNRTTPSYV AFTDTERLIG DATA SEQUENCE DAAKNQVAMN PTNTVFDAKR LIGRRFDDAV VQSDMKHWPF MVVNDAGRPK DATA SEQUENCE VQVEYKGETK SFYPEEVSSM VLTKMKEIAE AYLGKTVTNA VVTVPAYFND DATA SEQUENCE SQRQATKDAG TIAGLNVLRI INEPTAAAIA YGLDKKVGAE RNVLIFDLGG DATA SEQUENCE GTFDVSILTI EDGIFEVKST AGDTHLGGED FDNRMVNHFI AEFKRKHKKD DATA SEQUENCE ISENKRAVRR LRTACERAKR TLSSSTQASI EIDSLYEGID FYTSITRARF DATA SEQUENCE EELNADLFRG TLDPVEKALR DAKLDKSQIH DIVLVGGSTR IPKIQKLLQD DATA SEQUENCE FFNGKELNKS INPDEAVAYG AAVQAAILS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 G N 1.924 110.724 108.800 -0.001 0.000 2.731 4 G HA2 0.579 4.539 3.960 0.000 0.000 0.298 4 G HA3 0.579 4.539 3.960 0.000 0.000 0.298 4 G C -3.015 171.886 174.900 0.002 0.000 1.424 4 G CA -0.893 44.207 45.100 -0.001 0.000 1.029 4 G HN 0.178 nan 8.290 nan 0.000 0.518 5 P HA 0.384 nan 4.420 nan 0.000 0.267 5 P C 0.268 177.576 177.300 0.012 0.000 1.209 5 P CA 0.074 63.179 63.100 0.008 0.000 0.763 5 P CB 1.077 32.779 31.700 0.003 0.000 0.816 6 A N 3.495 126.324 122.820 0.015 0.000 2.425 6 A HA 0.473 4.794 4.320 0.000 0.000 0.249 6 A C 0.377 177.966 177.584 0.009 0.000 1.084 6 A CA -0.282 51.760 52.037 0.008 0.000 0.781 6 A CB 0.075 19.076 19.000 0.002 0.000 1.019 6 A HN 0.476 nan 8.150 nan 0.000 0.490 7 V N -0.249 119.664 119.914 -0.000 0.000 3.096 7 V HA 0.956 5.077 4.120 0.000 0.000 0.319 7 V C 0.350 176.434 176.094 -0.016 0.000 1.103 7 V CA -0.254 62.042 62.300 -0.007 0.000 1.016 7 V CB 1.559 33.377 31.823 -0.008 0.000 1.090 7 V HN 1.319 nan 8.190 nan 0.000 0.449 8 G N 1.533 110.318 108.800 -0.024 0.000 2.478 8 G HA2 0.734 4.694 3.960 0.000 0.000 0.317 8 G HA3 0.734 4.694 3.960 0.000 0.000 0.317 8 G C -1.074 173.811 174.900 -0.026 0.000 1.259 8 G CA -0.664 44.419 45.100 -0.028 0.000 0.933 8 G HN 0.785 nan 8.290 nan 0.000 0.478 9 I N 1.794 122.350 120.570 -0.023 0.000 2.498 9 I HA 0.364 4.534 4.170 0.000 0.000 0.290 9 I C 0.079 176.184 176.117 -0.020 0.000 1.032 9 I CA -0.884 60.406 61.300 -0.018 0.000 1.073 9 I CB 2.528 40.520 38.000 -0.014 0.000 1.251 9 I HN 0.516 nan 8.210 nan 0.000 0.426 10 S N 6.661 122.355 115.700 -0.011 0.000 2.437 10 S HA 0.656 5.126 4.470 0.000 0.000 0.305 10 S C -0.903 173.698 174.600 0.001 0.000 1.109 10 S CA -0.648 57.543 58.200 -0.015 0.000 1.099 10 S CB 1.721 64.917 63.200 -0.006 0.000 1.004 10 S HN 0.479 nan 8.310 nan 0.000 0.475 11 L N 4.240 125.457 121.223 -0.010 0.000 2.313 11 L HA 0.685 5.025 4.340 0.000 0.000 0.273 11 L C 0.424 177.302 176.870 0.013 0.000 1.028 11 L CA 0.068 54.913 54.840 0.009 0.000 0.871 11 L CB 0.618 42.679 42.059 0.005 0.000 1.242 11 L HN 1.024 nan 8.230 nan 0.000 0.434 12 G N 1.607 110.436 108.800 0.049 0.000 2.462 12 G HA2 0.372 4.332 3.960 0.000 0.000 0.319 12 G HA3 0.372 4.332 3.960 0.000 0.000 0.319 12 G C 0.598 175.549 174.900 0.085 0.000 1.171 12 G CA -0.079 45.059 45.100 0.065 0.000 0.920 12 G HN 0.541 nan 8.290 nan 0.000 0.499 13 T N -0.285 114.327 114.554 0.097 0.000 2.803 13 T HA -0.162 4.188 4.350 0.000 0.000 0.269 13 T C 2.439 177.208 174.700 0.115 0.000 1.052 13 T CA 2.315 64.486 62.100 0.118 0.000 1.136 13 T CB -0.151 68.794 68.868 0.129 0.000 0.864 13 T HN 0.756 nan 8.240 nan 0.000 0.467 14 T N -2.589 112.036 114.554 0.118 0.000 2.964 14 T HA 0.304 4.654 4.350 0.000 0.000 0.249 14 T C 0.035 174.644 174.700 -0.151 0.000 1.000 14 T CA -0.391 61.739 62.100 0.050 0.000 0.992 14 T CB 0.196 69.121 68.868 0.096 0.000 1.087 14 T HN 0.283 nan 8.240 nan 0.000 0.489 15 Y N 0.484 120.838 120.300 0.089 0.000 2.588 15 Y HA 0.720 5.270 4.550 0.000 0.000 0.343 15 Y C -0.269 175.655 175.900 0.041 0.000 1.065 15 Y CA -1.038 57.099 58.100 0.061 0.000 1.038 15 Y CB 2.597 41.079 38.460 0.037 0.000 1.297 15 Y HN 0.026 nan 8.280 nan 0.000 0.467 16 S N 0.423 116.246 115.700 0.204 0.000 2.599 16 S HA 0.738 5.208 4.470 0.000 0.000 0.287 16 S C -1.639 173.016 174.600 0.091 0.000 1.105 16 S CA -0.662 57.602 58.200 0.107 0.000 0.899 16 S CB 2.044 65.281 63.200 0.061 0.000 1.100 16 S HN 0.739 nan 8.310 nan 0.000 0.482 17 C N 1.803 121.131 119.300 0.046 0.000 2.985 17 C HA 0.851 5.312 4.460 0.000 0.000 0.314 17 C C -1.193 173.796 174.990 -0.001 0.000 1.215 17 C CA -0.278 58.753 59.018 0.022 0.000 1.414 17 C CB 0.840 28.591 27.740 0.018 0.000 1.842 17 C HN 0.759 nan 8.230 nan 0.000 0.477 18 V N 4.751 124.652 119.914 -0.021 0.000 2.638 18 V HA 0.964 5.084 4.120 0.000 0.000 0.306 18 V C 0.081 176.133 176.094 -0.069 0.000 1.052 18 V CA 0.863 63.141 62.300 -0.037 0.000 0.885 18 V CB 1.657 33.461 31.823 -0.032 0.000 0.999 18 V HN 1.368 nan 8.190 nan 0.000 0.424 19 G N 3.558 112.315 108.800 -0.070 0.000 2.642 19 G HA2 0.722 4.682 3.960 0.000 0.000 0.293 19 G HA3 0.722 4.682 3.960 0.000 0.000 0.293 19 G C -1.823 173.024 174.900 -0.088 0.000 1.341 19 G CA -0.517 44.518 45.100 -0.107 0.000 0.916 19 G HN 1.194 nan 8.290 nan 0.000 0.474 20 V N 0.521 120.374 119.914 -0.102 0.000 2.888 20 V HA 0.730 4.850 4.120 0.000 0.000 0.309 20 V C -1.726 174.352 176.094 -0.027 0.000 1.114 20 V CA -1.067 61.208 62.300 -0.042 0.000 0.940 20 V CB 1.872 33.679 31.823 -0.026 0.000 1.021 20 V HN 0.777 nan 8.190 nan 0.000 0.426 21 F N 5.939 125.813 119.950 -0.126 0.000 2.391 21 F HA 0.680 5.207 4.527 -0.000 0.000 0.359 21 F C -0.032 175.708 175.800 -0.100 0.000 1.122 21 F CA 0.217 58.141 58.000 -0.126 0.000 1.120 21 F CB 0.846 39.779 39.000 -0.112 0.000 1.142 21 F HN 0.570 nan 8.300 nan 0.000 0.483 22 Q N 4.798 124.204 119.800 -0.657 0.000 2.315 22 Q HA 0.235 4.575 4.340 0.000 0.000 0.273 22 Q C -0.918 174.715 176.000 -0.612 0.000 1.053 22 Q CA -1.075 54.377 55.803 -0.585 0.000 0.817 22 Q CB 2.049 30.580 28.738 -0.345 0.000 1.326 22 Q HN 0.868 nan 8.270 nan 0.000 0.423 23 H N 0.929 119.739 119.070 -0.433 0.000 2.626 23 H HA -0.264 4.293 4.556 0.001 0.000 0.317 23 H C 1.083 176.189 175.328 -0.370 0.000 1.140 23 H CA 0.671 56.541 56.048 -0.296 0.000 1.134 23 H CB -1.135 28.523 29.762 -0.173 0.000 1.486 23 H HN 1.164 nan 8.280 nan 0.000 0.417 24 G N -0.419 108.056 108.800 -0.542 0.000 2.257 24 G HA2 -0.390 3.571 3.960 0.000 0.000 0.267 24 G HA3 -0.390 3.571 3.960 0.000 0.000 0.267 24 G C 0.297 175.055 174.900 -0.237 0.000 0.984 24 G CA 1.013 45.953 45.100 -0.266 0.000 0.626 24 G HN 0.551 nan 8.290 nan 0.000 0.540 25 K N -0.198 119.952 120.400 -0.417 0.000 2.203 25 K HA 0.658 4.978 4.320 0.000 0.000 0.251 25 K C -0.408 176.029 176.600 -0.271 0.000 0.944 25 K CA -0.913 55.257 56.287 -0.195 0.000 0.829 25 K CB 2.981 35.419 32.500 -0.104 0.000 1.125 25 K HN 0.001 nan 8.250 nan 0.000 0.430 26 V N 3.072 122.863 119.914 -0.206 0.000 2.364 26 V HA 0.130 4.250 4.120 0.000 0.000 0.272 26 V C -0.315 175.601 176.094 -0.297 0.000 1.036 26 V CA -0.544 61.558 62.300 -0.329 0.000 0.880 26 V CB 0.936 32.254 31.823 -0.842 0.000 0.991 26 V HN 0.702 nan 8.190 nan 0.000 0.460 27 E N 5.204 125.273 120.200 -0.218 0.000 2.175 27 E HA 0.445 4.796 4.350 0.000 0.000 0.278 27 E C -0.957 175.513 176.600 -0.218 0.000 0.969 27 E CA -0.787 55.498 56.400 -0.192 0.000 0.796 27 E CB 2.032 31.622 29.700 -0.183 0.000 1.104 27 E HN 0.379 nan 8.360 nan 0.000 0.395 28 I N 4.286 124.751 120.570 -0.174 0.000 2.312 28 I HA 0.214 4.384 4.170 0.000 0.000 0.291 28 I C 0.299 176.285 176.117 -0.218 0.000 1.031 28 I CA -0.514 60.698 61.300 -0.147 0.000 1.293 28 I CB 0.303 38.266 38.000 -0.061 0.000 1.403 28 I HN 0.458 nan 8.210 nan 0.000 0.484 29 I N 5.553 125.966 120.570 -0.262 0.000 2.471 29 I HA 0.264 4.435 4.170 0.000 0.000 0.286 29 I C 0.838 176.851 176.117 -0.174 0.000 1.079 29 I CA -0.161 60.934 61.300 -0.342 0.000 1.398 29 I CB 0.884 38.686 38.000 -0.330 0.000 1.403 29 I HN 0.614 nan 8.210 nan 0.000 0.530 30 A N 5.655 128.390 122.820 -0.142 0.000 2.310 30 A HA 0.463 4.783 4.320 0.000 0.000 0.299 30 A C 0.044 177.617 177.584 -0.019 0.000 1.147 30 A CA -0.726 51.278 52.037 -0.056 0.000 0.818 30 A CB 0.430 19.410 19.000 -0.032 0.000 1.096 30 A HN 0.837 nan 8.150 nan 0.000 0.495 31 N N 0.975 119.671 118.700 -0.005 0.000 2.328 31 N HA 0.030 4.770 4.740 0.000 0.000 0.277 31 N C 0.327 175.846 175.510 0.015 0.000 1.286 31 N CA 0.210 53.264 53.050 0.008 0.000 0.949 31 N CB 0.059 38.552 38.487 0.009 0.000 1.136 31 N HN 0.586 nan 8.380 nan 0.000 0.550 32 D N -0.910 119.498 120.400 0.014 0.000 2.133 32 D HA -0.196 4.444 4.640 0.000 0.000 0.195 32 D C 0.980 177.286 176.300 0.011 0.000 0.997 32 D CA 1.543 55.551 54.000 0.014 0.000 0.840 32 D CB -0.176 40.629 40.800 0.008 0.000 0.947 32 D HN 0.521 nan 8.370 nan 0.000 0.452 33 Q N -0.449 119.356 119.800 0.007 0.000 2.444 33 Q HA 0.230 4.570 4.340 0.000 0.000 0.206 33 Q C 1.345 177.348 176.000 0.005 0.000 0.948 33 Q CA 0.667 56.473 55.803 0.005 0.000 0.946 33 Q CB 0.268 29.007 28.738 0.003 0.000 1.027 33 Q HN 0.440 nan 8.270 nan 0.000 0.513 34 G N 0.156 108.960 108.800 0.008 0.000 2.143 34 G HA2 -0.257 3.703 3.960 0.000 0.000 0.249 34 G HA3 -0.257 3.703 3.960 0.000 0.000 0.249 34 G C -0.310 174.589 174.900 -0.002 0.000 0.981 34 G CA -0.035 45.068 45.100 0.005 0.000 0.665 34 G HN 0.313 nan 8.290 nan 0.000 0.528 35 N N -0.379 118.320 118.700 -0.001 0.000 2.518 35 N HA 0.553 5.293 4.740 0.000 0.000 0.283 35 N C 1.244 176.746 175.510 -0.012 0.000 1.119 35 N CA -0.540 52.506 53.050 -0.005 0.000 0.983 35 N CB 0.767 39.261 38.487 0.011 0.000 1.139 35 N HN 0.289 nan 8.380 nan 0.000 0.465 36 R N -0.540 119.944 120.500 -0.027 0.000 2.299 36 R HA 0.071 4.411 4.340 0.000 0.000 0.197 36 R C 0.065 176.351 176.300 -0.024 0.000 0.971 36 R CA 0.539 56.619 56.100 -0.034 0.000 1.030 36 R CB 0.016 30.292 30.300 -0.040 0.000 0.932 36 R HN 0.682 nan 8.270 nan 0.000 0.477 37 T N -2.583 111.965 114.554 -0.010 0.000 2.900 37 T HA 0.442 4.792 4.350 0.000 0.000 0.295 37 T C -0.335 174.447 174.700 0.137 0.000 1.044 37 T CA -0.792 61.331 62.100 0.038 0.000 0.995 37 T CB 2.670 71.509 68.868 -0.048 0.000 1.072 37 T HN -0.260 nan 8.240 nan 0.000 0.473 38 T N 3.862 118.529 114.554 0.187 0.000 2.824 38 T HA 0.582 4.933 4.350 0.000 0.000 0.282 38 T C -2.747 172.052 174.700 0.165 0.000 0.993 38 T CA -1.290 60.904 62.100 0.157 0.000 0.967 38 T CB 1.565 70.473 68.868 0.066 0.000 0.960 38 T HN 0.417 nan 8.240 nan 0.000 0.441 39 P HA 0.154 nan 4.420 nan 0.000 0.269 39 P C -0.262 177.031 177.300 -0.013 0.000 1.209 39 P CA -0.210 62.731 63.100 -0.264 0.000 0.776 39 P CB 0.368 31.816 31.700 -0.421 0.000 0.876 40 S N 1.592 117.327 115.700 0.059 0.000 3.697 40 S HA 0.208 4.678 4.470 0.000 0.000 0.207 40 S C -0.498 174.175 174.600 0.122 0.000 1.459 40 S CA 0.042 58.288 58.200 0.077 0.000 1.122 40 S CB -1.162 62.063 63.200 0.041 0.000 1.311 40 S HN 0.307 nan 8.310 nan 0.000 0.487 41 Y N 0.339 120.572 120.300 -0.111 0.000 2.409 41 Y HA 0.592 5.143 4.550 0.000 0.000 0.339 41 Y C 0.034 175.838 175.900 -0.160 0.000 1.033 41 Y CA -1.270 56.774 58.100 -0.094 0.000 1.094 41 Y CB 1.381 39.792 38.460 -0.081 0.000 1.210 41 Y HN -0.013 nan 8.280 nan 0.000 0.456 42 V N 2.516 122.352 119.914 -0.129 0.000 2.638 42 V HA 0.890 5.010 4.120 0.000 0.000 0.306 42 V C -0.631 175.225 176.094 -0.396 0.000 1.052 42 V CA -0.973 61.130 62.300 -0.329 0.000 0.885 42 V CB 1.514 33.076 31.823 -0.435 0.000 0.999 42 V HN 0.857 nan 8.190 nan 0.000 0.424 43 A N 4.110 126.627 122.820 -0.506 0.000 2.435 43 A HA 0.971 5.292 4.320 0.000 0.000 0.304 43 A C -1.470 175.758 177.584 -0.594 0.000 1.064 43 A CA -0.407 51.412 52.037 -0.363 0.000 0.727 43 A CB 1.328 20.268 19.000 -0.100 0.000 1.284 43 A HN 0.620 nan 8.150 nan 0.000 0.415 44 F N 1.077 121.030 119.950 0.004 0.000 2.493 44 F HA 0.622 5.149 4.527 -0.001 0.000 0.329 44 F C 0.948 176.857 175.800 0.182 0.000 1.126 44 F CA -0.086 57.965 58.000 0.084 0.000 0.937 44 F CB 2.656 41.696 39.000 0.066 0.000 1.146 44 F HN 0.755 nan 8.300 nan 0.000 0.442 45 T N -2.562 112.232 114.554 0.401 0.000 2.718 45 T HA 0.327 4.677 4.350 0.000 0.000 0.267 45 T C 0.556 175.372 174.700 0.194 0.000 0.957 45 T CA -0.649 61.599 62.100 0.246 0.000 1.025 45 T CB 1.255 70.212 68.868 0.149 0.000 1.355 45 T HN 0.324 nan 8.240 nan 0.000 0.572 46 D N 0.974 121.425 120.400 0.086 0.000 2.117 46 D HA -0.022 4.618 4.640 0.000 0.000 0.198 46 D C 2.145 178.412 176.300 -0.054 0.000 0.982 46 D CA 2.197 56.197 54.000 0.000 0.000 0.828 46 D CB -0.420 40.383 40.800 0.005 0.000 0.967 46 D HN 0.820 nan 8.370 nan 0.000 0.464 47 T N -2.319 112.241 114.554 0.010 0.000 2.990 47 T HA 0.096 4.446 4.350 0.000 0.000 0.249 47 T C 0.764 175.516 174.700 0.086 0.000 1.039 47 T CA -0.220 61.884 62.100 0.007 0.000 1.036 47 T CB 0.705 69.585 68.868 0.021 0.000 0.994 47 T HN 0.292 nan 8.240 nan 0.000 0.489 48 E N 0.449 120.768 120.200 0.197 0.000 2.449 48 E HA 0.474 4.825 4.350 0.000 0.000 0.278 48 E C -1.436 175.378 176.600 0.357 0.000 0.992 48 E CA -1.260 55.307 56.400 0.278 0.000 0.807 48 E CB 1.793 31.567 29.700 0.123 0.000 1.350 48 E HN 0.089 nan 8.360 nan 0.000 0.462 49 R N 1.520 122.111 120.500 0.153 0.000 2.275 49 R HA 0.329 4.669 4.340 0.000 0.000 0.326 49 R C -1.295 174.893 176.300 -0.188 0.000 0.973 49 R CA -0.658 55.347 56.100 -0.158 0.000 0.854 49 R CB 0.531 30.695 30.300 -0.225 0.000 1.156 49 R HN 0.320 nan 8.270 nan 0.000 0.487 50 L N 6.295 127.374 121.223 -0.239 0.000 2.289 50 L HA 0.493 4.833 4.340 0.000 0.000 0.285 50 L C -0.192 176.547 176.870 -0.219 0.000 1.049 50 L CA -0.433 54.306 54.840 -0.169 0.000 0.804 50 L CB 1.423 43.421 42.059 -0.101 0.000 1.195 50 L HN 0.595 nan 8.230 nan 0.000 0.428 51 I N 2.257 122.738 120.570 -0.150 0.000 2.509 51 I HA 0.692 4.862 4.170 0.000 0.000 0.293 51 I C 0.822 176.896 176.117 -0.072 0.000 1.020 51 I CA -0.425 60.795 61.300 -0.134 0.000 1.088 51 I CB 1.762 39.680 38.000 -0.135 0.000 1.267 51 I HN 0.726 nan 8.210 nan 0.000 0.430 52 G N 4.716 113.490 108.800 -0.044 0.000 2.514 52 G HA2 -0.263 3.698 3.960 0.000 0.000 0.265 52 G HA3 -0.263 3.698 3.960 0.000 0.000 0.265 52 G C 0.487 175.355 174.900 -0.054 0.000 1.150 52 G CA 0.360 45.442 45.100 -0.029 0.000 0.959 52 G HN 0.598 nan 8.290 nan 0.000 0.556 53 D N 0.925 121.297 120.400 -0.047 0.000 2.149 53 D HA -0.007 4.633 4.640 0.000 0.000 0.198 53 D C 2.782 179.046 176.300 -0.060 0.000 0.990 53 D CA 2.076 56.041 54.000 -0.059 0.000 0.839 53 D CB -0.562 40.222 40.800 -0.026 0.000 0.948 53 D HN 0.769 nan 8.370 nan 0.000 0.460 54 A N 1.048 123.841 122.820 -0.044 0.000 1.930 54 A HA -0.010 4.311 4.320 0.000 0.000 0.217 54 A C 2.314 179.875 177.584 -0.038 0.000 1.175 54 A CA 1.921 53.937 52.037 -0.036 0.000 0.627 54 A CB -0.415 18.566 19.000 -0.032 0.000 0.815 54 A HN 0.246 nan 8.150 nan 0.000 0.443 55 A N -0.176 122.618 122.820 -0.043 0.000 1.854 55 A HA -0.097 4.223 4.320 0.000 0.000 0.214 55 A C 2.121 179.707 177.584 0.003 0.000 1.192 55 A CA 1.827 53.856 52.037 -0.013 0.000 0.611 55 A CB -0.448 18.555 19.000 0.005 0.000 0.832 55 A HN 0.496 nan 8.150 nan 0.000 0.442 56 K N -0.249 120.080 120.400 -0.120 0.000 2.147 56 K HA -0.131 4.189 4.320 0.000 0.000 0.205 56 K C 1.136 177.641 176.600 -0.160 0.000 1.049 56 K CA 1.386 57.480 56.287 -0.321 0.000 0.936 56 K CB -0.150 31.947 32.500 -0.672 0.000 0.722 56 K HN 0.373 nan 8.250 nan 0.000 0.446 57 N N 1.128 119.770 118.700 -0.098 0.000 2.573 57 N HA -0.122 4.619 4.740 0.000 0.000 0.187 57 N C 0.588 176.089 175.510 -0.016 0.000 1.107 57 N CA 0.867 53.886 53.050 -0.052 0.000 0.918 57 N CB 0.346 38.810 38.487 -0.039 0.000 0.966 57 N HN 0.472 nan 8.380 nan 0.000 0.448 58 Q N -1.567 118.234 119.800 0.003 0.000 2.118 58 Q HA 0.238 4.578 4.340 0.000 0.000 0.219 58 Q C 1.102 177.140 176.000 0.063 0.000 0.794 58 Q CA -0.114 55.708 55.803 0.031 0.000 1.035 58 Q CB -0.306 28.451 28.738 0.032 0.000 1.177 58 Q HN -0.088 nan 8.270 nan 0.000 0.478 59 V N 0.587 120.546 119.914 0.075 0.000 2.469 59 V HA -0.244 3.876 4.120 0.000 0.000 0.251 59 V C 2.065 178.235 176.094 0.126 0.000 1.064 59 V CA 2.304 64.686 62.300 0.138 0.000 1.066 59 V CB -0.538 31.387 31.823 0.170 0.000 0.667 59 V HN 0.591 nan 8.190 nan 0.000 0.461 60 A N -0.921 121.951 122.820 0.087 0.000 1.972 60 A HA -0.173 4.147 4.320 0.000 0.000 0.219 60 A C 2.177 179.809 177.584 0.081 0.000 1.169 60 A CA 2.172 54.257 52.037 0.080 0.000 0.635 60 A CB -0.407 18.627 19.000 0.056 0.000 0.810 60 A HN 0.586 nan 8.150 nan 0.000 0.446 61 M N -1.684 117.962 119.600 0.076 0.000 2.334 61 M HA 0.040 4.520 4.480 0.000 0.000 0.266 61 M C 0.690 177.043 176.300 0.089 0.000 1.082 61 M CA 0.753 56.097 55.300 0.073 0.000 1.141 61 M CB 0.160 32.796 32.600 0.061 0.000 1.380 61 M HN 0.327 nan 8.290 nan 0.000 0.440 62 N N 0.127 118.893 118.700 0.109 0.000 2.696 62 N HA 0.178 4.918 4.740 0.000 0.000 0.308 62 N C -2.040 173.569 175.510 0.165 0.000 1.915 62 N CA -1.885 51.241 53.050 0.128 0.000 0.906 62 N CB 0.444 39.005 38.487 0.123 0.000 1.284 62 N HN -0.037 nan 8.380 nan 0.000 0.488 63 P HA -0.188 nan 4.420 nan 0.000 0.216 63 P C 1.049 178.493 177.300 0.241 0.000 1.157 63 P CA 1.768 65.002 63.100 0.223 0.000 0.880 63 P CB -0.108 31.704 31.700 0.187 0.000 0.791 64 T N -3.459 111.209 114.554 0.191 0.000 2.962 64 T HA -0.011 4.339 4.350 0.000 0.000 0.270 64 T C 1.399 176.220 174.700 0.202 0.000 1.088 64 T CA 0.899 63.114 62.100 0.191 0.000 1.127 64 T CB -0.692 68.260 68.868 0.139 0.000 0.883 64 T HN 0.087 nan 8.240 nan 0.000 0.493 65 N N 0.961 119.775 118.700 0.191 0.000 2.204 65 N HA 0.125 4.865 4.740 0.000 0.000 0.219 65 N C -0.610 175.016 175.510 0.194 0.000 1.151 65 N CA 0.065 53.240 53.050 0.209 0.000 0.867 65 N CB 1.047 39.670 38.487 0.227 0.000 1.043 65 N HN 0.340 nan 8.380 nan 0.000 0.516 66 T N 1.248 115.899 114.554 0.161 0.000 2.788 66 T HA 0.383 4.733 4.350 0.000 0.000 0.296 66 T C 0.244 174.928 174.700 -0.027 0.000 1.009 66 T CA -0.364 61.807 62.100 0.120 0.000 0.949 66 T CB 2.040 71.055 68.868 0.244 0.000 0.946 66 T HN -0.260 nan 8.240 nan 0.000 0.453 67 V N 5.511 125.246 119.914 -0.298 0.000 2.532 67 V HA 0.806 4.926 4.120 0.000 0.000 0.295 67 V C -0.313 175.395 176.094 -0.642 0.000 1.041 67 V CA -0.704 61.089 62.300 -0.844 0.000 0.926 67 V CB 0.641 31.969 31.823 -0.825 0.000 0.992 67 V HN 0.877 nan 8.190 nan 0.000 0.457 68 F N -0.287 119.230 119.950 -0.721 0.000 2.923 68 F HA 0.685 5.212 4.527 0.000 0.000 0.323 68 F C 0.017 175.598 175.800 -0.365 0.000 1.189 68 F CA -1.395 56.219 58.000 -0.643 0.000 0.930 68 F CB 0.611 39.023 39.000 -0.980 0.000 1.414 68 F HN 0.405 nan 8.300 nan 0.000 0.496 69 D N -0.311 120.171 120.400 0.136 0.000 2.882 69 D HA -0.204 4.436 4.640 0.000 0.000 0.229 69 D C 1.333 177.618 176.300 -0.024 0.000 1.167 69 D CA 1.085 55.186 54.000 0.169 0.000 0.759 69 D CB -1.220 39.874 40.800 0.489 0.000 1.088 69 D HN 0.931 nan 8.370 nan 0.000 0.425 70 A N -0.011 122.737 122.820 -0.120 0.000 2.019 70 A HA -0.216 4.104 4.320 0.000 0.000 0.219 70 A C 2.058 179.650 177.584 0.013 0.000 1.164 70 A CA 1.940 53.906 52.037 -0.118 0.000 0.644 70 A CB -0.248 18.671 19.000 -0.134 0.000 0.805 70 A HN 0.335 nan 8.150 nan 0.000 0.449 71 K N -0.259 120.190 120.400 0.082 0.000 2.211 71 K HA -0.078 4.242 4.320 0.000 0.000 0.203 71 K C 1.920 178.651 176.600 0.218 0.000 1.050 71 K CA 1.006 57.397 56.287 0.174 0.000 0.945 71 K CB -0.102 32.514 32.500 0.193 0.000 0.732 71 K HN 0.474 nan 8.250 nan 0.000 0.451 72 R N -0.213 120.418 120.500 0.218 0.000 2.276 72 R HA 0.019 4.359 4.340 0.000 0.000 0.203 72 R C 1.445 177.881 176.300 0.227 0.000 1.017 72 R CA 0.235 56.498 56.100 0.272 0.000 1.010 72 R CB 0.190 30.750 30.300 0.433 0.000 0.900 72 R HN 0.140 nan 8.270 nan 0.000 0.469 73 L N 0.367 121.677 121.223 0.146 0.000 2.362 73 L HA 0.197 4.537 4.340 0.000 0.000 0.204 73 L C 1.190 178.090 176.870 0.049 0.000 1.060 73 L CA 0.173 55.078 54.840 0.109 0.000 0.827 73 L CB -0.537 41.554 42.059 0.052 0.000 1.027 73 L HN 0.099 nan 8.230 nan 0.000 0.474 74 I N 1.132 121.718 120.570 0.027 0.000 3.089 74 I HA -0.062 4.108 4.170 0.000 0.000 0.321 74 I C 1.421 177.488 176.117 -0.082 0.000 1.222 74 I CA 1.432 62.730 61.300 -0.005 0.000 1.452 74 I CB 0.310 38.327 38.000 0.028 0.000 1.321 74 I HN 0.620 nan 8.210 nan 0.000 0.539 75 G N 5.696 114.460 108.800 -0.060 0.000 2.168 75 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 75 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 75 G C 0.468 175.324 174.900 -0.073 0.000 0.977 75 G CA 0.419 45.465 45.100 -0.090 0.000 0.659 75 G HN 0.670 nan 8.290 nan 0.000 0.533 76 R N -0.862 119.618 120.500 -0.032 0.000 2.810 76 R HA 0.802 5.142 4.340 0.000 0.000 0.245 76 R C 0.606 176.932 176.300 0.044 0.000 1.168 76 R CA -0.901 55.197 56.100 -0.002 0.000 1.096 76 R CB 0.938 31.244 30.300 0.011 0.000 1.259 76 R HN 0.211 nan 8.270 nan 0.000 0.518 77 R N -0.268 120.266 120.500 0.057 0.000 2.856 77 R HA 0.238 4.578 4.340 0.000 0.000 0.258 77 R C 0.642 177.027 176.300 0.142 0.000 1.066 77 R CA -0.597 55.566 56.100 0.105 0.000 1.045 77 R CB 0.672 31.023 30.300 0.086 0.000 1.178 77 R HN 0.458 nan 8.270 nan 0.000 0.499 78 F N 1.939 121.923 119.950 0.057 0.000 2.146 78 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 78 F C 1.745 177.574 175.800 0.049 0.000 1.096 78 F CA 1.808 59.846 58.000 0.063 0.000 1.275 78 F CB 0.130 39.164 39.000 0.057 0.000 1.008 78 F HN 0.592 nan 8.300 nan 0.000 0.480 79 D N -0.738 119.771 120.400 0.182 0.000 2.378 79 D HA -0.153 4.488 4.640 0.000 0.000 0.227 79 D C 0.078 176.381 176.300 0.004 0.000 1.012 79 D CA 0.272 54.324 54.000 0.087 0.000 0.905 79 D CB -0.992 39.880 40.800 0.120 0.000 0.895 79 D HN 0.332 nan 8.370 nan 0.000 0.532 80 D N 0.764 121.155 120.400 -0.014 0.000 2.401 80 D HA 0.139 4.780 4.640 0.000 0.000 0.254 80 D C 1.254 177.524 176.300 -0.050 0.000 1.192 80 D CA -0.031 53.958 54.000 -0.018 0.000 0.885 80 D CB 1.572 42.371 40.800 -0.002 0.000 1.147 80 D HN 0.048 nan 8.370 nan 0.000 0.478 81 A N 4.004 126.802 122.820 -0.037 0.000 1.927 81 A HA -0.220 4.100 4.320 0.000 0.000 0.220 81 A C 2.285 179.835 177.584 -0.057 0.000 1.185 81 A CA 1.681 53.689 52.037 -0.049 0.000 0.639 81 A CB -0.617 18.364 19.000 -0.032 0.000 0.820 81 A HN 0.577 nan 8.150 nan 0.000 0.451 82 V N -0.553 119.345 119.914 -0.027 0.000 2.255 82 V HA -0.276 3.844 4.120 0.000 0.000 0.247 82 V C 2.543 178.619 176.094 -0.030 0.000 1.051 82 V CA 2.115 64.412 62.300 -0.004 0.000 1.018 82 V CB -1.091 30.758 31.823 0.043 0.000 0.641 82 V HN 0.388 nan 8.190 nan 0.000 0.445 83 V N -0.513 119.385 119.914 -0.027 0.000 2.287 83 V HA -0.279 3.841 4.120 0.000 0.000 0.248 83 V C 2.647 178.639 176.094 -0.170 0.000 1.053 83 V CA 1.915 64.193 62.300 -0.037 0.000 1.027 83 V CB -0.738 31.052 31.823 -0.055 0.000 0.646 83 V HN 0.516 nan 8.190 nan 0.000 0.447 84 Q N -0.137 119.537 119.800 -0.210 0.000 2.181 84 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 84 Q C 2.484 178.361 176.000 -0.204 0.000 0.980 84 Q CA 2.032 57.694 55.803 -0.236 0.000 0.862 84 Q CB -0.487 28.142 28.738 -0.182 0.000 0.905 84 Q HN 0.688 nan 8.270 nan 0.000 0.429 85 S N 0.986 116.577 115.700 -0.181 0.000 2.348 85 S HA -0.080 4.390 4.470 0.000 0.000 0.219 85 S C 1.437 175.873 174.600 -0.273 0.000 1.033 85 S CA 0.871 58.958 58.200 -0.188 0.000 0.974 85 S CB -0.120 62.990 63.200 -0.150 0.000 0.868 85 S HN 0.330 nan 8.310 nan 0.000 0.459 86 D N 1.863 122.048 120.400 -0.358 0.000 2.123 86 D HA -0.092 4.549 4.640 0.000 0.000 0.196 86 D C 1.851 177.456 176.300 -1.158 0.000 0.992 86 D CA 1.009 54.571 54.000 -0.731 0.000 0.833 86 D CB -0.389 39.924 40.800 -0.812 0.000 0.954 86 D HN 0.326 nan 8.370 nan 0.000 0.455 87 M N 0.274 119.405 119.600 -0.782 0.000 2.146 87 M HA -0.234 4.246 4.480 0.000 0.000 0.256 87 M C 1.777 177.860 176.300 -0.363 0.000 1.075 87 M CA 1.400 56.471 55.300 -0.382 0.000 1.082 87 M CB -0.207 32.317 32.600 -0.127 0.000 1.355 87 M HN -0.164 nan 8.290 nan 0.000 0.402 88 K N -0.650 119.510 120.400 -0.400 0.000 2.360 88 K HA -0.106 4.214 4.320 0.000 0.000 0.201 88 K C 1.410 177.628 176.600 -0.637 0.000 1.046 88 K CA 1.083 57.097 56.287 -0.455 0.000 0.940 88 K CB -0.379 31.832 32.500 -0.482 0.000 0.748 88 K HN 0.516 nan 8.250 nan 0.000 0.465 89 H N -2.485 116.372 119.070 -0.354 0.000 2.874 89 H HA 0.097 4.653 4.556 0.000 0.000 0.264 89 H C -0.248 174.993 175.328 -0.144 0.000 1.007 89 H CA -0.220 55.684 56.048 -0.240 0.000 1.207 89 H CB 0.333 29.958 29.762 -0.228 0.000 1.487 89 H HN 0.052 nan 8.280 nan 0.000 0.505 90 W N 4.078 125.254 121.300 -0.206 0.000 2.287 90 W HA 0.191 4.852 4.660 0.001 0.000 0.313 90 W C -1.540 174.683 176.519 -0.494 0.000 1.267 90 W CA -2.461 54.538 57.345 -0.577 0.000 1.201 90 W CB 0.299 28.933 29.460 -1.377 0.000 1.196 90 W HN 0.056 nan 8.180 nan 0.000 0.536 91 P HA -0.025 nan 4.420 nan 0.000 0.249 91 P C -0.328 177.019 177.300 0.078 0.000 1.241 91 P CA 0.429 63.563 63.100 0.057 0.000 0.781 91 P CB -0.116 31.707 31.700 0.205 0.000 1.088 92 F N -2.176 117.809 119.950 0.058 0.000 2.575 92 F HA 0.698 5.226 4.527 0.001 0.000 0.330 92 F C 0.134 175.956 175.800 0.037 0.000 1.056 92 F CA -2.226 55.777 58.000 0.004 0.000 0.964 92 F CB 0.340 39.273 39.000 -0.111 0.000 1.258 92 F HN -0.392 nan 8.300 nan 0.000 0.484 93 M N 2.458 122.234 119.600 0.294 0.000 2.180 93 M HA 0.421 4.902 4.480 0.000 0.000 0.358 93 M C -1.025 175.427 176.300 0.253 0.000 1.233 93 M CA -0.496 54.926 55.300 0.203 0.000 1.114 93 M CB 1.409 34.084 32.600 0.125 0.000 1.594 93 M HN 0.544 nan 8.290 nan 0.000 0.467 94 V N 5.257 125.318 119.914 0.246 0.000 2.444 94 V HA 0.576 4.697 4.120 0.000 0.000 0.294 94 V C -0.163 176.131 176.094 0.334 0.000 1.022 94 V CA -0.874 61.601 62.300 0.293 0.000 0.850 94 V CB 1.743 33.779 31.823 0.355 0.000 0.992 94 V HN 0.717 nan 8.190 nan 0.000 0.426 95 V N 1.768 121.810 119.914 0.213 0.000 3.019 95 V HA 0.729 4.849 4.120 0.000 0.000 0.317 95 V C -0.338 175.666 176.094 -0.150 0.000 1.094 95 V CA -0.886 61.435 62.300 0.035 0.000 1.000 95 V CB 2.205 33.995 31.823 -0.054 0.000 1.060 95 V HN 0.704 nan 8.190 nan 0.000 0.443 96 N N 1.766 120.104 118.700 -0.604 0.000 2.438 96 N HA 0.322 5.063 4.740 0.000 0.000 0.282 96 N C -1.335 174.012 175.510 -0.273 0.000 1.037 96 N CA -0.114 52.525 53.050 -0.684 0.000 0.942 96 N CB 1.443 39.242 38.487 -1.147 0.000 1.136 96 N HN 0.984 nan 8.380 nan 0.000 0.481 97 D N 2.875 123.212 120.400 -0.106 0.000 2.378 97 D HA 0.304 4.944 4.640 0.000 0.000 0.265 97 D C -0.549 175.768 176.300 0.029 0.000 1.229 97 D CA -0.309 53.673 54.000 -0.030 0.000 0.914 97 D CB 0.127 40.935 40.800 0.014 0.000 1.140 97 D HN 0.697 nan 8.370 nan 0.000 0.516 98 A N 2.340 125.151 122.820 -0.015 0.000 2.791 98 A HA -0.034 4.287 4.320 0.000 0.000 0.292 98 A C 1.492 179.090 177.584 0.025 0.000 1.487 98 A CA 1.689 53.729 52.037 0.004 0.000 0.760 98 A CB -1.941 17.072 19.000 0.020 0.000 1.031 98 A HN 1.457 nan 8.150 nan 0.000 0.503 99 G N -1.891 106.923 108.800 0.023 0.000 2.299 99 G HA2 -0.266 3.694 3.960 0.000 0.000 0.237 99 G HA3 -0.266 3.694 3.960 0.000 0.000 0.237 99 G C 0.275 175.257 174.900 0.137 0.000 1.027 99 G CA 0.558 45.703 45.100 0.075 0.000 0.619 99 G HN 1.252 nan 8.290 nan 0.000 0.513 100 R N 1.904 122.484 120.500 0.134 0.000 2.410 100 R HA 0.446 4.786 4.340 0.000 0.000 0.288 100 R C -2.446 174.009 176.300 0.259 0.000 1.051 100 R CA -1.394 54.822 56.100 0.193 0.000 1.021 100 R CB 1.444 31.860 30.300 0.193 0.000 1.032 100 R HN 0.257 nan 8.270 nan 0.000 0.481 101 P HA 0.246 nan 4.420 nan 0.000 0.281 101 P C -1.116 176.331 177.300 0.244 0.000 1.249 101 P CA -0.404 62.913 63.100 0.363 0.000 0.810 101 P CB 1.337 33.248 31.700 0.352 0.000 1.008 102 K N 0.732 121.225 120.400 0.154 0.000 2.508 102 K HA 0.501 4.822 4.320 0.000 0.000 0.260 102 K C -1.088 175.533 176.600 0.035 0.000 0.949 102 K CA -1.095 55.200 56.287 0.013 0.000 0.834 102 K CB 2.417 34.801 32.500 -0.193 0.000 1.365 102 K HN 0.126 nan 8.250 nan 0.000 0.437 103 V N 2.109 122.021 119.914 -0.002 0.000 2.407 103 V HA 0.226 4.346 4.120 0.000 0.000 0.278 103 V C -0.234 175.847 176.094 -0.023 0.000 1.037 103 V CA -0.592 61.710 62.300 0.004 0.000 0.900 103 V CB 1.242 32.990 31.823 -0.125 0.000 0.983 103 V HN 0.671 nan 8.190 nan 0.000 0.459 104 Q N 3.861 123.665 119.800 0.007 0.000 2.325 104 Q HA 0.695 5.035 4.340 0.000 0.000 0.262 104 Q C -0.976 175.017 176.000 -0.013 0.000 0.968 104 Q CA -0.439 55.339 55.803 -0.042 0.000 0.877 104 Q CB 1.925 30.647 28.738 -0.027 0.000 1.253 104 Q HN 0.797 nan 8.270 nan 0.000 0.448 105 V N 0.140 120.011 119.914 -0.072 0.000 3.141 105 V HA 0.615 4.735 4.120 0.000 0.000 0.312 105 V C -1.057 175.014 176.094 -0.039 0.000 1.157 105 V CA -1.025 61.255 62.300 -0.034 0.000 1.041 105 V CB 2.011 33.786 31.823 -0.080 0.000 1.071 105 V HN 0.834 nan 8.190 nan 0.000 0.441 106 E N 1.018 121.245 120.200 0.045 0.000 2.129 106 E HA 0.382 4.733 4.350 0.000 0.000 0.268 106 E C -2.271 174.432 176.600 0.171 0.000 0.900 106 E CA -0.600 55.840 56.400 0.067 0.000 0.755 106 E CB 1.535 31.274 29.700 0.065 0.000 1.117 106 E HN 0.774 nan 8.360 nan 0.000 0.410 107 Y N 4.380 124.674 120.300 -0.010 0.000 2.326 107 Y HA 0.227 4.777 4.550 0.000 0.000 0.331 107 Y C -0.475 175.451 175.900 0.045 0.000 0.962 107 Y CA -1.121 57.015 58.100 0.060 0.000 1.167 107 Y CB 0.739 39.223 38.460 0.042 0.000 1.148 107 Y HN 0.624 nan 8.280 nan 0.000 0.463 108 K N 4.958 125.195 120.400 -0.273 0.000 3.244 108 K HA -0.235 4.086 4.320 0.000 0.000 0.270 108 K C 1.009 177.529 176.600 -0.134 0.000 1.016 108 K CA 0.858 56.968 56.287 -0.295 0.000 0.754 108 K CB -1.551 30.639 32.500 -0.517 0.000 1.326 108 K HN 1.306 nan 8.250 nan 0.000 0.465 109 G N -0.540 108.226 108.800 -0.056 0.000 2.435 109 G HA2 -0.356 3.604 3.960 0.000 0.000 0.245 109 G HA3 -0.356 3.604 3.960 0.000 0.000 0.245 109 G C 0.040 174.925 174.900 -0.025 0.000 1.073 109 G CA 0.715 45.796 45.100 -0.031 0.000 0.638 109 G HN 0.393 nan 8.290 nan 0.000 0.521 110 E N 1.942 122.121 120.200 -0.036 0.000 2.266 110 E HA 0.473 4.823 4.350 0.000 0.000 0.277 110 E C 0.699 177.285 176.600 -0.023 0.000 1.018 110 E CA 0.447 56.828 56.400 -0.031 0.000 0.840 110 E CB 1.196 30.873 29.700 -0.038 0.000 1.082 110 E HN 0.532 nan 8.360 nan 0.000 0.395 111 T N 0.649 115.178 114.554 -0.041 0.000 2.832 111 T HA 0.490 4.840 4.350 0.000 0.000 0.296 111 T C 0.062 174.692 174.700 -0.116 0.000 0.968 111 T CA -0.553 61.511 62.100 -0.060 0.000 1.107 111 T CB 0.977 69.812 68.868 -0.055 0.000 0.916 111 T HN 0.204 nan 8.240 nan 0.000 0.517 112 K N 1.564 121.858 120.400 -0.177 0.000 2.443 112 K HA 0.658 4.978 4.320 0.000 0.000 0.251 112 K C -0.700 175.636 176.600 -0.440 0.000 0.972 112 K CA -0.957 55.127 56.287 -0.339 0.000 0.833 112 K CB 2.316 34.575 32.500 -0.402 0.000 1.317 112 K HN 0.837 nan 8.250 nan 0.000 0.441 113 S N 0.808 116.142 115.700 -0.610 0.000 2.526 113 S HA 0.742 5.212 4.470 0.000 0.000 0.293 113 S C -1.095 173.015 174.600 -0.818 0.000 1.092 113 S CA -0.763 57.119 58.200 -0.531 0.000 0.980 113 S CB 0.639 63.614 63.200 -0.375 0.000 1.048 113 S HN 0.365 nan 8.310 nan 0.000 0.483 114 F N 0.866 120.641 119.950 -0.291 0.000 2.565 114 F HA 0.512 5.038 4.527 -0.001 0.000 0.313 114 F C -0.678 174.988 175.800 -0.224 0.000 1.091 114 F CA -0.971 56.880 58.000 -0.250 0.000 0.915 114 F CB 1.304 40.202 39.000 -0.169 0.000 1.208 114 F HN 0.577 nan 8.300 nan 0.000 0.453 115 Y N 2.970 123.353 120.300 0.139 0.000 2.346 115 Y HA 0.208 4.759 4.550 0.002 0.000 0.330 115 Y C -1.408 174.527 175.900 0.058 0.000 1.178 115 Y CA -1.786 56.356 58.100 0.070 0.000 1.331 115 Y CB 0.290 38.779 38.460 0.048 0.000 1.253 115 Y HN 0.393 nan 8.280 nan 0.000 0.529 116 P HA -0.273 nan 4.420 nan 0.000 0.218 116 P C 1.214 178.549 177.300 0.059 0.000 1.154 116 P CA 2.291 65.436 63.100 0.075 0.000 0.872 116 P CB 0.237 31.978 31.700 0.068 0.000 0.790 117 E N 0.255 120.508 120.200 0.089 0.000 2.204 117 E HA -0.209 4.141 4.350 0.000 0.000 0.195 117 E C 1.599 178.233 176.600 0.055 0.000 0.990 117 E CA 1.253 57.687 56.400 0.057 0.000 0.821 117 E CB -0.930 28.794 29.700 0.041 0.000 0.750 117 E HN 0.416 nan 8.360 nan 0.000 0.477 118 E N 0.919 121.180 120.200 0.102 0.000 2.152 118 E HA -0.067 4.283 4.350 0.000 0.000 0.192 118 E C 2.314 178.885 176.600 -0.049 0.000 0.983 118 E CA 1.025 57.471 56.400 0.076 0.000 0.818 118 E CB 0.099 29.929 29.700 0.218 0.000 0.758 118 E HN 0.101 nan 8.360 nan 0.000 0.467 119 V N 0.964 120.833 119.914 -0.075 0.000 2.307 119 V HA -0.229 3.891 4.120 0.000 0.000 0.245 119 V C 2.254 178.275 176.094 -0.122 0.000 1.045 119 V CA 1.775 63.977 62.300 -0.164 0.000 1.024 119 V CB -0.426 31.289 31.823 -0.179 0.000 0.651 119 V HN 0.176 nan 8.190 nan 0.000 0.449 120 S N 0.909 116.569 115.700 -0.067 0.000 2.382 120 S HA -0.192 4.278 4.470 0.000 0.000 0.228 120 S C 2.265 176.842 174.600 -0.038 0.000 1.027 120 S CA 1.657 59.833 58.200 -0.041 0.000 0.991 120 S CB -0.408 62.788 63.200 -0.005 0.000 0.823 120 S HN 0.831 nan 8.310 nan 0.000 0.469 121 S N 1.784 117.465 115.700 -0.031 0.000 2.400 121 S HA -0.105 4.365 4.470 0.000 0.000 0.232 121 S C 1.837 176.408 174.600 -0.048 0.000 1.025 121 S CA 1.151 59.336 58.200 -0.025 0.000 0.993 121 S CB -0.556 62.640 63.200 -0.008 0.000 0.808 121 S HN 0.412 nan 8.310 nan 0.000 0.478 122 M N 0.885 120.434 119.600 -0.085 0.000 2.086 122 M HA -0.048 4.432 4.480 0.000 0.000 0.261 122 M C 2.322 178.566 176.300 -0.092 0.000 1.067 122 M CA 1.475 56.707 55.300 -0.115 0.000 1.116 122 M CB -0.626 31.857 32.600 -0.195 0.000 1.348 122 M HN 0.245 nan 8.290 nan 0.000 0.407 123 V N 0.267 120.131 119.914 -0.083 0.000 2.295 123 V HA -0.247 3.874 4.120 0.000 0.000 0.246 123 V C 2.314 178.388 176.094 -0.033 0.000 1.049 123 V CA 1.316 63.584 62.300 -0.054 0.000 1.024 123 V CB -0.618 31.181 31.823 -0.040 0.000 0.648 123 V HN 0.347 nan 8.190 nan 0.000 0.447 124 L N 0.105 121.312 121.223 -0.028 0.000 2.079 124 L HA -0.170 4.171 4.340 0.000 0.000 0.210 124 L C 2.579 179.439 176.870 -0.017 0.000 1.081 124 L CA 2.248 57.078 54.840 -0.017 0.000 0.752 124 L CB -1.638 40.413 42.059 -0.012 0.000 0.896 124 L HN 0.364 nan 8.230 nan 0.000 0.433 125 T N -1.280 113.259 114.554 -0.025 0.000 2.788 125 T HA -0.196 4.154 4.350 0.000 0.000 0.268 125 T C 1.964 176.651 174.700 -0.020 0.000 1.044 125 T CA 1.337 63.423 62.100 -0.022 0.000 1.139 125 T CB -0.006 68.845 68.868 -0.028 0.000 0.867 125 T HN 0.062 nan 8.240 nan 0.000 0.454 126 K N 1.064 121.447 120.400 -0.028 0.000 2.057 126 K HA 0.022 4.343 4.320 0.000 0.000 0.207 126 K C 2.084 178.678 176.600 -0.010 0.000 1.049 126 K CA 1.246 57.519 56.287 -0.022 0.000 0.931 126 K CB -0.372 32.110 32.500 -0.030 0.000 0.714 126 K HN 0.132 nan 8.250 nan 0.000 0.440 127 M N 0.990 120.585 119.600 -0.009 0.000 2.086 127 M HA -0.098 4.382 4.480 0.000 0.000 0.261 127 M C 2.080 178.379 176.300 -0.002 0.000 1.067 127 M CA 1.675 56.972 55.300 -0.005 0.000 1.116 127 M CB -1.143 31.454 32.600 -0.004 0.000 1.348 127 M HN 0.192 nan 8.290 nan 0.000 0.407 128 K N 0.480 120.878 120.400 -0.003 0.000 2.074 128 K HA -0.239 4.081 4.320 0.000 0.000 0.209 128 K C 2.012 178.617 176.600 0.008 0.000 1.048 128 K CA 1.922 58.210 56.287 0.002 0.000 0.926 128 K CB -0.142 32.358 32.500 -0.001 0.000 0.713 128 K HN 0.439 nan 8.250 nan 0.000 0.444 129 E N 0.617 120.820 120.200 0.005 0.000 2.038 129 E HA -0.209 4.141 4.350 0.000 0.000 0.195 129 E C 2.090 178.701 176.600 0.020 0.000 1.000 129 E CA 1.563 57.969 56.400 0.009 0.000 0.803 129 E CB -0.149 29.551 29.700 0.001 0.000 0.750 129 E HN 0.389 nan 8.360 nan 0.000 0.448 130 I N 1.156 121.737 120.570 0.017 0.000 2.163 130 I HA -0.313 3.857 4.170 0.000 0.000 0.243 130 I C 2.641 178.789 176.117 0.051 0.000 1.085 130 I CA 1.193 62.509 61.300 0.027 0.000 1.347 130 I CB -0.411 37.594 38.000 0.009 0.000 1.044 130 I HN 0.229 nan 8.210 nan 0.000 0.408 131 A N 0.605 123.447 122.820 0.036 0.000 1.851 131 A HA -0.250 4.070 4.320 0.000 0.000 0.216 131 A C 2.221 179.864 177.584 0.098 0.000 1.195 131 A CA 1.914 53.985 52.037 0.057 0.000 0.622 131 A CB -0.763 18.253 19.000 0.026 0.000 0.831 131 A HN 0.460 nan 8.150 nan 0.000 0.444 132 E N -0.257 119.977 120.200 0.057 0.000 2.097 132 E HA -0.198 4.152 4.350 0.000 0.000 0.196 132 E C 2.277 178.905 176.600 0.047 0.000 1.000 132 E CA 1.083 57.509 56.400 0.044 0.000 0.804 132 E CB -0.356 29.358 29.700 0.024 0.000 0.740 132 E HN 0.627 nan 8.360 nan 0.000 0.454 133 A N 0.705 123.559 122.820 0.057 0.000 1.933 133 A HA -0.212 4.108 4.320 0.000 0.000 0.218 133 A C 1.997 179.620 177.584 0.065 0.000 1.175 133 A CA 1.406 53.473 52.037 0.050 0.000 0.628 133 A CB -0.604 18.427 19.000 0.052 0.000 0.814 133 A HN 0.397 nan 8.150 nan 0.000 0.444 134 Y N 0.181 120.473 120.300 -0.014 0.000 2.153 134 Y HA 0.015 4.565 4.550 -0.000 0.000 0.289 134 Y C 1.900 177.789 175.900 -0.020 0.000 1.119 134 Y CA 1.626 59.716 58.100 -0.016 0.000 1.116 134 Y CB -0.279 38.170 38.460 -0.019 0.000 1.004 134 Y HN 0.155 nan 8.280 nan 0.000 0.501 135 L N 0.110 121.390 121.223 0.095 0.000 2.353 135 L HA -0.047 4.293 4.340 0.000 0.000 0.220 135 L C 1.764 178.596 176.870 -0.064 0.000 1.133 135 L CA 1.067 55.908 54.840 0.002 0.000 0.798 135 L CB -1.133 40.970 42.059 0.074 0.000 0.922 135 L HN 0.630 nan 8.230 nan 0.000 0.445 136 G N 0.748 109.516 108.800 -0.054 0.000 2.225 136 G HA2 -0.313 3.648 3.960 0.000 0.000 0.267 136 G HA3 -0.313 3.648 3.960 0.000 0.000 0.267 136 G C 0.166 175.048 174.900 -0.029 0.000 1.024 136 G CA 0.660 45.730 45.100 -0.050 0.000 0.784 136 G HN 0.430 nan 8.290 nan 0.000 0.507 137 K N -1.414 118.978 120.400 -0.013 0.000 2.533 137 K HA 0.550 4.870 4.320 0.000 0.000 0.272 137 K C -0.378 176.224 176.600 0.003 0.000 0.985 137 K CA -0.427 55.855 56.287 -0.007 0.000 0.876 137 K CB 1.746 34.240 32.500 -0.010 0.000 1.452 137 K HN 0.078 nan 8.250 nan 0.000 0.439 138 T N 0.944 115.499 114.554 0.002 0.000 2.832 138 T HA 0.283 4.633 4.350 0.000 0.000 0.296 138 T C -0.640 174.064 174.700 0.006 0.000 0.968 138 T CA -0.461 61.642 62.100 0.005 0.000 1.107 138 T CB 0.312 69.181 68.868 0.003 0.000 0.916 138 T HN 0.175 nan 8.240 nan 0.000 0.517 139 V N 6.350 126.269 119.914 0.009 0.000 2.407 139 V HA 0.337 4.457 4.120 0.000 0.000 0.278 139 V C 0.967 177.064 176.094 0.005 0.000 1.037 139 V CA -0.257 62.047 62.300 0.008 0.000 0.900 139 V CB 1.345 33.174 31.823 0.011 0.000 0.983 139 V HN 1.129 nan 8.190 nan 0.000 0.459 140 T N 2.695 117.251 114.554 0.003 0.000 3.238 140 T HA 0.140 4.490 4.350 0.000 0.000 0.242 140 T C 0.727 175.427 174.700 0.001 0.000 0.980 140 T CA -0.127 61.974 62.100 0.002 0.000 1.235 140 T CB 0.126 68.996 68.868 0.002 0.000 1.069 140 T HN 0.551 nan 8.240 nan 0.000 0.407 141 N N 2.142 120.843 118.700 0.000 0.000 2.530 141 N HA 0.596 5.336 4.740 0.000 0.000 0.273 141 N C -0.605 174.903 175.510 -0.004 0.000 1.173 141 N CA 0.076 53.125 53.050 -0.002 0.000 0.967 141 N CB 1.082 39.568 38.487 -0.002 0.000 1.109 141 N HN 0.532 nan 8.380 nan 0.000 0.453 142 A N 0.765 123.580 122.820 -0.008 0.000 2.605 142 A HA 0.550 4.870 4.320 0.000 0.000 0.294 142 A C -1.358 176.216 177.584 -0.017 0.000 1.062 142 A CA -0.631 51.399 52.037 -0.011 0.000 0.682 142 A CB 1.144 20.139 19.000 -0.009 0.000 1.278 142 A HN 0.308 nan 8.150 nan 0.000 0.410 143 V N 1.438 121.338 119.914 -0.023 0.000 2.409 143 V HA 0.567 4.687 4.120 0.000 0.000 0.291 143 V C -0.448 175.627 176.094 -0.032 0.000 1.020 143 V CA -0.458 61.824 62.300 -0.031 0.000 0.848 143 V CB 1.470 33.269 31.823 -0.039 0.000 0.990 143 V HN 0.753 nan 8.190 nan 0.000 0.430 144 V N 3.880 123.774 119.914 -0.034 0.000 2.581 144 V HA 0.625 4.745 4.120 0.000 0.000 0.303 144 V C 0.358 176.418 176.094 -0.056 0.000 1.041 144 V CA -0.543 61.736 62.300 -0.036 0.000 0.907 144 V CB 2.389 34.199 31.823 -0.022 0.000 0.994 144 V HN 0.977 nan 8.190 nan 0.000 0.442 145 T N 1.160 115.672 114.554 -0.070 0.000 2.929 145 T HA 0.810 5.161 4.350 0.000 0.000 0.284 145 T C -0.694 173.910 174.700 -0.161 0.000 1.014 145 T CA -0.716 61.318 62.100 -0.111 0.000 1.051 145 T CB 1.865 70.669 68.868 -0.108 0.000 1.028 145 T HN 0.448 nan 8.240 nan 0.000 0.485 146 V N 2.995 122.766 119.914 -0.239 0.000 2.971 146 V HA 0.515 4.636 4.120 0.000 0.000 0.309 146 V C -2.545 173.194 176.094 -0.592 0.000 1.130 146 V CA -2.456 59.582 62.300 -0.436 0.000 0.964 146 V CB 2.725 34.392 31.823 -0.261 0.000 1.029 146 V HN 0.793 nan 8.190 nan 0.000 0.427 147 P HA 0.120 nan 4.420 nan 0.000 0.269 147 P C 0.258 177.123 177.300 -0.725 0.000 1.217 147 P CA 0.409 62.942 63.100 -0.946 0.000 0.783 147 P CB 0.670 31.449 31.700 -1.535 0.000 0.898 148 A N 2.132 124.657 122.820 -0.492 0.000 2.015 148 A HA -0.187 4.133 4.320 0.000 0.000 0.219 148 A C 1.485 179.006 177.584 -0.104 0.000 1.163 148 A CA 1.545 53.455 52.037 -0.213 0.000 0.646 148 A CB -1.601 17.359 19.000 -0.067 0.000 0.806 148 A HN 0.747 nan 8.150 nan 0.000 0.448 149 Y N -3.923 116.407 120.300 0.051 0.000 2.529 149 Y HA 0.475 5.026 4.550 0.001 0.000 0.290 149 Y C 0.122 176.175 175.900 0.255 0.000 1.177 149 Y CA -1.672 56.501 58.100 0.122 0.000 1.305 149 Y CB -0.709 37.811 38.460 0.100 0.000 1.047 149 Y HN 0.065 nan 8.280 nan 0.000 0.522 150 F N 4.151 123.994 119.950 -0.180 0.000 2.538 150 F HA 0.115 4.641 4.527 -0.001 0.000 0.371 150 F C 0.693 176.486 175.800 -0.012 0.000 1.087 150 F CA -1.346 56.610 58.000 -0.072 0.000 1.250 150 F CB -0.080 38.839 39.000 -0.135 0.000 1.110 150 F HN 0.293 nan 8.300 nan 0.000 0.570 151 N N 1.593 120.346 118.700 0.088 0.000 2.364 151 N HA 0.054 4.794 4.740 0.000 0.000 0.264 151 N C 0.522 176.048 175.510 0.027 0.000 1.263 151 N CA -0.348 52.730 53.050 0.047 0.000 0.959 151 N CB 0.306 38.801 38.487 0.014 0.000 1.204 151 N HN 0.405 nan 8.380 nan 0.000 0.550 152 D N -0.843 119.568 120.400 0.018 0.000 2.218 152 D HA -0.102 4.539 4.640 0.000 0.000 0.204 152 D C 1.297 177.593 176.300 -0.007 0.000 0.976 152 D CA 1.136 55.142 54.000 0.011 0.000 0.853 152 D CB -0.230 40.575 40.800 0.009 0.000 0.939 152 D HN 0.532 nan 8.370 nan 0.000 0.481 153 S N 0.731 116.414 115.700 -0.028 0.000 2.357 153 S HA -0.121 4.349 4.470 0.000 0.000 0.221 153 S C 1.975 176.533 174.600 -0.070 0.000 1.031 153 S CA 0.711 58.884 58.200 -0.046 0.000 0.982 153 S CB -0.087 63.082 63.200 -0.052 0.000 0.853 153 S HN 0.344 nan 8.310 nan 0.000 0.458 154 Q N 0.747 120.468 119.800 -0.132 0.000 2.124 154 Q HA -0.027 4.314 4.340 0.000 0.000 0.202 154 Q C 2.388 178.383 176.000 -0.009 0.000 0.977 154 Q CA 1.031 56.694 55.803 -0.233 0.000 0.850 154 Q CB -0.152 28.142 28.738 -0.741 0.000 0.901 154 Q HN 0.433 nan 8.270 nan 0.000 0.429 155 R N 0.245 120.784 120.500 0.065 0.000 2.075 155 R HA -0.108 4.232 4.340 0.000 0.000 0.232 155 R C 2.406 178.735 176.300 0.048 0.000 1.126 155 R CA 0.938 57.101 56.100 0.105 0.000 0.963 155 R CB -0.147 30.202 30.300 0.081 0.000 0.858 155 R HN 0.256 nan 8.270 nan 0.000 0.435 156 Q N 0.484 120.294 119.800 0.017 0.000 2.045 156 Q HA -0.185 4.156 4.340 0.000 0.000 0.206 156 Q C 2.185 178.185 176.000 -0.000 0.000 0.991 156 Q CA 2.137 57.941 55.803 0.001 0.000 0.851 156 Q CB -0.279 28.451 28.738 -0.013 0.000 0.911 156 Q HN 0.364 nan 8.270 nan 0.000 0.418 157 A N -0.145 122.670 122.820 -0.007 0.000 1.978 157 A HA -0.166 4.154 4.320 0.000 0.000 0.220 157 A C 2.245 179.841 177.584 0.020 0.000 1.170 157 A CA 2.039 54.073 52.037 -0.006 0.000 0.636 157 A CB -0.676 18.312 19.000 -0.019 0.000 0.810 157 A HN 0.436 nan 8.150 nan 0.000 0.448 158 T N -0.584 113.998 114.554 0.046 0.000 2.812 158 T HA -0.088 4.262 4.350 0.000 0.000 0.264 158 T C 1.962 176.681 174.700 0.031 0.000 1.042 158 T CA 1.463 63.599 62.100 0.059 0.000 1.140 158 T CB -0.131 68.799 68.868 0.103 0.000 0.870 158 T HN 0.654 nan 8.240 nan 0.000 0.445 159 K N 0.998 121.412 120.400 0.024 0.000 2.057 159 K HA -0.179 4.141 4.320 0.000 0.000 0.207 159 K C 1.649 178.253 176.600 0.007 0.000 1.049 159 K CA 1.696 57.989 56.287 0.011 0.000 0.931 159 K CB -0.129 32.376 32.500 0.007 0.000 0.714 159 K HN 0.141 nan 8.250 nan 0.000 0.440 160 D N 0.646 121.049 120.400 0.005 0.000 2.097 160 D HA -0.135 4.505 4.640 0.000 0.000 0.195 160 D C 1.848 178.153 176.300 0.008 0.000 0.989 160 D CA 1.469 55.469 54.000 0.001 0.000 0.827 160 D CB -0.327 40.468 40.800 -0.009 0.000 0.966 160 D HN 0.383 nan 8.370 nan 0.000 0.456 161 A N 0.692 123.519 122.820 0.013 0.000 1.978 161 A HA -0.075 4.245 4.320 0.000 0.000 0.220 161 A C 2.325 179.914 177.584 0.008 0.000 1.170 161 A CA 2.145 54.190 52.037 0.014 0.000 0.636 161 A CB -0.955 18.055 19.000 0.017 0.000 0.810 161 A HN 0.322 nan 8.150 nan 0.000 0.448 162 G N -1.384 107.421 108.800 0.007 0.000 2.394 162 G HA2 -0.062 3.898 3.960 0.000 0.000 0.215 162 G HA3 -0.062 3.898 3.960 0.000 0.000 0.215 162 G C 1.553 176.456 174.900 0.003 0.000 1.165 162 G CA 1.468 46.570 45.100 0.003 0.000 0.784 162 G HN 0.425 nan 8.290 nan 0.000 0.535 163 T N 2.152 116.709 114.554 0.005 0.000 2.708 163 T HA -0.105 4.245 4.350 0.000 0.000 0.266 163 T C 2.369 177.074 174.700 0.008 0.000 1.037 163 T CA 0.987 63.090 62.100 0.005 0.000 1.146 163 T CB -0.113 68.757 68.868 0.004 0.000 0.865 163 T HN 0.082 nan 8.240 nan 0.000 0.435 164 I N 1.972 122.549 120.570 0.012 0.000 2.194 164 I HA -0.141 4.029 4.170 0.000 0.000 0.246 164 I C 2.746 178.871 176.117 0.012 0.000 1.093 164 I CA 1.120 62.430 61.300 0.018 0.000 1.355 164 I CB -1.647 36.369 38.000 0.026 0.000 1.046 164 I HN 0.204 nan 8.210 nan 0.000 0.413 165 A N 0.047 122.870 122.820 0.006 0.000 2.239 165 A HA 0.281 4.601 4.320 0.000 0.000 0.209 165 A C 1.857 179.443 177.584 0.002 0.000 1.171 165 A CA 0.887 52.925 52.037 0.001 0.000 0.768 165 A CB -0.904 18.093 19.000 -0.005 0.000 0.790 165 A HN 0.647 nan 8.150 nan 0.000 0.478 166 G N -1.857 106.946 108.800 0.005 0.000 2.160 166 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 166 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 166 G C -0.268 174.634 174.900 0.003 0.000 1.022 166 G CA 0.263 45.366 45.100 0.005 0.000 0.741 166 G HN 0.402 nan 8.290 nan 0.000 0.508 167 L N 0.723 121.947 121.223 0.002 0.000 2.296 167 L HA 0.564 4.904 4.340 0.000 0.000 0.286 167 L C 0.214 177.084 176.870 -0.000 0.000 1.023 167 L CA -1.625 53.215 54.840 0.000 0.000 0.812 167 L CB 1.550 43.608 42.059 -0.001 0.000 1.223 167 L HN 0.248 nan 8.230 nan 0.000 0.421 168 N N 3.366 122.065 118.700 -0.001 0.000 2.555 168 N HA 0.081 4.821 4.740 0.000 0.000 0.244 168 N C -0.864 174.644 175.510 -0.004 0.000 1.114 168 N CA -0.274 52.775 53.050 -0.002 0.000 0.963 168 N CB 0.420 38.906 38.487 -0.001 0.000 1.276 168 N HN 0.298 nan 8.380 nan 0.000 0.510 169 V N 5.460 125.372 119.914 -0.004 0.000 2.393 169 V HA -0.049 4.071 4.120 0.000 0.000 0.257 169 V C 1.696 177.785 176.094 -0.009 0.000 1.040 169 V CA -0.256 62.040 62.300 -0.007 0.000 1.097 169 V CB -0.147 31.673 31.823 -0.005 0.000 1.101 169 V HN 0.607 nan 8.190 nan 0.000 0.479 170 L N 3.889 125.105 121.223 -0.011 0.000 2.042 170 L HA 0.007 4.347 4.340 0.000 0.000 0.210 170 L C 1.244 178.104 176.870 -0.016 0.000 1.076 170 L CA 1.675 56.507 54.840 -0.013 0.000 0.749 170 L CB -0.614 41.436 42.059 -0.016 0.000 0.893 170 L HN 0.784 nan 8.230 nan 0.000 0.432 171 R N -1.998 118.490 120.500 -0.020 0.000 2.728 171 R HA 0.371 4.711 4.340 0.000 0.000 0.259 171 R C -1.758 174.523 176.300 -0.031 0.000 1.057 171 R CA -0.482 55.603 56.100 -0.024 0.000 0.908 171 R CB 0.743 31.026 30.300 -0.029 0.000 1.259 171 R HN -0.069 nan 8.270 nan 0.000 0.472 172 I N 6.256 126.807 120.570 -0.031 0.000 2.328 172 I HA 0.383 4.553 4.170 0.000 0.000 0.287 172 I C 0.117 176.198 176.117 -0.060 0.000 1.012 172 I CA -0.737 60.540 61.300 -0.039 0.000 1.195 172 I CB 1.167 39.156 38.000 -0.019 0.000 1.350 172 I HN 0.483 nan 8.210 nan 0.000 0.464 173 I N 3.543 124.061 120.570 -0.086 0.000 2.750 173 I HA 0.564 4.735 4.170 0.000 0.000 0.308 173 I C -0.247 175.781 176.117 -0.149 0.000 1.016 173 I CA -0.962 60.267 61.300 -0.118 0.000 1.098 173 I CB 1.492 39.410 38.000 -0.137 0.000 1.279 173 I HN 0.319 nan 8.210 nan 0.000 0.454 174 N N 3.202 121.797 118.700 -0.174 0.000 2.479 174 N HA 0.041 4.781 4.740 0.000 0.000 0.257 174 N C 0.633 176.026 175.510 -0.195 0.000 1.232 174 N CA 0.010 52.943 53.050 -0.196 0.000 0.920 174 N CB 0.920 39.299 38.487 -0.181 0.000 1.105 174 N HN 0.692 nan 8.380 nan 0.000 0.444 175 E N 1.734 121.814 120.200 -0.200 0.000 2.077 175 E HA -0.140 4.210 4.350 0.000 0.000 0.193 175 E C -0.830 175.703 176.600 -0.112 0.000 0.989 175 E CA 1.033 57.340 56.400 -0.154 0.000 0.800 175 E CB -0.594 29.006 29.700 -0.166 0.000 0.746 175 E HN 0.589 nan 8.360 nan 0.000 0.452 176 P HA -0.129 nan 4.420 nan 0.000 0.216 176 P C 1.285 178.539 177.300 -0.078 0.000 1.153 176 P CA 1.422 64.489 63.100 -0.055 0.000 0.848 176 P CB -0.057 31.621 31.700 -0.036 0.000 0.787 177 T N 0.225 114.658 114.554 -0.203 0.000 2.788 177 T HA -0.061 4.289 4.350 0.000 0.000 0.268 177 T C 2.068 176.570 174.700 -0.330 0.000 1.044 177 T CA 1.634 63.454 62.100 -0.466 0.000 1.139 177 T CB -0.718 67.717 68.868 -0.721 0.000 0.867 177 T HN 0.100 nan 8.240 nan 0.000 0.454 178 A N 1.306 124.007 122.820 -0.198 0.000 1.930 178 A HA 0.213 4.533 4.320 0.000 0.000 0.217 178 A C 2.621 180.186 177.584 -0.031 0.000 1.175 178 A CA 1.674 53.646 52.037 -0.109 0.000 0.627 178 A CB -0.975 17.974 19.000 -0.086 0.000 0.815 178 A HN 0.496 nan 8.150 nan 0.000 0.443 179 A N -0.057 122.759 122.820 -0.008 0.000 1.902 179 A HA 0.180 4.500 4.320 0.000 0.000 0.217 179 A C 2.497 180.165 177.584 0.141 0.000 1.181 179 A CA 1.997 54.069 52.037 0.059 0.000 0.623 179 A CB -0.989 18.061 19.000 0.084 0.000 0.818 179 A HN 0.996 nan 8.150 nan 0.000 0.443 180 A N 0.227 123.136 122.820 0.149 0.000 1.858 180 A HA -0.121 4.199 4.320 0.000 0.000 0.216 180 A C 2.102 179.831 177.584 0.242 0.000 1.190 180 A CA 1.592 53.781 52.037 0.253 0.000 0.617 180 A CB -0.696 18.566 19.000 0.437 0.000 0.827 180 A HN 0.496 nan 8.150 nan 0.000 0.443 181 I N -0.135 120.547 120.570 0.187 0.000 2.335 181 I HA -0.312 3.858 4.170 0.000 0.000 0.251 181 I C 2.919 179.097 176.117 0.102 0.000 1.129 181 I CA 0.993 62.385 61.300 0.153 0.000 1.402 181 I CB -0.409 37.637 38.000 0.078 0.000 1.069 181 I HN 0.388 nan 8.210 nan 0.000 0.424 182 A N 0.240 123.084 122.820 0.040 0.000 1.933 182 A HA -0.227 4.093 4.320 0.000 0.000 0.218 182 A C 1.961 179.370 177.584 -0.292 0.000 1.175 182 A CA 1.631 53.597 52.037 -0.117 0.000 0.628 182 A CB -0.819 17.966 19.000 -0.358 0.000 0.814 182 A HN 0.449 nan 8.150 nan 0.000 0.444 183 Y N -1.074 119.201 120.300 -0.041 0.000 2.511 183 Y HA 0.328 4.879 4.550 0.001 0.000 0.279 183 Y C 1.869 177.776 175.900 0.012 0.000 1.157 183 Y CA 0.261 58.338 58.100 -0.039 0.000 1.300 183 Y CB 0.028 38.465 38.460 -0.039 0.000 1.052 183 Y HN 0.470 nan 8.280 nan 0.000 0.529 184 G N 0.140 109.036 108.800 0.159 0.000 2.132 184 G HA2 -0.275 3.686 3.960 0.000 0.000 0.234 184 G HA3 -0.275 3.686 3.960 0.000 0.000 0.234 184 G C 0.711 175.676 174.900 0.109 0.000 0.989 184 G CA 0.342 45.515 45.100 0.122 0.000 0.676 184 G HN 0.389 nan 8.290 nan 0.000 0.522 185 L N 0.929 122.234 121.223 0.137 0.000 2.711 185 L HA 0.150 4.490 4.340 0.000 0.000 0.242 185 L C 2.017 178.897 176.870 0.017 0.000 1.153 185 L CA 1.028 55.918 54.840 0.084 0.000 0.898 185 L CB -0.217 41.905 42.059 0.105 0.000 1.044 185 L HN 0.486 nan 8.230 nan 0.000 0.437 186 D N -0.910 119.522 120.400 0.053 0.000 2.379 186 D HA -0.027 4.614 4.640 0.000 0.000 0.208 186 D C 0.570 176.844 176.300 -0.044 0.000 1.065 186 D CA -0.185 53.793 54.000 -0.036 0.000 0.848 186 D CB 0.280 41.203 40.800 0.204 0.000 0.949 186 D HN 0.111 nan 8.370 nan 0.000 0.509 187 K N 1.421 121.817 120.400 -0.007 0.000 2.382 187 K HA 0.121 4.441 4.320 0.000 0.000 0.275 187 K C 0.240 176.822 176.600 -0.030 0.000 1.009 187 K CA -0.020 56.263 56.287 -0.007 0.000 0.970 187 K CB 0.851 33.358 32.500 0.010 0.000 0.934 187 K HN -0.027 nan 8.250 nan 0.000 0.479 188 K N 1.950 122.334 120.400 -0.026 0.000 2.378 188 K HA 0.038 4.358 4.320 0.000 0.000 0.288 188 K C 0.379 176.966 176.600 -0.022 0.000 1.057 188 K CA -0.186 56.082 56.287 -0.031 0.000 0.971 188 K CB 0.458 32.944 32.500 -0.023 0.000 0.975 188 K HN 0.415 nan 8.250 nan 0.000 0.475 189 V N -0.492 119.407 119.914 -0.025 0.000 3.176 189 V HA 0.284 4.405 4.120 0.000 0.000 0.332 189 V C 0.784 176.867 176.094 -0.018 0.000 1.414 189 V CA -0.026 62.262 62.300 -0.019 0.000 1.133 189 V CB -0.120 31.691 31.823 -0.019 0.000 1.088 189 V HN 0.963 nan 8.190 nan 0.000 0.473 190 G N 0.343 109.132 108.800 -0.018 0.000 2.356 190 G HA2 0.152 4.112 3.960 0.000 0.000 0.296 190 G HA3 0.152 4.112 3.960 0.000 0.000 0.296 190 G C 0.212 175.105 174.900 -0.011 0.000 1.022 190 G CA 0.779 45.871 45.100 -0.014 0.000 0.961 190 G HN 2.045 nan 8.290 nan 0.000 0.510 191 A N -1.169 121.645 122.820 -0.010 0.000 2.608 191 A HA 0.769 5.089 4.320 0.000 0.000 0.292 191 A C -0.418 177.175 177.584 0.015 0.000 1.066 191 A CA -0.098 51.941 52.037 0.003 0.000 0.676 191 A CB 1.045 20.044 19.000 -0.002 0.000 1.277 191 A HN 0.557 nan 8.150 nan 0.000 0.413 192 E N 1.061 121.286 120.200 0.042 0.000 2.152 192 E HA 0.352 4.702 4.350 0.000 0.000 0.285 192 E C -0.281 176.386 176.600 0.113 0.000 1.043 192 E CA -0.381 56.044 56.400 0.040 0.000 0.839 192 E CB 0.572 30.291 29.700 0.031 0.000 1.069 192 E HN 0.499 nan 8.360 nan 0.000 0.399 193 R N 4.285 124.817 120.500 0.054 0.000 2.338 193 R HA 0.274 4.614 4.340 0.000 0.000 0.317 193 R C -1.006 175.216 176.300 -0.130 0.000 0.968 193 R CA -0.488 55.675 56.100 0.104 0.000 0.849 193 R CB 0.781 31.143 30.300 0.103 0.000 1.128 193 R HN 0.575 nan 8.270 nan 0.000 0.448 194 N N 2.392 120.837 118.700 -0.424 0.000 2.425 194 N HA 0.291 5.031 4.740 0.000 0.000 0.268 194 N C -1.292 174.103 175.510 -0.191 0.000 0.991 194 N CA -0.608 52.259 53.050 -0.305 0.000 0.931 194 N CB 2.302 40.562 38.487 -0.378 0.000 1.130 194 N HN 0.136 nan 8.380 nan 0.000 0.493 195 V N 2.725 122.591 119.914 -0.080 0.000 2.680 195 V HA 0.424 4.544 4.120 0.000 0.000 0.309 195 V C -0.414 175.668 176.094 -0.020 0.000 1.052 195 V CA -0.879 61.397 62.300 -0.040 0.000 0.908 195 V CB 1.967 33.800 31.823 0.017 0.000 1.001 195 V HN 0.511 nan 8.190 nan 0.000 0.431 196 L N 5.333 126.532 121.223 -0.041 0.000 2.305 196 L HA 0.621 4.961 4.340 0.000 0.000 0.284 196 L C -1.005 175.883 176.870 0.029 0.000 1.013 196 L CA -0.368 54.472 54.840 -0.001 0.000 0.819 196 L CB 1.026 43.070 42.059 -0.026 0.000 1.227 196 L HN 0.455 nan 8.230 nan 0.000 0.417 197 I N 5.389 125.999 120.570 0.067 0.000 2.321 197 I HA 0.209 4.379 4.170 0.000 0.000 0.291 197 I C -0.668 175.536 176.117 0.145 0.000 0.998 197 I CA -0.158 61.196 61.300 0.090 0.000 1.227 197 I CB 1.040 39.075 38.000 0.058 0.000 1.368 197 I HN 0.552 nan 8.210 nan 0.000 0.466 198 F N 6.281 126.247 119.950 0.025 0.000 2.308 198 F HA 0.356 4.884 4.527 0.001 0.000 0.370 198 F C -0.158 175.709 175.800 0.113 0.000 1.100 198 F CA -0.476 57.573 58.000 0.081 0.000 1.108 198 F CB 0.563 39.635 39.000 0.120 0.000 1.293 198 F HN 0.368 nan 8.300 nan 0.000 0.478 199 D N 6.468 126.810 120.400 -0.095 0.000 2.441 199 D HA 0.263 4.903 4.640 0.000 0.000 0.231 199 D C -1.639 174.670 176.300 0.016 0.000 1.073 199 D CA -0.272 53.720 54.000 -0.013 0.000 0.850 199 D CB 1.290 42.077 40.800 -0.023 0.000 1.062 199 D HN 0.498 nan 8.370 nan 0.000 0.524 200 L N 4.599 125.884 121.223 0.103 0.000 2.366 200 L HA 0.691 5.032 4.340 0.000 0.000 0.266 200 L C 0.340 177.295 176.870 0.142 0.000 1.010 200 L CA -0.275 54.666 54.840 0.168 0.000 0.879 200 L CB 1.225 43.362 42.059 0.129 0.000 1.228 200 L HN 0.398 nan 8.230 nan 0.000 0.439 201 G N 2.128 110.998 108.800 0.117 0.000 2.882 201 G HA2 0.398 4.358 3.960 0.000 0.000 0.164 201 G HA3 0.398 4.358 3.960 0.000 0.000 0.164 201 G C 0.725 175.687 174.900 0.103 0.000 1.429 201 G CA 0.040 45.206 45.100 0.110 0.000 1.059 201 G HN 0.653 nan 8.290 nan 0.000 0.581 202 G N -0.990 107.889 108.800 0.131 0.000 2.394 202 G HA2 0.292 4.252 3.960 0.000 0.000 0.215 202 G HA3 0.292 4.252 3.960 0.000 0.000 0.215 202 G C 1.169 176.097 174.900 0.047 0.000 1.165 202 G CA 1.539 46.717 45.100 0.130 0.000 0.784 202 G HN 1.193 nan 8.290 nan 0.000 0.535 203 G N -0.996 107.833 108.800 0.048 0.000 3.581 203 G HA2 0.392 4.352 3.960 0.000 0.000 0.248 203 G HA3 0.392 4.352 3.960 0.000 0.000 0.248 203 G C 0.256 175.152 174.900 -0.008 0.000 1.037 203 G CA 0.850 45.954 45.100 0.007 0.000 0.902 203 G HN 0.712 nan 8.290 nan 0.000 0.512 204 T N -2.017 112.558 114.554 0.035 0.000 2.907 204 T HA 0.697 5.048 4.350 0.000 0.000 0.292 204 T C -1.630 173.151 174.700 0.135 0.000 1.043 204 T CA -0.980 61.153 62.100 0.056 0.000 1.003 204 T CB 2.674 71.583 68.868 0.068 0.000 1.084 204 T HN 0.129 nan 8.240 nan 0.000 0.483 205 F N 2.037 121.951 119.950 -0.061 0.000 2.445 205 F HA 0.603 5.131 4.527 0.001 0.000 0.348 205 F C -1.537 174.206 175.800 -0.094 0.000 1.125 205 F CA -1.470 56.467 58.000 -0.106 0.000 0.983 205 F CB 1.137 40.071 39.000 -0.109 0.000 1.198 205 F HN 0.584 nan 8.300 nan 0.000 0.436 206 D N 5.161 125.299 120.400 -0.438 0.000 2.505 206 D HA 0.539 5.180 4.640 0.000 0.000 0.249 206 D C -1.072 174.894 176.300 -0.557 0.000 1.082 206 D CA -0.136 53.620 54.000 -0.407 0.000 0.839 206 D CB 2.812 43.571 40.800 -0.069 0.000 1.317 206 D HN 0.235 nan 8.370 nan 0.000 0.497 207 V N 1.581 121.212 119.914 -0.471 0.000 2.483 207 V HA 0.501 4.621 4.120 0.000 0.000 0.297 207 V C -0.333 175.700 176.094 -0.102 0.000 1.027 207 V CA -0.562 61.565 62.300 -0.288 0.000 0.855 207 V CB 1.748 33.402 31.823 -0.283 0.000 0.995 207 V HN 0.485 nan 8.190 nan 0.000 0.424 208 S N 5.583 121.268 115.700 -0.026 0.000 2.561 208 S HA 0.667 5.137 4.470 0.000 0.000 0.303 208 S C -0.522 174.101 174.600 0.039 0.000 1.110 208 S CA -0.454 57.754 58.200 0.013 0.000 1.034 208 S CB 1.629 64.838 63.200 0.015 0.000 1.010 208 S HN 0.558 nan 8.310 nan 0.000 0.482 209 I N 3.861 124.458 120.570 0.044 0.000 2.312 209 I HA 0.337 4.507 4.170 0.000 0.000 0.290 209 I C -0.713 175.432 176.117 0.047 0.000 1.008 209 I CA -0.406 60.922 61.300 0.046 0.000 1.226 209 I CB 0.721 38.751 38.000 0.049 0.000 1.371 209 I HN 0.351 nan 8.210 nan 0.000 0.468 210 L N 5.884 127.139 121.223 0.054 0.000 2.331 210 L HA 0.538 4.878 4.340 0.000 0.000 0.275 210 L C -0.107 176.781 176.870 0.031 0.000 1.022 210 L CA -0.462 54.428 54.840 0.084 0.000 0.812 210 L CB 1.946 44.109 42.059 0.174 0.000 1.257 210 L HN 0.464 nan 8.230 nan 0.000 0.435 211 T N 3.446 118.014 114.554 0.023 0.000 2.815 211 T HA 0.539 4.889 4.350 0.000 0.000 0.289 211 T C -0.231 174.429 174.700 -0.066 0.000 1.000 211 T CA -0.245 61.837 62.100 -0.031 0.000 0.958 211 T CB 0.777 69.633 68.868 -0.020 0.000 0.944 211 T HN 0.258 nan 8.240 nan 0.000 0.442 212 I N 3.192 123.677 120.570 -0.142 0.000 2.306 212 I HA 0.342 4.513 4.170 0.000 0.000 0.288 212 I C 0.398 176.404 176.117 -0.186 0.000 1.036 212 I CA -0.465 60.660 61.300 -0.291 0.000 1.221 212 I CB 1.002 38.722 38.000 -0.466 0.000 1.385 212 I HN 0.525 nan 8.210 nan 0.000 0.472 213 E N 5.062 125.173 120.200 -0.148 0.000 2.102 213 E HA 0.345 4.696 4.350 0.000 0.000 0.263 213 E C 0.142 176.690 176.600 -0.086 0.000 0.894 213 E CA 0.103 56.451 56.400 -0.087 0.000 0.746 213 E CB 0.944 30.616 29.700 -0.046 0.000 1.129 213 E HN 0.756 nan 8.360 nan 0.000 0.416 214 D N 2.890 123.242 120.400 -0.080 0.000 2.697 214 D HA -0.186 4.455 4.640 0.000 0.000 0.238 214 D C 0.949 177.207 176.300 -0.071 0.000 1.152 214 D CA 1.184 55.147 54.000 -0.061 0.000 0.666 214 D CB -2.193 38.587 40.800 -0.034 0.000 1.037 214 D HN 1.127 nan 8.370 nan 0.000 0.423 215 G N -1.409 107.314 108.800 -0.128 0.000 2.363 215 G HA2 -0.208 3.752 3.960 0.000 0.000 0.238 215 G HA3 -0.208 3.752 3.960 0.000 0.000 0.238 215 G C 0.582 175.405 174.900 -0.129 0.000 1.062 215 G CA 0.270 45.299 45.100 -0.118 0.000 0.629 215 G HN 1.605 nan 8.290 nan 0.000 0.514 216 I N 2.137 122.654 120.570 -0.089 0.000 2.436 216 I HA 0.386 4.557 4.170 0.000 0.000 0.289 216 I C 0.362 176.443 176.117 -0.060 0.000 1.083 216 I CA -0.542 60.758 61.300 0.000 0.000 1.372 216 I CB 0.224 38.234 38.000 0.015 0.000 1.408 216 I HN -0.001 nan 8.210 nan 0.000 0.516 217 F N 5.064 125.015 119.950 0.003 0.000 2.389 217 F HA 0.338 4.866 4.527 0.001 0.000 0.337 217 F C 0.695 176.496 175.800 0.002 0.000 1.112 217 F CA -0.272 57.729 58.000 0.002 0.000 1.192 217 F CB 0.698 39.698 39.000 -0.000 0.000 1.185 217 F HN 0.439 nan 8.300 nan 0.000 0.552 218 E N 2.037 122.342 120.200 0.175 0.000 2.302 218 E HA 0.336 4.686 4.350 0.000 0.000 0.263 218 E C -1.857 174.800 176.600 0.095 0.000 0.897 218 E CA -0.483 55.979 56.400 0.103 0.000 0.809 218 E CB 1.630 31.361 29.700 0.053 0.000 1.270 218 E HN 0.399 nan 8.360 nan 0.000 0.410 219 V N 6.077 126.043 119.914 0.086 0.000 2.415 219 V HA 0.082 4.202 4.120 0.000 0.000 0.267 219 V C 1.279 177.405 176.094 0.053 0.000 1.042 219 V CA 0.242 62.584 62.300 0.069 0.000 1.000 219 V CB 0.868 32.725 31.823 0.056 0.000 1.015 219 V HN 0.702 nan 8.190 nan 0.000 0.478 220 K N 2.513 122.941 120.400 0.047 0.000 2.137 220 K HA 0.095 4.416 4.320 0.000 0.000 0.202 220 K C 0.685 177.307 176.600 0.038 0.000 1.052 220 K CA 0.998 57.307 56.287 0.037 0.000 0.961 220 K CB 0.367 32.884 32.500 0.029 0.000 0.741 220 K HN 0.833 nan 8.250 nan 0.000 0.452 221 S N -0.510 115.214 115.700 0.040 0.000 2.587 221 S HA 0.384 4.854 4.470 0.000 0.000 0.269 221 S C -0.806 173.815 174.600 0.035 0.000 1.154 221 S CA -0.999 57.223 58.200 0.037 0.000 0.824 221 S CB 2.033 65.255 63.200 0.036 0.000 1.118 221 S HN 0.108 nan 8.310 nan 0.000 0.462 222 T N -1.632 112.937 114.554 0.024 0.000 2.894 222 T HA 0.946 5.297 4.350 0.000 0.000 0.309 222 T C -0.415 174.264 174.700 -0.035 0.000 1.208 222 T CA -0.335 61.770 62.100 0.008 0.000 1.016 222 T CB 1.091 69.995 68.868 0.061 0.000 1.192 222 T HN 2.104 nan 8.240 nan 0.000 0.491 223 A N 0.171 122.934 122.820 -0.096 0.000 2.536 223 A HA 1.074 5.394 4.320 0.000 0.000 0.293 223 A C 0.074 177.504 177.584 -0.256 0.000 1.119 223 A CA -0.174 51.786 52.037 -0.128 0.000 0.654 223 A CB 0.958 19.915 19.000 -0.072 0.000 1.291 223 A HN 2.488 nan 8.150 nan 0.000 0.439 224 G N -0.816 107.851 108.800 -0.222 0.000 2.320 224 G HA2 0.480 4.441 3.960 0.000 0.000 0.274 224 G HA3 0.480 4.441 3.960 0.000 0.000 0.274 224 G C -2.285 172.603 174.900 -0.020 0.000 1.324 224 G CA 0.216 45.129 45.100 -0.313 0.000 0.957 224 G HN 1.305 nan 8.290 nan 0.000 0.481 225 D N -0.534 119.926 120.400 0.101 0.000 2.736 225 D HA 0.530 5.170 4.640 0.000 0.000 0.243 225 D C 1.462 177.808 176.300 0.076 0.000 1.304 225 D CA 0.384 54.457 54.000 0.121 0.000 0.934 225 D CB 1.467 42.385 40.800 0.197 0.000 1.382 225 D HN 0.669 nan 8.370 nan 0.000 0.571 226 T N -0.022 114.541 114.554 0.015 0.000 3.163 226 T HA -0.038 4.313 4.350 0.000 0.000 0.260 226 T C 0.738 175.265 174.700 -0.289 0.000 1.156 226 T CA 0.815 62.864 62.100 -0.085 0.000 1.072 226 T CB -0.161 68.659 68.868 -0.079 0.000 0.937 226 T HN 0.445 nan 8.240 nan 0.000 0.528 227 H N 0.224 119.308 119.070 0.023 0.000 2.674 227 H HA 0.441 4.997 4.556 0.000 0.000 0.235 227 H C -0.773 174.540 175.328 -0.026 0.000 1.330 227 H CA -0.452 55.592 56.048 -0.006 0.000 1.052 227 H CB 0.474 30.212 29.762 -0.039 0.000 1.954 227 H HN 0.223 nan 8.280 nan 0.000 0.566 228 L N 0.921 122.162 121.223 0.031 0.000 2.528 228 L HA 0.627 4.967 4.340 0.000 0.000 0.267 228 L C -0.869 175.945 176.870 -0.094 0.000 0.961 228 L CA -0.136 54.682 54.840 -0.037 0.000 0.866 228 L CB 1.610 43.675 42.059 0.010 0.000 1.248 228 L HN 0.498 nan 8.230 nan 0.000 0.404 229 G N 1.831 110.473 108.800 -0.262 0.000 2.619 229 G HA2 0.390 4.351 3.960 0.000 0.000 0.305 229 G HA3 0.390 4.351 3.960 0.000 0.000 0.305 229 G C 0.454 174.995 174.900 -0.597 0.000 1.330 229 G CA 0.040 44.977 45.100 -0.272 0.000 0.789 229 G HN 0.644 nan 8.290 nan 0.000 0.487 230 G N -0.505 108.115 108.800 -0.300 0.000 2.499 230 G HA2 -0.099 3.861 3.960 0.000 0.000 0.221 230 G HA3 -0.099 3.861 3.960 0.000 0.000 0.221 230 G C 1.196 176.005 174.900 -0.152 0.000 1.109 230 G CA 1.588 46.578 45.100 -0.184 0.000 0.749 230 G HN 0.634 nan 8.290 nan 0.000 0.568 231 E N 0.642 120.762 120.200 -0.134 0.000 2.106 231 E HA -0.109 4.241 4.350 0.000 0.000 0.192 231 E C 2.007 178.558 176.600 -0.081 0.000 0.984 231 E CA 1.223 57.593 56.400 -0.051 0.000 0.806 231 E CB -0.139 29.546 29.700 -0.025 0.000 0.750 231 E HN 0.456 nan 8.360 nan 0.000 0.458 232 D N 0.179 120.438 120.400 -0.235 0.000 2.178 232 D HA -0.136 4.504 4.640 0.000 0.000 0.202 232 D C 1.489 177.773 176.300 -0.027 0.000 0.974 232 D CA 0.856 54.751 54.000 -0.175 0.000 0.841 232 D CB -0.115 40.532 40.800 -0.254 0.000 0.953 232 D HN 0.117 nan 8.370 nan 0.000 0.478 233 F N 1.294 121.295 119.950 0.085 0.000 2.163 233 F HA -0.046 4.481 4.527 0.001 0.000 0.297 233 F C 2.049 177.953 175.800 0.173 0.000 1.094 233 F CA 0.540 58.603 58.000 0.105 0.000 1.290 233 F CB -0.910 38.257 39.000 0.279 0.000 1.017 233 F HN -0.094 nan 8.300 nan 0.000 0.483 234 D N 0.259 120.855 120.400 0.327 0.000 2.104 234 D HA -0.184 4.456 4.640 0.000 0.000 0.194 234 D C 1.880 178.303 176.300 0.204 0.000 0.994 234 D CA 1.284 55.444 54.000 0.265 0.000 0.830 234 D CB -0.818 40.092 40.800 0.182 0.000 0.959 234 D HN 0.394 nan 8.370 nan 0.000 0.452 235 N N 0.578 119.358 118.700 0.134 0.000 2.061 235 N HA -0.156 4.584 4.740 0.000 0.000 0.193 235 N C 1.853 177.424 175.510 0.102 0.000 1.030 235 N CA 0.691 53.800 53.050 0.097 0.000 0.856 235 N CB 0.061 38.576 38.487 0.048 0.000 1.023 235 N HN 0.091 nan 8.380 nan 0.000 0.424 236 R N 0.840 121.396 120.500 0.093 0.000 2.105 236 R HA -0.057 4.283 4.340 0.000 0.000 0.239 236 R C 2.118 178.467 176.300 0.082 0.000 1.135 236 R CA 1.031 57.160 56.100 0.047 0.000 0.967 236 R CB -0.500 29.784 30.300 -0.026 0.000 0.861 236 R HN 0.430 nan 8.270 nan 0.000 0.442 237 M N -0.090 119.612 119.600 0.169 0.000 2.099 237 M HA -0.136 4.344 4.480 0.000 0.000 0.262 237 M C 2.374 178.849 176.300 0.292 0.000 1.067 237 M CA 1.328 56.768 55.300 0.233 0.000 1.124 237 M CB -0.340 32.498 32.600 0.397 0.000 1.353 237 M HN -0.127 nan 8.290 nan 0.000 0.410 238 V N 1.230 121.313 119.914 0.281 0.000 2.231 238 V HA -0.343 3.777 4.120 0.000 0.000 0.248 238 V C 2.034 178.242 176.094 0.191 0.000 1.054 238 V CA 2.099 64.556 62.300 0.261 0.000 1.015 238 V CB -1.045 30.878 31.823 0.166 0.000 0.638 238 V HN 0.523 nan 8.190 nan 0.000 0.444 239 N N -0.548 118.226 118.700 0.123 0.000 2.094 239 N HA -0.273 4.467 4.740 0.000 0.000 0.191 239 N C 1.882 177.439 175.510 0.078 0.000 1.023 239 N CA 2.072 55.169 53.050 0.079 0.000 0.857 239 N CB -0.380 38.138 38.487 0.052 0.000 1.013 239 N HN 0.722 nan 8.380 nan 0.000 0.426 240 H N 0.435 119.483 119.070 -0.037 0.000 2.319 240 H HA -0.082 4.474 4.556 0.000 0.000 0.299 240 H C 1.664 176.939 175.328 -0.088 0.000 1.092 240 H CA 1.701 57.665 56.048 -0.141 0.000 1.302 240 H CB -0.380 29.189 29.762 -0.320 0.000 1.373 240 H HN 0.086 nan 8.280 nan 0.000 0.497 241 F N -0.125 119.826 119.950 0.003 0.000 2.325 241 F HA 0.011 4.538 4.527 0.000 0.000 0.299 241 F C 2.470 178.300 175.800 0.050 0.000 1.090 241 F CA 0.661 58.707 58.000 0.078 0.000 1.392 241 F CB -0.412 38.794 39.000 0.344 0.000 1.053 241 F HN 0.216 nan 8.300 nan 0.000 0.521 242 I N -0.384 120.276 120.570 0.150 0.000 2.179 242 I HA -0.314 3.857 4.170 0.000 0.000 0.242 242 I C 2.616 178.763 176.117 0.049 0.000 1.088 242 I CA 1.225 62.545 61.300 0.032 0.000 1.357 242 I CB -0.625 37.374 38.000 -0.001 0.000 1.051 242 I HN 0.089 nan 8.210 nan 0.000 0.409 243 A N 0.308 123.143 122.820 0.025 0.000 1.908 243 A HA -0.293 4.027 4.320 0.000 0.000 0.218 243 A C 2.267 179.865 177.584 0.022 0.000 1.181 243 A CA 2.135 54.178 52.037 0.010 0.000 0.627 243 A CB -0.676 18.318 19.000 -0.009 0.000 0.818 243 A HN 0.539 nan 8.150 nan 0.000 0.445 244 E N -1.535 118.680 120.200 0.025 0.000 2.106 244 E HA -0.188 4.162 4.350 0.000 0.000 0.192 244 E C 1.742 178.424 176.600 0.137 0.000 0.984 244 E CA 1.157 57.609 56.400 0.086 0.000 0.806 244 E CB -0.291 29.502 29.700 0.156 0.000 0.750 244 E HN 0.574 nan 8.360 nan 0.000 0.458 245 F N 1.609 121.556 119.950 -0.004 0.000 2.134 245 F HA -0.099 4.428 4.527 0.001 0.000 0.299 245 F C 2.256 178.037 175.800 -0.032 0.000 1.097 245 F CA 1.683 59.632 58.000 -0.085 0.000 1.264 245 F CB 0.011 38.778 39.000 -0.387 0.000 1.001 245 F HN -0.103 nan 8.300 nan 0.000 0.479 246 K N -0.046 120.439 120.400 0.141 0.000 2.283 246 K HA -0.175 4.145 4.320 0.000 0.000 0.202 246 K C 2.331 178.923 176.600 -0.014 0.000 1.048 246 K CA 0.911 57.237 56.287 0.065 0.000 0.948 246 K CB -0.046 32.483 32.500 0.047 0.000 0.742 246 K HN 0.243 nan 8.250 nan 0.000 0.458 247 R N 0.442 120.917 120.500 -0.042 0.000 2.075 247 R HA -0.002 4.338 4.340 0.000 0.000 0.220 247 R C 1.698 177.913 176.300 -0.142 0.000 1.118 247 R CA 1.122 57.184 56.100 -0.064 0.000 0.986 247 R CB 0.161 30.439 30.300 -0.037 0.000 0.884 247 R HN -0.005 nan 8.270 nan 0.000 0.439 248 K N -1.130 119.107 120.400 -0.271 0.000 2.167 248 K HA -0.064 4.256 4.320 0.000 0.000 0.203 248 K C 1.006 177.214 176.600 -0.653 0.000 1.052 248 K CA 1.273 57.268 56.287 -0.488 0.000 0.956 248 K CB 0.167 32.260 32.500 -0.679 0.000 0.735 248 K HN 0.441 nan 8.250 nan 0.000 0.451 249 H N -0.675 118.233 119.070 -0.269 0.000 2.893 249 H HA 0.224 4.780 4.556 0.000 0.000 0.270 249 H C -0.319 174.940 175.328 -0.116 0.000 1.095 249 H CA -0.418 55.467 56.048 -0.270 0.000 1.186 249 H CB 0.884 30.288 29.762 -0.596 0.000 1.562 249 H HN -0.123 nan 8.280 nan 0.000 0.536 250 K N 0.368 120.763 120.400 -0.008 0.000 3.088 250 K HA -0.197 4.123 4.320 0.000 0.000 0.273 250 K C -0.697 175.949 176.600 0.077 0.000 1.111 250 K CA 0.599 56.903 56.287 0.028 0.000 0.803 250 K CB -1.631 30.884 32.500 0.024 0.000 1.226 250 K HN 0.347 nan 8.250 nan 0.000 0.485 251 K N 0.949 121.424 120.400 0.125 0.000 2.376 251 K HA 0.239 4.559 4.320 0.000 0.000 0.257 251 K C -0.950 175.684 176.600 0.057 0.000 0.939 251 K CA -0.654 55.725 56.287 0.153 0.000 0.809 251 K CB 1.552 34.254 32.500 0.337 0.000 1.121 251 K HN 0.057 nan 8.250 nan 0.000 0.425 252 D N 3.147 123.496 120.400 -0.085 0.000 2.313 252 D HA 0.122 4.762 4.640 0.000 0.000 0.239 252 D C 0.651 176.686 176.300 -0.441 0.000 1.142 252 D CA -0.471 53.431 54.000 -0.163 0.000 0.847 252 D CB 0.656 41.407 40.800 -0.081 0.000 1.082 252 D HN 0.586 nan 8.370 nan 0.000 0.480 253 I N 0.633 120.884 120.570 -0.531 0.000 3.883 253 I HA 0.131 4.301 4.170 0.000 0.000 0.326 253 I C 1.102 177.036 176.117 -0.304 0.000 1.283 253 I CA -0.358 60.525 61.300 -0.694 0.000 1.161 253 I CB 0.245 37.761 38.000 -0.806 0.000 1.012 253 I HN 0.105 nan 8.210 nan 0.000 0.421 254 S N 2.509 118.092 115.700 -0.194 0.000 2.380 254 S HA -0.256 4.215 4.470 0.000 0.000 0.229 254 S C 1.788 176.360 174.600 -0.047 0.000 1.043 254 S CA 2.466 60.611 58.200 -0.092 0.000 1.038 254 S CB -0.327 62.839 63.200 -0.057 0.000 0.872 254 S HN 0.829 nan 8.310 nan 0.000 0.456 255 E N 2.171 122.350 120.200 -0.035 0.000 2.072 255 E HA -0.079 4.272 4.350 0.000 0.000 0.191 255 E C 0.862 177.487 176.600 0.041 0.000 0.985 255 E CA 0.769 57.179 56.400 0.016 0.000 0.801 255 E CB -0.502 29.222 29.700 0.040 0.000 0.750 255 E HN 0.299 nan 8.360 nan 0.000 0.452 256 N N 1.299 120.035 118.700 0.060 0.000 2.410 256 N HA -0.025 4.715 4.740 0.000 0.000 0.281 256 N C -0.174 175.364 175.510 0.046 0.000 1.241 256 N CA 0.066 53.174 53.050 0.096 0.000 0.998 256 N CB 0.457 39.073 38.487 0.215 0.000 1.376 256 N HN 0.032 nan 8.380 nan 0.000 0.490 257 K N 2.220 122.649 120.400 0.049 0.000 2.160 257 K HA -0.154 4.166 4.320 0.000 0.000 0.206 257 K C 1.797 178.424 176.600 0.045 0.000 1.047 257 K CA 1.083 57.398 56.287 0.047 0.000 0.930 257 K CB -0.025 32.510 32.500 0.059 0.000 0.720 257 K HN 0.493 nan 8.250 nan 0.000 0.450 258 R N 0.213 120.741 120.500 0.046 0.000 2.066 258 R HA -0.063 4.277 4.340 0.000 0.000 0.232 258 R C 2.118 178.435 176.300 0.028 0.000 1.131 258 R CA 1.387 57.511 56.100 0.041 0.000 0.955 258 R CB -0.279 30.045 30.300 0.040 0.000 0.851 258 R HN 0.198 nan 8.270 nan 0.000 0.432 259 A N 0.593 123.425 122.820 0.020 0.000 1.865 259 A HA -0.139 4.181 4.320 0.000 0.000 0.217 259 A C 2.300 179.860 177.584 -0.041 0.000 1.191 259 A CA 1.877 53.899 52.037 -0.024 0.000 0.623 259 A CB -0.814 18.152 19.000 -0.057 0.000 0.826 259 A HN 0.236 nan 8.150 nan 0.000 0.444 260 V N 0.069 119.963 119.914 -0.034 0.000 2.295 260 V HA -0.285 3.835 4.120 0.000 0.000 0.246 260 V C 2.623 178.731 176.094 0.023 0.000 1.049 260 V CA 2.340 64.632 62.300 -0.013 0.000 1.024 260 V CB -0.867 30.954 31.823 -0.003 0.000 0.648 260 V HN 0.534 nan 8.190 nan 0.000 0.447 261 R N -0.505 120.015 120.500 0.033 0.000 2.148 261 R HA -0.043 4.297 4.340 0.000 0.000 0.227 261 R C 2.458 178.781 176.300 0.038 0.000 1.103 261 R CA 0.912 57.039 56.100 0.045 0.000 0.983 261 R CB -0.237 30.097 30.300 0.057 0.000 0.874 261 R HN 0.478 nan 8.270 nan 0.000 0.451 262 R N 0.098 120.617 120.500 0.031 0.000 2.127 262 R HA -0.009 4.331 4.340 0.000 0.000 0.217 262 R C 2.137 178.459 176.300 0.037 0.000 1.074 262 R CA 0.499 56.617 56.100 0.031 0.000 0.991 262 R CB -0.235 30.083 30.300 0.029 0.000 0.895 262 R HN 0.101 nan 8.270 nan 0.000 0.450 263 L N 1.508 122.754 121.223 0.039 0.000 2.056 263 L HA -0.120 4.220 4.340 0.000 0.000 0.207 263 L C 2.443 179.365 176.870 0.087 0.000 1.078 263 L CA 1.698 56.577 54.840 0.065 0.000 0.749 263 L CB -0.474 41.620 42.059 0.058 0.000 0.901 263 L HN -0.022 nan 8.230 nan 0.000 0.433 264 R N -1.200 119.350 120.500 0.082 0.000 2.091 264 R HA -0.170 4.170 4.340 0.000 0.000 0.238 264 R C 2.000 178.346 176.300 0.077 0.000 1.136 264 R CA 2.068 58.224 56.100 0.095 0.000 0.959 264 R CB -0.459 29.886 30.300 0.076 0.000 0.856 264 R HN 0.417 nan 8.270 nan 0.000 0.437 265 T N 0.490 115.073 114.554 0.048 0.000 2.788 265 T HA -0.106 4.244 4.350 0.000 0.000 0.268 265 T C 1.736 176.454 174.700 0.029 0.000 1.044 265 T CA 1.311 63.429 62.100 0.030 0.000 1.139 265 T CB -0.208 68.668 68.868 0.013 0.000 0.867 265 T HN 0.471 nan 8.240 nan 0.000 0.454 266 A N 0.373 123.210 122.820 0.029 0.000 1.930 266 A HA -0.083 4.237 4.320 0.000 0.000 0.217 266 A C 2.685 180.282 177.584 0.022 0.000 1.175 266 A CA 1.271 53.310 52.037 0.004 0.000 0.627 266 A CB -1.202 17.786 19.000 -0.020 0.000 0.815 266 A HN 0.617 nan 8.150 nan 0.000 0.443 267 C N -0.937 118.412 119.300 0.082 0.000 2.462 267 C HA -0.078 4.382 4.460 0.000 0.000 0.278 267 C C 2.682 177.744 174.990 0.120 0.000 1.253 267 C CA 1.143 60.255 59.018 0.156 0.000 1.713 267 C CB -0.944 26.953 27.740 0.263 0.000 2.049 267 C HN 0.692 nan 8.230 nan 0.000 0.477 268 E N 1.036 121.301 120.200 0.108 0.000 2.130 268 E HA -0.249 4.101 4.350 0.000 0.000 0.196 268 E C 2.324 178.952 176.600 0.047 0.000 0.998 268 E CA 1.314 57.771 56.400 0.095 0.000 0.806 268 E CB -0.366 29.387 29.700 0.088 0.000 0.738 268 E HN 0.615 nan 8.360 nan 0.000 0.459 269 R N -0.180 120.336 120.500 0.026 0.000 2.062 269 R HA -0.047 4.294 4.340 0.000 0.000 0.229 269 R C 2.344 178.627 176.300 -0.028 0.000 1.128 269 R CA 1.252 57.350 56.100 -0.004 0.000 0.960 269 R CB -0.285 30.008 30.300 -0.011 0.000 0.855 269 R HN 0.125 nan 8.270 nan 0.000 0.432 270 A N 1.596 124.402 122.820 -0.023 0.000 1.933 270 A HA -0.212 4.108 4.320 0.000 0.000 0.218 270 A C 2.092 179.607 177.584 -0.115 0.000 1.175 270 A CA 1.677 53.687 52.037 -0.045 0.000 0.628 270 A CB -0.528 18.473 19.000 0.001 0.000 0.814 270 A HN 0.425 nan 8.150 nan 0.000 0.444 271 K N -0.278 120.040 120.400 -0.137 0.000 2.063 271 K HA -0.183 4.137 4.320 0.000 0.000 0.208 271 K C 2.245 178.706 176.600 -0.232 0.000 1.048 271 K CA 1.487 57.579 56.287 -0.325 0.000 0.928 271 K CB -0.215 32.195 32.500 -0.149 0.000 0.713 271 K HN 0.473 nan 8.250 nan 0.000 0.442 272 R N -0.027 120.411 120.500 -0.104 0.000 2.081 272 R HA -0.098 4.243 4.340 0.000 0.000 0.235 272 R C 2.463 178.712 176.300 -0.084 0.000 1.131 272 R CA 2.032 58.088 56.100 -0.073 0.000 0.960 272 R CB -0.611 29.663 30.300 -0.043 0.000 0.856 272 R HN 0.476 nan 8.270 nan 0.000 0.436 273 T N -0.742 113.761 114.554 -0.085 0.000 2.995 273 T HA -0.034 4.317 4.350 0.000 0.000 0.269 273 T C 1.738 176.386 174.700 -0.087 0.000 1.091 273 T CA 0.539 62.595 62.100 -0.073 0.000 1.128 273 T CB -0.057 68.775 68.868 -0.060 0.000 0.891 273 T HN -0.028 nan 8.240 nan 0.000 0.492 274 L N 1.581 122.720 121.223 -0.140 0.000 2.376 274 L HA 0.227 4.567 4.340 0.000 0.000 0.219 274 L C 2.438 179.241 176.870 -0.112 0.000 1.133 274 L CA 0.870 55.616 54.840 -0.156 0.000 0.816 274 L CB -0.851 41.010 42.059 -0.330 0.000 0.933 274 L HN 0.261 nan 8.230 nan 0.000 0.449 275 S N -1.946 113.693 115.700 -0.101 0.000 2.603 275 S HA 0.050 4.520 4.470 0.000 0.000 0.220 275 S C 1.680 176.256 174.600 -0.040 0.000 0.967 275 S CA 0.706 58.870 58.200 -0.060 0.000 0.920 275 S CB 0.197 63.368 63.200 -0.050 0.000 0.773 275 S HN 0.444 nan 8.310 nan 0.000 0.529 276 S N -0.244 115.431 115.700 -0.041 0.000 3.325 276 S HA 0.216 4.686 4.470 0.000 0.000 0.254 276 S C 0.684 175.269 174.600 -0.024 0.000 1.084 276 S CA -0.378 57.805 58.200 -0.029 0.000 0.786 276 S CB 0.193 63.377 63.200 -0.028 0.000 0.849 276 S HN 0.343 nan 8.310 nan 0.000 0.483 277 S N 1.811 117.493 115.700 -0.029 0.000 2.672 277 S HA 0.360 4.830 4.470 0.000 0.000 0.276 277 S C 1.096 175.685 174.600 -0.018 0.000 1.207 277 S CA 0.127 58.314 58.200 -0.022 0.000 1.002 277 S CB 1.113 64.297 63.200 -0.025 0.000 0.998 277 S HN 0.468 nan 8.310 nan 0.000 0.542 278 T N -0.110 114.440 114.554 -0.007 0.000 3.107 278 T HA 0.238 4.588 4.350 0.000 0.000 0.249 278 T C 0.276 174.982 174.700 0.011 0.000 1.096 278 T CA -0.132 61.971 62.100 0.005 0.000 1.012 278 T CB -0.457 68.416 68.868 0.010 0.000 0.977 278 T HN 0.759 nan 8.240 nan 0.000 0.527 279 Q N -0.253 119.547 119.800 0.002 0.000 2.426 279 Q HA 0.724 5.064 4.340 0.000 0.000 0.278 279 Q C -2.094 173.903 176.000 -0.006 0.000 1.007 279 Q CA -1.491 54.318 55.803 0.010 0.000 0.850 279 Q CB 1.745 30.494 28.738 0.020 0.000 1.427 279 Q HN 0.166 nan 8.270 nan 0.000 0.391 280 A N 1.100 123.920 122.820 -0.000 0.000 2.475 280 A HA 0.808 5.128 4.320 0.000 0.000 0.301 280 A C -0.828 176.744 177.584 -0.021 0.000 1.059 280 A CA -0.402 51.622 52.037 -0.021 0.000 0.710 280 A CB 2.070 21.049 19.000 -0.036 0.000 1.288 280 A HN 0.896 nan 8.150 nan 0.000 0.408 281 S N 1.303 116.967 115.700 -0.061 0.000 2.525 281 S HA 0.746 5.216 4.470 0.000 0.000 0.290 281 S C -0.419 174.079 174.600 -0.169 0.000 1.152 281 S CA -0.625 57.511 58.200 -0.106 0.000 1.072 281 S CB 1.005 64.134 63.200 -0.119 0.000 1.027 281 S HN 0.497 nan 8.310 nan 0.000 0.500 282 I N 2.458 122.874 120.570 -0.258 0.000 2.328 282 I HA 0.396 4.566 4.170 0.000 0.000 0.287 282 I C 0.238 176.127 176.117 -0.380 0.000 1.012 282 I CA -0.066 61.032 61.300 -0.337 0.000 1.195 282 I CB 0.864 38.518 38.000 -0.577 0.000 1.350 282 I HN 0.887 nan 8.210 nan 0.000 0.464 283 E N 8.518 128.510 120.200 -0.346 0.000 2.186 283 E HA 0.509 4.859 4.350 0.000 0.000 0.255 283 E C -1.498 174.983 176.600 -0.197 0.000 0.881 283 E CA -0.420 55.664 56.400 -0.527 0.000 0.752 283 E CB 1.366 30.665 29.700 -0.668 0.000 1.176 283 E HN 0.521 nan 8.360 nan 0.000 0.421 284 I N 3.724 124.327 120.570 0.056 0.000 2.478 284 I HA 0.233 4.403 4.170 0.000 0.000 0.287 284 I C -0.465 175.846 176.117 0.324 0.000 1.042 284 I CA -0.920 60.485 61.300 0.175 0.000 1.067 284 I CB 1.829 39.939 38.000 0.183 0.000 1.233 284 I HN 0.299 nan 8.210 nan 0.000 0.431 285 D N 4.948 125.494 120.400 0.243 0.000 2.308 285 D HA 0.139 4.779 4.640 0.000 0.000 0.251 285 D C 0.180 176.560 176.300 0.135 0.000 1.127 285 D CA 0.325 54.449 54.000 0.207 0.000 0.876 285 D CB 1.439 42.330 40.800 0.152 0.000 1.176 285 D HN 0.557 nan 8.370 nan 0.000 0.446 286 S N 1.081 116.848 115.700 0.111 0.000 3.436 286 S HA -0.214 4.257 4.470 0.000 0.000 0.393 286 S C 0.986 175.635 174.600 0.082 0.000 0.914 286 S CA -0.143 58.103 58.200 0.077 0.000 1.317 286 S CB -0.869 62.356 63.200 0.041 0.000 0.920 286 S HN 0.505 nan 8.310 nan 0.000 0.564 287 L N 1.195 122.486 121.223 0.114 0.000 2.023 287 L HA 0.305 4.645 4.340 0.000 0.000 0.205 287 L C 0.508 177.398 176.870 0.033 0.000 1.073 287 L CA 1.825 56.690 54.840 0.040 0.000 0.745 287 L CB -0.002 42.040 42.059 -0.029 0.000 0.900 287 L HN 0.669 nan 8.230 nan 0.000 0.435 288 Y N 0.502 120.734 120.300 -0.113 0.000 2.373 288 Y HA 0.409 4.959 4.550 0.000 0.000 0.336 288 Y C 0.528 176.436 175.900 0.013 0.000 0.979 288 Y CA -1.086 56.960 58.100 -0.089 0.000 1.080 288 Y CB 1.010 39.367 38.460 -0.172 0.000 1.190 288 Y HN 0.546 nan 8.280 nan 0.000 0.446 289 E N 2.408 122.408 120.200 -0.334 0.000 3.229 289 E HA -0.292 4.059 4.350 0.000 0.000 0.354 289 E C 0.380 176.931 176.600 -0.083 0.000 1.487 289 E CA 1.271 57.524 56.400 -0.246 0.000 1.617 289 E CB -1.336 28.229 29.700 -0.226 0.000 1.768 289 E HN 0.898 nan 8.360 nan 0.000 0.497 290 G N 0.652 109.426 108.800 -0.044 0.000 3.690 290 G HA2 0.432 4.392 3.960 0.000 0.000 0.283 290 G HA3 0.432 4.392 3.960 0.000 0.000 0.283 290 G C 0.130 175.031 174.900 0.002 0.000 1.057 290 G CA -0.294 44.796 45.100 -0.017 0.000 0.821 290 G HN 0.198 nan 8.290 nan 0.000 0.526 291 I N 1.892 122.481 120.570 0.033 0.000 2.452 291 I HA 0.128 4.298 4.170 0.000 0.000 0.287 291 I C -0.627 175.554 176.117 0.106 0.000 1.079 291 I CA -0.495 60.818 61.300 0.021 0.000 1.387 291 I CB 0.980 38.971 38.000 -0.017 0.000 1.404 291 I HN -0.050 nan 8.210 nan 0.000 0.522 292 D N 6.747 127.174 120.400 0.045 0.000 2.277 292 D HA 0.133 4.773 4.640 0.000 0.000 0.249 292 D C -0.522 175.953 176.300 0.292 0.000 1.134 292 D CA -0.061 53.996 54.000 0.095 0.000 0.863 292 D CB 1.372 42.043 40.800 -0.215 0.000 1.143 292 D HN 0.193 nan 8.370 nan 0.000 0.458 293 F N 4.044 124.182 119.950 0.313 0.000 2.335 293 F HA 0.198 4.725 4.527 0.000 0.000 0.365 293 F C -1.182 174.919 175.800 0.502 0.000 1.122 293 F CA -0.943 57.294 58.000 0.396 0.000 1.151 293 F CB -0.033 39.181 39.000 0.357 0.000 1.282 293 F HN 0.140 nan 8.300 nan 0.000 0.513 294 Y N 4.097 124.344 120.300 -0.088 0.000 2.345 294 Y HA 0.532 5.082 4.550 0.000 0.000 0.331 294 Y C 0.554 176.255 175.900 -0.331 0.000 0.959 294 Y CA -0.887 57.094 58.100 -0.198 0.000 1.204 294 Y CB 1.462 39.891 38.460 -0.052 0.000 1.135 294 Y HN 0.589 nan 8.280 nan 0.000 0.477 295 T N 1.085 115.428 114.554 -0.352 0.000 2.612 295 T HA 0.815 5.165 4.350 0.000 0.000 0.296 295 T C -1.282 173.306 174.700 -0.185 0.000 1.148 295 T CA -0.215 61.717 62.100 -0.280 0.000 1.077 295 T CB 1.077 69.677 68.868 -0.447 0.000 1.591 295 T HN 0.601 nan 8.240 nan 0.000 0.479 296 S N -0.057 115.632 115.700 -0.018 0.000 2.595 296 S HA 0.710 5.180 4.470 0.000 0.000 0.270 296 S C -1.975 172.766 174.600 0.235 0.000 1.145 296 S CA -0.874 57.359 58.200 0.055 0.000 0.825 296 S CB 0.635 63.845 63.200 0.017 0.000 1.107 296 S HN 0.875 nan 8.310 nan 0.000 0.461 297 I N 0.150 120.855 120.570 0.225 0.000 2.934 297 I HA 0.819 4.989 4.170 0.000 0.000 0.306 297 I C 0.164 176.357 176.117 0.126 0.000 1.110 297 I CA -0.794 60.647 61.300 0.235 0.000 1.019 297 I CB 1.790 39.977 38.000 0.311 0.000 1.227 297 I HN 0.922 nan 8.210 nan 0.000 0.434 298 T N -1.090 113.526 114.554 0.103 0.000 2.952 298 T HA 0.497 4.848 4.350 0.000 0.000 0.286 298 T C 0.786 175.545 174.700 0.097 0.000 1.024 298 T CA -0.710 61.434 62.100 0.074 0.000 1.029 298 T CB 1.917 70.818 68.868 0.056 0.000 1.094 298 T HN 0.800 nan 8.240 nan 0.000 0.515 299 R N 0.477 121.027 120.500 0.083 0.000 2.096 299 R HA -0.068 4.272 4.340 0.000 0.000 0.235 299 R C 2.444 178.838 176.300 0.156 0.000 1.127 299 R CA 1.553 57.731 56.100 0.131 0.000 0.968 299 R CB -0.981 29.368 30.300 0.082 0.000 0.861 299 R HN 0.837 nan 8.270 nan 0.000 0.440 300 A N 1.295 124.167 122.820 0.086 0.000 1.873 300 A HA -0.198 4.123 4.320 0.000 0.000 0.218 300 A C 2.207 179.810 177.584 0.031 0.000 1.193 300 A CA 1.390 53.459 52.037 0.053 0.000 0.629 300 A CB -0.606 18.412 19.000 0.029 0.000 0.826 300 A HN 0.267 nan 8.150 nan 0.000 0.447 301 R N -1.835 118.679 120.500 0.024 0.000 2.073 301 R HA -0.150 4.190 4.340 0.000 0.000 0.234 301 R C 2.034 178.298 176.300 -0.060 0.000 1.134 301 R CA 1.734 57.806 56.100 -0.047 0.000 0.952 301 R CB -0.826 29.438 30.300 -0.061 0.000 0.850 301 R HN 0.628 nan 8.270 nan 0.000 0.433 302 F N 2.264 122.158 119.950 -0.094 0.000 2.095 302 F HA -0.218 4.309 4.527 0.000 0.000 0.298 302 F C 1.992 177.743 175.800 -0.081 0.000 1.104 302 F CA 1.777 59.731 58.000 -0.075 0.000 1.232 302 F CB -0.239 38.768 39.000 0.011 0.000 0.987 302 F HN 0.054 nan 8.300 nan 0.000 0.475 303 E N -0.180 119.984 120.200 -0.060 0.000 2.118 303 E HA -0.283 4.067 4.350 0.000 0.000 0.195 303 E C 2.192 178.634 176.600 -0.263 0.000 0.992 303 E CA 1.430 57.772 56.400 -0.098 0.000 0.804 303 E CB -0.360 29.399 29.700 0.099 0.000 0.741 303 E HN 0.625 nan 8.360 nan 0.000 0.458 304 E N 0.834 120.914 120.200 -0.199 0.000 2.110 304 E HA -0.185 4.165 4.350 0.000 0.000 0.193 304 E C 2.116 178.542 176.600 -0.291 0.000 0.988 304 E CA 0.618 56.897 56.400 -0.202 0.000 0.804 304 E CB 0.028 29.643 29.700 -0.142 0.000 0.745 304 E HN 0.218 nan 8.360 nan 0.000 0.458 305 L N 0.373 121.378 121.223 -0.364 0.000 2.083 305 L HA -0.175 4.165 4.340 0.000 0.000 0.209 305 L C 1.293 177.886 176.870 -0.463 0.000 1.083 305 L CA 1.378 55.993 54.840 -0.375 0.000 0.752 305 L CB -0.253 41.582 42.059 -0.373 0.000 0.899 305 L HN 0.133 nan 8.230 nan 0.000 0.433 306 N N -0.803 117.433 118.700 -0.773 0.000 2.214 306 N HA 0.196 4.936 4.740 0.000 0.000 0.214 306 N C 1.471 176.337 175.510 -1.074 0.000 1.132 306 N CA 0.460 52.886 53.050 -1.040 0.000 0.856 306 N CB 0.472 37.886 38.487 -1.789 0.000 1.020 306 N HN 0.156 nan 8.380 nan 0.000 0.509 307 A N 2.080 124.524 122.820 -0.626 0.000 1.881 307 A HA -0.310 4.010 4.320 0.000 0.000 0.219 307 A C 1.932 179.386 177.584 -0.216 0.000 1.215 307 A CA 2.241 54.078 52.037 -0.334 0.000 0.648 307 A CB -0.712 18.173 19.000 -0.191 0.000 0.832 307 A HN 0.534 nan 8.150 nan 0.000 0.455 308 D N -0.449 119.839 120.400 -0.187 0.000 2.149 308 D HA -0.163 4.477 4.640 0.000 0.000 0.198 308 D C 1.761 178.013 176.300 -0.080 0.000 0.990 308 D CA 1.460 55.397 54.000 -0.105 0.000 0.839 308 D CB -0.540 40.205 40.800 -0.091 0.000 0.948 308 D HN 0.298 nan 8.370 nan 0.000 0.460 309 L N -0.097 121.043 121.223 -0.138 0.000 2.005 309 L HA -0.060 4.281 4.340 0.000 0.000 0.207 309 L C 2.511 179.438 176.870 0.095 0.000 1.072 309 L CA 1.107 55.932 54.840 -0.025 0.000 0.744 309 L CB -1.083 40.983 42.059 0.012 0.000 0.895 309 L HN -0.071 nan 8.230 nan 0.000 0.433 310 F N 0.047 119.927 119.950 -0.118 0.000 2.069 310 F HA -0.205 4.323 4.527 0.000 0.000 0.298 310 F C 2.791 178.539 175.800 -0.087 0.000 1.113 310 F CA 1.419 59.331 58.000 -0.147 0.000 1.214 310 F CB -1.177 37.695 39.000 -0.214 0.000 0.978 310 F HN 0.127 nan 8.300 nan 0.000 0.474 311 R N 0.412 120.989 120.500 0.129 0.000 2.083 311 R HA -0.132 4.208 4.340 0.000 0.000 0.237 311 R C 2.437 178.753 176.300 0.027 0.000 1.137 311 R CA 1.598 57.730 56.100 0.053 0.000 0.951 311 R CB -1.001 29.313 30.300 0.023 0.000 0.851 311 R HN 0.350 nan 8.270 nan 0.000 0.434 312 G N -0.759 108.055 108.800 0.023 0.000 2.501 312 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 312 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 312 G C 1.171 176.083 174.900 0.020 0.000 1.114 312 G CA 1.137 46.247 45.100 0.017 0.000 0.757 312 G HN 0.358 nan 8.290 nan 0.000 0.559 313 T N 1.173 115.726 114.554 -0.001 0.000 2.803 313 T HA -0.052 4.299 4.350 0.000 0.000 0.269 313 T C 2.303 177.091 174.700 0.147 0.000 1.052 313 T CA 0.694 62.768 62.100 -0.044 0.000 1.136 313 T CB -0.132 68.712 68.868 -0.041 0.000 0.864 313 T HN 0.248 nan 8.240 nan 0.000 0.467 314 L N 0.623 121.859 121.223 0.022 0.000 2.291 314 L HA -0.044 4.296 4.340 0.000 0.000 0.214 314 L C 2.401 179.192 176.870 -0.132 0.000 1.120 314 L CA 0.897 55.641 54.840 -0.160 0.000 0.799 314 L CB -0.530 41.316 42.059 -0.356 0.000 0.925 314 L HN 0.258 nan 8.230 nan 0.000 0.446 315 D N 0.657 121.051 120.400 -0.011 0.000 2.104 315 D HA -0.154 4.486 4.640 0.000 0.000 0.194 315 D C -0.459 175.875 176.300 0.057 0.000 0.994 315 D CA 1.460 55.472 54.000 0.020 0.000 0.830 315 D CB -1.117 39.708 40.800 0.041 0.000 0.959 315 D HN 0.305 nan 8.370 nan 0.000 0.452 316 P HA -0.077 nan 4.420 nan 0.000 0.218 316 P C 1.796 179.145 177.300 0.082 0.000 1.149 316 P CA 0.554 63.722 63.100 0.113 0.000 0.817 316 P CB 0.135 31.954 31.700 0.199 0.000 0.785 317 V N 0.264 120.245 119.914 0.112 0.000 2.307 317 V HA -0.233 3.887 4.120 0.000 0.000 0.245 317 V C 2.259 178.410 176.094 0.095 0.000 1.045 317 V CA 1.780 64.150 62.300 0.116 0.000 1.024 317 V CB -1.144 30.719 31.823 0.066 0.000 0.651 317 V HN 0.187 nan 8.190 nan 0.000 0.449 318 E N 0.269 120.483 120.200 0.024 0.000 2.085 318 E HA -0.300 4.050 4.350 0.000 0.000 0.194 318 E C 2.219 178.879 176.600 0.101 0.000 0.994 318 E CA 1.498 57.970 56.400 0.121 0.000 0.801 318 E CB -0.179 29.584 29.700 0.105 0.000 0.743 318 E HN 0.420 nan 8.360 nan 0.000 0.453 319 K N 1.491 121.933 120.400 0.069 0.000 2.057 319 K HA -0.114 4.206 4.320 0.000 0.000 0.207 319 K C 1.902 178.536 176.600 0.057 0.000 1.049 319 K CA 1.555 57.875 56.287 0.055 0.000 0.931 319 K CB -0.477 32.046 32.500 0.038 0.000 0.714 319 K HN 0.078 nan 8.250 nan 0.000 0.440 320 A N 0.888 123.747 122.820 0.064 0.000 1.902 320 A HA -0.112 4.208 4.320 0.000 0.000 0.217 320 A C 2.053 179.688 177.584 0.085 0.000 1.181 320 A CA 1.471 53.547 52.037 0.065 0.000 0.623 320 A CB -0.640 18.401 19.000 0.069 0.000 0.818 320 A HN 0.295 nan 8.150 nan 0.000 0.443 321 L N -0.333 120.962 121.223 0.121 0.000 1.989 321 L HA -0.169 4.171 4.340 0.000 0.000 0.211 321 L C 2.581 179.501 176.870 0.083 0.000 1.071 321 L CA 2.244 57.158 54.840 0.123 0.000 0.749 321 L CB -1.445 40.713 42.059 0.164 0.000 0.890 321 L HN 0.545 nan 8.230 nan 0.000 0.431 322 R N -0.000 120.545 120.500 0.076 0.000 2.112 322 R HA -0.224 4.116 4.340 0.000 0.000 0.242 322 R C 1.867 178.194 176.300 0.044 0.000 1.137 322 R CA 2.237 58.370 56.100 0.055 0.000 0.944 322 R CB -0.144 30.187 30.300 0.052 0.000 0.857 322 R HN 0.383 nan 8.270 nan 0.000 0.435 323 D N -0.204 120.222 120.400 0.043 0.000 2.144 323 D HA -0.105 4.535 4.640 0.000 0.000 0.200 323 D C 1.583 177.904 176.300 0.034 0.000 0.978 323 D CA 1.439 55.460 54.000 0.034 0.000 0.833 323 D CB -0.205 40.613 40.800 0.031 0.000 0.961 323 D HN 0.421 nan 8.370 nan 0.000 0.470 324 A N 0.115 122.959 122.820 0.041 0.000 2.168 324 A HA -0.034 4.286 4.320 0.000 0.000 0.215 324 A C 0.735 178.338 177.584 0.032 0.000 1.152 324 A CA 0.492 52.551 52.037 0.037 0.000 0.716 324 A CB -0.151 18.875 19.000 0.043 0.000 0.794 324 A HN 0.090 nan 8.150 nan 0.000 0.465 325 K N -1.859 118.562 120.400 0.035 0.000 3.181 325 K HA -0.107 4.213 4.320 0.000 0.000 0.269 325 K C -0.920 175.698 176.600 0.030 0.000 1.097 325 K CA 0.711 57.016 56.287 0.030 0.000 0.783 325 K CB -2.167 30.346 32.500 0.023 0.000 1.267 325 K HN 0.542 nan 8.250 nan 0.000 0.484 326 L N -0.681 120.567 121.223 0.041 0.000 2.371 326 L HA 0.540 4.880 4.340 0.000 0.000 0.262 326 L C 0.058 176.961 176.870 0.054 0.000 1.006 326 L CA -1.289 53.576 54.840 0.042 0.000 0.818 326 L CB 2.057 44.141 42.059 0.041 0.000 1.354 326 L HN 0.093 nan 8.230 nan 0.000 0.415 327 D N 0.033 120.461 120.400 0.047 0.000 2.332 327 D HA 0.242 4.882 4.640 0.000 0.000 0.252 327 D C 0.768 177.109 176.300 0.069 0.000 1.050 327 D CA -0.445 53.577 54.000 0.037 0.000 0.970 327 D CB 1.456 42.264 40.800 0.014 0.000 1.141 327 D HN 0.387 nan 8.370 nan 0.000 0.485 328 K N 0.059 120.477 120.400 0.029 0.000 2.127 328 K HA -0.175 4.145 4.320 0.000 0.000 0.208 328 K C 1.826 178.537 176.600 0.185 0.000 1.047 328 K CA 1.664 58.013 56.287 0.104 0.000 0.927 328 K CB -0.290 32.091 32.500 -0.199 0.000 0.716 328 K HN 0.492 nan 8.250 nan 0.000 0.450 329 S N 0.923 116.675 115.700 0.086 0.000 2.481 329 S HA -0.130 4.340 4.470 0.000 0.000 0.231 329 S C 1.754 176.423 174.600 0.115 0.000 0.996 329 S CA 0.702 58.956 58.200 0.090 0.000 0.942 329 S CB -0.077 63.150 63.200 0.045 0.000 0.768 329 S HN 0.329 nan 8.310 nan 0.000 0.520 330 Q N 0.668 120.528 119.800 0.099 0.000 2.432 330 Q HA 0.238 4.578 4.340 0.000 0.000 0.205 330 Q C 0.141 176.132 176.000 -0.015 0.000 0.945 330 Q CA 0.090 55.940 55.803 0.078 0.000 0.924 330 Q CB -0.282 28.479 28.738 0.038 0.000 1.016 330 Q HN 0.861 nan 8.270 nan 0.000 0.503 331 I N -2.387 118.205 120.570 0.037 0.000 2.352 331 I HA 0.110 4.281 4.170 0.000 0.000 0.290 331 I C 0.565 176.695 176.117 0.021 0.000 1.036 331 I CA -0.016 61.249 61.300 -0.058 0.000 1.336 331 I CB 0.747 38.743 38.000 -0.006 0.000 1.407 331 I HN -0.009 nan 8.210 nan 0.000 0.497 332 H N 2.945 121.994 119.070 -0.035 0.000 2.343 332 H HA 0.193 4.749 4.556 0.000 0.000 0.303 332 H C -0.175 175.103 175.328 -0.085 0.000 1.068 332 H CA 0.537 56.555 56.048 -0.049 0.000 1.359 332 H CB 0.324 30.063 29.762 -0.039 0.000 1.402 332 H HN 0.642 nan 8.280 nan 0.000 0.515 333 D N 0.498 120.899 120.400 0.002 0.000 2.619 333 D HA 0.362 5.003 4.640 0.000 0.000 0.241 333 D C -0.704 175.504 176.300 -0.153 0.000 1.087 333 D CA -0.362 53.589 54.000 -0.081 0.000 0.851 333 D CB 3.075 43.838 40.800 -0.062 0.000 1.474 333 D HN 0.073 nan 8.370 nan 0.000 0.478 334 I N 1.848 122.292 120.570 -0.210 0.000 2.411 334 I HA 0.190 4.360 4.170 0.000 0.000 0.284 334 I C -0.096 175.902 176.117 -0.197 0.000 1.012 334 I CA -1.023 60.134 61.300 -0.239 0.000 1.119 334 I CB 2.028 39.807 38.000 -0.369 0.000 1.261 334 I HN 0.041 nan 8.210 nan 0.000 0.448 335 V N 6.970 126.811 119.914 -0.122 0.000 2.483 335 V HA 0.580 4.700 4.120 0.000 0.000 0.295 335 V C -0.587 175.523 176.094 0.027 0.000 1.035 335 V CA -0.522 61.706 62.300 -0.120 0.000 0.896 335 V CB 1.817 33.579 31.823 -0.101 0.000 0.986 335 V HN 0.565 nan 8.190 nan 0.000 0.447 336 L N 6.092 127.339 121.223 0.040 0.000 2.276 336 L HA 0.649 4.989 4.340 0.000 0.000 0.286 336 L C -0.479 176.495 176.870 0.172 0.000 1.061 336 L CA -0.415 54.510 54.840 0.142 0.000 0.807 336 L CB 1.528 43.642 42.059 0.090 0.000 1.177 336 L HN 0.565 nan 8.230 nan 0.000 0.429 337 V N 1.543 121.576 119.914 0.198 0.000 2.876 337 V HA 0.901 5.021 4.120 0.000 0.000 0.312 337 V C 0.154 176.330 176.094 0.137 0.000 1.085 337 V CA -0.577 61.808 62.300 0.141 0.000 0.945 337 V CB 1.790 33.675 31.823 0.105 0.000 1.017 337 V HN 0.969 nan 8.190 nan 0.000 0.428 338 G N 2.168 111.027 108.800 0.097 0.000 2.907 338 G HA2 0.201 4.161 3.960 0.000 0.000 0.686 338 G HA3 0.201 4.161 3.960 0.000 0.000 0.686 338 G C 0.669 175.624 174.900 0.091 0.000 1.115 338 G CA -0.087 45.069 45.100 0.094 0.000 0.760 338 G HN 1.472 nan 8.290 nan 0.000 0.620 339 G N 0.331 109.165 108.800 0.057 0.000 2.462 339 G HA2 -0.014 3.946 3.960 0.000 0.000 0.220 339 G HA3 -0.014 3.946 3.960 0.000 0.000 0.220 339 G C 2.000 176.949 174.900 0.083 0.000 1.121 339 G CA 2.015 47.133 45.100 0.030 0.000 0.758 339 G HN 1.317 nan 8.290 nan 0.000 0.559 340 S N 0.272 116.059 115.700 0.144 0.000 2.453 340 S HA -0.097 4.373 4.470 0.000 0.000 0.231 340 S C 2.586 177.292 174.600 0.177 0.000 1.005 340 S CA 1.546 59.879 58.200 0.221 0.000 0.949 340 S CB -0.304 63.101 63.200 0.342 0.000 0.774 340 S HN 0.727 nan 8.310 nan 0.000 0.510 341 T N 0.290 114.947 114.554 0.171 0.000 3.098 341 T HA 0.042 4.392 4.350 0.000 0.000 0.266 341 T C 1.428 176.169 174.700 0.067 0.000 1.145 341 T CA 0.482 62.680 62.100 0.162 0.000 1.092 341 T CB -0.298 68.708 68.868 0.230 0.000 0.908 341 T HN 0.286 nan 8.240 nan 0.000 0.526 342 R N 0.325 120.857 120.500 0.052 0.000 2.328 342 R HA 0.240 4.580 4.340 0.000 0.000 0.207 342 R C 0.342 176.637 176.300 -0.010 0.000 1.056 342 R CA 0.238 56.348 56.100 0.017 0.000 1.016 342 R CB -0.399 29.908 30.300 0.011 0.000 0.872 342 R HN 0.490 nan 8.270 nan 0.000 0.471 343 I N 2.066 122.623 120.570 -0.022 0.000 2.517 343 I HA 0.020 4.190 4.170 0.000 0.000 0.285 343 I C -1.514 174.533 176.117 -0.117 0.000 1.106 343 I CA -1.839 59.416 61.300 -0.076 0.000 1.402 343 I CB 1.127 39.033 38.000 -0.156 0.000 1.399 343 I HN -0.209 nan 8.210 nan 0.000 0.535 344 P HA -0.240 nan 4.420 nan 0.000 0.214 344 P C 1.526 178.760 177.300 -0.110 0.000 1.163 344 P CA 1.245 64.302 63.100 -0.072 0.000 0.889 344 P CB 0.179 31.858 31.700 -0.034 0.000 0.790 345 K N -0.328 119.985 120.400 -0.145 0.000 2.211 345 K HA -0.124 4.196 4.320 0.000 0.000 0.204 345 K C 1.843 178.287 176.600 -0.261 0.000 1.047 345 K CA 1.425 57.608 56.287 -0.173 0.000 0.935 345 K CB -1.029 31.389 32.500 -0.138 0.000 0.728 345 K HN 0.011 nan 8.250 nan 0.000 0.452 346 I N 0.900 121.243 120.570 -0.378 0.000 2.286 346 I HA -0.192 3.979 4.170 0.000 0.000 0.245 346 I C 2.146 178.147 176.117 -0.193 0.000 1.104 346 I CA 1.318 62.431 61.300 -0.312 0.000 1.397 346 I CB -1.020 36.812 38.000 -0.280 0.000 1.072 346 I HN 0.370 nan 8.210 nan 0.000 0.417 347 Q N 0.576 120.284 119.800 -0.154 0.000 2.079 347 Q HA -0.229 4.111 4.340 0.000 0.000 0.200 347 Q C 2.253 178.198 176.000 -0.092 0.000 0.974 347 Q CA 1.436 57.166 55.803 -0.122 0.000 0.840 347 Q CB -0.124 28.564 28.738 -0.084 0.000 0.898 347 Q HN 0.426 nan 8.270 nan 0.000 0.430 348 K N 0.777 121.131 120.400 -0.077 0.000 1.991 348 K HA -0.204 4.116 4.320 0.000 0.000 0.212 348 K C 2.074 178.658 176.600 -0.026 0.000 1.049 348 K CA 1.042 57.304 56.287 -0.042 0.000 0.932 348 K CB -0.169 32.309 32.500 -0.035 0.000 0.717 348 K HN 0.056 nan 8.250 nan 0.000 0.441 349 L N 1.638 122.835 121.223 -0.044 0.000 2.089 349 L HA -0.201 4.139 4.340 0.000 0.000 0.213 349 L C 2.171 179.048 176.870 0.012 0.000 1.079 349 L CA 1.509 56.339 54.840 -0.017 0.000 0.758 349 L CB -0.436 41.598 42.059 -0.041 0.000 0.891 349 L HN 0.325 nan 8.230 nan 0.000 0.433 350 L N -1.749 119.449 121.223 -0.042 0.000 2.095 350 L HA -0.202 4.138 4.340 0.000 0.000 0.204 350 L C 2.534 179.522 176.870 0.198 0.000 1.080 350 L CA 1.110 55.959 54.840 0.014 0.000 0.759 350 L CB -0.150 41.766 42.059 -0.238 0.000 0.914 350 L HN 0.404 nan 8.230 nan 0.000 0.439 351 Q N -0.271 119.584 119.800 0.092 0.000 2.050 351 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 351 Q C 1.734 177.810 176.000 0.127 0.000 0.980 351 Q CA 1.836 57.706 55.803 0.112 0.000 0.840 351 Q CB -0.080 28.679 28.738 0.035 0.000 0.898 351 Q HN 0.482 nan 8.270 nan 0.000 0.424 352 D N 0.248 120.700 120.400 0.087 0.000 2.133 352 D HA -0.184 4.456 4.640 0.000 0.000 0.195 352 D C 1.485 177.826 176.300 0.067 0.000 0.997 352 D CA 0.955 54.993 54.000 0.063 0.000 0.840 352 D CB -0.355 40.476 40.800 0.053 0.000 0.947 352 D HN 0.145 nan 8.370 nan 0.000 0.452 353 F N -0.057 119.862 119.950 -0.053 0.000 2.171 353 F HA -0.092 4.435 4.527 0.000 0.000 0.300 353 F C 1.354 176.966 175.800 -0.313 0.000 1.090 353 F CA 0.968 58.859 58.000 -0.181 0.000 1.293 353 F CB -0.141 38.727 39.000 -0.221 0.000 1.013 353 F HN -0.165 nan 8.300 nan 0.000 0.486 354 F N 1.397 121.367 119.950 0.034 0.000 2.798 354 F HA 0.215 4.742 4.527 0.000 0.000 0.291 354 F C 0.497 176.256 175.800 -0.067 0.000 1.174 354 F CA -0.233 57.737 58.000 -0.050 0.000 1.392 354 F CB -1.476 37.543 39.000 0.031 0.000 0.966 354 F HN -0.024 nan 8.300 nan 0.000 0.509 355 N N 0.481 119.175 118.700 -0.010 0.000 2.714 355 N HA -0.239 4.501 4.740 0.000 0.000 0.252 355 N C 1.180 176.704 175.510 0.023 0.000 1.014 355 N CA 0.388 53.429 53.050 -0.015 0.000 0.735 355 N CB -1.146 37.311 38.487 -0.049 0.000 0.924 355 N HN 0.643 nan 8.380 nan 0.000 0.540 356 G N -0.829 107.998 108.800 0.045 0.000 2.176 356 G HA2 -0.401 3.559 3.960 0.000 0.000 0.253 356 G HA3 -0.401 3.559 3.960 0.000 0.000 0.253 356 G C 0.141 175.060 174.900 0.033 0.000 0.979 356 G CA 0.458 45.577 45.100 0.032 0.000 0.641 356 G HN 0.593 nan 8.290 nan 0.000 0.530 357 K N 1.446 121.882 120.400 0.061 0.000 2.485 357 K HA 0.469 4.789 4.320 0.000 0.000 0.277 357 K C 0.840 177.433 176.600 -0.011 0.000 0.990 357 K CA 0.753 57.057 56.287 0.028 0.000 0.994 357 K CB 0.094 32.619 32.500 0.042 0.000 0.906 357 K HN 0.588 nan 8.250 nan 0.000 0.488 358 E N 3.646 123.824 120.200 -0.036 0.000 2.360 358 E HA 0.147 4.497 4.350 0.000 0.000 0.269 358 E C -0.644 175.899 176.600 -0.095 0.000 1.022 358 E CA -0.457 55.910 56.400 -0.056 0.000 0.887 358 E CB 0.389 30.058 29.700 -0.052 0.000 0.990 358 E HN 0.337 nan 8.360 nan 0.000 0.426 359 L N 2.995 124.159 121.223 -0.100 0.000 2.312 359 L HA 0.241 4.581 4.340 0.000 0.000 0.281 359 L C 0.443 177.215 176.870 -0.163 0.000 1.070 359 L CA -0.873 53.885 54.840 -0.137 0.000 0.805 359 L CB 1.486 43.476 42.059 -0.116 0.000 1.174 359 L HN 0.636 nan 8.230 nan 0.000 0.434 360 N N 4.384 122.933 118.700 -0.251 0.000 2.411 360 N HA 0.184 4.924 4.740 0.000 0.000 0.259 360 N C 0.117 175.453 175.510 -0.290 0.000 1.103 360 N CA 0.011 52.812 53.050 -0.415 0.000 0.954 360 N CB 0.848 38.854 38.487 -0.802 0.000 1.085 360 N HN 0.574 nan 8.380 nan 0.000 0.485 361 K N -0.811 119.529 120.400 -0.100 0.000 3.017 361 K HA 0.080 4.400 4.320 0.000 0.000 0.178 361 K C 0.463 177.127 176.600 0.106 0.000 1.103 361 K CA -0.314 56.005 56.287 0.053 0.000 1.084 361 K CB -0.393 32.111 32.500 0.007 0.000 0.711 361 K HN 0.263 nan 8.250 nan 0.000 0.416 362 S N 0.363 116.165 115.700 0.170 0.000 2.414 362 S HA 0.108 4.578 4.470 0.000 0.000 0.227 362 S C 0.954 175.590 174.600 0.060 0.000 1.022 362 S CA 0.017 58.282 58.200 0.110 0.000 0.958 362 S CB -0.494 62.776 63.200 0.116 0.000 0.797 362 S HN 0.361 nan 8.310 nan 0.000 0.493 363 I N 3.095 123.689 120.570 0.040 0.000 2.395 363 I HA 0.181 4.352 4.170 0.000 0.000 0.289 363 I C -0.269 175.830 176.117 -0.031 0.000 1.023 363 I CA -0.710 60.507 61.300 -0.138 0.000 1.350 363 I CB 0.478 38.149 38.000 -0.548 0.000 1.409 363 I HN 0.059 nan 8.210 nan 0.000 0.507 364 N N 9.153 127.842 118.700 -0.018 0.000 2.315 364 N HA -0.052 4.688 4.740 0.000 0.000 0.270 364 N C -1.328 174.187 175.510 0.009 0.000 1.329 364 N CA -0.672 52.380 53.050 0.002 0.000 0.860 364 N CB 0.552 39.038 38.487 -0.002 0.000 1.095 364 N HN 0.423 nan 8.380 nan 0.000 0.487 365 P HA -0.170 nan 4.420 nan 0.000 0.218 365 P C 0.359 177.683 177.300 0.041 0.000 1.146 365 P CA 1.277 64.413 63.100 0.060 0.000 0.813 365 P CB 0.305 32.054 31.700 0.083 0.000 0.778 366 D N -0.772 119.636 120.400 0.013 0.000 2.340 366 D HA -0.055 4.585 4.640 0.000 0.000 0.220 366 D C 1.257 177.557 176.300 -0.001 0.000 1.039 366 D CA 0.414 54.412 54.000 -0.004 0.000 0.866 366 D CB -0.520 40.245 40.800 -0.058 0.000 0.913 366 D HN 0.285 nan 8.370 nan 0.000 0.523 367 E N -0.225 119.980 120.200 0.008 0.000 2.539 367 E HA 0.313 4.663 4.350 0.000 0.000 0.215 367 E C 1.764 178.393 176.600 0.049 0.000 0.965 367 E CA 0.215 56.632 56.400 0.028 0.000 1.019 367 E CB 0.588 30.311 29.700 0.037 0.000 1.059 367 E HN 0.233 nan 8.360 nan 0.000 0.496 368 A N 1.288 124.111 122.820 0.005 0.000 1.883 368 A HA -0.172 4.148 4.320 0.000 0.000 0.217 368 A C 2.407 179.998 177.584 0.011 0.000 1.186 368 A CA 1.404 53.414 52.037 -0.046 0.000 0.624 368 A CB -0.718 18.262 19.000 -0.032 0.000 0.822 368 A HN 0.107 nan 8.150 nan 0.000 0.444 369 V N -0.155 119.770 119.914 0.018 0.000 2.295 369 V HA -0.250 3.870 4.120 0.000 0.000 0.246 369 V C 3.066 179.172 176.094 0.020 0.000 1.049 369 V CA 2.008 64.312 62.300 0.006 0.000 1.024 369 V CB -1.419 30.396 31.823 -0.014 0.000 0.648 369 V HN 0.631 nan 8.190 nan 0.000 0.447 370 A N -0.910 121.929 122.820 0.031 0.000 1.908 370 A HA -0.293 4.027 4.320 0.000 0.000 0.218 370 A C 2.176 179.790 177.584 0.051 0.000 1.181 370 A CA 2.226 54.277 52.037 0.024 0.000 0.627 370 A CB -0.854 18.156 19.000 0.018 0.000 0.818 370 A HN 0.609 nan 8.150 nan 0.000 0.445 371 Y N 0.726 120.991 120.300 -0.057 0.000 2.097 371 Y HA -0.155 4.396 4.550 0.000 0.000 0.282 371 Y C 2.561 178.426 175.900 -0.058 0.000 1.152 371 Y CA 1.671 59.735 58.100 -0.060 0.000 1.136 371 Y CB -0.842 37.559 38.460 -0.098 0.000 0.975 371 Y HN 0.239 nan 8.280 nan 0.000 0.498 372 G N -0.813 108.110 108.800 0.206 0.000 2.408 372 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 372 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 372 G C 1.801 176.710 174.900 0.014 0.000 1.150 372 G CA 0.870 46.030 45.100 0.101 0.000 0.776 372 G HN 0.597 nan 8.290 nan 0.000 0.542 373 A N 1.085 123.901 122.820 -0.006 0.000 1.969 373 A HA 0.341 4.661 4.320 0.000 0.000 0.218 373 A C 2.781 180.340 177.584 -0.042 0.000 1.169 373 A CA 1.994 54.009 52.037 -0.037 0.000 0.635 373 A CB -0.639 18.339 19.000 -0.037 0.000 0.810 373 A HN 0.694 nan 8.150 nan 0.000 0.445 374 A N -0.387 122.410 122.820 -0.039 0.000 1.902 374 A HA -0.013 4.307 4.320 0.000 0.000 0.217 374 A C 2.225 179.769 177.584 -0.067 0.000 1.181 374 A CA 1.846 53.856 52.037 -0.044 0.000 0.623 374 A CB -0.928 18.028 19.000 -0.073 0.000 0.818 374 A HN 0.383 nan 8.150 nan 0.000 0.443 375 V N -0.175 119.677 119.914 -0.104 0.000 2.295 375 V HA -0.283 3.837 4.120 0.000 0.000 0.246 375 V C 2.741 178.706 176.094 -0.215 0.000 1.049 375 V CA 2.345 64.503 62.300 -0.237 0.000 1.024 375 V CB -0.857 30.884 31.823 -0.136 0.000 0.648 375 V HN 0.690 nan 8.190 nan 0.000 0.447 376 Q N 0.696 120.426 119.800 -0.117 0.000 2.096 376 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 376 Q C 2.099 178.046 176.000 -0.089 0.000 0.982 376 Q CA 2.280 58.027 55.803 -0.094 0.000 0.850 376 Q CB -0.660 28.034 28.738 -0.073 0.000 0.901 376 Q HN 0.602 nan 8.270 nan 0.000 0.422 377 A N 0.189 122.963 122.820 -0.076 0.000 1.902 377 A HA -0.037 4.283 4.320 0.000 0.000 0.217 377 A C 2.299 179.850 177.584 -0.055 0.000 1.181 377 A CA 1.872 53.878 52.037 -0.051 0.000 0.623 377 A CB -1.214 17.766 19.000 -0.032 0.000 0.818 377 A HN 0.527 nan 8.150 nan 0.000 0.443 378 A N 0.777 123.542 122.820 -0.093 0.000 1.865 378 A HA -0.155 4.165 4.320 0.000 0.000 0.217 378 A C 2.187 179.702 177.584 -0.115 0.000 1.191 378 A CA 1.772 53.748 52.037 -0.101 0.000 0.623 378 A CB -0.870 17.935 19.000 -0.325 0.000 0.826 378 A HN 1.101 nan 8.150 nan 0.000 0.444 379 I N -3.067 117.406 120.570 -0.162 0.000 2.493 379 I HA -0.099 4.071 4.170 0.000 0.000 0.254 379 I C 1.718 177.801 176.117 -0.056 0.000 1.160 379 I CA 1.241 62.476 61.300 -0.108 0.000 1.445 379 I CB -0.226 37.709 38.000 -0.108 0.000 1.086 379 I HN 0.113 nan 8.210 nan 0.000 0.433 380 L N 1.150 122.342 121.223 -0.051 0.000 2.551 380 L HA 0.132 4.472 4.340 0.000 0.000 0.228 380 L C 1.022 177.881 176.870 -0.019 0.000 1.153 380 L CA 0.785 55.606 54.840 -0.031 0.000 0.851 380 L CB -0.843 41.197 42.059 -0.031 0.000 0.959 380 L HN 0.316 nan 8.230 nan 0.000 0.451 381 S N 0.000 115.690 115.700 -0.017 0.000 2.498 381 S HA 0.000 4.470 4.470 0.000 0.000 0.327 381 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 381 S CB 0.000 63.201 63.200 0.002 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517