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 2i9t_1_A DATA FIRST_RESID 17 DATA SEQUENCE HAPYVEIIEQ PKQRGMRFRY KCEGRSAGSI PGERSTDTTK THPTIKINGY DATA SEQUENCE TGPGTVRISL VTKDPPHRPH PHELVGKDCR DGYYEADLCP DRSIHSFQNL DATA SEQUENCE GIQCVKKRDL EQAISQRIQT NNNPFHVPIE EQRGDYDLNA VRLCFQVTVR DATA SEQUENCE DPAGRPLLLT PVLSHPIFDN RAPNTAELKI CRVNRNSGSC LGGDEIFLLC DATA SEQUENCE DKVQKEDIEV YFTGPGWEAR GSFSQADVHR QVAIVFRTPP YADPSLQAPV DATA SEQUENCE RVSMQLRRPS DRELSEPMEF QYLPD 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 17 H HA 0.000 nan 4.556 nan 0.000 0.296 17 H C 0.000 175.378 175.328 0.084 0.000 0.993 17 H CA 0.000 56.090 56.048 0.069 0.000 1.023 17 H CB 0.000 29.812 29.762 0.083 0.000 1.292 18 A N 4.118 126.865 122.820 -0.123 0.000 2.488 18 A HA 0.380 4.701 4.320 0.002 0.000 0.249 18 A C -2.034 175.629 177.584 0.133 0.000 1.083 18 A CA -0.699 51.334 52.037 -0.007 0.000 0.768 18 A CB -0.487 18.471 19.000 -0.070 0.000 1.017 18 A HN 0.480 nan 8.150 nan 0.000 0.496 19 P HA 0.362 nan 4.420 nan 0.000 0.272 19 P C -1.198 176.171 177.300 0.115 0.000 1.223 19 P CA 0.313 63.459 63.100 0.078 0.000 0.784 19 P CB 0.446 32.184 31.700 0.062 0.000 0.923 20 Y N -1.170 119.167 120.300 0.061 0.000 2.581 20 Y HA 0.614 5.165 4.550 0.002 0.000 0.345 20 Y C -0.981 174.940 175.900 0.035 0.000 1.036 20 Y CA -1.692 56.435 58.100 0.044 0.000 1.042 20 Y CB 0.529 39.024 38.460 0.058 0.000 1.289 20 Y HN 0.063 nan 8.280 nan 0.000 0.471 21 V N 2.370 122.430 119.914 0.244 0.000 2.546 21 V HA 0.306 4.427 4.120 0.002 0.000 0.284 21 V C -0.352 175.871 176.094 0.216 0.000 1.050 21 V CA -0.459 61.925 62.300 0.139 0.000 0.981 21 V CB 1.154 33.027 31.823 0.085 0.000 0.990 21 V HN 0.856 nan 8.190 nan 0.000 0.474 22 E N 4.654 124.924 120.200 0.117 0.000 2.246 22 E HA 0.431 4.782 4.350 0.002 0.000 0.266 22 E C -1.198 175.394 176.600 -0.012 0.000 0.880 22 E CA -0.731 55.739 56.400 0.117 0.000 0.762 22 E CB 1.616 31.436 29.700 0.200 0.000 1.180 22 E HN 0.633 nan 8.360 nan 0.000 0.416 23 I N 7.174 127.725 120.570 -0.032 0.000 2.363 23 I HA 0.101 4.272 4.170 0.002 0.000 0.292 23 I C 1.232 177.330 176.117 -0.032 0.000 1.075 23 I CA 0.097 61.347 61.300 -0.084 0.000 1.333 23 I CB 0.533 38.507 38.000 -0.043 0.000 1.415 23 I HN 0.640 nan 8.210 nan 0.000 0.502 24 I N 2.123 122.667 120.570 -0.042 0.000 3.956 24 I HA 0.321 4.492 4.170 0.002 0.000 0.333 24 I C 0.337 176.439 176.117 -0.025 0.000 1.302 24 I CA 0.286 61.572 61.300 -0.024 0.000 1.122 24 I CB 0.318 38.303 38.000 -0.026 0.000 1.013 24 I HN 0.428 nan 8.210 nan 0.000 0.405 25 E N 2.179 122.365 120.200 -0.023 0.000 2.649 25 E HA 0.221 4.572 4.350 0.002 0.000 0.310 25 E C -0.812 175.789 176.600 0.002 0.000 1.036 25 E CA -0.426 55.966 56.400 -0.013 0.000 0.772 25 E CB 0.620 30.323 29.700 0.003 0.000 1.513 25 E HN 0.156 nan 8.360 nan 0.000 0.384 26 Q N 3.431 123.204 119.800 -0.044 0.000 2.479 26 Q HA 0.180 4.521 4.340 0.002 0.000 0.267 26 Q C -1.960 174.046 176.000 0.010 0.000 1.071 26 Q CA -1.092 54.682 55.803 -0.049 0.000 0.935 26 Q CB 0.058 28.638 28.738 -0.262 0.000 1.295 26 Q HN 0.461 nan 8.270 nan 0.000 0.476 27 P HA 0.084 nan 4.420 nan 0.000 0.278 27 P C -0.802 176.533 177.300 0.059 0.000 1.238 27 P CA -0.377 62.770 63.100 0.079 0.000 0.794 27 P CB 0.634 32.393 31.700 0.099 0.000 0.955 28 K N 2.047 122.483 120.400 0.060 0.000 2.382 28 K HA 0.063 4.384 4.320 0.002 0.000 0.275 28 K C 1.044 177.712 176.600 0.112 0.000 1.009 28 K CA -0.100 56.226 56.287 0.065 0.000 0.970 28 K CB 0.593 33.126 32.500 0.055 0.000 0.934 28 K HN 0.322 nan 8.250 nan 0.000 0.479 29 Q N 1.264 121.152 119.800 0.146 0.000 2.172 29 Q HA -0.052 4.289 4.340 0.002 0.000 0.200 29 Q C 0.012 176.187 176.000 0.291 0.000 0.964 29 Q CA 1.284 57.235 55.803 0.247 0.000 0.855 29 Q CB 0.288 29.212 28.738 0.310 0.000 0.918 29 Q HN 0.559 nan 8.270 nan 0.000 0.444 30 R N -2.868 117.742 120.500 0.184 0.000 2.855 30 R HA 0.535 4.876 4.340 0.002 0.000 0.266 30 R C 0.016 176.369 176.300 0.089 0.000 1.034 30 R CA -0.111 56.078 56.100 0.147 0.000 0.944 30 R CB 1.680 32.036 30.300 0.093 0.000 1.219 30 R HN 0.138 nan 8.270 nan 0.000 0.474 31 G N 0.598 109.436 108.800 0.064 0.000 2.493 31 G HA2 -0.243 3.718 3.960 0.002 0.000 0.206 31 G HA3 -0.243 3.718 3.960 0.002 0.000 0.206 31 G C 0.052 174.982 174.900 0.050 0.000 1.109 31 G CA 0.092 45.219 45.100 0.046 0.000 0.689 31 G HN 0.514 nan 8.290 nan 0.000 0.516 32 M N 2.907 122.553 119.600 0.076 0.000 2.242 32 M HA 0.571 5.052 4.480 0.002 0.000 0.344 32 M C 0.652 177.004 176.300 0.088 0.000 1.140 32 M CA -0.391 54.965 55.300 0.093 0.000 1.160 32 M CB 0.582 33.258 32.600 0.128 0.000 1.491 32 M HN 0.527 nan 8.290 nan 0.000 0.459 33 R N 3.630 124.184 120.500 0.089 0.000 2.562 33 R HA 0.467 4.808 4.340 0.002 0.000 0.298 33 R C -1.604 174.816 176.300 0.199 0.000 0.961 33 R CA -0.806 55.324 56.100 0.049 0.000 0.881 33 R CB 0.776 31.089 30.300 0.022 0.000 1.159 33 R HN 0.424 nan 8.270 nan 0.000 0.450 34 F N 2.060 121.968 119.950 -0.071 0.000 2.538 34 F HA 0.260 4.788 4.527 0.002 0.000 0.371 34 F C 1.054 176.756 175.800 -0.164 0.000 1.087 34 F CA -0.466 57.433 58.000 -0.169 0.000 1.250 34 F CB 0.279 39.093 39.000 -0.309 0.000 1.110 34 F HN 0.351 nan 8.300 nan 0.000 0.570 35 R N 2.632 123.151 120.500 0.032 0.000 2.532 35 R HA 0.353 4.694 4.340 0.002 0.000 0.295 35 R C -0.992 175.287 176.300 -0.037 0.000 0.968 35 R CA -0.956 55.166 56.100 0.037 0.000 0.916 35 R CB 1.395 31.733 30.300 0.064 0.000 1.124 35 R HN 0.416 nan 8.270 nan 0.000 0.463 36 Y N 1.534 121.835 120.300 0.001 0.000 2.379 36 Y HA -0.046 4.505 4.550 0.002 0.000 0.337 36 Y C 1.854 177.747 175.900 -0.012 0.000 1.238 36 Y CA 0.211 58.307 58.100 -0.007 0.000 1.405 36 Y CB 0.637 39.100 38.460 0.005 0.000 1.310 36 Y HN 0.561 nan 8.280 nan 0.000 0.569 37 K N 0.930 121.414 120.400 0.140 0.000 2.059 37 K HA -0.262 4.059 4.320 0.002 0.000 0.212 37 K C 2.016 178.659 176.600 0.072 0.000 1.050 37 K CA 2.304 58.633 56.287 0.070 0.000 0.927 37 K CB -0.504 32.028 32.500 0.053 0.000 0.714 37 K HN 0.968 nan 8.250 nan 0.000 0.447 38 C N 0.808 120.161 119.300 0.089 0.000 2.410 38 C HA -0.044 4.418 4.460 0.002 0.000 0.281 38 C C 1.724 176.742 174.990 0.046 0.000 1.318 38 C CA 0.813 59.862 59.018 0.051 0.000 1.776 38 C CB -1.125 26.631 27.740 0.027 0.000 1.942 38 C HN 0.436 nan 8.230 nan 0.000 0.508 39 E N 1.408 121.651 120.200 0.072 0.000 2.515 39 E HA 0.337 4.688 4.350 0.002 0.000 0.201 39 E C 1.305 177.930 176.600 0.042 0.000 1.071 39 E CA 0.478 56.914 56.400 0.059 0.000 0.880 39 E CB -0.461 29.291 29.700 0.086 0.000 0.828 39 E HN 0.958 nan 8.360 nan 0.000 0.540 40 G N 0.806 109.627 108.800 0.035 0.000 2.661 40 G HA2 -0.219 3.742 3.960 0.002 0.000 0.685 40 G HA3 -0.219 3.742 3.960 0.002 0.000 0.685 40 G C 0.189 175.102 174.900 0.020 0.000 1.298 40 G CA -0.570 44.545 45.100 0.024 0.000 0.855 40 G HN -0.010 nan 8.290 nan 0.000 0.560 41 R N -0.160 120.348 120.500 0.015 0.000 2.093 41 R HA 0.071 4.412 4.340 0.002 0.000 0.224 41 R C 2.072 178.381 176.300 0.015 0.000 1.101 41 R CA 1.376 57.483 56.100 0.011 0.000 0.979 41 R CB -0.812 29.494 30.300 0.008 0.000 0.877 41 R HN 0.470 nan 8.270 nan 0.000 0.441 42 S N 1.619 117.329 115.700 0.018 0.000 3.864 42 S HA 0.228 4.699 4.470 0.002 0.000 0.202 42 S C 1.103 175.719 174.600 0.027 0.000 1.402 42 S CA 0.156 58.369 58.200 0.022 0.000 1.072 42 S CB 0.298 63.511 63.200 0.021 0.000 1.383 42 S HN 0.311 nan 8.310 nan 0.000 0.458 43 A N 1.345 124.181 122.820 0.026 0.000 1.935 43 A HA 0.587 4.908 4.320 0.002 0.000 0.214 43 A C 1.301 178.907 177.584 0.038 0.000 1.178 43 A CA 0.661 52.718 52.037 0.032 0.000 0.640 43 A CB -0.416 18.600 19.000 0.026 0.000 0.825 43 A HN 0.989 nan 8.150 nan 0.000 0.447 44 G N -3.338 105.483 108.800 0.035 0.000 2.392 44 G HA2 0.522 4.483 3.960 0.002 0.000 0.677 44 G HA3 0.522 4.483 3.960 0.002 0.000 0.677 44 G C -0.335 174.594 174.900 0.048 0.000 1.334 44 G CA -0.190 44.938 45.100 0.047 0.000 0.961 44 G HN 1.259 nan 8.290 nan 0.000 0.616 45 S N -1.024 114.719 115.700 0.073 0.000 2.651 45 S HA 0.861 5.332 4.470 0.002 0.000 0.291 45 S C 0.183 174.847 174.600 0.106 0.000 1.141 45 S CA 0.059 58.310 58.200 0.086 0.000 1.027 45 S CB 1.076 64.344 63.200 0.113 0.000 1.043 45 S HN 2.205 nan 8.310 nan 0.000 0.530 46 I N 2.149 122.778 120.570 0.099 0.000 2.371 46 I HA 0.561 4.732 4.170 0.002 0.000 0.290 46 I C -2.510 173.691 176.117 0.139 0.000 1.028 46 I CA -2.273 59.085 61.300 0.097 0.000 1.345 46 I CB 1.245 39.280 38.000 0.057 0.000 1.407 46 I HN 0.279 nan 8.210 nan 0.000 0.501 47 P HA 0.319 nan 4.420 nan 0.000 0.284 47 P C -0.155 177.162 177.300 0.030 0.000 1.258 47 P CA -0.308 62.813 63.100 0.036 0.000 0.824 47 P CB 1.134 32.829 31.700 -0.009 0.000 1.038 48 G N 1.052 109.843 108.800 -0.015 0.000 2.527 48 G HA2 0.012 3.973 3.960 0.002 0.000 0.248 48 G HA3 0.012 3.973 3.960 0.002 0.000 0.248 48 G C 0.886 175.779 174.900 -0.011 0.000 1.231 48 G CA -0.104 44.997 45.100 0.003 0.000 0.838 48 G HN 0.513 nan 8.290 nan 0.000 0.570 49 E N 0.484 120.678 120.200 -0.010 0.000 2.058 49 E HA -0.175 4.176 4.350 0.002 0.000 0.194 49 E C 2.328 178.917 176.600 -0.019 0.000 0.997 49 E CA 1.170 57.562 56.400 -0.014 0.000 0.801 49 E CB -0.006 29.667 29.700 -0.045 0.000 0.746 49 E HN 0.554 nan 8.360 nan 0.000 0.450 50 R N 0.227 120.710 120.500 -0.028 0.000 2.357 50 R HA 0.028 4.369 4.340 0.002 0.000 0.202 50 R C 0.800 177.082 176.300 -0.030 0.000 1.047 50 R CA 0.277 56.362 56.100 -0.025 0.000 1.034 50 R CB -0.136 30.148 30.300 -0.027 0.000 0.875 50 R HN 0.054 nan 8.270 nan 0.000 0.473 51 S N -1.229 114.447 115.700 -0.040 0.000 2.634 51 S HA 0.129 4.600 4.470 0.002 0.000 0.254 51 S C 0.259 174.840 174.600 -0.031 0.000 1.299 51 S CA 0.284 58.451 58.200 -0.054 0.000 0.974 51 S CB 1.034 64.187 63.200 -0.079 0.000 1.001 51 S HN 0.339 nan 8.310 nan 0.000 0.584 52 T N -1.165 113.370 114.554 -0.031 0.000 2.669 52 T HA 0.194 4.545 4.350 0.002 0.000 0.302 52 T C -0.016 174.675 174.700 -0.014 0.000 1.659 52 T CA 0.031 62.121 62.100 -0.016 0.000 0.979 52 T CB 0.480 69.342 68.868 -0.011 0.000 1.895 52 T HN 0.593 nan 8.240 nan 0.000 0.466 53 D N 0.028 120.425 120.400 -0.006 0.000 2.149 53 D HA 0.023 4.664 4.640 0.002 0.000 0.201 53 D C 1.727 178.025 176.300 -0.004 0.000 0.972 53 D CA 2.355 56.354 54.000 -0.002 0.000 0.835 53 D CB -0.159 40.642 40.800 0.003 0.000 0.966 53 D HN 0.506 nan 8.370 nan 0.000 0.476 54 T N -0.830 113.721 114.554 -0.005 0.000 2.706 54 T HA -0.010 4.341 4.350 0.002 0.000 0.255 54 T C 1.014 175.707 174.700 -0.011 0.000 1.048 54 T CA 1.426 63.523 62.100 -0.005 0.000 1.153 54 T CB -0.572 68.294 68.868 -0.003 0.000 0.865 54 T HN 0.339 nan 8.240 nan 0.000 0.414 55 T N 1.370 115.914 114.554 -0.017 0.000 2.897 55 T HA 0.460 4.811 4.350 0.002 0.000 0.294 55 T C -0.648 174.022 174.700 -0.051 0.000 1.004 55 T CA -0.723 61.360 62.100 -0.028 0.000 1.106 55 T CB 0.779 69.630 68.868 -0.028 0.000 0.949 55 T HN 0.087 nan 8.240 nan 0.000 0.520 56 K N 3.141 123.497 120.400 -0.073 0.000 2.540 56 K HA 0.331 4.652 4.320 0.002 0.000 0.218 56 K C 0.542 176.963 176.600 -0.299 0.000 1.017 56 K CA -0.633 55.567 56.287 -0.146 0.000 1.029 56 K CB 1.104 33.550 32.500 -0.090 0.000 1.348 56 K HN 0.919 nan 8.250 nan 0.000 0.508 57 T N -1.289 113.089 114.554 -0.293 0.000 2.770 57 T HA 0.343 4.694 4.350 0.002 0.000 0.281 57 T C 0.177 174.516 174.700 -0.601 0.000 0.981 57 T CA -0.456 61.456 62.100 -0.313 0.000 0.955 57 T CB 0.842 69.636 68.868 -0.125 0.000 1.060 57 T HN 0.370 nan 8.240 nan 0.000 0.531 58 H N -0.944 118.142 119.070 0.026 0.000 3.046 58 H HA 0.375 4.932 4.556 0.002 0.000 0.361 58 H C -2.931 172.441 175.328 0.073 0.000 1.235 58 H CA -1.793 54.285 56.048 0.051 0.000 1.146 58 H CB 1.364 31.155 29.762 0.049 0.000 1.859 58 H HN 0.417 nan 8.280 nan 0.000 0.548 59 P HA 0.015 nan 4.420 nan 0.000 0.262 59 P C -0.545 176.918 177.300 0.272 0.000 1.182 59 P CA 0.798 64.055 63.100 0.262 0.000 0.761 59 P CB 0.449 32.358 31.700 0.348 0.000 0.795 60 T N 3.955 118.590 114.554 0.136 0.000 2.909 60 T HA 0.714 5.065 4.350 0.002 0.000 0.299 60 T C -0.020 174.657 174.700 -0.039 0.000 1.073 60 T CA -0.528 61.595 62.100 0.039 0.000 0.999 60 T CB 0.864 69.721 68.868 -0.017 0.000 1.098 60 T HN 0.290 nan 8.240 nan 0.000 0.477 61 I N -2.447 118.098 120.570 -0.041 0.000 3.042 61 I HA 0.990 5.161 4.170 0.002 0.000 0.310 61 I C -0.748 175.349 176.117 -0.034 0.000 1.117 61 I CA -1.422 59.822 61.300 -0.094 0.000 1.003 61 I CB 1.849 39.739 38.000 -0.183 0.000 1.228 61 I HN 0.670 nan 8.210 nan 0.000 0.443 62 K N 3.704 124.085 120.400 -0.032 0.000 2.471 62 K HA 0.661 4.982 4.320 0.002 0.000 0.252 62 K C -0.523 176.067 176.600 -0.016 0.000 0.938 62 K CA -0.481 55.785 56.287 -0.036 0.000 0.796 62 K CB 1.351 33.822 32.500 -0.049 0.000 1.161 62 K HN 0.854 nan 8.250 nan 0.000 0.425 63 I N -0.624 119.951 120.570 0.009 0.000 3.850 63 I HA 0.170 4.341 4.170 0.002 0.000 0.333 63 I C 0.185 176.247 176.117 -0.092 0.000 1.511 63 I CA -0.722 60.571 61.300 -0.012 0.000 1.199 63 I CB -0.919 37.128 38.000 0.080 0.000 1.217 63 I HN 0.678 nan 8.210 nan 0.000 0.423 64 N N 1.986 120.585 118.700 -0.169 0.000 1.960 64 N HA -0.006 4.735 4.740 0.002 0.000 0.299 64 N C 0.992 176.356 175.510 -0.243 0.000 1.267 64 N CA 1.155 54.081 53.050 -0.207 0.000 0.802 64 N CB -0.123 38.211 38.487 -0.254 0.000 1.031 64 N HN 0.668 nan 8.380 nan 0.000 0.490 65 G N -0.431 108.312 108.800 -0.094 0.000 2.131 65 G HA2 -0.170 3.791 3.960 0.002 0.000 0.201 65 G HA3 -0.170 3.791 3.960 0.002 0.000 0.201 65 G C -0.765 174.197 174.900 0.103 0.000 1.000 65 G CA 0.209 45.291 45.100 -0.029 0.000 0.680 65 G HN 1.219 nan 8.290 nan 0.000 0.514 66 Y N -1.868 118.399 120.300 -0.055 0.000 2.365 66 Y HA 0.481 5.033 4.550 0.002 0.000 0.324 66 Y C 0.434 176.331 175.900 -0.005 0.000 1.330 66 Y CA 0.502 58.589 58.100 -0.021 0.000 1.271 66 Y CB 0.300 38.752 38.460 -0.013 0.000 1.306 66 Y HN 0.671 nan 8.280 nan 0.000 0.451 67 T N 2.159 116.644 114.554 -0.115 0.000 2.986 67 T HA 0.463 4.814 4.350 0.002 0.000 0.264 67 T C 0.922 175.624 174.700 0.004 0.000 0.964 67 T CA 0.402 62.517 62.100 0.026 0.000 0.895 67 T CB -0.121 68.722 68.868 -0.042 0.000 1.163 67 T HN 0.963 nan 8.240 nan 0.000 0.517 68 G N 2.346 110.925 108.800 -0.368 0.000 2.466 68 G HA2 0.456 4.417 3.960 0.002 0.000 0.279 68 G HA3 0.456 4.417 3.960 0.002 0.000 0.279 68 G C -2.135 172.958 174.900 0.322 0.000 1.410 68 G CA -0.395 44.634 45.100 -0.117 0.000 1.065 68 G HN 0.316 nan 8.290 nan 0.000 0.547 69 P HA 0.490 nan 4.420 nan 0.000 0.274 69 P C 0.069 177.494 177.300 0.207 0.000 1.256 69 P CA 0.326 63.549 63.100 0.204 0.000 0.795 69 P CB 1.563 33.335 31.700 0.120 0.000 1.038 70 G N -1.302 107.545 108.800 0.078 0.000 2.320 70 G HA2 0.468 4.429 3.960 0.002 0.000 0.296 70 G HA3 0.468 4.429 3.960 0.002 0.000 0.296 70 G C -1.719 173.167 174.900 -0.024 0.000 1.306 70 G CA -0.230 44.864 45.100 -0.012 0.000 0.836 70 G HN 0.713 nan 8.290 nan 0.000 0.517 71 T N -2.027 112.500 114.554 -0.045 0.000 2.912 71 T HA 0.677 5.029 4.350 0.002 0.000 0.299 71 T C -1.552 173.138 174.700 -0.016 0.000 1.052 71 T CA -0.309 61.774 62.100 -0.028 0.000 0.996 71 T CB 1.756 70.605 68.868 -0.031 0.000 1.070 71 T HN 1.757 nan 8.240 nan 0.000 0.465 72 V N 4.987 124.920 119.914 0.031 0.000 2.588 72 V HA 0.806 4.927 4.120 0.002 0.000 0.304 72 V C -0.681 175.480 176.094 0.111 0.000 1.042 72 V CA -0.897 61.455 62.300 0.086 0.000 0.877 72 V CB 1.660 33.591 31.823 0.179 0.000 0.996 72 V HN 1.044 nan 8.190 nan 0.000 0.425 73 R N 6.393 126.925 120.500 0.052 0.000 2.534 73 R HA 0.704 5.045 4.340 0.002 0.000 0.301 73 R C -1.605 174.659 176.300 -0.060 0.000 0.961 73 R CA -0.651 55.467 56.100 0.030 0.000 0.871 73 R CB 1.651 31.919 30.300 -0.054 0.000 1.170 73 R HN 0.782 nan 8.270 nan 0.000 0.446 74 I N 3.291 123.826 120.570 -0.059 0.000 2.474 74 I HA 0.402 4.573 4.170 0.002 0.000 0.294 74 I C -0.336 175.678 176.117 -0.171 0.000 1.005 74 I CA -0.628 60.476 61.300 -0.327 0.000 1.113 74 I CB 2.183 39.811 38.000 -0.619 0.000 1.289 74 I HN 0.809 nan 8.210 nan 0.000 0.436 75 S N 5.620 121.189 115.700 -0.218 0.000 2.656 75 S HA 0.711 5.182 4.470 0.002 0.000 0.273 75 S C -1.100 173.456 174.600 -0.075 0.000 1.168 75 S CA -1.041 57.141 58.200 -0.030 0.000 0.817 75 S CB 1.690 64.867 63.200 -0.040 0.000 1.146 75 S HN 0.434 nan 8.310 nan 0.000 0.475 76 L N 1.695 122.937 121.223 0.032 0.000 2.295 76 L HA 0.816 5.157 4.340 0.002 0.000 0.285 76 L C -0.532 176.393 176.870 0.092 0.000 1.035 76 L CA -0.975 53.864 54.840 -0.003 0.000 0.806 76 L CB 1.608 43.637 42.059 -0.050 0.000 1.214 76 L HN 0.734 nan 8.230 nan 0.000 0.426 77 V N -1.231 118.740 119.914 0.095 0.000 2.962 77 V HA 0.631 4.752 4.120 0.002 0.000 0.313 77 V C 0.266 176.490 176.094 0.217 0.000 1.099 77 V CA -0.871 61.545 62.300 0.194 0.000 0.971 77 V CB 1.512 33.480 31.823 0.241 0.000 1.028 77 V HN 0.824 nan 8.190 nan 0.000 0.430 78 T N -0.645 114.073 114.554 0.273 0.000 2.788 78 T HA 0.082 4.433 4.350 0.002 0.000 0.333 78 T C 0.868 175.689 174.700 0.202 0.000 1.090 78 T CA 0.779 63.029 62.100 0.250 0.000 1.094 78 T CB 0.533 69.492 68.868 0.151 0.000 0.999 78 T HN 1.023 nan 8.240 nan 0.000 0.549 79 K N 0.361 120.840 120.400 0.133 0.000 2.031 79 K HA -0.054 4.267 4.320 0.002 0.000 0.205 79 K C 0.186 176.861 176.600 0.124 0.000 1.049 79 K CA 0.998 57.345 56.287 0.099 0.000 0.939 79 K CB 0.092 32.622 32.500 0.049 0.000 0.717 79 K HN 0.698 nan 8.250 nan 0.000 0.438 80 D N 1.031 121.443 120.400 0.020 0.000 2.181 80 D HA 0.252 4.893 4.640 0.002 0.000 0.248 80 D C -2.499 173.572 176.300 -0.382 0.000 1.020 80 D CA -1.820 52.123 54.000 -0.095 0.000 0.891 80 D CB 1.597 42.358 40.800 -0.065 0.000 1.187 80 D HN -0.001 nan 8.370 nan 0.000 0.443 81 P HA 0.154 nan 4.420 nan 0.000 0.271 81 P C -2.175 174.908 177.300 -0.361 0.000 1.218 81 P CA -0.849 61.822 63.100 -0.716 0.000 0.780 81 P CB -0.172 31.257 31.700 -0.452 0.000 0.901 82 P HA 0.093 nan 4.420 nan 0.000 0.276 82 P C -0.538 176.540 177.300 -0.371 0.000 1.230 82 P CA -0.008 62.892 63.100 -0.335 0.000 0.776 82 P CB 0.581 32.188 31.700 -0.154 0.000 0.888 83 H N 3.808 122.775 119.070 -0.173 0.000 3.356 83 H HA 0.083 4.640 4.556 0.002 0.000 0.260 83 H C 0.998 176.385 175.328 0.098 0.000 1.570 83 H CA 0.162 56.161 56.048 -0.081 0.000 1.547 83 H CB -0.153 29.452 29.762 -0.262 0.000 1.774 83 H HN 0.397 nan 8.280 nan 0.000 0.542 84 R N 2.633 123.216 120.500 0.139 0.000 2.428 84 R HA 0.363 4.704 4.340 0.002 0.000 0.294 84 R C -2.828 173.596 176.300 0.207 0.000 1.000 84 R CA -2.115 54.083 56.100 0.163 0.000 0.960 84 R CB 0.413 30.779 30.300 0.109 0.000 1.076 84 R HN 0.149 nan 8.270 nan 0.000 0.475 85 P HA -0.175 nan 4.420 nan 0.000 0.261 85 P C -0.773 176.609 177.300 0.138 0.000 1.165 85 P CA 0.715 63.899 63.100 0.140 0.000 0.759 85 P CB 0.401 32.152 31.700 0.084 0.000 0.772 86 H N 6.282 125.374 119.070 0.037 0.000 2.525 86 H HA 0.155 4.712 4.556 0.002 0.000 0.339 86 H C -1.320 173.883 175.328 -0.209 0.000 1.109 86 H CA -1.911 54.090 56.048 -0.078 0.000 1.352 86 H CB 1.480 31.207 29.762 -0.058 0.000 1.461 86 H HN 0.253 nan 8.280 nan 0.000 0.533 87 P HA -0.122 nan 4.420 nan 0.000 0.220 87 P C 0.305 177.585 177.300 -0.034 0.000 1.148 87 P CA 0.945 63.818 63.100 -0.378 0.000 0.803 87 P CB 0.399 31.736 31.700 -0.605 0.000 0.782 88 H N 0.797 120.026 119.070 0.265 0.000 2.767 88 H HA 0.253 4.810 4.556 0.002 0.000 0.380 88 H C 0.709 175.979 175.328 -0.097 0.000 1.409 88 H CA 0.246 56.305 56.048 0.018 0.000 1.463 88 H CB 0.175 29.846 29.762 -0.152 0.000 1.514 88 H HN 0.184 nan 8.280 nan 0.000 0.619 89 E N 0.195 120.372 120.200 -0.039 0.000 2.336 89 E HA 0.427 4.778 4.350 0.002 0.000 0.267 89 E C -0.542 175.957 176.600 -0.168 0.000 0.906 89 E CA -0.775 55.538 56.400 -0.144 0.000 0.781 89 E CB 2.313 31.914 29.700 -0.165 0.000 1.261 89 E HN 0.223 nan 8.360 nan 0.000 0.436 90 L N 2.247 123.370 121.223 -0.167 0.000 2.295 90 L HA 0.511 4.852 4.340 0.002 0.000 0.285 90 L C -0.443 176.368 176.870 -0.099 0.000 1.035 90 L CA -0.871 53.892 54.840 -0.128 0.000 0.806 90 L CB 1.287 43.291 42.059 -0.092 0.000 1.214 90 L HN 0.349 nan 8.230 nan 0.000 0.426 91 V N 0.128 119.998 119.914 -0.073 0.000 3.040 91 V HA 1.104 5.225 4.120 0.002 0.000 0.312 91 V C -0.043 176.046 176.094 -0.008 0.000 1.115 91 V CA -0.003 62.270 62.300 -0.045 0.000 0.998 91 V CB 1.481 33.272 31.823 -0.053 0.000 1.042 91 V HN 0.952 nan 8.190 nan 0.000 0.433 92 G N 1.198 110.005 108.800 0.011 0.000 2.325 92 G HA2 0.088 4.049 3.960 0.002 0.000 0.285 92 G HA3 0.088 4.049 3.960 0.002 0.000 0.285 92 G C -0.814 174.121 174.900 0.058 0.000 1.303 92 G CA -0.444 44.677 45.100 0.036 0.000 0.970 92 G HN 1.125 nan 8.290 nan 0.000 0.490 93 K N 0.702 121.151 120.400 0.082 0.000 2.472 93 K HA 0.257 4.579 4.320 0.002 0.000 0.280 93 K C 0.246 176.905 176.600 0.098 0.000 1.028 93 K CA 1.174 57.511 56.287 0.084 0.000 1.045 93 K CB -0.075 32.486 32.500 0.101 0.000 0.902 93 K HN 0.567 nan 8.250 nan 0.000 0.478 94 D N 1.134 121.530 120.400 -0.008 0.000 3.028 94 D HA -0.181 4.461 4.640 0.002 0.000 0.207 94 D C -0.523 175.684 176.300 -0.156 0.000 1.100 94 D CA 0.846 54.761 54.000 -0.141 0.000 0.995 94 D CB -1.591 39.005 40.800 -0.340 0.000 1.108 94 D HN 0.457 nan 8.370 nan 0.000 0.421 95 C N 0.856 120.138 119.300 -0.029 0.000 2.405 95 C HA 0.742 5.204 4.460 0.002 0.000 0.365 95 C C 0.814 175.775 174.990 -0.049 0.000 1.233 95 C CA -0.512 58.497 59.018 -0.014 0.000 2.230 95 C CB 1.747 29.502 27.740 0.024 0.000 2.443 95 C HN 0.209 nan 8.230 nan 0.000 0.556 96 R N 0.994 121.457 120.500 -0.061 0.000 2.634 96 R HA 0.157 4.498 4.340 0.002 0.000 0.263 96 R C -1.121 175.110 176.300 -0.116 0.000 1.060 96 R CA -0.342 55.715 56.100 -0.071 0.000 0.898 96 R CB 1.177 31.449 30.300 -0.047 0.000 1.253 96 R HN 0.944 nan 8.270 nan 0.000 0.461 97 D N 1.834 122.152 120.400 -0.136 0.000 2.792 97 D HA -0.221 4.420 4.640 0.002 0.000 0.231 97 D C 0.689 176.666 176.300 -0.539 0.000 1.160 97 D CA 1.971 55.847 54.000 -0.206 0.000 0.697 97 D CB -0.752 40.004 40.800 -0.075 0.000 1.070 97 D HN 1.030 nan 8.370 nan 0.000 0.426 98 G N -1.382 107.116 108.800 -0.502 0.000 2.176 98 G HA2 -0.337 3.624 3.960 0.002 0.000 0.253 98 G HA3 -0.337 3.624 3.960 0.002 0.000 0.253 98 G C 0.054 174.473 174.900 -0.800 0.000 0.979 98 G CA 0.622 45.298 45.100 -0.706 0.000 0.641 98 G HN 0.514 nan 8.290 nan 0.000 0.530 99 Y N -1.642 118.630 120.300 -0.046 0.000 2.605 99 Y HA 0.674 5.225 4.550 0.002 0.000 0.343 99 Y C -0.195 175.703 175.900 -0.004 0.000 1.036 99 Y CA -1.700 56.374 58.100 -0.043 0.000 1.065 99 Y CB 1.319 39.742 38.460 -0.061 0.000 1.288 99 Y HN 0.171 nan 8.280 nan 0.000 0.481 100 Y N 1.404 121.720 120.300 0.026 0.000 2.341 100 Y HA 0.561 5.112 4.550 0.002 0.000 0.337 100 Y C -0.896 174.975 175.900 -0.048 0.000 1.014 100 Y CA -1.013 57.061 58.100 -0.044 0.000 1.111 100 Y CB 1.398 39.787 38.460 -0.118 0.000 1.194 100 Y HN 0.689 nan 8.280 nan 0.000 0.462 101 E N 4.844 124.758 120.200 -0.477 0.000 2.294 101 E HA 0.704 5.056 4.350 0.002 0.000 0.272 101 E C -1.865 174.452 176.600 -0.472 0.000 0.896 101 E CA -0.584 55.614 56.400 -0.337 0.000 0.802 101 E CB 1.219 30.834 29.700 -0.142 0.000 1.267 101 E HN 0.896 nan 8.360 nan 0.000 0.406 102 A N 3.599 126.199 122.820 -0.367 0.000 2.568 102 A HA 0.552 4.873 4.320 0.002 0.000 0.291 102 A C -1.513 176.040 177.584 -0.053 0.000 1.159 102 A CA -0.875 51.024 52.037 -0.230 0.000 0.679 102 A CB 1.269 20.091 19.000 -0.296 0.000 1.285 102 A HN 0.547 nan 8.150 nan 0.000 0.428 103 D N 0.902 121.290 120.400 -0.021 0.000 2.255 103 D HA 0.425 5.066 4.640 0.002 0.000 0.249 103 D C -0.336 175.975 176.300 0.018 0.000 1.078 103 D CA 0.102 54.103 54.000 0.001 0.000 0.896 103 D CB 1.164 41.965 40.800 0.002 0.000 1.194 103 D HN 0.415 nan 8.370 nan 0.000 0.429 104 L N 1.507 122.713 121.223 -0.029 0.000 2.360 104 L HA 0.070 4.412 4.340 0.002 0.000 0.276 104 L C 0.922 177.781 176.870 -0.017 0.000 1.121 104 L CA -0.583 54.164 54.840 -0.154 0.000 0.845 104 L CB 0.786 42.674 42.059 -0.284 0.000 1.143 104 L HN 0.487 nan 8.230 nan 0.000 0.452 105 C N 7.554 126.889 119.300 0.058 0.000 2.517 105 C HA 0.059 4.520 4.460 0.002 0.000 0.403 105 C C -0.354 174.756 174.990 0.200 0.000 1.467 105 C CA -1.127 57.975 59.018 0.141 0.000 1.542 105 C CB -0.152 27.688 27.740 0.166 0.000 2.482 105 C HN 0.675 nan 8.230 nan 0.000 0.610 106 P HA 0.113 nan 4.420 nan 0.000 0.245 106 P C 0.928 178.282 177.300 0.090 0.000 1.212 106 P CA 1.838 65.011 63.100 0.123 0.000 0.774 106 P CB -0.108 31.643 31.700 0.084 0.000 0.999 107 D N 0.100 120.545 120.400 0.075 0.000 2.106 107 D HA 0.021 4.663 4.640 0.002 0.000 0.203 107 D C 1.519 177.827 176.300 0.012 0.000 0.977 107 D CA 1.333 55.353 54.000 0.033 0.000 0.844 107 D CB -0.372 40.441 40.800 0.021 0.000 1.002 107 D HN 0.316 nan 8.370 nan 0.000 0.461 108 R N -0.089 120.407 120.500 -0.007 0.000 2.758 108 R HA 0.665 5.006 4.340 0.002 0.000 0.265 108 R C 1.298 177.500 176.300 -0.163 0.000 1.016 108 R CA 0.308 56.354 56.100 -0.090 0.000 1.040 108 R CB 0.664 30.879 30.300 -0.142 0.000 1.152 108 R HN 0.619 nan 8.270 nan 0.000 0.503 109 S N -0.719 114.864 115.700 -0.195 0.000 2.556 109 S HA 0.271 4.743 4.470 0.002 0.000 0.216 109 S C 0.431 174.773 174.600 -0.429 0.000 0.970 109 S CA -0.095 57.993 58.200 -0.186 0.000 0.912 109 S CB -0.227 62.943 63.200 -0.050 0.000 0.790 109 S HN 0.529 nan 8.310 nan 0.000 0.504 110 I N 3.499 123.758 120.570 -0.518 0.000 2.321 110 I HA 0.371 4.542 4.170 0.002 0.000 0.291 110 I C -0.478 175.254 176.117 -0.642 0.000 0.998 110 I CA -0.589 60.449 61.300 -0.436 0.000 1.227 110 I CB 0.824 38.687 38.000 -0.228 0.000 1.368 110 I HN 0.263 nan 8.210 nan 0.000 0.466 111 H N 4.308 123.292 119.070 -0.144 0.000 2.529 111 H HA 0.442 4.999 4.556 0.002 0.000 0.348 111 H C -0.491 174.520 175.328 -0.529 0.000 1.079 111 H CA -0.639 55.222 56.048 -0.312 0.000 1.198 111 H CB 2.128 31.742 29.762 -0.247 0.000 1.521 111 H HN 0.557 nan 8.280 nan 0.000 0.514 112 S N 2.175 117.548 115.700 -0.546 0.000 2.607 112 S HA 0.714 5.186 4.470 0.002 0.000 0.303 112 S C -1.066 173.041 174.600 -0.822 0.000 1.086 112 S CA -0.752 57.159 58.200 -0.481 0.000 0.995 112 S CB 1.240 64.346 63.200 -0.156 0.000 1.084 112 S HN 0.344 nan 8.310 nan 0.000 0.507 113 F N 1.107 121.072 119.950 0.026 0.000 2.610 113 F HA 0.401 4.929 4.527 0.002 0.000 0.355 113 F C 0.267 175.990 175.800 -0.127 0.000 1.140 113 F CA -0.632 57.329 58.000 -0.064 0.000 1.037 113 F CB 1.891 40.817 39.000 -0.124 0.000 1.287 113 F HN 0.527 nan 8.300 nan 0.000 0.457 114 Q N 0.648 120.335 119.800 -0.188 0.000 2.246 114 Q HA 0.259 4.600 4.340 0.002 0.000 0.202 114 Q C 0.017 175.869 176.000 -0.247 0.000 0.883 114 Q CA 0.142 55.581 55.803 -0.606 0.000 0.952 114 Q CB 0.065 28.131 28.738 -1.119 0.000 1.078 114 Q HN 0.376 nan 8.270 nan 0.000 0.493 115 N N 0.458 119.126 118.700 -0.053 0.000 2.571 115 N HA 0.207 4.948 4.740 0.002 0.000 0.298 115 N C -1.089 174.438 175.510 0.027 0.000 1.671 115 N CA -0.026 53.027 53.050 0.004 0.000 0.900 115 N CB 1.171 39.682 38.487 0.040 0.000 1.365 115 N HN 0.196 nan 8.380 nan 0.000 0.493 116 L N 0.657 121.887 121.223 0.011 0.000 2.282 116 L HA 0.638 4.979 4.340 0.002 0.000 0.288 116 L C 0.682 177.542 176.870 -0.017 0.000 1.033 116 L CA -0.659 54.169 54.840 -0.021 0.000 0.807 116 L CB 1.694 43.717 42.059 -0.060 0.000 1.209 116 L HN 0.045 nan 8.230 nan 0.000 0.423 117 G N 3.975 112.751 108.800 -0.040 0.000 2.591 117 G HA2 0.693 4.654 3.960 0.002 0.000 0.306 117 G HA3 0.693 4.654 3.960 0.002 0.000 0.306 117 G C -1.012 173.818 174.900 -0.117 0.000 1.334 117 G CA -0.507 44.561 45.100 -0.053 0.000 0.981 117 G HN 0.417 nan 8.290 nan 0.000 0.491 118 I N 0.942 121.411 120.570 -0.168 0.000 2.336 118 I HA 0.315 4.486 4.170 0.002 0.000 0.292 118 I C -0.003 175.939 176.117 -0.291 0.000 0.991 118 I CA -0.471 60.639 61.300 -0.317 0.000 1.227 118 I CB 1.984 39.630 38.000 -0.591 0.000 1.366 118 I HN 0.332 nan 8.210 nan 0.000 0.466 119 Q N 7.001 126.632 119.800 -0.282 0.000 2.381 119 Q HA 0.329 4.670 4.340 0.002 0.000 0.263 119 Q C -0.571 175.222 176.000 -0.345 0.000 1.030 119 Q CA -0.808 54.850 55.803 -0.241 0.000 0.772 119 Q CB 1.444 30.097 28.738 -0.141 0.000 1.232 119 Q HN 0.922 nan 8.270 nan 0.000 0.476 120 C N 1.477 120.456 119.300 -0.535 0.000 2.656 120 C HA 0.667 5.128 4.460 0.002 0.000 0.391 120 C C 0.783 175.580 174.990 -0.321 0.000 1.300 120 C CA -0.891 57.657 59.018 -0.783 0.000 2.302 120 C CB -0.453 26.783 27.740 -0.841 0.000 2.655 120 C HN 0.600 nan 8.230 nan 0.000 0.656 121 V N -0.439 119.469 119.914 -0.011 0.000 2.630 121 V HA 0.516 4.637 4.120 0.002 0.000 0.305 121 V C -0.067 176.085 176.094 0.097 0.000 1.046 121 V CA -0.928 61.403 62.300 0.052 0.000 0.934 121 V CB 0.841 32.720 31.823 0.093 0.000 1.003 121 V HN 0.939 nan 8.190 nan 0.000 0.451 122 K N 3.085 123.585 120.400 0.166 0.000 2.484 122 K HA 0.120 4.441 4.320 0.002 0.000 0.280 122 K C 0.849 177.542 176.600 0.155 0.000 1.013 122 K CA -0.364 56.067 56.287 0.241 0.000 1.029 122 K CB 0.556 33.165 32.500 0.181 0.000 0.902 122 K HN 0.600 nan 8.250 nan 0.000 0.481 123 K N 2.808 123.308 120.400 0.167 0.000 2.189 123 K HA -0.260 4.061 4.320 0.002 0.000 0.207 123 K C 1.805 178.452 176.600 0.078 0.000 1.046 123 K CA 1.489 57.846 56.287 0.116 0.000 0.928 123 K CB -0.306 32.262 32.500 0.114 0.000 0.720 123 K HN 0.576 nan 8.250 nan 0.000 0.458 124 R N 1.660 122.205 120.500 0.075 0.000 2.126 124 R HA -0.126 4.215 4.340 0.002 0.000 0.224 124 R C 0.242 176.564 176.300 0.038 0.000 1.128 124 R CA 2.061 58.192 56.100 0.050 0.000 0.895 124 R CB -0.324 30.004 30.300 0.047 0.000 0.817 124 R HN 0.051 nan 8.270 nan 0.000 0.435 125 D N 1.450 121.873 120.400 0.038 0.000 2.895 125 D HA -0.071 4.571 4.640 0.002 0.000 0.235 125 D C 0.938 177.241 176.300 0.005 0.000 1.205 125 D CA 0.337 54.349 54.000 0.021 0.000 1.047 125 D CB -0.114 40.701 40.800 0.024 0.000 1.192 125 D HN 0.336 nan 8.370 nan 0.000 0.437 126 L N 0.151 121.374 121.223 0.000 0.000 2.145 126 L HA -0.085 4.256 4.340 0.002 0.000 0.201 126 L C 2.309 179.146 176.870 -0.054 0.000 1.075 126 L CA 0.550 55.369 54.840 -0.035 0.000 0.773 126 L CB 0.044 42.090 42.059 -0.021 0.000 0.936 126 L HN 0.035 nan 8.230 nan 0.000 0.451 127 E N -0.443 119.743 120.200 -0.023 0.000 2.114 127 E HA -0.353 3.998 4.350 0.002 0.000 0.199 127 E C 1.873 178.456 176.600 -0.029 0.000 1.008 127 E CA 1.816 58.205 56.400 -0.018 0.000 0.810 127 E CB -0.525 29.174 29.700 -0.001 0.000 0.739 127 E HN 0.623 nan 8.360 nan 0.000 0.456 128 Q N 0.294 120.079 119.800 -0.026 0.000 2.297 128 Q HA 0.022 4.363 4.340 0.002 0.000 0.204 128 Q C 2.253 178.226 176.000 -0.046 0.000 0.962 128 Q CA 0.894 56.681 55.803 -0.027 0.000 0.879 128 Q CB -0.020 28.707 28.738 -0.018 0.000 0.947 128 Q HN 0.468 nan 8.270 nan 0.000 0.462 129 A N 1.252 124.032 122.820 -0.067 0.000 1.877 129 A HA -0.168 4.153 4.320 0.002 0.000 0.216 129 A C 2.431 179.939 177.584 -0.128 0.000 1.186 129 A CA 1.729 53.707 52.037 -0.098 0.000 0.620 129 A CB -1.204 17.723 19.000 -0.122 0.000 0.822 129 A HN 0.381 nan 8.150 nan 0.000 0.443 130 I N -1.060 119.417 120.570 -0.155 0.000 2.493 130 I HA -0.071 4.101 4.170 0.002 0.000 0.254 130 I C 2.630 178.713 176.117 -0.057 0.000 1.160 130 I CA 2.427 63.636 61.300 -0.150 0.000 1.445 130 I CB -1.587 36.333 38.000 -0.132 0.000 1.086 130 I HN 0.373 nan 8.210 nan 0.000 0.433 131 S N 0.035 115.709 115.700 -0.042 0.000 2.345 131 S HA -0.182 4.290 4.470 0.002 0.000 0.220 131 S C 2.605 177.200 174.600 -0.009 0.000 1.031 131 S CA 1.918 60.108 58.200 -0.017 0.000 0.996 131 S CB -0.702 62.489 63.200 -0.016 0.000 0.882 131 S HN 1.015 nan 8.310 nan 0.000 0.445 132 Q N 1.956 121.744 119.800 -0.019 0.000 2.135 132 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 132 Q C 2.099 178.120 176.000 0.035 0.000 0.981 132 Q CA 1.502 57.300 55.803 -0.008 0.000 0.856 132 Q CB -0.810 27.904 28.738 -0.039 0.000 0.902 132 Q HN 0.380 nan 8.270 nan 0.000 0.425 133 R N 0.153 120.677 120.500 0.041 0.000 2.082 133 R HA -0.020 4.321 4.340 0.002 0.000 0.234 133 R C 2.397 178.741 176.300 0.073 0.000 1.136 133 R CA 1.525 57.699 56.100 0.123 0.000 0.935 133 R CB -1.011 29.333 30.300 0.073 0.000 0.842 133 R HN 0.668 nan 8.270 nan 0.000 0.430 134 I N 1.359 121.949 120.570 0.033 0.000 2.032 134 I HA -0.366 3.805 4.170 0.002 0.000 0.231 134 I C 3.004 179.133 176.117 0.019 0.000 1.035 134 I CA 2.326 63.638 61.300 0.020 0.000 1.312 134 I CB -1.182 36.827 38.000 0.016 0.000 1.041 134 I HN 0.289 nan 8.210 nan 0.000 0.390 135 Q N -0.491 119.319 119.800 0.018 0.000 2.404 135 Q HA -0.297 4.044 4.340 0.002 0.000 0.214 135 Q C 2.061 178.074 176.000 0.023 0.000 0.992 135 Q CA 2.462 58.274 55.803 0.016 0.000 0.899 135 Q CB -1.568 27.177 28.738 0.011 0.000 0.921 135 Q HN 0.577 nan 8.270 nan 0.000 0.453 136 T N -0.239 114.341 114.554 0.044 0.000 3.069 136 T HA 0.129 4.481 4.350 0.002 0.000 0.252 136 T C 0.452 175.164 174.700 0.020 0.000 1.053 136 T CA 0.429 62.566 62.100 0.062 0.000 0.964 136 T CB -0.305 68.658 68.868 0.158 0.000 1.005 136 T HN 0.752 nan 8.240 nan 0.000 0.532 137 N N 2.021 120.716 118.700 -0.008 0.000 2.614 137 N HA -0.190 4.551 4.740 0.002 0.000 0.276 137 N C 0.220 175.641 175.510 -0.149 0.000 1.119 137 N CA 0.646 53.660 53.050 -0.061 0.000 0.742 137 N CB -1.185 37.275 38.487 -0.046 0.000 0.900 137 N HN 0.525 nan 8.380 nan 0.000 0.549 138 N N 1.713 120.290 118.700 -0.205 0.000 2.420 138 N HA 0.066 4.807 4.740 0.002 0.000 0.185 138 N C 0.105 175.392 175.510 -0.372 0.000 1.033 138 N CA 0.674 53.458 53.050 -0.443 0.000 0.879 138 N CB -0.110 37.971 38.487 -0.676 0.000 1.071 138 N HN 0.512 nan 8.380 nan 0.000 0.437 139 N N 0.855 119.404 118.700 -0.253 0.000 3.054 139 N HA -0.145 4.596 4.740 0.002 0.000 0.305 139 N C -1.968 173.295 175.510 -0.412 0.000 1.084 139 N CA -0.609 52.295 53.050 -0.242 0.000 0.842 139 N CB 0.426 38.794 38.487 -0.198 0.000 0.953 139 N HN 0.358 nan 8.380 nan 0.000 0.625 140 P HA -0.139 nan 4.420 nan 0.000 0.218 140 P C 0.161 177.116 177.300 -0.576 0.000 1.148 140 P CA 1.245 64.048 63.100 -0.495 0.000 0.822 140 P CB 0.181 31.583 31.700 -0.497 0.000 0.784 141 F N -3.452 116.442 119.950 -0.093 0.000 2.647 141 F HA 0.209 4.737 4.527 0.002 0.000 0.300 141 F C 0.390 176.254 175.800 0.106 0.000 1.106 141 F CA -0.445 57.584 58.000 0.048 0.000 1.313 141 F CB -1.364 37.685 39.000 0.082 0.000 1.007 141 F HN -0.056 nan 8.300 nan 0.000 0.536 142 H N -1.115 118.012 119.070 0.095 0.000 2.557 142 H HA -0.145 4.412 4.556 0.002 0.000 0.319 142 H C 0.227 175.603 175.328 0.079 0.000 1.102 142 H CA 0.231 56.316 56.048 0.061 0.000 1.126 142 H CB -1.754 28.030 29.762 0.037 0.000 1.498 142 H HN 0.139 nan 8.280 nan 0.000 0.411 143 V N -0.840 119.167 119.914 0.155 0.000 2.585 143 V HA 0.261 4.382 4.120 0.002 0.000 0.296 143 V C -1.311 174.830 176.094 0.079 0.000 1.035 143 V CA -1.727 60.639 62.300 0.110 0.000 1.084 143 V CB 1.003 32.876 31.823 0.083 0.000 0.953 143 V HN 0.123 nan 8.190 nan 0.000 0.483 144 P HA 0.032 nan 4.420 nan 0.000 0.267 144 P C 0.983 178.303 177.300 0.035 0.000 1.201 144 P CA -0.149 62.978 63.100 0.044 0.000 0.775 144 P CB 0.664 32.381 31.700 0.029 0.000 0.854 145 I N 1.517 122.106 120.570 0.031 0.000 2.286 145 I HA -0.208 3.963 4.170 0.002 0.000 0.248 145 I C 2.739 178.869 176.117 0.021 0.000 1.115 145 I CA 1.999 63.316 61.300 0.028 0.000 1.392 145 I CB -2.477 35.538 38.000 0.024 0.000 1.065 145 I HN 0.457 nan 8.210 nan 0.000 0.418 146 E N 1.109 121.317 120.200 0.013 0.000 2.265 146 E HA -0.215 4.137 4.350 0.002 0.000 0.196 146 E C 2.165 178.762 176.600 -0.006 0.000 0.996 146 E CA 1.557 57.959 56.400 0.004 0.000 0.832 146 E CB -1.086 28.614 29.700 -0.001 0.000 0.756 146 E HN 0.708 nan 8.360 nan 0.000 0.491 147 E N 0.813 121.011 120.200 -0.005 0.000 2.112 147 E HA -0.101 4.250 4.350 0.002 0.000 0.190 147 E C 1.742 178.324 176.600 -0.030 0.000 0.979 147 E CA 0.895 57.280 56.400 -0.025 0.000 0.814 147 E CB -0.495 29.193 29.700 -0.020 0.000 0.762 147 E HN 0.850 nan 8.360 nan 0.000 0.460 148 Q N -0.797 119.013 119.800 0.017 0.000 2.963 148 Q HA 0.600 4.941 4.340 0.002 0.000 0.262 148 Q C 0.192 176.255 176.000 0.105 0.000 1.318 148 Q CA -0.307 55.541 55.803 0.074 0.000 1.089 148 Q CB 1.096 29.911 28.738 0.129 0.000 1.424 148 Q HN 0.126 nan 8.270 nan 0.000 0.560 149 R N 0.486 121.012 120.500 0.044 0.000 2.725 149 R HA 0.206 4.547 4.340 0.002 0.000 0.207 149 R C 0.873 177.190 176.300 0.027 0.000 0.924 149 R CA 0.780 56.917 56.100 0.063 0.000 1.098 149 R CB 0.098 30.413 30.300 0.024 0.000 1.602 149 R HN 0.591 nan 8.270 nan 0.000 0.615 150 G N 0.788 109.532 108.800 -0.094 0.000 2.518 150 G HA2 -0.008 3.954 3.960 0.002 0.000 0.284 150 G HA3 -0.008 3.954 3.960 0.002 0.000 0.284 150 G C -0.476 174.301 174.900 -0.205 0.000 1.362 150 G CA 0.140 45.150 45.100 -0.150 0.000 1.065 150 G HN 0.342 nan 8.290 nan 0.000 0.561 151 D N -2.149 118.134 120.400 -0.195 0.000 2.358 151 D HA 0.400 5.041 4.640 0.002 0.000 0.244 151 D C -1.055 175.050 176.300 -0.326 0.000 1.163 151 D CA -0.112 53.816 54.000 -0.120 0.000 0.945 151 D CB 0.539 41.308 40.800 -0.052 0.000 1.152 151 D HN 0.321 nan 8.370 nan 0.000 0.451 152 Y N -1.164 119.088 120.300 -0.080 0.000 2.406 152 Y HA 0.216 4.767 4.550 0.002 0.000 0.340 152 Y C -0.392 175.475 175.900 -0.055 0.000 0.975 152 Y CA -1.238 56.789 58.100 -0.121 0.000 1.056 152 Y CB 1.871 40.163 38.460 -0.280 0.000 1.210 152 Y HN 0.356 nan 8.280 nan 0.000 0.448 153 D N 3.869 124.349 120.400 0.135 0.000 2.342 153 D HA 0.081 4.722 4.640 0.002 0.000 0.260 153 D C 0.400 176.861 176.300 0.268 0.000 1.278 153 D CA 0.332 54.431 54.000 0.166 0.000 0.910 153 D CB 0.762 41.654 40.800 0.155 0.000 1.079 153 D HN 0.662 nan 8.370 nan 0.000 0.496 154 L N 3.357 124.721 121.223 0.235 0.000 2.675 154 L HA 0.059 4.400 4.340 0.002 0.000 0.239 154 L C 0.890 178.050 176.870 0.484 0.000 1.151 154 L CA 0.095 55.135 54.840 0.334 0.000 0.905 154 L CB -0.281 41.948 42.059 0.284 0.000 1.057 154 L HN 0.278 nan 8.230 nan 0.000 0.435 155 N N 0.120 119.020 118.700 0.333 0.000 2.159 155 N HA 0.228 4.969 4.740 0.002 0.000 0.217 155 N C 0.087 175.735 175.510 0.229 0.000 1.223 155 N CA 0.158 53.329 53.050 0.201 0.000 0.896 155 N CB 1.556 40.103 38.487 0.101 0.000 1.064 155 N HN 0.142 nan 8.380 nan 0.000 0.518 156 A N 0.749 123.725 122.820 0.261 0.000 2.374 156 A HA 0.717 5.038 4.320 0.002 0.000 0.305 156 A C -0.383 177.210 177.584 0.015 0.000 1.053 156 A CA -0.613 51.461 52.037 0.062 0.000 0.726 156 A CB 1.376 20.394 19.000 0.030 0.000 1.229 156 A HN -0.038 nan 8.150 nan 0.000 0.431 157 V N -0.231 119.620 119.914 -0.104 0.000 3.188 157 V HA 0.878 4.999 4.120 0.002 0.000 0.305 157 V C -0.927 175.085 176.094 -0.137 0.000 1.232 157 V CA -1.108 61.085 62.300 -0.177 0.000 1.043 157 V CB 2.021 33.607 31.823 -0.396 0.000 1.068 157 V HN 0.974 nan 8.190 nan 0.000 0.439 158 R N 1.544 121.994 120.500 -0.084 0.000 2.725 158 R HA 0.702 5.043 4.340 0.002 0.000 0.277 158 R C -1.346 174.908 176.300 -0.076 0.000 0.987 158 R CA -0.872 55.194 56.100 -0.057 0.000 0.901 158 R CB 2.439 32.730 30.300 -0.015 0.000 1.207 158 R HN 0.762 nan 8.270 nan 0.000 0.463 159 L N 1.244 122.414 121.223 -0.088 0.000 2.371 159 L HA 0.399 4.740 4.340 0.002 0.000 0.272 159 L C -0.157 176.573 176.870 -0.232 0.000 1.124 159 L CA -0.574 54.130 54.840 -0.226 0.000 0.816 159 L CB 1.346 43.237 42.059 -0.280 0.000 1.129 159 L HN 0.587 nan 8.230 nan 0.000 0.448 160 C N 4.090 123.158 119.300 -0.385 0.000 2.381 160 C HA 0.534 4.995 4.460 0.002 0.000 0.328 160 C C -0.461 174.276 174.990 -0.422 0.000 1.190 160 C CA -0.782 58.087 59.018 -0.248 0.000 1.369 160 C CB -0.302 27.367 27.740 -0.117 0.000 2.029 160 C HN 0.550 nan 8.230 nan 0.000 0.448 161 F N 4.511 124.411 119.950 -0.084 0.000 2.371 161 F HA 0.458 4.986 4.527 0.002 0.000 0.363 161 F C 0.621 176.363 175.800 -0.096 0.000 1.122 161 F CA -0.198 57.742 58.000 -0.099 0.000 1.129 161 F CB 0.958 39.923 39.000 -0.059 0.000 1.173 161 F HN 0.501 nan 8.300 nan 0.000 0.489 162 Q N 3.055 122.857 119.800 0.004 0.000 2.509 162 Q HA 0.455 4.796 4.340 0.002 0.000 0.236 162 Q C -0.661 175.337 176.000 -0.004 0.000 1.073 162 Q CA -0.422 55.355 55.803 -0.043 0.000 0.867 162 Q CB 1.592 30.253 28.738 -0.128 0.000 1.181 162 Q HN 0.459 nan 8.270 nan 0.000 0.526 163 V N 1.500 121.427 119.914 0.021 0.000 2.743 163 V HA 0.506 4.627 4.120 0.002 0.000 0.301 163 V C 0.228 176.292 176.094 -0.050 0.000 1.057 163 V CA -0.385 61.916 62.300 0.001 0.000 1.006 163 V CB 1.970 33.800 31.823 0.012 0.000 1.024 163 V HN 0.623 nan 8.190 nan 0.000 0.473 164 T N 2.800 117.307 114.554 -0.079 0.000 2.949 164 T HA 0.542 4.893 4.350 0.002 0.000 0.300 164 T C -0.269 174.330 174.700 -0.168 0.000 0.988 164 T CA -0.367 61.671 62.100 -0.103 0.000 0.993 164 T CB 1.354 70.182 68.868 -0.067 0.000 0.984 164 T HN 0.656 nan 8.240 nan 0.000 0.442 165 V N 1.979 121.735 119.914 -0.263 0.000 3.770 165 V HA 0.771 4.892 4.120 0.002 0.000 0.288 165 V C -0.429 175.566 176.094 -0.164 0.000 1.291 165 V CA -1.309 60.718 62.300 -0.455 0.000 0.948 165 V CB 1.019 32.102 31.823 -1.234 0.000 1.269 165 V HN 0.724 nan 8.190 nan 0.000 0.469 166 R N 0.547 121.053 120.500 0.010 0.000 2.686 166 R HA 0.536 4.878 4.340 0.002 0.000 0.283 166 R C -1.556 174.876 176.300 0.219 0.000 0.978 166 R CA -0.619 55.568 56.100 0.145 0.000 0.897 166 R CB 1.616 32.025 30.300 0.182 0.000 1.192 166 R HN 0.975 nan 8.270 nan 0.000 0.457 167 D N 1.935 122.405 120.400 0.116 0.000 2.398 167 D HA 0.120 4.761 4.640 0.002 0.000 0.247 167 D C -1.385 174.966 176.300 0.084 0.000 1.227 167 D CA -1.463 52.596 54.000 0.099 0.000 0.980 167 D CB 0.312 41.144 40.800 0.054 0.000 1.106 167 D HN 0.164 nan 8.370 nan 0.000 0.493 168 P HA -0.248 nan 4.420 nan 0.000 0.216 168 P C 1.128 178.445 177.300 0.028 0.000 1.153 168 P CA 1.765 64.886 63.100 0.035 0.000 0.858 168 P CB -0.183 31.533 31.700 0.026 0.000 0.789 169 A N -0.580 122.257 122.820 0.028 0.000 2.225 169 A HA 0.196 4.517 4.320 0.002 0.000 0.215 169 A C 1.830 179.428 177.584 0.024 0.000 1.164 169 A CA 1.429 53.479 52.037 0.022 0.000 0.710 169 A CB -1.553 17.458 19.000 0.019 0.000 0.780 169 A HN 0.365 nan 8.150 nan 0.000 0.473 170 G N -3.624 105.197 108.800 0.035 0.000 2.157 170 G HA2 0.089 4.051 3.960 0.002 0.000 0.248 170 G HA3 0.089 4.051 3.960 0.002 0.000 0.248 170 G C 0.357 175.279 174.900 0.038 0.000 0.979 170 G CA 0.943 46.066 45.100 0.039 0.000 0.650 170 G HN 1.348 nan 8.290 nan 0.000 0.529 171 R N 0.704 121.225 120.500 0.035 0.000 2.500 171 R HA 0.826 5.167 4.340 0.002 0.000 0.277 171 R C -2.342 173.975 176.300 0.027 0.000 1.026 171 R CA -1.174 54.941 56.100 0.025 0.000 1.058 171 R CB -0.017 30.293 30.300 0.017 0.000 1.078 171 R HN 0.282 nan 8.270 nan 0.000 0.509 172 P HA 0.337 nan 4.420 nan 0.000 0.275 172 P C -0.687 176.607 177.300 -0.010 0.000 1.276 172 P CA 0.052 63.152 63.100 0.001 0.000 0.782 172 P CB 0.663 32.359 31.700 -0.007 0.000 0.851 173 L N 5.995 127.207 121.223 -0.020 0.000 2.277 173 L HA 0.461 4.802 4.340 0.002 0.000 0.284 173 L C 0.655 177.494 176.870 -0.051 0.000 1.028 173 L CA -1.367 53.458 54.840 -0.025 0.000 0.835 173 L CB 0.265 42.319 42.059 -0.009 0.000 1.215 173 L HN 0.435 nan 8.230 nan 0.000 0.425 174 L N 2.216 123.415 121.223 -0.040 0.000 2.319 174 L HA 0.704 5.045 4.340 0.002 0.000 0.280 174 L C -0.192 176.657 176.870 -0.034 0.000 1.099 174 L CA -0.660 54.153 54.840 -0.045 0.000 0.828 174 L CB 0.417 42.454 42.059 -0.036 0.000 1.150 174 L HN 0.466 nan 8.230 nan 0.000 0.442 175 L N 2.789 123.991 121.223 -0.035 0.000 2.482 175 L HA 0.317 4.658 4.340 0.002 0.000 0.242 175 L C 0.962 177.837 176.870 0.008 0.000 1.210 175 L CA -0.133 54.704 54.840 -0.005 0.000 0.819 175 L CB 0.231 42.295 42.059 0.007 0.000 1.203 175 L HN 0.716 nan 8.230 nan 0.000 0.495 176 T N 2.647 117.223 114.554 0.037 0.000 2.901 176 T HA 0.239 4.590 4.350 0.002 0.000 0.301 176 T C -2.126 172.598 174.700 0.039 0.000 1.012 176 T CA -0.643 61.483 62.100 0.042 0.000 1.135 176 T CB 0.569 69.480 68.868 0.071 0.000 0.936 176 T HN 0.411 nan 8.240 nan 0.000 0.539 177 P HA 0.316 nan 4.420 nan 0.000 0.275 177 P C -0.738 176.616 177.300 0.090 0.000 1.227 177 P CA -0.462 62.612 63.100 -0.043 0.000 0.781 177 P CB 0.772 32.273 31.700 -0.331 0.000 0.906 178 V N 0.761 120.767 119.914 0.153 0.000 2.715 178 V HA 0.581 4.702 4.120 0.002 0.000 0.310 178 V C -0.684 175.560 176.094 0.249 0.000 1.054 178 V CA -1.083 61.339 62.300 0.203 0.000 0.928 178 V CB 1.681 33.614 31.823 0.183 0.000 1.007 178 V HN 0.193 nan 8.190 nan 0.000 0.437 179 L N 4.011 125.346 121.223 0.185 0.000 2.317 179 L HA 0.760 5.101 4.340 0.002 0.000 0.281 179 L C 0.666 177.633 176.870 0.161 0.000 1.024 179 L CA 0.480 55.395 54.840 0.125 0.000 0.810 179 L CB 1.906 43.934 42.059 -0.051 0.000 1.240 179 L HN 1.155 nan 8.230 nan 0.000 0.427 180 S N 0.886 116.704 115.700 0.197 0.000 2.738 180 S HA 0.574 5.045 4.470 0.002 0.000 0.284 180 S C 0.027 174.759 174.600 0.220 0.000 1.146 180 S CA -0.626 57.730 58.200 0.261 0.000 0.997 180 S CB 0.582 63.966 63.200 0.306 0.000 1.081 180 S HN 0.526 nan 8.310 nan 0.000 0.553 181 H N 1.529 120.640 119.070 0.068 0.000 2.913 181 H HA 0.323 4.880 4.556 0.002 0.000 0.365 181 H C -2.237 173.096 175.328 0.009 0.000 1.155 181 H CA -0.547 55.533 56.048 0.053 0.000 1.417 181 H CB -0.439 29.369 29.762 0.076 0.000 1.386 181 H HN 0.451 nan 8.280 nan 0.000 0.614 182 P HA 0.125 nan 4.420 nan 0.000 0.272 182 P C -0.376 176.783 177.300 -0.235 0.000 1.223 182 P CA 0.238 63.226 63.100 -0.186 0.000 0.784 182 P CB 0.634 32.125 31.700 -0.349 0.000 0.923 183 I N 2.495 122.864 120.570 -0.334 0.000 2.448 183 I HA 0.303 4.474 4.170 0.002 0.000 0.281 183 I C -0.558 175.475 176.117 -0.139 0.000 1.027 183 I CA -0.560 60.671 61.300 -0.115 0.000 1.111 183 I CB 0.623 38.646 38.000 0.037 0.000 1.236 183 I HN 0.155 nan 8.210 nan 0.000 0.452 184 F N 3.466 123.500 119.950 0.139 0.000 2.411 184 F HA 0.220 4.748 4.527 0.002 0.000 0.350 184 F C 0.787 176.451 175.800 -0.225 0.000 1.114 184 F CA -0.628 57.378 58.000 0.010 0.000 1.135 184 F CB 0.535 39.529 39.000 -0.010 0.000 1.120 184 F HN 0.410 nan 8.300 nan 0.000 0.495 185 D N 2.293 122.346 120.400 -0.579 0.000 2.401 185 D HA -0.050 4.591 4.640 0.002 0.000 0.254 185 D C 0.963 177.029 176.300 -0.391 0.000 1.192 185 D CA 0.377 53.697 54.000 -1.133 0.000 0.885 185 D CB 0.531 40.262 40.800 -1.782 0.000 1.147 185 D HN 0.509 nan 8.370 nan 0.000 0.478 186 N N 2.949 121.506 118.700 -0.237 0.000 2.381 186 N HA -0.081 4.661 4.740 0.002 0.000 0.182 186 N C 1.077 176.538 175.510 -0.082 0.000 1.025 186 N CA 0.716 53.709 53.050 -0.096 0.000 0.888 186 N CB 0.167 38.633 38.487 -0.034 0.000 0.965 186 N HN 0.340 nan 8.380 nan 0.000 0.438 187 R N -0.413 120.023 120.500 -0.107 0.000 2.343 187 R HA 0.167 4.509 4.340 0.002 0.000 0.202 187 R C -0.494 175.786 176.300 -0.033 0.000 1.023 187 R CA 0.219 56.294 56.100 -0.042 0.000 1.084 187 R CB 0.124 30.423 30.300 -0.002 0.000 0.956 187 R HN 0.087 nan 8.270 nan 0.000 0.478 188 A N 0.475 123.261 122.820 -0.056 0.000 2.363 188 A HA 0.393 4.714 4.320 0.002 0.000 0.296 188 A C -2.146 175.421 177.584 -0.028 0.000 1.237 188 A CA -1.655 50.365 52.037 -0.029 0.000 0.773 188 A CB 1.279 20.261 19.000 -0.029 0.000 1.153 188 A HN -0.071 nan 8.150 nan 0.000 0.473 189 P HA -0.223 nan 4.420 nan 0.000 0.217 189 P C 1.305 178.585 177.300 -0.033 0.000 1.151 189 P CA 1.818 64.906 63.100 -0.021 0.000 0.849 189 P CB 0.168 31.863 31.700 -0.009 0.000 0.787 190 N N -2.153 116.529 118.700 -0.030 0.000 2.463 190 N HA -0.045 4.696 4.740 0.002 0.000 0.181 190 N C 1.278 176.742 175.510 -0.078 0.000 1.078 190 N CA 1.925 54.948 53.050 -0.045 0.000 0.902 190 N CB -1.084 37.387 38.487 -0.027 0.000 0.970 190 N HN 0.161 nan 8.380 nan 0.000 0.451 191 T N -1.724 112.790 114.554 -0.067 0.000 3.044 191 T HA 0.612 4.963 4.350 0.002 0.000 0.260 191 T C 0.830 175.468 174.700 -0.103 0.000 1.019 191 T CA 0.126 62.165 62.100 -0.102 0.000 0.921 191 T CB 0.109 69.000 68.868 0.039 0.000 1.053 191 T HN 0.436 nan 8.240 nan 0.000 0.533 192 A N 0.665 123.440 122.820 -0.075 0.000 2.259 192 A HA 0.597 4.918 4.320 0.002 0.000 0.278 192 A C 0.219 177.767 177.584 -0.059 0.000 1.107 192 A CA -0.448 51.557 52.037 -0.054 0.000 0.828 192 A CB 0.176 19.152 19.000 -0.040 0.000 1.111 192 A HN 0.461 nan 8.150 nan 0.000 0.498 193 E N -0.198 119.983 120.200 -0.032 0.000 2.373 193 E HA 0.365 4.716 4.350 0.002 0.000 0.267 193 E C -1.036 175.546 176.600 -0.029 0.000 1.032 193 E CA -0.177 56.207 56.400 -0.025 0.000 0.889 193 E CB 0.340 30.038 29.700 -0.003 0.000 0.984 193 E HN 0.483 nan 8.360 nan 0.000 0.425 194 L N 4.429 125.632 121.223 -0.033 0.000 2.307 194 L HA 0.465 4.806 4.340 0.002 0.000 0.282 194 L C 0.010 176.868 176.870 -0.020 0.000 1.051 194 L CA -0.376 54.445 54.840 -0.031 0.000 0.804 194 L CB 1.123 43.158 42.059 -0.041 0.000 1.197 194 L HN 0.526 nan 8.230 nan 0.000 0.431 195 K N 3.749 124.139 120.400 -0.016 0.000 2.571 195 K HA 0.425 4.746 4.320 0.002 0.000 0.252 195 K C -1.504 175.093 176.600 -0.005 0.000 0.956 195 K CA -0.532 55.751 56.287 -0.008 0.000 0.822 195 K CB 1.782 34.281 32.500 -0.001 0.000 1.286 195 K HN 0.483 nan 8.250 nan 0.000 0.439 196 I N 4.868 125.436 120.570 -0.003 0.000 2.322 196 I HA 0.077 4.248 4.170 0.002 0.000 0.292 196 I C 0.981 177.108 176.117 0.017 0.000 1.060 196 I CA -0.634 60.670 61.300 0.006 0.000 1.309 196 I CB 0.830 38.833 38.000 0.004 0.000 1.415 196 I HN 0.762 nan 8.210 nan 0.000 0.492 197 C N 4.848 124.162 119.300 0.022 0.000 2.505 197 C HA 0.161 4.622 4.460 0.002 0.000 0.279 197 C C 1.223 176.231 174.990 0.030 0.000 1.316 197 C CA 0.216 59.248 59.018 0.024 0.000 1.720 197 C CB -0.536 27.218 27.740 0.023 0.000 2.050 197 C HN 0.781 nan 8.230 nan 0.000 0.493 198 R N -1.289 119.236 120.500 0.041 0.000 2.690 198 R HA 0.621 4.962 4.340 0.002 0.000 0.269 198 R C -2.143 174.197 176.300 0.067 0.000 1.037 198 R CA -0.131 55.997 56.100 0.046 0.000 0.877 198 R CB 1.227 31.549 30.300 0.037 0.000 1.255 198 R HN 0.045 nan 8.270 nan 0.000 0.467 199 V N 2.571 122.527 119.914 0.070 0.000 2.841 199 V HA 0.329 4.451 4.120 0.002 0.000 0.310 199 V C 0.274 176.407 176.094 0.065 0.000 1.090 199 V CA -0.621 61.734 62.300 0.093 0.000 0.930 199 V CB 2.034 33.930 31.823 0.120 0.000 1.014 199 V HN 0.909 nan 8.190 nan 0.000 0.425 200 N N 2.587 121.326 118.700 0.065 0.000 2.494 200 N HA 0.027 4.768 4.740 0.002 0.000 0.182 200 N C 0.363 175.871 175.510 -0.003 0.000 1.076 200 N CA 0.907 53.960 53.050 0.006 0.000 0.908 200 N CB 0.608 39.065 38.487 -0.051 0.000 0.967 200 N HN 0.896 nan 8.380 nan 0.000 0.449 201 R N -0.277 120.243 120.500 0.034 0.000 2.634 201 R HA 0.180 4.521 4.340 0.002 0.000 0.263 201 R C -1.757 174.596 176.300 0.088 0.000 1.060 201 R CA -0.594 55.522 56.100 0.027 0.000 0.898 201 R CB 0.454 30.764 30.300 0.016 0.000 1.253 201 R HN 0.236 nan 8.270 nan 0.000 0.461 202 N N 1.399 120.107 118.700 0.014 0.000 2.547 202 N HA 0.109 4.850 4.740 0.002 0.000 0.285 202 N C -0.733 174.472 175.510 -0.508 0.000 1.600 202 N CA -0.468 52.584 53.050 0.004 0.000 0.872 202 N CB 1.550 40.054 38.487 0.028 0.000 1.412 202 N HN 0.361 nan 8.380 nan 0.000 0.489 203 S N 0.308 115.694 115.700 -0.522 0.000 3.393 203 S HA 0.483 4.955 4.470 0.002 0.000 0.209 203 S C 0.899 175.074 174.600 -0.707 0.000 0.897 203 S CA 0.873 58.665 58.200 -0.680 0.000 0.825 203 S CB -0.350 62.666 63.200 -0.306 0.000 0.898 203 S HN 0.657 nan 8.310 nan 0.000 0.615 204 G N 1.776 110.448 108.800 -0.213 0.000 3.087 204 G HA2 -0.170 3.791 3.960 0.002 0.000 0.680 204 G HA3 -0.170 3.791 3.960 0.002 0.000 0.680 204 G C -0.093 174.796 174.900 -0.018 0.000 1.626 204 G CA 0.168 45.267 45.100 -0.002 0.000 1.157 204 G HN 1.518 nan 8.290 nan 0.000 0.599 205 S N -0.639 115.117 115.700 0.094 0.000 2.652 205 S HA 0.430 4.901 4.470 0.002 0.000 0.270 205 S C 1.817 176.619 174.600 0.337 0.000 1.243 205 S CA 0.198 58.479 58.200 0.135 0.000 0.999 205 S CB 1.272 64.527 63.200 0.092 0.000 0.973 205 S HN 2.229 nan 8.310 nan 0.000 0.544 206 C N 0.468 119.922 119.300 0.256 0.000 2.525 206 C HA 0.355 4.816 4.460 0.002 0.000 0.279 206 C C 1.093 176.143 174.990 0.099 0.000 1.437 206 C CA -0.400 58.741 59.018 0.205 0.000 1.704 206 C CB -2.236 25.540 27.740 0.059 0.000 1.672 206 C HN 0.695 nan 8.230 nan 0.000 0.582 207 L N 1.349 122.655 121.223 0.138 0.000 2.766 207 L HA 0.452 4.793 4.340 0.002 0.000 0.242 207 L C 1.555 178.496 176.870 0.119 0.000 1.136 207 L CA 1.126 56.018 54.840 0.086 0.000 0.933 207 L CB -0.786 41.311 42.059 0.063 0.000 1.241 207 L HN 0.635 nan 8.230 nan 0.000 0.522 208 G N -0.217 108.713 108.800 0.217 0.000 2.953 208 G HA2 0.136 4.097 3.960 0.002 0.000 0.421 208 G HA3 0.136 4.097 3.960 0.002 0.000 0.421 208 G C 0.804 175.787 174.900 0.138 0.000 1.531 208 G CA -0.005 45.225 45.100 0.218 0.000 0.971 208 G HN 0.928 nan 8.290 nan 0.000 0.558 209 G N -0.746 108.128 108.800 0.124 0.000 2.380 209 G HA2 -0.145 3.816 3.960 0.002 0.000 0.197 209 G HA3 -0.145 3.816 3.960 0.002 0.000 0.197 209 G C 0.105 175.056 174.900 0.085 0.000 1.001 209 G CA 0.734 45.891 45.100 0.095 0.000 0.668 209 G HN 1.158 nan 8.290 nan 0.000 0.483 210 D N 1.615 122.070 120.400 0.091 0.000 2.488 210 D HA 0.272 4.913 4.640 0.002 0.000 0.238 210 D C 0.436 176.756 176.300 0.033 0.000 1.138 210 D CA 0.569 54.611 54.000 0.070 0.000 0.873 210 D CB 1.263 42.120 40.800 0.095 0.000 1.183 210 D HN 0.585 nan 8.370 nan 0.000 0.458 211 E N 2.104 122.315 120.200 0.018 0.000 2.277 211 E HA 0.454 4.805 4.350 0.002 0.000 0.274 211 E C -0.791 175.764 176.600 -0.074 0.000 1.022 211 E CA -0.511 55.876 56.400 -0.022 0.000 0.853 211 E CB 0.896 30.633 29.700 0.061 0.000 1.086 211 E HN 0.362 nan 8.360 nan 0.000 0.397 212 I N 3.193 123.602 120.570 -0.269 0.000 2.686 212 I HA 0.284 4.455 4.170 0.002 0.000 0.295 212 I C -1.228 174.829 176.117 -0.101 0.000 1.114 212 I CA -0.924 60.223 61.300 -0.255 0.000 1.038 212 I CB 1.619 39.240 38.000 -0.631 0.000 1.238 212 I HN 0.514 nan 8.210 nan 0.000 0.420 213 F N 5.733 125.588 119.950 -0.157 0.000 2.388 213 F HA 0.493 5.020 4.527 0.001 0.000 0.358 213 F C -0.212 175.580 175.800 -0.014 0.000 1.122 213 F CA -0.548 57.416 58.000 -0.059 0.000 1.056 213 F CB 1.425 40.404 39.000 -0.035 0.000 1.155 213 F HN 0.170 nan 8.300 nan 0.000 0.461 214 L N 5.712 127.017 121.223 0.136 0.000 2.313 214 L HA 0.627 4.968 4.340 0.002 0.000 0.283 214 L C -1.528 175.399 176.870 0.094 0.000 1.013 214 L CA -0.535 54.394 54.840 0.148 0.000 0.816 214 L CB 1.080 43.280 42.059 0.235 0.000 1.236 214 L HN 0.456 nan 8.230 nan 0.000 0.419 215 L N 5.736 127.010 121.223 0.086 0.000 2.295 215 L HA 0.603 4.944 4.340 0.002 0.000 0.285 215 L C -0.209 176.684 176.870 0.039 0.000 1.035 215 L CA -0.637 54.240 54.840 0.061 0.000 0.806 215 L CB 1.379 43.476 42.059 0.062 0.000 1.214 215 L HN 0.831 nan 8.230 nan 0.000 0.426 216 C N -0.804 118.510 119.300 0.023 0.000 3.336 216 C HA 0.611 5.072 4.460 0.002 0.000 0.352 216 C C -0.413 174.582 174.990 0.008 0.000 1.567 216 C CA -1.019 58.005 59.018 0.010 0.000 1.328 216 C CB 1.771 29.508 27.740 -0.006 0.000 1.922 216 C HN 0.642 nan 8.230 nan 0.000 0.439 217 D N 0.779 121.180 120.400 0.002 0.000 2.411 217 D HA 0.236 4.877 4.640 0.002 0.000 0.251 217 D C -0.192 176.107 176.300 -0.001 0.000 1.201 217 D CA -0.033 53.968 54.000 0.002 0.000 0.996 217 D CB 0.519 41.319 40.800 -0.000 0.000 1.101 217 D HN 0.421 nan 8.370 nan 0.000 0.504 218 K N 0.593 120.993 120.400 0.000 0.000 2.473 218 K HA 0.052 4.373 4.320 0.002 0.000 0.277 218 K C 0.157 176.753 176.600 -0.008 0.000 1.052 218 K CA 0.285 56.572 56.287 -0.001 0.000 1.114 218 K CB -0.087 32.413 32.500 0.001 0.000 0.869 218 K HN 0.298 nan 8.250 nan 0.000 0.481 219 V N 0.379 120.289 119.914 -0.007 0.000 3.271 219 V HA 0.513 4.634 4.120 0.002 0.000 0.305 219 V C -0.839 175.253 176.094 -0.003 0.000 1.303 219 V CA -1.012 61.282 62.300 -0.010 0.000 1.038 219 V CB 1.785 33.600 31.823 -0.014 0.000 1.197 219 V HN 0.686 nan 8.190 nan 0.000 0.478 220 Q N -0.335 119.466 119.800 0.002 0.000 2.271 220 Q HA 0.390 4.731 4.340 0.002 0.000 0.268 220 Q C 0.238 176.254 176.000 0.025 0.000 1.021 220 Q CA -0.584 55.224 55.803 0.008 0.000 0.802 220 Q CB 2.643 31.381 28.738 0.001 0.000 1.282 220 Q HN 0.866 nan 8.270 nan 0.000 0.431 221 K N 0.732 121.150 120.400 0.031 0.000 2.160 221 K HA -0.224 4.097 4.320 0.002 0.000 0.206 221 K C 0.636 177.263 176.600 0.045 0.000 1.047 221 K CA 1.763 58.086 56.287 0.059 0.000 0.930 221 K CB 0.134 32.660 32.500 0.043 0.000 0.720 221 K HN 0.412 nan 8.250 nan 0.000 0.450 222 E N 0.903 121.112 120.200 0.015 0.000 2.208 222 E HA -0.089 4.262 4.350 0.002 0.000 0.193 222 E C 0.240 176.833 176.600 -0.011 0.000 0.988 222 E CA 1.041 57.438 56.400 -0.005 0.000 0.828 222 E CB 0.098 29.793 29.700 -0.009 0.000 0.763 222 E HN 0.280 nan 8.360 nan 0.000 0.478 223 D N 0.066 120.465 120.400 -0.002 0.000 2.886 223 D HA 0.230 4.871 4.640 0.002 0.000 0.355 223 D C -1.107 175.193 176.300 -0.001 0.000 1.274 223 D CA -0.172 53.819 54.000 -0.014 0.000 0.836 223 D CB 0.078 40.863 40.800 -0.023 0.000 1.109 223 D HN -0.104 nan 8.370 nan 0.000 0.488 224 I N 1.221 121.811 120.570 0.033 0.000 2.984 224 I HA 0.399 4.570 4.170 0.002 0.000 0.303 224 I C -1.500 174.712 176.117 0.158 0.000 1.381 224 I CA -0.623 60.720 61.300 0.072 0.000 0.988 224 I CB 2.258 40.312 38.000 0.089 0.000 1.307 224 I HN 0.301 nan 8.210 nan 0.000 0.460 225 E N 4.082 124.370 120.200 0.146 0.000 2.416 225 E HA 0.533 4.884 4.350 0.002 0.000 0.280 225 E C -1.999 174.658 176.600 0.094 0.000 1.055 225 E CA -0.806 55.718 56.400 0.206 0.000 0.825 225 E CB 2.148 31.870 29.700 0.036 0.000 1.312 225 E HN 0.133 nan 8.360 nan 0.000 0.452 226 V N 2.076 122.035 119.914 0.075 0.000 2.313 226 V HA 0.221 4.343 4.120 0.002 0.000 0.278 226 V C -1.317 174.758 176.094 -0.032 0.000 1.017 226 V CA -0.678 61.520 62.300 -0.169 0.000 0.823 226 V CB 0.422 31.864 31.823 -0.635 0.000 1.010 226 V HN 0.615 nan 8.190 nan 0.000 0.443 227 Y N 5.997 126.172 120.300 -0.209 0.000 2.383 227 Y HA 0.579 5.130 4.550 0.002 0.000 0.344 227 Y C -0.651 175.112 175.900 -0.228 0.000 0.986 227 Y CA -1.447 56.560 58.100 -0.154 0.000 1.175 227 Y CB 0.691 39.072 38.460 -0.133 0.000 1.152 227 Y HN 0.510 nan 8.280 nan 0.000 0.511 228 F N 4.163 123.814 119.950 -0.498 0.000 2.408 228 F HA 0.479 5.007 4.527 0.002 0.000 0.344 228 F C 0.603 175.835 175.800 -0.948 0.000 1.112 228 F CA -0.164 57.515 58.000 -0.534 0.000 1.096 228 F CB 1.669 40.475 39.000 -0.323 0.000 1.129 228 F HN 0.490 nan 8.300 nan 0.000 0.486 229 T N 0.946 115.258 114.554 -0.402 0.000 2.865 229 T HA 0.937 5.288 4.350 0.002 0.000 0.294 229 T C -0.590 174.226 174.700 0.194 0.000 1.119 229 T CA -0.557 61.336 62.100 -0.344 0.000 1.007 229 T CB 1.979 70.634 68.868 -0.355 0.000 1.225 229 T HN 1.077 nan 8.240 nan 0.000 0.515 230 G N 1.228 110.173 108.800 0.242 0.000 2.402 230 G HA2 0.484 4.445 3.960 0.002 0.000 0.301 230 G HA3 0.484 4.445 3.960 0.002 0.000 0.301 230 G C -3.464 171.615 174.900 0.299 0.000 1.615 230 G CA -0.892 44.438 45.100 0.382 0.000 0.889 230 G HN 0.718 nan 8.290 nan 0.000 0.647 231 P HA 0.230 nan 4.420 nan 0.000 0.259 231 P C 1.222 178.626 177.300 0.174 0.000 1.163 231 P CA 2.256 65.452 63.100 0.160 0.000 0.760 231 P CB 0.622 32.400 31.700 0.130 0.000 0.762 232 G N 1.017 109.895 108.800 0.130 0.000 2.166 232 G HA2 -0.234 3.727 3.960 0.002 0.000 0.260 232 G HA3 -0.234 3.727 3.960 0.002 0.000 0.260 232 G C -0.515 174.495 174.900 0.183 0.000 0.986 232 G CA 0.012 45.181 45.100 0.115 0.000 0.683 232 G HN 0.568 nan 8.290 nan 0.000 0.527 233 W N 0.322 121.609 121.300 -0.022 0.000 3.097 233 W HA 0.685 5.346 4.660 0.002 0.000 0.335 233 W C -0.913 175.590 176.519 -0.028 0.000 1.114 233 W CA -1.112 56.200 57.345 -0.055 0.000 1.231 233 W CB 1.285 30.688 29.460 -0.096 0.000 1.388 233 W HN 0.100 nan 8.180 nan 0.000 0.485 234 E N 3.740 123.475 120.200 -0.776 0.000 2.321 234 E HA 0.761 5.112 4.350 0.002 0.000 0.278 234 E C -1.121 174.979 176.600 -0.834 0.000 0.902 234 E CA -0.885 55.039 56.400 -0.792 0.000 0.758 234 E CB 2.169 31.713 29.700 -0.260 0.000 1.213 234 E HN 0.503 nan 8.360 nan 0.000 0.426 235 A N 2.549 124.895 122.820 -0.791 0.000 2.586 235 A HA 0.749 5.070 4.320 0.002 0.000 0.290 235 A C -1.380 176.139 177.584 -0.108 0.000 1.086 235 A CA -0.791 51.017 52.037 -0.382 0.000 0.665 235 A CB 1.579 20.365 19.000 -0.356 0.000 1.279 235 A HN 0.515 nan 8.150 nan 0.000 0.423 236 R N -0.271 120.245 120.500 0.027 0.000 2.803 236 R HA 0.614 4.955 4.340 0.002 0.000 0.276 236 R C 0.326 176.718 176.300 0.153 0.000 0.978 236 R CA -0.445 55.736 56.100 0.136 0.000 0.939 236 R CB 2.115 32.465 30.300 0.083 0.000 1.179 236 R HN 1.000 nan 8.270 nan 0.000 0.472 237 G N 0.327 109.251 108.800 0.207 0.000 2.527 237 G HA2 0.230 4.191 3.960 0.002 0.000 0.248 237 G HA3 0.230 4.191 3.960 0.002 0.000 0.248 237 G C -0.621 174.437 174.900 0.264 0.000 1.231 237 G CA -0.328 44.916 45.100 0.239 0.000 0.838 237 G HN 0.420 nan 8.290 nan 0.000 0.570 238 S N 0.208 116.117 115.700 0.348 0.000 2.437 238 S HA 0.749 5.220 4.470 0.002 0.000 0.305 238 S C -0.706 174.126 174.600 0.387 0.000 1.109 238 S CA -0.466 57.866 58.200 0.221 0.000 1.099 238 S CB 0.666 63.959 63.200 0.155 0.000 1.004 238 S HN 0.779 nan 8.310 nan 0.000 0.475 239 F N -1.007 119.000 119.950 0.094 0.000 2.807 239 F HA 0.788 5.316 4.527 0.002 0.000 0.316 239 F C -0.926 174.889 175.800 0.026 0.000 1.162 239 F CA -0.954 57.095 58.000 0.082 0.000 0.910 239 F CB 0.654 39.730 39.000 0.127 0.000 1.314 239 F HN 0.347 nan 8.300 nan 0.000 0.454 240 S N 0.429 116.258 115.700 0.214 0.000 2.638 240 S HA 0.314 4.785 4.470 0.002 0.000 0.302 240 S C 0.343 175.032 174.600 0.150 0.000 1.096 240 S CA -0.762 57.466 58.200 0.046 0.000 0.953 240 S CB 1.977 65.193 63.200 0.026 0.000 1.107 240 S HN 0.780 nan 8.310 nan 0.000 0.503 241 Q N 0.820 120.650 119.800 0.050 0.000 2.173 241 Q HA -0.218 4.123 4.340 0.002 0.000 0.208 241 Q C 2.099 178.117 176.000 0.029 0.000 0.989 241 Q CA 1.660 57.501 55.803 0.064 0.000 0.872 241 Q CB -0.419 28.328 28.738 0.014 0.000 0.909 241 Q HN 0.794 nan 8.270 nan 0.000 0.420 242 A N 1.328 124.150 122.820 0.005 0.000 2.067 242 A HA -0.158 4.164 4.320 0.002 0.000 0.219 242 A C 1.352 178.853 177.584 -0.139 0.000 1.158 242 A CA 1.282 53.293 52.037 -0.042 0.000 0.661 242 A CB -0.103 18.886 19.000 -0.018 0.000 0.801 242 A HN 0.216 nan 8.150 nan 0.000 0.452 243 D N -0.330 120.011 120.400 -0.098 0.000 2.363 243 D HA 0.058 4.700 4.640 0.002 0.000 0.226 243 D C 0.023 176.056 176.300 -0.444 0.000 1.020 243 D CA 0.398 54.251 54.000 -0.245 0.000 0.892 243 D CB 0.084 40.879 40.800 -0.009 0.000 0.900 243 D HN 0.174 nan 8.370 nan 0.000 0.531 244 V N 1.835 121.580 119.914 -0.282 0.000 2.353 244 V HA 0.071 4.192 4.120 0.002 0.000 0.264 244 V C -0.207 175.734 176.094 -0.256 0.000 1.049 244 V CA -0.460 61.703 62.300 -0.229 0.000 0.896 244 V CB 0.164 31.952 31.823 -0.059 0.000 1.025 244 V HN 0.065 nan 8.190 nan 0.000 0.475 245 H N 6.570 125.604 119.070 -0.060 0.000 2.846 245 H HA 0.407 4.964 4.556 0.002 0.000 0.278 245 H C 0.585 175.901 175.328 -0.020 0.000 1.117 245 H CA -0.619 55.406 56.048 -0.039 0.000 1.406 245 H CB 0.312 30.041 29.762 -0.054 0.000 1.445 245 H HN 0.426 nan 8.280 nan 0.000 0.469 246 R N 2.984 123.536 120.500 0.086 0.000 3.502 246 R HA -0.315 4.026 4.340 0.002 0.000 0.266 246 R C 0.215 176.536 176.300 0.036 0.000 1.077 246 R CA 0.882 57.016 56.100 0.056 0.000 0.718 246 R CB -2.503 27.835 30.300 0.062 0.000 1.120 246 R HN 1.038 nan 8.270 nan 0.000 0.457 247 Q N -3.227 116.586 119.800 0.021 0.000 2.284 247 Q HA -0.281 4.060 4.340 0.002 0.000 0.205 247 Q C 0.932 176.938 176.000 0.011 0.000 0.682 247 Q CA 1.713 57.523 55.803 0.011 0.000 1.401 247 Q CB -1.719 27.026 28.738 0.011 0.000 1.643 247 Q HN 0.572 nan 8.270 nan 0.000 0.717 248 V N -5.062 114.867 119.914 0.025 0.000 3.477 248 V HA 0.787 4.908 4.120 0.002 0.000 0.297 248 V C 0.230 176.343 176.094 0.031 0.000 1.433 248 V CA 0.497 62.812 62.300 0.025 0.000 1.052 248 V CB 1.171 33.012 31.823 0.030 0.000 0.895 248 V HN 0.407 nan 8.190 nan 0.000 0.438 249 A N 0.443 123.287 122.820 0.039 0.000 2.547 249 A HA 0.865 5.187 4.320 0.002 0.000 0.297 249 A C -1.273 176.313 177.584 0.003 0.000 1.056 249 A CA -0.477 51.589 52.037 0.048 0.000 0.688 249 A CB 1.666 20.722 19.000 0.093 0.000 1.282 249 A HN 0.307 nan 8.150 nan 0.000 0.400 250 I N 1.561 122.096 120.570 -0.058 0.000 2.498 250 I HA 0.672 4.843 4.170 0.002 0.000 0.290 250 I C -0.156 175.862 176.117 -0.166 0.000 1.032 250 I CA -0.874 60.310 61.300 -0.194 0.000 1.073 250 I CB 1.990 39.786 38.000 -0.340 0.000 1.251 250 I HN 0.674 nan 8.210 nan 0.000 0.426 251 V N 6.748 126.511 119.914 -0.252 0.000 2.378 251 V HA 0.762 4.883 4.120 0.002 0.000 0.288 251 V C -0.888 175.162 176.094 -0.073 0.000 1.016 251 V CA -0.393 61.719 62.300 -0.313 0.000 0.840 251 V CB 1.251 32.747 31.823 -0.545 0.000 0.994 251 V HN 0.625 nan 8.190 nan 0.000 0.431 252 F N 2.436 122.340 119.950 -0.076 0.000 2.675 252 F HA 0.990 5.519 4.527 0.002 0.000 0.324 252 F C -0.217 175.660 175.800 0.129 0.000 1.106 252 F CA -1.191 56.853 58.000 0.074 0.000 0.970 252 F CB 1.162 40.220 39.000 0.097 0.000 1.385 252 F HN 0.686 nan 8.300 nan 0.000 0.489 253 R N 0.297 121.021 120.500 0.374 0.000 2.445 253 R HA 0.760 5.101 4.340 0.002 0.000 0.308 253 R C -0.108 176.400 176.300 0.346 0.000 0.961 253 R CA -0.385 55.845 56.100 0.216 0.000 0.862 253 R CB -0.176 30.230 30.300 0.176 0.000 1.144 253 R HN 1.439 nan 8.270 nan 0.000 0.447 254 T N 3.812 118.477 114.554 0.185 0.000 2.932 254 T HA 0.487 4.838 4.350 0.002 0.000 0.312 254 T C -1.575 173.155 174.700 0.050 0.000 1.071 254 T CA -1.145 60.997 62.100 0.071 0.000 1.128 254 T CB 0.141 69.005 68.868 -0.006 0.000 0.984 254 T HN 0.547 nan 8.240 nan 0.000 0.549 255 P HA 0.413 nan 4.420 nan 0.000 0.281 255 P C -2.905 174.494 177.300 0.165 0.000 1.264 255 P CA -1.931 61.204 63.100 0.059 0.000 0.824 255 P CB 0.645 32.354 31.700 0.015 0.000 1.092 256 P HA 0.100 nan 4.420 nan 0.000 0.275 256 P C -0.731 176.553 177.300 -0.027 0.000 1.227 256 P CA 0.139 63.277 63.100 0.062 0.000 0.781 256 P CB 0.402 32.130 31.700 0.046 0.000 0.906 257 Y N 2.822 122.796 120.300 -0.544 0.000 2.408 257 Y HA 0.423 4.974 4.550 0.002 0.000 0.324 257 Y C 1.688 177.150 175.900 -0.731 0.000 1.302 257 Y CA -0.084 57.337 58.100 -1.131 0.000 1.384 257 Y CB 0.828 38.278 38.460 -1.684 0.000 1.367 257 Y HN 0.533 nan 8.280 nan 0.000 0.525 258 A N 0.957 122.461 122.820 -2.194 0.000 1.834 258 A HA -0.166 4.155 4.320 0.002 0.000 0.216 258 A C 0.718 177.899 177.584 -0.671 0.000 1.203 258 A CA 1.816 53.102 52.037 -1.251 0.000 0.621 258 A CB -0.976 17.222 19.000 -1.336 0.000 0.841 258 A HN 0.753 nan 8.150 nan 0.000 0.446 259 D N -0.330 119.738 120.400 -0.552 0.000 2.338 259 D HA 0.279 4.920 4.640 0.002 0.000 0.255 259 D C -1.849 174.429 176.300 -0.037 0.000 1.237 259 D CA -1.771 52.151 54.000 -0.130 0.000 0.883 259 D CB 1.167 41.984 40.800 0.028 0.000 1.087 259 D HN 0.017 nan 8.370 nan 0.000 0.485 260 P HA -0.063 nan 4.420 nan 0.000 0.219 260 P C 0.372 177.670 177.300 -0.004 0.000 1.150 260 P CA 0.789 63.872 63.100 -0.028 0.000 0.814 260 P CB 0.269 31.949 31.700 -0.033 0.000 0.787 261 S N -2.157 113.541 115.700 -0.004 0.000 2.449 261 S HA 0.312 4.784 4.470 0.002 0.000 0.237 261 S C 1.056 175.662 174.600 0.010 0.000 1.214 261 S CA -0.442 57.760 58.200 0.002 0.000 1.226 261 S CB -1.348 61.851 63.200 -0.003 0.000 0.904 261 S HN 0.051 nan 8.310 nan 0.000 0.490 262 L N 0.791 122.028 121.223 0.023 0.000 3.163 262 L HA 0.288 4.629 4.340 0.002 0.000 0.261 262 L C 1.011 177.883 176.870 0.004 0.000 1.313 262 L CA 0.285 55.143 54.840 0.030 0.000 1.111 262 L CB -2.017 40.070 42.059 0.047 0.000 1.511 262 L HN 0.688 nan 8.230 nan 0.000 0.419 263 Q N 0.936 120.738 119.800 0.003 0.000 2.304 263 Q HA 0.424 4.765 4.340 0.002 0.000 0.301 263 Q C 0.792 176.787 176.000 -0.008 0.000 1.063 263 Q CA 0.722 56.522 55.803 -0.004 0.000 0.947 263 Q CB 0.236 28.973 28.738 -0.003 0.000 1.201 263 Q HN 1.699 nan 8.270 nan 0.000 0.389 264 A N 2.520 125.331 122.820 -0.015 0.000 2.434 264 A HA -0.050 4.271 4.320 0.002 0.000 0.686 264 A C -2.529 175.037 177.584 -0.031 0.000 0.139 264 A CA -1.140 50.886 52.037 -0.019 0.000 0.030 264 A CB -1.273 17.721 19.000 -0.011 0.000 3.972 264 A HN 0.528 nan 8.150 nan 0.000 0.548 265 P HA 0.237 nan 4.420 nan 0.000 0.261 265 P C -0.189 177.075 177.300 -0.060 0.000 1.165 265 P CA 0.341 63.406 63.100 -0.059 0.000 0.759 265 P CB 0.752 32.416 31.700 -0.060 0.000 0.772 266 V N 5.216 125.075 119.914 -0.092 0.000 2.444 266 V HA 0.417 4.538 4.120 0.002 0.000 0.294 266 V C -0.105 175.952 176.094 -0.062 0.000 1.022 266 V CA -0.891 61.349 62.300 -0.101 0.000 0.850 266 V CB 1.021 32.703 31.823 -0.235 0.000 0.992 266 V HN 0.500 nan 8.190 nan 0.000 0.426 267 R N 6.786 127.290 120.500 0.006 0.000 2.207 267 R HA 0.674 5.015 4.340 0.002 0.000 0.334 267 R C -0.604 175.791 176.300 0.158 0.000 1.013 267 R CA -0.313 55.828 56.100 0.068 0.000 0.858 267 R CB 1.356 31.683 30.300 0.045 0.000 1.094 267 R HN 0.634 nan 8.270 nan 0.000 0.457 268 V N 0.211 120.297 119.914 0.286 0.000 3.345 268 V HA 0.635 4.756 4.120 0.002 0.000 0.308 268 V C -0.193 176.095 176.094 0.323 0.000 1.168 268 V CA -0.883 61.652 62.300 0.391 0.000 1.024 268 V CB 1.846 34.089 31.823 0.699 0.000 1.211 268 V HN 0.737 nan 8.190 nan 0.000 0.461 269 S N 1.482 117.344 115.700 0.269 0.000 2.501 269 S HA 0.735 5.206 4.470 0.002 0.000 0.301 269 S C -0.600 173.983 174.600 -0.028 0.000 1.096 269 S CA -0.541 57.727 58.200 0.113 0.000 1.063 269 S CB 1.170 64.405 63.200 0.057 0.000 1.042 269 S HN 0.958 nan 8.310 nan 0.000 0.494 270 M N 4.174 123.679 119.600 -0.159 0.000 2.263 270 M HA 0.451 4.933 4.480 0.002 0.000 0.295 270 M C -1.666 174.452 176.300 -0.302 0.000 1.028 270 M CA -0.313 54.680 55.300 -0.511 0.000 0.921 270 M CB 1.228 33.419 32.600 -0.683 0.000 1.601 270 M HN 0.798 nan 8.290 nan 0.000 0.440 271 Q N 4.020 123.649 119.800 -0.285 0.000 2.456 271 Q HA 0.610 4.951 4.340 0.002 0.000 0.284 271 Q C -1.691 174.242 176.000 -0.111 0.000 1.061 271 Q CA -1.175 54.550 55.803 -0.129 0.000 0.799 271 Q CB 2.273 30.994 28.738 -0.028 0.000 1.445 271 Q HN 0.733 nan 8.270 nan 0.000 0.411 272 L N 1.427 122.602 121.223 -0.080 0.000 2.371 272 L HA 0.534 4.875 4.340 0.002 0.000 0.272 272 L C -0.014 176.827 176.870 -0.048 0.000 1.124 272 L CA -0.320 54.477 54.840 -0.072 0.000 0.816 272 L CB 0.925 42.947 42.059 -0.062 0.000 1.129 272 L HN 0.639 nan 8.230 nan 0.000 0.448 273 R N 3.002 123.472 120.500 -0.050 0.000 2.621 273 R HA 0.433 4.774 4.340 0.002 0.000 0.284 273 R C -1.072 175.184 176.300 -0.074 0.000 0.998 273 R CA -0.824 55.227 56.100 -0.081 0.000 0.895 273 R CB 1.693 31.910 30.300 -0.137 0.000 1.195 273 R HN 0.581 nan 8.270 nan 0.000 0.450 274 R N 5.690 126.137 120.500 -0.089 0.000 2.288 274 R HA 0.332 4.673 4.340 0.002 0.000 0.326 274 R C -2.132 174.111 176.300 -0.095 0.000 0.959 274 R CA -1.990 54.063 56.100 -0.078 0.000 0.834 274 R CB 1.403 31.655 30.300 -0.081 0.000 1.157 274 R HN 0.419 nan 8.270 nan 0.000 0.470 275 P HA -0.256 nan 4.420 nan 0.000 0.212 275 P C 1.236 178.485 177.300 -0.084 0.000 1.178 275 P CA 2.000 65.045 63.100 -0.091 0.000 0.915 275 P CB 0.140 31.793 31.700 -0.078 0.000 0.788 276 S N -0.762 114.896 115.700 -0.071 0.000 2.389 276 S HA -0.261 4.210 4.470 0.002 0.000 0.231 276 S C 1.436 175.990 174.600 -0.076 0.000 1.052 276 S CA 2.332 60.494 58.200 -0.064 0.000 1.053 276 S CB -1.464 61.702 63.200 -0.055 0.000 0.886 276 S HN 0.098 nan 8.310 nan 0.000 0.456 277 D N 0.393 120.734 120.400 -0.098 0.000 2.392 277 D HA 0.280 4.921 4.640 0.002 0.000 0.206 277 D C 0.814 177.047 176.300 -0.111 0.000 1.046 277 D CA 0.170 54.098 54.000 -0.119 0.000 0.865 277 D CB -0.070 40.624 40.800 -0.176 0.000 0.969 277 D HN 0.459 nan 8.370 nan 0.000 0.509 278 R N -0.212 120.221 120.500 -0.111 0.000 3.951 278 R HA -0.187 4.154 4.340 0.002 0.000 0.352 278 R C -0.088 176.139 176.300 -0.123 0.000 1.178 278 R CA 0.542 56.569 56.100 -0.122 0.000 0.949 278 R CB -1.798 28.440 30.300 -0.104 0.000 1.452 278 R HN 0.124 nan 8.270 nan 0.000 0.540 279 E N 1.064 121.192 120.200 -0.121 0.000 2.366 279 E HA 0.479 4.830 4.350 0.002 0.000 0.266 279 E C -0.368 176.175 176.600 -0.096 0.000 1.051 279 E CA -0.005 56.329 56.400 -0.109 0.000 0.884 279 E CB 0.675 30.297 29.700 -0.131 0.000 1.006 279 E HN 0.246 nan 8.360 nan 0.000 0.417 280 L N 1.861 123.043 121.223 -0.069 0.000 2.333 280 L HA 0.518 4.859 4.340 0.002 0.000 0.263 280 L C -0.036 176.816 176.870 -0.030 0.000 1.014 280 L CA -1.086 53.726 54.840 -0.047 0.000 0.820 280 L CB 2.069 44.114 42.059 -0.023 0.000 1.352 280 L HN 0.640 nan 8.230 nan 0.000 0.421 281 S N -0.759 114.927 115.700 -0.023 0.000 2.730 281 S HA 0.682 5.153 4.470 0.002 0.000 0.284 281 S C -0.013 174.584 174.600 -0.005 0.000 1.153 281 S CA -0.352 57.838 58.200 -0.017 0.000 0.995 281 S CB 1.318 64.504 63.200 -0.023 0.000 1.058 281 S HN 0.671 nan 8.310 nan 0.000 0.552 282 E N 0.527 120.727 120.200 -0.001 0.000 2.398 282 E HA 0.449 4.800 4.350 0.002 0.000 0.263 282 E C -2.693 173.909 176.600 0.003 0.000 1.046 282 E CA -1.974 54.430 56.400 0.007 0.000 0.908 282 E CB -1.479 28.226 29.700 0.009 0.000 0.963 282 E HN 0.660 nan 8.360 nan 0.000 0.431 283 P HA 0.132 nan 4.420 nan 0.000 0.269 283 P C 0.442 177.746 177.300 0.006 0.000 1.217 283 P CA -0.008 63.094 63.100 0.003 0.000 0.783 283 P CB 0.549 32.261 31.700 0.020 0.000 0.898 284 M N 0.760 120.360 119.600 0.001 0.000 2.730 284 M HA 0.215 4.696 4.480 0.002 0.000 0.258 284 M C -0.589 175.746 176.300 0.059 0.000 1.279 284 M CA 0.876 56.191 55.300 0.025 0.000 1.183 284 M CB -0.172 32.439 32.600 0.019 0.000 1.291 284 M HN 0.364 nan 8.290 nan 0.000 0.518 285 E N -0.287 119.963 120.200 0.084 0.000 7.581 285 E HA -0.106 4.245 4.350 0.002 0.000 0.426 285 E C -1.614 175.118 176.600 0.219 0.000 0.500 285 E CA 0.517 56.992 56.400 0.126 0.000 0.975 285 E CB -1.256 28.491 29.700 0.078 0.000 0.955 285 E HN 0.449 nan 8.360 nan 0.000 0.262 286 F N 3.345 123.324 119.950 0.049 0.000 2.678 286 F HA 0.575 5.103 4.527 0.002 0.000 0.308 286 F C -1.455 174.354 175.800 0.014 0.000 1.118 286 F CA -0.367 57.658 58.000 0.042 0.000 0.959 286 F CB 1.800 40.871 39.000 0.119 0.000 1.305 286 F HN 0.454 nan 8.300 nan 0.000 0.443 287 Q N 4.025 123.468 119.800 -0.596 0.000 2.325 287 Q HA 0.310 4.651 4.340 0.002 0.000 0.270 287 Q C -1.895 173.778 176.000 -0.545 0.000 1.020 287 Q CA -0.889 54.691 55.803 -0.372 0.000 0.785 287 Q CB 2.596 31.164 28.738 -0.284 0.000 1.259 287 Q HN 0.613 nan 8.270 nan 0.000 0.452 288 Y N 1.311 121.495 120.300 -0.193 0.000 2.365 288 Y HA 0.436 4.987 4.550 0.002 0.000 0.340 288 Y C 0.488 176.259 175.900 -0.214 0.000 1.016 288 Y CA -0.092 57.903 58.100 -0.175 0.000 1.196 288 Y CB 0.765 39.002 38.460 -0.372 0.000 1.167 288 Y HN 0.505 nan 8.280 nan 0.000 0.509 289 L N 5.574 126.778 121.223 -0.032 0.000 2.334 289 L HA 0.771 5.112 4.340 0.002 0.000 0.273 289 L C -2.457 174.412 176.870 -0.002 0.000 1.013 289 L CA -2.703 52.110 54.840 -0.045 0.000 0.816 289 L CB 0.914 42.923 42.059 -0.083 0.000 1.278 289 L HN 0.443 nan 8.230 nan 0.000 0.431 290 P HA 0.409 nan 4.420 nan 0.000 0.266 290 P C 0.000 177.305 177.300 0.008 0.000 1.193 290 P CA 1.723 64.824 63.100 0.002 0.000 0.770 290 P CB 0.135 31.831 31.700 -0.007 0.000 0.836 291 D N 0.000 120.409 120.400 0.015 0.000 6.856 291 D HA 0.000 4.641 4.640 0.002 0.000 0.175 291 D CA 0.000 54.010 54.000 0.016 0.000 0.868 291 D CB 0.000 40.804 40.800 0.007 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683