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 2uyi_1_A DATA FIRST_RESID 16 DATA SEQUENCE GKNIQVVVRC RPFNLAERKA SAHSIVECDP VRKEVSVRTG GLADKSSRKT DATA SEQUENCE YTFDMVFGAS TKQIDVYRSV VCPILDEVIM GYNCTIFAYG QTGTGKTFTM DATA SEQUENCE EGERSPNEEY TWEEDPLAGI IPRTLHQIFE KLTDNGTEFS VKVSLLEIYN DATA SEQUENCE EELFDLLNPS SDVSERLQMF DDPRNKRGVI IKGLEEITVH NKDEVYQILE DATA SEQUENCE KGAAKRTTAA TLMNAYSSRS HSVFSVTIHM KETTIDGEEL VKIGKLNLVD DATA SEQUENCE LAGSENXXXX XXXXXXXXXX XXINQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 16 G C 0.000 174.875 174.900 -0.041 0.000 0.946 16 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 17 K N 0.540 120.919 120.400 -0.035 0.000 2.560 17 K HA 0.152 4.476 4.320 0.005 0.000 0.276 17 K C -0.465 176.122 176.600 -0.022 0.000 1.025 17 K CA -0.609 55.657 56.287 -0.035 0.000 0.974 17 K CB 0.637 33.106 32.500 -0.052 0.000 1.347 17 K HN 0.654 nan 8.250 nan 0.000 0.447 18 N N 3.515 122.203 118.700 -0.020 0.000 2.374 18 N HA 0.087 4.830 4.740 0.005 0.000 0.241 18 N C -0.122 175.386 175.510 -0.003 0.000 1.262 18 N CA 0.060 53.100 53.050 -0.016 0.000 0.880 18 N CB 0.510 38.982 38.487 -0.025 0.000 1.105 18 N HN 0.375 nan 8.380 nan 0.000 0.438 19 I N 2.173 122.746 120.570 0.004 0.000 2.533 19 I HA -0.071 4.102 4.170 0.005 0.000 0.284 19 I C 0.515 176.653 176.117 0.034 0.000 1.109 19 I CA 0.279 61.597 61.300 0.029 0.000 1.412 19 I CB 0.348 38.367 38.000 0.030 0.000 1.396 19 I HN 0.316 nan 8.210 nan 0.000 0.543 20 Q N 5.618 125.450 119.800 0.053 0.000 2.261 20 Q HA 0.467 4.810 4.340 0.005 0.000 0.252 20 Q C -0.998 175.061 176.000 0.098 0.000 0.915 20 Q CA -0.528 55.315 55.803 0.066 0.000 0.915 20 Q CB 2.207 30.982 28.738 0.063 0.000 1.204 20 Q HN 0.412 nan 8.270 nan 0.000 0.421 21 V N 2.893 122.882 119.914 0.125 0.000 2.483 21 V HA 0.446 4.570 4.120 0.005 0.000 0.297 21 V C -0.402 175.793 176.094 0.168 0.000 1.027 21 V CA -0.815 61.578 62.300 0.155 0.000 0.855 21 V CB 1.692 33.641 31.823 0.209 0.000 0.995 21 V HN 0.625 nan 8.190 nan 0.000 0.424 22 V N 4.440 124.412 119.914 0.098 0.000 2.769 22 V HA 0.848 4.971 4.120 0.005 0.000 0.312 22 V C -0.799 175.258 176.094 -0.061 0.000 1.061 22 V CA -0.513 61.836 62.300 0.083 0.000 0.931 22 V CB 2.239 34.209 31.823 0.244 0.000 1.010 22 V HN 0.521 nan 8.190 nan 0.000 0.433 23 V N 5.633 125.462 119.914 -0.142 0.000 2.435 23 V HA 0.632 4.755 4.120 0.005 0.000 0.290 23 V C 0.068 176.181 176.094 0.031 0.000 1.030 23 V CA -0.613 61.556 62.300 -0.217 0.000 0.881 23 V CB 1.646 33.192 31.823 -0.462 0.000 0.983 23 V HN 1.042 nan 8.190 nan 0.000 0.445 24 R N 3.706 124.229 120.500 0.039 0.000 2.409 24 R HA 0.482 4.825 4.340 0.005 0.000 0.313 24 R C -0.935 175.376 176.300 0.018 0.000 0.953 24 R CA -0.385 55.773 56.100 0.097 0.000 0.849 24 R CB 1.214 31.561 30.300 0.078 0.000 1.171 24 R HN 0.773 nan 8.270 nan 0.000 0.458 25 C N 5.776 125.083 119.300 0.012 0.000 2.514 25 C HA 0.386 4.849 4.460 0.005 0.000 0.392 25 C C 0.630 175.578 174.990 -0.069 0.000 1.294 25 C CA -0.576 58.415 59.018 -0.046 0.000 1.957 25 C CB -0.223 27.483 27.740 -0.056 0.000 2.541 25 C HN 0.963 nan 8.230 nan 0.000 0.569 26 R N 7.097 127.527 120.500 -0.117 0.000 2.560 26 R HA 0.625 4.968 4.340 0.005 0.000 0.270 26 R C -2.560 173.613 176.300 -0.212 0.000 1.074 26 R CA -0.931 55.073 56.100 -0.160 0.000 1.140 26 R CB 0.067 30.257 30.300 -0.183 0.000 1.073 26 R HN 0.502 nan 8.270 nan 0.000 0.527 27 P HA 0.046 nan 4.420 nan 0.000 0.276 27 P C -0.700 176.481 177.300 -0.199 0.000 1.252 27 P CA -0.386 62.605 63.100 -0.181 0.000 0.802 27 P CB 0.403 32.046 31.700 -0.094 0.000 1.035 28 F N 0.958 120.877 119.950 -0.052 0.000 2.595 28 F HA -0.017 4.511 4.527 0.003 0.000 0.359 28 F C 1.780 177.541 175.800 -0.064 0.000 1.147 28 F CA 0.286 58.253 58.000 -0.056 0.000 1.341 28 F CB -0.048 38.922 39.000 -0.051 0.000 1.104 28 F HN 0.395 nan 8.300 nan 0.000 0.603 29 N N 1.462 120.255 118.700 0.154 0.000 2.593 29 N HA 0.245 4.988 4.740 0.005 0.000 0.304 29 N C 0.663 176.198 175.510 0.042 0.000 1.296 29 N CA -0.636 52.444 53.050 0.051 0.000 0.950 29 N CB 0.093 38.592 38.487 0.020 0.000 1.127 29 N HN 0.595 nan 8.380 nan 0.000 0.587 30 L N -0.926 120.305 121.223 0.014 0.000 1.955 30 L HA -0.188 4.155 4.340 0.005 0.000 0.213 30 L C 2.424 179.285 176.870 -0.015 0.000 1.072 30 L CA 2.081 56.921 54.840 -0.001 0.000 0.755 30 L CB -0.856 41.202 42.059 -0.002 0.000 0.888 30 L HN 0.785 nan 8.230 nan 0.000 0.432 31 A N -0.234 122.579 122.820 -0.012 0.000 1.903 31 A HA -0.317 4.006 4.320 0.005 0.000 0.219 31 A C 2.014 179.568 177.584 -0.050 0.000 1.191 31 A CA 2.383 54.406 52.037 -0.023 0.000 0.638 31 A CB -0.725 18.268 19.000 -0.012 0.000 0.823 31 A HN 0.602 nan 8.150 nan 0.000 0.451 32 E N -1.116 119.061 120.200 -0.038 0.000 2.106 32 E HA -0.135 4.218 4.350 0.005 0.000 0.192 32 E C 2.360 178.796 176.600 -0.274 0.000 0.984 32 E CA 0.944 57.269 56.400 -0.125 0.000 0.806 32 E CB -0.130 29.582 29.700 0.020 0.000 0.750 32 E HN 0.552 nan 8.360 nan 0.000 0.458 33 R N 1.024 121.427 120.500 -0.161 0.000 2.075 33 R HA -0.130 4.213 4.340 0.005 0.000 0.232 33 R C 2.379 178.586 176.300 -0.154 0.000 1.126 33 R CA 1.630 57.628 56.100 -0.170 0.000 0.963 33 R CB -0.101 30.168 30.300 -0.053 0.000 0.858 33 R HN 0.065 nan 8.270 nan 0.000 0.435 34 K N -0.005 120.332 120.400 -0.105 0.000 2.211 34 K HA 0.019 4.342 4.320 0.005 0.000 0.203 34 K C 1.424 177.960 176.600 -0.107 0.000 1.050 34 K CA 1.491 57.726 56.287 -0.087 0.000 0.945 34 K CB 0.080 32.547 32.500 -0.054 0.000 0.732 34 K HN 0.048 nan 8.250 nan 0.000 0.451 35 A N 0.912 123.650 122.820 -0.137 0.000 2.276 35 A HA 0.144 4.467 4.320 0.005 0.000 0.212 35 A C 0.406 177.870 177.584 -0.201 0.000 1.230 35 A CA 0.218 52.172 52.037 -0.139 0.000 0.844 35 A CB -0.468 18.457 19.000 -0.124 0.000 0.860 35 A HN 0.327 nan 8.150 nan 0.000 0.486 36 S N -0.828 114.724 115.700 -0.246 0.000 3.410 36 S HA -0.181 4.292 4.470 0.005 0.000 0.369 36 S C 0.643 174.892 174.600 -0.585 0.000 0.961 36 S CA 0.331 58.315 58.200 -0.360 0.000 1.248 36 S CB -1.742 61.322 63.200 -0.226 0.000 0.914 36 S HN 1.415 nan 8.310 nan 0.000 0.497 37 A N 1.262 123.677 122.820 -0.675 0.000 2.462 37 A HA 0.487 4.810 4.320 0.005 0.000 0.243 37 A C 0.005 177.058 177.584 -0.884 0.000 1.076 37 A CA 0.051 51.636 52.037 -0.754 0.000 0.773 37 A CB 0.169 18.575 19.000 -0.991 0.000 1.010 37 A HN 0.668 nan 8.150 nan 0.000 0.493 38 H N 1.019 119.980 119.070 -0.183 0.000 2.476 38 H HA 0.409 4.968 4.556 0.004 0.000 0.328 38 H C 0.418 175.921 175.328 0.291 0.000 1.073 38 H CA 0.080 56.146 56.048 0.031 0.000 1.229 38 H CB 1.519 31.298 29.762 0.029 0.000 1.432 38 H HN 0.653 nan 8.280 nan 0.000 0.477 39 S N 2.414 118.453 115.700 0.566 0.000 2.537 39 S HA 0.014 4.487 4.470 0.005 0.000 0.286 39 S C 1.298 176.038 174.600 0.234 0.000 1.299 39 S CA -0.529 57.928 58.200 0.428 0.000 1.067 39 S CB -0.024 63.310 63.200 0.224 0.000 0.864 39 S HN 0.693 nan 8.310 nan 0.000 0.494 40 I N 3.134 123.802 120.570 0.164 0.000 3.875 40 I HA 0.449 4.622 4.170 0.005 0.000 0.329 40 I C -0.460 175.704 176.117 0.078 0.000 1.295 40 I CA -0.263 61.104 61.300 0.112 0.000 1.129 40 I CB 0.338 38.398 38.000 0.100 0.000 1.008 40 I HN 0.234 nan 8.210 nan 0.000 0.413 41 V N 1.502 121.451 119.914 0.058 0.000 2.540 41 V HA 0.446 4.569 4.120 0.005 0.000 0.302 41 V C -0.529 175.591 176.094 0.043 0.000 1.035 41 V CA -0.394 61.931 62.300 0.041 0.000 0.873 41 V CB 1.908 33.730 31.823 -0.003 0.000 0.992 41 V HN 0.264 nan 8.190 nan 0.000 0.428 42 E N 2.721 122.954 120.200 0.055 0.000 2.210 42 E HA 0.544 4.897 4.350 0.005 0.000 0.266 42 E C -1.505 175.128 176.600 0.054 0.000 0.883 42 E CA -0.433 55.998 56.400 0.051 0.000 0.761 42 E CB 1.919 31.650 29.700 0.052 0.000 1.156 42 E HN 0.678 nan 8.360 nan 0.000 0.412 43 C N 2.269 121.595 119.300 0.043 0.000 2.322 43 C HA 0.426 4.889 4.460 0.005 0.000 0.324 43 C C -0.473 174.535 174.990 0.030 0.000 1.284 43 C CA -0.740 58.303 59.018 0.042 0.000 1.606 43 C CB 0.570 28.329 27.740 0.032 0.000 2.251 43 C HN 0.684 nan 8.230 nan 0.000 0.502 44 D N 3.145 123.562 120.400 0.028 0.000 2.404 44 D HA 0.340 4.983 4.640 0.005 0.000 0.267 44 D C -1.785 174.510 176.300 -0.008 0.000 1.194 44 D CA -1.827 52.181 54.000 0.013 0.000 0.910 44 D CB 1.236 42.049 40.800 0.021 0.000 1.090 44 D HN 0.136 nan 8.370 nan 0.000 0.511 45 P HA -0.173 nan 4.420 nan 0.000 0.216 45 P C 1.598 178.855 177.300 -0.073 0.000 1.153 45 P CA 0.430 63.469 63.100 -0.103 0.000 0.858 45 P CB 0.447 32.069 31.700 -0.131 0.000 0.789 46 V N -0.494 119.396 119.914 -0.039 0.000 2.407 46 V HA -0.182 3.941 4.120 0.005 0.000 0.248 46 V C 2.184 178.268 176.094 -0.016 0.000 1.055 46 V CA 1.785 64.069 62.300 -0.026 0.000 1.049 46 V CB -0.629 31.186 31.823 -0.014 0.000 0.662 46 V HN -0.022 nan 8.190 nan 0.000 0.455 47 R N -0.403 120.094 120.500 -0.006 0.000 2.320 47 R HA 0.140 4.483 4.340 0.005 0.000 0.211 47 R C 0.372 176.679 176.300 0.012 0.000 0.931 47 R CA 0.004 56.105 56.100 0.002 0.000 1.071 47 R CB -0.004 30.299 30.300 0.006 0.000 1.025 47 R HN 0.457 nan 8.270 nan 0.000 0.495 48 K N 1.118 121.522 120.400 0.007 0.000 3.257 48 K HA -0.223 4.101 4.320 0.005 0.000 0.270 48 K C -0.874 175.789 176.600 0.106 0.000 0.984 48 K CA 0.894 57.200 56.287 0.032 0.000 0.739 48 K CB -1.005 31.511 32.500 0.028 0.000 1.351 48 K HN 0.342 nan 8.250 nan 0.000 0.463 49 E N 0.803 121.066 120.200 0.104 0.000 2.275 49 E HA 0.404 4.757 4.350 0.005 0.000 0.270 49 E C -1.459 175.240 176.600 0.165 0.000 0.882 49 E CA -0.796 55.687 56.400 0.138 0.000 0.758 49 E CB 2.299 32.043 29.700 0.073 0.000 1.195 49 E HN 0.116 nan 8.360 nan 0.000 0.419 50 V N 2.451 122.519 119.914 0.256 0.000 2.495 50 V HA 0.627 4.750 4.120 0.005 0.000 0.298 50 V C -1.060 175.171 176.094 0.229 0.000 1.031 50 V CA -0.232 62.199 62.300 0.218 0.000 0.871 50 V CB 1.778 33.721 31.823 0.201 0.000 0.988 50 V HN 0.535 nan 8.190 nan 0.000 0.432 51 S N 4.823 120.612 115.700 0.147 0.000 2.449 51 S HA 0.793 5.266 4.470 0.005 0.000 0.310 51 S C -0.855 173.815 174.600 0.117 0.000 1.096 51 S CA -0.494 57.776 58.200 0.117 0.000 1.095 51 S CB 1.255 64.495 63.200 0.067 0.000 1.007 51 S HN 0.921 nan 8.310 nan 0.000 0.474 52 V N 5.838 125.830 119.914 0.129 0.000 2.495 52 V HA 0.519 4.642 4.120 0.005 0.000 0.298 52 V C 0.272 176.415 176.094 0.082 0.000 1.031 52 V CA -0.973 61.398 62.300 0.118 0.000 0.871 52 V CB 1.571 33.494 31.823 0.167 0.000 0.988 52 V HN 0.845 nan 8.190 nan 0.000 0.432 53 R N 2.487 123.029 120.500 0.071 0.000 2.248 53 R HA 0.221 4.564 4.340 0.005 0.000 0.337 53 R C 0.966 177.299 176.300 0.055 0.000 1.085 53 R CA 0.342 56.476 56.100 0.055 0.000 0.934 53 R CB 0.673 31.007 30.300 0.056 0.000 1.034 53 R HN 0.950 nan 8.270 nan 0.000 0.465 54 T N 0.273 114.854 114.554 0.045 0.000 3.107 54 T HA 0.279 4.632 4.350 0.005 0.000 0.249 54 T C 0.963 175.684 174.700 0.035 0.000 1.096 54 T CA 0.361 62.487 62.100 0.045 0.000 1.012 54 T CB 0.819 69.712 68.868 0.043 0.000 0.977 54 T HN 0.659 nan 8.240 nan 0.000 0.527 55 G N 0.370 109.189 108.800 0.031 0.000 4.328 55 G HA2 0.341 4.304 3.960 0.005 0.000 0.133 55 G HA3 0.341 4.304 3.960 0.005 0.000 0.133 55 G C 1.029 175.942 174.900 0.022 0.000 1.397 55 G CA 0.248 45.363 45.100 0.025 0.000 1.001 55 G HN 0.498 nan 8.290 nan 0.000 0.325 56 G N 0.769 109.579 108.800 0.016 0.000 3.993 56 G HA2 0.130 4.093 3.960 0.005 0.000 0.231 56 G HA3 0.130 4.093 3.960 0.005 0.000 0.231 56 G C 0.428 175.333 174.900 0.009 0.000 0.886 56 G CA 1.591 46.697 45.100 0.010 0.000 0.729 56 G HN 1.107 nan 8.290 nan 0.000 1.434 57 L N -3.214 118.012 121.223 0.005 0.000 2.801 57 L HA 0.563 4.906 4.340 0.005 0.000 0.264 57 L C 1.093 177.957 176.870 -0.010 0.000 1.086 57 L CA -0.292 54.546 54.840 -0.003 0.000 0.920 57 L CB 1.672 43.725 42.059 -0.009 0.000 1.529 57 L HN 0.436 nan 8.230 nan 0.000 0.399 58 A N -0.694 122.107 122.820 -0.032 0.000 2.238 58 A HA 0.004 4.327 4.320 0.005 0.000 0.208 58 A C 0.944 178.506 177.584 -0.037 0.000 1.177 58 A CA 1.429 53.439 52.037 -0.045 0.000 0.804 58 A CB -0.496 18.441 19.000 -0.105 0.000 0.823 58 A HN 0.815 nan 8.150 nan 0.000 0.482 59 D N -0.320 120.064 120.400 -0.027 0.000 2.716 59 D HA 0.094 4.737 4.640 0.005 0.000 0.273 59 D C 0.506 176.799 176.300 -0.013 0.000 1.024 59 D CA 0.857 54.844 54.000 -0.021 0.000 0.944 59 D CB 0.194 40.980 40.800 -0.022 0.000 1.186 59 D HN 0.425 nan 8.370 nan 0.000 0.485 60 K N -0.327 120.068 120.400 -0.009 0.000 2.535 60 K HA 0.595 4.918 4.320 0.005 0.000 0.251 60 K C -1.527 175.072 176.600 -0.002 0.000 0.942 60 K CA -0.884 55.400 56.287 -0.005 0.000 0.798 60 K CB 2.122 34.619 32.500 -0.005 0.000 1.267 60 K HN -0.021 nan 8.250 nan 0.000 0.434 61 S N 0.842 116.542 115.700 -0.000 0.000 2.543 61 S HA 0.408 4.882 4.470 0.005 0.000 0.273 61 S C -0.821 173.780 174.600 0.003 0.000 1.152 61 S CA -0.682 57.520 58.200 0.004 0.000 0.910 61 S CB 1.350 64.555 63.200 0.008 0.000 1.105 61 S HN 0.804 nan 8.310 nan 0.000 0.465 62 S N 3.559 119.261 115.700 0.004 0.000 2.565 62 S HA 0.715 5.188 4.470 0.005 0.000 0.274 62 S C -0.177 174.427 174.600 0.006 0.000 1.309 62 S CA -0.821 57.379 58.200 0.000 0.000 1.043 62 S CB 0.442 63.641 63.200 -0.001 0.000 0.939 62 S HN 0.855 nan 8.310 nan 0.000 0.504 63 R N 0.911 121.410 120.500 -0.001 0.000 2.744 63 R HA 0.487 4.830 4.340 0.005 0.000 0.279 63 R C -0.912 175.377 176.300 -0.018 0.000 0.977 63 R CA -0.848 55.255 56.100 0.006 0.000 0.906 63 R CB 2.077 32.383 30.300 0.011 0.000 1.197 63 R HN 0.600 nan 8.270 nan 0.000 0.463 64 K N 1.683 122.077 120.400 -0.010 0.000 2.244 64 K HA 0.322 4.646 4.320 0.005 0.000 0.260 64 K C -0.596 175.931 176.600 -0.122 0.000 0.951 64 K CA -0.388 55.847 56.287 -0.087 0.000 0.826 64 K CB 2.150 34.625 32.500 -0.041 0.000 1.108 64 K HN 0.700 nan 8.250 nan 0.000 0.433 65 T N -0.315 114.064 114.554 -0.291 0.000 2.863 65 T HA 0.593 4.946 4.350 0.005 0.000 0.285 65 T C -0.859 173.556 174.700 -0.475 0.000 1.009 65 T CA -0.700 61.270 62.100 -0.218 0.000 0.989 65 T CB 0.702 69.514 68.868 -0.092 0.000 1.004 65 T HN 0.373 nan 8.240 nan 0.000 0.455 66 Y N -0.023 120.262 120.300 -0.025 0.000 2.457 66 Y HA 0.561 5.113 4.550 0.004 0.000 0.343 66 Y C 0.355 176.206 175.900 -0.083 0.000 0.994 66 Y CA -0.947 57.084 58.100 -0.117 0.000 1.031 66 Y CB 2.741 41.222 38.460 0.034 0.000 1.246 66 Y HN 0.728 nan 8.280 nan 0.000 0.449 67 T N 4.009 118.535 114.554 -0.047 0.000 2.824 67 T HA 0.648 5.001 4.350 0.005 0.000 0.280 67 T C -0.977 173.478 174.700 -0.409 0.000 0.995 67 T CA -0.483 61.574 62.100 -0.070 0.000 1.009 67 T CB 0.455 69.311 68.868 -0.019 0.000 0.955 67 T HN 0.316 nan 8.240 nan 0.000 0.452 68 F N 0.252 120.266 119.950 0.106 0.000 2.654 68 F HA 0.376 4.906 4.527 0.005 0.000 0.334 68 F C 1.527 177.329 175.800 0.003 0.000 1.078 68 F CA -1.063 56.964 58.000 0.045 0.000 0.986 68 F CB 1.176 40.209 39.000 0.055 0.000 1.362 68 F HN 0.481 nan 8.300 nan 0.000 0.498 69 D N 0.464 120.987 120.400 0.206 0.000 2.123 69 D HA -0.092 4.551 4.640 0.005 0.000 0.196 69 D C 0.218 176.562 176.300 0.072 0.000 0.992 69 D CA 1.899 55.962 54.000 0.105 0.000 0.833 69 D CB 0.143 40.995 40.800 0.088 0.000 0.954 69 D HN 0.274 nan 8.370 nan 0.000 0.455 70 M N -0.124 119.523 119.600 0.077 0.000 2.531 70 M HA 0.315 4.798 4.480 0.005 0.000 0.286 70 M C -0.912 175.331 176.300 -0.096 0.000 1.232 70 M CA -0.894 54.355 55.300 -0.086 0.000 0.877 70 M CB 3.796 36.283 32.600 -0.189 0.000 1.726 70 M HN -0.248 nan 8.290 nan 0.000 0.463 71 V N 0.033 119.804 119.914 -0.238 0.000 2.656 71 V HA 0.737 4.860 4.120 0.005 0.000 0.307 71 V C -1.975 173.866 176.094 -0.421 0.000 1.051 71 V CA -0.409 61.778 62.300 -0.188 0.000 0.893 71 V CB 1.895 33.715 31.823 -0.006 0.000 0.999 71 V HN 0.713 nan 8.190 nan 0.000 0.426 72 F N 4.352 124.307 119.950 0.008 0.000 2.403 72 F HA 0.811 5.341 4.527 0.004 0.000 0.355 72 F C 1.119 176.916 175.800 -0.004 0.000 1.119 72 F CA 0.089 58.095 58.000 0.009 0.000 1.007 72 F CB 1.772 40.779 39.000 0.012 0.000 1.194 72 F HN 0.899 nan 8.300 nan 0.000 0.443 73 G N 1.081 109.964 108.800 0.138 0.000 2.588 73 G HA2 0.384 4.347 3.960 0.005 0.000 0.278 73 G HA3 0.384 4.347 3.960 0.005 0.000 0.278 73 G C 0.973 175.910 174.900 0.062 0.000 1.307 73 G CA -0.121 45.023 45.100 0.073 0.000 1.016 73 G HN 0.810 nan 8.290 nan 0.000 0.503 74 A N -0.549 122.273 122.820 0.004 0.000 2.024 74 A HA -0.063 4.261 4.320 0.005 0.000 0.220 74 A C 2.575 180.158 177.584 -0.001 0.000 1.164 74 A CA 2.525 54.541 52.037 -0.035 0.000 0.643 74 A CB -0.669 18.275 19.000 -0.094 0.000 0.806 74 A HN 1.224 nan 8.150 nan 0.000 0.451 75 S N -0.843 114.877 115.700 0.034 0.000 2.481 75 S HA -0.013 4.460 4.470 0.005 0.000 0.231 75 S C 0.845 175.486 174.600 0.069 0.000 0.996 75 S CA 0.778 59.007 58.200 0.048 0.000 0.942 75 S CB -0.997 62.236 63.200 0.055 0.000 0.768 75 S HN 0.383 nan 8.310 nan 0.000 0.520 76 T N 4.046 118.658 114.554 0.097 0.000 2.866 76 T HA 0.131 4.484 4.350 0.005 0.000 0.293 76 T C 0.185 174.928 174.700 0.072 0.000 1.005 76 T CA 0.261 62.432 62.100 0.118 0.000 1.162 76 T CB 0.255 69.225 68.868 0.169 0.000 0.968 76 T HN 0.231 nan 8.240 nan 0.000 0.530 77 K N 2.812 123.248 120.400 0.060 0.000 2.132 77 K HA 0.278 4.601 4.320 0.005 0.000 0.241 77 K C 1.513 178.124 176.600 0.018 0.000 1.000 77 K CA -0.841 55.482 56.287 0.059 0.000 0.911 77 K CB 0.854 33.381 32.500 0.045 0.000 1.093 77 K HN 0.462 nan 8.250 nan 0.000 0.460 78 Q N 0.571 120.380 119.800 0.016 0.000 2.077 78 Q HA -0.182 4.161 4.340 0.005 0.000 0.206 78 Q C 1.869 177.846 176.000 -0.039 0.000 0.989 78 Q CA 1.354 57.122 55.803 -0.059 0.000 0.853 78 Q CB -0.386 28.267 28.738 -0.142 0.000 0.907 78 Q HN 0.516 nan 8.270 nan 0.000 0.418 79 I N 2.266 122.824 120.570 -0.019 0.000 2.151 79 I HA -0.292 3.881 4.170 0.005 0.000 0.243 79 I C 1.364 177.529 176.117 0.080 0.000 1.080 79 I CA 1.705 63.036 61.300 0.052 0.000 1.339 79 I CB -0.570 37.442 38.000 0.021 0.000 1.039 79 I HN 0.123 nan 8.210 nan 0.000 0.409 80 D N -0.069 120.348 120.400 0.029 0.000 2.133 80 D HA -0.174 4.469 4.640 0.005 0.000 0.195 80 D C 2.368 178.606 176.300 -0.104 0.000 0.997 80 D CA 1.836 55.849 54.000 0.022 0.000 0.840 80 D CB -0.574 40.264 40.800 0.064 0.000 0.947 80 D HN 0.334 nan 8.370 nan 0.000 0.452 81 V N 0.510 120.273 119.914 -0.252 0.000 2.358 81 V HA -0.242 3.881 4.120 0.005 0.000 0.246 81 V C 2.262 178.284 176.094 -0.120 0.000 1.047 81 V CA 1.392 63.457 62.300 -0.391 0.000 1.035 81 V CB -0.777 30.837 31.823 -0.349 0.000 0.658 81 V HN 0.187 nan 8.190 nan 0.000 0.452 82 Y N 1.378 121.598 120.300 -0.133 0.000 2.145 82 Y HA -0.228 4.325 4.550 0.005 0.000 0.286 82 Y C 2.738 178.618 175.900 -0.033 0.000 1.145 82 Y CA 1.820 59.875 58.100 -0.075 0.000 1.148 82 Y CB -0.212 38.209 38.460 -0.066 0.000 0.981 82 Y HN 0.036 nan 8.280 nan 0.000 0.507 83 R N -0.318 120.069 120.500 -0.188 0.000 2.073 83 R HA -0.132 4.211 4.340 0.005 0.000 0.234 83 R C 2.498 178.710 176.300 -0.147 0.000 1.134 83 R CA 1.817 57.775 56.100 -0.238 0.000 0.952 83 R CB -0.422 29.862 30.300 -0.026 0.000 0.850 83 R HN 0.261 nan 8.270 nan 0.000 0.433 84 S N -0.571 115.117 115.700 -0.021 0.000 2.425 84 S HA 0.002 4.475 4.470 0.005 0.000 0.225 84 S C 1.829 176.474 174.600 0.075 0.000 1.024 84 S CA 0.674 58.927 58.200 0.089 0.000 0.951 84 S CB 0.421 63.818 63.200 0.328 0.000 0.796 84 S HN 0.062 nan 8.310 nan 0.000 0.498 85 V N 0.254 120.180 119.914 0.021 0.000 2.743 85 V HA 0.110 4.233 4.120 0.005 0.000 0.237 85 V C 2.052 178.126 176.094 -0.033 0.000 1.113 85 V CA 0.625 62.941 62.300 0.026 0.000 1.141 85 V CB -0.169 31.677 31.823 0.038 0.000 0.873 85 V HN 0.257 nan 8.190 nan 0.000 0.486 86 V N -0.817 119.045 119.914 -0.087 0.000 2.407 86 V HA -0.193 3.931 4.120 0.005 0.000 0.245 86 V C 2.528 178.537 176.094 -0.141 0.000 1.041 86 V CA 1.832 64.090 62.300 -0.071 0.000 1.040 86 V CB -0.578 31.259 31.823 0.024 0.000 0.671 86 V HN 0.599 nan 8.190 nan 0.000 0.455 87 C N 0.419 119.514 119.300 -0.342 0.000 2.398 87 C HA -0.091 4.372 4.460 0.005 0.000 0.276 87 C C 0.658 175.571 174.990 -0.128 0.000 1.222 87 C CA 1.561 60.401 59.018 -0.297 0.000 1.746 87 C CB -2.002 25.494 27.740 -0.406 0.000 2.039 87 C HN 0.469 nan 8.230 nan 0.000 0.470 88 P HA -0.078 nan 4.420 nan 0.000 0.215 88 P C 1.475 178.764 177.300 -0.018 0.000 1.153 88 P CA 1.476 64.550 63.100 -0.044 0.000 0.853 88 P CB -0.244 31.439 31.700 -0.028 0.000 0.788 89 I N -1.431 119.130 120.570 -0.014 0.000 2.179 89 I HA -0.232 3.941 4.170 0.005 0.000 0.242 89 I C 2.314 178.440 176.117 0.015 0.000 1.088 89 I CA 1.061 62.365 61.300 0.007 0.000 1.357 89 I CB -0.829 37.179 38.000 0.012 0.000 1.051 89 I HN -0.083 nan 8.210 nan 0.000 0.409 90 L N 1.125 122.351 121.223 0.005 0.000 2.013 90 L HA -0.282 4.061 4.340 0.005 0.000 0.212 90 L C 2.018 178.890 176.870 0.003 0.000 1.073 90 L CA 2.052 56.899 54.840 0.012 0.000 0.753 90 L CB -0.945 41.128 42.059 0.024 0.000 0.890 90 L HN 0.207 nan 8.230 nan 0.000 0.432 91 D N -0.417 119.980 120.400 -0.006 0.000 2.149 91 D HA -0.219 4.424 4.640 0.005 0.000 0.194 91 D C 2.148 178.466 176.300 0.031 0.000 1.001 91 D CA 1.462 55.461 54.000 -0.002 0.000 0.849 91 D CB -0.040 40.758 40.800 -0.004 0.000 0.939 91 D HN 0.523 nan 8.370 nan 0.000 0.449 92 E N 0.069 120.305 120.200 0.061 0.000 2.072 92 E HA -0.098 4.255 4.350 0.005 0.000 0.191 92 E C 2.338 179.041 176.600 0.171 0.000 0.985 92 E CA 0.444 56.935 56.400 0.152 0.000 0.801 92 E CB 0.097 29.870 29.700 0.122 0.000 0.750 92 E HN 0.122 nan 8.360 nan 0.000 0.452 93 V N 1.536 121.502 119.914 0.087 0.000 2.392 93 V HA -0.256 3.867 4.120 0.005 0.000 0.249 93 V C 2.293 178.375 176.094 -0.020 0.000 1.059 93 V CA 1.432 63.756 62.300 0.041 0.000 1.051 93 V CB -0.380 31.456 31.823 0.022 0.000 0.658 93 V HN 0.237 nan 8.190 nan 0.000 0.455 94 I N -0.626 119.928 120.570 -0.027 0.000 2.454 94 I HA -0.246 3.927 4.170 0.005 0.000 0.254 94 I C 2.203 178.269 176.117 -0.085 0.000 1.156 94 I CA 1.496 62.754 61.300 -0.069 0.000 1.433 94 I CB -0.194 37.760 38.000 -0.077 0.000 1.082 94 I HN 0.271 nan 8.210 nan 0.000 0.432 95 M N -0.102 119.457 119.600 -0.069 0.000 2.659 95 M HA 0.117 4.600 4.480 0.005 0.000 0.243 95 M C 1.290 177.380 176.300 -0.351 0.000 1.111 95 M CA 0.851 56.066 55.300 -0.142 0.000 1.070 95 M CB -0.025 32.556 32.600 -0.032 0.000 1.525 95 M HN 0.433 nan 8.290 nan 0.000 0.517 96 G N -0.127 108.496 108.800 -0.295 0.000 2.131 96 G HA2 -0.229 3.734 3.960 0.005 0.000 0.201 96 G HA3 -0.229 3.734 3.960 0.005 0.000 0.201 96 G C -0.456 174.207 174.900 -0.395 0.000 1.000 96 G CA -0.586 44.305 45.100 -0.349 0.000 0.680 96 G HN 0.389 nan 8.290 nan 0.000 0.514 97 Y N 0.279 120.557 120.300 -0.037 0.000 2.488 97 Y HA 0.660 5.213 4.550 0.005 0.000 0.325 97 Y C 0.646 176.527 175.900 -0.032 0.000 1.204 97 Y CA -1.439 56.643 58.100 -0.030 0.000 1.229 97 Y CB 0.870 39.317 38.460 -0.020 0.000 1.274 97 Y HN 0.057 nan 8.280 nan 0.000 0.493 98 N N 0.380 119.180 118.700 0.167 0.000 2.430 98 N HA 0.509 5.252 4.740 0.005 0.000 0.292 98 N C -1.399 174.153 175.510 0.070 0.000 1.051 98 N CA -0.194 52.901 53.050 0.076 0.000 0.917 98 N CB 1.291 39.808 38.487 0.049 0.000 1.164 98 N HN 0.492 nan 8.380 nan 0.000 0.484 99 C N 0.247 119.571 119.300 0.041 0.000 2.888 99 C HA 0.669 5.132 4.460 0.005 0.000 0.308 99 C C -0.062 174.926 174.990 -0.003 0.000 1.213 99 C CA -0.581 58.453 59.018 0.028 0.000 1.461 99 C CB 1.987 29.748 27.740 0.035 0.000 1.934 99 C HN 0.597 nan 8.230 nan 0.000 0.474 100 T N 2.385 116.929 114.554 -0.016 0.000 2.893 100 T HA 0.671 5.024 4.350 0.005 0.000 0.293 100 T C -0.913 173.739 174.700 -0.081 0.000 1.027 100 T CA -0.218 61.822 62.100 -0.102 0.000 0.988 100 T CB 0.922 69.687 68.868 -0.173 0.000 1.043 100 T HN 0.475 nan 8.240 nan 0.000 0.461 101 I N 2.932 123.428 120.570 -0.123 0.000 2.436 101 I HA 0.482 4.655 4.170 0.005 0.000 0.289 101 I C -0.973 175.083 176.117 -0.102 0.000 1.010 101 I CA -0.780 60.502 61.300 -0.031 0.000 1.098 101 I CB 1.346 39.356 38.000 0.017 0.000 1.266 101 I HN 0.486 nan 8.210 nan 0.000 0.434 102 F N 4.021 124.021 119.950 0.083 0.000 2.422 102 F HA 0.680 5.210 4.527 0.005 0.000 0.333 102 F C 0.578 176.440 175.800 0.103 0.000 1.095 102 F CA -0.563 57.500 58.000 0.104 0.000 1.038 102 F CB 1.690 40.768 39.000 0.130 0.000 1.156 102 F HN 0.421 nan 8.300 nan 0.000 0.483 103 A N 3.437 126.436 122.820 0.299 0.000 2.288 103 A HA 0.613 4.936 4.320 0.005 0.000 0.320 103 A C -1.934 175.790 177.584 0.232 0.000 1.217 103 A CA -0.499 51.665 52.037 0.211 0.000 0.840 103 A CB 0.335 19.405 19.000 0.118 0.000 1.179 103 A HN 0.737 nan 8.150 nan 0.000 0.504 104 Y N 1.583 121.920 120.300 0.061 0.000 2.442 104 Y HA 0.640 5.193 4.550 0.005 0.000 0.344 104 Y C 0.165 176.027 175.900 -0.063 0.000 0.976 104 Y CA 0.423 58.513 58.100 -0.017 0.000 1.040 104 Y CB 2.065 40.492 38.460 -0.054 0.000 1.228 104 Y HN 1.336 nan 8.280 nan 0.000 0.451 105 G N 4.266 112.696 108.800 -0.617 0.000 2.339 105 G HA2 0.212 4.175 3.960 0.005 0.000 0.302 105 G HA3 0.212 4.175 3.960 0.005 0.000 0.302 105 G C -1.978 172.716 174.900 -0.342 0.000 1.425 105 G CA -0.913 43.981 45.100 -0.343 0.000 0.899 105 G HN 0.880 nan 8.290 nan 0.000 0.619 106 Q N -0.092 119.577 119.800 -0.218 0.000 2.392 106 Q HA 0.498 4.841 4.340 0.005 0.000 0.262 106 Q C 0.100 176.021 176.000 -0.131 0.000 1.003 106 Q CA 0.188 55.888 55.803 -0.171 0.000 0.888 106 Q CB 0.460 29.132 28.738 -0.111 0.000 1.260 106 Q HN 0.409 nan 8.270 nan 0.000 0.435 107 T N 2.163 116.648 114.554 -0.116 0.000 2.905 107 T HA 0.267 4.620 4.350 0.005 0.000 0.299 107 T C 1.048 175.712 174.700 -0.061 0.000 1.024 107 T CA 1.122 63.173 62.100 -0.082 0.000 1.151 107 T CB 0.043 68.870 68.868 -0.069 0.000 0.987 107 T HN 1.026 nan 8.240 nan 0.000 0.535 108 G N 2.364 111.134 108.800 -0.049 0.000 2.176 108 G HA2 -0.289 3.674 3.960 0.005 0.000 0.232 108 G HA3 -0.289 3.674 3.960 0.005 0.000 0.232 108 G C 0.794 175.662 174.900 -0.054 0.000 0.986 108 G CA 0.506 45.580 45.100 -0.042 0.000 0.643 108 G HN 1.031 nan 8.290 nan 0.000 0.522 109 T N -2.239 112.281 114.554 -0.058 0.000 3.069 109 T HA 0.497 4.850 4.350 0.005 0.000 0.252 109 T C 1.884 176.554 174.700 -0.050 0.000 1.053 109 T CA 1.378 63.439 62.100 -0.065 0.000 0.964 109 T CB 0.729 69.556 68.868 -0.068 0.000 1.005 109 T HN 2.135 nan 8.240 nan 0.000 0.532 110 G N 1.586 110.376 108.800 -0.017 0.000 2.141 110 G HA2 -0.205 3.758 3.960 0.005 0.000 0.164 110 G HA3 -0.205 3.758 3.960 0.005 0.000 0.164 110 G C 0.687 175.646 174.900 0.098 0.000 1.009 110 G CA 0.122 45.254 45.100 0.052 0.000 0.677 110 G HN 0.480 nan 8.290 nan 0.000 0.508 111 K N -0.250 120.177 120.400 0.045 0.000 1.991 111 K HA -0.094 4.229 4.320 0.005 0.000 0.212 111 K C 2.554 179.188 176.600 0.057 0.000 1.049 111 K CA 2.027 58.340 56.287 0.043 0.000 0.932 111 K CB -0.360 32.144 32.500 0.007 0.000 0.717 111 K HN 0.320 nan 8.250 nan 0.000 0.441 112 T N 1.163 115.751 114.554 0.058 0.000 2.777 112 T HA -0.141 4.212 4.350 0.005 0.000 0.266 112 T C 1.521 176.256 174.700 0.058 0.000 1.040 112 T CA 1.084 63.213 62.100 0.048 0.000 1.141 112 T CB -0.368 68.528 68.868 0.048 0.000 0.868 112 T HN 0.174 nan 8.240 nan 0.000 0.444 113 F N 2.172 122.107 119.950 -0.025 0.000 2.120 113 F HA -0.209 4.322 4.527 0.006 0.000 0.300 113 F C 2.427 178.206 175.800 -0.036 0.000 1.095 113 F CA 1.513 59.496 58.000 -0.028 0.000 1.249 113 F CB -0.722 38.260 39.000 -0.029 0.000 0.995 113 F HN 0.077 nan 8.300 nan 0.000 0.480 114 T N 0.649 115.247 114.554 0.072 0.000 2.701 114 T HA -0.170 4.183 4.350 0.005 0.000 0.263 114 T C 1.984 176.630 174.700 -0.091 0.000 1.040 114 T CA 1.660 63.749 62.100 -0.018 0.000 1.147 114 T CB -0.160 68.737 68.868 0.048 0.000 0.865 114 T HN 0.147 nan 8.240 nan 0.000 0.426 115 M N 0.678 120.242 119.600 -0.059 0.000 2.288 115 M HA 0.133 4.616 4.480 0.005 0.000 0.266 115 M C 1.801 178.023 176.300 -0.130 0.000 1.072 115 M CA 1.344 56.599 55.300 -0.074 0.000 1.132 115 M CB -0.622 31.958 32.600 -0.034 0.000 1.386 115 M HN 0.371 nan 8.290 nan 0.000 0.432 116 E N -0.739 119.378 120.200 -0.139 0.000 2.354 116 E HA 0.347 4.700 4.350 0.005 0.000 0.203 116 E C 0.830 177.314 176.600 -0.193 0.000 0.841 116 E CA 0.327 56.632 56.400 -0.158 0.000 1.046 116 E CB 0.596 30.232 29.700 -0.106 0.000 1.040 116 E HN 0.428 nan 8.360 nan 0.000 0.504 117 G N 1.680 110.313 108.800 -0.278 0.000 2.828 117 G HA2 -0.238 3.725 3.960 0.005 0.000 0.463 117 G HA3 -0.238 3.725 3.960 0.005 0.000 0.463 117 G C -0.681 174.098 174.900 -0.201 0.000 1.394 117 G CA -0.300 44.538 45.100 -0.438 0.000 0.862 117 G HN 0.150 nan 8.290 nan 0.000 0.540 118 E N -0.367 119.735 120.200 -0.163 0.000 2.339 118 E HA 0.598 4.951 4.350 0.005 0.000 0.262 118 E C -0.020 176.601 176.600 0.034 0.000 0.934 118 E CA -1.202 55.209 56.400 0.019 0.000 0.802 118 E CB 1.057 30.850 29.700 0.155 0.000 1.275 118 E HN 0.417 nan 8.360 nan 0.000 0.427 119 R N 0.552 121.099 120.500 0.078 0.000 2.410 119 R HA 0.326 4.669 4.340 0.005 0.000 0.288 119 R C -0.369 175.995 176.300 0.106 0.000 1.051 119 R CA -0.391 55.766 56.100 0.095 0.000 1.021 119 R CB 0.843 31.212 30.300 0.116 0.000 1.032 119 R HN 0.411 nan 8.270 nan 0.000 0.481 120 S N 4.333 120.111 115.700 0.130 0.000 2.560 120 S HA 0.152 4.625 4.470 0.005 0.000 0.284 120 S C -1.820 172.860 174.600 0.134 0.000 1.327 120 S CA -0.725 57.576 58.200 0.168 0.000 1.055 120 S CB 0.256 63.651 63.200 0.325 0.000 0.868 120 S HN 0.393 nan 8.310 nan 0.000 0.506 121 P HA 0.160 nan 4.420 nan 0.000 0.272 121 P C 0.092 177.419 177.300 0.046 0.000 1.240 121 P CA -0.171 62.970 63.100 0.068 0.000 0.791 121 P CB 0.096 31.829 31.700 0.055 0.000 0.978 122 N N 0.824 119.543 118.700 0.031 0.000 2.735 122 N HA -0.227 4.516 4.740 0.005 0.000 0.248 122 N C -0.396 175.113 175.510 -0.002 0.000 1.083 122 N CA 1.306 54.362 53.050 0.011 0.000 0.703 122 N CB -1.844 36.643 38.487 -0.001 0.000 1.005 122 N HN 0.621 nan 8.380 nan 0.000 0.550 123 E N -1.552 118.658 120.200 0.016 0.000 2.403 123 E HA -0.347 4.006 4.350 0.005 0.000 0.241 123 E C 0.687 177.260 176.600 -0.044 0.000 1.201 123 E CA 0.922 57.327 56.400 0.007 0.000 0.721 123 E CB -0.930 28.771 29.700 0.002 0.000 1.245 123 E HN 0.796 nan 8.360 nan 0.000 0.392 124 E N -0.551 119.602 120.200 -0.079 0.000 2.150 124 E HA -0.130 4.223 4.350 0.005 0.000 0.193 124 E C 0.089 176.401 176.600 -0.480 0.000 0.985 124 E CA 0.980 57.199 56.400 -0.303 0.000 0.814 124 E CB 0.285 29.752 29.700 -0.388 0.000 0.752 124 E HN 0.376 nan 8.360 nan 0.000 0.466 125 Y N -0.399 119.879 120.300 -0.037 0.000 2.602 125 Y HA 0.236 4.789 4.550 0.005 0.000 0.342 125 Y C 0.546 176.396 175.900 -0.083 0.000 1.029 125 Y CA -0.900 57.161 58.100 -0.065 0.000 1.080 125 Y CB 1.623 40.039 38.460 -0.073 0.000 1.284 125 Y HN -0.163 nan 8.280 nan 0.000 0.485 126 T N -1.734 112.855 114.554 0.059 0.000 2.816 126 T HA 0.018 4.372 4.350 0.005 0.000 0.282 126 T C 1.010 175.644 174.700 -0.110 0.000 0.993 126 T CA -0.602 61.457 62.100 -0.068 0.000 0.994 126 T CB 0.585 69.353 68.868 -0.166 0.000 1.025 126 T HN 0.925 nan 8.240 nan 0.000 0.529 127 W N 1.523 122.657 121.300 -0.276 0.000 2.418 127 W HA -0.032 4.631 4.660 0.005 0.000 0.292 127 W C 1.331 177.712 176.519 -0.230 0.000 1.213 127 W CA 1.159 58.315 57.345 -0.317 0.000 1.283 127 W CB -0.711 28.357 29.460 -0.653 0.000 1.119 127 W HN 0.896 nan 8.180 nan 0.000 0.542 128 E N 1.021 120.546 120.200 -1.125 0.000 2.478 128 E HA -0.128 4.225 4.350 0.005 0.000 0.198 128 E C 0.942 177.106 176.600 -0.728 0.000 1.046 128 E CA 1.067 56.714 56.400 -1.256 0.000 0.870 128 E CB -0.346 28.404 29.700 -1.583 0.000 0.818 128 E HN 0.499 nan 8.360 nan 0.000 0.527 129 E N 0.613 120.541 120.200 -0.453 0.000 2.514 129 E HA 0.026 4.379 4.350 0.005 0.000 0.215 129 E C -0.118 176.240 176.600 -0.403 0.000 0.946 129 E CA -0.339 55.863 56.400 -0.330 0.000 1.038 129 E CB 0.397 30.010 29.700 -0.145 0.000 1.069 129 E HN 0.085 nan 8.360 nan 0.000 0.503 130 D N 2.251 122.432 120.400 -0.366 0.000 2.502 130 D HA -0.042 4.601 4.640 0.005 0.000 0.249 130 D C -1.681 174.329 176.300 -0.484 0.000 1.188 130 D CA -1.199 52.504 54.000 -0.496 0.000 0.890 130 D CB 1.103 41.801 40.800 -0.170 0.000 1.140 130 D HN -0.058 nan 8.370 nan 0.000 0.505 131 P HA -0.066 nan 4.420 nan 0.000 0.226 131 P C 1.140 178.313 177.300 -0.212 0.000 1.146 131 P CA 0.745 63.636 63.100 -0.349 0.000 0.773 131 P CB 0.222 31.736 31.700 -0.309 0.000 0.772 132 L N -2.124 118.981 121.223 -0.197 0.000 2.607 132 L HA 0.235 4.578 4.340 0.005 0.000 0.228 132 L C 1.027 177.724 176.870 -0.289 0.000 1.123 132 L CA -0.558 54.184 54.840 -0.164 0.000 0.890 132 L CB -0.466 41.578 42.059 -0.024 0.000 1.103 132 L HN -0.131 nan 8.230 nan 0.000 0.468 133 A N 0.505 123.187 122.820 -0.230 0.000 2.511 133 A HA 0.456 4.779 4.320 0.005 0.000 0.242 133 A C 0.746 178.175 177.584 -0.260 0.000 1.069 133 A CA 0.542 52.461 52.037 -0.197 0.000 0.763 133 A CB 0.130 19.047 19.000 -0.139 0.000 1.001 133 A HN 0.290 nan 8.150 nan 0.000 0.498 134 G N 0.246 108.896 108.800 -0.249 0.000 2.736 134 G HA2 0.450 4.413 3.960 0.005 0.000 0.229 134 G HA3 0.450 4.413 3.960 0.005 0.000 0.229 134 G C 0.878 175.686 174.900 -0.154 0.000 1.380 134 G CA -0.337 44.609 45.100 -0.256 0.000 1.040 134 G HN 0.592 nan 8.290 nan 0.000 0.568 135 I N -0.220 120.279 120.570 -0.118 0.000 2.286 135 I HA -0.067 4.106 4.170 0.005 0.000 0.245 135 I C 2.615 178.692 176.117 -0.066 0.000 1.104 135 I CA 0.816 62.087 61.300 -0.049 0.000 1.397 135 I CB -0.163 37.816 38.000 -0.035 0.000 1.072 135 I HN 0.318 nan 8.210 nan 0.000 0.417 136 I N 1.284 121.760 120.570 -0.157 0.000 2.113 136 I HA -0.187 3.986 4.170 0.005 0.000 0.238 136 I C -0.237 175.790 176.117 -0.151 0.000 1.070 136 I CA 1.603 62.740 61.300 -0.271 0.000 1.332 136 I CB -1.703 35.941 38.000 -0.594 0.000 1.044 136 I HN 0.165 nan 8.210 nan 0.000 0.402 137 P HA -0.158 nan 4.420 nan 0.000 0.216 137 P C 1.489 178.907 177.300 0.196 0.000 1.153 137 P CA 1.633 64.798 63.100 0.109 0.000 0.848 137 P CB -0.168 31.641 31.700 0.181 0.000 0.787 138 R N -0.435 120.082 120.500 0.028 0.000 2.080 138 R HA -0.094 4.249 4.340 0.005 0.000 0.236 138 R C 2.574 178.903 176.300 0.048 0.000 1.137 138 R CA 2.266 58.309 56.100 -0.095 0.000 0.943 138 R CB -1.585 28.497 30.300 -0.364 0.000 0.846 138 R HN 0.191 nan 8.270 nan 0.000 0.431 139 T N 1.627 116.247 114.554 0.110 0.000 2.624 139 T HA -0.169 4.184 4.350 0.005 0.000 0.268 139 T C 1.694 176.504 174.700 0.184 0.000 1.041 139 T CA 1.305 63.502 62.100 0.161 0.000 1.159 139 T CB -0.211 68.722 68.868 0.108 0.000 0.863 139 T HN 0.004 nan 8.240 nan 0.000 0.434 140 L N 0.642 121.996 121.223 0.218 0.000 2.083 140 L HA -0.070 4.273 4.340 0.005 0.000 0.209 140 L C 2.314 179.460 176.870 0.460 0.000 1.083 140 L CA 1.696 56.730 54.840 0.323 0.000 0.752 140 L CB -1.420 40.844 42.059 0.341 0.000 0.899 140 L HN 0.495 nan 8.230 nan 0.000 0.433 141 H N -0.561 118.721 119.070 0.352 0.000 2.357 141 H HA -0.115 4.444 4.556 0.005 0.000 0.301 141 H C 1.865 177.333 175.328 0.233 0.000 1.082 141 H CA 1.336 57.572 56.048 0.314 0.000 1.342 141 H CB 0.559 30.378 29.762 0.096 0.000 1.389 141 H HN 0.329 nan 8.280 nan 0.000 0.511 142 Q N 0.613 120.529 119.800 0.194 0.000 2.083 142 Q HA -0.045 4.299 4.340 0.005 0.000 0.198 142 Q C 2.818 178.842 176.000 0.039 0.000 0.969 142 Q CA 0.605 56.485 55.803 0.128 0.000 0.838 142 Q CB -0.222 28.657 28.738 0.235 0.000 0.900 142 Q HN 0.537 nan 8.270 nan 0.000 0.436 143 I N 0.301 120.885 120.570 0.023 0.000 2.143 143 I HA -0.327 3.846 4.170 0.005 0.000 0.245 143 I C 1.967 177.917 176.117 -0.279 0.000 1.068 143 I CA 1.609 62.815 61.300 -0.158 0.000 1.326 143 I CB -0.330 37.550 38.000 -0.201 0.000 1.028 143 I HN 0.064 nan 8.210 nan 0.000 0.412 144 F N 0.279 120.219 119.950 -0.018 0.000 2.163 144 F HA -0.155 4.375 4.527 0.005 0.000 0.297 144 F C 2.582 178.346 175.800 -0.059 0.000 1.094 144 F CA 1.438 59.467 58.000 0.049 0.000 1.290 144 F CB -0.455 38.608 39.000 0.104 0.000 1.017 144 F HN -0.015 nan 8.300 nan 0.000 0.483 145 E N 0.479 120.696 120.200 0.028 0.000 2.153 145 E HA -0.163 4.190 4.350 0.005 0.000 0.194 145 E C 2.000 178.582 176.600 -0.029 0.000 0.988 145 E CA 1.289 57.668 56.400 -0.036 0.000 0.811 145 E CB 0.011 29.648 29.700 -0.106 0.000 0.746 145 E HN 0.230 nan 8.360 nan 0.000 0.466 146 K N -0.490 119.868 120.400 -0.071 0.000 2.005 146 K HA -0.060 4.263 4.320 0.005 0.000 0.206 146 K C 1.840 178.337 176.600 -0.171 0.000 1.044 146 K CA 0.867 57.094 56.287 -0.099 0.000 0.942 146 K CB -0.111 32.329 32.500 -0.100 0.000 0.727 146 K HN 0.123 nan 8.250 nan 0.000 0.439 147 L N 1.301 122.300 121.223 -0.372 0.000 2.217 147 L HA -0.074 4.269 4.340 0.005 0.000 0.211 147 L C 2.298 179.008 176.870 -0.267 0.000 1.107 147 L CA 1.614 56.100 54.840 -0.590 0.000 0.783 147 L CB -1.280 39.879 42.059 -1.500 0.000 0.919 147 L HN 0.204 nan 8.230 nan 0.000 0.442 148 T N 0.492 115.048 114.554 0.004 0.000 2.607 148 T HA -0.225 4.128 4.350 0.005 0.000 0.267 148 T C 1.426 176.222 174.700 0.161 0.000 1.049 148 T CA 2.069 64.343 62.100 0.290 0.000 1.162 148 T CB -0.237 68.804 68.868 0.288 0.000 0.863 148 T HN 0.576 nan 8.240 nan 0.000 0.424 149 D N 1.967 122.413 120.400 0.077 0.000 2.120 149 D HA -0.042 4.601 4.640 0.005 0.000 0.202 149 D C 1.105 177.427 176.300 0.037 0.000 0.972 149 D CA 0.272 54.304 54.000 0.054 0.000 0.837 149 D CB -0.985 39.837 40.800 0.036 0.000 0.989 149 D HN 0.463 nan 8.370 nan 0.000 0.469 150 N N 0.927 119.635 118.700 0.012 0.000 2.231 150 N HA 0.031 4.774 4.740 0.005 0.000 0.223 150 N C 0.790 176.316 175.510 0.027 0.000 1.329 150 N CA 0.593 53.646 53.050 0.006 0.000 0.889 150 N CB 0.177 38.652 38.487 -0.020 0.000 1.125 150 N HN 0.193 nan 8.380 nan 0.000 0.447 151 G N -0.584 108.232 108.800 0.026 0.000 3.717 151 G HA2 0.276 4.239 3.960 0.005 0.000 0.258 151 G HA3 0.276 4.239 3.960 0.005 0.000 0.258 151 G C -0.691 174.246 174.900 0.061 0.000 1.088 151 G CA -0.422 44.706 45.100 0.046 0.000 1.737 151 G HN 0.618 nan 8.290 nan 0.000 0.648 152 T N 0.246 114.856 114.554 0.095 0.000 2.792 152 T HA 0.314 4.667 4.350 0.005 0.000 0.280 152 T C -0.336 174.539 174.700 0.292 0.000 0.990 152 T CA -0.510 61.669 62.100 0.132 0.000 0.960 152 T CB 2.407 71.293 68.868 0.030 0.000 0.939 152 T HN 0.385 nan 8.240 nan 0.000 0.439 153 E N 3.214 123.541 120.200 0.211 0.000 2.223 153 E HA 0.498 4.851 4.350 0.005 0.000 0.282 153 E C -0.979 175.781 176.600 0.266 0.000 1.046 153 E CA -0.566 55.944 56.400 0.184 0.000 0.857 153 E CB 0.409 30.160 29.700 0.085 0.000 1.055 153 E HN 0.604 nan 8.360 nan 0.000 0.409 154 F N 1.059 121.021 119.950 0.021 0.000 2.631 154 F HA 0.586 5.116 4.527 0.005 0.000 0.308 154 F C -1.003 174.811 175.800 0.024 0.000 1.097 154 F CA -1.062 56.945 58.000 0.011 0.000 0.952 154 F CB 1.225 40.204 39.000 -0.035 0.000 1.307 154 F HN 0.221 nan 8.300 nan 0.000 0.450 155 S N 1.292 117.035 115.700 0.071 0.000 2.542 155 S HA 0.865 5.338 4.470 0.005 0.000 0.293 155 S C -1.584 173.084 174.600 0.113 0.000 1.089 155 S CA -0.731 57.470 58.200 0.001 0.000 0.961 155 S CB 1.786 64.978 63.200 -0.012 0.000 1.062 155 S HN 0.811 nan 8.310 nan 0.000 0.483 156 V N 3.479 123.426 119.914 0.055 0.000 2.378 156 V HA 0.515 4.638 4.120 0.005 0.000 0.288 156 V C -0.508 175.614 176.094 0.046 0.000 1.016 156 V CA -0.695 61.646 62.300 0.067 0.000 0.840 156 V CB 1.316 33.162 31.823 0.038 0.000 0.994 156 V HN 0.884 nan 8.190 nan 0.000 0.431 157 K N 4.148 124.579 120.400 0.051 0.000 2.207 157 K HA 0.813 5.136 4.320 0.005 0.000 0.255 157 K C -0.681 175.919 176.600 -0.001 0.000 0.941 157 K CA -0.683 55.610 56.287 0.010 0.000 0.825 157 K CB 2.806 35.314 32.500 0.013 0.000 1.119 157 K HN 0.549 nan 8.250 nan 0.000 0.430 158 V N -1.717 118.163 119.914 -0.056 0.000 2.735 158 V HA 0.772 4.896 4.120 0.005 0.000 0.310 158 V C -0.408 175.521 176.094 -0.275 0.000 1.061 158 V CA -0.642 61.553 62.300 -0.176 0.000 0.913 158 V CB 1.690 33.420 31.823 -0.154 0.000 1.005 158 V HN 0.944 nan 8.190 nan 0.000 0.428 159 S N 3.892 119.352 115.700 -0.401 0.000 2.627 159 S HA 0.898 5.371 4.470 0.005 0.000 0.283 159 S C -1.240 173.068 174.600 -0.486 0.000 1.127 159 S CA -0.812 57.180 58.200 -0.346 0.000 0.863 159 S CB 1.943 65.039 63.200 -0.174 0.000 1.121 159 S HN 1.610 nan 8.310 nan 0.000 0.479 160 L N 1.878 122.931 121.223 -0.284 0.000 2.471 160 L HA 0.686 5.029 4.340 0.005 0.000 0.263 160 L C -1.782 175.080 176.870 -0.012 0.000 0.985 160 L CA -0.658 54.086 54.840 -0.161 0.000 0.868 160 L CB 1.340 43.341 42.059 -0.096 0.000 1.203 160 L HN 0.836 nan 8.230 nan 0.000 0.429 161 L N 4.361 125.597 121.223 0.021 0.000 2.313 161 L HA 0.649 4.992 4.340 0.005 0.000 0.283 161 L C -0.679 176.270 176.870 0.132 0.000 1.013 161 L CA 0.210 55.090 54.840 0.067 0.000 0.816 161 L CB 1.462 43.540 42.059 0.032 0.000 1.236 161 L HN 0.656 nan 8.230 nan 0.000 0.419 162 E N 5.645 125.974 120.200 0.215 0.000 2.256 162 E HA 0.541 4.894 4.350 0.005 0.000 0.267 162 E C -1.194 175.623 176.600 0.363 0.000 0.892 162 E CA -0.743 55.826 56.400 0.281 0.000 0.775 162 E CB 2.717 32.621 29.700 0.339 0.000 1.207 162 E HN 0.510 nan 8.360 nan 0.000 0.420 163 I N 2.267 123.034 120.570 0.328 0.000 2.389 163 I HA 0.325 4.498 4.170 0.005 0.000 0.288 163 I C -1.287 175.055 176.117 0.374 0.000 0.999 163 I CA -0.933 60.577 61.300 0.350 0.000 1.129 163 I CB 1.023 39.192 38.000 0.280 0.000 1.288 163 I HN 0.496 nan 8.210 nan 0.000 0.444 164 Y N 6.148 126.652 120.300 0.339 0.000 2.354 164 Y HA 0.307 4.859 4.550 0.004 0.000 0.330 164 Y C 0.339 176.392 175.900 0.256 0.000 1.011 164 Y CA -0.787 57.441 58.100 0.214 0.000 1.099 164 Y CB 1.240 39.813 38.460 0.189 0.000 1.179 164 Y HN 0.701 nan 8.280 nan 0.000 0.442 165 N N 3.991 122.546 118.700 -0.242 0.000 2.735 165 N HA -0.213 4.531 4.740 0.005 0.000 0.248 165 N C -0.459 175.082 175.510 0.052 0.000 1.083 165 N CA 1.440 54.417 53.050 -0.122 0.000 0.703 165 N CB -0.479 37.991 38.487 -0.030 0.000 1.005 165 N HN 0.750 nan 8.380 nan 0.000 0.550 166 E N -2.533 117.712 120.200 0.074 0.000 2.971 166 E HA -0.243 4.110 4.350 0.005 0.000 0.278 166 E C -0.506 176.128 176.600 0.057 0.000 1.009 166 E CA 1.431 57.868 56.400 0.063 0.000 0.862 166 E CB -1.434 28.284 29.700 0.030 0.000 1.436 166 E HN 0.766 nan 8.360 nan 0.000 0.434 167 E N -0.335 119.937 120.200 0.120 0.000 2.249 167 E HA 0.702 5.055 4.350 0.005 0.000 0.263 167 E C 0.242 176.773 176.600 -0.115 0.000 0.950 167 E CA -0.895 55.493 56.400 -0.020 0.000 0.827 167 E CB 1.533 31.253 29.700 0.033 0.000 1.220 167 E HN -0.035 nan 8.360 nan 0.000 0.411 168 L N 1.838 122.770 121.223 -0.484 0.000 2.385 168 L HA 0.548 4.891 4.340 0.005 0.000 0.273 168 L C -1.182 175.283 176.870 -0.676 0.000 0.990 168 L CA -0.698 53.949 54.840 -0.322 0.000 0.821 168 L CB 0.857 42.806 42.059 -0.184 0.000 1.279 168 L HN 0.448 nan 8.230 nan 0.000 0.412 169 F N 0.434 120.436 119.950 0.087 0.000 2.563 169 F HA 0.395 4.925 4.527 0.006 0.000 0.316 169 F C -0.088 175.742 175.800 0.051 0.000 1.076 169 F CA -0.785 57.257 58.000 0.071 0.000 0.921 169 F CB 1.946 41.009 39.000 0.105 0.000 1.209 169 F HN 0.319 nan 8.300 nan 0.000 0.462 170 D N 2.601 123.105 120.400 0.174 0.000 2.349 170 D HA 0.266 4.909 4.640 0.005 0.000 0.232 170 D C -0.104 176.255 176.300 0.099 0.000 1.071 170 D CA -0.168 53.888 54.000 0.093 0.000 0.832 170 D CB 1.346 42.167 40.800 0.036 0.000 1.086 170 D HN 0.402 nan 8.370 nan 0.000 0.504 171 L N 4.022 125.295 121.223 0.083 0.000 2.667 171 L HA 0.196 4.539 4.340 0.005 0.000 0.232 171 L C 1.406 178.288 176.870 0.019 0.000 1.138 171 L CA 0.246 55.122 54.840 0.061 0.000 0.921 171 L CB 0.069 42.184 42.059 0.093 0.000 1.180 171 L HN 0.544 nan 8.230 nan 0.000 0.487 172 L N -1.225 119.995 121.223 -0.004 0.000 2.609 172 L HA 0.121 4.464 4.340 0.005 0.000 0.230 172 L C 1.104 177.958 176.870 -0.026 0.000 1.064 172 L CA 0.069 54.893 54.840 -0.027 0.000 0.873 172 L CB 0.352 42.368 42.059 -0.072 0.000 1.139 172 L HN 0.279 nan 8.230 nan 0.000 0.490 173 N N 3.000 121.689 118.700 -0.018 0.000 2.418 173 N HA -0.039 4.704 4.740 0.005 0.000 0.277 173 N C -1.610 173.893 175.510 -0.012 0.000 1.317 173 N CA -0.805 52.237 53.050 -0.014 0.000 0.922 173 N CB 0.945 39.428 38.487 -0.005 0.000 1.194 173 N HN 0.024 nan 8.380 nan 0.000 0.485 174 P HA -0.025 nan 4.420 nan 0.000 0.237 174 P C -0.482 176.812 177.300 -0.011 0.000 1.178 174 P CA 0.719 63.810 63.100 -0.015 0.000 0.766 174 P CB 0.276 31.967 31.700 -0.015 0.000 0.876 175 S N -1.210 114.486 115.700 -0.007 0.000 2.592 175 S HA 0.396 4.869 4.470 0.005 0.000 0.243 175 S C 0.158 174.756 174.600 -0.002 0.000 1.160 175 S CA -0.487 57.711 58.200 -0.005 0.000 1.145 175 S CB -0.194 63.004 63.200 -0.003 0.000 0.909 175 S HN 0.221 nan 8.310 nan 0.000 0.487 176 S N 1.298 116.997 115.700 -0.001 0.000 2.543 176 S HA 0.421 4.894 4.470 0.005 0.000 0.274 176 S C -1.981 172.623 174.600 0.006 0.000 1.149 176 S CA -0.897 57.306 58.200 0.004 0.000 0.866 176 S CB 1.292 64.497 63.200 0.008 0.000 1.111 176 S HN 0.289 nan 8.310 nan 0.000 0.457 177 D N 2.620 123.025 120.400 0.009 0.000 2.345 177 D HA 0.170 4.813 4.640 0.005 0.000 0.247 177 D C 2.043 178.364 176.300 0.035 0.000 1.108 177 D CA -0.350 53.655 54.000 0.008 0.000 0.894 177 D CB 1.133 41.933 40.800 -0.000 0.000 1.203 177 D HN 0.608 nan 8.370 nan 0.000 0.430 178 V N 1.519 121.443 119.914 0.016 0.000 2.363 178 V HA -0.307 3.816 4.120 0.005 0.000 0.254 178 V C 2.411 178.607 176.094 0.171 0.000 1.074 178 V CA 2.143 64.470 62.300 0.044 0.000 1.069 178 V CB -1.404 30.363 31.823 -0.093 0.000 0.659 178 V HN 0.688 nan 8.190 nan 0.000 0.455 179 S N -0.306 115.457 115.700 0.104 0.000 2.547 179 S HA -0.086 4.387 4.470 0.005 0.000 0.235 179 S C 0.835 175.576 174.600 0.236 0.000 0.980 179 S CA 0.291 58.606 58.200 0.190 0.000 0.941 179 S CB -0.686 62.556 63.200 0.069 0.000 0.763 179 S HN 0.802 nan 8.310 nan 0.000 0.532 180 E N 2.193 122.485 120.200 0.153 0.000 2.166 180 E HA 0.149 4.502 4.350 0.005 0.000 0.279 180 E C -0.034 176.557 176.600 -0.014 0.000 1.095 180 E CA -0.198 56.241 56.400 0.065 0.000 0.888 180 E CB 0.560 30.280 29.700 0.035 0.000 1.041 180 E HN 0.422 nan 8.360 nan 0.000 0.414 181 R N 2.461 122.877 120.500 -0.140 0.000 2.641 181 R HA 0.309 4.653 4.340 0.005 0.000 0.269 181 R C 0.008 176.170 176.300 -0.229 0.000 1.074 181 R CA -0.124 55.741 56.100 -0.392 0.000 1.133 181 R CB 0.453 30.534 30.300 -0.365 0.000 1.029 181 R HN 0.361 nan 8.270 nan 0.000 0.488 182 L N 0.906 121.976 121.223 -0.254 0.000 2.313 182 L HA 0.420 4.763 4.340 0.005 0.000 0.268 182 L C 0.046 176.810 176.870 -0.177 0.000 1.010 182 L CA -1.025 53.724 54.840 -0.152 0.000 0.814 182 L CB 1.411 43.402 42.059 -0.113 0.000 1.304 182 L HN 0.438 nan 8.230 nan 0.000 0.441 183 Q N 1.851 121.553 119.800 -0.163 0.000 2.301 183 Q HA 0.705 5.048 4.340 0.005 0.000 0.267 183 Q C -0.965 174.750 176.000 -0.475 0.000 1.035 183 Q CA -0.716 54.889 55.803 -0.330 0.000 0.856 183 Q CB 2.794 31.333 28.738 -0.331 0.000 1.337 183 Q HN 0.563 nan 8.270 nan 0.000 0.450 184 M N -0.173 119.013 119.600 -0.690 0.000 2.530 184 M HA 0.758 5.241 4.480 0.005 0.000 0.307 184 M C -1.602 174.137 176.300 -0.935 0.000 1.161 184 M CA -0.700 54.230 55.300 -0.616 0.000 0.903 184 M CB 1.632 34.091 32.600 -0.235 0.000 1.711 184 M HN 0.438 nan 8.290 nan 0.000 0.451 185 F N -1.375 118.570 119.950 -0.009 0.000 2.664 185 F HA 0.534 5.064 4.527 0.006 0.000 0.317 185 F C -0.462 175.334 175.800 -0.006 0.000 1.108 185 F CA -1.096 56.901 58.000 -0.005 0.000 0.957 185 F CB 0.726 39.723 39.000 -0.005 0.000 1.365 185 F HN 0.557 nan 8.300 nan 0.000 0.475 186 D N 0.819 121.339 120.400 0.200 0.000 2.414 186 D HA 0.026 4.669 4.640 0.005 0.000 0.242 186 D C -0.890 175.466 176.300 0.093 0.000 1.129 186 D CA 0.277 54.342 54.000 0.108 0.000 0.885 186 D CB 1.073 41.919 40.800 0.076 0.000 1.198 186 D HN 0.398 nan 8.370 nan 0.000 0.437 187 D N 1.292 121.726 120.400 0.055 0.000 2.277 187 D HA 0.121 4.764 4.640 0.005 0.000 0.249 187 D C -1.551 174.760 176.300 0.019 0.000 1.134 187 D CA -1.970 52.050 54.000 0.034 0.000 0.863 187 D CB 1.748 42.562 40.800 0.023 0.000 1.143 187 D HN 0.058 nan 8.370 nan 0.000 0.458 188 P HA 0.057 nan 4.420 nan 0.000 0.234 188 P C 0.859 178.160 177.300 0.001 0.000 1.175 188 P CA 0.447 63.549 63.100 0.004 0.000 0.801 188 P CB 0.699 32.397 31.700 -0.003 0.000 0.891 189 R N 1.222 121.722 120.500 0.000 0.000 2.070 189 R HA -0.024 4.319 4.340 0.005 0.000 0.233 189 R C 1.215 177.515 176.300 0.001 0.000 1.137 189 R CA 1.120 57.220 56.100 -0.000 0.000 0.945 189 R CB -1.257 29.043 30.300 -0.000 0.000 0.845 189 R HN 0.360 nan 8.270 nan 0.000 0.430 190 N N 0.455 119.155 118.700 0.001 0.000 2.370 190 N HA 0.175 4.918 4.740 0.005 0.000 0.303 190 N C -0.297 175.209 175.510 -0.007 0.000 1.103 190 N CA -0.628 52.420 53.050 -0.003 0.000 0.848 190 N CB 2.177 40.661 38.487 -0.005 0.000 1.235 190 N HN -0.135 nan 8.380 nan 0.000 0.496 191 K N 0.675 121.067 120.400 -0.014 0.000 2.308 191 K HA 0.208 4.531 4.320 0.005 0.000 0.197 191 K C 1.472 178.046 176.600 -0.043 0.000 1.049 191 K CA 0.365 56.642 56.287 -0.018 0.000 0.991 191 K CB 0.129 32.622 32.500 -0.011 0.000 0.836 191 K HN 0.399 nan 8.250 nan 0.000 0.500 192 R N -0.059 120.404 120.500 -0.063 0.000 2.357 192 R HA 0.085 4.428 4.340 0.005 0.000 0.202 192 R C 0.112 176.360 176.300 -0.087 0.000 1.047 192 R CA 0.541 56.574 56.100 -0.111 0.000 1.034 192 R CB -0.074 30.160 30.300 -0.110 0.000 0.875 192 R HN 0.150 nan 8.270 nan 0.000 0.473 193 G N -0.727 108.047 108.800 -0.045 0.000 2.417 193 G HA2 0.505 4.468 3.960 0.005 0.000 0.334 193 G HA3 0.505 4.468 3.960 0.005 0.000 0.334 193 G C -1.103 173.797 174.900 0.000 0.000 1.150 193 G CA -0.371 44.717 45.100 -0.021 0.000 0.923 193 G HN 0.086 nan 8.290 nan 0.000 0.485 194 V N -0.820 119.101 119.914 0.012 0.000 3.007 194 V HA 0.785 4.908 4.120 0.005 0.000 0.311 194 V C -0.733 175.395 176.094 0.056 0.000 1.120 194 V CA -1.279 61.045 62.300 0.039 0.000 0.980 194 V CB 1.805 33.641 31.823 0.022 0.000 1.033 194 V HN 0.618 nan 8.190 nan 0.000 0.429 195 I N 3.231 123.866 120.570 0.109 0.000 2.354 195 I HA 0.491 4.664 4.170 0.005 0.000 0.292 195 I C -0.715 175.494 176.117 0.153 0.000 0.989 195 I CA -0.361 61.016 61.300 0.127 0.000 1.188 195 I CB 1.713 39.804 38.000 0.150 0.000 1.342 195 I HN 0.503 nan 8.210 nan 0.000 0.457 196 I N 6.951 127.571 120.570 0.084 0.000 2.310 196 I HA 0.157 4.330 4.170 0.005 0.000 0.287 196 I C 0.502 176.669 176.117 0.083 0.000 1.073 196 I CA -0.291 61.039 61.300 0.051 0.000 1.216 196 I CB 0.486 38.486 38.000 0.000 0.000 1.415 196 I HN 0.426 nan 8.210 nan 0.000 0.480 197 K N 5.420 125.919 120.400 0.165 0.000 2.430 197 K HA 0.193 4.516 4.320 0.005 0.000 0.280 197 K C 1.174 177.817 176.600 0.072 0.000 1.063 197 K CA 1.077 57.462 56.287 0.163 0.000 1.071 197 K CB -0.018 32.672 32.500 0.317 0.000 0.899 197 K HN 0.916 nan 8.250 nan 0.000 0.473 198 G N 3.221 112.048 108.800 0.045 0.000 2.175 198 G HA2 -0.261 3.702 3.960 0.005 0.000 0.244 198 G HA3 -0.261 3.702 3.960 0.005 0.000 0.244 198 G C -0.121 174.782 174.900 0.006 0.000 0.982 198 G CA 0.026 45.138 45.100 0.021 0.000 0.641 198 G HN 0.586 nan 8.290 nan 0.000 0.527 199 L N 2.007 123.232 121.223 0.004 0.000 2.559 199 L HA 0.407 4.750 4.340 0.005 0.000 0.274 199 L C 0.609 177.470 176.870 -0.014 0.000 1.205 199 L CA 0.218 55.053 54.840 -0.008 0.000 0.907 199 L CB 0.378 42.430 42.059 -0.011 0.000 1.153 199 L HN 0.279 nan 8.230 nan 0.000 0.490 200 E N 4.618 124.804 120.200 -0.022 0.000 2.259 200 E HA 0.152 4.506 4.350 0.005 0.000 0.281 200 E C -0.769 175.801 176.600 -0.050 0.000 1.027 200 E CA -0.317 56.066 56.400 -0.030 0.000 0.838 200 E CB 0.712 30.396 29.700 -0.026 0.000 1.066 200 E HN 0.582 nan 8.360 nan 0.000 0.401 201 E N 3.608 123.782 120.200 -0.044 0.000 2.081 201 E HA 0.252 4.605 4.350 0.005 0.000 0.281 201 E C -0.426 176.142 176.600 -0.054 0.000 0.986 201 E CA -0.255 56.113 56.400 -0.054 0.000 0.796 201 E CB 0.935 30.616 29.700 -0.033 0.000 1.085 201 E HN 0.320 nan 8.360 nan 0.000 0.398 202 I N 2.630 123.159 120.570 -0.069 0.000 2.331 202 I HA 0.093 4.266 4.170 0.005 0.000 0.292 202 I C 0.399 176.467 176.117 -0.081 0.000 0.998 202 I CA -0.312 60.950 61.300 -0.063 0.000 1.267 202 I CB 1.410 39.376 38.000 -0.058 0.000 1.386 202 I HN 0.326 nan 8.210 nan 0.000 0.476 203 T N 6.011 120.489 114.554 -0.127 0.000 2.851 203 T HA 0.261 4.614 4.350 0.005 0.000 0.298 203 T C -0.009 174.475 174.700 -0.361 0.000 0.977 203 T CA -0.354 61.599 62.100 -0.244 0.000 1.126 203 T CB 0.808 69.483 68.868 -0.322 0.000 0.916 203 T HN 0.221 nan 8.240 nan 0.000 0.529 204 V N 4.790 124.590 119.914 -0.190 0.000 2.311 204 V HA 0.205 4.328 4.120 0.005 0.000 0.275 204 V C 0.572 176.689 176.094 0.039 0.000 1.022 204 V CA -0.551 61.735 62.300 -0.023 0.000 0.830 204 V CB 0.545 32.506 31.823 0.230 0.000 1.012 204 V HN 0.941 nan 8.190 nan 0.000 0.452 205 H N 3.097 122.238 119.070 0.118 0.000 2.333 205 H HA 0.043 4.602 4.556 0.005 0.000 0.302 205 H C 0.802 176.177 175.328 0.079 0.000 1.075 205 H CA 1.673 57.767 56.048 0.076 0.000 1.348 205 H CB 0.313 30.084 29.762 0.014 0.000 1.393 205 H HN 0.802 nan 8.280 nan 0.000 0.509 206 N N -1.527 117.157 118.700 -0.025 0.000 2.853 206 N HA 0.108 4.851 4.740 0.005 0.000 0.258 206 N C 0.093 175.044 175.510 -0.932 0.000 1.444 206 N CA -0.920 51.856 53.050 -0.457 0.000 0.837 206 N CB 1.297 39.685 38.487 -0.165 0.000 1.489 206 N HN -0.223 nan 8.380 nan 0.000 0.529 207 K N -0.100 119.584 120.400 -1.194 0.000 2.211 207 K HA -0.165 4.159 4.320 0.005 0.000 0.204 207 K C -0.394 176.172 176.600 -0.057 0.000 1.047 207 K CA 1.762 57.647 56.287 -0.670 0.000 0.935 207 K CB -0.484 31.826 32.500 -0.316 0.000 0.728 207 K HN 0.655 nan 8.250 nan 0.000 0.452 208 D N 0.141 120.507 120.400 -0.056 0.000 2.349 208 D HA -0.036 4.607 4.640 0.005 0.000 0.224 208 D C 0.879 177.219 176.300 0.066 0.000 1.029 208 D CA 0.471 54.524 54.000 0.090 0.000 0.879 208 D CB 0.329 41.168 40.800 0.064 0.000 0.906 208 D HN 0.413 nan 8.370 nan 0.000 0.528 209 E N 0.003 120.203 120.200 0.000 0.000 2.452 209 E HA 0.006 4.359 4.350 0.005 0.000 0.197 209 E C 1.756 178.342 176.600 -0.023 0.000 1.022 209 E CA -0.012 56.395 56.400 0.012 0.000 0.890 209 E CB 0.472 30.196 29.700 0.040 0.000 0.918 209 E HN 0.101 nan 8.360 nan 0.000 0.496 210 V N 1.273 121.163 119.914 -0.039 0.000 2.231 210 V HA -0.333 3.791 4.120 0.005 0.000 0.248 210 V C 2.075 177.981 176.094 -0.313 0.000 1.054 210 V CA 2.067 64.297 62.300 -0.118 0.000 1.015 210 V CB -0.614 31.170 31.823 -0.065 0.000 0.638 210 V HN 0.292 nan 8.190 nan 0.000 0.444 211 Y N 0.413 120.293 120.300 -0.700 0.000 2.081 211 Y HA -0.324 4.229 4.550 0.005 0.000 0.280 211 Y C 2.816 178.509 175.900 -0.344 0.000 1.163 211 Y CA 2.332 59.974 58.100 -0.763 0.000 1.135 211 Y CB -0.522 37.394 38.460 -0.907 0.000 0.970 211 Y HN 0.290 nan 8.280 nan 0.000 0.498 212 Q N -0.146 119.551 119.800 -0.172 0.000 2.124 212 Q HA -0.195 4.148 4.340 0.005 0.000 0.202 212 Q C 2.244 178.149 176.000 -0.157 0.000 0.977 212 Q CA 2.084 57.800 55.803 -0.145 0.000 0.850 212 Q CB -0.295 28.420 28.738 -0.039 0.000 0.901 212 Q HN 0.610 nan 8.270 nan 0.000 0.429 213 I N 0.530 121.027 120.570 -0.122 0.000 2.118 213 I HA -0.364 3.809 4.170 0.005 0.000 0.241 213 I C 2.232 178.286 176.117 -0.103 0.000 1.070 213 I CA 1.245 62.498 61.300 -0.079 0.000 1.327 213 I CB -0.390 37.594 38.000 -0.027 0.000 1.034 213 I HN 0.278 nan 8.210 nan 0.000 0.405 214 L N 0.196 121.314 121.223 -0.174 0.000 2.017 214 L HA -0.222 4.121 4.340 0.005 0.000 0.208 214 L C 2.533 179.239 176.870 -0.274 0.000 1.073 214 L CA 1.522 56.244 54.840 -0.198 0.000 0.745 214 L CB -0.838 41.031 42.059 -0.317 0.000 0.894 214 L HN 0.282 nan 8.230 nan 0.000 0.432 215 E N 0.322 120.262 120.200 -0.433 0.000 2.097 215 E HA -0.300 4.053 4.350 0.005 0.000 0.196 215 E C 2.174 178.671 176.600 -0.171 0.000 1.000 215 E CA 1.567 57.768 56.400 -0.333 0.000 0.804 215 E CB -0.051 29.439 29.700 -0.350 0.000 0.740 215 E HN 0.298 nan 8.360 nan 0.000 0.454 216 K N 0.076 120.396 120.400 -0.133 0.000 2.025 216 K HA -0.097 4.226 4.320 0.005 0.000 0.207 216 K C 2.103 178.666 176.600 -0.062 0.000 1.049 216 K CA 1.351 57.589 56.287 -0.081 0.000 0.933 216 K CB -0.526 31.936 32.500 -0.064 0.000 0.714 216 K HN 0.189 nan 8.250 nan 0.000 0.438 217 G N 0.087 108.856 108.800 -0.051 0.000 2.442 217 G HA2 -0.293 3.671 3.960 0.005 0.000 0.219 217 G HA3 -0.293 3.671 3.960 0.005 0.000 0.219 217 G C 1.562 176.446 174.900 -0.027 0.000 1.141 217 G CA 1.062 46.151 45.100 -0.018 0.000 0.763 217 G HN 0.413 nan 8.290 nan 0.000 0.554 218 A N 1.147 123.932 122.820 -0.058 0.000 1.908 218 A HA 0.211 4.534 4.320 0.005 0.000 0.218 218 A C 2.819 180.370 177.584 -0.055 0.000 1.181 218 A CA 2.393 54.396 52.037 -0.057 0.000 0.627 218 A CB -0.773 18.174 19.000 -0.088 0.000 0.818 218 A HN 0.809 nan 8.150 nan 0.000 0.445 219 A N -0.375 122.406 122.820 -0.064 0.000 1.898 219 A HA -0.110 4.213 4.320 0.005 0.000 0.216 219 A C 2.103 179.644 177.584 -0.072 0.000 1.181 219 A CA 1.629 53.629 52.037 -0.062 0.000 0.620 219 A CB -0.388 18.577 19.000 -0.058 0.000 0.819 219 A HN 0.524 nan 8.150 nan 0.000 0.442 220 K N -0.617 119.742 120.400 -0.069 0.000 2.097 220 K HA -0.097 4.226 4.320 0.005 0.000 0.206 220 K C 2.247 178.767 176.600 -0.133 0.000 1.049 220 K CA 1.001 57.236 56.287 -0.086 0.000 0.933 220 K CB -0.177 32.291 32.500 -0.054 0.000 0.717 220 K HN 0.302 nan 8.250 nan 0.000 0.442 221 R N 0.355 120.798 120.500 -0.096 0.000 2.081 221 R HA -0.086 4.257 4.340 0.005 0.000 0.235 221 R C 2.306 178.508 176.300 -0.164 0.000 1.131 221 R CA 1.555 57.592 56.100 -0.106 0.000 0.960 221 R CB -0.786 29.516 30.300 0.002 0.000 0.856 221 R HN 0.238 nan 8.270 nan 0.000 0.436 222 T N 0.448 114.934 114.554 -0.114 0.000 2.684 222 T HA -0.173 4.180 4.350 0.005 0.000 0.267 222 T C 2.004 176.609 174.700 -0.158 0.000 1.036 222 T CA 2.249 64.285 62.100 -0.107 0.000 1.148 222 T CB -0.453 68.371 68.868 -0.074 0.000 0.863 222 T HN 0.538 nan 8.240 nan 0.000 0.436 223 T N 0.790 115.240 114.554 -0.173 0.000 2.867 223 T HA 0.106 4.459 4.350 0.005 0.000 0.268 223 T C 2.208 176.720 174.700 -0.313 0.000 1.057 223 T CA 1.141 63.124 62.100 -0.195 0.000 1.136 223 T CB -0.466 68.311 68.868 -0.151 0.000 0.874 223 T HN 0.316 nan 8.240 nan 0.000 0.466 224 A N 1.490 124.025 122.820 -0.474 0.000 1.969 224 A HA 0.428 4.751 4.320 0.005 0.000 0.218 224 A C 2.797 179.890 177.584 -0.818 0.000 1.169 224 A CA 1.609 53.145 52.037 -0.835 0.000 0.635 224 A CB -1.293 16.892 19.000 -1.357 0.000 0.810 224 A HN 0.791 nan 8.150 nan 0.000 0.445 225 A N -0.781 121.710 122.820 -0.548 0.000 1.972 225 A HA -0.054 4.269 4.320 0.005 0.000 0.219 225 A C 2.253 179.722 177.584 -0.192 0.000 1.169 225 A CA 2.173 54.050 52.037 -0.266 0.000 0.635 225 A CB -1.042 17.887 19.000 -0.119 0.000 0.810 225 A HN 0.436 nan 8.150 nan 0.000 0.446 226 T N 0.234 114.670 114.554 -0.198 0.000 2.812 226 T HA 0.007 4.360 4.350 0.005 0.000 0.264 226 T C 1.758 176.365 174.700 -0.154 0.000 1.042 226 T CA 1.236 63.252 62.100 -0.140 0.000 1.140 226 T CB -0.252 68.543 68.868 -0.121 0.000 0.870 226 T HN 0.347 nan 8.240 nan 0.000 0.445 227 L N -0.661 120.428 121.223 -0.224 0.000 2.240 227 L HA 0.245 4.589 4.340 0.005 0.000 0.211 227 L C 0.763 177.491 176.870 -0.236 0.000 1.106 227 L CA 0.753 55.465 54.840 -0.214 0.000 0.793 227 L CB -0.109 41.792 42.059 -0.262 0.000 0.927 227 L HN 0.264 nan 8.230 nan 0.000 0.446 228 M N -0.505 118.895 119.600 -0.334 0.000 2.321 228 M HA 0.245 4.728 4.480 0.005 0.000 0.315 228 M C -0.616 175.552 176.300 -0.220 0.000 1.052 228 M CA -0.258 54.798 55.300 -0.407 0.000 0.936 228 M CB 2.208 34.244 32.600 -0.939 0.000 1.639 228 M HN -0.008 nan 8.290 nan 0.000 0.433 229 N N 1.421 120.098 118.700 -0.038 0.000 2.492 229 N HA 0.342 5.085 4.740 0.005 0.000 0.262 229 N C 0.424 176.030 175.510 0.161 0.000 1.202 229 N CA 0.112 53.207 53.050 0.076 0.000 0.926 229 N CB 0.649 39.207 38.487 0.119 0.000 1.078 229 N HN 0.927 nan 8.380 nan 0.000 0.454 230 A N 1.155 124.036 122.820 0.102 0.000 2.624 230 A HA -0.294 4.029 4.320 0.005 0.000 0.302 230 A C 1.027 178.696 177.584 0.141 0.000 1.504 230 A CA 0.920 53.016 52.037 0.097 0.000 0.804 230 A CB -2.277 16.766 19.000 0.072 0.000 1.020 230 A HN 0.917 nan 8.150 nan 0.000 0.444 231 Y N 1.296 121.585 120.300 -0.019 0.000 2.102 231 Y HA -0.326 4.227 4.550 0.005 0.000 0.280 231 Y C 2.616 178.522 175.900 0.010 0.000 1.178 231 Y CA 3.175 61.228 58.100 -0.078 0.000 1.146 231 Y CB -0.266 38.024 38.460 -0.284 0.000 0.968 231 Y HN 0.916 nan 8.280 nan 0.000 0.504 232 S N -2.080 113.636 115.700 0.027 0.000 2.481 232 S HA -0.087 4.386 4.470 0.005 0.000 0.231 232 S C 1.878 176.422 174.600 -0.092 0.000 0.996 232 S CA 1.104 59.290 58.200 -0.025 0.000 0.942 232 S CB -0.340 62.888 63.200 0.047 0.000 0.768 232 S HN 0.376 nan 8.310 nan 0.000 0.520 233 S N 1.143 116.796 115.700 -0.079 0.000 2.456 233 S HA 0.277 4.750 4.470 0.005 0.000 0.224 233 S C 1.865 176.371 174.600 -0.157 0.000 1.035 233 S CA -0.046 58.096 58.200 -0.097 0.000 0.940 233 S CB 0.014 63.180 63.200 -0.057 0.000 0.799 233 S HN 0.537 nan 8.310 nan 0.000 0.508 234 R N 1.320 121.730 120.500 -0.150 0.000 2.307 234 R HA 0.206 4.549 4.340 0.005 0.000 0.200 234 R C 0.647 176.744 176.300 -0.338 0.000 0.893 234 R CA 0.124 56.099 56.100 -0.208 0.000 1.042 234 R CB 0.255 30.488 30.300 -0.113 0.000 1.059 234 R HN 0.336 nan 8.270 nan 0.000 0.530 235 S N 0.888 116.390 115.700 -0.329 0.000 2.592 235 S HA 0.162 4.635 4.470 0.005 0.000 0.271 235 S C -0.182 174.158 174.600 -0.435 0.000 1.326 235 S CA -0.493 57.473 58.200 -0.390 0.000 1.024 235 S CB 0.823 63.561 63.200 -0.770 0.000 0.921 235 S HN 0.150 nan 8.310 nan 0.000 0.527 236 H N 0.976 120.028 119.070 -0.030 0.000 2.492 236 H HA 0.577 5.136 4.556 0.006 0.000 0.345 236 H C -0.308 175.052 175.328 0.052 0.000 1.136 236 H CA -0.591 55.473 56.048 0.026 0.000 1.202 236 H CB 1.770 31.575 29.762 0.071 0.000 1.524 236 H HN 0.840 nan 8.280 nan 0.000 0.506 237 S N 1.197 117.002 115.700 0.175 0.000 2.513 237 S HA 0.554 5.027 4.470 0.005 0.000 0.299 237 S C -0.404 174.284 174.600 0.146 0.000 1.087 237 S CA -0.881 57.414 58.200 0.159 0.000 1.012 237 S CB 1.970 65.257 63.200 0.145 0.000 1.044 237 S HN 0.290 nan 8.310 nan 0.000 0.485 238 V N 3.032 123.021 119.914 0.124 0.000 2.325 238 V HA 0.411 4.535 4.120 0.005 0.000 0.280 238 V C -1.089 175.063 176.094 0.098 0.000 1.016 238 V CA -0.547 61.804 62.300 0.085 0.000 0.818 238 V CB 0.421 32.267 31.823 0.039 0.000 1.019 238 V HN 0.895 nan 8.190 nan 0.000 0.434 239 F N 3.585 123.535 119.950 0.001 0.000 2.424 239 F HA 0.570 5.100 4.527 0.005 0.000 0.356 239 F C 0.666 176.461 175.800 -0.009 0.000 1.110 239 F CA 0.347 58.348 58.000 0.002 0.000 1.161 239 F CB 1.135 40.136 39.000 0.002 0.000 1.115 239 F HN 0.423 nan 8.300 nan 0.000 0.507 240 S N 5.133 120.758 115.700 -0.124 0.000 2.473 240 S HA 0.549 5.022 4.470 0.005 0.000 0.307 240 S C -1.039 173.552 174.600 -0.014 0.000 1.094 240 S CA -0.721 57.466 58.200 -0.021 0.000 1.070 240 S CB 1.723 64.883 63.200 -0.066 0.000 1.019 240 S HN 0.567 nan 8.310 nan 0.000 0.480 241 V N 4.357 124.331 119.914 0.100 0.000 2.417 241 V HA 0.686 4.809 4.120 0.005 0.000 0.291 241 V C -0.628 175.491 176.094 0.042 0.000 1.024 241 V CA -0.058 62.298 62.300 0.093 0.000 0.861 241 V CB 1.495 33.426 31.823 0.180 0.000 0.985 241 V HN 0.880 nan 8.190 nan 0.000 0.436 242 T N 8.377 122.950 114.554 0.032 0.000 2.779 242 T HA 0.637 4.990 4.350 0.005 0.000 0.280 242 T C -0.362 174.363 174.700 0.042 0.000 0.987 242 T CA -0.079 62.031 62.100 0.016 0.000 0.966 242 T CB 1.026 69.917 68.868 0.038 0.000 0.933 242 T HN 0.584 nan 8.240 nan 0.000 0.442 243 I N 3.494 124.054 120.570 -0.017 0.000 2.382 243 I HA 0.301 4.474 4.170 0.005 0.000 0.286 243 I C 0.159 176.253 176.117 -0.040 0.000 1.002 243 I CA -0.832 60.483 61.300 0.025 0.000 1.135 243 I CB 0.968 38.961 38.000 -0.012 0.000 1.288 243 I HN 0.535 nan 8.210 nan 0.000 0.448 244 H N 7.577 126.670 119.070 0.038 0.000 2.517 244 H HA 0.587 5.146 4.556 0.005 0.000 0.317 244 H C -0.708 174.666 175.328 0.077 0.000 1.080 244 H CA -0.480 55.587 56.048 0.033 0.000 1.301 244 H CB 1.759 31.532 29.762 0.019 0.000 1.425 244 H HN 0.417 nan 8.280 nan 0.000 0.471 245 M N 2.837 122.524 119.600 0.146 0.000 2.327 245 M HA 0.217 4.700 4.480 0.005 0.000 0.298 245 M C -0.492 175.862 176.300 0.090 0.000 1.065 245 M CA -0.628 54.751 55.300 0.132 0.000 0.916 245 M CB 2.895 35.525 32.600 0.049 0.000 1.630 245 M HN 0.377 nan 8.290 nan 0.000 0.442 246 K N 2.957 123.416 120.400 0.099 0.000 2.404 246 K HA 0.332 4.656 4.320 0.005 0.000 0.257 246 K C -1.009 175.627 176.600 0.060 0.000 1.026 246 K CA -0.364 55.961 56.287 0.063 0.000 0.951 246 K CB 1.149 33.683 32.500 0.056 0.000 1.203 246 K HN 0.695 nan 8.250 nan 0.000 0.446 247 E N 3.312 123.532 120.200 0.034 0.000 2.174 247 E HA 0.069 4.422 4.350 0.005 0.000 0.282 247 E C -1.162 175.449 176.600 0.019 0.000 0.992 247 E CA -0.482 55.933 56.400 0.025 0.000 0.803 247 E CB 1.380 31.081 29.700 0.001 0.000 1.090 247 E HN 0.541 nan 8.360 nan 0.000 0.396 248 T N 3.724 118.293 114.554 0.024 0.000 2.738 248 T HA 0.186 4.539 4.350 0.005 0.000 0.298 248 T C -0.115 174.593 174.700 0.013 0.000 0.962 248 T CA -0.371 61.740 62.100 0.018 0.000 0.972 248 T CB 0.564 69.444 68.868 0.021 0.000 0.928 248 T HN 0.420 nan 8.240 nan 0.000 0.474 249 T N 5.229 119.787 114.554 0.007 0.000 2.855 249 T HA 0.128 4.481 4.350 0.005 0.000 0.314 249 T C 2.062 176.765 174.700 0.006 0.000 1.077 249 T CA 0.002 62.104 62.100 0.003 0.000 1.095 249 T CB 0.234 69.103 68.868 0.000 0.000 0.987 249 T HN 0.731 nan 8.240 nan 0.000 0.546 250 I N -0.247 120.326 120.570 0.005 0.000 2.399 250 I HA -0.133 4.040 4.170 0.005 0.000 0.254 250 I C 1.004 177.125 176.117 0.006 0.000 1.146 250 I CA 1.526 62.830 61.300 0.006 0.000 1.412 250 I CB -0.304 37.699 38.000 0.006 0.000 1.076 250 I HN 0.348 nan 8.210 nan 0.000 0.432 251 D N 1.754 122.157 120.400 0.005 0.000 2.324 251 D HA 0.123 4.766 4.640 0.005 0.000 0.235 251 D C 1.786 178.089 176.300 0.005 0.000 1.095 251 D CA 0.969 54.972 54.000 0.005 0.000 0.871 251 D CB 0.217 41.019 40.800 0.003 0.000 0.906 251 D HN 0.663 nan 8.370 nan 0.000 0.522 252 G N 1.818 110.622 108.800 0.007 0.000 2.166 252 G HA2 -0.315 3.648 3.960 0.005 0.000 0.260 252 G HA3 -0.315 3.648 3.960 0.005 0.000 0.260 252 G C 0.166 175.070 174.900 0.007 0.000 0.986 252 G CA 0.487 45.592 45.100 0.007 0.000 0.683 252 G HN 0.529 nan 8.290 nan 0.000 0.527 253 E N 0.253 120.456 120.200 0.005 0.000 2.313 253 E HA 0.528 4.881 4.350 0.005 0.000 0.272 253 E C -0.041 176.561 176.600 0.004 0.000 1.038 253 E CA -0.420 55.983 56.400 0.004 0.000 0.863 253 E CB 0.830 30.530 29.700 0.001 0.000 1.060 253 E HN 0.520 nan 8.360 nan 0.000 0.402 254 E N 3.449 123.652 120.200 0.005 0.000 2.114 254 E HA 0.354 4.707 4.350 0.005 0.000 0.266 254 E C -1.218 175.384 176.600 0.003 0.000 0.896 254 E CA -0.608 55.796 56.400 0.007 0.000 0.750 254 E CB 1.012 30.719 29.700 0.010 0.000 1.121 254 E HN 0.466 nan 8.360 nan 0.000 0.413 255 L N 3.804 125.028 121.223 0.001 0.000 2.287 255 L HA 0.487 4.830 4.340 0.005 0.000 0.287 255 L C -0.779 176.088 176.870 -0.006 0.000 1.022 255 L CA -1.462 53.373 54.840 -0.009 0.000 0.814 255 L CB 1.647 43.695 42.059 -0.019 0.000 1.217 255 L HN 0.482 nan 8.230 nan 0.000 0.420 256 V N 4.771 124.681 119.914 -0.007 0.000 2.350 256 V HA 0.425 4.548 4.120 0.005 0.000 0.276 256 V C 0.031 176.110 176.094 -0.025 0.000 1.028 256 V CA -0.537 61.764 62.300 0.001 0.000 0.860 256 V CB 1.224 33.055 31.823 0.013 0.000 0.990 256 V HN 0.755 nan 8.190 nan 0.000 0.453 257 K N 5.139 125.518 120.400 -0.035 0.000 2.477 257 K HA 0.715 5.038 4.320 0.005 0.000 0.255 257 K C -1.545 174.987 176.600 -0.112 0.000 0.952 257 K CA -0.907 55.329 56.287 -0.085 0.000 0.826 257 K CB 2.923 35.349 32.500 -0.124 0.000 1.331 257 K HN 0.412 nan 8.250 nan 0.000 0.437 258 I N 1.400 121.865 120.570 -0.174 0.000 2.382 258 I HA 0.299 4.472 4.170 0.005 0.000 0.285 258 I C -0.047 175.949 176.117 -0.201 0.000 1.007 258 I CA -0.661 60.474 61.300 -0.275 0.000 1.142 258 I CB 1.928 39.745 38.000 -0.304 0.000 1.289 258 I HN 0.834 nan 8.210 nan 0.000 0.453 259 G N 5.695 114.390 108.800 -0.175 0.000 2.356 259 G HA2 0.523 4.486 3.960 0.005 0.000 0.322 259 G HA3 0.523 4.486 3.960 0.005 0.000 0.322 259 G C -0.773 174.078 174.900 -0.081 0.000 1.125 259 G CA -0.435 44.602 45.100 -0.106 0.000 0.885 259 G HN 0.355 nan 8.290 nan 0.000 0.467 260 K N 1.433 121.809 120.400 -0.039 0.000 2.471 260 K HA 0.420 4.743 4.320 0.005 0.000 0.252 260 K C -1.769 174.836 176.600 0.007 0.000 0.938 260 K CA -0.831 55.445 56.287 -0.018 0.000 0.796 260 K CB 2.368 34.853 32.500 -0.024 0.000 1.161 260 K HN 0.362 nan 8.250 nan 0.000 0.425 261 L N 3.596 124.831 121.223 0.020 0.000 2.349 261 L HA 0.434 4.777 4.340 0.005 0.000 0.278 261 L C -1.189 175.701 176.870 0.034 0.000 0.996 261 L CA -0.258 54.599 54.840 0.029 0.000 0.825 261 L CB 1.338 43.426 42.059 0.048 0.000 1.243 261 L HN 0.487 nan 8.230 nan 0.000 0.412 262 N N 5.412 124.108 118.700 -0.007 0.000 2.425 262 N HA 0.604 5.347 4.740 0.005 0.000 0.268 262 N C -1.344 174.134 175.510 -0.053 0.000 0.991 262 N CA -0.402 52.629 53.050 -0.032 0.000 0.931 262 N CB 1.245 39.668 38.487 -0.106 0.000 1.130 262 N HN 0.485 nan 8.380 nan 0.000 0.493 263 L N 2.800 124.036 121.223 0.022 0.000 2.294 263 L HA 0.536 4.879 4.340 0.005 0.000 0.283 263 L C -0.907 175.966 176.870 0.006 0.000 1.015 263 L CA -0.923 53.919 54.840 0.004 0.000 0.831 263 L CB 1.272 43.359 42.059 0.047 0.000 1.217 263 L HN 0.212 nan 8.230 nan 0.000 0.420 264 V N 1.696 121.567 119.914 -0.071 0.000 2.409 264 V HA 0.309 4.432 4.120 0.005 0.000 0.291 264 V C -0.666 175.484 176.094 0.094 0.000 1.020 264 V CA -0.493 61.790 62.300 -0.028 0.000 0.848 264 V CB 1.992 33.659 31.823 -0.260 0.000 0.990 264 V HN 0.600 nan 8.190 nan 0.000 0.430 265 D N 5.218 125.691 120.400 0.122 0.000 2.460 265 D HA 0.385 5.028 4.640 0.005 0.000 0.232 265 D C -0.082 176.307 176.300 0.149 0.000 1.079 265 D CA -0.265 53.803 54.000 0.113 0.000 0.864 265 D CB 0.923 41.764 40.800 0.070 0.000 1.048 265 D HN 0.386 nan 8.370 nan 0.000 0.523 266 L N 1.836 123.182 121.223 0.206 0.000 2.467 266 L HA 0.289 4.633 4.340 0.005 0.000 0.270 266 L C 1.263 178.129 176.870 -0.007 0.000 1.205 266 L CA -0.685 54.304 54.840 0.248 0.000 0.828 266 L CB 0.413 42.644 42.059 0.286 0.000 1.101 266 L HN 0.389 nan 8.230 nan 0.000 0.479 267 A N 1.799 124.502 122.820 -0.194 0.000 2.520 267 A HA 0.341 4.664 4.320 0.005 0.000 0.235 267 A C 0.731 178.173 177.584 -0.237 0.000 1.065 267 A CA 0.202 52.029 52.037 -0.349 0.000 0.764 267 A CB -0.179 18.459 19.000 -0.604 0.000 1.002 267 A HN 0.837 nan 8.150 nan 0.000 0.502 268 G N 0.407 109.076 108.800 -0.219 0.000 2.432 268 G HA2 0.351 4.315 3.960 0.005 0.000 0.239 268 G HA3 0.351 4.315 3.960 0.005 0.000 0.239 268 G C 0.998 175.738 174.900 -0.267 0.000 1.291 268 G CA 0.322 45.280 45.100 -0.236 0.000 0.863 268 G HN 1.479 nan 8.290 nan 0.000 0.560 269 S N 0.401 115.872 115.700 -0.381 0.000 2.593 269 S HA 0.024 4.497 4.470 0.005 0.000 0.217 269 S C 0.882 175.367 174.600 -0.192 0.000 0.966 269 S CA 0.079 58.051 58.200 -0.381 0.000 0.914 269 S CB -0.130 62.638 63.200 -0.720 0.000 0.776 269 S HN 0.783 nan 8.310 nan 0.000 0.523 270 E N 2.687 122.797 120.200 -0.149 0.000 2.452 270 E HA -0.003 4.350 4.350 0.005 0.000 0.261 270 E C -0.161 176.406 176.600 -0.055 0.000 0.987 270 E CA -0.172 56.179 56.400 -0.083 0.000 0.926 270 E CB 0.306 29.964 29.700 -0.071 0.000 0.934 270 E HN 0.370 nan 8.360 nan 0.000 0.452 289 N N 0.723 119.407 118.700 -0.027 0.000 2.816 289 N HA 0.185 4.928 4.740 0.005 0.000 0.236 289 N C 0.718 176.250 175.510 0.038 0.000 1.076 289 N CA -0.073 52.970 53.050 -0.011 0.000 0.902 289 N CB 0.721 39.203 38.487 -0.009 0.000 1.149 289 N HN 0.086 nan 8.380 nan 0.000 0.506 290 Q N 1.019 120.836 119.800 0.028 0.000 2.124 290 Q HA -0.036 4.307 4.340 0.005 0.000 0.202 290 Q C 1.234 177.256 176.000 0.037 0.000 0.977 290 Q CA 1.725 57.545 55.803 0.029 0.000 0.850 290 Q CB -0.000 28.749 28.738 0.019 0.000 0.901 290 Q HN 0.502 nan 8.270 nan 0.000 0.429 291 S N -0.266 115.464 115.700 0.051 0.000 2.368 291 S HA -0.076 4.397 4.470 0.005 0.000 0.224 291 S C 1.567 176.160 174.600 -0.011 0.000 1.029 291 S CA 0.985 59.172 58.200 -0.022 0.000 0.988 291 S CB -0.322 62.786 63.200 -0.153 0.000 0.838 291 S HN 0.401 nan 8.310 nan 0.000 0.462 292 L N 1.771 123.069 121.223 0.126 0.000 2.056 292 L HA 0.082 4.425 4.340 0.005 0.000 0.207 292 L C 1.956 178.897 176.870 0.119 0.000 1.078 292 L CA 1.461 56.401 54.840 0.168 0.000 0.749 292 L CB -0.635 41.541 42.059 0.194 0.000 0.901 292 L HN 0.272 nan 8.230 nan 0.000 0.433 293 L N -1.153 120.122 121.223 0.086 0.000 2.013 293 L HA -0.277 4.067 4.340 0.005 0.000 0.212 293 L C 2.319 179.221 176.870 0.052 0.000 1.073 293 L CA 2.040 56.921 54.840 0.070 0.000 0.753 293 L CB -1.035 41.051 42.059 0.045 0.000 0.890 293 L HN 0.296 nan 8.230 nan 0.000 0.432 294 T N -0.096 114.477 114.554 0.032 0.000 2.821 294 T HA -0.171 4.182 4.350 0.005 0.000 0.267 294 T C 1.808 176.501 174.700 -0.010 0.000 1.046 294 T CA 1.061 63.163 62.100 0.003 0.000 1.139 294 T CB -0.260 68.609 68.868 0.002 0.000 0.871 294 T HN 0.114 nan 8.240 nan 0.000 0.454 295 L N 1.730 122.963 121.223 0.016 0.000 2.013 295 L HA -0.014 4.329 4.340 0.005 0.000 0.212 295 L C 2.540 179.420 176.870 0.018 0.000 1.073 295 L CA 2.121 56.970 54.840 0.015 0.000 0.753 295 L CB -1.158 40.929 42.059 0.047 0.000 0.890 295 L HN 0.304 nan 8.230 nan 0.000 0.432 296 G N -1.308 107.554 108.800 0.102 0.000 2.422 296 G HA2 -0.219 3.744 3.960 0.005 0.000 0.218 296 G HA3 -0.219 3.744 3.960 0.005 0.000 0.218 296 G C 1.746 176.608 174.900 -0.064 0.000 1.140 296 G CA 0.704 45.851 45.100 0.080 0.000 0.775 296 G HN 0.410 nan 8.290 nan 0.000 0.545 297 R N -0.352 120.120 120.500 -0.047 0.000 2.093 297 R HA 0.085 4.428 4.340 0.005 0.000 0.224 297 R C 2.628 178.841 176.300 -0.146 0.000 1.101 297 R CA 0.712 56.763 56.100 -0.081 0.000 0.979 297 R CB -0.365 29.903 30.300 -0.053 0.000 0.877 297 R HN 0.261 nan 8.270 nan 0.000 0.441 298 V N 1.413 121.222 119.914 -0.175 0.000 2.343 298 V HA -0.246 3.877 4.120 0.005 0.000 0.247 298 V C 2.196 178.147 176.094 -0.238 0.000 1.051 298 V CA 1.747 63.883 62.300 -0.273 0.000 1.036 298 V CB -0.356 31.290 31.823 -0.295 0.000 0.654 298 V HN 0.256 nan 8.190 nan 0.000 0.451 299 I N -0.207 120.237 120.570 -0.211 0.000 2.252 299 I HA -0.221 3.952 4.170 0.005 0.000 0.245 299 I C 2.569 178.553 176.117 -0.221 0.000 1.102 299 I CA 1.768 62.926 61.300 -0.238 0.000 1.385 299 I CB -0.641 37.147 38.000 -0.353 0.000 1.064 299 I HN 0.306 nan 8.210 nan 0.000 0.414 300 T N 0.904 115.332 114.554 -0.210 0.000 2.635 300 T HA -0.264 4.089 4.350 0.005 0.000 0.267 300 T C 2.079 176.701 174.700 -0.130 0.000 1.040 300 T CA 1.709 63.714 62.100 -0.158 0.000 1.156 300 T CB -0.482 68.312 68.868 -0.124 0.000 0.863 300 T HN 0.497 nan 8.240 nan 0.000 0.430 301 A N 1.060 123.794 122.820 -0.143 0.000 1.917 301 A HA -0.075 4.248 4.320 0.005 0.000 0.219 301 A C 2.329 179.836 177.584 -0.127 0.000 1.182 301 A CA 1.519 53.473 52.037 -0.139 0.000 0.633 301 A CB -0.911 17.972 19.000 -0.196 0.000 0.819 301 A HN 0.498 nan 8.150 nan 0.000 0.448 302 L N -0.401 120.736 121.223 -0.143 0.000 2.056 302 L HA -0.124 4.219 4.340 0.005 0.000 0.207 302 L C 2.671 179.491 176.870 -0.083 0.000 1.078 302 L CA 1.371 56.149 54.840 -0.104 0.000 0.749 302 L CB -0.559 41.444 42.059 -0.094 0.000 0.901 302 L HN 0.436 nan 8.230 nan 0.000 0.433 303 V N -2.172 117.683 119.914 -0.099 0.000 2.667 303 V HA -0.138 3.985 4.120 0.005 0.000 0.252 303 V C 1.770 177.825 176.094 -0.066 0.000 1.065 303 V CA 1.462 63.712 62.300 -0.084 0.000 1.083 303 V CB -0.397 31.367 31.823 -0.099 0.000 0.692 303 V HN 0.469 nan 8.190 nan 0.000 0.468 304 E N 0.282 120.442 120.200 -0.067 0.000 2.489 304 E HA 0.113 4.466 4.350 0.005 0.000 0.193 304 E C -0.102 176.473 176.600 -0.041 0.000 1.057 304 E CA -0.089 56.281 56.400 -0.050 0.000 0.866 304 E CB 0.042 29.713 29.700 -0.048 0.000 0.916 304 E HN 0.538 nan 8.360 nan 0.000 0.500 305 R N 0.719 121.192 120.500 -0.044 0.000 3.188 305 R HA -0.130 4.214 4.340 0.005 0.000 0.247 305 R C -0.831 175.454 176.300 -0.025 0.000 0.918 305 R CA 0.642 56.723 56.100 -0.032 0.000 0.629 305 R CB -3.350 26.936 30.300 -0.022 0.000 1.087 305 R HN 0.020 nan 8.270 nan 0.000 0.462 306 T N 2.067 116.601 114.554 -0.034 0.000 2.856 306 T HA 0.306 4.660 4.350 0.005 0.000 0.292 306 T C -0.549 174.146 174.700 -0.008 0.000 0.980 306 T CA -1.150 60.940 62.100 -0.017 0.000 1.091 306 T CB 1.614 70.470 68.868 -0.021 0.000 0.936 306 T HN 0.136 nan 8.240 nan 0.000 0.503 307 P HA -0.075 nan 4.420 nan 0.000 0.222 307 P C 0.297 177.638 177.300 0.068 0.000 1.153 307 P CA 0.694 63.816 63.100 0.037 0.000 0.798 307 P CB 0.119 31.845 31.700 0.044 0.000 0.796 308 H N 0.914 119.972 119.070 -0.021 0.000 2.668 308 H HA 0.297 4.856 4.556 0.005 0.000 0.303 308 H C -0.957 174.326 175.328 -0.075 0.000 1.074 308 H CA -0.436 55.597 56.048 -0.026 0.000 1.406 308 H CB 0.819 30.568 29.762 -0.022 0.000 1.442 308 H HN -0.232 nan 8.280 nan 0.000 0.482 309 V N 8.758 128.337 119.914 -0.558 0.000 2.347 309 V HA 0.164 4.287 4.120 0.005 0.000 0.280 309 V C -1.713 173.874 176.094 -0.845 0.000 1.021 309 V CA -1.550 60.353 62.300 -0.662 0.000 0.847 309 V CB 1.423 32.829 31.823 -0.695 0.000 0.990 309 V HN 0.785 nan 8.190 nan 0.000 0.444 310 P HA 0.014 nan 4.420 nan 0.000 0.286 310 P C 0.571 177.756 177.300 -0.193 0.000 1.577 310 P CA 0.130 63.015 63.100 -0.358 0.000 0.805 310 P CB -0.204 31.402 31.700 -0.156 0.000 1.706 311 Y N 0.984 121.213 120.300 -0.119 0.000 2.102 311 Y HA -0.210 4.343 4.550 0.005 0.000 0.280 311 Y C 2.548 178.434 175.900 -0.024 0.000 1.178 311 Y CA 1.524 59.591 58.100 -0.055 0.000 1.146 311 Y CB -1.046 37.387 38.460 -0.045 0.000 0.968 311 Y HN 0.043 nan 8.280 nan 0.000 0.504 312 R N 0.403 121.008 120.500 0.174 0.000 2.241 312 R HA -0.143 4.200 4.340 0.005 0.000 0.224 312 R C 1.547 177.894 176.300 0.077 0.000 1.101 312 R CA 1.150 57.319 56.100 0.114 0.000 0.995 312 R CB -0.341 30.026 30.300 0.111 0.000 0.870 312 R HN 0.556 nan 8.270 nan 0.000 0.463 313 E N 0.585 120.824 120.200 0.065 0.000 2.516 313 E HA -0.054 4.299 4.350 0.005 0.000 0.199 313 E C 0.319 176.938 176.600 0.032 0.000 1.069 313 E CA 0.491 56.917 56.400 0.044 0.000 0.876 313 E CB 0.220 29.942 29.700 0.036 0.000 0.843 313 E HN 0.223 nan 8.360 nan 0.000 0.530 314 S N -1.333 114.387 115.700 0.035 0.000 2.615 314 S HA 0.270 4.743 4.470 0.005 0.000 0.269 314 S C 0.434 175.045 174.600 0.019 0.000 1.161 314 S CA -1.019 57.194 58.200 0.021 0.000 0.817 314 S CB 1.671 64.877 63.200 0.009 0.000 1.131 314 S HN -0.219 nan 8.310 nan 0.000 0.467 315 K N 0.096 120.499 120.400 0.006 0.000 2.057 315 K HA -0.000 4.323 4.320 0.005 0.000 0.206 315 K C 1.875 178.478 176.600 0.004 0.000 1.050 315 K CA 1.112 57.399 56.287 0.000 0.000 0.935 315 K CB -0.894 31.605 32.500 -0.002 0.000 0.715 315 K HN 0.516 nan 8.250 nan 0.000 0.439 316 L N 1.891 123.102 121.223 -0.019 0.000 2.017 316 L HA -0.156 4.187 4.340 0.005 0.000 0.208 316 L C 2.343 179.239 176.870 0.042 0.000 1.073 316 L CA 2.365 57.187 54.840 -0.029 0.000 0.745 316 L CB -1.066 40.889 42.059 -0.173 0.000 0.894 316 L HN 0.370 nan 8.230 nan 0.000 0.432 317 T N -3.607 110.985 114.554 0.063 0.000 2.985 317 T HA -0.081 4.273 4.350 0.005 0.000 0.266 317 T C 1.995 176.789 174.700 0.156 0.000 1.076 317 T CA 0.781 62.971 62.100 0.149 0.000 1.135 317 T CB -0.361 68.597 68.868 0.150 0.000 0.890 317 T HN 0.335 nan 8.240 nan 0.000 0.480 318 R N 0.757 121.310 120.500 0.088 0.000 2.062 318 R HA 0.171 4.514 4.340 0.005 0.000 0.231 318 R C 2.501 178.806 176.300 0.008 0.000 1.136 318 R CA 1.596 57.719 56.100 0.039 0.000 0.948 318 R CB -0.618 29.697 30.300 0.026 0.000 0.845 318 R HN 0.375 nan 8.270 nan 0.000 0.430 319 I N 0.802 121.382 120.570 0.017 0.000 2.194 319 I HA -0.279 3.894 4.170 0.005 0.000 0.246 319 I C 1.610 177.737 176.117 0.017 0.000 1.093 319 I CA 1.444 62.751 61.300 0.011 0.000 1.355 319 I CB -0.068 37.941 38.000 0.016 0.000 1.046 319 I HN 0.156 nan 8.210 nan 0.000 0.413 320 L N -0.093 121.162 121.223 0.054 0.000 2.910 320 L HA 0.134 4.478 4.340 0.005 0.000 0.252 320 L C 1.930 178.850 176.870 0.083 0.000 1.195 320 L CA -0.076 54.814 54.840 0.083 0.000 1.003 320 L CB -0.040 42.128 42.059 0.181 0.000 1.328 320 L HN 0.217 nan 8.230 nan 0.000 0.540 321 Q N 1.181 120.969 119.800 -0.021 0.000 2.142 321 Q HA -0.341 4.002 4.340 0.005 0.000 0.213 321 Q C 1.552 177.430 176.000 -0.204 0.000 1.004 321 Q CA 2.739 58.386 55.803 -0.260 0.000 0.883 321 Q CB 0.019 28.478 28.738 -0.464 0.000 0.939 321 Q HN 0.466 nan 8.270 nan 0.000 0.413 322 D N -1.096 119.235 120.400 -0.115 0.000 2.264 322 D HA -0.052 4.591 4.640 0.005 0.000 0.208 322 D C 1.368 177.681 176.300 0.022 0.000 0.966 322 D CA 1.111 55.079 54.000 -0.054 0.000 0.864 322 D CB -0.006 40.770 40.800 -0.041 0.000 0.933 322 D HN 0.229 nan 8.370 nan 0.000 0.499 323 S N -0.886 114.857 115.700 0.072 0.000 2.522 323 S HA 0.104 4.577 4.470 0.005 0.000 0.227 323 S C 0.632 175.352 174.600 0.200 0.000 0.986 323 S CA 0.205 58.494 58.200 0.149 0.000 0.929 323 S CB 0.244 63.568 63.200 0.207 0.000 0.769 323 S HN 0.244 nan 8.310 nan 0.000 0.529 324 L N 1.172 122.506 121.223 0.186 0.000 2.384 324 L HA 0.492 4.835 4.340 0.005 0.000 0.261 324 L C 0.878 177.868 176.870 0.201 0.000 1.024 324 L CA -0.537 54.423 54.840 0.199 0.000 0.899 324 L CB 0.930 43.144 42.059 0.259 0.000 1.243 324 L HN 0.242 nan 8.230 nan 0.000 0.449 325 G N 1.553 110.423 108.800 0.117 0.000 2.160 325 G HA2 -0.206 3.757 3.960 0.005 0.000 0.251 325 G HA3 -0.206 3.757 3.960 0.005 0.000 0.251 325 G C 0.359 175.302 174.900 0.071 0.000 1.008 325 G CA 0.165 45.322 45.100 0.095 0.000 0.724 325 G HN 0.815 nan 8.290 nan 0.000 0.514 326 G N -1.335 107.495 108.800 0.050 0.000 2.990 326 G HA2 0.599 4.562 3.960 0.005 0.000 0.208 326 G HA3 0.599 4.562 3.960 0.005 0.000 0.208 326 G C 0.608 175.515 174.900 0.012 0.000 1.334 326 G CA -0.501 44.605 45.100 0.010 0.000 1.024 326 G HN 0.275 nan 8.290 nan 0.000 0.574 327 R N -0.510 119.994 120.500 0.006 0.000 2.391 327 R HA 0.200 4.543 4.340 0.005 0.000 0.249 327 R C -0.009 176.303 176.300 0.020 0.000 0.957 327 R CA 0.091 56.199 56.100 0.013 0.000 1.093 327 R CB 0.177 30.489 30.300 0.020 0.000 1.156 327 R HN 0.240 nan 8.270 nan 0.000 0.526 328 T N 0.994 115.562 114.554 0.024 0.000 2.875 328 T HA 0.187 4.540 4.350 0.005 0.000 0.284 328 T C -0.158 174.556 174.700 0.022 0.000 0.995 328 T CA -0.582 61.537 62.100 0.030 0.000 1.060 328 T CB 1.598 70.486 68.868 0.035 0.000 0.967 328 T HN 0.188 nan 8.240 nan 0.000 0.476 329 R N 2.336 122.840 120.500 0.007 0.000 2.370 329 R HA 0.299 4.642 4.340 0.005 0.000 0.309 329 R C -0.792 175.530 176.300 0.037 0.000 1.059 329 R CA 0.170 56.268 56.100 -0.002 0.000 0.981 329 R CB 0.126 30.406 30.300 -0.032 0.000 0.972 329 R HN 0.519 nan 8.270 nan 0.000 0.437 330 T N 2.894 117.486 114.554 0.063 0.000 2.861 330 T HA 0.393 4.746 4.350 0.005 0.000 0.287 330 T C -1.120 173.659 174.700 0.131 0.000 1.003 330 T CA -0.550 61.623 62.100 0.121 0.000 0.977 330 T CB 1.830 70.814 68.868 0.194 0.000 0.996 330 T HN 0.581 nan 8.240 nan 0.000 0.448 331 S N 2.074 117.871 115.700 0.162 0.000 2.526 331 S HA 0.672 5.146 4.470 0.005 0.000 0.293 331 S C -0.719 174.023 174.600 0.236 0.000 1.092 331 S CA -0.712 57.582 58.200 0.156 0.000 0.980 331 S CB 1.091 64.358 63.200 0.112 0.000 1.048 331 S HN 0.553 nan 8.310 nan 0.000 0.483 332 I N 2.531 123.219 120.570 0.197 0.000 2.378 332 I HA 0.437 4.610 4.170 0.005 0.000 0.291 332 I C -0.931 175.277 176.117 0.151 0.000 0.992 332 I CA -0.569 60.856 61.300 0.210 0.000 1.154 332 I CB 1.316 39.397 38.000 0.135 0.000 1.315 332 I HN 0.467 nan 8.210 nan 0.000 0.448 333 I N 5.973 126.638 120.570 0.159 0.000 2.307 333 I HA 0.415 4.588 4.170 0.005 0.000 0.289 333 I C 0.397 176.577 176.117 0.104 0.000 1.021 333 I CA -0.227 61.138 61.300 0.107 0.000 1.224 333 I CB 1.291 39.343 38.000 0.088 0.000 1.376 333 I HN 0.599 nan 8.210 nan 0.000 0.470 334 A N 4.869 127.711 122.820 0.037 0.000 2.260 334 A HA 0.599 4.922 4.320 0.005 0.000 0.308 334 A C 0.308 177.888 177.584 -0.008 0.000 1.254 334 A CA -0.467 51.596 52.037 0.044 0.000 0.874 334 A CB 0.240 19.214 19.000 -0.043 0.000 1.153 334 A HN 0.705 nan 8.150 nan 0.000 0.527 335 T N 1.089 115.652 114.554 0.014 0.000 2.799 335 T HA 0.665 5.018 4.350 0.005 0.000 0.286 335 T C -0.003 174.672 174.700 -0.041 0.000 0.973 335 T CA -0.416 61.675 62.100 -0.015 0.000 1.035 335 T CB 0.347 69.213 68.868 -0.004 0.000 0.932 335 T HN 0.909 nan 8.240 nan 0.000 0.469 336 I N -0.586 119.951 120.570 -0.055 0.000 3.145 336 I HA 0.847 5.020 4.170 0.005 0.000 0.313 336 I C -0.428 175.640 176.117 -0.081 0.000 1.122 336 I CA -1.228 60.034 61.300 -0.065 0.000 0.987 336 I CB 2.322 40.282 38.000 -0.067 0.000 1.236 336 I HN 0.694 nan 8.210 nan 0.000 0.453 337 S N 2.029 117.680 115.700 -0.082 0.000 2.537 337 S HA 0.626 5.099 4.470 0.005 0.000 0.301 337 S C -1.989 172.527 174.600 -0.140 0.000 1.092 337 S CA -1.531 56.600 58.200 -0.115 0.000 1.048 337 S CB 1.721 64.872 63.200 -0.081 0.000 1.053 337 S HN 0.671 nan 8.310 nan 0.000 0.501 338 P HA 0.182 nan 4.420 nan 0.000 0.231 338 P C 0.289 177.521 177.300 -0.112 0.000 1.168 338 P CA 0.272 63.162 63.100 -0.350 0.000 0.779 338 P CB -0.125 31.007 31.700 -0.946 0.000 0.844 339 A N 0.778 123.601 122.820 0.005 0.000 2.340 339 A HA 0.361 4.684 4.320 0.005 0.000 0.268 339 A C 1.639 179.303 177.584 0.135 0.000 1.100 339 A CA 0.144 52.319 52.037 0.231 0.000 0.803 339 A CB 0.385 19.527 19.000 0.236 0.000 1.043 339 A HN 0.163 nan 8.150 nan 0.000 0.488 340 S N 2.516 118.303 115.700 0.145 0.000 2.406 340 S HA -0.122 4.351 4.470 0.005 0.000 0.228 340 S C 1.763 176.404 174.600 0.068 0.000 1.020 340 S CA 0.953 59.212 58.200 0.097 0.000 0.965 340 S CB -0.469 62.788 63.200 0.093 0.000 0.798 340 S HN 0.708 nan 8.310 nan 0.000 0.488 341 L N 1.930 123.193 121.223 0.066 0.000 2.089 341 L HA -0.144 4.199 4.340 0.005 0.000 0.213 341 L C 0.819 177.709 176.870 0.034 0.000 1.079 341 L CA 1.906 56.773 54.840 0.045 0.000 0.758 341 L CB -0.875 41.211 42.059 0.044 0.000 0.891 341 L HN 0.403 nan 8.230 nan 0.000 0.433 342 N N -0.167 118.554 118.700 0.035 0.000 2.268 342 N HA -0.039 4.704 4.740 0.005 0.000 0.204 342 N C 1.527 177.051 175.510 0.023 0.000 1.124 342 N CA 0.011 53.072 53.050 0.018 0.000 0.838 342 N CB 0.288 38.777 38.487 0.004 0.000 0.994 342 N HN 0.228 nan 8.380 nan 0.000 0.489 343 L N 1.918 123.162 121.223 0.035 0.000 1.991 343 L HA -0.249 4.094 4.340 0.005 0.000 0.221 343 L C 2.216 179.109 176.870 0.039 0.000 1.079 343 L CA 2.016 56.881 54.840 0.042 0.000 0.778 343 L CB -0.568 41.521 42.059 0.049 0.000 0.893 343 L HN 0.225 nan 8.230 nan 0.000 0.437 344 E N -1.389 118.831 120.200 0.034 0.000 2.110 344 E HA -0.225 4.128 4.350 0.005 0.000 0.193 344 E C 1.914 178.533 176.600 0.032 0.000 0.988 344 E CA 1.160 57.582 56.400 0.036 0.000 0.804 344 E CB -0.041 29.677 29.700 0.031 0.000 0.745 344 E HN 0.563 nan 8.360 nan 0.000 0.458 345 E N -0.051 120.160 120.200 0.019 0.000 2.158 345 E HA -0.068 4.286 4.350 0.005 0.000 0.191 345 E C 2.105 178.709 176.600 0.006 0.000 0.982 345 E CA 1.000 57.404 56.400 0.007 0.000 0.823 345 E CB -0.241 29.451 29.700 -0.013 0.000 0.766 345 E HN 0.244 nan 8.360 nan 0.000 0.468 346 T N 2.038 116.596 114.554 0.005 0.000 2.684 346 T HA -0.107 4.247 4.350 0.005 0.000 0.267 346 T C 2.082 176.783 174.700 0.001 0.000 1.036 346 T CA 0.854 62.952 62.100 -0.002 0.000 1.148 346 T CB -0.229 68.640 68.868 0.001 0.000 0.863 346 T HN 0.101 nan 8.240 nan 0.000 0.436 347 L N 0.749 121.991 121.223 0.032 0.000 2.042 347 L HA -0.137 4.206 4.340 0.005 0.000 0.210 347 L C 2.881 179.780 176.870 0.049 0.000 1.076 347 L CA 1.337 56.209 54.840 0.054 0.000 0.749 347 L CB -0.650 41.467 42.059 0.096 0.000 0.893 347 L HN 0.310 nan 8.230 nan 0.000 0.432 348 S N -0.804 114.934 115.700 0.063 0.000 2.356 348 S HA -0.194 4.279 4.470 0.005 0.000 0.223 348 S C 2.001 176.673 174.600 0.121 0.000 1.032 348 S CA 2.019 60.274 58.200 0.093 0.000 1.005 348 S CB -0.229 63.016 63.200 0.075 0.000 0.867 348 S HN 0.409 nan 8.310 nan 0.000 0.449 349 T N 2.797 117.407 114.554 0.094 0.000 2.699 349 T HA -0.052 4.301 4.350 0.005 0.000 0.268 349 T C 1.725 176.479 174.700 0.090 0.000 1.036 349 T CA 1.696 63.884 62.100 0.147 0.000 1.147 349 T CB -0.434 68.486 68.868 0.087 0.000 0.862 349 T HN 0.327 nan 8.240 nan 0.000 0.446 350 L N 0.534 121.734 121.223 -0.038 0.000 2.072 350 L HA -0.036 4.307 4.340 0.005 0.000 0.205 350 L C 2.901 179.728 176.870 -0.071 0.000 1.079 350 L CA 0.991 55.735 54.840 -0.160 0.000 0.752 350 L CB -0.464 41.243 42.059 -0.587 0.000 0.906 350 L HN 0.176 nan 8.230 nan 0.000 0.436 351 E N -0.303 119.882 120.200 -0.024 0.000 2.058 351 E HA -0.277 4.076 4.350 0.005 0.000 0.194 351 E C 1.992 178.699 176.600 0.179 0.000 0.997 351 E CA 1.579 58.063 56.400 0.141 0.000 0.801 351 E CB -0.460 29.331 29.700 0.152 0.000 0.746 351 E HN 0.463 nan 8.360 nan 0.000 0.450 352 Y N 1.476 121.783 120.300 0.012 0.000 2.089 352 Y HA -0.225 4.329 4.550 0.006 0.000 0.282 352 Y C 2.448 178.282 175.900 -0.110 0.000 1.139 352 Y CA 1.810 59.861 58.100 -0.082 0.000 1.123 352 Y CB -0.572 37.778 38.460 -0.184 0.000 0.980 352 Y HN 0.024 nan 8.280 nan 0.000 0.493 353 A N -0.637 122.314 122.820 0.218 0.000 1.892 353 A HA -0.341 3.982 4.320 0.005 0.000 0.218 353 A C 2.063 179.822 177.584 0.292 0.000 1.188 353 A CA 2.278 54.426 52.037 0.185 0.000 0.631 353 A CB -1.481 17.605 19.000 0.143 0.000 0.822 353 A HN 0.755 nan 8.150 nan 0.000 0.447 354 H N -0.533 118.714 119.070 0.294 0.000 2.387 354 H HA -0.067 4.493 4.556 0.005 0.000 0.299 354 H C 2.308 177.638 175.328 0.005 0.000 1.099 354 H CA 1.973 58.094 56.048 0.121 0.000 1.315 354 H CB -0.028 29.766 29.762 0.054 0.000 1.380 354 H HN 0.464 nan 8.280 nan 0.000 0.513 355 R N -0.239 120.295 120.500 0.056 0.000 2.091 355 R HA -0.127 4.216 4.340 0.005 0.000 0.238 355 R C 2.538 178.755 176.300 -0.137 0.000 1.136 355 R CA 1.037 57.097 56.100 -0.067 0.000 0.959 355 R CB -0.425 29.784 30.300 -0.152 0.000 0.856 355 R HN 0.380 nan 8.270 nan 0.000 0.437 356 A N 1.692 124.419 122.820 -0.156 0.000 2.032 356 A HA -0.227 4.096 4.320 0.005 0.000 0.221 356 A C 1.843 179.366 177.584 -0.101 0.000 1.165 356 A CA 1.557 53.502 52.037 -0.153 0.000 0.645 356 A CB -0.343 18.574 19.000 -0.138 0.000 0.807 356 A HN 0.271 nan 8.150 nan 0.000 0.453 357 K N -0.212 120.123 120.400 -0.108 0.000 2.211 357 K HA -0.169 4.154 4.320 0.005 0.000 0.204 357 K C 1.102 177.644 176.600 -0.097 0.000 1.047 357 K CA 1.645 57.868 56.287 -0.108 0.000 0.935 357 K CB -0.317 32.057 32.500 -0.210 0.000 0.728 357 K HN 0.677 nan 8.250 nan 0.000 0.452 358 N N 0.343 118.980 118.700 -0.105 0.000 2.461 358 N HA 0.064 4.807 4.740 0.005 0.000 0.188 358 N C -0.238 175.234 175.510 -0.063 0.000 1.134 358 N CA 0.104 53.104 53.050 -0.082 0.000 0.878 358 N CB 0.200 38.639 38.487 -0.081 0.000 0.972 358 N HN 0.083 nan 8.380 nan 0.000 0.456 359 I N 1.547 122.081 120.570 -0.060 0.000 2.371 359 I HA 0.090 4.263 4.170 0.005 0.000 0.290 359 I C -0.332 175.770 176.117 -0.024 0.000 1.028 359 I CA -0.522 60.751 61.300 -0.045 0.000 1.345 359 I CB 1.052 39.023 38.000 -0.049 0.000 1.407 359 I HN 0.047 nan 8.210 nan 0.000 0.501 360 L N 8.143 129.356 121.223 -0.016 0.000 2.264 360 L HA 0.433 4.776 4.340 0.005 0.000 0.289 360 L C -0.344 176.529 176.870 0.004 0.000 1.044 360 L CA 0.137 54.971 54.840 -0.009 0.000 0.807 360 L CB 0.652 42.703 42.059 -0.012 0.000 1.192 360 L HN 0.711 nan 8.230 nan 0.000 0.425 361 N N 3.949 122.652 118.700 0.004 0.000 2.483 361 N HA 0.578 5.321 4.740 0.005 0.000 0.285 361 N C -0.991 174.515 175.510 -0.006 0.000 1.210 361 N CA -0.723 52.333 53.050 0.010 0.000 0.931 361 N CB 2.283 40.780 38.487 0.016 0.000 1.220 361 N HN 0.530 nan 8.380 nan 0.000 0.542 362 K N 0.000 120.395 120.400 -0.009 0.000 2.780 362 K HA 0.000 4.323 4.320 0.005 0.000 0.191 362 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 362 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543