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 3ak3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVSFKRYELP PLPYNYNALE PYIIEEIMKL HHQKHHNTYV KGANAALEKI DATA SEQUENCE EKHLKGEIQI DVRAVMRDFS FNYAGHIMHT IFWPNMAPPG KGGGTPGGRV DATA SEQUENCE ADLIEKQFGG FEKFKALFSA AAKTVEGVGW GVLAFDPLTE ELRILQVEKH DATA SEQUENCE NVLMTAGLVP ILVIDVWEHA YYLQYKNDRG SYVENWWNVV NWDDVEKRLE DATA SEQUENCE QALNNAKPLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 V N 1.131 121.053 119.914 0.014 0.000 2.409 2 V HA 0.347 4.479 4.120 0.020 0.000 0.291 2 V C 0.281 176.382 176.094 0.013 0.000 1.020 2 V CA -0.621 61.681 62.300 0.003 0.000 0.848 2 V CB 1.733 33.555 31.823 -0.001 0.000 0.990 2 V HN 0.932 nan 8.190 nan 0.000 0.430 3 S N 5.236 120.925 115.700 -0.018 0.000 2.546 3 S HA 0.201 4.682 4.470 0.020 0.000 0.290 3 S C 0.159 174.700 174.600 -0.098 0.000 1.290 3 S CA -0.523 57.651 58.200 -0.044 0.000 1.069 3 S CB -0.277 62.840 63.200 -0.138 0.000 0.846 3 S HN 0.582 nan 8.310 nan 0.000 0.495 4 F N 3.453 123.386 119.950 -0.028 0.000 2.646 4 F HA 0.221 4.760 4.527 0.020 0.000 0.363 4 F C 0.471 176.229 175.800 -0.071 0.000 1.143 4 F CA -0.534 57.437 58.000 -0.049 0.000 1.356 4 F CB 0.273 39.244 39.000 -0.049 0.000 1.055 4 F HN 0.497 nan 8.300 nan 0.000 0.606 5 K N 3.125 123.507 120.400 -0.029 0.000 2.383 5 K HA 0.186 4.518 4.320 0.020 0.000 0.286 5 K C -0.128 176.386 176.600 -0.144 0.000 1.051 5 K CA -0.555 55.655 56.287 -0.130 0.000 0.974 5 K CB 0.391 32.853 32.500 -0.063 0.000 0.968 5 K HN 0.663 nan 8.250 nan 0.000 0.475 6 R N 2.748 123.113 120.500 -0.224 0.000 2.643 6 R HA 0.061 4.413 4.340 0.020 0.000 0.270 6 R C -0.712 175.515 176.300 -0.123 0.000 1.061 6 R CA 0.276 56.316 56.100 -0.099 0.000 1.107 6 R CB 0.115 30.363 30.300 -0.087 0.000 0.999 6 R HN 0.430 nan 8.270 nan 0.000 0.460 7 Y N 0.871 121.283 120.300 0.186 0.000 2.326 7 Y HA 0.199 4.762 4.550 0.021 0.000 0.333 7 Y C 0.663 176.546 175.900 -0.029 0.000 1.240 7 Y CA 0.260 58.401 58.100 0.068 0.000 1.365 7 Y CB 0.835 39.252 38.460 -0.071 0.000 1.289 7 Y HN 0.397 nan 8.280 nan 0.000 0.548 8 E N 1.768 122.042 120.200 0.122 0.000 2.317 8 E HA 0.295 4.657 4.350 0.020 0.000 0.270 8 E C -1.688 174.925 176.600 0.021 0.000 0.885 8 E CA -1.323 55.103 56.400 0.044 0.000 0.760 8 E CB 2.690 32.428 29.700 0.062 0.000 1.227 8 E HN 0.374 nan 8.360 nan 0.000 0.434 9 L N 4.439 125.622 121.223 -0.066 0.000 2.433 9 L HA 0.218 4.570 4.340 0.020 0.000 0.275 9 L C -2.191 174.663 176.870 -0.028 0.000 1.128 9 L CA -1.026 53.721 54.840 -0.156 0.000 0.875 9 L CB 0.044 41.945 42.059 -0.262 0.000 1.171 9 L HN 0.320 nan 8.230 nan 0.000 0.463 10 P HA 0.303 nan 4.420 nan 0.000 0.275 10 P C -2.787 174.596 177.300 0.139 0.000 1.228 10 P CA -1.358 61.814 63.100 0.120 0.000 0.786 10 P CB 0.076 31.898 31.700 0.203 0.000 0.927 11 P HA 0.175 nan 4.420 nan 0.000 0.274 11 P C 0.057 177.184 177.300 -0.288 0.000 1.237 11 P CA -0.216 62.843 63.100 -0.068 0.000 0.793 11 P CB 0.787 32.426 31.700 -0.102 0.000 0.977 12 L N 2.962 123.767 121.223 -0.695 0.000 2.461 12 L HA 0.081 4.433 4.340 0.020 0.000 0.272 12 L C -1.046 175.401 176.870 -0.705 0.000 1.197 12 L CA -1.356 52.939 54.840 -0.909 0.000 0.836 12 L CB -0.078 41.259 42.059 -1.203 0.000 1.105 12 L HN 0.311 nan 8.230 nan 0.000 0.477 13 P HA 0.029 nan 4.420 nan 0.000 0.245 13 P C -1.303 175.761 177.300 -0.393 0.000 1.212 13 P CA 0.642 63.442 63.100 -0.500 0.000 0.774 13 P CB 0.045 31.559 31.700 -0.310 0.000 0.999 14 Y N -3.788 116.403 120.300 -0.183 0.000 2.689 14 Y HA 0.409 4.972 4.550 0.022 0.000 0.333 14 Y C -0.262 175.486 175.900 -0.253 0.000 1.208 14 Y CA -2.110 55.893 58.100 -0.161 0.000 1.055 14 Y CB -0.108 38.292 38.460 -0.100 0.000 1.304 14 Y HN -0.343 nan 8.280 nan 0.000 0.455 15 N N 0.030 118.754 118.700 0.040 0.000 2.340 15 N HA 0.015 4.767 4.740 0.020 0.000 0.236 15 N C -0.100 175.403 175.510 -0.011 0.000 1.296 15 N CA -0.281 52.723 53.050 -0.077 0.000 0.896 15 N CB 0.496 38.982 38.487 -0.002 0.000 1.127 15 N HN 0.628 nan 8.380 nan 0.000 0.442 16 Y N 0.550 120.883 120.300 0.054 0.000 2.256 16 Y HA -0.160 4.401 4.550 0.018 0.000 0.288 16 Y C 1.999 177.950 175.900 0.084 0.000 1.155 16 Y CA 0.994 59.131 58.100 0.063 0.000 1.203 16 Y CB -0.320 38.162 38.460 0.036 0.000 0.980 16 Y HN 0.615 nan 8.280 nan 0.000 0.530 17 N N -0.129 118.692 118.700 0.200 0.000 2.322 17 N HA 0.105 4.857 4.740 0.020 0.000 0.194 17 N C 1.233 176.790 175.510 0.079 0.000 1.126 17 N CA 0.744 53.873 53.050 0.131 0.000 0.845 17 N CB -0.411 38.136 38.487 0.099 0.000 0.976 17 N HN 0.174 nan 8.380 nan 0.000 0.475 18 A N 0.312 123.167 122.820 0.058 0.000 2.119 18 A HA 0.176 4.508 4.320 0.020 0.000 0.216 18 A C 1.753 179.289 177.584 -0.081 0.000 1.152 18 A CA 0.379 52.406 52.037 -0.017 0.000 0.708 18 A CB -0.332 18.654 19.000 -0.023 0.000 0.805 18 A HN 0.323 nan 8.150 nan 0.000 0.460 19 L N -0.084 121.107 121.223 -0.054 0.000 2.700 19 L HA 0.167 4.519 4.340 0.020 0.000 0.234 19 L C 0.035 176.984 176.870 0.131 0.000 1.156 19 L CA -0.280 54.561 54.840 0.002 0.000 0.946 19 L CB -0.184 41.869 42.059 -0.010 0.000 1.216 19 L HN 0.327 nan 8.230 nan 0.000 0.493 20 E N 2.270 122.516 120.200 0.077 0.000 2.398 20 E HA 0.033 4.395 4.350 0.020 0.000 0.263 20 E C -1.362 175.199 176.600 -0.065 0.000 1.046 20 E CA -1.275 55.142 56.400 0.028 0.000 0.908 20 E CB 0.815 30.527 29.700 0.020 0.000 0.963 20 E HN 0.010 nan 8.360 nan 0.000 0.431 21 P HA -0.055 nan 4.420 nan 0.000 0.249 21 P C 0.330 177.515 177.300 -0.191 0.000 1.229 21 P CA 0.762 63.712 63.100 -0.250 0.000 0.788 21 P CB 0.131 31.635 31.700 -0.327 0.000 1.072 22 Y N 0.733 121.127 120.300 0.157 0.000 2.200 22 Y HA 0.064 4.623 4.550 0.014 0.000 0.290 22 Y C 1.573 177.707 175.900 0.390 0.000 1.137 22 Y CA 0.576 58.834 58.100 0.262 0.000 1.163 22 Y CB -0.171 38.403 38.460 0.188 0.000 0.988 22 Y HN -0.168 nan 8.280 nan 0.000 0.518 23 I N 1.358 122.189 120.570 0.434 0.000 2.468 23 I HA 0.231 4.413 4.170 0.020 0.000 0.285 23 I C -0.562 175.723 176.117 0.281 0.000 1.039 23 I CA -1.152 60.410 61.300 0.438 0.000 1.074 23 I CB 1.723 40.029 38.000 0.509 0.000 1.228 23 I HN -0.034 nan 8.210 nan 0.000 0.436 24 I N 1.765 122.468 120.570 0.222 0.000 2.779 24 I HA 0.183 4.365 4.170 0.020 0.000 0.285 24 I C 1.280 177.497 176.117 0.167 0.000 1.134 24 I CA -0.104 61.281 61.300 0.142 0.000 1.398 24 I CB 0.799 38.848 38.000 0.081 0.000 1.404 24 I HN 0.784 nan 8.210 nan 0.000 0.587 25 E N 2.743 123.023 120.200 0.133 0.000 2.114 25 E HA -0.313 4.048 4.350 0.020 0.000 0.199 25 E C 1.829 178.495 176.600 0.110 0.000 1.008 25 E CA 2.163 58.649 56.400 0.144 0.000 0.810 25 E CB 0.012 29.778 29.700 0.110 0.000 0.739 25 E HN 0.890 nan 8.360 nan 0.000 0.456 26 E N 0.100 120.348 120.200 0.080 0.000 2.110 26 E HA -0.201 4.161 4.350 0.020 0.000 0.193 26 E C 2.174 178.831 176.600 0.095 0.000 0.988 26 E CA 1.170 57.601 56.400 0.053 0.000 0.804 26 E CB -0.083 29.644 29.700 0.044 0.000 0.745 26 E HN 0.374 nan 8.360 nan 0.000 0.458 27 I N 0.512 121.176 120.570 0.156 0.000 2.142 27 I HA -0.308 3.874 4.170 0.020 0.000 0.240 27 I C 2.495 178.811 176.117 0.331 0.000 1.078 27 I CA 0.840 62.276 61.300 0.227 0.000 1.343 27 I CB -0.239 37.916 38.000 0.257 0.000 1.046 27 I HN 0.243 nan 8.210 nan 0.000 0.405 28 M N 0.310 120.119 119.600 0.348 0.000 2.108 28 M HA -0.206 4.286 4.480 0.020 0.000 0.261 28 M C 2.209 178.680 176.300 0.286 0.000 1.066 28 M CA 1.707 57.258 55.300 0.418 0.000 1.107 28 M CB -1.207 31.652 32.600 0.432 0.000 1.356 28 M HN 0.170 nan 8.290 nan 0.000 0.406 29 K N -0.007 120.383 120.400 -0.015 0.000 1.985 29 K HA -0.113 4.219 4.320 0.020 0.000 0.210 29 K C 2.104 178.642 176.600 -0.103 0.000 1.047 29 K CA 1.089 57.100 56.287 -0.459 0.000 0.932 29 K CB -0.658 31.559 32.500 -0.471 0.000 0.716 29 K HN 0.194 nan 8.250 nan 0.000 0.439 30 L N 0.813 122.060 121.223 0.039 0.000 2.042 30 L HA -0.182 4.170 4.340 0.020 0.000 0.210 30 L C 2.365 179.418 176.870 0.306 0.000 1.076 30 L CA 1.719 56.627 54.840 0.113 0.000 0.749 30 L CB -1.111 41.031 42.059 0.138 0.000 0.893 30 L HN 0.370 nan 8.230 nan 0.000 0.432 31 H N -2.327 116.934 119.070 0.318 0.000 2.353 31 H HA -0.188 4.379 4.556 0.019 0.000 0.300 31 H C 2.346 177.975 175.328 0.501 0.000 1.090 31 H CA 1.555 57.884 56.048 0.468 0.000 1.327 31 H CB 0.302 30.458 29.762 0.656 0.000 1.383 31 H HN 0.420 nan 8.280 nan 0.000 0.508 32 H N 0.199 119.456 119.070 0.311 0.000 2.329 32 H HA -0.043 4.525 4.556 0.019 0.000 0.306 32 H C 1.992 177.385 175.328 0.108 0.000 1.062 32 H CA 1.145 57.266 56.048 0.123 0.000 1.364 32 H CB 0.396 30.080 29.762 -0.130 0.000 1.409 32 H HN 0.484 nan 8.280 nan 0.000 0.519 33 Q N -0.065 119.748 119.800 0.023 0.000 2.172 33 Q HA -0.068 4.284 4.340 0.020 0.000 0.200 33 Q C 2.026 177.951 176.000 -0.125 0.000 0.964 33 Q CA 0.801 56.544 55.803 -0.100 0.000 0.855 33 Q CB 0.439 29.139 28.738 -0.063 0.000 0.918 33 Q HN 0.292 nan 8.270 nan 0.000 0.444 34 K N -0.440 119.896 120.400 -0.105 0.000 2.157 34 K HA 0.074 4.406 4.320 0.020 0.000 0.207 34 K C 1.961 178.375 176.600 -0.309 0.000 1.030 34 K CA 0.773 56.926 56.287 -0.223 0.000 0.965 34 K CB -0.435 31.886 32.500 -0.298 0.000 0.877 34 K HN 0.259 nan 8.250 nan 0.000 0.460 35 H N 0.245 119.203 119.070 -0.188 0.000 2.276 35 H HA -0.082 4.488 4.556 0.023 0.000 0.301 35 H C 2.227 177.188 175.328 -0.612 0.000 1.073 35 H CA 1.663 57.463 56.048 -0.413 0.000 1.311 35 H CB -0.276 29.260 29.762 -0.377 0.000 1.379 35 H HN 0.430 nan 8.280 nan 0.000 0.494 36 H N 0.491 119.425 119.070 -0.226 0.000 2.387 36 H HA -0.128 4.441 4.556 0.021 0.000 0.299 36 H C 2.230 177.441 175.328 -0.194 0.000 1.090 36 H CA 0.876 56.830 56.048 -0.158 0.000 1.332 36 H CB 0.317 30.207 29.762 0.214 0.000 1.386 36 H HN 0.155 nan 8.280 nan 0.000 0.516 37 N N -0.521 118.107 118.700 -0.120 0.000 2.223 37 N HA -0.121 4.631 4.740 0.020 0.000 0.185 37 N C 1.699 177.123 175.510 -0.144 0.000 1.016 37 N CA 1.714 54.667 53.050 -0.161 0.000 0.863 37 N CB -0.141 38.239 38.487 -0.179 0.000 0.983 37 N HN 0.250 nan 8.380 nan 0.000 0.429 38 T N -0.391 114.016 114.554 -0.245 0.000 2.720 38 T HA -0.134 4.228 4.350 0.020 0.000 0.268 38 T C 1.167 175.803 174.700 -0.107 0.000 1.037 38 T CA 1.281 63.250 62.100 -0.217 0.000 1.144 38 T CB -0.406 68.274 68.868 -0.313 0.000 0.864 38 T HN 0.284 nan 8.240 nan 0.000 0.444 39 Y N 1.016 121.325 120.300 0.014 0.000 2.200 39 Y HA -0.028 4.534 4.550 0.019 0.000 0.290 39 Y C 2.592 178.465 175.900 -0.044 0.000 1.137 39 Y CA -0.397 57.691 58.100 -0.021 0.000 1.163 39 Y CB -1.387 37.007 38.460 -0.109 0.000 0.988 39 Y HN 0.012 nan 8.280 nan 0.000 0.518 40 V N 0.483 120.441 119.914 0.075 0.000 2.287 40 V HA -0.322 3.810 4.120 0.020 0.000 0.248 40 V C 2.203 178.322 176.094 0.041 0.000 1.053 40 V CA 2.119 64.371 62.300 -0.080 0.000 1.027 40 V CB -0.624 31.109 31.823 -0.150 0.000 0.646 40 V HN 0.364 nan 8.190 nan 0.000 0.447 41 K N 0.188 120.612 120.400 0.040 0.000 2.057 41 K HA -0.099 4.232 4.320 0.020 0.000 0.207 41 K C 2.253 178.923 176.600 0.116 0.000 1.049 41 K CA 1.478 57.806 56.287 0.069 0.000 0.931 41 K CB -0.640 31.877 32.500 0.028 0.000 0.714 41 K HN 0.558 nan 8.250 nan 0.000 0.440 42 G N 0.998 109.875 108.800 0.129 0.000 2.408 42 G HA2 -0.211 3.761 3.960 0.020 0.000 0.217 42 G HA3 -0.211 3.761 3.960 0.020 0.000 0.217 42 G C 1.614 176.630 174.900 0.193 0.000 1.150 42 G CA 0.823 46.025 45.100 0.170 0.000 0.776 42 G HN 0.339 nan 8.290 nan 0.000 0.542 43 A N 1.329 124.256 122.820 0.178 0.000 1.898 43 A HA -0.057 4.275 4.320 0.020 0.000 0.216 43 A C 2.284 180.089 177.584 0.368 0.000 1.181 43 A CA 1.779 53.949 52.037 0.222 0.000 0.620 43 A CB -0.422 18.581 19.000 0.004 0.000 0.819 43 A HN 0.321 nan 8.150 nan 0.000 0.442 44 N N 0.654 119.578 118.700 0.373 0.000 2.120 44 N HA -0.118 4.633 4.740 0.020 0.000 0.188 44 N C 1.881 177.540 175.510 0.247 0.000 1.024 44 N CA 1.610 54.893 53.050 0.389 0.000 0.852 44 N CB -0.622 38.101 38.487 0.393 0.000 1.003 44 N HN 0.463 nan 8.380 nan 0.000 0.424 45 A N 0.958 123.898 122.820 0.200 0.000 1.933 45 A HA 0.008 4.340 4.320 0.020 0.000 0.218 45 A C 2.365 180.017 177.584 0.112 0.000 1.175 45 A CA 1.928 54.056 52.037 0.151 0.000 0.628 45 A CB -0.790 18.288 19.000 0.129 0.000 0.814 45 A HN 0.323 nan 8.150 nan 0.000 0.444 46 A N -0.310 122.588 122.820 0.130 0.000 1.902 46 A HA -0.026 4.306 4.320 0.020 0.000 0.217 46 A C 2.137 179.706 177.584 -0.024 0.000 1.181 46 A CA 1.493 53.595 52.037 0.108 0.000 0.623 46 A CB -0.548 18.595 19.000 0.237 0.000 0.818 46 A HN 0.474 nan 8.150 nan 0.000 0.443 47 L N -0.617 120.509 121.223 -0.163 0.000 2.156 47 L HA -0.112 4.240 4.340 0.020 0.000 0.208 47 L C 2.501 179.094 176.870 -0.461 0.000 1.095 47 L CA 0.807 55.298 54.840 -0.583 0.000 0.770 47 L CB -0.495 40.765 42.059 -1.332 0.000 0.914 47 L HN 0.376 nan 8.230 nan 0.000 0.439 48 E N 0.738 120.872 120.200 -0.110 0.000 2.110 48 E HA -0.224 4.138 4.350 0.020 0.000 0.193 48 E C 2.091 178.745 176.600 0.090 0.000 0.988 48 E CA 1.201 57.705 56.400 0.173 0.000 0.804 48 E CB -0.053 29.779 29.700 0.220 0.000 0.745 48 E HN 0.503 nan 8.360 nan 0.000 0.458 49 K N 0.448 120.873 120.400 0.042 0.000 2.057 49 K HA -0.024 4.308 4.320 0.020 0.000 0.206 49 K C 2.309 178.933 176.600 0.039 0.000 1.050 49 K CA 0.770 57.084 56.287 0.045 0.000 0.935 49 K CB -0.102 32.419 32.500 0.035 0.000 0.715 49 K HN 0.078 nan 8.250 nan 0.000 0.439 50 I N 1.122 121.679 120.570 -0.022 0.000 2.286 50 I HA -0.269 3.913 4.170 0.020 0.000 0.248 50 I C 2.578 178.728 176.117 0.055 0.000 1.115 50 I CA 1.226 62.510 61.300 -0.027 0.000 1.392 50 I CB -0.187 37.732 38.000 -0.134 0.000 1.065 50 I HN 0.293 nan 8.210 nan 0.000 0.418 51 E N 1.516 121.748 120.200 0.052 0.000 2.051 51 E HA -0.245 4.116 4.350 0.020 0.000 0.192 51 E C 2.153 178.814 176.600 0.102 0.000 0.991 51 E CA 1.272 57.737 56.400 0.108 0.000 0.799 51 E CB 0.112 29.930 29.700 0.198 0.000 0.748 51 E HN 0.374 nan 8.360 nan 0.000 0.449 52 K N -0.608 119.854 120.400 0.103 0.000 2.103 52 K HA -0.229 4.103 4.320 0.020 0.000 0.207 52 K C 2.226 178.877 176.600 0.084 0.000 1.048 52 K CA 1.628 57.965 56.287 0.085 0.000 0.930 52 K CB -0.351 32.198 32.500 0.081 0.000 0.716 52 K HN 0.285 nan 8.250 nan 0.000 0.444 53 H N 0.964 120.043 119.070 0.015 0.000 2.321 53 H HA -0.049 4.519 4.556 0.020 0.000 0.300 53 H C 1.833 177.165 175.328 0.005 0.000 1.087 53 H CA 1.569 57.621 56.048 0.007 0.000 1.319 53 H CB -0.082 29.679 29.762 -0.002 0.000 1.379 53 H HN 0.036 nan 8.280 nan 0.000 0.501 54 L N 0.068 121.330 121.223 0.065 0.000 2.141 54 L HA -0.112 4.240 4.340 0.020 0.000 0.209 54 L C 2.140 178.993 176.870 -0.027 0.000 1.094 54 L CA 1.305 56.151 54.840 0.009 0.000 0.763 54 L CB -0.207 41.888 42.059 0.060 0.000 0.908 54 L HN 0.250 nan 8.230 nan 0.000 0.437 55 K N -0.069 120.328 120.400 -0.006 0.000 2.525 55 K HA 0.074 4.406 4.320 0.020 0.000 0.192 55 K C 1.266 177.844 176.600 -0.035 0.000 1.029 55 K CA 0.578 56.859 56.287 -0.009 0.000 1.029 55 K CB 0.094 32.603 32.500 0.015 0.000 0.814 55 K HN 0.396 nan 8.250 nan 0.000 0.503 56 G N 1.616 110.369 108.800 -0.079 0.000 2.148 56 G HA2 -0.319 3.653 3.960 0.020 0.000 0.254 56 G HA3 -0.319 3.653 3.960 0.020 0.000 0.254 56 G C 0.552 175.418 174.900 -0.056 0.000 0.981 56 G CA 0.687 45.727 45.100 -0.100 0.000 0.670 56 G HN 0.458 nan 8.290 nan 0.000 0.528 57 E N -0.497 119.688 120.200 -0.026 0.000 2.112 57 E HA 0.230 4.592 4.350 0.020 0.000 0.190 57 E C 1.573 178.177 176.600 0.008 0.000 0.979 57 E CA 1.149 57.547 56.400 -0.002 0.000 0.814 57 E CB 0.160 29.869 29.700 0.014 0.000 0.762 57 E HN 0.899 nan 8.360 nan 0.000 0.460 58 I N -2.414 118.167 120.570 0.019 0.000 3.042 58 I HA 0.345 4.527 4.170 0.020 0.000 0.310 58 I C -0.955 175.206 176.117 0.074 0.000 1.117 58 I CA -1.266 60.061 61.300 0.045 0.000 1.003 58 I CB 1.998 40.036 38.000 0.063 0.000 1.228 58 I HN -0.245 nan 8.210 nan 0.000 0.443 59 Q N 5.103 124.962 119.800 0.099 0.000 2.293 59 Q HA 0.458 4.810 4.340 0.020 0.000 0.261 59 Q C -1.311 174.796 176.000 0.178 0.000 0.960 59 Q CA -0.822 55.093 55.803 0.187 0.000 0.882 59 Q CB 2.096 30.897 28.738 0.106 0.000 1.275 59 Q HN 0.757 nan 8.270 nan 0.000 0.445 60 I N 1.028 121.727 120.570 0.215 0.000 2.822 60 I HA 0.451 4.633 4.170 0.020 0.000 0.312 60 I C -0.547 175.556 176.117 -0.023 0.000 1.011 60 I CA -0.827 60.493 61.300 0.034 0.000 1.105 60 I CB 1.483 39.462 38.000 -0.036 0.000 1.291 60 I HN 0.688 nan 8.210 nan 0.000 0.474 61 D N 3.766 124.155 120.400 -0.019 0.000 2.359 61 D HA 0.151 4.803 4.640 0.020 0.000 0.250 61 D C 1.079 177.344 176.300 -0.057 0.000 1.264 61 D CA -0.104 53.881 54.000 -0.025 0.000 0.911 61 D CB 0.873 41.671 40.800 -0.003 0.000 1.056 61 D HN 0.388 nan 8.370 nan 0.000 0.499 62 V N 5.329 125.188 119.914 -0.093 0.000 2.287 62 V HA -0.242 3.890 4.120 0.020 0.000 0.248 62 V C 2.642 178.704 176.094 -0.054 0.000 1.053 62 V CA 2.040 64.266 62.300 -0.122 0.000 1.027 62 V CB -0.555 31.184 31.823 -0.139 0.000 0.646 62 V HN 0.601 nan 8.190 nan 0.000 0.447 63 R N 0.278 120.762 120.500 -0.026 0.000 2.083 63 R HA -0.206 4.146 4.340 0.020 0.000 0.237 63 R C 2.273 178.582 176.300 0.016 0.000 1.137 63 R CA 1.935 58.035 56.100 0.000 0.000 0.951 63 R CB -0.501 29.802 30.300 0.004 0.000 0.851 63 R HN 0.480 nan 8.270 nan 0.000 0.434 64 A N 0.139 122.966 122.820 0.010 0.000 1.877 64 A HA -0.090 4.242 4.320 0.020 0.000 0.216 64 A C 2.283 179.892 177.584 0.042 0.000 1.186 64 A CA 1.626 53.677 52.037 0.024 0.000 0.620 64 A CB -0.525 18.485 19.000 0.017 0.000 0.822 64 A HN 0.245 nan 8.150 nan 0.000 0.443 65 V N -0.145 119.784 119.914 0.026 0.000 2.427 65 V HA -0.272 3.860 4.120 0.020 0.000 0.248 65 V C 2.591 178.740 176.094 0.091 0.000 1.051 65 V CA 2.128 64.454 62.300 0.044 0.000 1.048 65 V CB -0.701 31.118 31.823 -0.005 0.000 0.666 65 V HN 0.562 nan 8.190 nan 0.000 0.456 66 M N -0.901 118.740 119.600 0.069 0.000 2.254 66 M HA -0.111 4.381 4.480 0.020 0.000 0.265 66 M C 2.388 178.800 176.300 0.187 0.000 1.066 66 M CA 1.560 56.938 55.300 0.131 0.000 1.123 66 M CB -0.378 32.260 32.600 0.063 0.000 1.388 66 M HN 0.183 nan 8.290 nan 0.000 0.425 67 R N 0.440 121.019 120.500 0.130 0.000 2.081 67 R HA -0.133 4.218 4.340 0.020 0.000 0.235 67 R C 1.700 178.110 176.300 0.184 0.000 1.131 67 R CA 1.411 57.594 56.100 0.137 0.000 0.960 67 R CB -0.355 29.998 30.300 0.088 0.000 0.856 67 R HN 0.328 nan 8.270 nan 0.000 0.436 68 D N 0.223 120.728 120.400 0.176 0.000 2.097 68 D HA -0.196 4.456 4.640 0.020 0.000 0.195 68 D C 1.549 178.006 176.300 0.261 0.000 0.989 68 D CA 1.081 55.209 54.000 0.213 0.000 0.827 68 D CB -0.361 40.541 40.800 0.169 0.000 0.966 68 D HN 0.116 nan 8.370 nan 0.000 0.456 69 F N 1.331 121.352 119.950 0.119 0.000 2.065 69 F HA -0.287 4.253 4.527 0.021 0.000 0.298 69 F C 2.596 178.484 175.800 0.146 0.000 1.112 69 F CA 2.025 60.090 58.000 0.107 0.000 1.212 69 F CB -0.303 38.720 39.000 0.039 0.000 0.975 69 F HN -0.101 nan 8.300 nan 0.000 0.476 70 S N -0.022 115.709 115.700 0.052 0.000 2.353 70 S HA -0.308 4.174 4.470 0.020 0.000 0.222 70 S C 2.055 176.660 174.600 0.007 0.000 1.035 70 S CA 1.717 59.900 58.200 -0.028 0.000 1.025 70 S CB -1.082 62.196 63.200 0.130 0.000 0.902 70 S HN 0.525 nan 8.310 nan 0.000 0.440 71 F N 2.772 122.730 119.950 0.014 0.000 2.102 71 F HA -0.029 4.509 4.527 0.019 0.000 0.298 71 F C 2.235 178.047 175.800 0.021 0.000 1.105 71 F CA 1.972 60.020 58.000 0.079 0.000 1.239 71 F CB -0.543 38.546 39.000 0.147 0.000 0.991 71 F HN 0.278 nan 8.300 nan 0.000 0.474 72 N N -0.900 117.812 118.700 0.019 0.000 2.250 72 N HA -0.195 4.556 4.740 0.020 0.000 0.181 72 N C 1.841 177.170 175.510 -0.301 0.000 1.017 72 N CA 1.224 54.222 53.050 -0.087 0.000 0.866 72 N CB -0.722 37.865 38.487 0.168 0.000 0.985 72 N HN 0.439 nan 8.380 nan 0.000 0.429 73 Y N 2.110 122.088 120.300 -0.537 0.000 2.145 73 Y HA -0.158 4.405 4.550 0.020 0.000 0.286 73 Y C 2.404 177.981 175.900 -0.538 0.000 1.145 73 Y CA 1.772 59.467 58.100 -0.675 0.000 1.148 73 Y CB -0.364 37.410 38.460 -1.144 0.000 0.981 73 Y HN 0.039 nan 8.280 nan 0.000 0.507 74 A N 0.270 122.844 122.820 -0.410 0.000 1.883 74 A HA -0.133 4.199 4.320 0.020 0.000 0.217 74 A C 2.480 179.574 177.584 -0.816 0.000 1.186 74 A CA 1.839 53.597 52.037 -0.465 0.000 0.624 74 A CB -1.776 17.084 19.000 -0.233 0.000 0.822 74 A HN 0.615 nan 8.150 nan 0.000 0.444 75 G N -1.208 106.899 108.800 -1.155 0.000 2.440 75 G HA2 -0.320 3.652 3.960 0.020 0.000 0.218 75 G HA3 -0.320 3.652 3.960 0.020 0.000 0.218 75 G C 1.524 175.778 174.900 -1.076 0.000 1.154 75 G CA 1.574 45.487 45.100 -1.979 0.000 0.767 75 G HN 0.747 nan 8.290 nan 0.000 0.552 76 H N 0.496 119.105 119.070 -0.769 0.000 2.293 76 H HA 0.062 4.630 4.556 0.020 0.000 0.300 76 H C 2.335 177.392 175.328 -0.451 0.000 1.082 76 H CA 1.635 57.449 56.048 -0.390 0.000 1.308 76 H CB -0.426 29.134 29.762 -0.337 0.000 1.375 76 H HN 0.274 nan 8.280 nan 0.000 0.495 77 I N -0.522 119.518 120.570 -0.884 0.000 2.315 77 I HA -0.248 3.934 4.170 0.020 0.000 0.248 77 I C 1.620 177.342 176.117 -0.658 0.000 1.117 77 I CA 1.020 61.839 61.300 -0.800 0.000 1.404 77 I CB -0.039 37.502 38.000 -0.764 0.000 1.071 77 I HN 0.298 nan 8.210 nan 0.000 0.419 78 M N -0.274 118.839 119.600 -0.811 0.000 2.117 78 M HA -0.234 4.258 4.480 0.020 0.000 0.262 78 M C 2.212 177.949 176.300 -0.937 0.000 1.065 78 M CA 1.903 56.553 55.300 -1.083 0.000 1.114 78 M CB -1.781 29.749 32.600 -1.783 0.000 1.361 78 M HN 0.333 nan 8.290 nan 0.000 0.408 79 H N -0.178 118.439 119.070 -0.755 0.000 2.428 79 H HA -0.050 4.519 4.556 0.021 0.000 0.296 79 H C 2.200 177.184 175.328 -0.574 0.000 1.062 79 H CA 2.091 57.703 56.048 -0.728 0.000 1.350 79 H CB -0.409 28.770 29.762 -0.972 0.000 1.403 79 H HN 0.512 nan 8.280 nan 0.000 0.533 80 T N -1.246 113.186 114.554 -0.204 0.000 2.833 80 T HA -0.116 4.246 4.350 0.020 0.000 0.269 80 T C 1.989 176.666 174.700 -0.038 0.000 1.054 80 T CA 1.274 63.389 62.100 0.024 0.000 1.135 80 T CB -0.348 68.458 68.868 -0.103 0.000 0.869 80 T HN 0.305 nan 8.240 nan 0.000 0.466 81 I N -0.445 120.030 120.570 -0.159 0.000 2.333 81 I HA 0.096 4.278 4.170 0.020 0.000 0.246 81 I C 2.236 178.344 176.117 -0.015 0.000 1.106 81 I CA 0.779 62.024 61.300 -0.091 0.000 1.411 81 I CB -0.463 37.450 38.000 -0.146 0.000 1.082 81 I HN 0.117 nan 8.210 nan 0.000 0.420 82 F N 1.439 121.221 119.950 -0.280 0.000 2.095 82 F HA -0.227 4.308 4.527 0.013 0.000 0.298 82 F C 2.049 177.847 175.800 -0.003 0.000 1.104 82 F CA 1.397 59.278 58.000 -0.197 0.000 1.232 82 F CB -0.653 38.105 39.000 -0.404 0.000 0.987 82 F HN 0.028 nan 8.300 nan 0.000 0.475 83 W N 1.486 122.826 121.300 0.067 0.000 2.353 83 W HA -0.134 4.537 4.660 0.019 0.000 0.319 83 W C -0.214 176.304 176.519 -0.002 0.000 1.207 83 W CA 0.895 58.225 57.345 -0.025 0.000 1.291 83 W CB -2.342 27.117 29.460 -0.001 0.000 1.159 83 W HN 0.008 nan 8.180 nan 0.000 0.478 84 P HA -0.125 nan 4.420 nan 0.000 0.230 84 P C 0.345 177.687 177.300 0.069 0.000 1.158 84 P CA 1.432 64.606 63.100 0.122 0.000 0.769 84 P CB -0.329 31.417 31.700 0.077 0.000 0.807 85 N N -1.035 117.686 118.700 0.034 0.000 2.520 85 N HA 0.015 4.767 4.740 0.020 0.000 0.185 85 N C 0.840 176.274 175.510 -0.127 0.000 1.068 85 N CA 0.380 53.410 53.050 -0.034 0.000 0.911 85 N CB -0.133 38.382 38.487 0.047 0.000 0.961 85 N HN 0.235 nan 8.380 nan 0.000 0.446 86 M N -0.182 119.383 119.600 -0.058 0.000 2.724 86 M HA 0.628 5.120 4.480 0.020 0.000 0.310 86 M C -0.978 175.300 176.300 -0.036 0.000 1.217 86 M CA -0.707 54.511 55.300 -0.137 0.000 0.894 86 M CB 2.477 34.990 32.600 -0.144 0.000 1.719 86 M HN -0.189 nan 8.290 nan 0.000 0.479 87 A N 1.074 123.773 122.820 -0.202 0.000 2.604 87 A HA 0.794 5.126 4.320 0.020 0.000 0.295 87 A C -2.975 174.455 177.584 -0.256 0.000 1.067 87 A CA -1.419 50.509 52.037 -0.182 0.000 0.683 87 A CB 1.104 20.071 19.000 -0.054 0.000 1.281 87 A HN 0.427 nan 8.150 nan 0.000 0.407 88 P HA 0.240 nan 4.420 nan 0.000 0.264 88 P C -2.504 174.759 177.300 -0.060 0.000 1.183 88 P CA -0.291 62.727 63.100 -0.138 0.000 0.763 88 P CB -0.386 31.268 31.700 -0.077 0.000 0.807 89 P HA -0.002 nan 4.420 nan 0.000 0.261 89 P C 1.074 178.386 177.300 0.020 0.000 1.173 89 P CA 1.585 64.700 63.100 0.025 0.000 0.760 89 P CB 0.044 31.839 31.700 0.158 0.000 0.783 90 G N 3.067 111.871 108.800 0.007 0.000 3.178 90 G HA2 -0.230 3.742 3.960 0.020 0.000 0.200 90 G HA3 -0.230 3.742 3.960 0.020 0.000 0.200 90 G C 1.315 176.216 174.900 0.002 0.000 1.831 90 G CA 0.120 45.226 45.100 0.009 0.000 1.470 90 G HN 0.496 nan 8.290 nan 0.000 0.591 91 K N 2.150 122.548 120.400 -0.003 0.000 2.026 91 K HA 0.055 4.387 4.320 0.020 0.000 0.208 91 K C 1.602 178.190 176.600 -0.019 0.000 1.048 91 K CA 1.574 57.859 56.287 -0.003 0.000 0.929 91 K CB -0.937 31.563 32.500 -0.000 0.000 0.713 91 K HN 0.636 nan 8.250 nan 0.000 0.439 92 G N -0.380 108.387 108.800 -0.055 0.000 2.476 92 G HA2 0.456 4.428 3.960 0.020 0.000 0.269 92 G HA3 0.456 4.428 3.960 0.020 0.000 0.269 92 G C -0.069 174.779 174.900 -0.086 0.000 1.195 92 G CA 0.209 45.242 45.100 -0.112 0.000 0.843 92 G HN 0.543 nan 8.290 nan 0.000 0.545 93 G N -0.585 108.156 108.800 -0.098 0.000 2.610 93 G HA2 0.525 4.497 3.960 0.020 0.000 0.304 93 G HA3 0.525 4.497 3.960 0.020 0.000 0.304 93 G C 0.737 175.713 174.900 0.125 0.000 1.309 93 G CA 0.436 45.522 45.100 -0.023 0.000 0.906 93 G HN 2.863 nan 8.290 nan 0.000 0.521 94 G N -2.342 106.510 108.800 0.086 0.000 2.593 94 G HA2 0.374 4.346 3.960 0.020 0.000 0.237 94 G HA3 0.374 4.346 3.960 0.020 0.000 0.237 94 G C 0.032 174.870 174.900 -0.104 0.000 1.312 94 G CA 0.707 45.813 45.100 0.009 0.000 0.896 94 G HN 2.264 nan 8.290 nan 0.000 0.574 95 T N 3.425 117.748 114.554 -0.385 0.000 2.824 95 T HA 0.691 5.052 4.350 0.020 0.000 0.282 95 T C -2.052 172.086 174.700 -0.936 0.000 0.993 95 T CA -0.332 61.209 62.100 -0.933 0.000 0.967 95 T CB 2.132 70.534 68.868 -0.776 0.000 0.960 95 T HN 0.729 nan 8.240 nan 0.000 0.441 96 P HA 0.460 nan 4.420 nan 0.000 0.274 96 P C 0.041 176.999 177.300 -0.570 0.000 1.237 96 P CA -0.225 62.249 63.100 -1.043 0.000 0.793 96 P CB 0.930 31.749 31.700 -1.469 0.000 0.977 97 G N -1.044 107.558 108.800 -0.330 0.000 3.119 97 G HA2 0.633 4.605 3.960 0.020 0.000 0.206 97 G HA3 0.633 4.605 3.960 0.020 0.000 0.206 97 G C 0.115 174.927 174.900 -0.146 0.000 1.313 97 G CA -0.260 44.712 45.100 -0.213 0.000 1.010 97 G HN 0.803 nan 8.290 nan 0.000 0.578 98 G N -0.287 108.455 108.800 -0.096 0.000 2.552 98 G HA2 -0.231 3.741 3.960 0.020 0.000 0.265 98 G HA3 -0.231 3.741 3.960 0.020 0.000 0.265 98 G C 1.108 175.976 174.900 -0.052 0.000 1.234 98 G CA 1.125 46.190 45.100 -0.059 0.000 0.944 98 G HN 0.960 nan 8.290 nan 0.000 0.568 99 R N -0.372 120.110 120.500 -0.030 0.000 2.115 99 R HA 0.214 4.565 4.340 0.020 0.000 0.226 99 R C 2.811 179.104 176.300 -0.012 0.000 1.100 99 R CA 2.228 58.318 56.100 -0.017 0.000 0.980 99 R CB -0.906 29.389 30.300 -0.008 0.000 0.875 99 R HN 0.587 nan 8.270 nan 0.000 0.445 100 V N 0.644 120.551 119.914 -0.012 0.000 2.255 100 V HA -0.287 3.845 4.120 0.020 0.000 0.247 100 V C 2.262 178.304 176.094 -0.086 0.000 1.051 100 V CA 2.194 64.488 62.300 -0.009 0.000 1.018 100 V CB -0.935 30.915 31.823 0.046 0.000 0.641 100 V HN 0.524 nan 8.190 nan 0.000 0.445 101 A N -0.550 122.179 122.820 -0.152 0.000 1.972 101 A HA -0.315 4.017 4.320 0.020 0.000 0.219 101 A C 1.984 179.518 177.584 -0.083 0.000 1.169 101 A CA 2.292 54.226 52.037 -0.173 0.000 0.635 101 A CB -0.723 18.146 19.000 -0.218 0.000 0.810 101 A HN 0.682 nan 8.150 nan 0.000 0.446 102 D N -0.122 120.244 120.400 -0.057 0.000 2.084 102 D HA -0.139 4.513 4.640 0.020 0.000 0.194 102 D C 1.735 178.028 176.300 -0.012 0.000 0.990 102 D CA 1.753 55.735 54.000 -0.029 0.000 0.826 102 D CB -0.139 40.648 40.800 -0.021 0.000 0.971 102 D HN 0.355 nan 8.370 nan 0.000 0.453 103 L N -0.226 120.999 121.223 0.003 0.000 2.291 103 L HA 0.120 4.472 4.340 0.020 0.000 0.214 103 L C 2.174 179.050 176.870 0.011 0.000 1.120 103 L CA 0.924 55.770 54.840 0.009 0.000 0.799 103 L CB -0.914 41.175 42.059 0.050 0.000 0.925 103 L HN 0.131 nan 8.230 nan 0.000 0.446 104 I N -0.198 120.397 120.570 0.042 0.000 2.286 104 I HA -0.182 4.000 4.170 0.020 0.000 0.248 104 I C 2.719 178.928 176.117 0.152 0.000 1.115 104 I CA 1.050 62.437 61.300 0.144 0.000 1.392 104 I CB -0.177 37.785 38.000 -0.064 0.000 1.065 104 I HN 0.357 nan 8.210 nan 0.000 0.418 105 E N 1.037 121.271 120.200 0.057 0.000 2.047 105 E HA -0.190 4.172 4.350 0.020 0.000 0.191 105 E C 2.157 178.766 176.600 0.016 0.000 0.987 105 E CA 1.230 57.658 56.400 0.046 0.000 0.799 105 E CB 0.032 29.741 29.700 0.015 0.000 0.752 105 E HN 0.423 nan 8.360 nan 0.000 0.449 106 K N 0.306 120.694 120.400 -0.019 0.000 2.002 106 K HA -0.180 4.152 4.320 0.020 0.000 0.209 106 K C 2.372 178.904 176.600 -0.114 0.000 1.048 106 K CA 1.490 57.747 56.287 -0.051 0.000 0.930 106 K CB -0.070 32.400 32.500 -0.049 0.000 0.714 106 K HN -0.057 nan 8.250 nan 0.000 0.438 107 Q N -0.644 119.017 119.800 -0.231 0.000 2.020 107 Q HA -0.020 4.332 4.340 0.020 0.000 0.198 107 Q C 1.364 177.067 176.000 -0.495 0.000 0.974 107 Q CA 1.589 57.080 55.803 -0.520 0.000 0.829 107 Q CB 0.162 28.298 28.738 -1.005 0.000 0.894 107 Q HN 0.230 nan 8.270 nan 0.000 0.433 108 F N -2.031 117.971 119.950 0.086 0.000 2.704 108 F HA 0.381 4.926 4.527 0.031 0.000 0.304 108 F C 1.219 177.069 175.800 0.083 0.000 1.094 108 F CA 0.347 58.417 58.000 0.117 0.000 1.275 108 F CB 0.637 39.771 39.000 0.224 0.000 1.073 108 F HN 0.123 nan 8.300 nan 0.000 0.586 109 G N 0.385 109.286 108.800 0.168 0.000 2.147 109 G HA2 0.173 4.145 3.960 0.020 0.000 0.244 109 G HA3 0.173 4.145 3.960 0.020 0.000 0.244 109 G C 0.527 175.499 174.900 0.121 0.000 1.005 109 G CA 0.156 45.323 45.100 0.113 0.000 0.713 109 G HN 1.166 nan 8.290 nan 0.000 0.515 110 G N -2.631 106.264 108.800 0.160 0.000 2.392 110 G HA2 0.318 4.290 3.960 0.020 0.000 0.677 110 G HA3 0.318 4.290 3.960 0.020 0.000 0.677 110 G C 0.191 175.210 174.900 0.198 0.000 1.334 110 G CA 0.038 45.223 45.100 0.142 0.000 0.961 110 G HN 1.360 nan 8.290 nan 0.000 0.616 111 F N 0.741 120.700 119.950 0.016 0.000 2.134 111 F HA 0.019 4.565 4.527 0.031 0.000 0.299 111 F C 2.521 178.348 175.800 0.044 0.000 1.097 111 F CA 2.609 60.619 58.000 0.017 0.000 1.264 111 F CB 0.136 39.068 39.000 -0.115 0.000 1.001 111 F HN 0.488 nan 8.300 nan 0.000 0.479 112 E N 0.644 120.797 120.200 -0.078 0.000 2.077 112 E HA -0.186 4.176 4.350 0.020 0.000 0.193 112 E C 2.204 178.686 176.600 -0.196 0.000 0.989 112 E CA 1.189 57.462 56.400 -0.213 0.000 0.800 112 E CB -0.395 29.261 29.700 -0.074 0.000 0.746 112 E HN 0.485 nan 8.360 nan 0.000 0.452 113 K N -0.016 120.349 120.400 -0.057 0.000 2.057 113 K HA -0.115 4.217 4.320 0.020 0.000 0.206 113 K C 2.112 178.692 176.600 -0.032 0.000 1.050 113 K CA 1.072 57.353 56.287 -0.010 0.000 0.935 113 K CB -0.319 32.232 32.500 0.086 0.000 0.715 113 K HN 0.069 nan 8.250 nan 0.000 0.439 114 F N 2.513 122.367 119.950 -0.160 0.000 2.102 114 F HA -0.224 4.327 4.527 0.039 0.000 0.298 114 F C 2.232 177.843 175.800 -0.315 0.000 1.105 114 F CA 1.640 59.451 58.000 -0.314 0.000 1.239 114 F CB -0.182 38.655 39.000 -0.272 0.000 0.991 114 F HN -0.174 nan 8.300 nan 0.000 0.474 115 K N 0.451 120.382 120.400 -0.780 0.000 2.063 115 K HA -0.186 4.146 4.320 0.020 0.000 0.208 115 K C 2.243 178.542 176.600 -0.501 0.000 1.048 115 K CA 1.360 57.037 56.287 -1.017 0.000 0.928 115 K CB -0.540 31.147 32.500 -1.356 0.000 0.713 115 K HN 0.383 nan 8.250 nan 0.000 0.442 116 A N 1.194 123.799 122.820 -0.359 0.000 1.902 116 A HA -0.157 4.175 4.320 0.020 0.000 0.217 116 A C 2.042 179.545 177.584 -0.136 0.000 1.181 116 A CA 1.356 53.280 52.037 -0.188 0.000 0.623 116 A CB -0.611 18.306 19.000 -0.138 0.000 0.818 116 A HN 0.381 nan 8.150 nan 0.000 0.443 117 L N -1.683 119.436 121.223 -0.173 0.000 2.027 117 L HA -0.039 4.313 4.340 0.020 0.000 0.206 117 L C 2.216 178.997 176.870 -0.147 0.000 1.074 117 L CA 2.144 56.902 54.840 -0.137 0.000 0.745 117 L CB -0.864 41.123 42.059 -0.119 0.000 0.898 117 L HN 0.429 nan 8.230 nan 0.000 0.433 118 F N -0.287 119.425 119.950 -0.398 0.000 2.095 118 F HA -0.257 4.272 4.527 0.003 0.000 0.298 118 F C 2.533 178.276 175.800 -0.095 0.000 1.104 118 F CA 1.959 59.791 58.000 -0.280 0.000 1.232 118 F CB -0.358 38.391 39.000 -0.419 0.000 0.987 118 F HN 0.097 nan 8.300 nan 0.000 0.475 119 S N 0.310 116.154 115.700 0.240 0.000 2.370 119 S HA -0.223 4.259 4.470 0.020 0.000 0.226 119 S C 2.265 176.840 174.600 -0.043 0.000 1.033 119 S CA 1.114 59.423 58.200 0.181 0.000 1.011 119 S CB -0.867 62.490 63.200 0.262 0.000 0.852 119 S HN 0.537 nan 8.310 nan 0.000 0.457 120 A N 1.520 124.298 122.820 -0.071 0.000 1.898 120 A HA 0.137 4.469 4.320 0.020 0.000 0.216 120 A C 2.360 179.857 177.584 -0.145 0.000 1.181 120 A CA 1.664 53.644 52.037 -0.095 0.000 0.620 120 A CB -1.087 17.868 19.000 -0.076 0.000 0.819 120 A HN 0.511 nan 8.150 nan 0.000 0.442 121 A N 0.010 122.708 122.820 -0.204 0.000 1.883 121 A HA 0.116 4.448 4.320 0.020 0.000 0.217 121 A C 2.538 179.937 177.584 -0.307 0.000 1.186 121 A CA 2.309 54.192 52.037 -0.256 0.000 0.624 121 A CB -1.124 17.677 19.000 -0.332 0.000 0.822 121 A HN 1.071 nan 8.150 nan 0.000 0.444 122 A N -0.291 122.279 122.820 -0.417 0.000 1.877 122 A HA -0.171 4.161 4.320 0.020 0.000 0.216 122 A C 2.121 179.545 177.584 -0.266 0.000 1.186 122 A CA 1.852 53.647 52.037 -0.403 0.000 0.620 122 A CB -0.456 18.251 19.000 -0.489 0.000 0.822 122 A HN 0.545 nan 8.150 nan 0.000 0.443 123 K N -0.643 119.632 120.400 -0.208 0.000 2.148 123 K HA -0.079 4.253 4.320 0.020 0.000 0.204 123 K C 1.559 178.075 176.600 -0.140 0.000 1.050 123 K CA 1.584 57.773 56.287 -0.163 0.000 0.942 123 K CB -0.214 32.213 32.500 -0.121 0.000 0.724 123 K HN 0.695 nan 8.250 nan 0.000 0.446 124 T N -1.619 112.853 114.554 -0.137 0.000 3.145 124 T HA 0.169 4.531 4.350 0.020 0.000 0.255 124 T C 0.458 175.087 174.700 -0.117 0.000 1.039 124 T CA -0.518 61.516 62.100 -0.111 0.000 0.928 124 T CB -0.135 68.678 68.868 -0.092 0.000 1.029 124 T HN -0.249 nan 8.240 nan 0.000 0.554 125 V N 2.419 122.248 119.914 -0.142 0.000 2.557 125 V HA 0.072 4.204 4.120 0.020 0.000 0.301 125 V C 0.690 176.704 176.094 -0.134 0.000 1.026 125 V CA -0.034 62.181 62.300 -0.142 0.000 1.137 125 V CB 0.349 32.069 31.823 -0.171 0.000 0.917 125 V HN 0.591 nan 8.190 nan 0.000 0.484 126 E N 4.187 124.314 120.200 -0.122 0.000 2.152 126 E HA 0.490 4.852 4.350 0.020 0.000 0.285 126 E C 0.722 177.229 176.600 -0.155 0.000 1.043 126 E CA 0.626 56.956 56.400 -0.117 0.000 0.839 126 E CB 0.601 30.246 29.700 -0.092 0.000 1.069 126 E HN 0.975 nan 8.360 nan 0.000 0.399 127 G N 2.332 111.032 108.800 -0.166 0.000 2.525 127 G HA2 -0.274 3.698 3.960 0.020 0.000 0.248 127 G HA3 -0.274 3.698 3.960 0.020 0.000 0.248 127 G C -0.139 174.558 174.900 -0.338 0.000 1.238 127 G CA -0.263 44.696 45.100 -0.235 0.000 0.926 127 G HN 1.065 nan 8.290 nan 0.000 0.574 128 V N -1.078 118.503 119.914 -0.555 0.000 2.716 128 V HA 0.994 5.126 4.120 0.020 0.000 0.304 128 V C 0.987 176.580 176.094 -0.835 0.000 1.053 128 V CA 0.920 62.676 62.300 -0.907 0.000 0.984 128 V CB 0.846 31.646 31.823 -1.704 0.000 1.021 128 V HN 2.842 nan 8.190 nan 0.000 0.467 129 G N 1.915 110.280 108.800 -0.725 0.000 2.452 129 G HA2 0.380 4.352 3.960 0.020 0.000 0.224 129 G HA3 0.380 4.352 3.960 0.020 0.000 0.224 129 G C -2.360 172.318 174.900 -0.369 0.000 1.208 129 G CA -0.535 44.397 45.100 -0.279 0.000 0.946 129 G HN 0.885 nan 8.290 nan 0.000 0.481 130 W N -0.124 121.123 121.300 -0.089 0.000 3.022 130 W HA 0.634 5.307 4.660 0.022 0.000 0.335 130 W C 0.273 176.647 176.519 -0.243 0.000 1.133 130 W CA -0.264 56.983 57.345 -0.163 0.000 1.219 130 W CB 2.189 31.565 29.460 -0.139 0.000 1.409 130 W HN 0.899 nan 8.180 nan 0.000 0.507 131 G N 1.128 109.836 108.800 -0.154 0.000 2.338 131 G HA2 0.578 4.549 3.960 0.020 0.000 0.298 131 G HA3 0.578 4.549 3.960 0.020 0.000 0.298 131 G C -1.551 173.217 174.900 -0.220 0.000 1.140 131 G CA -0.462 44.381 45.100 -0.428 0.000 0.860 131 G HN 0.319 nan 8.290 nan 0.000 0.470 132 V N 3.420 123.253 119.914 -0.135 0.000 2.577 132 V HA 0.343 4.475 4.120 0.020 0.000 0.303 132 V C -0.581 175.700 176.094 0.311 0.000 1.042 132 V CA -0.841 61.543 62.300 0.139 0.000 0.872 132 V CB 1.604 33.463 31.823 0.062 0.000 0.998 132 V HN 0.712 nan 8.190 nan 0.000 0.423 133 L N 5.080 126.638 121.223 0.558 0.000 2.264 133 L HA 0.907 5.258 4.340 0.020 0.000 0.289 133 L C 0.148 177.224 176.870 0.343 0.000 1.044 133 L CA 0.152 55.305 54.840 0.522 0.000 0.807 133 L CB 0.868 43.294 42.059 0.613 0.000 1.192 133 L HN 0.815 nan 8.230 nan 0.000 0.425 134 A N 4.515 127.517 122.820 0.303 0.000 2.413 134 A HA 0.643 4.975 4.320 0.020 0.000 0.307 134 A C -1.372 176.379 177.584 0.278 0.000 1.087 134 A CA -0.551 51.631 52.037 0.241 0.000 0.750 134 A CB 0.874 19.967 19.000 0.155 0.000 1.296 134 A HN 0.629 nan 8.150 nan 0.000 0.423 135 F N 1.690 121.709 119.950 0.115 0.000 2.411 135 F HA 0.446 4.983 4.527 0.018 0.000 0.350 135 F C -0.037 175.805 175.800 0.070 0.000 1.114 135 F CA -0.529 57.528 58.000 0.096 0.000 1.135 135 F CB 0.999 40.051 39.000 0.087 0.000 1.120 135 F HN 0.557 nan 8.300 nan 0.000 0.495 136 D N 8.833 128.883 120.400 -0.583 0.000 2.339 136 D HA 0.246 4.897 4.640 0.020 0.000 0.241 136 D C -1.814 174.110 176.300 -0.628 0.000 1.183 136 D CA -2.620 51.110 54.000 -0.450 0.000 0.859 136 D CB 1.479 42.100 40.800 -0.298 0.000 1.067 136 D HN 0.265 nan 8.370 nan 0.000 0.484 137 P HA -0.071 nan 4.420 nan 0.000 0.226 137 P C 1.361 178.630 177.300 -0.053 0.000 1.153 137 P CA 0.601 63.675 63.100 -0.044 0.000 0.777 137 P CB 0.369 32.190 31.700 0.201 0.000 0.794 138 L N -0.500 120.650 121.223 -0.122 0.000 2.341 138 L HA 0.046 4.398 4.340 0.020 0.000 0.214 138 L C 2.052 178.871 176.870 -0.085 0.000 1.115 138 L CA 1.749 56.543 54.840 -0.076 0.000 0.820 138 L CB -0.953 41.052 42.059 -0.089 0.000 0.944 138 L HN 0.124 nan 8.230 nan 0.000 0.452 139 T N -5.861 108.601 114.554 -0.153 0.000 3.016 139 T HA 0.146 4.508 4.350 0.020 0.000 0.271 139 T C 0.558 175.162 174.700 -0.160 0.000 0.968 139 T CA -0.268 61.753 62.100 -0.131 0.000 0.891 139 T CB 0.325 69.118 68.868 -0.126 0.000 1.149 139 T HN 0.255 nan 8.240 nan 0.000 0.524 140 E N 1.313 121.328 120.200 -0.308 0.000 2.476 140 E HA -0.167 4.194 4.350 0.020 0.000 0.251 140 E C -0.570 175.880 176.600 -0.249 0.000 1.130 140 E CA 0.687 56.892 56.400 -0.326 0.000 0.736 140 E CB -1.421 28.355 29.700 0.125 0.000 1.298 140 E HN 0.759 nan 8.360 nan 0.000 0.400 141 E N -0.162 119.793 120.200 -0.408 0.000 2.359 141 E HA 0.529 4.891 4.350 0.020 0.000 0.266 141 E C -0.001 176.514 176.600 -0.142 0.000 0.920 141 E CA -1.004 55.292 56.400 -0.173 0.000 0.788 141 E CB 1.597 31.213 29.700 -0.141 0.000 1.279 141 E HN 0.019 nan 8.360 nan 0.000 0.438 142 L N 1.848 123.085 121.223 0.024 0.000 2.397 142 L HA 0.366 4.718 4.340 0.020 0.000 0.271 142 L C 0.209 177.191 176.870 0.186 0.000 1.148 142 L CA -0.281 54.670 54.840 0.185 0.000 0.825 142 L CB 0.177 42.453 42.059 0.361 0.000 1.117 142 L HN 0.235 nan 8.230 nan 0.000 0.456 143 R N 3.452 124.117 120.500 0.275 0.000 2.621 143 R HA 0.593 4.945 4.340 0.020 0.000 0.284 143 R C -1.040 175.468 176.300 0.346 0.000 0.998 143 R CA -0.712 55.550 56.100 0.271 0.000 0.895 143 R CB 2.231 32.602 30.300 0.118 0.000 1.195 143 R HN 0.512 nan 8.270 nan 0.000 0.450 144 I N 4.444 125.222 120.570 0.347 0.000 2.392 144 I HA 0.502 4.684 4.170 0.020 0.000 0.295 144 I C 0.281 176.465 176.117 0.112 0.000 0.985 144 I CA -0.715 60.729 61.300 0.240 0.000 1.221 144 I CB 1.308 39.420 38.000 0.187 0.000 1.366 144 I HN 0.437 nan 8.210 nan 0.000 0.467 145 L N 3.001 124.254 121.223 0.049 0.000 2.502 145 L HA 0.641 4.993 4.340 0.020 0.000 0.253 145 L C -1.425 175.414 176.870 -0.052 0.000 1.070 145 L CA -1.004 53.837 54.840 0.001 0.000 0.871 145 L CB 1.892 43.963 42.059 0.019 0.000 1.487 145 L HN 0.460 nan 8.230 nan 0.000 0.408 146 Q N 0.460 120.230 119.800 -0.050 0.000 2.257 146 Q HA 0.745 5.097 4.340 0.020 0.000 0.262 146 Q C -1.318 174.682 176.000 0.000 0.000 0.997 146 Q CA -1.023 54.748 55.803 -0.052 0.000 0.873 146 Q CB 2.982 31.677 28.738 -0.073 0.000 1.312 146 Q HN 0.503 nan 8.270 nan 0.000 0.450 147 V N 1.533 121.480 119.914 0.055 0.000 2.604 147 V HA 0.289 4.421 4.120 0.020 0.000 0.305 147 V C -0.534 175.633 176.094 0.123 0.000 1.043 147 V CA -0.749 61.611 62.300 0.101 0.000 0.888 147 V CB 1.884 33.782 31.823 0.125 0.000 0.995 147 V HN 0.720 nan 8.190 nan 0.000 0.429 148 E N 3.298 123.539 120.200 0.068 0.000 2.242 148 E HA 0.499 4.861 4.350 0.020 0.000 0.275 148 E C -0.111 176.533 176.600 0.073 0.000 1.002 148 E CA -0.588 55.814 56.400 0.003 0.000 0.841 148 E CB 1.508 31.179 29.700 -0.048 0.000 1.109 148 E HN 0.592 nan 8.360 nan 0.000 0.394 149 K N 0.361 120.735 120.400 -0.043 0.000 1.779 149 K HA -0.349 3.982 4.320 0.020 0.000 0.128 149 K C 0.847 177.705 176.600 0.431 0.000 1.288 149 K CA 1.954 58.333 56.287 0.153 0.000 0.398 149 K CB -0.722 31.948 32.500 0.284 0.000 0.609 149 K HN 0.736 nan 8.250 nan 0.000 0.874 150 H N 0.582 119.971 119.070 0.532 0.000 2.986 150 H HA 0.123 4.690 4.556 0.019 0.000 0.267 150 H C 0.496 175.844 175.328 0.035 0.000 1.072 150 H CA 0.369 56.545 56.048 0.214 0.000 1.202 150 H CB 0.288 29.915 29.762 -0.224 0.000 1.535 150 H HN 0.475 nan 8.280 nan 0.000 0.522 151 N N 0.169 118.999 118.700 0.218 0.000 2.471 151 N HA 0.072 4.824 4.740 0.020 0.000 0.270 151 N C -1.307 174.274 175.510 0.119 0.000 1.490 151 N CA 0.046 53.178 53.050 0.136 0.000 0.850 151 N CB 0.134 38.718 38.487 0.161 0.000 1.411 151 N HN -0.078 nan 8.380 nan 0.000 0.488 152 V N 1.307 121.285 119.914 0.107 0.000 2.638 152 V HA 0.465 4.597 4.120 0.020 0.000 0.306 152 V C 1.030 177.150 176.094 0.044 0.000 1.052 152 V CA -0.846 61.493 62.300 0.066 0.000 0.885 152 V CB 1.654 33.510 31.823 0.054 0.000 0.999 152 V HN 0.254 nan 8.190 nan 0.000 0.424 153 L N 0.849 122.088 121.223 0.026 0.000 4.982 153 L HA -0.167 4.185 4.340 0.020 0.000 0.402 153 L C 0.669 177.545 176.870 0.010 0.000 0.863 153 L CA 0.618 55.465 54.840 0.013 0.000 1.876 153 L CB -1.063 40.999 42.059 0.005 0.000 1.554 153 L HN 0.694 nan 8.230 nan 0.000 0.603 154 M N 1.787 121.396 119.600 0.015 0.000 2.248 154 M HA 0.384 4.876 4.480 0.020 0.000 0.337 154 M C 0.779 177.080 176.300 0.002 0.000 1.121 154 M CA 0.933 56.233 55.300 0.001 0.000 1.155 154 M CB 0.805 33.398 32.600 -0.013 0.000 1.514 154 M HN 0.233 nan 8.290 nan 0.000 0.452 155 T N 2.052 116.602 114.554 -0.007 0.000 2.930 155 T HA 0.902 5.264 4.350 0.020 0.000 0.290 155 T C -0.201 174.488 174.700 -0.018 0.000 1.052 155 T CA -0.725 61.366 62.100 -0.014 0.000 1.017 155 T CB 1.080 69.930 68.868 -0.030 0.000 1.137 155 T HN 0.948 nan 8.240 nan 0.000 0.511 156 A N 0.210 123.014 122.820 -0.027 0.000 2.448 156 A HA 0.606 4.938 4.320 0.020 0.000 0.239 156 A C 1.629 179.128 177.584 -0.141 0.000 1.080 156 A CA 0.491 52.507 52.037 -0.036 0.000 0.779 156 A CB -1.156 17.828 19.000 -0.025 0.000 1.026 156 A HN 2.384 nan 8.150 nan 0.000 0.499 157 G N -0.148 108.546 108.800 -0.176 0.000 3.909 157 G HA2 -0.239 3.733 3.960 0.020 0.000 0.218 157 G HA3 -0.239 3.733 3.960 0.020 0.000 0.218 157 G C 0.382 175.224 174.900 -0.097 0.000 1.404 157 G CA 0.162 45.009 45.100 -0.421 0.000 0.905 157 G HN 1.107 nan 8.290 nan 0.000 0.589 158 L N 1.773 122.952 121.223 -0.073 0.000 2.640 158 L HA 0.293 4.645 4.340 0.020 0.000 0.280 158 L C 0.507 177.423 176.870 0.076 0.000 1.229 158 L CA -0.069 54.775 54.840 0.006 0.000 0.919 158 L CB 0.643 42.703 42.059 0.002 0.000 1.168 158 L HN 0.172 nan 8.230 nan 0.000 0.496 159 V N 5.682 125.687 119.914 0.151 0.000 2.333 159 V HA 0.232 4.364 4.120 0.020 0.000 0.274 159 V C -2.002 174.182 176.094 0.149 0.000 1.028 159 V CA -1.789 60.611 62.300 0.166 0.000 0.851 159 V CB 1.046 33.011 31.823 0.236 0.000 1.000 159 V HN 0.597 nan 8.190 nan 0.000 0.456 160 P HA 0.209 nan 4.420 nan 0.000 0.271 160 P C 0.730 178.081 177.300 0.086 0.000 1.226 160 P CA 0.104 63.247 63.100 0.072 0.000 0.765 160 P CB 0.578 32.259 31.700 -0.030 0.000 0.835 161 I N 0.954 121.608 120.570 0.139 0.000 4.032 161 I HA 0.337 4.519 4.170 0.020 0.000 0.313 161 I C 0.078 176.265 176.117 0.117 0.000 1.272 161 I CA 0.480 61.853 61.300 0.123 0.000 1.307 161 I CB 0.472 38.561 38.000 0.149 0.000 1.155 161 I HN 0.127 nan 8.210 nan 0.000 0.431 162 L N 3.520 124.846 121.223 0.171 0.000 2.438 162 L HA 0.663 5.015 4.340 0.020 0.000 0.270 162 L C -1.222 175.823 176.870 0.291 0.000 0.972 162 L CA -0.881 54.064 54.840 0.174 0.000 0.831 162 L CB 2.293 44.419 42.059 0.111 0.000 1.273 162 L HN 0.107 nan 8.230 nan 0.000 0.405 163 V N 2.919 123.019 119.914 0.311 0.000 2.876 163 V HA 0.641 4.773 4.120 0.020 0.000 0.312 163 V C -1.004 175.323 176.094 0.389 0.000 1.085 163 V CA -0.697 61.807 62.300 0.339 0.000 0.945 163 V CB 2.254 34.156 31.823 0.131 0.000 1.017 163 V HN 0.713 nan 8.190 nan 0.000 0.428 164 I N 2.514 123.142 120.570 0.096 0.000 2.436 164 I HA 0.512 4.694 4.170 0.020 0.000 0.289 164 I C -0.914 174.969 176.117 -0.389 0.000 1.010 164 I CA -0.314 60.754 61.300 -0.386 0.000 1.098 164 I CB 1.688 38.884 38.000 -1.340 0.000 1.266 164 I HN 0.928 nan 8.210 nan 0.000 0.434 165 D N 6.657 126.529 120.400 -0.880 0.000 2.338 165 D HA 0.131 4.783 4.640 0.020 0.000 0.255 165 D C 0.548 176.507 176.300 -0.567 0.000 1.237 165 D CA -0.042 53.136 54.000 -1.370 0.000 0.883 165 D CB 1.238 40.952 40.800 -1.810 0.000 1.087 165 D HN 0.349 nan 8.370 nan 0.000 0.485 166 V N 1.668 121.292 119.914 -0.483 0.000 3.121 166 V HA 0.376 4.508 4.120 0.020 0.000 0.344 166 V C 0.224 176.233 176.094 -0.142 0.000 1.390 166 V CA -1.030 61.187 62.300 -0.138 0.000 1.177 166 V CB -1.162 30.575 31.823 -0.144 0.000 1.163 166 V HN 0.255 nan 8.190 nan 0.000 0.484 167 W N 1.588 122.504 121.300 -0.641 0.000 2.209 167 W HA 0.255 4.925 4.660 0.016 0.000 0.344 167 W C 1.625 177.666 176.519 -0.797 0.000 1.285 167 W CA 0.346 57.265 57.345 -0.710 0.000 1.267 167 W CB 0.251 29.080 29.460 -1.053 0.000 1.167 167 W HN 0.288 nan 8.180 nan 0.000 0.574 168 E N 0.499 120.407 120.200 -0.486 0.000 2.118 168 E HA -0.290 4.072 4.350 0.020 0.000 0.195 168 E C 2.005 178.152 176.600 -0.755 0.000 0.992 168 E CA 1.720 57.685 56.400 -0.725 0.000 0.804 168 E CB -0.320 29.161 29.700 -0.366 0.000 0.741 168 E HN 0.635 nan 8.360 nan 0.000 0.458 169 H N -0.587 118.252 119.070 -0.384 0.000 2.518 169 H HA 0.102 4.672 4.556 0.024 0.000 0.289 169 H C 1.762 176.784 175.328 -0.511 0.000 1.051 169 H CA 0.867 56.671 56.048 -0.408 0.000 1.280 169 H CB -0.045 29.387 29.762 -0.550 0.000 1.380 169 H HN 0.121 nan 8.280 nan 0.000 0.566 170 A N 0.877 123.303 122.820 -0.657 0.000 2.119 170 A HA -0.059 4.273 4.320 0.020 0.000 0.217 170 A C 1.418 178.785 177.584 -0.362 0.000 1.153 170 A CA 1.000 52.781 52.037 -0.426 0.000 0.692 170 A CB -0.533 18.251 19.000 -0.360 0.000 0.799 170 A HN 0.756 nan 8.150 nan 0.000 0.458 171 Y N -7.573 112.497 120.300 -0.384 0.000 2.532 171 Y HA 0.322 4.903 4.550 0.051 0.000 0.282 171 Y C 1.519 177.430 175.900 0.019 0.000 1.013 171 Y CA -0.563 57.360 58.100 -0.295 0.000 1.159 171 Y CB -0.304 37.675 38.460 -0.802 0.000 1.393 171 Y HN 0.005 nan 8.280 nan 0.000 0.580 172 Y N 1.737 121.835 120.300 -0.337 0.000 2.224 172 Y HA -0.140 4.426 4.550 0.026 0.000 0.289 172 Y C 2.035 177.944 175.900 0.014 0.000 1.146 172 Y CA 2.144 60.173 58.100 -0.119 0.000 1.182 172 Y CB -0.067 38.252 38.460 -0.236 0.000 0.983 172 Y HN 0.207 nan 8.280 nan 0.000 0.524 173 L N -0.325 120.994 121.223 0.160 0.000 2.191 173 L HA -0.237 4.115 4.340 0.020 0.000 0.212 173 L C 2.379 179.275 176.870 0.043 0.000 1.103 173 L CA 1.696 56.603 54.840 0.113 0.000 0.769 173 L CB -0.303 41.812 42.059 0.093 0.000 0.908 173 L HN 0.357 nan 8.230 nan 0.000 0.438 174 Q N -1.158 118.659 119.800 0.028 0.000 2.388 174 Q HA -0.067 4.285 4.340 0.020 0.000 0.204 174 Q C 1.609 177.460 176.000 -0.249 0.000 0.946 174 Q CA 0.495 56.220 55.803 -0.130 0.000 0.880 174 Q CB 0.109 28.747 28.738 -0.168 0.000 0.997 174 Q HN 0.416 nan 8.270 nan 0.000 0.552 175 Y N 1.121 121.452 120.300 0.052 0.000 2.466 175 Y HA 0.133 4.705 4.550 0.036 0.000 0.272 175 Y C 0.485 176.317 175.900 -0.114 0.000 1.169 175 Y CA -0.233 57.881 58.100 0.023 0.000 1.285 175 Y CB 0.491 39.006 38.460 0.092 0.000 1.078 175 Y HN 0.006 nan 8.280 nan 0.000 0.523 176 K N 0.112 120.402 120.400 -0.184 0.000 1.867 176 K HA -0.338 3.994 4.320 0.020 0.000 0.140 176 K C 0.960 176.993 176.600 -0.944 0.000 1.408 176 K CA 1.672 57.539 56.287 -0.701 0.000 0.461 176 K CB -1.687 30.621 32.500 -0.320 0.000 0.594 176 K HN 0.495 nan 8.250 nan 0.000 0.888 177 N N 2.251 120.618 118.700 -0.554 0.000 2.494 177 N HA -0.110 4.642 4.740 0.020 0.000 0.182 177 N C 0.127 175.626 175.510 -0.017 0.000 1.076 177 N CA 0.846 53.809 53.050 -0.146 0.000 0.908 177 N CB -0.149 38.352 38.487 0.022 0.000 0.967 177 N HN 0.400 nan 8.380 nan 0.000 0.449 178 D N 1.807 122.179 120.400 -0.046 0.000 2.608 178 D HA 0.047 4.699 4.640 0.020 0.000 0.224 178 D C 1.244 177.430 176.300 -0.189 0.000 1.123 178 D CA -0.254 53.719 54.000 -0.045 0.000 1.030 178 D CB 0.030 40.852 40.800 0.037 0.000 1.093 178 D HN 0.190 nan 8.370 nan 0.000 0.497 179 R N 1.502 121.778 120.500 -0.373 0.000 2.105 179 R HA -0.128 4.224 4.340 0.020 0.000 0.239 179 R C 1.896 177.972 176.300 -0.374 0.000 1.135 179 R CA 1.562 57.231 56.100 -0.719 0.000 0.967 179 R CB -0.243 29.706 30.300 -0.586 0.000 0.861 179 R HN 0.421 nan 8.270 nan 0.000 0.442 180 G N -0.325 108.347 108.800 -0.213 0.000 2.446 180 G HA2 -0.270 3.702 3.960 0.020 0.000 0.217 180 G HA3 -0.270 3.702 3.960 0.020 0.000 0.217 180 G C 1.435 176.269 174.900 -0.110 0.000 1.168 180 G CA 0.998 46.020 45.100 -0.130 0.000 0.771 180 G HN 0.354 nan 8.290 nan 0.000 0.551 181 S N -0.363 115.286 115.700 -0.086 0.000 2.383 181 S HA -0.106 4.376 4.470 0.020 0.000 0.227 181 S C 1.939 176.376 174.600 -0.272 0.000 1.026 181 S CA 1.174 59.355 58.200 -0.032 0.000 0.981 181 S CB -0.379 62.917 63.200 0.159 0.000 0.818 181 S HN 0.571 nan 8.310 nan 0.000 0.472 182 Y N 2.482 122.310 120.300 -0.787 0.000 2.181 182 Y HA -0.124 4.439 4.550 0.022 0.000 0.288 182 Y C 2.071 177.728 175.900 -0.404 0.000 1.146 182 Y CA 1.009 58.451 58.100 -1.097 0.000 1.164 182 Y CB -0.727 37.142 38.460 -0.986 0.000 0.982 182 Y HN 0.024 nan 8.280 nan 0.000 0.515 183 V N 1.047 120.649 119.914 -0.520 0.000 2.295 183 V HA -0.248 3.883 4.120 0.020 0.000 0.246 183 V C 2.426 178.470 176.094 -0.083 0.000 1.049 183 V CA 2.200 64.232 62.300 -0.447 0.000 1.024 183 V CB -0.615 31.040 31.823 -0.281 0.000 0.648 183 V HN 0.374 nan 8.190 nan 0.000 0.447 184 E N 0.453 120.683 120.200 0.050 0.000 2.085 184 E HA -0.237 4.125 4.350 0.020 0.000 0.194 184 E C 2.001 178.755 176.600 0.258 0.000 0.994 184 E CA 1.671 58.222 56.400 0.251 0.000 0.801 184 E CB -0.535 29.255 29.700 0.149 0.000 0.743 184 E HN 0.694 nan 8.360 nan 0.000 0.453 185 N N -0.192 118.585 118.700 0.128 0.000 2.270 185 N HA -0.129 4.623 4.740 0.020 0.000 0.181 185 N C 1.406 176.956 175.510 0.068 0.000 1.016 185 N CA 0.842 54.009 53.050 0.196 0.000 0.870 185 N CB -0.251 38.466 38.487 0.382 0.000 0.979 185 N HN 0.232 nan 8.380 nan 0.000 0.431 186 W N 0.440 121.584 121.300 -0.259 0.000 2.350 186 W HA -0.152 4.506 4.660 -0.004 0.000 0.289 186 W C 0.877 177.213 176.519 -0.304 0.000 1.215 186 W CA 0.980 58.112 57.345 -0.355 0.000 1.236 186 W CB -0.521 28.546 29.460 -0.655 0.000 1.130 186 W HN 0.134 nan 8.180 nan 0.000 0.541 187 W N 1.010 122.185 121.300 -0.208 0.000 2.341 187 W HA -0.251 4.386 4.660 -0.038 0.000 0.283 187 W C 1.962 178.236 176.519 -0.409 0.000 1.215 187 W CA 1.236 58.370 57.345 -0.352 0.000 1.211 187 W CB -0.856 28.587 29.460 -0.029 0.000 1.131 187 W HN -0.135 nan 8.180 nan 0.000 0.552 188 N N 0.078 118.613 118.700 -0.276 0.000 2.521 188 N HA -0.062 4.690 4.740 0.020 0.000 0.188 188 N C 1.213 176.419 175.510 -0.507 0.000 1.146 188 N CA 1.455 54.215 53.050 -0.483 0.000 0.893 188 N CB 0.022 37.880 38.487 -1.050 0.000 0.975 188 N HN 0.262 nan 8.380 nan 0.000 0.451 189 V N -3.515 116.091 119.914 -0.514 0.000 3.346 189 V HA 0.284 4.416 4.120 0.020 0.000 0.309 189 V C 0.592 176.373 176.094 -0.523 0.000 1.457 189 V CA -0.376 61.675 62.300 -0.416 0.000 1.069 189 V CB -0.052 31.600 31.823 -0.286 0.000 0.944 189 V HN -0.263 nan 8.190 nan 0.000 0.449 190 V N 3.243 122.721 119.914 -0.725 0.000 2.599 190 V HA 0.148 4.280 4.120 0.020 0.000 0.300 190 V C 0.691 176.426 176.094 -0.597 0.000 1.034 190 V CA 0.566 62.333 62.300 -0.888 0.000 1.115 190 V CB 0.610 31.690 31.823 -1.237 0.000 0.934 190 V HN 0.632 nan 8.190 nan 0.000 0.485 191 N N 4.308 122.726 118.700 -0.470 0.000 2.719 191 N HA 0.142 4.894 4.740 0.020 0.000 0.243 191 N C 0.490 175.878 175.510 -0.203 0.000 1.104 191 N CA -0.260 52.649 53.050 -0.235 0.000 0.981 191 N CB 0.120 38.538 38.487 -0.115 0.000 1.290 191 N HN 0.693 nan 8.380 nan 0.000 0.513 192 W N 1.190 122.453 121.300 -0.063 0.000 2.465 192 W HA -0.061 4.604 4.660 0.009 0.000 0.268 192 W C 1.363 177.861 176.519 -0.035 0.000 1.242 192 W CA -0.026 57.291 57.345 -0.047 0.000 1.248 192 W CB 0.389 29.806 29.460 -0.071 0.000 1.118 192 W HN 0.411 nan 8.180 nan 0.000 0.587 193 D N -0.207 120.289 120.400 0.159 0.000 2.144 193 D HA -0.195 4.457 4.640 0.020 0.000 0.200 193 D C 1.509 177.848 176.300 0.065 0.000 0.978 193 D CA 1.741 55.796 54.000 0.093 0.000 0.833 193 D CB -0.675 40.159 40.800 0.056 0.000 0.961 193 D HN 0.212 nan 8.370 nan 0.000 0.470 194 D N 0.081 120.505 120.400 0.039 0.000 2.097 194 D HA -0.136 4.516 4.640 0.020 0.000 0.195 194 D C 2.007 178.326 176.300 0.033 0.000 0.989 194 D CA 1.069 55.083 54.000 0.023 0.000 0.827 194 D CB 0.148 40.949 40.800 0.001 0.000 0.966 194 D HN -0.075 nan 8.370 nan 0.000 0.456 195 V N 0.227 120.165 119.914 0.039 0.000 2.332 195 V HA -0.225 3.907 4.120 0.020 0.000 0.248 195 V C 2.412 178.575 176.094 0.116 0.000 1.055 195 V CA 2.095 64.445 62.300 0.082 0.000 1.038 195 V CB -0.786 31.104 31.823 0.112 0.000 0.651 195 V HN 0.274 nan 8.190 nan 0.000 0.450 196 E N 0.752 121.032 120.200 0.133 0.000 2.058 196 E HA -0.237 4.125 4.350 0.020 0.000 0.194 196 E C 2.162 178.784 176.600 0.036 0.000 0.997 196 E CA 1.693 58.144 56.400 0.085 0.000 0.801 196 E CB -0.262 29.484 29.700 0.077 0.000 0.746 196 E HN 0.551 nan 8.360 nan 0.000 0.450 197 K N -0.178 120.240 120.400 0.031 0.000 2.063 197 K HA -0.141 4.191 4.320 0.020 0.000 0.208 197 K C 2.413 179.010 176.600 -0.004 0.000 1.048 197 K CA 1.636 57.928 56.287 0.010 0.000 0.928 197 K CB -0.167 32.341 32.500 0.014 0.000 0.713 197 K HN 0.073 nan 8.250 nan 0.000 0.442 198 R N 0.533 121.037 120.500 0.007 0.000 2.081 198 R HA -0.122 4.230 4.340 0.020 0.000 0.235 198 R C 2.389 178.663 176.300 -0.043 0.000 1.131 198 R CA 1.063 57.162 56.100 -0.003 0.000 0.960 198 R CB -0.401 29.914 30.300 0.024 0.000 0.856 198 R HN 0.119 nan 8.270 nan 0.000 0.436 199 L N 1.540 122.742 121.223 -0.035 0.000 2.093 199 L HA -0.131 4.221 4.340 0.020 0.000 0.208 199 L C 1.737 178.483 176.870 -0.207 0.000 1.085 199 L CA 1.793 56.564 54.840 -0.115 0.000 0.755 199 L CB -0.195 41.853 42.059 -0.018 0.000 0.904 199 L HN 0.104 nan 8.230 nan 0.000 0.435 200 E N -0.979 119.154 120.200 -0.113 0.000 2.051 200 E HA -0.232 4.130 4.350 0.020 0.000 0.192 200 E C 2.159 178.683 176.600 -0.126 0.000 0.991 200 E CA 1.237 57.573 56.400 -0.106 0.000 0.799 200 E CB -0.115 29.554 29.700 -0.052 0.000 0.748 200 E HN 0.522 nan 8.360 nan 0.000 0.449 201 Q N 0.112 119.851 119.800 -0.102 0.000 2.084 201 Q HA -0.149 4.203 4.340 0.020 0.000 0.202 201 Q C 2.222 178.142 176.000 -0.134 0.000 0.978 201 Q CA 1.496 57.249 55.803 -0.083 0.000 0.844 201 Q CB -0.495 28.217 28.738 -0.043 0.000 0.898 201 Q HN 0.273 nan 8.270 nan 0.000 0.426 202 A N 0.772 123.449 122.820 -0.238 0.000 1.902 202 A HA -0.145 4.186 4.320 0.020 0.000 0.217 202 A C 2.298 179.508 177.584 -0.624 0.000 1.181 202 A CA 1.206 53.002 52.037 -0.403 0.000 0.623 202 A CB -0.771 17.875 19.000 -0.591 0.000 0.818 202 A HN 0.318 nan 8.150 nan 0.000 0.443 203 L N -0.262 120.547 121.223 -0.690 0.000 2.083 203 L HA -0.199 4.153 4.340 0.020 0.000 0.209 203 L C 2.212 179.019 176.870 -0.104 0.000 1.083 203 L CA 1.200 55.809 54.840 -0.384 0.000 0.752 203 L CB -0.481 41.434 42.059 -0.240 0.000 0.899 203 L HN 0.358 nan 8.230 nan 0.000 0.433 204 N N -0.410 118.231 118.700 -0.099 0.000 2.250 204 N HA -0.095 4.657 4.740 0.020 0.000 0.181 204 N C 1.381 176.892 175.510 0.002 0.000 1.017 204 N CA 1.049 54.080 53.050 -0.031 0.000 0.866 204 N CB -0.150 38.317 38.487 -0.034 0.000 0.985 204 N HN 0.317 nan 8.380 nan 0.000 0.429 205 N N -0.449 118.253 118.700 0.002 0.000 2.382 205 N HA 0.223 4.975 4.740 0.020 0.000 0.200 205 N C 1.306 176.864 175.510 0.080 0.000 1.122 205 N CA 0.394 53.463 53.050 0.032 0.000 0.870 205 N CB -0.001 38.497 38.487 0.018 0.000 1.176 205 N HN 0.077 nan 8.380 nan 0.000 0.474 206 A N 1.647 124.552 122.820 0.142 0.000 1.855 206 A HA -0.108 4.224 4.320 0.020 0.000 0.215 206 A C 2.111 179.864 177.584 0.281 0.000 1.191 206 A CA 1.470 53.664 52.037 0.261 0.000 0.613 206 A CB -0.435 18.829 19.000 0.440 0.000 0.829 206 A HN 0.202 nan 8.150 nan 0.000 0.442 207 K N -0.094 120.475 120.400 0.281 0.000 2.044 207 K HA -0.101 4.230 4.320 0.020 0.000 0.210 207 K C -1.416 175.278 176.600 0.158 0.000 1.049 207 K CA 1.326 57.750 56.287 0.228 0.000 0.927 207 K CB -0.798 31.812 32.500 0.184 0.000 0.713 207 K HN 0.383 nan 8.250 nan 0.000 0.443 208 P HA 0.012 nan 4.420 nan 0.000 0.226 208 P C -0.474 176.812 177.300 -0.024 0.000 1.783 208 P CA 0.428 63.552 63.100 0.040 0.000 0.980 208 P CB 0.621 32.341 31.700 0.032 0.000 1.967 209 L N 0.032 121.204 121.223 -0.086 0.000 3.503 209 L HA 0.355 4.707 4.340 0.020 0.000 0.327 209 L C -0.100 176.417 176.870 -0.588 0.000 1.108 209 L CA 0.596 55.215 54.840 -0.369 0.000 1.214 209 L CB 0.303 42.057 42.059 -0.509 0.000 1.806 209 L HN -0.064 nan 8.230 nan 0.000 0.610 210 Y N 0.000 120.322 120.300 0.036 0.000 2.660 210 Y HA 0.000 4.562 4.550 0.020 0.000 0.201 210 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 210 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 210 Y HN 0.000 nan 8.280 nan 0.000 0.758