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 2afr_1_A DATA FIRST_RESID 6 DATA SEQUENCE QITNLGRNIE NKSFSIIDEE AGPHSFAQEE WEVVRRIIHA TADFDYKNIT DATA SEQUENCE KIHPQAIDSG IQALKKGCPI VCDVQMILSG LNPERLKVYG CKTYCFISDE DATA SEQUENCE DVIENAKRKN STRAIESIQK ANSFNLLNES IIVIGNAPTA LLEIEKLIRQ DATA SEQUENCE EGIKPALIVG VPVGFVSAKE SKESILKLEY YNVTSIPYIL TMGRKGGSTI DATA SEQUENCE AVAILHALLL LSSKRG 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.966 176.000 -0.056 0.000 1.003 6 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 6 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 7 I N 1.292 121.832 120.570 -0.050 0.000 2.793 7 I HA 0.256 4.426 4.170 0.000 0.000 0.295 7 I C -1.109 174.982 176.117 -0.042 0.000 1.610 7 I CA -0.484 60.787 61.300 -0.048 0.000 0.986 7 I CB 2.201 40.166 38.000 -0.059 0.000 1.402 7 I HN 0.282 nan 8.210 nan 0.000 0.500 8 T N 1.426 115.957 114.554 -0.039 0.000 2.788 8 T HA 0.285 4.635 4.350 0.000 0.000 0.280 8 T C 0.858 175.536 174.700 -0.037 0.000 0.984 8 T CA -0.433 61.647 62.100 -0.034 0.000 0.972 8 T CB 0.799 69.650 68.868 -0.029 0.000 1.039 8 T HN 0.625 nan 8.240 nan 0.000 0.530 9 N N -0.216 118.466 118.700 -0.031 0.000 2.106 9 N HA -0.084 4.656 4.740 0.000 0.000 0.188 9 N C 1.762 177.251 175.510 -0.034 0.000 1.029 9 N CA 0.912 53.944 53.050 -0.031 0.000 0.848 9 N CB -0.653 37.820 38.487 -0.023 0.000 1.007 9 N HN 0.549 nan 8.380 nan 0.000 0.423 10 L N 1.436 122.641 121.223 -0.030 0.000 2.079 10 L HA -0.019 4.322 4.340 0.000 0.000 0.210 10 L C 2.044 178.890 176.870 -0.039 0.000 1.081 10 L CA 1.741 56.563 54.840 -0.029 0.000 0.752 10 L CB -1.169 40.877 42.059 -0.023 0.000 0.896 10 L HN 0.097 nan 8.230 nan 0.000 0.433 11 G N -0.620 108.154 108.800 -0.043 0.000 2.480 11 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 11 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 11 G C 1.750 176.602 174.900 -0.080 0.000 1.200 11 G CA 0.765 45.833 45.100 -0.054 0.000 0.782 11 G HN 0.391 nan 8.290 nan 0.000 0.554 12 R N 0.242 120.692 120.500 -0.082 0.000 2.091 12 R HA -0.101 4.239 4.340 0.000 0.000 0.238 12 R C 2.503 178.735 176.300 -0.113 0.000 1.136 12 R CA 1.418 57.453 56.100 -0.108 0.000 0.959 12 R CB -0.374 29.878 30.300 -0.079 0.000 0.856 12 R HN 0.280 nan 8.270 nan 0.000 0.437 13 N N 0.648 119.303 118.700 -0.075 0.000 2.104 13 N HA -0.145 4.595 4.740 0.000 0.000 0.190 13 N C 1.717 177.184 175.510 -0.072 0.000 1.024 13 N CA 1.110 54.123 53.050 -0.061 0.000 0.853 13 N CB -0.217 38.247 38.487 -0.037 0.000 1.008 13 N HN 0.140 nan 8.380 nan 0.000 0.424 14 I N 1.240 121.766 120.570 -0.073 0.000 2.202 14 I HA -0.172 3.998 4.170 0.000 0.000 0.242 14 I C 2.284 178.330 176.117 -0.118 0.000 1.091 14 I CA 1.056 62.317 61.300 -0.064 0.000 1.368 14 I CB -1.141 36.833 38.000 -0.043 0.000 1.058 14 I HN 0.307 nan 8.210 nan 0.000 0.410 15 E N 1.161 121.233 120.200 -0.214 0.000 2.031 15 E HA -0.236 4.114 4.350 0.000 0.000 0.193 15 E C 1.948 178.178 176.600 -0.616 0.000 0.994 15 E CA 1.364 57.468 56.400 -0.494 0.000 0.800 15 E CB 0.082 29.429 29.700 -0.588 0.000 0.752 15 E HN 0.430 nan 8.360 nan 0.000 0.447 16 N N 0.869 119.349 118.700 -0.366 0.000 2.104 16 N HA -0.201 4.539 4.740 0.000 0.000 0.190 16 N C 1.765 177.230 175.510 -0.075 0.000 1.024 16 N CA 1.250 54.181 53.050 -0.197 0.000 0.853 16 N CB -0.361 38.072 38.487 -0.090 0.000 1.008 16 N HN 0.056 nan 8.380 nan 0.000 0.424 17 K N 1.231 121.594 120.400 -0.062 0.000 2.097 17 K HA 0.095 4.415 4.320 0.000 0.000 0.205 17 K C 1.983 178.615 176.600 0.053 0.000 1.050 17 K CA 1.095 57.387 56.287 0.008 0.000 0.938 17 K CB -0.307 32.196 32.500 0.005 0.000 0.718 17 K HN -0.011 nan 8.250 nan 0.000 0.442 18 S N 0.044 115.757 115.700 0.022 0.000 2.355 18 S HA -0.004 4.466 4.470 0.000 0.000 0.222 18 S C 1.773 176.547 174.600 0.289 0.000 1.031 18 S CA 1.207 59.490 58.200 0.138 0.000 0.993 18 S CB -0.478 62.825 63.200 0.172 0.000 0.859 18 S HN 0.337 nan 8.310 nan 0.000 0.453 19 F N 1.897 121.867 119.950 0.034 0.000 2.202 19 F HA -0.142 4.386 4.527 0.000 0.000 0.301 19 F C 2.714 178.579 175.800 0.109 0.000 1.082 19 F CA 0.512 58.529 58.000 0.029 0.000 1.313 19 F CB -0.288 38.690 39.000 -0.037 0.000 1.024 19 F HN 0.200 nan 8.300 nan 0.000 0.495 20 S N 0.668 116.539 115.700 0.285 0.000 2.383 20 S HA -0.112 4.358 4.470 0.000 0.000 0.227 20 S C 1.835 176.563 174.600 0.212 0.000 1.026 20 S CA 0.849 59.177 58.200 0.213 0.000 0.981 20 S CB -0.303 62.982 63.200 0.142 0.000 0.818 20 S HN 0.289 nan 8.310 nan 0.000 0.472 21 I N 1.268 121.968 120.570 0.216 0.000 2.315 21 I HA -0.134 4.036 4.170 0.000 0.000 0.248 21 I C 1.987 178.290 176.117 0.309 0.000 1.117 21 I CA 1.060 62.493 61.300 0.220 0.000 1.404 21 I CB -0.370 37.752 38.000 0.202 0.000 1.071 21 I HN 0.244 nan 8.210 nan 0.000 0.419 22 I N 0.695 121.482 120.570 0.362 0.000 2.179 22 I HA -0.288 3.882 4.170 0.000 0.000 0.242 22 I C 2.138 178.560 176.117 0.508 0.000 1.088 22 I CA 1.361 62.946 61.300 0.474 0.000 1.357 22 I CB -0.568 37.611 38.000 0.297 0.000 1.051 22 I HN 0.224 nan 8.210 nan 0.000 0.409 23 D N 0.719 121.378 120.400 0.432 0.000 2.104 23 D HA -0.232 4.408 4.640 0.000 0.000 0.194 23 D C 2.067 178.523 176.300 0.261 0.000 0.994 23 D CA 1.231 55.480 54.000 0.416 0.000 0.830 23 D CB -0.391 40.611 40.800 0.337 0.000 0.959 23 D HN 0.335 nan 8.370 nan 0.000 0.452 24 E N 0.693 121.016 120.200 0.205 0.000 2.150 24 E HA -0.169 4.181 4.350 0.000 0.000 0.193 24 E C 1.778 178.432 176.600 0.089 0.000 0.985 24 E CA 0.745 57.218 56.400 0.122 0.000 0.814 24 E CB 0.159 29.921 29.700 0.103 0.000 0.752 24 E HN 0.368 nan 8.360 nan 0.000 0.466 25 E N -0.644 119.627 120.200 0.119 0.000 2.190 25 E HA 0.016 4.366 4.350 0.000 0.000 0.191 25 E C 1.891 178.415 176.600 -0.127 0.000 0.978 25 E CA 0.565 56.934 56.400 -0.052 0.000 0.839 25 E CB 0.060 29.686 29.700 -0.124 0.000 0.787 25 E HN 0.235 nan 8.360 nan 0.000 0.473 26 A N 0.975 123.902 122.820 0.178 0.000 1.940 26 A HA 0.056 4.377 4.320 0.000 0.000 0.219 26 A C 1.504 179.180 177.584 0.154 0.000 1.176 26 A CA 1.651 53.875 52.037 0.312 0.000 0.631 26 A CB -1.050 18.349 19.000 0.665 0.000 0.814 26 A HN 0.472 nan 8.150 nan 0.000 0.446 27 G N -0.866 107.990 108.800 0.093 0.000 2.525 27 G HA2 -0.169 3.791 3.960 0.000 0.000 0.248 27 G HA3 -0.169 3.791 3.960 0.000 0.000 0.248 27 G C -2.326 172.561 174.900 -0.020 0.000 1.238 27 G CA -0.107 45.005 45.100 0.019 0.000 0.926 27 G HN 0.752 nan 8.290 nan 0.000 0.574 28 P HA 0.453 nan 4.420 nan 0.000 0.276 28 P C -0.585 176.673 177.300 -0.070 0.000 1.230 28 P CA 0.811 63.822 63.100 -0.148 0.000 0.776 28 P CB 0.883 32.522 31.700 -0.103 0.000 0.888 29 H N -1.481 117.520 119.070 -0.116 0.000 3.008 29 H HA 0.519 5.076 4.556 0.000 0.000 0.354 29 H C -0.323 174.938 175.328 -0.111 0.000 1.252 29 H CA -0.932 55.084 56.048 -0.053 0.000 1.117 29 H CB 0.471 30.265 29.762 0.052 0.000 1.857 29 H HN 0.165 nan 8.280 nan 0.000 0.547 30 S N 0.393 116.074 115.700 -0.031 0.000 2.526 30 S HA 0.329 4.799 4.470 0.000 0.000 0.247 30 S C -0.827 173.667 174.600 -0.177 0.000 1.076 30 S CA -0.674 57.435 58.200 -0.152 0.000 1.105 30 S CB -1.147 61.926 63.200 -0.212 0.000 0.793 30 S HN 0.357 nan 8.310 nan 0.000 0.458 31 F N 1.933 122.116 119.950 0.388 0.000 2.422 31 F HA 0.713 5.241 4.527 0.000 0.000 0.333 31 F C 0.899 176.850 175.800 0.253 0.000 1.095 31 F CA -0.945 57.237 58.000 0.303 0.000 1.038 31 F CB 1.018 40.229 39.000 0.352 0.000 1.156 31 F HN 0.277 nan 8.300 nan 0.000 0.483 32 A N 2.319 125.350 122.820 0.352 0.000 2.327 32 A HA 0.145 4.465 4.320 0.000 0.000 0.255 32 A C 1.386 179.144 177.584 0.290 0.000 1.099 32 A CA -0.239 51.938 52.037 0.233 0.000 0.801 32 A CB 0.324 19.418 19.000 0.156 0.000 1.062 32 A HN 0.956 nan 8.150 nan 0.000 0.496 33 Q N -0.219 119.708 119.800 0.211 0.000 2.029 33 Q HA -0.259 4.082 4.340 0.000 0.000 0.209 33 Q C 1.684 177.807 176.000 0.204 0.000 0.999 33 Q CA 2.650 58.584 55.803 0.219 0.000 0.857 33 Q CB -0.225 28.597 28.738 0.140 0.000 0.926 33 Q HN 0.884 nan 8.270 nan 0.000 0.415 34 E N -0.495 119.787 120.200 0.137 0.000 2.085 34 E HA -0.208 4.143 4.350 0.000 0.000 0.194 34 E C 2.019 178.663 176.600 0.074 0.000 0.994 34 E CA 1.247 57.699 56.400 0.087 0.000 0.801 34 E CB 0.011 29.752 29.700 0.068 0.000 0.743 34 E HN 0.446 nan 8.360 nan 0.000 0.453 35 E N 0.436 120.720 120.200 0.140 0.000 2.077 35 E HA -0.215 4.136 4.350 0.000 0.000 0.193 35 E C 1.839 178.447 176.600 0.014 0.000 0.989 35 E CA 0.768 57.250 56.400 0.136 0.000 0.800 35 E CB -0.652 29.250 29.700 0.336 0.000 0.746 35 E HN 0.529 nan 8.360 nan 0.000 0.452 36 W N 2.239 123.492 121.300 -0.078 0.000 2.374 36 W HA -0.173 4.487 4.660 0.000 0.000 0.288 36 W C 1.433 177.793 176.519 -0.265 0.000 1.218 36 W CA 1.223 58.423 57.345 -0.240 0.000 1.245 36 W CB 0.169 29.579 29.460 -0.084 0.000 1.126 36 W HN 0.155 nan 8.180 nan 0.000 0.545 37 E N -0.091 119.955 120.200 -0.257 0.000 2.153 37 E HA -0.193 4.157 4.350 0.000 0.000 0.194 37 E C 2.072 178.400 176.600 -0.453 0.000 0.988 37 E CA 1.339 57.513 56.400 -0.378 0.000 0.811 37 E CB -0.213 29.386 29.700 -0.167 0.000 0.746 37 E HN 0.153 nan 8.360 nan 0.000 0.466 38 V N 0.614 120.311 119.914 -0.361 0.000 2.302 38 V HA -0.194 3.927 4.120 0.000 0.000 0.243 38 V C 2.340 178.145 176.094 -0.481 0.000 1.036 38 V CA 1.122 63.225 62.300 -0.328 0.000 1.020 38 V CB -0.221 31.480 31.823 -0.204 0.000 0.657 38 V HN 0.102 nan 8.190 nan 0.000 0.453 39 V N 0.352 119.873 119.914 -0.654 0.000 2.332 39 V HA -0.305 3.816 4.120 0.000 0.000 0.248 39 V C 2.544 178.090 176.094 -0.913 0.000 1.055 39 V CA 2.514 64.342 62.300 -0.786 0.000 1.038 39 V CB -0.883 30.276 31.823 -1.107 0.000 0.651 39 V HN 0.510 nan 8.190 nan 0.000 0.450 40 R N 0.037 119.740 120.500 -1.329 0.000 2.105 40 R HA -0.225 4.116 4.340 0.000 0.000 0.239 40 R C 2.428 178.287 176.300 -0.734 0.000 1.135 40 R CA 1.787 57.171 56.100 -1.194 0.000 0.967 40 R CB -0.195 29.257 30.300 -1.414 0.000 0.861 40 R HN 0.348 nan 8.270 nan 0.000 0.442 41 R N 0.654 120.769 120.500 -0.642 0.000 2.092 41 R HA 0.001 4.342 4.340 0.000 0.000 0.231 41 R C 1.997 178.154 176.300 -0.237 0.000 1.119 41 R CA 1.476 57.357 56.100 -0.366 0.000 0.970 41 R CB -0.314 29.816 30.300 -0.284 0.000 0.864 41 R HN 0.317 nan 8.270 nan 0.000 0.440 42 I N -0.226 120.136 120.570 -0.346 0.000 2.252 42 I HA -0.234 3.936 4.170 0.000 0.000 0.245 42 I C 1.943 177.828 176.117 -0.387 0.000 1.102 42 I CA 1.225 62.292 61.300 -0.389 0.000 1.385 42 I CB -0.228 37.498 38.000 -0.456 0.000 1.064 42 I HN 0.131 nan 8.210 nan 0.000 0.414 43 I N 0.097 120.463 120.570 -0.340 0.000 2.361 43 I HA -0.318 3.852 4.170 0.000 0.000 0.251 43 I C 2.654 178.622 176.117 -0.249 0.000 1.133 43 I CA 1.232 62.343 61.300 -0.315 0.000 1.413 43 I CB -0.659 37.105 38.000 -0.395 0.000 1.073 43 I HN 0.390 nan 8.210 nan 0.000 0.424 44 H N 1.393 120.320 119.070 -0.238 0.000 2.428 44 H HA -0.022 4.534 4.556 0.000 0.000 0.296 44 H C 2.101 177.378 175.328 -0.085 0.000 1.062 44 H CA 1.446 57.444 56.048 -0.085 0.000 1.350 44 H CB 0.426 30.256 29.762 0.114 0.000 1.403 44 H HN 0.323 nan 8.280 nan 0.000 0.533 45 A N 0.210 122.926 122.820 -0.174 0.000 2.169 45 A HA -0.025 4.295 4.320 0.000 0.000 0.212 45 A C 2.165 179.623 177.584 -0.211 0.000 1.153 45 A CA 1.281 53.194 52.037 -0.208 0.000 0.756 45 A CB -0.324 18.592 19.000 -0.140 0.000 0.813 45 A HN 0.614 nan 8.150 nan 0.000 0.471 46 T N -6.123 108.301 114.554 -0.218 0.000 2.975 46 T HA 0.477 4.827 4.350 0.000 0.000 0.261 46 T C 0.962 175.597 174.700 -0.108 0.000 0.984 46 T CA 1.072 63.084 62.100 -0.147 0.000 0.911 46 T CB 0.110 68.897 68.868 -0.136 0.000 1.127 46 T HN 1.658 nan 8.240 nan 0.000 0.514 47 A N 1.229 123.945 122.820 -0.175 0.000 2.826 47 A HA -0.139 4.181 4.320 0.000 0.000 0.274 47 A C 0.169 177.672 177.584 -0.134 0.000 1.443 47 A CA 1.055 52.988 52.037 -0.173 0.000 0.833 47 A CB -2.340 16.615 19.000 -0.074 0.000 1.023 47 A HN 0.644 nan 8.150 nan 0.000 0.600 48 D N -1.297 119.035 120.400 -0.113 0.000 2.464 48 D HA 0.595 5.235 4.640 0.000 0.000 0.243 48 D C 0.553 176.884 176.300 0.051 0.000 1.104 48 D CA -0.700 53.336 54.000 0.060 0.000 0.883 48 D CB -0.127 40.818 40.800 0.242 0.000 1.050 48 D HN 0.166 nan 8.370 nan 0.000 0.524 49 F N 1.158 121.191 119.950 0.139 0.000 2.408 49 F HA -0.088 4.439 4.527 0.000 0.000 0.300 49 F C 2.083 177.956 175.800 0.121 0.000 1.090 49 F CA 0.459 58.543 58.000 0.141 0.000 1.427 49 F CB -0.006 39.071 39.000 0.127 0.000 1.070 49 F HN 0.342 nan 8.300 nan 0.000 0.549 50 D N -0.431 120.083 120.400 0.190 0.000 2.221 50 D HA -0.252 4.388 4.640 0.000 0.000 0.204 50 D C 1.848 178.119 176.300 -0.047 0.000 0.982 50 D CA 1.377 55.396 54.000 0.032 0.000 0.857 50 D CB -0.308 40.431 40.800 -0.102 0.000 0.934 50 D HN 0.370 nan 8.370 nan 0.000 0.475 51 Y N 0.433 120.764 120.300 0.051 0.000 2.483 51 Y HA -0.060 4.491 4.550 0.000 0.000 0.291 51 Y C 2.335 178.271 175.900 0.061 0.000 1.143 51 Y CA 0.950 59.059 58.100 0.015 0.000 1.289 51 Y CB -0.117 38.299 38.460 -0.073 0.000 0.983 51 Y HN -0.035 nan 8.280 nan 0.000 0.556 52 K N 0.648 121.201 120.400 0.255 0.000 2.211 52 K HA -0.161 4.159 4.320 0.000 0.000 0.203 52 K C 0.848 177.701 176.600 0.422 0.000 1.050 52 K CA 1.734 58.236 56.287 0.358 0.000 0.945 52 K CB -0.163 32.615 32.500 0.463 0.000 0.732 52 K HN 0.474 nan 8.250 nan 0.000 0.451 53 N N 0.101 118.958 118.700 0.261 0.000 2.388 53 N HA 0.063 4.803 4.740 0.000 0.000 0.176 53 N C 1.532 177.131 175.510 0.148 0.000 1.062 53 N CA 0.521 53.690 53.050 0.198 0.000 0.895 53 N CB 0.337 38.896 38.487 0.119 0.000 1.018 53 N HN 0.292 nan 8.380 nan 0.000 0.456 54 I N -2.887 117.747 120.570 0.107 0.000 4.070 54 I HA 0.254 4.424 4.170 0.000 0.000 0.328 54 I C -0.306 175.892 176.117 0.136 0.000 1.298 54 I CA 0.026 61.364 61.300 0.065 0.000 1.173 54 I CB 0.280 38.243 38.000 -0.061 0.000 1.051 54 I HN -0.252 nan 8.210 nan 0.000 0.409 55 T N 3.773 118.459 114.554 0.219 0.000 2.779 55 T HA 0.287 4.638 4.350 0.000 0.000 0.296 55 T C -0.158 174.740 174.700 0.331 0.000 0.938 55 T CA 0.007 62.248 62.100 0.234 0.000 1.119 55 T CB 0.558 69.513 68.868 0.145 0.000 0.891 55 T HN 0.238 nan 8.240 nan 0.000 0.526 56 K N 3.595 124.165 120.400 0.283 0.000 2.358 56 K HA 0.534 4.855 4.320 0.000 0.000 0.260 56 K C -0.667 176.159 176.600 0.376 0.000 0.956 56 K CA -0.548 55.940 56.287 0.334 0.000 0.834 56 K CB 1.762 34.430 32.500 0.280 0.000 1.102 56 K HN 0.519 nan 8.250 nan 0.000 0.431 57 I N 2.786 123.559 120.570 0.338 0.000 2.389 57 I HA 0.141 4.311 4.170 0.000 0.000 0.288 57 I C 0.142 176.313 176.117 0.091 0.000 0.999 57 I CA -0.925 60.509 61.300 0.223 0.000 1.129 57 I CB 1.167 39.294 38.000 0.211 0.000 1.288 57 I HN 0.570 nan 8.210 nan 0.000 0.444 58 H N 8.531 127.439 119.070 -0.269 0.000 2.848 58 H HA 0.125 4.681 4.556 0.000 0.000 0.341 58 H C -1.941 173.278 175.328 -0.181 0.000 1.060 58 H CA -1.308 54.473 56.048 -0.446 0.000 1.444 58 H CB 1.691 30.883 29.762 -0.949 0.000 1.446 58 H HN 0.349 nan 8.280 nan 0.000 0.583 59 P HA -0.211 nan 4.420 nan 0.000 0.218 59 P C 0.954 178.319 177.300 0.109 0.000 1.154 59 P CA 1.536 64.608 63.100 -0.047 0.000 0.872 59 P CB 0.378 31.986 31.700 -0.154 0.000 0.790 60 Q N -1.684 118.309 119.800 0.322 0.000 2.360 60 Q HA 0.220 4.561 4.340 0.000 0.000 0.202 60 Q C 1.939 177.972 176.000 0.055 0.000 0.915 60 Q CA 0.634 56.530 55.803 0.155 0.000 0.943 60 Q CB -0.930 27.879 28.738 0.119 0.000 1.064 60 Q HN 0.174 nan 8.270 nan 0.000 0.511 61 A N 1.936 124.793 122.820 0.062 0.000 1.859 61 A HA -0.211 4.109 4.320 0.000 0.000 0.218 61 A C 2.132 179.718 177.584 0.004 0.000 1.209 61 A CA 1.568 53.593 52.037 -0.021 0.000 0.639 61 A CB -0.819 18.176 19.000 -0.009 0.000 0.835 61 A HN 0.331 nan 8.150 nan 0.000 0.450 62 I N -0.350 120.236 120.570 0.026 0.000 2.208 62 I HA -0.263 3.908 4.170 0.000 0.000 0.245 62 I C 2.019 178.148 176.117 0.020 0.000 1.097 62 I CA 1.598 62.913 61.300 0.025 0.000 1.363 62 I CB -0.600 37.420 38.000 0.033 0.000 1.051 62 I HN 0.338 nan 8.210 nan 0.000 0.413 63 D N 0.670 121.082 120.400 0.021 0.000 2.084 63 D HA -0.130 4.510 4.640 0.000 0.000 0.194 63 D C 2.388 178.689 176.300 0.001 0.000 0.990 63 D CA 1.547 55.555 54.000 0.013 0.000 0.826 63 D CB -0.126 40.684 40.800 0.017 0.000 0.971 63 D HN 0.210 nan 8.370 nan 0.000 0.453 64 S N 0.231 115.927 115.700 -0.007 0.000 2.382 64 S HA -0.079 4.392 4.470 0.000 0.000 0.228 64 S C 2.063 176.658 174.600 -0.008 0.000 1.027 64 S CA 1.075 59.265 58.200 -0.017 0.000 0.991 64 S CB -0.502 62.675 63.200 -0.039 0.000 0.823 64 S HN 0.387 nan 8.310 nan 0.000 0.469 65 G N 2.816 111.616 108.800 -0.000 0.000 2.459 65 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 65 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 65 G C 1.293 176.207 174.900 0.023 0.000 1.183 65 G CA 0.883 45.992 45.100 0.015 0.000 0.776 65 G HN 0.387 nan 8.290 nan 0.000 0.552 66 I N 1.282 121.864 120.570 0.019 0.000 2.127 66 I HA -0.207 3.963 4.170 0.000 0.000 0.241 66 I C 3.431 179.527 176.117 -0.035 0.000 1.075 66 I CA 2.028 63.337 61.300 0.015 0.000 1.334 66 I CB -1.715 36.291 38.000 0.011 0.000 1.040 66 I HN 0.437 nan 8.210 nan 0.000 0.405 67 Q N 0.988 120.766 119.800 -0.037 0.000 2.077 67 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 67 Q C 2.507 178.471 176.000 -0.061 0.000 0.989 67 Q CA 2.646 58.414 55.803 -0.057 0.000 0.853 67 Q CB -1.318 27.398 28.738 -0.035 0.000 0.907 67 Q HN 0.648 nan 8.270 nan 0.000 0.418 68 A N 0.409 123.214 122.820 -0.026 0.000 1.883 68 A HA -0.025 4.296 4.320 0.000 0.000 0.217 68 A C 2.458 180.042 177.584 -0.000 0.000 1.186 68 A CA 1.595 53.629 52.037 -0.006 0.000 0.624 68 A CB -0.465 18.544 19.000 0.015 0.000 0.822 68 A HN 0.627 nan 8.150 nan 0.000 0.444 69 L N -0.576 120.660 121.223 0.021 0.000 2.017 69 L HA -0.217 4.123 4.340 0.000 0.000 0.208 69 L C 2.533 179.334 176.870 -0.116 0.000 1.073 69 L CA 1.491 56.397 54.840 0.110 0.000 0.745 69 L CB -0.549 41.676 42.059 0.277 0.000 0.894 69 L HN 0.255 nan 8.230 nan 0.000 0.432 70 K N 0.887 121.022 120.400 -0.441 0.000 2.113 70 K HA -0.199 4.122 4.320 0.000 0.000 0.208 70 K C 1.797 178.201 176.600 -0.327 0.000 1.047 70 K CA 1.490 57.347 56.287 -0.716 0.000 0.928 70 K CB -0.349 31.886 32.500 -0.442 0.000 0.716 70 K HN 0.407 nan 8.250 nan 0.000 0.446 71 K N -0.209 120.100 120.400 -0.151 0.000 2.487 71 K HA 0.054 4.374 4.320 0.000 0.000 0.192 71 K C 0.701 177.300 176.600 -0.002 0.000 1.027 71 K CA 0.448 56.699 56.287 -0.061 0.000 1.054 71 K CB 0.162 32.641 32.500 -0.035 0.000 0.824 71 K HN 0.314 nan 8.250 nan 0.000 0.510 72 G N 2.524 111.344 108.800 0.034 0.000 2.221 72 G HA2 -0.327 3.633 3.960 0.000 0.000 0.265 72 G HA3 -0.327 3.633 3.960 0.000 0.000 0.265 72 G C 0.488 175.439 174.900 0.084 0.000 1.041 72 G CA 0.165 45.319 45.100 0.091 0.000 0.807 72 G HN 0.511 nan 8.290 nan 0.000 0.502 73 C N -0.767 118.578 119.300 0.076 0.000 2.745 73 C HA 0.679 5.139 4.460 0.000 0.000 0.387 73 C C -0.725 174.337 174.990 0.121 0.000 1.312 73 C CA -1.341 57.726 59.018 0.082 0.000 2.204 73 C CB 0.921 28.699 27.740 0.063 0.000 2.686 73 C HN 0.525 nan 8.230 nan 0.000 0.705 74 P HA 0.419 nan 4.420 nan 0.000 0.278 74 P C -0.929 176.491 177.300 0.199 0.000 1.238 74 P CA -0.019 63.236 63.100 0.259 0.000 0.794 74 P CB 0.664 32.531 31.700 0.279 0.000 0.955 75 I N 2.345 123.044 120.570 0.215 0.000 2.390 75 I HA 0.203 4.373 4.170 0.000 0.000 0.283 75 I C -0.145 176.074 176.117 0.170 0.000 1.016 75 I CA -1.036 60.345 61.300 0.135 0.000 1.151 75 I CB 1.806 39.846 38.000 0.067 0.000 1.293 75 I HN -0.027 nan 8.210 nan 0.000 0.458 76 V N 5.651 125.653 119.914 0.147 0.000 2.364 76 V HA 0.266 4.387 4.120 0.000 0.000 0.272 76 V C -0.017 176.121 176.094 0.073 0.000 1.036 76 V CA -0.367 62.014 62.300 0.135 0.000 0.880 76 V CB 0.958 32.858 31.823 0.129 0.000 0.991 76 V HN 0.773 nan 8.190 nan 0.000 0.460 77 C N 4.383 123.707 119.300 0.040 0.000 2.411 77 C HA 0.394 4.854 4.460 0.000 0.000 0.330 77 C C 1.556 176.556 174.990 0.017 0.000 1.224 77 C CA -0.653 58.373 59.018 0.014 0.000 1.770 77 C CB 1.455 29.185 27.740 -0.016 0.000 2.297 77 C HN 0.962 nan 8.230 nan 0.000 0.507 78 D N 1.017 121.431 120.400 0.023 0.000 2.194 78 D HA -0.052 4.588 4.640 0.000 0.000 0.204 78 D C 0.369 176.681 176.300 0.021 0.000 0.964 78 D CA 1.058 55.077 54.000 0.032 0.000 0.846 78 D CB 0.116 40.934 40.800 0.031 0.000 0.962 78 D HN 0.320 nan 8.370 nan 0.000 0.490 79 V N 0.829 120.745 119.914 0.004 0.000 2.823 79 V HA 0.102 4.222 4.120 0.000 0.000 0.312 79 V C 0.909 176.992 176.094 -0.017 0.000 1.072 79 V CA -0.708 61.591 62.300 -0.002 0.000 0.937 79 V CB 1.965 33.787 31.823 -0.002 0.000 1.013 79 V HN -0.102 nan 8.190 nan 0.000 0.430 80 Q N 2.709 122.498 119.800 -0.017 0.000 2.124 80 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 80 Q C 1.906 177.888 176.000 -0.031 0.000 0.977 80 Q CA 2.116 57.902 55.803 -0.028 0.000 0.850 80 Q CB -0.328 28.397 28.738 -0.020 0.000 0.901 80 Q HN 0.752 nan 8.270 nan 0.000 0.429 81 M N -0.796 118.789 119.600 -0.025 0.000 2.149 81 M HA -0.185 4.295 4.480 0.000 0.000 0.261 81 M C 1.638 177.914 176.300 -0.041 0.000 1.064 81 M CA 1.338 56.621 55.300 -0.029 0.000 1.102 81 M CB -0.104 32.481 32.600 -0.024 0.000 1.369 81 M HN 0.313 nan 8.290 nan 0.000 0.408 82 I N -0.088 120.455 120.570 -0.045 0.000 2.127 82 I HA -0.361 3.809 4.170 0.000 0.000 0.241 82 I C 2.153 178.231 176.117 -0.064 0.000 1.075 82 I CA 1.356 62.619 61.300 -0.062 0.000 1.334 82 I CB -0.531 37.436 38.000 -0.054 0.000 1.040 82 I HN 0.332 nan 8.210 nan 0.000 0.405 83 L N 0.085 121.275 121.223 -0.055 0.000 2.012 83 L HA -0.220 4.120 4.340 0.000 0.000 0.210 83 L C 2.520 179.364 176.870 -0.043 0.000 1.073 83 L CA 1.374 56.181 54.840 -0.055 0.000 0.748 83 L CB -0.707 41.312 42.059 -0.067 0.000 0.891 83 L HN 0.188 nan 8.230 nan 0.000 0.431 84 S N -0.107 115.570 115.700 -0.038 0.000 2.571 84 S HA -0.102 4.369 4.470 0.000 0.000 0.245 84 S C 1.636 176.227 174.600 -0.015 0.000 0.976 84 S CA 0.967 59.151 58.200 -0.027 0.000 0.954 84 S CB -0.311 62.874 63.200 -0.025 0.000 0.756 84 S HN 0.653 nan 8.310 nan 0.000 0.535 85 G N 0.133 108.919 108.800 -0.023 0.000 2.939 85 G HA2 0.319 4.280 3.960 0.000 0.000 0.216 85 G HA3 0.319 4.280 3.960 0.000 0.000 0.216 85 G C 0.188 175.129 174.900 0.069 0.000 1.125 85 G CA -0.349 44.748 45.100 -0.004 0.000 0.766 85 G HN 0.375 nan 8.290 nan 0.000 0.541 86 L N 2.550 123.798 121.223 0.042 0.000 2.260 86 L HA 0.286 4.626 4.340 0.000 0.000 0.289 86 L C -0.568 176.343 176.870 0.069 0.000 1.057 86 L CA -0.933 53.977 54.840 0.117 0.000 0.811 86 L CB 1.057 43.131 42.059 0.024 0.000 1.184 86 L HN 0.215 nan 8.230 nan 0.000 0.429 87 N N 3.256 121.999 118.700 0.072 0.000 2.405 87 N HA 0.176 4.917 4.740 0.000 0.000 0.260 87 N C -2.155 173.335 175.510 -0.034 0.000 1.152 87 N CA -1.336 51.710 53.050 -0.008 0.000 0.948 87 N CB 0.780 39.239 38.487 -0.048 0.000 1.111 87 N HN 0.255 nan 8.380 nan 0.000 0.485 88 P HA -0.213 nan 4.420 nan 0.000 0.220 88 P C 1.352 178.614 177.300 -0.063 0.000 1.144 88 P CA 1.944 65.013 63.100 -0.053 0.000 0.800 88 P CB 0.092 31.762 31.700 -0.051 0.000 0.772 89 E N 0.445 120.606 120.200 -0.064 0.000 2.031 89 E HA -0.258 4.092 4.350 0.000 0.000 0.193 89 E C 2.144 178.684 176.600 -0.101 0.000 0.994 89 E CA 1.840 58.197 56.400 -0.072 0.000 0.800 89 E CB -1.339 28.320 29.700 -0.068 0.000 0.752 89 E HN 0.103 nan 8.360 nan 0.000 0.447 90 R N 0.080 120.507 120.500 -0.121 0.000 2.148 90 R HA 0.117 4.457 4.340 0.000 0.000 0.227 90 R C 2.244 178.397 176.300 -0.244 0.000 1.103 90 R CA 1.144 57.135 56.100 -0.183 0.000 0.983 90 R CB -0.569 29.628 30.300 -0.171 0.000 0.874 90 R HN 0.487 nan 8.270 nan 0.000 0.451 91 L N -0.115 121.015 121.223 -0.156 0.000 2.240 91 L HA 0.023 4.363 4.340 0.000 0.000 0.211 91 L C 2.357 179.171 176.870 -0.093 0.000 1.106 91 L CA 1.046 55.809 54.840 -0.129 0.000 0.793 91 L CB -0.352 41.669 42.059 -0.063 0.000 0.927 91 L HN 0.195 nan 8.230 nan 0.000 0.446 92 K N 0.318 120.669 120.400 -0.082 0.000 2.283 92 K HA -0.101 4.219 4.320 0.000 0.000 0.202 92 K C 1.916 178.500 176.600 -0.026 0.000 1.048 92 K CA 0.627 56.890 56.287 -0.041 0.000 0.948 92 K CB 0.190 32.666 32.500 -0.039 0.000 0.742 92 K HN 0.086 nan 8.250 nan 0.000 0.458 93 V N 0.634 120.490 119.914 -0.097 0.000 2.392 93 V HA -0.264 3.856 4.120 0.000 0.000 0.249 93 V C 1.682 177.871 176.094 0.158 0.000 1.059 93 V CA 1.707 63.967 62.300 -0.066 0.000 1.051 93 V CB -0.539 31.124 31.823 -0.266 0.000 0.658 93 V HN 0.398 nan 8.190 nan 0.000 0.455 94 Y N -0.895 119.404 120.300 -0.003 0.000 2.507 94 Y HA 0.386 4.936 4.550 0.001 0.000 0.263 94 Y C 2.041 177.943 175.900 0.002 0.000 1.093 94 Y CA 0.125 58.226 58.100 0.002 0.000 1.285 94 Y CB 0.677 39.140 38.460 0.005 0.000 1.115 94 Y HN 0.365 nan 8.280 nan 0.000 0.533 95 G N 0.402 109.287 108.800 0.142 0.000 2.141 95 G HA2 -0.278 3.682 3.960 0.000 0.000 0.231 95 G HA3 -0.278 3.682 3.960 0.000 0.000 0.231 95 G C 0.002 174.944 174.900 0.070 0.000 0.984 95 G CA -0.213 44.934 45.100 0.078 0.000 0.660 95 G HN 0.286 nan 8.290 nan 0.000 0.525 96 C N 1.067 120.423 119.300 0.093 0.000 2.634 96 C HA 0.455 4.915 4.460 0.000 0.000 0.417 96 C C 0.942 175.940 174.990 0.013 0.000 1.334 96 C CA 0.212 59.276 59.018 0.077 0.000 1.829 96 C CB 0.229 28.024 27.740 0.093 0.000 2.665 96 C HN 0.472 nan 8.230 nan 0.000 0.614 97 K N 1.745 122.151 120.400 0.010 0.000 2.323 97 K HA 0.475 4.795 4.320 0.000 0.000 0.259 97 K C -0.066 176.371 176.600 -0.271 0.000 0.947 97 K CA -0.116 56.079 56.287 -0.154 0.000 0.819 97 K CB 1.693 34.112 32.500 -0.135 0.000 1.109 97 K HN 0.814 nan 8.250 nan 0.000 0.429 98 T N -0.421 113.890 114.554 -0.405 0.000 2.907 98 T HA 0.529 4.879 4.350 0.000 0.000 0.284 98 T C -0.605 173.714 174.700 -0.636 0.000 1.004 98 T CA -0.485 61.422 62.100 -0.322 0.000 1.063 98 T CB 0.363 69.119 68.868 -0.186 0.000 0.992 98 T HN 0.389 nan 8.240 nan 0.000 0.483 99 Y N -0.362 119.842 120.300 -0.159 0.000 2.534 99 Y HA 0.651 5.202 4.550 0.001 0.000 0.345 99 Y C -0.257 175.386 175.900 -0.428 0.000 1.031 99 Y CA -1.336 56.546 58.100 -0.364 0.000 1.022 99 Y CB 2.067 40.287 38.460 -0.400 0.000 1.292 99 Y HN 1.066 nan 8.280 nan 0.000 0.459 100 C N 3.535 122.554 119.300 -0.469 0.000 2.833 100 C HA 0.499 4.959 4.460 0.000 0.000 0.383 100 C C -0.690 174.088 174.990 -0.354 0.000 1.058 100 C CA -0.790 58.044 59.018 -0.307 0.000 1.259 100 C CB -1.051 26.609 27.740 -0.134 0.000 1.726 100 C HN 0.876 nan 8.230 nan 0.000 0.484 101 F N 4.065 124.073 119.950 0.097 0.000 2.664 101 F HA 0.255 4.782 4.527 0.000 0.000 0.303 101 F C 1.681 177.511 175.800 0.050 0.000 1.092 101 F CA -0.257 57.792 58.000 0.082 0.000 1.305 101 F CB -0.135 38.915 39.000 0.084 0.000 1.054 101 F HN 0.551 nan 8.300 nan 0.000 0.565 102 I N 0.104 120.769 120.570 0.159 0.000 2.300 102 I HA -0.308 3.862 4.170 0.000 0.000 0.252 102 I C 1.826 177.996 176.117 0.088 0.000 1.119 102 I CA 1.719 63.082 61.300 0.105 0.000 1.384 102 I CB -0.258 37.779 38.000 0.060 0.000 1.062 102 I HN -0.049 nan 8.210 nan 0.000 0.426 103 S N -0.019 115.733 115.700 0.087 0.000 2.568 103 S HA 0.150 4.620 4.470 0.000 0.000 0.232 103 S C 0.082 174.734 174.600 0.086 0.000 0.975 103 S CA -0.524 57.718 58.200 0.070 0.000 0.949 103 S CB -0.319 62.909 63.200 0.046 0.000 0.829 103 S HN 0.352 nan 8.310 nan 0.000 0.479 104 D N 2.210 122.687 120.400 0.128 0.000 2.341 104 D HA 0.124 4.764 4.640 0.000 0.000 0.245 104 D C 1.132 177.482 176.300 0.082 0.000 1.106 104 D CA -0.225 53.852 54.000 0.129 0.000 0.905 104 D CB 0.659 41.578 40.800 0.198 0.000 1.202 104 D HN -0.021 nan 8.370 nan 0.000 0.426 105 E N 1.480 121.720 120.200 0.067 0.000 2.023 105 E HA -0.190 4.160 4.350 0.000 0.000 0.196 105 E C 1.453 178.073 176.600 0.032 0.000 1.003 105 E CA 1.261 57.687 56.400 0.044 0.000 0.809 105 E CB -0.230 29.493 29.700 0.039 0.000 0.755 105 E HN 0.596 nan 8.360 nan 0.000 0.449 106 D N 0.755 121.173 120.400 0.029 0.000 2.133 106 D HA -0.150 4.490 4.640 0.000 0.000 0.195 106 D C 2.073 178.370 176.300 -0.006 0.000 0.997 106 D CA 1.121 55.124 54.000 0.005 0.000 0.840 106 D CB -0.809 39.986 40.800 -0.008 0.000 0.947 106 D HN 0.096 nan 8.370 nan 0.000 0.452 107 V N 0.879 120.798 119.914 0.009 0.000 2.358 107 V HA -0.189 3.931 4.120 0.000 0.000 0.246 107 V C 2.763 178.866 176.094 0.015 0.000 1.047 107 V CA 1.234 63.539 62.300 0.009 0.000 1.035 107 V CB -0.429 31.426 31.823 0.053 0.000 0.658 107 V HN 0.195 nan 8.190 nan 0.000 0.452 108 I N -0.276 120.310 120.570 0.026 0.000 2.179 108 I HA -0.200 3.970 4.170 0.000 0.000 0.242 108 I C 2.662 178.786 176.117 0.011 0.000 1.088 108 I CA 1.404 62.717 61.300 0.022 0.000 1.357 108 I CB -0.443 37.572 38.000 0.026 0.000 1.051 108 I HN 0.310 nan 8.210 nan 0.000 0.409 109 E N 0.743 120.948 120.200 0.008 0.000 2.077 109 E HA -0.170 4.180 4.350 0.000 0.000 0.193 109 E C 1.879 178.476 176.600 -0.005 0.000 0.989 109 E CA 0.969 57.371 56.400 0.002 0.000 0.800 109 E CB -0.572 29.129 29.700 0.001 0.000 0.746 109 E HN 0.498 nan 8.360 nan 0.000 0.452 110 N N 0.899 119.592 118.700 -0.011 0.000 2.166 110 N HA -0.108 4.632 4.740 0.000 0.000 0.186 110 N C 1.760 177.261 175.510 -0.015 0.000 1.019 110 N CA 1.302 54.340 53.050 -0.020 0.000 0.856 110 N CB -0.146 38.320 38.487 -0.036 0.000 0.993 110 N HN 0.135 nan 8.380 nan 0.000 0.426 111 A N 1.386 124.201 122.820 -0.007 0.000 1.873 111 A HA -0.140 4.180 4.320 0.000 0.000 0.215 111 A C 2.468 180.051 177.584 -0.002 0.000 1.186 111 A CA 2.565 54.600 52.037 -0.003 0.000 0.616 111 A CB -0.870 18.134 19.000 0.005 0.000 0.823 111 A HN 0.405 nan 8.150 nan 0.000 0.442 112 K N -0.844 119.557 120.400 0.000 0.000 2.002 112 K HA -0.129 4.192 4.320 0.000 0.000 0.209 112 K C 2.488 179.086 176.600 -0.002 0.000 1.048 112 K CA 2.597 58.884 56.287 0.001 0.000 0.930 112 K CB -1.573 30.929 32.500 0.002 0.000 0.714 112 K HN 0.733 nan 8.250 nan 0.000 0.438 113 R N 1.553 122.050 120.500 -0.005 0.000 2.096 113 R HA -0.034 4.306 4.340 0.000 0.000 0.235 113 R C 2.392 178.687 176.300 -0.009 0.000 1.127 113 R CA 2.007 58.102 56.100 -0.007 0.000 0.968 113 R CB -0.791 29.503 30.300 -0.009 0.000 0.861 113 R HN 0.700 nan 8.270 nan 0.000 0.440 114 K N 0.415 120.809 120.400 -0.011 0.000 2.387 114 K HA 0.116 4.436 4.320 0.000 0.000 0.198 114 K C -0.390 176.205 176.600 -0.009 0.000 1.022 114 K CA -0.053 56.227 56.287 -0.012 0.000 1.128 114 K CB 0.477 32.967 32.500 -0.017 0.000 0.853 114 K HN 0.346 nan 8.250 nan 0.000 0.523 115 N N 1.676 120.372 118.700 -0.006 0.000 2.696 115 N HA -0.164 4.576 4.740 0.000 0.000 0.256 115 N C -0.557 174.951 175.510 -0.003 0.000 1.031 115 N CA 1.303 54.351 53.050 -0.003 0.000 0.730 115 N CB -1.339 37.146 38.487 -0.003 0.000 0.894 115 N HN 0.488 nan 8.380 nan 0.000 0.544 116 S N -2.227 113.472 115.700 -0.002 0.000 3.331 116 S HA 0.773 5.243 4.470 0.000 0.000 0.316 116 S C 0.168 174.770 174.600 0.003 0.000 1.104 116 S CA 0.041 58.240 58.200 -0.001 0.000 0.977 116 S CB 2.192 65.389 63.200 -0.005 0.000 1.370 116 S HN 0.356 nan 8.310 nan 0.000 0.731 117 T N -1.739 112.818 114.554 0.005 0.000 2.942 117 T HA 0.571 4.921 4.350 0.000 0.000 0.289 117 T C 0.559 175.267 174.700 0.014 0.000 1.044 117 T CA -0.985 61.121 62.100 0.011 0.000 1.023 117 T CB 1.651 70.527 68.868 0.014 0.000 1.123 117 T HN 0.597 nan 8.240 nan 0.000 0.512 118 R N 0.494 121.007 120.500 0.021 0.000 2.148 118 R HA 0.072 4.412 4.340 0.000 0.000 0.227 118 R C 2.581 178.905 176.300 0.039 0.000 1.103 118 R CA 1.087 57.205 56.100 0.030 0.000 0.983 118 R CB -0.677 29.644 30.300 0.035 0.000 0.874 118 R HN 0.783 nan 8.270 nan 0.000 0.451 119 A N 1.413 124.254 122.820 0.035 0.000 1.898 119 A HA -0.112 4.208 4.320 0.000 0.000 0.216 119 A C 2.131 179.736 177.584 0.035 0.000 1.181 119 A CA 1.068 53.130 52.037 0.040 0.000 0.620 119 A CB -0.365 18.654 19.000 0.032 0.000 0.819 119 A HN 0.157 nan 8.150 nan 0.000 0.442 120 I N -0.397 120.185 120.570 0.020 0.000 2.252 120 I HA -0.183 3.987 4.170 0.000 0.000 0.245 120 I C 2.300 178.417 176.117 -0.001 0.000 1.102 120 I CA 1.176 62.481 61.300 0.009 0.000 1.385 120 I CB -0.241 37.760 38.000 0.001 0.000 1.064 120 I HN 0.279 nan 8.210 nan 0.000 0.414 121 E N 0.040 120.238 120.200 -0.003 0.000 2.208 121 E HA -0.160 4.190 4.350 0.000 0.000 0.193 121 E C 2.197 178.784 176.600 -0.023 0.000 0.988 121 E CA 0.903 57.288 56.400 -0.026 0.000 0.828 121 E CB -0.349 29.337 29.700 -0.023 0.000 0.763 121 E HN 0.287 nan 8.360 nan 0.000 0.478 122 S N 0.455 116.176 115.700 0.035 0.000 2.356 122 S HA -0.107 4.363 4.470 0.000 0.000 0.223 122 S C 1.889 176.555 174.600 0.110 0.000 1.032 122 S CA 0.690 58.959 58.200 0.115 0.000 1.005 122 S CB -0.005 63.285 63.200 0.151 0.000 0.867 122 S HN 0.086 nan 8.310 nan 0.000 0.449 123 I N 1.572 122.180 120.570 0.064 0.000 2.252 123 I HA -0.123 4.047 4.170 0.000 0.000 0.245 123 I C 2.596 178.701 176.117 -0.020 0.000 1.102 123 I CA 1.372 62.700 61.300 0.047 0.000 1.385 123 I CB -1.574 36.445 38.000 0.031 0.000 1.064 123 I HN 0.469 nan 8.210 nan 0.000 0.414 124 Q N 0.411 120.176 119.800 -0.058 0.000 2.124 124 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 124 Q C 2.262 178.131 176.000 -0.217 0.000 0.977 124 Q CA 1.609 57.344 55.803 -0.112 0.000 0.850 124 Q CB -0.050 28.626 28.738 -0.103 0.000 0.901 124 Q HN 0.405 nan 8.270 nan 0.000 0.429 125 K N 0.170 120.400 120.400 -0.284 0.000 2.057 125 K HA -0.136 4.184 4.320 0.000 0.000 0.207 125 K C 1.964 178.166 176.600 -0.664 0.000 1.049 125 K CA 1.107 57.049 56.287 -0.575 0.000 0.931 125 K CB -0.114 31.984 32.500 -0.669 0.000 0.714 125 K HN 0.159 nan 8.250 nan 0.000 0.440 126 A N 1.201 123.835 122.820 -0.310 0.000 1.933 126 A HA -0.217 4.103 4.320 0.000 0.000 0.218 126 A C 1.885 179.422 177.584 -0.078 0.000 1.175 126 A CA 1.997 54.016 52.037 -0.030 0.000 0.628 126 A CB -0.802 18.326 19.000 0.213 0.000 0.814 126 A HN 0.492 nan 8.150 nan 0.000 0.444 127 N N 0.415 119.045 118.700 -0.116 0.000 2.188 127 N HA -0.150 4.590 4.740 0.000 0.000 0.184 127 N C 1.871 177.301 175.510 -0.134 0.000 1.018 127 N CA 1.961 54.957 53.050 -0.090 0.000 0.858 127 N CB -0.282 38.158 38.487 -0.079 0.000 0.989 127 N HN 0.475 nan 8.380 nan 0.000 0.426 128 S N -1.259 114.272 115.700 -0.282 0.000 2.469 128 S HA -0.083 4.387 4.470 0.000 0.000 0.238 128 S C 1.373 175.832 174.600 -0.235 0.000 0.998 128 S CA 0.715 58.712 58.200 -0.339 0.000 0.957 128 S CB -0.772 62.086 63.200 -0.570 0.000 0.764 128 S HN 0.421 nan 8.310 nan 0.000 0.514 129 F N 1.490 121.360 119.950 -0.133 0.000 2.653 129 F HA 0.366 4.893 4.527 0.000 0.000 0.304 129 F C 0.636 176.381 175.800 -0.091 0.000 1.092 129 F CA -0.716 57.213 58.000 -0.118 0.000 1.279 129 F CB 0.027 38.932 39.000 -0.158 0.000 1.044 129 F HN 0.094 nan 8.300 nan 0.000 0.564 130 N N 0.829 119.576 118.700 0.079 0.000 2.741 130 N HA -0.209 4.531 4.740 0.000 0.000 0.251 130 N C 0.629 176.153 175.510 0.023 0.000 1.112 130 N CA 0.583 53.656 53.050 0.037 0.000 0.750 130 N CB -1.682 36.829 38.487 0.040 0.000 1.119 130 N HN 0.389 nan 8.380 nan 0.000 0.561 131 L N 0.183 121.416 121.223 0.015 0.000 2.599 131 L HA 0.083 4.423 4.340 0.000 0.000 0.230 131 L C 2.083 178.957 176.870 0.007 0.000 1.141 131 L CA 0.391 55.213 54.840 -0.030 0.000 0.877 131 L CB -0.070 41.913 42.059 -0.125 0.000 1.009 131 L HN 0.203 nan 8.230 nan 0.000 0.447 132 L N -1.301 119.932 121.223 0.017 0.000 2.354 132 L HA 0.020 4.360 4.340 0.000 0.000 0.212 132 L C 1.192 178.075 176.870 0.023 0.000 1.091 132 L CA 0.126 54.981 54.840 0.025 0.000 0.828 132 L CB -0.296 41.774 42.059 0.019 0.000 0.973 132 L HN 0.315 nan 8.230 nan 0.000 0.461 133 N N 1.842 120.553 118.700 0.018 0.000 2.411 133 N HA -0.125 4.615 4.740 0.000 0.000 0.265 133 N C -0.162 175.360 175.510 0.021 0.000 1.266 133 N CA -0.009 53.051 53.050 0.017 0.000 0.889 133 N CB 0.350 38.846 38.487 0.014 0.000 1.069 133 N HN 0.115 nan 8.380 nan 0.000 0.476 134 E N -0.010 120.200 120.200 0.018 0.000 2.660 134 E HA -0.218 4.132 4.350 0.000 0.000 0.260 134 E C -0.233 176.383 176.600 0.027 0.000 1.122 134 E CA 0.944 57.355 56.400 0.017 0.000 0.755 134 E CB -1.819 27.890 29.700 0.014 0.000 1.345 134 E HN 0.717 nan 8.360 nan 0.000 0.421 135 S N -0.810 114.911 115.700 0.034 0.000 2.745 135 S HA 0.724 5.194 4.470 0.000 0.000 0.292 135 S C 0.517 175.144 174.600 0.046 0.000 1.127 135 S CA -0.914 57.317 58.200 0.050 0.000 1.007 135 S CB 1.870 65.108 63.200 0.062 0.000 1.165 135 S HN 0.176 nan 8.310 nan 0.000 0.544 136 I N 1.217 121.822 120.570 0.058 0.000 2.354 136 I HA 0.345 4.515 4.170 0.000 0.000 0.286 136 I C -0.877 175.272 176.117 0.055 0.000 1.007 136 I CA -0.525 60.804 61.300 0.049 0.000 1.167 136 I CB 1.025 39.054 38.000 0.050 0.000 1.320 136 I HN 0.526 nan 8.210 nan 0.000 0.458 137 I N 7.301 127.901 120.570 0.049 0.000 2.301 137 I HA 0.195 4.365 4.170 0.000 0.000 0.292 137 I C -0.258 175.883 176.117 0.041 0.000 1.046 137 I CA -0.538 60.792 61.300 0.050 0.000 1.282 137 I CB 1.067 39.096 38.000 0.048 0.000 1.409 137 I HN 0.207 nan 8.210 nan 0.000 0.484 138 V N 8.209 128.144 119.914 0.035 0.000 2.294 138 V HA 0.369 4.489 4.120 0.000 0.000 0.272 138 V C 0.168 176.272 176.094 0.016 0.000 1.027 138 V CA -0.310 62.001 62.300 0.019 0.000 0.823 138 V CB 1.028 32.853 31.823 0.002 0.000 1.030 138 V HN 0.517 nan 8.190 nan 0.000 0.457 139 I N 4.147 124.727 120.570 0.017 0.000 2.388 139 I HA 0.373 4.544 4.170 0.000 0.000 0.281 139 I C 1.291 177.412 176.117 0.007 0.000 1.046 139 I CA -0.032 61.278 61.300 0.016 0.000 1.187 139 I CB 1.412 39.425 38.000 0.021 0.000 1.351 139 I HN 0.680 nan 8.210 nan 0.000 0.472 140 G N 4.094 112.893 108.800 -0.002 0.000 3.088 140 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 140 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 140 G C 0.837 175.735 174.900 -0.003 0.000 1.159 140 G CA 0.044 45.138 45.100 -0.010 0.000 0.760 140 G HN 0.573 nan 8.290 nan 0.000 0.550 141 N N -0.196 118.507 118.700 0.004 0.000 2.765 141 N HA 0.102 4.842 4.740 0.000 0.000 0.256 141 N C 0.753 176.271 175.510 0.014 0.000 0.985 141 N CA 0.320 53.376 53.050 0.010 0.000 0.980 141 N CB 0.179 38.672 38.487 0.010 0.000 1.701 141 N HN 0.025 nan 8.380 nan 0.000 0.683 142 A N 2.466 125.296 122.820 0.016 0.000 2.395 142 A HA 0.425 4.746 4.320 0.000 0.000 0.286 142 A C -1.769 175.824 177.584 0.014 0.000 1.193 142 A CA -1.084 50.964 52.037 0.018 0.000 0.852 142 A CB 0.725 19.739 19.000 0.022 0.000 1.118 142 A HN 0.257 nan 8.150 nan 0.000 0.524 143 P HA -0.160 nan 4.420 nan 0.000 0.217 143 P C 1.771 179.075 177.300 0.006 0.000 1.150 143 P CA 2.097 65.200 63.100 0.005 0.000 0.832 143 P CB 0.013 31.714 31.700 0.001 0.000 0.787 144 T N -2.911 111.649 114.554 0.010 0.000 2.881 144 T HA -0.087 4.263 4.350 0.000 0.000 0.270 144 T C 1.872 176.578 174.700 0.011 0.000 1.068 144 T CA 1.201 63.306 62.100 0.009 0.000 1.131 144 T CB -1.084 67.791 68.868 0.011 0.000 0.871 144 T HN -0.004 nan 8.240 nan 0.000 0.479 145 A N 1.235 124.065 122.820 0.016 0.000 1.930 145 A HA 0.216 4.536 4.320 0.000 0.000 0.217 145 A C 2.257 179.852 177.584 0.018 0.000 1.175 145 A CA 1.196 53.245 52.037 0.021 0.000 0.627 145 A CB -0.734 18.283 19.000 0.029 0.000 0.815 145 A HN 0.450 nan 8.150 nan 0.000 0.443 146 L N -0.418 120.812 121.223 0.013 0.000 2.109 146 L HA 0.037 4.377 4.340 0.000 0.000 0.207 146 L C 2.141 179.014 176.870 0.005 0.000 1.086 146 L CA 1.411 56.257 54.840 0.010 0.000 0.760 146 L CB -0.524 41.537 42.059 0.004 0.000 0.910 146 L HN 0.368 nan 8.230 nan 0.000 0.437 147 L N -0.684 120.540 121.223 0.002 0.000 2.141 147 L HA -0.163 4.177 4.340 0.000 0.000 0.209 147 L C 2.511 179.381 176.870 0.000 0.000 1.094 147 L CA 1.121 55.960 54.840 -0.001 0.000 0.763 147 L CB -0.422 41.635 42.059 -0.003 0.000 0.908 147 L HN 0.295 nan 8.230 nan 0.000 0.437 148 E N 0.648 120.849 120.200 0.002 0.000 2.047 148 E HA -0.195 4.155 4.350 0.000 0.000 0.191 148 E C 2.128 178.729 176.600 0.003 0.000 0.987 148 E CA 1.244 57.644 56.400 0.000 0.000 0.799 148 E CB -0.044 29.657 29.700 0.001 0.000 0.752 148 E HN 0.200 nan 8.360 nan 0.000 0.449 149 I N 1.544 122.120 120.570 0.010 0.000 2.208 149 I HA -0.222 3.948 4.170 0.000 0.000 0.245 149 I C 2.373 178.498 176.117 0.013 0.000 1.097 149 I CA 1.437 62.745 61.300 0.014 0.000 1.363 149 I CB -1.192 36.822 38.000 0.023 0.000 1.051 149 I HN 0.359 nan 8.210 nan 0.000 0.413 150 E N 1.585 121.792 120.200 0.011 0.000 2.051 150 E HA -0.274 4.076 4.350 0.000 0.000 0.192 150 E C 2.185 178.788 176.600 0.006 0.000 0.991 150 E CA 1.519 57.925 56.400 0.011 0.000 0.799 150 E CB -0.087 29.616 29.700 0.005 0.000 0.748 150 E HN 0.424 nan 8.360 nan 0.000 0.449 151 K N 0.274 120.674 120.400 -0.000 0.000 2.063 151 K HA -0.125 4.196 4.320 0.000 0.000 0.208 151 K C 2.506 179.103 176.600 -0.005 0.000 1.048 151 K CA 1.225 57.508 56.287 -0.006 0.000 0.928 151 K CB -0.130 32.365 32.500 -0.009 0.000 0.713 151 K HN 0.151 nan 8.250 nan 0.000 0.442 152 L N 0.692 121.913 121.223 -0.003 0.000 2.093 152 L HA -0.147 4.193 4.340 0.000 0.000 0.208 152 L C 2.338 179.209 176.870 0.002 0.000 1.085 152 L CA 0.851 55.688 54.840 -0.004 0.000 0.755 152 L CB -0.294 41.762 42.059 -0.005 0.000 0.904 152 L HN 0.228 nan 8.230 nan 0.000 0.435 153 I N -0.531 120.044 120.570 0.009 0.000 2.202 153 I HA -0.294 3.876 4.170 0.000 0.000 0.242 153 I C 2.824 178.949 176.117 0.013 0.000 1.091 153 I CA 1.254 62.563 61.300 0.016 0.000 1.368 153 I CB -0.311 37.705 38.000 0.027 0.000 1.058 153 I HN 0.217 nan 8.210 nan 0.000 0.410 154 R N 0.532 121.038 120.500 0.009 0.000 2.075 154 R HA -0.157 4.183 4.340 0.000 0.000 0.232 154 R C 2.285 178.582 176.300 -0.004 0.000 1.126 154 R CA 1.518 57.619 56.100 0.002 0.000 0.963 154 R CB 0.065 30.361 30.300 -0.007 0.000 0.858 154 R HN 0.460 nan 8.270 nan 0.000 0.435 155 Q N -1.298 118.498 119.800 -0.007 0.000 2.324 155 Q HA -0.028 4.313 4.340 0.000 0.000 0.207 155 Q C 1.282 177.277 176.000 -0.008 0.000 0.928 155 Q CA 0.748 56.545 55.803 -0.009 0.000 0.890 155 Q CB 0.471 29.201 28.738 -0.013 0.000 1.001 155 Q HN 0.177 nan 8.270 nan 0.000 0.517 156 E N -0.170 120.026 120.200 -0.007 0.000 2.452 156 E HA 0.100 4.450 4.350 0.000 0.000 0.197 156 E C 0.580 177.178 176.600 -0.002 0.000 1.022 156 E CA 0.508 56.904 56.400 -0.007 0.000 0.890 156 E CB 0.690 30.384 29.700 -0.011 0.000 0.918 156 E HN 0.453 nan 8.360 nan 0.000 0.496 157 G N 1.853 110.654 108.800 0.002 0.000 2.198 157 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 157 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 157 G C 0.468 175.372 174.900 0.008 0.000 1.025 157 G CA 0.483 45.588 45.100 0.007 0.000 0.769 157 G HN 0.430 nan 8.290 nan 0.000 0.507 158 I N -2.649 117.926 120.570 0.007 0.000 2.813 158 I HA 0.500 4.670 4.170 0.000 0.000 0.287 158 I C 0.445 176.569 176.117 0.012 0.000 1.196 158 I CA 0.129 61.434 61.300 0.008 0.000 1.421 158 I CB 0.900 38.904 38.000 0.007 0.000 1.365 158 I HN 0.053 nan 8.210 nan 0.000 0.591 159 K N 7.368 127.775 120.400 0.012 0.000 2.624 159 K HA 0.492 4.813 4.320 0.000 0.000 0.200 159 K C -2.703 173.904 176.600 0.011 0.000 1.036 159 K CA -1.850 54.444 56.287 0.011 0.000 1.029 159 K CB 1.131 33.636 32.500 0.009 0.000 1.317 159 K HN 0.497 nan 8.250 nan 0.000 0.555 160 P HA 0.095 nan 4.420 nan 0.000 0.276 160 P C 0.192 177.495 177.300 0.006 0.000 1.244 160 P CA -0.104 63.006 63.100 0.017 0.000 0.801 160 P CB 1.638 33.353 31.700 0.025 0.000 1.006 161 A N 2.162 124.986 122.820 0.007 0.000 1.929 161 A HA 0.061 4.381 4.320 0.000 0.000 0.216 161 A C 0.892 178.464 177.584 -0.020 0.000 1.176 161 A CA 1.454 53.487 52.037 -0.006 0.000 0.628 161 A CB -0.605 18.396 19.000 0.002 0.000 0.816 161 A HN 0.561 nan 8.150 nan 0.000 0.444 162 L N -1.538 119.684 121.223 -0.002 0.000 2.505 162 L HA 0.597 4.937 4.340 0.000 0.000 0.259 162 L C -1.724 175.164 176.870 0.029 0.000 0.952 162 L CA -0.349 54.490 54.840 -0.002 0.000 0.840 162 L CB 1.798 43.857 42.059 -0.001 0.000 1.358 162 L HN 0.164 nan 8.230 nan 0.000 0.409 163 I N 4.937 125.539 120.570 0.054 0.000 2.382 163 I HA 0.414 4.584 4.170 0.000 0.000 0.286 163 I C -0.744 175.431 176.117 0.096 0.000 1.002 163 I CA -0.902 60.444 61.300 0.078 0.000 1.135 163 I CB 1.884 39.944 38.000 0.100 0.000 1.288 163 I HN 0.267 nan 8.210 nan 0.000 0.448 164 V N 5.917 125.871 119.914 0.066 0.000 2.270 164 V HA 0.334 4.455 4.120 0.000 0.000 0.263 164 V C 0.780 176.904 176.094 0.049 0.000 1.066 164 V CA -0.375 61.960 62.300 0.058 0.000 0.857 164 V CB 0.925 32.764 31.823 0.027 0.000 1.099 164 V HN 0.901 nan 8.190 nan 0.000 0.476 165 G N 3.433 112.271 108.800 0.063 0.000 2.922 165 G HA2 0.455 4.415 3.960 0.000 0.000 0.335 165 G HA3 0.455 4.415 3.960 0.000 0.000 0.335 165 G C 0.114 175.033 174.900 0.032 0.000 1.016 165 G CA -0.177 44.946 45.100 0.038 0.000 1.306 165 G HN 0.847 nan 8.290 nan 0.000 0.465 166 V N 0.430 120.359 119.914 0.025 0.000 2.727 166 V HA 0.419 4.539 4.120 0.000 0.000 0.336 166 V C -2.353 173.753 176.094 0.019 0.000 1.228 166 V CA -2.077 60.241 62.300 0.030 0.000 1.270 166 V CB 0.715 32.554 31.823 0.028 0.000 1.486 166 V HN 0.382 nan 8.190 nan 0.000 0.638 167 P HA 0.273 nan 4.420 nan 0.000 0.274 167 P C -0.381 176.916 177.300 -0.005 0.000 1.231 167 P CA 0.318 63.420 63.100 0.004 0.000 0.790 167 P CB 2.560 34.261 31.700 0.002 0.000 0.951 168 V N 1.657 121.569 119.914 -0.004 0.000 2.628 168 V HA 0.900 5.020 4.120 0.000 0.000 0.306 168 V C -0.058 176.019 176.094 -0.028 0.000 1.045 168 V CA 0.067 62.352 62.300 -0.025 0.000 0.905 168 V CB 1.158 32.983 31.823 0.003 0.000 0.997 168 V HN 0.991 nan 8.190 nan 0.000 0.436 169 G N 4.157 112.896 108.800 -0.103 0.000 2.328 169 G HA2 0.304 4.264 3.960 0.000 0.000 0.295 169 G HA3 0.304 4.264 3.960 0.000 0.000 0.295 169 G C -0.952 173.816 174.900 -0.220 0.000 1.413 169 G CA -0.304 44.768 45.100 -0.047 0.000 0.817 169 G HN 0.572 nan 8.290 nan 0.000 0.546 170 F N -0.359 119.593 119.950 0.003 0.000 2.704 170 F HA 0.267 4.795 4.527 0.000 0.000 0.304 170 F C 2.122 177.922 175.800 -0.000 0.000 1.094 170 F CA 0.244 58.245 58.000 0.001 0.000 1.275 170 F CB 1.139 40.140 39.000 0.001 0.000 1.073 170 F HN 0.282 nan 8.300 nan 0.000 0.586 171 V N -1.802 118.191 119.914 0.132 0.000 2.484 171 V HA -0.006 4.114 4.120 0.000 0.000 0.236 171 V C 1.466 177.581 176.094 0.034 0.000 1.062 171 V CA 1.441 63.789 62.300 0.080 0.000 1.081 171 V CB -0.114 31.750 31.823 0.069 0.000 0.751 171 V HN 0.096 nan 8.190 nan 0.000 0.484 172 S N -0.642 115.069 115.700 0.017 0.000 2.701 172 S HA 0.432 4.902 4.470 0.000 0.000 0.242 172 S C 1.652 176.242 174.600 -0.017 0.000 1.025 172 S CA 0.348 58.548 58.200 0.000 0.000 1.016 172 S CB 0.867 64.070 63.200 0.004 0.000 0.977 172 S HN 0.475 nan 8.310 nan 0.000 0.546 173 A N 3.092 125.894 122.820 -0.030 0.000 1.859 173 A HA -0.192 4.128 4.320 0.000 0.000 0.217 173 A C 1.973 179.526 177.584 -0.053 0.000 1.198 173 A CA 2.033 54.042 52.037 -0.046 0.000 0.629 173 A CB -0.622 18.330 19.000 -0.080 0.000 0.830 173 A HN 0.437 nan 8.150 nan 0.000 0.446 174 K N -0.562 119.797 120.400 -0.067 0.000 2.044 174 K HA -0.258 4.062 4.320 0.000 0.000 0.210 174 K C 1.876 178.447 176.600 -0.048 0.000 1.049 174 K CA 2.035 58.285 56.287 -0.063 0.000 0.927 174 K CB -0.176 32.284 32.500 -0.067 0.000 0.713 174 K HN 0.452 nan 8.250 nan 0.000 0.443 175 E N 0.388 120.566 120.200 -0.037 0.000 2.072 175 E HA -0.149 4.201 4.350 0.000 0.000 0.191 175 E C 2.053 178.635 176.600 -0.031 0.000 0.985 175 E CA 1.638 58.020 56.400 -0.030 0.000 0.801 175 E CB -0.267 29.421 29.700 -0.020 0.000 0.750 175 E HN 0.485 nan 8.360 nan 0.000 0.452 176 S N 0.583 116.266 115.700 -0.027 0.000 2.383 176 S HA -0.219 4.252 4.470 0.000 0.000 0.229 176 S C 1.853 176.431 174.600 -0.037 0.000 1.030 176 S CA 1.336 59.522 58.200 -0.024 0.000 1.002 176 S CB -0.184 63.006 63.200 -0.017 0.000 0.829 176 S HN 0.031 nan 8.310 nan 0.000 0.467 177 K N 1.298 121.670 120.400 -0.047 0.000 2.103 177 K HA 0.071 4.391 4.320 0.000 0.000 0.204 177 K C 2.318 178.863 176.600 -0.092 0.000 1.052 177 K CA 1.462 57.707 56.287 -0.069 0.000 0.945 177 K CB -0.183 32.279 32.500 -0.062 0.000 0.722 177 K HN 0.595 nan 8.250 nan 0.000 0.443 178 E N 0.064 120.222 120.200 -0.070 0.000 2.150 178 E HA -0.159 4.191 4.350 0.000 0.000 0.193 178 E C 1.862 178.430 176.600 -0.054 0.000 0.985 178 E CA 1.380 57.738 56.400 -0.070 0.000 0.814 178 E CB -0.080 29.585 29.700 -0.058 0.000 0.752 178 E HN 0.346 nan 8.360 nan 0.000 0.466 179 S N 0.824 116.501 115.700 -0.039 0.000 2.423 179 S HA -0.106 4.364 4.470 0.000 0.000 0.231 179 S C 1.966 176.560 174.600 -0.009 0.000 1.014 179 S CA 0.544 58.735 58.200 -0.015 0.000 0.965 179 S CB -0.137 63.055 63.200 -0.013 0.000 0.785 179 S HN 0.087 nan 8.310 nan 0.000 0.495 180 I N 1.868 122.408 120.570 -0.050 0.000 2.286 180 I HA 0.039 4.209 4.170 0.000 0.000 0.245 180 I C 2.383 178.451 176.117 -0.082 0.000 1.104 180 I CA 0.775 62.035 61.300 -0.067 0.000 1.397 180 I CB -1.353 36.563 38.000 -0.140 0.000 1.072 180 I HN 0.342 nan 8.210 nan 0.000 0.417 181 L N 0.287 121.429 121.223 -0.136 0.000 2.141 181 L HA -0.174 4.166 4.340 0.000 0.000 0.209 181 L C 2.472 179.391 176.870 0.081 0.000 1.094 181 L CA 1.116 55.908 54.840 -0.079 0.000 0.763 181 L CB -0.493 41.502 42.059 -0.108 0.000 0.908 181 L HN 0.220 nan 8.230 nan 0.000 0.437 182 K N 0.189 120.645 120.400 0.093 0.000 2.097 182 K HA -0.115 4.205 4.320 0.000 0.000 0.205 182 K C 2.110 178.934 176.600 0.373 0.000 1.050 182 K CA 0.989 57.425 56.287 0.248 0.000 0.938 182 K CB -0.113 32.509 32.500 0.203 0.000 0.718 182 K HN 0.247 nan 8.250 nan 0.000 0.442 183 L N 0.945 122.300 121.223 0.219 0.000 2.042 183 L HA -0.236 4.105 4.340 0.000 0.000 0.210 183 L C 2.639 179.650 176.870 0.236 0.000 1.076 183 L CA 1.469 56.431 54.840 0.202 0.000 0.749 183 L CB -0.365 41.771 42.059 0.129 0.000 0.893 183 L HN 0.336 nan 8.230 nan 0.000 0.432 184 E N -0.572 119.772 120.200 0.239 0.000 2.076 184 E HA -0.260 4.091 4.350 0.000 0.000 0.190 184 E C 2.236 178.961 176.600 0.208 0.000 0.979 184 E CA 0.805 57.350 56.400 0.242 0.000 0.807 184 E CB -0.170 29.723 29.700 0.322 0.000 0.761 184 E HN 0.418 nan 8.360 nan 0.000 0.454 185 Y N 0.029 120.376 120.300 0.078 0.000 2.151 185 Y HA -0.275 4.275 4.550 0.001 0.000 0.284 185 Y C 1.219 177.032 175.900 -0.145 0.000 1.166 185 Y CA 1.942 60.009 58.100 -0.056 0.000 1.163 185 Y CB -0.212 38.178 38.460 -0.117 0.000 0.974 185 Y HN 0.135 nan 8.280 nan 0.000 0.511 186 Y N 0.389 120.751 120.300 0.104 0.000 2.466 186 Y HA 0.136 4.687 4.550 0.000 0.000 0.272 186 Y C 0.737 176.635 175.900 -0.003 0.000 1.169 186 Y CA 0.260 58.365 58.100 0.007 0.000 1.285 186 Y CB -0.288 38.225 38.460 0.088 0.000 1.078 186 Y HN 0.112 nan 8.280 nan 0.000 0.523 187 N N 0.030 118.806 118.700 0.127 0.000 2.725 187 N HA -0.187 4.553 4.740 0.000 0.000 0.251 187 N C 0.631 176.203 175.510 0.104 0.000 1.031 187 N CA 0.737 53.843 53.050 0.093 0.000 0.720 187 N CB -1.088 37.421 38.487 0.037 0.000 0.930 187 N HN 0.188 nan 8.380 nan 0.000 0.543 188 V N -1.308 118.683 119.914 0.130 0.000 3.235 188 V HA 0.041 4.161 4.120 0.000 0.000 0.259 188 V C 1.246 177.386 176.094 0.076 0.000 1.133 188 V CA 1.822 64.178 62.300 0.094 0.000 1.128 188 V CB 0.653 32.529 31.823 0.088 0.000 0.757 188 V HN 0.568 nan 8.190 nan 0.000 0.469 189 T N -1.405 113.204 114.554 0.091 0.000 2.770 189 T HA 0.267 4.617 4.350 0.000 0.000 0.323 189 T C -0.638 174.122 174.700 0.100 0.000 1.683 189 T CA 0.190 62.337 62.100 0.078 0.000 1.024 189 T CB 1.715 70.623 68.868 0.066 0.000 1.557 189 T HN 0.139 nan 8.240 nan 0.000 0.494 190 S N 2.264 118.011 115.700 0.077 0.000 2.592 190 S HA 0.391 4.862 4.470 0.000 0.000 0.243 190 S C 0.247 174.836 174.600 -0.017 0.000 1.160 190 S CA -0.687 57.568 58.200 0.091 0.000 1.145 190 S CB -0.383 62.877 63.200 0.099 0.000 0.909 190 S HN 0.650 nan 8.310 nan 0.000 0.487 191 I N 3.062 123.633 120.570 0.000 0.000 2.587 191 I HA 0.250 4.420 4.170 0.000 0.000 0.284 191 I C -2.310 173.687 176.117 -0.200 0.000 1.134 191 I CA -2.004 59.262 61.300 -0.056 0.000 1.410 191 I CB -0.566 37.450 38.000 0.026 0.000 1.392 191 I HN 0.109 nan 8.210 nan 0.000 0.545 192 P HA 0.127 nan 4.420 nan 0.000 0.269 192 P C -1.108 176.047 177.300 -0.243 0.000 1.209 192 P CA 0.457 63.148 63.100 -0.682 0.000 0.776 192 P CB 0.406 31.843 31.700 -0.438 0.000 0.876 193 Y N -0.243 120.025 120.300 -0.054 0.000 2.625 193 Y HA 0.769 5.319 4.550 0.000 0.000 0.338 193 Y C -1.458 174.495 175.900 0.088 0.000 1.123 193 Y CA -1.622 56.499 58.100 0.036 0.000 1.046 193 Y CB 0.969 39.464 38.460 0.058 0.000 1.299 193 Y HN 0.127 nan 8.280 nan 0.000 0.464 194 I N 3.583 124.367 120.570 0.357 0.000 2.497 194 I HA 0.447 4.617 4.170 0.000 0.000 0.284 194 I C -1.385 174.870 176.117 0.230 0.000 1.060 194 I CA -0.504 60.956 61.300 0.266 0.000 1.071 194 I CB 1.635 39.708 38.000 0.122 0.000 1.216 194 I HN 0.543 nan 8.210 nan 0.000 0.442 195 L N 4.894 126.260 121.223 0.238 0.000 2.354 195 L HA 0.644 4.984 4.340 0.000 0.000 0.264 195 L C -0.118 176.825 176.870 0.122 0.000 1.008 195 L CA -0.752 54.162 54.840 0.123 0.000 0.819 195 L CB 2.510 44.584 42.059 0.025 0.000 1.339 195 L HN 0.500 nan 8.230 nan 0.000 0.420 196 T N -0.994 113.619 114.554 0.098 0.000 2.963 196 T HA 0.482 4.833 4.350 0.000 0.000 0.343 196 T C -0.016 174.706 174.700 0.037 0.000 1.146 196 T CA -0.883 61.287 62.100 0.117 0.000 1.016 196 T CB 0.457 69.467 68.868 0.235 0.000 1.046 196 T HN 0.225 nan 8.240 nan 0.000 0.496 197 M N 2.729 122.339 119.600 0.018 0.000 2.252 197 M HA 0.450 4.931 4.480 0.000 0.000 0.329 197 M C 1.335 177.602 176.300 -0.055 0.000 1.101 197 M CA 1.025 56.312 55.300 -0.021 0.000 1.117 197 M CB -0.885 31.706 32.600 -0.014 0.000 1.563 197 M HN 1.224 nan 8.290 nan 0.000 0.445 198 G N 3.400 112.160 108.800 -0.067 0.000 2.451 198 G HA2 -0.188 3.772 3.960 0.000 0.000 0.208 198 G HA3 -0.188 3.772 3.960 0.000 0.000 0.208 198 G C 0.323 175.149 174.900 -0.123 0.000 1.248 198 G CA -0.191 44.852 45.100 -0.096 0.000 0.989 198 G HN 0.678 nan 8.290 nan 0.000 0.559 199 R N 0.350 120.739 120.500 -0.185 0.000 2.254 199 R HA 0.142 4.483 4.340 0.000 0.000 0.195 199 R C 0.794 176.965 176.300 -0.215 0.000 0.957 199 R CA 0.462 56.402 56.100 -0.268 0.000 1.024 199 R CB 0.085 30.076 30.300 -0.515 0.000 0.952 199 R HN 0.383 nan 8.270 nan 0.000 0.484 200 K N 0.942 121.244 120.400 -0.163 0.000 2.298 200 K HA 0.339 4.659 4.320 0.000 0.000 0.280 200 K C 0.249 176.879 176.600 0.050 0.000 1.032 200 K CA 0.060 56.299 56.287 -0.079 0.000 0.958 200 K CB 1.424 33.812 32.500 -0.187 0.000 0.978 200 K HN 0.150 nan 8.250 nan 0.000 0.472 201 G N -0.075 108.801 108.800 0.127 0.000 2.348 201 G HA2 0.572 4.532 3.960 0.000 0.000 0.296 201 G HA3 0.572 4.532 3.960 0.000 0.000 0.296 201 G C -1.115 173.827 174.900 0.069 0.000 1.258 201 G CA -0.222 44.953 45.100 0.125 0.000 0.868 201 G HN 0.835 nan 8.290 nan 0.000 0.488 202 G N -1.809 107.001 108.800 0.016 0.000 2.329 202 G HA2 0.528 4.488 3.960 0.000 0.000 0.308 202 G HA3 0.528 4.488 3.960 0.000 0.000 0.308 202 G C 0.814 175.691 174.900 -0.038 0.000 1.587 202 G CA 0.751 45.846 45.100 -0.008 0.000 0.978 202 G HN 1.994 nan 8.290 nan 0.000 0.685 203 S N -0.473 115.205 115.700 -0.036 0.000 2.399 203 S HA -0.117 4.353 4.470 0.000 0.000 0.231 203 S C 2.121 176.672 174.600 -0.081 0.000 1.022 203 S CA 2.591 60.761 58.200 -0.051 0.000 0.983 203 S CB -0.353 62.823 63.200 -0.039 0.000 0.803 203 S HN 0.814 nan 8.310 nan 0.000 0.480 204 T N 2.141 116.645 114.554 -0.084 0.000 2.867 204 T HA 0.136 4.486 4.350 0.000 0.000 0.268 204 T C 1.548 176.156 174.700 -0.154 0.000 1.057 204 T CA 1.228 63.262 62.100 -0.110 0.000 1.136 204 T CB -0.414 68.395 68.868 -0.098 0.000 0.874 204 T HN 0.344 nan 8.240 nan 0.000 0.466 205 I N 1.654 122.122 120.570 -0.170 0.000 2.252 205 I HA -0.039 4.132 4.170 0.000 0.000 0.245 205 I C 2.663 178.676 176.117 -0.173 0.000 1.102 205 I CA 0.838 61.998 61.300 -0.232 0.000 1.385 205 I CB -0.783 37.069 38.000 -0.247 0.000 1.064 205 I HN 0.139 nan 8.210 nan 0.000 0.414 206 A N 0.022 122.766 122.820 -0.126 0.000 1.902 206 A HA -0.144 4.177 4.320 0.000 0.000 0.217 206 A C 2.470 179.962 177.584 -0.154 0.000 1.181 206 A CA 1.949 53.922 52.037 -0.107 0.000 0.623 206 A CB -1.099 17.857 19.000 -0.074 0.000 0.818 206 A HN 0.235 nan 8.150 nan 0.000 0.443 207 V N -0.192 119.605 119.914 -0.196 0.000 2.427 207 V HA -0.224 3.896 4.120 0.000 0.000 0.248 207 V C 3.032 178.885 176.094 -0.403 0.000 1.051 207 V CA 1.830 63.929 62.300 -0.335 0.000 1.048 207 V CB -1.149 30.482 31.823 -0.319 0.000 0.666 207 V HN 0.615 nan 8.190 nan 0.000 0.456 208 A N -0.138 122.540 122.820 -0.237 0.000 1.933 208 A HA -0.161 4.159 4.320 0.000 0.000 0.218 208 A C 2.164 179.670 177.584 -0.130 0.000 1.175 208 A CA 1.814 53.763 52.037 -0.148 0.000 0.628 208 A CB -0.497 18.416 19.000 -0.145 0.000 0.814 208 A HN 0.524 nan 8.150 nan 0.000 0.444 209 I N -0.497 119.986 120.570 -0.145 0.000 2.252 209 I HA -0.217 3.953 4.170 0.000 0.000 0.245 209 I C 2.337 178.413 176.117 -0.070 0.000 1.102 209 I CA 0.887 62.122 61.300 -0.107 0.000 1.385 209 I CB -0.287 37.660 38.000 -0.089 0.000 1.064 209 I HN 0.282 nan 8.210 nan 0.000 0.414 210 L N -0.164 121.003 121.223 -0.094 0.000 2.046 210 L HA -0.253 4.088 4.340 0.000 0.000 0.208 210 L C 2.548 179.445 176.870 0.046 0.000 1.077 210 L CA 1.681 56.492 54.840 -0.048 0.000 0.747 210 L CB -0.893 41.105 42.059 -0.101 0.000 0.896 210 L HN 0.353 nan 8.230 nan 0.000 0.432 211 H N -0.930 118.116 119.070 -0.040 0.000 2.423 211 H HA -0.099 4.457 4.556 0.000 0.000 0.297 211 H C 2.307 177.610 175.328 -0.041 0.000 1.075 211 H CA 0.611 56.636 56.048 -0.037 0.000 1.342 211 H CB 0.170 29.912 29.762 -0.032 0.000 1.395 211 H HN 0.400 nan 8.280 nan 0.000 0.530 212 A N 1.045 123.900 122.820 0.059 0.000 1.898 212 A HA -0.115 4.206 4.320 0.000 0.000 0.216 212 A C 2.354 179.939 177.584 0.002 0.000 1.181 212 A CA 0.933 52.961 52.037 -0.014 0.000 0.620 212 A CB -0.632 18.314 19.000 -0.090 0.000 0.819 212 A HN 0.256 nan 8.150 nan 0.000 0.442 213 L N -0.700 120.533 121.223 0.017 0.000 1.994 213 L HA -0.191 4.149 4.340 0.000 0.000 0.208 213 L C 2.593 179.498 176.870 0.060 0.000 1.071 213 L CA 1.286 56.146 54.840 0.034 0.000 0.745 213 L CB -0.667 41.415 42.059 0.038 0.000 0.892 213 L HN 0.363 nan 8.230 nan 0.000 0.431 214 L N -0.601 120.663 121.223 0.069 0.000 2.081 214 L HA -0.261 4.079 4.340 0.000 0.000 0.212 214 L C 2.552 179.444 176.870 0.036 0.000 1.080 214 L CA 0.846 55.721 54.840 0.059 0.000 0.754 214 L CB -0.504 41.571 42.059 0.027 0.000 0.893 214 L HN 0.289 nan 8.230 nan 0.000 0.433 215 L N -0.267 120.969 121.223 0.023 0.000 2.005 215 L HA -0.166 4.174 4.340 0.000 0.000 0.207 215 L C 2.303 179.189 176.870 0.026 0.000 1.072 215 L CA 1.666 56.513 54.840 0.011 0.000 0.744 215 L CB -0.572 41.490 42.059 0.004 0.000 0.895 215 L HN 0.073 nan 8.230 nan 0.000 0.433 216 L N -0.725 120.514 121.223 0.027 0.000 2.081 216 L HA -0.257 4.083 4.340 0.000 0.000 0.212 216 L C 2.763 179.663 176.870 0.049 0.000 1.080 216 L CA 1.620 56.478 54.840 0.031 0.000 0.754 216 L CB -0.752 41.321 42.059 0.024 0.000 0.893 216 L HN 0.480 nan 8.230 nan 0.000 0.433 217 S N -0.779 114.965 115.700 0.074 0.000 2.353 217 S HA -0.211 4.259 4.470 0.000 0.000 0.222 217 S C 2.205 176.871 174.600 0.110 0.000 1.035 217 S CA 1.959 60.225 58.200 0.111 0.000 1.025 217 S CB -0.116 63.210 63.200 0.210 0.000 0.902 217 S HN 0.436 nan 8.310 nan 0.000 0.440 218 S N 1.251 117.010 115.700 0.098 0.000 2.356 218 S HA -0.061 4.409 4.470 0.000 0.000 0.223 218 S C 2.412 177.042 174.600 0.050 0.000 1.032 218 S CA 1.720 59.964 58.200 0.072 0.000 1.005 218 S CB -0.825 62.394 63.200 0.032 0.000 0.867 218 S HN 0.809 nan 8.310 nan 0.000 0.449 219 K N 1.710 122.134 120.400 0.040 0.000 2.211 219 K HA 0.009 4.329 4.320 0.000 0.000 0.204 219 K C 1.775 178.396 176.600 0.034 0.000 1.047 219 K CA 1.287 57.594 56.287 0.033 0.000 0.935 219 K CB -0.770 31.748 32.500 0.030 0.000 0.728 219 K HN 0.373 nan 8.250 nan 0.000 0.452 220 R N -0.088 120.435 120.500 0.038 0.000 2.357 220 R HA 0.027 4.367 4.340 0.000 0.000 0.202 220 R C 1.062 177.380 176.300 0.030 0.000 1.047 220 R CA 0.332 56.451 56.100 0.033 0.000 1.034 220 R CB -0.229 30.090 30.300 0.031 0.000 0.875 220 R HN 0.511 nan 8.270 nan 0.000 0.473 221 G N 0.000 108.820 108.800 0.034 0.000 5.446 221 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 221 G CA 0.000 45.118 45.100 0.030 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925