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 3gia_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKNKKLSLWE AVSMAVGVMI GASIFSIFGV GAKIAGRNLP ETFILSGIYA DATA SEQUENCE LLVAYSYTKL GAKIVSNAGP IAFIHKAIGD NIITGALSIL LWMSYVISIA DATA SEQUENCE LFAKGFAGYF LPLINAPINT FNIAITEIGI VAFFTALNFF GSKAVGRAEF DATA SEQUENCE FIVLVKLLIL GLFIFAGLIT IHPSYVIPDL APSAVSGMIF ASAIFFLSYM DATA SEQUENCE GFGVITNASE HIENPKKNVP RAIFISILIV MFVYVGVAIS AIGNLPIDEL DATA SEQUENCE IKASENALAV AAKPFLGNLG FLLISIGALF SISSAMNATI YGGANVAYSL DATA SEQUENCE AKDGELPEFF ERKVWFKSTE GLYITSALGV LFALLFNMEG VASITSAVFM DATA SEQUENCE VIYLFVILSH YILIDEVGGR KEIVIFSFIV VLGVFLLLLY YQWITNRFVF DATA SEQUENCE YGIIATFIGV LIFEIIYRKV TKRTFSNNMY VKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.535 176.870 -0.558 0.000 1.165 3 L CA 0.000 54.574 54.840 -0.444 0.000 0.813 3 L CB 0.000 41.683 42.059 -0.626 0.000 0.961 4 K N 2.179 122.317 120.400 -0.436 0.000 2.532 4 K HA 0.620 4.940 4.320 -0.002 0.000 0.265 4 K C -1.220 175.319 176.600 -0.101 0.000 0.948 4 K CA -1.010 55.172 56.287 -0.175 0.000 0.842 4 K CB 1.517 33.980 32.500 -0.062 0.000 1.392 4 K HN 0.420 nan 8.250 nan 0.000 0.436 5 N N 1.629 120.351 118.700 0.036 0.000 2.453 5 N HA 0.061 4.800 4.740 -0.002 0.000 0.253 5 N C -0.783 174.664 175.510 -0.105 0.000 1.252 5 N CA -0.123 52.855 53.050 -0.120 0.000 0.917 5 N CB 0.700 38.863 38.487 -0.540 0.000 1.117 5 N HN 0.408 nan 8.380 nan 0.000 0.442 6 K N 2.266 122.638 120.400 -0.047 0.000 2.402 6 K HA 0.072 4.391 4.320 -0.002 0.000 0.285 6 K C 0.034 176.643 176.600 0.015 0.000 1.054 6 K CA 0.314 56.599 56.287 -0.004 0.000 1.001 6 K CB 0.576 33.091 32.500 0.024 0.000 0.946 6 K HN 0.226 nan 8.250 nan 0.000 0.473 7 K N 3.238 123.631 120.400 -0.012 0.000 2.123 7 K HA 0.379 4.698 4.320 -0.002 0.000 0.259 7 K C -0.144 176.462 176.600 0.010 0.000 0.960 7 K CA -0.701 55.584 56.287 -0.004 0.000 0.872 7 K CB 1.185 33.667 32.500 -0.029 0.000 1.079 7 K HN 0.308 nan 8.250 nan 0.000 0.440 8 L N 1.821 123.058 121.223 0.024 0.000 2.307 8 L HA 0.232 4.571 4.340 -0.002 0.000 0.282 8 L C 0.784 177.656 176.870 0.004 0.000 1.051 8 L CA -0.600 54.249 54.840 0.014 0.000 0.804 8 L CB 1.503 43.581 42.059 0.033 0.000 1.197 8 L HN 0.755 nan 8.230 nan 0.000 0.431 9 S N 1.770 117.468 115.700 -0.003 0.000 2.617 9 S HA 0.116 4.585 4.470 -0.002 0.000 0.259 9 S C 0.918 175.506 174.600 -0.022 0.000 1.301 9 S CA -0.629 57.571 58.200 -0.001 0.000 0.984 9 S CB 0.843 64.060 63.200 0.028 0.000 0.954 9 S HN 0.589 nan 8.310 nan 0.000 0.572 10 L N 0.028 121.196 121.223 -0.093 0.000 2.013 10 L HA 0.006 4.345 4.340 -0.002 0.000 0.212 10 L C 2.065 178.766 176.870 -0.281 0.000 1.073 10 L CA 1.724 56.407 54.840 -0.261 0.000 0.753 10 L CB -1.050 40.725 42.059 -0.472 0.000 0.890 10 L HN 0.843 nan 8.230 nan 0.000 0.432 11 W N 0.001 121.335 121.300 0.056 0.000 2.418 11 W HA -0.059 4.600 4.660 -0.002 0.000 0.292 11 W C 2.500 179.138 176.519 0.199 0.000 1.213 11 W CA 0.932 58.344 57.345 0.112 0.000 1.283 11 W CB -0.154 29.381 29.460 0.125 0.000 1.119 11 W HN 0.175 nan 8.180 nan 0.000 0.542 12 E N 0.324 120.705 120.200 0.301 0.000 2.077 12 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 12 E C 2.324 179.031 176.600 0.179 0.000 0.989 12 E CA 1.375 57.917 56.400 0.236 0.000 0.800 12 E CB -0.410 29.312 29.700 0.037 0.000 0.746 12 E HN 0.251 nan 8.360 nan 0.000 0.452 13 A N 0.829 123.704 122.820 0.092 0.000 1.898 13 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 13 A C 2.495 180.108 177.584 0.050 0.000 1.181 13 A CA 0.998 53.068 52.037 0.054 0.000 0.620 13 A CB -0.612 18.395 19.000 0.011 0.000 0.819 13 A HN 0.106 nan 8.150 nan 0.000 0.442 14 V N -0.162 119.774 119.914 0.037 0.000 2.255 14 V HA -0.256 3.863 4.120 -0.002 0.000 0.247 14 V C 2.877 179.022 176.094 0.085 0.000 1.051 14 V CA 2.460 64.785 62.300 0.042 0.000 1.018 14 V CB -0.899 30.956 31.823 0.054 0.000 0.641 14 V HN 0.700 nan 8.190 nan 0.000 0.445 15 S N -0.696 115.094 115.700 0.150 0.000 2.370 15 S HA -0.318 4.151 4.470 -0.002 0.000 0.226 15 S C 2.096 176.723 174.600 0.046 0.000 1.033 15 S CA 2.515 60.753 58.200 0.065 0.000 1.011 15 S CB -0.416 62.829 63.200 0.075 0.000 0.852 15 S HN 0.544 nan 8.310 nan 0.000 0.457 16 M N 0.860 120.513 119.600 0.088 0.000 2.080 16 M HA -0.100 4.379 4.480 -0.002 0.000 0.260 16 M C 2.142 178.474 176.300 0.053 0.000 1.068 16 M CA 1.988 57.332 55.300 0.073 0.000 1.109 16 M CB -0.543 32.108 32.600 0.084 0.000 1.342 16 M HN 0.466 nan 8.290 nan 0.000 0.405 17 A N -0.573 122.271 122.820 0.040 0.000 1.897 17 A HA -0.062 4.258 4.320 -0.002 0.000 0.215 17 A C 2.025 179.613 177.584 0.006 0.000 1.181 17 A CA 1.548 53.596 52.037 0.018 0.000 0.620 17 A CB -0.999 17.988 19.000 -0.022 0.000 0.821 17 A HN 0.424 nan 8.150 nan 0.000 0.443 18 V N 0.065 119.977 119.914 -0.004 0.000 2.343 18 V HA -0.192 3.927 4.120 -0.002 0.000 0.247 18 V C 2.822 178.917 176.094 0.002 0.000 1.051 18 V CA 1.984 64.270 62.300 -0.023 0.000 1.036 18 V CB -1.436 30.366 31.823 -0.034 0.000 0.654 18 V HN 0.603 nan 8.190 nan 0.000 0.451 19 G N -0.297 108.508 108.800 0.008 0.000 2.446 19 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 19 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 19 G C 1.691 176.610 174.900 0.033 0.000 1.168 19 G CA 1.272 46.381 45.100 0.016 0.000 0.771 19 G HN 0.375 nan 8.290 nan 0.000 0.551 20 V N 0.958 120.900 119.914 0.047 0.000 2.343 20 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 20 V C 2.923 179.135 176.094 0.196 0.000 1.051 20 V CA 2.105 64.465 62.300 0.100 0.000 1.036 20 V CB -0.382 31.534 31.823 0.154 0.000 0.654 20 V HN 0.377 nan 8.190 nan 0.000 0.451 21 M N -0.929 118.751 119.600 0.133 0.000 2.099 21 M HA -0.143 4.336 4.480 -0.002 0.000 0.262 21 M C 2.195 178.619 176.300 0.207 0.000 1.067 21 M CA 2.026 57.412 55.300 0.143 0.000 1.124 21 M CB -0.458 32.180 32.600 0.063 0.000 1.353 21 M HN 0.250 nan 8.290 nan 0.000 0.410 22 I N -0.047 120.630 120.570 0.179 0.000 2.226 22 I HA -0.201 3.968 4.170 -0.002 0.000 0.245 22 I C 2.617 178.865 176.117 0.218 0.000 1.100 22 I CA 1.420 62.834 61.300 0.191 0.000 1.374 22 I CB -1.024 37.047 38.000 0.118 0.000 1.057 22 I HN 0.379 nan 8.210 nan 0.000 0.413 23 G N 0.598 109.551 108.800 0.255 0.000 2.469 23 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.219 23 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.219 23 G C 1.812 177.011 174.900 0.498 0.000 1.150 23 G CA 1.019 46.312 45.100 0.322 0.000 0.763 23 G HN 0.514 nan 8.290 nan 0.000 0.561 24 A N 0.349 123.486 122.820 0.527 0.000 1.874 24 A HA 0.151 4.470 4.320 -0.002 0.000 0.214 24 A C 2.714 180.357 177.584 0.099 0.000 1.189 24 A CA 2.155 54.382 52.037 0.316 0.000 0.615 24 A CB -0.407 18.689 19.000 0.159 0.000 0.830 24 A HN 0.321 nan 8.150 nan 0.000 0.443 25 S N -0.287 115.430 115.700 0.028 0.000 2.371 25 S HA 0.035 4.505 4.470 -0.002 0.000 0.221 25 S C 1.769 176.384 174.600 0.024 0.000 1.036 25 S CA 0.975 59.113 58.200 -0.103 0.000 0.965 25 S CB -0.219 62.697 63.200 -0.474 0.000 0.845 25 S HN 0.384 nan 8.310 nan 0.000 0.475 26 I N 0.544 121.053 120.570 -0.102 0.000 2.277 26 I HA 0.073 4.243 4.170 -0.002 0.000 0.243 26 I C 1.269 177.150 176.117 -0.394 0.000 1.094 26 I CA 1.318 62.391 61.300 -0.378 0.000 1.393 26 I CB -1.069 36.429 38.000 -0.837 0.000 1.078 26 I HN 0.220 nan 8.210 nan 0.000 0.417 27 F N -0.299 119.704 119.950 0.089 0.000 2.678 27 F HA 0.179 4.705 4.527 -0.001 0.000 0.305 27 F C 2.175 178.133 175.800 0.264 0.000 1.090 27 F CA 0.085 58.137 58.000 0.086 0.000 1.272 27 F CB -0.239 38.670 39.000 -0.151 0.000 1.060 27 F HN -0.118 nan 8.300 nan 0.000 0.576 28 S N 0.121 116.033 115.700 0.352 0.000 2.811 28 S HA 0.178 4.647 4.470 -0.002 0.000 0.237 28 S C 1.677 176.390 174.600 0.189 0.000 1.038 28 S CA 0.392 58.759 58.200 0.278 0.000 0.881 28 S CB 0.007 63.336 63.200 0.215 0.000 0.815 28 S HN 0.365 nan 8.310 nan 0.000 0.582 29 I N -1.062 119.565 120.570 0.095 0.000 4.018 29 I HA 0.419 4.588 4.170 -0.002 0.000 0.337 29 I C 1.593 177.810 176.117 0.167 0.000 1.327 29 I CA -0.096 61.200 61.300 -0.007 0.000 1.100 29 I CB -0.177 37.610 38.000 -0.356 0.000 1.025 29 I HN 0.090 nan 8.210 nan 0.000 0.396 30 F N 3.048 123.099 119.950 0.167 0.000 2.154 30 F HA -0.080 4.447 4.527 0.001 0.000 0.301 30 F C 2.303 178.261 175.800 0.262 0.000 1.087 30 F CA 2.078 60.254 58.000 0.294 0.000 1.274 30 F CB -0.310 38.810 39.000 0.201 0.000 1.009 30 F HN 0.176 nan 8.300 nan 0.000 0.485 31 G N -0.391 108.625 108.800 0.360 0.000 2.421 31 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.216 31 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.216 31 G C 1.758 176.741 174.900 0.139 0.000 1.171 31 G CA 1.092 46.332 45.100 0.233 0.000 0.775 31 G HN 0.311 nan 8.290 nan 0.000 0.543 32 V N 1.654 121.666 119.914 0.164 0.000 2.380 32 V HA -0.159 3.960 4.120 -0.002 0.000 0.251 32 V C 3.092 179.269 176.094 0.138 0.000 1.063 32 V CA 2.155 64.550 62.300 0.160 0.000 1.055 32 V CB -1.035 30.890 31.823 0.171 0.000 0.657 32 V HN 0.460 nan 8.190 nan 0.000 0.455 33 G N -0.764 108.131 108.800 0.158 0.000 2.402 33 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.216 33 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.216 33 G C 1.780 176.481 174.900 -0.332 0.000 1.162 33 G CA 0.914 45.828 45.100 -0.310 0.000 0.777 33 G HN 0.615 nan 8.290 nan 0.000 0.539 34 A N 0.814 123.483 122.820 -0.253 0.000 1.908 34 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 34 A C 2.194 179.753 177.584 -0.042 0.000 1.181 34 A CA 2.247 54.203 52.037 -0.135 0.000 0.627 34 A CB -0.446 18.543 19.000 -0.019 0.000 0.818 34 A HN 0.423 nan 8.150 nan 0.000 0.445 35 K N -0.414 119.984 120.400 -0.004 0.000 2.002 35 K HA -0.100 4.219 4.320 -0.002 0.000 0.209 35 K C 1.808 178.419 176.600 0.018 0.000 1.048 35 K CA 1.894 58.198 56.287 0.029 0.000 0.930 35 K CB -0.304 32.232 32.500 0.060 0.000 0.714 35 K HN 0.499 nan 8.250 nan 0.000 0.438 36 I N 0.114 120.680 120.570 -0.007 0.000 2.277 36 I HA -0.115 4.054 4.170 -0.002 0.000 0.243 36 I C 2.233 178.318 176.117 -0.054 0.000 1.094 36 I CA 1.094 62.390 61.300 -0.006 0.000 1.393 36 I CB -0.062 37.921 38.000 -0.029 0.000 1.078 36 I HN 0.230 nan 8.210 nan 0.000 0.417 37 A N 0.111 122.841 122.820 -0.151 0.000 2.169 37 A HA 0.415 4.734 4.320 -0.002 0.000 0.210 37 A C 1.715 179.221 177.584 -0.130 0.000 1.168 37 A CA 0.694 52.623 52.037 -0.179 0.000 0.813 37 A CB -0.593 18.209 19.000 -0.331 0.000 0.861 37 A HN 0.470 nan 8.150 nan 0.000 0.481 38 G N 1.387 110.131 108.800 -0.092 0.000 2.651 38 G HA2 -0.466 3.493 3.960 -0.002 0.000 0.315 38 G HA3 -0.466 3.493 3.960 -0.002 0.000 0.315 38 G C 1.129 176.010 174.900 -0.033 0.000 1.258 38 G CA 1.275 46.365 45.100 -0.017 0.000 1.002 38 G HN 1.050 nan 8.290 nan 0.000 0.551 39 R N 0.783 121.261 120.500 -0.037 0.000 2.280 39 R HA 0.111 4.450 4.340 -0.002 0.000 0.207 39 R C 1.507 177.701 176.300 -0.177 0.000 1.043 39 R CA 1.472 57.469 56.100 -0.173 0.000 1.006 39 R CB -0.254 29.684 30.300 -0.603 0.000 0.885 39 R HN 0.351 nan 8.270 nan 0.000 0.467 40 N N 0.889 119.496 118.700 -0.154 0.000 2.398 40 N HA -0.018 4.721 4.740 -0.002 0.000 0.188 40 N C 1.240 176.638 175.510 -0.188 0.000 1.122 40 N CA 0.085 53.043 53.050 -0.155 0.000 0.866 40 N CB 0.218 38.622 38.487 -0.139 0.000 0.970 40 N HN 0.162 nan 8.380 nan 0.000 0.462 41 L N 1.871 122.964 121.223 -0.218 0.000 2.043 41 L HA -0.059 4.280 4.340 -0.002 0.000 0.212 41 L C -0.976 175.785 176.870 -0.182 0.000 1.075 41 L CA 2.081 56.717 54.840 -0.340 0.000 0.752 41 L CB -1.212 40.617 42.059 -0.384 0.000 0.891 41 L HN 0.038 nan 8.230 nan 0.000 0.432 42 P HA -0.162 nan 4.420 nan 0.000 0.216 42 P C 1.193 178.523 177.300 0.050 0.000 1.150 42 P CA 1.512 64.685 63.100 0.123 0.000 0.843 42 P CB 0.033 31.768 31.700 0.059 0.000 0.787 43 E N -1.508 118.657 120.200 -0.058 0.000 2.152 43 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 43 E C 1.985 178.504 176.600 -0.135 0.000 0.983 43 E CA 1.173 57.520 56.400 -0.088 0.000 0.818 43 E CB -1.316 28.321 29.700 -0.105 0.000 0.758 43 E HN 0.181 nan 8.360 nan 0.000 0.467 44 T N 0.496 114.917 114.554 -0.222 0.000 2.684 44 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 44 T C 1.307 175.849 174.700 -0.263 0.000 1.036 44 T CA 1.126 63.022 62.100 -0.340 0.000 1.148 44 T CB -0.405 68.102 68.868 -0.602 0.000 0.863 44 T HN 0.077 nan 8.240 nan 0.000 0.436 45 F N 0.981 120.866 119.950 -0.108 0.000 2.126 45 F HA -0.010 4.518 4.527 0.002 0.000 0.299 45 F C 2.161 178.014 175.800 0.089 0.000 1.096 45 F CA 0.569 58.620 58.000 0.085 0.000 1.255 45 F CB -0.763 38.328 39.000 0.151 0.000 0.997 45 F HN 0.154 nan 8.300 nan 0.000 0.479 46 I N -0.944 119.712 120.570 0.143 0.000 2.179 46 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 46 I C 2.385 178.398 176.117 -0.173 0.000 1.088 46 I CA 0.841 62.129 61.300 -0.020 0.000 1.357 46 I CB -0.501 37.458 38.000 -0.068 0.000 1.051 46 I HN 0.095 nan 8.210 nan 0.000 0.409 47 L N 0.326 121.402 121.223 -0.246 0.000 2.017 47 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 47 L C 2.581 178.901 176.870 -0.917 0.000 1.073 47 L CA 1.882 56.429 54.840 -0.487 0.000 0.745 47 L CB -0.743 41.078 42.059 -0.396 0.000 0.894 47 L HN 0.090 nan 8.230 nan 0.000 0.432 48 S N -0.262 115.088 115.700 -0.584 0.000 2.383 48 S HA -0.122 4.347 4.470 -0.002 0.000 0.229 48 S C 1.868 176.134 174.600 -0.558 0.000 1.030 48 S CA 1.057 58.980 58.200 -0.462 0.000 1.002 48 S CB -0.896 62.416 63.200 0.186 0.000 0.829 48 S HN 0.707 nan 8.310 nan 0.000 0.467 49 G N 1.587 110.058 108.800 -0.549 0.000 2.443 49 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.219 49 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.219 49 G C 1.237 175.836 174.900 -0.503 0.000 1.131 49 G CA 0.409 44.987 45.100 -0.870 0.000 0.775 49 G HN 0.393 nan 8.290 nan 0.000 0.547 50 I N 0.357 120.673 120.570 -0.423 0.000 2.202 50 I HA -0.071 4.098 4.170 -0.002 0.000 0.242 50 I C 2.503 178.547 176.117 -0.122 0.000 1.091 50 I CA 0.649 61.804 61.300 -0.241 0.000 1.368 50 I CB -1.366 36.499 38.000 -0.224 0.000 1.058 50 I HN 0.152 nan 8.210 nan 0.000 0.410 51 Y N 1.550 121.680 120.300 -0.283 0.000 2.151 51 Y HA -0.170 4.378 4.550 -0.003 0.000 0.284 51 Y C 2.789 178.606 175.900 -0.138 0.000 1.166 51 Y CA 0.790 58.669 58.100 -0.369 0.000 1.163 51 Y CB -1.665 36.146 38.460 -1.081 0.000 0.974 51 Y HN 0.142 nan 8.280 nan 0.000 0.511 52 A N 0.068 122.870 122.820 -0.029 0.000 1.898 52 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 52 A C 2.361 180.092 177.584 0.245 0.000 1.181 52 A CA 1.466 53.628 52.037 0.207 0.000 0.620 52 A CB -1.112 17.801 19.000 -0.144 0.000 0.819 52 A HN 0.457 nan 8.150 nan 0.000 0.442 53 L N -0.612 120.670 121.223 0.100 0.000 2.093 53 L HA -0.135 4.205 4.340 -0.002 0.000 0.208 53 L C 2.502 179.523 176.870 0.253 0.000 1.085 53 L CA 0.726 55.681 54.840 0.193 0.000 0.755 53 L CB -0.452 41.689 42.059 0.137 0.000 0.904 53 L HN 0.372 nan 8.230 nan 0.000 0.435 54 L N -1.053 120.302 121.223 0.220 0.000 2.046 54 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 54 L C 2.522 179.563 176.870 0.286 0.000 1.077 54 L CA 0.958 55.947 54.840 0.248 0.000 0.747 54 L CB -0.531 41.663 42.059 0.225 0.000 0.896 54 L HN 0.069 nan 8.230 nan 0.000 0.432 55 V N 0.069 120.126 119.914 0.239 0.000 2.343 55 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 55 V C 2.754 178.954 176.094 0.176 0.000 1.051 55 V CA 1.723 64.083 62.300 0.100 0.000 1.036 55 V CB -0.882 30.776 31.823 -0.274 0.000 0.654 55 V HN 0.482 nan 8.190 nan 0.000 0.451 56 A N -0.913 122.118 122.820 0.351 0.000 1.978 56 A HA -0.294 4.026 4.320 -0.002 0.000 0.220 56 A C 2.133 179.919 177.584 0.337 0.000 1.170 56 A CA 2.062 54.386 52.037 0.479 0.000 0.636 56 A CB -0.809 18.476 19.000 0.476 0.000 0.810 56 A HN 0.641 nan 8.150 nan 0.000 0.448 57 Y N 1.268 121.677 120.300 0.182 0.000 2.151 57 Y HA -0.245 4.304 4.550 -0.001 0.000 0.284 57 Y C 2.742 178.654 175.900 0.020 0.000 1.166 57 Y CA 1.839 60.006 58.100 0.112 0.000 1.163 57 Y CB -0.397 38.156 38.460 0.154 0.000 0.974 57 Y HN 0.317 nan 8.280 nan 0.000 0.511 58 S N -1.047 114.693 115.700 0.067 0.000 2.357 58 S HA -0.155 4.314 4.470 -0.002 0.000 0.221 58 S C 1.735 176.113 174.600 -0.370 0.000 1.031 58 S CA 1.147 59.198 58.200 -0.248 0.000 0.982 58 S CB -0.669 62.578 63.200 0.079 0.000 0.853 58 S HN 0.534 nan 8.310 nan 0.000 0.458 59 Y N 2.387 122.574 120.300 -0.188 0.000 2.165 59 Y HA -0.199 4.350 4.550 -0.002 0.000 0.286 59 Y C 3.158 178.960 175.900 -0.164 0.000 1.155 59 Y CA 1.636 59.669 58.100 -0.112 0.000 1.164 59 Y CB -0.966 37.581 38.460 0.146 0.000 0.978 59 Y HN 0.431 nan 8.280 nan 0.000 0.513 60 T N -2.537 112.031 114.554 0.024 0.000 2.904 60 T HA -0.110 4.239 4.350 -0.002 0.000 0.267 60 T C 1.832 176.394 174.700 -0.229 0.000 1.059 60 T CA 0.967 63.034 62.100 -0.056 0.000 1.137 60 T CB -0.068 68.782 68.868 -0.029 0.000 0.879 60 T HN 0.087 nan 8.240 nan 0.000 0.467 61 K N 1.119 121.264 120.400 -0.425 0.000 2.062 61 K HA 0.204 4.523 4.320 -0.002 0.000 0.205 61 K C 2.360 178.669 176.600 -0.485 0.000 1.051 61 K CA 0.743 56.730 56.287 -0.500 0.000 0.941 61 K CB -0.600 31.439 32.500 -0.768 0.000 0.719 61 K HN 0.387 nan 8.250 nan 0.000 0.440 62 L N 0.037 120.854 121.223 -0.676 0.000 2.056 62 L HA -0.080 4.259 4.340 -0.002 0.000 0.207 62 L C 2.427 178.923 176.870 -0.623 0.000 1.078 62 L CA 1.453 55.792 54.840 -0.836 0.000 0.749 62 L CB -0.696 40.419 42.059 -1.572 0.000 0.901 62 L HN 0.255 nan 8.230 nan 0.000 0.433 63 G N -0.933 107.609 108.800 -0.430 0.000 2.598 63 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.215 63 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.215 63 G C 1.580 176.477 174.900 -0.005 0.000 1.131 63 G CA 0.620 45.715 45.100 -0.008 0.000 0.785 63 G HN 0.441 nan 8.290 nan 0.000 0.539 64 A N -0.093 122.674 122.820 -0.088 0.000 2.169 64 A HA 0.242 4.561 4.320 -0.002 0.000 0.212 64 A C 2.236 179.789 177.584 -0.053 0.000 1.153 64 A CA 1.008 53.008 52.037 -0.063 0.000 0.756 64 A CB 0.030 18.975 19.000 -0.091 0.000 0.813 64 A HN 0.197 nan 8.150 nan 0.000 0.471 65 K N -1.002 119.354 120.400 -0.072 0.000 2.367 65 K HA 0.371 4.690 4.320 -0.002 0.000 0.198 65 K C -0.115 176.488 176.600 0.006 0.000 1.132 65 K CA 0.412 56.671 56.287 -0.046 0.000 0.941 65 K CB 0.392 32.841 32.500 -0.084 0.000 1.052 65 K HN 0.422 nan 8.250 nan 0.000 0.507 66 I N 2.068 122.658 120.570 0.033 0.000 2.362 66 I HA 0.210 4.379 4.170 -0.002 0.000 0.289 66 I C -0.738 175.510 176.117 0.218 0.000 0.994 66 I CA -0.937 60.441 61.300 0.129 0.000 1.158 66 I CB 2.102 40.195 38.000 0.156 0.000 1.315 66 I HN -0.359 nan 8.210 nan 0.000 0.451 67 V N 4.872 124.893 119.914 0.178 0.000 2.409 67 V HA 0.681 4.800 4.120 -0.002 0.000 0.291 67 V C -0.263 175.918 176.094 0.146 0.000 1.020 67 V CA -0.352 62.040 62.300 0.152 0.000 0.848 67 V CB 1.608 33.490 31.823 0.097 0.000 0.990 67 V HN 0.785 nan 8.190 nan 0.000 0.430 68 S N 3.268 119.041 115.700 0.121 0.000 2.583 68 S HA 0.292 4.761 4.470 -0.002 0.000 0.294 68 S C 0.251 174.902 174.600 0.085 0.000 1.121 68 S CA -0.660 57.602 58.200 0.102 0.000 0.910 68 S CB 1.351 64.631 63.200 0.133 0.000 1.102 68 S HN 0.654 nan 8.310 nan 0.000 0.451 69 N N 2.412 121.180 118.700 0.114 0.000 2.585 69 N HA 0.004 4.743 4.740 -0.002 0.000 0.188 69 N C 1.628 177.213 175.510 0.125 0.000 1.102 69 N CA 1.118 54.259 53.050 0.152 0.000 0.920 69 N CB -0.242 38.395 38.487 0.251 0.000 0.963 69 N HN 0.688 nan 8.380 nan 0.000 0.447 70 A N 0.146 123.017 122.820 0.085 0.000 2.167 70 A HA 0.315 4.634 4.320 -0.002 0.000 0.214 70 A C 1.591 179.166 177.584 -0.014 0.000 1.151 70 A CA 1.085 53.161 52.037 0.065 0.000 0.735 70 A CB -0.546 18.501 19.000 0.079 0.000 0.802 70 A HN 0.355 nan 8.150 nan 0.000 0.467 71 G N -0.031 108.718 108.800 -0.086 0.000 2.591 71 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.298 71 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.298 71 G C -0.695 173.806 174.900 -0.666 0.000 1.195 71 G CA 0.501 45.475 45.100 -0.210 0.000 0.989 71 G HN 0.355 nan 8.290 nan 0.000 0.551 72 P HA 0.033 nan 4.420 nan 0.000 0.220 72 P C 2.044 179.154 177.300 -0.316 0.000 1.148 72 P CA 1.696 64.521 63.100 -0.460 0.000 0.803 72 P CB -0.088 31.611 31.700 -0.002 0.000 0.782 73 I N 0.202 120.651 120.570 -0.202 0.000 2.394 73 I HA -0.127 4.042 4.170 -0.002 0.000 0.251 73 I C 2.454 178.527 176.117 -0.074 0.000 1.136 73 I CA 0.926 62.151 61.300 -0.126 0.000 1.425 73 I CB -1.973 35.974 38.000 -0.089 0.000 1.079 73 I HN -0.068 nan 8.210 nan 0.000 0.425 74 A N 1.069 123.806 122.820 -0.139 0.000 1.898 74 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 74 A C 2.053 179.581 177.584 -0.094 0.000 1.181 74 A CA 1.208 53.236 52.037 -0.015 0.000 0.620 74 A CB -0.783 18.213 19.000 -0.005 0.000 0.819 74 A HN 0.266 nan 8.150 nan 0.000 0.442 75 F N 0.173 120.054 119.950 -0.116 0.000 2.134 75 F HA -0.085 4.440 4.527 -0.002 0.000 0.299 75 F C 2.117 177.860 175.800 -0.095 0.000 1.097 75 F CA 0.524 58.427 58.000 -0.161 0.000 1.264 75 F CB -1.172 37.729 39.000 -0.166 0.000 1.001 75 F HN 0.109 nan 8.300 nan 0.000 0.479 76 I N -0.804 119.834 120.570 0.114 0.000 2.252 76 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 76 I C 2.736 178.887 176.117 0.056 0.000 1.102 76 I CA 1.524 62.869 61.300 0.075 0.000 1.385 76 I CB -0.674 37.333 38.000 0.012 0.000 1.064 76 I HN 0.212 nan 8.210 nan 0.000 0.414 77 H N 1.755 120.823 119.070 -0.002 0.000 2.353 77 H HA -0.212 4.343 4.556 -0.002 0.000 0.300 77 H C 2.106 177.501 175.328 0.112 0.000 1.090 77 H CA 1.885 57.971 56.048 0.064 0.000 1.327 77 H CB 0.156 30.017 29.762 0.166 0.000 1.383 77 H HN 0.071 nan 8.280 nan 0.000 0.508 78 K N 0.898 121.382 120.400 0.140 0.000 2.209 78 K HA -0.034 4.285 4.320 -0.002 0.000 0.204 78 K C 2.068 178.660 176.600 -0.013 0.000 1.048 78 K CA 1.339 57.642 56.287 0.027 0.000 0.940 78 K CB -0.398 31.915 32.500 -0.311 0.000 0.729 78 K HN 0.322 nan 8.250 nan 0.000 0.451 79 A N 0.292 123.105 122.820 -0.012 0.000 1.911 79 A HA 0.148 4.467 4.320 -0.002 0.000 0.212 79 A C 1.912 179.485 177.584 -0.017 0.000 1.189 79 A CA 1.083 53.119 52.037 -0.002 0.000 0.639 79 A CB -0.285 18.735 19.000 0.033 0.000 0.839 79 A HN 0.442 nan 8.150 nan 0.000 0.449 80 I N -4.776 115.772 120.570 -0.038 0.000 4.154 80 I HA 0.555 4.724 4.170 -0.002 0.000 0.334 80 I C 0.872 176.922 176.117 -0.112 0.000 1.371 80 I CA 0.166 61.440 61.300 -0.042 0.000 1.110 80 I CB 0.158 38.163 38.000 0.008 0.000 1.085 80 I HN 0.455 nan 8.210 nan 0.000 0.398 81 G N 2.256 110.903 108.800 -0.255 0.000 2.698 81 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.233 81 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.233 81 G C -0.937 173.766 174.900 -0.330 0.000 1.352 81 G CA 0.257 45.092 45.100 -0.441 0.000 0.879 81 G HN 0.606 nan 8.290 nan 0.000 0.567 82 D N 0.616 120.955 120.400 -0.102 0.000 2.177 82 D HA 0.601 5.241 4.640 -0.002 0.000 0.247 82 D C 0.460 176.811 176.300 0.084 0.000 1.063 82 D CA 0.379 54.468 54.000 0.149 0.000 0.867 82 D CB 0.648 41.655 40.800 0.345 0.000 1.168 82 D HN 1.024 nan 8.370 nan 0.000 0.445 83 N N 0.966 119.711 118.700 0.076 0.000 3.405 83 N HA 0.076 4.815 4.740 -0.002 0.000 0.292 83 N C 0.534 176.068 175.510 0.040 0.000 1.456 83 N CA -0.473 52.608 53.050 0.052 0.000 0.861 83 N CB -0.035 38.463 38.487 0.018 0.000 1.643 83 N HN 0.231 nan 8.380 nan 0.000 0.474 84 I N -2.356 118.233 120.570 0.032 0.000 2.493 84 I HA -0.013 4.156 4.170 -0.002 0.000 0.254 84 I C 0.857 176.960 176.117 -0.023 0.000 1.160 84 I CA 0.726 62.044 61.300 0.031 0.000 1.445 84 I CB -0.402 37.622 38.000 0.040 0.000 1.086 84 I HN 0.398 nan 8.210 nan 0.000 0.433 85 I N 2.011 122.541 120.570 -0.065 0.000 2.133 85 I HA -0.186 3.983 4.170 -0.002 0.000 0.238 85 I C 2.692 178.652 176.117 -0.262 0.000 1.074 85 I CA 1.686 62.886 61.300 -0.167 0.000 1.342 85 I CB -1.919 35.993 38.000 -0.147 0.000 1.053 85 I HN 0.265 nan 8.210 nan 0.000 0.404 86 T N 1.243 115.659 114.554 -0.229 0.000 2.653 86 T HA -0.183 4.166 4.350 -0.002 0.000 0.268 86 T C 1.968 176.415 174.700 -0.422 0.000 1.035 86 T CA 1.817 63.727 62.100 -0.317 0.000 1.154 86 T CB -0.940 67.774 68.868 -0.257 0.000 0.862 86 T HN 0.556 nan 8.240 nan 0.000 0.441 87 G N 1.066 109.709 108.800 -0.262 0.000 2.446 87 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.217 87 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.217 87 G C 1.841 176.736 174.900 -0.008 0.000 1.168 87 G CA 0.967 46.031 45.100 -0.059 0.000 0.771 87 G HN 0.616 nan 8.290 nan 0.000 0.551 88 A N 0.187 122.991 122.820 -0.027 0.000 1.969 88 A HA 0.174 4.493 4.320 -0.002 0.000 0.218 88 A C 2.410 179.960 177.584 -0.056 0.000 1.169 88 A CA 1.107 53.145 52.037 0.001 0.000 0.635 88 A CB -0.300 18.697 19.000 -0.005 0.000 0.810 88 A HN 0.363 nan 8.150 nan 0.000 0.445 89 L N 0.223 121.341 121.223 -0.175 0.000 2.156 89 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 89 L C 3.018 179.829 176.870 -0.098 0.000 1.095 89 L CA 1.372 56.095 54.840 -0.196 0.000 0.770 89 L CB -0.326 41.526 42.059 -0.345 0.000 0.914 89 L HN 0.614 nan 8.230 nan 0.000 0.439 90 S N 0.181 115.821 115.700 -0.100 0.000 2.368 90 S HA -0.169 4.300 4.470 -0.002 0.000 0.225 90 S C 1.937 176.603 174.600 0.110 0.000 1.030 90 S CA 1.004 59.207 58.200 0.006 0.000 0.999 90 S CB -0.630 62.593 63.200 0.038 0.000 0.844 90 S HN 0.363 nan 8.310 nan 0.000 0.459 91 I N 0.805 121.443 120.570 0.113 0.000 2.226 91 I HA -0.103 4.066 4.170 -0.002 0.000 0.245 91 I C 2.519 178.752 176.117 0.194 0.000 1.100 91 I CA 0.929 62.344 61.300 0.193 0.000 1.374 91 I CB -0.381 37.720 38.000 0.168 0.000 1.057 91 I HN 0.289 nan 8.210 nan 0.000 0.413 92 L N 0.415 121.682 121.223 0.073 0.000 2.093 92 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 92 L C 2.225 179.056 176.870 -0.066 0.000 1.085 92 L CA 1.609 56.444 54.840 -0.008 0.000 0.755 92 L CB -0.552 41.502 42.059 -0.009 0.000 0.904 92 L HN 0.159 nan 8.230 nan 0.000 0.435 93 L N -1.433 119.789 121.223 -0.002 0.000 2.046 93 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 93 L C 2.226 179.142 176.870 0.078 0.000 1.077 93 L CA 1.931 56.769 54.840 -0.004 0.000 0.747 93 L CB -0.908 41.203 42.059 0.087 0.000 0.896 93 L HN 0.559 nan 8.230 nan 0.000 0.432 94 W N -0.053 121.277 121.300 0.050 0.000 2.333 94 W HA -0.268 4.392 4.660 -0.000 0.000 0.316 94 W C 2.298 178.843 176.519 0.044 0.000 1.215 94 W CA 1.955 59.385 57.345 0.140 0.000 1.278 94 W CB -0.398 29.135 29.460 0.121 0.000 1.154 94 W HN 0.106 nan 8.180 nan 0.000 0.486 95 M N 1.147 120.548 119.600 -0.333 0.000 2.108 95 M HA -0.241 4.238 4.480 -0.002 0.000 0.257 95 M C 2.412 178.345 176.300 -0.611 0.000 1.071 95 M CA 2.338 57.271 55.300 -0.612 0.000 1.093 95 M CB -2.274 30.086 32.600 -0.399 0.000 1.345 95 M HN 0.372 nan 8.290 nan 0.000 0.403 96 S N -0.264 115.097 115.700 -0.565 0.000 2.383 96 S HA -0.190 4.279 4.470 -0.002 0.000 0.229 96 S C 1.920 176.141 174.600 -0.631 0.000 1.030 96 S CA 1.153 58.869 58.200 -0.808 0.000 1.002 96 S CB -0.778 61.790 63.200 -1.053 0.000 0.829 96 S HN 0.446 nan 8.310 nan 0.000 0.467 97 Y N 1.567 121.693 120.300 -0.290 0.000 2.263 97 Y HA 0.121 4.671 4.550 -0.001 0.000 0.292 97 Y C 2.765 178.498 175.900 -0.280 0.000 1.130 97 Y CA 0.344 58.344 58.100 -0.168 0.000 1.179 97 Y CB -0.801 37.637 38.460 -0.037 0.000 0.998 97 Y HN 0.132 nan 8.280 nan 0.000 0.532 98 V N 0.255 119.956 119.914 -0.356 0.000 2.295 98 V HA -0.300 3.819 4.120 -0.002 0.000 0.246 98 V C 2.075 177.928 176.094 -0.402 0.000 1.049 98 V CA 2.040 64.081 62.300 -0.432 0.000 1.024 98 V CB -0.641 30.748 31.823 -0.725 0.000 0.648 98 V HN 0.353 nan 8.190 nan 0.000 0.447 99 I N -0.363 119.855 120.570 -0.586 0.000 2.617 99 I HA -0.117 4.052 4.170 -0.002 0.000 0.256 99 I C 2.443 178.300 176.117 -0.433 0.000 1.167 99 I CA 0.941 61.841 61.300 -0.666 0.000 1.469 99 I CB -0.413 37.015 38.000 -0.953 0.000 1.098 99 I HN 0.169 nan 8.210 nan 0.000 0.436 100 S N 1.085 116.564 115.700 -0.369 0.000 2.382 100 S HA -0.104 4.365 4.470 -0.002 0.000 0.228 100 S C 2.044 176.443 174.600 -0.336 0.000 1.027 100 S CA 1.285 59.266 58.200 -0.365 0.000 0.991 100 S CB -0.305 62.806 63.200 -0.149 0.000 0.823 100 S HN 0.341 nan 8.310 nan 0.000 0.469 101 I N 1.697 122.206 120.570 -0.103 0.000 2.226 101 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 101 I C 2.641 178.756 176.117 -0.004 0.000 1.100 101 I CA 1.096 62.411 61.300 0.026 0.000 1.374 101 I CB -0.443 37.559 38.000 0.003 0.000 1.057 101 I HN 0.261 nan 8.210 nan 0.000 0.413 102 A N 0.524 123.307 122.820 -0.063 0.000 1.908 102 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 102 A C 2.302 179.872 177.584 -0.023 0.000 1.181 102 A CA 1.649 53.682 52.037 -0.007 0.000 0.627 102 A CB -0.876 18.139 19.000 0.026 0.000 0.818 102 A HN 0.403 nan 8.150 nan 0.000 0.445 103 L N -1.629 119.501 121.223 -0.156 0.000 2.017 103 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 103 L C 2.278 179.102 176.870 -0.077 0.000 1.073 103 L CA 1.940 56.665 54.840 -0.192 0.000 0.745 103 L CB -0.416 41.399 42.059 -0.406 0.000 0.894 103 L HN 0.355 nan 8.230 nan 0.000 0.432 104 F N -0.166 119.806 119.950 0.036 0.000 2.146 104 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 104 F C 2.554 178.406 175.800 0.087 0.000 1.096 104 F CA 0.880 58.911 58.000 0.052 0.000 1.275 104 F CB -1.572 37.417 39.000 -0.018 0.000 1.008 104 F HN 0.172 nan 8.300 nan 0.000 0.480 105 A N 0.191 123.144 122.820 0.222 0.000 1.883 105 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 105 A C 2.357 180.074 177.584 0.221 0.000 1.186 105 A CA 1.820 53.956 52.037 0.164 0.000 0.624 105 A CB -0.703 18.354 19.000 0.095 0.000 0.822 105 A HN 0.280 nan 8.150 nan 0.000 0.444 106 K N -1.081 119.427 120.400 0.181 0.000 2.032 106 K HA -0.147 4.172 4.320 -0.002 0.000 0.209 106 K C 2.168 178.906 176.600 0.230 0.000 1.048 106 K CA 1.297 57.692 56.287 0.180 0.000 0.927 106 K CB -0.567 32.014 32.500 0.135 0.000 0.712 106 K HN 0.500 nan 8.250 nan 0.000 0.441 107 G N 0.721 109.679 108.800 0.264 0.000 2.422 107 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 107 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 107 G C 1.382 176.508 174.900 0.376 0.000 1.146 107 G CA 0.413 45.711 45.100 0.329 0.000 0.769 107 G HN 0.249 nan 8.290 nan 0.000 0.547 108 F N 2.254 122.327 119.950 0.205 0.000 2.102 108 F HA 0.029 4.555 4.527 -0.002 0.000 0.298 108 F C 2.862 178.784 175.800 0.202 0.000 1.105 108 F CA 1.600 59.694 58.000 0.157 0.000 1.239 108 F CB -0.187 38.853 39.000 0.067 0.000 0.991 108 F HN 0.227 nan 8.300 nan 0.000 0.474 109 A N 0.319 123.388 122.820 0.414 0.000 1.908 109 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 109 A C 2.459 180.180 177.584 0.228 0.000 1.181 109 A CA 1.791 54.024 52.037 0.327 0.000 0.627 109 A CB -1.875 17.278 19.000 0.255 0.000 0.818 109 A HN 0.531 nan 8.150 nan 0.000 0.445 110 G N -2.162 106.752 108.800 0.190 0.000 2.442 110 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.219 110 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.219 110 G C 1.447 176.345 174.900 -0.002 0.000 1.141 110 G CA 1.284 46.442 45.100 0.097 0.000 0.763 110 G HN 0.584 nan 8.290 nan 0.000 0.554 111 Y N -1.524 118.782 120.300 0.010 0.000 2.448 111 Y HA 0.253 4.803 4.550 -0.001 0.000 0.289 111 Y C 2.148 177.983 175.900 -0.108 0.000 1.114 111 Y CA 0.050 58.105 58.100 -0.076 0.000 1.235 111 Y CB -0.037 38.335 38.460 -0.147 0.000 1.045 111 Y HN 0.202 nan 8.280 nan 0.000 0.554 112 F N 0.139 120.004 119.950 -0.141 0.000 2.098 112 F HA -0.145 4.381 4.527 -0.002 0.000 0.294 112 F C 1.748 177.519 175.800 -0.050 0.000 1.107 112 F CA 1.505 59.382 58.000 -0.206 0.000 1.234 112 F CB -0.552 38.250 39.000 -0.330 0.000 1.002 112 F HN -0.125 nan 8.300 nan 0.000 0.472 113 L N 0.357 121.561 121.223 -0.033 0.000 2.017 113 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 113 L C -0.498 176.314 176.870 -0.097 0.000 1.073 113 L CA 1.282 56.065 54.840 -0.094 0.000 0.745 113 L CB -2.187 39.910 42.059 0.065 0.000 0.894 113 L HN 0.119 nan 8.230 nan 0.000 0.432 114 P HA -0.184 nan 4.420 nan 0.000 0.218 114 P C 1.767 179.134 177.300 0.112 0.000 1.149 114 P CA 1.028 64.167 63.100 0.065 0.000 0.817 114 P CB 0.059 31.840 31.700 0.135 0.000 0.785 115 L N 0.298 121.534 121.223 0.021 0.000 2.046 115 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 115 L C 1.825 178.649 176.870 -0.077 0.000 1.077 115 L CA 1.766 56.618 54.840 0.021 0.000 0.747 115 L CB -1.104 40.889 42.059 -0.111 0.000 0.896 115 L HN -0.043 nan 8.230 nan 0.000 0.432 116 I N -4.501 115.915 120.570 -0.257 0.000 3.875 116 I HA 0.212 4.381 4.170 -0.002 0.000 0.329 116 I C 0.761 176.802 176.117 -0.127 0.000 1.295 116 I CA 0.157 61.312 61.300 -0.242 0.000 1.129 116 I CB -0.368 37.368 38.000 -0.440 0.000 1.008 116 I HN 0.255 nan 8.210 nan 0.000 0.413 117 N N 1.308 119.960 118.700 -0.079 0.000 2.800 117 N HA -0.164 4.575 4.740 -0.002 0.000 0.250 117 N C 0.332 175.822 175.510 -0.033 0.000 1.078 117 N CA 0.938 53.962 53.050 -0.042 0.000 0.804 117 N CB -0.915 37.551 38.487 -0.035 0.000 1.135 117 N HN 0.731 nan 8.380 nan 0.000 0.565 118 A N 0.994 123.785 122.820 -0.047 0.000 2.388 118 A HA 0.487 4.806 4.320 -0.002 0.000 0.257 118 A C -1.721 175.874 177.584 0.017 0.000 1.095 118 A CA -0.749 51.285 52.037 -0.006 0.000 0.791 118 A CB 0.377 19.378 19.000 0.002 0.000 1.029 118 A HN 0.085 nan 8.150 nan 0.000 0.489 119 P HA 0.191 nan 4.420 nan 0.000 0.272 119 P C -0.740 176.596 177.300 0.060 0.000 1.223 119 P CA -0.148 62.977 63.100 0.042 0.000 0.784 119 P CB 0.473 32.200 31.700 0.045 0.000 0.923 120 I N 3.447 124.050 120.570 0.055 0.000 2.347 120 I HA 0.117 4.286 4.170 -0.002 0.000 0.294 120 I C 0.643 176.805 176.117 0.075 0.000 1.090 120 I CA 0.550 61.889 61.300 0.066 0.000 1.314 120 I CB -0.838 37.195 38.000 0.056 0.000 1.423 120 I HN 0.178 nan 8.210 nan 0.000 0.503 121 N N 3.328 122.087 118.700 0.099 0.000 2.362 121 N HA 0.366 5.105 4.740 -0.002 0.000 0.299 121 N C 1.006 176.587 175.510 0.120 0.000 1.170 121 N CA -0.659 52.461 53.050 0.117 0.000 0.825 121 N CB 1.298 39.888 38.487 0.171 0.000 1.299 121 N HN 0.324 nan 8.380 nan 0.000 0.502 122 T N -0.107 114.518 114.554 0.118 0.000 2.803 122 T HA -0.111 4.238 4.350 -0.002 0.000 0.269 122 T C 1.395 176.182 174.700 0.146 0.000 1.052 122 T CA 1.142 63.309 62.100 0.111 0.000 1.136 122 T CB -0.270 68.653 68.868 0.093 0.000 0.864 122 T HN 0.458 nan 8.240 nan 0.000 0.467 123 F N 2.377 122.351 119.950 0.041 0.000 2.149 123 F HA 0.036 4.562 4.527 -0.002 0.000 0.294 123 F C 2.068 177.906 175.800 0.064 0.000 1.095 123 F CA 0.838 58.865 58.000 0.045 0.000 1.276 123 F CB -0.313 38.709 39.000 0.036 0.000 1.023 123 F HN -0.010 nan 8.300 nan 0.000 0.480 124 N N 0.960 119.732 118.700 0.120 0.000 2.120 124 N HA -0.177 4.562 4.740 -0.002 0.000 0.188 124 N C 2.035 177.557 175.510 0.021 0.000 1.024 124 N CA 1.505 54.586 53.050 0.051 0.000 0.852 124 N CB -0.408 38.162 38.487 0.139 0.000 1.003 124 N HN 0.264 nan 8.380 nan 0.000 0.424 125 I N 1.098 121.698 120.570 0.050 0.000 2.142 125 I HA -0.203 3.966 4.170 -0.002 0.000 0.240 125 I C 2.270 178.397 176.117 0.017 0.000 1.078 125 I CA 0.937 62.277 61.300 0.066 0.000 1.343 125 I CB -1.388 36.661 38.000 0.081 0.000 1.046 125 I HN 0.037 nan 8.210 nan 0.000 0.405 126 A N 1.263 124.058 122.820 -0.041 0.000 1.892 126 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 126 A C 2.303 179.801 177.584 -0.143 0.000 1.188 126 A CA 1.520 53.508 52.037 -0.082 0.000 0.631 126 A CB -0.758 18.183 19.000 -0.099 0.000 0.822 126 A HN 0.308 nan 8.150 nan 0.000 0.447 127 I N 0.123 120.518 120.570 -0.291 0.000 2.208 127 I HA -0.193 3.976 4.170 -0.002 0.000 0.245 127 I C 2.463 178.528 176.117 -0.087 0.000 1.097 127 I CA 2.200 63.340 61.300 -0.266 0.000 1.363 127 I CB -1.574 36.175 38.000 -0.419 0.000 1.051 127 I HN 0.316 nan 8.210 nan 0.000 0.413 128 T N 0.106 114.651 114.554 -0.016 0.000 2.857 128 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 128 T C 1.745 176.466 174.700 0.034 0.000 1.048 128 T CA 1.019 63.150 62.100 0.052 0.000 1.139 128 T CB -0.112 68.870 68.868 0.189 0.000 0.874 128 T HN 0.394 nan 8.240 nan 0.000 0.455 129 E N 0.836 121.064 120.200 0.047 0.000 2.031 129 E HA -0.044 4.305 4.350 -0.002 0.000 0.193 129 E C 2.163 178.774 176.600 0.020 0.000 0.994 129 E CA 0.956 57.385 56.400 0.048 0.000 0.800 129 E CB -0.303 29.436 29.700 0.064 0.000 0.752 129 E HN 0.435 nan 8.360 nan 0.000 0.447 130 I N 1.047 121.619 120.570 0.004 0.000 2.163 130 I HA -0.243 3.926 4.170 -0.002 0.000 0.243 130 I C 2.577 178.703 176.117 0.015 0.000 1.085 130 I CA 1.383 62.688 61.300 0.008 0.000 1.347 130 I CB -0.679 37.313 38.000 -0.013 0.000 1.044 130 I HN 0.195 nan 8.210 nan 0.000 0.408 131 G N 0.885 109.680 108.800 -0.007 0.000 2.446 131 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 131 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 131 G C 1.650 176.545 174.900 -0.009 0.000 1.168 131 G CA 0.877 45.972 45.100 -0.007 0.000 0.771 131 G HN 0.304 nan 8.290 nan 0.000 0.551 132 I N 0.496 121.011 120.570 -0.091 0.000 2.315 132 I HA -0.047 4.122 4.170 -0.002 0.000 0.248 132 I C 2.727 178.926 176.117 0.136 0.000 1.117 132 I CA 0.719 61.931 61.300 -0.147 0.000 1.404 132 I CB -0.084 37.577 38.000 -0.565 0.000 1.071 132 I HN 0.048 nan 8.210 nan 0.000 0.419 133 V N 0.987 120.958 119.914 0.096 0.000 2.307 133 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 133 V C 2.743 178.937 176.094 0.167 0.000 1.045 133 V CA 1.672 64.054 62.300 0.137 0.000 1.024 133 V CB -1.485 30.383 31.823 0.075 0.000 0.651 133 V HN 0.523 nan 8.190 nan 0.000 0.449 134 A N -0.191 122.708 122.820 0.132 0.000 1.917 134 A HA -0.295 4.024 4.320 -0.002 0.000 0.219 134 A C 2.130 179.811 177.584 0.162 0.000 1.182 134 A CA 2.303 54.421 52.037 0.136 0.000 0.633 134 A CB -0.815 18.250 19.000 0.108 0.000 0.819 134 A HN 0.555 nan 8.150 nan 0.000 0.448 135 F N -0.585 119.384 119.950 0.033 0.000 2.095 135 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 135 F C 1.854 177.602 175.800 -0.087 0.000 1.104 135 F CA 1.880 59.861 58.000 -0.031 0.000 1.232 135 F CB -0.379 38.524 39.000 -0.162 0.000 0.987 135 F HN 0.202 nan 8.300 nan 0.000 0.475 136 F N 0.243 120.196 119.950 0.005 0.000 2.325 136 F HA -0.116 4.410 4.527 -0.001 0.000 0.299 136 F C 2.427 178.212 175.800 -0.026 0.000 1.090 136 F CA 1.585 59.554 58.000 -0.051 0.000 1.392 136 F CB -1.006 38.036 39.000 0.071 0.000 1.053 136 F HN -0.099 nan 8.300 nan 0.000 0.521 137 T N -0.302 114.334 114.554 0.136 0.000 2.701 137 T HA -0.177 4.172 4.350 -0.002 0.000 0.263 137 T C 2.345 177.099 174.700 0.090 0.000 1.040 137 T CA 1.363 63.517 62.100 0.091 0.000 1.147 137 T CB -0.669 68.270 68.868 0.119 0.000 0.865 137 T HN 0.269 nan 8.240 nan 0.000 0.426 138 A N 1.205 124.080 122.820 0.092 0.000 1.972 138 A HA -0.017 4.302 4.320 -0.002 0.000 0.219 138 A C 2.195 179.697 177.584 -0.137 0.000 1.169 138 A CA 1.055 53.217 52.037 0.208 0.000 0.635 138 A CB -0.839 18.321 19.000 0.267 0.000 0.810 138 A HN 0.375 nan 8.150 nan 0.000 0.446 139 L N 0.714 121.547 121.223 -0.649 0.000 2.187 139 L HA -0.210 4.129 4.340 -0.002 0.000 0.213 139 L C 1.983 178.326 176.870 -0.879 0.000 1.100 139 L CA 2.241 56.345 54.840 -1.227 0.000 0.765 139 L CB -0.963 40.514 42.059 -0.970 0.000 0.904 139 L HN 0.573 nan 8.230 nan 0.000 0.437 140 N N -0.914 117.442 118.700 -0.574 0.000 2.192 140 N HA -0.264 4.475 4.740 -0.002 0.000 0.188 140 N C 1.446 176.547 175.510 -0.681 0.000 1.013 140 N CA 1.885 54.528 53.050 -0.677 0.000 0.863 140 N CB -0.222 37.841 38.487 -0.707 0.000 0.990 140 N HN 0.412 nan 8.380 nan 0.000 0.430 141 F N -1.476 118.363 119.950 -0.185 0.000 2.698 141 F HA 0.204 4.730 4.527 -0.002 0.000 0.295 141 F C 1.049 176.878 175.800 0.048 0.000 1.124 141 F CA 0.113 58.100 58.000 -0.022 0.000 1.426 141 F CB -0.008 39.039 39.000 0.078 0.000 1.120 141 F HN 0.145 nan 8.300 nan 0.000 0.583 142 F N -3.177 116.780 119.950 0.012 0.000 2.815 142 F HA 0.593 5.119 4.527 -0.002 0.000 0.328 142 F C 1.323 177.080 175.800 -0.071 0.000 0.982 142 F CA 0.351 58.340 58.000 -0.018 0.000 1.154 142 F CB 0.017 39.012 39.000 -0.008 0.000 0.980 142 F HN -0.232 nan 8.300 nan 0.000 0.603 143 G N 0.357 108.837 108.800 -0.534 0.000 4.750 143 G HA2 0.110 4.069 3.960 -0.002 0.000 0.266 143 G HA3 0.110 4.069 3.960 -0.002 0.000 0.266 143 G C 0.936 175.618 174.900 -0.364 0.000 1.000 143 G CA 0.353 45.264 45.100 -0.314 0.000 0.776 143 G HN 0.331 nan 8.290 nan 0.000 0.357 144 S N 0.723 116.116 115.700 -0.512 0.000 2.402 144 S HA -0.059 4.410 4.470 -0.002 0.000 0.229 144 S C 2.004 176.431 174.600 -0.288 0.000 1.021 144 S CA 1.326 59.197 58.200 -0.548 0.000 0.974 144 S CB -0.101 62.398 63.200 -1.167 0.000 0.800 144 S HN 0.358 nan 8.310 nan 0.000 0.484 145 K N 1.561 121.838 120.400 -0.204 0.000 2.103 145 K HA 0.203 4.522 4.320 -0.002 0.000 0.204 145 K C 2.565 179.152 176.600 -0.021 0.000 1.052 145 K CA 1.039 57.277 56.287 -0.082 0.000 0.945 145 K CB -0.474 31.993 32.500 -0.054 0.000 0.722 145 K HN 0.473 nan 8.250 nan 0.000 0.443 146 A N 1.113 123.920 122.820 -0.022 0.000 1.898 146 A HA -0.099 4.221 4.320 -0.002 0.000 0.216 146 A C 2.370 179.993 177.584 0.066 0.000 1.181 146 A CA 1.247 53.302 52.037 0.030 0.000 0.620 146 A CB -0.629 18.392 19.000 0.036 0.000 0.819 146 A HN 0.056 nan 8.150 nan 0.000 0.442 147 V N 0.104 120.046 119.914 0.047 0.000 2.407 147 V HA -0.175 3.944 4.120 -0.002 0.000 0.248 147 V C 2.803 178.977 176.094 0.133 0.000 1.055 147 V CA 1.788 64.154 62.300 0.109 0.000 1.049 147 V CB -1.512 30.376 31.823 0.109 0.000 0.662 147 V HN 0.609 nan 8.190 nan 0.000 0.455 148 G N 0.203 109.056 108.800 0.088 0.000 2.469 148 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.219 148 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.219 148 G C 1.730 176.707 174.900 0.128 0.000 1.150 148 G CA 0.784 45.944 45.100 0.100 0.000 0.763 148 G HN 0.466 nan 8.290 nan 0.000 0.561 149 R N 0.398 120.976 120.500 0.131 0.000 2.148 149 R HA 0.122 4.461 4.340 -0.002 0.000 0.227 149 R C 2.777 179.259 176.300 0.303 0.000 1.103 149 R CA 0.875 57.084 56.100 0.181 0.000 0.983 149 R CB -0.193 30.195 30.300 0.148 0.000 0.874 149 R HN 0.364 nan 8.270 nan 0.000 0.451 150 A N 0.979 123.963 122.820 0.273 0.000 2.123 150 A HA -0.061 4.258 4.320 -0.002 0.000 0.214 150 A C 1.672 179.453 177.584 0.328 0.000 1.152 150 A CA 0.515 52.759 52.037 0.345 0.000 0.728 150 A CB -0.035 19.116 19.000 0.251 0.000 0.814 150 A HN 0.249 nan 8.150 nan 0.000 0.464 151 E N -0.931 119.414 120.200 0.240 0.000 2.058 151 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 151 E C 1.618 178.294 176.600 0.127 0.000 0.997 151 E CA 1.481 57.987 56.400 0.176 0.000 0.801 151 E CB -0.286 29.501 29.700 0.144 0.000 0.746 151 E HN 0.707 nan 8.360 nan 0.000 0.450 152 F N 0.146 120.050 119.950 -0.076 0.000 2.161 152 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 152 F C 1.610 177.214 175.800 -0.326 0.000 1.089 152 F CA 1.354 59.190 58.000 -0.273 0.000 1.282 152 F CB -0.025 38.668 39.000 -0.512 0.000 1.010 152 F HN -0.053 nan 8.300 nan 0.000 0.485 153 F N -0.314 119.732 119.950 0.159 0.000 2.335 153 F HA 0.011 4.537 4.527 -0.002 0.000 0.296 153 F C 2.172 177.953 175.800 -0.032 0.000 1.091 153 F CA 0.712 58.746 58.000 0.057 0.000 1.399 153 F CB -0.770 38.292 39.000 0.103 0.000 1.067 153 F HN -0.107 nan 8.300 nan 0.000 0.520 154 I N -0.611 120.046 120.570 0.144 0.000 2.252 154 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 154 I C 2.223 178.337 176.117 -0.005 0.000 1.102 154 I CA 0.817 62.158 61.300 0.067 0.000 1.385 154 I CB -0.483 37.608 38.000 0.151 0.000 1.064 154 I HN -0.077 nan 8.210 nan 0.000 0.414 155 V N 1.007 120.882 119.914 -0.065 0.000 2.343 155 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 155 V C 2.376 178.372 176.094 -0.163 0.000 1.051 155 V CA 1.635 63.862 62.300 -0.121 0.000 1.036 155 V CB -0.501 31.211 31.823 -0.186 0.000 0.654 155 V HN 0.365 nan 8.190 nan 0.000 0.451 156 L N -0.569 120.510 121.223 -0.241 0.000 2.017 156 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 156 L C 2.492 179.313 176.870 -0.081 0.000 1.073 156 L CA 1.208 55.933 54.840 -0.192 0.000 0.745 156 L CB -0.625 41.319 42.059 -0.191 0.000 0.894 156 L HN 0.195 nan 8.230 nan 0.000 0.432 157 V N 0.767 120.652 119.914 -0.049 0.000 2.295 157 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 157 V C 2.589 178.668 176.094 -0.025 0.000 1.049 157 V CA 2.260 64.537 62.300 -0.039 0.000 1.024 157 V CB -0.750 31.032 31.823 -0.068 0.000 0.648 157 V HN 0.596 nan 8.190 nan 0.000 0.447 158 K N 0.308 120.698 120.400 -0.017 0.000 2.209 158 K HA -0.142 4.177 4.320 -0.002 0.000 0.204 158 K C 2.069 178.699 176.600 0.051 0.000 1.048 158 K CA 1.700 58.006 56.287 0.032 0.000 0.940 158 K CB -0.417 32.124 32.500 0.068 0.000 0.729 158 K HN 0.405 nan 8.250 nan 0.000 0.451 159 L N 1.042 122.271 121.223 0.010 0.000 2.093 159 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 159 L C 2.490 179.381 176.870 0.034 0.000 1.085 159 L CA 0.774 55.619 54.840 0.008 0.000 0.755 159 L CB -0.277 41.760 42.059 -0.037 0.000 0.904 159 L HN 0.172 nan 8.230 nan 0.000 0.435 160 L N -0.588 120.648 121.223 0.022 0.000 2.027 160 L HA -0.218 4.121 4.340 -0.002 0.000 0.206 160 L C 2.449 179.366 176.870 0.078 0.000 1.074 160 L CA 1.272 56.136 54.840 0.040 0.000 0.745 160 L CB -0.407 41.660 42.059 0.013 0.000 0.898 160 L HN 0.177 nan 8.230 nan 0.000 0.433 161 I N -0.136 120.477 120.570 0.071 0.000 2.208 161 I HA -0.333 3.836 4.170 -0.002 0.000 0.245 161 I C 2.364 178.579 176.117 0.163 0.000 1.097 161 I CA 1.537 62.898 61.300 0.101 0.000 1.363 161 I CB -0.247 37.794 38.000 0.069 0.000 1.051 161 I HN 0.255 nan 8.210 nan 0.000 0.413 162 L N 0.116 121.422 121.223 0.139 0.000 2.240 162 L HA -0.030 4.309 4.340 -0.002 0.000 0.211 162 L C 2.626 179.623 176.870 0.212 0.000 1.106 162 L CA 0.956 55.885 54.840 0.148 0.000 0.793 162 L CB -0.885 41.202 42.059 0.046 0.000 0.927 162 L HN 0.290 nan 8.230 nan 0.000 0.446 163 G N 0.505 109.426 108.800 0.202 0.000 2.421 163 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.216 163 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.216 163 G C 1.545 176.666 174.900 0.367 0.000 1.171 163 G CA 0.702 45.983 45.100 0.301 0.000 0.775 163 G HN 0.210 nan 8.290 nan 0.000 0.543 164 L N -0.182 121.202 121.223 0.269 0.000 1.989 164 L HA 0.052 4.391 4.340 -0.002 0.000 0.211 164 L C 2.487 179.552 176.870 0.325 0.000 1.071 164 L CA 1.903 56.901 54.840 0.262 0.000 0.749 164 L CB -0.826 41.351 42.059 0.198 0.000 0.890 164 L HN 0.227 nan 8.230 nan 0.000 0.431 165 F N -0.248 119.827 119.950 0.208 0.000 2.120 165 F HA -0.265 4.261 4.527 -0.003 0.000 0.300 165 F C 2.125 178.037 175.800 0.187 0.000 1.095 165 F CA 2.000 60.166 58.000 0.277 0.000 1.249 165 F CB -0.141 38.971 39.000 0.186 0.000 0.995 165 F HN 0.126 nan 8.300 nan 0.000 0.480 166 I N -1.162 119.555 120.570 0.244 0.000 2.162 166 I HA -0.279 3.890 4.170 -0.002 0.000 0.238 166 I C 2.067 178.045 176.117 -0.232 0.000 1.076 166 I CA 1.398 62.664 61.300 -0.057 0.000 1.353 166 I CB -0.643 37.235 38.000 -0.204 0.000 1.063 166 I HN -0.000 nan 8.210 nan 0.000 0.408 167 F N 0.666 120.625 119.950 0.016 0.000 2.367 167 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 167 F C 2.498 178.268 175.800 -0.051 0.000 1.094 167 F CA 0.974 58.964 58.000 -0.016 0.000 1.409 167 F CB -0.467 38.539 39.000 0.009 0.000 1.064 167 F HN -0.015 nan 8.300 nan 0.000 0.528 168 A N 0.094 122.986 122.820 0.121 0.000 1.930 168 A HA 0.073 4.392 4.320 -0.002 0.000 0.215 168 A C 2.508 179.963 177.584 -0.216 0.000 1.176 168 A CA 1.369 53.439 52.037 0.055 0.000 0.632 168 A CB -1.447 17.673 19.000 0.200 0.000 0.819 168 A HN 0.360 nan 8.150 nan 0.000 0.445 169 G N -0.094 108.378 108.800 -0.546 0.000 2.432 169 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.219 169 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.219 169 G C 1.484 175.997 174.900 -0.645 0.000 1.135 169 G CA 0.966 45.327 45.100 -1.232 0.000 0.767 169 G HN 0.422 nan 8.290 nan 0.000 0.550 170 L N 0.633 121.635 121.223 -0.367 0.000 2.201 170 L HA -0.019 4.320 4.340 -0.002 0.000 0.212 170 L C 2.649 179.415 176.870 -0.173 0.000 1.105 170 L CA 0.120 54.820 54.840 -0.232 0.000 0.775 170 L CB -0.317 41.639 42.059 -0.172 0.000 0.913 170 L HN 0.125 nan 8.230 nan 0.000 0.440 171 I N 0.130 120.609 120.570 -0.151 0.000 2.264 171 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 171 I C 2.253 178.285 176.117 -0.141 0.000 1.111 171 I CA 2.143 63.381 61.300 -0.103 0.000 1.382 171 I CB -1.553 36.413 38.000 -0.057 0.000 1.060 171 I HN 0.401 nan 8.210 nan 0.000 0.418 172 T N -1.261 113.165 114.554 -0.213 0.000 3.085 172 T HA 0.337 4.686 4.350 -0.002 0.000 0.264 172 T C 0.751 175.259 174.700 -0.321 0.000 1.019 172 T CA -0.467 61.493 62.100 -0.232 0.000 0.910 172 T CB -0.816 67.949 68.868 -0.172 0.000 1.059 172 T HN 0.266 nan 8.240 nan 0.000 0.542 173 I N 0.330 120.734 120.570 -0.277 0.000 2.813 173 I HA 0.338 4.507 4.170 -0.002 0.000 0.287 173 I C -0.361 175.622 176.117 -0.223 0.000 1.196 173 I CA -0.495 60.682 61.300 -0.205 0.000 1.421 173 I CB -0.056 37.869 38.000 -0.126 0.000 1.365 173 I HN 0.035 nan 8.210 nan 0.000 0.591 174 H N 6.069 125.140 119.070 0.001 0.000 2.782 174 H HA 0.253 4.809 4.556 -0.000 0.000 0.285 174 H C -1.821 173.533 175.328 0.044 0.000 1.093 174 H CA -1.498 54.567 56.048 0.028 0.000 1.410 174 H CB 0.601 30.392 29.762 0.048 0.000 1.439 174 H HN 0.490 nan 8.280 nan 0.000 0.469 175 P HA -0.167 nan 4.420 nan 0.000 0.219 175 P C 1.134 178.484 177.300 0.082 0.000 1.146 175 P CA 1.168 64.306 63.100 0.064 0.000 0.808 175 P CB 0.309 32.029 31.700 0.033 0.000 0.779 176 S N -2.581 113.194 115.700 0.126 0.000 2.474 176 S HA -0.151 4.318 4.470 -0.002 0.000 0.235 176 S C 1.213 175.919 174.600 0.178 0.000 0.997 176 S CA 0.746 59.020 58.200 0.123 0.000 0.949 176 S CB -1.014 62.259 63.200 0.122 0.000 0.766 176 S HN 0.157 nan 8.310 nan 0.000 0.517 177 Y N 0.793 121.125 120.300 0.053 0.000 2.751 177 Y HA 0.531 5.078 4.550 -0.006 0.000 0.289 177 Y C 1.060 176.983 175.900 0.040 0.000 1.110 177 Y CA -0.713 57.410 58.100 0.039 0.000 1.251 177 Y CB 0.447 38.929 38.460 0.037 0.000 1.178 177 Y HN 0.049 nan 8.280 nan 0.000 0.540 178 V N -0.223 119.681 119.914 -0.017 0.000 3.219 178 V HA 0.110 4.230 4.120 -0.002 0.000 0.240 178 V C 0.572 176.611 176.094 -0.093 0.000 1.222 178 V CA -0.027 62.248 62.300 -0.043 0.000 1.181 178 V CB 0.265 32.090 31.823 0.004 0.000 0.941 178 V HN 0.212 nan 8.190 nan 0.000 0.471 179 I N 4.335 124.856 120.570 -0.082 0.000 2.741 179 I HA 0.133 4.302 4.170 -0.002 0.000 0.288 179 I C -1.864 174.177 176.117 -0.127 0.000 1.192 179 I CA -1.465 59.786 61.300 -0.081 0.000 1.426 179 I CB 0.511 38.482 38.000 -0.048 0.000 1.367 179 I HN 0.126 nan 8.210 nan 0.000 0.563 180 P HA 0.017 nan 4.420 nan 0.000 0.267 180 P C -1.014 176.222 177.300 -0.107 0.000 1.205 180 P CA -0.073 62.958 63.100 -0.115 0.000 0.765 180 P CB 0.499 32.147 31.700 -0.087 0.000 0.828 181 D N 2.982 123.307 120.400 -0.125 0.000 2.343 181 D HA 0.078 4.717 4.640 -0.002 0.000 0.255 181 D C 0.700 176.963 176.300 -0.063 0.000 1.187 181 D CA -0.073 53.872 54.000 -0.091 0.000 0.875 181 D CB 0.385 41.128 40.800 -0.095 0.000 1.136 181 D HN 0.267 nan 8.370 nan 0.000 0.469 182 L N 2.597 123.793 121.223 -0.044 0.000 2.700 182 L HA 0.336 4.675 4.340 -0.002 0.000 0.234 182 L C 1.056 177.912 176.870 -0.023 0.000 1.156 182 L CA -0.525 54.294 54.840 -0.036 0.000 0.946 182 L CB -0.058 41.982 42.059 -0.032 0.000 1.216 182 L HN 0.321 nan 8.230 nan 0.000 0.493 183 A N 0.992 123.802 122.820 -0.017 0.000 2.511 183 A HA 0.199 4.518 4.320 -0.002 0.000 0.242 183 A C -1.333 176.249 177.584 -0.002 0.000 1.069 183 A CA -0.799 51.236 52.037 -0.004 0.000 0.763 183 A CB 0.029 19.031 19.000 0.004 0.000 1.001 183 A HN 0.028 nan 8.150 nan 0.000 0.498 184 P HA -0.210 nan 4.420 nan 0.000 0.216 184 P C 1.645 178.958 177.300 0.023 0.000 1.150 184 P CA 2.185 65.291 63.100 0.009 0.000 0.843 184 P CB 0.077 31.787 31.700 0.016 0.000 0.787 185 S N -1.331 114.389 115.700 0.034 0.000 2.436 185 S HA 0.075 4.544 4.470 -0.002 0.000 0.228 185 S C 2.029 176.657 174.600 0.045 0.000 1.014 185 S CA 0.738 58.972 58.200 0.056 0.000 0.950 185 S CB -1.108 62.127 63.200 0.058 0.000 0.784 185 S HN 0.100 nan 8.310 nan 0.000 0.504 186 A N 1.481 124.311 122.820 0.017 0.000 1.929 186 A HA 0.207 4.526 4.320 -0.002 0.000 0.216 186 A C 2.304 179.872 177.584 -0.026 0.000 1.176 186 A CA 1.215 53.248 52.037 -0.005 0.000 0.628 186 A CB -0.854 18.133 19.000 -0.020 0.000 0.816 186 A HN 0.407 nan 8.150 nan 0.000 0.444 187 V N 0.681 120.578 119.914 -0.028 0.000 2.453 187 V HA -0.188 3.931 4.120 -0.002 0.000 0.247 187 V C 2.965 179.023 176.094 -0.060 0.000 1.048 187 V CA 2.271 64.541 62.300 -0.050 0.000 1.049 187 V CB -0.581 31.215 31.823 -0.045 0.000 0.672 187 V HN 0.794 nan 8.190 nan 0.000 0.457 188 S N 0.668 116.354 115.700 -0.024 0.000 2.436 188 S HA -0.017 4.452 4.470 -0.002 0.000 0.228 188 S C 2.034 176.666 174.600 0.054 0.000 1.014 188 S CA 1.211 59.389 58.200 -0.037 0.000 0.950 188 S CB -0.326 62.908 63.200 0.057 0.000 0.784 188 S HN 0.505 nan 8.310 nan 0.000 0.504 189 G N 1.688 110.547 108.800 0.098 0.000 2.408 189 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.217 189 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.217 189 G C 1.462 176.352 174.900 -0.017 0.000 1.150 189 G CA 0.893 46.059 45.100 0.110 0.000 0.776 189 G HN 0.434 nan 8.290 nan 0.000 0.542 190 M N 0.332 119.886 119.600 -0.078 0.000 2.159 190 M HA 0.037 4.516 4.480 -0.002 0.000 0.263 190 M C 2.388 178.595 176.300 -0.153 0.000 1.063 190 M CA 1.327 56.538 55.300 -0.147 0.000 1.110 190 M CB -0.390 32.128 32.600 -0.137 0.000 1.374 190 M HN 0.273 nan 8.290 nan 0.000 0.411 191 I N -0.867 119.613 120.570 -0.151 0.000 2.406 191 I HA -0.245 3.924 4.170 -0.002 0.000 0.249 191 I C 1.905 177.920 176.117 -0.171 0.000 1.122 191 I CA 0.672 61.864 61.300 -0.180 0.000 1.431 191 I CB -0.414 37.431 38.000 -0.259 0.000 1.087 191 I HN 0.064 nan 8.210 nan 0.000 0.424 192 F N 1.175 121.064 119.950 -0.100 0.000 2.146 192 F HA -0.160 4.366 4.527 -0.002 0.000 0.298 192 F C 2.625 178.263 175.800 -0.271 0.000 1.096 192 F CA 1.237 59.104 58.000 -0.221 0.000 1.275 192 F CB -1.027 37.741 39.000 -0.388 0.000 1.008 192 F HN -0.010 nan 8.300 nan 0.000 0.480 193 A N -0.098 122.676 122.820 -0.077 0.000 1.933 193 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 193 A C 2.411 179.969 177.584 -0.044 0.000 1.175 193 A CA 2.101 54.054 52.037 -0.141 0.000 0.628 193 A CB -1.281 17.506 19.000 -0.355 0.000 0.814 193 A HN 0.416 nan 8.150 nan 0.000 0.444 194 S N 0.363 116.029 115.700 -0.057 0.000 2.383 194 S HA -0.075 4.394 4.470 -0.002 0.000 0.229 194 S C 2.059 176.836 174.600 0.294 0.000 1.030 194 S CA 1.595 59.833 58.200 0.065 0.000 1.002 194 S CB -0.706 62.509 63.200 0.025 0.000 0.829 194 S HN 0.965 nan 8.310 nan 0.000 0.467 195 A N 1.808 124.777 122.820 0.247 0.000 1.877 195 A HA 0.127 4.446 4.320 -0.002 0.000 0.216 195 A C 2.270 180.043 177.584 0.314 0.000 1.186 195 A CA 1.439 53.642 52.037 0.277 0.000 0.620 195 A CB -0.798 18.323 19.000 0.202 0.000 0.822 195 A HN 0.598 nan 8.150 nan 0.000 0.443 196 I N -2.067 118.651 120.570 0.247 0.000 2.315 196 I HA -0.178 3.991 4.170 -0.002 0.000 0.248 196 I C 1.410 177.681 176.117 0.258 0.000 1.117 196 I CA 1.036 62.471 61.300 0.225 0.000 1.404 196 I CB -0.169 37.944 38.000 0.188 0.000 1.071 196 I HN 0.252 nan 8.210 nan 0.000 0.419 197 F N -0.315 119.691 119.950 0.094 0.000 2.731 197 F HA 0.056 4.582 4.527 -0.002 0.000 0.304 197 F C 1.746 177.729 175.800 0.306 0.000 1.133 197 F CA 0.223 58.274 58.000 0.086 0.000 1.380 197 F CB -0.700 38.220 39.000 -0.133 0.000 1.079 197 F HN -0.012 nan 8.300 nan 0.000 0.550 198 F N 0.498 120.664 119.950 0.361 0.000 2.171 198 F HA -0.233 4.293 4.527 -0.002 0.000 0.300 198 F C 2.178 178.208 175.800 0.383 0.000 1.090 198 F CA 0.656 58.919 58.000 0.437 0.000 1.293 198 F CB 0.126 39.369 39.000 0.404 0.000 1.013 198 F HN 0.057 nan 8.300 nan 0.000 0.486 199 L N -1.145 120.347 121.223 0.448 0.000 2.349 199 L HA -0.109 4.230 4.340 -0.002 0.000 0.220 199 L C 1.870 178.821 176.870 0.135 0.000 1.130 199 L CA 1.527 56.505 54.840 0.231 0.000 0.791 199 L CB -1.761 40.399 42.059 0.170 0.000 0.918 199 L HN -0.133 nan 8.230 nan 0.000 0.444 200 S N -1.054 114.731 115.700 0.140 0.000 2.465 200 S HA -0.101 4.368 4.470 -0.002 0.000 0.241 200 S C 0.595 175.096 174.600 -0.166 0.000 1.000 200 S CA 1.310 59.470 58.200 -0.067 0.000 0.964 200 S CB -0.579 62.543 63.200 -0.130 0.000 0.763 200 S HN 0.697 nan 8.310 nan 0.000 0.512 201 Y N 0.658 121.108 120.300 0.250 0.000 2.722 201 Y HA 0.356 4.904 4.550 -0.003 0.000 0.314 201 Y C 1.124 177.010 175.900 -0.023 0.000 1.008 201 Y CA -0.559 57.624 58.100 0.139 0.000 1.294 201 Y CB -0.553 38.029 38.460 0.203 0.000 1.231 201 Y HN 0.263 nan 8.280 nan 0.000 0.558 202 M N -2.062 117.535 119.600 -0.005 0.000 2.704 202 M HA 0.334 4.813 4.480 -0.002 0.000 0.215 202 M C 1.371 177.599 176.300 -0.120 0.000 1.156 202 M CA 0.698 55.874 55.300 -0.208 0.000 1.002 202 M CB -0.250 32.141 32.600 -0.349 0.000 1.781 202 M HN 0.372 nan 8.290 nan 0.000 0.486 203 G N 0.763 109.448 108.800 -0.191 0.000 2.498 203 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.219 203 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.219 203 G C 0.891 175.685 174.900 -0.176 0.000 1.119 203 G CA 0.389 45.379 45.100 -0.182 0.000 0.766 203 G HN 0.529 nan 8.290 nan 0.000 0.552 204 F N 1.610 121.485 119.950 -0.124 0.000 2.126 204 F HA 0.011 4.537 4.527 -0.002 0.000 0.299 204 F C 2.780 178.601 175.800 0.034 0.000 1.096 204 F CA 0.892 58.759 58.000 -0.222 0.000 1.255 204 F CB -0.746 37.841 39.000 -0.688 0.000 0.997 204 F HN 0.166 nan 8.300 nan 0.000 0.479 205 G N 0.615 109.592 108.800 0.295 0.000 2.524 205 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.215 205 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.215 205 G C 1.792 176.945 174.900 0.422 0.000 1.239 205 G CA 1.736 47.068 45.100 0.387 0.000 0.798 205 G HN 0.331 nan 8.290 nan 0.000 0.557 206 V N -0.362 119.773 119.914 0.368 0.000 2.568 206 V HA -0.134 3.985 4.120 -0.002 0.000 0.253 206 V C 2.643 178.844 176.094 0.179 0.000 1.072 206 V CA 1.708 64.160 62.300 0.253 0.000 1.084 206 V CB -0.608 31.329 31.823 0.190 0.000 0.676 206 V HN 0.404 nan 8.190 nan 0.000 0.469 207 I N 1.969 122.641 120.570 0.169 0.000 2.193 207 I HA -0.168 4.001 4.170 -0.002 0.000 0.240 207 I C 2.943 179.170 176.117 0.185 0.000 1.084 207 I CA 2.070 63.457 61.300 0.145 0.000 1.365 207 I CB -0.684 37.384 38.000 0.113 0.000 1.064 207 I HN 0.523 nan 8.210 nan 0.000 0.410 208 T N -2.369 112.337 114.554 0.253 0.000 2.904 208 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 208 T C 1.434 176.250 174.700 0.192 0.000 1.059 208 T CA 1.319 63.576 62.100 0.261 0.000 1.137 208 T CB -0.788 68.302 68.868 0.369 0.000 0.879 208 T HN 0.289 nan 8.240 nan 0.000 0.467 209 N N 1.437 120.267 118.700 0.216 0.000 2.550 209 N HA 0.247 4.986 4.740 -0.002 0.000 0.186 209 N C 1.384 176.981 175.510 0.145 0.000 1.110 209 N CA 0.585 53.748 53.050 0.187 0.000 0.912 209 N CB -0.068 38.554 38.487 0.225 0.000 0.968 209 N HN 0.593 nan 8.380 nan 0.000 0.448 210 A N -0.284 122.612 122.820 0.128 0.000 2.503 210 A HA 0.148 4.467 4.320 -0.002 0.000 0.263 210 A C 1.768 179.428 177.584 0.127 0.000 1.258 210 A CA -0.304 51.785 52.037 0.088 0.000 0.936 210 A CB -0.125 18.905 19.000 0.050 0.000 1.070 210 A HN 0.243 nan 8.150 nan 0.000 0.522 211 S N 0.490 116.270 115.700 0.134 0.000 2.400 211 S HA -0.189 4.280 4.470 -0.002 0.000 0.232 211 S C 1.289 175.943 174.600 0.089 0.000 1.025 211 S CA 1.449 59.720 58.200 0.119 0.000 0.993 211 S CB -0.377 62.907 63.200 0.140 0.000 0.808 211 S HN 0.642 nan 8.310 nan 0.000 0.478 212 E N 0.322 120.576 120.200 0.091 0.000 2.358 212 E HA -0.029 4.320 4.350 -0.002 0.000 0.195 212 E C 0.676 177.224 176.600 -0.087 0.000 1.010 212 E CA 0.641 57.042 56.400 0.002 0.000 0.856 212 E CB -0.125 29.554 29.700 -0.036 0.000 0.795 212 E HN 0.714 nan 8.360 nan 0.000 0.504 213 H N -0.350 118.662 119.070 -0.096 0.000 2.519 213 H HA 0.274 4.830 4.556 -0.001 0.000 0.289 213 H C -0.133 175.163 175.328 -0.053 0.000 1.040 213 H CA 0.145 56.128 56.048 -0.108 0.000 1.165 213 H CB 0.124 29.791 29.762 -0.158 0.000 1.462 213 H HN -0.030 nan 8.280 nan 0.000 0.555 214 I N 0.908 121.511 120.570 0.055 0.000 2.406 214 I HA 0.110 4.279 4.170 -0.002 0.000 0.290 214 I C 0.045 176.166 176.117 0.007 0.000 0.999 214 I CA -0.975 60.345 61.300 0.034 0.000 1.124 214 I CB 1.722 39.748 38.000 0.043 0.000 1.289 214 I HN 0.049 nan 8.210 nan 0.000 0.441 215 E N 5.339 125.538 120.200 -0.003 0.000 2.452 215 E HA -0.087 4.262 4.350 -0.002 0.000 0.261 215 E C 0.199 176.794 176.600 -0.009 0.000 0.987 215 E CA 0.404 56.798 56.400 -0.010 0.000 0.926 215 E CB 0.280 29.974 29.700 -0.010 0.000 0.934 215 E HN 0.539 nan 8.360 nan 0.000 0.452 216 N N 3.585 122.280 118.700 -0.007 0.000 2.686 216 N HA -0.169 4.570 4.740 -0.002 0.000 0.261 216 N C -1.921 173.588 175.510 -0.001 0.000 1.001 216 N CA 0.455 53.502 53.050 -0.005 0.000 0.764 216 N CB -0.270 38.212 38.487 -0.008 0.000 0.898 216 N HN 0.301 nan 8.380 nan 0.000 0.544 217 P HA -0.167 nan 4.420 nan 0.000 0.218 217 P C 1.061 178.380 177.300 0.031 0.000 1.149 217 P CA 1.224 64.340 63.100 0.027 0.000 0.817 217 P CB 0.138 31.864 31.700 0.043 0.000 0.785 218 K N -0.041 120.372 120.400 0.022 0.000 2.209 218 K HA -0.136 4.183 4.320 -0.002 0.000 0.204 218 K C 2.340 178.938 176.600 -0.003 0.000 1.048 218 K CA 1.145 57.440 56.287 0.013 0.000 0.940 218 K CB -0.107 32.397 32.500 0.006 0.000 0.729 218 K HN 0.123 nan 8.250 nan 0.000 0.451 219 K N 0.409 120.805 120.400 -0.007 0.000 2.121 219 K HA -0.009 4.310 4.320 -0.002 0.000 0.203 219 K C 1.454 178.041 176.600 -0.022 0.000 1.041 219 K CA 0.768 57.044 56.287 -0.018 0.000 0.969 219 K CB 0.224 32.712 32.500 -0.020 0.000 0.799 219 K HN 0.014 nan 8.250 nan 0.000 0.456 220 N N 0.756 119.442 118.700 -0.023 0.000 2.416 220 N HA -0.066 4.673 4.740 -0.002 0.000 0.177 220 N C 1.725 177.225 175.510 -0.017 0.000 1.036 220 N CA 0.426 53.450 53.050 -0.043 0.000 0.901 220 N CB 0.122 38.575 38.487 -0.057 0.000 0.976 220 N HN -0.026 nan 8.380 nan 0.000 0.444 221 V N 2.090 122.019 119.914 0.026 0.000 2.270 221 V HA -0.122 3.997 4.120 -0.002 0.000 0.245 221 V C -0.674 175.465 176.094 0.076 0.000 1.043 221 V CA 1.748 64.090 62.300 0.071 0.000 1.014 221 V CB -1.227 30.671 31.823 0.125 0.000 0.645 221 V HN 0.189 nan 8.190 nan 0.000 0.447 222 P HA -0.127 nan 4.420 nan 0.000 0.216 222 P C 1.668 179.003 177.300 0.059 0.000 1.153 222 P CA 1.398 64.531 63.100 0.055 0.000 0.848 222 P CB -0.110 31.589 31.700 -0.002 0.000 0.787 223 R N -0.423 120.086 120.500 0.015 0.000 2.092 223 R HA -0.013 4.326 4.340 -0.002 0.000 0.231 223 R C 2.282 178.572 176.300 -0.016 0.000 1.119 223 R CA 1.502 57.607 56.100 0.007 0.000 0.970 223 R CB -1.050 29.209 30.300 -0.068 0.000 0.864 223 R HN 0.147 nan 8.270 nan 0.000 0.440 224 A N 1.097 123.885 122.820 -0.053 0.000 1.969 224 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 224 A C 2.109 179.674 177.584 -0.031 0.000 1.169 224 A CA 1.039 53.030 52.037 -0.077 0.000 0.635 224 A CB -0.344 18.618 19.000 -0.062 0.000 0.810 224 A HN 0.161 nan 8.150 nan 0.000 0.445 225 I N -2.167 118.415 120.570 0.020 0.000 2.202 225 I HA -0.182 3.987 4.170 -0.002 0.000 0.242 225 I C 2.309 178.449 176.117 0.038 0.000 1.091 225 I CA 1.326 62.620 61.300 -0.009 0.000 1.368 225 I CB -0.274 37.771 38.000 0.075 0.000 1.058 225 I HN 0.412 nan 8.210 nan 0.000 0.410 226 F N 1.542 121.472 119.950 -0.033 0.000 2.113 226 F HA -0.154 4.372 4.527 -0.001 0.000 0.297 226 F C 2.289 178.083 175.800 -0.009 0.000 1.103 226 F CA 1.546 59.542 58.000 -0.006 0.000 1.248 226 F CB -0.274 38.735 39.000 0.015 0.000 0.999 226 F HN -0.115 nan 8.300 nan 0.000 0.475 227 I N -0.050 120.505 120.570 -0.025 0.000 2.163 227 I HA -0.355 3.815 4.170 -0.002 0.000 0.243 227 I C 2.677 178.731 176.117 -0.104 0.000 1.085 227 I CA 1.666 62.905 61.300 -0.102 0.000 1.347 227 I CB -0.757 37.195 38.000 -0.080 0.000 1.044 227 I HN 0.280 nan 8.210 nan 0.000 0.408 228 S N 1.085 116.736 115.700 -0.082 0.000 2.382 228 S HA -0.146 4.323 4.470 -0.002 0.000 0.228 228 S C 2.000 176.550 174.600 -0.084 0.000 1.027 228 S CA 0.976 59.133 58.200 -0.071 0.000 0.991 228 S CB -0.846 62.312 63.200 -0.070 0.000 0.823 228 S HN 0.409 nan 8.310 nan 0.000 0.469 229 I N 1.487 121.999 120.570 -0.097 0.000 2.179 229 I HA -0.143 4.026 4.170 -0.002 0.000 0.242 229 I C 2.487 178.590 176.117 -0.023 0.000 1.088 229 I CA 1.228 62.523 61.300 -0.009 0.000 1.357 229 I CB -0.399 37.568 38.000 -0.055 0.000 1.051 229 I HN 0.286 nan 8.210 nan 0.000 0.409 230 L N 0.239 121.370 121.223 -0.154 0.000 2.046 230 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 230 L C 2.548 179.469 176.870 0.085 0.000 1.077 230 L CA 1.468 56.271 54.840 -0.061 0.000 0.747 230 L CB -0.538 41.391 42.059 -0.217 0.000 0.896 230 L HN 0.225 nan 8.230 nan 0.000 0.432 231 I N 0.066 120.622 120.570 -0.024 0.000 2.091 231 I HA -0.293 3.876 4.170 -0.002 0.000 0.239 231 I C 2.568 178.626 176.117 -0.100 0.000 1.061 231 I CA 1.901 63.180 61.300 -0.036 0.000 1.317 231 I CB -0.428 37.545 38.000 -0.046 0.000 1.031 231 I HN 0.195 nan 8.210 nan 0.000 0.401 232 V N -1.588 118.180 119.914 -0.243 0.000 2.515 232 V HA -0.274 3.845 4.120 -0.002 0.000 0.250 232 V C 2.341 177.923 176.094 -0.854 0.000 1.058 232 V CA 1.545 63.428 62.300 -0.696 0.000 1.064 232 V CB -0.789 30.516 31.823 -0.864 0.000 0.675 232 V HN 0.421 nan 8.190 nan 0.000 0.461 233 M N -0.378 119.087 119.600 -0.225 0.000 2.080 233 M HA -0.138 4.341 4.480 -0.002 0.000 0.260 233 M C 2.087 178.300 176.300 -0.144 0.000 1.068 233 M CA 2.425 57.708 55.300 -0.030 0.000 1.109 233 M CB -0.262 32.364 32.600 0.044 0.000 1.342 233 M HN 0.401 nan 8.290 nan 0.000 0.405 234 F N -0.853 119.012 119.950 -0.142 0.000 2.146 234 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 234 F C 2.203 177.922 175.800 -0.136 0.000 1.096 234 F CA 1.287 59.224 58.000 -0.105 0.000 1.275 234 F CB -0.741 38.214 39.000 -0.075 0.000 1.008 234 F HN -0.078 nan 8.300 nan 0.000 0.480 235 V N -0.885 119.002 119.914 -0.046 0.000 2.295 235 V HA -0.320 3.799 4.120 -0.002 0.000 0.246 235 V C 2.118 178.144 176.094 -0.113 0.000 1.049 235 V CA 1.721 63.954 62.300 -0.112 0.000 1.024 235 V CB -0.821 30.884 31.823 -0.196 0.000 0.648 235 V HN 0.251 nan 8.190 nan 0.000 0.447 236 Y N -0.009 120.117 120.300 -0.290 0.000 2.145 236 Y HA -0.160 4.390 4.550 0.000 0.000 0.286 236 Y C 2.537 178.197 175.900 -0.400 0.000 1.145 236 Y CA 0.924 58.650 58.100 -0.622 0.000 1.148 236 Y CB -1.357 36.397 38.460 -1.177 0.000 0.981 236 Y HN 0.051 nan 8.280 nan 0.000 0.507 237 V N -0.379 119.505 119.914 -0.051 0.000 2.358 237 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 237 V C 2.596 178.704 176.094 0.023 0.000 1.047 237 V CA 1.875 64.186 62.300 0.018 0.000 1.035 237 V CB -1.412 30.378 31.823 -0.055 0.000 0.658 237 V HN 0.520 nan 8.190 nan 0.000 0.452 238 G N -0.291 108.501 108.800 -0.014 0.000 2.440 238 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 238 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 238 G C 1.656 176.584 174.900 0.047 0.000 1.154 238 G CA 1.351 46.430 45.100 -0.036 0.000 0.767 238 G HN 0.393 nan 8.290 nan 0.000 0.552 239 V N 1.192 121.162 119.914 0.093 0.000 2.379 239 V HA -0.008 4.111 4.120 -0.002 0.000 0.245 239 V C 3.268 179.558 176.094 0.326 0.000 1.044 239 V CA 1.814 64.226 62.300 0.186 0.000 1.036 239 V CB -0.561 31.230 31.823 -0.054 0.000 0.664 239 V HN 0.472 nan 8.190 nan 0.000 0.453 240 A N 0.005 123.056 122.820 0.384 0.000 1.902 240 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 240 A C 2.171 179.956 177.584 0.335 0.000 1.181 240 A CA 1.792 54.154 52.037 0.541 0.000 0.623 240 A CB -0.492 18.810 19.000 0.503 0.000 0.818 240 A HN 0.490 nan 8.150 nan 0.000 0.443 241 I N -0.906 119.782 120.570 0.195 0.000 2.142 241 I HA -0.219 3.950 4.170 -0.002 0.000 0.240 241 I C 2.867 179.038 176.117 0.089 0.000 1.078 241 I CA 1.566 62.928 61.300 0.105 0.000 1.343 241 I CB -0.338 37.678 38.000 0.026 0.000 1.046 241 I HN 0.413 nan 8.210 nan 0.000 0.405 242 S N 0.505 116.243 115.700 0.064 0.000 2.359 242 S HA -0.212 4.258 4.470 -0.002 0.000 0.224 242 S C 2.185 176.788 174.600 0.005 0.000 1.035 242 S CA 1.580 59.730 58.200 -0.082 0.000 1.018 242 S CB -0.254 62.846 63.200 -0.166 0.000 0.876 242 S HN 0.465 nan 8.310 nan 0.000 0.448 243 A N 1.081 124.110 122.820 0.349 0.000 1.873 243 A HA 0.052 4.371 4.320 -0.002 0.000 0.215 243 A C 2.172 179.966 177.584 0.350 0.000 1.186 243 A CA 1.471 53.795 52.037 0.477 0.000 0.616 243 A CB -0.790 18.572 19.000 0.603 0.000 0.823 243 A HN 0.606 nan 8.150 nan 0.000 0.442 244 I N -0.305 120.465 120.570 0.332 0.000 2.394 244 I HA -0.160 4.009 4.170 -0.002 0.000 0.251 244 I C 2.392 178.686 176.117 0.294 0.000 1.136 244 I CA 1.097 62.585 61.300 0.314 0.000 1.425 244 I CB -0.205 37.957 38.000 0.270 0.000 1.079 244 I HN 0.402 nan 8.210 nan 0.000 0.425 245 G N -0.323 108.594 108.800 0.195 0.000 2.848 245 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.208 245 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.208 245 G C 1.183 176.177 174.900 0.157 0.000 1.152 245 G CA 0.221 45.421 45.100 0.168 0.000 0.789 245 G HN 0.304 nan 8.290 nan 0.000 0.531 246 N N -0.950 117.834 118.700 0.140 0.000 2.193 246 N HA 0.163 4.902 4.740 -0.002 0.000 0.210 246 N C -0.752 174.886 175.510 0.214 0.000 1.215 246 N CA -0.103 53.036 53.050 0.148 0.000 0.901 246 N CB 1.369 39.879 38.487 0.037 0.000 1.060 246 N HN 0.232 nan 8.380 nan 0.000 0.508 247 L N 2.118 123.460 121.223 0.199 0.000 2.436 247 L HA 0.525 4.864 4.340 -0.002 0.000 0.268 247 L C -2.511 174.407 176.870 0.081 0.000 0.974 247 L CA -1.776 53.159 54.840 0.159 0.000 0.826 247 L CB 1.799 43.983 42.059 0.209 0.000 1.291 247 L HN -0.172 nan 8.230 nan 0.000 0.406 248 P HA -0.041 nan 4.420 nan 0.000 0.261 248 P C 1.026 178.309 177.300 -0.028 0.000 1.173 248 P CA 0.256 63.301 63.100 -0.092 0.000 0.760 248 P CB 0.538 32.197 31.700 -0.069 0.000 0.783 249 I N 3.239 123.762 120.570 -0.077 0.000 2.423 249 I HA -0.254 3.915 4.170 -0.002 0.000 0.254 249 I C 1.760 177.912 176.117 0.060 0.000 1.151 249 I CA 1.739 63.077 61.300 0.063 0.000 1.421 249 I CB -0.392 37.706 38.000 0.163 0.000 1.079 249 I HN 0.409 nan 8.210 nan 0.000 0.431 250 D N -0.826 119.585 120.400 0.019 0.000 2.323 250 D HA -0.147 4.492 4.640 -0.002 0.000 0.209 250 D C 1.543 177.868 176.300 0.042 0.000 0.973 250 D CA 0.625 54.643 54.000 0.030 0.000 0.874 250 D CB -0.347 40.459 40.800 0.011 0.000 0.930 250 D HN 0.489 nan 8.370 nan 0.000 0.521 251 E N 0.440 120.667 120.200 0.045 0.000 2.230 251 E HA 0.048 4.397 4.350 -0.002 0.000 0.192 251 E C 2.387 179.046 176.600 0.098 0.000 0.987 251 E CA -0.034 56.404 56.400 0.063 0.000 0.841 251 E CB 0.188 29.922 29.700 0.056 0.000 0.783 251 E HN 0.290 nan 8.360 nan 0.000 0.481 252 L N 0.753 122.051 121.223 0.125 0.000 2.083 252 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 252 L C 2.324 179.280 176.870 0.143 0.000 1.083 252 L CA 1.079 56.022 54.840 0.173 0.000 0.752 252 L CB -0.209 41.982 42.059 0.219 0.000 0.899 252 L HN 0.154 nan 8.230 nan 0.000 0.433 253 I N -0.154 120.480 120.570 0.106 0.000 2.353 253 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 253 I C 2.576 178.739 176.117 0.076 0.000 1.119 253 I CA 1.057 62.410 61.300 0.088 0.000 1.417 253 I CB -0.240 37.801 38.000 0.069 0.000 1.078 253 I HN 0.309 nan 8.210 nan 0.000 0.421 254 K N 1.802 122.242 120.400 0.068 0.000 2.155 254 K HA 0.017 4.336 4.320 -0.002 0.000 0.203 254 K C 1.452 178.087 176.600 0.059 0.000 1.052 254 K CA 1.303 57.623 56.287 0.056 0.000 0.948 254 K CB -0.204 32.323 32.500 0.045 0.000 0.728 254 K HN 0.184 nan 8.250 nan 0.000 0.448 255 A N 1.682 124.546 122.820 0.072 0.000 2.929 255 A HA 0.152 4.471 4.320 -0.002 0.000 0.279 255 A C 1.569 179.191 177.584 0.063 0.000 1.418 255 A CA -0.123 51.953 52.037 0.065 0.000 1.035 255 A CB -0.220 18.831 19.000 0.086 0.000 1.047 255 A HN 0.375 nan 8.150 nan 0.000 0.609 256 S N 0.281 116.024 115.700 0.072 0.000 2.356 256 S HA -0.197 4.272 4.470 -0.002 0.000 0.223 256 S C 1.731 176.374 174.600 0.071 0.000 1.032 256 S CA 2.111 60.369 58.200 0.097 0.000 1.005 256 S CB -0.148 63.109 63.200 0.094 0.000 0.867 256 S HN 0.713 nan 8.310 nan 0.000 0.449 257 E N 1.564 121.777 120.200 0.021 0.000 2.265 257 E HA -0.056 4.293 4.350 -0.002 0.000 0.196 257 E C 0.676 177.123 176.600 -0.256 0.000 0.996 257 E CA 1.134 57.520 56.400 -0.023 0.000 0.832 257 E CB -0.000 29.701 29.700 0.003 0.000 0.756 257 E HN 0.738 nan 8.360 nan 0.000 0.491 258 N N -1.394 117.073 118.700 -0.389 0.000 2.588 258 N HA 0.220 4.959 4.740 -0.002 0.000 0.298 258 N C 0.531 175.780 175.510 -0.436 0.000 1.718 258 N CA 0.453 52.893 53.050 -1.017 0.000 0.888 258 N CB 0.090 38.070 38.487 -0.845 0.000 1.389 258 N HN 0.009 nan 8.380 nan 0.000 0.491 259 A N 0.940 123.708 122.820 -0.086 0.000 1.927 259 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 259 A C 1.952 179.625 177.584 0.148 0.000 1.185 259 A CA 1.231 53.347 52.037 0.131 0.000 0.639 259 A CB -0.553 18.644 19.000 0.329 0.000 0.820 259 A HN 0.378 nan 8.150 nan 0.000 0.451 260 L N -1.442 119.855 121.223 0.123 0.000 2.395 260 L HA -0.050 4.289 4.340 -0.002 0.000 0.218 260 L C 2.902 179.868 176.870 0.160 0.000 1.130 260 L CA 0.624 55.472 54.840 0.014 0.000 0.826 260 L CB -0.420 41.426 42.059 -0.355 0.000 0.941 260 L HN 0.473 nan 8.230 nan 0.000 0.451 261 A N -0.272 122.670 122.820 0.204 0.000 1.898 261 A HA -0.069 4.250 4.320 -0.002 0.000 0.214 261 A C 2.263 180.023 177.584 0.294 0.000 1.183 261 A CA 0.978 53.078 52.037 0.104 0.000 0.622 261 A CB -0.483 18.369 19.000 -0.246 0.000 0.824 261 A HN 0.143 nan 8.150 nan 0.000 0.444 262 V N -0.005 120.086 119.914 0.296 0.000 2.427 262 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 262 V C 2.952 179.192 176.094 0.243 0.000 1.051 262 V CA 1.796 64.269 62.300 0.289 0.000 1.048 262 V CB -1.032 30.915 31.823 0.206 0.000 0.666 262 V HN 0.576 nan 8.190 nan 0.000 0.456 263 A N -0.233 122.756 122.820 0.281 0.000 2.066 263 A HA 0.080 4.399 4.320 -0.002 0.000 0.218 263 A C 2.316 180.113 177.584 0.354 0.000 1.157 263 A CA 1.544 53.800 52.037 0.365 0.000 0.670 263 A CB -0.439 18.850 19.000 0.481 0.000 0.804 263 A HN 0.538 nan 8.150 nan 0.000 0.453 264 A N -0.087 122.887 122.820 0.256 0.000 2.016 264 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 264 A C 2.001 179.335 177.584 -0.417 0.000 1.162 264 A CA 1.382 53.290 52.037 -0.215 0.000 0.662 264 A CB -0.286 18.755 19.000 0.069 0.000 0.812 264 A HN 0.505 nan 8.150 nan 0.000 0.450 265 K N -0.192 120.177 120.400 -0.053 0.000 2.020 265 K HA -0.152 4.167 4.320 -0.002 0.000 0.212 265 K C -0.701 175.874 176.600 -0.042 0.000 1.050 265 K CA 1.936 58.212 56.287 -0.019 0.000 0.929 265 K CB -1.168 31.368 32.500 0.060 0.000 0.714 265 K HN 0.315 nan 8.250 nan 0.000 0.443 266 P HA -0.193 nan 4.420 nan 0.000 0.217 266 P C 1.019 178.415 177.300 0.161 0.000 1.151 266 P CA 1.425 64.601 63.100 0.128 0.000 0.849 266 P CB -0.016 31.828 31.700 0.239 0.000 0.787 267 F N -4.616 115.344 119.950 0.016 0.000 2.728 267 F HA 0.418 4.943 4.527 -0.003 0.000 0.314 267 F C 1.133 176.935 175.800 0.005 0.000 1.094 267 F CA -0.043 57.951 58.000 -0.011 0.000 1.217 267 F CB -0.495 38.468 39.000 -0.062 0.000 1.056 267 F HN -0.268 nan 8.300 nan 0.000 0.577 268 L N 0.440 121.455 121.223 -0.346 0.000 3.086 268 L HA 0.555 4.894 4.340 -0.002 0.000 0.274 268 L C 1.212 178.033 176.870 -0.081 0.000 1.184 268 L CA 0.152 54.877 54.840 -0.192 0.000 1.002 268 L CB 0.421 42.311 42.059 -0.282 0.000 1.383 268 L HN 0.405 nan 8.230 nan 0.000 0.582 269 G N 1.052 109.811 108.800 -0.067 0.000 2.645 269 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.246 269 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.246 269 G C 0.456 175.367 174.900 0.017 0.000 1.322 269 G CA 0.187 45.278 45.100 -0.014 0.000 0.898 269 G HN 0.227 nan 8.290 nan 0.000 0.573 270 N N -0.227 118.487 118.700 0.023 0.000 2.309 270 N HA -0.037 4.702 4.740 -0.002 0.000 0.182 270 N C 2.445 178.025 175.510 0.118 0.000 1.018 270 N CA 1.381 54.462 53.050 0.052 0.000 0.876 270 N CB -0.140 38.345 38.487 -0.003 0.000 0.972 270 N HN 0.494 nan 8.380 nan 0.000 0.434 271 L N 0.203 121.470 121.223 0.074 0.000 2.156 271 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 271 L C 2.476 179.391 176.870 0.076 0.000 1.095 271 L CA 0.956 55.839 54.840 0.072 0.000 0.770 271 L CB -0.704 41.380 42.059 0.043 0.000 0.914 271 L HN 0.163 nan 8.230 nan 0.000 0.439 272 G N -0.092 108.742 108.800 0.057 0.000 2.402 272 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.216 272 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.216 272 G C 1.502 176.458 174.900 0.093 0.000 1.162 272 G CA 0.514 45.636 45.100 0.037 0.000 0.777 272 G HN 0.310 nan 8.290 nan 0.000 0.539 273 F N 0.724 120.673 119.950 -0.002 0.000 2.095 273 F HA -0.087 4.439 4.527 -0.003 0.000 0.298 273 F C 2.282 178.109 175.800 0.045 0.000 1.104 273 F CA 1.355 59.374 58.000 0.032 0.000 1.232 273 F CB -0.201 38.809 39.000 0.016 0.000 0.987 273 F HN 0.108 nan 8.300 nan 0.000 0.475 274 L N -0.043 121.289 121.223 0.181 0.000 2.017 274 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 274 L C 2.264 179.120 176.870 -0.024 0.000 1.073 274 L CA 1.624 56.511 54.840 0.078 0.000 0.745 274 L CB -1.175 40.968 42.059 0.139 0.000 0.894 274 L HN 0.358 nan 8.230 nan 0.000 0.432 275 L N -0.944 120.280 121.223 0.003 0.000 2.017 275 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 275 L C 2.328 179.169 176.870 -0.048 0.000 1.073 275 L CA 1.677 56.512 54.840 -0.008 0.000 0.745 275 L CB -0.510 41.563 42.059 0.023 0.000 0.894 275 L HN 0.181 nan 8.230 nan 0.000 0.432 276 I N -0.781 119.761 120.570 -0.046 0.000 2.226 276 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 276 I C 2.476 178.470 176.117 -0.205 0.000 1.100 276 I CA 1.384 62.645 61.300 -0.065 0.000 1.374 276 I CB -1.417 36.593 38.000 0.017 0.000 1.057 276 I HN 0.280 nan 8.210 nan 0.000 0.413 277 S N 0.932 116.489 115.700 -0.238 0.000 2.368 277 S HA -0.067 4.402 4.470 -0.002 0.000 0.224 277 S C 1.992 176.449 174.600 -0.239 0.000 1.029 277 S CA 0.928 58.983 58.200 -0.243 0.000 0.988 277 S CB -0.048 62.934 63.200 -0.364 0.000 0.838 277 S HN 0.263 nan 8.310 nan 0.000 0.462 278 I N 1.718 122.205 120.570 -0.139 0.000 2.286 278 I HA -0.038 4.131 4.170 -0.002 0.000 0.245 278 I C 2.702 178.829 176.117 0.016 0.000 1.104 278 I CA 1.256 62.554 61.300 -0.003 0.000 1.397 278 I CB -2.105 35.939 38.000 0.074 0.000 1.072 278 I HN 0.335 nan 8.210 nan 0.000 0.417 279 G N 0.904 109.623 108.800 -0.135 0.000 2.442 279 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.219 279 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.219 279 G C 1.869 176.409 174.900 -0.601 0.000 1.141 279 G CA 1.043 46.008 45.100 -0.225 0.000 0.763 279 G HN 0.478 nan 8.290 nan 0.000 0.554 280 A N 0.608 122.816 122.820 -1.021 0.000 1.902 280 A HA 0.075 4.394 4.320 -0.002 0.000 0.217 280 A C 2.444 179.554 177.584 -0.789 0.000 1.181 280 A CA 1.328 52.371 52.037 -1.657 0.000 0.623 280 A CB -0.400 17.509 19.000 -1.819 0.000 0.818 280 A HN 0.359 nan 8.150 nan 0.000 0.443 281 L N -2.274 118.668 121.223 -0.469 0.000 2.056 281 L HA -0.141 4.198 4.340 -0.002 0.000 0.207 281 L C 2.502 179.292 176.870 -0.133 0.000 1.078 281 L CA 1.249 55.910 54.840 -0.298 0.000 0.749 281 L CB -0.588 41.261 42.059 -0.349 0.000 0.901 281 L HN 0.372 nan 8.230 nan 0.000 0.433 282 F N -0.399 119.478 119.950 -0.121 0.000 2.186 282 F HA -0.207 4.319 4.527 -0.002 0.000 0.299 282 F C 2.999 178.754 175.800 -0.074 0.000 1.090 282 F CA 1.640 59.613 58.000 -0.045 0.000 1.307 282 F CB -0.540 38.429 39.000 -0.053 0.000 1.019 282 F HN 0.010 nan 8.300 nan 0.000 0.489 283 S N 0.482 116.160 115.700 -0.036 0.000 2.359 283 S HA -0.191 4.278 4.470 -0.002 0.000 0.224 283 S C 2.100 176.663 174.600 -0.062 0.000 1.035 283 S CA 1.594 59.758 58.200 -0.060 0.000 1.018 283 S CB -0.514 62.596 63.200 -0.150 0.000 0.876 283 S HN 0.314 nan 8.310 nan 0.000 0.448 284 I N 0.976 121.496 120.570 -0.083 0.000 2.202 284 I HA -0.121 4.048 4.170 -0.002 0.000 0.242 284 I C 2.690 178.711 176.117 -0.161 0.000 1.091 284 I CA 1.091 62.341 61.300 -0.083 0.000 1.368 284 I CB -0.466 37.611 38.000 0.129 0.000 1.058 284 I HN 0.275 nan 8.210 nan 0.000 0.410 285 S N 0.606 116.323 115.700 0.027 0.000 2.359 285 S HA -0.250 4.219 4.470 -0.002 0.000 0.223 285 S C 2.198 176.831 174.600 0.054 0.000 1.039 285 S CA 2.059 60.337 58.200 0.130 0.000 1.042 285 S CB -0.501 62.861 63.200 0.270 0.000 0.915 285 S HN 0.655 nan 8.310 nan 0.000 0.439 286 S N 1.928 117.663 115.700 0.058 0.000 2.402 286 S HA 0.061 4.530 4.470 -0.002 0.000 0.229 286 S C 1.946 176.489 174.600 -0.095 0.000 1.021 286 S CA 0.898 59.131 58.200 0.054 0.000 0.974 286 S CB -0.452 62.803 63.200 0.093 0.000 0.800 286 S HN 0.506 nan 8.310 nan 0.000 0.484 287 A N 1.404 124.056 122.820 -0.280 0.000 1.929 287 A HA 0.228 4.547 4.320 -0.002 0.000 0.216 287 A C 2.292 179.492 177.584 -0.640 0.000 1.176 287 A CA 1.313 53.040 52.037 -0.517 0.000 0.628 287 A CB -0.644 17.816 19.000 -0.900 0.000 0.816 287 A HN 0.585 nan 8.150 nan 0.000 0.444 288 M N -0.770 118.409 119.600 -0.702 0.000 2.200 288 M HA -0.119 4.360 4.480 -0.002 0.000 0.265 288 M C 1.982 178.021 176.300 -0.434 0.000 1.066 288 M CA 1.715 56.637 55.300 -0.630 0.000 1.127 288 M CB -0.148 31.862 32.600 -0.984 0.000 1.379 288 M HN 0.529 nan 8.290 nan 0.000 0.420 289 N N 0.324 118.868 118.700 -0.259 0.000 2.120 289 N HA -0.078 4.661 4.740 -0.002 0.000 0.188 289 N C 1.523 177.118 175.510 0.142 0.000 1.024 289 N CA 1.812 54.968 53.050 0.176 0.000 0.852 289 N CB -0.106 38.599 38.487 0.363 0.000 1.003 289 N HN 0.374 nan 8.380 nan 0.000 0.424 290 A N -0.961 121.883 122.820 0.041 0.000 1.933 290 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 290 A C 2.264 179.855 177.584 0.011 0.000 1.175 290 A CA 1.959 54.023 52.037 0.045 0.000 0.628 290 A CB -1.025 17.997 19.000 0.037 0.000 0.814 290 A HN 0.378 nan 8.150 nan 0.000 0.444 291 T N -0.073 114.478 114.554 -0.005 0.000 2.857 291 T HA 0.017 4.367 4.350 -0.002 0.000 0.266 291 T C 1.768 176.389 174.700 -0.132 0.000 1.048 291 T CA 1.424 63.546 62.100 0.036 0.000 1.139 291 T CB -0.281 68.740 68.868 0.253 0.000 0.874 291 T HN 0.429 nan 8.240 nan 0.000 0.455 292 I N -0.895 119.566 120.570 -0.183 0.000 2.296 292 I HA -0.006 4.163 4.170 -0.002 0.000 0.242 292 I C 0.050 175.884 176.117 -0.472 0.000 1.087 292 I CA 0.808 61.892 61.300 -0.361 0.000 1.393 292 I CB 0.002 37.646 38.000 -0.593 0.000 1.093 292 I HN 0.158 nan 8.210 nan 0.000 0.421 293 Y N 1.080 121.388 120.300 0.014 0.000 2.804 293 Y HA 0.540 5.089 4.550 -0.001 0.000 0.330 293 Y C 0.882 176.766 175.900 -0.027 0.000 1.092 293 Y CA -0.158 57.943 58.100 0.003 0.000 1.315 293 Y CB 0.605 39.087 38.460 0.036 0.000 1.188 293 Y HN 0.195 nan 8.280 nan 0.000 0.512 294 G N 0.136 108.940 108.800 0.006 0.000 3.211 294 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.202 294 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.202 294 G C 0.858 175.674 174.900 -0.141 0.000 1.035 294 G CA 0.029 45.114 45.100 -0.026 0.000 0.846 294 G HN 0.793 nan 8.290 nan 0.000 0.464 295 G N 0.558 109.136 108.800 -0.371 0.000 2.621 295 G HA2 0.532 4.491 3.960 -0.002 0.000 0.209 295 G HA3 0.532 4.491 3.960 -0.002 0.000 0.209 295 G C 1.858 176.176 174.900 -0.970 0.000 1.379 295 G CA 1.799 46.312 45.100 -0.979 0.000 0.766 295 G HN 1.224 nan 8.290 nan 0.000 0.599 296 A N 2.155 124.530 122.820 -0.743 0.000 1.940 296 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 296 A C 2.159 179.609 177.584 -0.222 0.000 1.176 296 A CA 2.473 54.431 52.037 -0.132 0.000 0.631 296 A CB -0.768 18.313 19.000 0.135 0.000 0.814 296 A HN 0.520 nan 8.150 nan 0.000 0.446 297 N N 0.619 118.909 118.700 -0.684 0.000 2.120 297 N HA -0.126 4.613 4.740 -0.002 0.000 0.188 297 N C 1.447 176.514 175.510 -0.738 0.000 1.024 297 N CA 2.056 54.240 53.050 -1.444 0.000 0.852 297 N CB -1.231 36.461 38.487 -1.325 0.000 1.003 297 N HN 0.256 nan 8.380 nan 0.000 0.424 298 V N 1.337 121.119 119.914 -0.219 0.000 2.261 298 V HA -0.133 3.986 4.120 -0.002 0.000 0.246 298 V C 2.783 178.878 176.094 0.002 0.000 1.047 298 V CA 1.992 64.296 62.300 0.007 0.000 1.015 298 V CB -1.254 30.619 31.823 0.083 0.000 0.642 298 V HN 0.552 nan 8.190 nan 0.000 0.446 299 A N -1.177 121.687 122.820 0.073 0.000 1.933 299 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 299 A C 2.157 179.819 177.584 0.129 0.000 1.175 299 A CA 2.020 54.191 52.037 0.223 0.000 0.628 299 A CB -0.753 18.541 19.000 0.490 0.000 0.814 299 A HN 0.657 nan 8.150 nan 0.000 0.444 300 Y N 0.732 120.971 120.300 -0.100 0.000 2.145 300 Y HA -0.178 4.371 4.550 -0.002 0.000 0.286 300 Y C 2.815 178.525 175.900 -0.317 0.000 1.145 300 Y CA 1.943 59.783 58.100 -0.433 0.000 1.148 300 Y CB -0.404 37.836 38.460 -0.366 0.000 0.981 300 Y HN 0.283 nan 8.280 nan 0.000 0.507 301 S N 0.253 115.830 115.700 -0.204 0.000 2.368 301 S HA -0.193 4.277 4.470 -0.002 0.000 0.225 301 S C 1.911 176.400 174.600 -0.186 0.000 1.030 301 S CA 1.423 59.485 58.200 -0.229 0.000 0.999 301 S CB -0.704 62.342 63.200 -0.255 0.000 0.844 301 S HN 0.490 nan 8.310 nan 0.000 0.459 302 L N 1.574 122.741 121.223 -0.093 0.000 2.046 302 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 302 L C 2.308 179.183 176.870 0.007 0.000 1.077 302 L CA 1.921 56.759 54.840 -0.004 0.000 0.747 302 L CB -0.826 41.296 42.059 0.105 0.000 0.896 302 L HN 0.245 nan 8.230 nan 0.000 0.432 303 A N -0.515 122.276 122.820 -0.048 0.000 1.902 303 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 303 A C 2.460 179.913 177.584 -0.218 0.000 1.181 303 A CA 1.998 54.011 52.037 -0.039 0.000 0.623 303 A CB -0.623 18.288 19.000 -0.148 0.000 0.818 303 A HN 0.518 nan 8.150 nan 0.000 0.443 304 K N -0.889 119.246 120.400 -0.442 0.000 2.025 304 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 304 K C 0.799 177.329 176.600 -0.118 0.000 1.049 304 K CA 1.719 57.783 56.287 -0.373 0.000 0.933 304 K CB -0.100 32.055 32.500 -0.575 0.000 0.714 304 K HN 0.346 nan 8.250 nan 0.000 0.438 305 D N -1.344 118.943 120.400 -0.188 0.000 2.366 305 D HA 0.090 4.729 4.640 -0.002 0.000 0.205 305 D C 0.963 177.082 176.300 -0.301 0.000 1.022 305 D CA 0.965 54.862 54.000 -0.173 0.000 0.868 305 D CB 0.775 41.498 40.800 -0.129 0.000 0.953 305 D HN 0.506 nan 8.370 nan 0.000 0.514 306 G N 1.568 110.070 108.800 -0.497 0.000 2.162 306 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.260 306 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.260 306 G C 0.132 174.755 174.900 -0.461 0.000 0.976 306 G CA 0.928 45.416 45.100 -1.020 0.000 0.655 306 G HN 0.519 nan 8.290 nan 0.000 0.533 307 E N -1.691 118.380 120.200 -0.216 0.000 2.422 307 E HA 0.753 5.102 4.350 -0.002 0.000 0.280 307 E C -1.152 175.417 176.600 -0.051 0.000 1.091 307 E CA -1.332 55.009 56.400 -0.098 0.000 0.849 307 E CB 1.010 30.643 29.700 -0.111 0.000 1.353 307 E HN 0.308 nan 8.360 nan 0.000 0.449 308 L N 0.417 121.629 121.223 -0.018 0.000 2.371 308 L HA 0.599 4.938 4.340 -0.002 0.000 0.262 308 L C -2.361 174.517 176.870 0.014 0.000 1.006 308 L CA -2.210 52.627 54.840 -0.004 0.000 0.818 308 L CB 2.035 44.106 42.059 0.020 0.000 1.354 308 L HN 0.533 nan 8.230 nan 0.000 0.415 309 P HA 0.044 nan 4.420 nan 0.000 0.269 309 P C 0.212 177.577 177.300 0.108 0.000 1.209 309 P CA -0.219 62.932 63.100 0.085 0.000 0.776 309 P CB 0.752 32.537 31.700 0.141 0.000 0.876 310 E N 1.052 121.217 120.200 -0.058 0.000 2.106 310 E HA -0.095 4.255 4.350 -0.002 0.000 0.192 310 E C -0.432 175.815 176.600 -0.588 0.000 0.984 310 E CA 0.865 57.042 56.400 -0.372 0.000 0.806 310 E CB 0.010 29.364 29.700 -0.577 0.000 0.750 310 E HN 0.377 nan 8.360 nan 0.000 0.458 311 F N 0.443 120.422 119.950 0.048 0.000 2.507 311 F HA 0.387 4.913 4.527 -0.001 0.000 0.328 311 F C -0.605 175.242 175.800 0.077 0.000 1.136 311 F CA -1.095 56.877 58.000 -0.048 0.000 0.930 311 F CB 1.511 40.481 39.000 -0.051 0.000 1.166 311 F HN -0.053 nan 8.300 nan 0.000 0.436 312 F N -0.424 119.572 119.950 0.076 0.000 2.713 312 F HA 0.637 5.163 4.527 -0.002 0.000 0.311 312 F C -1.031 174.759 175.800 -0.015 0.000 1.141 312 F CA -1.465 56.489 58.000 -0.077 0.000 0.939 312 F CB 1.259 39.940 39.000 -0.532 0.000 1.325 312 F HN 0.241 nan 8.300 nan 0.000 0.453 313 E N 1.652 121.970 120.200 0.197 0.000 2.129 313 E HA 0.328 4.677 4.350 -0.002 0.000 0.283 313 E C 0.706 177.428 176.600 0.202 0.000 1.080 313 E CA -0.007 56.472 56.400 0.133 0.000 0.867 313 E CB 0.836 30.618 29.700 0.137 0.000 1.056 313 E HN 0.665 nan 8.360 nan 0.000 0.404 314 R N 3.069 123.563 120.500 -0.010 0.000 2.127 314 R HA -0.066 4.273 4.340 -0.002 0.000 0.238 314 R C 0.745 177.129 176.300 0.141 0.000 1.134 314 R CA 1.006 57.117 56.100 0.019 0.000 0.975 314 R CB 0.173 30.324 30.300 -0.248 0.000 0.865 314 R HN 0.302 nan 8.270 nan 0.000 0.447 315 K N 0.426 120.887 120.400 0.101 0.000 2.417 315 K HA 0.097 4.416 4.320 -0.002 0.000 0.196 315 K C 0.462 177.062 176.600 -0.000 0.000 1.023 315 K CA 0.163 56.500 56.287 0.084 0.000 1.122 315 K CB 0.419 32.931 32.500 0.021 0.000 0.850 315 K HN 0.100 nan 8.250 nan 0.000 0.521 316 V N -4.369 115.617 119.914 0.120 0.000 3.126 316 V HA 0.463 4.582 4.120 -0.002 0.000 0.314 316 V C -0.664 175.624 176.094 0.323 0.000 1.138 316 V CA -1.302 61.053 62.300 0.092 0.000 1.034 316 V CB 2.348 34.188 31.823 0.028 0.000 1.075 316 V HN 0.206 nan 8.190 nan 0.000 0.442 317 W N 4.581 125.952 121.300 0.119 0.000 2.429 317 W HA 0.219 4.878 4.660 -0.002 0.000 0.431 317 W C 0.794 177.233 176.519 -0.134 0.000 1.038 317 W CA -0.516 56.790 57.345 -0.065 0.000 1.635 317 W CB 0.456 29.796 29.460 -0.199 0.000 1.721 317 W HN 0.910 nan 8.180 nan 0.000 0.366 318 F N 2.189 122.061 119.950 -0.130 0.000 2.502 318 F HA 0.208 4.734 4.527 -0.002 0.000 0.298 318 F C 0.309 176.090 175.800 -0.032 0.000 1.111 318 F CA 0.620 58.593 58.000 -0.044 0.000 1.445 318 F CB -0.281 38.697 39.000 -0.038 0.000 1.081 318 F HN 0.039 nan 8.300 nan 0.000 0.558 319 K N -0.312 119.742 120.400 -0.577 0.000 2.546 319 K HA 0.353 4.672 4.320 -0.002 0.000 0.264 319 K C -0.533 176.033 176.600 -0.057 0.000 0.937 319 K CA -0.550 55.590 56.287 -0.245 0.000 0.833 319 K CB 1.929 34.277 32.500 -0.253 0.000 1.378 319 K HN -0.045 nan 8.250 nan 0.000 0.432 320 S N 1.351 117.105 115.700 0.090 0.000 3.477 320 S HA -0.126 4.343 4.470 -0.002 0.000 0.426 320 S C 0.728 175.428 174.600 0.167 0.000 0.874 320 S CA 0.863 59.169 58.200 0.176 0.000 1.341 320 S CB -1.324 62.044 63.200 0.282 0.000 0.917 320 S HN 0.823 nan 8.310 nan 0.000 0.607 321 T N 1.360 115.942 114.554 0.048 0.000 2.897 321 T HA -0.192 4.157 4.350 -0.002 0.000 0.271 321 T C 2.098 176.527 174.700 -0.451 0.000 1.084 321 T CA 1.369 63.329 62.100 -0.234 0.000 1.123 321 T CB -0.206 68.645 68.868 -0.028 0.000 0.865 321 T HN 0.886 nan 8.240 nan 0.000 0.496 322 E N 1.963 122.074 120.200 -0.148 0.000 2.153 322 E HA -0.108 4.241 4.350 -0.002 0.000 0.194 322 E C 2.398 178.779 176.600 -0.365 0.000 0.988 322 E CA 1.572 57.933 56.400 -0.066 0.000 0.811 322 E CB -1.129 28.611 29.700 0.066 0.000 0.746 322 E HN 0.510 nan 8.360 nan 0.000 0.466 323 G N 1.667 110.059 108.800 -0.680 0.000 2.450 323 G HA2 -0.239 3.721 3.960 -0.002 0.000 0.220 323 G HA3 -0.239 3.721 3.960 -0.002 0.000 0.220 323 G C 1.591 175.699 174.900 -1.320 0.000 1.130 323 G CA 1.067 45.309 45.100 -1.430 0.000 0.760 323 G HN 0.336 nan 8.290 nan 0.000 0.557 324 L N -0.404 119.645 121.223 -1.957 0.000 2.017 324 L HA 0.016 4.356 4.340 -0.002 0.000 0.208 324 L C 2.581 178.856 176.870 -0.992 0.000 1.073 324 L CA 1.532 55.103 54.840 -2.115 0.000 0.745 324 L CB -0.674 40.145 42.059 -2.066 0.000 0.894 324 L HN 0.299 nan 8.230 nan 0.000 0.432 325 Y N -0.531 119.471 120.300 -0.497 0.000 2.242 325 Y HA -0.099 4.450 4.550 -0.002 0.000 0.291 325 Y C 2.432 178.237 175.900 -0.158 0.000 1.137 325 Y CA 1.230 59.186 58.100 -0.240 0.000 1.181 325 Y CB -0.739 37.627 38.460 -0.155 0.000 0.989 325 Y HN 0.155 nan 8.280 nan 0.000 0.527 326 I N -0.797 119.746 120.570 -0.046 0.000 2.202 326 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 326 I C 2.154 178.368 176.117 0.162 0.000 1.091 326 I CA 1.617 62.964 61.300 0.079 0.000 1.368 326 I CB -0.694 37.367 38.000 0.101 0.000 1.058 326 I HN 0.157 nan 8.210 nan 0.000 0.410 327 T N 0.164 114.795 114.554 0.128 0.000 2.684 327 T HA -0.167 4.182 4.350 -0.002 0.000 0.267 327 T C 2.141 176.850 174.700 0.015 0.000 1.036 327 T CA 1.912 64.107 62.100 0.159 0.000 1.148 327 T CB -0.187 68.806 68.868 0.208 0.000 0.863 327 T HN 0.268 nan 8.240 nan 0.000 0.436 328 S N 1.066 116.746 115.700 -0.033 0.000 2.368 328 S HA 0.037 4.507 4.470 -0.002 0.000 0.224 328 S C 2.580 177.202 174.600 0.038 0.000 1.029 328 S CA 0.876 59.076 58.200 -0.000 0.000 0.988 328 S CB -0.523 62.679 63.200 0.005 0.000 0.838 328 S HN 0.582 nan 8.310 nan 0.000 0.462 329 A N 1.486 124.338 122.820 0.052 0.000 1.877 329 A HA -0.003 4.316 4.320 -0.002 0.000 0.216 329 A C 2.130 179.749 177.584 0.059 0.000 1.186 329 A CA 1.164 53.234 52.037 0.056 0.000 0.620 329 A CB -0.822 18.213 19.000 0.059 0.000 0.822 329 A HN 0.436 nan 8.150 nan 0.000 0.443 330 L N -0.708 120.559 121.223 0.074 0.000 2.083 330 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 330 L C 2.793 179.771 176.870 0.180 0.000 1.083 330 L CA 1.017 55.918 54.840 0.102 0.000 0.752 330 L CB -0.686 41.422 42.059 0.083 0.000 0.899 330 L HN 0.533 nan 8.230 nan 0.000 0.433 331 G N -0.669 108.186 108.800 0.091 0.000 2.421 331 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 331 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 331 G C 1.562 176.534 174.900 0.120 0.000 1.171 331 G CA 0.924 46.073 45.100 0.081 0.000 0.775 331 G HN 0.208 nan 8.290 nan 0.000 0.543 332 V N 0.694 120.659 119.914 0.085 0.000 2.407 332 V HA -0.132 3.987 4.120 -0.002 0.000 0.248 332 V C 2.687 178.825 176.094 0.075 0.000 1.055 332 V CA 1.574 63.917 62.300 0.073 0.000 1.049 332 V CB -0.445 31.407 31.823 0.048 0.000 0.662 332 V HN 0.346 nan 8.190 nan 0.000 0.455 333 L N -0.238 121.019 121.223 0.057 0.000 1.970 333 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 333 L C 2.204 179.074 176.870 0.000 0.000 1.071 333 L CA 2.184 57.014 54.840 -0.016 0.000 0.751 333 L CB -0.828 41.172 42.059 -0.099 0.000 0.889 333 L HN 0.253 nan 8.230 nan 0.000 0.432 334 F N -0.160 119.834 119.950 0.073 0.000 2.161 334 F HA -0.221 4.304 4.527 -0.003 0.000 0.300 334 F C 2.481 178.403 175.800 0.204 0.000 1.089 334 F CA 1.521 59.628 58.000 0.179 0.000 1.282 334 F CB -1.000 38.023 39.000 0.039 0.000 1.010 334 F HN 0.230 nan 8.300 nan 0.000 0.485 335 A N -0.152 122.833 122.820 0.274 0.000 1.930 335 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 335 A C 2.186 179.856 177.584 0.142 0.000 1.175 335 A CA 1.289 53.438 52.037 0.187 0.000 0.627 335 A CB -0.913 18.163 19.000 0.127 0.000 0.815 335 A HN 0.402 nan 8.150 nan 0.000 0.443 336 L N -0.946 120.332 121.223 0.092 0.000 2.179 336 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 336 L C 2.408 179.279 176.870 0.000 0.000 1.096 336 L CA 0.538 55.402 54.840 0.040 0.000 0.779 336 L CB -0.387 41.679 42.059 0.012 0.000 0.922 336 L HN 0.339 nan 8.230 nan 0.000 0.443 337 L N -1.435 119.758 121.223 -0.051 0.000 2.131 337 L HA 0.010 4.349 4.340 -0.002 0.000 0.206 337 L C 0.328 177.001 176.870 -0.328 0.000 1.087 337 L CA 0.806 55.481 54.840 -0.276 0.000 0.767 337 L CB 0.060 41.758 42.059 -0.602 0.000 0.917 337 L HN 0.045 nan 8.230 nan 0.000 0.441 338 F N -0.602 119.439 119.950 0.152 0.000 2.575 338 F HA 0.275 4.800 4.527 -0.004 0.000 0.330 338 F C 0.441 176.311 175.800 0.117 0.000 1.056 338 F CA -1.396 56.697 58.000 0.154 0.000 0.964 338 F CB 0.733 39.793 39.000 0.100 0.000 1.258 338 F HN -0.053 nan 8.300 nan 0.000 0.484 339 N N 0.147 119.031 118.700 0.308 0.000 2.476 339 N HA 0.252 4.991 4.740 -0.002 0.000 0.287 339 N C 0.719 176.329 175.510 0.168 0.000 1.262 339 N CA -0.591 52.577 53.050 0.196 0.000 0.980 339 N CB 0.237 38.817 38.487 0.155 0.000 1.163 339 N HN 0.662 nan 8.380 nan 0.000 0.592 340 M N -0.418 119.257 119.600 0.126 0.000 2.065 340 M HA -0.122 4.357 4.480 -0.002 0.000 0.259 340 M C 1.776 178.117 176.300 0.068 0.000 1.069 340 M CA 1.752 57.107 55.300 0.091 0.000 1.110 340 M CB -0.914 31.742 32.600 0.094 0.000 1.328 340 M HN 0.827 nan 8.290 nan 0.000 0.405 341 E N -1.146 119.109 120.200 0.092 0.000 2.118 341 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 341 E C 1.892 178.536 176.600 0.074 0.000 0.992 341 E CA 1.353 57.808 56.400 0.092 0.000 0.804 341 E CB -0.538 29.238 29.700 0.128 0.000 0.741 341 E HN 0.672 nan 8.360 nan 0.000 0.458 342 G N 0.566 109.428 108.800 0.103 0.000 2.453 342 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.215 342 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.215 342 G C 1.655 176.487 174.900 -0.114 0.000 1.201 342 G CA 1.068 46.205 45.100 0.061 0.000 0.784 342 G HN 0.237 nan 8.290 nan 0.000 0.545 343 V N 1.789 121.671 119.914 -0.053 0.000 2.332 343 V HA -0.156 3.963 4.120 -0.002 0.000 0.248 343 V C 3.360 179.343 176.094 -0.185 0.000 1.055 343 V CA 2.052 64.265 62.300 -0.146 0.000 1.038 343 V CB -1.023 30.773 31.823 -0.045 0.000 0.651 343 V HN 0.492 nan 8.190 nan 0.000 0.450 344 A N -0.261 122.490 122.820 -0.114 0.000 1.908 344 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 344 A C 2.494 180.023 177.584 -0.092 0.000 1.181 344 A CA 2.479 54.447 52.037 -0.115 0.000 0.627 344 A CB -0.739 18.202 19.000 -0.098 0.000 0.818 344 A HN 0.520 nan 8.150 nan 0.000 0.445 345 S N -0.277 115.380 115.700 -0.073 0.000 2.355 345 S HA -0.075 4.394 4.470 -0.002 0.000 0.222 345 S C 1.819 176.345 174.600 -0.123 0.000 1.031 345 S CA 1.407 59.579 58.200 -0.046 0.000 0.993 345 S CB -0.481 62.717 63.200 -0.004 0.000 0.859 345 S HN 0.550 nan 8.310 nan 0.000 0.453 346 I N 1.508 121.927 120.570 -0.253 0.000 2.226 346 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 346 I C 2.492 178.389 176.117 -0.366 0.000 1.100 346 I CA 1.183 62.263 61.300 -0.366 0.000 1.374 346 I CB -1.007 36.670 38.000 -0.538 0.000 1.057 346 I HN 0.272 nan 8.210 nan 0.000 0.413 347 T N -0.343 114.000 114.554 -0.352 0.000 2.684 347 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 347 T C 2.130 176.707 174.700 -0.205 0.000 1.036 347 T CA 1.942 63.817 62.100 -0.375 0.000 1.148 347 T CB -0.314 68.396 68.868 -0.263 0.000 0.863 347 T HN 0.254 nan 8.240 nan 0.000 0.436 348 S N 0.500 116.186 115.700 -0.024 0.000 2.382 348 S HA -0.029 4.440 4.470 -0.002 0.000 0.228 348 S C 2.370 177.021 174.600 0.086 0.000 1.027 348 S CA 1.115 59.386 58.200 0.118 0.000 0.991 348 S CB -0.506 62.792 63.200 0.164 0.000 0.823 348 S HN 0.537 nan 8.310 nan 0.000 0.469 349 A N 0.684 123.548 122.820 0.074 0.000 1.877 349 A HA -0.032 4.288 4.320 -0.002 0.000 0.216 349 A C 2.303 180.059 177.584 0.287 0.000 1.186 349 A CA 1.766 53.969 52.037 0.276 0.000 0.620 349 A CB -1.062 18.073 19.000 0.225 0.000 0.822 349 A HN 0.406 nan 8.150 nan 0.000 0.443 350 V N -1.130 118.785 119.914 0.001 0.000 2.343 350 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 350 V C 2.335 178.259 176.094 -0.284 0.000 1.051 350 V CA 2.108 64.345 62.300 -0.105 0.000 1.036 350 V CB -0.947 30.606 31.823 -0.451 0.000 0.654 350 V HN 0.609 nan 8.190 nan 0.000 0.451 351 F N -0.942 118.784 119.950 -0.373 0.000 2.134 351 F HA -0.238 4.288 4.527 -0.003 0.000 0.299 351 F C 2.525 177.640 175.800 -1.141 0.000 1.097 351 F CA 1.671 59.193 58.000 -0.796 0.000 1.264 351 F CB -0.303 38.249 39.000 -0.746 0.000 1.001 351 F HN 0.079 nan 8.300 nan 0.000 0.479 352 M N -0.549 118.754 119.600 -0.496 0.000 2.149 352 M HA -0.219 4.260 4.480 -0.002 0.000 0.261 352 M C 2.113 178.180 176.300 -0.388 0.000 1.064 352 M CA 1.266 56.325 55.300 -0.403 0.000 1.102 352 M CB -0.517 32.016 32.600 -0.112 0.000 1.369 352 M HN 0.022 nan 8.290 nan 0.000 0.408 353 V N 0.572 120.252 119.914 -0.390 0.000 2.358 353 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 353 V C 2.164 178.219 176.094 -0.066 0.000 1.047 353 V CA 1.661 63.742 62.300 -0.365 0.000 1.035 353 V CB -0.505 31.042 31.823 -0.460 0.000 0.658 353 V HN 0.402 nan 8.190 nan 0.000 0.452 354 I N -0.819 119.690 120.570 -0.103 0.000 2.118 354 I HA -0.311 3.858 4.170 -0.002 0.000 0.241 354 I C 2.490 178.705 176.117 0.164 0.000 1.070 354 I CA 1.958 63.270 61.300 0.020 0.000 1.327 354 I CB -0.568 37.417 38.000 -0.025 0.000 1.034 354 I HN 0.262 nan 8.210 nan 0.000 0.405 355 Y N 0.591 120.918 120.300 0.044 0.000 2.207 355 Y HA -0.192 4.356 4.550 -0.002 0.000 0.287 355 Y C 2.400 178.304 175.900 0.007 0.000 1.156 355 Y CA 0.849 58.964 58.100 0.025 0.000 1.182 355 Y CB -1.222 37.180 38.460 -0.097 0.000 0.979 355 Y HN 0.139 nan 8.280 nan 0.000 0.521 356 L N -1.865 119.384 121.223 0.043 0.000 2.046 356 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 356 L C 2.192 179.089 176.870 0.045 0.000 1.077 356 L CA 1.366 56.139 54.840 -0.113 0.000 0.747 356 L CB -0.691 41.081 42.059 -0.480 0.000 0.896 356 L HN 0.081 nan 8.230 nan 0.000 0.432 357 F N -1.092 118.894 119.950 0.061 0.000 2.293 357 F HA -0.159 4.367 4.527 -0.002 0.000 0.300 357 F C 2.271 178.120 175.800 0.082 0.000 1.086 357 F CA 0.887 58.928 58.000 0.067 0.000 1.375 357 F CB -0.470 38.530 39.000 0.000 0.000 1.045 357 F HN -0.210 nan 8.300 nan 0.000 0.516 358 V N 0.033 120.095 119.914 0.245 0.000 2.323 358 V HA -0.272 3.847 4.120 -0.002 0.000 0.244 358 V C 2.259 178.427 176.094 0.123 0.000 1.041 358 V CA 1.671 64.049 62.300 0.129 0.000 1.025 358 V CB -0.502 31.301 31.823 -0.034 0.000 0.656 358 V HN 0.230 nan 8.190 nan 0.000 0.451 359 I N -0.390 120.291 120.570 0.184 0.000 2.163 359 I HA -0.273 3.896 4.170 -0.002 0.000 0.243 359 I C 2.409 178.654 176.117 0.212 0.000 1.085 359 I CA 1.517 62.967 61.300 0.249 0.000 1.347 359 I CB -0.442 37.749 38.000 0.319 0.000 1.044 359 I HN 0.300 nan 8.210 nan 0.000 0.408 360 L N 0.269 121.589 121.223 0.162 0.000 2.043 360 L HA -0.241 4.098 4.340 -0.002 0.000 0.212 360 L C 2.571 179.499 176.870 0.096 0.000 1.075 360 L CA 1.966 56.814 54.840 0.014 0.000 0.752 360 L CB -0.619 41.397 42.059 -0.072 0.000 0.891 360 L HN 0.121 nan 8.230 nan 0.000 0.432 361 S N -1.522 114.256 115.700 0.129 0.000 2.356 361 S HA -0.265 4.204 4.470 -0.002 0.000 0.223 361 S C 1.916 176.575 174.600 0.098 0.000 1.032 361 S CA 1.305 59.570 58.200 0.108 0.000 1.005 361 S CB -0.706 62.566 63.200 0.121 0.000 0.867 361 S HN 0.736 nan 8.310 nan 0.000 0.449 362 H N -0.783 118.270 119.070 -0.029 0.000 2.319 362 H HA -0.222 4.333 4.556 -0.002 0.000 0.297 362 H C 2.200 177.513 175.328 -0.024 0.000 1.097 362 H CA 1.905 57.909 56.048 -0.074 0.000 1.285 362 H CB -0.255 29.465 29.762 -0.071 0.000 1.368 362 H HN 0.487 nan 8.280 nan 0.000 0.495 363 Y N 1.113 121.339 120.300 -0.123 0.000 2.097 363 Y HA -0.239 4.310 4.550 -0.001 0.000 0.282 363 Y C 2.564 178.388 175.900 -0.126 0.000 1.152 363 Y CA 2.012 59.995 58.100 -0.195 0.000 1.136 363 Y CB -0.426 37.921 38.460 -0.188 0.000 0.975 363 Y HN 0.168 nan 8.280 nan 0.000 0.498 364 I N -0.057 120.545 120.570 0.053 0.000 2.208 364 I HA -0.317 3.852 4.170 -0.002 0.000 0.245 364 I C 1.473 177.540 176.117 -0.084 0.000 1.097 364 I CA 1.397 62.693 61.300 -0.008 0.000 1.363 364 I CB -0.314 37.710 38.000 0.040 0.000 1.051 364 I HN 0.206 nan 8.210 nan 0.000 0.413 365 L N 0.097 121.283 121.223 -0.060 0.000 2.728 365 L HA 0.141 4.481 4.340 -0.002 0.000 0.235 365 L C 1.866 178.692 176.870 -0.073 0.000 1.197 365 L CA -0.081 54.723 54.840 -0.060 0.000 0.992 365 L CB 0.045 42.078 42.059 -0.042 0.000 1.263 365 L HN 0.232 nan 8.230 nan 0.000 0.484 366 I N 0.281 120.757 120.570 -0.155 0.000 2.286 366 I HA -0.279 3.890 4.170 -0.002 0.000 0.248 366 I C 1.839 177.885 176.117 -0.119 0.000 1.115 366 I CA 1.484 62.681 61.300 -0.170 0.000 1.392 366 I CB 0.218 38.001 38.000 -0.361 0.000 1.065 366 I HN 0.348 nan 8.210 nan 0.000 0.418 367 D N 0.277 120.601 120.400 -0.127 0.000 2.178 367 D HA -0.253 4.386 4.640 -0.002 0.000 0.201 367 D C 1.927 178.190 176.300 -0.063 0.000 0.980 367 D CA 1.261 55.208 54.000 -0.089 0.000 0.842 367 D CB -0.141 40.608 40.800 -0.084 0.000 0.948 367 D HN 0.563 nan 8.370 nan 0.000 0.472 368 E N 0.423 120.588 120.200 -0.059 0.000 2.060 368 E HA -0.101 4.248 4.350 -0.002 0.000 0.189 368 E C 1.998 178.565 176.600 -0.054 0.000 0.974 368 E CA 0.818 57.189 56.400 -0.048 0.000 0.808 368 E CB 0.377 30.051 29.700 -0.043 0.000 0.768 368 E HN 0.187 nan 8.360 nan 0.000 0.453 369 V N -2.507 117.371 119.914 -0.059 0.000 3.471 369 V HA 0.406 4.525 4.120 -0.002 0.000 0.258 369 V C 0.927 176.980 176.094 -0.068 0.000 1.192 369 V CA 0.528 62.777 62.300 -0.084 0.000 1.116 369 V CB -0.260 31.479 31.823 -0.141 0.000 0.792 369 V HN 0.398 nan 8.190 nan 0.000 0.459 370 G N -0.589 108.193 108.800 -0.029 0.000 2.728 370 G HA2 0.407 4.366 3.960 -0.002 0.000 0.294 370 G HA3 0.407 4.366 3.960 -0.002 0.000 0.294 370 G C 0.342 175.277 174.900 0.058 0.000 1.342 370 G CA -0.298 44.793 45.100 -0.015 0.000 0.866 370 G HN 2.498 nan 8.290 nan 0.000 0.534 371 G N -1.502 107.328 108.800 0.050 0.000 2.570 371 G HA2 0.430 4.389 3.960 -0.002 0.000 0.686 371 G HA3 0.430 4.389 3.960 -0.002 0.000 0.686 371 G C -0.493 174.495 174.900 0.147 0.000 1.257 371 G CA 0.167 45.355 45.100 0.148 0.000 0.846 371 G HN 1.316 nan 8.290 nan 0.000 0.627 372 R N 0.624 121.289 120.500 0.275 0.000 2.254 372 R HA 0.327 4.666 4.340 -0.002 0.000 0.318 372 R C 1.369 177.725 176.300 0.094 0.000 1.031 372 R CA -0.501 55.675 56.100 0.126 0.000 0.905 372 R CB 1.442 31.794 30.300 0.086 0.000 1.050 372 R HN 0.710 nan 8.270 nan 0.000 0.456 373 K N 1.803 122.219 120.400 0.027 0.000 2.152 373 K HA -0.214 4.105 4.320 -0.002 0.000 0.206 373 K C 1.187 177.862 176.600 0.124 0.000 1.048 373 K CA 1.700 58.022 56.287 0.058 0.000 0.933 373 K CB 0.245 32.765 32.500 0.034 0.000 0.721 373 K HN 0.446 nan 8.250 nan 0.000 0.447 374 E N 0.848 121.093 120.200 0.075 0.000 2.051 374 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 374 E C 1.870 178.523 176.600 0.089 0.000 0.991 374 E CA 1.108 57.546 56.400 0.064 0.000 0.799 374 E CB -0.132 29.574 29.700 0.009 0.000 0.748 374 E HN 0.260 nan 8.360 nan 0.000 0.449 375 I N 0.181 120.775 120.570 0.039 0.000 2.286 375 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 375 I C 2.048 178.267 176.117 0.170 0.000 1.115 375 I CA 0.732 62.039 61.300 0.011 0.000 1.392 375 I CB -0.289 37.526 38.000 -0.307 0.000 1.065 375 I HN 0.010 nan 8.210 nan 0.000 0.418 376 V N 1.140 121.180 119.914 0.209 0.000 2.358 376 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 376 V C 2.310 178.526 176.094 0.204 0.000 1.047 376 V CA 1.735 64.181 62.300 0.244 0.000 1.035 376 V CB -0.378 31.523 31.823 0.130 0.000 0.658 376 V HN 0.324 nan 8.190 nan 0.000 0.452 377 I N -0.796 119.868 120.570 0.156 0.000 2.202 377 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 377 I C 2.342 178.557 176.117 0.163 0.000 1.091 377 I CA 1.814 63.161 61.300 0.079 0.000 1.368 377 I CB -0.449 37.562 38.000 0.019 0.000 1.058 377 I HN 0.305 nan 8.210 nan 0.000 0.410 378 F N 1.787 121.768 119.950 0.052 0.000 2.091 378 F HA -0.307 4.220 4.527 -0.001 0.000 0.299 378 F C 2.705 178.550 175.800 0.075 0.000 1.103 378 F CA 2.059 60.086 58.000 0.045 0.000 1.228 378 F CB -0.399 38.607 39.000 0.011 0.000 0.984 378 F HN -0.051 nan 8.300 nan 0.000 0.477 379 S N 0.276 116.064 115.700 0.146 0.000 2.359 379 S HA -0.257 4.212 4.470 -0.002 0.000 0.224 379 S C 1.859 176.479 174.600 0.034 0.000 1.035 379 S CA 1.568 59.818 58.200 0.083 0.000 1.018 379 S CB -1.013 62.326 63.200 0.231 0.000 0.876 379 S HN 0.518 nan 8.310 nan 0.000 0.448 380 F N 1.850 121.772 119.950 -0.046 0.000 2.126 380 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 380 F C 1.865 177.587 175.800 -0.130 0.000 1.096 380 F CA 1.212 59.162 58.000 -0.085 0.000 1.255 380 F CB -0.256 38.677 39.000 -0.112 0.000 0.997 380 F HN 0.125 nan 8.300 nan 0.000 0.479 381 I N -1.117 119.454 120.570 0.002 0.000 2.202 381 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 381 I C 2.244 178.219 176.117 -0.237 0.000 1.091 381 I CA 0.887 62.126 61.300 -0.101 0.000 1.368 381 I CB -0.630 37.324 38.000 -0.075 0.000 1.058 381 I HN -0.062 nan 8.210 nan 0.000 0.410 382 V N 0.614 120.316 119.914 -0.354 0.000 2.231 382 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 382 V C 2.463 178.383 176.094 -0.291 0.000 1.054 382 V CA 1.956 64.035 62.300 -0.369 0.000 1.015 382 V CB -0.566 30.990 31.823 -0.445 0.000 0.638 382 V HN 0.237 nan 8.190 nan 0.000 0.444 383 V N -0.386 119.400 119.914 -0.213 0.000 2.343 383 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 383 V C 2.352 178.360 176.094 -0.143 0.000 1.051 383 V CA 2.095 64.338 62.300 -0.096 0.000 1.036 383 V CB -0.653 31.177 31.823 0.010 0.000 0.654 383 V HN 0.518 nan 8.190 nan 0.000 0.451 384 L N 1.381 122.426 121.223 -0.296 0.000 2.017 384 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 384 L C 2.383 179.222 176.870 -0.052 0.000 1.073 384 L CA 2.497 57.196 54.840 -0.235 0.000 0.745 384 L CB -1.319 40.514 42.059 -0.377 0.000 0.894 384 L HN 0.267 nan 8.230 nan 0.000 0.432 385 G N -1.035 107.699 108.800 -0.109 0.000 2.446 385 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 385 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 385 G C 1.517 176.381 174.900 -0.060 0.000 1.168 385 G CA 1.189 46.238 45.100 -0.085 0.000 0.771 385 G HN 0.351 nan 8.290 nan 0.000 0.551 386 V N 0.341 120.188 119.914 -0.111 0.000 2.427 386 V HA -0.107 4.012 4.120 -0.002 0.000 0.248 386 V C 2.305 178.454 176.094 0.091 0.000 1.051 386 V CA 1.693 63.938 62.300 -0.091 0.000 1.048 386 V CB -0.625 31.000 31.823 -0.330 0.000 0.666 386 V HN 0.370 nan 8.190 nan 0.000 0.456 387 F N 0.697 120.630 119.950 -0.030 0.000 2.069 387 F HA -0.185 4.343 4.527 0.002 0.000 0.298 387 F C 2.032 177.862 175.800 0.050 0.000 1.113 387 F CA 1.764 59.766 58.000 0.003 0.000 1.214 387 F CB -0.325 38.628 39.000 -0.079 0.000 0.978 387 F HN 0.028 nan 8.300 nan 0.000 0.474 388 L N -0.398 120.817 121.223 -0.012 0.000 2.093 388 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 388 L C 2.562 179.466 176.870 0.056 0.000 1.085 388 L CA 0.957 55.761 54.840 -0.059 0.000 0.755 388 L CB -0.823 41.248 42.059 0.020 0.000 0.904 388 L HN 0.224 nan 8.230 nan 0.000 0.435 389 L N -0.500 120.787 121.223 0.108 0.000 2.042 389 L HA -0.269 4.070 4.340 -0.002 0.000 0.210 389 L C 2.611 179.720 176.870 0.398 0.000 1.076 389 L CA 1.059 56.069 54.840 0.283 0.000 0.749 389 L CB -0.393 41.767 42.059 0.167 0.000 0.893 389 L HN 0.271 nan 8.230 nan 0.000 0.432 390 L N -0.341 121.007 121.223 0.209 0.000 2.017 390 L HA -0.223 4.117 4.340 -0.002 0.000 0.208 390 L C 2.308 179.275 176.870 0.162 0.000 1.073 390 L CA 1.730 56.681 54.840 0.184 0.000 0.745 390 L CB -0.395 41.721 42.059 0.095 0.000 0.894 390 L HN 0.105 nan 8.230 nan 0.000 0.432 391 L N -1.838 119.395 121.223 0.016 0.000 2.046 391 L HA -0.254 4.085 4.340 -0.002 0.000 0.208 391 L C 2.538 179.626 176.870 0.362 0.000 1.077 391 L CA 1.634 56.550 54.840 0.126 0.000 0.747 391 L CB -0.807 41.205 42.059 -0.079 0.000 0.896 391 L HN 0.383 nan 8.230 nan 0.000 0.432 392 Y N -0.309 120.099 120.300 0.180 0.000 2.145 392 Y HA -0.374 4.175 4.550 -0.001 0.000 0.286 392 Y C 2.644 178.630 175.900 0.143 0.000 1.145 392 Y CA 1.721 59.922 58.100 0.168 0.000 1.148 392 Y CB -0.667 37.897 38.460 0.172 0.000 0.981 392 Y HN 0.118 nan 8.280 nan 0.000 0.507 393 Y N 0.972 121.241 120.300 -0.051 0.000 2.165 393 Y HA -0.316 4.233 4.550 -0.002 0.000 0.286 393 Y C 2.355 178.111 175.900 -0.241 0.000 1.155 393 Y CA 2.268 60.143 58.100 -0.375 0.000 1.164 393 Y CB -0.372 37.873 38.460 -0.360 0.000 0.978 393 Y HN 0.210 nan 8.280 nan 0.000 0.513 394 Q N -0.482 119.342 119.800 0.041 0.000 2.079 394 Q HA -0.257 4.082 4.340 -0.002 0.000 0.200 394 Q C 2.210 178.169 176.000 -0.069 0.000 0.974 394 Q CA 1.657 57.485 55.803 0.042 0.000 0.840 394 Q CB -1.270 27.615 28.738 0.246 0.000 0.898 394 Q HN 0.767 nan 8.270 nan 0.000 0.430 395 W N 2.087 123.198 121.300 -0.315 0.000 2.338 395 W HA -0.198 4.463 4.660 0.002 0.000 0.304 395 W C 1.772 177.985 176.519 -0.509 0.000 1.212 395 W CA 1.764 58.721 57.345 -0.645 0.000 1.264 395 W CB -0.031 28.943 29.460 -0.810 0.000 1.142 395 W HN 0.235 nan 8.180 nan 0.000 0.512 396 I N -2.107 118.133 120.570 -0.550 0.000 2.716 396 I HA -0.062 4.107 4.170 -0.002 0.000 0.259 396 I C 1.875 177.673 176.117 -0.532 0.000 1.172 396 I CA 1.480 62.431 61.300 -0.582 0.000 1.478 396 I CB -0.737 36.913 38.000 -0.583 0.000 1.104 396 I HN -0.304 nan 8.210 nan 0.000 0.439 397 T N 0.355 114.563 114.554 -0.576 0.000 2.988 397 T HA 0.116 4.465 4.350 -0.002 0.000 0.240 397 T C 0.624 175.150 174.700 -0.291 0.000 1.014 397 T CA 0.593 62.389 62.100 -0.506 0.000 1.155 397 T CB -0.116 68.260 68.868 -0.820 0.000 0.872 397 T HN 0.264 nan 8.240 nan 0.000 0.440 398 N N 0.573 119.145 118.700 -0.214 0.000 2.621 398 N HA 0.269 5.008 4.740 -0.002 0.000 0.271 398 N C -0.017 175.501 175.510 0.014 0.000 1.181 398 N CA -0.251 52.767 53.050 -0.054 0.000 0.805 398 N CB 1.188 39.703 38.487 0.048 0.000 1.351 398 N HN -0.034 nan 8.380 nan 0.000 0.539 399 R N 1.774 122.255 120.500 -0.032 0.000 2.235 399 R HA 0.042 4.381 4.340 -0.002 0.000 0.213 399 R C 1.320 177.818 176.300 0.331 0.000 1.059 399 R CA 0.777 56.876 56.100 -0.002 0.000 0.997 399 R CB -0.071 30.092 30.300 -0.229 0.000 0.884 399 R HN 0.466 nan 8.270 nan 0.000 0.462 400 F N 0.143 120.206 119.950 0.188 0.000 2.146 400 F HA -0.147 4.378 4.527 -0.004 0.000 0.298 400 F C 1.688 177.710 175.800 0.370 0.000 1.096 400 F CA 1.211 59.373 58.000 0.269 0.000 1.275 400 F CB -0.393 38.696 39.000 0.149 0.000 1.008 400 F HN -0.235 nan 8.300 nan 0.000 0.480 401 V N 0.219 120.268 119.914 0.224 0.000 2.343 401 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 401 V C 2.284 178.392 176.094 0.022 0.000 1.051 401 V CA 2.021 64.361 62.300 0.067 0.000 1.036 401 V CB -1.150 30.721 31.823 0.081 0.000 0.654 401 V HN 0.434 nan 8.190 nan 0.000 0.451 402 F N 0.336 120.267 119.950 -0.031 0.000 2.065 402 F HA -0.286 4.242 4.527 0.001 0.000 0.298 402 F C 2.276 178.029 175.800 -0.078 0.000 1.112 402 F CA 2.057 60.012 58.000 -0.074 0.000 1.212 402 F CB -0.446 38.501 39.000 -0.089 0.000 0.975 402 F HN 0.164 nan 8.300 nan 0.000 0.476 403 Y N 0.385 120.824 120.300 0.233 0.000 2.293 403 Y HA -0.004 4.545 4.550 -0.002 0.000 0.291 403 Y C 2.678 178.554 175.900 -0.040 0.000 1.137 403 Y CA 1.044 59.215 58.100 0.119 0.000 1.202 403 Y CB -1.329 37.270 38.460 0.230 0.000 0.990 403 Y HN 0.149 nan 8.280 nan 0.000 0.537 404 G N 0.385 109.208 108.800 0.038 0.000 2.491 404 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 404 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 404 G C 1.751 176.539 174.900 -0.187 0.000 1.180 404 G CA 1.426 46.481 45.100 -0.075 0.000 0.774 404 G HN 0.397 nan 8.290 nan 0.000 0.562 405 I N 0.789 121.190 120.570 -0.283 0.000 2.127 405 I HA -0.181 3.988 4.170 -0.002 0.000 0.241 405 I C 2.623 178.528 176.117 -0.353 0.000 1.075 405 I CA 0.774 61.840 61.300 -0.390 0.000 1.334 405 I CB -0.206 37.599 38.000 -0.324 0.000 1.040 405 I HN 0.090 nan 8.210 nan 0.000 0.405 406 I N 1.049 121.491 120.570 -0.214 0.000 2.226 406 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 406 I C 2.858 179.000 176.117 0.041 0.000 1.100 406 I CA 1.682 62.966 61.300 -0.027 0.000 1.374 406 I CB -1.721 36.227 38.000 -0.086 0.000 1.057 406 I HN 0.188 nan 8.210 nan 0.000 0.413 407 A N 0.524 123.357 122.820 0.020 0.000 1.933 407 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 407 A C 2.437 180.020 177.584 -0.001 0.000 1.175 407 A CA 2.310 54.373 52.037 0.044 0.000 0.628 407 A CB -1.016 18.017 19.000 0.055 0.000 0.814 407 A HN 0.430 nan 8.150 nan 0.000 0.444 408 T N -0.248 114.234 114.554 -0.120 0.000 2.674 408 T HA -0.109 4.240 4.350 -0.002 0.000 0.265 408 T C 1.535 176.160 174.700 -0.124 0.000 1.039 408 T CA 1.666 63.659 62.100 -0.180 0.000 1.150 408 T CB -0.462 68.177 68.868 -0.383 0.000 0.864 408 T HN 0.391 nan 8.240 nan 0.000 0.427 409 F N 1.030 120.978 119.950 -0.003 0.000 2.126 409 F HA 0.044 4.570 4.527 -0.003 0.000 0.299 409 F C 2.226 178.044 175.800 0.031 0.000 1.096 409 F CA 0.257 58.259 58.000 0.003 0.000 1.255 409 F CB -0.937 38.069 39.000 0.011 0.000 0.997 409 F HN 0.133 nan 8.300 nan 0.000 0.479 410 I N -0.499 120.205 120.570 0.224 0.000 2.286 410 I HA -0.170 3.999 4.170 -0.002 0.000 0.245 410 I C 2.735 178.938 176.117 0.142 0.000 1.104 410 I CA 1.378 62.776 61.300 0.163 0.000 1.397 410 I CB -1.092 36.993 38.000 0.141 0.000 1.072 410 I HN 0.182 nan 8.210 nan 0.000 0.417 411 G N 0.337 109.210 108.800 0.122 0.000 2.422 411 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.218 411 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.218 411 G C 1.711 176.710 174.900 0.167 0.000 1.146 411 G CA 0.773 45.950 45.100 0.128 0.000 0.769 411 G HN 0.235 nan 8.290 nan 0.000 0.547 412 V N 0.448 120.448 119.914 0.143 0.000 2.358 412 V HA -0.094 4.025 4.120 -0.002 0.000 0.246 412 V C 2.650 178.863 176.094 0.197 0.000 1.047 412 V CA 1.635 64.032 62.300 0.162 0.000 1.035 412 V CB -0.249 31.646 31.823 0.120 0.000 0.658 412 V HN 0.375 nan 8.190 nan 0.000 0.452 413 L N -0.254 121.067 121.223 0.162 0.000 2.056 413 L HA -0.093 4.247 4.340 -0.002 0.000 0.207 413 L C 2.218 179.173 176.870 0.142 0.000 1.078 413 L CA 1.899 56.819 54.840 0.132 0.000 0.749 413 L CB -0.512 41.610 42.059 0.105 0.000 0.901 413 L HN 0.137 nan 8.230 nan 0.000 0.433 414 I N -0.779 119.884 120.570 0.154 0.000 2.179 414 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 414 I C 2.522 178.740 176.117 0.169 0.000 1.088 414 I CA 1.516 62.901 61.300 0.141 0.000 1.357 414 I CB -1.531 36.550 38.000 0.135 0.000 1.051 414 I HN 0.293 nan 8.210 nan 0.000 0.409 415 F N 2.215 122.219 119.950 0.090 0.000 2.126 415 F HA -0.285 4.241 4.527 -0.001 0.000 0.299 415 F C 2.588 178.464 175.800 0.126 0.000 1.096 415 F CA 2.190 60.252 58.000 0.104 0.000 1.255 415 F CB -0.139 38.917 39.000 0.094 0.000 0.997 415 F HN 0.089 nan 8.300 nan 0.000 0.479 416 E N 0.859 121.210 120.200 0.253 0.000 2.058 416 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 416 E C 2.050 178.707 176.600 0.096 0.000 0.997 416 E CA 2.188 58.698 56.400 0.182 0.000 0.801 416 E CB -0.682 29.119 29.700 0.169 0.000 0.746 416 E HN 0.583 nan 8.360 nan 0.000 0.450 417 I N 0.001 120.611 120.570 0.067 0.000 2.226 417 I HA -0.250 3.920 4.170 -0.002 0.000 0.245 417 I C 2.308 178.419 176.117 -0.011 0.000 1.100 417 I CA 1.102 62.423 61.300 0.034 0.000 1.374 417 I CB -0.227 37.796 38.000 0.038 0.000 1.057 417 I HN 0.162 nan 8.210 nan 0.000 0.413 418 I N -0.763 119.777 120.570 -0.049 0.000 2.233 418 I HA -0.308 3.861 4.170 -0.002 0.000 0.243 418 I C 2.555 178.575 176.117 -0.162 0.000 1.093 418 I CA 1.351 62.588 61.300 -0.104 0.000 1.380 418 I CB -0.474 37.456 38.000 -0.115 0.000 1.067 418 I HN 0.148 nan 8.210 nan 0.000 0.413 419 Y N 1.794 121.857 120.300 -0.396 0.000 2.097 419 Y HA -0.319 4.231 4.550 -0.001 0.000 0.282 419 Y C 2.832 178.627 175.900 -0.174 0.000 1.152 419 Y CA 1.890 59.765 58.100 -0.375 0.000 1.136 419 Y CB -0.319 37.847 38.460 -0.490 0.000 0.975 419 Y HN -0.033 nan 8.280 nan 0.000 0.498 420 R N 0.410 120.887 120.500 -0.038 0.000 2.105 420 R HA -0.193 4.146 4.340 -0.002 0.000 0.239 420 R C 2.125 178.356 176.300 -0.116 0.000 1.135 420 R CA 2.030 58.098 56.100 -0.054 0.000 0.967 420 R CB -0.141 30.186 30.300 0.045 0.000 0.861 420 R HN 0.320 nan 8.270 nan 0.000 0.442 421 K N -0.593 119.743 120.400 -0.105 0.000 2.116 421 K HA -0.027 4.292 4.320 -0.002 0.000 0.203 421 K C 1.966 178.487 176.600 -0.131 0.000 1.052 421 K CA 1.157 57.387 56.287 -0.094 0.000 0.952 421 K CB 0.181 32.642 32.500 -0.064 0.000 0.729 421 K HN 0.017 nan 8.250 nan 0.000 0.446 422 V N 1.220 121.021 119.914 -0.188 0.000 2.283 422 V HA -0.207 3.912 4.120 -0.002 0.000 0.243 422 V C 2.405 178.347 176.094 -0.252 0.000 1.039 422 V CA 2.349 64.527 62.300 -0.203 0.000 1.016 422 V CB -0.496 31.196 31.823 -0.219 0.000 0.650 422 V HN 0.530 nan 8.190 nan 0.000 0.449 423 T N -4.565 109.749 114.554 -0.400 0.000 3.051 423 T HA 0.029 4.378 4.350 -0.002 0.000 0.255 423 T C 1.051 175.593 174.700 -0.263 0.000 1.085 423 T CA 0.215 62.072 62.100 -0.406 0.000 1.109 423 T CB 0.057 68.482 68.868 -0.739 0.000 0.921 423 T HN 0.294 nan 8.240 nan 0.000 0.488 424 K N 0.278 120.550 120.400 -0.214 0.000 3.274 424 K HA -0.138 4.181 4.320 -0.002 0.000 0.300 424 K C 0.262 176.788 176.600 -0.124 0.000 1.230 424 K CA 0.423 56.630 56.287 -0.132 0.000 0.884 424 K CB -1.623 30.817 32.500 -0.099 0.000 1.242 424 K HN 0.518 nan 8.250 nan 0.000 0.467 425 R N 1.832 122.232 120.500 -0.166 0.000 2.522 425 R HA 0.161 4.500 4.340 -0.002 0.000 0.284 425 R C -0.243 175.991 176.300 -0.109 0.000 1.032 425 R CA 0.856 56.867 56.100 -0.149 0.000 1.049 425 R CB 0.629 30.861 30.300 -0.113 0.000 0.956 425 R HN 0.193 nan 8.270 nan 0.000 0.422 426 T N 3.413 117.862 114.554 -0.176 0.000 2.906 426 T HA 0.622 4.971 4.350 -0.002 0.000 0.295 426 T C -1.310 173.240 174.700 -0.249 0.000 1.075 426 T CA -0.504 61.547 62.100 -0.081 0.000 1.005 426 T CB 0.616 69.480 68.868 -0.006 0.000 1.136 426 T HN 0.375 nan 8.240 nan 0.000 0.498 427 F N 2.224 122.190 119.950 0.027 0.000 2.469 427 F HA 0.647 5.173 4.527 -0.001 0.000 0.332 427 F C 0.805 176.538 175.800 -0.112 0.000 1.103 427 F CA -0.586 57.388 58.000 -0.043 0.000 0.979 427 F CB 2.219 41.225 39.000 0.010 0.000 1.137 427 F HN 0.628 nan 8.300 nan 0.000 0.463 428 S N 0.669 116.287 115.700 -0.138 0.000 2.709 428 S HA 0.298 4.767 4.470 -0.002 0.000 0.302 428 S C 0.335 174.618 174.600 -0.529 0.000 1.127 428 S CA -0.873 57.196 58.200 -0.219 0.000 0.905 428 S CB 1.462 64.602 63.200 -0.099 0.000 1.151 428 S HN 0.648 nan 8.310 nan 0.000 0.510 429 N N 0.771 119.255 118.700 -0.360 0.000 2.571 429 N HA -0.083 4.656 4.740 -0.002 0.000 0.189 429 N C 0.441 175.488 175.510 -0.772 0.000 1.154 429 N CA 0.625 53.238 53.050 -0.729 0.000 0.907 429 N CB -1.171 37.144 38.487 -0.287 0.000 0.977 429 N HN 0.725 nan 8.380 nan 0.000 0.449 430 N N 0.122 118.575 118.700 -0.411 0.000 2.573 430 N HA 0.063 4.802 4.740 -0.002 0.000 0.187 430 N C 1.416 176.767 175.510 -0.264 0.000 1.107 430 N CA 0.532 53.415 53.050 -0.277 0.000 0.918 430 N CB -0.116 38.272 38.487 -0.166 0.000 0.966 430 N HN 0.281 nan 8.380 nan 0.000 0.448 431 M N -0.620 118.777 119.600 -0.339 0.000 2.229 431 M HA -0.126 4.353 4.480 -0.002 0.000 0.264 431 M C 0.704 176.992 176.300 -0.019 0.000 1.063 431 M CA 1.460 56.683 55.300 -0.129 0.000 1.114 431 M CB 0.061 32.665 32.600 0.006 0.000 1.387 431 M HN 0.403 nan 8.290 nan 0.000 0.420 432 Y N -5.320 114.981 120.300 0.001 0.000 2.729 432 Y HA 0.366 4.915 4.550 -0.001 0.000 0.266 432 Y C 1.319 177.235 175.900 0.027 0.000 1.064 432 Y CA -0.444 57.672 58.100 0.026 0.000 1.251 432 Y CB -0.861 37.636 38.460 0.062 0.000 1.379 432 Y HN -0.171 nan 8.280 nan 0.000 0.569 433 V N 2.195 122.013 119.914 -0.159 0.000 2.392 433 V HA -0.285 3.834 4.120 -0.002 0.000 0.249 433 V C 2.035 178.143 176.094 0.024 0.000 1.059 433 V CA 2.518 64.790 62.300 -0.046 0.000 1.051 433 V CB -0.283 31.462 31.823 -0.131 0.000 0.658 433 V HN 0.489 nan 8.190 nan 0.000 0.455 434 K N 0.727 121.126 120.400 -0.001 0.000 2.280 434 K HA -0.046 4.273 4.320 -0.002 0.000 0.202 434 K C 1.251 177.870 176.600 0.031 0.000 1.047 434 K CA 1.022 57.312 56.287 0.005 0.000 0.942 434 K CB -0.211 32.275 32.500 -0.022 0.000 0.739 434 K HN 0.707 nan 8.250 nan 0.000 0.457 435 S N 0.000 115.740 115.700 0.066 0.000 2.498 435 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 435 S CA 0.000 58.245 58.200 0.075 0.000 1.107 435 S CB 0.000 63.261 63.200 0.102 0.000 0.593 435 S HN 0.000 nan 8.310 nan 0.000 0.517