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 1ky5_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIEPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.333 176.300 0.055 0.000 2.045 2 D CA 0.000 54.022 54.000 0.036 0.000 0.868 2 D CB 0.000 40.814 40.800 0.023 0.000 0.688 3 K N 1.818 122.248 120.400 0.050 0.000 2.126 3 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 3 K C -0.420 176.245 176.600 0.109 0.000 1.007 3 K CA -0.304 56.022 56.287 0.065 0.000 0.928 3 K CB 0.638 33.153 32.500 0.024 0.000 1.013 3 K HN 0.144 nan 8.250 nan 0.000 0.473 4 L N 4.701 126.034 121.223 0.184 0.000 2.375 4 L HA 0.296 4.636 4.340 -0.000 0.000 0.271 4 L C -1.299 175.723 176.870 0.254 0.000 1.107 4 L CA -1.853 53.124 54.840 0.228 0.000 0.806 4 L CB 1.352 43.643 42.059 0.388 0.000 1.146 4 L HN 0.812 nan 8.230 nan 0.000 0.447 5 P HA -0.071 nan 4.420 nan 0.000 0.221 5 P C -0.894 176.438 177.300 0.054 0.000 1.155 5 P CA 1.145 64.319 63.100 0.123 0.000 0.812 5 P CB 0.266 32.050 31.700 0.139 0.000 0.801 6 Y N -3.083 117.087 120.300 -0.218 0.000 2.717 6 Y HA 0.687 5.237 4.550 -0.000 0.000 0.345 6 Y C -1.652 174.091 175.900 -0.261 0.000 1.187 6 Y CA -1.813 55.874 58.100 -0.689 0.000 1.128 6 Y CB 0.361 38.565 38.460 -0.427 0.000 1.360 6 Y HN -0.289 nan 8.280 nan 0.000 0.467 7 K N 2.647 122.939 120.400 -0.179 0.000 2.601 7 K HA 0.739 5.059 4.320 -0.000 0.000 0.249 7 K C -1.876 174.933 176.600 0.348 0.000 0.966 7 K CA -0.319 56.061 56.287 0.154 0.000 0.827 7 K CB 1.915 34.826 32.500 0.684 0.000 1.178 7 K HN 1.251 nan 8.250 nan 0.000 0.437 8 V N 0.499 120.544 119.914 0.218 0.000 3.182 8 V HA 0.828 4.948 4.120 -0.000 0.000 0.308 8 V C 0.643 176.777 176.094 0.068 0.000 1.240 8 V CA -0.149 62.319 62.300 0.280 0.000 1.063 8 V CB 1.294 33.292 31.823 0.291 0.000 1.076 8 V HN 0.681 nan 8.190 nan 0.000 0.446 9 A N 0.438 123.336 122.820 0.130 0.000 1.825 9 A HA 0.152 4.472 4.320 -0.000 0.000 0.214 9 A C 0.909 178.512 177.584 0.032 0.000 1.206 9 A CA 2.233 54.291 52.037 0.036 0.000 0.609 9 A CB -0.574 18.512 19.000 0.144 0.000 0.851 9 A HN 1.218 nan 8.150 nan 0.000 0.445 10 D N -2.053 118.399 120.400 0.086 0.000 2.386 10 D HA 0.297 4.937 4.640 -0.000 0.000 0.247 10 D C 0.017 176.376 176.300 0.098 0.000 1.336 10 D CA -0.471 53.578 54.000 0.082 0.000 0.976 10 D CB 0.461 41.313 40.800 0.086 0.000 1.257 10 D HN 0.138 nan 8.370 nan 0.000 0.570 11 I N 2.457 123.086 120.570 0.100 0.000 3.010 11 I HA 0.034 4.204 4.170 -0.000 0.000 0.271 11 I C 1.727 177.880 176.117 0.060 0.000 1.293 11 I CA 0.952 62.295 61.300 0.073 0.000 1.452 11 I CB 0.311 38.359 38.000 0.080 0.000 1.082 11 I HN 0.540 nan 8.210 nan 0.000 0.484 12 G N 0.013 108.859 108.800 0.078 0.000 2.848 12 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.208 12 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.208 12 G C 1.100 176.072 174.900 0.120 0.000 1.152 12 G CA -0.058 45.091 45.100 0.082 0.000 0.789 12 G HN 0.246 nan 8.290 nan 0.000 0.531 13 L N 0.677 121.983 121.223 0.138 0.000 2.592 13 L HA 0.373 4.713 4.340 -0.000 0.000 0.227 13 L C 2.723 179.689 176.870 0.159 0.000 1.127 13 L CA 0.201 55.169 54.840 0.214 0.000 0.884 13 L CB -0.535 41.646 42.059 0.203 0.000 1.065 13 L HN 0.229 nan 8.230 nan 0.000 0.457 14 A N 0.530 123.399 122.820 0.083 0.000 1.869 14 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 14 A C 2.566 180.182 177.584 0.054 0.000 1.203 14 A CA 2.207 54.260 52.037 0.026 0.000 0.638 14 A CB -0.807 18.191 19.000 -0.004 0.000 0.831 14 A HN 0.378 nan 8.150 nan 0.000 0.450 15 A N -1.699 121.179 122.820 0.097 0.000 1.892 15 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 15 A C 2.016 179.718 177.584 0.196 0.000 1.188 15 A CA 2.081 54.187 52.037 0.115 0.000 0.631 15 A CB -0.982 18.085 19.000 0.112 0.000 0.822 15 A HN 1.002 nan 8.150 nan 0.000 0.447 16 W N 0.800 122.128 121.300 0.048 0.000 2.381 16 W HA 0.029 4.689 4.660 -0.000 0.000 0.301 16 W C 2.152 178.716 176.519 0.075 0.000 1.205 16 W CA 1.299 58.692 57.345 0.080 0.000 1.285 16 W CB -1.019 28.513 29.460 0.120 0.000 1.133 16 W HN 0.227 nan 8.180 nan 0.000 0.521 17 G N 0.870 109.622 108.800 -0.080 0.000 2.459 17 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.217 17 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.217 17 G C 1.643 176.409 174.900 -0.223 0.000 1.183 17 G CA 1.502 46.361 45.100 -0.401 0.000 0.776 17 G HN 0.221 nan 8.290 nan 0.000 0.552 18 R N 1.168 121.616 120.500 -0.086 0.000 2.103 18 R HA -0.067 4.273 4.340 -0.000 0.000 0.242 18 R C 2.460 178.751 176.300 -0.015 0.000 1.142 18 R CA 1.818 57.888 56.100 -0.051 0.000 0.960 18 R CB -0.572 29.719 30.300 -0.015 0.000 0.858 18 R HN 0.419 nan 8.270 nan 0.000 0.439 19 K N -0.465 119.964 120.400 0.049 0.000 2.057 19 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 19 K C 2.104 178.740 176.600 0.061 0.000 1.049 19 K CA 1.413 57.750 56.287 0.083 0.000 0.931 19 K CB -0.294 32.306 32.500 0.167 0.000 0.714 19 K HN 0.258 nan 8.250 nan 0.000 0.440 20 A N 1.990 124.829 122.820 0.031 0.000 1.883 20 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 20 A C 2.213 179.763 177.584 -0.056 0.000 1.186 20 A CA 1.378 53.401 52.037 -0.023 0.000 0.624 20 A CB -0.803 18.064 19.000 -0.222 0.000 0.822 20 A HN 0.156 nan 8.150 nan 0.000 0.444 21 L N -0.550 120.611 121.223 -0.105 0.000 1.989 21 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 21 L C 2.309 179.160 176.870 -0.031 0.000 1.071 21 L CA 1.851 56.643 54.840 -0.081 0.000 0.749 21 L CB -0.941 41.057 42.059 -0.101 0.000 0.890 21 L HN 0.346 nan 8.230 nan 0.000 0.431 22 D N 0.241 120.631 120.400 -0.017 0.000 2.104 22 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 22 D C 2.230 178.541 176.300 0.018 0.000 0.994 22 D CA 1.270 55.271 54.000 0.002 0.000 0.830 22 D CB -0.183 40.622 40.800 0.009 0.000 0.959 22 D HN 0.308 nan 8.370 nan 0.000 0.452 23 I N 0.783 121.371 120.570 0.030 0.000 2.286 23 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 23 I C 2.388 178.532 176.117 0.046 0.000 1.115 23 I CA 1.007 62.334 61.300 0.044 0.000 1.392 23 I CB -0.474 37.563 38.000 0.062 0.000 1.065 23 I HN -0.053 nan 8.210 nan 0.000 0.418 24 A N 0.719 123.561 122.820 0.037 0.000 1.898 24 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 24 A C 2.201 179.813 177.584 0.046 0.000 1.181 24 A CA 1.403 53.467 52.037 0.044 0.000 0.620 24 A CB -0.599 18.418 19.000 0.027 0.000 0.819 24 A HN 0.395 nan 8.150 nan 0.000 0.442 25 E N -0.390 119.826 120.200 0.027 0.000 2.130 25 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 25 E C 1.798 178.419 176.600 0.034 0.000 0.998 25 E CA 1.338 57.752 56.400 0.023 0.000 0.806 25 E CB -0.292 29.412 29.700 0.006 0.000 0.738 25 E HN 0.784 nan 8.360 nan 0.000 0.459 26 N N 0.001 118.725 118.700 0.040 0.000 2.453 26 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 26 N C 1.448 177.007 175.510 0.083 0.000 1.041 26 N CA 0.390 53.469 53.050 0.048 0.000 0.900 26 N CB 0.296 38.808 38.487 0.042 0.000 0.961 26 N HN 0.077 nan 8.380 nan 0.000 0.443 27 E N -0.207 120.056 120.200 0.104 0.000 2.415 27 E HA 0.067 4.417 4.350 -0.000 0.000 0.197 27 E C -0.087 176.638 176.600 0.208 0.000 1.007 27 E CA 0.261 56.773 56.400 0.187 0.000 0.890 27 E CB 0.438 30.243 29.700 0.176 0.000 0.891 27 E HN 0.488 nan 8.360 nan 0.000 0.496 28 M N 1.354 121.013 119.600 0.098 0.000 2.754 28 M HA 0.258 4.737 4.480 -0.000 0.000 0.327 28 M C -2.180 174.108 176.300 -0.020 0.000 1.288 28 M CA -1.701 53.622 55.300 0.039 0.000 1.324 28 M CB 0.741 33.366 32.600 0.042 0.000 1.169 28 M HN -0.284 nan 8.290 nan 0.000 0.494 29 P HA -0.118 nan 4.420 nan 0.000 0.214 29 P C 1.706 178.823 177.300 -0.305 0.000 1.163 29 P CA 1.671 64.650 63.100 -0.202 0.000 0.883 29 P CB 0.059 31.602 31.700 -0.261 0.000 0.788 30 G N 0.096 108.559 108.800 -0.563 0.000 2.476 30 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 30 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 30 G C 1.599 176.453 174.900 -0.078 0.000 1.164 30 G CA 0.654 45.562 45.100 -0.321 0.000 0.768 30 G HN 0.203 nan 8.290 nan 0.000 0.560 31 L N -0.079 121.136 121.223 -0.013 0.000 2.042 31 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 31 L C 3.084 179.955 176.870 0.001 0.000 1.076 31 L CA 1.018 55.876 54.840 0.030 0.000 0.749 31 L CB -0.331 41.767 42.059 0.064 0.000 0.893 31 L HN 0.214 nan 8.230 nan 0.000 0.432 32 M N -0.892 118.694 119.600 -0.024 0.000 2.296 32 M HA -0.154 4.325 4.480 -0.000 0.000 0.265 32 M C 2.263 178.538 176.300 -0.042 0.000 1.064 32 M CA 1.302 56.585 55.300 -0.028 0.000 1.109 32 M CB -1.267 31.315 32.600 -0.030 0.000 1.396 32 M HN 0.145 nan 8.290 nan 0.000 0.430 33 R N 0.776 121.238 120.500 -0.063 0.000 2.115 33 R HA 0.010 4.350 4.340 -0.000 0.000 0.226 33 R C 1.866 178.132 176.300 -0.056 0.000 1.100 33 R CA 1.324 57.379 56.100 -0.075 0.000 0.980 33 R CB -0.353 29.887 30.300 -0.100 0.000 0.875 33 R HN 0.178 nan 8.270 nan 0.000 0.445 34 M N -0.020 119.584 119.600 0.008 0.000 2.229 34 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 34 M C 2.002 178.353 176.300 0.085 0.000 1.063 34 M CA 1.406 56.773 55.300 0.112 0.000 1.114 34 M CB -0.636 32.052 32.600 0.147 0.000 1.387 34 M HN 0.163 nan 8.290 nan 0.000 0.420 35 R N 0.543 121.056 120.500 0.021 0.000 2.062 35 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 35 R C 1.983 178.263 176.300 -0.034 0.000 1.128 35 R CA 1.477 57.582 56.100 0.008 0.000 0.960 35 R CB -0.269 30.027 30.300 -0.006 0.000 0.855 35 R HN 0.558 nan 8.270 nan 0.000 0.432 36 E N 0.214 120.374 120.200 -0.065 0.000 2.478 36 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 36 E C 1.427 177.936 176.600 -0.153 0.000 1.046 36 E CA 0.914 57.262 56.400 -0.088 0.000 0.870 36 E CB 0.143 29.796 29.700 -0.077 0.000 0.818 36 E HN 0.346 nan 8.360 nan 0.000 0.527 37 M N -0.859 118.585 119.600 -0.260 0.000 2.638 37 M HA 0.129 4.609 4.480 -0.000 0.000 0.256 37 M C 0.268 176.179 176.300 -0.648 0.000 1.282 37 M CA 0.227 55.212 55.300 -0.524 0.000 1.155 37 M CB 0.681 32.791 32.600 -0.817 0.000 1.345 37 M HN 0.070 nan 8.290 nan 0.000 0.523 38 Y N -0.674 119.626 120.300 -0.000 0.000 2.682 38 Y HA 0.364 4.914 4.550 -0.000 0.000 0.251 38 Y C 1.957 177.859 175.900 0.004 0.000 1.172 38 Y CA -0.312 57.791 58.100 0.006 0.000 1.186 38 Y CB -0.090 38.375 38.460 0.008 0.000 1.216 38 Y HN 0.012 nan 8.280 nan 0.000 0.540 39 S N 0.200 115.943 115.700 0.071 0.000 2.387 39 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 39 S C 2.257 176.884 174.600 0.044 0.000 1.026 39 S CA 1.228 59.457 58.200 0.048 0.000 0.972 39 S CB -0.062 63.145 63.200 0.012 0.000 0.814 39 S HN 0.554 nan 8.310 nan 0.000 0.477 40 A N 1.295 124.137 122.820 0.037 0.000 1.878 40 A HA 0.038 4.358 4.320 -0.000 0.000 0.213 40 A C 2.212 179.830 177.584 0.056 0.000 1.192 40 A CA 1.409 53.467 52.037 0.035 0.000 0.619 40 A CB -0.736 18.276 19.000 0.019 0.000 0.837 40 A HN 0.460 nan 8.150 nan 0.000 0.446 41 S N 0.403 116.153 115.700 0.085 0.000 2.423 41 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 41 S C 0.471 175.132 174.600 0.102 0.000 1.014 41 S CA 0.826 59.089 58.200 0.104 0.000 0.965 41 S CB -0.315 62.981 63.200 0.160 0.000 0.785 41 S HN 0.561 nan 8.310 nan 0.000 0.495 42 K N 0.489 120.952 120.400 0.105 0.000 3.689 42 K HA -0.136 4.184 4.320 -0.000 0.000 0.276 42 K C -2.259 174.396 176.600 0.091 0.000 0.932 42 K CA 0.680 57.017 56.287 0.084 0.000 0.758 42 K CB -1.455 31.082 32.500 0.061 0.000 1.500 42 K HN 0.390 nan 8.250 nan 0.000 0.448 43 P HA -0.164 nan 4.420 nan 0.000 0.221 43 P C 0.880 178.266 177.300 0.144 0.000 1.145 43 P CA 1.080 64.228 63.100 0.081 0.000 0.795 43 P CB 0.160 31.840 31.700 -0.032 0.000 0.775 44 L N -1.238 120.028 121.223 0.071 0.000 2.728 44 L HA 0.176 4.515 4.340 -0.000 0.000 0.235 44 L C 1.165 178.016 176.870 -0.033 0.000 1.197 44 L CA -0.377 54.453 54.840 -0.017 0.000 0.992 44 L CB -0.283 41.699 42.059 -0.128 0.000 1.263 44 L HN -0.144 nan 8.230 nan 0.000 0.484 45 K N 1.131 121.604 120.400 0.122 0.000 2.412 45 K HA 0.180 4.500 4.320 -0.000 0.000 0.281 45 K C 1.070 177.808 176.600 0.230 0.000 1.027 45 K CA 1.061 57.417 56.287 0.116 0.000 0.989 45 K CB 0.939 33.510 32.500 0.118 0.000 0.935 45 K HN 0.328 nan 8.250 nan 0.000 0.475 46 G N 2.165 111.028 108.800 0.105 0.000 2.217 46 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 46 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 46 G C 0.170 175.016 174.900 -0.089 0.000 0.990 46 G CA 0.240 45.450 45.100 0.184 0.000 0.627 46 G HN 0.890 nan 8.290 nan 0.000 0.522 47 A N 0.405 122.873 122.820 -0.587 0.000 2.388 47 A HA 0.743 5.063 4.320 -0.000 0.000 0.257 47 A C 0.645 177.808 177.584 -0.702 0.000 1.095 47 A CA 0.037 51.329 52.037 -1.242 0.000 0.791 47 A CB 0.331 18.442 19.000 -1.482 0.000 1.029 47 A HN 0.439 nan 8.150 nan 0.000 0.489 48 R N 2.639 122.670 120.500 -0.782 0.000 2.443 48 R HA 0.331 4.671 4.340 -0.000 0.000 0.287 48 R C -1.275 174.591 176.300 -0.725 0.000 1.425 48 R CA -0.139 55.383 56.100 -0.965 0.000 1.300 48 R CB 0.838 30.177 30.300 -1.602 0.000 1.129 48 R HN 0.715 nan 8.270 nan 0.000 0.577 49 I N 1.717 122.156 120.570 -0.218 0.000 2.395 49 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 49 I C 0.456 176.722 176.117 0.248 0.000 1.023 49 I CA -0.405 60.885 61.300 -0.016 0.000 1.350 49 I CB 1.577 39.568 38.000 -0.015 0.000 1.409 49 I HN 0.419 nan 8.210 nan 0.000 0.507 50 A N 4.918 127.792 122.820 0.091 0.000 2.287 50 A HA 0.788 5.107 4.320 -0.000 0.000 0.317 50 A C -0.007 177.377 177.584 -0.334 0.000 1.220 50 A CA -0.441 51.568 52.037 -0.047 0.000 0.835 50 A CB 0.930 19.897 19.000 -0.055 0.000 1.180 50 A HN 0.854 nan 8.150 nan 0.000 0.500 51 G N -0.209 108.154 108.800 -0.728 0.000 2.495 51 G HA2 0.492 4.452 3.960 -0.000 0.000 0.318 51 G HA3 0.492 4.452 3.960 -0.000 0.000 0.318 51 G C -1.041 173.042 174.900 -1.363 0.000 1.257 51 G CA -0.369 43.912 45.100 -1.365 0.000 0.962 51 G HN 0.906 nan 8.290 nan 0.000 0.483 52 C N 3.529 122.310 119.300 -0.865 0.000 2.409 52 C HA 0.790 5.250 4.460 -0.000 0.000 0.297 52 C C -0.440 174.310 174.990 -0.401 0.000 1.083 52 C CA -0.523 58.153 59.018 -0.570 0.000 1.515 52 C CB -1.771 25.767 27.740 -0.337 0.000 1.869 52 C HN 0.657 nan 8.230 nan 0.000 0.413 53 L N 4.972 126.008 121.223 -0.312 0.000 2.466 53 L HA 0.520 4.860 4.340 -0.000 0.000 0.258 53 L C -0.418 176.531 176.870 0.132 0.000 0.973 53 L CA -0.425 54.392 54.840 -0.039 0.000 0.826 53 L CB 1.627 43.833 42.059 0.244 0.000 1.372 53 L HN 0.553 nan 8.230 nan 0.000 0.409 54 H N 4.784 123.997 119.070 0.238 0.000 3.216 54 H HA -0.004 4.552 4.556 -0.000 0.000 0.283 54 H C 0.079 175.555 175.328 0.245 0.000 0.921 54 H CA 0.253 56.425 56.048 0.206 0.000 1.419 54 H CB 0.414 30.268 29.762 0.153 0.000 1.460 54 H HN 0.385 nan 8.280 nan 0.000 0.553 55 M N 4.595 124.387 119.600 0.320 0.000 2.869 55 M HA -0.015 4.465 4.480 -0.000 0.000 0.299 55 M C 0.424 176.820 176.300 0.161 0.000 1.508 55 M CA 0.400 55.838 55.300 0.230 0.000 1.551 55 M CB -0.854 31.876 32.600 0.217 0.000 1.384 55 M HN 0.674 nan 8.290 nan 0.000 0.491 56 T N -1.121 113.519 114.554 0.143 0.000 2.905 56 T HA 0.473 4.823 4.350 -0.000 0.000 0.283 56 T C 1.181 175.894 174.700 0.022 0.000 1.031 56 T CA -0.965 61.199 62.100 0.108 0.000 1.002 56 T CB 1.519 70.478 68.868 0.151 0.000 1.200 56 T HN 0.202 nan 8.240 nan 0.000 0.560 57 V N 1.056 120.963 119.914 -0.012 0.000 2.295 57 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 57 V C 2.741 178.835 176.094 -0.000 0.000 1.049 57 V CA 2.150 64.398 62.300 -0.087 0.000 1.024 57 V CB -1.054 30.704 31.823 -0.109 0.000 0.648 57 V HN 0.892 nan 8.190 nan 0.000 0.447 58 E N -0.051 120.201 120.200 0.086 0.000 2.130 58 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 58 E C 2.233 179.062 176.600 0.382 0.000 0.998 58 E CA 1.934 58.447 56.400 0.189 0.000 0.806 58 E CB -0.675 29.106 29.700 0.136 0.000 0.738 58 E HN 0.560 nan 8.360 nan 0.000 0.459 59 T N 0.040 114.765 114.554 0.284 0.000 2.951 59 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 59 T C 1.834 176.363 174.700 -0.284 0.000 1.073 59 T CA 0.948 63.043 62.100 -0.008 0.000 1.134 59 T CB -0.192 68.664 68.868 -0.021 0.000 0.884 59 T HN 0.284 nan 8.240 nan 0.000 0.479 60 A N 1.121 123.826 122.820 -0.192 0.000 1.902 60 A HA -0.030 4.289 4.320 -0.000 0.000 0.217 60 A C 2.474 179.938 177.584 -0.200 0.000 1.181 60 A CA 1.182 53.071 52.037 -0.246 0.000 0.623 60 A CB -0.881 18.006 19.000 -0.189 0.000 0.818 60 A HN 0.370 nan 8.150 nan 0.000 0.443 61 V N -0.188 119.668 119.914 -0.097 0.000 2.626 61 V HA -0.186 3.934 4.120 -0.000 0.000 0.252 61 V C 2.395 178.448 176.094 -0.069 0.000 1.067 61 V CA 1.707 63.976 62.300 -0.052 0.000 1.081 61 V CB -0.753 31.083 31.823 0.023 0.000 0.686 61 V HN 0.599 nan 8.190 nan 0.000 0.468 62 L N 0.246 121.391 121.223 -0.129 0.000 2.007 62 L HA -0.018 4.321 4.340 -0.000 0.000 0.205 62 L C 2.204 178.884 176.870 -0.317 0.000 1.073 62 L CA 1.776 56.473 54.840 -0.239 0.000 0.744 62 L CB -0.533 41.169 42.059 -0.596 0.000 0.898 62 L HN 0.166 nan 8.230 nan 0.000 0.435 63 I N 0.034 120.299 120.570 -0.508 0.000 2.145 63 I HA -0.341 3.829 4.170 -0.000 0.000 0.244 63 I C 2.467 178.425 176.117 -0.266 0.000 1.075 63 I CA 1.794 62.787 61.300 -0.513 0.000 1.332 63 I CB -0.484 37.102 38.000 -0.690 0.000 1.033 63 I HN 0.424 nan 8.210 nan 0.000 0.410 64 E N -0.085 119.986 120.200 -0.215 0.000 2.150 64 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 64 E C 2.176 178.720 176.600 -0.094 0.000 0.985 64 E CA 1.619 57.938 56.400 -0.135 0.000 0.814 64 E CB -0.178 29.452 29.700 -0.115 0.000 0.752 64 E HN 0.490 nan 8.360 nan 0.000 0.466 65 T N 1.557 116.057 114.554 -0.091 0.000 2.821 65 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 65 T C 1.962 176.634 174.700 -0.046 0.000 1.046 65 T CA 0.558 62.628 62.100 -0.049 0.000 1.139 65 T CB -0.032 68.819 68.868 -0.029 0.000 0.871 65 T HN 0.081 nan 8.240 nan 0.000 0.454 66 L N 0.481 121.656 121.223 -0.080 0.000 2.093 66 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 66 L C 2.552 179.389 176.870 -0.056 0.000 1.085 66 L CA 0.801 55.600 54.840 -0.067 0.000 0.755 66 L CB -0.455 41.557 42.059 -0.079 0.000 0.904 66 L HN 0.146 nan 8.230 nan 0.000 0.435 67 V N -0.021 119.856 119.914 -0.062 0.000 2.515 67 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 67 V C 2.688 178.764 176.094 -0.029 0.000 1.058 67 V CA 1.555 63.828 62.300 -0.045 0.000 1.064 67 V CB -0.542 31.250 31.823 -0.052 0.000 0.675 67 V HN 0.454 nan 8.190 nan 0.000 0.461 68 A N -0.260 122.544 122.820 -0.027 0.000 1.972 68 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 68 A C 1.795 179.385 177.584 0.011 0.000 1.169 68 A CA 1.444 53.476 52.037 -0.009 0.000 0.635 68 A CB -0.395 18.600 19.000 -0.008 0.000 0.810 68 A HN 0.447 nan 8.150 nan 0.000 0.446 69 L N -0.829 120.403 121.223 0.014 0.000 2.645 69 L HA 0.271 4.611 4.340 -0.000 0.000 0.235 69 L C 1.685 178.565 176.870 0.017 0.000 1.150 69 L CA 0.989 55.851 54.840 0.036 0.000 0.911 69 L CB -0.620 41.460 42.059 0.035 0.000 1.077 69 L HN 0.610 nan 8.230 nan 0.000 0.438 70 G N -1.702 107.098 108.800 0.001 0.000 2.176 70 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.232 70 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.232 70 G C 0.623 175.498 174.900 -0.042 0.000 0.986 70 G CA 0.077 45.175 45.100 -0.004 0.000 0.643 70 G HN 0.657 nan 8.290 nan 0.000 0.522 71 A N -0.159 122.617 122.820 -0.073 0.000 2.346 71 A HA 0.653 4.973 4.320 -0.000 0.000 0.252 71 A C 0.330 177.875 177.584 -0.066 0.000 1.089 71 A CA 0.326 52.288 52.037 -0.124 0.000 0.797 71 A CB 0.442 19.357 19.000 -0.141 0.000 1.047 71 A HN 0.404 nan 8.150 nan 0.000 0.494 72 E N -0.081 120.078 120.200 -0.068 0.000 2.176 72 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 72 E C -1.540 175.159 176.600 0.166 0.000 0.893 72 E CA -0.435 55.995 56.400 0.050 0.000 0.761 72 E CB 1.809 31.542 29.700 0.056 0.000 1.133 72 E HN 0.394 nan 8.360 nan 0.000 0.409 73 V N 3.638 123.671 119.914 0.199 0.000 2.735 73 V HA 0.527 4.647 4.120 -0.000 0.000 0.310 73 V C -0.431 175.791 176.094 0.212 0.000 1.061 73 V CA -0.803 61.654 62.300 0.262 0.000 0.913 73 V CB 2.171 34.105 31.823 0.185 0.000 1.005 73 V HN 0.591 nan 8.190 nan 0.000 0.428 74 R N 2.611 123.230 120.500 0.197 0.000 2.502 74 R HA 0.392 4.732 4.340 -0.000 0.000 0.298 74 R C -1.535 174.881 176.300 0.193 0.000 1.018 74 R CA -0.361 55.770 56.100 0.051 0.000 0.899 74 R CB 1.496 31.572 30.300 -0.373 0.000 1.181 74 R HN 0.789 nan 8.270 nan 0.000 0.444 75 W N 1.948 123.244 121.300 -0.007 0.000 2.655 75 W HA 0.556 5.216 4.660 -0.000 0.000 0.358 75 W C -0.544 175.997 176.519 0.038 0.000 1.100 75 W CA -0.309 57.029 57.345 -0.012 0.000 1.195 75 W CB 2.245 31.685 29.460 -0.032 0.000 1.403 75 W HN 0.607 nan 8.180 nan 0.000 0.589 76 S N 0.926 116.581 115.700 -0.075 0.000 2.552 76 S HA 0.318 4.788 4.470 -0.000 0.000 0.272 76 S C -1.158 173.379 174.600 -0.106 0.000 1.150 76 S CA -0.735 57.426 58.200 -0.066 0.000 0.849 76 S CB 1.596 64.650 63.200 -0.243 0.000 1.113 76 S HN 0.340 nan 8.310 nan 0.000 0.458 77 S N 0.042 115.737 115.700 -0.008 0.000 2.610 77 S HA 0.421 4.891 4.470 -0.000 0.000 0.273 77 S C 1.012 175.620 174.600 0.013 0.000 1.274 77 S CA -0.274 57.956 58.200 0.049 0.000 1.023 77 S CB 0.169 63.443 63.200 0.123 0.000 0.962 77 S HN 1.464 nan 8.310 nan 0.000 0.523 78 C N 3.397 122.687 119.300 -0.017 0.000 2.589 78 C HA 0.564 5.024 4.460 -0.000 0.000 0.307 78 C C 0.264 175.363 174.990 0.182 0.000 1.328 78 C CA -1.007 58.077 59.018 0.110 0.000 1.742 78 C CB -2.175 25.506 27.740 -0.097 0.000 2.037 78 C HN 0.710 nan 8.230 nan 0.000 0.592 79 N N 0.855 119.691 118.700 0.227 0.000 2.431 79 N HA 0.260 5.000 4.740 -0.000 0.000 0.275 79 N C 0.427 175.936 175.510 -0.001 0.000 1.091 79 N CA -0.333 52.756 53.050 0.065 0.000 0.922 79 N CB 1.628 40.247 38.487 0.221 0.000 1.666 79 N HN 0.405 nan 8.380 nan 0.000 0.484 80 I N -0.749 119.647 120.570 -0.289 0.000 3.001 80 I HA 0.082 4.252 4.170 -0.000 0.000 0.268 80 I C -0.115 175.782 176.117 -0.366 0.000 1.267 80 I CA 1.003 62.058 61.300 -0.408 0.000 1.472 80 I CB -0.194 37.392 38.000 -0.690 0.000 1.089 80 I HN 0.206 nan 8.210 nan 0.000 0.468 81 F N 1.103 121.076 119.950 0.038 0.000 2.746 81 F HA 0.202 4.729 4.527 -0.000 0.000 0.313 81 F C 2.592 178.428 175.800 0.059 0.000 1.095 81 F CA 0.122 58.151 58.000 0.047 0.000 1.224 81 F CB -0.452 38.566 39.000 0.030 0.000 1.060 81 F HN 0.109 nan 8.300 nan 0.000 0.584 82 S N -1.004 114.827 115.700 0.220 0.000 2.481 82 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 82 S C 0.994 175.705 174.600 0.186 0.000 0.996 82 S CA 0.380 58.684 58.200 0.174 0.000 0.942 82 S CB -1.115 62.225 63.200 0.234 0.000 0.768 82 S HN 0.145 nan 8.310 nan 0.000 0.520 83 T N 2.896 117.566 114.554 0.194 0.000 2.932 83 T HA 0.127 4.476 4.350 -0.000 0.000 0.312 83 T C -0.202 174.602 174.700 0.172 0.000 1.071 83 T CA 0.234 62.447 62.100 0.187 0.000 1.128 83 T CB 0.507 69.484 68.868 0.182 0.000 0.984 83 T HN 0.425 nan 8.240 nan 0.000 0.549 84 Q N 1.729 121.629 119.800 0.167 0.000 2.508 84 Q HA 0.149 4.489 4.340 -0.000 0.000 0.247 84 Q C 0.290 176.415 176.000 0.208 0.000 1.047 84 Q CA -0.564 55.344 55.803 0.175 0.000 0.783 84 Q CB 0.972 29.836 28.738 0.210 0.000 1.172 84 Q HN 0.577 nan 8.270 nan 0.000 0.515 85 D N 1.207 121.709 120.400 0.170 0.000 2.220 85 D HA -0.235 4.405 4.640 -0.000 0.000 0.198 85 D C 1.613 177.998 176.300 0.140 0.000 1.001 85 D CA 1.629 55.728 54.000 0.164 0.000 0.875 85 D CB 0.289 41.183 40.800 0.156 0.000 0.921 85 D HN 0.662 nan 8.370 nan 0.000 0.454 86 H N -0.263 118.684 119.070 -0.204 0.000 2.436 86 H HA 0.244 4.800 4.556 -0.000 0.000 0.294 86 H C 1.849 177.033 175.328 -0.240 0.000 1.048 86 H CA 1.129 56.989 56.048 -0.315 0.000 1.353 86 H CB -0.763 28.483 29.762 -0.860 0.000 1.414 86 H HN 0.068 nan 8.280 nan 0.000 0.536 87 A N 1.280 123.891 122.820 -0.348 0.000 1.970 87 A HA 0.276 4.596 4.320 -0.000 0.000 0.216 87 A C 2.619 180.112 177.584 -0.151 0.000 1.170 87 A CA 1.277 53.105 52.037 -0.348 0.000 0.645 87 A CB -0.771 18.044 19.000 -0.308 0.000 0.816 87 A HN 0.581 nan 8.150 nan 0.000 0.447 88 A N -0.279 122.518 122.820 -0.039 0.000 1.970 88 A HA 0.345 4.665 4.320 -0.000 0.000 0.216 88 A C 2.282 179.854 177.584 -0.020 0.000 1.170 88 A CA 1.433 53.475 52.037 0.008 0.000 0.645 88 A CB -0.651 18.419 19.000 0.117 0.000 0.816 88 A HN 0.940 nan 8.150 nan 0.000 0.447 89 A N -0.647 122.165 122.820 -0.013 0.000 2.167 89 A HA 0.423 4.743 4.320 -0.000 0.000 0.214 89 A C 2.142 179.665 177.584 -0.101 0.000 1.151 89 A CA 1.339 53.353 52.037 -0.037 0.000 0.735 89 A CB -0.480 18.535 19.000 0.025 0.000 0.802 89 A HN 0.794 nan 8.150 nan 0.000 0.467 90 A N -0.175 122.574 122.820 -0.119 0.000 1.943 90 A HA 0.182 4.502 4.320 -0.000 0.000 0.213 90 A C 1.716 179.209 177.584 -0.153 0.000 1.181 90 A CA 1.025 52.982 52.037 -0.133 0.000 0.653 90 A CB -0.266 18.640 19.000 -0.157 0.000 0.833 90 A HN 0.332 nan 8.150 nan 0.000 0.451 91 I N 0.413 120.884 120.570 -0.163 0.000 2.439 91 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 91 I C 2.727 178.719 176.117 -0.207 0.000 1.139 91 I CA 0.771 61.966 61.300 -0.175 0.000 1.438 91 I CB -1.470 36.423 38.000 -0.177 0.000 1.085 91 I HN 0.313 nan 8.210 nan 0.000 0.427 92 A N 0.359 123.020 122.820 -0.267 0.000 1.872 92 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 92 A C 2.418 179.712 177.584 -0.484 0.000 1.187 92 A CA 1.311 53.052 52.037 -0.495 0.000 0.614 92 A CB -0.486 18.052 19.000 -0.769 0.000 0.826 92 A HN 0.248 nan 8.150 nan 0.000 0.442 93 K N -0.098 120.093 120.400 -0.347 0.000 2.063 93 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 93 K C 2.040 178.538 176.600 -0.170 0.000 1.048 93 K CA 1.232 57.378 56.287 -0.235 0.000 0.928 93 K CB -0.363 32.049 32.500 -0.147 0.000 0.713 93 K HN 0.382 nan 8.250 nan 0.000 0.442 94 A N 0.072 122.799 122.820 -0.155 0.000 2.186 94 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 94 A C 1.408 178.927 177.584 -0.107 0.000 1.159 94 A CA 1.809 53.776 52.037 -0.116 0.000 0.680 94 A CB -0.564 18.366 19.000 -0.116 0.000 0.787 94 A HN 0.586 nan 8.150 nan 0.000 0.467 95 G N -2.155 106.561 108.800 -0.140 0.000 2.159 95 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.227 95 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.227 95 G C 0.050 174.896 174.900 -0.090 0.000 0.986 95 G CA 0.069 45.107 45.100 -0.104 0.000 0.651 95 G HN 0.453 nan 8.290 nan 0.000 0.523 96 I N 2.202 122.701 120.570 -0.118 0.000 2.365 96 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 96 I C -2.034 174.022 176.117 -0.102 0.000 1.004 96 I CA -2.546 58.703 61.300 -0.085 0.000 1.311 96 I CB 1.619 39.565 38.000 -0.090 0.000 1.401 96 I HN -0.169 nan 8.210 nan 0.000 0.491 97 P HA 0.110 nan 4.420 nan 0.000 0.274 97 P C -1.018 176.173 177.300 -0.182 0.000 1.291 97 P CA -0.014 63.011 63.100 -0.125 0.000 0.815 97 P CB 0.316 32.016 31.700 -0.000 0.000 0.897 98 V N 4.868 124.605 119.914 -0.296 0.000 2.448 98 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 98 V C -0.323 175.607 176.094 -0.273 0.000 1.025 98 V CA -0.416 61.807 62.300 -0.129 0.000 0.859 98 V CB 1.138 32.960 31.823 -0.001 0.000 0.988 98 V HN 0.281 nan 8.190 nan 0.000 0.431 99 F N 3.443 123.529 119.950 0.228 0.000 2.453 99 F HA 0.826 5.353 4.527 -0.000 0.000 0.358 99 F C 0.405 176.394 175.800 0.314 0.000 1.129 99 F CA -0.323 57.880 58.000 0.339 0.000 1.200 99 F CB 1.376 40.439 39.000 0.104 0.000 1.431 99 F HN 0.642 nan 8.300 nan 0.000 0.503 100 A N 2.535 125.689 122.820 0.556 0.000 2.577 100 A HA 0.789 5.109 4.320 -0.000 0.000 0.297 100 A C -1.919 176.000 177.584 0.557 0.000 1.060 100 A CA -0.825 51.398 52.037 0.310 0.000 0.697 100 A CB 0.888 20.013 19.000 0.208 0.000 1.281 100 A HN 0.744 nan 8.150 nan 0.000 0.402 101 W N 0.668 122.084 121.300 0.193 0.000 3.025 101 W HA 0.746 5.406 4.660 -0.000 0.000 0.343 101 W C -0.764 175.859 176.519 0.174 0.000 1.246 101 W CA -0.890 56.554 57.345 0.166 0.000 1.178 101 W CB 1.125 30.674 29.460 0.147 0.000 1.463 101 W HN 0.720 nan 8.180 nan 0.000 0.578 102 K N 1.481 122.103 120.400 0.369 0.000 2.276 102 K HA 0.501 4.821 4.320 -0.000 0.000 0.285 102 K C 0.592 177.405 176.600 0.356 0.000 1.062 102 K CA 0.458 56.917 56.287 0.287 0.000 0.918 102 K CB 0.436 33.090 32.500 0.257 0.000 1.055 102 K HN 1.339 nan 8.250 nan 0.000 0.477 103 G N 3.305 112.307 108.800 0.336 0.000 2.270 103 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.224 103 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.224 103 G C -0.779 174.277 174.900 0.261 0.000 1.079 103 G CA -0.243 45.101 45.100 0.407 0.000 0.807 103 G HN 0.660 nan 8.290 nan 0.000 0.492 104 E N 0.725 120.916 120.200 -0.015 0.000 2.349 104 E HA 0.549 4.899 4.350 -0.000 0.000 0.265 104 E C 1.067 177.683 176.600 0.027 0.000 1.064 104 E CA -0.100 56.287 56.400 -0.021 0.000 0.886 104 E CB 0.846 30.282 29.700 -0.441 0.000 1.036 104 E HN 0.452 nan 8.360 nan 0.000 0.413 105 T N -0.977 113.645 114.554 0.113 0.000 2.899 105 T HA 0.045 4.395 4.350 -0.000 0.000 0.295 105 T C 0.313 175.043 174.700 0.050 0.000 1.033 105 T CA -0.573 61.573 62.100 0.077 0.000 1.084 105 T CB 0.773 69.700 68.868 0.097 0.000 0.979 105 T HN 0.336 nan 8.240 nan 0.000 0.532 106 D N 1.059 121.470 120.400 0.018 0.000 2.190 106 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 106 D C 1.820 178.187 176.300 0.111 0.000 0.992 106 D CA 1.446 55.458 54.000 0.021 0.000 0.854 106 D CB -0.072 40.720 40.800 -0.014 0.000 0.936 106 D HN 0.755 nan 8.370 nan 0.000 0.462 107 E N 0.650 120.909 120.200 0.097 0.000 2.107 107 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 107 E C 1.839 178.531 176.600 0.154 0.000 0.982 107 E CA 0.852 57.319 56.400 0.112 0.000 0.809 107 E CB -0.219 29.529 29.700 0.079 0.000 0.756 107 E HN 0.465 nan 8.360 nan 0.000 0.459 108 E N -0.064 120.229 120.200 0.155 0.000 2.152 108 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 108 E C 1.773 178.486 176.600 0.187 0.000 0.983 108 E CA 0.797 57.320 56.400 0.205 0.000 0.818 108 E CB -0.364 29.491 29.700 0.259 0.000 0.758 108 E HN 0.328 nan 8.360 nan 0.000 0.467 109 Y N 1.755 122.043 120.300 -0.019 0.000 2.241 109 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 109 Y C 2.073 177.970 175.900 -0.005 0.000 1.166 109 Y CA 1.113 59.168 58.100 -0.076 0.000 1.203 109 Y CB 0.008 38.407 38.460 -0.102 0.000 0.977 109 Y HN 0.046 nan 8.280 nan 0.000 0.529 110 L N -0.667 120.601 121.223 0.075 0.000 2.068 110 L HA -0.135 4.205 4.340 -0.000 0.000 0.204 110 L C 2.175 179.040 176.870 -0.008 0.000 1.076 110 L CA 1.984 56.822 54.840 -0.003 0.000 0.753 110 L CB -1.668 40.455 42.059 0.108 0.000 0.910 110 L HN 0.624 nan 8.230 nan 0.000 0.439 111 W N 0.137 121.385 121.300 -0.087 0.000 2.338 111 W HA -0.276 4.384 4.660 -0.000 0.000 0.304 111 W C 2.638 179.054 176.519 -0.172 0.000 1.212 111 W CA 2.106 59.399 57.345 -0.086 0.000 1.264 111 W CB -0.481 28.980 29.460 0.000 0.000 1.142 111 W HN 0.194 nan 8.180 nan 0.000 0.512 112 C N 0.535 119.867 119.300 0.052 0.000 2.413 112 C HA -0.212 4.248 4.460 -0.000 0.000 0.276 112 C C 2.704 177.381 174.990 -0.521 0.000 1.236 112 C CA 1.466 60.324 59.018 -0.266 0.000 1.735 112 C CB -1.451 26.272 27.740 -0.028 0.000 2.031 112 C HN 0.417 nan 8.230 nan 0.000 0.474 113 I N 0.727 121.022 120.570 -0.459 0.000 2.315 113 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 113 I C 2.502 178.329 176.117 -0.483 0.000 1.117 113 I CA 1.391 62.419 61.300 -0.454 0.000 1.404 113 I CB -0.620 37.136 38.000 -0.407 0.000 1.071 113 I HN 0.435 nan 8.210 nan 0.000 0.419 114 E N 0.596 120.508 120.200 -0.480 0.000 2.153 114 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 114 E C 2.110 178.327 176.600 -0.637 0.000 0.988 114 E CA 0.908 57.019 56.400 -0.481 0.000 0.811 114 E CB -0.210 29.283 29.700 -0.345 0.000 0.746 114 E HN 0.541 nan 8.360 nan 0.000 0.466 115 Q N 0.044 119.267 119.800 -0.960 0.000 2.084 115 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 115 Q C 2.227 177.717 176.000 -0.850 0.000 0.978 115 Q CA 1.769 56.853 55.803 -1.199 0.000 0.844 115 Q CB -0.958 26.312 28.738 -2.447 0.000 0.898 115 Q HN 0.419 nan 8.270 nan 0.000 0.426 116 T N -2.161 111.974 114.554 -0.699 0.000 3.361 116 T HA 0.139 4.489 4.350 -0.000 0.000 0.251 116 T C 1.469 175.859 174.700 -0.516 0.000 1.131 116 T CA 0.074 61.866 62.100 -0.513 0.000 1.001 116 T CB -0.292 68.364 68.868 -0.354 0.000 1.003 116 T HN 0.120 nan 8.240 nan 0.000 0.558 117 L N -0.319 120.581 121.223 -0.539 0.000 2.416 117 L HA 0.292 4.632 4.340 -0.000 0.000 0.216 117 L C 0.612 177.111 176.870 -0.618 0.000 1.098 117 L CA 0.277 54.774 54.840 -0.572 0.000 0.840 117 L CB -0.009 41.592 42.059 -0.764 0.000 0.981 117 L HN 0.403 nan 8.230 nan 0.000 0.462 118 H N -0.688 118.268 119.070 -0.190 0.000 2.658 118 H HA 0.363 4.919 4.556 -0.000 0.000 0.337 118 H C -0.846 174.444 175.328 -0.062 0.000 1.009 118 H CA -0.697 55.342 56.048 -0.014 0.000 1.231 118 H CB 1.398 31.126 29.762 -0.057 0.000 1.508 118 H HN -0.201 nan 8.280 nan 0.000 0.517 119 F N 1.286 121.266 119.950 0.050 0.000 2.403 119 F HA 0.212 4.739 4.527 -0.000 0.000 0.326 119 F C 1.719 177.543 175.800 0.041 0.000 1.099 119 F CA -1.090 56.929 58.000 0.031 0.000 1.036 119 F CB 0.494 39.495 39.000 0.001 0.000 1.336 119 F HN 0.258 nan 8.300 nan 0.000 0.497 120 K N 0.447 120.994 120.400 0.244 0.000 1.991 120 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 120 K C 1.039 177.712 176.600 0.121 0.000 1.049 120 K CA 1.886 58.257 56.287 0.140 0.000 0.932 120 K CB -0.953 31.615 32.500 0.113 0.000 0.717 120 K HN 0.572 nan 8.250 nan 0.000 0.441 121 D N -0.153 120.320 120.400 0.122 0.000 2.378 121 D HA 0.120 4.760 4.640 -0.000 0.000 0.227 121 D C 0.926 177.269 176.300 0.071 0.000 1.012 121 D CA 0.864 54.907 54.000 0.072 0.000 0.905 121 D CB -0.223 40.600 40.800 0.039 0.000 0.895 121 D HN 0.300 nan 8.370 nan 0.000 0.532 122 G N 0.341 109.216 108.800 0.124 0.000 2.343 122 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.562 122 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.562 122 G C -3.008 172.024 174.900 0.221 0.000 1.269 122 G CA -0.719 44.460 45.100 0.132 0.000 1.011 122 G HN 0.036 nan 8.290 nan 0.000 0.498 123 P HA 0.392 nan 4.420 nan 0.000 0.272 123 P C 0.959 178.284 177.300 0.042 0.000 1.254 123 P CA -0.295 62.947 63.100 0.238 0.000 0.795 123 P CB 0.235 32.045 31.700 0.184 0.000 1.022 124 L N -0.737 120.524 121.223 0.064 0.000 2.479 124 L HA 0.194 4.534 4.340 -0.000 0.000 0.270 124 L C 0.787 177.539 176.870 -0.196 0.000 1.236 124 L CA -0.017 54.715 54.840 -0.180 0.000 0.823 124 L CB -0.406 41.699 42.059 0.076 0.000 1.098 124 L HN 0.395 nan 8.230 nan 0.000 0.500 125 N N -0.113 118.430 118.700 -0.261 0.000 2.082 125 N HA 0.285 5.025 4.740 -0.000 0.000 0.228 125 N C -0.549 174.922 175.510 -0.064 0.000 1.341 125 N CA -0.213 52.779 53.050 -0.096 0.000 0.873 125 N CB 0.664 39.139 38.487 -0.020 0.000 1.137 125 N HN 0.534 nan 8.380 nan 0.000 0.505 126 M N 0.872 120.377 119.600 -0.159 0.000 2.470 126 M HA 0.462 4.942 4.480 -0.000 0.000 0.285 126 M C -1.620 174.616 176.300 -0.105 0.000 1.213 126 M CA -0.357 54.869 55.300 -0.124 0.000 0.901 126 M CB 2.714 35.175 32.600 -0.231 0.000 1.718 126 M HN -0.045 nan 8.290 nan 0.000 0.469 127 I N 2.887 123.405 120.570 -0.087 0.000 2.466 127 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 127 I C -1.176 174.865 176.117 -0.126 0.000 1.026 127 I CA -0.656 60.579 61.300 -0.109 0.000 1.078 127 I CB 2.397 40.346 38.000 -0.086 0.000 1.249 127 I HN 0.525 nan 8.210 nan 0.000 0.429 128 L N 6.642 127.756 121.223 -0.181 0.000 2.318 128 L HA 0.504 4.844 4.340 -0.000 0.000 0.277 128 L C -1.199 175.520 176.870 -0.253 0.000 1.008 128 L CA -0.186 54.549 54.840 -0.174 0.000 0.846 128 L CB 0.774 42.757 42.059 -0.126 0.000 1.220 128 L HN 0.490 nan 8.230 nan 0.000 0.423 129 D N 2.308 122.602 120.400 -0.176 0.000 2.350 129 D HA 0.414 5.054 4.640 -0.000 0.000 0.238 129 D C -1.514 174.707 176.300 -0.132 0.000 0.989 129 D CA -0.116 53.776 54.000 -0.180 0.000 0.921 129 D CB 2.284 42.994 40.800 -0.151 0.000 1.297 129 D HN 0.371 nan 8.370 nan 0.000 0.490 130 D N 0.258 120.574 120.400 -0.140 0.000 2.375 130 D HA 0.475 5.115 4.640 -0.000 0.000 0.241 130 D C 0.601 176.773 176.300 -0.214 0.000 1.361 130 D CA 0.048 53.971 54.000 -0.129 0.000 0.995 130 D CB 0.454 41.214 40.800 -0.067 0.000 1.312 130 D HN 0.525 nan 8.370 nan 0.000 0.576 131 G N 2.157 110.707 108.800 -0.417 0.000 2.339 131 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.209 131 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.209 131 G C 1.068 175.904 174.900 -0.107 0.000 1.015 131 G CA 0.553 45.226 45.100 -0.712 0.000 0.635 131 G HN 1.625 nan 8.290 nan 0.000 0.499 132 G N -0.115 108.662 108.800 -0.037 0.000 2.179 132 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 132 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 132 G C 0.675 175.606 174.900 0.052 0.000 0.990 132 G CA 1.005 46.112 45.100 0.011 0.000 0.646 132 G HN 0.668 nan 8.290 nan 0.000 0.517 133 D N 0.150 120.623 120.400 0.122 0.000 2.117 133 D HA 0.017 4.657 4.640 -0.000 0.000 0.198 133 D C 2.504 178.815 176.300 0.018 0.000 0.982 133 D CA 0.953 55.022 54.000 0.115 0.000 0.828 133 D CB -0.116 40.824 40.800 0.233 0.000 0.967 133 D HN 0.415 nan 8.370 nan 0.000 0.464 134 L N 0.642 121.839 121.223 -0.044 0.000 2.005 134 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 134 L C 2.388 179.227 176.870 -0.052 0.000 1.072 134 L CA 1.801 56.586 54.840 -0.092 0.000 0.744 134 L CB -0.580 41.379 42.059 -0.167 0.000 0.895 134 L HN 0.161 nan 8.230 nan 0.000 0.433 135 T N -2.545 111.972 114.554 -0.063 0.000 3.051 135 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 135 T C 1.547 176.214 174.700 -0.056 0.000 1.127 135 T CA 1.481 63.549 62.100 -0.054 0.000 1.107 135 T CB -0.366 68.420 68.868 -0.137 0.000 0.898 135 T HN 0.422 nan 8.240 nan 0.000 0.517 136 N N -0.024 118.654 118.700 -0.037 0.000 2.439 136 N HA 0.014 4.754 4.740 -0.000 0.000 0.176 136 N C 1.925 177.468 175.510 0.055 0.000 1.029 136 N CA 0.721 53.763 53.050 -0.012 0.000 0.886 136 N CB -0.082 38.390 38.487 -0.026 0.000 1.057 136 N HN 0.397 nan 8.380 nan 0.000 0.437 137 L N 1.636 122.890 121.223 0.053 0.000 2.079 137 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 137 L C 1.790 178.767 176.870 0.179 0.000 1.081 137 L CA 1.540 56.433 54.840 0.089 0.000 0.752 137 L CB -0.525 41.573 42.059 0.064 0.000 0.896 137 L HN 0.140 nan 8.230 nan 0.000 0.433 138 I N -1.455 119.219 120.570 0.174 0.000 2.400 138 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 138 I C 2.261 178.467 176.117 0.148 0.000 1.109 138 I CA 0.819 62.237 61.300 0.198 0.000 1.425 138 I CB -0.384 37.683 38.000 0.111 0.000 1.094 138 I HN 0.259 nan 8.210 nan 0.000 0.425 139 H N -0.051 119.028 119.070 0.016 0.000 2.421 139 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 139 H C 2.338 177.659 175.328 -0.011 0.000 1.087 139 H CA 2.076 58.124 56.048 -0.000 0.000 1.330 139 H CB -0.058 29.698 29.762 -0.010 0.000 1.388 139 H HN 0.399 nan 8.280 nan 0.000 0.526 140 T N -3.324 111.290 114.554 0.101 0.000 2.990 140 T HA 0.124 4.474 4.350 -0.000 0.000 0.249 140 T C 1.560 176.227 174.700 -0.055 0.000 1.039 140 T CA 0.142 62.255 62.100 0.021 0.000 1.036 140 T CB 0.480 69.358 68.868 0.017 0.000 0.994 140 T HN 0.014 nan 8.240 nan 0.000 0.489 141 K N 0.548 120.882 120.400 -0.110 0.000 2.329 141 K HA 0.254 4.574 4.320 -0.000 0.000 0.198 141 K C 0.448 176.703 176.600 -0.574 0.000 1.085 141 K CA 0.515 56.581 56.287 -0.369 0.000 0.961 141 K CB 0.385 32.587 32.500 -0.496 0.000 0.971 141 K HN 0.501 nan 8.250 nan 0.000 0.502 142 H N -0.077 118.987 119.070 -0.010 0.000 2.348 142 H HA 0.235 4.791 4.556 -0.000 0.000 0.232 142 H C -2.324 172.987 175.328 -0.029 0.000 1.419 142 H CA -1.825 54.215 56.048 -0.013 0.000 1.416 142 H CB 1.105 30.857 29.762 -0.017 0.000 1.510 142 H HN -0.012 nan 8.280 nan 0.000 0.507 143 P HA -0.097 nan 4.420 nan 0.000 0.229 143 P C 1.137 178.424 177.300 -0.021 0.000 1.160 143 P CA 0.825 63.907 63.100 -0.030 0.000 0.777 143 P CB 0.424 32.096 31.700 -0.046 0.000 0.814 144 Q N -0.654 119.157 119.800 0.018 0.000 2.437 144 Q HA -0.008 4.332 4.340 -0.000 0.000 0.210 144 Q C 1.711 177.724 176.000 0.023 0.000 0.972 144 Q CA 0.967 56.783 55.803 0.021 0.000 0.903 144 Q CB -0.978 27.785 28.738 0.041 0.000 0.967 144 Q HN 0.303 nan 8.270 nan 0.000 0.486 145 L N -0.884 120.355 121.223 0.026 0.000 2.477 145 L HA 0.048 4.388 4.340 -0.000 0.000 0.220 145 L C 1.137 177.997 176.870 -0.017 0.000 1.106 145 L CA -0.210 54.638 54.840 0.013 0.000 0.851 145 L CB -0.153 41.908 42.059 0.005 0.000 0.994 145 L HN 0.208 nan 8.230 nan 0.000 0.462 146 L N 0.599 121.792 121.223 -0.051 0.000 2.129 146 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 146 L C 2.919 179.761 176.870 -0.047 0.000 1.087 146 L CA 2.249 57.035 54.840 -0.090 0.000 0.757 146 L CB -1.390 40.557 42.059 -0.187 0.000 0.896 146 L HN 0.424 nan 8.230 nan 0.000 0.434 147 S N -1.151 114.532 115.700 -0.030 0.000 2.382 147 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 147 S C 1.914 176.515 174.600 0.003 0.000 1.027 147 S CA 0.951 59.143 58.200 -0.012 0.000 0.991 147 S CB -0.893 62.302 63.200 -0.007 0.000 0.823 147 S HN 0.395 nan 8.310 nan 0.000 0.469 148 G N 0.549 109.354 108.800 0.007 0.000 2.985 148 G HA2 0.369 4.329 3.960 -0.000 0.000 0.209 148 G HA3 0.369 4.329 3.960 -0.000 0.000 0.209 148 G C 0.347 175.264 174.900 0.029 0.000 1.165 148 G CA -0.340 44.772 45.100 0.020 0.000 0.776 148 G HN 0.530 nan 8.290 nan 0.000 0.541 149 I N 0.222 120.804 120.570 0.021 0.000 2.336 149 I HA 0.291 4.460 4.170 -0.000 0.000 0.292 149 I C 1.355 177.509 176.117 0.063 0.000 0.991 149 I CA -0.618 60.701 61.300 0.032 0.000 1.227 149 I CB 2.042 40.049 38.000 0.011 0.000 1.366 149 I HN -0.008 nan 8.210 nan 0.000 0.466 150 R N 4.144 124.713 120.500 0.116 0.000 2.173 150 R HA 0.210 4.550 4.340 -0.000 0.000 0.208 150 R C 0.569 176.927 176.300 0.097 0.000 1.035 150 R CA 0.500 56.678 56.100 0.130 0.000 1.004 150 R CB 0.434 30.881 30.300 0.246 0.000 0.917 150 R HN 0.890 nan 8.270 nan 0.000 0.462 151 G N -0.400 108.444 108.800 0.073 0.000 2.559 151 G HA2 0.459 4.419 3.960 -0.000 0.000 0.291 151 G HA3 0.459 4.419 3.960 -0.000 0.000 0.291 151 G C -1.679 173.217 174.900 -0.007 0.000 1.424 151 G CA -0.770 44.348 45.100 0.029 0.000 0.786 151 G HN 0.040 nan 8.290 nan 0.000 0.485 152 I N 0.083 120.632 120.570 -0.035 0.000 2.647 152 I HA 0.539 4.709 4.170 -0.000 0.000 0.295 152 I C -0.432 175.634 176.117 -0.086 0.000 1.078 152 I CA -0.811 60.453 61.300 -0.061 0.000 1.048 152 I CB 2.585 40.548 38.000 -0.061 0.000 1.239 152 I HN 0.363 nan 8.210 nan 0.000 0.421 153 S N 3.399 119.046 115.700 -0.090 0.000 2.640 153 S HA 0.361 4.831 4.470 -0.000 0.000 0.320 153 S C -0.837 173.715 174.600 -0.080 0.000 1.097 153 S CA -0.370 57.781 58.200 -0.081 0.000 1.092 153 S CB 1.009 64.170 63.200 -0.065 0.000 0.988 153 S HN 0.500 nan 8.310 nan 0.000 0.470 154 E N 2.275 122.427 120.200 -0.080 0.000 2.133 154 E HA 0.349 4.699 4.350 -0.000 0.000 0.274 154 E C 0.625 177.204 176.600 -0.035 0.000 0.930 154 E CA -0.465 55.886 56.400 -0.083 0.000 0.770 154 E CB 1.336 30.961 29.700 -0.124 0.000 1.104 154 E HN 0.553 nan 8.360 nan 0.000 0.403 155 E N 2.701 122.889 120.200 -0.020 0.000 2.033 155 E HA -0.001 4.349 4.350 -0.000 0.000 0.189 155 E C 0.177 176.800 176.600 0.039 0.000 0.979 155 E CA 0.996 57.423 56.400 0.046 0.000 0.802 155 E CB 0.094 29.846 29.700 0.088 0.000 0.763 155 E HN 0.419 nan 8.360 nan 0.000 0.449 156 T N -1.266 113.272 114.554 -0.026 0.000 2.940 156 T HA 0.266 4.615 4.350 -0.000 0.000 0.288 156 T C 0.815 175.493 174.700 -0.037 0.000 1.033 156 T CA 0.051 62.135 62.100 -0.026 0.000 1.033 156 T CB 1.301 70.130 68.868 -0.065 0.000 1.079 156 T HN 0.199 nan 8.240 nan 0.000 0.496 157 T N 2.113 116.676 114.554 0.014 0.000 2.592 157 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 157 T C 1.999 176.727 174.700 0.046 0.000 1.060 157 T CA 2.370 64.500 62.100 0.051 0.000 1.167 157 T CB -0.937 67.969 68.868 0.063 0.000 0.863 157 T HN 0.725 nan 8.240 nan 0.000 0.431 158 T N 1.006 115.555 114.554 -0.009 0.000 2.699 158 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 158 T C 2.206 176.923 174.700 0.028 0.000 1.036 158 T CA 1.516 63.624 62.100 0.012 0.000 1.147 158 T CB -0.941 67.912 68.868 -0.026 0.000 0.862 158 T HN 0.595 nan 8.240 nan 0.000 0.446 159 G N 0.397 109.135 108.800 -0.103 0.000 2.402 159 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 159 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 159 G C 1.676 176.533 174.900 -0.072 0.000 1.162 159 G CA 0.742 45.785 45.100 -0.094 0.000 0.777 159 G HN 0.450 nan 8.290 nan 0.000 0.539 160 V N 0.665 120.538 119.914 -0.068 0.000 2.626 160 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 160 V C 2.438 178.479 176.094 -0.088 0.000 1.067 160 V CA 1.796 64.003 62.300 -0.155 0.000 1.081 160 V CB -0.482 31.285 31.823 -0.094 0.000 0.686 160 V HN 0.597 nan 8.190 nan 0.000 0.468 161 H N 0.739 119.818 119.070 0.014 0.000 2.423 161 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 161 H C 1.991 177.358 175.328 0.065 0.000 1.075 161 H CA 1.695 57.813 56.048 0.117 0.000 1.342 161 H CB 0.151 29.974 29.762 0.101 0.000 1.395 161 H HN 0.400 nan 8.280 nan 0.000 0.530 162 N N 0.697 119.454 118.700 0.095 0.000 2.300 162 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 162 N C 2.352 177.801 175.510 -0.102 0.000 1.016 162 N CA 0.325 53.387 53.050 0.020 0.000 0.876 162 N CB -0.185 38.335 38.487 0.056 0.000 0.979 162 N HN 0.355 nan 8.380 nan 0.000 0.432 163 L N -0.334 120.781 121.223 -0.180 0.000 2.005 163 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 163 L C 1.799 178.536 176.870 -0.220 0.000 1.072 163 L CA 1.222 55.905 54.840 -0.262 0.000 0.744 163 L CB -0.545 41.272 42.059 -0.403 0.000 0.895 163 L HN 0.118 nan 8.230 nan 0.000 0.433 164 Y N 0.217 120.422 120.300 -0.159 0.000 2.315 164 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 164 Y C 2.572 178.370 175.900 -0.169 0.000 1.154 164 Y CA 1.240 59.240 58.100 -0.168 0.000 1.229 164 Y CB -0.529 37.824 38.460 -0.179 0.000 0.980 164 Y HN 0.137 nan 8.280 nan 0.000 0.540 165 K N -0.402 119.964 120.400 -0.057 0.000 2.021 165 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 165 K C 2.105 178.679 176.600 -0.044 0.000 1.047 165 K CA 0.949 57.189 56.287 -0.078 0.000 0.943 165 K CB -0.189 32.246 32.500 -0.107 0.000 0.725 165 K HN 0.120 nan 8.250 nan 0.000 0.439 166 M N 0.030 119.595 119.600 -0.059 0.000 2.089 166 M HA -0.256 4.224 4.480 -0.000 0.000 0.257 166 M C 2.308 178.595 176.300 -0.022 0.000 1.071 166 M CA 1.747 57.019 55.300 -0.047 0.000 1.096 166 M CB -0.248 32.292 32.600 -0.100 0.000 1.330 166 M HN 0.235 nan 8.290 nan 0.000 0.403 167 M N 0.364 119.947 119.600 -0.028 0.000 2.117 167 M HA -0.109 4.371 4.480 -0.000 0.000 0.262 167 M C 2.163 178.464 176.300 0.001 0.000 1.065 167 M CA 2.139 57.434 55.300 -0.009 0.000 1.114 167 M CB -0.615 31.979 32.600 -0.010 0.000 1.361 167 M HN 0.242 nan 8.290 nan 0.000 0.408 168 A N 0.343 123.162 122.820 -0.000 0.000 1.908 168 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 168 A C 1.617 179.200 177.584 -0.001 0.000 1.181 168 A CA 2.032 54.068 52.037 -0.003 0.000 0.627 168 A CB -0.967 18.025 19.000 -0.013 0.000 0.818 168 A HN 0.740 nan 8.150 nan 0.000 0.445 169 N N -0.478 118.221 118.700 -0.001 0.000 2.276 169 N HA 0.210 4.950 4.740 -0.000 0.000 0.212 169 N C 0.828 176.344 175.510 0.010 0.000 1.127 169 N CA 0.722 53.774 53.050 0.004 0.000 0.834 169 N CB 0.289 38.778 38.487 0.004 0.000 1.014 169 N HN 0.596 nan 8.380 nan 0.000 0.491 170 G N 1.549 110.356 108.800 0.012 0.000 2.323 170 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.292 170 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.292 170 G C 0.635 175.555 174.900 0.032 0.000 1.040 170 G CA 0.304 45.416 45.100 0.019 0.000 0.942 170 G HN 0.430 nan 8.290 nan 0.000 0.506 171 I N -1.053 119.543 120.570 0.043 0.000 3.708 171 I HA 0.269 4.439 4.170 -0.000 0.000 0.302 171 I C 1.485 177.709 176.117 0.178 0.000 1.255 171 I CA -0.125 61.226 61.300 0.086 0.000 1.362 171 I CB 0.211 38.252 38.000 0.067 0.000 1.100 171 I HN 0.237 nan 8.210 nan 0.000 0.434 172 L N 3.343 124.640 121.223 0.124 0.000 2.385 172 L HA 0.132 4.472 4.340 -0.000 0.000 0.281 172 L C 0.632 177.615 176.870 0.187 0.000 1.106 172 L CA 0.161 55.123 54.840 0.203 0.000 0.856 172 L CB 0.463 42.550 42.059 0.047 0.000 1.186 172 L HN 0.179 nan 8.230 nan 0.000 0.453 173 K N 3.766 124.306 120.400 0.232 0.000 2.358 173 K HA 0.174 4.494 4.320 -0.000 0.000 0.197 173 K C -0.065 176.556 176.600 0.035 0.000 1.025 173 K CA 0.226 56.526 56.287 0.020 0.000 1.104 173 K CB 0.448 32.855 32.500 -0.154 0.000 0.855 173 K HN 0.481 nan 8.250 nan 0.000 0.531 174 V N -0.595 119.387 119.914 0.114 0.000 3.007 174 V HA 0.622 4.741 4.120 -0.000 0.000 0.311 174 V C -3.097 173.052 176.094 0.091 0.000 1.120 174 V CA -2.668 59.686 62.300 0.090 0.000 0.980 174 V CB 2.830 34.705 31.823 0.086 0.000 1.033 174 V HN -0.180 nan 8.190 nan 0.000 0.429 175 P HA 0.630 nan 4.420 nan 0.000 0.272 175 P C -0.843 176.494 177.300 0.062 0.000 1.230 175 P CA 0.060 63.241 63.100 0.135 0.000 0.788 175 P CB 1.013 32.850 31.700 0.228 0.000 0.949 176 A N 1.836 124.681 122.820 0.041 0.000 2.587 176 A HA 0.731 5.051 4.320 -0.000 0.000 0.293 176 A C -1.323 176.243 177.584 -0.029 0.000 1.087 176 A CA -0.620 51.390 52.037 -0.046 0.000 0.692 176 A CB 1.097 20.022 19.000 -0.125 0.000 1.291 176 A HN 0.412 nan 8.150 nan 0.000 0.407 177 I N 1.981 122.503 120.570 -0.080 0.000 2.406 177 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 177 I C -0.378 175.686 176.117 -0.089 0.000 0.999 177 I CA -0.786 60.479 61.300 -0.059 0.000 1.124 177 I CB 1.890 39.833 38.000 -0.096 0.000 1.289 177 I HN 0.727 nan 8.210 nan 0.000 0.441 178 N N 6.274 124.901 118.700 -0.120 0.000 2.421 178 N HA 0.049 4.789 4.740 -0.000 0.000 0.260 178 N C 0.464 176.008 175.510 0.057 0.000 1.173 178 N CA 0.257 53.242 53.050 -0.109 0.000 0.960 178 N CB 1.087 39.434 38.487 -0.234 0.000 1.273 178 N HN 0.421 nan 8.380 nan 0.000 0.497 179 V N 3.800 123.739 119.914 0.042 0.000 2.488 179 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 179 V C 2.106 178.270 176.094 0.117 0.000 1.046 179 V CA 1.274 63.625 62.300 0.084 0.000 1.053 179 V CB -0.732 31.128 31.823 0.062 0.000 0.679 179 V HN 0.699 nan 8.190 nan 0.000 0.458 180 N N 0.798 119.559 118.700 0.102 0.000 2.036 180 N HA -0.220 4.520 4.740 -0.000 0.000 0.195 180 N C 1.334 176.939 175.510 0.159 0.000 1.037 180 N CA 1.895 55.016 53.050 0.117 0.000 0.855 180 N CB -0.197 38.346 38.487 0.094 0.000 1.033 180 N HN 0.353 nan 8.380 nan 0.000 0.423 181 D N -0.276 120.262 120.400 0.230 0.000 2.403 181 D HA -0.011 4.629 4.640 -0.000 0.000 0.227 181 D C -0.116 176.325 176.300 0.236 0.000 0.995 181 D CA 0.394 54.576 54.000 0.303 0.000 0.928 181 D CB -0.355 40.811 40.800 0.610 0.000 0.887 181 D HN 0.118 nan 8.370 nan 0.000 0.529 182 S N -0.312 115.507 115.700 0.197 0.000 2.516 182 S HA 0.036 4.506 4.470 -0.000 0.000 0.282 182 S C 1.745 176.400 174.600 0.092 0.000 1.286 182 S CA -0.577 57.702 58.200 0.132 0.000 1.066 182 S CB 1.190 64.457 63.200 0.110 0.000 0.884 182 S HN -0.094 nan 8.310 nan 0.000 0.491 183 V N 4.538 124.480 119.914 0.047 0.000 2.317 183 V HA -0.223 3.897 4.120 -0.000 0.000 0.251 183 V C 2.571 178.758 176.094 0.154 0.000 1.065 183 V CA 2.417 64.740 62.300 0.040 0.000 1.049 183 V CB -1.295 30.446 31.823 -0.138 0.000 0.651 183 V HN 1.051 nan 8.190 nan 0.000 0.450 184 T N -3.003 111.574 114.554 0.038 0.000 3.160 184 T HA -0.049 4.301 4.350 -0.000 0.000 0.257 184 T C 1.573 176.290 174.700 0.028 0.000 1.147 184 T CA 0.822 62.854 62.100 -0.113 0.000 1.064 184 T CB 0.113 68.755 68.868 -0.377 0.000 0.949 184 T HN 0.350 nan 8.240 nan 0.000 0.526 185 K N 0.770 121.243 120.400 0.122 0.000 2.312 185 K HA 0.301 4.621 4.320 -0.000 0.000 0.206 185 K C 2.372 179.055 176.600 0.139 0.000 1.121 185 K CA 0.545 56.902 56.287 0.115 0.000 0.923 185 K CB -0.197 32.362 32.500 0.099 0.000 1.162 185 K HN 0.250 nan 8.250 nan 0.000 0.478 186 S N 1.533 117.305 115.700 0.119 0.000 2.368 186 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 186 S C 1.429 176.017 174.600 -0.019 0.000 1.029 186 S CA 1.171 59.409 58.200 0.064 0.000 0.988 186 S CB 0.040 63.281 63.200 0.067 0.000 0.838 186 S HN 0.202 nan 8.310 nan 0.000 0.462 187 K N 0.250 120.639 120.400 -0.018 0.000 2.487 187 K HA 0.201 4.521 4.320 -0.000 0.000 0.192 187 K C 0.588 176.777 176.600 -0.685 0.000 1.027 187 K CA 0.494 56.589 56.287 -0.320 0.000 1.054 187 K CB -0.255 32.058 32.500 -0.313 0.000 0.824 187 K HN 0.409 nan 8.250 nan 0.000 0.510 188 F N -0.328 119.535 119.950 -0.145 0.000 2.531 188 F HA 0.108 4.635 4.527 0.000 0.000 0.273 188 F C 2.001 177.769 175.800 -0.053 0.000 0.960 188 F CA -0.055 57.937 58.000 -0.014 0.000 1.207 188 F CB -0.126 38.910 39.000 0.059 0.000 1.012 188 F HN -0.047 nan 8.300 nan 0.000 0.738 189 D N 0.653 121.124 120.400 0.118 0.000 2.106 189 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 189 D C 1.445 177.728 176.300 -0.029 0.000 0.977 189 D CA 1.455 55.475 54.000 0.033 0.000 0.844 189 D CB -0.131 40.748 40.800 0.132 0.000 1.002 189 D HN 0.060 nan 8.370 nan 0.000 0.461 190 N N 0.470 119.185 118.700 0.025 0.000 2.120 190 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 190 N C 1.592 177.048 175.510 -0.090 0.000 1.024 190 N CA 0.576 53.639 53.050 0.021 0.000 0.852 190 N CB -0.410 38.082 38.487 0.008 0.000 1.003 190 N HN 0.229 nan 8.380 nan 0.000 0.424 191 L N -0.482 120.605 121.223 -0.226 0.000 2.062 191 L HA 0.068 4.408 4.340 -0.000 0.000 0.202 191 L C 1.521 178.223 176.870 -0.281 0.000 1.079 191 L CA 1.580 56.219 54.840 -0.336 0.000 0.755 191 L CB -1.279 40.424 42.059 -0.593 0.000 0.913 191 L HN 0.063 nan 8.230 nan 0.000 0.445 192 Y N 0.332 120.538 120.300 -0.157 0.000 2.242 192 Y HA 0.071 4.621 4.550 -0.000 0.000 0.291 192 Y C 2.533 178.312 175.900 -0.202 0.000 1.137 192 Y CA 0.825 58.841 58.100 -0.140 0.000 1.181 192 Y CB -1.504 36.901 38.460 -0.092 0.000 0.989 192 Y HN 0.253 nan 8.280 nan 0.000 0.527 193 G N -0.996 107.639 108.800 -0.275 0.000 2.446 193 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 193 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 193 G C 1.752 176.391 174.900 -0.434 0.000 1.168 193 G CA 1.357 45.965 45.100 -0.820 0.000 0.771 193 G HN 0.468 nan 8.290 nan 0.000 0.551 194 C N -0.241 118.952 119.300 -0.179 0.000 2.432 194 C HA 0.117 4.577 4.460 -0.000 0.000 0.280 194 C C 2.793 177.819 174.990 0.061 0.000 1.353 194 C CA 0.654 59.729 59.018 0.096 0.000 1.766 194 C CB -0.810 26.990 27.740 0.100 0.000 1.924 194 C HN 0.561 nan 8.230 nan 0.000 0.509 195 R N 0.992 121.508 120.500 0.027 0.000 2.152 195 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 195 R C 1.884 178.224 176.300 0.067 0.000 1.117 195 R CA 1.479 57.609 56.100 0.051 0.000 0.981 195 R CB -0.057 30.282 30.300 0.066 0.000 0.870 195 R HN 0.636 nan 8.270 nan 0.000 0.451 196 E N -0.878 119.361 120.200 0.065 0.000 2.206 196 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 196 E C 1.729 178.398 176.600 0.115 0.000 0.935 196 E CA 0.907 57.357 56.400 0.084 0.000 0.875 196 E CB 0.320 30.058 29.700 0.063 0.000 0.841 196 E HN 0.343 nan 8.360 nan 0.000 0.477 197 S N 1.058 116.842 115.700 0.139 0.000 2.527 197 S HA -0.033 4.437 4.470 -0.000 0.000 0.222 197 S C 1.973 176.650 174.600 0.128 0.000 0.985 197 S CA 0.126 58.423 58.200 0.162 0.000 0.921 197 S CB -0.028 63.337 63.200 0.275 0.000 0.772 197 S HN 0.127 nan 8.310 nan 0.000 0.529 198 L N 1.793 123.088 121.223 0.121 0.000 2.007 198 L HA 0.153 4.492 4.340 -0.000 0.000 0.205 198 L C 2.193 179.115 176.870 0.087 0.000 1.073 198 L CA 1.579 56.475 54.840 0.095 0.000 0.744 198 L CB -0.614 41.498 42.059 0.089 0.000 0.898 198 L HN 0.211 nan 8.230 nan 0.000 0.435 199 I N 0.112 120.748 120.570 0.109 0.000 2.335 199 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 199 I C 2.175 178.336 176.117 0.073 0.000 1.129 199 I CA 1.527 62.888 61.300 0.102 0.000 1.402 199 I CB -1.523 36.592 38.000 0.191 0.000 1.069 199 I HN 0.420 nan 8.210 nan 0.000 0.424 200 D N 1.235 121.688 120.400 0.089 0.000 2.182 200 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 200 D C 2.225 178.555 176.300 0.050 0.000 0.986 200 D CA 1.503 55.546 54.000 0.071 0.000 0.847 200 D CB -0.098 40.752 40.800 0.084 0.000 0.942 200 D HN 0.338 nan 8.370 nan 0.000 0.467 201 G N 0.175 109.005 108.800 0.050 0.000 2.404 201 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.213 201 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.213 201 G C 1.897 176.812 174.900 0.026 0.000 1.189 201 G CA 0.421 45.542 45.100 0.036 0.000 0.796 201 G HN 0.316 nan 8.290 nan 0.000 0.532 202 I N 0.444 121.031 120.570 0.028 0.000 2.127 202 I HA -0.174 3.995 4.170 -0.000 0.000 0.241 202 I C 2.872 178.989 176.117 -0.001 0.000 1.075 202 I CA 1.131 62.441 61.300 0.017 0.000 1.334 202 I CB -0.112 37.898 38.000 0.015 0.000 1.040 202 I HN 0.009 nan 8.210 nan 0.000 0.405 203 K N 0.799 121.192 120.400 -0.012 0.000 1.991 203 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 203 K C 2.181 178.773 176.600 -0.013 0.000 1.049 203 K CA 1.602 57.871 56.287 -0.029 0.000 0.932 203 K CB -0.536 31.940 32.500 -0.040 0.000 0.717 203 K HN 0.327 nan 8.250 nan 0.000 0.441 204 R N 0.191 120.693 120.500 0.002 0.000 2.139 204 R HA -0.132 4.208 4.340 -0.000 0.000 0.243 204 R C 2.284 178.584 176.300 0.000 0.000 1.145 204 R CA 1.386 57.490 56.100 0.007 0.000 0.976 204 R CB -0.250 30.061 30.300 0.019 0.000 0.866 204 R HN 0.232 nan 8.270 nan 0.000 0.449 205 A N 0.040 122.860 122.820 -0.001 0.000 1.878 205 A HA -0.093 4.227 4.320 -0.000 0.000 0.213 205 A C 2.182 179.763 177.584 -0.006 0.000 1.192 205 A CA 1.605 53.639 52.037 -0.005 0.000 0.619 205 A CB -0.330 18.669 19.000 -0.003 0.000 0.837 205 A HN 0.440 nan 8.150 nan 0.000 0.446 206 T N -5.692 108.860 114.554 -0.004 0.000 3.034 206 T HA 0.128 4.478 4.350 -0.000 0.000 0.248 206 T C 0.423 175.113 174.700 -0.016 0.000 1.040 206 T CA 0.968 63.065 62.100 -0.006 0.000 1.107 206 T CB 0.054 68.923 68.868 0.002 0.000 0.932 206 T HN 0.308 nan 8.240 nan 0.000 0.474 207 D N 0.498 120.883 120.400 -0.025 0.000 3.041 207 D HA -0.123 4.517 4.640 -0.000 0.000 0.220 207 D C 0.063 176.335 176.300 -0.047 0.000 1.157 207 D CA 0.520 54.498 54.000 -0.036 0.000 0.876 207 D CB -1.824 38.960 40.800 -0.026 0.000 1.107 207 D HN 0.507 nan 8.370 nan 0.000 0.422 208 V N 0.545 120.430 119.914 -0.048 0.000 2.963 208 V HA 0.183 4.303 4.120 -0.000 0.000 0.306 208 V C 0.752 176.793 176.094 -0.088 0.000 1.077 208 V CA -0.119 62.149 62.300 -0.053 0.000 1.124 208 V CB 1.292 33.092 31.823 -0.038 0.000 0.987 208 V HN 0.220 nan 8.190 nan 0.000 0.487 209 M N 6.413 125.966 119.600 -0.080 0.000 2.146 209 M HA 0.327 4.807 4.480 -0.000 0.000 0.357 209 M C 0.289 176.524 176.300 -0.109 0.000 1.261 209 M CA 0.113 55.350 55.300 -0.104 0.000 1.106 209 M CB 0.920 33.479 32.600 -0.067 0.000 1.612 209 M HN 0.573 nan 8.290 nan 0.000 0.470 210 I N 3.171 123.638 120.570 -0.172 0.000 2.339 210 I HA 0.110 4.280 4.170 -0.000 0.000 0.245 210 I C 1.132 177.233 176.117 -0.027 0.000 1.096 210 I CA 0.565 61.796 61.300 -0.115 0.000 1.408 210 I CB -1.800 36.084 38.000 -0.194 0.000 1.092 210 I HN 0.803 nan 8.210 nan 0.000 0.423 211 A N 0.620 123.433 122.820 -0.010 0.000 2.546 211 A HA 0.363 4.683 4.320 -0.000 0.000 0.243 211 A C 1.517 179.107 177.584 0.011 0.000 1.063 211 A CA 0.926 52.985 52.037 0.036 0.000 0.757 211 A CB -0.511 18.518 19.000 0.048 0.000 0.991 211 A HN 0.842 nan 8.150 nan 0.000 0.503 212 G N 1.802 110.613 108.800 0.017 0.000 2.241 212 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 212 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 212 G C 0.447 175.343 174.900 -0.007 0.000 0.998 212 G CA 0.576 45.679 45.100 0.004 0.000 0.621 212 G HN 0.803 nan 8.290 nan 0.000 0.519 213 K N 0.064 120.457 120.400 -0.012 0.000 2.127 213 K HA 0.627 4.947 4.320 -0.000 0.000 0.240 213 K C -0.070 176.506 176.600 -0.039 0.000 1.024 213 K CA -0.472 55.796 56.287 -0.031 0.000 0.918 213 K CB 1.917 34.392 32.500 -0.042 0.000 1.108 213 K HN 0.098 nan 8.250 nan 0.000 0.485 214 V N 1.180 121.049 119.914 -0.075 0.000 2.357 214 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 214 V C -0.447 175.541 176.094 -0.177 0.000 1.018 214 V CA -0.817 61.423 62.300 -0.099 0.000 0.841 214 V CB 1.161 32.922 31.823 -0.104 0.000 0.991 214 V HN 0.819 nan 8.190 nan 0.000 0.437 215 A N 5.252 127.986 122.820 -0.144 0.000 2.287 215 A HA 0.803 5.123 4.320 -0.000 0.000 0.317 215 A C -0.676 176.787 177.584 -0.202 0.000 1.220 215 A CA -0.496 51.430 52.037 -0.186 0.000 0.835 215 A CB 1.272 20.220 19.000 -0.086 0.000 1.180 215 A HN 0.630 nan 8.150 nan 0.000 0.500 216 V N 3.567 123.297 119.914 -0.308 0.000 2.370 216 V HA 0.394 4.514 4.120 -0.000 0.000 0.279 216 V C -0.260 175.791 176.094 -0.071 0.000 1.029 216 V CA -0.396 61.795 62.300 -0.183 0.000 0.870 216 V CB 1.272 33.002 31.823 -0.155 0.000 0.984 216 V HN 0.602 nan 8.190 nan 0.000 0.451 217 V N 4.359 124.234 119.914 -0.066 0.000 2.409 217 V HA 0.679 4.799 4.120 -0.000 0.000 0.291 217 V C 0.423 176.505 176.094 -0.021 0.000 1.020 217 V CA -0.646 61.633 62.300 -0.035 0.000 0.848 217 V CB 1.686 33.473 31.823 -0.061 0.000 0.990 217 V HN 0.944 nan 8.190 nan 0.000 0.430 218 A N 3.970 126.792 122.820 0.003 0.000 2.269 218 A HA 0.807 5.127 4.320 -0.000 0.000 0.302 218 A C 0.671 178.265 177.584 0.016 0.000 1.266 218 A CA 0.342 52.378 52.037 -0.001 0.000 0.894 218 A CB 0.044 19.036 19.000 -0.014 0.000 1.147 218 A HN 2.078 nan 8.150 nan 0.000 0.537 219 G N 0.681 109.500 108.800 0.032 0.000 3.209 219 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.686 219 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.686 219 G C -0.651 174.324 174.900 0.125 0.000 1.065 219 G CA -0.281 44.854 45.100 0.059 0.000 0.812 219 G HN 1.377 nan 8.290 nan 0.000 0.573 220 Y N 2.988 123.265 120.300 -0.038 0.000 2.774 220 Y HA 0.508 5.058 4.550 0.000 0.000 0.305 220 Y C 1.399 177.285 175.900 -0.024 0.000 1.067 220 Y CA -0.007 58.067 58.100 -0.044 0.000 1.304 220 Y CB 0.000 38.438 38.460 -0.037 0.000 1.209 220 Y HN 0.895 nan 8.280 nan 0.000 0.543 221 G N 0.043 108.797 108.800 -0.075 0.000 2.516 221 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.276 221 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.276 221 G C 0.599 175.369 174.900 -0.217 0.000 1.390 221 G CA -0.039 44.994 45.100 -0.111 0.000 1.050 221 G HN 0.237 nan 8.290 nan 0.000 0.519 222 D N -1.190 119.114 120.400 -0.161 0.000 2.123 222 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 222 D C 2.681 178.879 176.300 -0.170 0.000 0.992 222 D CA 0.798 54.682 54.000 -0.193 0.000 0.833 222 D CB -0.321 40.393 40.800 -0.143 0.000 0.954 222 D HN 0.060 nan 8.370 nan 0.000 0.455 223 V N 0.803 120.660 119.914 -0.094 0.000 2.295 223 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 223 V C 2.529 178.583 176.094 -0.066 0.000 1.049 223 V CA 2.042 64.313 62.300 -0.048 0.000 1.024 223 V CB -0.972 30.852 31.823 0.003 0.000 0.648 223 V HN 0.254 nan 8.190 nan 0.000 0.447 224 G N -0.021 108.727 108.800 -0.086 0.000 2.446 224 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 224 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 224 G C 1.629 176.458 174.900 -0.118 0.000 1.168 224 G CA 1.018 46.083 45.100 -0.058 0.000 0.771 224 G HN 0.495 nan 8.290 nan 0.000 0.551 225 K N 0.233 120.405 120.400 -0.380 0.000 2.103 225 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 225 K C 2.681 179.215 176.600 -0.109 0.000 1.048 225 K CA 1.008 57.059 56.287 -0.393 0.000 0.930 225 K CB -0.359 31.784 32.500 -0.596 0.000 0.716 225 K HN 0.281 nan 8.250 nan 0.000 0.444 226 G N 0.597 109.325 108.800 -0.120 0.000 2.403 226 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 226 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 226 G C 1.543 176.446 174.900 0.005 0.000 1.154 226 G CA 0.773 45.840 45.100 -0.055 0.000 0.784 226 G HN 0.315 nan 8.290 nan 0.000 0.538 227 C N 0.862 120.164 119.300 0.003 0.000 2.446 227 C HA 0.250 4.710 4.460 -0.000 0.000 0.277 227 C C 3.517 178.528 174.990 0.035 0.000 1.275 227 C CA 0.705 59.740 59.018 0.029 0.000 1.727 227 C CB -0.841 26.912 27.740 0.021 0.000 2.010 227 C HN 0.556 nan 8.230 nan 0.000 0.486 228 A N -0.050 122.776 122.820 0.011 0.000 1.883 228 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 228 A C 2.163 179.840 177.584 0.155 0.000 1.186 228 A CA 1.946 53.969 52.037 -0.022 0.000 0.624 228 A CB -0.857 17.996 19.000 -0.245 0.000 0.822 228 A HN 0.708 nan 8.150 nan 0.000 0.444 229 Q N -0.791 119.123 119.800 0.190 0.000 2.226 229 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 229 Q C 2.095 178.150 176.000 0.092 0.000 0.975 229 Q CA 1.109 57.020 55.803 0.181 0.000 0.866 229 Q CB -0.271 28.545 28.738 0.130 0.000 0.915 229 Q HN 0.662 nan 8.270 nan 0.000 0.440 230 A N 0.727 123.595 122.820 0.079 0.000 1.826 230 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 230 A C 1.976 179.630 177.584 0.117 0.000 1.212 230 A CA 1.110 53.183 52.037 0.061 0.000 0.605 230 A CB -0.930 18.130 19.000 0.100 0.000 0.861 230 A HN 0.386 nan 8.150 nan 0.000 0.447 231 L N -0.531 120.789 121.223 0.161 0.000 1.978 231 L HA -0.270 4.070 4.340 -0.000 0.000 0.218 231 L C 2.811 179.789 176.870 0.181 0.000 1.075 231 L CA 2.042 56.996 54.840 0.191 0.000 0.767 231 L CB -0.671 41.451 42.059 0.106 0.000 0.890 231 L HN 0.442 nan 8.230 nan 0.000 0.434 232 R N 0.934 121.530 120.500 0.160 0.000 2.159 232 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 232 R C 1.915 178.269 176.300 0.089 0.000 1.131 232 R CA 1.607 57.801 56.100 0.158 0.000 0.982 232 R CB -0.600 29.858 30.300 0.263 0.000 0.868 232 R HN 0.474 nan 8.270 nan 0.000 0.453 233 G N -1.222 107.600 108.800 0.037 0.000 2.813 233 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.209 233 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.209 233 G C 0.763 175.588 174.900 -0.126 0.000 1.150 233 G CA -0.179 44.874 45.100 -0.078 0.000 0.785 233 G HN 0.251 nan 8.290 nan 0.000 0.535 234 F N 0.029 119.995 119.950 0.027 0.000 2.721 234 F HA 0.357 4.884 4.527 -0.000 0.000 0.301 234 F C 1.872 177.680 175.800 0.013 0.000 1.096 234 F CA -0.036 57.975 58.000 0.018 0.000 1.308 234 F CB 0.928 39.938 39.000 0.017 0.000 1.086 234 F HN 0.219 nan 8.300 nan 0.000 0.587 235 G N 0.006 108.915 108.800 0.182 0.000 2.168 235 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.197 235 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.197 235 G C 0.265 175.216 174.900 0.084 0.000 0.997 235 G CA -0.219 44.946 45.100 0.109 0.000 0.658 235 G HN 0.546 nan 8.290 nan 0.000 0.513 236 A N -0.100 122.782 122.820 0.103 0.000 2.302 236 A HA 0.818 5.138 4.320 -0.000 0.000 0.285 236 A C 0.528 178.148 177.584 0.060 0.000 1.105 236 A CA 0.096 52.172 52.037 0.064 0.000 0.816 236 A CB 0.553 19.593 19.000 0.066 0.000 1.067 236 A HN 0.726 nan 8.150 nan 0.000 0.489 237 R N 1.646 122.165 120.500 0.032 0.000 2.198 237 R HA 0.492 4.832 4.340 -0.000 0.000 0.339 237 R C -1.452 174.869 176.300 0.035 0.000 1.020 237 R CA -0.270 55.853 56.100 0.038 0.000 0.864 237 R CB 0.531 30.839 30.300 0.014 0.000 1.105 237 R HN 0.470 nan 8.270 nan 0.000 0.463 238 V N 6.991 126.966 119.914 0.102 0.000 2.407 238 V HA 0.345 4.465 4.120 -0.000 0.000 0.278 238 V C 0.374 176.493 176.094 0.041 0.000 1.037 238 V CA -0.508 61.827 62.300 0.058 0.000 0.900 238 V CB 1.281 33.147 31.823 0.071 0.000 0.983 238 V HN 0.704 nan 8.190 nan 0.000 0.459 239 I N 5.525 126.063 120.570 -0.053 0.000 2.441 239 I HA 0.531 4.701 4.170 -0.000 0.000 0.295 239 I C -0.610 175.440 176.117 -0.112 0.000 0.994 239 I CA -0.482 60.786 61.300 -0.053 0.000 1.144 239 I CB 2.022 39.995 38.000 -0.046 0.000 1.314 239 I HN 0.454 nan 8.210 nan 0.000 0.445 240 I N 4.163 124.657 120.570 -0.126 0.000 2.509 240 I HA 0.339 4.509 4.170 -0.000 0.000 0.293 240 I C -0.013 176.048 176.117 -0.093 0.000 1.020 240 I CA -0.204 61.002 61.300 -0.155 0.000 1.088 240 I CB 2.395 40.213 38.000 -0.304 0.000 1.267 240 I HN 0.554 nan 8.210 nan 0.000 0.430 241 T N 2.603 117.120 114.554 -0.062 0.000 2.807 241 T HA 0.688 5.038 4.350 -0.000 0.000 0.279 241 T C -0.595 174.092 174.700 -0.022 0.000 0.993 241 T CA -0.567 61.509 62.100 -0.039 0.000 0.970 241 T CB 1.762 70.610 68.868 -0.034 0.000 0.950 241 T HN 0.477 nan 8.240 nan 0.000 0.441 242 E N 1.749 121.941 120.200 -0.014 0.000 2.433 242 E HA 0.388 4.738 4.350 -0.000 0.000 0.278 242 E C 0.331 176.936 176.600 0.008 0.000 0.976 242 E CA -0.660 55.744 56.400 0.008 0.000 0.793 242 E CB 2.173 31.886 29.700 0.021 0.000 1.311 242 E HN 0.843 nan 8.360 nan 0.000 0.460 243 I N -2.642 117.939 120.570 0.018 0.000 4.227 243 I HA 0.386 4.556 4.170 -0.000 0.000 0.334 243 I C 0.295 176.425 176.117 0.022 0.000 1.341 243 I CA -0.123 61.186 61.300 0.016 0.000 1.123 243 I CB 0.749 38.758 38.000 0.016 0.000 1.097 243 I HN -0.033 nan 8.210 nan 0.000 0.399 244 E N 2.695 122.913 120.200 0.030 0.000 2.175 244 E HA 0.313 4.663 4.350 -0.000 0.000 0.278 244 E C -1.841 174.778 176.600 0.032 0.000 0.969 244 E CA -1.900 54.521 56.400 0.034 0.000 0.796 244 E CB 1.963 31.691 29.700 0.046 0.000 1.104 244 E HN 0.004 nan 8.360 nan 0.000 0.395 245 P HA -0.123 nan 4.420 nan 0.000 0.213 245 P C 1.484 178.801 177.300 0.028 0.000 1.170 245 P CA 1.030 64.142 63.100 0.021 0.000 0.898 245 P CB 0.282 31.992 31.700 0.016 0.000 0.787 246 I N -0.373 120.218 120.570 0.034 0.000 2.069 246 I HA -0.322 3.848 4.170 -0.000 0.000 0.237 246 I C 2.256 178.417 176.117 0.073 0.000 1.053 246 I CA 1.742 63.068 61.300 0.044 0.000 1.311 246 I CB -0.894 37.129 38.000 0.040 0.000 1.030 246 I HN 0.001 nan 8.210 nan 0.000 0.398 247 N N 0.838 119.595 118.700 0.096 0.000 2.094 247 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 247 N C 1.871 177.475 175.510 0.158 0.000 1.023 247 N CA 1.745 54.903 53.050 0.181 0.000 0.857 247 N CB -0.229 38.364 38.487 0.175 0.000 1.013 247 N HN 0.425 nan 8.380 nan 0.000 0.426 248 A N 1.486 124.342 122.820 0.060 0.000 1.873 248 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 248 A C 2.203 179.774 177.584 -0.022 0.000 1.186 248 A CA 0.803 52.833 52.037 -0.013 0.000 0.616 248 A CB -0.722 18.273 19.000 -0.008 0.000 0.823 248 A HN 0.199 nan 8.150 nan 0.000 0.442 249 L N -0.020 121.209 121.223 0.010 0.000 2.187 249 L HA -0.209 4.130 4.340 -0.000 0.000 0.213 249 L C 2.384 179.265 176.870 0.018 0.000 1.100 249 L CA 1.989 56.834 54.840 0.008 0.000 0.765 249 L CB -0.582 41.487 42.059 0.016 0.000 0.904 249 L HN 0.506 nan 8.230 nan 0.000 0.437 250 Q N -1.170 118.664 119.800 0.057 0.000 1.994 250 Q HA -0.131 4.209 4.340 -0.000 0.000 0.198 250 Q C 2.321 178.354 176.000 0.054 0.000 0.976 250 Q CA 1.496 57.374 55.803 0.125 0.000 0.828 250 Q CB -0.368 28.546 28.738 0.293 0.000 0.894 250 Q HN 0.649 nan 8.270 nan 0.000 0.432 251 A N 1.292 123.982 122.820 -0.218 0.000 1.917 251 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 251 A C 2.283 179.822 177.584 -0.076 0.000 1.182 251 A CA 1.950 53.714 52.037 -0.455 0.000 0.633 251 A CB -0.919 17.624 19.000 -0.761 0.000 0.819 251 A HN 0.436 nan 8.150 nan 0.000 0.448 252 A N -0.914 121.864 122.820 -0.069 0.000 1.877 252 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 252 A C 2.038 179.601 177.584 -0.035 0.000 1.186 252 A CA 1.803 53.818 52.037 -0.036 0.000 0.620 252 A CB -0.466 18.517 19.000 -0.030 0.000 0.822 252 A HN 0.446 nan 8.150 nan 0.000 0.443 253 M N -0.074 119.514 119.600 -0.019 0.000 2.700 253 M HA -0.004 4.476 4.480 -0.000 0.000 0.249 253 M C 0.578 176.855 176.300 -0.039 0.000 1.082 253 M CA 0.851 56.140 55.300 -0.019 0.000 1.077 253 M CB -0.648 31.954 32.600 0.003 0.000 1.477 253 M HN 0.322 nan 8.290 nan 0.000 0.529 254 E N -0.548 119.611 120.200 -0.068 0.000 2.526 254 E HA 0.269 4.618 4.350 -0.000 0.000 0.208 254 E C 1.394 177.786 176.600 -0.348 0.000 0.997 254 E CA 0.386 56.689 56.400 -0.162 0.000 0.961 254 E CB 0.603 30.245 29.700 -0.096 0.000 1.030 254 E HN 0.564 nan 8.360 nan 0.000 0.483 255 G N 0.931 109.587 108.800 -0.240 0.000 2.176 255 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.232 255 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.232 255 G C -0.125 174.646 174.900 -0.214 0.000 0.986 255 G CA -0.139 44.821 45.100 -0.233 0.000 0.643 255 G HN 0.164 nan 8.290 nan 0.000 0.522 256 Y N 1.369 121.622 120.300 -0.079 0.000 2.309 256 Y HA 0.492 5.042 4.550 0.000 0.000 0.327 256 Y C 0.837 176.677 175.900 -0.101 0.000 1.172 256 Y CA -0.785 57.255 58.100 -0.100 0.000 1.280 256 Y CB 0.814 39.172 38.460 -0.170 0.000 1.234 256 Y HN 0.334 nan 8.280 nan 0.000 0.512 257 E N 2.589 122.851 120.200 0.104 0.000 2.229 257 E HA 0.459 4.809 4.350 -0.000 0.000 0.283 257 E C -1.583 175.015 176.600 -0.004 0.000 1.030 257 E CA -0.480 55.937 56.400 0.028 0.000 0.836 257 E CB 0.618 30.330 29.700 0.019 0.000 1.068 257 E HN 0.429 nan 8.360 nan 0.000 0.401 258 V N 4.950 124.851 119.914 -0.022 0.000 2.398 258 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 258 V C 0.246 176.324 176.094 -0.026 0.000 1.026 258 V CA -0.200 62.075 62.300 -0.042 0.000 0.868 258 V CB 0.976 32.764 31.823 -0.057 0.000 0.982 258 V HN 0.980 nan 8.190 nan 0.000 0.443 259 T N -0.041 114.498 114.554 -0.024 0.000 2.653 259 T HA 0.503 4.853 4.350 -0.000 0.000 0.306 259 T C -0.170 174.522 174.700 -0.012 0.000 1.426 259 T CA -0.243 61.850 62.100 -0.012 0.000 1.008 259 T CB 1.537 70.403 68.868 -0.004 0.000 1.692 259 T HN 0.773 nan 8.240 nan 0.000 0.483 260 T N -0.957 113.595 114.554 -0.004 0.000 2.899 260 T HA 0.433 4.783 4.350 -0.000 0.000 0.284 260 T C 1.230 175.926 174.700 -0.007 0.000 1.004 260 T CA -0.539 61.559 62.100 -0.003 0.000 1.043 260 T CB 0.985 69.859 68.868 0.009 0.000 1.013 260 T HN 0.659 nan 8.240 nan 0.000 0.518 261 M N 0.901 120.477 119.600 -0.039 0.000 2.296 261 M HA -0.012 4.468 4.480 -0.000 0.000 0.265 261 M C 1.295 177.569 176.300 -0.043 0.000 1.064 261 M CA 1.518 56.742 55.300 -0.125 0.000 1.109 261 M CB -1.037 31.356 32.600 -0.345 0.000 1.396 261 M HN 0.706 nan 8.290 nan 0.000 0.430 262 D N 0.038 120.498 120.400 0.100 0.000 2.144 262 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 262 D C 1.943 178.296 176.300 0.088 0.000 0.984 262 D CA 1.114 55.212 54.000 0.163 0.000 0.834 262 D CB -0.091 40.761 40.800 0.086 0.000 0.955 262 D HN 0.420 nan 8.370 nan 0.000 0.465 263 E N -0.028 120.204 120.200 0.053 0.000 2.140 263 E HA 0.107 4.457 4.350 -0.000 0.000 0.191 263 E C 1.988 178.622 176.600 0.056 0.000 0.973 263 E CA 0.405 56.832 56.400 0.044 0.000 0.829 263 E CB -0.023 29.693 29.700 0.027 0.000 0.781 263 E HN 0.148 nan 8.360 nan 0.000 0.466 264 A N 1.143 123.998 122.820 0.057 0.000 1.968 264 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 264 A C 2.493 180.191 177.584 0.190 0.000 1.169 264 A CA 1.327 53.416 52.037 0.086 0.000 0.638 264 A CB -0.986 18.055 19.000 0.067 0.000 0.812 264 A HN 0.487 nan 8.150 nan 0.000 0.446 265 C N -0.629 118.776 119.300 0.176 0.000 2.409 265 C HA -0.005 4.455 4.460 -0.000 0.000 0.288 265 C C 2.144 177.290 174.990 0.261 0.000 1.395 265 C CA 0.900 60.044 59.018 0.210 0.000 1.792 265 C CB -1.446 26.255 27.740 -0.067 0.000 1.847 265 C HN 0.567 nan 8.230 nan 0.000 0.534 266 K N 0.513 121.013 120.400 0.168 0.000 2.243 266 K HA 0.037 4.357 4.320 -0.000 0.000 0.201 266 K C 2.191 178.864 176.600 0.121 0.000 1.051 266 K CA 0.794 57.160 56.287 0.132 0.000 0.970 266 K CB -0.052 32.499 32.500 0.085 0.000 0.755 266 K HN 0.504 nan 8.250 nan 0.000 0.465 267 E N 0.538 120.800 120.200 0.103 0.000 2.244 267 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 267 E C 0.923 177.512 176.600 -0.018 0.000 0.939 267 E CA 0.129 56.554 56.400 0.041 0.000 0.884 267 E CB 0.304 30.014 29.700 0.016 0.000 0.850 267 E HN 0.222 nan 8.360 nan 0.000 0.481 268 G N 1.223 109.967 108.800 -0.095 0.000 2.554 268 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.238 268 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.238 268 G C 0.550 175.235 174.900 -0.357 0.000 1.259 268 G CA -0.254 44.586 45.100 -0.433 0.000 0.843 268 G HN 0.130 nan 8.290 nan 0.000 0.582 269 N N -0.184 118.304 118.700 -0.354 0.000 2.397 269 N HA 0.095 4.835 4.740 -0.000 0.000 0.190 269 N C 0.068 175.485 175.510 -0.156 0.000 1.099 269 N CA 0.322 53.280 53.050 -0.153 0.000 0.876 269 N CB 1.097 39.530 38.487 -0.090 0.000 1.143 269 N HN 0.356 nan 8.380 nan 0.000 0.468 270 I N 1.008 121.392 120.570 -0.310 0.000 2.447 270 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 270 I C -1.327 174.581 176.117 -0.348 0.000 1.023 270 I CA -0.538 60.655 61.300 -0.179 0.000 1.083 270 I CB 1.647 39.590 38.000 -0.095 0.000 1.245 270 I HN -0.226 nan 8.210 nan 0.000 0.434 271 F N 5.788 125.734 119.950 -0.006 0.000 2.467 271 F HA 0.611 5.138 4.527 -0.000 0.000 0.336 271 F C -0.253 175.535 175.800 -0.021 0.000 1.123 271 F CA -0.876 57.102 58.000 -0.036 0.000 0.964 271 F CB 1.861 40.818 39.000 -0.072 0.000 1.136 271 F HN -0.026 nan 8.300 nan 0.000 0.447 272 V N 2.166 122.154 119.914 0.124 0.000 2.443 272 V HA 0.338 4.458 4.120 -0.000 0.000 0.293 272 V C -0.340 175.789 176.094 0.058 0.000 1.021 272 V CA -0.946 61.401 62.300 0.078 0.000 0.848 272 V CB 1.882 33.731 31.823 0.043 0.000 0.998 272 V HN 0.795 nan 8.190 nan 0.000 0.424 273 T N 0.148 114.733 114.554 0.051 0.000 2.743 273 T HA 0.359 4.709 4.350 -0.000 0.000 0.293 273 T C 0.860 175.577 174.700 0.030 0.000 0.945 273 T CA 0.260 62.377 62.100 0.029 0.000 1.030 273 T CB 1.267 70.146 68.868 0.018 0.000 0.912 273 T HN 0.839 nan 8.240 nan 0.000 0.483 274 T N -0.947 113.622 114.554 0.024 0.000 2.975 274 T HA 0.190 4.540 4.350 -0.000 0.000 0.257 274 T C 1.101 175.814 174.700 0.022 0.000 1.003 274 T CA 0.304 62.419 62.100 0.024 0.000 0.932 274 T CB -0.316 68.563 68.868 0.019 0.000 1.087 274 T HN 0.887 nan 8.240 nan 0.000 0.512 275 T N 0.110 114.676 114.554 0.019 0.000 2.855 275 T HA 0.438 4.788 4.350 -0.000 0.000 0.314 275 T C 1.171 175.883 174.700 0.019 0.000 1.077 275 T CA 0.166 62.275 62.100 0.015 0.000 1.095 275 T CB 0.872 69.745 68.868 0.008 0.000 0.987 275 T HN 0.297 nan 8.240 nan 0.000 0.546 276 G N 0.254 109.058 108.800 0.007 0.000 3.609 276 G HA2 0.414 4.374 3.960 -0.000 0.000 0.280 276 G HA3 0.414 4.374 3.960 -0.000 0.000 0.280 276 G C 0.292 175.191 174.900 -0.001 0.000 1.155 276 G CA -0.045 45.061 45.100 0.009 0.000 0.876 276 G HN 1.121 nan 8.290 nan 0.000 0.535 277 C N 0.060 119.363 119.300 0.006 0.000 2.971 277 C HA 0.811 5.271 4.460 -0.000 0.000 0.310 277 C C 0.689 175.691 174.990 0.020 0.000 1.285 277 C CA -0.631 58.389 59.018 0.004 0.000 1.593 277 C CB 1.203 28.936 27.740 -0.012 0.000 2.076 277 C HN 0.477 nan 8.230 nan 0.000 0.472 278 V N 1.176 121.102 119.914 0.021 0.000 3.133 278 V HA 0.460 4.580 4.120 -0.000 0.000 0.305 278 V C 0.068 176.169 176.094 0.012 0.000 1.084 278 V CA 0.291 62.605 62.300 0.023 0.000 1.089 278 V CB 0.451 32.287 31.823 0.023 0.000 1.073 278 V HN 1.026 nan 8.190 nan 0.000 0.477 279 D N 0.328 120.736 120.400 0.014 0.000 2.697 279 D HA -0.162 4.478 4.640 -0.000 0.000 0.238 279 D C 0.607 176.898 176.300 -0.016 0.000 1.152 279 D CA 0.787 54.789 54.000 0.004 0.000 0.666 279 D CB -0.631 40.173 40.800 0.007 0.000 1.037 279 D HN 0.563 nan 8.370 nan 0.000 0.423 280 I N -0.689 119.857 120.570 -0.040 0.000 2.703 280 I HA 0.070 4.240 4.170 -0.000 0.000 0.259 280 I C 1.281 177.277 176.117 -0.201 0.000 1.151 280 I CA 0.686 61.933 61.300 -0.087 0.000 1.470 280 I CB 0.141 38.100 38.000 -0.069 0.000 1.112 280 I HN 0.105 nan 8.210 nan 0.000 0.437 281 I N 2.025 122.470 120.570 -0.208 0.000 2.468 281 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 281 I C -0.881 175.089 176.117 -0.245 0.000 1.039 281 I CA -0.303 60.759 61.300 -0.397 0.000 1.074 281 I CB 2.202 39.879 38.000 -0.539 0.000 1.228 281 I HN -0.203 nan 8.210 nan 0.000 0.436 282 L N 4.185 125.386 121.223 -0.038 0.000 2.298 282 L HA 0.590 4.930 4.340 -0.000 0.000 0.268 282 L C 1.592 178.156 176.870 -0.509 0.000 1.010 282 L CA -0.337 54.381 54.840 -0.204 0.000 0.812 282 L CB 0.740 42.675 42.059 -0.206 0.000 1.331 282 L HN 0.626 nan 8.230 nan 0.000 0.450 283 G N 0.074 108.344 108.800 -0.884 0.000 2.450 283 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 283 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 283 G C 1.458 175.751 174.900 -1.012 0.000 1.130 283 G CA 0.918 44.837 45.100 -1.968 0.000 0.760 283 G HN 0.745 nan 8.290 nan 0.000 0.557 284 R N -0.419 119.676 120.500 -0.674 0.000 2.249 284 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 284 R C 1.899 177.897 176.300 -0.502 0.000 1.121 284 R CA 1.770 57.577 56.100 -0.489 0.000 0.997 284 R CB -0.501 29.500 30.300 -0.499 0.000 0.867 284 R HN 0.551 nan 8.270 nan 0.000 0.465 285 H N -1.179 117.638 119.070 -0.422 0.000 2.361 285 H HA 0.117 4.673 4.556 -0.000 0.000 0.308 285 H C 1.395 176.486 175.328 -0.394 0.000 1.053 285 H CA 1.178 56.967 56.048 -0.432 0.000 1.377 285 H CB -0.107 29.287 29.762 -0.613 0.000 1.434 285 H HN 0.039 nan 8.280 nan 0.000 0.548 286 F N 1.859 121.628 119.950 -0.301 0.000 2.147 286 F HA -0.213 4.314 4.527 -0.000 0.000 0.301 286 F C 1.856 177.601 175.800 -0.091 0.000 1.084 286 F CA 1.492 59.357 58.000 -0.226 0.000 1.268 286 F CB -0.357 38.459 39.000 -0.307 0.000 1.009 286 F HN 0.275 nan 8.300 nan 0.000 0.486 287 E N -0.643 119.582 120.200 0.041 0.000 2.516 287 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 287 E C 1.528 178.145 176.600 0.028 0.000 1.069 287 E CA 0.398 56.835 56.400 0.062 0.000 0.876 287 E CB -0.128 29.598 29.700 0.043 0.000 0.843 287 E HN 0.551 nan 8.360 nan 0.000 0.530 288 Q N -0.693 119.130 119.800 0.037 0.000 2.185 288 Q HA 0.209 4.549 4.340 -0.000 0.000 0.234 288 Q C 0.357 176.444 176.000 0.144 0.000 0.819 288 Q CA -0.036 55.806 55.803 0.065 0.000 0.961 288 Q CB 0.741 29.502 28.738 0.037 0.000 1.140 288 Q HN 0.296 nan 8.270 nan 0.000 0.492 289 M N 1.978 121.681 119.600 0.172 0.000 2.228 289 M HA 0.103 4.583 4.480 -0.000 0.000 0.351 289 M C 0.297 176.798 176.300 0.336 0.000 1.233 289 M CA 0.471 55.924 55.300 0.256 0.000 1.129 289 M CB 0.609 33.351 32.600 0.237 0.000 1.604 289 M HN -0.191 nan 8.290 nan 0.000 0.457 290 K N 1.339 121.879 120.400 0.233 0.000 2.397 290 K HA -0.012 4.308 4.320 -0.000 0.000 0.265 290 K C -0.359 176.223 176.600 -0.029 0.000 0.982 290 K CA -0.279 56.051 56.287 0.071 0.000 0.931 290 K CB 0.167 32.688 32.500 0.035 0.000 0.943 290 K HN 0.529 nan 8.250 nan 0.000 0.501 291 D N 1.331 121.508 120.400 -0.371 0.000 2.478 291 D HA -0.091 4.549 4.640 -0.000 0.000 0.234 291 D C -0.124 176.156 176.300 -0.033 0.000 1.154 291 D CA 0.702 54.542 54.000 -0.268 0.000 0.874 291 D CB 0.257 40.859 40.800 -0.330 0.000 1.198 291 D HN 0.481 nan 8.370 nan 0.000 0.455 292 D N 0.547 120.976 120.400 0.049 0.000 2.751 292 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 292 D C -0.637 175.725 176.300 0.102 0.000 1.149 292 D CA 0.990 55.036 54.000 0.076 0.000 0.682 292 D CB -1.201 39.621 40.800 0.037 0.000 1.068 292 D HN 0.526 nan 8.370 nan 0.000 0.429 293 A N 0.083 122.997 122.820 0.158 0.000 2.462 293 A HA 0.449 4.769 4.320 -0.000 0.000 0.243 293 A C 0.693 178.409 177.584 0.219 0.000 1.076 293 A CA 0.055 52.215 52.037 0.206 0.000 0.773 293 A CB 0.464 19.666 19.000 0.337 0.000 1.010 293 A HN 0.327 nan 8.150 nan 0.000 0.493 294 I N 2.570 123.253 120.570 0.189 0.000 2.312 294 I HA 0.296 4.465 4.170 -0.000 0.000 0.290 294 I C -0.643 175.617 176.117 0.238 0.000 1.008 294 I CA -0.309 61.095 61.300 0.173 0.000 1.226 294 I CB 1.573 39.630 38.000 0.096 0.000 1.371 294 I HN 0.287 nan 8.210 nan 0.000 0.468 295 V N 6.388 126.454 119.914 0.254 0.000 2.417 295 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 295 V C -0.163 176.043 176.094 0.187 0.000 1.024 295 V CA -0.481 61.974 62.300 0.259 0.000 0.861 295 V CB 1.407 33.401 31.823 0.284 0.000 0.985 295 V HN 0.978 nan 8.190 nan 0.000 0.436 296 C N 2.833 122.224 119.300 0.153 0.000 3.241 296 C HA 0.907 5.367 4.460 -0.000 0.000 0.312 296 C C -0.803 174.243 174.990 0.093 0.000 1.350 296 C CA -0.999 58.087 59.018 0.113 0.000 1.415 296 C CB 1.401 29.195 27.740 0.089 0.000 1.770 296 C HN 0.882 nan 8.230 nan 0.000 0.466 297 N N -0.072 118.674 118.700 0.077 0.000 2.295 297 N HA 0.603 5.343 4.740 -0.000 0.000 0.293 297 N C -0.745 174.790 175.510 0.042 0.000 1.040 297 N CA -0.722 52.364 53.050 0.060 0.000 0.840 297 N CB 1.717 40.242 38.487 0.063 0.000 1.468 297 N HN 0.909 nan 8.380 nan 0.000 0.478 298 I N 1.684 122.274 120.570 0.034 0.000 4.082 298 I HA 0.480 4.650 4.170 -0.000 0.000 0.337 298 I C 0.926 177.051 176.117 0.014 0.000 1.352 298 I CA -0.368 60.945 61.300 0.021 0.000 1.097 298 I CB -0.132 37.889 38.000 0.035 0.000 1.048 298 I HN 0.686 nan 8.210 nan 0.000 0.393 299 G N -0.721 108.092 108.800 0.022 0.000 2.683 299 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.260 299 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.260 299 G C 0.440 175.341 174.900 0.003 0.000 1.238 299 G CA 0.169 45.288 45.100 0.031 0.000 0.934 299 G HN 0.432 nan 8.290 nan 0.000 0.534 300 H N -1.033 117.979 119.070 -0.096 0.000 2.363 300 H HA 0.155 4.711 4.556 -0.000 0.000 0.301 300 H C 0.280 175.393 175.328 -0.359 0.000 1.074 300 H CA 0.970 56.861 56.048 -0.263 0.000 1.354 300 H CB 0.008 29.509 29.762 -0.434 0.000 1.397 300 H HN 0.241 nan 8.280 nan 0.000 0.516 301 F N 0.270 120.244 119.950 0.040 0.000 2.509 301 F HA 0.161 4.688 4.527 -0.000 0.000 0.334 301 F C 0.764 176.554 175.800 -0.016 0.000 1.060 301 F CA -0.996 56.994 58.000 -0.016 0.000 0.997 301 F CB 0.847 39.883 39.000 0.061 0.000 1.271 301 F HN 0.168 nan 8.300 nan 0.000 0.488 302 D N 0.085 120.622 120.400 0.227 0.000 2.690 302 D HA 0.048 4.688 4.640 -0.000 0.000 0.236 302 D C 0.411 176.775 176.300 0.107 0.000 1.218 302 D CA 0.194 54.271 54.000 0.129 0.000 0.829 302 D CB -0.472 40.389 40.800 0.101 0.000 1.009 302 D HN 0.257 nan 8.370 nan 0.000 0.482 303 V N -3.850 116.128 119.914 0.108 0.000 3.380 303 V HA 0.248 4.368 4.120 -0.000 0.000 0.307 303 V C 1.518 177.652 176.094 0.067 0.000 1.434 303 V CA -0.357 61.989 62.300 0.077 0.000 1.075 303 V CB -0.088 31.767 31.823 0.053 0.000 0.954 303 V HN 0.011 nan 8.190 nan 0.000 0.444 304 E N 1.779 122.020 120.200 0.069 0.000 2.107 304 E HA 0.104 4.454 4.350 -0.000 0.000 0.191 304 E C 0.414 177.029 176.600 0.025 0.000 0.982 304 E CA 1.001 57.426 56.400 0.041 0.000 0.809 304 E CB 0.226 29.950 29.700 0.040 0.000 0.756 304 E HN 0.608 nan 8.360 nan 0.000 0.459 305 I N 2.247 122.851 120.570 0.057 0.000 2.354 305 I HA 0.074 4.244 4.170 -0.000 0.000 0.292 305 I C -0.118 176.082 176.117 0.139 0.000 0.989 305 I CA -0.752 60.596 61.300 0.080 0.000 1.188 305 I CB 1.307 39.388 38.000 0.135 0.000 1.342 305 I HN -0.196 nan 8.210 nan 0.000 0.457 306 D N 6.531 127.034 120.400 0.171 0.000 2.441 306 D HA 0.060 4.700 4.640 -0.000 0.000 0.243 306 D C 0.902 177.354 176.300 0.253 0.000 1.257 306 D CA 0.084 54.204 54.000 0.200 0.000 1.027 306 D CB 0.898 41.811 40.800 0.189 0.000 1.084 306 D HN 0.282 nan 8.370 nan 0.000 0.514 307 V N 3.848 123.859 119.914 0.162 0.000 2.548 307 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 307 V C 2.149 178.275 176.094 0.053 0.000 1.055 307 V CA 1.227 63.580 62.300 0.088 0.000 1.065 307 V CB -0.347 31.536 31.823 0.100 0.000 0.681 307 V HN 0.345 nan 8.190 nan 0.000 0.462 308 K N -0.206 120.249 120.400 0.093 0.000 2.032 308 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 308 K C 1.662 178.298 176.600 0.060 0.000 1.048 308 K CA 1.872 58.199 56.287 0.067 0.000 0.927 308 K CB -0.706 31.840 32.500 0.075 0.000 0.712 308 K HN 0.608 nan 8.250 nan 0.000 0.441 309 W N 1.421 122.688 121.300 -0.056 0.000 2.311 309 W HA -0.214 4.446 4.660 0.000 0.000 0.326 309 W C 1.607 178.011 176.519 -0.192 0.000 1.239 309 W CA 1.672 58.972 57.345 -0.076 0.000 1.258 309 W CB -0.492 28.964 29.460 -0.008 0.000 1.165 309 W HN -0.016 nan 8.180 nan 0.000 0.466 310 L N 0.771 122.035 121.223 0.068 0.000 1.997 310 L HA -0.384 3.956 4.340 -0.000 0.000 0.216 310 L C 2.346 178.945 176.870 -0.452 0.000 1.074 310 L CA 2.005 56.591 54.840 -0.423 0.000 0.763 310 L CB -1.154 40.362 42.059 -0.905 0.000 0.890 310 L HN 0.125 nan 8.230 nan 0.000 0.434 311 N N 0.103 118.654 118.700 -0.249 0.000 2.205 311 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 311 N C 1.466 176.903 175.510 -0.121 0.000 1.015 311 N CA 1.650 54.659 53.050 -0.068 0.000 0.862 311 N CB -0.114 38.379 38.487 0.008 0.000 0.986 311 N HN 0.615 nan 8.380 nan 0.000 0.429 312 E N -1.652 118.415 120.200 -0.222 0.000 2.481 312 E HA 0.152 4.502 4.350 -0.000 0.000 0.198 312 E C 0.299 176.661 176.600 -0.397 0.000 1.027 312 E CA 0.101 56.355 56.400 -0.243 0.000 0.900 312 E CB 0.207 29.794 29.700 -0.189 0.000 0.993 312 E HN 0.194 nan 8.360 nan 0.000 0.482 313 N N 0.582 118.916 118.700 -0.610 0.000 2.113 313 N HA 0.150 4.890 4.740 -0.000 0.000 0.223 313 N C -0.262 174.936 175.510 -0.520 0.000 1.310 313 N CA 0.177 52.771 53.050 -0.760 0.000 0.896 313 N CB 1.473 38.971 38.487 -1.647 0.000 1.097 313 N HN 0.121 nan 8.380 nan 0.000 0.507 314 A N 0.887 123.493 122.820 -0.357 0.000 2.354 314 A HA 0.380 4.700 4.320 -0.000 0.000 0.269 314 A C 1.574 179.122 177.584 -0.061 0.000 1.109 314 A CA -0.362 51.590 52.037 -0.142 0.000 0.800 314 A CB 0.766 19.777 19.000 0.019 0.000 1.045 314 A HN -0.074 nan 8.150 nan 0.000 0.489 315 V N 1.349 121.246 119.914 -0.027 0.000 2.392 315 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 315 V C 0.948 177.041 176.094 -0.002 0.000 1.059 315 V CA 2.385 64.675 62.300 -0.018 0.000 1.051 315 V CB -1.441 30.381 31.823 -0.002 0.000 0.658 315 V HN 1.027 nan 8.190 nan 0.000 0.455 316 E N -1.078 119.137 120.200 0.024 0.000 2.388 316 E HA 0.490 4.840 4.350 -0.000 0.000 0.281 316 E C -0.942 175.658 176.600 0.001 0.000 1.046 316 E CA -0.946 55.460 56.400 0.009 0.000 0.825 316 E CB 1.669 31.364 29.700 -0.008 0.000 1.243 316 E HN 0.090 nan 8.360 nan 0.000 0.438 317 K N 2.140 122.494 120.400 -0.077 0.000 2.413 317 K HA 0.518 4.838 4.320 -0.000 0.000 0.257 317 K C -1.820 174.645 176.600 -0.225 0.000 0.946 317 K CA -0.810 55.309 56.287 -0.280 0.000 0.823 317 K CB 2.056 34.344 32.500 -0.352 0.000 1.109 317 K HN 0.398 nan 8.250 nan 0.000 0.427 318 V N 4.699 124.468 119.914 -0.242 0.000 2.444 318 V HA 0.212 4.332 4.120 -0.000 0.000 0.294 318 V C -0.321 175.673 176.094 -0.167 0.000 1.022 318 V CA -1.047 61.161 62.300 -0.153 0.000 0.850 318 V CB 1.556 33.322 31.823 -0.095 0.000 0.992 318 V HN 0.831 nan 8.190 nan 0.000 0.426 319 N N 5.094 123.716 118.700 -0.131 0.000 2.401 319 N HA 0.082 4.822 4.740 -0.000 0.000 0.255 319 N C 0.765 176.229 175.510 -0.077 0.000 1.110 319 N CA -0.610 52.373 53.050 -0.112 0.000 0.949 319 N CB 1.039 39.473 38.487 -0.088 0.000 1.110 319 N HN 0.495 nan 8.380 nan 0.000 0.490 320 I N 3.190 123.717 120.570 -0.072 0.000 2.179 320 I HA -0.179 3.990 4.170 -0.000 0.000 0.242 320 I C 1.048 177.141 176.117 -0.041 0.000 1.088 320 I CA 1.638 62.910 61.300 -0.048 0.000 1.357 320 I CB -1.165 36.812 38.000 -0.039 0.000 1.051 320 I HN 0.707 nan 8.210 nan 0.000 0.409 321 K N -1.163 119.209 120.400 -0.046 0.000 2.658 321 K HA 0.407 4.726 4.320 -0.000 0.000 0.293 321 K C -3.110 173.455 176.600 -0.058 0.000 1.026 321 K CA -1.560 54.703 56.287 -0.041 0.000 0.871 321 K CB 1.037 33.519 32.500 -0.030 0.000 1.524 321 K HN -0.374 nan 8.250 nan 0.000 0.400 322 P HA -0.073 nan 4.420 nan 0.000 0.259 322 P C -0.939 176.275 177.300 -0.144 0.000 1.163 322 P CA 0.870 63.915 63.100 -0.092 0.000 0.760 322 P CB 0.228 31.892 31.700 -0.060 0.000 0.762 323 Q N -0.724 118.939 119.800 -0.227 0.000 2.494 323 Q HA -0.139 4.201 4.340 -0.000 0.000 0.272 323 Q C -0.859 175.061 176.000 -0.134 0.000 1.145 323 Q CA 0.893 56.531 55.803 -0.275 0.000 0.943 323 Q CB -2.015 26.511 28.738 -0.353 0.000 1.338 323 Q HN 0.253 nan 8.270 nan 0.000 0.492 324 V N 0.642 120.498 119.914 -0.096 0.000 2.577 324 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 324 V C -0.612 175.442 176.094 -0.067 0.000 1.052 324 V CA -0.825 61.443 62.300 -0.053 0.000 0.891 324 V CB 2.070 33.869 31.823 -0.040 0.000 1.017 324 V HN 0.124 nan 8.190 nan 0.000 0.436 325 D N 3.513 123.876 120.400 -0.061 0.000 2.498 325 D HA 0.496 5.136 4.640 -0.000 0.000 0.247 325 D C -0.499 175.715 176.300 -0.143 0.000 1.070 325 D CA -0.647 53.253 54.000 -0.167 0.000 0.842 325 D CB 3.032 43.660 40.800 -0.287 0.000 1.361 325 D HN 0.355 nan 8.370 nan 0.000 0.484 326 R N 2.014 122.395 120.500 -0.199 0.000 2.310 326 R HA 0.341 4.681 4.340 -0.000 0.000 0.324 326 R C -1.218 174.985 176.300 -0.163 0.000 0.955 326 R CA -0.518 55.533 56.100 -0.082 0.000 0.830 326 R CB 0.664 30.944 30.300 -0.033 0.000 1.154 326 R HN 0.350 nan 8.270 nan 0.000 0.458 327 Y N 3.187 123.492 120.300 0.008 0.000 2.387 327 Y HA 0.341 4.891 4.550 -0.000 0.000 0.330 327 Y C -0.259 175.650 175.900 0.015 0.000 1.133 327 Y CA -0.905 57.190 58.100 -0.007 0.000 1.152 327 Y CB 1.542 39.979 38.460 -0.039 0.000 1.215 327 Y HN 0.370 nan 8.280 nan 0.000 0.466 328 L N 4.632 125.955 121.223 0.167 0.000 2.277 328 L HA 0.454 4.794 4.340 -0.000 0.000 0.284 328 L C -0.970 175.959 176.870 0.099 0.000 1.028 328 L CA -0.296 54.613 54.840 0.114 0.000 0.835 328 L CB -0.146 41.953 42.059 0.065 0.000 1.215 328 L HN 0.580 nan 8.230 nan 0.000 0.425 329 L N 4.091 125.381 121.223 0.112 0.000 2.464 329 L HA 0.282 4.621 4.340 -0.000 0.000 0.224 329 L C 1.360 178.258 176.870 0.047 0.000 1.219 329 L CA -0.564 54.326 54.840 0.083 0.000 0.831 329 L CB 0.169 42.310 42.059 0.137 0.000 1.284 329 L HN 0.583 nan 8.230 nan 0.000 0.522 330 K N 0.762 121.179 120.400 0.028 0.000 2.365 330 K HA -0.030 4.290 4.320 -0.000 0.000 0.197 330 K C 1.112 177.716 176.600 0.007 0.000 1.042 330 K CA 0.546 56.839 56.287 0.010 0.000 0.987 330 K CB -0.188 32.311 32.500 -0.003 0.000 0.779 330 K HN 0.579 nan 8.250 nan 0.000 0.484 331 N N 0.196 118.892 118.700 -0.007 0.000 2.398 331 N HA 0.001 4.741 4.740 -0.000 0.000 0.188 331 N C 1.158 176.647 175.510 -0.034 0.000 1.122 331 N CA 0.886 53.899 53.050 -0.062 0.000 0.866 331 N CB 0.503 38.885 38.487 -0.176 0.000 0.970 331 N HN 0.229 nan 8.380 nan 0.000 0.462 332 G N -0.644 108.180 108.800 0.039 0.000 2.317 332 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.227 332 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.227 332 G C -0.011 175.016 174.900 0.210 0.000 1.042 332 G CA 0.125 45.291 45.100 0.109 0.000 0.623 332 G HN 0.615 nan 8.290 nan 0.000 0.509 333 H N 0.679 119.795 119.070 0.077 0.000 2.822 333 H HA 0.497 5.053 4.556 -0.000 0.000 0.373 333 H C 0.604 175.992 175.328 0.101 0.000 1.223 333 H CA -0.029 56.072 56.048 0.089 0.000 1.436 333 H CB 0.442 30.268 29.762 0.107 0.000 1.439 333 H HN 0.210 nan 8.280 nan 0.000 0.618 334 R N 1.099 121.736 120.500 0.228 0.000 2.637 334 R HA 0.350 4.690 4.340 -0.000 0.000 0.291 334 R C -1.014 175.407 176.300 0.201 0.000 0.963 334 R CA -0.602 55.605 56.100 0.180 0.000 0.901 334 R CB 1.197 31.567 30.300 0.118 0.000 1.160 334 R HN 0.410 nan 8.270 nan 0.000 0.457 335 I N 4.389 125.096 120.570 0.229 0.000 2.411 335 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 335 I C -0.183 176.097 176.117 0.272 0.000 1.012 335 I CA -0.711 60.742 61.300 0.255 0.000 1.119 335 I CB 1.309 39.451 38.000 0.237 0.000 1.261 335 I HN 0.580 nan 8.210 nan 0.000 0.448 336 I N 6.361 127.060 120.570 0.214 0.000 2.322 336 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 336 I C 0.048 176.288 176.117 0.205 0.000 1.060 336 I CA -0.071 61.333 61.300 0.173 0.000 1.309 336 I CB 0.823 38.889 38.000 0.111 0.000 1.415 336 I HN 0.293 nan 8.210 nan 0.000 0.492 337 L N 7.850 129.214 121.223 0.234 0.000 2.309 337 L HA 0.539 4.879 4.340 -0.000 0.000 0.282 337 L C -0.731 176.226 176.870 0.144 0.000 1.036 337 L CA -0.716 54.264 54.840 0.234 0.000 0.806 337 L CB 1.560 43.830 42.059 0.351 0.000 1.220 337 L HN 0.525 nan 8.230 nan 0.000 0.429 338 L N 5.041 126.336 121.223 0.121 0.000 2.305 338 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 338 L C 0.930 177.833 176.870 0.055 0.000 1.013 338 L CA -0.433 54.447 54.840 0.067 0.000 0.819 338 L CB 1.539 43.635 42.059 0.062 0.000 1.227 338 L HN 0.894 nan 8.230 nan 0.000 0.417 339 A N 2.793 125.607 122.820 -0.010 0.000 2.826 339 A HA -0.228 4.092 4.320 -0.000 0.000 0.274 339 A C 0.775 178.416 177.584 0.096 0.000 1.443 339 A CA 1.144 53.154 52.037 -0.044 0.000 0.833 339 A CB -1.922 17.096 19.000 0.031 0.000 1.023 339 A HN 0.996 nan 8.150 nan 0.000 0.600 340 E N -3.675 116.588 120.200 0.104 0.000 2.360 340 E HA -0.216 4.134 4.350 -0.000 0.000 0.238 340 E C 1.294 178.000 176.600 0.176 0.000 1.186 340 E CA 1.069 57.573 56.400 0.173 0.000 0.719 340 E CB -2.309 27.530 29.700 0.232 0.000 1.236 340 E HN 2.538 nan 8.360 nan 0.000 0.386 341 G N -0.265 108.628 108.800 0.154 0.000 2.212 341 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.266 341 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.266 341 G C 0.528 175.501 174.900 0.122 0.000 0.978 341 G CA 0.801 45.984 45.100 0.137 0.000 0.632 341 G HN 0.351 nan 8.290 nan 0.000 0.537 342 R N -0.710 119.879 120.500 0.149 0.000 2.649 342 R HA 0.614 4.954 4.340 -0.000 0.000 0.270 342 R C 0.697 177.047 176.300 0.083 0.000 1.105 342 R CA -0.808 55.371 56.100 0.132 0.000 1.193 342 R CB 0.037 30.491 30.300 0.258 0.000 1.120 342 R HN 0.111 nan 8.270 nan 0.000 0.561 343 L N 1.638 122.875 121.223 0.023 0.000 2.700 343 L HA -0.128 4.212 4.340 -0.000 0.000 0.276 343 L C 1.328 178.205 176.870 0.012 0.000 1.200 343 L CA 0.829 55.656 54.840 -0.022 0.000 0.951 343 L CB 0.222 42.217 42.059 -0.106 0.000 1.226 343 L HN 0.535 nan 8.230 nan 0.000 0.489 344 V N 4.596 124.520 119.914 0.017 0.000 2.379 344 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 344 V C 2.042 178.145 176.094 0.014 0.000 1.044 344 V CA 1.821 64.137 62.300 0.026 0.000 1.036 344 V CB -0.305 31.541 31.823 0.039 0.000 0.664 344 V HN 1.129 nan 8.190 nan 0.000 0.453 345 N N 0.489 119.189 118.700 0.000 0.000 2.188 345 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 345 N C 1.684 177.179 175.510 -0.026 0.000 1.018 345 N CA 2.052 55.103 53.050 0.002 0.000 0.858 345 N CB -0.732 37.761 38.487 0.010 0.000 0.989 345 N HN 0.506 nan 8.380 nan 0.000 0.426 346 L N -0.490 120.686 121.223 -0.078 0.000 2.307 346 L HA 0.238 4.578 4.340 -0.000 0.000 0.211 346 L C 2.410 179.279 176.870 -0.001 0.000 1.099 346 L CA 0.739 55.521 54.840 -0.096 0.000 0.816 346 L CB -0.232 41.657 42.059 -0.284 0.000 0.952 346 L HN 0.332 nan 8.230 nan 0.000 0.455 347 G N -1.511 107.308 108.800 0.031 0.000 2.411 347 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.213 347 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.213 347 G C 1.312 176.227 174.900 0.024 0.000 1.166 347 G CA 0.672 45.824 45.100 0.087 0.000 0.802 347 G HN 0.397 nan 8.290 nan 0.000 0.533 348 C N 0.063 119.369 119.300 0.010 0.000 2.912 348 C HA 0.755 5.215 4.460 -0.000 0.000 0.274 348 C C 1.520 176.520 174.990 0.017 0.000 1.248 348 C CA -0.095 58.923 59.018 0.000 0.000 1.694 348 C CB -0.599 27.139 27.740 -0.002 0.000 2.024 348 C HN 0.574 nan 8.230 nan 0.000 0.605 349 A N -0.024 122.811 122.820 0.026 0.000 3.042 349 A HA 0.769 5.089 4.320 -0.000 0.000 0.229 349 A C 0.301 177.910 177.584 0.042 0.000 1.185 349 A CA -0.167 51.893 52.037 0.038 0.000 0.844 349 A CB 0.297 19.324 19.000 0.044 0.000 1.403 349 A HN 0.065 nan 8.150 nan 0.000 0.555 350 M N 0.534 120.167 119.600 0.054 0.000 2.404 350 M HA 0.285 4.765 4.480 -0.000 0.000 0.271 350 M C 0.897 177.224 176.300 0.044 0.000 1.128 350 M CA 0.955 56.292 55.300 0.061 0.000 0.982 350 M CB -0.738 31.913 32.600 0.085 0.000 1.445 350 M HN 1.393 nan 8.290 nan 0.000 0.495 351 G N 0.675 109.483 108.800 0.012 0.000 2.632 351 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.224 351 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.224 351 G C -0.541 174.399 174.900 0.066 0.000 1.341 351 G CA -0.642 44.432 45.100 -0.042 0.000 0.880 351 G HN 0.478 nan 8.290 nan 0.000 0.566 352 H N 1.394 120.468 119.070 0.007 0.000 2.757 352 H HA 0.440 4.996 4.556 -0.000 0.000 0.370 352 H C -1.528 173.813 175.328 0.022 0.000 1.172 352 H CA -0.487 55.571 56.048 0.016 0.000 1.426 352 H CB -0.024 29.734 29.762 -0.006 0.000 1.438 352 H HN 0.403 nan 8.280 nan 0.000 0.612 353 P HA 0.092 nan 4.420 nan 0.000 0.274 353 P C 0.632 177.996 177.300 0.107 0.000 1.237 353 P CA -0.226 62.948 63.100 0.124 0.000 0.793 353 P CB 0.777 32.546 31.700 0.115 0.000 0.977 354 S N 0.753 116.514 115.700 0.101 0.000 2.377 354 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 354 S C 1.567 176.222 174.600 0.092 0.000 1.042 354 S CA 1.469 59.717 58.200 0.080 0.000 1.086 354 S CB -1.388 61.873 63.200 0.103 0.000 0.995 354 S HN 0.525 nan 8.310 nan 0.000 0.428 355 F N 1.486 121.447 119.950 0.019 0.000 2.141 355 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 355 F C 2.364 178.156 175.800 -0.013 0.000 1.079 355 F CA 1.445 59.462 58.000 0.029 0.000 1.264 355 F CB -0.437 38.581 39.000 0.029 0.000 1.011 355 F HN 0.057 nan 8.300 nan 0.000 0.487 356 V N -0.414 119.538 119.914 0.063 0.000 2.535 356 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 356 V C 2.183 178.188 176.094 -0.148 0.000 1.045 356 V CA 1.320 63.600 62.300 -0.033 0.000 1.058 356 V CB -0.063 31.792 31.823 0.052 0.000 0.689 356 V HN 0.254 nan 8.190 nan 0.000 0.461 357 M N -0.074 119.424 119.600 -0.169 0.000 2.279 357 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 357 M C 2.455 178.475 176.300 -0.466 0.000 1.062 357 M CA 1.932 56.976 55.300 -0.427 0.000 1.099 357 M CB -1.646 30.633 32.600 -0.536 0.000 1.394 357 M HN 0.498 nan 8.290 nan 0.000 0.426 358 S N 0.350 115.894 115.700 -0.260 0.000 2.383 358 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 358 S C 1.729 176.281 174.600 -0.081 0.000 1.030 358 S CA 1.898 60.039 58.200 -0.099 0.000 1.002 358 S CB -0.153 63.016 63.200 -0.052 0.000 0.829 358 S HN 0.532 nan 8.310 nan 0.000 0.467 359 N N 0.943 119.444 118.700 -0.331 0.000 2.080 359 N HA -0.006 4.734 4.740 -0.000 0.000 0.189 359 N C 2.029 177.465 175.510 -0.123 0.000 1.036 359 N CA 1.762 54.585 53.050 -0.378 0.000 0.846 359 N CB -0.367 37.807 38.487 -0.523 0.000 1.015 359 N HN 0.381 nan 8.380 nan 0.000 0.423 360 S N 0.307 115.952 115.700 -0.092 0.000 2.348 360 S HA -0.071 4.398 4.470 -0.000 0.000 0.221 360 S C 1.516 176.259 174.600 0.240 0.000 1.033 360 S CA 0.879 59.107 58.200 0.046 0.000 1.010 360 S CB -0.486 62.724 63.200 0.017 0.000 0.891 360 S HN 0.232 nan 8.310 nan 0.000 0.442 361 F N 2.349 122.317 119.950 0.030 0.000 2.365 361 F HA -0.008 4.519 4.527 0.000 0.000 0.300 361 F C 2.638 178.453 175.800 0.024 0.000 1.090 361 F CA 0.324 58.344 58.000 0.034 0.000 1.408 361 F CB -1.905 37.111 39.000 0.028 0.000 1.060 361 F HN 0.182 nan 8.300 nan 0.000 0.534 362 T N -0.398 114.280 114.554 0.206 0.000 2.812 362 T HA -0.138 4.212 4.350 -0.000 0.000 0.264 362 T C 1.962 176.720 174.700 0.096 0.000 1.042 362 T CA 1.080 63.259 62.100 0.131 0.000 1.140 362 T CB -0.230 68.713 68.868 0.126 0.000 0.870 362 T HN 0.235 nan 8.240 nan 0.000 0.445 363 N N 0.837 119.592 118.700 0.091 0.000 2.149 363 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 363 N C 2.066 177.616 175.510 0.066 0.000 1.019 363 N CA 1.084 54.176 53.050 0.070 0.000 0.857 363 N CB -0.155 38.375 38.487 0.072 0.000 0.997 363 N HN 0.315 nan 8.380 nan 0.000 0.426 364 Q N 0.836 120.696 119.800 0.100 0.000 2.079 364 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 364 Q C 2.056 178.066 176.000 0.016 0.000 0.974 364 Q CA 0.992 56.833 55.803 0.064 0.000 0.840 364 Q CB -0.074 28.715 28.738 0.086 0.000 0.898 364 Q HN 0.106 nan 8.270 nan 0.000 0.430 365 V N 0.166 120.094 119.914 0.024 0.000 2.358 365 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 365 V C 2.193 178.265 176.094 -0.036 0.000 1.047 365 V CA 1.895 64.190 62.300 -0.008 0.000 1.035 365 V CB -0.608 31.223 31.823 0.014 0.000 0.658 365 V HN 0.430 nan 8.190 nan 0.000 0.452 366 M N 0.270 119.859 119.600 -0.018 0.000 2.106 366 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 366 M C 2.446 178.699 176.300 -0.077 0.000 1.068 366 M CA 2.299 57.570 55.300 -0.048 0.000 1.100 366 M CB -0.747 31.851 32.600 -0.003 0.000 1.351 366 M HN 0.403 nan 8.290 nan 0.000 0.404 367 A N 0.120 122.903 122.820 -0.061 0.000 1.865 367 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 367 A C 2.147 179.647 177.584 -0.140 0.000 1.191 367 A CA 1.496 53.467 52.037 -0.109 0.000 0.623 367 A CB -0.712 18.241 19.000 -0.079 0.000 0.826 367 A HN 0.489 nan 8.150 nan 0.000 0.444 368 Q N -0.406 119.336 119.800 -0.095 0.000 2.096 368 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 368 Q C 2.137 178.104 176.000 -0.056 0.000 0.982 368 Q CA 1.547 57.303 55.803 -0.079 0.000 0.850 368 Q CB -0.464 28.227 28.738 -0.079 0.000 0.901 368 Q HN 0.794 nan 8.270 nan 0.000 0.422 369 I N 0.867 121.378 120.570 -0.098 0.000 2.394 369 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 369 I C 2.232 178.231 176.117 -0.197 0.000 1.136 369 I CA 0.872 62.099 61.300 -0.122 0.000 1.425 369 I CB -0.123 37.741 38.000 -0.227 0.000 1.079 369 I HN 0.120 nan 8.210 nan 0.000 0.425 370 E N 0.386 120.453 120.200 -0.222 0.000 2.046 370 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 370 E C 2.240 178.750 176.600 -0.150 0.000 0.982 370 E CA 1.045 57.304 56.400 -0.235 0.000 0.800 370 E CB -0.226 29.374 29.700 -0.167 0.000 0.756 370 E HN 0.269 nan 8.360 nan 0.000 0.449 371 L N 0.148 121.227 121.223 -0.241 0.000 2.056 371 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 371 L C 2.046 178.963 176.870 0.077 0.000 1.078 371 L CA 1.354 56.114 54.840 -0.134 0.000 0.749 371 L CB -1.101 40.870 42.059 -0.147 0.000 0.901 371 L HN 0.388 nan 8.230 nan 0.000 0.433 372 W N -0.500 120.735 121.300 -0.109 0.000 2.905 372 W HA -0.057 4.602 4.660 -0.000 0.000 0.251 372 W C 0.921 177.420 176.519 -0.033 0.000 1.305 372 W CA 1.111 58.415 57.345 -0.069 0.000 1.465 372 W CB 0.388 29.796 29.460 -0.087 0.000 1.122 372 W HN 0.159 nan 8.180 nan 0.000 0.659 373 T N -1.497 113.035 114.554 -0.037 0.000 2.987 373 T HA 0.040 4.390 4.350 -0.000 0.000 0.248 373 T C -0.088 174.812 174.700 0.334 0.000 0.997 373 T CA 0.546 62.645 62.100 -0.002 0.000 1.013 373 T CB 0.014 68.872 68.868 -0.017 0.000 1.077 373 T HN -0.068 nan 8.240 nan 0.000 0.483 374 H N 0.726 119.811 119.070 0.024 0.000 2.502 374 H HA 0.322 4.878 4.556 -0.000 0.000 0.268 374 H C -1.869 173.512 175.328 0.090 0.000 1.177 374 H CA -3.042 53.032 56.048 0.044 0.000 0.961 374 H CB -0.323 29.487 29.762 0.081 0.000 1.737 374 H HN 0.176 nan 8.280 nan 0.000 0.569 375 P HA -0.227 nan 4.420 nan 0.000 0.219 375 P C 1.084 178.433 177.300 0.081 0.000 1.151 375 P CA 1.363 64.535 63.100 0.120 0.000 0.850 375 P CB 0.605 32.310 31.700 0.009 0.000 0.784 376 D N 0.091 120.502 120.400 0.018 0.000 2.144 376 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 376 D C 1.726 177.957 176.300 -0.115 0.000 0.984 376 D CA 1.147 55.122 54.000 -0.042 0.000 0.834 376 D CB -0.257 40.506 40.800 -0.063 0.000 0.955 376 D HN 0.398 nan 8.370 nan 0.000 0.465 377 K N -0.271 120.002 120.400 -0.213 0.000 2.432 377 K HA -0.068 4.252 4.320 -0.000 0.000 0.196 377 K C 0.060 176.165 176.600 -0.826 0.000 1.038 377 K CA 0.467 56.449 56.287 -0.508 0.000 0.986 377 K CB 0.055 32.163 32.500 -0.652 0.000 0.782 377 K HN 0.242 nan 8.250 nan 0.000 0.485 378 Y N 2.247 122.432 120.300 -0.191 0.000 2.805 378 Y HA 0.277 4.826 4.550 -0.000 0.000 0.339 378 Y C -2.440 173.421 175.900 -0.064 0.000 1.012 378 Y CA -2.839 55.047 58.100 -0.357 0.000 1.262 378 Y CB 1.002 39.304 38.460 -0.265 0.000 1.100 378 Y HN -0.017 nan 8.280 nan 0.000 0.559 379 P HA 0.124 nan 4.420 nan 0.000 0.279 379 P C 0.032 177.493 177.300 0.270 0.000 1.252 379 P CA -0.343 62.862 63.100 0.176 0.000 0.811 379 P CB 1.771 33.547 31.700 0.126 0.000 1.035 380 V N 1.590 121.598 119.914 0.158 0.000 2.678 380 V HA 0.282 4.402 4.120 -0.000 0.000 0.304 380 V C 1.312 177.451 176.094 0.076 0.000 1.086 380 V CA 2.339 64.710 62.300 0.117 0.000 1.246 380 V CB -0.878 30.987 31.823 0.071 0.000 0.861 380 V HN 1.150 nan 8.190 nan 0.000 0.491 381 G N 3.692 112.487 108.800 -0.007 0.000 2.356 381 G HA2 0.317 4.277 3.960 -0.000 0.000 0.266 381 G HA3 0.317 4.277 3.960 -0.000 0.000 0.266 381 G C -1.190 173.498 174.900 -0.354 0.000 1.312 381 G CA 0.016 45.015 45.100 -0.169 0.000 0.922 381 G HN 1.452 nan 8.290 nan 0.000 0.480 382 V N 1.052 120.650 119.914 -0.528 0.000 2.524 382 V HA 0.806 4.926 4.120 -0.000 0.000 0.297 382 V C -0.852 174.904 176.094 -0.564 0.000 1.035 382 V CA -0.525 61.468 62.300 -0.512 0.000 0.867 382 V CB 0.751 32.272 31.823 -0.504 0.000 1.004 382 V HN 1.057 nan 8.190 nan 0.000 0.426 383 H N 5.471 124.494 119.070 -0.079 0.000 2.676 383 H HA 0.742 5.298 4.556 -0.000 0.000 0.352 383 H C -0.920 174.344 175.328 -0.107 0.000 1.193 383 H CA -0.779 55.253 56.048 -0.027 0.000 1.243 383 H CB 1.145 31.040 29.762 0.223 0.000 1.751 383 H HN 0.582 nan 8.280 nan 0.000 0.567 384 F N 0.156 120.286 119.950 0.298 0.000 2.380 384 F HA 0.257 4.784 4.527 -0.000 0.000 0.321 384 F C 0.178 176.103 175.800 0.208 0.000 1.103 384 F CA -0.854 57.271 58.000 0.208 0.000 1.067 384 F CB 0.746 39.855 39.000 0.182 0.000 1.265 384 F HN 0.284 nan 8.300 nan 0.000 0.517 385 L N 3.907 125.353 121.223 0.372 0.000 2.326 385 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 385 L C -2.263 174.740 176.870 0.222 0.000 1.092 385 L CA -1.606 53.380 54.840 0.243 0.000 0.810 385 L CB 0.383 42.535 42.059 0.154 0.000 1.153 385 L HN 0.327 nan 8.230 nan 0.000 0.439 386 P HA -0.096 nan 4.420 nan 0.000 0.259 386 P C 0.052 177.411 177.300 0.099 0.000 1.163 386 P CA 0.367 63.551 63.100 0.141 0.000 0.760 386 P CB 0.379 32.153 31.700 0.123 0.000 0.762 387 K N 4.225 124.673 120.400 0.080 0.000 2.113 387 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 387 K C 1.561 178.182 176.600 0.036 0.000 1.047 387 K CA 1.513 57.830 56.287 0.051 0.000 0.928 387 K CB 0.006 32.531 32.500 0.042 0.000 0.716 387 K HN 0.285 nan 8.250 nan 0.000 0.446 388 K N 0.448 120.869 120.400 0.036 0.000 2.026 388 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 388 K C 2.167 178.786 176.600 0.032 0.000 1.048 388 K CA 1.309 57.611 56.287 0.024 0.000 0.929 388 K CB -0.126 32.388 32.500 0.024 0.000 0.713 388 K HN 0.227 nan 8.250 nan 0.000 0.439 389 L N 0.986 122.238 121.223 0.049 0.000 2.083 389 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 389 L C 2.345 179.236 176.870 0.035 0.000 1.083 389 L CA 1.148 56.018 54.840 0.049 0.000 0.752 389 L CB -0.605 41.490 42.059 0.061 0.000 0.899 389 L HN 0.285 nan 8.230 nan 0.000 0.433 390 D N 0.840 121.260 120.400 0.033 0.000 2.088 390 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 390 D C 1.846 178.131 176.300 -0.026 0.000 0.992 390 D CA 1.489 55.493 54.000 0.007 0.000 0.831 390 D CB -0.003 40.803 40.800 0.010 0.000 0.973 390 D HN 0.364 nan 8.370 nan 0.000 0.447 391 E N 0.028 120.216 120.200 -0.019 0.000 2.455 391 E HA -0.108 4.242 4.350 -0.000 0.000 0.202 391 E C 1.742 178.337 176.600 -0.008 0.000 1.045 391 E CA 0.581 56.967 56.400 -0.023 0.000 0.872 391 E CB -0.037 29.665 29.700 0.002 0.000 0.792 391 E HN 0.287 nan 8.360 nan 0.000 0.542 392 A N 0.902 123.725 122.820 0.004 0.000 1.975 392 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 392 A C 2.447 180.046 177.584 0.025 0.000 1.170 392 A CA 0.420 52.469 52.037 0.020 0.000 0.656 392 A CB -0.180 18.841 19.000 0.035 0.000 0.821 392 A HN 0.123 nan 8.150 nan 0.000 0.449 393 V N 0.221 120.143 119.914 0.014 0.000 2.261 393 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 393 V C 3.016 179.156 176.094 0.077 0.000 1.047 393 V CA 1.874 64.203 62.300 0.049 0.000 1.015 393 V CB -1.627 30.170 31.823 -0.044 0.000 0.642 393 V HN 0.542 nan 8.190 nan 0.000 0.446 394 A N -0.209 122.552 122.820 -0.099 0.000 1.873 394 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 394 A C 2.325 179.922 177.584 0.022 0.000 1.193 394 A CA 2.170 54.119 52.037 -0.146 0.000 0.629 394 A CB -0.703 18.193 19.000 -0.173 0.000 0.826 394 A HN 0.515 nan 8.150 nan 0.000 0.447 395 E N -0.006 120.210 120.200 0.027 0.000 2.160 395 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 395 E C 1.909 178.531 176.600 0.037 0.000 0.991 395 E CA 1.185 57.610 56.400 0.041 0.000 0.810 395 E CB -0.287 29.432 29.700 0.032 0.000 0.742 395 E HN 0.512 nan 8.360 nan 0.000 0.466 396 A N -0.496 122.339 122.820 0.025 0.000 2.252 396 A HA -0.050 4.270 4.320 -0.000 0.000 0.207 396 A C 0.768 178.200 177.584 -0.252 0.000 1.194 396 A CA 0.488 52.465 52.037 -0.099 0.000 0.809 396 A CB -0.397 18.508 19.000 -0.158 0.000 0.814 396 A HN 0.207 nan 8.150 nan 0.000 0.482 397 H N -2.401 116.646 119.070 -0.037 0.000 3.058 397 H HA 0.264 4.820 4.556 -0.000 0.000 0.266 397 H C 1.201 176.612 175.328 0.139 0.000 1.135 397 H CA -0.195 55.862 56.048 0.014 0.000 1.174 397 H CB 0.426 30.100 29.762 -0.147 0.000 1.581 397 H HN 0.289 nan 8.280 nan 0.000 0.553 398 L N 0.263 121.587 121.223 0.168 0.000 2.141 398 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 398 L C 2.476 179.406 176.870 0.101 0.000 1.094 398 L CA 1.769 56.688 54.840 0.132 0.000 0.763 398 L CB -0.885 41.227 42.059 0.088 0.000 0.908 398 L HN 0.435 nan 8.230 nan 0.000 0.437 399 G N -0.784 108.062 108.800 0.075 0.000 2.421 399 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.216 399 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.216 399 G C 1.712 176.648 174.900 0.060 0.000 1.171 399 G CA 0.907 46.037 45.100 0.050 0.000 0.775 399 G HN 0.378 nan 8.290 nan 0.000 0.543 400 K N 0.212 120.671 120.400 0.099 0.000 2.152 400 K HA 0.048 4.368 4.320 -0.000 0.000 0.206 400 K C 2.027 178.648 176.600 0.036 0.000 1.048 400 K CA 0.914 57.260 56.287 0.099 0.000 0.933 400 K CB -0.313 32.324 32.500 0.229 0.000 0.721 400 K HN 0.350 nan 8.250 nan 0.000 0.447 401 L N 0.660 121.913 121.223 0.050 0.000 2.611 401 L HA 0.088 4.428 4.340 -0.000 0.000 0.229 401 L C 0.477 177.343 176.870 -0.006 0.000 1.137 401 L CA -0.162 54.663 54.840 -0.025 0.000 0.901 401 L CB -0.470 41.586 42.059 -0.005 0.000 1.098 401 L HN 0.393 nan 8.230 nan 0.000 0.456 402 N N 0.803 119.510 118.700 0.013 0.000 2.741 402 N HA -0.165 4.574 4.740 -0.000 0.000 0.250 402 N C -0.290 175.229 175.510 0.016 0.000 1.115 402 N CA 0.281 53.337 53.050 0.009 0.000 0.724 402 N CB -0.792 37.691 38.487 -0.005 0.000 1.090 402 N HN 0.073 nan 8.380 nan 0.000 0.558 403 V N 1.435 121.368 119.914 0.032 0.000 2.488 403 V HA 0.122 4.242 4.120 -0.000 0.000 0.277 403 V C 0.882 176.997 176.094 0.034 0.000 1.046 403 V CA 0.166 62.487 62.300 0.036 0.000 0.986 403 V CB 1.291 33.148 31.823 0.057 0.000 0.989 403 V HN 0.042 nan 8.190 nan 0.000 0.475 404 K N 5.227 125.643 120.400 0.027 0.000 2.347 404 K HA 0.396 4.716 4.320 -0.000 0.000 0.262 404 K C -0.728 175.889 176.600 0.027 0.000 1.052 404 K CA -0.789 55.513 56.287 0.024 0.000 0.946 404 K CB 1.103 33.613 32.500 0.016 0.000 1.220 404 K HN 0.326 nan 8.250 nan 0.000 0.450 405 L N 1.727 122.971 121.223 0.034 0.000 2.476 405 L HA 0.163 4.503 4.340 -0.000 0.000 0.264 405 L C 0.719 177.605 176.870 0.026 0.000 1.224 405 L CA 0.699 55.561 54.840 0.036 0.000 0.821 405 L CB 0.764 42.853 42.059 0.050 0.000 1.101 405 L HN 0.561 nan 8.230 nan 0.000 0.488 406 T N 2.442 117.007 114.554 0.018 0.000 2.936 406 T HA 0.459 4.809 4.350 -0.000 0.000 0.282 406 T C -0.249 174.461 174.700 0.016 0.000 1.003 406 T CA -0.749 61.356 62.100 0.008 0.000 1.005 406 T CB 1.358 70.219 68.868 -0.011 0.000 1.097 406 T HN 0.276 nan 8.240 nan 0.000 0.532 407 K N 1.473 121.882 120.400 0.015 0.000 2.443 407 K HA 0.426 4.746 4.320 -0.000 0.000 0.252 407 K C -1.141 175.472 176.600 0.022 0.000 0.933 407 K CA -0.780 55.527 56.287 0.033 0.000 0.792 407 K CB 1.987 34.511 32.500 0.039 0.000 1.185 407 K HN 0.226 nan 8.250 nan 0.000 0.425 408 L N 1.868 123.113 121.223 0.037 0.000 2.473 408 L HA 0.189 4.529 4.340 -0.000 0.000 0.268 408 L C 1.049 177.944 176.870 0.041 0.000 1.215 408 L CA 0.501 55.359 54.840 0.030 0.000 0.823 408 L CB 0.543 42.639 42.059 0.062 0.000 1.099 408 L HN 0.743 nan 8.230 nan 0.000 0.483 409 T N -2.322 112.250 114.554 0.030 0.000 2.944 409 T HA 0.277 4.627 4.350 -0.000 0.000 0.284 409 T C 0.914 175.641 174.700 0.044 0.000 1.010 409 T CA -0.738 61.380 62.100 0.030 0.000 1.025 409 T CB 1.267 70.144 68.868 0.014 0.000 1.079 409 T HN 0.483 nan 8.240 nan 0.000 0.516 410 E N 0.702 120.927 120.200 0.041 0.000 2.114 410 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 410 E C 1.890 178.523 176.600 0.055 0.000 1.008 410 E CA 1.645 58.074 56.400 0.047 0.000 0.810 410 E CB -0.250 29.472 29.700 0.037 0.000 0.739 410 E HN 0.847 nan 8.360 nan 0.000 0.456 411 K N 0.424 120.851 120.400 0.045 0.000 2.032 411 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 411 K C 2.194 178.840 176.600 0.078 0.000 1.048 411 K CA 1.820 58.139 56.287 0.052 0.000 0.927 411 K CB -0.012 32.503 32.500 0.025 0.000 0.712 411 K HN 0.113 nan 8.250 nan 0.000 0.441 412 Q N -0.127 119.707 119.800 0.057 0.000 1.965 412 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 412 Q C 2.308 178.389 176.000 0.134 0.000 0.981 412 Q CA 1.294 57.142 55.803 0.074 0.000 0.834 412 Q CB -0.344 28.406 28.738 0.020 0.000 0.900 412 Q HN 0.451 nan 8.270 nan 0.000 0.426 413 A N 0.942 123.830 122.820 0.114 0.000 2.054 413 A HA -0.340 3.980 4.320 -0.000 0.000 0.223 413 A C 1.975 179.637 177.584 0.130 0.000 1.169 413 A CA 2.088 54.210 52.037 0.142 0.000 0.655 413 A CB -0.532 18.545 19.000 0.130 0.000 0.812 413 A HN 0.371 nan 8.150 nan 0.000 0.462 414 Q N -2.442 117.431 119.800 0.121 0.000 2.008 414 Q HA -0.063 4.277 4.340 -0.000 0.000 0.196 414 Q C 1.890 177.966 176.000 0.126 0.000 0.973 414 Q CA 1.431 57.297 55.803 0.105 0.000 0.826 414 Q CB -0.390 28.404 28.738 0.094 0.000 0.894 414 Q HN 0.696 nan 8.270 nan 0.000 0.439 415 Y N 0.967 121.283 120.300 0.026 0.000 2.029 415 Y HA -0.377 4.173 4.550 -0.000 0.000 0.269 415 Y C 1.707 177.622 175.900 0.026 0.000 1.201 415 Y CA 2.244 60.356 58.100 0.021 0.000 1.115 415 Y CB -0.368 38.100 38.460 0.013 0.000 0.945 415 Y HN 0.116 nan 8.280 nan 0.000 0.497 416 L N -1.806 119.510 121.223 0.156 0.000 2.056 416 L HA -0.001 4.338 4.340 -0.000 0.000 0.207 416 L C 2.141 179.032 176.870 0.035 0.000 1.078 416 L CA 1.157 56.041 54.840 0.073 0.000 0.749 416 L CB -0.846 41.292 42.059 0.133 0.000 0.901 416 L HN 0.545 nan 8.230 nan 0.000 0.433 417 G N -1.218 107.622 108.800 0.067 0.000 2.168 417 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.197 417 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.197 417 G C 0.252 175.199 174.900 0.078 0.000 0.997 417 G CA -0.068 45.062 45.100 0.050 0.000 0.658 417 G HN 0.083 nan 8.290 nan 0.000 0.513 418 M N 0.169 119.854 119.600 0.140 0.000 2.369 418 M HA 0.519 4.999 4.480 -0.000 0.000 0.291 418 M C -2.654 173.733 176.300 0.146 0.000 1.178 418 M CA -2.279 53.132 55.300 0.184 0.000 0.996 418 M CB 0.128 33.015 32.600 0.479 0.000 1.472 418 M HN -0.037 nan 8.290 nan 0.000 0.496 419 P HA 0.288 nan 4.420 nan 0.000 0.292 419 P C 0.725 178.079 177.300 0.090 0.000 1.326 419 P CA -0.350 62.749 63.100 -0.002 0.000 0.787 419 P CB 0.641 32.273 31.700 -0.114 0.000 0.903 420 I N 3.560 124.213 120.570 0.139 0.000 2.285 420 I HA -0.367 3.803 4.170 -0.000 0.000 0.253 420 I C 0.764 176.990 176.117 0.181 0.000 1.104 420 I CA 2.187 63.594 61.300 0.179 0.000 1.372 420 I CB -0.137 37.924 38.000 0.101 0.000 1.057 420 I HN 0.285 nan 8.210 nan 0.000 0.431 421 N N -0.461 118.283 118.700 0.074 0.000 2.210 421 N HA 0.238 4.978 4.740 -0.000 0.000 0.203 421 N C 0.449 175.912 175.510 -0.078 0.000 1.175 421 N CA 0.589 53.661 53.050 0.037 0.000 0.894 421 N CB 0.488 38.986 38.487 0.020 0.000 1.041 421 N HN 0.380 nan 8.380 nan 0.000 0.506 422 G N 0.552 109.232 108.800 -0.200 0.000 2.557 422 G HA2 0.494 4.454 3.960 -0.000 0.000 0.302 422 G HA3 0.494 4.454 3.960 -0.000 0.000 0.302 422 G C -2.714 171.661 174.900 -0.875 0.000 1.311 422 G CA -1.252 43.634 45.100 -0.356 0.000 1.030 422 G HN -0.124 nan 8.290 nan 0.000 0.509 423 P HA 0.265 nan 4.420 nan 0.000 0.271 423 P C -0.603 176.230 177.300 -0.778 0.000 1.218 423 P CA 0.009 62.654 63.100 -0.758 0.000 0.780 423 P CB 0.368 31.894 31.700 -0.290 0.000 0.901 424 F N -1.094 118.831 119.950 -0.042 0.000 2.925 424 F HA 0.410 4.937 4.527 0.000 0.000 0.355 424 F C 0.740 176.479 175.800 -0.101 0.000 1.073 424 F CA -0.564 57.406 58.000 -0.051 0.000 1.127 424 F CB 0.221 39.200 39.000 -0.034 0.000 1.123 424 F HN 0.046 nan 8.300 nan 0.000 0.551 425 K N 4.972 125.426 120.400 0.090 0.000 2.285 425 K HA 0.316 4.636 4.320 -0.000 0.000 0.286 425 K C -2.425 174.104 176.600 -0.118 0.000 1.072 425 K CA -2.290 53.923 56.287 -0.123 0.000 0.913 425 K CB 0.643 32.994 32.500 -0.248 0.000 1.067 425 K HN -0.133 nan 8.250 nan 0.000 0.479 426 P HA 0.093 nan 4.420 nan 0.000 0.272 426 P C -0.774 176.379 177.300 -0.246 0.000 1.240 426 P CA -0.207 62.696 63.100 -0.329 0.000 0.791 426 P CB 0.754 31.965 31.700 -0.815 0.000 0.978 427 D N -1.028 119.311 120.400 -0.101 0.000 2.363 427 D HA -0.087 4.553 4.640 -0.000 0.000 0.226 427 D C 1.208 177.636 176.300 0.212 0.000 1.020 427 D CA 0.861 54.917 54.000 0.093 0.000 0.892 427 D CB -0.452 40.426 40.800 0.130 0.000 0.900 427 D HN 0.449 nan 8.370 nan 0.000 0.531 428 H N -0.782 118.339 119.070 0.086 0.000 2.512 428 H HA 0.017 4.573 4.556 -0.000 0.000 0.279 428 H C 0.237 175.601 175.328 0.060 0.000 0.999 428 H CA -0.198 55.883 56.048 0.054 0.000 1.283 428 H CB -1.186 28.597 29.762 0.035 0.000 1.421 428 H HN 0.208 nan 8.280 nan 0.000 0.554 429 Y N 2.416 122.665 120.300 -0.084 0.000 2.895 429 Y HA -0.134 4.416 4.550 0.000 0.000 0.334 429 Y C 1.566 177.417 175.900 -0.081 0.000 1.261 429 Y CA 0.727 58.711 58.100 -0.193 0.000 1.560 429 Y CB 0.395 38.636 38.460 -0.365 0.000 1.253 429 Y HN 0.013 nan 8.280 nan 0.000 0.582 430 R N 2.693 123.100 120.500 -0.155 0.000 2.316 430 R HA 0.112 4.452 4.340 -0.000 0.000 0.201 430 R C -0.723 175.701 176.300 0.205 0.000 0.888 430 R CA -0.025 56.105 56.100 0.051 0.000 1.041 430 R CB 0.235 30.523 30.300 -0.020 0.000 1.115 430 R HN 0.836 nan 8.270 nan 0.000 0.559 431 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 431 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 431 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 431 Y CB 0.000 38.572 38.460 0.187 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758