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 1fiu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQPLFTQERR IFHKKLLDGN ILATNNRGVV SNADGSNTRS FNIAKGIADL DATA SEQUENCE LHSETVSERL PGQTSGNAFE AICSEFVQSA FEKLQHIRPG DWNVKQVGSR DATA SEQUENCE NRLEIARYQQ YAHLTALAKA AEENPELAAA LGSDYTITPD IIVTRNLIAD DATA SEQUENCE AEINRNEFLV DENIATYASL RAGNGNMPLL HASISCKWTI RSDRAQNARS DATA SEQUENCE EGLNLVRNRK GRLPHIVVVT AEPTPSRISS IALGTGEIDC VYHFALYELE DATA SEQUENCE QILQSLNYED ALDLFYIMVN GKRLKDISDL PLDLAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 Q N 3.660 123.478 119.800 0.031 0.000 2.293 2 Q HA 0.511 4.851 4.340 0.000 0.000 0.251 2 Q C -2.373 173.651 176.000 0.040 0.000 0.930 2 Q CA -1.413 54.415 55.803 0.042 0.000 0.893 2 Q CB 0.693 29.467 28.738 0.061 0.000 1.215 2 Q HN 0.418 nan 8.270 nan 0.000 0.425 3 P HA -0.024 nan 4.420 nan 0.000 0.267 3 P C 0.722 178.053 177.300 0.051 0.000 1.201 3 P CA 0.142 63.254 63.100 0.021 0.000 0.775 3 P CB 0.573 32.292 31.700 0.033 0.000 0.854 4 L N 1.046 122.270 121.223 0.001 0.000 2.191 4 L HA -0.140 4.200 4.340 0.000 0.000 0.212 4 L C 2.130 179.150 176.870 0.249 0.000 1.103 4 L CA 1.459 56.338 54.840 0.065 0.000 0.769 4 L CB -0.537 41.517 42.059 -0.009 0.000 0.908 4 L HN 0.495 nan 8.230 nan 0.000 0.438 5 F N -0.259 119.728 119.950 0.061 0.000 2.259 5 F HA -0.164 4.363 4.527 0.000 0.000 0.298 5 F C 2.564 178.445 175.800 0.136 0.000 1.088 5 F CA 0.665 58.720 58.000 0.092 0.000 1.358 5 F CB -0.153 38.899 39.000 0.087 0.000 1.040 5 F HN 0.072 nan 8.300 nan 0.000 0.505 6 T N -0.516 114.221 114.554 0.304 0.000 2.821 6 T HA -0.194 4.156 4.350 0.000 0.000 0.267 6 T C 1.735 176.552 174.700 0.195 0.000 1.046 6 T CA 1.092 63.326 62.100 0.224 0.000 1.139 6 T CB -0.267 68.701 68.868 0.167 0.000 0.871 6 T HN 0.318 nan 8.240 nan 0.000 0.454 7 Q N 0.332 120.243 119.800 0.184 0.000 2.119 7 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 7 Q C 2.453 178.567 176.000 0.190 0.000 0.972 7 Q CA 0.846 56.745 55.803 0.160 0.000 0.847 7 Q CB -0.004 28.811 28.738 0.129 0.000 0.903 7 Q HN 0.427 nan 8.270 nan 0.000 0.433 8 E N 0.638 120.985 120.200 0.245 0.000 2.072 8 E HA -0.177 4.173 4.350 0.000 0.000 0.191 8 E C 1.867 178.680 176.600 0.354 0.000 0.985 8 E CA 0.800 57.380 56.400 0.300 0.000 0.801 8 E CB -0.147 29.721 29.700 0.280 0.000 0.750 8 E HN 0.260 nan 8.360 nan 0.000 0.452 9 R N 0.907 121.558 120.500 0.252 0.000 2.096 9 R HA -0.091 4.249 4.340 0.000 0.000 0.235 9 R C 2.325 178.597 176.300 -0.048 0.000 1.127 9 R CA 1.240 57.322 56.100 -0.031 0.000 0.968 9 R CB 0.055 30.327 30.300 -0.047 0.000 0.861 9 R HN 0.040 nan 8.270 nan 0.000 0.440 10 R N -0.018 120.540 120.500 0.095 0.000 2.075 10 R HA -0.051 4.289 4.340 0.000 0.000 0.232 10 R C 2.344 178.743 176.300 0.165 0.000 1.126 10 R CA 1.463 57.651 56.100 0.147 0.000 0.963 10 R CB -0.284 30.112 30.300 0.160 0.000 0.858 10 R HN 0.283 nan 8.270 nan 0.000 0.435 11 I N 0.302 120.976 120.570 0.174 0.000 2.226 11 I HA -0.292 3.878 4.170 0.000 0.000 0.245 11 I C 2.229 178.464 176.117 0.197 0.000 1.100 11 I CA 1.166 62.570 61.300 0.174 0.000 1.374 11 I CB -0.288 37.821 38.000 0.181 0.000 1.057 11 I HN 0.091 nan 8.210 nan 0.000 0.413 12 F N 1.747 121.724 119.950 0.044 0.000 2.046 12 F HA -0.301 4.226 4.527 0.000 0.000 0.297 12 F C 2.532 178.386 175.800 0.090 0.000 1.123 12 F CA 2.038 60.034 58.000 -0.008 0.000 1.199 12 F CB -0.819 38.001 39.000 -0.301 0.000 0.972 12 F HN 0.094 nan 8.300 nan 0.000 0.474 13 H N -0.275 118.787 119.070 -0.013 0.000 2.352 13 H HA -0.141 4.415 4.556 0.000 0.000 0.299 13 H C 2.210 177.514 175.328 -0.039 0.000 1.097 13 H CA 1.423 57.422 56.048 -0.082 0.000 1.311 13 H CB -0.126 29.657 29.762 0.035 0.000 1.377 13 H HN 0.266 nan 8.280 nan 0.000 0.504 14 K N 0.822 121.311 120.400 0.148 0.000 2.152 14 K HA -0.136 4.184 4.320 0.000 0.000 0.206 14 K C 2.014 178.641 176.600 0.045 0.000 1.048 14 K CA 1.138 57.481 56.287 0.094 0.000 0.933 14 K CB 0.059 32.617 32.500 0.097 0.000 0.721 14 K HN 0.291 nan 8.250 nan 0.000 0.447 15 K N 0.645 121.059 120.400 0.023 0.000 2.097 15 K HA -0.063 4.257 4.320 0.000 0.000 0.205 15 K C 2.059 178.634 176.600 -0.042 0.000 1.050 15 K CA 0.904 57.188 56.287 -0.004 0.000 0.938 15 K CB -0.050 32.452 32.500 0.003 0.000 0.718 15 K HN 0.093 nan 8.250 nan 0.000 0.442 16 L N 0.836 122.015 121.223 -0.073 0.000 2.093 16 L HA -0.178 4.162 4.340 0.000 0.000 0.208 16 L C 2.269 179.118 176.870 -0.035 0.000 1.085 16 L CA 1.055 55.852 54.840 -0.072 0.000 0.755 16 L CB -0.374 41.671 42.059 -0.023 0.000 0.904 16 L HN 0.158 nan 8.230 nan 0.000 0.435 17 L N -0.745 120.481 121.223 0.005 0.000 2.044 17 L HA -0.163 4.177 4.340 0.000 0.000 0.205 17 L C 2.175 179.045 176.870 -0.001 0.000 1.075 17 L CA 0.911 55.760 54.840 0.014 0.000 0.747 17 L CB -0.602 41.479 42.059 0.036 0.000 0.903 17 L HN 0.222 nan 8.230 nan 0.000 0.435 18 D N 0.309 120.710 120.400 0.002 0.000 2.218 18 D HA -0.127 4.513 4.640 0.000 0.000 0.204 18 D C 1.961 178.250 176.300 -0.019 0.000 0.976 18 D CA 1.438 55.437 54.000 -0.002 0.000 0.853 18 D CB -0.208 40.596 40.800 0.007 0.000 0.939 18 D HN 0.366 nan 8.370 nan 0.000 0.481 19 G N -0.280 108.498 108.800 -0.037 0.000 3.141 19 G HA2 -0.067 3.893 3.960 0.000 0.000 0.218 19 G HA3 -0.067 3.893 3.960 0.000 0.000 0.218 19 G C 0.387 175.243 174.900 -0.073 0.000 1.170 19 G CA -0.147 44.919 45.100 -0.057 0.000 0.769 19 G HN 0.291 nan 8.290 nan 0.000 0.546 20 N N -0.598 118.067 118.700 -0.059 0.000 2.741 20 N HA -0.190 4.550 4.740 0.000 0.000 0.251 20 N C 1.225 176.672 175.510 -0.106 0.000 1.112 20 N CA 0.251 53.266 53.050 -0.059 0.000 0.750 20 N CB -0.498 37.960 38.487 -0.048 0.000 1.119 20 N HN 0.225 nan 8.380 nan 0.000 0.561 21 I N -0.092 120.378 120.570 -0.167 0.000 2.202 21 I HA -0.065 4.105 4.170 0.000 0.000 0.242 21 I C 1.170 177.141 176.117 -0.243 0.000 1.091 21 I CA 1.224 62.312 61.300 -0.353 0.000 1.368 21 I CB -0.723 36.979 38.000 -0.497 0.000 1.058 21 I HN 0.199 nan 8.210 nan 0.000 0.410 22 L N 1.137 122.333 121.223 -0.045 0.000 2.262 22 L HA 0.688 5.028 4.340 0.000 0.000 0.288 22 L C -0.265 176.644 176.870 0.064 0.000 1.035 22 L CA -0.012 54.919 54.840 0.151 0.000 0.820 22 L CB 0.607 42.811 42.059 0.241 0.000 1.204 22 L HN 0.204 nan 8.230 nan 0.000 0.424 23 A N 2.782 125.634 122.820 0.055 0.000 2.529 23 A HA 0.892 5.212 4.320 0.000 0.000 0.296 23 A C -0.958 176.631 177.584 0.008 0.000 1.205 23 A CA -0.556 51.493 52.037 0.020 0.000 0.671 23 A CB 1.372 20.374 19.000 0.003 0.000 1.301 23 A HN 0.460 nan 8.150 nan 0.000 0.450 24 T N 1.851 116.402 114.554 -0.005 0.000 2.861 24 T HA 0.536 4.886 4.350 0.000 0.000 0.287 24 T C -0.259 174.439 174.700 -0.004 0.000 1.003 24 T CA -0.637 61.450 62.100 -0.022 0.000 0.977 24 T CB 1.226 70.070 68.868 -0.039 0.000 0.996 24 T HN 0.920 nan 8.240 nan 0.000 0.448 25 N N 1.405 120.109 118.700 0.006 0.000 2.405 25 N HA 0.122 4.862 4.740 0.000 0.000 0.269 25 N C 0.736 176.263 175.510 0.029 0.000 1.249 25 N CA -0.777 52.285 53.050 0.020 0.000 0.974 25 N CB 0.090 38.595 38.487 0.030 0.000 1.204 25 N HN 0.536 nan 8.380 nan 0.000 0.565 26 N N -1.275 117.443 118.700 0.030 0.000 2.571 26 N HA -0.059 4.681 4.740 0.000 0.000 0.189 26 N C 0.349 175.889 175.510 0.050 0.000 1.154 26 N CA 0.540 53.610 53.050 0.034 0.000 0.907 26 N CB 0.001 38.503 38.487 0.025 0.000 0.977 26 N HN 0.454 nan 8.380 nan 0.000 0.449 27 R N -1.024 119.518 120.500 0.070 0.000 2.397 27 R HA 0.348 4.688 4.340 0.000 0.000 0.241 27 R C 1.022 177.429 176.300 0.179 0.000 0.914 27 R CA 0.506 56.667 56.100 0.101 0.000 1.071 27 R CB 0.198 30.556 30.300 0.097 0.000 1.116 27 R HN 0.317 nan 8.270 nan 0.000 0.524 28 G N -0.282 108.599 108.800 0.136 0.000 2.157 28 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 28 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 28 G C -0.108 174.775 174.900 -0.028 0.000 0.979 28 G CA 0.104 45.282 45.100 0.130 0.000 0.650 28 G HN 0.127 nan 8.290 nan 0.000 0.529 29 V N 1.635 121.592 119.914 0.071 0.000 2.432 29 V HA 0.473 4.593 4.120 0.000 0.000 0.271 29 V C 1.154 177.181 176.094 -0.112 0.000 1.046 29 V CA -0.675 61.604 62.300 -0.035 0.000 0.945 29 V CB 1.548 33.459 31.823 0.147 0.000 0.992 29 V HN 0.255 nan 8.190 nan 0.000 0.471 30 V N 4.980 124.763 119.914 -0.219 0.000 2.686 30 V HA 0.069 4.189 4.120 0.000 0.000 0.295 30 V C 1.567 177.637 176.094 -0.041 0.000 1.055 30 V CA 0.597 62.825 62.300 -0.121 0.000 1.050 30 V CB 1.565 33.296 31.823 -0.154 0.000 0.984 30 V HN 1.120 nan 8.190 nan 0.000 0.482 31 S N 2.574 118.294 115.700 0.033 0.000 2.537 31 S HA -0.138 4.332 4.470 0.000 0.000 0.240 31 S C 1.080 175.784 174.600 0.173 0.000 0.981 31 S CA 1.081 59.353 58.200 0.120 0.000 0.948 31 S CB -0.513 62.783 63.200 0.161 0.000 0.759 31 S HN 0.950 nan 8.310 nan 0.000 0.531 32 N N 1.359 120.031 118.700 -0.046 0.000 2.203 32 N HA 0.354 5.094 4.740 0.000 0.000 0.207 32 N C 0.130 175.468 175.510 -0.287 0.000 1.130 32 N CA 0.174 52.973 53.050 -0.418 0.000 0.861 32 N CB -0.023 37.839 38.487 -1.041 0.000 1.005 32 N HN 0.453 nan 8.380 nan 0.000 0.507 33 A N 0.272 123.012 122.820 -0.132 0.000 2.252 33 A HA 0.398 4.718 4.320 0.000 0.000 0.305 33 A C -0.582 176.988 177.584 -0.024 0.000 1.097 33 A CA -0.449 51.543 52.037 -0.075 0.000 0.849 33 A CB 0.466 19.436 19.000 -0.050 0.000 1.142 33 A HN 0.190 nan 8.150 nan 0.000 0.499 34 D N 0.594 121.000 120.400 0.009 0.000 2.454 34 D HA 0.373 5.013 4.640 0.000 0.000 0.225 34 D C 1.291 177.640 176.300 0.081 0.000 1.081 34 D CA 0.270 54.286 54.000 0.026 0.000 0.864 34 D CB 0.716 41.521 40.800 0.009 0.000 1.040 34 D HN 0.485 nan 8.370 nan 0.000 0.517 35 G N 2.315 111.176 108.800 0.102 0.000 2.499 35 G HA2 -0.270 3.690 3.960 0.000 0.000 0.221 35 G HA3 -0.270 3.690 3.960 0.000 0.000 0.221 35 G C 1.311 176.265 174.900 0.090 0.000 1.109 35 G CA 1.141 46.339 45.100 0.164 0.000 0.749 35 G HN 0.541 nan 8.290 nan 0.000 0.568 36 S N -0.677 115.049 115.700 0.044 0.000 2.562 36 S HA 0.084 4.554 4.470 0.000 0.000 0.221 36 S C 0.860 175.458 174.600 -0.003 0.000 0.975 36 S CA -0.078 58.124 58.200 0.005 0.000 0.918 36 S CB 0.057 63.258 63.200 0.001 0.000 0.772 36 S HN 0.236 nan 8.310 nan 0.000 0.531 37 N N 1.408 120.124 118.700 0.026 0.000 2.476 37 N HA 0.294 5.034 4.740 0.000 0.000 0.257 37 N C 0.491 176.035 175.510 0.055 0.000 0.970 37 N CA -0.045 53.018 53.050 0.021 0.000 0.938 37 N CB 1.451 39.951 38.487 0.021 0.000 1.144 37 N HN 0.053 nan 8.380 nan 0.000 0.500 38 T N 3.138 117.697 114.554 0.009 0.000 2.699 38 T HA -0.109 4.241 4.350 0.000 0.000 0.268 38 T C 1.727 176.512 174.700 0.142 0.000 1.036 38 T CA 1.245 63.366 62.100 0.035 0.000 1.147 38 T CB 0.133 68.990 68.868 -0.018 0.000 0.862 38 T HN 0.488 nan 8.240 nan 0.000 0.446 39 R N 0.633 121.170 120.500 0.062 0.000 2.075 39 R HA -0.010 4.330 4.340 0.000 0.000 0.232 39 R C 2.959 179.371 176.300 0.187 0.000 1.126 39 R CA 1.327 57.489 56.100 0.104 0.000 0.963 39 R CB -0.611 29.583 30.300 -0.178 0.000 0.858 39 R HN 0.311 nan 8.270 nan 0.000 0.435 40 S N 0.646 116.415 115.700 0.115 0.000 2.356 40 S HA -0.176 4.294 4.470 0.000 0.000 0.223 40 S C 1.754 176.434 174.600 0.134 0.000 1.032 40 S CA 1.128 59.386 58.200 0.096 0.000 1.005 40 S CB -0.321 62.912 63.200 0.056 0.000 0.867 40 S HN 0.343 nan 8.310 nan 0.000 0.449 41 F N 2.951 122.913 119.950 0.020 0.000 2.091 41 F HA -0.184 4.343 4.527 0.000 0.000 0.299 41 F C 2.139 177.956 175.800 0.028 0.000 1.103 41 F CA 2.170 60.181 58.000 0.018 0.000 1.228 41 F CB -0.495 38.516 39.000 0.018 0.000 0.984 41 F HN 0.275 nan 8.300 nan 0.000 0.477 42 N N 0.817 119.713 118.700 0.327 0.000 2.142 42 N HA -0.140 4.600 4.740 0.000 0.000 0.186 42 N C 2.036 177.567 175.510 0.036 0.000 1.023 42 N CA 1.818 54.981 53.050 0.189 0.000 0.852 42 N CB -0.504 38.133 38.487 0.249 0.000 0.998 42 N HN 0.379 nan 8.380 nan 0.000 0.424 43 I N 1.262 121.876 120.570 0.074 0.000 2.179 43 I HA -0.231 3.939 4.170 0.000 0.000 0.242 43 I C 2.330 178.425 176.117 -0.036 0.000 1.088 43 I CA 1.061 62.365 61.300 0.006 0.000 1.357 43 I CB -0.304 37.728 38.000 0.052 0.000 1.051 43 I HN 0.053 nan 8.210 nan 0.000 0.409 44 A N 0.599 123.392 122.820 -0.046 0.000 1.933 44 A HA -0.276 4.044 4.320 0.000 0.000 0.218 44 A C 2.384 179.895 177.584 -0.122 0.000 1.175 44 A CA 2.027 54.017 52.037 -0.079 0.000 0.628 44 A CB -0.547 18.383 19.000 -0.117 0.000 0.814 44 A HN 0.385 nan 8.150 nan 0.000 0.444 45 K N -0.652 119.633 120.400 -0.193 0.000 2.057 45 K HA -0.081 4.239 4.320 0.000 0.000 0.206 45 K C 2.064 178.590 176.600 -0.123 0.000 1.050 45 K CA 1.356 57.523 56.287 -0.200 0.000 0.935 45 K CB -0.567 31.775 32.500 -0.263 0.000 0.715 45 K HN 0.359 nan 8.250 nan 0.000 0.439 46 G N 1.542 110.278 108.800 -0.106 0.000 2.446 46 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 46 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 46 G C 1.512 176.348 174.900 -0.107 0.000 1.168 46 G CA 1.114 46.153 45.100 -0.101 0.000 0.771 46 G HN 0.285 nan 8.290 nan 0.000 0.551 47 I N 1.368 121.880 120.570 -0.096 0.000 2.226 47 I HA -0.170 4.000 4.170 0.000 0.000 0.245 47 I C 3.308 179.351 176.117 -0.124 0.000 1.100 47 I CA 0.945 62.181 61.300 -0.108 0.000 1.374 47 I CB -0.252 37.719 38.000 -0.047 0.000 1.057 47 I HN 0.248 nan 8.210 nan 0.000 0.413 48 A N 0.509 123.278 122.820 -0.085 0.000 1.940 48 A HA -0.254 4.066 4.320 0.000 0.000 0.219 48 A C 1.935 179.460 177.584 -0.098 0.000 1.176 48 A CA 2.145 54.137 52.037 -0.075 0.000 0.631 48 A CB -0.584 18.381 19.000 -0.058 0.000 0.814 48 A HN 0.353 nan 8.150 nan 0.000 0.446 49 D N 0.024 120.364 120.400 -0.101 0.000 2.117 49 D HA -0.094 4.546 4.640 0.000 0.000 0.197 49 D C 1.864 178.044 176.300 -0.200 0.000 0.987 49 D CA 0.951 54.895 54.000 -0.095 0.000 0.829 49 D CB -0.346 40.413 40.800 -0.069 0.000 0.961 49 D HN 0.456 nan 8.370 nan 0.000 0.460 50 L N 0.205 121.292 121.223 -0.227 0.000 2.275 50 L HA -0.061 4.279 4.340 0.000 0.000 0.215 50 L C 1.964 178.560 176.870 -0.457 0.000 1.119 50 L CA 0.468 55.115 54.840 -0.322 0.000 0.790 50 L CB -0.109 41.830 42.059 -0.200 0.000 0.919 50 L HN 0.033 nan 8.230 nan 0.000 0.443 51 L N -1.342 119.674 121.223 -0.345 0.000 2.592 51 L HA 0.089 4.429 4.340 0.000 0.000 0.227 51 L C 0.270 177.054 176.870 -0.144 0.000 1.127 51 L CA -0.160 54.514 54.840 -0.275 0.000 0.884 51 L CB -0.339 41.543 42.059 -0.295 0.000 1.065 51 L HN 0.320 nan 8.230 nan 0.000 0.457 52 H N -0.712 118.341 119.070 -0.028 0.000 2.839 52 H HA -0.148 4.408 4.556 0.000 0.000 0.298 52 H C 0.835 176.157 175.328 -0.009 0.000 1.224 52 H CA 0.720 56.761 56.048 -0.011 0.000 1.144 52 H CB -1.641 28.123 29.762 0.004 0.000 1.372 52 H HN 0.296 nan 8.280 nan 0.000 0.408 53 S N -0.123 115.608 115.700 0.050 0.000 2.531 53 S HA 0.225 4.695 4.470 0.000 0.000 0.279 53 S C 1.189 175.810 174.600 0.035 0.000 1.305 53 S CA 0.095 58.316 58.200 0.035 0.000 1.058 53 S CB 0.828 64.032 63.200 0.008 0.000 0.899 53 S HN 0.509 nan 8.310 nan 0.000 0.493 54 E N 1.914 122.134 120.200 0.033 0.000 2.639 54 E HA 0.095 4.445 4.350 0.000 0.000 0.225 54 E C -0.368 176.241 176.600 0.015 0.000 0.921 54 E CA -0.043 56.371 56.400 0.024 0.000 1.184 54 E CB 0.814 30.531 29.700 0.028 0.000 1.160 54 E HN 0.530 nan 8.360 nan 0.000 0.547 55 T N 1.815 116.377 114.554 0.013 0.000 2.870 55 T HA 0.187 4.537 4.350 0.000 0.000 0.300 55 T C -0.028 174.675 174.700 0.005 0.000 0.989 55 T CA 0.042 62.147 62.100 0.008 0.000 1.139 55 T CB 1.483 70.354 68.868 0.006 0.000 0.920 55 T HN -0.193 nan 8.240 nan 0.000 0.537 56 V N 4.470 124.387 119.914 0.005 0.000 2.370 56 V HA 0.698 4.819 4.120 0.000 0.000 0.283 56 V C 0.087 176.183 176.094 0.003 0.000 1.023 56 V CA -0.506 61.797 62.300 0.005 0.000 0.857 56 V CB 0.976 32.804 31.823 0.008 0.000 0.985 56 V HN 1.133 nan 8.190 nan 0.000 0.443 57 S N 3.177 118.878 115.700 0.002 0.000 2.587 57 S HA 0.550 5.020 4.470 0.000 0.000 0.269 57 S C -1.195 173.406 174.600 0.002 0.000 1.154 57 S CA -1.107 57.093 58.200 -0.000 0.000 0.824 57 S CB 1.855 65.050 63.200 -0.007 0.000 1.118 57 S HN 0.456 nan 8.310 nan 0.000 0.462 58 E N 1.193 121.393 120.200 0.000 0.000 2.390 58 E HA 0.182 4.532 4.350 0.000 0.000 0.261 58 E C 0.350 176.949 176.600 -0.001 0.000 1.076 58 E CA -0.299 56.103 56.400 0.004 0.000 0.905 58 E CB 0.577 30.278 29.700 0.002 0.000 0.984 58 E HN 0.594 nan 8.360 nan 0.000 0.427 59 R N 2.154 122.659 120.500 0.008 0.000 2.640 59 R HA 0.027 4.367 4.340 0.000 0.000 0.270 59 R C 0.039 176.331 176.300 -0.014 0.000 1.024 59 R CA -0.116 55.989 56.100 0.009 0.000 1.085 59 R CB 0.234 30.552 30.300 0.030 0.000 0.963 59 R HN 0.386 nan 8.270 nan 0.000 0.426 60 L N 5.698 126.895 121.223 -0.044 0.000 2.453 60 L HA 0.308 4.648 4.340 0.000 0.000 0.261 60 L C -1.716 175.120 176.870 -0.056 0.000 1.179 60 L CA -2.125 52.675 54.840 -0.068 0.000 0.813 60 L CB 0.599 42.582 42.059 -0.126 0.000 1.110 60 L HN 0.575 nan 8.230 nan 0.000 0.466 61 P HA -0.013 nan 4.420 nan 0.000 0.267 61 P C 0.657 177.930 177.300 -0.046 0.000 1.200 61 P CA 0.098 63.177 63.100 -0.034 0.000 0.772 61 P CB 0.666 32.347 31.700 -0.032 0.000 0.855 62 G N 1.865 110.654 108.800 -0.018 0.000 2.450 62 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 62 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 62 G C 1.154 176.039 174.900 -0.025 0.000 1.130 62 G CA 0.695 45.790 45.100 -0.008 0.000 0.760 62 G HN 0.484 nan 8.290 nan 0.000 0.557 63 Q N 0.075 119.861 119.800 -0.024 0.000 2.119 63 Q HA -0.007 4.333 4.340 0.000 0.000 0.201 63 Q C 2.766 178.738 176.000 -0.046 0.000 0.972 63 Q CA 1.793 57.582 55.803 -0.023 0.000 0.847 63 Q CB -0.537 28.191 28.738 -0.017 0.000 0.903 63 Q HN 0.408 nan 8.270 nan 0.000 0.433 64 T N 0.156 114.668 114.554 -0.070 0.000 2.701 64 T HA -0.151 4.200 4.350 0.000 0.000 0.263 64 T C 2.045 176.648 174.700 -0.162 0.000 1.040 64 T CA 1.483 63.525 62.100 -0.098 0.000 1.147 64 T CB -0.431 68.379 68.868 -0.097 0.000 0.865 64 T HN 0.517 nan 8.240 nan 0.000 0.426 65 S N 1.482 117.033 115.700 -0.248 0.000 2.382 65 S HA -0.015 4.455 4.470 0.000 0.000 0.228 65 S C 2.399 176.800 174.600 -0.332 0.000 1.027 65 S CA 1.210 59.114 58.200 -0.494 0.000 0.991 65 S CB -1.195 61.512 63.200 -0.821 0.000 0.823 65 S HN 0.514 nan 8.310 nan 0.000 0.469 66 G N 2.592 111.315 108.800 -0.128 0.000 2.459 66 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 66 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 66 G C 1.491 176.422 174.900 0.051 0.000 1.183 66 G CA 0.928 46.047 45.100 0.032 0.000 0.776 66 G HN 0.620 nan 8.290 nan 0.000 0.552 67 N N 1.185 119.883 118.700 -0.004 0.000 2.142 67 N HA -0.080 4.660 4.740 0.000 0.000 0.186 67 N C 2.524 178.028 175.510 -0.010 0.000 1.023 67 N CA 1.321 54.370 53.050 -0.002 0.000 0.852 67 N CB -0.179 38.297 38.487 -0.019 0.000 0.998 67 N HN 0.240 nan 8.380 nan 0.000 0.424 68 A N 0.589 123.378 122.820 -0.051 0.000 1.902 68 A HA -0.126 4.194 4.320 0.000 0.000 0.217 68 A C 1.992 179.572 177.584 -0.006 0.000 1.181 68 A CA 0.834 52.833 52.037 -0.063 0.000 0.623 68 A CB -1.019 17.896 19.000 -0.142 0.000 0.818 68 A HN 0.448 nan 8.150 nan 0.000 0.443 69 F N 1.101 120.948 119.950 -0.172 0.000 2.134 69 F HA -0.141 4.386 4.527 0.000 0.000 0.299 69 F C 2.154 177.980 175.800 0.043 0.000 1.097 69 F CA 1.969 59.930 58.000 -0.066 0.000 1.264 69 F CB -0.403 38.607 39.000 0.017 0.000 1.001 69 F HN 0.391 nan 8.300 nan 0.000 0.479 70 E N 0.030 120.228 120.200 -0.003 0.000 2.051 70 E HA -0.226 4.124 4.350 0.000 0.000 0.192 70 E C 2.411 178.967 176.600 -0.074 0.000 0.991 70 E CA 1.182 57.537 56.400 -0.076 0.000 0.799 70 E CB -0.503 29.194 29.700 -0.004 0.000 0.748 70 E HN 0.458 nan 8.360 nan 0.000 0.449 71 A N 1.229 124.031 122.820 -0.031 0.000 1.883 71 A HA -0.197 4.123 4.320 0.000 0.000 0.217 71 A C 2.194 179.781 177.584 0.005 0.000 1.186 71 A CA 1.290 53.320 52.037 -0.013 0.000 0.624 71 A CB -0.665 18.331 19.000 -0.007 0.000 0.822 71 A HN 0.157 nan 8.150 nan 0.000 0.444 72 I N -0.797 119.776 120.570 0.005 0.000 2.315 72 I HA -0.293 3.877 4.170 0.000 0.000 0.248 72 I C 2.440 178.669 176.117 0.188 0.000 1.117 72 I CA 0.945 62.288 61.300 0.073 0.000 1.404 72 I CB -0.380 37.628 38.000 0.014 0.000 1.071 72 I HN 0.384 nan 8.210 nan 0.000 0.419 73 C N -0.447 118.886 119.300 0.054 0.000 2.440 73 C HA -0.140 4.320 4.460 0.000 0.000 0.278 73 C C 3.313 178.323 174.990 0.033 0.000 1.295 73 C CA 1.359 60.399 59.018 0.036 0.000 1.738 73 C CB -0.802 26.777 27.740 -0.268 0.000 1.987 73 C HN 0.539 nan 8.230 nan 0.000 0.492 74 S N 0.479 116.173 115.700 -0.010 0.000 2.356 74 S HA -0.186 4.285 4.470 0.000 0.000 0.223 74 S C 1.774 176.381 174.600 0.011 0.000 1.032 74 S CA 1.701 59.889 58.200 -0.019 0.000 1.005 74 S CB -0.292 62.896 63.200 -0.020 0.000 0.867 74 S HN 0.697 nan 8.310 nan 0.000 0.449 75 E N -0.321 119.914 120.200 0.059 0.000 2.110 75 E HA -0.144 4.206 4.350 0.000 0.000 0.193 75 E C 1.791 178.441 176.600 0.082 0.000 0.988 75 E CA 1.395 57.838 56.400 0.071 0.000 0.804 75 E CB -0.306 29.451 29.700 0.095 0.000 0.745 75 E HN 0.699 nan 8.360 nan 0.000 0.458 76 F N 1.365 121.313 119.950 -0.004 0.000 2.113 76 F HA -0.191 4.336 4.527 0.000 0.000 0.297 76 F C 2.096 177.808 175.800 -0.147 0.000 1.103 76 F CA 1.052 59.011 58.000 -0.067 0.000 1.248 76 F CB -0.329 38.575 39.000 -0.160 0.000 0.999 76 F HN -0.227 nan 8.300 nan 0.000 0.475 77 V N 0.939 120.684 119.914 -0.281 0.000 2.343 77 V HA -0.295 3.825 4.120 0.000 0.000 0.247 77 V C 2.547 178.467 176.094 -0.290 0.000 1.051 77 V CA 2.185 64.238 62.300 -0.411 0.000 1.036 77 V CB -0.847 30.819 31.823 -0.263 0.000 0.654 77 V HN 0.457 nan 8.190 nan 0.000 0.451 78 Q N 0.113 119.821 119.800 -0.152 0.000 2.050 78 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 78 Q C 2.566 178.529 176.000 -0.061 0.000 0.980 78 Q CA 2.479 58.249 55.803 -0.054 0.000 0.840 78 Q CB -0.478 28.253 28.738 -0.011 0.000 0.898 78 Q HN 0.606 nan 8.270 nan 0.000 0.424 79 S N -0.268 115.368 115.700 -0.108 0.000 2.356 79 S HA -0.091 4.379 4.470 0.000 0.000 0.223 79 S C 1.980 176.511 174.600 -0.116 0.000 1.032 79 S CA 1.522 59.672 58.200 -0.083 0.000 1.005 79 S CB -0.292 62.877 63.200 -0.052 0.000 0.867 79 S HN 0.481 nan 8.310 nan 0.000 0.449 80 A N 0.330 122.960 122.820 -0.317 0.000 1.897 80 A HA 0.093 4.413 4.320 0.000 0.000 0.215 80 A C 1.986 179.506 177.584 -0.107 0.000 1.181 80 A CA 1.342 53.192 52.037 -0.312 0.000 0.620 80 A CB -1.049 17.357 19.000 -0.991 0.000 0.821 80 A HN 0.647 nan 8.150 nan 0.000 0.443 81 F N 1.014 120.761 119.950 -0.338 0.000 2.234 81 F HA -0.089 4.438 4.527 0.000 0.000 0.299 81 F C 2.083 177.784 175.800 -0.165 0.000 1.087 81 F CA 1.661 59.493 58.000 -0.281 0.000 1.340 81 F CB -0.223 38.549 39.000 -0.380 0.000 1.031 81 F HN 0.469 nan 8.300 nan 0.000 0.500 82 E N 0.431 120.561 120.200 -0.117 0.000 2.209 82 E HA -0.242 4.108 4.350 0.000 0.000 0.196 82 E C 1.655 178.192 176.600 -0.105 0.000 0.993 82 E CA 1.252 57.583 56.400 -0.114 0.000 0.819 82 E CB -0.134 29.558 29.700 -0.013 0.000 0.745 82 E HN 0.424 nan 8.360 nan 0.000 0.477 83 K N -0.050 120.327 120.400 -0.040 0.000 2.525 83 K HA 0.045 4.365 4.320 0.000 0.000 0.192 83 K C 1.023 177.641 176.600 0.031 0.000 1.029 83 K CA 0.206 56.504 56.287 0.019 0.000 1.029 83 K CB 0.275 32.824 32.500 0.082 0.000 0.814 83 K HN 0.230 nan 8.250 nan 0.000 0.503 84 L N 0.827 121.966 121.223 -0.141 0.000 2.818 84 L HA 0.091 4.431 4.340 0.000 0.000 0.243 84 L C 1.424 178.095 176.870 -0.331 0.000 1.185 84 L CA -0.242 54.451 54.840 -0.244 0.000 0.988 84 L CB 0.166 42.040 42.059 -0.309 0.000 1.292 84 L HN 0.049 nan 8.230 nan 0.000 0.519 85 Q N 0.633 120.340 119.800 -0.156 0.000 2.248 85 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 85 Q C 1.979 177.979 176.000 -0.001 0.000 0.984 85 Q CA 1.532 57.299 55.803 -0.060 0.000 0.875 85 Q CB -0.208 28.543 28.738 0.021 0.000 0.910 85 Q HN 0.734 nan 8.270 nan 0.000 0.433 86 H N -1.541 117.497 119.070 -0.053 0.000 2.547 86 H HA 0.057 4.613 4.556 0.000 0.000 0.272 86 H C 1.438 176.759 175.328 -0.012 0.000 0.989 86 H CA 0.432 56.465 56.048 -0.025 0.000 1.214 86 H CB 0.192 29.936 29.762 -0.030 0.000 1.389 86 H HN 0.127 nan 8.280 nan 0.000 0.577 87 I N 0.179 120.441 120.570 -0.513 0.000 3.790 87 I HA 0.122 4.292 4.170 0.000 0.000 0.305 87 I C 0.478 176.518 176.117 -0.128 0.000 1.253 87 I CA 0.092 61.194 61.300 -0.330 0.000 1.355 87 I CB 0.115 37.867 38.000 -0.413 0.000 1.137 87 I HN 0.044 nan 8.210 nan 0.000 0.435 88 R N 1.955 122.382 120.500 -0.121 0.000 2.837 88 R HA 0.312 4.652 4.340 0.000 0.000 0.245 88 R C -2.813 173.591 176.300 0.174 0.000 1.712 88 R CA -1.560 54.560 56.100 0.034 0.000 1.539 88 R CB 0.561 30.851 30.300 -0.016 0.000 1.490 88 R HN -0.105 nan 8.270 nan 0.000 0.667 89 P HA 0.463 nan 4.420 nan 0.000 0.269 89 P C -0.185 177.234 177.300 0.197 0.000 1.215 89 P CA 0.269 63.476 63.100 0.179 0.000 0.780 89 P CB 1.442 33.188 31.700 0.075 0.000 0.898 90 G N 0.607 109.405 108.800 -0.002 0.000 2.336 90 G HA2 0.169 4.129 3.960 0.000 0.000 0.300 90 G HA3 0.169 4.129 3.960 0.000 0.000 0.300 90 G C -2.024 172.517 174.900 -0.599 0.000 1.375 90 G CA -0.597 44.183 45.100 -0.533 0.000 0.885 90 G HN 0.532 nan 8.290 nan 0.000 0.599 91 D N 0.293 120.308 120.400 -0.640 0.000 2.485 91 D HA 0.504 5.144 4.640 0.000 0.000 0.221 91 D C -0.664 175.415 176.300 -0.370 0.000 1.112 91 D CA -0.340 53.462 54.000 -0.330 0.000 0.911 91 D CB 0.069 40.750 40.800 -0.198 0.000 1.019 91 D HN 0.366 nan 8.370 nan 0.000 0.516 92 W N 2.235 123.552 121.300 0.029 0.000 2.449 92 W HA 0.430 5.090 4.660 0.000 0.000 0.331 92 W C 0.799 177.350 176.519 0.052 0.000 1.119 92 W CA -0.953 56.427 57.345 0.058 0.000 1.240 92 W CB 0.933 30.484 29.460 0.151 0.000 1.251 92 W HN 0.179 nan 8.180 nan 0.000 0.576 93 N N 0.945 119.820 118.700 0.293 0.000 2.258 93 N HA 0.605 5.345 4.740 0.000 0.000 0.299 93 N C -2.010 173.579 175.510 0.132 0.000 1.047 93 N CA -0.497 52.657 53.050 0.173 0.000 0.814 93 N CB 1.796 40.358 38.487 0.125 0.000 1.413 93 N HN 0.192 nan 8.380 nan 0.000 0.478 94 V N 3.240 123.204 119.914 0.083 0.000 2.444 94 V HA 0.461 4.581 4.120 0.000 0.000 0.294 94 V C -0.650 175.454 176.094 0.018 0.000 1.022 94 V CA -0.590 61.724 62.300 0.023 0.000 0.850 94 V CB 1.372 33.190 31.823 -0.008 0.000 0.992 94 V HN 0.740 nan 8.190 nan 0.000 0.426 95 K N 3.451 123.854 120.400 0.004 0.000 2.523 95 K HA 0.590 4.910 4.320 0.000 0.000 0.257 95 K C -0.996 175.605 176.600 0.001 0.000 0.932 95 K CA -0.873 55.421 56.287 0.013 0.000 0.812 95 K CB 2.424 34.947 32.500 0.037 0.000 1.326 95 K HN 0.549 nan 8.250 nan 0.000 0.433 96 Q N 2.764 122.566 119.800 0.003 0.000 2.293 96 Q HA 0.210 4.550 4.340 0.000 0.000 0.263 96 Q C -1.031 174.975 176.000 0.011 0.000 1.002 96 Q CA -0.680 55.122 55.803 -0.002 0.000 0.910 96 Q CB 1.025 29.761 28.738 -0.003 0.000 1.185 96 Q HN 0.503 nan 8.270 nan 0.000 0.401 97 V N 4.309 124.230 119.914 0.011 0.000 2.406 97 V HA 0.408 4.528 4.120 0.000 0.000 0.272 97 V C 0.866 176.969 176.094 0.016 0.000 1.043 97 V CA -0.396 61.918 62.300 0.023 0.000 0.915 97 V CB 1.015 32.855 31.823 0.028 0.000 0.988 97 V HN 0.895 nan 8.190 nan 0.000 0.466 98 G N 2.770 111.581 108.800 0.017 0.000 2.483 98 G HA2 0.278 4.238 3.960 0.000 0.000 0.248 98 G HA3 0.278 4.238 3.960 0.000 0.000 0.248 98 G C 1.099 176.004 174.900 0.008 0.000 1.248 98 G CA 0.273 45.380 45.100 0.011 0.000 0.838 98 G HN 1.001 nan 8.290 nan 0.000 0.566 99 S N 1.061 116.764 115.700 0.005 0.000 2.528 99 S HA -0.157 4.313 4.470 0.000 0.000 0.244 99 S C 1.631 176.230 174.600 -0.001 0.000 0.982 99 S CA 0.764 58.965 58.200 0.001 0.000 0.953 99 S CB -0.161 63.039 63.200 0.000 0.000 0.754 99 S HN 0.674 nan 8.310 nan 0.000 0.529 100 R N 1.842 122.343 120.500 0.002 0.000 3.298 100 R HA 0.386 4.726 4.340 0.000 0.000 0.249 100 R C 0.115 176.418 176.300 0.005 0.000 1.563 100 R CA 0.021 56.122 56.100 0.002 0.000 1.378 100 R CB -0.811 29.491 30.300 0.004 0.000 1.250 100 R HN 0.218 nan 8.270 nan 0.000 0.580 101 N N 1.174 119.877 118.700 0.005 0.000 3.153 101 N HA 0.084 4.824 4.740 0.000 0.000 0.208 101 N C -1.260 174.254 175.510 0.006 0.000 1.462 101 N CA -0.373 52.682 53.050 0.009 0.000 0.754 101 N CB 0.692 39.193 38.487 0.022 0.000 1.558 101 N HN 0.194 nan 8.380 nan 0.000 0.605 102 R N 1.642 122.139 120.500 -0.005 0.000 2.490 102 R HA 0.431 4.771 4.340 0.000 0.000 0.278 102 R C 1.101 177.400 176.300 -0.002 0.000 1.069 102 R CA -0.528 55.564 56.100 -0.015 0.000 1.080 102 R CB 1.065 31.345 30.300 -0.033 0.000 1.030 102 R HN 0.470 nan 8.270 nan 0.000 0.491 103 L N 0.986 122.211 121.223 0.004 0.000 4.696 103 L HA -0.307 4.033 4.340 0.000 0.000 0.425 103 L C 1.549 178.434 176.870 0.024 0.000 1.115 103 L CA 0.927 55.781 54.840 0.023 0.000 0.996 103 L CB -0.922 41.151 42.059 0.022 0.000 2.077 103 L HN 0.725 nan 8.230 nan 0.000 0.792 104 E N 1.172 121.395 120.200 0.039 0.000 2.153 104 E HA -0.201 4.149 4.350 0.000 0.000 0.194 104 E C 1.713 178.384 176.600 0.119 0.000 0.988 104 E CA 1.835 58.273 56.400 0.063 0.000 0.811 104 E CB -0.072 29.689 29.700 0.102 0.000 0.746 104 E HN 0.661 nan 8.360 nan 0.000 0.466 105 I N 0.065 120.718 120.570 0.138 0.000 2.335 105 I HA -0.193 3.977 4.170 0.000 0.000 0.251 105 I C 1.919 178.160 176.117 0.207 0.000 1.129 105 I CA 1.445 62.870 61.300 0.210 0.000 1.402 105 I CB -0.163 37.849 38.000 0.019 0.000 1.069 105 I HN 0.250 nan 8.210 nan 0.000 0.424 106 A N 0.255 123.123 122.820 0.081 0.000 2.235 106 A HA -0.029 4.291 4.320 0.000 0.000 0.208 106 A C 2.138 179.684 177.584 -0.064 0.000 1.172 106 A CA 0.482 52.547 52.037 0.047 0.000 0.786 106 A CB -0.609 18.406 19.000 0.025 0.000 0.804 106 A HN 0.450 nan 8.150 nan 0.000 0.479 107 R N -1.495 118.859 120.500 -0.243 0.000 2.276 107 R HA 0.042 4.382 4.340 0.000 0.000 0.203 107 R C -0.550 175.334 176.300 -0.693 0.000 1.017 107 R CA 0.392 56.195 56.100 -0.496 0.000 1.010 107 R CB -0.094 29.787 30.300 -0.698 0.000 0.900 107 R HN 0.621 nan 8.270 nan 0.000 0.469 108 Y N 0.293 120.660 120.300 0.112 0.000 2.387 108 Y HA 0.088 4.638 4.550 0.000 0.000 0.330 108 Y C 1.640 177.616 175.900 0.126 0.000 1.133 108 Y CA -0.708 57.470 58.100 0.130 0.000 1.152 108 Y CB 1.045 39.610 38.460 0.175 0.000 1.215 108 Y HN -0.168 nan 8.280 nan 0.000 0.466 109 Q N 0.971 120.901 119.800 0.216 0.000 2.062 109 Q HA -0.328 4.012 4.340 0.000 0.000 0.209 109 Q C 1.302 177.343 176.000 0.070 0.000 0.996 109 Q CA 2.562 58.437 55.803 0.120 0.000 0.859 109 Q CB 0.044 28.842 28.738 0.100 0.000 0.920 109 Q HN 0.863 nan 8.270 nan 0.000 0.415 110 Q N -1.355 118.453 119.800 0.014 0.000 2.364 110 Q HA -0.127 4.213 4.340 0.000 0.000 0.207 110 Q C 0.227 175.925 176.000 -0.504 0.000 0.970 110 Q CA 1.145 56.781 55.803 -0.280 0.000 0.888 110 Q CB 0.197 28.647 28.738 -0.480 0.000 0.951 110 Q HN 0.521 nan 8.270 nan 0.000 0.469 111 Y N -2.181 118.216 120.300 0.161 0.000 2.707 111 Y HA 0.470 5.020 4.550 0.000 0.000 0.249 111 Y C 1.463 177.295 175.900 -0.115 0.000 1.166 111 Y CA -0.196 57.902 58.100 -0.003 0.000 1.184 111 Y CB 0.240 38.708 38.460 0.015 0.000 1.240 111 Y HN 0.057 nan 8.280 nan 0.000 0.547 112 A N 0.536 123.428 122.820 0.120 0.000 1.978 112 A HA -0.241 4.079 4.320 0.000 0.000 0.220 112 A C 1.970 179.578 177.584 0.040 0.000 1.170 112 A CA 2.135 54.215 52.037 0.072 0.000 0.636 112 A CB -0.863 18.185 19.000 0.080 0.000 0.810 112 A HN 0.681 nan 8.150 nan 0.000 0.448 113 H N -0.327 118.754 119.070 0.019 0.000 2.543 113 H HA 0.035 4.591 4.556 0.000 0.000 0.286 113 H C 1.608 176.935 175.328 -0.001 0.000 1.037 113 H CA 1.132 57.178 56.048 -0.003 0.000 1.250 113 H CB -0.817 28.927 29.762 -0.030 0.000 1.373 113 H HN 0.475 nan 8.280 nan 0.000 0.580 114 L N 0.836 121.834 121.223 -0.375 0.000 2.265 114 L HA -0.107 4.233 4.340 0.000 0.000 0.215 114 L C 2.303 179.161 176.870 -0.020 0.000 1.117 114 L CA 1.316 56.023 54.840 -0.222 0.000 0.782 114 L CB -0.501 41.495 42.059 -0.105 0.000 0.914 114 L HN 0.259 nan 8.230 nan 0.000 0.441 115 T N 0.014 114.568 114.554 0.000 0.000 2.777 115 T HA -0.111 4.239 4.350 0.000 0.000 0.266 115 T C 2.052 176.774 174.700 0.036 0.000 1.040 115 T CA 1.280 63.400 62.100 0.034 0.000 1.141 115 T CB -0.101 68.780 68.868 0.021 0.000 0.868 115 T HN 0.448 nan 8.240 nan 0.000 0.444 116 A N 1.043 123.880 122.820 0.028 0.000 1.969 116 A HA 0.092 4.412 4.320 0.000 0.000 0.218 116 A C 2.272 179.870 177.584 0.024 0.000 1.169 116 A CA 0.962 53.017 52.037 0.030 0.000 0.635 116 A CB -0.715 18.308 19.000 0.038 0.000 0.810 116 A HN 0.457 nan 8.150 nan 0.000 0.445 117 L N -0.977 120.246 121.223 0.001 0.000 2.056 117 L HA -0.159 4.181 4.340 0.000 0.000 0.207 117 L C 3.095 180.004 176.870 0.065 0.000 1.078 117 L CA 1.005 55.830 54.840 -0.025 0.000 0.749 117 L CB -0.528 41.409 42.059 -0.203 0.000 0.901 117 L HN 0.445 nan 8.230 nan 0.000 0.433 118 A N 0.162 123.059 122.820 0.127 0.000 1.898 118 A HA -0.196 4.124 4.320 0.000 0.000 0.216 118 A C 2.304 179.944 177.584 0.093 0.000 1.181 118 A CA 1.494 53.635 52.037 0.174 0.000 0.620 118 A CB -0.276 18.826 19.000 0.171 0.000 0.819 118 A HN 0.304 nan 8.150 nan 0.000 0.442 119 K N -0.296 120.141 120.400 0.062 0.000 2.097 119 K HA 0.005 4.325 4.320 0.000 0.000 0.205 119 K C 2.285 178.908 176.600 0.038 0.000 1.050 119 K CA 0.965 57.278 56.287 0.042 0.000 0.938 119 K CB -0.293 32.226 32.500 0.031 0.000 0.718 119 K HN 0.428 nan 8.250 nan 0.000 0.442 120 A N 1.666 124.509 122.820 0.039 0.000 1.933 120 A HA -0.114 4.206 4.320 0.000 0.000 0.218 120 A C 2.369 179.977 177.584 0.039 0.000 1.175 120 A CA 1.840 53.896 52.037 0.032 0.000 0.628 120 A CB -0.583 18.432 19.000 0.026 0.000 0.814 120 A HN 0.326 nan 8.150 nan 0.000 0.444 121 A N -0.306 122.548 122.820 0.058 0.000 1.969 121 A HA -0.121 4.199 4.320 0.000 0.000 0.218 121 A C 1.970 179.582 177.584 0.046 0.000 1.169 121 A CA 1.622 53.697 52.037 0.063 0.000 0.635 121 A CB -0.476 18.587 19.000 0.104 0.000 0.810 121 A HN 0.694 nan 8.150 nan 0.000 0.445 122 E N 0.453 120.679 120.200 0.043 0.000 2.268 122 E HA -0.217 4.133 4.350 0.000 0.000 0.195 122 E C 1.711 178.324 176.600 0.023 0.000 0.995 122 E CA 1.385 57.803 56.400 0.030 0.000 0.836 122 E CB -0.077 29.639 29.700 0.027 0.000 0.763 122 E HN 0.876 nan 8.360 nan 0.000 0.491 123 E N -0.775 119.439 120.200 0.023 0.000 2.490 123 E HA 0.034 4.384 4.350 0.000 0.000 0.209 123 E C -0.042 176.569 176.600 0.018 0.000 0.971 123 E CA -0.092 56.319 56.400 0.018 0.000 0.988 123 E CB 0.114 29.824 29.700 0.016 0.000 1.029 123 E HN 0.114 nan 8.360 nan 0.000 0.496 124 N N 2.423 121.136 118.700 0.022 0.000 2.914 124 N HA 0.252 4.992 4.740 0.000 0.000 0.304 124 N C -2.777 172.748 175.510 0.024 0.000 1.727 124 N CA -1.688 51.375 53.050 0.021 0.000 0.986 124 N CB 1.312 39.812 38.487 0.022 0.000 1.297 124 N HN 0.019 nan 8.380 nan 0.000 0.490 125 P HA -0.110 nan 4.420 nan 0.000 0.264 125 P C 0.511 177.823 177.300 0.020 0.000 1.179 125 P CA 0.815 63.928 63.100 0.020 0.000 0.763 125 P CB 0.673 32.382 31.700 0.015 0.000 0.806 126 E N 1.038 121.251 120.200 0.023 0.000 3.779 126 E HA -0.176 4.174 4.350 0.000 0.000 0.139 126 E C 0.903 177.520 176.600 0.030 0.000 0.744 126 E CA 0.245 56.658 56.400 0.023 0.000 2.913 126 E CB -1.670 28.041 29.700 0.018 0.000 1.337 126 E HN 0.216 nan 8.360 nan 0.000 0.719 127 L N 1.318 122.561 121.223 0.033 0.000 2.127 127 L HA -0.103 4.237 4.340 0.000 0.000 0.211 127 L C 2.692 179.599 176.870 0.061 0.000 1.089 127 L CA 1.575 56.439 54.840 0.042 0.000 0.757 127 L CB -0.504 41.579 42.059 0.041 0.000 0.899 127 L HN 0.433 nan 8.230 nan 0.000 0.434 128 A N -0.063 122.794 122.820 0.063 0.000 2.019 128 A HA -0.115 4.205 4.320 0.000 0.000 0.219 128 A C 2.530 180.153 177.584 0.064 0.000 1.164 128 A CA 1.475 53.559 52.037 0.078 0.000 0.644 128 A CB -0.451 18.581 19.000 0.052 0.000 0.805 128 A HN 0.414 nan 8.150 nan 0.000 0.449 129 A N -0.264 122.583 122.820 0.046 0.000 1.933 129 A HA 0.192 4.512 4.320 0.000 0.000 0.218 129 A C 2.417 180.028 177.584 0.045 0.000 1.175 129 A CA 2.005 54.063 52.037 0.037 0.000 0.628 129 A CB -0.729 18.287 19.000 0.027 0.000 0.814 129 A HN 0.951 nan 8.150 nan 0.000 0.444 130 A N -0.632 122.218 122.820 0.050 0.000 1.911 130 A HA 0.246 4.566 4.320 0.000 0.000 0.212 130 A C 2.064 179.691 177.584 0.073 0.000 1.189 130 A CA 0.955 53.022 52.037 0.050 0.000 0.639 130 A CB -0.439 18.584 19.000 0.037 0.000 0.839 130 A HN 0.405 nan 8.150 nan 0.000 0.449 131 L N -0.960 120.323 121.223 0.099 0.000 2.156 131 L HA 0.195 4.535 4.340 0.000 0.000 0.208 131 L C 1.572 178.605 176.870 0.271 0.000 1.095 131 L CA 0.634 55.565 54.840 0.152 0.000 0.770 131 L CB -0.992 41.165 42.059 0.164 0.000 0.914 131 L HN 0.657 nan 8.230 nan 0.000 0.439 132 G N -0.675 108.246 108.800 0.202 0.000 2.587 132 G HA2 -0.258 3.702 3.960 0.000 0.000 0.212 132 G HA3 -0.258 3.702 3.960 0.000 0.000 0.212 132 G C 0.259 175.179 174.900 0.033 0.000 1.327 132 G CA -0.106 45.075 45.100 0.135 0.000 0.898 132 G HN 0.126 nan 8.290 nan 0.000 0.551 133 S N -2.073 113.516 115.700 -0.186 0.000 2.546 133 S HA 0.160 4.630 4.470 0.000 0.000 0.282 133 S C 1.214 175.484 174.600 -0.550 0.000 1.074 133 S CA 1.249 59.161 58.200 -0.481 0.000 1.254 133 S CB 0.218 63.280 63.200 -0.231 0.000 1.103 133 S HN 0.534 nan 8.310 nan 0.000 0.589 134 D N 1.601 121.838 120.400 -0.272 0.000 2.350 134 D HA -0.003 4.637 4.640 0.000 0.000 0.216 134 D C 1.439 177.662 176.300 -0.128 0.000 0.968 134 D CA 0.931 54.832 54.000 -0.166 0.000 0.894 134 D CB -0.485 40.278 40.800 -0.062 0.000 0.909 134 D HN 0.800 nan 8.370 nan 0.000 0.520 135 Y N 0.406 120.697 120.300 -0.014 0.000 2.651 135 Y HA -0.052 4.498 4.550 0.000 0.000 0.296 135 Y C 1.794 177.668 175.900 -0.042 0.000 1.150 135 Y CA 0.992 59.079 58.100 -0.023 0.000 1.348 135 Y CB -1.492 36.967 38.460 -0.001 0.000 0.983 135 Y HN -0.061 nan 8.280 nan 0.000 0.555 136 T N -2.514 111.928 114.554 -0.187 0.000 3.086 136 T HA 0.265 4.615 4.350 0.000 0.000 0.250 136 T C 0.494 175.154 174.700 -0.068 0.000 1.074 136 T CA -0.306 61.738 62.100 -0.093 0.000 0.988 136 T CB -0.560 68.188 68.868 -0.200 0.000 0.988 136 T HN 0.296 nan 8.240 nan 0.000 0.530 137 I N 3.137 123.664 120.570 -0.072 0.000 2.618 137 I HA 0.122 4.292 4.170 0.000 0.000 0.284 137 I C 0.122 176.211 176.117 -0.047 0.000 1.146 137 I CA 0.071 61.339 61.300 -0.054 0.000 1.425 137 I CB 0.745 38.716 38.000 -0.048 0.000 1.383 137 I HN 0.153 nan 8.210 nan 0.000 0.562 138 T N 7.302 121.838 114.554 -0.031 0.000 2.867 138 T HA 0.360 4.710 4.350 0.000 0.000 0.282 138 T C -2.172 172.515 174.700 -0.022 0.000 1.000 138 T CA -1.193 60.894 62.100 -0.022 0.000 1.042 138 T CB 1.528 70.402 68.868 0.011 0.000 0.973 138 T HN 0.338 nan 8.240 nan 0.000 0.465 139 P HA 0.137 nan 4.420 nan 0.000 0.270 139 P C 0.415 177.706 177.300 -0.015 0.000 1.227 139 P CA -0.280 62.803 63.100 -0.028 0.000 0.788 139 P CB 0.543 32.216 31.700 -0.044 0.000 0.926 140 D N -0.038 120.356 120.400 -0.010 0.000 2.117 140 D HA -0.017 4.623 4.640 0.000 0.000 0.198 140 D C 0.741 177.032 176.300 -0.016 0.000 0.982 140 D CA 1.598 55.596 54.000 -0.003 0.000 0.828 140 D CB -0.036 40.769 40.800 0.008 0.000 0.967 140 D HN 0.291 nan 8.370 nan 0.000 0.464 141 I N 0.579 121.130 120.570 -0.033 0.000 2.647 141 I HA 0.321 4.491 4.170 0.000 0.000 0.295 141 I C -0.542 175.538 176.117 -0.061 0.000 1.078 141 I CA -0.981 60.292 61.300 -0.046 0.000 1.048 141 I CB 2.754 40.713 38.000 -0.068 0.000 1.239 141 I HN -0.178 nan 8.210 nan 0.000 0.421 142 I N 3.004 123.537 120.570 -0.062 0.000 2.689 142 I HA 0.758 4.928 4.170 0.000 0.000 0.299 142 I C -1.203 174.863 176.117 -0.086 0.000 1.059 142 I CA -0.994 60.252 61.300 -0.091 0.000 1.055 142 I CB 2.188 40.109 38.000 -0.133 0.000 1.243 142 I HN 0.142 nan 8.210 nan 0.000 0.425 143 V N 3.082 122.949 119.914 -0.079 0.000 2.495 143 V HA 0.636 4.756 4.120 0.000 0.000 0.298 143 V C 0.230 176.360 176.094 0.060 0.000 1.031 143 V CA -0.153 62.139 62.300 -0.014 0.000 0.871 143 V CB 1.769 33.553 31.823 -0.065 0.000 0.988 143 V HN 1.019 nan 8.190 nan 0.000 0.432 144 T N 2.085 116.703 114.554 0.107 0.000 2.916 144 T HA 0.731 5.081 4.350 0.000 0.000 0.292 144 T C -0.704 174.129 174.700 0.221 0.000 1.064 144 T CA -0.949 61.200 62.100 0.082 0.000 1.011 144 T CB 2.372 71.174 68.868 -0.111 0.000 1.152 144 T HN 0.623 nan 8.240 nan 0.000 0.510 145 R N 1.285 121.841 120.500 0.094 0.000 2.480 145 R HA 0.402 4.742 4.340 0.000 0.000 0.306 145 R C -0.577 175.648 176.300 -0.124 0.000 0.958 145 R CA -0.543 55.431 56.100 -0.209 0.000 0.861 145 R CB 1.016 31.047 30.300 -0.448 0.000 1.171 145 R HN 0.830 nan 8.270 nan 0.000 0.445 146 N N 2.940 121.543 118.700 -0.161 0.000 2.444 146 N HA 0.156 4.896 4.740 0.000 0.000 0.255 146 N C -0.089 175.356 175.510 -0.108 0.000 1.255 146 N CA -0.451 52.553 53.050 -0.077 0.000 0.933 146 N CB 0.867 39.314 38.487 -0.067 0.000 1.143 146 N HN 0.274 nan 8.380 nan 0.000 0.453 147 L N 1.539 122.731 121.223 -0.051 0.000 2.476 147 L HA 0.258 4.598 4.340 0.000 0.000 0.264 147 L C 0.171 177.002 176.870 -0.065 0.000 1.224 147 L CA -0.081 54.730 54.840 -0.049 0.000 0.821 147 L CB 0.249 42.299 42.059 -0.015 0.000 1.101 147 L HN 0.378 nan 8.230 nan 0.000 0.488 148 I N 0.644 121.180 120.570 -0.056 0.000 2.460 148 I HA 0.386 4.556 4.170 0.000 0.000 0.298 148 I C 0.382 176.481 176.117 -0.030 0.000 0.989 148 I CA -0.536 60.732 61.300 -0.053 0.000 1.173 148 I CB 1.787 39.754 38.000 -0.054 0.000 1.338 148 I HN 0.625 nan 8.210 nan 0.000 0.456 149 A N 3.547 126.351 122.820 -0.025 0.000 2.351 149 A HA 0.152 4.472 4.320 0.000 0.000 0.257 149 A C 0.704 178.285 177.584 -0.004 0.000 1.087 149 A CA -0.319 51.711 52.037 -0.013 0.000 0.798 149 A CB 0.207 19.200 19.000 -0.012 0.000 1.033 149 A HN 0.801 nan 8.150 nan 0.000 0.488 150 D N 1.352 121.755 120.400 0.005 0.000 2.221 150 D HA -0.110 4.530 4.640 0.000 0.000 0.204 150 D C 2.136 178.453 176.300 0.029 0.000 0.982 150 D CA 1.755 55.767 54.000 0.020 0.000 0.857 150 D CB -0.270 40.549 40.800 0.032 0.000 0.934 150 D HN 0.643 nan 8.370 nan 0.000 0.475 151 A N 0.698 123.529 122.820 0.018 0.000 1.940 151 A HA -0.237 4.083 4.320 0.000 0.000 0.219 151 A C 2.150 179.742 177.584 0.015 0.000 1.176 151 A CA 1.903 53.949 52.037 0.015 0.000 0.631 151 A CB -0.394 18.608 19.000 0.003 0.000 0.814 151 A HN 0.140 nan 8.150 nan 0.000 0.446 152 E N 0.092 120.296 120.200 0.006 0.000 2.112 152 E HA -0.018 4.332 4.350 0.000 0.000 0.190 152 E C 1.700 178.306 176.600 0.009 0.000 0.979 152 E CA 0.941 57.343 56.400 0.002 0.000 0.814 152 E CB -0.395 29.297 29.700 -0.012 0.000 0.762 152 E HN 0.619 nan 8.360 nan 0.000 0.460 153 I N 0.964 121.540 120.570 0.011 0.000 2.208 153 I HA -0.229 3.941 4.170 0.000 0.000 0.245 153 I C 0.975 177.111 176.117 0.031 0.000 1.097 153 I CA 1.028 62.337 61.300 0.015 0.000 1.363 153 I CB -0.257 37.749 38.000 0.010 0.000 1.051 153 I HN 0.061 nan 8.210 nan 0.000 0.413 154 N N 0.891 119.622 118.700 0.052 0.000 2.346 154 N HA 0.021 4.761 4.740 0.000 0.000 0.225 154 N C 1.416 176.964 175.510 0.062 0.000 1.144 154 N CA 0.071 53.173 53.050 0.086 0.000 0.837 154 N CB -0.058 38.522 38.487 0.154 0.000 1.069 154 N HN 0.332 nan 8.380 nan 0.000 0.487 155 R N 0.850 121.373 120.500 0.038 0.000 2.105 155 R HA -0.043 4.297 4.340 0.000 0.000 0.239 155 R C 0.621 176.937 176.300 0.027 0.000 1.135 155 R CA 1.503 57.619 56.100 0.026 0.000 0.967 155 R CB 0.247 30.557 30.300 0.017 0.000 0.861 155 R HN 0.166 nan 8.270 nan 0.000 0.442 156 N N -0.667 118.053 118.700 0.033 0.000 2.397 156 N HA 0.065 4.805 4.740 0.000 0.000 0.190 156 N C -0.466 175.071 175.510 0.045 0.000 1.099 156 N CA 0.448 53.517 53.050 0.032 0.000 0.876 156 N CB 0.903 39.405 38.487 0.026 0.000 1.143 156 N HN 0.283 nan 8.380 nan 0.000 0.468 157 E N -0.435 119.803 120.200 0.064 0.000 2.408 157 E HA 0.221 4.571 4.350 0.000 0.000 0.275 157 E C -1.469 175.231 176.600 0.165 0.000 0.935 157 E CA -0.786 55.670 56.400 0.094 0.000 0.775 157 E CB 1.918 31.657 29.700 0.063 0.000 1.277 157 E HN -0.145 nan 8.360 nan 0.000 0.455 158 F N 3.101 123.048 119.950 -0.005 0.000 2.509 158 F HA 0.242 4.769 4.527 0.000 0.000 0.350 158 F C 0.071 175.867 175.800 -0.007 0.000 1.220 158 F CA -0.394 57.602 58.000 -0.007 0.000 1.151 158 F CB -0.362 38.634 39.000 -0.007 0.000 1.379 158 F HN 0.452 nan 8.300 nan 0.000 0.610 159 L N 4.610 125.805 121.223 -0.046 0.000 2.168 159 L HA 0.130 4.470 4.340 0.000 0.000 0.203 159 L C 0.362 177.067 176.870 -0.275 0.000 1.078 159 L CA 0.473 55.220 54.840 -0.155 0.000 0.780 159 L CB -0.358 41.670 42.059 -0.052 0.000 0.939 159 L HN 0.382 nan 8.230 nan 0.000 0.451 160 V N -3.026 116.743 119.914 -0.242 0.000 3.078 160 V HA 0.685 4.805 4.120 0.000 0.000 0.311 160 V C -1.592 174.422 176.094 -0.134 0.000 1.138 160 V CA -0.915 61.258 62.300 -0.211 0.000 1.007 160 V CB 2.187 33.957 31.823 -0.088 0.000 1.045 160 V HN 0.216 nan 8.190 nan 0.000 0.432 161 D N 0.990 121.328 120.400 -0.103 0.000 2.837 161 D HA 0.326 4.966 4.640 0.000 0.000 0.294 161 D C 0.650 176.945 176.300 -0.008 0.000 1.158 161 D CA 0.160 54.184 54.000 0.040 0.000 1.073 161 D CB 0.623 41.501 40.800 0.129 0.000 1.419 161 D HN 0.614 nan 8.370 nan 0.000 0.584 162 E N -0.354 119.849 120.200 0.006 0.000 2.511 162 E HA -0.061 4.289 4.350 0.000 0.000 0.196 162 E C -0.232 176.334 176.600 -0.057 0.000 1.066 162 E CA 0.436 56.819 56.400 -0.028 0.000 0.871 162 E CB -0.516 29.175 29.700 -0.015 0.000 0.863 162 E HN 0.362 nan 8.360 nan 0.000 0.520 163 N N 0.404 119.072 118.700 -0.054 0.000 2.200 163 N HA 0.205 4.945 4.740 0.000 0.000 0.224 163 N C -0.551 174.912 175.510 -0.078 0.000 1.179 163 N CA -0.144 52.868 53.050 -0.064 0.000 0.877 163 N CB 1.019 39.483 38.487 -0.039 0.000 1.072 163 N HN 0.178 nan 8.380 nan 0.000 0.519 164 I N -0.422 120.093 120.570 -0.093 0.000 2.802 164 I HA 0.503 4.673 4.170 0.000 0.000 0.298 164 I C -0.576 175.482 176.117 -0.097 0.000 1.176 164 I CA -0.556 60.688 61.300 -0.092 0.000 1.025 164 I CB 1.830 39.769 38.000 -0.103 0.000 1.243 164 I HN 0.058 nan 8.210 nan 0.000 0.424 165 A N 3.508 126.282 122.820 -0.077 0.000 2.640 165 A HA -0.227 4.093 4.320 0.000 0.000 0.300 165 A C 1.147 178.667 177.584 -0.107 0.000 1.499 165 A CA 1.411 53.412 52.037 -0.060 0.000 0.759 165 A CB -2.643 16.329 19.000 -0.047 0.000 1.048 165 A HN 1.343 nan 8.150 nan 0.000 0.450 166 T N -4.262 110.161 114.554 -0.219 0.000 3.118 166 T HA 0.123 4.473 4.350 0.000 0.000 0.260 166 T C 0.918 175.318 174.700 -0.499 0.000 1.139 166 T CA 1.645 63.511 62.100 -0.388 0.000 1.085 166 T CB -0.332 68.205 68.868 -0.552 0.000 0.934 166 T HN 0.702 nan 8.240 nan 0.000 0.518 167 Y N 0.985 121.277 120.300 -0.013 0.000 2.612 167 Y HA 0.644 5.194 4.550 0.000 0.000 0.250 167 Y C 1.351 177.244 175.900 -0.011 0.000 1.175 167 Y CA -1.157 56.935 58.100 -0.012 0.000 1.205 167 Y CB 0.180 38.630 38.460 -0.016 0.000 1.201 167 Y HN 0.277 nan 8.280 nan 0.000 0.532 168 A N 0.337 123.203 122.820 0.077 0.000 2.546 168 A HA 0.076 4.396 4.320 0.000 0.000 0.243 168 A C 1.371 178.984 177.584 0.048 0.000 1.063 168 A CA 0.562 52.630 52.037 0.052 0.000 0.757 168 A CB 0.259 19.269 19.000 0.017 0.000 0.991 168 A HN 0.444 nan 8.150 nan 0.000 0.503 169 S N 2.020 117.748 115.700 0.047 0.000 2.400 169 S HA -0.141 4.329 4.470 0.000 0.000 0.232 169 S C 1.586 176.204 174.600 0.030 0.000 1.025 169 S CA 1.672 59.897 58.200 0.042 0.000 0.993 169 S CB -0.365 62.859 63.200 0.039 0.000 0.808 169 S HN 0.653 nan 8.310 nan 0.000 0.478 170 L N 0.498 121.733 121.223 0.019 0.000 2.478 170 L HA 0.065 4.405 4.340 0.000 0.000 0.223 170 L C 0.808 177.674 176.870 -0.005 0.000 1.140 170 L CA 0.427 55.268 54.840 0.001 0.000 0.842 170 L CB -0.135 41.920 42.059 -0.006 0.000 0.953 170 L HN 0.048 nan 8.230 nan 0.000 0.452 171 R N 0.972 121.472 120.500 0.001 0.000 2.267 171 R HA 0.308 4.648 4.340 0.000 0.000 0.319 171 R C 0.410 176.708 176.300 -0.003 0.000 1.067 171 R CA -0.243 55.854 56.100 -0.006 0.000 0.936 171 R CB 0.849 31.142 30.300 -0.012 0.000 1.006 171 R HN 0.013 nan 8.270 nan 0.000 0.452 172 A N 3.142 125.958 122.820 -0.007 0.000 2.993 172 A HA 0.241 4.561 4.320 0.000 0.000 0.281 172 A C 0.866 178.448 177.584 -0.004 0.000 1.847 172 A CA 0.424 52.459 52.037 -0.005 0.000 1.470 172 A CB -0.451 18.543 19.000 -0.009 0.000 1.028 172 A HN 0.982 nan 8.150 nan 0.000 0.604 173 G N 0.364 109.164 108.800 -0.001 0.000 2.579 173 G HA2 -0.004 3.956 3.960 0.000 0.000 0.160 173 G HA3 -0.004 3.956 3.960 0.000 0.000 0.160 173 G C 0.560 175.463 174.900 0.005 0.000 1.386 173 G CA -0.324 44.773 45.100 -0.005 0.000 0.713 173 G HN 0.559 nan 8.290 nan 0.000 0.688 174 N N 1.987 120.697 118.700 0.016 0.000 2.993 174 N HA 0.160 4.900 4.740 0.000 0.000 0.321 174 N C 1.544 177.075 175.510 0.036 0.000 1.263 174 N CA 0.409 53.482 53.050 0.039 0.000 1.132 174 N CB -0.340 38.197 38.487 0.084 0.000 1.409 174 N HN 0.645 nan 8.380 nan 0.000 0.568 175 G N 0.651 109.464 108.800 0.022 0.000 2.230 175 G HA2 -0.405 3.555 3.960 0.000 0.000 0.270 175 G HA3 -0.405 3.555 3.960 0.000 0.000 0.270 175 G C 0.480 175.391 174.900 0.019 0.000 0.987 175 G CA 0.404 45.514 45.100 0.017 0.000 0.664 175 G HN 0.586 nan 8.290 nan 0.000 0.539 176 N N 0.173 118.889 118.700 0.027 0.000 2.232 176 N HA 0.210 4.950 4.740 0.000 0.000 0.251 176 N C 0.775 176.300 175.510 0.025 0.000 1.242 176 N CA 0.824 53.893 53.050 0.032 0.000 0.837 176 N CB 0.066 38.575 38.487 0.037 0.000 1.079 176 N HN 0.485 nan 8.380 nan 0.000 0.461 177 M N 2.946 122.565 119.600 0.032 0.000 2.649 177 M HA 0.473 4.953 4.480 0.000 0.000 0.294 177 M C -1.984 174.363 176.300 0.077 0.000 1.206 177 M CA -1.863 53.453 55.300 0.027 0.000 0.928 177 M CB 1.210 33.801 32.600 -0.015 0.000 1.571 177 M HN 0.403 nan 8.290 nan 0.000 0.501 178 P HA 0.157 nan 4.420 nan 0.000 0.271 178 P C -1.232 176.247 177.300 0.299 0.000 1.233 178 P CA -0.093 63.124 63.100 0.195 0.000 0.789 178 P CB 0.340 32.206 31.700 0.277 0.000 0.951 179 L N 1.203 122.554 121.223 0.213 0.000 2.325 179 L HA 0.343 4.683 4.340 0.000 0.000 0.279 179 L C 0.187 177.163 176.870 0.176 0.000 1.054 179 L CA -0.908 54.057 54.840 0.208 0.000 0.804 179 L CB 0.703 42.848 42.059 0.143 0.000 1.200 179 L HN 0.228 nan 8.230 nan 0.000 0.436 180 L N 2.702 124.025 121.223 0.168 0.000 2.315 180 L HA 0.132 4.472 4.340 0.000 0.000 0.283 180 L C 0.972 177.940 176.870 0.163 0.000 1.089 180 L CA 0.640 55.496 54.840 0.027 0.000 0.833 180 L CB 0.199 42.321 42.059 0.106 0.000 1.170 180 L HN 0.565 nan 8.230 nan 0.000 0.442 181 H N 4.702 123.818 119.070 0.077 0.000 2.418 181 H HA 0.411 4.967 4.556 0.000 0.000 0.300 181 H C -0.213 175.188 175.328 0.122 0.000 1.041 181 H CA 0.583 56.732 56.048 0.168 0.000 1.364 181 H CB 0.821 30.751 29.762 0.280 0.000 1.439 181 H HN 0.663 nan 8.280 nan 0.000 0.540 182 A N 0.319 123.137 122.820 -0.003 0.000 2.574 182 A HA 0.410 4.730 4.320 0.000 0.000 0.297 182 A C -1.133 176.409 177.584 -0.070 0.000 1.062 182 A CA -0.396 51.594 52.037 -0.079 0.000 0.686 182 A CB 1.639 20.522 19.000 -0.194 0.000 1.285 182 A HN 0.190 nan 8.150 nan 0.000 0.403 183 S N 1.549 117.217 115.700 -0.053 0.000 2.474 183 S HA 0.692 5.162 4.470 0.000 0.000 0.321 183 S C -0.821 173.748 174.600 -0.053 0.000 1.080 183 S CA -0.416 57.752 58.200 -0.054 0.000 1.106 183 S CB -0.187 62.988 63.200 -0.041 0.000 0.984 183 S HN 0.497 nan 8.310 nan 0.000 0.464 184 I N 4.261 124.792 120.570 -0.065 0.000 2.390 184 I HA 0.285 4.455 4.170 0.000 0.000 0.283 184 I C 0.162 176.260 176.117 -0.031 0.000 1.016 184 I CA -0.478 60.783 61.300 -0.064 0.000 1.151 184 I CB 1.796 39.727 38.000 -0.116 0.000 1.293 184 I HN 0.584 nan 8.210 nan 0.000 0.458 185 S N 5.714 121.416 115.700 0.003 0.000 2.525 185 S HA 0.484 4.954 4.470 0.000 0.000 0.278 185 S C -0.462 174.175 174.600 0.062 0.000 1.234 185 S CA -0.327 57.891 58.200 0.029 0.000 1.058 185 S CB 0.609 63.832 63.200 0.038 0.000 0.983 185 S HN 0.675 nan 8.310 nan 0.000 0.495 186 C N 4.417 123.772 119.300 0.090 0.000 2.456 186 C HA 0.676 5.136 4.460 0.000 0.000 0.325 186 C C -0.399 174.752 174.990 0.268 0.000 1.217 186 C CA -0.885 58.250 59.018 0.194 0.000 1.687 186 C CB 1.053 28.876 27.740 0.138 0.000 2.270 186 C HN 0.886 nan 8.230 nan 0.000 0.499 187 K N 1.750 122.366 120.400 0.361 0.000 2.668 187 K HA 0.105 4.426 4.320 0.000 0.000 0.246 187 K C 0.471 177.117 176.600 0.077 0.000 0.976 187 K CA -0.469 55.941 56.287 0.205 0.000 0.902 187 K CB 1.132 33.689 32.500 0.095 0.000 1.172 187 K HN 0.976 nan 8.250 nan 0.000 0.452 188 W N 4.367 125.537 121.300 -0.215 0.000 2.335 188 W HA -0.157 4.503 4.660 0.000 0.000 0.311 188 W C 0.228 176.458 176.519 -0.480 0.000 1.213 188 W CA 2.162 59.106 57.345 -0.669 0.000 1.274 188 W CB 0.405 29.588 29.460 -0.462 0.000 1.148 188 W HN 0.538 nan 8.180 nan 0.000 0.498 189 T N -2.254 112.082 114.554 -0.364 0.000 2.864 189 T HA 0.649 4.999 4.350 0.000 0.000 0.289 189 T C -0.819 173.789 174.700 -0.153 0.000 1.082 189 T CA -0.832 61.044 62.100 -0.373 0.000 1.009 189 T CB 2.506 71.191 68.868 -0.305 0.000 1.234 189 T HN -0.034 nan 8.240 nan 0.000 0.526 190 I N 0.446 120.945 120.570 -0.119 0.000 2.730 190 I HA 0.628 4.798 4.170 0.000 0.000 0.298 190 I C -0.519 175.575 176.117 -0.039 0.000 1.089 190 I CA -1.215 60.052 61.300 -0.055 0.000 1.041 190 I CB 2.231 40.207 38.000 -0.039 0.000 1.235 190 I HN 0.417 nan 8.210 nan 0.000 0.423 191 R N 2.031 122.519 120.500 -0.020 0.000 2.686 191 R HA 0.304 4.644 4.340 0.000 0.000 0.283 191 R C 0.727 177.023 176.300 -0.008 0.000 0.978 191 R CA -0.524 55.568 56.100 -0.014 0.000 0.897 191 R CB 1.990 32.285 30.300 -0.009 0.000 1.192 191 R HN 0.803 nan 8.270 nan 0.000 0.457 192 S N 0.382 116.078 115.700 -0.007 0.000 2.440 192 S HA -0.191 4.279 4.470 0.000 0.000 0.238 192 S C 1.094 175.693 174.600 -0.001 0.000 1.010 192 S CA 1.659 59.857 58.200 -0.004 0.000 0.972 192 S CB -0.122 63.075 63.200 -0.005 0.000 0.774 192 S HN 0.678 nan 8.310 nan 0.000 0.501 193 D N 3.178 123.578 120.400 -0.001 0.000 2.110 193 D HA -0.206 4.434 4.640 0.000 0.000 0.202 193 D C 2.099 178.401 176.300 0.003 0.000 0.975 193 D CA 1.227 55.228 54.000 0.001 0.000 0.839 193 D CB -0.736 40.064 40.800 0.000 0.000 0.996 193 D HN 0.717 nan 8.370 nan 0.000 0.464 194 R N 0.682 121.185 120.500 0.004 0.000 2.307 194 R HA 0.325 4.665 4.340 0.000 0.000 0.199 194 R C 2.001 178.308 176.300 0.011 0.000 1.000 194 R CA 0.784 56.889 56.100 0.008 0.000 1.023 194 R CB -0.373 29.933 30.300 0.010 0.000 0.908 194 R HN 0.154 nan 8.270 nan 0.000 0.473 195 A N 1.313 124.138 122.820 0.009 0.000 2.066 195 A HA -0.055 4.265 4.320 0.000 0.000 0.218 195 A C 1.669 179.262 177.584 0.014 0.000 1.157 195 A CA 0.553 52.598 52.037 0.013 0.000 0.670 195 A CB -0.056 18.949 19.000 0.008 0.000 0.804 195 A HN 0.215 nan 8.150 nan 0.000 0.453 196 Q N 0.870 120.676 119.800 0.010 0.000 2.436 196 Q HA -0.134 4.207 4.340 0.000 0.000 0.209 196 Q C 1.397 177.404 176.000 0.011 0.000 0.965 196 Q CA 1.222 57.031 55.803 0.010 0.000 0.910 196 Q CB -0.577 28.166 28.738 0.007 0.000 0.980 196 Q HN 0.949 nan 8.270 nan 0.000 0.491 197 N N 0.597 119.304 118.700 0.012 0.000 2.453 197 N HA -0.094 4.646 4.740 0.000 0.000 0.183 197 N C 1.445 176.962 175.510 0.012 0.000 1.041 197 N CA 1.225 54.281 53.050 0.010 0.000 0.900 197 N CB -0.365 38.127 38.487 0.009 0.000 0.961 197 N HN 0.135 nan 8.380 nan 0.000 0.443 198 A N 1.186 124.016 122.820 0.017 0.000 1.930 198 A HA -0.039 4.281 4.320 0.000 0.000 0.217 198 A C 2.358 179.951 177.584 0.016 0.000 1.175 198 A CA 0.890 52.938 52.037 0.019 0.000 0.627 198 A CB -0.411 18.606 19.000 0.028 0.000 0.815 198 A HN 0.313 nan 8.150 nan 0.000 0.443 199 R N 0.146 120.655 120.500 0.015 0.000 2.073 199 R HA -0.081 4.259 4.340 0.000 0.000 0.229 199 R C 2.616 178.925 176.300 0.015 0.000 1.120 199 R CA 1.563 57.672 56.100 0.015 0.000 0.967 199 R CB -0.402 29.906 30.300 0.013 0.000 0.862 199 R HN 0.696 nan 8.270 nan 0.000 0.436 200 S N 1.040 116.748 115.700 0.013 0.000 2.383 200 S HA -0.127 4.343 4.470 0.000 0.000 0.227 200 S C 1.773 176.381 174.600 0.014 0.000 1.026 200 S CA 0.953 59.162 58.200 0.015 0.000 0.981 200 S CB -0.147 63.061 63.200 0.012 0.000 0.818 200 S HN 0.325 nan 8.310 nan 0.000 0.472 201 E N 1.428 121.632 120.200 0.006 0.000 2.072 201 E HA -0.003 4.347 4.350 0.000 0.000 0.191 201 E C 2.352 178.950 176.600 -0.004 0.000 0.985 201 E CA 0.769 57.166 56.400 -0.004 0.000 0.801 201 E CB -0.624 29.069 29.700 -0.011 0.000 0.750 201 E HN 0.701 nan 8.360 nan 0.000 0.452 202 G N 1.494 110.297 108.800 0.006 0.000 2.418 202 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 202 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 202 G C 1.555 176.470 174.900 0.026 0.000 1.158 202 G CA 0.480 45.588 45.100 0.013 0.000 0.771 202 G HN 0.133 nan 8.290 nan 0.000 0.545 203 L N 1.112 122.352 121.223 0.028 0.000 2.083 203 L HA 0.026 4.366 4.340 0.000 0.000 0.209 203 L C 2.286 179.189 176.870 0.055 0.000 1.083 203 L CA 1.574 56.438 54.840 0.039 0.000 0.752 203 L CB -0.544 41.536 42.059 0.034 0.000 0.899 203 L HN 0.078 nan 8.230 nan 0.000 0.433 204 N N -0.465 118.264 118.700 0.048 0.000 2.166 204 N HA -0.147 4.593 4.740 0.000 0.000 0.186 204 N C 1.874 177.434 175.510 0.085 0.000 1.019 204 N CA 1.531 54.622 53.050 0.068 0.000 0.856 204 N CB -0.264 38.255 38.487 0.054 0.000 0.993 204 N HN 0.388 nan 8.380 nan 0.000 0.426 205 L N 0.113 121.362 121.223 0.042 0.000 2.093 205 L HA -0.077 4.263 4.340 0.000 0.000 0.208 205 L C 2.207 179.222 176.870 0.242 0.000 1.085 205 L CA 0.577 55.471 54.840 0.089 0.000 0.755 205 L CB -0.335 41.729 42.059 0.010 0.000 0.904 205 L HN -0.048 nan 8.230 nan 0.000 0.435 206 V N -0.095 119.901 119.914 0.137 0.000 2.307 206 V HA -0.243 3.877 4.120 0.000 0.000 0.245 206 V C 2.560 178.724 176.094 0.117 0.000 1.045 206 V CA 1.708 64.076 62.300 0.112 0.000 1.024 206 V CB -0.560 31.302 31.823 0.066 0.000 0.651 206 V HN 0.400 nan 8.190 nan 0.000 0.449 207 R N 0.382 120.950 120.500 0.114 0.000 2.148 207 R HA -0.030 4.310 4.340 0.000 0.000 0.227 207 R C 1.484 177.858 176.300 0.124 0.000 1.103 207 R CA 1.163 57.322 56.100 0.097 0.000 0.983 207 R CB -0.183 30.165 30.300 0.081 0.000 0.874 207 R HN 0.526 nan 8.270 nan 0.000 0.451 208 N N 0.981 119.808 118.700 0.212 0.000 2.203 208 N HA -0.003 4.737 4.740 0.000 0.000 0.207 208 N C -0.205 175.466 175.510 0.269 0.000 1.130 208 N CA -0.031 53.185 53.050 0.278 0.000 0.861 208 N CB 0.557 39.232 38.487 0.313 0.000 1.005 208 N HN 0.276 nan 8.380 nan 0.000 0.507 209 R N 0.874 121.449 120.500 0.125 0.000 2.582 209 R HA 0.290 4.630 4.340 0.000 0.000 0.271 209 R C -0.575 175.627 176.300 -0.163 0.000 1.078 209 R CA 0.010 55.994 56.100 -0.194 0.000 1.127 209 R CB 0.858 31.092 30.300 -0.110 0.000 1.038 209 R HN -0.237 nan 8.270 nan 0.000 0.500 210 K N 1.803 122.060 120.400 -0.239 0.000 2.483 210 K HA 0.429 4.749 4.320 0.000 0.000 0.256 210 K C -0.662 175.850 176.600 -0.147 0.000 0.961 210 K CA -0.092 56.084 56.287 -0.184 0.000 0.873 210 K CB 1.963 34.333 32.500 -0.217 0.000 1.107 210 K HN 1.009 nan 8.250 nan 0.000 0.432 211 G N 1.886 110.627 108.800 -0.098 0.000 2.483 211 G HA2 -0.185 3.775 3.960 0.000 0.000 0.521 211 G HA3 -0.185 3.775 3.960 0.000 0.000 0.521 211 G C -1.258 173.615 174.900 -0.045 0.000 1.278 211 G CA -1.035 44.029 45.100 -0.060 0.000 0.965 211 G HN 0.586 nan 8.290 nan 0.000 0.504 212 R N -0.426 120.064 120.500 -0.016 0.000 2.491 212 R HA 0.431 4.771 4.340 0.000 0.000 0.283 212 R C 0.567 176.864 176.300 -0.005 0.000 1.072 212 R CA -0.626 55.468 56.100 -0.009 0.000 1.048 212 R CB 0.390 30.693 30.300 0.005 0.000 0.983 212 R HN 0.762 nan 8.270 nan 0.000 0.450 213 L N 7.133 128.352 121.223 -0.007 0.000 2.490 213 L HA 0.204 4.544 4.340 0.000 0.000 0.274 213 L C -2.107 174.753 176.870 -0.017 0.000 1.201 213 L CA -0.984 53.868 54.840 0.021 0.000 0.869 213 L CB 0.482 42.549 42.059 0.013 0.000 1.123 213 L HN 0.624 nan 8.230 nan 0.000 0.484 214 P HA 0.148 nan 4.420 nan 0.000 0.273 214 P C -1.117 176.106 177.300 -0.129 0.000 1.250 214 P CA -0.221 62.858 63.100 -0.036 0.000 0.793 214 P CB 0.282 32.014 31.700 0.054 0.000 1.011 215 H N -0.403 118.551 119.070 -0.192 0.000 2.897 215 H HA 0.216 4.773 4.556 0.000 0.000 0.347 215 H C -0.022 175.246 175.328 -0.101 0.000 1.068 215 H CA 0.952 56.898 56.048 -0.170 0.000 1.426 215 H CB -0.215 29.378 29.762 -0.282 0.000 1.410 215 H HN 0.208 nan 8.280 nan 0.000 0.597 216 I N 4.227 124.833 120.570 0.060 0.000 2.476 216 I HA 0.253 4.423 4.170 0.000 0.000 0.281 216 I C -0.796 175.362 176.117 0.067 0.000 1.040 216 I CA -0.693 60.630 61.300 0.039 0.000 1.094 216 I CB 0.922 38.938 38.000 0.026 0.000 1.219 216 I HN 0.315 nan 8.210 nan 0.000 0.450 217 V N 3.964 123.916 119.914 0.064 0.000 3.141 217 V HA 0.754 4.874 4.120 0.000 0.000 0.312 217 V C -0.874 175.281 176.094 0.103 0.000 1.157 217 V CA -0.719 61.656 62.300 0.125 0.000 1.041 217 V CB 2.423 34.352 31.823 0.178 0.000 1.071 217 V HN 0.272 nan 8.190 nan 0.000 0.441 218 V N 1.299 121.309 119.914 0.160 0.000 2.656 218 V HA 0.695 4.815 4.120 0.000 0.000 0.307 218 V C -0.537 175.676 176.094 0.199 0.000 1.051 218 V CA -0.509 61.871 62.300 0.134 0.000 0.893 218 V CB 1.932 33.815 31.823 0.100 0.000 0.999 218 V HN 0.832 nan 8.190 nan 0.000 0.426 219 V N 3.091 123.107 119.914 0.171 0.000 2.540 219 V HA 0.755 4.876 4.120 0.000 0.000 0.302 219 V C -0.064 176.225 176.094 0.325 0.000 1.035 219 V CA -0.203 62.226 62.300 0.215 0.000 0.873 219 V CB 1.940 33.811 31.823 0.080 0.000 0.992 219 V HN 0.974 nan 8.190 nan 0.000 0.428 220 T N 2.688 117.417 114.554 0.292 0.000 2.883 220 T HA 0.683 5.033 4.350 0.000 0.000 0.301 220 T C 0.217 174.838 174.700 -0.131 0.000 1.158 220 T CA 0.403 62.598 62.100 0.159 0.000 1.007 220 T CB 2.000 70.899 68.868 0.052 0.000 1.186 220 T HN 0.812 nan 8.240 nan 0.000 0.499 221 A N 1.869 124.308 122.820 -0.635 0.000 2.470 221 A HA 0.472 4.793 4.320 0.000 0.000 0.251 221 A C 0.436 177.498 177.584 -0.871 0.000 1.245 221 A CA -0.068 51.224 52.037 -1.242 0.000 0.932 221 A CB -0.203 17.415 19.000 -2.304 0.000 1.037 221 A HN 0.716 nan 8.150 nan 0.000 0.522 222 E N 1.888 121.814 120.200 -0.455 0.000 2.480 222 E HA 0.057 4.407 4.350 0.000 0.000 0.258 222 E C -1.459 175.153 176.600 0.020 0.000 0.984 222 E CA -1.432 54.822 56.400 -0.243 0.000 0.930 222 E CB 0.760 30.393 29.700 -0.112 0.000 0.936 222 E HN 0.252 nan 8.360 nan 0.000 0.466 223 P HA -0.044 nan 4.420 nan 0.000 0.224 223 P C -0.075 177.255 177.300 0.050 0.000 1.157 223 P CA 0.559 63.705 63.100 0.076 0.000 0.799 223 P CB -0.028 31.673 31.700 0.000 0.000 0.809 224 T N -2.884 111.682 114.554 0.021 0.000 2.817 224 T HA 0.318 4.668 4.350 0.000 0.000 0.293 224 T C -2.059 172.655 174.700 0.024 0.000 0.964 224 T CA -1.982 60.130 62.100 0.021 0.000 1.085 224 T CB 1.402 70.274 68.868 0.007 0.000 0.921 224 T HN -0.183 nan 8.240 nan 0.000 0.502 225 P HA -0.151 nan 4.420 nan 0.000 0.218 225 P C 1.934 179.246 177.300 0.020 0.000 1.148 225 P CA 1.226 64.351 63.100 0.042 0.000 0.822 225 P CB -0.009 31.738 31.700 0.078 0.000 0.784 226 S N -0.346 115.361 115.700 0.011 0.000 2.356 226 S HA -0.174 4.296 4.470 0.000 0.000 0.223 226 S C 2.028 176.627 174.600 -0.002 0.000 1.032 226 S CA 1.012 59.212 58.200 0.000 0.000 1.005 226 S CB -1.004 62.190 63.200 -0.010 0.000 0.867 226 S HN 0.060 nan 8.310 nan 0.000 0.449 227 R N 0.717 121.215 120.500 -0.003 0.000 2.092 227 R HA 0.213 4.553 4.340 0.000 0.000 0.231 227 R C 2.387 178.687 176.300 0.000 0.000 1.119 227 R CA 1.471 57.567 56.100 -0.007 0.000 0.970 227 R CB -0.573 29.716 30.300 -0.018 0.000 0.864 227 R HN 0.466 nan 8.270 nan 0.000 0.440 228 I N 0.739 121.316 120.570 0.012 0.000 2.264 228 I HA -0.306 3.864 4.170 0.000 0.000 0.248 228 I C 2.432 178.551 176.117 0.004 0.000 1.111 228 I CA 1.581 62.895 61.300 0.023 0.000 1.382 228 I CB -0.377 37.649 38.000 0.042 0.000 1.060 228 I HN 0.237 nan 8.210 nan 0.000 0.418 229 S N 0.292 115.990 115.700 -0.004 0.000 2.442 229 S HA -0.160 4.310 4.470 0.000 0.000 0.236 229 S C 2.075 176.670 174.600 -0.008 0.000 1.007 229 S CA 1.115 59.308 58.200 -0.012 0.000 0.965 229 S CB -0.695 62.499 63.200 -0.010 0.000 0.773 229 S HN 0.571 nan 8.310 nan 0.000 0.504 230 S N 0.641 116.338 115.700 -0.004 0.000 2.474 230 S HA 0.055 4.525 4.470 0.000 0.000 0.235 230 S C 1.514 176.114 174.600 -0.000 0.000 0.997 230 S CA 0.789 58.987 58.200 -0.002 0.000 0.949 230 S CB -0.383 62.815 63.200 -0.002 0.000 0.766 230 S HN 0.545 nan 8.310 nan 0.000 0.517 231 I N 0.288 120.859 120.570 0.001 0.000 4.244 231 I HA 0.527 4.697 4.170 0.000 0.000 0.318 231 I C 2.070 178.186 176.117 -0.002 0.000 1.282 231 I CA 0.255 61.558 61.300 0.005 0.000 1.276 231 I CB -0.123 37.886 38.000 0.015 0.000 1.183 231 I HN 0.197 nan 8.210 nan 0.000 0.431 232 A N 0.829 123.641 122.820 -0.013 0.000 1.930 232 A HA 0.211 4.531 4.320 0.000 0.000 0.215 232 A C 1.216 178.780 177.584 -0.034 0.000 1.176 232 A CA 0.474 52.492 52.037 -0.032 0.000 0.632 232 A CB -0.645 18.323 19.000 -0.053 0.000 0.819 232 A HN 0.296 nan 8.150 nan 0.000 0.445 233 L N -0.348 120.860 121.223 -0.026 0.000 2.452 233 L HA 0.480 4.820 4.340 0.000 0.000 0.267 233 L C 0.966 177.827 176.870 -0.015 0.000 1.188 233 L CA 0.552 55.379 54.840 -0.023 0.000 0.821 233 L CB 0.123 42.172 42.059 -0.017 0.000 1.102 233 L HN 0.617 nan 8.230 nan 0.000 0.470 234 G N 1.124 109.916 108.800 -0.014 0.000 2.699 234 G HA2 0.011 3.971 3.960 0.000 0.000 0.686 234 G HA3 0.011 3.971 3.960 0.000 0.000 0.686 234 G C -0.518 174.377 174.900 -0.009 0.000 1.301 234 G CA -0.418 44.677 45.100 -0.008 0.000 0.816 234 G HN 0.907 nan 8.290 nan 0.000 0.595 235 T N -1.804 112.747 114.554 -0.004 0.000 2.901 235 T HA 0.956 5.306 4.350 0.000 0.000 0.293 235 T C 1.104 175.805 174.700 0.002 0.000 1.084 235 T CA 0.642 62.740 62.100 -0.003 0.000 1.008 235 T CB 1.886 70.752 68.868 -0.004 0.000 1.170 235 T HN 2.749 nan 8.240 nan 0.000 0.509 236 G N 0.900 109.703 108.800 0.004 0.000 2.391 236 G HA2 -0.185 3.775 3.960 0.000 0.000 0.204 236 G HA3 -0.185 3.775 3.960 0.000 0.000 0.204 236 G C 0.523 175.430 174.900 0.012 0.000 1.012 236 G CA 0.547 45.652 45.100 0.008 0.000 0.651 236 G HN 0.723 nan 8.290 nan 0.000 0.494 237 E N -0.289 119.918 120.200 0.013 0.000 2.288 237 E HA 0.383 4.733 4.350 0.000 0.000 0.200 237 E C 0.686 177.297 176.600 0.019 0.000 0.880 237 E CA 0.381 56.792 56.400 0.017 0.000 0.971 237 E CB 0.661 30.371 29.700 0.016 0.000 0.954 237 E HN 0.390 nan 8.360 nan 0.000 0.489 238 I N 2.442 123.022 120.570 0.017 0.000 2.354 238 I HA 0.132 4.302 4.170 0.000 0.000 0.292 238 I C 0.213 176.344 176.117 0.022 0.000 0.989 238 I CA -0.321 60.993 61.300 0.023 0.000 1.188 238 I CB 1.333 39.345 38.000 0.020 0.000 1.342 238 I HN -0.028 nan 8.210 nan 0.000 0.457 239 D N 3.569 123.993 120.400 0.040 0.000 2.097 239 D HA -0.064 4.576 4.640 0.000 0.000 0.195 239 D C 0.554 176.872 176.300 0.029 0.000 0.989 239 D CA 1.373 55.400 54.000 0.045 0.000 0.827 239 D CB 0.429 41.280 40.800 0.084 0.000 0.966 239 D HN 0.547 nan 8.370 nan 0.000 0.456 240 C N -1.267 118.055 119.300 0.036 0.000 3.275 240 C HA 0.426 4.886 4.460 0.000 0.000 0.345 240 C C -1.555 173.377 174.990 -0.098 0.000 1.257 240 C CA -0.836 58.131 59.018 -0.084 0.000 1.203 240 C CB 0.712 28.351 27.740 -0.168 0.000 1.492 240 C HN -0.049 nan 8.230 nan 0.000 0.484 241 V N 3.413 123.182 119.914 -0.241 0.000 2.581 241 V HA 0.587 4.707 4.120 0.000 0.000 0.303 241 V C -1.220 174.639 176.094 -0.392 0.000 1.041 241 V CA -0.378 61.839 62.300 -0.139 0.000 0.907 241 V CB 1.726 33.516 31.823 -0.055 0.000 0.994 241 V HN 0.765 nan 8.190 nan 0.000 0.442 242 Y N 2.444 122.760 120.300 0.028 0.000 2.350 242 Y HA 0.458 5.008 4.550 0.000 0.000 0.338 242 Y C 0.158 176.113 175.900 0.092 0.000 0.961 242 Y CA -0.577 57.539 58.100 0.026 0.000 1.100 242 Y CB 1.226 39.669 38.460 -0.027 0.000 1.179 242 Y HN 0.619 nan 8.280 nan 0.000 0.454 243 H N 4.529 123.666 119.070 0.112 0.000 2.487 243 H HA 0.078 4.634 4.556 0.000 0.000 0.333 243 H C 0.735 176.207 175.328 0.241 0.000 1.114 243 H CA -0.454 55.700 56.048 0.176 0.000 1.310 243 H CB 1.044 30.870 29.762 0.107 0.000 1.462 243 H HN 0.887 nan 8.280 nan 0.000 0.516 244 F N 3.011 122.782 119.950 -0.298 0.000 2.408 244 F HA 0.147 4.674 4.527 0.000 0.000 0.300 244 F C 0.319 176.279 175.800 0.266 0.000 1.090 244 F CA 0.689 58.756 58.000 0.111 0.000 1.427 244 F CB 0.405 39.585 39.000 0.299 0.000 1.070 244 F HN 0.400 nan 8.300 nan 0.000 0.549 245 A N 0.786 123.449 122.820 -0.262 0.000 3.399 245 A HA 0.392 4.712 4.320 0.000 0.000 0.262 245 A C 0.397 177.984 177.584 0.006 0.000 1.145 245 A CA -0.478 51.362 52.037 -0.328 0.000 0.916 245 A CB -0.830 17.566 19.000 -1.006 0.000 1.360 245 A HN 0.389 nan 8.150 nan 0.000 0.628 246 L N 0.230 121.441 121.223 -0.020 0.000 2.046 246 L HA -0.100 4.240 4.340 0.000 0.000 0.208 246 L C 2.109 178.995 176.870 0.028 0.000 1.077 246 L CA 2.398 57.229 54.840 -0.015 0.000 0.747 246 L CB -0.653 41.368 42.059 -0.063 0.000 0.896 246 L HN 0.742 nan 8.230 nan 0.000 0.432 247 Y N -0.633 119.712 120.300 0.074 0.000 2.181 247 Y HA -0.264 4.286 4.550 0.000 0.000 0.288 247 Y C 2.450 178.322 175.900 -0.047 0.000 1.146 247 Y CA 0.804 58.923 58.100 0.033 0.000 1.164 247 Y CB -0.305 38.179 38.460 0.040 0.000 0.982 247 Y HN 0.227 nan 8.280 nan 0.000 0.515 248 E N 0.301 120.532 120.200 0.052 0.000 2.106 248 E HA -0.164 4.186 4.350 0.000 0.000 0.192 248 E C 1.965 178.493 176.600 -0.122 0.000 0.984 248 E CA 0.778 57.143 56.400 -0.057 0.000 0.806 248 E CB -0.396 29.225 29.700 -0.131 0.000 0.750 248 E HN 0.281 nan 8.360 nan 0.000 0.458 249 L N 1.316 122.451 121.223 -0.147 0.000 2.012 249 L HA -0.183 4.157 4.340 0.000 0.000 0.210 249 L C 2.121 178.733 176.870 -0.430 0.000 1.073 249 L CA 1.970 56.660 54.840 -0.249 0.000 0.748 249 L CB -0.421 41.447 42.059 -0.318 0.000 0.891 249 L HN 0.132 nan 8.230 nan 0.000 0.431 250 E N -0.870 119.021 120.200 -0.516 0.000 2.077 250 E HA -0.305 4.045 4.350 0.000 0.000 0.193 250 E C 2.157 178.554 176.600 -0.339 0.000 0.989 250 E CA 1.546 57.519 56.400 -0.712 0.000 0.800 250 E CB -0.110 29.326 29.700 -0.440 0.000 0.746 250 E HN 0.728 nan 8.360 nan 0.000 0.452 251 Q N 0.595 120.286 119.800 -0.182 0.000 2.061 251 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 251 Q C 2.392 178.304 176.000 -0.148 0.000 0.984 251 Q CA 1.716 57.449 55.803 -0.118 0.000 0.846 251 Q CB -0.199 28.497 28.738 -0.070 0.000 0.902 251 Q HN 0.423 nan 8.270 nan 0.000 0.421 252 I N 0.065 120.532 120.570 -0.172 0.000 2.394 252 I HA -0.245 3.925 4.170 0.000 0.000 0.251 252 I C 1.801 177.777 176.117 -0.236 0.000 1.136 252 I CA 0.775 61.965 61.300 -0.183 0.000 1.425 252 I CB 0.067 37.968 38.000 -0.165 0.000 1.079 252 I HN 0.317 nan 8.210 nan 0.000 0.425 253 L N 0.314 121.383 121.223 -0.257 0.000 2.131 253 L HA -0.234 4.106 4.340 0.000 0.000 0.210 253 L C 2.577 179.331 176.870 -0.192 0.000 1.092 253 L CA 1.379 56.073 54.840 -0.244 0.000 0.759 253 L CB -0.487 41.390 42.059 -0.302 0.000 0.903 253 L HN 0.358 nan 8.230 nan 0.000 0.435 254 Q N -0.973 118.730 119.800 -0.162 0.000 2.096 254 Q HA -0.114 4.226 4.340 0.000 0.000 0.197 254 Q C 2.383 178.321 176.000 -0.105 0.000 0.964 254 Q CA 1.511 57.259 55.803 -0.092 0.000 0.838 254 Q CB -0.025 28.680 28.738 -0.055 0.000 0.906 254 Q HN 0.372 nan 8.270 nan 0.000 0.444 255 S N 0.990 116.612 115.700 -0.131 0.000 2.419 255 S HA -0.044 4.426 4.470 0.000 0.000 0.233 255 S C 1.708 176.207 174.600 -0.168 0.000 1.016 255 S CA 0.872 58.998 58.200 -0.124 0.000 0.974 255 S CB -0.013 63.117 63.200 -0.117 0.000 0.786 255 S HN 0.279 nan 8.310 nan 0.000 0.492 256 L N 1.027 122.079 121.223 -0.286 0.000 2.607 256 L HA 0.220 4.560 4.340 0.000 0.000 0.228 256 L C 0.011 176.696 176.870 -0.309 0.000 1.123 256 L CA -0.136 54.441 54.840 -0.439 0.000 0.890 256 L CB -0.434 41.033 42.059 -0.987 0.000 1.103 256 L HN 0.187 nan 8.230 nan 0.000 0.468 257 N N 0.052 118.659 118.700 -0.156 0.000 2.727 257 N HA -0.259 4.481 4.740 0.000 0.000 0.249 257 N C -0.474 175.122 175.510 0.144 0.000 1.048 257 N CA 0.879 53.925 53.050 -0.007 0.000 0.714 257 N CB -1.593 36.904 38.487 0.016 0.000 0.959 257 N HN 0.480 nan 8.380 nan 0.000 0.544 258 Y N 0.438 120.729 120.300 -0.016 0.000 2.636 258 Y HA 0.022 4.572 4.550 0.000 0.000 0.341 258 Y C 1.776 177.675 175.900 -0.002 0.000 1.169 258 Y CA -0.552 57.541 58.100 -0.012 0.000 1.498 258 Y CB 0.469 38.914 38.460 -0.024 0.000 1.362 258 Y HN 0.210 nan 8.280 nan 0.000 0.494 259 E N 1.724 122.019 120.200 0.158 0.000 2.058 259 E HA -0.239 4.111 4.350 0.000 0.000 0.194 259 E C 0.935 177.589 176.600 0.091 0.000 0.997 259 E CA 1.862 58.324 56.400 0.104 0.000 0.801 259 E CB 0.299 30.044 29.700 0.075 0.000 0.746 259 E HN 0.703 nan 8.360 nan 0.000 0.450 260 D N 0.017 120.454 120.400 0.063 0.000 2.097 260 D HA -0.142 4.498 4.640 0.000 0.000 0.195 260 D C 1.803 178.138 176.300 0.059 0.000 0.989 260 D CA 1.466 55.493 54.000 0.045 0.000 0.827 260 D CB -0.437 40.368 40.800 0.009 0.000 0.966 260 D HN 0.301 nan 8.370 nan 0.000 0.456 261 A N 0.410 123.267 122.820 0.061 0.000 1.972 261 A HA -0.087 4.233 4.320 0.000 0.000 0.219 261 A C 2.313 179.952 177.584 0.092 0.000 1.169 261 A CA 0.741 52.820 52.037 0.070 0.000 0.635 261 A CB -0.661 18.389 19.000 0.083 0.000 0.810 261 A HN 0.214 nan 8.150 nan 0.000 0.446 262 L N -0.749 120.535 121.223 0.101 0.000 2.072 262 L HA -0.154 4.186 4.340 0.000 0.000 0.205 262 L C 2.031 179.036 176.870 0.225 0.000 1.079 262 L CA 1.385 56.291 54.840 0.110 0.000 0.752 262 L CB -0.423 41.718 42.059 0.136 0.000 0.906 262 L HN 0.312 nan 8.230 nan 0.000 0.436 263 D N -0.183 120.332 120.400 0.191 0.000 2.104 263 D HA -0.222 4.418 4.640 0.000 0.000 0.194 263 D C 1.962 178.360 176.300 0.165 0.000 0.994 263 D CA 1.118 55.234 54.000 0.193 0.000 0.830 263 D CB -0.191 40.679 40.800 0.116 0.000 0.959 263 D HN 0.122 nan 8.370 nan 0.000 0.452 264 L N -0.042 121.250 121.223 0.114 0.000 2.046 264 L HA -0.088 4.252 4.340 0.000 0.000 0.208 264 L C 2.068 178.974 176.870 0.061 0.000 1.077 264 L CA 1.316 56.200 54.840 0.073 0.000 0.747 264 L CB -0.789 41.299 42.059 0.050 0.000 0.896 264 L HN -0.022 nan 8.230 nan 0.000 0.432 265 F N -0.597 119.292 119.950 -0.102 0.000 2.069 265 F HA -0.326 4.201 4.527 0.000 0.000 0.298 265 F C 2.187 177.835 175.800 -0.254 0.000 1.113 265 F CA 2.029 59.892 58.000 -0.229 0.000 1.214 265 F CB -0.676 38.103 39.000 -0.367 0.000 0.978 265 F HN 0.135 nan 8.300 nan 0.000 0.474 266 Y N 0.064 120.455 120.300 0.152 0.000 2.274 266 Y HA -0.206 4.345 4.550 0.000 0.000 0.290 266 Y C 2.447 178.316 175.900 -0.051 0.000 1.145 266 Y CA 1.351 59.469 58.100 0.030 0.000 1.203 266 Y CB -0.373 38.158 38.460 0.118 0.000 0.984 266 Y HN 0.103 nan 8.280 nan 0.000 0.533 267 I N -0.510 120.115 120.570 0.092 0.000 2.179 267 I HA -0.366 3.804 4.170 0.000 0.000 0.242 267 I C 2.185 178.278 176.117 -0.040 0.000 1.088 267 I CA 1.512 62.833 61.300 0.035 0.000 1.357 267 I CB -0.282 37.736 38.000 0.030 0.000 1.051 267 I HN 0.309 nan 8.210 nan 0.000 0.409 268 M N -0.525 119.008 119.600 -0.111 0.000 2.175 268 M HA -0.146 4.334 4.480 0.000 0.000 0.264 268 M C 2.302 178.473 176.300 -0.216 0.000 1.063 268 M CA 1.353 56.555 55.300 -0.164 0.000 1.119 268 M CB -0.241 32.238 32.600 -0.203 0.000 1.377 268 M HN 0.096 nan 8.290 nan 0.000 0.415 269 V N 0.673 120.399 119.914 -0.313 0.000 2.346 269 V HA -0.187 3.933 4.120 0.000 0.000 0.244 269 V C 1.881 177.918 176.094 -0.096 0.000 1.037 269 V CA 1.514 63.642 62.300 -0.287 0.000 1.029 269 V CB -0.733 30.802 31.823 -0.480 0.000 0.663 269 V HN 0.447 nan 8.190 nan 0.000 0.454 270 N N 1.041 119.737 118.700 -0.007 0.000 2.309 270 N HA -0.068 4.672 4.740 0.000 0.000 0.182 270 N C 1.674 177.181 175.510 -0.005 0.000 1.018 270 N CA 1.348 54.416 53.050 0.029 0.000 0.876 270 N CB -0.307 38.221 38.487 0.067 0.000 0.972 270 N HN 0.525 nan 8.380 nan 0.000 0.434 271 G N 0.416 109.200 108.800 -0.027 0.000 3.181 271 G HA2 -0.036 3.924 3.960 0.000 0.000 0.219 271 G HA3 -0.036 3.924 3.960 0.000 0.000 0.219 271 G C 0.148 175.020 174.900 -0.047 0.000 1.182 271 G CA -0.288 44.793 45.100 -0.031 0.000 0.791 271 G HN 0.152 nan 8.290 nan 0.000 0.537 272 K N -0.646 119.718 120.400 -0.061 0.000 3.035 272 K HA -0.195 4.125 4.320 0.000 0.000 0.262 272 K C 0.889 177.431 176.600 -0.098 0.000 1.024 272 K CA 0.452 56.696 56.287 -0.072 0.000 0.748 272 K CB -0.642 31.835 32.500 -0.038 0.000 1.247 272 K HN 0.255 nan 8.250 nan 0.000 0.482 273 R N -0.277 120.148 120.500 -0.125 0.000 2.344 273 R HA 0.238 4.578 4.340 0.000 0.000 0.209 273 R C 0.357 176.539 176.300 -0.197 0.000 0.886 273 R CA 0.054 56.074 56.100 -0.133 0.000 1.040 273 R CB 0.194 30.433 30.300 -0.100 0.000 1.114 273 R HN 0.245 nan 8.270 nan 0.000 0.547 274 L N 0.565 121.642 121.223 -0.243 0.000 2.464 274 L HA 0.443 4.783 4.340 0.000 0.000 0.266 274 L C -1.127 175.557 176.870 -0.310 0.000 0.965 274 L CA -0.254 54.412 54.840 -0.291 0.000 0.833 274 L CB 1.906 43.794 42.059 -0.285 0.000 1.296 274 L HN -0.119 nan 8.230 nan 0.000 0.405 275 K N 1.974 122.161 120.400 -0.354 0.000 2.197 275 K HA 0.513 4.833 4.320 0.000 0.000 0.247 275 K C -1.565 174.990 176.600 -0.074 0.000 1.077 275 K CA -1.103 55.054 56.287 -0.217 0.000 0.882 275 K CB 1.353 33.707 32.500 -0.243 0.000 1.396 275 K HN 0.592 nan 8.250 nan 0.000 0.482 276 D N 0.085 120.497 120.400 0.019 0.000 2.294 276 D HA 0.113 4.753 4.640 0.000 0.000 0.250 276 D C 0.739 177.087 176.300 0.080 0.000 1.058 276 D CA -0.423 53.558 54.000 -0.033 0.000 0.950 276 D CB 1.016 41.660 40.800 -0.261 0.000 1.158 276 D HN 0.404 nan 8.370 nan 0.000 0.453 277 I N 1.949 122.476 120.570 -0.071 0.000 2.335 277 I HA -0.211 3.959 4.170 0.000 0.000 0.251 277 I C 1.858 177.854 176.117 -0.202 0.000 1.129 277 I CA 1.886 63.045 61.300 -0.234 0.000 1.402 277 I CB -0.491 37.111 38.000 -0.665 0.000 1.069 277 I HN 0.501 nan 8.210 nan 0.000 0.424 278 S N -0.917 114.707 115.700 -0.128 0.000 2.474 278 S HA -0.124 4.346 4.470 0.000 0.000 0.235 278 S C 1.618 176.249 174.600 0.051 0.000 0.997 278 S CA 1.055 59.275 58.200 0.033 0.000 0.949 278 S CB -0.626 62.642 63.200 0.113 0.000 0.766 278 S HN 0.524 nan 8.310 nan 0.000 0.517 279 D N 0.970 121.435 120.400 0.107 0.000 2.289 279 D HA 0.070 4.710 4.640 0.000 0.000 0.207 279 D C 1.751 178.079 176.300 0.047 0.000 0.966 279 D CA 0.303 54.395 54.000 0.154 0.000 0.868 279 D CB -0.154 40.810 40.800 0.273 0.000 0.943 279 D HN 0.343 nan 8.370 nan 0.000 0.514 280 L N 1.647 122.767 121.223 -0.173 0.000 2.012 280 L HA -0.077 4.263 4.340 0.000 0.000 0.210 280 L C -0.941 175.683 176.870 -0.411 0.000 1.073 280 L CA 2.094 56.588 54.840 -0.577 0.000 0.748 280 L CB -1.389 40.197 42.059 -0.789 0.000 0.891 280 L HN -0.081 nan 8.230 nan 0.000 0.431 281 P HA -0.181 nan 4.420 nan 0.000 0.215 281 P C 2.187 179.422 177.300 -0.109 0.000 1.157 281 P CA 1.577 64.480 63.100 -0.330 0.000 0.868 281 P CB -0.035 31.314 31.700 -0.585 0.000 0.788 282 L N -0.867 120.319 121.223 -0.062 0.000 2.141 282 L HA -0.151 4.189 4.340 0.000 0.000 0.209 282 L C 1.836 178.723 176.870 0.028 0.000 1.094 282 L CA 1.383 56.262 54.840 0.065 0.000 0.763 282 L CB -0.799 41.344 42.059 0.141 0.000 0.908 282 L HN -0.065 nan 8.230 nan 0.000 0.437 283 D N -0.067 120.316 120.400 -0.029 0.000 2.219 283 D HA -0.107 4.533 4.640 0.000 0.000 0.205 283 D C 2.137 178.346 176.300 -0.153 0.000 0.970 283 D CA 0.972 54.965 54.000 -0.011 0.000 0.851 283 D CB 0.018 40.855 40.800 0.060 0.000 0.943 283 D HN 0.280 nan 8.370 nan 0.000 0.488 284 L N -0.065 120.944 121.223 -0.356 0.000 2.610 284 L HA 0.087 4.427 4.340 0.000 0.000 0.232 284 L C 1.786 178.603 176.870 -0.088 0.000 1.149 284 L CA 0.180 54.628 54.840 -0.653 0.000 0.872 284 L CB -0.033 41.480 42.059 -0.910 0.000 0.992 284 L HN -0.053 nan 8.230 nan 0.000 0.447 285 A N -0.321 122.567 122.820 0.114 0.000 2.348 285 A HA 0.237 4.557 4.320 0.000 0.000 0.224 285 A C 1.069 178.757 177.584 0.174 0.000 1.227 285 A CA -0.102 52.059 52.037 0.205 0.000 0.885 285 A CB -0.217 18.854 19.000 0.119 0.000 0.933 285 A HN 0.126 nan 8.150 nan 0.000 0.506 286 V N 0.000 120.032 119.914 0.197 0.000 2.409 286 V HA 0.000 4.120 4.120 0.000 0.000 0.244 286 V CA 0.000 62.401 62.300 0.169 0.000 1.235 286 V CB 0.000 31.923 31.823 0.167 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556