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 3p14_1_D DATA FIRST_RESID 3 DATA SEQUENCE MKSQFERAKI EYGQWGIDVE EALERLKQVP ISIHCWQGDD VGGFELXXXX DATA SEQUENCE XXXXXXXXGD YPGKATTPEE LRMDLEKALS LIPGKHRVNL HAIYAETDGK DATA SEQUENCE VVERDQLEPR HFEKWVRWAK RHGLGLDFNP TLFSHEKAKD GLTLAHPDQA DATA SEQUENCE IRQFWIDHCI ASRKIGEYFG KELETPCLTN IWIPDGYKDT PSDRLTPRKR DATA SEQUENCE LKESLDQIFA AEINEAYNLD AVESKLFGIG SESYVVGSHE FYLSYALKND DATA SEQUENCE KLCLLDTGHY HPTETVSNKI SAMLLFHDKL ALHVSRPVRW DSDHVVTFDD DATA SEQUENCE ELREIALEIV RNDALDRVLI GLDFFDASIN RIAAWTIGTR NVIKALLFAM DATA SEQUENCE LIPHKQLKEW QETGDYTRRL AVLEEFKTYP LGAIWNEYCE RMNVPIKEEW DATA SEQUENCE LKEIAIYEKE VLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.363 176.300 0.105 0.000 1.140 3 M CA 0.000 55.345 55.300 0.075 0.000 0.988 3 M CB 0.000 32.627 32.600 0.045 0.000 1.302 4 K N 0.270 120.726 120.400 0.093 0.000 2.166 4 K HA 0.231 4.551 4.320 0.001 0.000 0.201 4 K C 1.748 178.450 176.600 0.170 0.000 1.052 4 K CA 1.556 57.923 56.287 0.134 0.000 0.969 4 K CB -0.179 32.372 32.500 0.084 0.000 0.761 4 K HN 0.287 nan 8.250 nan 0.000 0.459 5 S N 0.569 116.335 115.700 0.110 0.000 2.359 5 S HA -0.229 4.241 4.470 0.001 0.000 0.224 5 S C 1.935 176.593 174.600 0.096 0.000 1.035 5 S CA 1.495 59.748 58.200 0.087 0.000 1.018 5 S CB -0.123 63.112 63.200 0.057 0.000 0.876 5 S HN 0.312 nan 8.310 nan 0.000 0.448 6 Q N -0.902 118.964 119.800 0.111 0.000 2.030 6 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 6 Q C 1.949 178.049 176.000 0.168 0.000 0.986 6 Q CA 2.072 57.946 55.803 0.118 0.000 0.843 6 Q CB -0.333 28.476 28.738 0.118 0.000 0.904 6 Q HN 0.712 nan 8.270 nan 0.000 0.420 7 F N 1.511 121.506 119.950 0.074 0.000 2.134 7 F HA -0.199 4.329 4.527 0.001 0.000 0.299 7 F C 2.042 177.899 175.800 0.095 0.000 1.097 7 F CA 1.312 59.369 58.000 0.095 0.000 1.264 7 F CB 0.063 39.111 39.000 0.080 0.000 1.001 7 F HN 0.012 nan 8.300 nan 0.000 0.479 8 E N 0.411 120.644 120.200 0.055 0.000 2.072 8 E HA -0.229 4.122 4.350 0.001 0.000 0.191 8 E C 2.353 178.905 176.600 -0.081 0.000 0.985 8 E CA 1.101 57.464 56.400 -0.063 0.000 0.801 8 E CB -0.562 29.178 29.700 0.066 0.000 0.750 8 E HN 0.460 nan 8.360 nan 0.000 0.452 9 R N 0.820 121.307 120.500 -0.022 0.000 2.083 9 R HA -0.146 4.195 4.340 0.001 0.000 0.237 9 R C 2.251 178.519 176.300 -0.052 0.000 1.137 9 R CA 1.627 57.708 56.100 -0.031 0.000 0.951 9 R CB -0.217 30.074 30.300 -0.016 0.000 0.851 9 R HN 0.129 nan 8.270 nan 0.000 0.434 10 A N 1.247 124.042 122.820 -0.042 0.000 1.877 10 A HA -0.207 4.114 4.320 0.001 0.000 0.216 10 A C 2.108 179.739 177.584 0.078 0.000 1.186 10 A CA 1.674 53.718 52.037 0.010 0.000 0.620 10 A CB -0.600 18.478 19.000 0.130 0.000 0.822 10 A HN 0.427 nan 8.150 nan 0.000 0.443 11 K N -0.311 120.013 120.400 -0.127 0.000 2.113 11 K HA -0.171 4.150 4.320 0.001 0.000 0.208 11 K C 1.775 178.383 176.600 0.014 0.000 1.047 11 K CA 1.779 57.988 56.287 -0.130 0.000 0.928 11 K CB -0.337 31.910 32.500 -0.421 0.000 0.716 11 K HN 0.578 nan 8.250 nan 0.000 0.446 12 I N 0.585 121.148 120.570 -0.012 0.000 2.233 12 I HA -0.220 3.951 4.170 0.001 0.000 0.243 12 I C 2.305 178.457 176.117 0.058 0.000 1.093 12 I CA 1.152 62.462 61.300 0.017 0.000 1.380 12 I CB -0.257 37.737 38.000 -0.010 0.000 1.067 12 I HN 0.241 nan 8.210 nan 0.000 0.413 13 E N 0.232 120.444 120.200 0.019 0.000 2.085 13 E HA -0.237 4.114 4.350 0.001 0.000 0.194 13 E C 2.198 178.919 176.600 0.202 0.000 0.994 13 E CA 1.609 58.006 56.400 -0.005 0.000 0.801 13 E CB -0.090 29.461 29.700 -0.248 0.000 0.743 13 E HN 0.492 nan 8.360 nan 0.000 0.453 14 Y N -0.115 120.352 120.300 0.278 0.000 2.263 14 Y HA -0.046 4.505 4.550 0.001 0.000 0.292 14 Y C 2.513 178.614 175.900 0.335 0.000 1.130 14 Y CA 1.164 59.488 58.100 0.373 0.000 1.179 14 Y CB -0.674 37.922 38.460 0.227 0.000 0.998 14 Y HN 0.077 nan 8.280 nan 0.000 0.532 15 G N -0.500 108.502 108.800 0.337 0.000 2.448 15 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 15 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 15 G C 1.355 176.360 174.900 0.175 0.000 1.127 15 G CA 0.621 45.846 45.100 0.209 0.000 0.766 15 G HN 0.419 nan 8.290 nan 0.000 0.552 16 Q N -1.172 118.725 119.800 0.162 0.000 2.439 16 Q HA -0.097 4.244 4.340 0.001 0.000 0.211 16 Q C 1.375 177.324 176.000 -0.086 0.000 0.978 16 Q CA 0.694 56.500 55.803 0.005 0.000 0.897 16 Q CB -0.097 28.595 28.738 -0.077 0.000 0.956 16 Q HN 0.793 nan 8.270 nan 0.000 0.483 17 W N -0.671 120.714 121.300 0.142 0.000 3.239 17 W HA 0.311 4.971 4.660 0.001 0.000 0.348 17 W C 1.167 177.718 176.519 0.053 0.000 1.183 17 W CA 0.339 57.755 57.345 0.118 0.000 1.819 17 W CB 0.677 30.248 29.460 0.185 0.000 1.091 17 W HN 0.164 nan 8.180 nan 0.000 0.629 18 G N 0.992 109.918 108.800 0.209 0.000 2.162 18 G HA2 -0.339 3.621 3.960 0.001 0.000 0.260 18 G HA3 -0.339 3.621 3.960 0.001 0.000 0.260 18 G C 0.087 175.068 174.900 0.135 0.000 0.976 18 G CA -0.154 45.026 45.100 0.132 0.000 0.655 18 G HN 0.193 nan 8.290 nan 0.000 0.533 19 I N 1.399 122.092 120.570 0.205 0.000 2.396 19 I HA 0.229 4.399 4.170 0.001 0.000 0.289 19 I C -0.068 176.117 176.117 0.114 0.000 1.056 19 I CA -0.355 61.030 61.300 0.141 0.000 1.365 19 I CB 1.051 39.167 38.000 0.193 0.000 1.407 19 I HN -0.035 nan 8.210 nan 0.000 0.509 20 D N 6.633 127.064 120.400 0.051 0.000 2.456 20 D HA 0.078 4.718 4.640 0.001 0.000 0.219 20 D C 1.192 177.500 176.300 0.012 0.000 1.126 20 D CA -0.175 53.849 54.000 0.040 0.000 0.890 20 D CB 1.366 42.187 40.800 0.036 0.000 1.025 20 D HN 0.432 nan 8.370 nan 0.000 0.511 21 V N 2.342 122.257 119.914 0.002 0.000 2.453 21 V HA -0.190 3.931 4.120 0.001 0.000 0.252 21 V C 1.601 177.741 176.094 0.075 0.000 1.068 21 V CA 1.332 63.624 62.300 -0.013 0.000 1.070 21 V CB -0.175 31.623 31.823 -0.042 0.000 0.664 21 V HN 0.308 nan 8.190 nan 0.000 0.461 22 E N 0.311 120.572 120.200 0.101 0.000 2.107 22 E HA -0.185 4.166 4.350 0.001 0.000 0.191 22 E C 2.155 178.802 176.600 0.080 0.000 0.982 22 E CA 1.577 58.054 56.400 0.128 0.000 0.809 22 E CB -0.206 29.568 29.700 0.124 0.000 0.756 22 E HN 0.790 nan 8.360 nan 0.000 0.459 23 E N 1.138 121.369 120.200 0.050 0.000 2.058 23 E HA -0.159 4.192 4.350 0.001 0.000 0.194 23 E C 1.936 178.547 176.600 0.017 0.000 0.997 23 E CA 1.519 57.937 56.400 0.030 0.000 0.801 23 E CB -0.308 29.404 29.700 0.020 0.000 0.746 23 E HN 0.218 nan 8.360 nan 0.000 0.450 24 A N 0.500 123.320 122.820 -0.000 0.000 1.892 24 A HA -0.208 4.113 4.320 0.001 0.000 0.218 24 A C 2.295 179.859 177.584 -0.033 0.000 1.188 24 A CA 1.689 53.707 52.037 -0.032 0.000 0.631 24 A CB -0.845 18.112 19.000 -0.072 0.000 0.822 24 A HN 0.327 nan 8.150 nan 0.000 0.447 25 L N -1.363 119.866 121.223 0.011 0.000 2.093 25 L HA -0.184 4.156 4.340 0.001 0.000 0.208 25 L C 2.624 179.557 176.870 0.105 0.000 1.085 25 L CA 1.875 56.741 54.840 0.042 0.000 0.755 25 L CB -0.687 41.490 42.059 0.197 0.000 0.904 25 L HN 0.516 nan 8.230 nan 0.000 0.435 26 E N 0.053 120.303 120.200 0.083 0.000 2.106 26 E HA -0.247 4.104 4.350 0.001 0.000 0.192 26 E C 2.240 178.868 176.600 0.048 0.000 0.984 26 E CA 0.910 57.352 56.400 0.072 0.000 0.806 26 E CB 0.141 29.871 29.700 0.050 0.000 0.750 26 E HN 0.141 nan 8.360 nan 0.000 0.458 27 R N 0.332 120.846 120.500 0.023 0.000 2.073 27 R HA -0.088 4.252 4.340 0.001 0.000 0.229 27 R C 2.136 178.441 176.300 0.008 0.000 1.120 27 R CA 0.878 56.983 56.100 0.009 0.000 0.967 27 R CB -0.662 29.635 30.300 -0.005 0.000 0.862 27 R HN 0.205 nan 8.270 nan 0.000 0.436 28 L N 1.535 122.748 121.223 -0.016 0.000 2.042 28 L HA -0.184 4.156 4.340 0.001 0.000 0.210 28 L C 1.856 178.764 176.870 0.063 0.000 1.076 28 L CA 2.241 57.056 54.840 -0.041 0.000 0.749 28 L CB -0.517 41.399 42.059 -0.238 0.000 0.893 28 L HN 0.373 nan 8.230 nan 0.000 0.432 29 K N -1.557 118.932 120.400 0.148 0.000 2.280 29 K HA -0.173 4.147 4.320 0.001 0.000 0.202 29 K C 1.736 178.369 176.600 0.056 0.000 1.047 29 K CA 1.495 57.901 56.287 0.198 0.000 0.942 29 K CB -0.469 32.143 32.500 0.186 0.000 0.739 29 K HN 0.491 nan 8.250 nan 0.000 0.457 30 Q N 1.265 121.086 119.800 0.034 0.000 2.451 30 Q HA 0.047 4.388 4.340 0.001 0.000 0.206 30 Q C 0.336 176.336 176.000 -0.001 0.000 0.947 30 Q CA 0.334 56.137 55.803 -0.000 0.000 0.937 30 Q CB 0.677 29.417 28.738 0.003 0.000 1.025 30 Q HN 0.289 nan 8.270 nan 0.000 0.511 31 V N 2.321 122.252 119.914 0.028 0.000 2.385 31 V HA 0.321 4.442 4.120 0.001 0.000 0.269 31 V C -2.525 173.617 176.094 0.079 0.000 1.043 31 V CA -2.170 60.157 62.300 0.046 0.000 0.906 31 V CB 0.998 32.851 31.823 0.051 0.000 0.995 31 V HN -0.041 nan 8.190 nan 0.000 0.467 32 P HA 0.417 nan 4.420 nan 0.000 0.284 32 P C -1.056 176.374 177.300 0.217 0.000 1.253 32 P CA -0.363 62.819 63.100 0.135 0.000 0.800 32 P CB 1.441 33.165 31.700 0.040 0.000 0.961 33 I N 1.463 122.247 120.570 0.357 0.000 2.378 33 I HA 0.170 4.340 4.170 0.001 0.000 0.291 33 I C 0.810 176.945 176.117 0.029 0.000 0.992 33 I CA -0.850 60.506 61.300 0.093 0.000 1.154 33 I CB 1.114 39.065 38.000 -0.081 0.000 1.315 33 I HN 0.310 nan 8.210 nan 0.000 0.448 34 S N 7.080 122.787 115.700 0.012 0.000 2.405 34 S HA 0.456 4.926 4.470 0.001 0.000 0.291 34 S C -0.167 174.367 174.600 -0.111 0.000 1.137 34 S CA -0.392 57.792 58.200 -0.028 0.000 1.061 34 S CB -0.437 62.776 63.200 0.022 0.000 1.001 34 S HN 0.354 nan 8.310 nan 0.000 0.507 35 I N 7.205 127.663 120.570 -0.187 0.000 2.325 35 I HA 0.215 4.386 4.170 0.001 0.000 0.291 35 I C 0.690 176.572 176.117 -0.391 0.000 1.019 35 I CA -0.697 60.428 61.300 -0.292 0.000 1.302 35 I CB 0.665 38.378 38.000 -0.479 0.000 1.401 35 I HN 0.666 nan 8.210 nan 0.000 0.485 36 H N 5.782 124.465 119.070 -0.644 0.000 2.848 36 H HA 0.046 4.603 4.556 0.001 0.000 0.317 36 H C 1.164 176.035 175.328 -0.760 0.000 1.046 36 H CA -1.246 54.150 56.048 -1.086 0.000 1.470 36 H CB 0.365 28.914 29.762 -2.023 0.000 1.483 36 H HN 0.914 nan 8.280 nan 0.000 0.548 37 C N 2.168 121.100 119.300 -0.614 0.000 2.419 37 C HA -0.108 4.352 4.460 0.001 0.000 0.281 37 C C 2.217 177.142 174.990 -0.109 0.000 1.336 37 C CA 0.042 58.872 59.018 -0.314 0.000 1.770 37 C CB -2.016 25.428 27.740 -0.494 0.000 1.929 37 C HN 0.977 nan 8.230 nan 0.000 0.509 38 W N 1.452 122.728 121.300 -0.040 0.000 2.699 38 W HA 0.187 4.848 4.660 0.001 0.000 0.249 38 W C 2.151 178.698 176.519 0.046 0.000 1.280 38 W CA 0.516 57.905 57.345 0.074 0.000 1.345 38 W CB -0.990 28.569 29.460 0.165 0.000 1.128 38 W HN 0.273 nan 8.180 nan 0.000 0.642 39 Q N 1.936 121.582 119.800 -0.257 0.000 2.181 39 Q HA -0.061 4.280 4.340 0.001 0.000 0.205 39 Q C 2.291 178.032 176.000 -0.432 0.000 0.980 39 Q CA 2.528 58.081 55.803 -0.418 0.000 0.862 39 Q CB -0.914 27.152 28.738 -1.120 0.000 0.905 39 Q HN 0.387 nan 8.270 nan 0.000 0.429 40 G N 0.112 108.751 108.800 -0.269 0.000 2.443 40 G HA2 -0.182 3.778 3.960 0.001 0.000 0.219 40 G HA3 -0.182 3.778 3.960 0.001 0.000 0.219 40 G C 0.402 175.363 174.900 0.103 0.000 1.131 40 G CA 0.974 46.026 45.100 -0.079 0.000 0.775 40 G HN 0.620 nan 8.290 nan 0.000 0.547 41 D N -0.711 119.799 120.400 0.183 0.000 2.740 41 D HA 0.122 4.762 4.640 0.001 0.000 0.301 41 D C -0.330 176.065 176.300 0.158 0.000 1.408 41 D CA -0.480 53.640 54.000 0.200 0.000 0.808 41 D CB -0.456 40.513 40.800 0.281 0.000 1.128 41 D HN 0.062 nan 8.370 nan 0.000 0.465 42 D N 0.745 121.223 120.400 0.130 0.000 2.737 42 D HA -0.188 4.453 4.640 0.001 0.000 0.233 42 D C 0.817 177.160 176.300 0.071 0.000 1.155 42 D CA 1.054 55.120 54.000 0.111 0.000 0.667 42 D CB -1.641 39.216 40.800 0.096 0.000 1.060 42 D HN 0.403 nan 8.370 nan 0.000 0.427 43 V N -3.942 116.064 119.914 0.154 0.000 4.554 43 V HA -0.265 3.856 4.120 0.001 0.000 0.260 43 V C 2.256 178.367 176.094 0.028 0.000 0.402 43 V CA 1.559 63.928 62.300 0.115 0.000 0.845 43 V CB -2.140 29.556 31.823 -0.212 0.000 0.843 43 V HN 0.526 nan 8.190 nan 0.000 1.359 44 G N 0.064 108.877 108.800 0.021 0.000 2.414 44 G HA2 0.430 4.391 3.960 0.001 0.000 0.215 44 G HA3 0.430 4.391 3.960 0.001 0.000 0.215 44 G C 1.310 176.018 174.900 -0.320 0.000 1.188 44 G CA 1.409 46.461 45.100 -0.079 0.000 0.783 44 G HN 2.354 nan 8.290 nan 0.000 0.537 45 G N -1.321 107.007 108.800 -0.786 0.000 2.855 45 G HA2 -0.138 3.823 3.960 0.001 0.000 0.352 45 G HA3 -0.138 3.823 3.960 0.001 0.000 0.352 45 G C 0.145 174.548 174.900 -0.828 0.000 1.415 45 G CA 0.003 44.247 45.100 -1.427 0.000 0.871 45 G HN 0.608 nan 8.290 nan 0.000 0.543 46 F N 0.299 120.143 119.950 -0.176 0.000 2.683 46 F HA 0.331 4.859 4.527 0.001 0.000 0.306 46 F C 1.291 177.076 175.800 -0.026 0.000 1.102 46 F CA -0.322 57.657 58.000 -0.035 0.000 1.244 46 F CB 0.608 39.635 39.000 0.046 0.000 1.029 46 F HN 0.425 nan 8.300 nan 0.000 0.545 47 E N 1.963 122.194 120.200 0.051 0.000 2.502 47 E HA 0.067 4.417 4.350 0.001 0.000 0.261 47 E C -0.323 176.299 176.600 0.036 0.000 0.974 47 E CA 0.051 56.472 56.400 0.036 0.000 0.936 47 E CB 0.787 30.488 29.700 0.001 0.000 0.926 47 E HN 0.187 nan 8.360 nan 0.000 0.459 62 D N 0.250 120.685 120.400 0.057 0.000 2.315 62 D HA 0.315 4.956 4.640 0.001 0.000 0.275 62 D C 0.134 176.493 176.300 0.100 0.000 1.218 62 D CA -0.674 53.380 54.000 0.090 0.000 1.040 62 D CB -0.401 40.466 40.800 0.111 0.000 1.123 62 D HN 0.188 nan 8.370 nan 0.000 0.541 63 Y N 1.108 121.427 120.300 0.031 0.000 2.811 63 Y HA 0.140 4.690 4.550 0.001 0.000 0.334 63 Y C -1.712 174.206 175.900 0.030 0.000 1.247 63 Y CA -0.891 57.227 58.100 0.029 0.000 1.526 63 Y CB 0.032 38.508 38.460 0.027 0.000 1.284 63 Y HN 0.176 nan 8.280 nan 0.000 0.586 64 P HA 0.300 nan 4.420 nan 0.000 0.281 64 P C 0.013 177.310 177.300 -0.005 0.000 1.249 64 P CA 0.313 63.319 63.100 -0.157 0.000 0.810 64 P CB 1.375 32.933 31.700 -0.235 0.000 1.008 65 G N 0.882 109.706 108.800 0.040 0.000 2.131 65 G HA2 -0.173 3.788 3.960 0.001 0.000 0.201 65 G HA3 -0.173 3.788 3.960 0.001 0.000 0.201 65 G C 0.040 175.013 174.900 0.120 0.000 1.000 65 G CA 0.036 45.184 45.100 0.079 0.000 0.680 65 G HN 0.839 nan 8.290 nan 0.000 0.514 66 K N 0.078 120.550 120.400 0.119 0.000 2.319 66 K HA 0.677 4.998 4.320 0.001 0.000 0.265 66 K C 0.706 177.391 176.600 0.142 0.000 1.000 66 K CA 0.023 56.388 56.287 0.130 0.000 0.943 66 K CB 0.912 33.486 32.500 0.123 0.000 0.950 66 K HN 0.990 nan 8.250 nan 0.000 0.485 67 A N 1.492 124.420 122.820 0.180 0.000 2.407 67 A HA 0.179 4.500 4.320 0.001 0.000 0.248 67 A C 0.833 178.558 177.584 0.235 0.000 1.082 67 A CA 0.057 52.222 52.037 0.213 0.000 0.785 67 A CB 0.103 19.270 19.000 0.279 0.000 1.020 67 A HN 0.922 nan 8.150 nan 0.000 0.489 68 T N -2.274 112.406 114.554 0.209 0.000 3.016 68 T HA 0.332 4.683 4.350 0.001 0.000 0.271 68 T C 0.393 175.224 174.700 0.218 0.000 0.968 68 T CA 0.691 62.919 62.100 0.212 0.000 0.891 68 T CB -0.456 68.485 68.868 0.123 0.000 1.149 68 T HN 1.247 nan 8.240 nan 0.000 0.524 69 T N -1.292 113.342 114.554 0.134 0.000 2.903 69 T HA 0.581 4.931 4.350 0.001 0.000 0.299 69 T C -2.529 171.984 174.700 -0.310 0.000 1.093 69 T CA -1.754 60.249 62.100 -0.162 0.000 1.002 69 T CB 2.035 70.812 68.868 -0.151 0.000 1.127 69 T HN -0.348 nan 8.240 nan 0.000 0.488 70 P HA -0.204 nan 4.420 nan 0.000 0.219 70 P C 1.047 178.146 177.300 -0.336 0.000 1.158 70 P CA 1.566 64.321 63.100 -0.575 0.000 0.895 70 P CB 0.074 31.354 31.700 -0.701 0.000 0.792 71 E N -0.299 119.730 120.200 -0.286 0.000 2.106 71 E HA -0.153 4.198 4.350 0.001 0.000 0.192 71 E C 1.998 178.546 176.600 -0.086 0.000 0.984 71 E CA 1.051 57.327 56.400 -0.206 0.000 0.806 71 E CB -0.857 28.756 29.700 -0.146 0.000 0.750 71 E HN 0.442 nan 8.360 nan 0.000 0.458 72 E N 0.288 120.476 120.200 -0.020 0.000 2.077 72 E HA -0.178 4.172 4.350 0.001 0.000 0.193 72 E C 1.951 178.640 176.600 0.148 0.000 0.989 72 E CA 0.771 57.217 56.400 0.078 0.000 0.800 72 E CB -0.123 29.634 29.700 0.096 0.000 0.746 72 E HN 0.104 nan 8.360 nan 0.000 0.452 73 L N 1.254 122.581 121.223 0.173 0.000 2.027 73 L HA -0.143 4.198 4.340 0.001 0.000 0.206 73 L C 2.178 179.144 176.870 0.160 0.000 1.074 73 L CA 1.674 56.687 54.840 0.289 0.000 0.745 73 L CB -0.161 42.200 42.059 0.504 0.000 0.898 73 L HN -0.079 nan 8.230 nan 0.000 0.433 74 R N -1.279 119.164 120.500 -0.095 0.000 2.127 74 R HA -0.174 4.167 4.340 0.001 0.000 0.238 74 R C 2.266 178.577 176.300 0.018 0.000 1.134 74 R CA 1.833 57.727 56.100 -0.342 0.000 0.975 74 R CB -0.344 29.424 30.300 -0.886 0.000 0.865 74 R HN 0.447 nan 8.270 nan 0.000 0.447 75 M N 0.425 120.080 119.600 0.091 0.000 2.156 75 M HA -0.136 4.345 4.480 0.001 0.000 0.264 75 M C 0.898 177.332 176.300 0.224 0.000 1.067 75 M CA 1.614 57.026 55.300 0.187 0.000 1.131 75 M CB 0.048 32.776 32.600 0.214 0.000 1.368 75 M HN -0.006 nan 8.290 nan 0.000 0.416 76 D N 0.813 121.390 120.400 0.295 0.000 2.092 76 D HA -0.170 4.471 4.640 0.001 0.000 0.193 76 D C 2.001 178.448 176.300 0.244 0.000 0.994 76 D CA 1.315 55.527 54.000 0.354 0.000 0.828 76 D CB -0.614 40.481 40.800 0.492 0.000 0.963 76 D HN 0.337 nan 8.370 nan 0.000 0.450 77 L N 0.826 122.136 121.223 0.144 0.000 2.021 77 L HA -0.247 4.094 4.340 0.001 0.000 0.215 77 L C 2.401 179.252 176.870 -0.031 0.000 1.074 77 L CA 1.515 56.285 54.840 -0.116 0.000 0.760 77 L CB -0.415 41.658 42.059 0.023 0.000 0.889 77 L HN 0.077 nan 8.230 nan 0.000 0.433 78 E N -0.337 119.917 120.200 0.090 0.000 2.077 78 E HA -0.283 4.067 4.350 0.001 0.000 0.193 78 E C 2.094 178.649 176.600 -0.074 0.000 0.989 78 E CA 1.323 57.714 56.400 -0.016 0.000 0.800 78 E CB 0.004 29.731 29.700 0.044 0.000 0.746 78 E HN 0.247 nan 8.360 nan 0.000 0.452 79 K N 1.198 121.536 120.400 -0.104 0.000 2.009 79 K HA -0.152 4.169 4.320 0.001 0.000 0.210 79 K C 1.935 178.456 176.600 -0.132 0.000 1.049 79 K CA 1.594 57.740 56.287 -0.236 0.000 0.929 79 K CB -0.403 31.690 32.500 -0.679 0.000 0.714 79 K HN 0.088 nan 8.250 nan 0.000 0.440 80 A N 0.539 123.325 122.820 -0.056 0.000 1.908 80 A HA -0.126 4.194 4.320 0.001 0.000 0.218 80 A C 2.044 179.576 177.584 -0.086 0.000 1.181 80 A CA 1.547 53.577 52.037 -0.012 0.000 0.627 80 A CB -0.721 18.319 19.000 0.067 0.000 0.818 80 A HN 0.317 nan 8.150 nan 0.000 0.445 81 L N 0.816 121.960 121.223 -0.131 0.000 2.046 81 L HA -0.150 4.191 4.340 0.001 0.000 0.208 81 L C 2.948 179.775 176.870 -0.072 0.000 1.077 81 L CA 2.418 57.190 54.840 -0.115 0.000 0.747 81 L CB -1.271 40.697 42.059 -0.151 0.000 0.896 81 L HN 0.640 nan 8.230 nan 0.000 0.432 82 S N -1.377 114.279 115.700 -0.073 0.000 2.465 82 S HA -0.126 4.345 4.470 0.001 0.000 0.241 82 S C 1.633 176.210 174.600 -0.038 0.000 1.000 82 S CA 0.899 59.069 58.200 -0.051 0.000 0.964 82 S CB -0.431 62.741 63.200 -0.046 0.000 0.763 82 S HN 0.480 nan 8.310 nan 0.000 0.512 83 L N 0.116 121.316 121.223 -0.038 0.000 2.693 83 L HA 0.526 4.866 4.340 0.001 0.000 0.235 83 L C -0.075 176.750 176.870 -0.076 0.000 1.127 83 L CA -0.063 54.760 54.840 -0.028 0.000 0.914 83 L CB 0.113 42.184 42.059 0.020 0.000 1.193 83 L HN 0.238 nan 8.230 nan 0.000 0.502 84 I N 2.249 122.785 120.570 -0.057 0.000 2.355 84 I HA 0.293 4.464 4.170 0.001 0.000 0.288 84 I C -2.095 174.046 176.117 0.040 0.000 0.999 84 I CA -2.037 59.246 61.300 -0.028 0.000 1.163 84 I CB 1.800 39.759 38.000 -0.069 0.000 1.316 84 I HN -0.191 nan 8.210 nan 0.000 0.454 85 P HA 0.180 nan 4.420 nan 0.000 0.269 85 P C 0.304 177.689 177.300 0.141 0.000 1.209 85 P CA 0.622 63.707 63.100 -0.026 0.000 0.776 85 P CB 0.798 32.433 31.700 -0.108 0.000 0.876 86 G N 1.307 110.092 108.800 -0.024 0.000 2.698 86 G HA2 -0.095 3.866 3.960 0.001 0.000 0.225 86 G HA3 -0.095 3.866 3.960 0.001 0.000 0.225 86 G C -1.234 173.485 174.900 -0.303 0.000 1.345 86 G CA -0.655 44.384 45.100 -0.103 0.000 0.871 86 G HN 0.645 nan 8.290 nan 0.000 0.540 87 K N 0.431 120.478 120.400 -0.587 0.000 2.324 87 K HA 0.669 4.989 4.320 0.001 0.000 0.253 87 K C -0.168 175.932 176.600 -0.833 0.000 0.932 87 K CA -0.664 55.308 56.287 -0.526 0.000 0.799 87 K CB 1.529 33.865 32.500 -0.273 0.000 1.154 87 K HN 0.690 nan 8.250 nan 0.000 0.425 88 H N 1.011 120.032 119.070 -0.083 0.000 3.766 88 H HA 0.550 5.106 4.556 0.001 0.000 0.346 88 H C -0.250 175.020 175.328 -0.098 0.000 1.689 88 H CA -0.666 55.332 56.048 -0.083 0.000 1.205 88 H CB 1.402 31.107 29.762 -0.096 0.000 1.575 88 H HN 0.314 nan 8.280 nan 0.000 0.704 89 R N -0.011 120.529 120.500 0.067 0.000 2.808 89 R HA 0.584 4.924 4.340 0.001 0.000 0.272 89 R C -1.315 174.943 176.300 -0.069 0.000 0.995 89 R CA -0.896 55.194 56.100 -0.017 0.000 0.917 89 R CB 2.809 33.111 30.300 0.004 0.000 1.217 89 R HN 0.124 nan 8.270 nan 0.000 0.471 90 V N 1.869 121.739 119.914 -0.073 0.000 2.495 90 V HA 0.298 4.418 4.120 0.001 0.000 0.298 90 V C -0.680 175.349 176.094 -0.108 0.000 1.031 90 V CA -0.857 61.375 62.300 -0.113 0.000 0.871 90 V CB 1.740 33.565 31.823 0.003 0.000 0.988 90 V HN 0.597 nan 8.190 nan 0.000 0.432 91 N N 4.644 123.256 118.700 -0.147 0.000 2.425 91 N HA 0.541 5.281 4.740 0.001 0.000 0.268 91 N C -1.126 174.378 175.510 -0.009 0.000 0.991 91 N CA -0.243 52.786 53.050 -0.035 0.000 0.931 91 N CB 1.013 39.477 38.487 -0.038 0.000 1.130 91 N HN 0.604 nan 8.380 nan 0.000 0.493 92 L N 2.640 123.920 121.223 0.095 0.000 2.334 92 L HA 0.368 4.709 4.340 0.001 0.000 0.276 92 L C 0.073 177.025 176.870 0.137 0.000 1.014 92 L CA -0.907 53.986 54.840 0.090 0.000 0.815 92 L CB 1.557 43.654 42.059 0.064 0.000 1.268 92 L HN 0.421 nan 8.230 nan 0.000 0.428 93 H N 1.350 120.569 119.070 0.247 0.000 2.489 93 H HA 0.212 4.768 4.556 0.001 0.000 0.322 93 H C 0.679 176.184 175.328 0.296 0.000 1.091 93 H CA 0.204 56.333 56.048 0.134 0.000 1.291 93 H CB 2.241 32.134 29.762 0.219 0.000 1.436 93 H HN 0.852 nan 8.280 nan 0.000 0.480 94 A N 4.826 127.709 122.820 0.105 0.000 1.969 94 A HA -0.263 4.058 4.320 0.001 0.000 0.223 94 A C 2.189 180.141 177.584 0.613 0.000 1.218 94 A CA 2.252 54.602 52.037 0.522 0.000 0.667 94 A CB -1.097 18.149 19.000 0.410 0.000 0.826 94 A HN 0.842 nan 8.150 nan 0.000 0.472 95 I N -4.937 115.817 120.570 0.307 0.000 3.164 95 I HA -0.079 4.092 4.170 0.001 0.000 0.278 95 I C 1.234 177.321 176.117 -0.049 0.000 1.320 95 I CA 1.097 62.435 61.300 0.063 0.000 1.422 95 I CB -0.438 37.452 38.000 -0.183 0.000 1.066 95 I HN 0.288 nan 8.210 nan 0.000 0.503 96 Y N 1.802 122.336 120.300 0.390 0.000 2.485 96 Y HA 0.559 5.109 4.550 0.001 0.000 0.260 96 Y C 1.726 178.102 175.900 0.794 0.000 1.173 96 Y CA -0.328 58.044 58.100 0.454 0.000 1.252 96 Y CB -0.023 38.694 38.460 0.429 0.000 1.123 96 Y HN 0.209 nan 8.280 nan 0.000 0.524 97 A N 1.017 124.188 122.820 0.585 0.000 2.587 97 A HA -0.038 4.283 4.320 0.001 0.000 0.233 97 A C 0.137 177.802 177.584 0.135 0.000 1.049 97 A CA 0.208 52.157 52.037 -0.147 0.000 0.754 97 A CB -0.043 18.917 19.000 -0.067 0.000 0.977 97 A HN 0.488 nan 8.150 nan 0.000 0.509 98 E N 1.031 121.229 120.200 -0.004 0.000 2.092 98 E HA 0.321 4.672 4.350 0.001 0.000 0.271 98 E C 0.609 177.238 176.600 0.048 0.000 0.919 98 E CA 0.217 56.641 56.400 0.039 0.000 0.760 98 E CB 0.965 30.639 29.700 -0.044 0.000 1.106 98 E HN 0.765 nan 8.360 nan 0.000 0.408 99 T N -0.885 113.697 114.554 0.047 0.000 3.054 99 T HA 0.046 4.396 4.350 0.001 0.000 0.255 99 T C 0.062 174.797 174.700 0.058 0.000 1.035 99 T CA -0.452 61.696 62.100 0.079 0.000 0.941 99 T CB 0.108 68.970 68.868 -0.011 0.000 1.026 99 T HN 0.444 nan 8.240 nan 0.000 0.533 100 D N 1.667 122.078 120.400 0.017 0.000 2.718 100 D HA -0.138 4.502 4.640 0.001 0.000 0.242 100 D C 1.250 177.551 176.300 0.001 0.000 1.123 100 D CA 1.011 55.010 54.000 -0.001 0.000 0.690 100 D CB -1.762 39.041 40.800 0.005 0.000 1.059 100 D HN 0.878 nan 8.370 nan 0.000 0.429 101 G N -0.293 108.506 108.800 -0.002 0.000 2.200 101 G HA2 -0.387 3.574 3.960 0.001 0.000 0.268 101 G HA3 -0.387 3.574 3.960 0.001 0.000 0.268 101 G C 0.435 175.338 174.900 0.005 0.000 0.986 101 G CA 1.045 46.145 45.100 0.000 0.000 0.677 101 G HN 0.446 nan 8.290 nan 0.000 0.532 102 K N 0.227 120.634 120.400 0.012 0.000 2.144 102 K HA 0.493 4.814 4.320 0.001 0.000 0.270 102 K C 0.574 177.174 176.600 0.001 0.000 1.005 102 K CA -0.218 56.077 56.287 0.013 0.000 0.932 102 K CB 2.359 34.878 32.500 0.032 0.000 1.021 102 K HN 0.621 nan 8.250 nan 0.000 0.462 103 V N 0.929 120.841 119.914 -0.004 0.000 2.368 103 V HA 0.281 4.401 4.120 0.001 0.000 0.266 103 V C -0.347 175.734 176.094 -0.021 0.000 1.045 103 V CA -0.567 61.725 62.300 -0.013 0.000 0.899 103 V CB 1.039 32.854 31.823 -0.014 0.000 1.006 103 V HN 0.345 nan 8.190 nan 0.000 0.470 104 V N 6.162 126.046 119.914 -0.050 0.000 2.398 104 V HA 0.493 4.613 4.120 0.001 0.000 0.286 104 V C 0.322 176.398 176.094 -0.030 0.000 1.026 104 V CA -0.581 61.677 62.300 -0.071 0.000 0.868 104 V CB 1.443 33.123 31.823 -0.238 0.000 0.982 104 V HN 0.933 nan 8.190 nan 0.000 0.443 105 E N 3.442 123.649 120.200 0.012 0.000 2.373 105 E HA 0.258 4.609 4.350 0.001 0.000 0.263 105 E C 0.942 177.559 176.600 0.027 0.000 1.073 105 E CA -0.314 56.129 56.400 0.071 0.000 0.894 105 E CB 1.194 30.964 29.700 0.118 0.000 1.008 105 E HN 0.438 nan 8.360 nan 0.000 0.420 106 R N 1.087 121.576 120.500 -0.019 0.000 2.117 106 R HA -0.176 4.164 4.340 0.001 0.000 0.243 106 R C 1.291 177.448 176.300 -0.239 0.000 1.143 106 R CA 1.811 57.734 56.100 -0.296 0.000 0.968 106 R CB -0.070 29.751 30.300 -0.799 0.000 0.863 106 R HN 0.522 nan 8.270 nan 0.000 0.444 107 D N -0.051 120.124 120.400 -0.375 0.000 2.371 107 D HA -0.135 4.506 4.640 0.001 0.000 0.221 107 D C 0.873 177.158 176.300 -0.024 0.000 0.986 107 D CA 0.717 54.584 54.000 -0.221 0.000 0.899 107 D CB -0.032 40.574 40.800 -0.323 0.000 0.902 107 D HN 0.142 nan 8.370 nan 0.000 0.530 108 Q N -0.189 119.624 119.800 0.022 0.000 2.204 108 Q HA 0.181 4.522 4.340 0.001 0.000 0.209 108 Q C -0.120 175.965 176.000 0.141 0.000 0.861 108 Q CA -0.446 55.399 55.803 0.070 0.000 0.971 108 Q CB 0.652 29.426 28.738 0.059 0.000 1.095 108 Q HN 0.231 nan 8.270 nan 0.000 0.486 109 L N 1.275 122.606 121.223 0.180 0.000 2.326 109 L HA 0.276 4.616 4.340 0.001 0.000 0.278 109 L C 0.187 177.285 176.870 0.380 0.000 1.092 109 L CA 0.218 55.247 54.840 0.315 0.000 0.810 109 L CB 0.843 43.140 42.059 0.396 0.000 1.153 109 L HN 0.038 nan 8.230 nan 0.000 0.439 110 E N 4.121 124.665 120.200 0.574 0.000 2.392 110 E HA 0.368 4.718 4.350 0.001 0.000 0.269 110 E C -1.912 174.772 176.600 0.140 0.000 0.924 110 E CA -1.584 54.941 56.400 0.208 0.000 0.784 110 E CB 1.978 31.696 29.700 0.029 0.000 1.292 110 E HN 0.292 nan 8.360 nan 0.000 0.447 111 P HA -0.243 nan 4.420 nan 0.000 0.216 111 P C 0.677 177.908 177.300 -0.116 0.000 1.154 111 P CA 1.559 64.527 63.100 -0.220 0.000 0.865 111 P CB 0.113 31.280 31.700 -0.888 0.000 0.789 112 R N -1.083 119.261 120.500 -0.260 0.000 2.234 112 R HA -0.240 4.100 4.340 0.001 0.000 0.262 112 R C 1.863 178.031 176.300 -0.221 0.000 1.150 112 R CA 1.755 57.682 56.100 -0.288 0.000 0.981 112 R CB -1.641 28.365 30.300 -0.489 0.000 0.899 112 R HN 0.498 nan 8.270 nan 0.000 0.458 113 H N -1.409 117.681 119.070 0.034 0.000 2.539 113 H HA 0.071 4.628 4.556 0.001 0.000 0.267 113 H C 0.514 175.597 175.328 -0.410 0.000 0.982 113 H CA 0.558 56.508 56.048 -0.163 0.000 1.146 113 H CB 0.198 29.830 29.762 -0.217 0.000 1.382 113 H HN 0.242 nan 8.280 nan 0.000 0.577 114 F N -0.025 120.177 119.950 0.421 0.000 2.775 114 F HA 0.163 4.691 4.527 0.001 0.000 0.313 114 F C 1.924 178.060 175.800 0.559 0.000 1.121 114 F CA -0.300 58.062 58.000 0.604 0.000 1.206 114 F CB 0.861 40.262 39.000 0.669 0.000 1.052 114 F HN 0.004 nan 8.300 nan 0.000 0.524 115 E N 1.170 121.648 120.200 0.462 0.000 2.107 115 E HA -0.134 4.216 4.350 0.001 0.000 0.191 115 E C 1.708 178.471 176.600 0.271 0.000 0.982 115 E CA 1.064 57.704 56.400 0.400 0.000 0.809 115 E CB 0.318 30.163 29.700 0.243 0.000 0.756 115 E HN 0.268 nan 8.360 nan 0.000 0.459 116 K N -0.129 120.370 120.400 0.165 0.000 2.032 116 K HA -0.161 4.160 4.320 0.001 0.000 0.209 116 K C 1.808 178.478 176.600 0.116 0.000 1.048 116 K CA 1.816 58.131 56.287 0.047 0.000 0.927 116 K CB -0.442 31.979 32.500 -0.132 0.000 0.712 116 K HN 0.186 nan 8.250 nan 0.000 0.441 117 W N -0.032 121.398 121.300 0.217 0.000 2.333 117 W HA -0.224 4.436 4.660 0.001 0.000 0.316 117 W C 2.003 178.647 176.519 0.209 0.000 1.215 117 W CA 0.742 58.229 57.345 0.236 0.000 1.278 117 W CB -0.723 28.893 29.460 0.261 0.000 1.154 117 W HN -0.154 nan 8.180 nan 0.000 0.486 118 V N 0.709 120.827 119.914 0.340 0.000 2.255 118 V HA -0.340 3.781 4.120 0.001 0.000 0.247 118 V C 2.365 178.548 176.094 0.148 0.000 1.051 118 V CA 2.007 64.372 62.300 0.108 0.000 1.018 118 V CB -0.951 30.885 31.823 0.023 0.000 0.641 118 V HN 0.178 nan 8.190 nan 0.000 0.445 119 R N -1.450 119.160 120.500 0.184 0.000 2.103 119 R HA -0.268 4.072 4.340 0.001 0.000 0.242 119 R C 2.128 178.531 176.300 0.172 0.000 1.142 119 R CA 2.317 58.501 56.100 0.140 0.000 0.960 119 R CB -0.572 29.802 30.300 0.124 0.000 0.858 119 R HN 0.709 nan 8.270 nan 0.000 0.439 120 W N 1.287 122.624 121.300 0.061 0.000 2.335 120 W HA -0.220 4.440 4.660 0.001 0.000 0.311 120 W C 2.275 178.897 176.519 0.172 0.000 1.213 120 W CA 1.965 59.379 57.345 0.116 0.000 1.274 120 W CB -0.377 29.146 29.460 0.105 0.000 1.148 120 W HN 0.115 nan 8.180 nan 0.000 0.498 121 A N 0.574 123.506 122.820 0.187 0.000 1.865 121 A HA -0.273 4.047 4.320 0.001 0.000 0.217 121 A C 2.052 179.553 177.584 -0.139 0.000 1.191 121 A CA 2.205 54.191 52.037 -0.085 0.000 0.623 121 A CB -1.110 17.887 19.000 -0.005 0.000 0.826 121 A HN 0.363 nan 8.150 nan 0.000 0.444 122 K N -0.986 119.371 120.400 -0.072 0.000 2.074 122 K HA -0.217 4.103 4.320 0.001 0.000 0.209 122 K C 2.375 178.893 176.600 -0.136 0.000 1.048 122 K CA 1.893 58.129 56.287 -0.085 0.000 0.926 122 K CB -0.154 32.318 32.500 -0.047 0.000 0.713 122 K HN 0.458 nan 8.250 nan 0.000 0.444 123 R N -0.627 119.762 120.500 -0.186 0.000 2.115 123 R HA -0.086 4.255 4.340 0.001 0.000 0.226 123 R C 1.245 177.266 176.300 -0.464 0.000 1.100 123 R CA 1.443 57.361 56.100 -0.303 0.000 0.980 123 R CB 0.035 30.133 30.300 -0.338 0.000 0.875 123 R HN 0.334 nan 8.270 nan 0.000 0.445 124 H N -1.502 117.367 119.070 -0.335 0.000 2.551 124 H HA 0.261 4.817 4.556 0.001 0.000 0.271 124 H C 0.513 175.681 175.328 -0.267 0.000 0.984 124 H CA 0.470 56.306 56.048 -0.352 0.000 1.164 124 H CB 1.006 30.425 29.762 -0.572 0.000 1.437 124 H HN 0.418 nan 8.280 nan 0.000 0.550 125 G N 1.423 110.138 108.800 -0.142 0.000 2.371 125 G HA2 -0.289 3.671 3.960 0.001 0.000 0.299 125 G HA3 -0.289 3.671 3.960 0.001 0.000 0.299 125 G C -0.294 174.532 174.900 -0.123 0.000 1.014 125 G CA 0.101 45.131 45.100 -0.117 0.000 1.097 125 G HN 0.293 nan 8.290 nan 0.000 0.512 126 L N 0.045 121.180 121.223 -0.147 0.000 2.322 126 L HA 0.716 5.056 4.340 0.001 0.000 0.279 126 L C 1.308 178.117 176.870 -0.102 0.000 1.036 126 L CA -0.592 54.163 54.840 -0.142 0.000 0.807 126 L CB 1.599 43.530 42.059 -0.214 0.000 1.226 126 L HN 0.284 nan 8.230 nan 0.000 0.433 127 G N 2.213 110.971 108.800 -0.070 0.000 2.572 127 G HA2 0.558 4.519 3.960 0.001 0.000 0.261 127 G HA3 0.558 4.519 3.960 0.001 0.000 0.261 127 G C -0.735 174.126 174.900 -0.064 0.000 1.197 127 G CA -0.470 44.603 45.100 -0.045 0.000 0.870 127 G HN 0.394 nan 8.290 nan 0.000 0.548 128 L N 0.502 121.684 121.223 -0.068 0.000 2.381 128 L HA 0.473 4.813 4.340 0.001 0.000 0.268 128 L C -0.862 176.076 176.870 0.112 0.000 0.997 128 L CA -0.945 53.829 54.840 -0.110 0.000 0.818 128 L CB 2.438 44.155 42.059 -0.569 0.000 1.310 128 L HN 0.404 nan 8.230 nan 0.000 0.416 129 D N 0.801 121.295 120.400 0.157 0.000 2.423 129 D HA 0.573 5.213 4.640 0.001 0.000 0.235 129 D C -1.423 175.110 176.300 0.388 0.000 1.011 129 D CA -0.143 54.010 54.000 0.255 0.000 0.963 129 D CB 3.175 44.070 40.800 0.158 0.000 1.349 129 D HN 0.066 nan 8.370 nan 0.000 0.508 130 F N 0.512 120.529 119.950 0.111 0.000 2.613 130 F HA 0.438 4.965 4.527 0.001 0.000 0.314 130 F C -1.421 174.343 175.800 -0.060 0.000 1.075 130 F CA -0.765 57.250 58.000 0.024 0.000 0.945 130 F CB 1.790 40.747 39.000 -0.071 0.000 1.310 130 F HN 0.144 nan 8.300 nan 0.000 0.467 131 N N 3.788 121.854 118.700 -1.056 0.000 2.478 131 N HA 0.403 5.143 4.740 0.001 0.000 0.291 131 N C -2.996 171.951 175.510 -0.938 0.000 1.090 131 N CA -1.436 51.097 53.050 -0.860 0.000 0.911 131 N CB 2.431 40.300 38.487 -1.029 0.000 1.546 131 N HN 0.131 nan 8.380 nan 0.000 0.500 132 P HA 0.031 nan 4.420 nan 0.000 0.268 132 P C -0.655 176.655 177.300 0.017 0.000 1.208 132 P CA 0.041 62.931 63.100 -0.351 0.000 0.777 132 P CB 0.447 31.938 31.700 -0.348 0.000 0.875 133 T N 2.886 117.626 114.554 0.310 0.000 2.788 133 T HA 0.382 4.733 4.350 0.001 0.000 0.296 133 T C 0.643 175.206 174.700 -0.227 0.000 1.009 133 T CA -0.190 61.848 62.100 -0.103 0.000 0.949 133 T CB 0.183 68.868 68.868 -0.304 0.000 0.946 133 T HN 0.167 nan 8.240 nan 0.000 0.453 134 L N 3.599 124.548 121.223 -0.456 0.000 3.066 134 L HA 0.442 4.782 4.340 0.001 0.000 0.265 134 L C -0.529 176.018 176.870 -0.539 0.000 1.232 134 L CA -0.298 54.089 54.840 -0.755 0.000 1.031 134 L CB -0.257 41.349 42.059 -0.756 0.000 1.379 134 L HN 0.625 nan 8.230 nan 0.000 0.563 135 F N -4.244 115.583 119.950 -0.206 0.000 2.603 135 F HA 0.735 5.263 4.527 0.001 0.000 0.317 135 F C 0.693 176.495 175.800 0.004 0.000 1.066 135 F CA -1.877 56.056 58.000 -0.112 0.000 0.941 135 F CB 0.972 39.938 39.000 -0.057 0.000 1.291 135 F HN -0.154 nan 8.300 nan 0.000 0.472 136 S N 1.861 117.716 115.700 0.259 0.000 3.477 136 S HA -0.164 4.307 4.470 0.001 0.000 0.426 136 S C -0.788 173.930 174.600 0.198 0.000 0.874 136 S CA 1.125 59.438 58.200 0.190 0.000 1.341 136 S CB -2.047 61.269 63.200 0.193 0.000 0.917 136 S HN 1.233 nan 8.310 nan 0.000 0.607 137 H N -0.218 118.907 119.070 0.091 0.000 3.060 137 H HA 0.187 4.744 4.556 0.001 0.000 0.330 137 H C 0.520 175.901 175.328 0.089 0.000 1.305 137 H CA -0.517 55.592 56.048 0.102 0.000 1.209 137 H CB 0.904 30.805 29.762 0.232 0.000 1.913 137 H HN 0.127 nan 8.280 nan 0.000 0.534 138 E N 2.251 122.346 120.200 -0.174 0.000 2.130 138 E HA -0.139 4.211 4.350 0.001 0.000 0.196 138 E C 1.024 177.688 176.600 0.108 0.000 0.998 138 E CA 1.299 57.659 56.400 -0.066 0.000 0.806 138 E CB 0.218 29.789 29.700 -0.215 0.000 0.738 138 E HN 0.412 nan 8.360 nan 0.000 0.459 139 K N -0.390 120.221 120.400 0.351 0.000 2.432 139 K HA 0.077 4.397 4.320 0.001 0.000 0.196 139 K C 1.453 178.334 176.600 0.468 0.000 1.038 139 K CA 0.720 57.186 56.287 0.299 0.000 0.986 139 K CB 0.282 32.823 32.500 0.068 0.000 0.782 139 K HN 0.030 nan 8.250 nan 0.000 0.485 140 A N 0.088 123.166 122.820 0.430 0.000 2.308 140 A HA 0.069 4.389 4.320 0.001 0.000 0.217 140 A C 1.599 179.258 177.584 0.125 0.000 1.216 140 A CA 0.119 52.272 52.037 0.194 0.000 0.864 140 A CB -0.043 18.997 19.000 0.067 0.000 0.902 140 A HN 0.108 nan 8.150 nan 0.000 0.499 141 K N 0.344 120.827 120.400 0.139 0.000 2.173 141 K HA -0.213 4.108 4.320 0.001 0.000 0.207 141 K C 0.660 177.313 176.600 0.088 0.000 1.046 141 K CA 1.790 58.133 56.287 0.093 0.000 0.929 141 K CB -0.030 32.514 32.500 0.074 0.000 0.720 141 K HN 0.375 nan 8.250 nan 0.000 0.453 142 D N -1.466 119.011 120.400 0.128 0.000 2.347 142 D HA 0.015 4.655 4.640 0.001 0.000 0.213 142 D C 1.045 177.369 176.300 0.040 0.000 0.985 142 D CA 1.104 55.176 54.000 0.120 0.000 0.879 142 D CB 0.559 41.500 40.800 0.235 0.000 0.919 142 D HN 0.465 nan 8.370 nan 0.000 0.526 143 G N 0.062 108.868 108.800 0.010 0.000 2.157 143 G HA2 -0.218 3.742 3.960 0.001 0.000 0.248 143 G HA3 -0.218 3.742 3.960 0.001 0.000 0.248 143 G C -0.007 174.793 174.900 -0.168 0.000 0.979 143 G CA -0.020 45.030 45.100 -0.083 0.000 0.650 143 G HN 0.195 nan 8.290 nan 0.000 0.529 144 L N -1.216 119.958 121.223 -0.082 0.000 2.350 144 L HA 0.937 5.277 4.340 0.001 0.000 0.260 144 L C 0.610 177.500 176.870 0.034 0.000 1.015 144 L CA 0.170 54.951 54.840 -0.099 0.000 0.821 144 L CB 1.180 43.150 42.059 -0.149 0.000 1.370 144 L HN 0.198 nan 8.230 nan 0.000 0.416 145 T N -0.496 114.019 114.554 -0.064 0.000 3.313 145 T HA 0.293 4.643 4.350 0.001 0.000 0.100 145 T C 1.212 175.879 174.700 -0.055 0.000 0.720 145 T CA -0.144 61.797 62.100 -0.266 0.000 0.639 145 T CB -0.317 68.134 68.868 -0.695 0.000 1.286 145 T HN 0.381 nan 8.240 nan 0.000 0.246 146 L N 1.520 122.652 121.223 -0.153 0.000 2.456 146 L HA 0.256 4.596 4.340 0.001 0.000 0.224 146 L C 1.874 178.731 176.870 -0.021 0.000 1.148 146 L CA 1.098 55.916 54.840 -0.037 0.000 0.825 146 L CB -0.230 41.769 42.059 -0.100 0.000 0.937 146 L HN 0.395 nan 8.230 nan 0.000 0.450 147 A N -2.381 120.406 122.820 -0.056 0.000 2.500 147 A HA 0.072 4.392 4.320 0.001 0.000 0.267 147 A C 0.444 178.041 177.584 0.022 0.000 1.290 147 A CA -0.345 51.668 52.037 -0.040 0.000 0.928 147 A CB -0.423 18.503 19.000 -0.123 0.000 1.066 147 A HN 0.227 nan 8.150 nan 0.000 0.516 148 H N 1.502 120.574 119.070 0.003 0.000 2.732 148 H HA 0.153 4.709 4.556 0.001 0.000 0.351 148 H C -1.640 173.718 175.328 0.050 0.000 1.090 148 H CA -1.171 54.898 56.048 0.034 0.000 1.431 148 H CB 1.516 31.326 29.762 0.081 0.000 1.447 148 H HN 0.099 nan 8.280 nan 0.000 0.582 149 P HA -0.119 nan 4.420 nan 0.000 0.220 149 P C 0.367 177.783 177.300 0.193 0.000 1.148 149 P CA 0.755 63.892 63.100 0.061 0.000 0.803 149 P CB 0.241 31.928 31.700 -0.022 0.000 0.782 150 D N 0.814 121.465 120.400 0.417 0.000 2.382 150 D HA -0.053 4.588 4.640 0.001 0.000 0.259 150 D C 1.371 177.764 176.300 0.155 0.000 1.224 150 D CA 0.140 54.287 54.000 0.245 0.000 0.894 150 D CB 0.727 41.634 40.800 0.178 0.000 1.127 150 D HN -0.021 nan 8.370 nan 0.000 0.487 151 Q N 2.866 122.726 119.800 0.100 0.000 2.182 151 Q HA -0.261 4.079 4.340 0.001 0.000 0.213 151 Q C 1.640 177.680 176.000 0.065 0.000 1.000 151 Q CA 1.987 57.836 55.803 0.076 0.000 0.889 151 Q CB -0.102 28.668 28.738 0.053 0.000 0.932 151 Q HN 0.674 nan 8.270 nan 0.000 0.415 152 A N -0.343 122.501 122.820 0.040 0.000 2.021 152 A HA -0.002 4.318 4.320 0.001 0.000 0.216 152 A C 2.012 179.599 177.584 0.005 0.000 1.163 152 A CA 0.375 52.420 52.037 0.013 0.000 0.676 152 A CB -0.211 18.778 19.000 -0.019 0.000 0.818 152 A HN 0.289 nan 8.150 nan 0.000 0.453 153 I N -0.912 119.650 120.570 -0.014 0.000 2.333 153 I HA -0.177 3.994 4.170 0.001 0.000 0.246 153 I C 2.658 178.899 176.117 0.206 0.000 1.106 153 I CA 0.671 61.964 61.300 -0.012 0.000 1.411 153 I CB -0.295 37.564 38.000 -0.236 0.000 1.082 153 I HN 0.283 nan 8.210 nan 0.000 0.420 154 R N 0.424 121.042 120.500 0.197 0.000 2.094 154 R HA -0.267 4.074 4.340 0.001 0.000 0.239 154 R C 2.285 178.691 176.300 0.176 0.000 1.137 154 R CA 1.791 58.022 56.100 0.217 0.000 0.943 154 R CB -0.535 29.853 30.300 0.147 0.000 0.850 154 R HN 0.281 nan 8.270 nan 0.000 0.433 155 Q N 0.393 120.261 119.800 0.114 0.000 2.124 155 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 155 Q C 1.742 177.773 176.000 0.051 0.000 0.977 155 Q CA 1.580 57.426 55.803 0.072 0.000 0.850 155 Q CB -0.340 28.430 28.738 0.054 0.000 0.901 155 Q HN 0.361 nan 8.270 nan 0.000 0.429 156 F N -1.404 118.469 119.950 -0.129 0.000 2.134 156 F HA -0.141 4.387 4.527 0.001 0.000 0.299 156 F C 1.203 176.813 175.800 -0.317 0.000 1.097 156 F CA 1.480 59.307 58.000 -0.289 0.000 1.264 156 F CB -0.245 38.461 39.000 -0.490 0.000 1.001 156 F HN 0.155 nan 8.300 nan 0.000 0.479 157 W N 0.271 121.537 121.300 -0.058 0.000 2.518 157 W HA 0.012 4.672 4.660 0.001 0.000 0.273 157 W C 2.253 178.686 176.519 -0.145 0.000 1.247 157 W CA 0.475 57.728 57.345 -0.154 0.000 1.288 157 W CB -0.182 29.265 29.460 -0.022 0.000 1.107 157 W HN -0.009 nan 8.180 nan 0.000 0.586 158 I N 0.176 120.807 120.570 0.101 0.000 2.202 158 I HA -0.285 3.886 4.170 0.001 0.000 0.242 158 I C 1.951 178.041 176.117 -0.045 0.000 1.091 158 I CA 1.319 62.624 61.300 0.008 0.000 1.368 158 I CB -0.439 37.565 38.000 0.008 0.000 1.058 158 I HN -0.131 nan 8.210 nan 0.000 0.410 159 D N -0.256 120.097 120.400 -0.079 0.000 2.117 159 D HA -0.250 4.391 4.640 0.001 0.000 0.197 159 D C 1.984 178.224 176.300 -0.101 0.000 0.987 159 D CA 1.288 55.230 54.000 -0.098 0.000 0.829 159 D CB -0.500 40.232 40.800 -0.114 0.000 0.961 159 D HN 0.453 nan 8.370 nan 0.000 0.460 160 H N -0.130 118.759 119.070 -0.301 0.000 2.387 160 H HA -0.115 4.441 4.556 0.001 0.000 0.299 160 H C 1.804 177.089 175.328 -0.071 0.000 1.099 160 H CA 1.253 57.162 56.048 -0.233 0.000 1.315 160 H CB 0.120 29.685 29.762 -0.329 0.000 1.380 160 H HN 0.155 nan 8.280 nan 0.000 0.513 161 C N 0.319 119.504 119.300 -0.191 0.000 2.457 161 C HA -0.015 4.445 4.460 0.001 0.000 0.278 161 C C 2.919 177.818 174.990 -0.152 0.000 1.309 161 C CA 0.246 59.124 59.018 -0.233 0.000 1.735 161 C CB -0.774 26.864 27.740 -0.169 0.000 1.992 161 C HN 0.539 nan 8.230 nan 0.000 0.493 162 I N 1.468 121.977 120.570 -0.103 0.000 2.252 162 I HA -0.187 3.983 4.170 0.001 0.000 0.245 162 I C 2.776 178.876 176.117 -0.027 0.000 1.102 162 I CA 1.618 62.888 61.300 -0.049 0.000 1.385 162 I CB -0.591 37.389 38.000 -0.034 0.000 1.064 162 I HN 0.259 nan 8.210 nan 0.000 0.414 163 A N -0.119 122.680 122.820 -0.035 0.000 1.972 163 A HA -0.187 4.133 4.320 0.001 0.000 0.219 163 A C 2.463 180.051 177.584 0.006 0.000 1.169 163 A CA 2.082 54.121 52.037 0.003 0.000 0.635 163 A CB -0.596 18.431 19.000 0.046 0.000 0.810 163 A HN 0.369 nan 8.150 nan 0.000 0.446 164 S N -0.811 114.864 115.700 -0.042 0.000 2.406 164 S HA -0.086 4.385 4.470 0.001 0.000 0.228 164 S C 2.027 176.676 174.600 0.082 0.000 1.020 164 S CA 0.981 59.229 58.200 0.080 0.000 0.965 164 S CB -0.242 62.891 63.200 -0.111 0.000 0.798 164 S HN 0.615 nan 8.310 nan 0.000 0.488 165 R N 1.123 121.642 120.500 0.032 0.000 2.120 165 R HA -0.011 4.329 4.340 0.001 0.000 0.234 165 R C 2.142 178.452 176.300 0.016 0.000 1.123 165 R CA 1.088 57.222 56.100 0.057 0.000 0.975 165 R CB -0.137 30.218 30.300 0.092 0.000 0.866 165 R HN 0.319 nan 8.270 nan 0.000 0.446 166 K N 0.303 120.699 120.400 -0.008 0.000 2.155 166 K HA -0.018 4.302 4.320 0.001 0.000 0.203 166 K C 1.956 178.505 176.600 -0.084 0.000 1.052 166 K CA 0.924 57.199 56.287 -0.020 0.000 0.948 166 K CB 0.045 32.539 32.500 -0.010 0.000 0.728 166 K HN 0.126 nan 8.250 nan 0.000 0.448 167 I N 0.476 120.927 120.570 -0.199 0.000 2.315 167 I HA -0.173 3.997 4.170 0.001 0.000 0.248 167 I C 2.418 178.088 176.117 -0.745 0.000 1.117 167 I CA 1.190 62.210 61.300 -0.467 0.000 1.404 167 I CB -0.509 37.025 38.000 -0.776 0.000 1.071 167 I HN 0.259 nan 8.210 nan 0.000 0.419 168 G N 0.321 108.809 108.800 -0.520 0.000 2.433 168 G HA2 -0.311 3.649 3.960 0.001 0.000 0.216 168 G HA3 -0.311 3.649 3.960 0.001 0.000 0.216 168 G C 1.502 176.333 174.900 -0.114 0.000 1.186 168 G CA 0.918 45.817 45.100 -0.336 0.000 0.779 168 G HN 0.452 nan 8.290 nan 0.000 0.543 169 E N -0.627 119.565 120.200 -0.012 0.000 2.114 169 E HA -0.301 4.050 4.350 0.001 0.000 0.199 169 E C 2.093 178.722 176.600 0.049 0.000 1.008 169 E CA 1.559 58.011 56.400 0.087 0.000 0.810 169 E CB -0.360 29.393 29.700 0.090 0.000 0.739 169 E HN 0.529 nan 8.360 nan 0.000 0.456 170 Y N 0.405 120.626 120.300 -0.132 0.000 2.145 170 Y HA -0.225 4.326 4.550 0.001 0.000 0.286 170 Y C 1.837 177.786 175.900 0.081 0.000 1.145 170 Y CA 1.681 59.732 58.100 -0.081 0.000 1.148 170 Y CB -0.609 37.793 38.460 -0.097 0.000 0.981 170 Y HN 0.046 nan 8.280 nan 0.000 0.507 171 F N 0.465 120.245 119.950 -0.284 0.000 2.065 171 F HA -0.106 4.422 4.527 0.001 0.000 0.298 171 F C 2.775 178.477 175.800 -0.162 0.000 1.112 171 F CA 1.176 58.994 58.000 -0.303 0.000 1.212 171 F CB -1.582 37.326 39.000 -0.154 0.000 0.975 171 F HN 0.160 nan 8.300 nan 0.000 0.476 172 G N -0.527 108.371 108.800 0.163 0.000 2.418 172 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 172 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 172 G C 1.837 176.824 174.900 0.144 0.000 1.158 172 G CA 0.684 45.893 45.100 0.181 0.000 0.771 172 G HN 0.258 nan 8.290 nan 0.000 0.545 173 K N 0.029 120.392 120.400 -0.062 0.000 2.034 173 K HA -0.136 4.184 4.320 0.001 0.000 0.214 173 K C 2.477 179.013 176.600 -0.106 0.000 1.051 173 K CA 1.603 57.703 56.287 -0.311 0.000 0.931 173 K CB -0.048 32.172 32.500 -0.466 0.000 0.715 173 K HN 0.190 nan 8.250 nan 0.000 0.446 174 E N 0.175 120.308 120.200 -0.112 0.000 2.216 174 E HA -0.081 4.269 4.350 0.001 0.000 0.192 174 E C 1.763 178.330 176.600 -0.055 0.000 0.988 174 E CA 0.872 57.214 56.400 -0.096 0.000 0.834 174 E CB 0.202 29.779 29.700 -0.206 0.000 0.772 174 E HN 0.330 nan 8.360 nan 0.000 0.479 175 L N 0.195 121.398 121.223 -0.034 0.000 2.640 175 L HA 0.150 4.490 4.340 0.001 0.000 0.230 175 L C 0.090 176.966 176.870 0.011 0.000 1.123 175 L CA -0.006 54.821 54.840 -0.022 0.000 0.900 175 L CB 0.019 42.055 42.059 -0.040 0.000 1.146 175 L HN -0.073 nan 8.230 nan 0.000 0.484 176 E N 0.309 120.537 120.200 0.047 0.000 2.476 176 E HA -0.239 4.111 4.350 0.001 0.000 0.251 176 E C 0.270 176.904 176.600 0.057 0.000 1.130 176 E CA 0.833 57.275 56.400 0.069 0.000 0.736 176 E CB -1.734 27.991 29.700 0.041 0.000 1.298 176 E HN 0.382 nan 8.360 nan 0.000 0.400 177 T N -0.543 114.052 114.554 0.067 0.000 3.105 177 T HA 0.422 4.772 4.350 0.001 0.000 0.321 177 T C -2.933 171.817 174.700 0.084 0.000 1.135 177 T CA -1.772 60.360 62.100 0.054 0.000 1.053 177 T CB 1.792 70.676 68.868 0.026 0.000 1.133 177 T HN -0.222 nan 8.240 nan 0.000 0.463 178 P HA 0.243 nan 4.420 nan 0.000 0.268 178 P C -0.185 177.181 177.300 0.110 0.000 1.205 178 P CA -0.434 62.724 63.100 0.097 0.000 0.771 178 P CB 0.236 31.968 31.700 0.053 0.000 0.858 179 C N 5.233 124.621 119.300 0.147 0.000 2.435 179 C HA 0.435 4.895 4.460 0.001 0.000 0.375 179 C C 0.098 175.169 174.990 0.136 0.000 1.281 179 C CA -0.671 58.453 59.018 0.175 0.000 1.963 179 C CB -1.409 26.477 27.740 0.245 0.000 2.490 179 C HN 0.521 nan 8.230 nan 0.000 0.557 180 L N 6.605 127.906 121.223 0.130 0.000 2.283 180 L HA 0.382 4.723 4.340 0.001 0.000 0.287 180 L C 0.705 177.649 176.870 0.124 0.000 1.073 180 L CA 0.718 55.620 54.840 0.102 0.000 0.822 180 L CB 0.988 43.095 42.059 0.079 0.000 1.186 180 L HN 0.891 nan 8.230 nan 0.000 0.436 181 T N 4.546 119.167 114.554 0.112 0.000 2.738 181 T HA 0.262 4.612 4.350 0.001 0.000 0.298 181 T C -0.136 174.599 174.700 0.059 0.000 0.962 181 T CA -0.639 61.523 62.100 0.104 0.000 0.972 181 T CB -0.064 68.894 68.868 0.150 0.000 0.928 181 T HN 0.719 nan 8.240 nan 0.000 0.474 182 N N 5.205 123.913 118.700 0.014 0.000 2.456 182 N HA 0.311 5.052 4.740 0.001 0.000 0.288 182 N C -0.592 174.916 175.510 -0.004 0.000 1.059 182 N CA -0.555 52.501 53.050 0.010 0.000 0.946 182 N CB 0.824 39.326 38.487 0.026 0.000 1.150 182 N HN 0.651 nan 8.380 nan 0.000 0.479 183 I N 3.054 123.635 120.570 0.019 0.000 2.330 183 I HA 0.258 4.428 4.170 0.001 0.000 0.289 183 I C -0.957 175.191 176.117 0.051 0.000 1.001 183 I CA -0.807 60.497 61.300 0.007 0.000 1.193 183 I CB 0.955 38.948 38.000 -0.012 0.000 1.345 183 I HN 0.520 nan 8.210 nan 0.000 0.461 184 W N 9.591 130.862 121.300 -0.048 0.000 2.600 184 W HA 0.694 5.355 4.660 0.001 0.000 0.325 184 W C -1.171 175.357 176.519 0.016 0.000 1.034 184 W CA -0.884 56.458 57.345 -0.004 0.000 1.226 184 W CB 1.174 30.667 29.460 0.055 0.000 1.379 184 W HN 0.350 nan 8.180 nan 0.000 0.466 185 I N 5.399 125.366 120.570 -1.005 0.000 2.646 185 I HA 0.640 4.811 4.170 0.001 0.000 0.299 185 I C -1.897 173.369 176.117 -1.418 0.000 1.036 185 I CA -2.745 57.940 61.300 -1.025 0.000 1.074 185 I CB 2.809 40.478 38.000 -0.551 0.000 1.258 185 I HN 0.288 nan 8.210 nan 0.000 0.430 186 P HA 0.081 nan 4.420 nan 0.000 0.245 186 P C -0.391 176.639 177.300 -0.450 0.000 1.206 186 P CA 0.128 62.750 63.100 -0.796 0.000 0.781 186 P CB -0.135 31.289 31.700 -0.461 0.000 0.994 187 D N 0.988 121.116 120.400 -0.454 0.000 2.658 187 D HA 0.299 4.940 4.640 0.001 0.000 0.230 187 D C 1.318 177.398 176.300 -0.366 0.000 1.118 187 D CA 1.528 55.304 54.000 -0.373 0.000 0.848 187 D CB 0.027 40.611 40.800 -0.360 0.000 1.160 187 D HN 0.249 nan 8.370 nan 0.000 0.497 188 G N 0.570 109.143 108.800 -0.379 0.000 2.335 188 G HA2 0.391 4.351 3.960 0.001 0.000 0.291 188 G HA3 0.391 4.351 3.960 0.001 0.000 0.291 188 G C -1.958 172.647 174.900 -0.491 0.000 1.261 188 G CA -0.928 43.960 45.100 -0.353 0.000 0.871 188 G HN 0.332 nan 8.290 nan 0.000 0.491 189 Y N 0.255 120.659 120.300 0.173 0.000 2.442 189 Y HA 0.523 5.073 4.550 0.001 0.000 0.344 189 Y C 1.382 177.341 175.900 0.097 0.000 0.976 189 Y CA -0.824 57.347 58.100 0.119 0.000 1.040 189 Y CB 2.792 41.321 38.460 0.114 0.000 1.228 189 Y HN 0.621 nan 8.280 nan 0.000 0.451 190 K N 0.614 121.143 120.400 0.215 0.000 2.063 190 K HA -0.165 4.156 4.320 0.001 0.000 0.208 190 K C 0.020 176.696 176.600 0.127 0.000 1.048 190 K CA 1.684 58.053 56.287 0.137 0.000 0.928 190 K CB 0.139 32.694 32.500 0.092 0.000 0.713 190 K HN 0.675 nan 8.250 nan 0.000 0.442 191 D N -0.962 119.513 120.400 0.125 0.000 2.506 191 D HA 0.136 4.777 4.640 0.001 0.000 0.254 191 D C -0.996 175.323 176.300 0.030 0.000 1.089 191 D CA -0.322 53.711 54.000 0.056 0.000 1.050 191 D CB 1.752 42.561 40.800 0.015 0.000 1.221 191 D HN -0.079 nan 8.370 nan 0.000 0.589 192 T N 3.128 117.672 114.554 -0.017 0.000 2.738 192 T HA 0.157 4.508 4.350 0.001 0.000 0.277 192 T C -1.872 172.736 174.700 -0.153 0.000 0.981 192 T CA -0.716 61.348 62.100 -0.059 0.000 1.211 192 T CB 0.187 69.019 68.868 -0.059 0.000 0.932 192 T HN 0.221 nan 8.240 nan 0.000 0.522 193 P HA 0.252 nan 4.420 nan 0.000 0.274 193 P C 0.321 177.424 177.300 -0.328 0.000 1.246 193 P CA -0.636 62.203 63.100 -0.434 0.000 0.795 193 P CB 0.844 32.164 31.700 -0.632 0.000 1.006 194 S N -1.869 113.629 115.700 -0.336 0.000 2.578 194 S HA 0.205 4.676 4.470 0.001 0.000 0.231 194 S C 0.004 174.485 174.600 -0.198 0.000 0.994 194 S CA -0.240 57.827 58.200 -0.221 0.000 0.956 194 S CB -0.212 62.878 63.200 -0.184 0.000 0.870 194 S HN 0.515 nan 8.310 nan 0.000 0.494 195 D N 0.448 120.697 120.400 -0.252 0.000 2.688 195 D HA 0.314 4.955 4.640 0.001 0.000 0.210 195 D C 0.059 176.213 176.300 -0.244 0.000 1.333 195 D CA -0.312 53.582 54.000 -0.177 0.000 0.920 195 D CB 1.359 42.089 40.800 -0.117 0.000 1.554 195 D HN -0.002 nan 8.370 nan 0.000 0.579 196 R N 2.171 122.552 120.500 -0.198 0.000 2.290 196 R HA 0.135 4.475 4.340 0.001 0.000 0.197 196 R C 1.515 177.847 176.300 0.054 0.000 0.913 196 R CA -0.077 55.912 56.100 -0.185 0.000 1.040 196 R CB 0.560 30.805 30.300 -0.090 0.000 0.992 196 R HN 0.267 nan 8.270 nan 0.000 0.500 197 L N 0.192 121.431 121.223 0.027 0.000 2.071 197 L HA 0.026 4.366 4.340 0.001 0.000 0.201 197 L C 1.771 178.680 176.870 0.065 0.000 1.076 197 L CA 1.971 56.849 54.840 0.063 0.000 0.755 197 L CB -0.647 41.440 42.059 0.046 0.000 0.915 197 L HN -0.037 nan 8.230 nan 0.000 0.445 198 T N 0.988 115.567 114.554 0.042 0.000 2.699 198 T HA -0.115 4.235 4.350 0.001 0.000 0.268 198 T C -0.688 174.043 174.700 0.053 0.000 1.036 198 T CA 2.050 64.176 62.100 0.044 0.000 1.147 198 T CB -1.182 67.703 68.868 0.027 0.000 0.862 198 T HN 0.310 nan 8.240 nan 0.000 0.446 199 P HA 0.060 nan 4.420 nan 0.000 0.219 199 P C 1.448 178.730 177.300 -0.030 0.000 1.150 199 P CA 0.942 64.073 63.100 0.051 0.000 0.814 199 P CB -0.007 31.778 31.700 0.143 0.000 0.787 200 R N -0.269 120.216 120.500 -0.026 0.000 2.115 200 R HA -0.049 4.291 4.340 0.001 0.000 0.226 200 R C 2.312 178.629 176.300 0.028 0.000 1.100 200 R CA 1.123 57.118 56.100 -0.176 0.000 0.980 200 R CB -0.363 29.859 30.300 -0.130 0.000 0.875 200 R HN 0.124 nan 8.270 nan 0.000 0.445 201 K N 0.838 121.296 120.400 0.096 0.000 2.026 201 K HA -0.152 4.168 4.320 0.001 0.000 0.208 201 K C 2.004 178.665 176.600 0.102 0.000 1.048 201 K CA 1.365 57.731 56.287 0.131 0.000 0.929 201 K CB 0.085 32.645 32.500 0.100 0.000 0.713 201 K HN 0.054 nan 8.250 nan 0.000 0.439 202 R N 0.391 120.925 120.500 0.056 0.000 2.096 202 R HA -0.184 4.157 4.340 0.001 0.000 0.240 202 R C 2.396 178.715 176.300 0.032 0.000 1.139 202 R CA 1.536 57.663 56.100 0.044 0.000 0.952 202 R CB -0.601 29.718 30.300 0.031 0.000 0.854 202 R HN 0.199 nan 8.270 nan 0.000 0.436 203 L N 1.767 122.974 121.223 -0.027 0.000 2.012 203 L HA -0.207 4.134 4.340 0.001 0.000 0.210 203 L C 2.237 179.159 176.870 0.086 0.000 1.073 203 L CA 1.895 56.694 54.840 -0.069 0.000 0.748 203 L CB -0.514 41.336 42.059 -0.347 0.000 0.891 203 L HN 0.012 nan 8.230 nan 0.000 0.431 204 K N 0.054 120.619 120.400 0.276 0.000 2.020 204 K HA -0.241 4.079 4.320 0.001 0.000 0.212 204 K C 1.960 178.705 176.600 0.241 0.000 1.050 204 K CA 2.273 58.777 56.287 0.360 0.000 0.929 204 K CB -0.248 32.476 32.500 0.374 0.000 0.714 204 K HN 0.743 nan 8.250 nan 0.000 0.443 205 E N -0.406 119.893 120.200 0.165 0.000 2.106 205 E HA -0.096 4.254 4.350 0.001 0.000 0.192 205 E C 2.073 178.725 176.600 0.087 0.000 0.984 205 E CA 1.034 57.511 56.400 0.128 0.000 0.806 205 E CB -0.271 29.489 29.700 0.101 0.000 0.750 205 E HN 0.068 nan 8.360 nan 0.000 0.458 206 S N 1.536 117.269 115.700 0.054 0.000 2.365 206 S HA -0.133 4.338 4.470 0.001 0.000 0.225 206 S C 2.045 176.610 174.600 -0.058 0.000 1.039 206 S CA 1.198 59.402 58.200 0.005 0.000 1.033 206 S CB -0.340 62.856 63.200 -0.007 0.000 0.887 206 S HN 0.223 nan 8.310 nan 0.000 0.447 207 L N 1.154 122.332 121.223 -0.075 0.000 2.083 207 L HA -0.166 4.175 4.340 0.001 0.000 0.209 207 L C 2.158 179.009 176.870 -0.031 0.000 1.083 207 L CA 1.152 55.862 54.840 -0.217 0.000 0.752 207 L CB -0.681 41.167 42.059 -0.351 0.000 0.899 207 L HN 0.220 nan 8.230 nan 0.000 0.433 208 D N -0.283 120.236 120.400 0.197 0.000 2.123 208 D HA -0.204 4.436 4.640 0.001 0.000 0.196 208 D C 2.311 178.699 176.300 0.146 0.000 0.992 208 D CA 1.158 55.322 54.000 0.272 0.000 0.833 208 D CB -0.088 40.851 40.800 0.231 0.000 0.954 208 D HN 0.390 nan 8.370 nan 0.000 0.455 209 Q N -0.227 119.606 119.800 0.056 0.000 2.123 209 Q HA -0.011 4.329 4.340 0.001 0.000 0.199 209 Q C 2.415 178.401 176.000 -0.023 0.000 0.966 209 Q CA 0.550 56.369 55.803 0.027 0.000 0.845 209 Q CB 0.070 28.817 28.738 0.015 0.000 0.907 209 Q HN 0.352 nan 8.270 nan 0.000 0.439 210 I N -0.318 120.158 120.570 -0.156 0.000 2.454 210 I HA -0.211 3.960 4.170 0.001 0.000 0.254 210 I C 0.891 176.899 176.117 -0.182 0.000 1.156 210 I CA 0.965 62.096 61.300 -0.282 0.000 1.433 210 I CB 0.064 37.718 38.000 -0.576 0.000 1.082 210 I HN 0.113 nan 8.210 nan 0.000 0.432 211 F N 0.171 120.174 119.950 0.089 0.000 2.639 211 F HA 0.367 4.894 4.527 0.001 0.000 0.302 211 F C 2.051 177.897 175.800 0.077 0.000 1.097 211 F CA -0.284 57.772 58.000 0.093 0.000 1.294 211 F CB -0.905 38.181 39.000 0.144 0.000 1.027 211 F HN -0.106 nan 8.300 nan 0.000 0.550 212 A N 0.720 123.660 122.820 0.201 0.000 1.865 212 A HA 0.109 4.430 4.320 0.001 0.000 0.217 212 A C 1.722 179.376 177.584 0.118 0.000 1.191 212 A CA 1.212 53.333 52.037 0.139 0.000 0.623 212 A CB -1.003 18.053 19.000 0.093 0.000 0.826 212 A HN 0.185 nan 8.150 nan 0.000 0.444 213 A N 0.946 123.832 122.820 0.110 0.000 2.404 213 A HA 0.407 4.727 4.320 0.001 0.000 0.273 213 A C -0.024 177.620 177.584 0.101 0.000 1.144 213 A CA -0.395 51.697 52.037 0.091 0.000 0.806 213 A CB -0.131 18.915 19.000 0.076 0.000 1.080 213 A HN 0.546 nan 8.150 nan 0.000 0.509 214 E N 1.711 121.958 120.200 0.079 0.000 2.376 214 E HA 0.236 4.587 4.350 0.001 0.000 0.266 214 E C -0.675 175.970 176.600 0.076 0.000 1.009 214 E CA 0.534 56.976 56.400 0.069 0.000 0.902 214 E CB 0.679 30.408 29.700 0.048 0.000 0.972 214 E HN 0.581 nan 8.360 nan 0.000 0.439 215 I N 2.719 123.336 120.570 0.077 0.000 2.530 215 I HA 0.102 4.272 4.170 0.001 0.000 0.297 215 I C 0.137 176.292 176.117 0.063 0.000 1.011 215 I CA -1.051 60.308 61.300 0.099 0.000 1.107 215 I CB 1.722 39.793 38.000 0.119 0.000 1.285 215 I HN 0.409 nan 8.210 nan 0.000 0.436 216 N N 4.029 122.771 118.700 0.069 0.000 2.411 216 N HA -0.069 4.672 4.740 0.001 0.000 0.261 216 N C 0.883 176.297 175.510 -0.160 0.000 1.248 216 N CA 0.685 53.678 53.050 -0.095 0.000 0.885 216 N CB 0.639 38.970 38.487 -0.261 0.000 1.062 216 N HN 0.529 nan 8.380 nan 0.000 0.471 217 E N 2.369 122.485 120.200 -0.141 0.000 2.331 217 E HA -0.195 4.155 4.350 0.001 0.000 0.199 217 E C 0.984 177.488 176.600 -0.160 0.000 1.008 217 E CA 1.027 57.361 56.400 -0.111 0.000 0.843 217 E CB -0.034 29.617 29.700 -0.081 0.000 0.761 217 E HN 0.733 nan 8.360 nan 0.000 0.507 218 A N -0.062 122.552 122.820 -0.344 0.000 2.167 218 A HA -0.088 4.232 4.320 0.001 0.000 0.214 218 A C 1.120 178.573 177.584 -0.218 0.000 1.151 218 A CA 0.747 52.576 52.037 -0.347 0.000 0.735 218 A CB -0.096 18.637 19.000 -0.445 0.000 0.802 218 A HN 0.198 nan 8.150 nan 0.000 0.467 219 Y N -1.515 118.803 120.300 0.029 0.000 2.539 219 Y HA 0.303 4.853 4.550 0.001 0.000 0.284 219 Y C 0.729 176.655 175.900 0.043 0.000 1.134 219 Y CA -0.464 57.659 58.100 0.038 0.000 1.251 219 Y CB -0.089 38.396 38.460 0.042 0.000 1.260 219 Y HN 0.343 nan 8.280 nan 0.000 0.528 220 N N -0.165 118.633 118.700 0.163 0.000 2.397 220 N HA 0.468 5.208 4.740 0.001 0.000 0.291 220 N C -1.981 173.566 175.510 0.062 0.000 1.065 220 N CA -0.208 52.911 53.050 0.115 0.000 0.884 220 N CB 1.200 39.760 38.487 0.123 0.000 1.551 220 N HN -0.026 nan 8.380 nan 0.000 0.487 221 L N 1.818 123.073 121.223 0.054 0.000 2.334 221 L HA 0.554 4.895 4.340 0.001 0.000 0.276 221 L C -0.510 176.379 176.870 0.032 0.000 1.014 221 L CA -0.954 53.900 54.840 0.023 0.000 0.815 221 L CB 1.637 43.704 42.059 0.013 0.000 1.268 221 L HN 0.444 nan 8.230 nan 0.000 0.428 222 D N 2.529 122.923 120.400 -0.009 0.000 2.193 222 D HA 0.550 5.191 4.640 0.001 0.000 0.244 222 D C -0.471 175.810 176.300 -0.032 0.000 1.064 222 D CA -0.173 53.832 54.000 0.009 0.000 0.845 222 D CB 2.478 43.267 40.800 -0.017 0.000 1.148 222 D HN 0.533 nan 8.370 nan 0.000 0.464 223 A N 1.450 124.278 122.820 0.014 0.000 2.354 223 A HA 0.687 5.008 4.320 0.001 0.000 0.321 223 A C -0.273 177.307 177.584 -0.007 0.000 1.125 223 A CA -0.723 51.300 52.037 -0.023 0.000 0.799 223 A CB 1.491 20.459 19.000 -0.054 0.000 1.293 223 A HN 0.393 nan 8.150 nan 0.000 0.452 224 V N -0.969 118.894 119.914 -0.086 0.000 2.628 224 V HA 0.781 4.902 4.120 0.001 0.000 0.306 224 V C -0.467 175.386 176.094 -0.401 0.000 1.045 224 V CA -0.607 61.516 62.300 -0.295 0.000 0.905 224 V CB 1.508 33.069 31.823 -0.436 0.000 0.997 224 V HN 0.960 nan 8.190 nan 0.000 0.436 225 E N 2.860 122.799 120.200 -0.435 0.000 2.185 225 E HA 0.532 4.883 4.350 0.001 0.000 0.261 225 E C -0.323 176.328 176.600 0.085 0.000 0.879 225 E CA -0.442 55.886 56.400 -0.120 0.000 0.756 225 E CB 1.744 31.478 29.700 0.056 0.000 1.152 225 E HN 1.025 nan 8.360 nan 0.000 0.416 226 S N 3.837 119.688 115.700 0.251 0.000 2.584 226 S HA 0.390 4.861 4.470 0.001 0.000 0.273 226 S C -0.123 174.774 174.600 0.495 0.000 1.311 226 S CA -0.773 57.732 58.200 0.509 0.000 1.034 226 S CB 1.666 65.194 63.200 0.546 0.000 0.939 226 S HN 0.506 nan 8.310 nan 0.000 0.513 227 K N 0.646 121.271 120.400 0.374 0.000 2.318 227 K HA 0.474 4.794 4.320 0.001 0.000 0.249 227 K C 0.328 176.888 176.600 -0.067 0.000 0.942 227 K CA -0.944 55.348 56.287 0.008 0.000 0.808 227 K CB 1.414 33.861 32.500 -0.088 0.000 1.189 227 K HN 0.488 nan 8.250 nan 0.000 0.428 228 L N 4.299 125.419 121.223 -0.172 0.000 2.127 228 L HA 0.347 4.688 4.340 0.001 0.000 0.203 228 L C -0.282 176.662 176.870 0.122 0.000 1.080 228 L CA 1.365 56.179 54.840 -0.045 0.000 0.768 228 L CB -0.190 41.806 42.059 -0.104 0.000 0.924 228 L HN 0.678 nan 8.230 nan 0.000 0.444 229 F N -2.207 117.650 119.950 -0.156 0.000 2.770 229 F HA 0.700 5.227 4.527 0.001 0.000 0.313 229 F C -0.544 175.230 175.800 -0.043 0.000 1.154 229 F CA -0.590 57.363 58.000 -0.079 0.000 0.923 229 F CB 0.246 39.216 39.000 -0.049 0.000 1.301 229 F HN -0.005 nan 8.300 nan 0.000 0.449 230 G N 1.275 109.975 108.800 -0.167 0.000 2.694 230 G HA2 0.611 4.572 3.960 0.001 0.000 0.290 230 G HA3 0.611 4.572 3.960 0.001 0.000 0.290 230 G C -1.502 173.414 174.900 0.027 0.000 1.386 230 G CA -1.230 43.749 45.100 -0.202 0.000 0.872 230 G HN 0.908 nan 8.290 nan 0.000 0.475 231 I N 1.257 121.823 120.570 -0.008 0.000 2.668 231 I HA 0.250 4.420 4.170 0.001 0.000 0.285 231 I C 1.575 177.705 176.117 0.021 0.000 1.168 231 I CA 1.723 63.011 61.300 -0.021 0.000 1.424 231 I CB 0.748 38.664 38.000 -0.140 0.000 1.377 231 I HN 1.053 nan 8.210 nan 0.000 0.560 232 G N 4.583 113.403 108.800 0.034 0.000 2.162 232 G HA2 -0.298 3.662 3.960 0.001 0.000 0.260 232 G HA3 -0.298 3.662 3.960 0.001 0.000 0.260 232 G C 0.475 175.407 174.900 0.054 0.000 0.976 232 G CA 0.491 45.614 45.100 0.039 0.000 0.655 232 G HN 0.905 nan 8.290 nan 0.000 0.533 233 S N -0.793 114.956 115.700 0.081 0.000 3.041 233 S HA 0.337 4.808 4.470 0.001 0.000 0.250 233 S C 1.164 175.858 174.600 0.156 0.000 0.898 233 S CA 0.618 58.868 58.200 0.083 0.000 1.100 233 S CB 0.203 63.417 63.200 0.023 0.000 1.149 233 S HN 0.479 nan 8.310 nan 0.000 0.540 234 E N 1.411 121.722 120.200 0.185 0.000 2.150 234 E HA -0.035 4.316 4.350 0.001 0.000 0.193 234 E C 1.192 177.868 176.600 0.127 0.000 0.985 234 E CA 1.118 57.654 56.400 0.228 0.000 0.814 234 E CB -0.479 29.310 29.700 0.148 0.000 0.752 234 E HN 0.530 nan 8.360 nan 0.000 0.466 235 S N -0.445 115.338 115.700 0.138 0.000 2.470 235 S HA 0.022 4.493 4.470 0.001 0.000 0.225 235 S C -0.080 174.663 174.600 0.238 0.000 1.006 235 S CA 0.279 58.560 58.200 0.135 0.000 0.934 235 S CB -0.107 63.166 63.200 0.122 0.000 0.778 235 S HN 0.444 nan 8.310 nan 0.000 0.517 236 Y N -0.414 119.939 120.300 0.088 0.000 2.457 236 Y HA 0.454 5.005 4.550 0.001 0.000 0.322 236 Y C -2.161 173.770 175.900 0.051 0.000 1.218 236 Y CA -0.898 57.252 58.100 0.083 0.000 1.116 236 Y CB 0.727 39.255 38.460 0.114 0.000 1.335 236 Y HN -0.253 nan 8.280 nan 0.000 0.452 237 V N 7.410 126.954 119.914 -0.618 0.000 2.483 237 V HA 0.236 4.357 4.120 0.001 0.000 0.297 237 V C 0.612 176.131 176.094 -0.959 0.000 1.027 237 V CA -0.396 61.539 62.300 -0.608 0.000 0.855 237 V CB 1.251 32.935 31.823 -0.231 0.000 0.995 237 V HN 0.947 nan 8.190 nan 0.000 0.424 238 V N 4.332 123.700 119.914 -0.910 0.000 2.220 238 V HA -0.186 3.935 4.120 0.001 0.000 0.250 238 V C 1.871 177.543 176.094 -0.703 0.000 1.056 238 V CA 2.391 64.256 62.300 -0.726 0.000 1.016 238 V CB -0.690 30.843 31.823 -0.483 0.000 0.639 238 V HN 0.991 nan 8.190 nan 0.000 0.446 239 G N 1.447 109.899 108.800 -0.581 0.000 2.916 239 G HA2 0.316 4.277 3.960 0.001 0.000 0.280 239 G HA3 0.316 4.277 3.960 0.001 0.000 0.280 239 G C 0.355 175.087 174.900 -0.280 0.000 0.758 239 G CA 0.554 45.245 45.100 -0.681 0.000 1.993 239 G HN 0.639 nan 8.290 nan 0.000 0.564 240 S N 0.514 116.060 115.700 -0.256 0.000 2.655 240 S HA 0.180 4.650 4.470 0.001 0.000 0.265 240 S C 1.267 176.028 174.600 0.268 0.000 1.240 240 S CA -0.460 57.770 58.200 0.049 0.000 0.986 240 S CB 1.034 64.269 63.200 0.057 0.000 0.985 240 S HN 0.569 nan 8.310 nan 0.000 0.562 241 H N 0.770 119.981 119.070 0.234 0.000 2.290 241 H HA -0.120 4.437 4.556 0.001 0.000 0.298 241 H C 1.572 177.069 175.328 0.281 0.000 1.087 241 H CA 2.409 58.647 56.048 0.316 0.000 1.291 241 H CB -0.115 29.869 29.762 0.370 0.000 1.369 241 H HN 0.787 nan 8.280 nan 0.000 0.492 242 E N 0.129 120.399 120.200 0.116 0.000 2.150 242 E HA -0.126 4.224 4.350 0.001 0.000 0.193 242 E C 1.942 178.584 176.600 0.070 0.000 0.985 242 E CA 0.871 57.283 56.400 0.021 0.000 0.814 242 E CB -0.459 29.287 29.700 0.076 0.000 0.752 242 E HN 0.451 nan 8.360 nan 0.000 0.466 243 F N -0.258 119.676 119.950 -0.027 0.000 2.069 243 F HA -0.267 4.260 4.527 0.001 0.000 0.298 243 F C 1.585 177.400 175.800 0.025 0.000 1.113 243 F CA 1.479 59.438 58.000 -0.069 0.000 1.214 243 F CB -0.130 38.727 39.000 -0.239 0.000 0.978 243 F HN 0.030 nan 8.300 nan 0.000 0.474 244 Y N -0.237 120.209 120.300 0.242 0.000 2.457 244 Y HA -0.013 4.538 4.550 0.001 0.000 0.292 244 Y C 2.155 178.106 175.900 0.085 0.000 1.125 244 Y CA 0.703 58.914 58.100 0.186 0.000 1.254 244 Y CB -0.715 37.912 38.460 0.278 0.000 1.012 244 Y HN 0.151 nan 8.280 nan 0.000 0.555 245 L N -1.394 119.918 121.223 0.149 0.000 2.109 245 L HA -0.167 4.173 4.340 0.001 0.000 0.207 245 L C 2.295 179.192 176.870 0.045 0.000 1.086 245 L CA 1.117 55.995 54.840 0.062 0.000 0.760 245 L CB -0.256 41.739 42.059 -0.106 0.000 0.910 245 L HN 0.041 nan 8.230 nan 0.000 0.437 246 S N -1.271 114.411 115.700 -0.030 0.000 2.345 246 S HA -0.222 4.249 4.470 0.001 0.000 0.220 246 S C 1.740 176.282 174.600 -0.096 0.000 1.031 246 S CA 1.196 59.345 58.200 -0.086 0.000 0.996 246 S CB -0.548 62.575 63.200 -0.128 0.000 0.882 246 S HN 0.449 nan 8.310 nan 0.000 0.445 247 Y N 2.331 122.485 120.300 -0.245 0.000 2.030 247 Y HA -0.352 4.198 4.550 0.001 0.000 0.272 247 Y C 2.530 178.419 175.900 -0.017 0.000 1.185 247 Y CA 1.724 59.721 58.100 -0.171 0.000 1.120 247 Y CB -0.677 37.656 38.460 -0.213 0.000 0.955 247 Y HN 0.250 nan 8.280 nan 0.000 0.495 248 A N -0.168 122.786 122.820 0.224 0.000 1.930 248 A HA -0.144 4.176 4.320 0.001 0.000 0.217 248 A C 2.338 179.980 177.584 0.095 0.000 1.175 248 A CA 1.519 53.655 52.037 0.166 0.000 0.627 248 A CB -0.990 18.112 19.000 0.170 0.000 0.815 248 A HN 0.606 nan 8.150 nan 0.000 0.443 249 L N -0.920 120.367 121.223 0.106 0.000 2.005 249 L HA -0.137 4.203 4.340 0.001 0.000 0.207 249 L C 2.549 179.363 176.870 -0.093 0.000 1.072 249 L CA 1.820 56.667 54.840 0.013 0.000 0.744 249 L CB -0.398 41.625 42.059 -0.061 0.000 0.895 249 L HN 0.284 nan 8.230 nan 0.000 0.433 250 K N 0.359 120.667 120.400 -0.152 0.000 2.152 250 K HA -0.140 4.180 4.320 0.001 0.000 0.206 250 K C 1.266 177.729 176.600 -0.228 0.000 1.048 250 K CA 1.227 57.396 56.287 -0.195 0.000 0.933 250 K CB -0.142 32.214 32.500 -0.240 0.000 0.721 250 K HN 0.466 nan 8.250 nan 0.000 0.447 251 N N 1.003 119.523 118.700 -0.299 0.000 2.204 251 N HA -0.053 4.688 4.740 0.001 0.000 0.219 251 N C -0.713 174.697 175.510 -0.167 0.000 1.151 251 N CA 0.090 52.976 53.050 -0.273 0.000 0.867 251 N CB 0.517 38.732 38.487 -0.454 0.000 1.043 251 N HN 0.087 nan 8.380 nan 0.000 0.516 252 D N 1.088 121.424 120.400 -0.107 0.000 2.716 252 D HA -0.143 4.497 4.640 0.001 0.000 0.239 252 D C -0.574 175.681 176.300 -0.075 0.000 1.125 252 D CA 1.039 55.003 54.000 -0.060 0.000 0.681 252 D CB -0.581 40.181 40.800 -0.064 0.000 1.070 252 D HN 0.069 nan 8.370 nan 0.000 0.432 253 K N -0.413 119.950 120.400 -0.061 0.000 2.279 253 K HA 0.671 4.992 4.320 0.001 0.000 0.238 253 K C -0.043 176.544 176.600 -0.023 0.000 1.084 253 K CA -0.998 55.228 56.287 -0.102 0.000 0.885 253 K CB 0.443 32.813 32.500 -0.217 0.000 1.319 253 K HN 0.028 nan 8.250 nan 0.000 0.494 254 L N 0.872 122.060 121.223 -0.058 0.000 2.295 254 L HA 0.297 4.638 4.340 0.001 0.000 0.285 254 L C -0.444 176.371 176.870 -0.092 0.000 1.035 254 L CA -0.290 54.503 54.840 -0.078 0.000 0.806 254 L CB 1.202 43.221 42.059 -0.068 0.000 1.214 254 L HN 0.539 nan 8.230 nan 0.000 0.426 255 C N 4.314 123.517 119.300 -0.162 0.000 2.585 255 C HA 0.375 4.835 4.460 0.001 0.000 0.406 255 C C 0.096 175.023 174.990 -0.106 0.000 1.312 255 C CA -0.625 58.329 59.018 -0.107 0.000 1.924 255 C CB 0.073 27.744 27.740 -0.114 0.000 2.578 255 C HN 0.507 nan 8.230 nan 0.000 0.580 256 L N 6.170 127.330 121.223 -0.105 0.000 2.287 256 L HA 0.639 4.980 4.340 0.001 0.000 0.287 256 L C -0.684 176.131 176.870 -0.093 0.000 1.022 256 L CA -0.432 54.314 54.840 -0.156 0.000 0.814 256 L CB 0.292 42.194 42.059 -0.262 0.000 1.217 256 L HN 0.583 nan 8.230 nan 0.000 0.420 257 L N 4.677 125.865 121.223 -0.058 0.000 2.312 257 L HA 0.482 4.823 4.340 0.001 0.000 0.281 257 L C -0.055 176.806 176.870 -0.014 0.000 1.070 257 L CA -0.303 54.573 54.840 0.059 0.000 0.805 257 L CB 1.333 43.439 42.059 0.078 0.000 1.174 257 L HN 0.594 nan 8.230 nan 0.000 0.434 258 D N 1.031 121.438 120.400 0.012 0.000 2.408 258 D HA 0.102 4.742 4.640 0.001 0.000 0.243 258 D C 1.062 177.425 176.300 0.104 0.000 1.075 258 D CA -0.333 53.594 54.000 -0.121 0.000 0.832 258 D CB 2.042 42.436 40.800 -0.678 0.000 1.162 258 D HN 0.693 nan 8.370 nan 0.000 0.515 259 T N 0.429 115.033 114.554 0.084 0.000 2.996 259 T HA -0.056 4.294 4.350 0.001 0.000 0.271 259 T C 1.456 176.232 174.700 0.127 0.000 1.126 259 T CA 0.924 63.092 62.100 0.112 0.000 1.103 259 T CB -0.025 68.864 68.868 0.035 0.000 0.870 259 T HN 0.383 nan 8.240 nan 0.000 0.528 260 G N -0.951 107.897 108.800 0.080 0.000 3.233 260 G HA2 0.166 4.126 3.960 0.001 0.000 0.234 260 G HA3 0.166 4.126 3.960 0.001 0.000 0.234 260 G C 0.813 175.769 174.900 0.093 0.000 1.137 260 G CA -0.384 44.746 45.100 0.050 0.000 0.763 260 G HN 0.650 nan 8.290 nan 0.000 0.549 261 H N -0.899 118.078 119.070 -0.156 0.000 2.505 261 H HA 0.294 4.851 4.556 0.001 0.000 0.286 261 H C -0.270 174.664 175.328 -0.657 0.000 1.072 261 H CA -0.284 55.530 56.048 -0.390 0.000 1.141 261 H CB 0.635 30.127 29.762 -0.450 0.000 1.550 261 H HN 0.306 nan 8.280 nan 0.000 0.547 262 Y N -0.790 119.559 120.300 0.083 0.000 2.732 262 Y HA 0.208 4.758 4.550 0.001 0.000 0.327 262 Y C 0.656 176.588 175.900 0.053 0.000 1.162 262 Y CA -1.012 57.122 58.100 0.058 0.000 1.238 262 Y CB 0.473 38.960 38.460 0.045 0.000 1.443 262 Y HN 0.101 nan 8.280 nan 0.000 0.584 263 H N 0.275 119.508 119.070 0.272 0.000 2.671 263 H HA 0.196 4.752 4.556 0.001 0.000 0.372 263 H C -2.276 173.137 175.328 0.141 0.000 1.227 263 H CA -1.180 54.973 56.048 0.174 0.000 1.426 263 H CB -0.123 29.720 29.762 0.136 0.000 1.480 263 H HN 0.204 nan 8.280 nan 0.000 0.611 264 P HA -0.045 nan 4.420 nan 0.000 0.264 264 P C 0.206 177.577 177.300 0.118 0.000 1.193 264 P CA 0.943 64.129 63.100 0.143 0.000 0.763 264 P CB 0.299 32.065 31.700 0.110 0.000 0.810 265 T N -1.089 113.514 114.554 0.081 0.000 5.221 265 T HA -0.303 4.048 4.350 0.001 0.000 0.299 265 T C 0.063 174.793 174.700 0.050 0.000 1.489 265 T CA 1.096 63.226 62.100 0.050 0.000 2.593 265 T CB -2.481 66.407 68.868 0.033 0.000 1.859 265 T HN 0.595 nan 8.240 nan 0.000 0.982 266 E N 1.733 121.987 120.200 0.090 0.000 2.167 266 E HA 0.482 4.833 4.350 0.001 0.000 0.284 266 E C 0.384 176.980 176.600 -0.007 0.000 1.016 266 E CA -0.056 56.383 56.400 0.065 0.000 0.817 266 E CB 0.891 30.696 29.700 0.176 0.000 1.080 266 E HN 0.574 nan 8.360 nan 0.000 0.397 267 T N 0.781 115.290 114.554 -0.076 0.000 2.797 267 T HA 0.219 4.570 4.350 0.001 0.000 0.279 267 T C 0.966 175.558 174.700 -0.179 0.000 0.991 267 T CA -0.899 61.142 62.100 -0.099 0.000 0.979 267 T CB 1.590 70.421 68.868 -0.061 0.000 0.943 267 T HN 0.222 nan 8.240 nan 0.000 0.444 268 V N 3.324 123.126 119.914 -0.185 0.000 2.490 268 V HA -0.181 3.939 4.120 0.001 0.000 0.250 268 V C 2.988 179.018 176.094 -0.106 0.000 1.061 268 V CA 2.408 64.595 62.300 -0.189 0.000 1.064 268 V CB -1.023 30.730 31.823 -0.116 0.000 0.670 268 V HN 1.090 nan 8.190 nan 0.000 0.461 269 S N 1.207 116.863 115.700 -0.073 0.000 2.387 269 S HA -0.312 4.159 4.470 0.001 0.000 0.230 269 S C 1.747 176.321 174.600 -0.044 0.000 1.035 269 S CA 2.127 60.299 58.200 -0.047 0.000 1.014 269 S CB -0.796 62.382 63.200 -0.037 0.000 0.836 269 S HN 0.661 nan 8.310 nan 0.000 0.466 270 N N 1.361 120.029 118.700 -0.054 0.000 2.446 270 N HA 0.058 4.798 4.740 0.001 0.000 0.179 270 N C 1.448 176.943 175.510 -0.026 0.000 1.054 270 N CA 0.682 53.710 53.050 -0.037 0.000 0.905 270 N CB -0.085 38.378 38.487 -0.040 0.000 0.973 270 N HN 0.562 nan 8.380 nan 0.000 0.448 271 K N -0.248 120.124 120.400 -0.046 0.000 2.211 271 K HA 0.128 4.449 4.320 0.001 0.000 0.201 271 K C 1.682 178.294 176.600 0.021 0.000 1.052 271 K CA 0.366 56.648 56.287 -0.008 0.000 0.973 271 K CB 0.224 32.700 32.500 -0.038 0.000 0.766 271 K HN 0.170 nan 8.250 nan 0.000 0.466 272 I N 2.229 122.798 120.570 -0.002 0.000 2.087 272 I HA -0.395 3.776 4.170 0.001 0.000 0.240 272 I C 2.604 178.737 176.117 0.027 0.000 1.054 272 I CA 1.961 63.266 61.300 0.008 0.000 1.311 272 I CB -0.527 37.467 38.000 -0.010 0.000 1.024 272 I HN 0.213 nan 8.210 nan 0.000 0.402 273 S N 0.974 116.683 115.700 0.014 0.000 2.399 273 S HA -0.146 4.324 4.470 0.001 0.000 0.231 273 S C 2.164 176.790 174.600 0.042 0.000 1.022 273 S CA 0.872 59.078 58.200 0.010 0.000 0.983 273 S CB -0.663 62.535 63.200 -0.005 0.000 0.803 273 S HN 0.449 nan 8.310 nan 0.000 0.480 274 A N 2.715 125.585 122.820 0.083 0.000 1.873 274 A HA 0.050 4.370 4.320 0.001 0.000 0.215 274 A C 2.391 180.129 177.584 0.257 0.000 1.186 274 A CA 1.719 53.856 52.037 0.167 0.000 0.616 274 A CB -0.674 18.425 19.000 0.164 0.000 0.823 274 A HN 0.476 nan 8.150 nan 0.000 0.442 275 M N -0.140 119.589 119.600 0.216 0.000 2.082 275 M HA -0.138 4.342 4.480 0.001 0.000 0.258 275 M C 2.192 178.658 176.300 0.278 0.000 1.071 275 M CA 1.471 56.952 55.300 0.303 0.000 1.103 275 M CB -1.650 31.047 32.600 0.161 0.000 1.307 275 M HN 0.370 nan 8.290 nan 0.000 0.409 276 L N -0.058 121.239 121.223 0.124 0.000 2.263 276 L HA -0.222 4.119 4.340 0.001 0.000 0.216 276 L C 2.284 179.127 176.870 -0.045 0.000 1.111 276 L CA 0.358 55.229 54.840 0.050 0.000 0.773 276 L CB -0.638 41.423 42.059 0.004 0.000 0.906 276 L HN 0.250 nan 8.230 nan 0.000 0.439 277 L N -1.525 119.615 121.223 -0.138 0.000 2.291 277 L HA -0.102 4.238 4.340 0.001 0.000 0.214 277 L C 1.601 178.030 176.870 -0.736 0.000 1.120 277 L CA 1.786 56.330 54.840 -0.493 0.000 0.799 277 L CB -0.681 40.921 42.059 -0.762 0.000 0.925 277 L HN 0.181 nan 8.230 nan 0.000 0.446 278 F N -3.190 116.725 119.950 -0.059 0.000 2.767 278 F HA 0.245 4.773 4.527 0.001 0.000 0.323 278 F C 0.808 176.392 175.800 -0.361 0.000 1.091 278 F CA -0.535 57.345 58.000 -0.200 0.000 1.192 278 F CB 0.282 39.128 39.000 -0.257 0.000 1.056 278 F HN -0.034 nan 8.300 nan 0.000 0.571 279 H N 0.145 119.282 119.070 0.111 0.000 2.637 279 H HA 0.234 4.791 4.556 0.001 0.000 0.363 279 H C -0.007 175.328 175.328 0.011 0.000 1.131 279 H CA -0.546 55.535 56.048 0.056 0.000 1.183 279 H CB 1.991 31.788 29.762 0.058 0.000 1.637 279 H HN -0.078 nan 8.280 nan 0.000 0.531 280 D N 1.384 121.855 120.400 0.119 0.000 2.194 280 D HA 0.009 4.649 4.640 0.001 0.000 0.204 280 D C 0.108 176.435 176.300 0.046 0.000 0.964 280 D CA 1.357 55.386 54.000 0.049 0.000 0.846 280 D CB 0.894 41.705 40.800 0.019 0.000 0.962 280 D HN 0.359 nan 8.370 nan 0.000 0.490 281 K N -0.538 119.898 120.400 0.059 0.000 2.512 281 K HA 0.576 4.897 4.320 0.001 0.000 0.263 281 K C -1.283 175.317 176.600 -0.001 0.000 0.966 281 K CA -0.805 55.495 56.287 0.021 0.000 0.851 281 K CB 2.798 35.301 32.500 0.006 0.000 1.395 281 K HN -0.136 nan 8.250 nan 0.000 0.440 282 L N -1.540 119.668 121.223 -0.025 0.000 2.465 282 L HA 0.919 5.260 4.340 0.001 0.000 0.257 282 L C -1.075 175.763 176.870 -0.053 0.000 0.988 282 L CA -0.881 53.919 54.840 -0.067 0.000 0.827 282 L CB 1.918 43.927 42.059 -0.082 0.000 1.397 282 L HN 0.613 nan 8.230 nan 0.000 0.410 283 A N 1.924 124.697 122.820 -0.078 0.000 2.281 283 A HA 0.951 5.272 4.320 0.001 0.000 0.329 283 A C -1.103 176.415 177.584 -0.110 0.000 1.122 283 A CA -0.568 51.416 52.037 -0.088 0.000 0.850 283 A CB 1.443 20.368 19.000 -0.126 0.000 1.207 283 A HN 1.108 nan 8.150 nan 0.000 0.495 284 L N 0.697 121.858 121.223 -0.103 0.000 2.543 284 L HA 0.449 4.789 4.340 0.001 0.000 0.265 284 L C -1.420 175.464 176.870 0.024 0.000 0.945 284 L CA -0.042 54.761 54.840 -0.063 0.000 0.869 284 L CB 1.366 43.422 42.059 -0.006 0.000 1.294 284 L HN 0.829 nan 8.230 nan 0.000 0.405 285 H N 4.048 123.089 119.070 -0.047 0.000 2.511 285 H HA 0.676 5.233 4.556 0.001 0.000 0.328 285 H C -0.363 174.931 175.328 -0.057 0.000 1.044 285 H CA -1.039 54.969 56.048 -0.065 0.000 1.212 285 H CB 1.975 31.675 29.762 -0.104 0.000 1.428 285 H HN 0.591 nan 8.280 nan 0.000 0.483 286 V N 2.168 122.140 119.914 0.096 0.000 2.509 286 V HA 0.725 4.845 4.120 0.001 0.000 0.284 286 V C 0.015 176.154 176.094 0.075 0.000 1.047 286 V CA -0.398 61.938 62.300 0.060 0.000 0.952 286 V CB 1.293 33.148 31.823 0.054 0.000 0.988 286 V HN 0.826 nan 8.190 nan 0.000 0.469 287 S N 3.687 119.410 115.700 0.039 0.000 2.552 287 S HA 0.532 5.002 4.470 0.001 0.000 0.272 287 S C -0.902 173.663 174.600 -0.058 0.000 1.150 287 S CA -1.020 57.200 58.200 0.033 0.000 0.849 287 S CB 1.829 65.018 63.200 -0.019 0.000 1.113 287 S HN 1.082 nan 8.310 nan 0.000 0.458 288 R N 2.277 122.710 120.500 -0.112 0.000 2.205 288 R HA 0.421 4.761 4.340 0.001 0.000 0.342 288 R C -2.565 173.639 176.300 -0.160 0.000 1.058 288 R CA -2.001 54.021 56.100 -0.131 0.000 0.904 288 R CB 0.659 30.868 30.300 -0.152 0.000 1.089 288 R HN 0.525 nan 8.270 nan 0.000 0.471 289 P HA 0.061 nan 4.420 nan 0.000 0.278 289 P C -0.784 176.374 177.300 -0.237 0.000 1.238 289 P CA -0.259 62.715 63.100 -0.211 0.000 0.794 289 P CB 1.466 33.094 31.700 -0.120 0.000 0.955 290 V N 0.800 120.529 119.914 -0.309 0.000 2.398 290 V HA 0.462 4.582 4.120 0.001 0.000 0.282 290 V C 0.894 176.944 176.094 -0.074 0.000 1.014 290 V CA -0.783 61.369 62.300 -0.247 0.000 0.838 290 V CB 0.822 32.383 31.823 -0.438 0.000 1.018 290 V HN 0.652 nan 8.190 nan 0.000 0.432 291 R N 0.944 121.462 120.500 0.032 0.000 4.115 291 R HA -0.165 4.176 4.340 0.001 0.000 0.417 291 R C 0.235 176.747 176.300 0.352 0.000 0.756 291 R CA 2.676 58.880 56.100 0.173 0.000 1.709 291 R CB -1.246 29.165 30.300 0.185 0.000 2.307 291 R HN 1.066 nan 8.270 nan 0.000 0.451 292 W N 0.349 121.705 121.300 0.093 0.000 3.047 292 W HA 0.479 5.139 4.660 0.001 0.000 0.341 292 W C -1.014 175.469 176.519 -0.060 0.000 1.225 292 W CA -1.366 56.038 57.345 0.097 0.000 1.150 292 W CB 0.340 29.877 29.460 0.128 0.000 1.470 292 W HN -0.158 nan 8.180 nan 0.000 0.578 293 D N 1.604 121.856 120.400 -0.247 0.000 2.542 293 D HA 0.052 4.692 4.640 0.001 0.000 0.242 293 D C 1.365 177.093 176.300 -0.953 0.000 1.207 293 D CA 0.704 54.431 54.000 -0.455 0.000 1.172 293 D CB 0.213 40.779 40.800 -0.391 0.000 1.126 293 D HN 0.393 nan 8.370 nan 0.000 0.500 294 S N 1.235 116.229 115.700 -1.176 0.000 2.486 294 S HA -0.030 4.440 4.470 0.001 0.000 0.220 294 S C 0.540 174.620 174.600 -0.867 0.000 1.011 294 S CA -0.167 57.095 58.200 -1.563 0.000 0.921 294 S CB 0.179 62.770 63.200 -1.015 0.000 0.785 294 S HN 0.435 nan 8.310 nan 0.000 0.517 295 D N 1.521 121.548 120.400 -0.621 0.000 2.746 295 D HA -0.132 4.509 4.640 0.001 0.000 0.236 295 D C -0.654 175.413 176.300 -0.388 0.000 1.129 295 D CA 0.794 54.453 54.000 -0.569 0.000 0.691 295 D CB -1.876 38.212 40.800 -1.187 0.000 1.077 295 D HN 0.571 nan 8.370 nan 0.000 0.432 296 H N -1.052 117.799 119.070 -0.366 0.000 2.771 296 H HA 0.250 4.807 4.556 0.001 0.000 0.364 296 H C 0.843 175.915 175.328 -0.426 0.000 1.133 296 H CA -0.179 55.686 56.048 -0.306 0.000 1.423 296 H CB 0.613 30.215 29.762 -0.265 0.000 1.425 296 H HN -0.142 nan 8.280 nan 0.000 0.606 297 V N 3.160 122.777 119.914 -0.495 0.000 2.617 297 V HA -0.083 4.037 4.120 0.001 0.000 0.304 297 V C 0.252 175.956 176.094 -0.649 0.000 1.040 297 V CA -0.054 61.614 62.300 -1.053 0.000 1.149 297 V CB 0.326 31.733 31.823 -0.692 0.000 0.914 297 V HN 0.457 nan 8.190 nan 0.000 0.487 298 V N 5.616 125.087 119.914 -0.737 0.000 2.599 298 V HA 0.161 4.282 4.120 0.001 0.000 0.300 298 V C 0.787 176.757 176.094 -0.206 0.000 1.034 298 V CA 0.292 62.411 62.300 -0.301 0.000 1.115 298 V CB 0.859 32.601 31.823 -0.134 0.000 0.934 298 V HN 1.123 nan 8.190 nan 0.000 0.485 299 T N 2.310 116.788 114.554 -0.127 0.000 2.940 299 T HA 0.525 4.876 4.350 0.001 0.000 0.288 299 T C -0.443 174.257 174.700 -0.001 0.000 1.033 299 T CA -0.648 61.412 62.100 -0.066 0.000 1.033 299 T CB 1.190 70.013 68.868 -0.074 0.000 1.079 299 T HN 0.293 nan 8.240 nan 0.000 0.496 300 F N 4.086 123.950 119.950 -0.143 0.000 2.556 300 F HA 0.304 4.831 4.527 0.001 0.000 0.344 300 F C -0.139 175.565 175.800 -0.159 0.000 1.255 300 F CA -1.075 56.826 58.000 -0.165 0.000 1.091 300 F CB -1.221 37.664 39.000 -0.192 0.000 1.325 300 F HN 0.779 nan 8.300 nan 0.000 0.627 301 D N 1.967 122.147 120.400 -0.366 0.000 2.714 301 D HA 0.216 4.856 4.640 0.001 0.000 0.278 301 D C 0.513 176.586 176.300 -0.378 0.000 1.102 301 D CA -0.602 53.187 54.000 -0.353 0.000 1.108 301 D CB 0.306 40.989 40.800 -0.195 0.000 1.444 301 D HN 0.096 nan 8.370 nan 0.000 0.568 302 D N -0.610 119.629 120.400 -0.270 0.000 2.104 302 D HA -0.162 4.479 4.640 0.001 0.000 0.194 302 D C 1.499 177.701 176.300 -0.164 0.000 0.994 302 D CA 1.524 55.393 54.000 -0.219 0.000 0.830 302 D CB 0.001 40.712 40.800 -0.148 0.000 0.959 302 D HN 0.566 nan 8.370 nan 0.000 0.452 303 E N 0.214 120.337 120.200 -0.130 0.000 2.107 303 E HA -0.093 4.257 4.350 0.001 0.000 0.191 303 E C 1.937 178.488 176.600 -0.080 0.000 0.982 303 E CA 0.288 56.635 56.400 -0.089 0.000 0.809 303 E CB -0.344 29.314 29.700 -0.069 0.000 0.756 303 E HN 0.125 nan 8.360 nan 0.000 0.459 304 L N 0.734 121.895 121.223 -0.103 0.000 2.046 304 L HA -0.062 4.278 4.340 0.001 0.000 0.208 304 L C 2.241 179.083 176.870 -0.047 0.000 1.077 304 L CA 1.722 56.524 54.840 -0.063 0.000 0.747 304 L CB -0.388 41.640 42.059 -0.052 0.000 0.896 304 L HN 0.035 nan 8.230 nan 0.000 0.432 305 R N -0.747 119.673 120.500 -0.134 0.000 2.096 305 R HA -0.231 4.110 4.340 0.001 0.000 0.240 305 R C 2.225 178.556 176.300 0.052 0.000 1.139 305 R CA 1.689 57.755 56.100 -0.058 0.000 0.952 305 R CB -0.317 29.809 30.300 -0.289 0.000 0.854 305 R HN 0.335 nan 8.270 nan 0.000 0.436 306 E N 0.780 120.976 120.200 -0.006 0.000 2.047 306 E HA -0.103 4.248 4.350 0.001 0.000 0.191 306 E C 1.813 178.420 176.600 0.010 0.000 0.987 306 E CA 1.069 57.475 56.400 0.010 0.000 0.799 306 E CB -0.147 29.540 29.700 -0.021 0.000 0.752 306 E HN 0.240 nan 8.360 nan 0.000 0.449 307 I N 0.367 120.936 120.570 -0.003 0.000 2.091 307 I HA -0.363 3.808 4.170 0.001 0.000 0.239 307 I C 2.351 178.479 176.117 0.017 0.000 1.061 307 I CA 1.431 62.731 61.300 -0.001 0.000 1.317 307 I CB -0.494 37.503 38.000 -0.005 0.000 1.031 307 I HN 0.155 nan 8.210 nan 0.000 0.401 308 A N 0.736 123.583 122.820 0.045 0.000 1.908 308 A HA -0.189 4.132 4.320 0.001 0.000 0.218 308 A C 2.300 179.913 177.584 0.047 0.000 1.181 308 A CA 1.544 53.618 52.037 0.063 0.000 0.627 308 A CB -0.960 18.112 19.000 0.119 0.000 0.818 308 A HN 0.412 nan 8.150 nan 0.000 0.445 309 L N -0.634 120.630 121.223 0.069 0.000 2.079 309 L HA -0.208 4.132 4.340 0.001 0.000 0.210 309 L C 2.691 179.539 176.870 -0.037 0.000 1.081 309 L CA 1.419 56.288 54.840 0.049 0.000 0.752 309 L CB -0.451 41.662 42.059 0.091 0.000 0.896 309 L HN 0.374 nan 8.230 nan 0.000 0.433 310 E N 0.087 120.271 120.200 -0.027 0.000 2.046 310 E HA -0.128 4.223 4.350 0.001 0.000 0.190 310 E C 2.314 178.876 176.600 -0.062 0.000 0.982 310 E CA 1.089 57.460 56.400 -0.049 0.000 0.800 310 E CB -0.133 29.549 29.700 -0.030 0.000 0.756 310 E HN 0.497 nan 8.360 nan 0.000 0.449 311 I N 0.791 121.337 120.570 -0.041 0.000 2.127 311 I HA -0.276 3.895 4.170 0.001 0.000 0.241 311 I C 2.520 178.595 176.117 -0.070 0.000 1.075 311 I CA 1.031 62.306 61.300 -0.041 0.000 1.334 311 I CB -0.497 37.493 38.000 -0.016 0.000 1.040 311 I HN -0.069 nan 8.210 nan 0.000 0.405 312 V N 1.380 121.244 119.914 -0.082 0.000 2.307 312 V HA -0.240 3.881 4.120 0.001 0.000 0.245 312 V C 2.584 178.543 176.094 -0.225 0.000 1.045 312 V CA 2.116 64.346 62.300 -0.116 0.000 1.024 312 V CB -0.818 30.962 31.823 -0.073 0.000 0.651 312 V HN 0.512 nan 8.190 nan 0.000 0.449 313 R N 0.703 120.997 120.500 -0.344 0.000 2.307 313 R HA -0.006 4.335 4.340 0.001 0.000 0.199 313 R C 0.996 177.142 176.300 -0.257 0.000 1.000 313 R CA 1.492 57.290 56.100 -0.502 0.000 1.023 313 R CB -0.513 29.316 30.300 -0.785 0.000 0.908 313 R HN 0.628 nan 8.270 nan 0.000 0.473 314 N N 0.841 119.438 118.700 -0.170 0.000 2.230 314 N HA -0.023 4.717 4.740 0.001 0.000 0.202 314 N C -0.815 174.639 175.510 -0.094 0.000 1.119 314 N CA -0.027 52.955 53.050 -0.113 0.000 0.851 314 N CB 0.369 38.807 38.487 -0.082 0.000 0.990 314 N HN 0.090 nan 8.380 nan 0.000 0.497 315 D N 0.489 120.827 120.400 -0.104 0.000 2.705 315 D HA -0.184 4.456 4.640 0.001 0.000 0.240 315 D C -0.163 176.103 176.300 -0.056 0.000 1.137 315 D CA 0.540 54.495 54.000 -0.076 0.000 0.677 315 D CB -1.075 39.684 40.800 -0.068 0.000 1.049 315 D HN 0.440 nan 8.370 nan 0.000 0.427 316 A N 0.070 122.858 122.820 -0.053 0.000 2.610 316 A HA 0.373 4.694 4.320 0.001 0.000 0.291 316 A C 1.902 179.471 177.584 -0.025 0.000 1.116 316 A CA -0.298 51.717 52.037 -0.036 0.000 0.963 316 A CB 0.101 19.081 19.000 -0.034 0.000 1.220 316 A HN 0.321 nan 8.150 nan 0.000 0.530 317 L N -0.614 120.594 121.223 -0.025 0.000 2.265 317 L HA -0.131 4.209 4.340 0.001 0.000 0.215 317 L C 0.991 177.857 176.870 -0.005 0.000 1.117 317 L CA 1.044 55.877 54.840 -0.012 0.000 0.782 317 L CB -0.063 41.988 42.059 -0.012 0.000 0.914 317 L HN 0.252 nan 8.230 nan 0.000 0.441 318 D N -1.174 119.220 120.400 -0.010 0.000 2.349 318 D HA 0.029 4.670 4.640 0.001 0.000 0.214 318 D C 1.997 178.294 176.300 -0.005 0.000 1.063 318 D CA 0.280 54.276 54.000 -0.006 0.000 0.847 318 D CB 0.308 41.102 40.800 -0.010 0.000 0.933 318 D HN 0.154 nan 8.370 nan 0.000 0.513 319 R N -0.175 120.321 120.500 -0.007 0.000 2.279 319 R HA 0.191 4.532 4.340 0.001 0.000 0.195 319 R C 0.010 176.309 176.300 -0.003 0.000 0.905 319 R CA 0.245 56.342 56.100 -0.005 0.000 1.044 319 R CB 1.352 31.646 30.300 -0.009 0.000 1.056 319 R HN -0.037 nan 8.270 nan 0.000 0.535 320 V N 3.180 123.093 119.914 -0.003 0.000 2.334 320 V HA 0.217 4.338 4.120 0.001 0.000 0.281 320 V C -0.522 175.577 176.094 0.007 0.000 1.016 320 V CA -0.777 61.522 62.300 -0.002 0.000 0.832 320 V CB 1.633 33.454 31.823 -0.003 0.000 0.999 320 V HN 0.006 nan 8.190 nan 0.000 0.439 321 L N 6.624 127.851 121.223 0.007 0.000 2.363 321 L HA 0.402 4.743 4.340 0.001 0.000 0.286 321 L C 0.132 177.026 176.870 0.040 0.000 1.106 321 L CA 0.176 55.030 54.840 0.023 0.000 0.859 321 L CB -0.062 42.010 42.059 0.020 0.000 1.223 321 L HN 0.449 nan 8.230 nan 0.000 0.446 322 I N 2.444 123.045 120.570 0.051 0.000 2.474 322 I HA 0.576 4.746 4.170 0.001 0.000 0.287 322 I C 0.926 177.098 176.117 0.091 0.000 1.048 322 I CA 0.018 61.358 61.300 0.067 0.000 1.383 322 I CB 1.209 39.241 38.000 0.054 0.000 1.412 322 I HN 0.654 nan 8.210 nan 0.000 0.531 323 G N 5.883 114.770 108.800 0.144 0.000 2.695 323 G HA2 0.726 4.686 3.960 0.001 0.000 0.290 323 G HA3 0.726 4.686 3.960 0.001 0.000 0.290 323 G C -1.307 173.581 174.900 -0.020 0.000 1.410 323 G CA -0.749 44.400 45.100 0.081 0.000 0.844 323 G HN 0.399 nan 8.290 nan 0.000 0.478 324 L N 0.023 121.120 121.223 -0.210 0.000 2.334 324 L HA 0.715 5.055 4.340 0.001 0.000 0.270 324 L C -1.005 175.382 176.870 -0.806 0.000 1.018 324 L CA -0.891 53.764 54.840 -0.309 0.000 0.811 324 L CB 2.230 44.179 42.059 -0.183 0.000 1.271 324 L HN 0.432 nan 8.230 nan 0.000 0.443 325 D N 1.779 121.738 120.400 -0.736 0.000 2.354 325 D HA 0.419 5.059 4.640 0.001 0.000 0.230 325 D C -1.555 174.468 176.300 -0.462 0.000 1.361 325 D CA -0.120 53.409 54.000 -0.785 0.000 0.992 325 D CB 0.881 41.526 40.800 -0.258 0.000 1.409 325 D HN 0.294 nan 8.370 nan 0.000 0.573 326 F N 0.724 120.395 119.950 -0.466 0.000 2.668 326 F HA 0.775 5.303 4.527 0.001 0.000 0.309 326 F C -1.664 174.151 175.800 0.026 0.000 1.117 326 F CA -1.455 56.353 58.000 -0.321 0.000 0.951 326 F CB 1.170 40.010 39.000 -0.267 0.000 1.323 326 F HN -0.054 nan 8.300 nan 0.000 0.451 327 F N 0.274 120.350 119.950 0.210 0.000 2.902 327 F HA 0.485 5.013 4.527 0.001 0.000 0.368 327 F C -1.285 174.545 175.800 0.049 0.000 1.202 327 F CA -1.176 56.912 58.000 0.146 0.000 1.109 327 F CB 0.764 39.860 39.000 0.160 0.000 1.418 327 F HN 0.465 nan 8.300 nan 0.000 0.527 328 D N 2.511 122.972 120.400 0.102 0.000 2.303 328 D HA 0.607 5.247 4.640 0.001 0.000 0.236 328 D C 0.174 176.481 176.300 0.012 0.000 1.068 328 D CA -0.289 53.694 54.000 -0.028 0.000 0.830 328 D CB 2.137 42.855 40.800 -0.136 0.000 1.109 328 D HN 0.662 nan 8.370 nan 0.000 0.496 329 A N 2.703 125.550 122.820 0.046 0.000 2.545 329 A HA 0.143 4.463 4.320 0.001 0.000 0.277 329 A C 1.489 179.130 177.584 0.096 0.000 1.301 329 A CA 0.233 52.316 52.037 0.078 0.000 0.935 329 A CB -0.220 18.851 19.000 0.117 0.000 1.093 329 A HN 0.463 nan 8.150 nan 0.000 0.519 330 S N 0.087 115.806 115.700 0.032 0.000 2.478 330 S HA 0.238 4.708 4.470 0.001 0.000 0.222 330 S C 0.799 175.416 174.600 0.028 0.000 1.008 330 S CA 0.510 58.749 58.200 0.065 0.000 0.928 330 S CB -0.666 62.549 63.200 0.024 0.000 0.781 330 S HN 0.763 nan 8.310 nan 0.000 0.518 331 I N -1.648 118.805 120.570 -0.194 0.000 3.206 331 I HA 0.512 4.682 4.170 0.001 0.000 0.313 331 I C -0.436 175.074 176.117 -1.011 0.000 1.103 331 I CA -1.245 59.735 61.300 -0.533 0.000 0.985 331 I CB 1.088 38.934 38.000 -0.258 0.000 1.240 331 I HN -0.148 nan 8.210 nan 0.000 0.464 332 N N 2.116 120.150 118.700 -1.111 0.000 2.414 332 N HA 0.004 4.744 4.740 0.001 0.000 0.268 332 N C 0.660 176.017 175.510 -0.255 0.000 1.286 332 N CA 0.414 53.082 53.050 -0.637 0.000 0.896 332 N CB 0.716 39.082 38.487 -0.202 0.000 1.093 332 N HN 0.643 nan 8.380 nan 0.000 0.480 333 R N 3.276 123.670 120.500 -0.177 0.000 2.152 333 R HA -0.093 4.248 4.340 0.001 0.000 0.232 333 R C 1.565 177.731 176.300 -0.223 0.000 1.117 333 R CA 1.054 57.008 56.100 -0.242 0.000 0.981 333 R CB 0.027 30.166 30.300 -0.268 0.000 0.870 333 R HN 0.557 nan 8.270 nan 0.000 0.451 334 I N 0.631 121.217 120.570 0.026 0.000 2.233 334 I HA -0.161 4.010 4.170 0.001 0.000 0.243 334 I C 2.493 178.725 176.117 0.192 0.000 1.093 334 I CA 1.303 62.721 61.300 0.196 0.000 1.380 334 I CB -0.485 37.664 38.000 0.249 0.000 1.067 334 I HN 0.090 nan 8.210 nan 0.000 0.413 335 A N 0.528 123.460 122.820 0.186 0.000 1.986 335 A HA -0.202 4.118 4.320 0.001 0.000 0.220 335 A C 2.507 180.150 177.584 0.098 0.000 1.171 335 A CA 2.037 54.220 52.037 0.244 0.000 0.640 335 A CB -1.053 18.135 19.000 0.314 0.000 0.811 335 A HN 0.422 nan 8.150 nan 0.000 0.451 336 A N -1.197 121.641 122.820 0.031 0.000 1.858 336 A HA -0.143 4.178 4.320 0.001 0.000 0.216 336 A C 2.023 179.736 177.584 0.215 0.000 1.190 336 A CA 1.422 53.483 52.037 0.040 0.000 0.617 336 A CB -0.836 18.158 19.000 -0.009 0.000 0.827 336 A HN 0.721 nan 8.150 nan 0.000 0.443 337 W N 0.505 121.878 121.300 0.121 0.000 2.363 337 W HA -0.136 4.524 4.660 0.001 0.000 0.296 337 W C 2.931 179.426 176.519 -0.039 0.000 1.212 337 W CA 1.970 59.349 57.345 0.056 0.000 1.260 337 W CB -1.360 28.056 29.460 -0.072 0.000 1.131 337 W HN 0.540 nan 8.180 nan 0.000 0.530 338 T N -0.972 113.649 114.554 0.113 0.000 2.857 338 T HA -0.128 4.222 4.350 0.001 0.000 0.266 338 T C 1.914 176.417 174.700 -0.327 0.000 1.048 338 T CA 1.503 63.496 62.100 -0.179 0.000 1.139 338 T CB -0.315 68.359 68.868 -0.323 0.000 0.874 338 T HN 0.036 nan 8.240 nan 0.000 0.455 339 I N 1.459 121.861 120.570 -0.279 0.000 2.252 339 I HA 0.054 4.225 4.170 0.001 0.000 0.245 339 I C 2.992 179.041 176.117 -0.115 0.000 1.102 339 I CA 1.294 62.468 61.300 -0.210 0.000 1.385 339 I CB -0.759 37.192 38.000 -0.081 0.000 1.064 339 I HN 0.454 nan 8.210 nan 0.000 0.414 340 G N 0.395 109.182 108.800 -0.021 0.000 2.414 340 G HA2 -0.203 3.757 3.960 0.001 0.000 0.215 340 G HA3 -0.203 3.757 3.960 0.001 0.000 0.215 340 G C 1.665 176.607 174.900 0.070 0.000 1.188 340 G CA 1.390 46.513 45.100 0.038 0.000 0.783 340 G HN 0.311 nan 8.290 nan 0.000 0.537 341 T N 0.760 115.357 114.554 0.072 0.000 2.777 341 T HA -0.052 4.299 4.350 0.001 0.000 0.266 341 T C 2.456 177.127 174.700 -0.049 0.000 1.040 341 T CA 1.095 63.181 62.100 -0.023 0.000 1.141 341 T CB -0.137 68.656 68.868 -0.124 0.000 0.868 341 T HN 0.227 nan 8.240 nan 0.000 0.444 342 R N 1.247 121.709 120.500 -0.065 0.000 2.120 342 R HA 0.008 4.349 4.340 0.001 0.000 0.234 342 R C 2.434 178.626 176.300 -0.179 0.000 1.123 342 R CA 1.080 57.171 56.100 -0.016 0.000 0.975 342 R CB -0.256 30.057 30.300 0.022 0.000 0.866 342 R HN 0.314 nan 8.270 nan 0.000 0.446 343 N N 0.454 119.059 118.700 -0.158 0.000 2.120 343 N HA -0.156 4.584 4.740 0.001 0.000 0.188 343 N C 1.868 177.330 175.510 -0.080 0.000 1.024 343 N CA 1.479 54.435 53.050 -0.157 0.000 0.852 343 N CB -0.461 37.996 38.487 -0.049 0.000 1.003 343 N HN 0.140 nan 8.380 nan 0.000 0.424 344 V N 1.011 120.909 119.914 -0.027 0.000 2.407 344 V HA -0.135 3.986 4.120 0.001 0.000 0.248 344 V C 1.932 178.027 176.094 0.002 0.000 1.055 344 V CA 1.201 63.509 62.300 0.013 0.000 1.049 344 V CB -0.351 31.491 31.823 0.032 0.000 0.662 344 V HN 0.169 nan 8.190 nan 0.000 0.455 345 I N -0.120 120.437 120.570 -0.021 0.000 2.202 345 I HA -0.196 3.974 4.170 0.001 0.000 0.242 345 I C 2.716 178.770 176.117 -0.105 0.000 1.091 345 I CA 1.960 63.273 61.300 0.020 0.000 1.368 345 I CB -0.570 37.542 38.000 0.186 0.000 1.058 345 I HN 0.229 nan 8.210 nan 0.000 0.410 346 K N 0.944 121.088 120.400 -0.427 0.000 2.089 346 K HA -0.254 4.067 4.320 0.001 0.000 0.210 346 K C 2.245 178.742 176.600 -0.171 0.000 1.048 346 K CA 1.845 57.713 56.287 -0.698 0.000 0.926 346 K CB -0.344 31.344 32.500 -1.353 0.000 0.714 346 K HN 0.380 nan 8.250 nan 0.000 0.448 347 A N 1.117 123.997 122.820 0.099 0.000 1.873 347 A HA -0.121 4.200 4.320 0.001 0.000 0.215 347 A C 2.103 179.840 177.584 0.256 0.000 1.186 347 A CA 1.224 53.491 52.037 0.384 0.000 0.616 347 A CB -0.569 18.591 19.000 0.266 0.000 0.823 347 A HN 0.174 nan 8.150 nan 0.000 0.442 348 L N -0.953 120.341 121.223 0.118 0.000 2.141 348 L HA -0.143 4.198 4.340 0.001 0.000 0.209 348 L C 2.524 179.422 176.870 0.047 0.000 1.094 348 L CA 0.896 55.781 54.840 0.075 0.000 0.763 348 L CB -0.553 41.529 42.059 0.040 0.000 0.908 348 L HN 0.451 nan 8.230 nan 0.000 0.437 349 L N -0.175 121.064 121.223 0.027 0.000 2.017 349 L HA -0.231 4.109 4.340 0.001 0.000 0.208 349 L C 2.394 179.296 176.870 0.052 0.000 1.073 349 L CA 1.698 56.538 54.840 -0.001 0.000 0.745 349 L CB -0.724 41.331 42.059 -0.007 0.000 0.894 349 L HN 0.149 nan 8.230 nan 0.000 0.432 350 F N 0.454 120.421 119.950 0.028 0.000 2.091 350 F HA -0.258 4.269 4.527 0.001 0.000 0.299 350 F C 2.240 178.073 175.800 0.055 0.000 1.103 350 F CA 1.996 60.054 58.000 0.096 0.000 1.228 350 F CB -0.427 38.713 39.000 0.233 0.000 0.984 350 F HN 0.151 nan 8.300 nan 0.000 0.477 351 A N 0.133 122.922 122.820 -0.052 0.000 2.015 351 A HA -0.159 4.162 4.320 0.001 0.000 0.219 351 A C 2.263 179.803 177.584 -0.073 0.000 1.163 351 A CA 1.634 53.606 52.037 -0.109 0.000 0.646 351 A CB -0.756 18.289 19.000 0.075 0.000 0.806 351 A HN 0.577 nan 8.150 nan 0.000 0.448 352 M N -0.830 118.725 119.600 -0.075 0.000 2.319 352 M HA 0.096 4.576 4.480 0.001 0.000 0.265 352 M C 0.426 176.638 176.300 -0.148 0.000 1.068 352 M CA 0.934 56.199 55.300 -0.059 0.000 1.118 352 M CB -0.011 32.550 32.600 -0.064 0.000 1.395 352 M HN 0.292 nan 8.290 nan 0.000 0.435 353 L N 0.611 121.679 121.223 -0.259 0.000 2.978 353 L HA 0.282 4.622 4.340 0.001 0.000 0.239 353 L C -0.327 176.313 176.870 -0.384 0.000 1.293 353 L CA -0.417 54.231 54.840 -0.319 0.000 1.085 353 L CB -0.179 41.597 42.059 -0.471 0.000 1.432 353 L HN 0.103 nan 8.230 nan 0.000 0.512 354 I N 1.948 122.132 120.570 -0.644 0.000 2.460 354 I HA 0.340 4.510 4.170 0.001 0.000 0.298 354 I C -2.071 173.387 176.117 -1.098 0.000 0.989 354 I CA -2.255 58.405 61.300 -1.066 0.000 1.173 354 I CB 2.241 39.565 38.000 -1.127 0.000 1.338 354 I HN -0.057 nan 8.210 nan 0.000 0.456 355 P HA 0.232 nan 4.420 nan 0.000 0.238 355 P C 0.207 177.209 177.300 -0.496 0.000 1.794 355 P CA -0.077 62.630 63.100 -0.654 0.000 1.088 355 P CB -0.253 31.075 31.700 -0.621 0.000 1.923 356 H N 1.458 120.365 119.070 -0.271 0.000 2.352 356 H HA -0.179 4.378 4.556 0.001 0.000 0.299 356 H C 1.701 176.915 175.328 -0.190 0.000 1.097 356 H CA 1.786 57.706 56.048 -0.214 0.000 1.311 356 H CB 0.001 29.661 29.762 -0.170 0.000 1.377 356 H HN 0.185 nan 8.280 nan 0.000 0.504 357 K N 1.058 121.424 120.400 -0.057 0.000 2.001 357 K HA -0.188 4.132 4.320 0.001 0.000 0.214 357 K C 2.155 178.623 176.600 -0.221 0.000 1.050 357 K CA 1.529 57.753 56.287 -0.105 0.000 0.934 357 K CB -0.678 31.771 32.500 -0.084 0.000 0.718 357 K HN 0.372 nan 8.250 nan 0.000 0.443 358 Q N 0.600 120.220 119.800 -0.300 0.000 2.050 358 Q HA 0.004 4.344 4.340 0.001 0.000 0.202 358 Q C 2.301 177.778 176.000 -0.871 0.000 0.980 358 Q CA 1.297 56.725 55.803 -0.625 0.000 0.840 358 Q CB -0.451 28.015 28.738 -0.452 0.000 0.898 358 Q HN 0.184 nan 8.270 nan 0.000 0.424 359 L N 0.446 121.402 121.223 -0.446 0.000 2.013 359 L HA -0.273 4.068 4.340 0.001 0.000 0.212 359 L C 2.256 179.083 176.870 -0.072 0.000 1.073 359 L CA 1.511 56.257 54.840 -0.156 0.000 0.753 359 L CB -0.380 41.642 42.059 -0.061 0.000 0.890 359 L HN 0.178 nan 8.230 nan 0.000 0.432 360 K N -0.354 119.990 120.400 -0.095 0.000 2.063 360 K HA -0.249 4.072 4.320 0.001 0.000 0.208 360 K C 2.095 178.665 176.600 -0.050 0.000 1.048 360 K CA 1.672 57.932 56.287 -0.044 0.000 0.928 360 K CB -0.116 32.355 32.500 -0.048 0.000 0.713 360 K HN 0.281 nan 8.250 nan 0.000 0.442 361 E N -0.181 119.926 120.200 -0.155 0.000 2.047 361 E HA -0.178 4.172 4.350 0.001 0.000 0.191 361 E C 1.730 178.332 176.600 0.003 0.000 0.987 361 E CA 1.349 57.671 56.400 -0.131 0.000 0.799 361 E CB -0.061 29.481 29.700 -0.263 0.000 0.752 361 E HN 0.369 nan 8.360 nan 0.000 0.449 362 W N 0.987 122.306 121.300 0.032 0.000 2.318 362 W HA -0.240 4.420 4.660 0.001 0.000 0.313 362 W C 2.634 179.182 176.519 0.048 0.000 1.221 362 W CA 0.899 58.262 57.345 0.030 0.000 1.266 362 W CB -0.471 29.020 29.460 0.052 0.000 1.150 362 W HN 0.228 nan 8.180 nan 0.000 0.496 363 Q N 0.976 120.963 119.800 0.310 0.000 2.050 363 Q HA -0.256 4.084 4.340 0.001 0.000 0.202 363 Q C 2.057 178.186 176.000 0.215 0.000 0.980 363 Q CA 1.889 57.877 55.803 0.309 0.000 0.840 363 Q CB -0.200 28.672 28.738 0.224 0.000 0.898 363 Q HN 0.074 nan 8.270 nan 0.000 0.424 364 E N -0.225 120.048 120.200 0.121 0.000 2.171 364 E HA -0.153 4.198 4.350 0.001 0.000 0.197 364 E C 1.673 178.305 176.600 0.054 0.000 0.997 364 E CA 1.780 58.223 56.400 0.073 0.000 0.810 364 E CB -0.172 29.548 29.700 0.033 0.000 0.738 364 E HN 0.615 nan 8.360 nan 0.000 0.467 365 T N -3.944 110.642 114.554 0.054 0.000 3.163 365 T HA 0.316 4.666 4.350 0.001 0.000 0.252 365 T C 1.313 175.957 174.700 -0.093 0.000 1.056 365 T CA 0.372 62.479 62.100 0.011 0.000 0.947 365 T CB 0.164 69.062 68.868 0.050 0.000 1.016 365 T HN 0.208 nan 8.240 nan 0.000 0.554 366 G N 1.882 110.560 108.800 -0.204 0.000 2.225 366 G HA2 -0.249 3.711 3.960 0.001 0.000 0.267 366 G HA3 -0.249 3.711 3.960 0.001 0.000 0.267 366 G C -0.053 174.374 174.900 -0.789 0.000 1.024 366 G CA 0.189 44.810 45.100 -0.799 0.000 0.784 366 G HN 0.643 nan 8.290 nan 0.000 0.507 367 D N -0.074 120.156 120.400 -0.284 0.000 2.619 367 D HA 0.322 4.962 4.640 0.001 0.000 0.224 367 D C 1.266 177.530 176.300 -0.061 0.000 1.133 367 D CA -0.705 53.198 54.000 -0.161 0.000 1.017 367 D CB -0.222 40.571 40.800 -0.012 0.000 1.077 367 D HN 0.344 nan 8.370 nan 0.000 0.503 368 Y N 0.415 120.716 120.300 0.001 0.000 2.373 368 Y HA -0.087 4.464 4.550 0.001 0.000 0.293 368 Y C 2.478 178.343 175.900 -0.059 0.000 1.129 368 Y CA 0.470 58.566 58.100 -0.006 0.000 1.226 368 Y CB -0.914 37.550 38.460 0.006 0.000 1.000 368 Y HN 0.199 nan 8.280 nan 0.000 0.549 369 T N 0.097 114.667 114.554 0.027 0.000 2.635 369 T HA -0.232 4.118 4.350 0.001 0.000 0.267 369 T C 2.063 176.679 174.700 -0.140 0.000 1.040 369 T CA 1.876 63.946 62.100 -0.050 0.000 1.156 369 T CB -0.220 68.599 68.868 -0.082 0.000 0.863 369 T HN 0.273 nan 8.240 nan 0.000 0.430 370 R N 0.248 120.548 120.500 -0.333 0.000 2.115 370 R HA 0.059 4.399 4.340 0.001 0.000 0.230 370 R C 2.728 178.750 176.300 -0.463 0.000 1.111 370 R CA 0.897 56.615 56.100 -0.636 0.000 0.976 370 R CB -0.147 29.251 30.300 -1.503 0.000 0.870 370 R HN 0.302 nan 8.270 nan 0.000 0.445 371 R N 0.766 121.153 120.500 -0.188 0.000 2.070 371 R HA -0.174 4.166 4.340 0.001 0.000 0.233 371 R C 2.186 178.531 176.300 0.076 0.000 1.137 371 R CA 1.602 57.789 56.100 0.145 0.000 0.945 371 R CB -0.388 30.070 30.300 0.263 0.000 0.845 371 R HN 0.151 nan 8.270 nan 0.000 0.430 372 L N 0.795 122.043 121.223 0.042 0.000 2.017 372 L HA -0.044 4.296 4.340 0.001 0.000 0.208 372 L C 2.319 179.205 176.870 0.027 0.000 1.073 372 L CA 2.235 57.095 54.840 0.033 0.000 0.745 372 L CB -0.741 41.333 42.059 0.025 0.000 0.894 372 L HN 0.294 nan 8.230 nan 0.000 0.432 373 A N -0.739 122.082 122.820 0.001 0.000 1.877 373 A HA -0.170 4.150 4.320 0.001 0.000 0.216 373 A C 2.393 180.016 177.584 0.064 0.000 1.186 373 A CA 2.378 54.426 52.037 0.018 0.000 0.620 373 A CB -1.374 17.617 19.000 -0.014 0.000 0.822 373 A HN 0.534 nan 8.150 nan 0.000 0.443 374 V N -1.096 118.861 119.914 0.073 0.000 2.488 374 V HA -0.089 4.032 4.120 0.001 0.000 0.246 374 V C 2.171 178.327 176.094 0.103 0.000 1.046 374 V CA 1.767 64.145 62.300 0.131 0.000 1.053 374 V CB -0.672 31.270 31.823 0.199 0.000 0.679 374 V HN 0.447 nan 8.190 nan 0.000 0.458 375 L N 0.092 121.343 121.223 0.046 0.000 2.129 375 L HA -0.131 4.209 4.340 0.001 0.000 0.212 375 L C 3.011 179.945 176.870 0.107 0.000 1.087 375 L CA 1.982 56.847 54.840 0.041 0.000 0.757 375 L CB -0.635 41.446 42.059 0.037 0.000 0.896 375 L HN 0.388 nan 8.230 nan 0.000 0.434 376 E N -0.301 119.955 120.200 0.093 0.000 2.076 376 E HA -0.146 4.204 4.350 0.001 0.000 0.190 376 E C 2.145 178.816 176.600 0.117 0.000 0.979 376 E CA 0.739 57.194 56.400 0.091 0.000 0.807 376 E CB -0.035 29.701 29.700 0.061 0.000 0.761 376 E HN 0.442 nan 8.360 nan 0.000 0.454 377 E N 0.265 120.540 120.200 0.125 0.000 2.110 377 E HA -0.131 4.220 4.350 0.001 0.000 0.193 377 E C 1.966 178.610 176.600 0.073 0.000 0.988 377 E CA 0.522 56.993 56.400 0.118 0.000 0.804 377 E CB -0.404 29.379 29.700 0.137 0.000 0.745 377 E HN 0.283 nan 8.360 nan 0.000 0.458 378 F N 1.464 121.342 119.950 -0.119 0.000 2.408 378 F HA -0.134 4.393 4.527 0.001 0.000 0.300 378 F C 2.208 178.121 175.800 0.188 0.000 1.090 378 F CA 0.964 58.851 58.000 -0.188 0.000 1.427 378 F CB -0.014 38.736 39.000 -0.417 0.000 1.070 378 F HN -0.056 nan 8.300 nan 0.000 0.549 379 K N -0.581 119.997 120.400 0.298 0.000 2.280 379 K HA -0.111 4.209 4.320 0.001 0.000 0.202 379 K C 1.512 178.235 176.600 0.205 0.000 1.047 379 K CA 1.651 58.091 56.287 0.256 0.000 0.942 379 K CB -0.289 32.288 32.500 0.128 0.000 0.739 379 K HN 0.298 nan 8.250 nan 0.000 0.457 380 T N -2.941 111.728 114.554 0.191 0.000 3.132 380 T HA 0.146 4.497 4.350 0.001 0.000 0.274 380 T C 0.147 174.919 174.700 0.120 0.000 1.011 380 T CA -0.612 61.570 62.100 0.136 0.000 0.899 380 T CB -0.173 68.737 68.868 0.070 0.000 1.089 380 T HN -0.138 nan 8.240 nan 0.000 0.543 381 Y N 3.370 123.616 120.300 -0.089 0.000 2.607 381 Y HA 0.242 4.792 4.550 0.001 0.000 0.348 381 Y C -1.554 174.338 175.900 -0.014 0.000 1.261 381 Y CA -1.600 56.374 58.100 -0.209 0.000 1.480 381 Y CB 0.372 38.552 38.460 -0.467 0.000 1.358 381 Y HN 0.090 nan 8.280 nan 0.000 0.630 382 P HA -0.029 nan 4.420 nan 0.000 0.238 382 P C 0.942 178.458 177.300 0.360 0.000 1.714 382 P CA 0.181 63.359 63.100 0.130 0.000 0.908 382 P CB -0.231 31.488 31.700 0.031 0.000 1.893 383 L N 1.592 123.070 121.223 0.425 0.000 2.089 383 L HA -0.133 4.207 4.340 0.001 0.000 0.213 383 L C 2.293 179.365 176.870 0.336 0.000 1.079 383 L CA 2.449 57.539 54.840 0.418 0.000 0.758 383 L CB -1.543 40.756 42.059 0.399 0.000 0.891 383 L HN 0.192 nan 8.230 nan 0.000 0.433 384 G N -1.277 107.691 108.800 0.280 0.000 2.440 384 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 384 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 384 G C 1.580 176.672 174.900 0.319 0.000 1.154 384 G CA 0.866 46.137 45.100 0.284 0.000 0.767 384 G HN 0.666 nan 8.290 nan 0.000 0.552 385 A N 0.731 123.725 122.820 0.290 0.000 1.929 385 A HA 0.108 4.428 4.320 0.001 0.000 0.216 385 A C 2.306 180.127 177.584 0.395 0.000 1.176 385 A CA 1.256 53.470 52.037 0.295 0.000 0.628 385 A CB -0.187 18.969 19.000 0.261 0.000 0.816 385 A HN 0.280 nan 8.150 nan 0.000 0.444 386 I N -1.118 119.706 120.570 0.425 0.000 2.252 386 I HA -0.222 3.949 4.170 0.001 0.000 0.245 386 I C 2.415 178.773 176.117 0.401 0.000 1.102 386 I CA 0.800 62.376 61.300 0.460 0.000 1.385 386 I CB -1.675 36.516 38.000 0.318 0.000 1.064 386 I HN 0.772 nan 8.210 nan 0.000 0.414 387 W N 2.902 124.308 121.300 0.176 0.000 2.379 387 W HA -0.221 4.439 4.660 0.001 0.000 0.307 387 W C 2.120 178.732 176.519 0.154 0.000 1.200 387 W CA 1.218 58.648 57.345 0.142 0.000 1.297 387 W CB -0.301 29.201 29.460 0.069 0.000 1.140 387 W HN 0.196 nan 8.180 nan 0.000 0.507 388 N N 1.209 119.945 118.700 0.059 0.000 2.094 388 N HA -0.263 4.477 4.740 0.001 0.000 0.191 388 N C 1.498 176.924 175.510 -0.140 0.000 1.023 388 N CA 2.320 55.311 53.050 -0.097 0.000 0.857 388 N CB -0.902 37.617 38.487 0.053 0.000 1.013 388 N HN 0.326 nan 8.380 nan 0.000 0.426 389 E N 0.147 120.313 120.200 -0.058 0.000 2.047 389 E HA -0.181 4.170 4.350 0.001 0.000 0.191 389 E C 1.955 178.437 176.600 -0.197 0.000 0.987 389 E CA 0.875 57.156 56.400 -0.198 0.000 0.799 389 E CB -0.541 28.902 29.700 -0.429 0.000 0.752 389 E HN 0.426 nan 8.360 nan 0.000 0.449 390 Y N 0.289 120.463 120.300 -0.210 0.000 2.151 390 Y HA -0.305 4.246 4.550 0.001 0.000 0.284 390 Y C 2.283 177.994 175.900 -0.316 0.000 1.166 390 Y CA 1.820 59.797 58.100 -0.204 0.000 1.163 390 Y CB -0.666 37.739 38.460 -0.092 0.000 0.974 390 Y HN 0.225 nan 8.280 nan 0.000 0.511 391 C N 0.136 119.137 119.300 -0.497 0.000 2.429 391 C HA -0.154 4.306 4.460 0.001 0.000 0.277 391 C C 2.744 177.494 174.990 -0.399 0.000 1.262 391 C CA 1.324 59.996 59.018 -0.576 0.000 1.733 391 C CB -0.903 26.460 27.740 -0.628 0.000 2.010 391 C HN 0.584 nan 8.230 nan 0.000 0.483 392 E N 0.541 120.553 120.200 -0.312 0.000 2.046 392 E HA -0.122 4.228 4.350 0.001 0.000 0.190 392 E C 2.365 178.825 176.600 -0.233 0.000 0.982 392 E CA 0.888 57.152 56.400 -0.225 0.000 0.800 392 E CB -0.228 29.358 29.700 -0.189 0.000 0.756 392 E HN 0.587 nan 8.360 nan 0.000 0.449 393 R N -0.319 120.017 120.500 -0.274 0.000 2.193 393 R HA -0.029 4.312 4.340 0.001 0.000 0.229 393 R C 1.770 177.894 176.300 -0.294 0.000 1.110 393 R CA 0.779 56.725 56.100 -0.257 0.000 0.988 393 R CB 0.034 30.186 30.300 -0.248 0.000 0.871 393 R HN 0.169 nan 8.270 nan 0.000 0.458 394 M N -0.193 119.172 119.600 -0.393 0.000 2.333 394 M HA 0.092 4.572 4.480 0.001 0.000 0.257 394 M C -0.049 176.097 176.300 -0.256 0.000 1.078 394 M CA 0.151 55.219 55.300 -0.387 0.000 1.005 394 M CB 0.154 32.380 32.600 -0.623 0.000 1.444 394 M HN 0.116 nan 8.290 nan 0.000 0.496 395 N N 1.576 120.148 118.700 -0.213 0.000 2.816 395 N HA -0.108 4.633 4.740 0.001 0.000 0.247 395 N C -0.748 174.689 175.510 -0.122 0.000 1.100 395 N CA 0.548 53.512 53.050 -0.143 0.000 0.687 395 N CB -1.008 37.410 38.487 -0.116 0.000 1.003 395 N HN 0.379 nan 8.380 nan 0.000 0.554 396 V N -2.595 117.233 119.914 -0.143 0.000 2.962 396 V HA 0.847 4.967 4.120 0.001 0.000 0.313 396 V C -2.490 173.566 176.094 -0.065 0.000 1.099 396 V CA -1.864 60.378 62.300 -0.098 0.000 0.971 396 V CB 2.256 34.005 31.823 -0.124 0.000 1.028 396 V HN -0.141 nan 8.190 nan 0.000 0.430 397 P HA 0.431 nan 4.420 nan 0.000 0.271 397 P C -0.139 177.207 177.300 0.077 0.000 1.216 397 P CA -0.158 62.979 63.100 0.061 0.000 0.776 397 P CB 0.458 32.243 31.700 0.141 0.000 0.881 398 I N -1.229 119.360 120.570 0.033 0.000 2.713 398 I HA 0.351 4.522 4.170 0.001 0.000 0.300 398 I C 0.617 176.819 176.117 0.141 0.000 1.009 398 I CA -0.725 60.590 61.300 0.025 0.000 1.305 398 I CB 0.545 38.524 38.000 -0.036 0.000 1.430 398 I HN 0.424 nan 8.210 nan 0.000 0.546 399 K N 2.085 122.608 120.400 0.205 0.000 1.979 399 K HA -0.245 4.076 4.320 0.001 0.000 0.143 399 K C 1.060 177.838 176.600 0.297 0.000 1.185 399 K CA 1.675 58.110 56.287 0.247 0.000 0.336 399 K CB -1.178 31.404 32.500 0.137 0.000 0.680 399 K HN 0.930 nan 8.250 nan 0.000 0.783 400 E N 1.960 122.206 120.200 0.077 0.000 2.447 400 E HA -0.018 4.332 4.350 0.001 0.000 0.195 400 E C 1.379 177.707 176.600 -0.453 0.000 1.028 400 E CA 0.964 57.244 56.400 -0.201 0.000 0.876 400 E CB 0.123 29.720 29.700 -0.171 0.000 0.885 400 E HN 0.485 nan 8.360 nan 0.000 0.500 401 E N 1.231 121.340 120.200 -0.152 0.000 2.233 401 E HA -0.173 4.178 4.350 0.001 0.000 0.199 401 E C 1.575 178.101 176.600 -0.124 0.000 1.004 401 E CA 2.021 58.356 56.400 -0.108 0.000 0.819 401 E CB -0.474 29.227 29.700 0.001 0.000 0.738 401 E HN 0.628 nan 8.360 nan 0.000 0.478 402 W N -0.976 120.340 121.300 0.027 0.000 2.611 402 W HA -0.061 4.600 4.660 0.001 0.000 0.251 402 W C 0.787 177.329 176.519 0.039 0.000 1.265 402 W CA -0.016 57.346 57.345 0.028 0.000 1.295 402 W CB -0.494 28.986 29.460 0.034 0.000 1.129 402 W HN 0.063 nan 8.180 nan 0.000 0.630 403 L N 1.988 122.817 121.223 -0.655 0.000 2.217 403 L HA -0.099 4.242 4.340 0.001 0.000 0.211 403 L C 2.497 179.269 176.870 -0.163 0.000 1.107 403 L CA 1.261 55.801 54.840 -0.500 0.000 0.783 403 L CB -1.004 40.675 42.059 -0.633 0.000 0.919 403 L HN -0.167 nan 8.230 nan 0.000 0.442 404 K N -0.067 120.267 120.400 -0.110 0.000 2.032 404 K HA -0.150 4.170 4.320 0.001 0.000 0.209 404 K C 1.843 178.465 176.600 0.037 0.000 1.048 404 K CA 1.100 57.372 56.287 -0.026 0.000 0.927 404 K CB -0.196 32.294 32.500 -0.017 0.000 0.712 404 K HN 0.337 nan 8.250 nan 0.000 0.441 405 E N 0.849 121.091 120.200 0.069 0.000 2.106 405 E HA -0.152 4.198 4.350 0.001 0.000 0.192 405 E C 2.172 178.870 176.600 0.163 0.000 0.984 405 E CA 0.968 57.437 56.400 0.113 0.000 0.806 405 E CB -0.478 29.292 29.700 0.117 0.000 0.750 405 E HN 0.493 nan 8.360 nan 0.000 0.458 406 I N -0.806 119.870 120.570 0.178 0.000 2.286 406 I HA -0.023 4.147 4.170 0.001 0.000 0.245 406 I C 2.352 178.593 176.117 0.207 0.000 1.104 406 I CA 1.575 63.013 61.300 0.230 0.000 1.397 406 I CB -0.626 37.529 38.000 0.259 0.000 1.072 406 I HN -0.080 nan 8.210 nan 0.000 0.417 407 A N 2.205 125.099 122.820 0.123 0.000 1.902 407 A HA -0.104 4.216 4.320 0.001 0.000 0.217 407 A C 2.488 180.136 177.584 0.106 0.000 1.181 407 A CA 2.095 54.191 52.037 0.098 0.000 0.623 407 A CB -1.084 17.943 19.000 0.046 0.000 0.818 407 A HN 0.727 nan 8.150 nan 0.000 0.443 408 I N -3.285 117.354 120.570 0.114 0.000 2.439 408 I HA -0.163 4.008 4.170 0.001 0.000 0.251 408 I C 2.298 178.506 176.117 0.153 0.000 1.139 408 I CA 2.018 63.384 61.300 0.110 0.000 1.438 408 I CB -0.552 37.506 38.000 0.096 0.000 1.085 408 I HN 0.332 nan 8.210 nan 0.000 0.427 409 Y N 2.134 122.478 120.300 0.074 0.000 2.314 409 Y HA -0.155 4.396 4.550 0.001 0.000 0.293 409 Y C 2.585 178.539 175.900 0.089 0.000 1.129 409 Y CA 1.941 60.092 58.100 0.085 0.000 1.201 409 Y CB -0.204 38.319 38.460 0.106 0.000 0.999 409 Y HN 0.302 nan 8.280 nan 0.000 0.541 410 E N 0.139 120.422 120.200 0.139 0.000 2.072 410 E HA -0.256 4.095 4.350 0.001 0.000 0.191 410 E C 2.190 178.784 176.600 -0.011 0.000 0.985 410 E CA 1.215 57.654 56.400 0.065 0.000 0.801 410 E CB -0.070 29.718 29.700 0.146 0.000 0.750 410 E HN 0.419 nan 8.360 nan 0.000 0.452 411 K N 0.708 121.115 120.400 0.011 0.000 2.009 411 K HA -0.224 4.096 4.320 0.001 0.000 0.210 411 K C 1.917 178.491 176.600 -0.043 0.000 1.049 411 K CA 2.041 58.324 56.287 -0.006 0.000 0.929 411 K CB 0.034 32.542 32.500 0.014 0.000 0.714 411 K HN 0.103 nan 8.250 nan 0.000 0.440 412 E N -0.173 119.988 120.200 -0.066 0.000 2.077 412 E HA -0.115 4.235 4.350 0.001 0.000 0.193 412 E C 0.583 177.078 176.600 -0.175 0.000 0.989 412 E CA 0.870 57.211 56.400 -0.099 0.000 0.800 412 E CB 0.119 29.772 29.700 -0.078 0.000 0.746 412 E HN 0.013 nan 8.360 nan 0.000 0.452 413 V N 2.611 122.335 119.914 -0.317 0.000 1.984 413 V HA 0.073 4.194 4.120 0.001 0.000 0.272 413 V C -0.416 175.600 176.094 -0.129 0.000 1.706 413 V CA 0.588 62.710 62.300 -0.298 0.000 1.644 413 V CB -0.777 30.706 31.823 -0.568 0.000 1.509 413 V HN 0.168 nan 8.190 nan 0.000 0.511 414 L N 5.815 126.988 121.223 -0.083 0.000 2.563 414 L HA 0.553 4.894 4.340 0.001 0.000 0.259 414 L C -0.817 176.031 176.870 -0.038 0.000 1.034 414 L CA -0.151 54.661 54.840 -0.047 0.000 0.899 414 L CB 1.367 43.402 42.059 -0.040 0.000 1.159 414 L HN 0.334 nan 8.230 nan 0.000 0.456 415 L N 0.000 121.206 121.223 -0.029 0.000 2.949 415 L HA 0.000 4.341 4.340 0.001 0.000 0.249 415 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 415 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 415 L HN 0.000 nan 8.230 nan 0.000 0.502