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_C DATA FIRST_RESID 3 DATA SEQUENCE MKSQFERAKI EYGQWGIDVE EALERLKQVP ISIHCWQGDD VGGFELXXXX DATA SEQUENCE XXXXXXXXXD 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 VLLQR 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 0.000 176.347 176.300 0.078 0.000 1.140 3 M CA 0.000 55.332 55.300 0.053 0.000 0.988 3 M CB 0.000 32.626 32.600 0.044 0.000 1.302 4 K N 0.777 121.224 120.400 0.079 0.000 2.442 4 K HA 0.004 4.331 4.320 0.012 0.000 0.200 4 K C 1.461 178.159 176.600 0.165 0.000 1.045 4 K CA 1.679 58.041 56.287 0.126 0.000 0.937 4 K CB -0.286 32.269 32.500 0.092 0.000 0.757 4 K HN 0.222 nan 8.250 nan 0.000 0.474 5 S N 0.471 116.236 115.700 0.108 0.000 2.383 5 S HA -0.141 4.337 4.470 0.012 0.000 0.227 5 S C 1.690 176.346 174.600 0.093 0.000 1.026 5 S CA 0.951 59.202 58.200 0.086 0.000 0.981 5 S CB -0.113 63.119 63.200 0.053 0.000 0.818 5 S HN 0.259 nan 8.310 nan 0.000 0.472 6 Q N 0.493 120.358 119.800 0.109 0.000 2.077 6 Q HA -0.090 4.257 4.340 0.012 0.000 0.206 6 Q C 1.750 177.846 176.000 0.159 0.000 0.989 6 Q CA 1.501 57.372 55.803 0.114 0.000 0.853 6 Q CB -0.785 28.021 28.738 0.115 0.000 0.907 6 Q HN 0.600 nan 8.270 nan 0.000 0.418 7 F N 1.403 121.394 119.950 0.068 0.000 2.126 7 F HA -0.209 4.325 4.527 0.012 0.000 0.299 7 F C 1.855 177.706 175.800 0.086 0.000 1.096 7 F CA 1.542 59.592 58.000 0.084 0.000 1.255 7 F CB 0.011 39.052 39.000 0.067 0.000 0.997 7 F HN 0.068 nan 8.300 nan 0.000 0.479 8 E N 0.405 120.582 120.200 -0.039 0.000 2.106 8 E HA -0.155 4.202 4.350 0.012 0.000 0.192 8 E C 2.400 178.928 176.600 -0.119 0.000 0.984 8 E CA 1.073 57.390 56.400 -0.139 0.000 0.806 8 E CB -0.374 29.329 29.700 0.005 0.000 0.750 8 E HN 0.509 nan 8.360 nan 0.000 0.458 9 R N 0.461 120.932 120.500 -0.048 0.000 2.090 9 R HA 0.019 4.366 4.340 0.012 0.000 0.228 9 R C 2.349 178.621 176.300 -0.048 0.000 1.110 9 R CA 1.053 57.130 56.100 -0.038 0.000 0.973 9 R CB -0.294 29.997 30.300 -0.015 0.000 0.869 9 R HN 0.078 nan 8.270 nan 0.000 0.440 10 A N 1.473 124.277 122.820 -0.027 0.000 1.933 10 A HA -0.215 4.113 4.320 0.012 0.000 0.218 10 A C 2.056 179.710 177.584 0.116 0.000 1.175 10 A CA 1.486 53.551 52.037 0.047 0.000 0.628 10 A CB -0.291 18.807 19.000 0.165 0.000 0.814 10 A HN 0.198 nan 8.150 nan 0.000 0.444 11 K N 0.143 120.509 120.400 -0.057 0.000 2.062 11 K HA -0.055 4.273 4.320 0.012 0.000 0.205 11 K C 1.923 178.556 176.600 0.056 0.000 1.051 11 K CA 1.375 57.636 56.287 -0.044 0.000 0.941 11 K CB -0.373 31.907 32.500 -0.366 0.000 0.719 11 K HN 0.686 nan 8.250 nan 0.000 0.440 12 I N -1.571 118.998 120.570 -0.002 0.000 2.361 12 I HA -0.200 3.977 4.170 0.012 0.000 0.251 12 I C 1.381 177.530 176.117 0.053 0.000 1.133 12 I CA 1.427 62.740 61.300 0.021 0.000 1.413 12 I CB -0.364 37.630 38.000 -0.010 0.000 1.073 12 I HN 0.151 nan 8.210 nan 0.000 0.424 13 E N 0.831 121.037 120.200 0.010 0.000 2.051 13 E HA -0.213 4.144 4.350 0.012 0.000 0.192 13 E C 2.120 178.834 176.600 0.190 0.000 0.991 13 E CA 1.795 58.177 56.400 -0.029 0.000 0.799 13 E CB -0.329 29.174 29.700 -0.328 0.000 0.748 13 E HN 0.618 nan 8.360 nan 0.000 0.449 14 Y N 0.303 120.766 120.300 0.272 0.000 2.242 14 Y HA -0.067 4.489 4.550 0.012 0.000 0.291 14 Y C 2.571 178.678 175.900 0.344 0.000 1.137 14 Y CA 1.122 59.441 58.100 0.366 0.000 1.181 14 Y CB -0.647 37.954 38.460 0.236 0.000 0.989 14 Y HN 0.090 nan 8.280 nan 0.000 0.527 15 G N -0.579 108.427 108.800 0.343 0.000 2.448 15 G HA2 -0.235 3.732 3.960 0.012 0.000 0.219 15 G HA3 -0.235 3.732 3.960 0.012 0.000 0.219 15 G C 1.385 176.394 174.900 0.181 0.000 1.127 15 G CA 0.529 45.760 45.100 0.217 0.000 0.766 15 G HN 0.403 nan 8.290 nan 0.000 0.552 16 Q N -1.214 118.690 119.800 0.174 0.000 2.443 16 Q HA -0.111 4.237 4.340 0.012 0.000 0.213 16 Q C 1.499 177.435 176.000 -0.106 0.000 0.982 16 Q CA 0.822 56.633 55.803 0.012 0.000 0.894 16 Q CB -0.103 28.602 28.738 -0.055 0.000 0.947 16 Q HN 0.800 nan 8.270 nan 0.000 0.480 17 W N -0.876 120.501 121.300 0.129 0.000 3.127 17 W HA 0.302 4.969 4.660 0.011 0.000 0.344 17 W C 1.055 177.608 176.519 0.057 0.000 1.151 17 W CA 0.326 57.739 57.345 0.114 0.000 1.765 17 W CB 0.676 30.253 29.460 0.196 0.000 1.085 17 W HN 0.093 nan 8.180 nan 0.000 0.596 18 G N 1.503 110.438 108.800 0.225 0.000 2.176 18 G HA2 -0.275 3.692 3.960 0.012 0.000 0.252 18 G HA3 -0.275 3.692 3.960 0.012 0.000 0.252 18 G C -0.081 174.912 174.900 0.155 0.000 1.024 18 G CA -0.255 44.932 45.100 0.145 0.000 0.755 18 G HN 0.097 nan 8.290 nan 0.000 0.507 19 I N 1.142 121.847 120.570 0.226 0.000 2.291 19 I HA 0.201 4.378 4.170 0.012 0.000 0.292 19 I C 0.154 176.354 176.117 0.137 0.000 1.064 19 I CA -0.961 60.439 61.300 0.166 0.000 1.269 19 I CB 1.041 39.179 38.000 0.230 0.000 1.418 19 I HN 0.026 nan 8.210 nan 0.000 0.485 20 D N 6.559 127.007 120.400 0.081 0.000 2.383 20 D HA 0.026 4.673 4.640 0.012 0.000 0.245 20 D C 1.366 177.693 176.300 0.045 0.000 1.263 20 D CA -0.069 53.969 54.000 0.063 0.000 0.936 20 D CB 1.143 41.972 40.800 0.049 0.000 1.053 20 D HN 0.449 nan 8.370 nan 0.000 0.507 21 V N 2.536 122.476 119.914 0.043 0.000 2.626 21 V HA -0.124 4.004 4.120 0.012 0.000 0.252 21 V C 1.604 177.751 176.094 0.088 0.000 1.067 21 V CA 1.187 63.504 62.300 0.029 0.000 1.081 21 V CB -0.166 31.662 31.823 0.007 0.000 0.686 21 V HN 0.307 nan 8.190 nan 0.000 0.468 22 E N 0.632 120.893 120.200 0.102 0.000 2.106 22 E HA -0.218 4.139 4.350 0.012 0.000 0.192 22 E C 2.164 178.813 176.600 0.082 0.000 0.984 22 E CA 1.709 58.180 56.400 0.118 0.000 0.806 22 E CB -0.158 29.609 29.700 0.111 0.000 0.750 22 E HN 0.874 nan 8.360 nan 0.000 0.458 23 E N 0.427 120.661 120.200 0.058 0.000 2.150 23 E HA -0.122 4.236 4.350 0.012 0.000 0.193 23 E C 1.929 178.549 176.600 0.034 0.000 0.985 23 E CA 0.834 57.259 56.400 0.042 0.000 0.814 23 E CB 0.063 29.782 29.700 0.032 0.000 0.752 23 E HN 0.185 nan 8.360 nan 0.000 0.466 24 A N 0.838 123.673 122.820 0.025 0.000 1.873 24 A HA -0.141 4.186 4.320 0.012 0.000 0.215 24 A C 2.139 179.723 177.584 0.001 0.000 1.186 24 A CA 1.008 53.045 52.037 -0.000 0.000 0.616 24 A CB -0.618 18.363 19.000 -0.032 0.000 0.823 24 A HN 0.251 nan 8.150 nan 0.000 0.442 25 L N -0.833 120.413 121.223 0.039 0.000 2.017 25 L HA -0.183 4.164 4.340 0.012 0.000 0.208 25 L C 2.701 179.648 176.870 0.129 0.000 1.073 25 L CA 1.398 56.292 54.840 0.090 0.000 0.745 25 L CB -0.787 41.395 42.059 0.206 0.000 0.894 25 L HN 0.313 nan 8.230 nan 0.000 0.432 26 E N 0.364 120.622 120.200 0.096 0.000 2.086 26 E HA -0.277 4.080 4.350 0.012 0.000 0.200 26 E C 2.260 178.895 176.600 0.058 0.000 1.012 26 E CA 1.487 57.930 56.400 0.072 0.000 0.812 26 E CB -0.179 29.551 29.700 0.050 0.000 0.743 26 E HN 0.214 nan 8.360 nan 0.000 0.453 27 R N 0.486 121.011 120.500 0.041 0.000 2.075 27 R HA -0.078 4.269 4.340 0.012 0.000 0.232 27 R C 2.354 178.672 176.300 0.030 0.000 1.126 27 R CA 0.799 56.915 56.100 0.027 0.000 0.963 27 R CB -0.841 29.467 30.300 0.013 0.000 0.858 27 R HN 0.186 nan 8.270 nan 0.000 0.435 28 L N 1.027 122.262 121.223 0.020 0.000 2.083 28 L HA -0.066 4.282 4.340 0.012 0.000 0.209 28 L C 1.991 178.921 176.870 0.100 0.000 1.083 28 L CA 1.872 56.714 54.840 0.003 0.000 0.752 28 L CB -0.556 41.405 42.059 -0.163 0.000 0.899 28 L HN 0.168 nan 8.230 nan 0.000 0.433 29 K N -0.873 119.630 120.400 0.172 0.000 2.127 29 K HA -0.261 4.066 4.320 0.012 0.000 0.208 29 K C 1.918 178.563 176.600 0.074 0.000 1.047 29 K CA 2.108 58.508 56.287 0.189 0.000 0.927 29 K CB -0.022 32.556 32.500 0.129 0.000 0.716 29 K HN 0.518 nan 8.250 nan 0.000 0.450 30 Q N -0.431 119.399 119.800 0.049 0.000 2.356 30 Q HA 0.092 4.440 4.340 0.012 0.000 0.205 30 Q C -0.546 175.465 176.000 0.018 0.000 0.901 30 Q CA -0.200 55.611 55.803 0.013 0.000 0.938 30 Q CB 1.078 29.822 28.738 0.010 0.000 1.081 30 Q HN 0.003 nan 8.270 nan 0.000 0.517 31 V N 4.351 124.294 119.914 0.048 0.000 2.439 31 V HA 0.141 4.268 4.120 0.012 0.000 0.271 31 V C -1.978 174.178 176.094 0.105 0.000 1.040 31 V CA -1.185 61.154 62.300 0.064 0.000 1.002 31 V CB 0.192 32.057 31.823 0.069 0.000 1.000 31 V HN 0.117 nan 8.190 nan 0.000 0.477 32 P HA 0.485 nan 4.420 nan 0.000 0.292 32 P C -1.169 176.266 177.300 0.225 0.000 1.283 32 P CA -0.526 62.688 63.100 0.190 0.000 0.835 32 P CB 1.812 33.556 31.700 0.074 0.000 1.017 33 I N 1.225 121.993 120.570 0.330 0.000 2.362 33 I HA 0.170 4.348 4.170 0.012 0.000 0.289 33 I C 0.753 176.857 176.117 -0.021 0.000 0.994 33 I CA -0.688 60.631 61.300 0.031 0.000 1.158 33 I CB 1.176 39.075 38.000 -0.169 0.000 1.315 33 I HN 0.309 nan 8.210 nan 0.000 0.451 34 S N 7.429 123.118 115.700 -0.017 0.000 2.405 34 S HA 0.426 4.903 4.470 0.012 0.000 0.291 34 S C -0.269 174.259 174.600 -0.121 0.000 1.137 34 S CA -0.576 57.601 58.200 -0.038 0.000 1.061 34 S CB -0.416 62.791 63.200 0.012 0.000 1.001 34 S HN 0.456 nan 8.310 nan 0.000 0.507 35 I N 4.838 125.301 120.570 -0.177 0.000 2.566 35 I HA 0.579 4.756 4.170 0.012 0.000 0.303 35 I C -0.069 175.843 176.117 -0.342 0.000 0.983 35 I CA -0.421 60.727 61.300 -0.254 0.000 1.235 35 I CB 1.160 38.934 38.000 -0.375 0.000 1.386 35 I HN 0.686 nan 8.210 nan 0.000 0.494 36 H N 4.745 123.469 119.070 -0.577 0.000 2.467 36 H HA 0.296 4.859 4.556 0.012 0.000 0.326 36 H C 0.838 175.748 175.328 -0.697 0.000 1.094 36 H CA -0.969 54.462 56.048 -1.028 0.000 1.253 36 H CB 1.017 29.637 29.762 -1.903 0.000 1.439 36 H HN 1.052 nan 8.280 nan 0.000 0.479 37 C N 1.675 120.609 119.300 -0.610 0.000 2.446 37 C HA -0.037 4.430 4.460 0.012 0.000 0.279 37 C C 2.150 177.071 174.990 -0.116 0.000 1.366 37 C CA 0.006 58.856 59.018 -0.279 0.000 1.763 37 C CB -1.949 25.526 27.740 -0.443 0.000 1.929 37 C HN 0.950 nan 8.230 nan 0.000 0.509 38 W N 1.659 122.899 121.300 -0.101 0.000 2.595 38 W HA 0.112 4.778 4.660 0.011 0.000 0.257 38 W C 2.195 178.731 176.519 0.028 0.000 1.267 38 W CA 0.659 58.015 57.345 0.018 0.000 1.300 38 W CB -0.983 28.548 29.460 0.118 0.000 1.120 38 W HN 0.290 nan 8.180 nan 0.000 0.618 39 Q N 1.981 121.639 119.800 -0.238 0.000 2.181 39 Q HA -0.045 4.303 4.340 0.012 0.000 0.205 39 Q C 2.282 178.003 176.000 -0.466 0.000 0.980 39 Q CA 2.503 58.063 55.803 -0.405 0.000 0.862 39 Q CB -0.930 27.174 28.738 -1.056 0.000 0.905 39 Q HN 0.370 nan 8.270 nan 0.000 0.429 40 G N 0.164 108.746 108.800 -0.363 0.000 2.443 40 G HA2 -0.179 3.788 3.960 0.012 0.000 0.219 40 G HA3 -0.179 3.788 3.960 0.012 0.000 0.219 40 G C 0.477 175.427 174.900 0.083 0.000 1.131 40 G CA 0.954 45.967 45.100 -0.146 0.000 0.775 40 G HN 0.618 nan 8.290 nan 0.000 0.547 41 D N -0.907 119.592 120.400 0.164 0.000 2.740 41 D HA 0.120 4.767 4.640 0.012 0.000 0.301 41 D C -0.246 176.154 176.300 0.167 0.000 1.408 41 D CA -0.425 53.697 54.000 0.203 0.000 0.808 41 D CB -0.417 40.565 40.800 0.303 0.000 1.128 41 D HN 0.028 nan 8.370 nan 0.000 0.465 42 D N 0.518 120.997 120.400 0.132 0.000 2.811 42 D HA -0.183 4.464 4.640 0.012 0.000 0.231 42 D C 0.699 177.049 176.300 0.083 0.000 1.157 42 D CA 1.018 55.087 54.000 0.116 0.000 0.716 42 D CB -1.582 39.278 40.800 0.101 0.000 1.077 42 D HN 0.358 nan 8.370 nan 0.000 0.428 43 V N -3.188 116.824 119.914 0.163 0.000 4.868 43 V HA -0.281 3.846 4.120 0.012 0.000 0.274 43 V C 2.225 178.359 176.094 0.066 0.000 0.450 43 V CA 1.558 63.942 62.300 0.139 0.000 0.773 43 V CB -2.112 29.601 31.823 -0.183 0.000 0.704 43 V HN 0.533 nan 8.190 nan 0.000 1.326 44 G N -0.261 108.581 108.800 0.069 0.000 2.434 44 G HA2 0.429 4.396 3.960 0.012 0.000 0.214 44 G HA3 0.429 4.396 3.960 0.012 0.000 0.214 44 G C 1.244 175.976 174.900 -0.280 0.000 1.202 44 G CA 1.332 46.407 45.100 -0.042 0.000 0.788 44 G HN 2.295 nan 8.290 nan 0.000 0.539 45 G N -1.282 107.110 108.800 -0.679 0.000 2.796 45 G HA2 -0.058 3.910 3.960 0.012 0.000 0.226 45 G HA3 -0.058 3.910 3.960 0.012 0.000 0.226 45 G C -0.079 174.322 174.900 -0.832 0.000 1.381 45 G CA 0.023 44.292 45.100 -1.386 0.000 0.867 45 G HN 0.579 nan 8.290 nan 0.000 0.552 46 F N 0.829 120.664 119.950 -0.192 0.000 2.814 46 F HA 0.398 4.933 4.527 0.012 0.000 0.326 46 F C 1.069 176.836 175.800 -0.054 0.000 1.159 46 F CA -0.785 57.180 58.000 -0.058 0.000 1.234 46 F CB 0.547 39.553 39.000 0.012 0.000 1.016 46 F HN 0.467 nan 8.300 nan 0.000 0.510 47 E N 1.880 122.103 120.200 0.039 0.000 2.354 47 E HA 0.438 4.795 4.350 0.012 0.000 0.269 47 E C 0.145 176.757 176.600 0.020 0.000 1.036 47 E CA 0.074 56.486 56.400 0.019 0.000 0.876 47 E CB 0.958 30.652 29.700 -0.010 0.000 1.009 47 E HN 0.104 nan 8.360 nan 0.000 0.416 63 Y N 3.345 123.662 120.300 0.028 0.000 2.895 63 Y HA 0.199 4.756 4.550 0.012 0.000 0.334 63 Y C -1.937 173.980 175.900 0.028 0.000 1.261 63 Y CA -0.343 57.773 58.100 0.026 0.000 1.560 63 Y CB 0.470 38.944 38.460 0.023 0.000 1.253 63 Y HN -0.001 nan 8.280 nan 0.000 0.582 64 P HA 0.337 nan 4.420 nan 0.000 0.278 64 P C 0.093 177.346 177.300 -0.078 0.000 1.258 64 P CA 0.407 63.397 63.100 -0.183 0.000 0.811 64 P CB 1.524 33.081 31.700 -0.238 0.000 1.063 65 G N 0.389 109.187 108.800 -0.004 0.000 2.168 65 G HA2 -0.172 3.796 3.960 0.012 0.000 0.197 65 G HA3 -0.172 3.796 3.960 0.012 0.000 0.197 65 G C 0.090 175.043 174.900 0.088 0.000 0.997 65 G CA 0.138 45.261 45.100 0.039 0.000 0.658 65 G HN 0.844 nan 8.290 nan 0.000 0.513 66 K N 0.431 120.890 120.400 0.098 0.000 2.336 66 K HA 0.660 4.987 4.320 0.012 0.000 0.262 66 K C 0.733 177.412 176.600 0.131 0.000 0.992 66 K CA 0.105 56.464 56.287 0.119 0.000 0.927 66 K CB 0.665 33.235 32.500 0.116 0.000 0.956 66 K HN 1.026 nan 8.250 nan 0.000 0.495 67 A N 1.075 123.998 122.820 0.172 0.000 2.407 67 A HA 0.224 4.552 4.320 0.012 0.000 0.248 67 A C 0.617 178.338 177.584 0.228 0.000 1.082 67 A CA 0.075 52.237 52.037 0.208 0.000 0.785 67 A CB -0.015 19.151 19.000 0.278 0.000 1.020 67 A HN 0.910 nan 8.150 nan 0.000 0.489 68 T N -1.999 112.686 114.554 0.218 0.000 3.332 68 T HA 0.455 4.812 4.350 0.012 0.000 0.304 68 T C 0.007 174.853 174.700 0.244 0.000 0.971 68 T CA 0.270 62.510 62.100 0.232 0.000 0.954 68 T CB -0.079 68.871 68.868 0.136 0.000 1.175 68 T HN 0.657 nan 8.240 nan 0.000 0.519 69 T N 2.233 116.926 114.554 0.231 0.000 3.012 69 T HA 0.440 4.797 4.350 0.012 0.000 0.330 69 T C -2.504 172.081 174.700 -0.192 0.000 1.321 69 T CA -1.006 61.043 62.100 -0.084 0.000 1.067 69 T CB 2.315 71.147 68.868 -0.060 0.000 1.235 69 T HN -0.332 nan 8.240 nan 0.000 0.479 70 P HA -0.145 nan 4.420 nan 0.000 0.216 70 P C 1.429 178.549 177.300 -0.301 0.000 1.153 70 P CA 1.087 63.872 63.100 -0.525 0.000 0.858 70 P CB 0.267 31.538 31.700 -0.714 0.000 0.789 71 E N 0.165 120.211 120.200 -0.257 0.000 2.216 71 E HA -0.148 4.209 4.350 0.012 0.000 0.192 71 E C 1.726 178.286 176.600 -0.066 0.000 0.988 71 E CA 0.995 57.286 56.400 -0.181 0.000 0.834 71 E CB -0.910 28.703 29.700 -0.144 0.000 0.772 71 E HN 0.384 nan 8.360 nan 0.000 0.479 72 E N 0.635 120.829 120.200 -0.009 0.000 2.072 72 E HA -0.127 4.230 4.350 0.012 0.000 0.191 72 E C 2.071 178.764 176.600 0.155 0.000 0.985 72 E CA 0.766 57.218 56.400 0.085 0.000 0.801 72 E CB -0.101 29.660 29.700 0.101 0.000 0.750 72 E HN 0.087 nan 8.360 nan 0.000 0.452 73 L N 1.251 122.584 121.223 0.182 0.000 2.056 73 L HA -0.128 4.219 4.340 0.012 0.000 0.207 73 L C 2.115 179.067 176.870 0.137 0.000 1.078 73 L CA 1.662 56.671 54.840 0.282 0.000 0.749 73 L CB -0.155 42.199 42.059 0.493 0.000 0.901 73 L HN -0.081 nan 8.230 nan 0.000 0.433 74 R N -1.242 119.186 120.500 -0.121 0.000 2.092 74 R HA -0.150 4.197 4.340 0.012 0.000 0.231 74 R C 2.271 178.561 176.300 -0.017 0.000 1.119 74 R CA 1.809 57.680 56.100 -0.381 0.000 0.970 74 R CB -0.403 29.337 30.300 -0.934 0.000 0.864 74 R HN 0.429 nan 8.270 nan 0.000 0.440 75 M N 0.972 120.608 119.600 0.059 0.000 2.067 75 M HA -0.180 4.308 4.480 0.012 0.000 0.260 75 M C 1.043 177.461 176.300 0.198 0.000 1.069 75 M CA 1.859 57.258 55.300 0.164 0.000 1.117 75 M CB -0.022 32.699 32.600 0.203 0.000 1.334 75 M HN -0.042 nan 8.290 nan 0.000 0.407 76 D N 0.704 121.273 120.400 0.282 0.000 2.116 76 D HA -0.199 4.449 4.640 0.012 0.000 0.193 76 D C 2.038 178.473 176.300 0.226 0.000 0.998 76 D CA 1.561 55.773 54.000 0.354 0.000 0.836 76 D CB -0.624 40.466 40.800 0.483 0.000 0.951 76 D HN 0.401 nan 8.370 nan 0.000 0.449 77 L N 0.881 122.165 121.223 0.101 0.000 2.012 77 L HA -0.209 4.139 4.340 0.012 0.000 0.210 77 L C 2.414 179.231 176.870 -0.089 0.000 1.073 77 L CA 1.389 56.121 54.840 -0.179 0.000 0.748 77 L CB -0.393 41.638 42.059 -0.046 0.000 0.891 77 L HN 0.051 nan 8.230 nan 0.000 0.431 78 E N -0.357 119.867 120.200 0.040 0.000 2.097 78 E HA -0.290 4.067 4.350 0.012 0.000 0.196 78 E C 2.113 178.650 176.600 -0.105 0.000 1.000 78 E CA 1.174 57.539 56.400 -0.058 0.000 0.804 78 E CB -0.058 29.640 29.700 -0.004 0.000 0.740 78 E HN 0.168 nan 8.360 nan 0.000 0.454 79 K N 1.030 121.349 120.400 -0.136 0.000 2.026 79 K HA -0.105 4.222 4.320 0.012 0.000 0.208 79 K C 1.865 178.386 176.600 -0.131 0.000 1.048 79 K CA 1.566 57.703 56.287 -0.250 0.000 0.929 79 K CB -0.611 31.517 32.500 -0.619 0.000 0.713 79 K HN 0.121 nan 8.250 nan 0.000 0.439 80 A N 0.360 123.138 122.820 -0.069 0.000 1.873 80 A HA -0.111 4.216 4.320 0.012 0.000 0.215 80 A C 2.021 179.547 177.584 -0.098 0.000 1.186 80 A CA 1.363 53.382 52.037 -0.030 0.000 0.616 80 A CB -0.684 18.333 19.000 0.028 0.000 0.823 80 A HN 0.253 nan 8.150 nan 0.000 0.442 81 L N 0.963 122.096 121.223 -0.150 0.000 2.081 81 L HA -0.176 4.171 4.340 0.012 0.000 0.212 81 L C 2.891 179.715 176.870 -0.077 0.000 1.080 81 L CA 2.463 57.232 54.840 -0.119 0.000 0.754 81 L CB -1.092 40.873 42.059 -0.157 0.000 0.893 81 L HN 0.628 nan 8.230 nan 0.000 0.433 82 S N -1.855 113.796 115.700 -0.082 0.000 2.515 82 S HA -0.041 4.436 4.470 0.012 0.000 0.231 82 S C 1.577 176.152 174.600 -0.043 0.000 0.987 82 S CA 0.491 58.655 58.200 -0.060 0.000 0.936 82 S CB -0.350 62.816 63.200 -0.056 0.000 0.766 82 S HN 0.469 nan 8.310 nan 0.000 0.528 83 L N 0.282 121.480 121.223 -0.041 0.000 2.693 83 L HA 0.532 4.879 4.340 0.012 0.000 0.235 83 L C -0.082 176.747 176.870 -0.068 0.000 1.127 83 L CA -0.026 54.796 54.840 -0.030 0.000 0.914 83 L CB 0.044 42.107 42.059 0.008 0.000 1.193 83 L HN 0.246 nan 8.230 nan 0.000 0.502 84 I N 2.080 122.623 120.570 -0.045 0.000 2.389 84 I HA 0.314 4.491 4.170 0.012 0.000 0.288 84 I C -2.181 173.976 176.117 0.066 0.000 0.999 84 I CA -1.974 59.325 61.300 -0.002 0.000 1.129 84 I CB 2.218 40.200 38.000 -0.029 0.000 1.288 84 I HN -0.197 nan 8.210 nan 0.000 0.444 85 P HA 0.317 nan 4.420 nan 0.000 0.275 85 P C 0.161 177.540 177.300 0.131 0.000 1.228 85 P CA 0.472 63.578 63.100 0.009 0.000 0.786 85 P CB 1.233 32.892 31.700 -0.068 0.000 0.927 86 G N 1.158 109.925 108.800 -0.055 0.000 2.526 86 G HA2 -0.055 3.912 3.960 0.012 0.000 0.250 86 G HA3 -0.055 3.912 3.960 0.012 0.000 0.250 86 G C -1.361 173.298 174.900 -0.403 0.000 1.289 86 G CA -0.659 44.335 45.100 -0.178 0.000 0.947 86 G HN 0.666 nan 8.290 nan 0.000 0.517 87 K N 0.613 120.639 120.400 -0.623 0.000 2.345 87 K HA 0.645 4.972 4.320 0.012 0.000 0.255 87 K C -0.452 175.703 176.600 -0.741 0.000 0.934 87 K CA -0.609 55.364 56.287 -0.523 0.000 0.801 87 K CB 1.244 33.583 32.500 -0.269 0.000 1.137 87 K HN 0.706 nan 8.250 nan 0.000 0.424 88 H N 1.278 120.301 119.070 -0.078 0.000 3.476 88 H HA 0.562 5.125 4.556 0.012 0.000 0.317 88 H C -0.137 175.137 175.328 -0.090 0.000 1.674 88 H CA -0.693 55.310 56.048 -0.075 0.000 1.247 88 H CB 1.367 31.076 29.762 -0.088 0.000 1.740 88 H HN 0.377 nan 8.280 nan 0.000 0.667 89 R N -0.171 120.378 120.500 0.081 0.000 2.888 89 R HA 0.683 5.030 4.340 0.012 0.000 0.264 89 R C -1.224 175.056 176.300 -0.033 0.000 1.045 89 R CA -1.030 55.072 56.100 0.004 0.000 0.962 89 R CB 2.300 32.613 30.300 0.022 0.000 1.210 89 R HN 0.122 nan 8.270 nan 0.000 0.479 90 V N 1.373 121.270 119.914 -0.029 0.000 2.588 90 V HA 0.302 4.429 4.120 0.012 0.000 0.304 90 V C -0.976 175.096 176.094 -0.037 0.000 1.042 90 V CA -0.877 61.390 62.300 -0.055 0.000 0.877 90 V CB 1.895 33.761 31.823 0.072 0.000 0.996 90 V HN 0.629 nan 8.190 nan 0.000 0.425 91 N N 4.678 123.333 118.700 -0.075 0.000 2.419 91 N HA 0.620 5.367 4.740 0.012 0.000 0.277 91 N C -1.190 174.385 175.510 0.109 0.000 1.006 91 N CA -0.207 52.870 53.050 0.044 0.000 0.923 91 N CB 1.040 39.541 38.487 0.022 0.000 1.140 91 N HN 0.609 nan 8.380 nan 0.000 0.488 92 L N 2.084 123.438 121.223 0.217 0.000 2.333 92 L HA 0.436 4.783 4.340 0.012 0.000 0.269 92 L C 0.038 177.044 176.870 0.227 0.000 1.010 92 L CA -0.956 54.001 54.840 0.194 0.000 0.818 92 L CB 1.909 44.043 42.059 0.125 0.000 1.306 92 L HN 0.446 nan 8.230 nan 0.000 0.430 93 H N 0.164 119.398 119.070 0.274 0.000 2.533 93 H HA 0.298 4.862 4.556 0.012 0.000 0.343 93 H C 0.405 175.893 175.328 0.267 0.000 1.160 93 H CA 0.071 56.181 56.048 0.104 0.000 1.218 93 H CB 2.429 32.287 29.762 0.160 0.000 1.566 93 H HN 0.797 nan 8.280 nan 0.000 0.522 94 A N 3.739 126.623 122.820 0.106 0.000 1.940 94 A HA -0.178 4.149 4.320 0.012 0.000 0.219 94 A C 2.176 180.109 177.584 0.582 0.000 1.176 94 A CA 1.782 54.137 52.037 0.531 0.000 0.631 94 A CB -0.926 18.359 19.000 0.475 0.000 0.814 94 A HN 0.774 nan 8.150 nan 0.000 0.446 95 I N -4.757 115.970 120.570 0.262 0.000 3.241 95 I HA -0.092 4.085 4.170 0.012 0.000 0.280 95 I C 1.313 177.319 176.117 -0.184 0.000 1.320 95 I CA 0.960 62.256 61.300 -0.006 0.000 1.413 95 I CB -0.468 37.396 38.000 -0.227 0.000 1.060 95 I HN 0.246 nan 8.210 nan 0.000 0.500 96 Y N 2.128 122.598 120.300 0.283 0.000 2.471 96 Y HA 0.498 5.055 4.550 0.012 0.000 0.286 96 Y C 1.810 178.061 175.900 0.585 0.000 1.188 96 Y CA -0.222 58.070 58.100 0.319 0.000 1.286 96 Y CB -0.451 38.198 38.460 0.316 0.000 1.072 96 Y HN 0.203 nan 8.280 nan 0.000 0.517 97 A N 0.977 124.000 122.820 0.339 0.000 2.561 97 A HA 0.005 4.333 4.320 0.012 0.000 0.234 97 A C 0.208 177.812 177.584 0.035 0.000 1.055 97 A CA 0.036 51.893 52.037 -0.301 0.000 0.756 97 A CB -0.002 18.905 19.000 -0.155 0.000 0.986 97 A HN 0.478 nan 8.150 nan 0.000 0.505 98 E N 1.714 121.867 120.200 -0.078 0.000 2.101 98 E HA 0.244 4.601 4.350 0.012 0.000 0.260 98 E C 0.018 176.581 176.600 -0.062 0.000 0.897 98 E CA -0.259 56.134 56.400 -0.012 0.000 0.744 98 E CB 1.099 30.779 29.700 -0.034 0.000 1.140 98 E HN 0.682 nan 8.360 nan 0.000 0.419 99 T N 1.524 116.018 114.554 -0.099 0.000 3.054 99 T HA -0.078 4.279 4.350 0.012 0.000 0.259 99 T C 0.534 175.183 174.700 -0.085 0.000 1.092 99 T CA 0.230 62.222 62.100 -0.179 0.000 1.121 99 T CB 0.036 68.792 68.868 -0.187 0.000 0.912 99 T HN 0.609 nan 8.240 nan 0.000 0.489 100 D N 0.029 120.395 120.400 -0.056 0.000 2.947 100 D HA -0.159 4.489 4.640 0.012 0.000 0.224 100 D C 0.879 177.157 176.300 -0.038 0.000 1.132 100 D CA 0.931 54.907 54.000 -0.040 0.000 0.801 100 D CB -1.362 39.430 40.800 -0.012 0.000 1.097 100 D HN 0.671 nan 8.370 nan 0.000 0.431 101 G N 0.169 108.943 108.800 -0.043 0.000 2.143 101 G HA2 -0.324 3.643 3.960 0.012 0.000 0.249 101 G HA3 -0.324 3.643 3.960 0.012 0.000 0.249 101 G C 0.152 175.034 174.900 -0.031 0.000 0.981 101 G CA 0.803 45.883 45.100 -0.034 0.000 0.665 101 G HN 0.462 nan 8.290 nan 0.000 0.528 102 K N 0.601 120.977 120.400 -0.040 0.000 2.206 102 K HA 0.539 4.866 4.320 0.012 0.000 0.264 102 K C 0.705 177.275 176.600 -0.050 0.000 0.967 102 K CA -0.681 55.583 56.287 -0.037 0.000 0.844 102 K CB 2.501 34.982 32.500 -0.032 0.000 1.099 102 K HN 0.288 nan 8.250 nan 0.000 0.441 103 V N 1.512 121.404 119.914 -0.036 0.000 2.452 103 V HA 0.045 4.172 4.120 0.012 0.000 0.286 103 V C 0.090 176.160 176.094 -0.039 0.000 0.995 103 V CA -0.425 61.854 62.300 -0.034 0.000 1.116 103 V CB -0.214 31.595 31.823 -0.024 0.000 0.954 103 V HN 0.354 nan 8.190 nan 0.000 0.473 104 V N 4.783 124.661 119.914 -0.060 0.000 2.487 104 V HA 0.408 4.535 4.120 0.012 0.000 0.298 104 V C 0.231 176.316 176.094 -0.014 0.000 1.028 104 V CA -0.645 61.622 62.300 -0.056 0.000 0.860 104 V CB 1.771 33.491 31.823 -0.171 0.000 0.991 104 V HN 0.891 nan 8.190 nan 0.000 0.427 105 E N 3.508 123.723 120.200 0.024 0.000 2.373 105 E HA 0.272 4.629 4.350 0.012 0.000 0.263 105 E C 0.910 177.504 176.600 -0.010 0.000 1.073 105 E CA -0.306 56.133 56.400 0.066 0.000 0.894 105 E CB 1.205 30.978 29.700 0.123 0.000 1.008 105 E HN 0.441 nan 8.360 nan 0.000 0.420 106 R N 1.150 121.590 120.500 -0.101 0.000 2.096 106 R HA -0.146 4.201 4.340 0.012 0.000 0.235 106 R C 1.324 177.326 176.300 -0.497 0.000 1.127 106 R CA 1.610 57.431 56.100 -0.466 0.000 0.968 106 R CB -0.074 29.721 30.300 -0.843 0.000 0.861 106 R HN 0.549 nan 8.270 nan 0.000 0.440 107 D N 0.060 120.119 120.400 -0.569 0.000 2.392 107 D HA -0.152 4.496 4.640 0.012 0.000 0.228 107 D C 0.934 177.178 176.300 -0.094 0.000 1.003 107 D CA 0.810 54.595 54.000 -0.359 0.000 0.917 107 D CB 0.061 40.594 40.800 -0.445 0.000 0.890 107 D HN 0.133 nan 8.370 nan 0.000 0.532 108 Q N -0.263 119.521 119.800 -0.026 0.000 2.159 108 Q HA 0.181 4.528 4.340 0.012 0.000 0.217 108 Q C 0.062 176.156 176.000 0.156 0.000 0.818 108 Q CA -0.519 55.318 55.803 0.056 0.000 1.008 108 Q CB 0.817 29.592 28.738 0.063 0.000 1.148 108 Q HN 0.219 nan 8.270 nan 0.000 0.491 109 L N 1.294 122.636 121.223 0.199 0.000 2.439 109 L HA 0.191 4.538 4.340 0.012 0.000 0.269 109 L C 0.472 177.507 176.870 0.275 0.000 1.179 109 L CA 0.806 55.886 54.840 0.401 0.000 0.828 109 L CB 0.346 42.689 42.059 0.473 0.000 1.106 109 L HN 0.089 nan 8.230 nan 0.000 0.467 110 E N 3.275 123.597 120.200 0.203 0.000 2.416 110 E HA 0.319 4.676 4.350 0.012 0.000 0.273 110 E C -1.857 174.681 176.600 -0.104 0.000 0.935 110 E CA -1.573 54.770 56.400 -0.094 0.000 0.784 110 E CB 2.090 31.607 29.700 -0.305 0.000 1.301 110 E HN 0.264 nan 8.360 nan 0.000 0.454 111 P HA -0.214 nan 4.420 nan 0.000 0.218 111 P C 0.755 177.892 177.300 -0.271 0.000 1.152 111 P CA 1.474 64.294 63.100 -0.466 0.000 0.857 111 P CB 0.170 31.197 31.700 -1.122 0.000 0.787 112 R N -1.651 118.667 120.500 -0.303 0.000 2.159 112 R HA -0.157 4.191 4.340 0.012 0.000 0.237 112 R C 1.976 178.276 176.300 0.000 0.000 1.131 112 R CA 1.096 57.092 56.100 -0.174 0.000 0.982 112 R CB -0.817 29.321 30.300 -0.270 0.000 0.868 112 R HN 0.426 nan 8.270 nan 0.000 0.453 113 H N -1.601 117.524 119.070 0.092 0.000 2.556 113 H HA 0.027 4.590 4.556 0.012 0.000 0.268 113 H C 0.293 175.466 175.328 -0.259 0.000 0.996 113 H CA 0.591 56.605 56.048 -0.058 0.000 1.157 113 H CB 0.174 29.890 29.762 -0.076 0.000 1.355 113 H HN 0.199 nan 8.280 nan 0.000 0.597 114 F N -0.962 119.240 119.950 0.419 0.000 2.817 114 F HA 0.189 4.724 4.527 0.013 0.000 0.319 114 F C 1.770 177.906 175.800 0.560 0.000 1.136 114 F CA -0.383 57.980 58.000 0.604 0.000 1.177 114 F CB 0.705 40.117 39.000 0.687 0.000 1.088 114 F HN -0.000 nan 8.300 nan 0.000 0.520 115 E N 1.287 121.788 120.200 0.501 0.000 2.070 115 E HA -0.236 4.121 4.350 0.012 0.000 0.197 115 E C 1.801 178.584 176.600 0.305 0.000 1.004 115 E CA 1.755 58.397 56.400 0.403 0.000 0.805 115 E CB 0.192 30.035 29.700 0.238 0.000 0.744 115 E HN 0.380 nan 8.360 nan 0.000 0.451 116 K N -0.440 120.081 120.400 0.201 0.000 2.032 116 K HA -0.184 4.143 4.320 0.012 0.000 0.209 116 K C 1.887 178.581 176.600 0.157 0.000 1.048 116 K CA 1.734 58.072 56.287 0.084 0.000 0.927 116 K CB -0.318 32.122 32.500 -0.100 0.000 0.712 116 K HN 0.282 nan 8.250 nan 0.000 0.441 117 W N 0.563 122.003 121.300 0.232 0.000 2.321 117 W HA -0.230 4.438 4.660 0.013 0.000 0.306 117 W C 2.101 178.772 176.519 0.253 0.000 1.217 117 W CA 0.562 58.067 57.345 0.266 0.000 1.257 117 W CB -0.458 29.188 29.460 0.310 0.000 1.145 117 W HN -0.146 nan 8.180 nan 0.000 0.509 118 V N 0.104 120.248 119.914 0.384 0.000 2.427 118 V HA -0.262 3.866 4.120 0.012 0.000 0.248 118 V C 2.249 178.431 176.094 0.148 0.000 1.051 118 V CA 1.983 64.363 62.300 0.133 0.000 1.048 118 V CB -0.721 31.143 31.823 0.067 0.000 0.666 118 V HN 0.137 nan 8.190 nan 0.000 0.456 119 R N -1.178 119.442 120.500 0.200 0.000 2.075 119 R HA -0.232 4.115 4.340 0.012 0.000 0.232 119 R C 2.133 178.539 176.300 0.178 0.000 1.126 119 R CA 2.146 58.334 56.100 0.146 0.000 0.963 119 R CB -0.385 29.997 30.300 0.136 0.000 0.858 119 R HN 0.656 nan 8.270 nan 0.000 0.435 120 W N 0.649 121.986 121.300 0.062 0.000 2.388 120 W HA -0.074 4.593 4.660 0.012 0.000 0.294 120 W C 1.838 178.454 176.519 0.163 0.000 1.212 120 W CA 1.632 59.042 57.345 0.108 0.000 1.271 120 W CB -0.295 29.228 29.460 0.105 0.000 1.126 120 W HN 0.167 nan 8.180 nan 0.000 0.535 121 A N 0.572 123.485 122.820 0.156 0.000 1.898 121 A HA -0.182 4.145 4.320 0.012 0.000 0.216 121 A C 2.049 179.535 177.584 -0.164 0.000 1.181 121 A CA 1.880 53.839 52.037 -0.131 0.000 0.620 121 A CB -0.901 18.103 19.000 0.007 0.000 0.819 121 A HN 0.341 nan 8.150 nan 0.000 0.442 122 K N -0.601 119.747 120.400 -0.087 0.000 2.009 122 K HA -0.225 4.103 4.320 0.012 0.000 0.210 122 K C 2.377 178.887 176.600 -0.151 0.000 1.049 122 K CA 1.813 58.042 56.287 -0.097 0.000 0.929 122 K CB -0.225 32.241 32.500 -0.057 0.000 0.714 122 K HN 0.440 nan 8.250 nan 0.000 0.440 123 R N -0.114 120.280 120.500 -0.177 0.000 2.119 123 R HA -0.202 4.145 4.340 0.012 0.000 0.246 123 R C 1.398 177.419 176.300 -0.466 0.000 1.146 123 R CA 2.171 58.087 56.100 -0.308 0.000 0.962 123 R CB -0.215 29.888 30.300 -0.329 0.000 0.863 123 R HN 0.406 nan 8.270 nan 0.000 0.442 124 H N -1.879 116.982 119.070 -0.349 0.000 2.539 124 H HA 0.255 4.818 4.556 0.012 0.000 0.269 124 H C 0.716 175.878 175.328 -0.277 0.000 0.980 124 H CA 0.540 56.369 56.048 -0.366 0.000 1.152 124 H CB 1.073 30.481 29.762 -0.590 0.000 1.407 124 H HN 0.546 nan 8.280 nan 0.000 0.564 125 G N 0.946 109.653 108.800 -0.155 0.000 2.221 125 G HA2 -0.278 3.689 3.960 0.012 0.000 0.265 125 G HA3 -0.278 3.689 3.960 0.012 0.000 0.265 125 G C -0.165 174.657 174.900 -0.131 0.000 1.041 125 G CA 0.105 45.128 45.100 -0.127 0.000 0.807 125 G HN 0.273 nan 8.290 nan 0.000 0.502 126 L N -0.159 120.970 121.223 -0.157 0.000 2.344 126 L HA 0.754 5.102 4.340 0.012 0.000 0.272 126 L C 1.253 178.064 176.870 -0.099 0.000 1.035 126 L CA -0.589 54.162 54.840 -0.147 0.000 0.807 126 L CB 1.548 43.471 42.059 -0.226 0.000 1.237 126 L HN 0.206 nan 8.230 nan 0.000 0.442 127 G N 1.480 110.243 108.800 -0.063 0.000 2.504 127 G HA2 0.636 4.603 3.960 0.012 0.000 0.288 127 G HA3 0.636 4.603 3.960 0.012 0.000 0.288 127 G C -0.881 173.996 174.900 -0.038 0.000 1.182 127 G CA -0.561 44.518 45.100 -0.036 0.000 0.894 127 G HN 0.381 nan 8.290 nan 0.000 0.521 128 L N 0.963 122.166 121.223 -0.032 0.000 2.385 128 L HA 0.396 4.743 4.340 0.012 0.000 0.273 128 L C -0.950 176.030 176.870 0.183 0.000 0.990 128 L CA -0.917 53.899 54.840 -0.040 0.000 0.821 128 L CB 2.228 43.998 42.059 -0.482 0.000 1.279 128 L HN 0.409 nan 8.230 nan 0.000 0.412 129 D N 1.717 122.245 120.400 0.213 0.000 2.272 129 D HA 0.543 5.190 4.640 0.012 0.000 0.247 129 D C -1.176 175.374 176.300 0.415 0.000 0.990 129 D CA -0.111 54.058 54.000 0.281 0.000 0.931 129 D CB 3.058 43.971 40.800 0.187 0.000 1.195 129 D HN 0.082 nan 8.370 nan 0.000 0.477 130 F N 0.621 120.653 119.950 0.136 0.000 2.620 130 F HA 0.441 4.975 4.527 0.012 0.000 0.320 130 F C -1.343 174.420 175.800 -0.063 0.000 1.069 130 F CA -0.724 57.297 58.000 0.034 0.000 0.953 130 F CB 1.815 40.731 39.000 -0.140 0.000 1.322 130 F HN 0.158 nan 8.300 nan 0.000 0.479 131 N N 3.010 121.110 118.700 -1.000 0.000 2.369 131 N HA 0.416 5.163 4.740 0.012 0.000 0.287 131 N C -3.013 171.820 175.510 -1.127 0.000 1.067 131 N CA -1.374 51.145 53.050 -0.885 0.000 0.888 131 N CB 2.691 40.526 38.487 -1.088 0.000 1.616 131 N HN 0.159 nan 8.380 nan 0.000 0.482 132 P HA 0.120 nan 4.420 nan 0.000 0.272 132 P C -0.756 176.468 177.300 -0.127 0.000 1.223 132 P CA -0.099 62.703 63.100 -0.498 0.000 0.784 132 P CB 0.541 31.898 31.700 -0.571 0.000 0.923 133 T N 2.813 117.483 114.554 0.194 0.000 2.758 133 T HA 0.368 4.726 4.350 0.012 0.000 0.285 133 T C 0.717 175.375 174.700 -0.070 0.000 0.981 133 T CA -0.156 61.945 62.100 0.001 0.000 0.965 133 T CB 0.254 68.996 68.868 -0.210 0.000 0.927 133 T HN 0.202 nan 8.240 nan 0.000 0.448 134 L N 3.499 124.573 121.223 -0.249 0.000 3.168 134 L HA 0.428 4.775 4.340 0.012 0.000 0.277 134 L C -0.479 176.145 176.870 -0.410 0.000 1.245 134 L CA -0.269 54.248 54.840 -0.539 0.000 1.035 134 L CB -0.219 41.472 42.059 -0.612 0.000 1.399 134 L HN 0.653 nan 8.230 nan 0.000 0.580 135 F N -4.418 115.431 119.950 -0.168 0.000 2.664 135 F HA 0.731 5.266 4.527 0.012 0.000 0.329 135 F C 0.731 176.562 175.800 0.051 0.000 1.090 135 F CA -1.734 56.217 58.000 -0.081 0.000 0.978 135 F CB 0.835 39.807 39.000 -0.047 0.000 1.378 135 F HN -0.179 nan 8.300 nan 0.000 0.495 136 S N 1.334 117.220 115.700 0.310 0.000 3.527 136 S HA -0.185 4.292 4.470 0.012 0.000 0.409 136 S C -0.884 173.846 174.600 0.217 0.000 0.900 136 S CA 1.036 59.364 58.200 0.214 0.000 1.320 136 S CB -2.152 61.164 63.200 0.195 0.000 0.915 136 S HN 1.195 nan 8.310 nan 0.000 0.575 137 H N 0.039 119.179 119.070 0.117 0.000 3.151 137 H HA 0.129 4.692 4.556 0.012 0.000 0.333 137 H C 0.769 176.174 175.328 0.129 0.000 1.093 137 H CA -0.457 55.676 56.048 0.141 0.000 1.342 137 H CB 1.053 31.004 29.762 0.315 0.000 1.983 137 H HN 0.159 nan 8.280 nan 0.000 0.503 138 E N 3.206 123.314 120.200 -0.153 0.000 2.240 138 E HA -0.262 4.095 4.350 0.012 0.000 0.236 138 E C 0.845 177.501 176.600 0.093 0.000 1.085 138 E CA 1.954 58.292 56.400 -0.103 0.000 0.979 138 E CB 0.166 29.687 29.700 -0.298 0.000 0.845 138 E HN 0.509 nan 8.360 nan 0.000 0.483 139 K N -0.725 119.847 120.400 0.287 0.000 2.555 139 K HA 0.033 4.360 4.320 0.012 0.000 0.193 139 K C 1.020 178.004 176.600 0.639 0.000 1.032 139 K CA 0.708 57.177 56.287 0.303 0.000 1.004 139 K CB 0.163 32.569 32.500 -0.156 0.000 0.804 139 K HN 0.166 nan 8.250 nan 0.000 0.496 140 A N -0.619 122.519 122.820 0.529 0.000 2.508 140 A HA 0.133 4.461 4.320 0.012 0.000 0.257 140 A C 1.460 179.135 177.584 0.151 0.000 1.226 140 A CA -0.165 52.028 52.037 0.261 0.000 0.947 140 A CB 0.135 19.197 19.000 0.103 0.000 1.079 140 A HN 0.001 nan 8.150 nan 0.000 0.531 141 K N 1.243 121.740 120.400 0.161 0.000 2.147 141 K HA -0.109 4.218 4.320 0.012 0.000 0.205 141 K C 0.576 177.230 176.600 0.089 0.000 1.049 141 K CA 1.720 58.069 56.287 0.103 0.000 0.936 141 K CB -0.130 32.418 32.500 0.080 0.000 0.722 141 K HN 0.352 nan 8.250 nan 0.000 0.446 142 D N -0.836 119.641 120.400 0.129 0.000 2.363 142 D HA 0.065 4.712 4.640 0.012 0.000 0.226 142 D C 0.789 177.100 176.300 0.018 0.000 1.020 142 D CA 1.019 55.078 54.000 0.099 0.000 0.892 142 D CB 0.176 41.078 40.800 0.171 0.000 0.900 142 D HN 0.431 nan 8.370 nan 0.000 0.531 143 G N 0.441 109.241 108.800 0.001 0.000 2.148 143 G HA2 -0.279 3.688 3.960 0.012 0.000 0.254 143 G HA3 -0.279 3.688 3.960 0.012 0.000 0.254 143 G C 0.130 174.927 174.900 -0.171 0.000 0.981 143 G CA 0.172 45.216 45.100 -0.094 0.000 0.670 143 G HN 0.347 nan 8.290 nan 0.000 0.528 144 L N -0.498 120.679 121.223 -0.077 0.000 2.388 144 L HA 0.829 5.176 4.340 0.012 0.000 0.264 144 L C 0.929 177.817 176.870 0.031 0.000 0.998 144 L CA -0.277 54.513 54.840 -0.084 0.000 0.817 144 L CB 2.372 44.355 42.059 -0.127 0.000 1.338 144 L HN 0.399 nan 8.230 nan 0.000 0.414 145 T N -2.502 111.976 114.554 -0.126 0.000 3.277 145 T HA 0.235 4.592 4.350 0.012 0.000 0.136 145 T C 1.235 175.915 174.700 -0.033 0.000 0.874 145 T CA -0.309 61.598 62.100 -0.323 0.000 0.823 145 T CB -0.365 67.816 68.868 -1.145 0.000 1.493 145 T HN 0.295 nan 8.240 nan 0.000 0.296 146 L N 1.543 122.681 121.223 -0.141 0.000 2.261 146 L HA 0.182 4.529 4.340 0.012 0.000 0.216 146 L C 2.394 179.263 176.870 -0.001 0.000 1.114 146 L CA 1.451 56.279 54.840 -0.020 0.000 0.777 146 L CB -0.492 41.511 42.059 -0.093 0.000 0.910 146 L HN 0.667 nan 8.230 nan 0.000 0.440 147 A N -2.669 120.132 122.820 -0.032 0.000 2.564 147 A HA 0.094 4.421 4.320 0.012 0.000 0.279 147 A C 0.399 178.004 177.584 0.036 0.000 1.232 147 A CA -0.392 51.629 52.037 -0.026 0.000 0.950 147 A CB -0.347 18.585 19.000 -0.114 0.000 1.138 147 A HN 0.220 nan 8.150 nan 0.000 0.526 148 H N 1.697 120.769 119.070 0.003 0.000 2.764 148 H HA 0.123 4.686 4.556 0.012 0.000 0.341 148 H C -1.530 173.830 175.328 0.054 0.000 1.072 148 H CA -1.011 55.059 56.048 0.037 0.000 1.444 148 H CB 1.465 31.280 29.762 0.087 0.000 1.458 148 H HN 0.112 nan 8.280 nan 0.000 0.572 149 P HA -0.158 nan 4.420 nan 0.000 0.216 149 P C 0.399 177.827 177.300 0.214 0.000 1.150 149 P CA 0.954 64.105 63.100 0.084 0.000 0.837 149 P CB 0.249 31.943 31.700 -0.011 0.000 0.786 150 D N 0.091 120.761 120.400 0.450 0.000 2.343 150 D HA -0.014 4.633 4.640 0.012 0.000 0.255 150 D C 1.173 177.564 176.300 0.152 0.000 1.187 150 D CA 0.004 54.155 54.000 0.252 0.000 0.875 150 D CB 0.912 41.839 40.800 0.211 0.000 1.136 150 D HN -0.002 nan 8.370 nan 0.000 0.469 151 Q N 3.178 123.036 119.800 0.097 0.000 2.226 151 Q HA -0.177 4.170 4.340 0.012 0.000 0.204 151 Q C 1.492 177.524 176.000 0.053 0.000 0.975 151 Q CA 1.474 57.322 55.803 0.074 0.000 0.866 151 Q CB 0.147 28.919 28.738 0.057 0.000 0.915 151 Q HN 0.619 nan 8.270 nan 0.000 0.440 152 A N 0.415 123.249 122.820 0.025 0.000 1.930 152 A HA -0.087 4.240 4.320 0.012 0.000 0.215 152 A C 1.848 179.419 177.584 -0.022 0.000 1.176 152 A CA 0.676 52.711 52.037 -0.002 0.000 0.632 152 A CB -0.274 18.709 19.000 -0.028 0.000 0.819 152 A HN 0.380 nan 8.150 nan 0.000 0.445 153 I N 0.235 120.766 120.570 -0.064 0.000 2.113 153 I HA -0.225 3.953 4.170 0.012 0.000 0.238 153 I C 2.524 178.734 176.117 0.156 0.000 1.070 153 I CA 1.494 62.749 61.300 -0.075 0.000 1.332 153 I CB -1.494 36.281 38.000 -0.374 0.000 1.044 153 I HN 0.368 nan 8.210 nan 0.000 0.402 154 R N 0.437 121.041 120.500 0.173 0.000 2.117 154 R HA -0.260 4.087 4.340 0.012 0.000 0.243 154 R C 2.223 178.629 176.300 0.177 0.000 1.143 154 R CA 1.632 57.864 56.100 0.220 0.000 0.968 154 R CB -0.483 29.910 30.300 0.154 0.000 0.863 154 R HN 0.366 nan 8.270 nan 0.000 0.444 155 Q N 0.477 120.344 119.800 0.111 0.000 2.172 155 Q HA -0.116 4.231 4.340 0.012 0.000 0.200 155 Q C 1.661 177.696 176.000 0.058 0.000 0.964 155 Q CA 1.305 57.151 55.803 0.072 0.000 0.855 155 Q CB -0.258 28.510 28.738 0.050 0.000 0.918 155 Q HN 0.358 nan 8.270 nan 0.000 0.444 156 F N -0.948 118.914 119.950 -0.146 0.000 2.051 156 F HA -0.198 4.336 4.527 0.012 0.000 0.296 156 F C 1.363 177.011 175.800 -0.254 0.000 1.122 156 F CA 1.913 59.733 58.000 -0.299 0.000 1.201 156 F CB -0.541 38.140 39.000 -0.532 0.000 0.978 156 F HN 0.171 nan 8.300 nan 0.000 0.472 157 W N 0.696 122.017 121.300 0.034 0.000 2.325 157 W HA -0.198 4.470 4.660 0.013 0.000 0.299 157 W C 2.341 178.789 176.519 -0.119 0.000 1.215 157 W CA 1.055 58.354 57.345 -0.076 0.000 1.244 157 W CB -0.618 28.857 29.460 0.024 0.000 1.140 157 W HN 0.084 nan 8.180 nan 0.000 0.523 158 I N 0.183 120.823 120.570 0.118 0.000 2.179 158 I HA -0.307 3.870 4.170 0.012 0.000 0.242 158 I C 1.978 178.070 176.117 -0.042 0.000 1.088 158 I CA 1.469 62.776 61.300 0.012 0.000 1.357 158 I CB -0.558 37.447 38.000 0.008 0.000 1.051 158 I HN -0.111 nan 8.210 nan 0.000 0.409 159 D N -0.512 119.846 120.400 -0.070 0.000 2.144 159 D HA -0.238 4.409 4.640 0.012 0.000 0.199 159 D C 1.949 178.201 176.300 -0.080 0.000 0.984 159 D CA 1.268 55.215 54.000 -0.088 0.000 0.834 159 D CB -0.476 40.251 40.800 -0.121 0.000 0.955 159 D HN 0.501 nan 8.370 nan 0.000 0.465 160 H N -0.171 118.732 119.070 -0.278 0.000 2.321 160 H HA -0.114 4.450 4.556 0.012 0.000 0.300 160 H C 1.845 177.129 175.328 -0.074 0.000 1.087 160 H CA 1.309 57.221 56.048 -0.228 0.000 1.319 160 H CB 0.121 29.703 29.762 -0.299 0.000 1.379 160 H HN 0.128 nan 8.280 nan 0.000 0.501 161 C N 0.604 119.790 119.300 -0.190 0.000 2.440 161 C HA -0.085 4.382 4.460 0.012 0.000 0.278 161 C C 2.871 177.782 174.990 -0.130 0.000 1.295 161 C CA 0.548 59.424 59.018 -0.236 0.000 1.738 161 C CB -0.857 26.769 27.740 -0.191 0.000 1.987 161 C HN 0.549 nan 8.230 nan 0.000 0.492 162 I N 1.543 122.062 120.570 -0.084 0.000 2.202 162 I HA -0.188 3.989 4.170 0.012 0.000 0.242 162 I C 2.833 178.941 176.117 -0.014 0.000 1.091 162 I CA 1.586 62.864 61.300 -0.038 0.000 1.368 162 I CB -0.773 37.211 38.000 -0.027 0.000 1.058 162 I HN 0.251 nan 8.210 nan 0.000 0.410 163 A N 0.456 123.275 122.820 -0.001 0.000 1.948 163 A HA -0.232 4.095 4.320 0.012 0.000 0.220 163 A C 2.490 180.096 177.584 0.038 0.000 1.177 163 A CA 2.459 54.519 52.037 0.038 0.000 0.636 163 A CB -0.742 18.324 19.000 0.109 0.000 0.815 163 A HN 0.426 nan 8.150 nan 0.000 0.449 164 S N -0.690 115.031 115.700 0.036 0.000 2.387 164 S HA -0.112 4.365 4.470 0.012 0.000 0.226 164 S C 2.020 176.665 174.600 0.074 0.000 1.026 164 S CA 1.147 59.445 58.200 0.164 0.000 0.972 164 S CB -0.287 62.942 63.200 0.049 0.000 0.814 164 S HN 0.628 nan 8.310 nan 0.000 0.477 165 R N 1.287 121.806 120.500 0.031 0.000 2.091 165 R HA -0.031 4.316 4.340 0.012 0.000 0.238 165 R C 2.159 178.446 176.300 -0.023 0.000 1.136 165 R CA 0.994 57.116 56.100 0.037 0.000 0.959 165 R CB -0.199 30.149 30.300 0.081 0.000 0.856 165 R HN 0.163 nan 8.270 nan 0.000 0.437 166 K N 0.847 121.225 120.400 -0.038 0.000 2.057 166 K HA -0.085 4.242 4.320 0.012 0.000 0.207 166 K C 2.055 178.572 176.600 -0.138 0.000 1.049 166 K CA 1.242 57.496 56.287 -0.054 0.000 0.931 166 K CB -0.294 32.182 32.500 -0.041 0.000 0.714 166 K HN 0.257 nan 8.250 nan 0.000 0.440 167 I N 0.211 120.610 120.570 -0.284 0.000 2.252 167 I HA -0.182 3.995 4.170 0.012 0.000 0.245 167 I C 2.378 177.953 176.117 -0.902 0.000 1.102 167 I CA 1.350 62.282 61.300 -0.613 0.000 1.385 167 I CB -0.635 36.753 38.000 -1.020 0.000 1.064 167 I HN 0.198 nan 8.210 nan 0.000 0.414 168 G N 0.274 108.668 108.800 -0.678 0.000 2.440 168 G HA2 -0.299 3.668 3.960 0.012 0.000 0.218 168 G HA3 -0.299 3.668 3.960 0.012 0.000 0.218 168 G C 1.544 176.348 174.900 -0.160 0.000 1.154 168 G CA 0.867 45.700 45.100 -0.445 0.000 0.767 168 G HN 0.473 nan 8.290 nan 0.000 0.552 169 E N -0.705 119.456 120.200 -0.065 0.000 2.077 169 E HA -0.216 4.141 4.350 0.012 0.000 0.193 169 E C 2.069 178.679 176.600 0.018 0.000 0.989 169 E CA 0.891 57.323 56.400 0.054 0.000 0.800 169 E CB -0.321 29.427 29.700 0.081 0.000 0.746 169 E HN 0.486 nan 8.360 nan 0.000 0.452 170 Y N 0.641 120.855 120.300 -0.144 0.000 2.128 170 Y HA -0.269 4.289 4.550 0.012 0.000 0.284 170 Y C 1.829 177.781 175.900 0.086 0.000 1.154 170 Y CA 1.779 59.831 58.100 -0.081 0.000 1.149 170 Y CB -0.537 37.867 38.460 -0.093 0.000 0.976 170 Y HN 0.068 nan 8.280 nan 0.000 0.505 171 F N 0.190 120.010 119.950 -0.216 0.000 2.069 171 F HA -0.095 4.439 4.527 0.012 0.000 0.298 171 F C 2.759 178.453 175.800 -0.177 0.000 1.113 171 F CA 1.157 59.008 58.000 -0.249 0.000 1.214 171 F CB -1.591 37.337 39.000 -0.120 0.000 0.978 171 F HN 0.155 nan 8.300 nan 0.000 0.474 172 G N -0.372 108.508 108.800 0.133 0.000 2.421 172 G HA2 -0.325 3.642 3.960 0.012 0.000 0.216 172 G HA3 -0.325 3.642 3.960 0.012 0.000 0.216 172 G C 1.694 176.615 174.900 0.036 0.000 1.171 172 G CA 1.173 46.351 45.100 0.131 0.000 0.775 172 G HN 0.328 nan 8.290 nan 0.000 0.543 173 K N 0.632 120.891 120.400 -0.236 0.000 2.057 173 K HA -0.071 4.256 4.320 0.012 0.000 0.207 173 K C 2.228 178.677 176.600 -0.252 0.000 1.049 173 K CA 1.571 57.526 56.287 -0.554 0.000 0.931 173 K CB -0.186 31.797 32.500 -0.862 0.000 0.714 173 K HN 0.198 nan 8.250 nan 0.000 0.440 174 E N 0.254 120.310 120.200 -0.240 0.000 2.076 174 E HA -0.025 4.332 4.350 0.012 0.000 0.190 174 E C 1.875 178.400 176.600 -0.125 0.000 0.979 174 E CA 1.058 57.331 56.400 -0.212 0.000 0.807 174 E CB 0.014 29.483 29.700 -0.385 0.000 0.761 174 E HN 0.384 nan 8.360 nan 0.000 0.454 175 L N 0.323 121.488 121.223 -0.097 0.000 2.592 175 L HA 0.092 4.440 4.340 0.012 0.000 0.227 175 L C 0.114 176.972 176.870 -0.019 0.000 1.127 175 L CA 0.129 54.933 54.840 -0.060 0.000 0.884 175 L CB -0.120 41.900 42.059 -0.065 0.000 1.065 175 L HN 0.039 nan 8.230 nan 0.000 0.457 176 E N 0.055 120.262 120.200 0.010 0.000 2.586 176 E HA -0.241 4.116 4.350 0.012 0.000 0.259 176 E C 0.299 176.929 176.600 0.051 0.000 1.107 176 E CA 0.775 57.205 56.400 0.049 0.000 0.754 176 E CB -1.435 28.281 29.700 0.026 0.000 1.335 176 E HN 0.343 nan 8.360 nan 0.000 0.411 177 T N -0.312 114.278 114.554 0.060 0.000 3.071 177 T HA 0.434 4.791 4.350 0.012 0.000 0.311 177 T C -2.888 171.868 174.700 0.092 0.000 1.042 177 T CA -2.034 60.101 62.100 0.058 0.000 1.028 177 T CB 1.567 70.452 68.868 0.028 0.000 1.068 177 T HN -0.241 nan 8.240 nan 0.000 0.451 178 P HA 0.209 nan 4.420 nan 0.000 0.265 178 P C -0.321 177.050 177.300 0.118 0.000 1.193 178 P CA -0.399 62.769 63.100 0.113 0.000 0.765 178 P CB 0.228 31.971 31.700 0.072 0.000 0.823 179 C N 5.354 124.742 119.300 0.148 0.000 2.388 179 C HA 0.513 4.980 4.460 0.012 0.000 0.362 179 C C -0.147 174.925 174.990 0.137 0.000 1.266 179 C CA -0.765 58.357 59.018 0.173 0.000 2.028 179 C CB -0.874 27.008 27.740 0.238 0.000 2.440 179 C HN 0.493 nan 8.230 nan 0.000 0.547 180 L N 6.312 127.618 121.223 0.138 0.000 2.283 180 L HA 0.395 4.743 4.340 0.012 0.000 0.287 180 L C 0.382 177.332 176.870 0.133 0.000 1.073 180 L CA 0.832 55.740 54.840 0.113 0.000 0.822 180 L CB 0.904 43.020 42.059 0.096 0.000 1.186 180 L HN 0.873 nan 8.230 nan 0.000 0.436 181 T N 4.407 119.028 114.554 0.112 0.000 2.762 181 T HA 0.272 4.630 4.350 0.012 0.000 0.303 181 T C -0.127 174.609 174.700 0.059 0.000 0.977 181 T CA -0.328 61.836 62.100 0.106 0.000 0.961 181 T CB -0.015 68.929 68.868 0.128 0.000 0.944 181 T HN 0.596 nan 8.240 nan 0.000 0.481 182 N N 3.354 122.061 118.700 0.012 0.000 2.421 182 N HA 0.389 5.136 4.740 0.012 0.000 0.285 182 N C -0.776 174.719 175.510 -0.026 0.000 1.027 182 N CA -0.700 52.347 53.050 -0.004 0.000 0.918 182 N CB 0.630 39.114 38.487 -0.004 0.000 1.152 182 N HN 0.479 nan 8.380 nan 0.000 0.485 183 I N 2.714 123.283 120.570 -0.003 0.000 2.328 183 I HA 0.269 4.446 4.170 0.012 0.000 0.287 183 I C -0.944 175.199 176.117 0.044 0.000 1.012 183 I CA -0.803 60.491 61.300 -0.011 0.000 1.195 183 I CB 0.631 38.619 38.000 -0.019 0.000 1.350 183 I HN 0.534 nan 8.210 nan 0.000 0.464 184 W N 9.647 130.909 121.300 -0.062 0.000 2.475 184 W HA 0.661 5.327 4.660 0.011 0.000 0.317 184 W C -0.801 175.725 176.519 0.011 0.000 1.046 184 W CA -1.015 56.323 57.345 -0.011 0.000 1.215 184 W CB 1.049 30.537 29.460 0.048 0.000 1.335 184 W HN 0.349 nan 8.180 nan 0.000 0.471 185 I N 5.838 125.861 120.570 -0.911 0.000 2.562 185 I HA 0.626 4.803 4.170 0.012 0.000 0.301 185 I C -1.818 173.435 176.117 -1.441 0.000 1.003 185 I CA -2.651 58.055 61.300 -0.990 0.000 1.127 185 I CB 2.567 40.252 38.000 -0.524 0.000 1.304 185 I HN 0.291 nan 8.210 nan 0.000 0.446 186 P HA 0.085 nan 4.420 nan 0.000 0.251 186 P C -0.413 176.611 177.300 -0.459 0.000 1.223 186 P CA 0.095 62.698 63.100 -0.828 0.000 0.796 186 P CB -0.097 31.292 31.700 -0.519 0.000 1.068 187 D N 1.028 121.155 120.400 -0.455 0.000 2.662 187 D HA 0.281 4.929 4.640 0.012 0.000 0.233 187 D C 1.292 177.385 176.300 -0.345 0.000 1.129 187 D CA 1.485 55.268 54.000 -0.362 0.000 0.851 187 D CB 0.018 40.616 40.800 -0.338 0.000 1.152 187 D HN 0.247 nan 8.370 nan 0.000 0.507 188 G N 0.680 109.266 108.800 -0.356 0.000 2.450 188 G HA2 0.433 4.400 3.960 0.012 0.000 0.273 188 G HA3 0.433 4.400 3.960 0.012 0.000 0.273 188 G C -1.865 172.728 174.900 -0.512 0.000 1.221 188 G CA -0.824 44.079 45.100 -0.328 0.000 0.900 188 G HN 0.326 nan 8.290 nan 0.000 0.483 189 Y N 0.227 120.633 120.300 0.175 0.000 2.477 189 Y HA 0.537 5.094 4.550 0.012 0.000 0.347 189 Y C 1.374 177.328 175.900 0.091 0.000 0.981 189 Y CA -0.839 57.330 58.100 0.114 0.000 1.033 189 Y CB 2.745 41.264 38.460 0.100 0.000 1.245 189 Y HN 0.558 nan 8.280 nan 0.000 0.455 190 K N 0.439 120.963 120.400 0.208 0.000 2.063 190 K HA -0.173 4.154 4.320 0.012 0.000 0.208 190 K C 0.037 176.711 176.600 0.123 0.000 1.048 190 K CA 1.751 58.118 56.287 0.133 0.000 0.928 190 K CB 0.119 32.673 32.500 0.089 0.000 0.713 190 K HN 0.698 nan 8.250 nan 0.000 0.442 191 D N -1.187 119.289 120.400 0.127 0.000 2.525 191 D HA 0.141 4.788 4.640 0.012 0.000 0.249 191 D C -1.033 175.286 176.300 0.032 0.000 1.072 191 D CA -0.317 53.717 54.000 0.056 0.000 1.067 191 D CB 1.714 42.525 40.800 0.018 0.000 1.282 191 D HN -0.122 nan 8.370 nan 0.000 0.587 192 T N 3.040 117.581 114.554 -0.020 0.000 2.793 192 T HA 0.216 4.573 4.350 0.012 0.000 0.289 192 T C -1.833 172.767 174.700 -0.168 0.000 0.956 192 T CA -0.788 61.275 62.100 -0.063 0.000 1.177 192 T CB 0.410 69.242 68.868 -0.059 0.000 0.897 192 T HN 0.228 nan 8.240 nan 0.000 0.533 193 P HA 0.191 nan 4.420 nan 0.000 0.272 193 P C 0.406 177.506 177.300 -0.333 0.000 1.230 193 P CA -0.519 62.300 63.100 -0.470 0.000 0.788 193 P CB 0.746 32.050 31.700 -0.660 0.000 0.949 194 S N -1.835 113.667 115.700 -0.331 0.000 2.539 194 S HA 0.165 4.642 4.470 0.012 0.000 0.221 194 S C 0.106 174.589 174.600 -0.194 0.000 0.987 194 S CA -0.178 57.892 58.200 -0.216 0.000 0.929 194 S CB -0.114 62.981 63.200 -0.174 0.000 0.832 194 S HN 0.540 nan 8.310 nan 0.000 0.492 195 D N 0.425 120.674 120.400 -0.252 0.000 2.764 195 D HA 0.346 4.994 4.640 0.012 0.000 0.227 195 D C 0.191 176.333 176.300 -0.263 0.000 1.347 195 D CA -0.412 53.477 54.000 -0.186 0.000 0.953 195 D CB 1.394 42.119 40.800 -0.125 0.000 1.476 195 D HN -0.046 nan 8.370 nan 0.000 0.585 196 R N 2.383 122.754 120.500 -0.214 0.000 2.265 196 R HA 0.146 4.493 4.340 0.012 0.000 0.194 196 R C 1.588 177.912 176.300 0.040 0.000 0.931 196 R CA -0.034 55.950 56.100 -0.193 0.000 1.032 196 R CB 0.539 30.789 30.300 -0.083 0.000 0.980 196 R HN 0.307 nan 8.270 nan 0.000 0.497 197 L N 0.429 121.662 121.223 0.016 0.000 2.102 197 L HA -0.019 4.328 4.340 0.012 0.000 0.202 197 L C 1.860 178.765 176.870 0.058 0.000 1.076 197 L CA 1.808 56.681 54.840 0.056 0.000 0.761 197 L CB -0.334 41.750 42.059 0.042 0.000 0.921 197 L HN -0.018 nan 8.230 nan 0.000 0.444 198 T N 0.703 115.278 114.554 0.035 0.000 2.684 198 T HA -0.096 4.262 4.350 0.012 0.000 0.267 198 T C -0.620 174.111 174.700 0.050 0.000 1.036 198 T CA 1.765 63.889 62.100 0.041 0.000 1.148 198 T CB -1.397 67.486 68.868 0.025 0.000 0.863 198 T HN 0.309 nan 8.240 nan 0.000 0.436 199 P HA -0.034 nan 4.420 nan 0.000 0.215 199 P C 1.541 178.826 177.300 -0.026 0.000 1.157 199 P CA 1.193 64.326 63.100 0.055 0.000 0.868 199 P CB -0.076 31.715 31.700 0.152 0.000 0.788 200 R N -0.028 120.456 120.500 -0.026 0.000 2.096 200 R HA -0.186 4.161 4.340 0.012 0.000 0.240 200 R C 2.395 178.683 176.300 -0.020 0.000 1.139 200 R CA 1.900 57.892 56.100 -0.180 0.000 0.952 200 R CB -0.595 29.666 30.300 -0.065 0.000 0.854 200 R HN 0.127 nan 8.270 nan 0.000 0.436 201 K N 0.579 121.027 120.400 0.080 0.000 2.074 201 K HA -0.180 4.147 4.320 0.012 0.000 0.209 201 K C 2.068 178.727 176.600 0.099 0.000 1.048 201 K CA 1.542 57.902 56.287 0.122 0.000 0.926 201 K CB 0.055 32.611 32.500 0.094 0.000 0.713 201 K HN 0.091 nan 8.250 nan 0.000 0.444 202 R N 0.027 120.557 120.500 0.050 0.000 2.075 202 R HA -0.113 4.235 4.340 0.012 0.000 0.232 202 R C 2.317 178.633 176.300 0.027 0.000 1.126 202 R CA 1.142 57.269 56.100 0.044 0.000 0.963 202 R CB -0.568 29.754 30.300 0.036 0.000 0.858 202 R HN 0.193 nan 8.270 nan 0.000 0.435 203 L N 2.087 123.284 121.223 -0.044 0.000 1.990 203 L HA -0.247 4.101 4.340 0.012 0.000 0.213 203 L C 2.287 179.201 176.870 0.073 0.000 1.072 203 L CA 1.925 56.711 54.840 -0.092 0.000 0.755 203 L CB -0.695 41.133 42.059 -0.385 0.000 0.889 203 L HN 0.035 nan 8.230 nan 0.000 0.432 204 K N -0.586 119.979 120.400 0.275 0.000 2.020 204 K HA -0.277 4.051 4.320 0.012 0.000 0.212 204 K C 2.012 178.769 176.600 0.263 0.000 1.050 204 K CA 2.245 58.772 56.287 0.401 0.000 0.929 204 K CB -0.220 32.555 32.500 0.457 0.000 0.714 204 K HN 0.475 nan 8.250 nan 0.000 0.443 205 E N -0.047 120.260 120.200 0.178 0.000 2.058 205 E HA -0.172 4.185 4.350 0.012 0.000 0.194 205 E C 2.104 178.756 176.600 0.086 0.000 0.997 205 E CA 1.849 58.326 56.400 0.128 0.000 0.801 205 E CB -0.028 29.731 29.700 0.099 0.000 0.746 205 E HN 0.252 nan 8.360 nan 0.000 0.450 206 S N 0.592 116.322 115.700 0.049 0.000 2.365 206 S HA -0.173 4.304 4.470 0.012 0.000 0.225 206 S C 1.978 176.536 174.600 -0.069 0.000 1.039 206 S CA 1.017 59.216 58.200 -0.001 0.000 1.033 206 S CB -0.271 62.923 63.200 -0.011 0.000 0.887 206 S HN 0.178 nan 8.310 nan 0.000 0.447 207 L N 1.213 122.383 121.223 -0.088 0.000 2.056 207 L HA -0.143 4.204 4.340 0.012 0.000 0.207 207 L C 2.211 179.055 176.870 -0.045 0.000 1.078 207 L CA 1.043 55.737 54.840 -0.243 0.000 0.749 207 L CB -0.758 41.093 42.059 -0.347 0.000 0.901 207 L HN 0.163 nan 8.230 nan 0.000 0.433 208 D N 0.091 120.623 120.400 0.220 0.000 2.126 208 D HA -0.253 4.394 4.640 0.012 0.000 0.190 208 D C 2.294 178.669 176.300 0.125 0.000 1.001 208 D CA 1.409 55.563 54.000 0.255 0.000 0.841 208 D CB -0.204 40.721 40.800 0.207 0.000 0.949 208 D HN 0.354 nan 8.370 nan 0.000 0.446 209 Q N -0.330 119.499 119.800 0.048 0.000 2.124 209 Q HA -0.075 4.273 4.340 0.012 0.000 0.202 209 Q C 2.454 178.427 176.000 -0.045 0.000 0.977 209 Q CA 0.730 56.542 55.803 0.014 0.000 0.850 209 Q CB -0.022 28.722 28.738 0.010 0.000 0.901 209 Q HN 0.387 nan 8.270 nan 0.000 0.429 210 I N -0.485 119.975 120.570 -0.184 0.000 2.252 210 I HA -0.216 3.961 4.170 0.012 0.000 0.245 210 I C 0.970 176.951 176.117 -0.227 0.000 1.102 210 I CA 0.970 62.083 61.300 -0.311 0.000 1.385 210 I CB -0.064 37.575 38.000 -0.601 0.000 1.064 210 I HN 0.143 nan 8.210 nan 0.000 0.414 211 F N 0.796 120.800 119.950 0.090 0.000 2.692 211 F HA 0.308 4.842 4.527 0.013 0.000 0.303 211 F C 2.151 177.993 175.800 0.071 0.000 1.114 211 F CA -0.145 57.908 58.000 0.089 0.000 1.361 211 F CB -1.212 37.867 39.000 0.132 0.000 1.063 211 F HN -0.077 nan 8.300 nan 0.000 0.550 212 A N 0.692 123.620 122.820 0.180 0.000 1.883 212 A HA 0.090 4.418 4.320 0.012 0.000 0.217 212 A C 1.745 179.395 177.584 0.111 0.000 1.186 212 A CA 1.235 53.349 52.037 0.128 0.000 0.624 212 A CB -0.986 18.063 19.000 0.082 0.000 0.822 212 A HN 0.222 nan 8.150 nan 0.000 0.444 213 A N 0.997 123.879 122.820 0.103 0.000 2.409 213 A HA 0.480 4.807 4.320 0.012 0.000 0.267 213 A C -0.263 177.381 177.584 0.099 0.000 1.127 213 A CA -0.522 51.566 52.037 0.085 0.000 0.795 213 A CB 0.139 19.179 19.000 0.067 0.000 1.061 213 A HN 0.369 nan 8.150 nan 0.000 0.502 214 E N 1.679 121.924 120.200 0.075 0.000 2.338 214 E HA 0.381 4.738 4.350 0.012 0.000 0.272 214 E C -0.493 176.146 176.600 0.064 0.000 1.029 214 E CA 0.300 56.737 56.400 0.062 0.000 0.872 214 E CB 0.948 30.671 29.700 0.038 0.000 1.015 214 E HN 0.517 nan 8.360 nan 0.000 0.417 215 I N 2.270 122.877 120.570 0.062 0.000 2.545 215 I HA 0.149 4.326 4.170 0.012 0.000 0.292 215 I C 0.386 176.522 176.117 0.031 0.000 1.040 215 I CA -1.158 60.186 61.300 0.073 0.000 1.068 215 I CB 1.713 39.773 38.000 0.100 0.000 1.251 215 I HN 0.260 nan 8.210 nan 0.000 0.424 216 N N 4.859 123.562 118.700 0.005 0.000 2.412 216 N HA -0.070 4.677 4.740 0.012 0.000 0.254 216 N C 0.712 176.137 175.510 -0.141 0.000 1.232 216 N CA 0.357 53.329 53.050 -0.131 0.000 0.880 216 N CB 0.828 39.118 38.487 -0.328 0.000 1.076 216 N HN 0.698 nan 8.380 nan 0.000 0.458 217 E N 2.116 122.238 120.200 -0.130 0.000 2.445 217 E HA 0.121 4.478 4.350 0.012 0.000 0.189 217 E C 0.644 177.186 176.600 -0.097 0.000 1.069 217 E CA -0.032 56.321 56.400 -0.077 0.000 0.871 217 E CB 0.041 29.712 29.700 -0.049 0.000 0.991 217 E HN 0.542 nan 8.360 nan 0.000 0.481 218 A N 0.444 123.126 122.820 -0.230 0.000 2.072 218 A HA 0.012 4.339 4.320 0.012 0.000 0.216 218 A C 0.961 178.532 177.584 -0.023 0.000 1.156 218 A CA 0.470 52.382 52.037 -0.208 0.000 0.701 218 A CB -0.268 18.500 19.000 -0.388 0.000 0.816 218 A HN 0.278 nan 8.150 nan 0.000 0.458 219 Y N -1.062 119.252 120.300 0.023 0.000 2.559 219 Y HA 0.305 4.862 4.550 0.013 0.000 0.279 219 Y C 0.931 176.853 175.900 0.036 0.000 1.117 219 Y CA -0.512 57.606 58.100 0.030 0.000 1.263 219 Y CB 0.141 38.620 38.460 0.031 0.000 1.230 219 Y HN 0.289 nan 8.280 nan 0.000 0.528 220 N N -0.084 118.717 118.700 0.168 0.000 2.308 220 N HA 0.446 5.194 4.740 0.012 0.000 0.283 220 N C -2.076 173.473 175.510 0.066 0.000 1.105 220 N CA -0.213 52.906 53.050 0.115 0.000 0.840 220 N CB 1.799 40.353 38.487 0.112 0.000 1.633 220 N HN 0.002 nan 8.380 nan 0.000 0.476 221 L N 1.526 122.784 121.223 0.059 0.000 2.370 221 L HA 0.521 4.868 4.340 0.012 0.000 0.266 221 L C -0.632 176.257 176.870 0.031 0.000 1.002 221 L CA -0.902 53.954 54.840 0.026 0.000 0.818 221 L CB 2.186 44.257 42.059 0.021 0.000 1.325 221 L HN 0.401 nan 8.230 nan 0.000 0.418 222 D N 1.498 121.890 120.400 -0.013 0.000 2.198 222 D HA 0.686 5.333 4.640 0.012 0.000 0.247 222 D C -0.726 175.559 176.300 -0.025 0.000 1.010 222 D CA -0.214 53.788 54.000 0.004 0.000 0.880 222 D CB 2.586 43.347 40.800 -0.064 0.000 1.209 222 D HN 0.556 nan 8.370 nan 0.000 0.451 223 A N 0.862 123.693 122.820 0.019 0.000 2.475 223 A HA 0.603 4.931 4.320 0.012 0.000 0.301 223 A C -0.641 176.931 177.584 -0.020 0.000 1.059 223 A CA -0.751 51.275 52.037 -0.017 0.000 0.710 223 A CB 1.566 20.540 19.000 -0.043 0.000 1.288 223 A HN 0.333 nan 8.150 nan 0.000 0.408 224 V N -0.529 119.333 119.914 -0.088 0.000 2.459 224 V HA 0.756 4.883 4.120 0.012 0.000 0.295 224 V C -0.243 175.598 176.094 -0.422 0.000 1.029 224 V CA -0.560 61.557 62.300 -0.304 0.000 0.874 224 V CB 1.418 33.007 31.823 -0.389 0.000 0.985 224 V HN 0.943 nan 8.190 nan 0.000 0.438 225 E N 3.450 123.394 120.200 -0.426 0.000 2.145 225 E HA 0.507 4.864 4.350 0.012 0.000 0.262 225 E C 0.048 176.674 176.600 0.044 0.000 0.883 225 E CA -0.366 55.931 56.400 -0.170 0.000 0.748 225 E CB 1.626 31.286 29.700 -0.066 0.000 1.140 225 E HN 1.055 nan 8.360 nan 0.000 0.417 226 S N 4.120 119.961 115.700 0.235 0.000 2.645 226 S HA 0.441 4.918 4.470 0.012 0.000 0.266 226 S C -0.136 174.765 174.600 0.501 0.000 1.258 226 S CA -0.640 57.901 58.200 0.569 0.000 0.990 226 S CB 1.492 65.074 63.200 0.636 0.000 0.967 226 S HN 0.529 nan 8.310 nan 0.000 0.556 227 K N 0.034 120.638 120.400 0.340 0.000 2.523 227 K HA 0.413 4.740 4.320 0.012 0.000 0.257 227 K C -0.025 176.539 176.600 -0.059 0.000 0.932 227 K CA -0.786 55.508 56.287 0.011 0.000 0.812 227 K CB 1.656 34.098 32.500 -0.097 0.000 1.326 227 K HN 0.507 nan 8.250 nan 0.000 0.433 228 L N 4.127 125.254 121.223 -0.159 0.000 2.102 228 L HA 0.352 4.699 4.340 0.012 0.000 0.202 228 L C -0.197 176.732 176.870 0.099 0.000 1.076 228 L CA 1.395 56.219 54.840 -0.027 0.000 0.761 228 L CB 0.015 42.032 42.059 -0.070 0.000 0.921 228 L HN 0.614 nan 8.230 nan 0.000 0.444 229 F N -1.809 118.058 119.950 -0.140 0.000 2.678 229 F HA 0.753 5.287 4.527 0.011 0.000 0.308 229 F C -0.410 175.369 175.800 -0.035 0.000 1.118 229 F CA -0.660 57.297 58.000 -0.072 0.000 0.959 229 F CB 0.432 39.404 39.000 -0.047 0.000 1.305 229 F HN -0.031 nan 8.300 nan 0.000 0.443 230 G N 1.758 110.494 108.800 -0.107 0.000 2.569 230 G HA2 0.625 4.592 3.960 0.012 0.000 0.300 230 G HA3 0.625 4.592 3.960 0.012 0.000 0.300 230 G C -1.630 173.307 174.900 0.061 0.000 1.269 230 G CA -1.226 43.800 45.100 -0.124 0.000 0.959 230 G HN 0.634 nan 8.290 nan 0.000 0.478 231 I N 1.353 121.943 120.570 0.033 0.000 2.662 231 I HA 0.314 4.491 4.170 0.012 0.000 0.285 231 I C 1.556 177.693 176.117 0.034 0.000 1.161 231 I CA 1.412 62.715 61.300 0.005 0.000 1.415 231 I CB 0.516 38.443 38.000 -0.121 0.000 1.385 231 I HN 1.132 nan 8.210 nan 0.000 0.552 232 G N 4.301 113.128 108.800 0.045 0.000 2.199 232 G HA2 -0.249 3.719 3.960 0.012 0.000 0.254 232 G HA3 -0.249 3.719 3.960 0.012 0.000 0.254 232 G C 0.455 175.388 174.900 0.054 0.000 0.982 232 G CA 0.305 45.430 45.100 0.041 0.000 0.632 232 G HN 0.876 nan 8.290 nan 0.000 0.529 233 S N 0.076 115.823 115.700 0.079 0.000 2.558 233 S HA 0.519 4.996 4.470 0.012 0.000 0.238 233 S C 0.912 175.607 174.600 0.158 0.000 1.183 233 S CA 0.233 58.480 58.200 0.079 0.000 1.185 233 S CB 0.701 63.909 63.200 0.014 0.000 1.003 233 S HN 0.439 nan 8.310 nan 0.000 0.478 234 E N 1.444 121.747 120.200 0.171 0.000 2.122 234 E HA 0.009 4.366 4.350 0.012 0.000 0.190 234 E C 0.909 177.587 176.600 0.131 0.000 0.977 234 E CA 0.752 57.272 56.400 0.199 0.000 0.820 234 E CB -0.198 29.567 29.700 0.108 0.000 0.770 234 E HN 0.569 nan 8.360 nan 0.000 0.462 235 S N -0.471 115.316 115.700 0.144 0.000 2.517 235 S HA 0.078 4.555 4.470 0.012 0.000 0.214 235 S C -0.225 174.522 174.600 0.244 0.000 0.991 235 S CA -0.181 58.099 58.200 0.132 0.000 0.906 235 S CB 0.130 63.397 63.200 0.111 0.000 0.789 235 S HN 0.325 nan 8.310 nan 0.000 0.513 236 Y N 0.820 121.180 120.300 0.100 0.000 2.337 236 Y HA 0.424 4.981 4.550 0.012 0.000 0.318 236 Y C -1.532 174.412 175.900 0.073 0.000 1.258 236 Y CA -1.379 56.782 58.100 0.101 0.000 1.132 236 Y CB 0.809 39.352 38.460 0.138 0.000 1.307 236 Y HN -0.067 nan 8.280 nan 0.000 0.428 237 V N 5.306 124.915 119.914 -0.508 0.000 2.680 237 V HA 0.573 4.701 4.120 0.012 0.000 0.309 237 V C -0.201 175.320 176.094 -0.955 0.000 1.052 237 V CA -0.237 61.718 62.300 -0.574 0.000 0.908 237 V CB 1.331 33.017 31.823 -0.229 0.000 1.001 237 V HN 0.788 nan 8.190 nan 0.000 0.431 238 V N 4.196 123.638 119.914 -0.785 0.000 2.261 238 V HA 0.032 4.160 4.120 0.012 0.000 0.246 238 V C 1.968 177.679 176.094 -0.637 0.000 1.047 238 V CA 2.239 64.138 62.300 -0.669 0.000 1.015 238 V CB -0.844 30.732 31.823 -0.412 0.000 0.642 238 V HN 1.120 nan 8.190 nan 0.000 0.446 239 G N 1.532 110.013 108.800 -0.531 0.000 3.209 239 G HA2 0.333 4.300 3.960 0.012 0.000 0.274 239 G HA3 0.333 4.300 3.960 0.012 0.000 0.274 239 G C 0.396 175.101 174.900 -0.325 0.000 0.850 239 G CA 0.458 45.145 45.100 -0.689 0.000 1.907 239 G HN 0.556 nan 8.290 nan 0.000 0.591 240 S N 0.367 115.930 115.700 -0.229 0.000 2.617 240 S HA 0.056 4.533 4.470 0.012 0.000 0.259 240 S C 1.341 176.089 174.600 0.247 0.000 1.301 240 S CA -0.073 58.159 58.200 0.053 0.000 0.984 240 S CB 0.954 64.198 63.200 0.074 0.000 0.954 240 S HN 0.546 nan 8.310 nan 0.000 0.572 241 H N 0.933 120.144 119.070 0.236 0.000 2.293 241 H HA -0.047 4.516 4.556 0.011 0.000 0.300 241 H C 1.725 177.211 175.328 0.265 0.000 1.082 241 H CA 2.550 58.793 56.048 0.325 0.000 1.308 241 H CB -0.538 29.461 29.762 0.396 0.000 1.375 241 H HN 0.804 nan 8.280 nan 0.000 0.495 242 E N -0.400 119.888 120.200 0.147 0.000 2.110 242 E HA -0.116 4.242 4.350 0.012 0.000 0.193 242 E C 2.042 178.683 176.600 0.069 0.000 0.988 242 E CA 1.134 57.558 56.400 0.041 0.000 0.804 242 E CB -0.541 29.211 29.700 0.088 0.000 0.745 242 E HN 0.508 nan 8.360 nan 0.000 0.458 243 F N -0.140 119.797 119.950 -0.023 0.000 2.031 243 F HA -0.259 4.276 4.527 0.013 0.000 0.295 243 F C 1.760 177.570 175.800 0.016 0.000 1.133 243 F CA 1.480 59.437 58.000 -0.071 0.000 1.188 243 F CB -0.318 38.536 39.000 -0.242 0.000 0.974 243 F HN 0.003 nan 8.300 nan 0.000 0.473 244 Y N 0.290 120.762 120.300 0.288 0.000 2.274 244 Y HA -0.179 4.378 4.550 0.011 0.000 0.290 244 Y C 2.364 178.316 175.900 0.087 0.000 1.145 244 Y CA 1.196 59.414 58.100 0.196 0.000 1.203 244 Y CB -1.044 37.574 38.460 0.263 0.000 0.984 244 Y HN 0.174 nan 8.280 nan 0.000 0.533 245 L N -1.458 119.858 121.223 0.155 0.000 2.156 245 L HA -0.192 4.155 4.340 0.012 0.000 0.208 245 L C 2.315 179.204 176.870 0.031 0.000 1.095 245 L CA 1.164 56.034 54.840 0.050 0.000 0.770 245 L CB -0.247 41.730 42.059 -0.138 0.000 0.914 245 L HN 0.073 nan 8.230 nan 0.000 0.439 246 S N -1.636 114.042 115.700 -0.038 0.000 2.377 246 S HA -0.173 4.305 4.470 0.012 0.000 0.223 246 S C 1.734 176.278 174.600 -0.092 0.000 1.030 246 S CA 0.719 58.865 58.200 -0.091 0.000 0.970 246 S CB -0.324 62.796 63.200 -0.134 0.000 0.830 246 S HN 0.460 nan 8.310 nan 0.000 0.473 247 Y N 2.335 122.492 120.300 -0.239 0.000 2.165 247 Y HA -0.195 4.363 4.550 0.012 0.000 0.286 247 Y C 2.392 178.274 175.900 -0.031 0.000 1.155 247 Y CA 1.335 59.322 58.100 -0.190 0.000 1.164 247 Y CB -0.463 37.831 38.460 -0.277 0.000 0.978 247 Y HN 0.254 nan 8.280 nan 0.000 0.513 248 A N -0.528 122.431 122.820 0.232 0.000 1.930 248 A HA -0.144 4.183 4.320 0.012 0.000 0.217 248 A C 2.082 179.703 177.584 0.062 0.000 1.175 248 A CA 1.576 53.728 52.037 0.192 0.000 0.627 248 A CB -0.975 18.170 19.000 0.241 0.000 0.815 248 A HN 0.515 nan 8.150 nan 0.000 0.443 249 L N -0.589 120.654 121.223 0.033 0.000 2.072 249 L HA -0.014 4.333 4.340 0.012 0.000 0.205 249 L C 2.254 179.030 176.870 -0.157 0.000 1.079 249 L CA 2.230 57.007 54.840 -0.106 0.000 0.752 249 L CB -0.407 41.573 42.059 -0.133 0.000 0.906 249 L HN 0.310 nan 8.230 nan 0.000 0.436 250 K N 0.218 120.506 120.400 -0.186 0.000 2.032 250 K HA -0.127 4.200 4.320 0.012 0.000 0.209 250 K C 1.154 177.609 176.600 -0.241 0.000 1.048 250 K CA 2.055 58.207 56.287 -0.225 0.000 0.927 250 K CB -0.206 32.118 32.500 -0.292 0.000 0.712 250 K HN 0.451 nan 8.250 nan 0.000 0.441 251 N N 0.441 118.956 118.700 -0.308 0.000 2.273 251 N HA 0.053 4.800 4.740 0.012 0.000 0.231 251 N C -1.103 174.299 175.510 -0.181 0.000 1.134 251 N CA 0.300 53.188 53.050 -0.270 0.000 0.856 251 N CB 0.678 38.922 38.487 -0.405 0.000 1.068 251 N HN 0.164 nan 8.380 nan 0.000 0.510 252 D N 0.442 120.757 120.400 -0.141 0.000 2.697 252 D HA -0.196 4.451 4.640 0.012 0.000 0.238 252 D C -0.713 175.528 176.300 -0.099 0.000 1.152 252 D CA 1.050 54.988 54.000 -0.102 0.000 0.666 252 D CB -0.669 40.076 40.800 -0.091 0.000 1.037 252 D HN 0.124 nan 8.370 nan 0.000 0.423 253 K N -0.284 120.075 120.400 -0.068 0.000 2.295 253 K HA 0.713 5.040 4.320 0.012 0.000 0.239 253 K C -0.531 176.089 176.600 0.034 0.000 0.991 253 K CA -0.822 55.411 56.287 -0.089 0.000 0.845 253 K CB 0.963 33.388 32.500 -0.124 0.000 1.197 253 K HN 0.051 nan 8.250 nan 0.000 0.441 254 L N 1.441 122.663 121.223 -0.001 0.000 2.349 254 L HA 0.285 4.633 4.340 0.012 0.000 0.275 254 L C -0.485 176.377 176.870 -0.014 0.000 1.115 254 L CA -0.161 54.685 54.840 0.011 0.000 0.820 254 L CB 0.799 42.850 42.059 -0.013 0.000 1.135 254 L HN 0.558 nan 8.230 nan 0.000 0.445 255 C N 4.290 123.552 119.300 -0.064 0.000 2.514 255 C HA 0.429 4.896 4.460 0.012 0.000 0.392 255 C C 0.374 175.318 174.990 -0.077 0.000 1.294 255 C CA -0.814 58.168 59.018 -0.059 0.000 1.957 255 C CB 0.007 27.696 27.740 -0.085 0.000 2.541 255 C HN 0.642 nan 8.230 nan 0.000 0.569 256 L N 5.044 126.212 121.223 -0.092 0.000 2.296 256 L HA 0.604 4.952 4.340 0.012 0.000 0.286 256 L C -0.951 175.856 176.870 -0.106 0.000 1.023 256 L CA -0.291 54.459 54.840 -0.150 0.000 0.812 256 L CB 0.528 42.427 42.059 -0.267 0.000 1.223 256 L HN 0.608 nan 8.230 nan 0.000 0.421 257 L N 4.723 125.907 121.223 -0.066 0.000 2.296 257 L HA 0.432 4.779 4.340 0.012 0.000 0.286 257 L C -0.788 176.081 176.870 -0.002 0.000 1.023 257 L CA -0.534 54.343 54.840 0.061 0.000 0.812 257 L CB 1.602 43.712 42.059 0.085 0.000 1.223 257 L HN 0.568 nan 8.230 nan 0.000 0.421 258 D N 1.799 122.194 120.400 -0.009 0.000 2.349 258 D HA 0.102 4.750 4.640 0.012 0.000 0.232 258 D C 1.211 177.576 176.300 0.107 0.000 1.071 258 D CA -0.333 53.606 54.000 -0.103 0.000 0.832 258 D CB 1.913 42.360 40.800 -0.589 0.000 1.086 258 D HN 0.655 nan 8.370 nan 0.000 0.504 259 T N 0.475 115.085 114.554 0.093 0.000 2.969 259 T HA -0.068 4.289 4.350 0.012 0.000 0.271 259 T C 1.537 176.298 174.700 0.102 0.000 1.127 259 T CA 0.919 63.084 62.100 0.107 0.000 1.102 259 T CB -0.021 68.867 68.868 0.034 0.000 0.855 259 T HN 0.383 nan 8.240 nan 0.000 0.536 260 G N -0.832 108.004 108.800 0.059 0.000 3.020 260 G HA2 0.104 4.071 3.960 0.012 0.000 0.217 260 G HA3 0.104 4.071 3.960 0.012 0.000 0.217 260 G C 1.025 175.931 174.900 0.011 0.000 1.144 260 G CA -0.344 44.757 45.100 0.002 0.000 0.760 260 G HN 0.631 nan 8.290 nan 0.000 0.548 261 H N -0.879 118.082 119.070 -0.182 0.000 2.524 261 H HA 0.254 4.817 4.556 0.012 0.000 0.280 261 H C -0.164 174.770 175.328 -0.657 0.000 1.018 261 H CA -0.068 55.736 56.048 -0.407 0.000 1.165 261 H CB 0.474 29.963 29.762 -0.455 0.000 1.411 261 H HN 0.299 nan 8.280 nan 0.000 0.569 262 Y N -0.994 119.343 120.300 0.062 0.000 2.772 262 Y HA 0.200 4.758 4.550 0.014 0.000 0.324 262 Y C 0.569 176.527 175.900 0.095 0.000 1.169 262 Y CA -1.086 57.058 58.100 0.072 0.000 1.198 262 Y CB 0.365 38.841 38.460 0.027 0.000 1.402 262 Y HN 0.069 nan 8.280 nan 0.000 0.577 263 H N 0.246 119.461 119.070 0.242 0.000 2.671 263 H HA 0.212 4.777 4.556 0.014 0.000 0.372 263 H C -2.327 173.076 175.328 0.125 0.000 1.227 263 H CA -1.530 54.614 56.048 0.159 0.000 1.426 263 H CB -0.191 29.644 29.762 0.122 0.000 1.480 263 H HN 0.158 nan 8.280 nan 0.000 0.611 264 P HA -0.039 nan 4.420 nan 0.000 0.262 264 P C 0.426 177.791 177.300 0.108 0.000 1.199 264 P CA 1.193 64.369 63.100 0.126 0.000 0.763 264 P CB 0.351 32.109 31.700 0.097 0.000 0.790 265 T N -0.554 114.044 114.554 0.072 0.000 6.412 265 T HA -0.300 4.058 4.350 0.012 0.000 0.279 265 T C 0.209 174.937 174.700 0.045 0.000 2.177 265 T CA 1.126 63.253 62.100 0.045 0.000 3.599 265 T CB -2.308 66.580 68.868 0.033 0.000 1.259 265 T HN 0.543 nan 8.240 nan 0.000 1.146 266 E N 0.914 121.165 120.200 0.085 0.000 2.316 266 E HA 0.470 4.827 4.350 0.012 0.000 0.275 266 E C -0.591 176.011 176.600 0.003 0.000 1.029 266 E CA -0.061 56.376 56.400 0.062 0.000 0.871 266 E CB 0.792 30.584 29.700 0.153 0.000 1.022 266 E HN 0.379 nan 8.360 nan 0.000 0.418 267 T N 4.088 118.603 114.554 -0.066 0.000 2.809 267 T HA 0.173 4.531 4.350 0.012 0.000 0.284 267 T C 0.805 175.422 174.700 -0.139 0.000 0.992 267 T CA -0.669 61.385 62.100 -0.077 0.000 0.957 267 T CB 1.498 70.336 68.868 -0.050 0.000 0.942 267 T HN 0.374 nan 8.240 nan 0.000 0.439 268 V N 3.579 123.414 119.914 -0.131 0.000 2.427 268 V HA -0.137 3.990 4.120 0.012 0.000 0.248 268 V C 2.650 178.689 176.094 -0.092 0.000 1.051 268 V CA 2.282 64.489 62.300 -0.155 0.000 1.048 268 V CB -0.466 31.300 31.823 -0.096 0.000 0.666 268 V HN 1.027 nan 8.190 nan 0.000 0.456 269 S N 1.196 116.860 115.700 -0.060 0.000 2.380 269 S HA -0.340 4.137 4.470 0.012 0.000 0.229 269 S C 1.772 176.349 174.600 -0.039 0.000 1.043 269 S CA 2.182 60.358 58.200 -0.040 0.000 1.038 269 S CB -0.954 62.229 63.200 -0.028 0.000 0.872 269 S HN 0.641 nan 8.310 nan 0.000 0.456 270 N N 1.440 120.111 118.700 -0.047 0.000 2.520 270 N HA -0.021 4.726 4.740 0.012 0.000 0.185 270 N C 1.463 176.954 175.510 -0.031 0.000 1.068 270 N CA 0.981 54.009 53.050 -0.036 0.000 0.911 270 N CB -0.106 38.358 38.487 -0.038 0.000 0.961 270 N HN 0.605 nan 8.380 nan 0.000 0.446 271 K N -0.581 119.789 120.400 -0.049 0.000 2.276 271 K HA 0.174 4.501 4.320 0.012 0.000 0.198 271 K C 1.704 178.301 176.600 -0.004 0.000 1.052 271 K CA 0.167 56.438 56.287 -0.028 0.000 0.984 271 K CB 0.268 32.726 32.500 -0.070 0.000 0.836 271 K HN 0.152 nan 8.250 nan 0.000 0.490 272 I N 2.151 122.709 120.570 -0.020 0.000 2.113 272 I HA -0.389 3.788 4.170 0.012 0.000 0.242 272 I C 2.612 178.733 176.117 0.006 0.000 1.064 272 I CA 1.926 63.219 61.300 -0.011 0.000 1.320 272 I CB -0.482 37.507 38.000 -0.018 0.000 1.028 272 I HN 0.221 nan 8.210 nan 0.000 0.406 273 S N 1.007 116.709 115.700 0.003 0.000 2.383 273 S HA -0.113 4.365 4.470 0.012 0.000 0.227 273 S C 2.189 176.804 174.600 0.025 0.000 1.026 273 S CA 0.821 59.022 58.200 0.001 0.000 0.981 273 S CB -0.554 62.641 63.200 -0.009 0.000 0.818 273 S HN 0.422 nan 8.310 nan 0.000 0.472 274 A N 1.725 124.580 122.820 0.059 0.000 1.969 274 A HA 0.183 4.511 4.320 0.012 0.000 0.218 274 A C 2.342 180.059 177.584 0.220 0.000 1.169 274 A CA 1.428 53.543 52.037 0.131 0.000 0.635 274 A CB -0.659 18.425 19.000 0.140 0.000 0.810 274 A HN 0.589 nan 8.150 nan 0.000 0.445 275 M N -0.638 119.061 119.600 0.165 0.000 2.193 275 M HA 0.018 4.506 4.480 0.012 0.000 0.265 275 M C 1.872 178.307 176.300 0.225 0.000 1.071 275 M CA 0.973 56.410 55.300 0.230 0.000 1.140 275 M CB -0.450 32.180 32.600 0.050 0.000 1.369 275 M HN 0.337 nan 8.290 nan 0.000 0.423 276 L N 0.231 121.510 121.223 0.093 0.000 2.263 276 L HA -0.223 4.125 4.340 0.012 0.000 0.216 276 L C 2.135 178.991 176.870 -0.024 0.000 1.111 276 L CA 0.911 55.775 54.840 0.041 0.000 0.773 276 L CB -0.741 41.317 42.059 -0.002 0.000 0.906 276 L HN 0.370 nan 8.230 nan 0.000 0.439 277 L N -1.868 119.298 121.223 -0.094 0.000 2.313 277 L HA -0.078 4.270 4.340 0.012 0.000 0.214 277 L C 1.566 178.077 176.870 -0.599 0.000 1.119 277 L CA 0.975 55.579 54.840 -0.394 0.000 0.809 277 L CB -0.071 41.622 42.059 -0.611 0.000 0.933 277 L HN 0.202 nan 8.230 nan 0.000 0.449 278 F N -2.752 117.219 119.950 0.035 0.000 2.706 278 F HA 0.231 4.760 4.527 0.003 0.000 0.313 278 F C 0.654 176.341 175.800 -0.188 0.000 1.096 278 F CA -0.363 57.601 58.000 -0.060 0.000 1.219 278 F CB 0.489 39.444 39.000 -0.074 0.000 1.051 278 F HN -0.032 nan 8.300 nan 0.000 0.568 279 H N 0.171 119.310 119.070 0.115 0.000 2.667 279 H HA 0.150 4.713 4.556 0.011 0.000 0.353 279 H C 0.008 175.347 175.328 0.018 0.000 1.072 279 H CA -0.595 55.491 56.048 0.063 0.000 1.214 279 H CB 1.883 31.682 29.762 0.062 0.000 1.600 279 H HN -0.029 nan 8.280 nan 0.000 0.527 280 D N 1.970 122.430 120.400 0.100 0.000 2.123 280 D HA -0.087 4.560 4.640 0.012 0.000 0.196 280 D C 0.167 176.501 176.300 0.056 0.000 0.992 280 D CA 1.678 55.708 54.000 0.050 0.000 0.833 280 D CB 0.692 41.505 40.800 0.021 0.000 0.954 280 D HN 0.402 nan 8.370 nan 0.000 0.455 281 K N -0.381 120.065 120.400 0.077 0.000 2.477 281 K HA 0.521 4.848 4.320 0.012 0.000 0.255 281 K C -1.110 175.510 176.600 0.033 0.000 0.952 281 K CA -0.675 55.639 56.287 0.044 0.000 0.826 281 K CB 2.959 35.475 32.500 0.028 0.000 1.331 281 K HN -0.129 nan 8.250 nan 0.000 0.437 282 L N 1.289 122.512 121.223 -0.001 0.000 2.445 282 L HA 0.741 5.088 4.340 0.012 0.000 0.262 282 L C -1.611 175.242 176.870 -0.028 0.000 0.974 282 L CA -0.452 54.363 54.840 -0.042 0.000 0.822 282 L CB 2.109 44.145 42.059 -0.039 0.000 1.339 282 L HN 0.881 nan 8.230 nan 0.000 0.409 283 A N 4.670 127.463 122.820 -0.046 0.000 2.355 283 A HA 0.804 5.131 4.320 0.012 0.000 0.324 283 A C -1.668 175.886 177.584 -0.049 0.000 1.117 283 A CA -0.583 51.432 52.037 -0.037 0.000 0.785 283 A CB 1.908 20.875 19.000 -0.055 0.000 1.254 283 A HN 0.706 nan 8.150 nan 0.000 0.453 284 L N 2.014 123.236 121.223 -0.002 0.000 2.438 284 L HA 0.453 4.800 4.340 0.012 0.000 0.270 284 L C -1.234 175.726 176.870 0.150 0.000 0.972 284 L CA -0.383 54.470 54.840 0.021 0.000 0.831 284 L CB 1.812 43.889 42.059 0.030 0.000 1.273 284 L HN 0.948 nan 8.230 nan 0.000 0.405 285 H N 3.446 122.485 119.070 -0.052 0.000 2.504 285 H HA 0.450 5.014 4.556 0.012 0.000 0.322 285 H C -0.468 174.820 175.328 -0.066 0.000 1.055 285 H CA -0.823 55.179 56.048 -0.078 0.000 1.231 285 H CB 2.303 31.991 29.762 -0.124 0.000 1.417 285 H HN 0.406 nan 8.280 nan 0.000 0.472 286 V N 2.014 121.960 119.914 0.053 0.000 2.483 286 V HA 0.761 4.888 4.120 0.012 0.000 0.295 286 V C -0.256 175.877 176.094 0.065 0.000 1.035 286 V CA -0.472 61.853 62.300 0.043 0.000 0.896 286 V CB 1.416 33.266 31.823 0.046 0.000 0.986 286 V HN 0.836 nan 8.190 nan 0.000 0.447 287 S N 3.514 119.241 115.700 0.046 0.000 2.560 287 S HA 0.483 4.960 4.470 0.012 0.000 0.283 287 S C -0.837 173.736 174.600 -0.045 0.000 1.141 287 S CA -0.948 57.282 58.200 0.049 0.000 0.902 287 S CB 1.377 64.561 63.200 -0.028 0.000 1.104 287 S HN 1.213 nan 8.310 nan 0.000 0.454 288 R N 2.876 123.321 120.500 -0.092 0.000 2.288 288 R HA 0.399 4.747 4.340 0.012 0.000 0.330 288 R C -2.503 173.681 176.300 -0.194 0.000 1.069 288 R CA -1.485 54.535 56.100 -0.133 0.000 0.941 288 R CB 0.301 30.514 30.300 -0.146 0.000 0.998 288 R HN 0.460 nan 8.270 nan 0.000 0.452 289 P HA 0.094 nan 4.420 nan 0.000 0.284 289 P C -1.031 176.082 177.300 -0.312 0.000 1.253 289 P CA -0.325 62.605 63.100 -0.283 0.000 0.800 289 P CB 1.614 33.202 31.700 -0.187 0.000 0.961 290 V N 5.274 124.934 119.914 -0.423 0.000 2.289 290 V HA 0.354 4.481 4.120 0.012 0.000 0.272 290 V C 1.152 177.178 176.094 -0.113 0.000 1.026 290 V CA -0.545 61.559 62.300 -0.327 0.000 0.807 290 V CB 0.081 31.572 31.823 -0.554 0.000 1.044 290 V HN 0.654 nan 8.190 nan 0.000 0.443 291 R N 0.424 120.921 120.500 -0.006 0.000 3.769 291 R HA -0.155 4.192 4.340 0.012 0.000 0.443 291 R C 0.231 176.732 176.300 0.335 0.000 0.647 291 R CA 2.259 58.447 56.100 0.148 0.000 1.563 291 R CB -1.023 29.378 30.300 0.168 0.000 2.174 291 R HN 0.835 nan 8.270 nan 0.000 0.403 292 W N 0.206 121.548 121.300 0.071 0.000 3.039 292 W HA 0.496 5.163 4.660 0.012 0.000 0.354 292 W C -1.080 175.398 176.519 -0.069 0.000 1.206 292 W CA -1.011 56.400 57.345 0.110 0.000 1.134 292 W CB 0.112 29.679 29.460 0.178 0.000 1.493 292 W HN -0.152 nan 8.180 nan 0.000 0.591 293 D N 1.263 121.443 120.400 -0.366 0.000 2.489 293 D HA 0.153 4.801 4.640 0.012 0.000 0.237 293 D C 1.120 176.680 176.300 -1.233 0.000 1.212 293 D CA 0.405 54.038 54.000 -0.613 0.000 1.058 293 D CB 0.277 40.787 40.800 -0.484 0.000 1.098 293 D HN 0.369 nan 8.370 nan 0.000 0.509 294 S N 1.288 116.153 115.700 -1.391 0.000 2.524 294 S HA -0.025 4.453 4.470 0.012 0.000 0.216 294 S C 0.420 174.594 174.600 -0.710 0.000 0.987 294 S CA -0.386 56.928 58.200 -1.477 0.000 0.909 294 S CB 0.076 62.723 63.200 -0.921 0.000 0.781 294 S HN 0.489 nan 8.310 nan 0.000 0.521 295 D N 2.074 122.122 120.400 -0.585 0.000 2.697 295 D HA -0.141 4.507 4.640 0.012 0.000 0.235 295 D C -0.516 175.609 176.300 -0.293 0.000 1.167 295 D CA 0.890 54.593 54.000 -0.495 0.000 0.656 295 D CB -1.309 38.887 40.800 -1.006 0.000 1.025 295 D HN 0.524 nan 8.370 nan 0.000 0.419 296 H N -1.244 117.619 119.070 -0.346 0.000 2.671 296 H HA 0.289 4.853 4.556 0.012 0.000 0.372 296 H C 0.751 175.842 175.328 -0.396 0.000 1.227 296 H CA -0.290 55.584 56.048 -0.290 0.000 1.426 296 H CB 0.636 30.247 29.762 -0.250 0.000 1.480 296 H HN -0.124 nan 8.280 nan 0.000 0.611 297 V N 2.510 122.137 119.914 -0.479 0.000 2.585 297 V HA -0.052 4.075 4.120 0.012 0.000 0.296 297 V C 0.261 175.980 176.094 -0.625 0.000 1.035 297 V CA -0.203 61.467 62.300 -1.051 0.000 1.084 297 V CB 0.550 31.875 31.823 -0.830 0.000 0.953 297 V HN 0.451 nan 8.190 nan 0.000 0.483 298 V N 5.639 125.165 119.914 -0.647 0.000 2.720 298 V HA 0.123 4.250 4.120 0.012 0.000 0.307 298 V C 0.764 176.753 176.094 -0.175 0.000 1.071 298 V CA 0.641 62.802 62.300 -0.232 0.000 1.199 298 V CB 0.749 32.544 31.823 -0.048 0.000 0.900 298 V HN 1.142 nan 8.190 nan 0.000 0.494 299 T N 2.308 116.801 114.554 -0.101 0.000 2.908 299 T HA 0.513 4.870 4.350 0.012 0.000 0.290 299 T C -0.529 174.178 174.700 0.012 0.000 1.034 299 T CA -0.663 61.407 62.100 -0.050 0.000 1.010 299 T CB 1.301 70.132 68.868 -0.062 0.000 1.068 299 T HN 0.286 nan 8.240 nan 0.000 0.481 300 F N 4.288 124.151 119.950 -0.145 0.000 2.662 300 F HA 0.275 4.810 4.527 0.012 0.000 0.343 300 F C -0.131 175.571 175.800 -0.163 0.000 1.302 300 F CA -1.225 56.672 58.000 -0.171 0.000 1.142 300 F CB -1.234 37.648 39.000 -0.197 0.000 1.524 300 F HN 0.717 nan 8.300 nan 0.000 0.668 301 D N 1.887 122.098 120.400 -0.316 0.000 2.585 301 D HA 0.189 4.837 4.640 0.012 0.000 0.254 301 D C 0.580 176.663 176.300 -0.361 0.000 1.067 301 D CA -0.633 53.167 54.000 -0.334 0.000 1.090 301 D CB 0.448 41.138 40.800 -0.185 0.000 1.408 301 D HN 0.112 nan 8.370 nan 0.000 0.554 302 D N -0.470 119.764 120.400 -0.277 0.000 2.116 302 D HA -0.191 4.456 4.640 0.012 0.000 0.193 302 D C 1.486 177.687 176.300 -0.164 0.000 0.998 302 D CA 1.646 55.508 54.000 -0.230 0.000 0.836 302 D CB 0.076 40.783 40.800 -0.155 0.000 0.951 302 D HN 0.612 nan 8.370 nan 0.000 0.449 303 E N 0.420 120.545 120.200 -0.125 0.000 2.112 303 E HA -0.090 4.267 4.350 0.012 0.000 0.190 303 E C 1.999 178.555 176.600 -0.072 0.000 0.979 303 E CA 0.265 56.616 56.400 -0.082 0.000 0.814 303 E CB -0.432 29.229 29.700 -0.064 0.000 0.762 303 E HN 0.123 nan 8.360 nan 0.000 0.460 304 L N 0.879 122.048 121.223 -0.090 0.000 2.012 304 L HA -0.123 4.224 4.340 0.012 0.000 0.210 304 L C 2.320 179.163 176.870 -0.045 0.000 1.073 304 L CA 1.898 56.705 54.840 -0.054 0.000 0.748 304 L CB -0.398 41.641 42.059 -0.033 0.000 0.891 304 L HN 0.054 nan 8.230 nan 0.000 0.431 305 R N -0.897 119.518 120.500 -0.141 0.000 2.091 305 R HA -0.210 4.138 4.340 0.012 0.000 0.238 305 R C 2.241 178.571 176.300 0.050 0.000 1.136 305 R CA 1.492 57.535 56.100 -0.093 0.000 0.959 305 R CB -0.265 29.805 30.300 -0.383 0.000 0.856 305 R HN 0.345 nan 8.270 nan 0.000 0.437 306 E N 0.833 121.031 120.200 -0.004 0.000 2.051 306 E HA -0.140 4.217 4.350 0.012 0.000 0.192 306 E C 1.732 178.347 176.600 0.024 0.000 0.991 306 E CA 1.216 57.628 56.400 0.021 0.000 0.799 306 E CB -0.143 29.549 29.700 -0.014 0.000 0.748 306 E HN 0.242 nan 8.360 nan 0.000 0.449 307 I N 0.328 120.904 120.570 0.009 0.000 2.091 307 I HA -0.358 3.819 4.170 0.012 0.000 0.239 307 I C 2.372 178.507 176.117 0.031 0.000 1.061 307 I CA 1.363 62.670 61.300 0.011 0.000 1.317 307 I CB -0.504 37.499 38.000 0.005 0.000 1.031 307 I HN 0.177 nan 8.210 nan 0.000 0.401 308 A N 0.792 123.647 122.820 0.059 0.000 1.892 308 A HA -0.229 4.099 4.320 0.012 0.000 0.218 308 A C 2.313 179.945 177.584 0.080 0.000 1.188 308 A CA 1.759 53.846 52.037 0.083 0.000 0.631 308 A CB -1.058 18.029 19.000 0.145 0.000 0.822 308 A HN 0.418 nan 8.150 nan 0.000 0.447 309 L N -0.729 120.559 121.223 0.107 0.000 2.042 309 L HA -0.212 4.136 4.340 0.012 0.000 0.210 309 L C 2.719 179.591 176.870 0.003 0.000 1.076 309 L CA 1.505 56.399 54.840 0.091 0.000 0.749 309 L CB -0.536 41.597 42.059 0.122 0.000 0.893 309 L HN 0.361 nan 8.230 nan 0.000 0.432 310 E N 0.094 120.293 120.200 -0.001 0.000 2.110 310 E HA -0.181 4.176 4.350 0.012 0.000 0.193 310 E C 2.269 178.842 176.600 -0.044 0.000 0.988 310 E CA 1.222 57.605 56.400 -0.030 0.000 0.804 310 E CB -0.152 29.537 29.700 -0.019 0.000 0.745 310 E HN 0.544 nan 8.360 nan 0.000 0.458 311 I N 0.328 120.883 120.570 -0.024 0.000 2.202 311 I HA -0.227 3.950 4.170 0.012 0.000 0.242 311 I C 2.378 178.463 176.117 -0.054 0.000 1.091 311 I CA 0.780 62.064 61.300 -0.026 0.000 1.368 311 I CB -0.222 37.776 38.000 -0.003 0.000 1.058 311 I HN -0.055 nan 8.210 nan 0.000 0.410 312 V N 0.423 120.297 119.914 -0.067 0.000 2.273 312 V HA -0.188 3.939 4.120 0.012 0.000 0.242 312 V C 2.534 178.488 176.094 -0.233 0.000 1.035 312 V CA 1.495 63.732 62.300 -0.105 0.000 1.013 312 V CB -0.694 31.101 31.823 -0.047 0.000 0.652 312 V HN 0.300 nan 8.190 nan 0.000 0.452 313 R N 0.452 120.724 120.500 -0.381 0.000 2.153 313 R HA -0.218 4.129 4.340 0.012 0.000 0.252 313 R C 1.650 177.795 176.300 -0.258 0.000 1.158 313 R CA 2.226 58.026 56.100 -0.500 0.000 0.975 313 R CB -0.383 29.724 30.300 -0.322 0.000 0.871 313 R HN 0.661 nan 8.270 nan 0.000 0.450 314 N N 0.300 118.904 118.700 -0.161 0.000 2.314 314 N HA -0.051 4.696 4.740 0.012 0.000 0.200 314 N C -0.627 174.832 175.510 -0.086 0.000 1.135 314 N CA -0.031 52.956 53.050 -0.104 0.000 0.835 314 N CB 0.378 38.821 38.487 -0.072 0.000 0.989 314 N HN 0.088 nan 8.380 nan 0.000 0.478 315 D N 0.741 121.083 120.400 -0.097 0.000 2.735 315 D HA -0.219 4.428 4.640 0.012 0.000 0.235 315 D C -0.016 176.256 176.300 -0.048 0.000 1.175 315 D CA 0.573 54.531 54.000 -0.070 0.000 0.683 315 D CB -0.990 39.773 40.800 -0.062 0.000 1.008 315 D HN 0.434 nan 8.370 nan 0.000 0.416 316 A N 0.755 123.549 122.820 -0.043 0.000 2.609 316 A HA 0.377 4.704 4.320 0.012 0.000 0.286 316 A C 1.982 179.557 177.584 -0.015 0.000 1.138 316 A CA -0.166 51.855 52.037 -0.027 0.000 0.960 316 A CB 0.044 19.028 19.000 -0.027 0.000 1.208 316 A HN 0.354 nan 8.150 nan 0.000 0.541 317 L N -0.345 120.869 121.223 -0.015 0.000 2.129 317 L HA -0.184 4.164 4.340 0.012 0.000 0.212 317 L C 1.060 177.933 176.870 0.004 0.000 1.087 317 L CA 1.377 56.216 54.840 -0.002 0.000 0.757 317 L CB -0.095 41.964 42.059 -0.001 0.000 0.896 317 L HN 0.329 nan 8.230 nan 0.000 0.434 318 D N -1.124 119.276 120.400 -0.000 0.000 2.340 318 D HA 0.047 4.694 4.640 0.012 0.000 0.217 318 D C 1.774 178.077 176.300 0.005 0.000 1.081 318 D CA 0.223 54.225 54.000 0.004 0.000 0.842 318 D CB 0.366 41.166 40.800 0.000 0.000 0.934 318 D HN 0.308 nan 8.370 nan 0.000 0.511 319 R N -0.004 120.498 120.500 0.003 0.000 2.344 319 R HA 0.186 4.533 4.340 0.012 0.000 0.209 319 R C 0.048 176.352 176.300 0.007 0.000 0.886 319 R CA 0.160 56.263 56.100 0.005 0.000 1.040 319 R CB 1.751 32.051 30.300 -0.001 0.000 1.114 319 R HN -0.076 nan 8.270 nan 0.000 0.547 320 V N 2.865 122.783 119.914 0.007 0.000 2.350 320 V HA 0.242 4.369 4.120 0.012 0.000 0.285 320 V C -0.658 175.448 176.094 0.020 0.000 1.014 320 V CA -0.773 61.532 62.300 0.009 0.000 0.831 320 V CB 1.681 33.507 31.823 0.005 0.000 1.000 320 V HN 0.010 nan 8.190 nan 0.000 0.433 321 L N 6.633 127.870 121.223 0.024 0.000 2.295 321 L HA 0.449 4.797 4.340 0.012 0.000 0.288 321 L C 0.032 176.935 176.870 0.056 0.000 1.079 321 L CA 0.309 55.173 54.840 0.040 0.000 0.830 321 L CB 0.483 42.566 42.059 0.041 0.000 1.200 321 L HN 0.452 nan 8.230 nan 0.000 0.438 322 I N 2.883 123.487 120.570 0.057 0.000 2.331 322 I HA 0.584 4.762 4.170 0.012 0.000 0.292 322 I C 0.801 176.953 176.117 0.059 0.000 0.998 322 I CA -0.197 61.138 61.300 0.059 0.000 1.267 322 I CB 1.293 39.318 38.000 0.041 0.000 1.386 322 I HN 0.640 nan 8.210 nan 0.000 0.476 323 G N 6.388 115.237 108.800 0.082 0.000 2.642 323 G HA2 0.738 4.706 3.960 0.012 0.000 0.293 323 G HA3 0.738 4.706 3.960 0.012 0.000 0.293 323 G C -1.134 173.687 174.900 -0.131 0.000 1.341 323 G CA -0.711 44.380 45.100 -0.015 0.000 0.916 323 G HN 0.382 nan 8.290 nan 0.000 0.474 324 L N 0.524 121.567 121.223 -0.299 0.000 2.334 324 L HA 0.589 4.936 4.340 0.012 0.000 0.275 324 L C -1.044 175.295 176.870 -0.885 0.000 1.036 324 L CA -0.843 53.750 54.840 -0.411 0.000 0.807 324 L CB 2.092 43.953 42.059 -0.329 0.000 1.231 324 L HN 0.438 nan 8.230 nan 0.000 0.438 325 D N 2.795 122.719 120.400 -0.793 0.000 2.616 325 D HA 0.503 5.151 4.640 0.012 0.000 0.238 325 D C -1.474 174.469 176.300 -0.595 0.000 1.354 325 D CA -0.136 53.323 54.000 -0.902 0.000 0.970 325 D CB 1.054 41.699 40.800 -0.259 0.000 1.369 325 D HN 0.248 nan 8.370 nan 0.000 0.585 326 F N 0.999 120.660 119.950 -0.482 0.000 2.678 326 F HA 0.727 5.261 4.527 0.012 0.000 0.308 326 F C -1.674 174.116 175.800 -0.016 0.000 1.118 326 F CA -1.525 56.270 58.000 -0.341 0.000 0.959 326 F CB 1.007 39.855 39.000 -0.252 0.000 1.305 326 F HN -0.012 nan 8.300 nan 0.000 0.443 327 F N 0.392 120.494 119.950 0.253 0.000 2.959 327 F HA 0.415 4.950 4.527 0.012 0.000 0.379 327 F C -0.985 174.859 175.800 0.073 0.000 1.215 327 F CA -1.203 56.904 58.000 0.178 0.000 1.190 327 F CB 0.690 39.803 39.000 0.187 0.000 1.574 327 F HN 0.472 nan 8.300 nan 0.000 0.575 328 D N 2.522 122.993 120.400 0.118 0.000 2.396 328 D HA 0.491 5.138 4.640 0.012 0.000 0.225 328 D C 0.654 176.961 176.300 0.011 0.000 1.121 328 D CA -0.108 53.872 54.000 -0.033 0.000 0.853 328 D CB 1.879 42.588 40.800 -0.152 0.000 1.043 328 D HN 0.622 nan 8.370 nan 0.000 0.500 329 A N 2.792 125.647 122.820 0.057 0.000 2.302 329 A HA 0.045 4.372 4.320 0.012 0.000 0.219 329 A C 1.633 179.269 177.584 0.087 0.000 1.243 329 A CA 0.433 52.520 52.037 0.083 0.000 0.856 329 A CB -0.217 18.855 19.000 0.121 0.000 0.893 329 A HN 0.471 nan 8.150 nan 0.000 0.491 330 S N -0.281 115.426 115.700 0.011 0.000 2.548 330 S HA 0.331 4.808 4.470 0.012 0.000 0.215 330 S C 0.603 175.141 174.600 -0.103 0.000 0.976 330 S CA 0.236 58.454 58.200 0.029 0.000 0.908 330 S CB -0.729 62.467 63.200 -0.007 0.000 0.781 330 S HN 0.751 nan 8.310 nan 0.000 0.519 331 I N -1.975 118.412 120.570 -0.304 0.000 3.145 331 I HA 0.518 4.695 4.170 0.012 0.000 0.313 331 I C -0.494 175.081 176.117 -0.904 0.000 1.122 331 I CA -1.207 59.684 61.300 -0.682 0.000 0.987 331 I CB 1.230 39.023 38.000 -0.344 0.000 1.236 331 I HN -0.167 nan 8.210 nan 0.000 0.453 332 N N 2.234 120.355 118.700 -0.966 0.000 2.301 332 N HA -0.025 4.722 4.740 0.012 0.000 0.267 332 N C 0.565 175.991 175.510 -0.139 0.000 1.304 332 N CA 0.495 53.336 53.050 -0.349 0.000 0.851 332 N CB 0.758 39.216 38.487 -0.047 0.000 1.070 332 N HN 0.662 nan 8.380 nan 0.000 0.483 333 R N 3.409 123.870 120.500 -0.065 0.000 2.153 333 R HA 0.021 4.368 4.340 0.012 0.000 0.218 333 R C 1.638 177.830 176.300 -0.181 0.000 1.072 333 R CA 0.548 56.535 56.100 -0.188 0.000 0.990 333 R CB 0.136 30.289 30.300 -0.245 0.000 0.889 333 R HN 0.542 nan 8.270 nan 0.000 0.452 334 I N 1.115 121.732 120.570 0.078 0.000 2.252 334 I HA -0.123 4.054 4.170 0.012 0.000 0.245 334 I C 2.483 178.740 176.117 0.234 0.000 1.102 334 I CA 1.132 62.594 61.300 0.269 0.000 1.385 334 I CB -1.471 36.709 38.000 0.300 0.000 1.064 334 I HN 0.096 nan 8.210 nan 0.000 0.414 335 A N 0.973 123.910 122.820 0.195 0.000 1.940 335 A HA -0.137 4.190 4.320 0.012 0.000 0.219 335 A C 2.567 180.211 177.584 0.099 0.000 1.176 335 A CA 2.069 54.240 52.037 0.224 0.000 0.631 335 A CB -0.796 18.361 19.000 0.262 0.000 0.814 335 A HN 0.413 nan 8.150 nan 0.000 0.446 336 A N -1.263 121.573 122.820 0.026 0.000 1.877 336 A HA -0.147 4.180 4.320 0.012 0.000 0.216 336 A C 2.029 179.736 177.584 0.205 0.000 1.186 336 A CA 1.398 53.444 52.037 0.014 0.000 0.620 336 A CB -0.786 18.206 19.000 -0.013 0.000 0.822 336 A HN 0.730 nan 8.150 nan 0.000 0.443 337 W N 0.440 121.820 121.300 0.132 0.000 2.355 337 W HA -0.149 4.518 4.660 0.012 0.000 0.309 337 W C 2.964 179.463 176.519 -0.033 0.000 1.206 337 W CA 2.028 59.414 57.345 0.068 0.000 1.284 337 W CB -1.393 28.035 29.460 -0.054 0.000 1.145 337 W HN 0.526 nan 8.180 nan 0.000 0.502 338 T N -0.803 113.810 114.554 0.098 0.000 2.812 338 T HA -0.142 4.215 4.350 0.012 0.000 0.264 338 T C 1.945 176.437 174.700 -0.346 0.000 1.042 338 T CA 1.616 63.593 62.100 -0.204 0.000 1.140 338 T CB -0.339 68.314 68.868 -0.357 0.000 0.870 338 T HN 0.009 nan 8.240 nan 0.000 0.445 339 I N 1.681 122.072 120.570 -0.297 0.000 2.179 339 I HA 0.012 4.190 4.170 0.012 0.000 0.242 339 I C 3.027 179.076 176.117 -0.114 0.000 1.088 339 I CA 1.441 62.620 61.300 -0.201 0.000 1.357 339 I CB -0.882 37.076 38.000 -0.071 0.000 1.051 339 I HN 0.463 nan 8.210 nan 0.000 0.409 340 G N 0.164 108.947 108.800 -0.029 0.000 2.491 340 G HA2 -0.258 3.709 3.960 0.012 0.000 0.218 340 G HA3 -0.258 3.709 3.960 0.012 0.000 0.218 340 G C 1.649 176.589 174.900 0.067 0.000 1.180 340 G CA 1.697 46.832 45.100 0.059 0.000 0.774 340 G HN 0.349 nan 8.290 nan 0.000 0.562 341 T N 0.198 114.785 114.554 0.055 0.000 2.942 341 T HA 0.032 4.389 4.350 0.012 0.000 0.265 341 T C 2.448 177.107 174.700 -0.069 0.000 1.062 341 T CA 0.787 62.869 62.100 -0.029 0.000 1.139 341 T CB -0.037 68.765 68.868 -0.109 0.000 0.883 341 T HN 0.212 nan 8.240 nan 0.000 0.468 342 R N 1.332 121.780 120.500 -0.087 0.000 2.092 342 R HA 0.009 4.356 4.340 0.012 0.000 0.231 342 R C 2.358 178.483 176.300 -0.292 0.000 1.119 342 R CA 1.072 57.125 56.100 -0.077 0.000 0.970 342 R CB -0.211 30.079 30.300 -0.016 0.000 0.864 342 R HN 0.288 nan 8.270 nan 0.000 0.440 343 N N 0.402 118.959 118.700 -0.238 0.000 2.104 343 N HA -0.164 4.583 4.740 0.012 0.000 0.190 343 N C 1.884 177.293 175.510 -0.169 0.000 1.024 343 N CA 1.608 54.510 53.050 -0.248 0.000 0.853 343 N CB -0.489 37.950 38.487 -0.081 0.000 1.008 343 N HN 0.185 nan 8.380 nan 0.000 0.424 344 V N 0.291 120.155 119.914 -0.084 0.000 2.427 344 V HA -0.094 4.033 4.120 0.012 0.000 0.248 344 V C 1.984 178.045 176.094 -0.055 0.000 1.051 344 V CA 1.093 63.374 62.300 -0.032 0.000 1.048 344 V CB -0.434 31.390 31.823 0.002 0.000 0.666 344 V HN 0.135 nan 8.190 nan 0.000 0.456 345 I N 0.140 120.657 120.570 -0.088 0.000 2.179 345 I HA -0.209 3.968 4.170 0.012 0.000 0.242 345 I C 2.801 178.799 176.117 -0.198 0.000 1.088 345 I CA 2.160 63.433 61.300 -0.045 0.000 1.357 345 I CB -0.492 37.591 38.000 0.138 0.000 1.051 345 I HN 0.240 nan 8.210 nan 0.000 0.409 346 K N 0.637 120.697 120.400 -0.567 0.000 2.103 346 K HA -0.200 4.127 4.320 0.012 0.000 0.207 346 K C 2.212 178.597 176.600 -0.358 0.000 1.048 346 K CA 1.580 57.364 56.287 -0.839 0.000 0.930 346 K CB -0.265 31.296 32.500 -1.566 0.000 0.716 346 K HN 0.365 nan 8.250 nan 0.000 0.444 347 A N 1.127 123.892 122.820 -0.092 0.000 1.898 347 A HA -0.104 4.223 4.320 0.012 0.000 0.216 347 A C 2.075 179.788 177.584 0.215 0.000 1.181 347 A CA 1.105 53.304 52.037 0.271 0.000 0.620 347 A CB -0.503 18.644 19.000 0.246 0.000 0.819 347 A HN 0.153 nan 8.150 nan 0.000 0.442 348 L N -0.923 120.353 121.223 0.088 0.000 2.083 348 L HA -0.159 4.188 4.340 0.012 0.000 0.209 348 L C 2.532 179.441 176.870 0.064 0.000 1.083 348 L CA 1.076 55.961 54.840 0.076 0.000 0.752 348 L CB -0.591 41.490 42.059 0.037 0.000 0.899 348 L HN 0.471 nan 8.230 nan 0.000 0.433 349 L N -0.142 121.096 121.223 0.025 0.000 2.012 349 L HA -0.258 4.089 4.340 0.012 0.000 0.210 349 L C 2.416 179.328 176.870 0.070 0.000 1.073 349 L CA 1.796 56.637 54.840 0.001 0.000 0.748 349 L CB -0.711 41.334 42.059 -0.023 0.000 0.891 349 L HN 0.193 nan 8.230 nan 0.000 0.431 350 F N 0.580 120.538 119.950 0.013 0.000 2.126 350 F HA -0.174 4.360 4.527 0.012 0.000 0.299 350 F C 2.225 178.054 175.800 0.049 0.000 1.096 350 F CA 1.757 59.806 58.000 0.082 0.000 1.255 350 F CB -0.657 38.469 39.000 0.211 0.000 0.997 350 F HN 0.130 nan 8.300 nan 0.000 0.479 351 A N 0.439 123.325 122.820 0.110 0.000 2.019 351 A HA -0.155 4.172 4.320 0.012 0.000 0.219 351 A C 2.243 179.813 177.584 -0.022 0.000 1.164 351 A CA 1.738 53.770 52.037 -0.009 0.000 0.644 351 A CB -0.821 18.267 19.000 0.146 0.000 0.805 351 A HN 0.584 nan 8.150 nan 0.000 0.449 352 M N -1.391 118.189 119.600 -0.033 0.000 2.419 352 M HA 0.061 4.548 4.480 0.012 0.000 0.264 352 M C 0.272 176.497 176.300 -0.124 0.000 1.082 352 M CA 0.659 55.940 55.300 -0.031 0.000 1.119 352 M CB 0.144 32.724 32.600 -0.034 0.000 1.398 352 M HN 0.215 nan 8.290 nan 0.000 0.453 353 L N 0.668 121.758 121.223 -0.221 0.000 2.912 353 L HA 0.303 4.651 4.340 0.012 0.000 0.240 353 L C -0.218 176.463 176.870 -0.314 0.000 1.262 353 L CA 0.076 54.767 54.840 -0.249 0.000 1.058 353 L CB -0.327 41.520 42.059 -0.353 0.000 1.383 353 L HN 0.057 nan 8.230 nan 0.000 0.512 354 I N 1.551 121.766 120.570 -0.591 0.000 2.493 354 I HA 0.352 4.530 4.170 0.012 0.000 0.298 354 I C -2.036 173.470 176.117 -1.019 0.000 0.998 354 I CA -2.070 58.610 61.300 -1.034 0.000 1.137 354 I CB 2.038 39.373 38.000 -1.107 0.000 1.310 354 I HN -0.002 nan 8.210 nan 0.000 0.445 355 P HA 0.157 nan 4.420 nan 0.000 0.244 355 P C 0.512 177.534 177.300 -0.463 0.000 1.769 355 P CA -0.046 62.693 63.100 -0.601 0.000 1.102 355 P CB -0.220 31.159 31.700 -0.535 0.000 1.937 356 H N 1.614 120.542 119.070 -0.237 0.000 2.421 356 H HA -0.068 4.495 4.556 0.012 0.000 0.298 356 H C 1.478 176.712 175.328 -0.156 0.000 1.087 356 H CA 1.261 57.199 56.048 -0.183 0.000 1.330 356 H CB 0.125 29.802 29.762 -0.141 0.000 1.388 356 H HN 0.247 nan 8.280 nan 0.000 0.526 357 K N 1.096 121.467 120.400 -0.048 0.000 2.031 357 K HA -0.072 4.256 4.320 0.012 0.000 0.205 357 K C 2.255 178.738 176.600 -0.195 0.000 1.049 357 K CA 0.784 57.020 56.287 -0.084 0.000 0.939 357 K CB -0.316 32.145 32.500 -0.066 0.000 0.717 357 K HN 0.334 nan 8.250 nan 0.000 0.438 358 Q N 0.717 120.336 119.800 -0.302 0.000 2.124 358 Q HA 0.011 4.358 4.340 0.012 0.000 0.202 358 Q C 2.213 177.802 176.000 -0.685 0.000 0.977 358 Q CA 0.960 56.362 55.803 -0.667 0.000 0.850 358 Q CB -0.256 28.038 28.738 -0.741 0.000 0.901 358 Q HN 0.171 nan 8.270 nan 0.000 0.429 359 L N 0.019 121.086 121.223 -0.261 0.000 2.093 359 L HA -0.165 4.182 4.340 0.012 0.000 0.208 359 L C 2.166 179.082 176.870 0.076 0.000 1.085 359 L CA 1.170 56.037 54.840 0.045 0.000 0.755 359 L CB -0.202 41.869 42.059 0.019 0.000 0.904 359 L HN 0.110 nan 8.230 nan 0.000 0.435 360 K N -0.134 120.260 120.400 -0.010 0.000 2.025 360 K HA -0.217 4.110 4.320 0.012 0.000 0.207 360 K C 2.065 178.676 176.600 0.019 0.000 1.049 360 K CA 1.369 57.666 56.287 0.018 0.000 0.933 360 K CB -0.007 32.488 32.500 -0.008 0.000 0.714 360 K HN 0.092 nan 8.250 nan 0.000 0.438 361 E N 0.139 120.297 120.200 -0.070 0.000 2.085 361 E HA -0.214 4.144 4.350 0.012 0.000 0.194 361 E C 1.571 178.197 176.600 0.043 0.000 0.994 361 E CA 1.472 57.827 56.400 -0.076 0.000 0.801 361 E CB -0.152 29.427 29.700 -0.202 0.000 0.743 361 E HN 0.310 nan 8.360 nan 0.000 0.453 362 W N 1.230 122.556 121.300 0.044 0.000 2.358 362 W HA -0.110 4.555 4.660 0.010 0.000 0.303 362 W C 2.433 178.994 176.519 0.071 0.000 1.208 362 W CA 1.386 58.759 57.345 0.047 0.000 1.274 362 W CB -1.188 28.311 29.460 0.064 0.000 1.138 362 W HN 0.400 nan 8.180 nan 0.000 0.515 363 Q N 0.459 120.455 119.800 0.327 0.000 2.046 363 Q HA -0.185 4.163 4.340 0.012 0.000 0.200 363 Q C 1.992 178.133 176.000 0.234 0.000 0.975 363 Q CA 1.634 57.626 55.803 0.315 0.000 0.836 363 Q CB -0.193 28.679 28.738 0.224 0.000 0.896 363 Q HN 0.044 nan 8.270 nan 0.000 0.428 364 E N 0.175 120.462 120.200 0.144 0.000 2.097 364 E HA -0.175 4.182 4.350 0.012 0.000 0.196 364 E C 1.936 178.578 176.600 0.070 0.000 1.000 364 E CA 1.986 58.440 56.400 0.091 0.000 0.804 364 E CB -0.305 29.426 29.700 0.051 0.000 0.740 364 E HN 0.618 nan 8.360 nan 0.000 0.454 365 T N -2.962 111.636 114.554 0.073 0.000 3.144 365 T HA 0.320 4.677 4.350 0.012 0.000 0.249 365 T C 1.294 175.957 174.700 -0.063 0.000 1.089 365 T CA 0.618 62.735 62.100 0.029 0.000 0.989 365 T CB 0.226 69.133 68.868 0.066 0.000 0.992 365 T HN 0.253 nan 8.240 nan 0.000 0.540 366 G N 1.651 110.359 108.800 -0.153 0.000 2.160 366 G HA2 -0.240 3.727 3.960 0.012 0.000 0.251 366 G HA3 -0.240 3.727 3.960 0.012 0.000 0.251 366 G C -0.020 174.431 174.900 -0.748 0.000 1.008 366 G CA 0.114 44.834 45.100 -0.634 0.000 0.724 366 G HN 0.606 nan 8.290 nan 0.000 0.514 367 D N 0.054 120.279 120.400 -0.290 0.000 2.713 367 D HA 0.317 4.964 4.640 0.012 0.000 0.229 367 D C 1.365 177.615 176.300 -0.084 0.000 1.136 367 D CA -0.713 53.175 54.000 -0.186 0.000 1.010 367 D CB -0.267 40.488 40.800 -0.075 0.000 1.084 367 D HN 0.335 nan 8.370 nan 0.000 0.495 368 Y N 0.125 120.409 120.300 -0.027 0.000 2.403 368 Y HA -0.133 4.422 4.550 0.008 0.000 0.291 368 Y C 2.454 178.305 175.900 -0.081 0.000 1.143 368 Y CA 0.641 58.722 58.100 -0.030 0.000 1.257 368 Y CB -0.965 37.489 38.460 -0.011 0.000 0.984 368 Y HN 0.194 nan 8.280 nan 0.000 0.550 369 T N -0.211 114.344 114.554 0.001 0.000 2.674 369 T HA -0.160 4.197 4.350 0.012 0.000 0.265 369 T C 2.049 176.644 174.700 -0.174 0.000 1.039 369 T CA 1.522 63.579 62.100 -0.071 0.000 1.150 369 T CB -0.140 68.674 68.868 -0.090 0.000 0.864 369 T HN 0.294 nan 8.240 nan 0.000 0.427 370 R N 0.359 120.636 120.500 -0.371 0.000 2.115 370 R HA 0.110 4.458 4.340 0.012 0.000 0.226 370 R C 2.706 178.714 176.300 -0.487 0.000 1.100 370 R CA 0.649 56.349 56.100 -0.665 0.000 0.980 370 R CB -0.136 29.272 30.300 -1.487 0.000 0.875 370 R HN 0.275 nan 8.270 nan 0.000 0.445 371 R N 0.889 121.267 120.500 -0.204 0.000 2.070 371 R HA -0.161 4.186 4.340 0.012 0.000 0.233 371 R C 2.148 178.469 176.300 0.035 0.000 1.137 371 R CA 1.362 57.509 56.100 0.078 0.000 0.945 371 R CB -0.358 30.068 30.300 0.209 0.000 0.845 371 R HN 0.095 nan 8.270 nan 0.000 0.430 372 L N 1.049 122.280 121.223 0.012 0.000 1.990 372 L HA -0.163 4.184 4.340 0.012 0.000 0.213 372 L C 2.381 179.250 176.870 -0.001 0.000 1.072 372 L CA 2.363 57.206 54.840 0.006 0.000 0.755 372 L CB -0.980 41.081 42.059 0.005 0.000 0.889 372 L HN 0.323 nan 8.230 nan 0.000 0.432 373 A N -1.134 121.666 122.820 -0.034 0.000 1.883 373 A HA -0.195 4.132 4.320 0.012 0.000 0.217 373 A C 2.413 180.017 177.584 0.033 0.000 1.186 373 A CA 2.587 54.616 52.037 -0.014 0.000 0.624 373 A CB -1.361 17.609 19.000 -0.049 0.000 0.822 373 A HN 0.517 nan 8.150 nan 0.000 0.444 374 V N -0.784 119.151 119.914 0.036 0.000 2.407 374 V HA -0.111 4.017 4.120 0.012 0.000 0.245 374 V C 2.178 178.324 176.094 0.086 0.000 1.041 374 V CA 1.696 64.066 62.300 0.117 0.000 1.040 374 V CB -0.648 31.314 31.823 0.231 0.000 0.671 374 V HN 0.488 nan 8.190 nan 0.000 0.455 375 L N 0.084 121.324 121.223 0.029 0.000 2.010 375 L HA -0.232 4.116 4.340 0.012 0.000 0.219 375 L C 3.080 180.001 176.870 0.085 0.000 1.077 375 L CA 2.445 57.294 54.840 0.016 0.000 0.773 375 L CB -0.814 41.257 42.059 0.020 0.000 0.892 375 L HN 0.390 nan 8.230 nan 0.000 0.436 376 E N -0.159 120.086 120.200 0.074 0.000 2.038 376 E HA -0.218 4.140 4.350 0.012 0.000 0.195 376 E C 2.094 178.757 176.600 0.105 0.000 1.000 376 E CA 1.223 57.669 56.400 0.078 0.000 0.803 376 E CB -0.286 29.444 29.700 0.050 0.000 0.750 376 E HN 0.490 nan 8.360 nan 0.000 0.448 377 E N -0.087 120.181 120.200 0.112 0.000 2.204 377 E HA -0.105 4.252 4.350 0.012 0.000 0.194 377 E C 1.997 178.643 176.600 0.077 0.000 0.989 377 E CA 0.346 56.815 56.400 0.116 0.000 0.824 377 E CB -0.372 29.415 29.700 0.144 0.000 0.756 377 E HN 0.306 nan 8.360 nan 0.000 0.477 378 F N 1.399 121.259 119.950 -0.149 0.000 2.451 378 F HA -0.097 4.438 4.527 0.014 0.000 0.299 378 F C 2.072 177.941 175.800 0.116 0.000 1.101 378 F CA 0.872 58.712 58.000 -0.267 0.000 1.436 378 F CB 0.080 38.773 39.000 -0.512 0.000 1.074 378 F HN -0.074 nan 8.300 nan 0.000 0.553 379 K N -0.602 119.966 120.400 0.279 0.000 2.439 379 K HA -0.062 4.266 4.320 0.012 0.000 0.197 379 K C 1.351 178.079 176.600 0.213 0.000 1.041 379 K CA 1.489 57.934 56.287 0.264 0.000 0.970 379 K CB -0.237 32.346 32.500 0.139 0.000 0.773 379 K HN 0.243 nan 8.250 nan 0.000 0.479 380 T N -2.611 112.064 114.554 0.202 0.000 3.182 380 T HA 0.160 4.517 4.350 0.012 0.000 0.277 380 T C -0.034 174.752 174.700 0.143 0.000 1.013 380 T CA -0.589 61.602 62.100 0.150 0.000 0.900 380 T CB -0.184 68.732 68.868 0.081 0.000 1.098 380 T HN -0.139 nan 8.240 nan 0.000 0.543 381 Y N 3.426 123.691 120.300 -0.059 0.000 2.379 381 Y HA 0.314 4.872 4.550 0.013 0.000 0.337 381 Y C -1.757 174.167 175.900 0.039 0.000 1.238 381 Y CA -2.343 55.649 58.100 -0.180 0.000 1.405 381 Y CB 0.560 38.756 38.460 -0.441 0.000 1.310 381 Y HN 0.071 nan 8.280 nan 0.000 0.569 382 P HA -0.054 nan 4.420 nan 0.000 0.238 382 P C 0.698 178.244 177.300 0.411 0.000 1.729 382 P CA 0.276 63.487 63.100 0.185 0.000 1.055 382 P CB -0.096 31.657 31.700 0.089 0.000 1.980 383 L N 2.602 124.081 121.223 0.427 0.000 2.056 383 L HA -0.011 4.336 4.340 0.012 0.000 0.207 383 L C 2.453 179.527 176.870 0.341 0.000 1.078 383 L CA 2.349 57.437 54.840 0.413 0.000 0.749 383 L CB -1.463 40.842 42.059 0.409 0.000 0.901 383 L HN 0.237 nan 8.230 nan 0.000 0.433 384 G N -0.829 108.148 108.800 0.295 0.000 2.469 384 G HA2 -0.336 3.631 3.960 0.012 0.000 0.219 384 G HA3 -0.336 3.631 3.960 0.012 0.000 0.219 384 G C 1.567 176.655 174.900 0.314 0.000 1.150 384 G CA 0.980 46.260 45.100 0.301 0.000 0.763 384 G HN 0.650 nan 8.290 nan 0.000 0.561 385 A N 0.487 123.480 122.820 0.288 0.000 1.929 385 A HA 0.155 4.483 4.320 0.012 0.000 0.216 385 A C 2.336 180.142 177.584 0.369 0.000 1.176 385 A CA 1.149 53.358 52.037 0.287 0.000 0.628 385 A CB -0.159 19.001 19.000 0.266 0.000 0.816 385 A HN 0.296 nan 8.150 nan 0.000 0.444 386 I N -1.293 119.514 120.570 0.395 0.000 2.252 386 I HA -0.227 3.950 4.170 0.012 0.000 0.245 386 I C 2.445 178.758 176.117 0.327 0.000 1.102 386 I CA 0.925 62.471 61.300 0.410 0.000 1.385 386 I CB -1.404 36.751 38.000 0.257 0.000 1.064 386 I HN 0.748 nan 8.210 nan 0.000 0.414 387 W N 3.030 124.408 121.300 0.129 0.000 2.335 387 W HA -0.280 4.388 4.660 0.012 0.000 0.311 387 W C 2.170 178.763 176.519 0.123 0.000 1.213 387 W CA 1.604 59.005 57.345 0.094 0.000 1.274 387 W CB -0.264 29.218 29.460 0.036 0.000 1.148 387 W HN 0.223 nan 8.180 nan 0.000 0.498 388 N N 0.988 119.692 118.700 0.007 0.000 2.104 388 N HA -0.241 4.506 4.740 0.012 0.000 0.190 388 N C 1.473 176.875 175.510 -0.180 0.000 1.024 388 N CA 2.158 55.124 53.050 -0.141 0.000 0.853 388 N CB -0.974 37.521 38.487 0.013 0.000 1.008 388 N HN 0.281 nan 8.380 nan 0.000 0.424 389 E N 0.206 120.326 120.200 -0.134 0.000 2.110 389 E HA -0.182 4.175 4.350 0.012 0.000 0.193 389 E C 1.909 178.339 176.600 -0.284 0.000 0.988 389 E CA 0.912 57.120 56.400 -0.320 0.000 0.804 389 E CB -0.448 28.781 29.700 -0.785 0.000 0.745 389 E HN 0.504 nan 8.360 nan 0.000 0.458 390 Y N -0.074 120.039 120.300 -0.311 0.000 2.200 390 Y HA -0.186 4.371 4.550 0.013 0.000 0.290 390 Y C 2.248 177.935 175.900 -0.354 0.000 1.137 390 Y CA 1.698 59.633 58.100 -0.275 0.000 1.163 390 Y CB -0.585 37.775 38.460 -0.167 0.000 0.988 390 Y HN 0.176 nan 8.280 nan 0.000 0.518 391 C N 0.768 119.772 119.300 -0.494 0.000 2.413 391 C HA -0.214 4.253 4.460 0.012 0.000 0.276 391 C C 2.702 177.465 174.990 -0.377 0.000 1.236 391 C CA 1.610 60.304 59.018 -0.540 0.000 1.735 391 C CB -1.161 26.220 27.740 -0.598 0.000 2.031 391 C HN 0.679 nan 8.230 nan 0.000 0.474 392 E N 0.901 120.921 120.200 -0.299 0.000 2.049 392 E HA -0.261 4.096 4.350 0.012 0.000 0.198 392 E C 2.234 178.690 176.600 -0.239 0.000 1.007 392 E CA 1.493 57.758 56.400 -0.224 0.000 0.809 392 E CB -0.218 29.369 29.700 -0.189 0.000 0.749 392 E HN 0.606 nan 8.360 nan 0.000 0.450 393 R N -0.738 119.590 120.500 -0.287 0.000 2.189 393 R HA -0.007 4.341 4.340 0.012 0.000 0.223 393 R C 1.838 177.960 176.300 -0.297 0.000 1.092 393 R CA 0.960 56.902 56.100 -0.264 0.000 0.989 393 R CB 0.008 30.153 30.300 -0.259 0.000 0.876 393 R HN 0.272 nan 8.270 nan 0.000 0.457 394 M N 0.430 119.789 119.600 -0.401 0.000 2.383 394 M HA 0.116 4.604 4.480 0.012 0.000 0.247 394 M C -0.513 175.630 176.300 -0.262 0.000 1.117 394 M CA 0.244 55.310 55.300 -0.390 0.000 0.995 394 M CB -0.362 31.858 32.600 -0.633 0.000 1.480 394 M HN 0.131 nan 8.290 nan 0.000 0.485 395 N N 0.524 119.093 118.700 -0.218 0.000 2.738 395 N HA -0.126 4.622 4.740 0.012 0.000 0.249 395 N C -0.355 175.079 175.510 -0.127 0.000 1.047 395 N CA 0.401 53.362 53.050 -0.149 0.000 0.707 395 N CB -1.855 36.563 38.487 -0.114 0.000 0.937 395 N HN 0.399 nan 8.380 nan 0.000 0.545 396 V N -4.554 115.270 119.914 -0.149 0.000 2.960 396 V HA 0.865 4.992 4.120 0.012 0.000 0.315 396 V C -2.407 173.641 176.094 -0.077 0.000 1.087 396 V CA -2.441 59.801 62.300 -0.097 0.000 0.982 396 V CB 2.097 33.856 31.823 -0.106 0.000 1.039 396 V HN -0.186 nan 8.190 nan 0.000 0.437 397 P HA 0.352 nan 4.420 nan 0.000 0.268 397 P C -0.060 177.281 177.300 0.068 0.000 1.205 397 P CA -0.121 63.011 63.100 0.053 0.000 0.771 397 P CB 0.404 32.193 31.700 0.148 0.000 0.858 398 I N -1.128 119.463 120.570 0.035 0.000 2.797 398 I HA 0.312 4.489 4.170 0.012 0.000 0.310 398 I C 0.592 176.800 176.117 0.152 0.000 0.990 398 I CA -0.813 60.505 61.300 0.030 0.000 1.228 398 I CB 0.754 38.731 38.000 -0.038 0.000 1.406 398 I HN 0.435 nan 8.210 nan 0.000 0.534 399 K N 2.428 122.953 120.400 0.208 0.000 1.699 399 K HA -0.297 4.030 4.320 0.012 0.000 0.127 399 K C 0.816 177.578 176.600 0.270 0.000 1.157 399 K CA 2.275 58.711 56.287 0.248 0.000 0.341 399 K CB -1.110 31.475 32.500 0.141 0.000 0.645 399 K HN 0.845 nan 8.250 nan 0.000 0.848 400 E N 1.589 121.826 120.200 0.061 0.000 2.474 400 E HA 0.033 4.390 4.350 0.012 0.000 0.195 400 E C 1.004 177.371 176.600 -0.389 0.000 1.039 400 E CA 0.221 56.489 56.400 -0.220 0.000 0.881 400 E CB 0.160 29.733 29.700 -0.212 0.000 0.970 400 E HN 0.301 nan 8.360 nan 0.000 0.486 401 E N 0.652 120.783 120.200 -0.115 0.000 2.333 401 E HA -0.163 4.194 4.350 0.012 0.000 0.198 401 E C 1.263 177.827 176.600 -0.061 0.000 1.007 401 E CA 0.774 57.128 56.400 -0.076 0.000 0.845 401 E CB -0.300 29.407 29.700 0.013 0.000 0.766 401 E HN 0.643 nan 8.360 nan 0.000 0.507 402 W N 0.070 121.390 121.300 0.034 0.000 2.467 402 W HA -0.008 4.660 4.660 0.012 0.000 0.275 402 W C 1.211 177.758 176.519 0.046 0.000 1.239 402 W CA -0.235 57.131 57.345 0.036 0.000 1.266 402 W CB -0.739 28.748 29.460 0.045 0.000 1.112 402 W HN -0.059 nan 8.180 nan 0.000 0.576 403 L N 2.432 123.213 121.223 -0.736 0.000 2.081 403 L HA -0.232 4.115 4.340 0.012 0.000 0.212 403 L C 2.568 179.349 176.870 -0.148 0.000 1.080 403 L CA 1.708 56.230 54.840 -0.528 0.000 0.754 403 L CB -1.276 40.382 42.059 -0.667 0.000 0.893 403 L HN -0.043 nan 8.230 nan 0.000 0.433 404 K N -0.495 119.845 120.400 -0.101 0.000 2.057 404 K HA -0.153 4.174 4.320 0.012 0.000 0.207 404 K C 1.859 178.485 176.600 0.043 0.000 1.049 404 K CA 0.841 57.115 56.287 -0.021 0.000 0.931 404 K CB -0.304 32.189 32.500 -0.012 0.000 0.714 404 K HN 0.356 nan 8.250 nan 0.000 0.440 405 E N 0.999 121.245 120.200 0.076 0.000 2.110 405 E HA -0.071 4.286 4.350 0.012 0.000 0.193 405 E C 2.212 178.910 176.600 0.163 0.000 0.988 405 E CA 0.709 57.180 56.400 0.117 0.000 0.804 405 E CB -0.172 29.605 29.700 0.129 0.000 0.745 405 E HN 0.343 nan 8.360 nan 0.000 0.458 406 I N 0.806 121.489 120.570 0.187 0.000 2.252 406 I HA -0.222 3.955 4.170 0.012 0.000 0.245 406 I C 2.478 178.719 176.117 0.207 0.000 1.102 406 I CA 0.860 62.301 61.300 0.235 0.000 1.385 406 I CB -0.378 37.785 38.000 0.271 0.000 1.064 406 I HN -0.011 nan 8.210 nan 0.000 0.414 407 A N 1.584 124.479 122.820 0.126 0.000 1.883 407 A HA -0.246 4.081 4.320 0.012 0.000 0.217 407 A C 2.302 179.955 177.584 0.115 0.000 1.186 407 A CA 2.174 54.272 52.037 0.102 0.000 0.624 407 A CB -0.868 18.163 19.000 0.051 0.000 0.822 407 A HN 0.564 nan 8.150 nan 0.000 0.444 408 I N -3.342 117.302 120.570 0.122 0.000 2.252 408 I HA -0.194 3.983 4.170 0.012 0.000 0.245 408 I C 2.284 178.497 176.117 0.160 0.000 1.102 408 I CA 2.017 63.388 61.300 0.118 0.000 1.385 408 I CB -0.558 37.501 38.000 0.097 0.000 1.064 408 I HN 0.300 nan 8.210 nan 0.000 0.414 409 Y N 1.566 121.911 120.300 0.075 0.000 2.333 409 Y HA -0.202 4.356 4.550 0.012 0.000 0.290 409 Y C 2.501 178.453 175.900 0.088 0.000 1.144 409 Y CA 2.089 60.240 58.100 0.085 0.000 1.228 409 Y CB -0.234 38.289 38.460 0.105 0.000 0.985 409 Y HN 0.439 nan 8.280 nan 0.000 0.542 410 E N -0.041 120.247 120.200 0.147 0.000 2.028 410 E HA -0.213 4.144 4.350 0.012 0.000 0.191 410 E C 2.003 178.602 176.600 -0.002 0.000 0.988 410 E CA 1.409 57.850 56.400 0.068 0.000 0.799 410 E CB 0.037 29.820 29.700 0.139 0.000 0.755 410 E HN 0.449 nan 8.360 nan 0.000 0.447 411 K N 0.569 120.984 120.400 0.024 0.000 1.978 411 K HA -0.175 4.153 4.320 0.012 0.000 0.214 411 K C 2.199 178.784 176.600 -0.026 0.000 1.049 411 K CA 1.914 58.203 56.287 0.004 0.000 0.939 411 K CB -0.139 32.373 32.500 0.020 0.000 0.721 411 K HN 0.142 nan 8.250 nan 0.000 0.441 412 E N 0.107 120.292 120.200 -0.024 0.000 2.208 412 E HA -0.102 4.255 4.350 0.012 0.000 0.193 412 E C 1.828 178.371 176.600 -0.095 0.000 0.988 412 E CA 1.026 57.404 56.400 -0.036 0.000 0.828 412 E CB 0.332 30.036 29.700 0.006 0.000 0.763 412 E HN 0.100 nan 8.360 nan 0.000 0.478 413 V N 0.005 119.790 119.914 -0.215 0.000 3.097 413 V HA -0.080 4.047 4.120 0.012 0.000 0.223 413 V C 1.817 177.747 176.094 -0.274 0.000 1.199 413 V CA 0.150 62.257 62.300 -0.323 0.000 1.260 413 V CB -0.249 31.146 31.823 -0.714 0.000 1.155 413 V HN 0.090 nan 8.190 nan 0.000 0.509 414 L N 0.266 121.290 121.223 -0.333 0.000 2.042 414 L HA -0.086 4.261 4.340 0.012 0.000 0.210 414 L C 2.182 179.005 176.870 -0.078 0.000 1.076 414 L CA 1.878 56.627 54.840 -0.152 0.000 0.749 414 L CB -1.059 40.963 42.059 -0.061 0.000 0.893 414 L HN 0.256 nan 8.230 nan 0.000 0.432 415 L N -1.445 119.735 121.223 -0.073 0.000 2.552 415 L HA -0.139 4.209 4.340 0.012 0.000 0.227 415 L C 2.054 178.895 176.870 -0.049 0.000 1.146 415 L CA 0.213 55.021 54.840 -0.055 0.000 0.858 415 L CB -0.171 41.862 42.059 -0.044 0.000 0.969 415 L HN 0.297 nan 8.230 nan 0.000 0.451 416 Q N -0.376 119.391 119.800 -0.055 0.000 2.432 416 Q HA 0.052 4.399 4.340 0.012 0.000 0.205 416 Q C 0.703 176.683 176.000 -0.033 0.000 0.945 416 Q CA 0.338 56.116 55.803 -0.042 0.000 0.924 416 Q CB 0.240 28.952 28.738 -0.044 0.000 1.016 416 Q HN 0.343 nan 8.270 nan 0.000 0.503 417 R N 0.000 120.480 120.500 -0.033 0.000 2.786 417 R HA 0.000 4.347 4.340 0.012 0.000 0.208 417 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 417 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 417 R HN 0.000 nan 8.270 nan 0.000 0.535