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 2abr_1_D DATA FIRST_RESID 6 DATA SEQUENCE TKLGVHSEAG KLRKVMVCSP GLAHQRLTPS NCDELLFDDV IWVNQAKRDH DATA SEQUENCE FDFVTKMRER GIDVLEMHNL LTETIQNPEA LKWILDRKIT ADSVGLGLTS DATA SEQUENCE ELRSWLESLE PRKLAEYLIG GVAADDLPAS EGANILKMYR EYLGHSSFLL DATA SEQUENCE PPLPNTQFTR DTTCWIYGGV TLNPMYWPAR RQETLLTTAI YKFHPEFANA DATA SEQUENCE EFEIWYGDPD KDHGSSTLEG GDVMPIGNGV VLIGMGERSS RQAIGQVAQS DATA SEQUENCE LFAKGAAERV IVAGLPKSRX XMHLATVFSF CDRDLVTVFP EVVKEIVPFS DATA SEQUENCE LRPDPSSPYG MNIRREEKTF LEVVAESLGL KKLRVVETGX XXXXXXREQW DATA SEQUENCE DDGNNVVCLE PGVVVGYDRN TYTNTLLRKA GVEVITISAS ELGRGRGGGH DATA SEQUENCE XMTCPIVRDP I 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.691 174.700 -0.015 0.000 1.109 6 T CA 0.000 62.085 62.100 -0.024 0.000 1.349 6 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 7 K N 2.108 122.517 120.400 0.014 0.000 2.180 7 K HA 0.565 4.883 4.320 -0.002 0.000 0.251 7 K C 0.536 177.164 176.600 0.046 0.000 1.014 7 K CA -0.786 55.528 56.287 0.044 0.000 0.913 7 K CB 0.463 33.018 32.500 0.092 0.000 1.008 7 K HN 0.579 nan 8.250 nan 0.000 0.490 8 L N 1.688 122.929 121.223 0.030 0.000 2.499 8 L HA 0.248 4.586 4.340 -0.002 0.000 0.273 8 L C 0.617 177.540 176.870 0.089 0.000 1.195 8 L CA 0.326 55.120 54.840 -0.078 0.000 0.882 8 L CB -0.018 41.914 42.059 -0.211 0.000 1.133 8 L HN 0.834 nan 8.230 nan 0.000 0.483 9 G N 2.547 111.374 108.800 0.045 0.000 2.433 9 G HA2 0.365 4.324 3.960 -0.002 0.000 0.306 9 G HA3 0.365 4.324 3.960 -0.002 0.000 0.306 9 G C -1.724 173.227 174.900 0.085 0.000 1.627 9 G CA -0.632 44.575 45.100 0.178 0.000 0.893 9 G HN 0.264 nan 8.290 nan 0.000 0.648 10 V N 3.069 122.931 119.914 -0.087 0.000 2.357 10 V HA 0.459 4.578 4.120 -0.002 0.000 0.284 10 V C 0.151 176.109 176.094 -0.226 0.000 1.018 10 V CA -0.635 61.627 62.300 -0.063 0.000 0.841 10 V CB 1.168 32.974 31.823 -0.029 0.000 0.991 10 V HN 0.867 nan 8.190 nan 0.000 0.437 11 H N 2.911 122.039 119.070 0.095 0.000 2.581 11 H HA 0.403 4.958 4.556 -0.002 0.000 0.275 11 H C 0.586 176.012 175.328 0.164 0.000 1.126 11 H CA 0.508 56.701 56.048 0.242 0.000 1.097 11 H CB 1.167 31.102 29.762 0.289 0.000 1.626 11 H HN 0.753 nan 8.280 nan 0.000 0.565 12 S N -0.873 114.892 115.700 0.108 0.000 2.654 12 S HA 0.166 4.635 4.470 -0.002 0.000 0.267 12 S C -0.093 174.494 174.600 -0.023 0.000 1.151 12 S CA -0.777 57.441 58.200 0.029 0.000 0.873 12 S CB 2.309 65.521 63.200 0.020 0.000 1.181 12 S HN 0.071 nan 8.310 nan 0.000 0.489 13 E N -0.378 119.764 120.200 -0.096 0.000 2.414 13 E HA 0.321 4.670 4.350 -0.002 0.000 0.208 13 E C 1.689 178.272 176.600 -0.028 0.000 0.820 13 E CA 0.801 57.185 56.400 -0.027 0.000 1.143 13 E CB 0.741 30.452 29.700 0.018 0.000 1.150 13 E HN 0.694 nan 8.360 nan 0.000 0.540 14 A N 1.377 124.115 122.820 -0.137 0.000 2.132 14 A HA 0.273 4.592 4.320 -0.002 0.000 0.213 14 A C 1.388 178.950 177.584 -0.036 0.000 1.154 14 A CA 0.731 52.725 52.037 -0.072 0.000 0.753 14 A CB -0.214 18.709 19.000 -0.127 0.000 0.826 14 A HN 0.139 nan 8.150 nan 0.000 0.469 15 G N -0.406 108.374 108.800 -0.033 0.000 2.611 15 G HA2 0.315 4.274 3.960 -0.002 0.000 0.273 15 G HA3 0.315 4.274 3.960 -0.002 0.000 0.273 15 G C 0.002 174.899 174.900 -0.005 0.000 1.305 15 G CA -0.589 44.503 45.100 -0.013 0.000 1.010 15 G HN 0.204 nan 8.290 nan 0.000 0.509 16 K N -0.154 120.243 120.400 -0.005 0.000 2.379 16 K HA 0.125 4.444 4.320 -0.002 0.000 0.284 16 K C -0.813 175.779 176.600 -0.013 0.000 1.044 16 K CA -0.488 55.793 56.287 -0.011 0.000 0.974 16 K CB 0.866 33.357 32.500 -0.015 0.000 0.962 16 K HN 0.186 nan 8.250 nan 0.000 0.474 17 L N 6.180 127.391 121.223 -0.020 0.000 2.261 17 L HA 0.224 4.563 4.340 -0.002 0.000 0.289 17 L C 0.979 177.822 176.870 -0.045 0.000 1.059 17 L CA 0.475 55.297 54.840 -0.030 0.000 0.816 17 L CB 0.710 42.752 42.059 -0.028 0.000 1.191 17 L HN 0.645 nan 8.230 nan 0.000 0.431 18 R N 2.896 123.363 120.500 -0.055 0.000 2.142 18 R HA 0.254 4.593 4.340 -0.002 0.000 0.204 18 R C -0.045 176.200 176.300 -0.091 0.000 1.059 18 R CA 0.189 56.249 56.100 -0.067 0.000 1.055 18 R CB 0.499 30.761 30.300 -0.063 0.000 0.976 18 R HN 0.420 nan 8.270 nan 0.000 0.483 19 K N 1.416 121.748 120.400 -0.113 0.000 2.652 19 K HA 0.216 4.535 4.320 -0.002 0.000 0.249 19 K C -1.487 175.026 176.600 -0.144 0.000 0.986 19 K CA -0.338 55.866 56.287 -0.138 0.000 0.867 19 K CB 1.988 34.379 32.500 -0.183 0.000 1.201 19 K HN -0.040 nan 8.250 nan 0.000 0.450 20 V N 1.109 120.956 119.914 -0.111 0.000 2.914 20 V HA 0.708 4.827 4.120 -0.002 0.000 0.314 20 V C -0.644 175.416 176.094 -0.056 0.000 1.084 20 V CA -1.104 61.142 62.300 -0.090 0.000 0.963 20 V CB 1.950 33.720 31.823 -0.089 0.000 1.025 20 V HN 0.900 nan 8.190 nan 0.000 0.432 21 M N 4.258 123.853 119.600 -0.009 0.000 2.598 21 M HA 0.893 5.372 4.480 -0.002 0.000 0.317 21 M C -1.144 175.174 176.300 0.029 0.000 1.179 21 M CA -0.571 54.744 55.300 0.024 0.000 0.936 21 M CB 2.041 34.690 32.600 0.081 0.000 1.713 21 M HN 1.269 nan 8.290 nan 0.000 0.460 22 V N 0.319 120.256 119.914 0.039 0.000 3.258 22 V HA 0.796 4.915 4.120 -0.002 0.000 0.299 22 V C -1.932 174.240 176.094 0.130 0.000 1.376 22 V CA -1.006 61.347 62.300 0.090 0.000 1.063 22 V CB 1.512 33.340 31.823 0.010 0.000 1.103 22 V HN 1.097 nan 8.190 nan 0.000 0.451 23 C N 2.259 121.663 119.300 0.174 0.000 2.716 23 C HA 0.802 5.260 4.460 -0.002 0.000 0.366 23 C C 0.155 174.970 174.990 -0.290 0.000 1.073 23 C CA 0.498 59.538 59.018 0.037 0.000 1.260 23 C CB 0.734 28.505 27.740 0.053 0.000 1.755 23 C HN 1.590 nan 8.230 nan 0.000 0.475 24 S N 5.446 120.834 115.700 -0.519 0.000 2.646 24 S HA 0.721 5.189 4.470 -0.002 0.000 0.276 24 S C -2.925 171.426 174.600 -0.415 0.000 1.222 24 S CA -1.120 56.489 58.200 -0.985 0.000 1.014 24 S CB 0.938 63.692 63.200 -0.744 0.000 0.991 24 S HN 0.633 nan 8.310 nan 0.000 0.533 25 P HA 0.255 nan 4.420 nan 0.000 0.261 25 P C 0.368 177.588 177.300 -0.133 0.000 1.173 25 P CA 0.494 63.337 63.100 -0.427 0.000 0.760 25 P CB 0.178 31.522 31.700 -0.593 0.000 0.783 26 G N 1.425 110.339 108.800 0.189 0.000 3.253 26 G HA2 0.238 4.197 3.960 -0.002 0.000 0.175 26 G HA3 0.238 4.197 3.960 -0.002 0.000 0.175 26 G C 0.275 175.203 174.900 0.048 0.000 1.098 26 G CA -0.419 44.711 45.100 0.050 0.000 0.790 26 G HN 0.473 nan 8.290 nan 0.000 0.648 27 L N 1.000 122.214 121.223 -0.016 0.000 2.056 27 L HA 0.194 4.533 4.340 -0.002 0.000 0.207 27 L C 2.995 179.789 176.870 -0.126 0.000 1.078 27 L CA 2.902 57.684 54.840 -0.097 0.000 0.749 27 L CB -0.909 41.025 42.059 -0.208 0.000 0.901 27 L HN 0.555 nan 8.230 nan 0.000 0.433 28 A N -0.909 121.798 122.820 -0.189 0.000 1.997 28 A HA -0.318 4.001 4.320 -0.002 0.000 0.221 28 A C 2.038 179.394 177.584 -0.380 0.000 1.172 28 A CA 2.356 54.191 52.037 -0.336 0.000 0.645 28 A CB -1.127 17.605 19.000 -0.445 0.000 0.813 28 A HN 0.756 nan 8.150 nan 0.000 0.454 29 H N -1.289 117.670 119.070 -0.185 0.000 2.525 29 H HA 0.090 4.645 4.556 -0.002 0.000 0.275 29 H C 2.159 177.437 175.328 -0.084 0.000 0.984 29 H CA 1.083 57.018 56.048 -0.190 0.000 1.264 29 H CB 0.048 29.696 29.762 -0.190 0.000 1.432 29 H HN 0.626 nan 8.280 nan 0.000 0.549 30 Q N 0.350 120.181 119.800 0.051 0.000 2.230 30 Q HA -0.031 4.308 4.340 -0.002 0.000 0.202 30 Q C 1.746 177.776 176.000 0.050 0.000 0.963 30 Q CA 0.753 56.587 55.803 0.052 0.000 0.866 30 Q CB 0.148 28.903 28.738 0.029 0.000 0.931 30 Q HN 0.405 nan 8.270 nan 0.000 0.452 31 R N 0.186 120.697 120.500 0.019 0.000 2.236 31 R HA 0.069 4.408 4.340 -0.002 0.000 0.208 31 R C 0.258 176.618 176.300 0.101 0.000 1.036 31 R CA 0.109 56.259 56.100 0.084 0.000 1.001 31 R CB -0.008 30.321 30.300 0.049 0.000 0.896 31 R HN 0.164 nan 8.270 nan 0.000 0.464 32 L N 2.183 123.430 121.223 0.040 0.000 2.513 32 L HA 0.024 4.363 4.340 -0.002 0.000 0.272 32 L C 0.557 177.477 176.870 0.083 0.000 1.187 32 L CA 0.352 55.226 54.840 0.057 0.000 0.895 32 L CB 0.303 42.383 42.059 0.036 0.000 1.147 32 L HN 0.149 nan 8.230 nan 0.000 0.483 33 T N 0.120 114.725 114.554 0.084 0.000 2.900 33 T HA 0.402 4.751 4.350 -0.002 0.000 0.295 33 T C -2.147 172.589 174.700 0.060 0.000 1.044 33 T CA -1.967 60.173 62.100 0.067 0.000 0.995 33 T CB 2.314 71.215 68.868 0.054 0.000 1.072 33 T HN 0.187 nan 8.240 nan 0.000 0.473 34 P HA -0.130 nan 4.420 nan 0.000 0.218 34 P C 1.307 178.630 177.300 0.038 0.000 1.146 34 P CA 1.288 64.415 63.100 0.045 0.000 0.820 34 P CB -0.064 31.654 31.700 0.030 0.000 0.778 35 S N -1.752 113.967 115.700 0.032 0.000 2.593 35 S HA 0.008 4.477 4.470 -0.002 0.000 0.217 35 S C 1.143 175.759 174.600 0.026 0.000 0.966 35 S CA 0.623 58.836 58.200 0.022 0.000 0.914 35 S CB -0.864 62.343 63.200 0.011 0.000 0.776 35 S HN 0.333 nan 8.310 nan 0.000 0.523 36 N N 0.183 118.910 118.700 0.045 0.000 2.166 36 N HA 0.017 4.755 4.740 -0.002 0.000 0.222 36 N C 1.323 176.873 175.510 0.066 0.000 1.282 36 N CA 0.400 53.484 53.050 0.056 0.000 0.890 36 N CB -0.931 37.603 38.487 0.079 0.000 1.114 36 N HN 0.469 nan 8.380 nan 0.000 0.494 37 C N -0.636 118.711 119.300 0.079 0.000 2.460 37 C HA 0.124 4.583 4.460 -0.002 0.000 0.291 37 C C 1.440 176.475 174.990 0.075 0.000 1.493 37 C CA -0.220 58.862 59.018 0.107 0.000 1.748 37 C CB -0.869 26.971 27.740 0.167 0.000 1.656 37 C HN 0.237 nan 8.230 nan 0.000 0.576 38 D N 2.205 122.629 120.400 0.039 0.000 2.104 38 D HA -0.176 4.463 4.640 -0.002 0.000 0.194 38 D C 1.968 178.252 176.300 -0.028 0.000 0.994 38 D CA 2.259 56.260 54.000 0.003 0.000 0.830 38 D CB -0.407 40.394 40.800 0.000 0.000 0.959 38 D HN 0.954 nan 8.370 nan 0.000 0.452 39 E N -0.368 119.826 120.200 -0.010 0.000 2.624 39 E HA 0.075 4.424 4.350 -0.002 0.000 0.210 39 E C 0.368 176.957 176.600 -0.018 0.000 0.997 39 E CA -0.131 56.249 56.400 -0.033 0.000 0.999 39 E CB 0.358 30.055 29.700 -0.005 0.000 1.040 39 E HN -0.022 nan 8.360 nan 0.000 0.469 40 L N 1.295 122.522 121.223 0.007 0.000 3.066 40 L HA 0.341 4.679 4.340 -0.002 0.000 0.265 40 L C 0.494 177.396 176.870 0.054 0.000 1.232 40 L CA -0.403 54.450 54.840 0.023 0.000 1.031 40 L CB -0.026 42.045 42.059 0.020 0.000 1.379 40 L HN 0.375 nan 8.230 nan 0.000 0.563 41 L N 0.152 121.361 121.223 -0.023 0.000 3.660 41 L HA -0.294 4.045 4.340 -0.002 0.000 0.440 41 L C -0.878 176.124 176.870 0.219 0.000 1.262 41 L CA 0.571 55.392 54.840 -0.033 0.000 0.837 41 L CB -0.856 41.147 42.059 -0.094 0.000 1.689 41 L HN 0.171 nan 8.230 nan 0.000 0.890 42 F N -0.599 119.350 119.950 -0.002 0.000 2.561 42 F HA 0.215 4.741 4.527 -0.002 0.000 0.313 42 F C 0.898 176.721 175.800 0.040 0.000 1.126 42 F CA -0.562 57.478 58.000 0.066 0.000 0.918 42 F CB 1.385 40.441 39.000 0.093 0.000 1.199 42 F HN 0.034 nan 8.300 nan 0.000 0.444 43 D N 1.864 122.175 120.400 -0.148 0.000 2.097 43 D HA -0.107 4.532 4.640 -0.002 0.000 0.197 43 D C 0.045 176.353 176.300 0.014 0.000 0.984 43 D CA 1.747 55.698 54.000 -0.082 0.000 0.826 43 D CB 0.210 40.923 40.800 -0.145 0.000 0.973 43 D HN 0.483 nan 8.370 nan 0.000 0.460 44 D N -1.481 118.961 120.400 0.070 0.000 2.559 44 D HA 0.306 4.945 4.640 -0.002 0.000 0.250 44 D C -1.105 175.363 176.300 0.279 0.000 1.135 44 D CA -0.722 53.361 54.000 0.138 0.000 0.955 44 D CB 2.353 43.200 40.800 0.079 0.000 1.442 44 D HN -0.186 nan 8.370 nan 0.000 0.471 45 V N 1.951 121.984 119.914 0.198 0.000 2.546 45 V HA 0.438 4.557 4.120 -0.002 0.000 0.284 45 V C 0.447 176.659 176.094 0.196 0.000 1.050 45 V CA -0.495 61.925 62.300 0.201 0.000 0.981 45 V CB 0.866 32.767 31.823 0.129 0.000 0.990 45 V HN 0.379 nan 8.190 nan 0.000 0.474 46 I N -0.275 120.428 120.570 0.222 0.000 2.693 46 I HA 0.522 4.691 4.170 -0.002 0.000 0.303 46 I C -0.719 175.554 176.117 0.259 0.000 1.025 46 I CA -0.912 60.525 61.300 0.229 0.000 1.086 46 I CB 1.641 39.784 38.000 0.238 0.000 1.268 46 I HN 0.601 nan 8.210 nan 0.000 0.440 47 W N 4.548 125.875 121.300 0.045 0.000 2.489 47 W HA 0.231 4.890 4.660 -0.002 0.000 0.327 47 W C 0.442 176.967 176.519 0.009 0.000 1.436 47 W CA -0.478 56.883 57.345 0.026 0.000 1.315 47 W CB 0.510 29.984 29.460 0.024 0.000 1.373 47 W HN 0.413 nan 8.180 nan 0.000 0.557 48 V N 5.714 125.758 119.914 0.216 0.000 2.446 48 V HA -0.253 3.866 4.120 -0.002 0.000 0.244 48 V C 2.126 178.135 176.094 -0.141 0.000 1.039 48 V CA 1.600 63.906 62.300 0.009 0.000 1.045 48 V CB -0.486 31.365 31.823 0.045 0.000 0.681 48 V HN 0.515 nan 8.190 nan 0.000 0.459 49 N N 0.336 118.913 118.700 -0.205 0.000 2.104 49 N HA -0.209 4.530 4.740 -0.002 0.000 0.190 49 N C 1.885 177.077 175.510 -0.530 0.000 1.024 49 N CA 1.445 54.288 53.050 -0.345 0.000 0.853 49 N CB -0.329 37.970 38.487 -0.315 0.000 1.008 49 N HN 0.414 nan 8.380 nan 0.000 0.424 50 Q N 0.607 119.881 119.800 -0.877 0.000 2.167 50 Q HA 0.140 4.478 4.340 -0.002 0.000 0.202 50 Q C 1.730 177.559 176.000 -0.286 0.000 0.970 50 Q CA 1.473 56.836 55.803 -0.734 0.000 0.855 50 Q CB -0.451 27.819 28.738 -0.780 0.000 0.911 50 Q HN 0.341 nan 8.270 nan 0.000 0.438 51 A N 0.486 123.193 122.820 -0.188 0.000 1.897 51 A HA -0.133 4.186 4.320 -0.002 0.000 0.215 51 A C 1.958 179.513 177.584 -0.048 0.000 1.181 51 A CA 1.332 53.323 52.037 -0.075 0.000 0.620 51 A CB -0.370 18.573 19.000 -0.095 0.000 0.821 51 A HN 0.337 nan 8.150 nan 0.000 0.443 52 K N -0.281 120.052 120.400 -0.112 0.000 2.074 52 K HA -0.196 4.122 4.320 -0.002 0.000 0.209 52 K C 2.286 178.903 176.600 0.028 0.000 1.048 52 K CA 1.643 57.889 56.287 -0.068 0.000 0.926 52 K CB -0.260 32.157 32.500 -0.139 0.000 0.713 52 K HN 0.428 nan 8.250 nan 0.000 0.444 53 R N 0.880 121.356 120.500 -0.041 0.000 2.070 53 R HA -0.131 4.208 4.340 -0.002 0.000 0.232 53 R C 1.979 178.352 176.300 0.120 0.000 1.138 53 R CA 1.558 57.666 56.100 0.013 0.000 0.936 53 R CB -0.470 29.780 30.300 -0.083 0.000 0.839 53 R HN 0.234 nan 8.270 nan 0.000 0.429 54 D N -0.261 120.186 120.400 0.078 0.000 2.149 54 D HA -0.212 4.426 4.640 -0.002 0.000 0.194 54 D C 1.841 178.266 176.300 0.208 0.000 1.001 54 D CA 1.302 55.376 54.000 0.124 0.000 0.849 54 D CB -0.367 40.497 40.800 0.108 0.000 0.939 54 D HN 0.366 nan 8.370 nan 0.000 0.449 55 H N -0.653 118.501 119.070 0.140 0.000 2.333 55 H HA -0.097 4.458 4.556 -0.002 0.000 0.302 55 H C 2.184 177.625 175.328 0.188 0.000 1.075 55 H CA 0.928 57.095 56.048 0.198 0.000 1.348 55 H CB -0.454 29.372 29.762 0.107 0.000 1.393 55 H HN 0.139 nan 8.280 nan 0.000 0.509 56 F N 1.674 121.696 119.950 0.120 0.000 2.043 56 F HA -0.269 4.257 4.527 -0.002 0.000 0.297 56 F C 2.428 178.225 175.800 -0.004 0.000 1.121 56 F CA 2.190 60.202 58.000 0.020 0.000 1.199 56 F CB -0.522 38.486 39.000 0.014 0.000 0.968 56 F HN 0.200 nan 8.300 nan 0.000 0.478 57 D N 0.111 120.600 120.400 0.149 0.000 2.269 57 D HA -0.348 4.291 4.640 -0.002 0.000 0.191 57 D C 2.150 178.421 176.300 -0.048 0.000 1.007 57 D CA 2.191 56.205 54.000 0.023 0.000 0.855 57 D CB -0.798 40.058 40.800 0.094 0.000 0.979 57 D HN 0.284 nan 8.370 nan 0.000 0.452 58 F N 0.881 120.731 119.950 -0.166 0.000 2.053 58 F HA -0.318 4.208 4.527 -0.002 0.000 0.295 58 F C 2.290 177.919 175.800 -0.285 0.000 1.102 58 F CA 1.539 59.407 58.000 -0.221 0.000 1.225 58 F CB -1.225 37.619 39.000 -0.261 0.000 0.961 58 F HN 0.017 nan 8.300 nan 0.000 0.495 59 V N 0.527 120.158 119.914 -0.471 0.000 2.214 59 V HA -0.425 3.694 4.120 -0.002 0.000 0.247 59 V C 2.386 178.199 176.094 -0.468 0.000 1.051 59 V CA 3.126 65.067 62.300 -0.598 0.000 1.003 59 V CB -1.275 30.233 31.823 -0.525 0.000 0.635 59 V HN 0.547 nan 8.190 nan 0.000 0.447 60 T N 0.290 114.481 114.554 -0.605 0.000 2.594 60 T HA -0.355 3.994 4.350 -0.002 0.000 0.266 60 T C 1.744 176.298 174.700 -0.243 0.000 1.070 60 T CA 2.143 63.968 62.100 -0.460 0.000 1.166 60 T CB -0.498 68.068 68.868 -0.503 0.000 0.862 60 T HN 0.484 nan 8.240 nan 0.000 0.436 61 K N 0.595 120.894 120.400 -0.168 0.000 2.211 61 K HA 0.012 4.331 4.320 -0.002 0.000 0.204 61 K C 2.384 178.947 176.600 -0.062 0.000 1.047 61 K CA 1.105 57.350 56.287 -0.070 0.000 0.935 61 K CB -0.287 32.215 32.500 0.004 0.000 0.728 61 K HN 0.463 nan 8.250 nan 0.000 0.452 62 M N -0.281 119.255 119.600 -0.107 0.000 2.216 62 M HA -0.063 4.416 4.480 -0.002 0.000 0.264 62 M C 2.374 178.601 176.300 -0.122 0.000 1.080 62 M CA 1.142 56.376 55.300 -0.110 0.000 1.153 62 M CB -0.231 32.255 32.600 -0.190 0.000 1.356 62 M HN 0.015 nan 8.290 nan 0.000 0.432 63 R N 1.421 121.824 120.500 -0.162 0.000 2.070 63 R HA -0.185 4.154 4.340 -0.002 0.000 0.233 63 R C 1.769 178.010 176.300 -0.098 0.000 1.137 63 R CA 2.011 58.030 56.100 -0.134 0.000 0.945 63 R CB -0.371 29.835 30.300 -0.156 0.000 0.845 63 R HN 0.479 nan 8.270 nan 0.000 0.430 64 E N -0.013 120.127 120.200 -0.100 0.000 2.504 64 E HA -0.225 4.124 4.350 -0.002 0.000 0.206 64 E C 0.746 177.314 176.600 -0.054 0.000 1.109 64 E CA 1.091 57.448 56.400 -0.070 0.000 0.906 64 E CB -0.079 29.580 29.700 -0.069 0.000 0.843 64 E HN 0.290 nan 8.360 nan 0.000 0.584 65 R N -1.062 119.405 120.500 -0.057 0.000 2.572 65 R HA 0.232 4.571 4.340 -0.002 0.000 0.370 65 R C 0.828 177.102 176.300 -0.044 0.000 1.005 65 R CA 0.260 56.334 56.100 -0.044 0.000 1.146 65 R CB 1.446 31.722 30.300 -0.039 0.000 1.390 65 R HN 0.328 nan 8.270 nan 0.000 0.553 66 G N 1.445 110.215 108.800 -0.051 0.000 2.561 66 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.203 66 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.203 66 G C 0.245 175.109 174.900 -0.059 0.000 1.101 66 G CA -0.583 44.487 45.100 -0.049 0.000 0.711 66 G HN 0.130 nan 8.290 nan 0.000 0.511 67 I N 2.720 123.249 120.570 -0.068 0.000 2.906 67 I HA 0.069 4.238 4.170 -0.002 0.000 0.301 67 I C 0.430 176.496 176.117 -0.086 0.000 1.221 67 I CA 0.415 61.668 61.300 -0.079 0.000 1.435 67 I CB 0.488 38.434 38.000 -0.090 0.000 1.345 67 I HN 0.250 nan 8.210 nan 0.000 0.558 68 D N 7.563 127.914 120.400 -0.082 0.000 2.441 68 D HA 0.110 4.749 4.640 -0.002 0.000 0.243 68 D C -0.536 175.712 176.300 -0.087 0.000 1.257 68 D CA -0.145 53.808 54.000 -0.079 0.000 1.027 68 D CB 0.204 40.955 40.800 -0.080 0.000 1.084 68 D HN 0.093 nan 8.370 nan 0.000 0.514 69 V N 4.854 124.711 119.914 -0.095 0.000 2.461 69 V HA 0.251 4.369 4.120 -0.002 0.000 0.275 69 V C 0.564 176.621 176.094 -0.063 0.000 1.047 69 V CA -0.558 61.678 62.300 -0.107 0.000 0.955 69 V CB 0.898 32.622 31.823 -0.165 0.000 0.988 69 V HN 0.320 nan 8.190 nan 0.000 0.471 70 L N 4.378 125.578 121.223 -0.039 0.000 2.325 70 L HA 0.574 4.913 4.340 -0.002 0.000 0.281 70 L C 0.122 176.996 176.870 0.008 0.000 1.004 70 L CA -0.287 54.553 54.840 -0.000 0.000 0.823 70 L CB 1.752 43.833 42.059 0.038 0.000 1.236 70 L HN 0.566 nan 8.230 nan 0.000 0.415 71 E N 3.393 123.606 120.200 0.021 0.000 2.174 71 E HA 0.180 4.529 4.350 -0.002 0.000 0.282 71 E C 0.483 177.109 176.600 0.043 0.000 0.992 71 E CA -0.327 56.102 56.400 0.047 0.000 0.803 71 E CB 1.721 31.463 29.700 0.069 0.000 1.090 71 E HN 0.665 nan 8.360 nan 0.000 0.396 72 M N 3.616 123.242 119.600 0.044 0.000 2.399 72 M HA -0.300 4.179 4.480 -0.002 0.000 0.263 72 M C 1.449 177.754 176.300 0.007 0.000 1.067 72 M CA 1.956 57.251 55.300 -0.008 0.000 1.084 72 M CB -0.477 32.108 32.600 -0.025 0.000 1.252 72 M HN 0.737 nan 8.290 nan 0.000 0.454 73 H N -0.257 118.783 119.070 -0.049 0.000 2.278 73 H HA -0.269 4.286 4.556 -0.002 0.000 0.287 73 H C 1.757 177.070 175.328 -0.026 0.000 1.107 73 H CA 2.768 58.792 56.048 -0.041 0.000 1.192 73 H CB -0.676 29.061 29.762 -0.042 0.000 1.346 73 H HN 0.487 nan 8.280 nan 0.000 0.478 74 N N -0.055 118.725 118.700 0.134 0.000 2.018 74 N HA -0.156 4.583 4.740 -0.002 0.000 0.196 74 N C 1.746 177.287 175.510 0.051 0.000 1.043 74 N CA 1.564 54.661 53.050 0.078 0.000 0.856 74 N CB -0.301 38.224 38.487 0.064 0.000 1.042 74 N HN 0.241 nan 8.380 nan 0.000 0.423 75 L N 0.074 121.292 121.223 -0.008 0.000 2.191 75 L HA -0.102 4.237 4.340 -0.002 0.000 0.212 75 L C 2.264 179.123 176.870 -0.019 0.000 1.103 75 L CA 0.548 55.329 54.840 -0.098 0.000 0.769 75 L CB -0.305 41.590 42.059 -0.273 0.000 0.908 75 L HN 0.327 nan 8.230 nan 0.000 0.438 76 L N -0.856 120.349 121.223 -0.031 0.000 2.095 76 L HA -0.144 4.195 4.340 -0.002 0.000 0.204 76 L C 2.536 179.412 176.870 0.009 0.000 1.080 76 L CA 1.192 56.013 54.840 -0.031 0.000 0.759 76 L CB -0.267 41.740 42.059 -0.088 0.000 0.914 76 L HN 0.264 nan 8.230 nan 0.000 0.439 77 T N -0.200 114.370 114.554 0.026 0.000 2.607 77 T HA -0.290 4.059 4.350 -0.002 0.000 0.267 77 T C 1.617 176.350 174.700 0.054 0.000 1.049 77 T CA 1.971 64.092 62.100 0.036 0.000 1.162 77 T CB -0.270 68.629 68.868 0.051 0.000 0.863 77 T HN 0.393 nan 8.240 nan 0.000 0.424 78 E N 0.140 120.401 120.200 0.103 0.000 2.085 78 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 78 E C 2.529 179.205 176.600 0.127 0.000 0.994 78 E CA 1.430 57.909 56.400 0.133 0.000 0.801 78 E CB -0.215 29.630 29.700 0.241 0.000 0.743 78 E HN 0.376 nan 8.360 nan 0.000 0.453 79 T N 1.594 116.258 114.554 0.184 0.000 2.652 79 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 79 T C 1.879 176.588 174.700 0.015 0.000 1.039 79 T CA 1.323 63.504 62.100 0.134 0.000 1.153 79 T CB -0.199 68.741 68.868 0.119 0.000 0.863 79 T HN 0.143 nan 8.240 nan 0.000 0.428 80 I N 1.559 122.123 120.570 -0.011 0.000 2.185 80 I HA -0.269 3.900 4.170 -0.002 0.000 0.246 80 I C 2.331 178.415 176.117 -0.054 0.000 1.088 80 I CA 1.646 62.914 61.300 -0.053 0.000 1.347 80 I CB -1.476 36.498 38.000 -0.043 0.000 1.041 80 I HN 0.440 nan 8.210 nan 0.000 0.415 81 Q N 0.740 120.526 119.800 -0.024 0.000 2.449 81 Q HA -0.154 4.185 4.340 -0.002 0.000 0.214 81 Q C 0.892 176.873 176.000 -0.030 0.000 0.986 81 Q CA 0.507 56.296 55.803 -0.023 0.000 0.893 81 Q CB -0.462 28.273 28.738 -0.006 0.000 0.940 81 Q HN 0.460 nan 8.270 nan 0.000 0.477 82 N N 0.737 119.411 118.700 -0.044 0.000 2.437 82 N HA 0.064 4.803 4.740 -0.002 0.000 0.243 82 N C -2.251 173.196 175.510 -0.105 0.000 1.041 82 N CA -2.051 50.970 53.050 -0.048 0.000 0.940 82 N CB 1.358 39.840 38.487 -0.008 0.000 1.133 82 N HN -0.197 nan 8.380 nan 0.000 0.506 83 P HA -0.152 nan 4.420 nan 0.000 0.216 83 P C 0.870 178.105 177.300 -0.108 0.000 1.153 83 P CA 1.330 64.388 63.100 -0.071 0.000 0.858 83 P CB 0.444 32.125 31.700 -0.031 0.000 0.789 84 E N -0.793 119.347 120.200 -0.099 0.000 2.077 84 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 84 E C 2.058 178.406 176.600 -0.420 0.000 0.989 84 E CA 1.188 57.537 56.400 -0.085 0.000 0.800 84 E CB -0.445 29.333 29.700 0.130 0.000 0.746 84 E HN 0.134 nan 8.360 nan 0.000 0.452 85 A N 1.586 123.850 122.820 -0.927 0.000 1.858 85 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 85 A C 2.186 179.456 177.584 -0.523 0.000 1.190 85 A CA 0.918 52.018 52.037 -1.562 0.000 0.617 85 A CB -0.781 17.493 19.000 -1.209 0.000 0.827 85 A HN 0.262 nan 8.150 nan 0.000 0.443 86 L N -0.442 120.605 121.223 -0.293 0.000 2.081 86 L HA -0.245 4.094 4.340 -0.002 0.000 0.212 86 L C 2.597 179.429 176.870 -0.063 0.000 1.080 86 L CA 2.482 57.243 54.840 -0.132 0.000 0.754 86 L CB -0.428 41.568 42.059 -0.106 0.000 0.893 86 L HN 0.608 nan 8.230 nan 0.000 0.433 87 K N -0.832 119.532 120.400 -0.061 0.000 2.001 87 K HA -0.268 4.051 4.320 -0.002 0.000 0.208 87 K C 1.966 178.593 176.600 0.044 0.000 1.048 87 K CA 1.673 57.955 56.287 -0.008 0.000 0.932 87 K CB -0.503 31.998 32.500 0.002 0.000 0.715 87 K HN 0.257 nan 8.250 nan 0.000 0.437 88 W N 1.771 123.007 121.300 -0.106 0.000 2.278 88 W HA -0.351 4.308 4.660 -0.002 0.000 0.339 88 W C 1.800 178.303 176.519 -0.028 0.000 1.348 88 W CA 2.701 60.029 57.345 -0.028 0.000 1.289 88 W CB -0.576 28.887 29.460 0.005 0.000 1.124 88 W HN 0.113 nan 8.180 nan 0.000 0.469 89 I N -0.295 120.491 120.570 0.361 0.000 2.127 89 I HA -0.397 3.772 4.170 -0.002 0.000 0.241 89 I C 2.437 178.571 176.117 0.028 0.000 1.075 89 I CA 1.756 63.187 61.300 0.219 0.000 1.334 89 I CB -0.859 37.231 38.000 0.150 0.000 1.040 89 I HN 0.077 nan 8.210 nan 0.000 0.405 90 L N -0.067 121.159 121.223 0.004 0.000 2.141 90 L HA -0.211 4.128 4.340 -0.002 0.000 0.209 90 L C 1.932 178.774 176.870 -0.048 0.000 1.094 90 L CA 1.127 55.953 54.840 -0.024 0.000 0.763 90 L CB -0.782 41.260 42.059 -0.028 0.000 0.908 90 L HN 0.291 nan 8.230 nan 0.000 0.437 91 D N 0.058 120.414 120.400 -0.074 0.000 2.309 91 D HA -0.128 4.510 4.640 -0.002 0.000 0.212 91 D C 2.184 178.407 176.300 -0.128 0.000 0.968 91 D CA 0.993 54.933 54.000 -0.100 0.000 0.882 91 D CB 0.169 40.891 40.800 -0.130 0.000 0.918 91 D HN 0.393 nan 8.370 nan 0.000 0.503 92 R N -0.365 120.047 120.500 -0.148 0.000 2.167 92 R HA 0.170 4.509 4.340 -0.002 0.000 0.195 92 R C 2.063 178.314 176.300 -0.082 0.000 1.027 92 R CA -0.052 55.953 56.100 -0.158 0.000 1.114 92 R CB 0.138 30.277 30.300 -0.269 0.000 1.075 92 R HN -0.097 nan 8.270 nan 0.000 0.538 93 K N 0.720 121.090 120.400 -0.050 0.000 2.211 93 K HA 0.042 4.361 4.320 -0.002 0.000 0.203 93 K C 0.186 176.782 176.600 -0.007 0.000 1.050 93 K CA 0.832 57.110 56.287 -0.016 0.000 0.945 93 K CB 0.370 32.870 32.500 0.001 0.000 0.732 93 K HN 0.008 nan 8.250 nan 0.000 0.451 94 I N 2.228 122.788 120.570 -0.017 0.000 2.442 94 I HA 0.064 4.233 4.170 -0.002 0.000 0.279 94 I C 0.155 176.265 176.117 -0.011 0.000 1.081 94 I CA -0.145 61.153 61.300 -0.003 0.000 1.197 94 I CB 0.555 38.555 38.000 -0.000 0.000 1.394 94 I HN 0.109 nan 8.210 nan 0.000 0.488 95 T N 1.532 116.082 114.554 -0.005 0.000 2.905 95 T HA 0.666 5.014 4.350 -0.002 0.000 0.283 95 T C 0.931 175.634 174.700 0.005 0.000 1.031 95 T CA -0.040 62.054 62.100 -0.009 0.000 1.002 95 T CB 2.313 71.170 68.868 -0.019 0.000 1.200 95 T HN 0.371 nan 8.240 nan 0.000 0.560 96 A N -0.188 122.634 122.820 0.002 0.000 2.178 96 A HA 0.219 4.538 4.320 -0.002 0.000 0.211 96 A C 1.670 179.261 177.584 0.013 0.000 1.157 96 A CA 0.575 52.618 52.037 0.011 0.000 0.780 96 A CB -0.564 18.440 19.000 0.007 0.000 0.828 96 A HN 0.808 nan 8.150 nan 0.000 0.476 97 D N -0.250 120.154 120.400 0.006 0.000 2.289 97 D HA -0.031 4.608 4.640 -0.002 0.000 0.207 97 D C 2.172 178.482 176.300 0.016 0.000 0.966 97 D CA 1.506 55.510 54.000 0.007 0.000 0.868 97 D CB 0.300 41.098 40.800 -0.003 0.000 0.943 97 D HN 0.555 nan 8.370 nan 0.000 0.514 98 S N -1.150 114.562 115.700 0.019 0.000 2.694 98 S HA 0.051 4.520 4.470 -0.002 0.000 0.225 98 S C 1.995 176.622 174.600 0.046 0.000 1.012 98 S CA 0.057 58.274 58.200 0.030 0.000 0.896 98 S CB -0.175 63.038 63.200 0.021 0.000 0.838 98 S HN -0.003 nan 8.310 nan 0.000 0.604 99 V N 1.760 121.702 119.914 0.045 0.000 2.300 99 V HA 0.464 4.583 4.120 -0.002 0.000 0.241 99 V C 1.378 177.508 176.094 0.061 0.000 1.034 99 V CA 1.237 63.574 62.300 0.061 0.000 1.021 99 V CB -1.147 30.710 31.823 0.058 0.000 0.662 99 V HN 0.997 nan 8.190 nan 0.000 0.458 100 G N -1.539 107.289 108.800 0.047 0.000 2.535 100 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.662 100 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.662 100 G C -0.106 174.817 174.900 0.038 0.000 1.417 100 G CA -0.249 44.879 45.100 0.047 0.000 0.866 100 G HN 0.115 nan 8.290 nan 0.000 0.647 101 L N 0.987 122.229 121.223 0.032 0.000 2.058 101 L HA -0.251 4.088 4.340 -0.002 0.000 0.226 101 L C 2.949 179.833 176.870 0.023 0.000 1.089 101 L CA 2.663 57.518 54.840 0.024 0.000 0.799 101 L CB -0.332 41.741 42.059 0.023 0.000 0.900 101 L HN 0.902 nan 8.230 nan 0.000 0.442 102 G N -1.420 107.397 108.800 0.028 0.000 2.744 102 G HA2 0.073 4.032 3.960 -0.002 0.000 0.211 102 G HA3 0.073 4.032 3.960 -0.002 0.000 0.211 102 G C 1.186 176.097 174.900 0.018 0.000 1.143 102 G CA 0.128 45.239 45.100 0.019 0.000 0.788 102 G HN 0.361 nan 8.290 nan 0.000 0.534 103 L N 0.340 121.580 121.223 0.029 0.000 3.259 103 L HA 0.148 4.487 4.340 -0.002 0.000 0.292 103 L C 2.439 179.334 176.870 0.041 0.000 1.219 103 L CA 0.623 55.483 54.840 0.033 0.000 1.035 103 L CB 0.549 42.633 42.059 0.042 0.000 1.424 103 L HN 0.200 nan 8.230 nan 0.000 0.603 104 T N -3.821 110.753 114.554 0.033 0.000 2.770 104 T HA -0.082 4.267 4.350 -0.002 0.000 0.263 104 T C 1.960 176.679 174.700 0.032 0.000 1.039 104 T CA 1.470 63.588 62.100 0.031 0.000 1.142 104 T CB -0.211 68.669 68.868 0.020 0.000 0.868 104 T HN 0.118 nan 8.240 nan 0.000 0.435 105 S N 1.446 117.162 115.700 0.026 0.000 2.354 105 S HA -0.131 4.338 4.470 -0.002 0.000 0.219 105 S C 2.042 176.668 174.600 0.044 0.000 1.035 105 S CA 1.511 59.727 58.200 0.027 0.000 1.037 105 S CB -0.609 62.603 63.200 0.019 0.000 0.956 105 S HN 0.698 nan 8.310 nan 0.000 0.428 106 E N 0.599 120.824 120.200 0.042 0.000 2.065 106 E HA -0.198 4.151 4.350 -0.002 0.000 0.201 106 E C 2.044 178.709 176.600 0.108 0.000 1.016 106 E CA 1.222 57.654 56.400 0.054 0.000 0.818 106 E CB -0.190 29.524 29.700 0.024 0.000 0.749 106 E HN 0.348 nan 8.360 nan 0.000 0.453 107 L N 0.559 121.848 121.223 0.110 0.000 2.179 107 L HA -0.073 4.265 4.340 -0.002 0.000 0.208 107 L C 2.512 179.482 176.870 0.165 0.000 1.096 107 L CA 1.343 56.291 54.840 0.180 0.000 0.779 107 L CB -0.390 41.752 42.059 0.138 0.000 0.922 107 L HN 0.106 nan 8.230 nan 0.000 0.443 108 R N -0.629 119.923 120.500 0.087 0.000 2.062 108 R HA -0.119 4.220 4.340 -0.002 0.000 0.229 108 R C 2.397 178.714 176.300 0.027 0.000 1.128 108 R CA 1.718 57.840 56.100 0.036 0.000 0.960 108 R CB -0.205 30.105 30.300 0.017 0.000 0.855 108 R HN 0.212 nan 8.270 nan 0.000 0.432 109 S N -0.186 115.549 115.700 0.059 0.000 2.370 109 S HA -0.178 4.291 4.470 -0.002 0.000 0.226 109 S C 1.210 175.859 174.600 0.080 0.000 1.033 109 S CA 1.353 59.585 58.200 0.054 0.000 1.011 109 S CB -0.376 62.862 63.200 0.063 0.000 0.852 109 S HN 0.613 nan 8.310 nan 0.000 0.457 110 W N 1.929 123.201 121.300 -0.047 0.000 2.402 110 W HA 0.056 4.716 4.660 -0.001 0.000 0.286 110 W C 1.536 178.004 176.519 -0.085 0.000 1.221 110 W CA 0.710 58.016 57.345 -0.065 0.000 1.257 110 W CB -0.480 28.934 29.460 -0.076 0.000 1.120 110 W HN 0.202 nan 8.180 nan 0.000 0.551 111 L N 0.443 121.448 121.223 -0.362 0.000 2.093 111 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 111 L C 2.252 178.871 176.870 -0.418 0.000 1.085 111 L CA 1.782 56.267 54.840 -0.592 0.000 0.755 111 L CB -0.665 41.215 42.059 -0.300 0.000 0.904 111 L HN 0.000 nan 8.230 nan 0.000 0.435 112 E N -0.488 119.571 120.200 -0.235 0.000 2.274 112 E HA -0.108 4.241 4.350 -0.002 0.000 0.194 112 E C 1.961 178.466 176.600 -0.158 0.000 0.996 112 E CA 0.944 57.247 56.400 -0.162 0.000 0.840 112 E CB 0.097 29.742 29.700 -0.091 0.000 0.772 112 E HN 0.405 nan 8.360 nan 0.000 0.491 113 S N 0.685 116.277 115.700 -0.182 0.000 2.584 113 S HA -0.040 4.429 4.470 -0.002 0.000 0.240 113 S C 0.814 175.303 174.600 -0.186 0.000 0.975 113 S CA 0.409 58.528 58.200 -0.136 0.000 0.949 113 S CB 0.026 63.187 63.200 -0.064 0.000 0.761 113 S HN 0.169 nan 8.310 nan 0.000 0.536 114 L N 2.536 123.589 121.223 -0.283 0.000 2.326 114 L HA 0.267 4.606 4.340 -0.002 0.000 0.278 114 L C 0.561 177.343 176.870 -0.146 0.000 1.092 114 L CA -0.224 54.444 54.840 -0.285 0.000 0.810 114 L CB 0.749 42.544 42.059 -0.439 0.000 1.153 114 L HN 0.171 nan 8.230 nan 0.000 0.439 115 E N 4.857 125.004 120.200 -0.088 0.000 2.366 115 E HA 0.055 4.404 4.350 -0.002 0.000 0.266 115 E C -1.593 174.987 176.600 -0.033 0.000 1.015 115 E CA -1.495 54.879 56.400 -0.043 0.000 0.906 115 E CB 1.436 31.128 29.700 -0.013 0.000 0.979 115 E HN 0.371 nan 8.360 nan 0.000 0.443 116 P HA -0.272 nan 4.420 nan 0.000 0.216 116 P C 1.254 178.559 177.300 0.007 0.000 1.167 116 P CA 2.034 65.123 63.100 -0.018 0.000 0.914 116 P CB -0.032 31.663 31.700 -0.008 0.000 0.793 117 R N 0.334 120.847 120.500 0.022 0.000 2.133 117 R HA -0.218 4.121 4.340 -0.002 0.000 0.247 117 R C 2.121 178.458 176.300 0.061 0.000 1.151 117 R CA 2.177 58.302 56.100 0.042 0.000 0.971 117 R CB -0.809 29.512 30.300 0.034 0.000 0.866 117 R HN 0.116 nan 8.270 nan 0.000 0.447 118 K N 0.447 120.885 120.400 0.063 0.000 1.991 118 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 118 K C 2.106 178.805 176.600 0.165 0.000 1.045 118 K CA 1.003 57.371 56.287 0.135 0.000 0.937 118 K CB -0.263 32.321 32.500 0.141 0.000 0.720 118 K HN 0.154 nan 8.250 nan 0.000 0.438 119 L N 1.122 122.354 121.223 0.015 0.000 2.064 119 L HA -0.247 4.092 4.340 -0.002 0.000 0.216 119 L C 2.131 179.015 176.870 0.023 0.000 1.077 119 L CA 2.440 57.248 54.840 -0.054 0.000 0.766 119 L CB -0.836 41.154 42.059 -0.116 0.000 0.890 119 L HN 0.329 nan 8.230 nan 0.000 0.435 120 A N -1.655 121.176 122.820 0.018 0.000 1.968 120 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 120 A C 2.160 179.729 177.584 -0.026 0.000 1.169 120 A CA 1.183 53.208 52.037 -0.020 0.000 0.638 120 A CB -0.558 18.424 19.000 -0.030 0.000 0.812 120 A HN 0.568 nan 8.150 nan 0.000 0.446 121 E N -1.110 119.122 120.200 0.054 0.000 2.147 121 E HA -0.248 4.101 4.350 -0.002 0.000 0.199 121 E C 1.507 178.032 176.600 -0.124 0.000 1.005 121 E CA 1.742 58.145 56.400 0.004 0.000 0.810 121 E CB -0.234 29.433 29.700 -0.055 0.000 0.736 121 E HN 0.869 nan 8.360 nan 0.000 0.460 122 Y N -0.158 120.118 120.300 -0.040 0.000 2.448 122 Y HA 0.026 4.575 4.550 -0.002 0.000 0.289 122 Y C 2.180 178.037 175.900 -0.072 0.000 1.114 122 Y CA 0.155 58.234 58.100 -0.035 0.000 1.235 122 Y CB 0.093 38.546 38.460 -0.013 0.000 1.045 122 Y HN -0.028 nan 8.280 nan 0.000 0.554 123 L N -0.544 120.701 121.223 0.036 0.000 2.046 123 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 123 L C 1.893 178.713 176.870 -0.084 0.000 1.077 123 L CA 1.625 56.449 54.840 -0.027 0.000 0.747 123 L CB -0.434 41.592 42.059 -0.056 0.000 0.896 123 L HN 0.293 nan 8.230 nan 0.000 0.432 124 I N -0.868 119.607 120.570 -0.159 0.000 2.339 124 I HA -0.082 4.087 4.170 -0.002 0.000 0.245 124 I C 2.526 178.538 176.117 -0.175 0.000 1.096 124 I CA 1.141 62.322 61.300 -0.199 0.000 1.408 124 I CB -0.481 37.300 38.000 -0.364 0.000 1.092 124 I HN 0.164 nan 8.210 nan 0.000 0.423 125 G N 0.139 108.841 108.800 -0.163 0.000 2.448 125 G HA2 0.288 4.247 3.960 -0.002 0.000 0.218 125 G HA3 0.288 4.247 3.960 -0.002 0.000 0.218 125 G C 0.873 175.643 174.900 -0.217 0.000 1.135 125 G CA 0.665 45.650 45.100 -0.192 0.000 0.784 125 G HN 0.626 nan 8.290 nan 0.000 0.543 126 G N -1.935 106.793 108.800 -0.120 0.000 2.707 126 G HA2 0.108 4.067 3.960 -0.002 0.000 0.686 126 G HA3 0.108 4.067 3.960 -0.002 0.000 0.686 126 G C -0.878 174.067 174.900 0.076 0.000 1.315 126 G CA -0.461 44.577 45.100 -0.103 0.000 0.832 126 G HN 0.903 nan 8.290 nan 0.000 0.573 127 V N 0.933 120.928 119.914 0.135 0.000 2.444 127 V HA 0.787 4.906 4.120 -0.002 0.000 0.294 127 V C 0.907 177.197 176.094 0.327 0.000 1.022 127 V CA 0.070 62.552 62.300 0.303 0.000 0.850 127 V CB 0.947 32.963 31.823 0.321 0.000 0.992 127 V HN 2.028 nan 8.190 nan 0.000 0.426 128 A N 3.555 126.618 122.820 0.405 0.000 2.242 128 A HA 0.837 5.156 4.320 -0.002 0.000 0.304 128 A C 1.158 178.850 177.584 0.179 0.000 1.100 128 A CA 0.083 52.371 52.037 0.419 0.000 0.860 128 A CB 0.980 20.237 19.000 0.427 0.000 1.168 128 A HN 1.305 nan 8.150 nan 0.000 0.503 129 A N -0.625 122.252 122.820 0.095 0.000 2.276 129 A HA 0.186 4.505 4.320 -0.002 0.000 0.212 129 A C 0.350 177.904 177.584 -0.050 0.000 1.230 129 A CA 0.801 52.841 52.037 0.006 0.000 0.844 129 A CB -0.317 18.684 19.000 0.002 0.000 0.860 129 A HN 0.646 nan 8.150 nan 0.000 0.486 130 D N -0.324 120.062 120.400 -0.024 0.000 2.433 130 D HA 0.008 4.647 4.640 -0.002 0.000 0.211 130 D C -0.221 176.032 176.300 -0.077 0.000 1.114 130 D CA 0.027 53.998 54.000 -0.048 0.000 0.837 130 D CB 0.228 41.026 40.800 -0.003 0.000 0.984 130 D HN 0.361 nan 8.370 nan 0.000 0.505 131 D N 0.454 120.785 120.400 -0.114 0.000 2.339 131 D HA 0.060 4.699 4.640 -0.002 0.000 0.217 131 D C 0.855 176.686 176.300 -0.782 0.000 1.050 131 D CA 0.075 53.929 54.000 -0.243 0.000 0.856 131 D CB 1.310 42.113 40.800 0.004 0.000 0.922 131 D HN 0.191 nan 8.370 nan 0.000 0.518 132 L N 1.828 122.687 121.223 -0.605 0.000 2.325 132 L HA 0.297 4.636 4.340 -0.002 0.000 0.279 132 L C -2.034 174.554 176.870 -0.470 0.000 1.054 132 L CA -1.655 52.760 54.840 -0.708 0.000 0.804 132 L CB 1.179 43.002 42.059 -0.394 0.000 1.200 132 L HN -0.336 nan 8.230 nan 0.000 0.436 133 P HA -0.028 nan 4.420 nan 0.000 0.263 133 P C -0.422 176.777 177.300 -0.168 0.000 1.175 133 P CA -0.142 62.810 63.100 -0.248 0.000 0.761 133 P CB 0.387 31.979 31.700 -0.181 0.000 0.794 134 A N 2.675 125.424 122.820 -0.119 0.000 2.622 134 A HA 0.228 4.547 4.320 -0.002 0.000 0.235 134 A C 0.649 178.184 177.584 -0.082 0.000 1.013 134 A CA 1.135 53.119 52.037 -0.088 0.000 0.765 134 A CB -0.493 18.470 19.000 -0.063 0.000 0.921 134 A HN 0.503 nan 8.150 nan 0.000 0.506 135 S N -0.182 115.472 115.700 -0.076 0.000 2.595 135 S HA 0.324 4.793 4.470 -0.002 0.000 0.270 135 S C 0.623 175.183 174.600 -0.066 0.000 1.145 135 S CA -0.041 58.119 58.200 -0.066 0.000 0.825 135 S CB 1.265 64.423 63.200 -0.070 0.000 1.107 135 S HN 0.817 nan 8.310 nan 0.000 0.461 136 E N 1.365 121.530 120.200 -0.058 0.000 2.076 136 E HA -0.017 4.332 4.350 -0.002 0.000 0.190 136 E C 1.737 178.288 176.600 -0.081 0.000 0.979 136 E CA 1.196 57.557 56.400 -0.066 0.000 0.807 136 E CB -0.452 29.215 29.700 -0.054 0.000 0.761 136 E HN 0.763 nan 8.360 nan 0.000 0.454 137 G N 0.574 109.334 108.800 -0.066 0.000 2.403 137 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.216 137 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.216 137 G C 1.577 176.429 174.900 -0.079 0.000 1.154 137 G CA 0.721 45.782 45.100 -0.065 0.000 0.784 137 G HN 0.344 nan 8.290 nan 0.000 0.538 138 A N 0.679 123.456 122.820 -0.072 0.000 2.014 138 A HA 0.023 4.342 4.320 -0.002 0.000 0.218 138 A C 2.191 179.718 177.584 -0.096 0.000 1.163 138 A CA 1.327 53.320 52.037 -0.072 0.000 0.652 138 A CB -0.312 18.641 19.000 -0.079 0.000 0.808 138 A HN 0.332 nan 8.150 nan 0.000 0.449 139 N N 0.384 119.018 118.700 -0.111 0.000 2.216 139 N HA -0.126 4.613 4.740 -0.002 0.000 0.183 139 N C 1.735 177.135 175.510 -0.184 0.000 1.017 139 N CA 1.740 54.719 53.050 -0.118 0.000 0.861 139 N CB -0.267 38.161 38.487 -0.098 0.000 0.986 139 N HN 0.677 nan 8.380 nan 0.000 0.428 140 I N -1.074 119.334 120.570 -0.270 0.000 2.454 140 I HA -0.137 4.032 4.170 -0.002 0.000 0.254 140 I C 1.841 177.513 176.117 -0.741 0.000 1.156 140 I CA 0.982 61.967 61.300 -0.525 0.000 1.433 140 I CB -0.377 37.281 38.000 -0.569 0.000 1.082 140 I HN -0.096 nan 8.210 nan 0.000 0.432 141 L N 1.060 122.066 121.223 -0.361 0.000 1.961 141 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 141 L C 2.535 179.371 176.870 -0.057 0.000 1.075 141 L CA 1.637 56.409 54.840 -0.113 0.000 0.749 141 L CB -1.347 40.711 42.059 -0.002 0.000 0.890 141 L HN 0.244 nan 8.230 nan 0.000 0.433 142 K N -1.110 119.254 120.400 -0.060 0.000 2.163 142 K HA -0.300 4.019 4.320 -0.002 0.000 0.210 142 K C 2.088 178.676 176.600 -0.020 0.000 1.048 142 K CA 2.152 58.418 56.287 -0.035 0.000 0.928 142 K CB -0.290 32.182 32.500 -0.046 0.000 0.716 142 K HN 0.272 nan 8.250 nan 0.000 0.459 143 M N -0.624 118.924 119.600 -0.087 0.000 2.098 143 M HA -0.186 4.293 4.480 -0.002 0.000 0.262 143 M C 1.770 178.082 176.300 0.020 0.000 1.072 143 M CA 1.528 56.789 55.300 -0.066 0.000 1.133 143 M CB -0.148 32.309 32.600 -0.240 0.000 1.344 143 M HN 0.027 nan 8.290 nan 0.000 0.414 144 Y N 0.297 120.560 120.300 -0.062 0.000 2.114 144 Y HA -0.277 4.272 4.550 -0.002 0.000 0.282 144 Y C 2.617 178.455 175.900 -0.103 0.000 1.165 144 Y CA 1.804 59.802 58.100 -0.171 0.000 1.148 144 Y CB -1.181 37.159 38.460 -0.201 0.000 0.972 144 Y HN 0.324 nan 8.280 nan 0.000 0.504 145 R N 0.928 121.519 120.500 0.151 0.000 2.115 145 R HA -0.201 4.138 4.340 -0.002 0.000 0.230 145 R C 1.974 178.316 176.300 0.069 0.000 1.111 145 R CA 1.943 58.108 56.100 0.108 0.000 0.976 145 R CB -0.113 30.208 30.300 0.035 0.000 0.870 145 R HN 0.480 nan 8.270 nan 0.000 0.445 146 E N -0.804 119.437 120.200 0.069 0.000 2.140 146 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 146 E C 1.425 178.018 176.600 -0.011 0.000 0.973 146 E CA 1.006 57.414 56.400 0.013 0.000 0.829 146 E CB -0.475 29.219 29.700 -0.010 0.000 0.781 146 E HN 0.400 nan 8.360 nan 0.000 0.466 147 Y N 0.276 120.570 120.300 -0.010 0.000 2.201 147 Y HA 0.227 4.776 4.550 -0.002 0.000 0.292 147 Y C 1.731 177.630 175.900 -0.002 0.000 1.119 147 Y CA 1.127 59.222 58.100 -0.009 0.000 1.127 147 Y CB 0.295 38.746 38.460 -0.014 0.000 1.019 147 Y HN -0.003 nan 8.280 nan 0.000 0.514 148 L N -0.607 120.712 121.223 0.160 0.000 2.741 148 L HA 0.279 4.618 4.340 -0.002 0.000 0.237 148 L C 0.834 177.813 176.870 0.183 0.000 1.178 148 L CA 0.172 55.070 54.840 0.095 0.000 0.973 148 L CB -0.294 41.725 42.059 -0.067 0.000 1.255 148 L HN 0.392 nan 8.230 nan 0.000 0.498 149 G N 0.472 109.357 108.800 0.141 0.000 2.371 149 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.299 149 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.299 149 G C -0.147 174.871 174.900 0.198 0.000 1.014 149 G CA 0.187 45.362 45.100 0.125 0.000 1.097 149 G HN 0.403 nan 8.290 nan 0.000 0.512 150 H N -0.378 118.692 119.070 0.000 0.000 2.544 150 H HA 0.650 5.205 4.556 -0.001 0.000 0.342 150 H C 0.807 176.097 175.328 -0.063 0.000 1.185 150 H CA -0.320 55.716 56.048 -0.019 0.000 1.264 150 H CB 1.501 31.269 29.762 0.010 0.000 1.607 150 H HN 0.284 nan 8.280 nan 0.000 0.550 151 S N 0.658 116.344 115.700 -0.024 0.000 2.457 151 S HA -0.025 4.444 4.470 -0.002 0.000 0.294 151 S C 1.353 175.916 174.600 -0.062 0.000 1.201 151 S CA 0.231 58.373 58.200 -0.096 0.000 1.112 151 S CB -0.090 63.087 63.200 -0.038 0.000 1.018 151 S HN 0.686 nan 8.310 nan 0.000 0.511 152 S N 5.258 120.827 115.700 -0.218 0.000 2.527 152 S HA 0.143 4.612 4.470 -0.002 0.000 0.222 152 S C 0.228 174.825 174.600 -0.005 0.000 0.985 152 S CA -0.335 57.807 58.200 -0.097 0.000 0.921 152 S CB -0.471 62.648 63.200 -0.135 0.000 0.772 152 S HN 0.626 nan 8.310 nan 0.000 0.529 153 F N 2.265 122.260 119.950 0.075 0.000 2.578 153 F HA 0.287 4.813 4.527 -0.002 0.000 0.381 153 F C 1.165 177.008 175.800 0.073 0.000 1.069 153 F CA -0.689 57.352 58.000 0.069 0.000 1.231 153 F CB 0.245 39.278 39.000 0.054 0.000 1.086 153 F HN 0.063 nan 8.300 nan 0.000 0.564 154 L N 2.287 123.687 121.223 0.294 0.000 2.168 154 L HA 0.038 4.377 4.340 -0.002 0.000 0.203 154 L C 0.163 177.124 176.870 0.153 0.000 1.078 154 L CA 0.667 55.619 54.840 0.186 0.000 0.780 154 L CB -0.187 41.966 42.059 0.157 0.000 0.939 154 L HN 0.291 nan 8.230 nan 0.000 0.451 155 L N 0.997 122.307 121.223 0.144 0.000 2.333 155 L HA 0.456 4.794 4.340 -0.002 0.000 0.280 155 L C -2.375 174.488 176.870 -0.012 0.000 1.004 155 L CA -2.305 52.579 54.840 0.072 0.000 0.820 155 L CB 1.419 43.518 42.059 0.065 0.000 1.247 155 L HN -0.232 nan 8.230 nan 0.000 0.416 156 P HA 0.226 nan 4.420 nan 0.000 0.276 156 P C -2.730 174.436 177.300 -0.224 0.000 1.235 156 P CA -1.482 61.555 63.100 -0.105 0.000 0.772 156 P CB 0.252 31.951 31.700 -0.003 0.000 0.871 157 P HA 0.140 nan 4.420 nan 0.000 0.271 157 P C -0.053 177.099 177.300 -0.247 0.000 1.216 157 P CA 0.261 63.137 63.100 -0.374 0.000 0.771 157 P CB 0.629 32.016 31.700 -0.521 0.000 0.864 158 L N 5.408 126.496 121.223 -0.225 0.000 3.048 158 L HA 0.209 4.548 4.340 -0.002 0.000 0.234 158 L C -1.074 175.660 176.870 -0.226 0.000 1.318 158 L CA -1.519 53.225 54.840 -0.160 0.000 1.109 158 L CB 0.415 42.410 42.059 -0.106 0.000 1.480 158 L HN 0.217 nan 8.230 nan 0.000 0.495 159 P HA -0.214 nan 4.420 nan 0.000 0.219 159 P C 0.795 177.912 177.300 -0.304 0.000 1.145 159 P CA 1.424 64.075 63.100 -0.748 0.000 0.813 159 P CB 0.239 31.410 31.700 -0.881 0.000 0.771 160 N N -1.039 117.639 118.700 -0.037 0.000 2.415 160 N HA -0.046 4.693 4.740 -0.002 0.000 0.176 160 N C 1.747 177.361 175.510 0.174 0.000 1.042 160 N CA 1.392 54.572 53.050 0.217 0.000 0.902 160 N CB -0.626 38.063 38.487 0.336 0.000 0.986 160 N HN 0.276 nan 8.380 nan 0.000 0.447 161 T N -0.437 114.155 114.554 0.064 0.000 2.792 161 T HA -0.311 4.038 4.350 -0.002 0.000 0.268 161 T C 1.751 176.479 174.700 0.048 0.000 1.059 161 T CA 1.564 63.693 62.100 0.049 0.000 1.136 161 T CB -0.437 68.419 68.868 -0.020 0.000 0.846 161 T HN 0.306 nan 8.240 nan 0.000 0.489 162 Q N 0.344 120.134 119.800 -0.017 0.000 2.217 162 Q HA -0.142 4.197 4.340 -0.002 0.000 0.209 162 Q C -0.026 175.892 176.000 -0.135 0.000 0.988 162 Q CA 1.232 56.956 55.803 -0.133 0.000 0.878 162 Q CB -0.381 28.198 28.738 -0.263 0.000 0.909 162 Q HN 0.677 nan 8.270 nan 0.000 0.424 163 F N 1.394 121.474 119.950 0.216 0.000 2.573 163 F HA 0.159 4.685 4.527 -0.002 0.000 0.349 163 F C 1.396 177.286 175.800 0.151 0.000 1.213 163 F CA 0.184 58.306 58.000 0.203 0.000 1.300 163 F CB 0.263 39.395 39.000 0.219 0.000 1.661 163 F HN 0.067 nan 8.300 nan 0.000 0.616 164 T N -2.210 112.497 114.554 0.256 0.000 2.977 164 T HA -0.242 4.107 4.350 -0.002 0.000 0.271 164 T C 2.154 176.955 174.700 0.168 0.000 1.105 164 T CA 1.278 63.483 62.100 0.174 0.000 1.116 164 T CB -0.249 68.697 68.868 0.130 0.000 0.878 164 T HN 0.498 nan 8.240 nan 0.000 0.509 165 R N 1.200 121.806 120.500 0.177 0.000 2.115 165 R HA -0.075 4.264 4.340 -0.002 0.000 0.230 165 R C 1.690 178.047 176.300 0.095 0.000 1.111 165 R CA 1.672 57.844 56.100 0.121 0.000 0.976 165 R CB -0.363 29.987 30.300 0.084 0.000 0.870 165 R HN 0.304 nan 8.270 nan 0.000 0.445 166 D N -0.128 120.336 120.400 0.107 0.000 2.194 166 D HA -0.090 4.548 4.640 -0.002 0.000 0.204 166 D C 1.681 178.032 176.300 0.084 0.000 0.964 166 D CA 1.893 55.921 54.000 0.047 0.000 0.846 166 D CB -0.004 40.848 40.800 0.086 0.000 0.962 166 D HN 0.470 nan 8.370 nan 0.000 0.490 167 T N -1.819 112.803 114.554 0.114 0.000 3.055 167 T HA 0.008 4.357 4.350 -0.002 0.000 0.265 167 T C 0.950 175.704 174.700 0.089 0.000 1.111 167 T CA 0.485 62.644 62.100 0.099 0.000 1.118 167 T CB -0.042 68.876 68.868 0.083 0.000 0.909 167 T HN 0.130 nan 8.240 nan 0.000 0.501 168 T N -1.171 113.448 114.554 0.109 0.000 3.012 168 T HA 0.575 4.924 4.350 -0.002 0.000 0.330 168 T C -0.875 173.897 174.700 0.120 0.000 1.321 168 T CA -1.052 61.118 62.100 0.116 0.000 1.067 168 T CB 0.890 69.890 68.868 0.220 0.000 1.235 168 T HN 0.264 nan 8.240 nan 0.000 0.479 169 C N 1.449 120.775 119.300 0.045 0.000 2.562 169 C HA 0.855 5.314 4.460 -0.002 0.000 0.332 169 C C -0.891 174.088 174.990 -0.019 0.000 1.201 169 C CA -0.788 58.282 59.018 0.088 0.000 1.803 169 C CB 0.647 28.426 27.740 0.066 0.000 2.328 169 C HN 0.944 nan 8.230 nan 0.000 0.500 170 W N 1.104 122.398 121.300 -0.010 0.000 2.573 170 W HA 0.754 5.412 4.660 -0.002 0.000 0.326 170 W C -0.405 176.085 176.519 -0.049 0.000 1.049 170 W CA -0.652 56.669 57.345 -0.041 0.000 1.220 170 W CB 0.703 30.099 29.460 -0.107 0.000 1.373 170 W HN 0.335 nan 8.180 nan 0.000 0.507 171 I N 5.436 126.121 120.570 0.192 0.000 2.583 171 I HA 0.185 4.354 4.170 -0.002 0.000 0.276 171 I C -0.661 175.477 176.117 0.035 0.000 1.089 171 I CA -0.793 60.493 61.300 -0.024 0.000 1.103 171 I CB 0.051 38.077 38.000 0.043 0.000 1.209 171 I HN 0.599 nan 8.210 nan 0.000 0.484 172 Y N 2.961 123.238 120.300 -0.038 0.000 2.903 172 Y HA -0.317 4.232 4.550 -0.002 0.000 0.466 172 Y C 1.683 177.599 175.900 0.027 0.000 1.201 172 Y CA 0.857 58.762 58.100 -0.325 0.000 2.493 172 Y CB -1.114 37.312 38.460 -0.058 0.000 1.237 172 Y HN 0.604 nan 8.280 nan 0.000 0.633 173 G N 1.398 110.481 108.800 0.472 0.000 2.778 173 G HA2 0.481 4.440 3.960 -0.002 0.000 0.287 173 G HA3 0.481 4.440 3.960 -0.002 0.000 0.287 173 G C 0.219 175.380 174.900 0.435 0.000 0.747 173 G CA 0.767 46.150 45.100 0.471 0.000 1.961 173 G HN 1.412 nan 8.290 nan 0.000 0.539 174 G N -1.419 107.554 108.800 0.289 0.000 2.350 174 G HA2 0.465 4.424 3.960 -0.002 0.000 0.304 174 G HA3 0.465 4.424 3.960 -0.002 0.000 0.304 174 G C -1.692 172.920 174.900 -0.480 0.000 1.421 174 G CA -0.003 44.866 45.100 -0.385 0.000 0.934 174 G HN 1.256 nan 8.290 nan 0.000 0.632 175 V N -0.073 119.262 119.914 -0.966 0.000 2.841 175 V HA 0.904 5.023 4.120 -0.002 0.000 0.310 175 V C 0.022 175.822 176.094 -0.490 0.000 1.090 175 V CA 0.338 61.987 62.300 -1.084 0.000 0.930 175 V CB 2.226 32.728 31.823 -2.200 0.000 1.014 175 V HN 1.907 nan 8.190 nan 0.000 0.425 176 T N 4.899 119.325 114.554 -0.213 0.000 2.767 176 T HA 0.666 5.015 4.350 -0.002 0.000 0.284 176 T C -0.449 174.234 174.700 -0.028 0.000 0.973 176 T CA -0.593 61.508 62.100 0.003 0.000 0.996 176 T CB 0.853 69.810 68.868 0.148 0.000 0.927 176 T HN 0.770 nan 8.240 nan 0.000 0.456 177 L N 3.136 124.365 121.223 0.009 0.000 2.283 177 L HA 0.449 4.788 4.340 -0.002 0.000 0.287 177 L C 0.155 177.061 176.870 0.060 0.000 1.073 177 L CA -1.000 53.867 54.840 0.045 0.000 0.822 177 L CB -0.298 41.794 42.059 0.056 0.000 1.186 177 L HN 0.513 nan 8.230 nan 0.000 0.436 178 N N 4.317 123.064 118.700 0.078 0.000 2.497 178 N HA 0.218 4.957 4.740 -0.002 0.000 0.271 178 N C -2.364 173.191 175.510 0.074 0.000 1.142 178 N CA -1.712 51.394 53.050 0.093 0.000 0.965 178 N CB 0.807 39.347 38.487 0.089 0.000 1.077 178 N HN 0.334 nan 8.380 nan 0.000 0.462 179 P HA 0.131 nan 4.420 nan 0.000 0.260 179 P C 0.163 177.520 177.300 0.096 0.000 1.651 179 P CA -0.373 62.750 63.100 0.038 0.000 1.139 179 P CB 0.138 31.756 31.700 -0.137 0.000 1.756 180 M N 2.009 121.684 119.600 0.125 0.000 2.189 180 M HA -0.114 4.365 4.480 -0.002 0.000 0.285 180 M C 1.307 177.707 176.300 0.167 0.000 1.053 180 M CA 0.592 55.992 55.300 0.167 0.000 1.091 180 M CB -0.633 32.081 32.600 0.190 0.000 1.361 180 M HN 0.346 nan 8.290 nan 0.000 0.416 181 Y N 0.363 120.688 120.300 0.042 0.000 2.280 181 Y HA 0.029 4.578 4.550 -0.002 0.000 0.267 181 Y C 0.258 176.099 175.900 -0.099 0.000 1.070 181 Y CA 0.518 58.549 58.100 -0.115 0.000 1.079 181 Y CB -0.309 37.969 38.460 -0.303 0.000 1.026 181 Y HN 0.592 nan 8.280 nan 0.000 0.479 182 W N 2.051 123.567 121.300 0.360 0.000 2.388 182 W HA -0.016 4.643 4.660 -0.002 0.000 0.349 182 W C -1.490 175.081 176.519 0.087 0.000 1.254 182 W CA -0.760 56.702 57.345 0.195 0.000 1.380 182 W CB -0.427 29.174 29.460 0.234 0.000 1.224 182 W HN 0.178 nan 8.180 nan 0.000 0.613 183 P HA -0.001 nan 4.420 nan 0.000 0.234 183 P C 1.040 178.454 177.300 0.191 0.000 1.175 183 P CA 1.464 64.688 63.100 0.207 0.000 0.801 183 P CB -0.049 31.749 31.700 0.162 0.000 0.891 184 A N -0.004 122.950 122.820 0.223 0.000 2.259 184 A HA -0.077 4.242 4.320 -0.002 0.000 0.212 184 A C 1.981 179.654 177.584 0.149 0.000 1.178 184 A CA 1.133 53.256 52.037 0.143 0.000 0.734 184 A CB -0.744 18.309 19.000 0.089 0.000 0.774 184 A HN 0.108 nan 8.150 nan 0.000 0.481 185 R N -2.566 118.052 120.500 0.197 0.000 2.646 185 R HA 0.138 4.477 4.340 -0.002 0.000 0.226 185 R C 1.862 178.254 176.300 0.153 0.000 0.928 185 R CA 0.111 56.325 56.100 0.189 0.000 1.010 185 R CB -0.007 30.456 30.300 0.270 0.000 1.516 185 R HN 0.358 nan 8.270 nan 0.000 0.621 186 R N 1.308 121.897 120.500 0.150 0.000 2.136 186 R HA -0.215 4.124 4.340 -0.002 0.000 0.242 186 R C 2.064 178.420 176.300 0.093 0.000 1.131 186 R CA 1.893 58.064 56.100 0.118 0.000 0.937 186 R CB -0.321 30.038 30.300 0.099 0.000 0.863 186 R HN 0.042 nan 8.270 nan 0.000 0.435 187 Q N 0.830 120.675 119.800 0.075 0.000 2.182 187 Q HA -0.264 4.075 4.340 -0.002 0.000 0.213 187 Q C 1.906 177.936 176.000 0.050 0.000 1.000 187 Q CA 1.817 57.651 55.803 0.053 0.000 0.889 187 Q CB -0.363 28.396 28.738 0.035 0.000 0.932 187 Q HN 0.526 nan 8.270 nan 0.000 0.415 188 E N -0.795 119.437 120.200 0.054 0.000 2.169 188 E HA -0.211 4.138 4.350 -0.002 0.000 0.202 188 E C 1.832 178.450 176.600 0.031 0.000 1.016 188 E CA 1.800 58.224 56.400 0.040 0.000 0.817 188 E CB -0.114 29.628 29.700 0.070 0.000 0.736 188 E HN 0.447 nan 8.360 nan 0.000 0.462 189 T N 1.308 115.894 114.554 0.055 0.000 2.851 189 T HA -0.091 4.258 4.350 -0.002 0.000 0.262 189 T C 1.800 176.537 174.700 0.061 0.000 1.043 189 T CA 0.557 62.686 62.100 0.048 0.000 1.140 189 T CB -0.306 68.608 68.868 0.078 0.000 0.872 189 T HN 0.034 nan 8.240 nan 0.000 0.446 190 L N 1.891 123.177 121.223 0.105 0.000 2.017 190 L HA -0.233 4.106 4.340 -0.002 0.000 0.234 190 L C 2.160 179.120 176.870 0.150 0.000 1.097 190 L CA 1.928 56.877 54.840 0.180 0.000 0.816 190 L CB -1.119 41.017 42.059 0.129 0.000 0.914 190 L HN 0.266 nan 8.230 nan 0.000 0.444 191 L N -1.447 119.812 121.223 0.059 0.000 2.021 191 L HA -0.286 4.053 4.340 -0.002 0.000 0.215 191 L C 2.342 179.144 176.870 -0.114 0.000 1.074 191 L CA 2.151 56.983 54.840 -0.013 0.000 0.760 191 L CB -1.363 40.664 42.059 -0.052 0.000 0.889 191 L HN 0.406 nan 8.230 nan 0.000 0.433 192 T N -1.532 112.924 114.554 -0.163 0.000 2.867 192 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 192 T C 1.940 176.342 174.700 -0.496 0.000 1.057 192 T CA 1.640 63.511 62.100 -0.381 0.000 1.136 192 T CB -0.189 68.468 68.868 -0.352 0.000 0.874 192 T HN 0.340 nan 8.240 nan 0.000 0.466 193 T N 2.069 116.498 114.554 -0.208 0.000 2.674 193 T HA -0.034 4.315 4.350 -0.002 0.000 0.265 193 T C 2.330 176.903 174.700 -0.212 0.000 1.039 193 T CA 1.237 63.272 62.100 -0.109 0.000 1.150 193 T CB -0.524 68.400 68.868 0.093 0.000 0.864 193 T HN 0.417 nan 8.240 nan 0.000 0.427 194 A N 0.150 122.828 122.820 -0.237 0.000 2.178 194 A HA 0.042 4.361 4.320 -0.002 0.000 0.218 194 A C 2.086 179.595 177.584 -0.124 0.000 1.157 194 A CA 0.913 52.738 52.037 -0.353 0.000 0.689 194 A CB -0.687 18.224 19.000 -0.148 0.000 0.787 194 A HN 0.527 nan 8.150 nan 0.000 0.465 195 I N -2.044 118.407 120.570 -0.198 0.000 2.201 195 I HA -0.145 4.024 4.170 -0.002 0.000 0.233 195 I C 2.015 178.086 176.117 -0.077 0.000 1.067 195 I CA 0.874 62.064 61.300 -0.183 0.000 1.354 195 I CB -0.508 37.242 38.000 -0.416 0.000 1.108 195 I HN 0.345 nan 8.210 nan 0.000 0.411 196 Y N 1.253 121.398 120.300 -0.258 0.000 2.264 196 Y HA -0.358 4.191 4.550 -0.002 0.000 0.282 196 Y C 2.433 178.411 175.900 0.131 0.000 1.204 196 Y CA 1.487 59.559 58.100 -0.048 0.000 1.228 196 Y CB -1.065 37.401 38.460 0.009 0.000 0.971 196 Y HN 0.255 nan 8.280 nan 0.000 0.538 197 K N -1.641 118.806 120.400 0.078 0.000 2.166 197 K HA -0.006 4.313 4.320 -0.002 0.000 0.201 197 K C 1.339 177.741 176.600 -0.329 0.000 1.052 197 K CA 0.862 57.041 56.287 -0.179 0.000 0.969 197 K CB -0.068 32.156 32.500 -0.459 0.000 0.761 197 K HN 0.183 nan 8.250 nan 0.000 0.459 198 F N -0.355 119.553 119.950 -0.070 0.000 2.537 198 F HA 0.131 4.657 4.527 -0.002 0.000 0.277 198 F C 1.058 176.894 175.800 0.061 0.000 1.013 198 F CA -0.326 57.650 58.000 -0.041 0.000 1.332 198 F CB -0.239 38.702 39.000 -0.099 0.000 1.108 198 F HN 0.029 nan 8.300 nan 0.000 0.679 199 H N 3.377 122.579 119.070 0.220 0.000 3.152 199 H HA -0.069 4.486 4.556 -0.002 0.000 0.319 199 H C -1.844 173.621 175.328 0.228 0.000 0.994 199 H CA -0.456 55.717 56.048 0.207 0.000 1.370 199 H CB 1.069 30.959 29.762 0.212 0.000 1.322 199 H HN -0.062 nan 8.280 nan 0.000 0.590 200 P HA -0.180 nan 4.420 nan 0.000 0.215 200 P C 1.396 178.714 177.300 0.031 0.000 1.163 200 P CA 1.642 64.629 63.100 -0.187 0.000 0.894 200 P CB 0.138 31.656 31.700 -0.303 0.000 0.791 201 E N -1.825 118.475 120.200 0.166 0.000 2.070 201 E HA -0.192 4.157 4.350 -0.002 0.000 0.197 201 E C 1.884 178.594 176.600 0.184 0.000 1.004 201 E CA 1.324 57.883 56.400 0.265 0.000 0.805 201 E CB -0.426 29.529 29.700 0.423 0.000 0.744 201 E HN 0.272 nan 8.360 nan 0.000 0.451 202 F N -0.201 119.972 119.950 0.372 0.000 2.387 202 F HA 0.114 4.640 4.527 -0.002 0.000 0.294 202 F C 2.300 178.298 175.800 0.330 0.000 1.093 202 F CA 0.417 58.657 58.000 0.400 0.000 1.420 202 F CB -0.146 39.147 39.000 0.488 0.000 1.086 202 F HN -0.013 nan 8.300 nan 0.000 0.531 203 A N 0.335 123.389 122.820 0.389 0.000 2.084 203 A HA -0.209 4.110 4.320 -0.002 0.000 0.221 203 A C 1.765 179.374 177.584 0.043 0.000 1.161 203 A CA 2.126 54.256 52.037 0.155 0.000 0.653 203 A CB -0.529 18.520 19.000 0.082 0.000 0.802 203 A HN 0.375 nan 8.150 nan 0.000 0.457 204 N N -1.256 117.478 118.700 0.057 0.000 2.332 204 N HA 0.269 5.008 4.740 -0.002 0.000 0.190 204 N C 0.694 176.184 175.510 -0.032 0.000 1.117 204 N CA 0.781 53.825 53.050 -0.010 0.000 0.883 204 N CB -0.032 38.454 38.487 -0.001 0.000 1.089 204 N HN 0.443 nan 8.380 nan 0.000 0.480 205 A N 0.691 123.515 122.820 0.006 0.000 2.239 205 A HA 0.381 4.700 4.320 -0.002 0.000 0.303 205 A C -0.003 177.551 177.584 -0.051 0.000 1.114 205 A CA -0.355 51.685 52.037 0.006 0.000 0.871 205 A CB 0.780 19.810 19.000 0.052 0.000 1.201 205 A HN 0.059 nan 8.150 nan 0.000 0.506 206 E N -0.256 119.948 120.200 0.007 0.000 2.167 206 E HA 0.517 4.866 4.350 -0.002 0.000 0.284 206 E C -1.556 175.115 176.600 0.119 0.000 1.016 206 E CA 0.013 56.390 56.400 -0.038 0.000 0.817 206 E CB 0.621 30.321 29.700 -0.000 0.000 1.080 206 E HN 0.458 nan 8.360 nan 0.000 0.397 207 F N 0.619 120.568 119.950 -0.001 0.000 2.719 207 F HA 0.497 5.023 4.527 -0.002 0.000 0.309 207 F C -1.006 174.674 175.800 -0.201 0.000 1.138 207 F CA -1.314 56.667 58.000 -0.030 0.000 0.943 207 F CB 0.958 40.044 39.000 0.143 0.000 1.304 207 F HN 0.107 nan 8.300 nan 0.000 0.445 208 E N 1.271 121.368 120.200 -0.172 0.000 2.222 208 E HA 0.586 4.935 4.350 -0.002 0.000 0.272 208 E C -0.969 175.246 176.600 -0.641 0.000 0.982 208 E CA -0.728 55.351 56.400 -0.536 0.000 0.842 208 E CB 1.394 30.490 29.700 -1.006 0.000 1.144 208 E HN 0.601 nan 8.360 nan 0.000 0.397 209 I N 4.402 124.715 120.570 -0.429 0.000 2.307 209 I HA 0.090 4.259 4.170 -0.002 0.000 0.287 209 I C 0.221 176.248 176.117 -0.150 0.000 1.054 209 I CA -0.148 60.965 61.300 -0.311 0.000 1.218 209 I CB 0.132 38.059 38.000 -0.123 0.000 1.398 209 I HN 0.751 nan 8.210 nan 0.000 0.475 210 W N 4.862 126.167 121.300 0.010 0.000 2.443 210 W HA -0.068 4.591 4.660 -0.002 0.000 0.296 210 W C 0.512 177.100 176.519 0.115 0.000 1.202 210 W CA 0.104 57.478 57.345 0.048 0.000 1.312 210 W CB 0.167 29.644 29.460 0.029 0.000 1.120 210 W HN 0.389 nan 8.180 nan 0.000 0.536 211 Y N -0.286 120.115 120.300 0.168 0.000 2.519 211 Y HA 0.540 5.089 4.550 -0.002 0.000 0.336 211 Y C 0.143 176.057 175.900 0.024 0.000 1.089 211 Y CA -0.627 57.517 58.100 0.075 0.000 1.025 211 Y CB 1.317 39.801 38.460 0.041 0.000 1.318 211 Y HN 0.090 nan 8.280 nan 0.000 0.452 212 G N 3.822 112.195 108.800 -0.713 0.000 2.650 212 G HA2 0.296 4.255 3.960 -0.002 0.000 0.686 212 G HA3 0.296 4.255 3.960 -0.002 0.000 0.686 212 G C -2.008 172.823 174.900 -0.116 0.000 1.205 212 G CA -0.362 44.422 45.100 -0.527 0.000 0.781 212 G HN 0.955 nan 8.290 nan 0.000 0.648 213 D N 1.949 122.409 120.400 0.101 0.000 2.369 213 D HA 0.428 5.067 4.640 -0.002 0.000 0.212 213 D C -1.572 174.834 176.300 0.178 0.000 1.326 213 D CA -1.225 52.856 54.000 0.136 0.000 0.933 213 D CB 1.758 42.599 40.800 0.069 0.000 1.516 213 D HN 0.059 nan 8.370 nan 0.000 0.557 214 P HA -0.128 nan 4.420 nan 0.000 0.218 214 P C 0.663 177.984 177.300 0.034 0.000 1.147 214 P CA 1.046 64.226 63.100 0.133 0.000 0.827 214 P CB 0.479 32.303 31.700 0.208 0.000 0.778 215 D N -1.219 119.184 120.400 0.005 0.000 2.137 215 D HA -0.031 4.608 4.640 -0.002 0.000 0.202 215 D C 0.927 177.153 176.300 -0.124 0.000 0.970 215 D CA 0.830 54.788 54.000 -0.071 0.000 0.837 215 D CB -0.309 40.457 40.800 -0.056 0.000 0.981 215 D HN 0.146 nan 8.370 nan 0.000 0.475 216 K N 1.130 121.415 120.400 -0.192 0.000 2.326 216 K HA 0.024 4.343 4.320 -0.002 0.000 0.275 216 K C -0.572 175.727 176.600 -0.502 0.000 1.018 216 K CA -0.318 55.756 56.287 -0.355 0.000 0.962 216 K CB 0.768 32.997 32.500 -0.452 0.000 0.953 216 K HN -0.192 nan 8.250 nan 0.000 0.475 217 D N 2.024 122.219 120.400 -0.342 0.000 2.339 217 D HA 0.053 4.692 4.640 -0.002 0.000 0.241 217 D C 0.544 176.693 176.300 -0.250 0.000 1.183 217 D CA -0.009 53.841 54.000 -0.250 0.000 0.859 217 D CB 0.567 41.295 40.800 -0.120 0.000 1.067 217 D HN 0.518 nan 8.370 nan 0.000 0.484 218 H N 3.155 122.217 119.070 -0.013 0.000 2.497 218 H HA 0.206 4.761 4.556 -0.002 0.000 0.282 218 H C 1.542 176.874 175.328 0.005 0.000 1.003 218 H CA 0.904 56.952 56.048 0.001 0.000 1.307 218 H CB 0.504 30.278 29.762 0.019 0.000 1.437 218 H HN 0.667 nan 8.280 nan 0.000 0.544 219 G N 0.493 109.345 108.800 0.088 0.000 2.603 219 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.245 219 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.245 219 G C 0.860 175.768 174.900 0.012 0.000 1.195 219 G CA 0.279 45.399 45.100 0.032 0.000 0.953 219 G HN 0.335 nan 8.290 nan 0.000 0.566 220 S N 0.632 116.335 115.700 0.004 0.000 2.631 220 S HA 0.433 4.902 4.470 -0.002 0.000 0.217 220 S C 0.806 175.408 174.600 0.004 0.000 0.958 220 S CA 0.881 59.067 58.200 -0.022 0.000 0.920 220 S CB 0.372 63.558 63.200 -0.023 0.000 0.776 220 S HN 0.772 nan 8.310 nan 0.000 0.517 221 S N 3.498 119.228 115.700 0.049 0.000 2.416 221 S HA 0.391 4.860 4.470 -0.002 0.000 0.287 221 S C 0.417 175.057 174.600 0.067 0.000 1.139 221 S CA -0.544 57.700 58.200 0.073 0.000 1.058 221 S CB 0.392 63.683 63.200 0.151 0.000 0.967 221 S HN 0.596 nan 8.310 nan 0.000 0.495 222 T N 1.733 116.319 114.554 0.053 0.000 2.907 222 T HA 0.762 5.111 4.350 -0.002 0.000 0.292 222 T C -0.729 174.006 174.700 0.058 0.000 1.043 222 T CA -0.874 61.273 62.100 0.078 0.000 1.003 222 T CB 1.371 70.329 68.868 0.150 0.000 1.084 222 T HN 0.454 nan 8.240 nan 0.000 0.483 223 L N 1.141 122.405 121.223 0.070 0.000 2.516 223 L HA 0.501 4.840 4.340 -0.002 0.000 0.267 223 L C -1.201 175.705 176.870 0.060 0.000 0.957 223 L CA -0.489 54.370 54.840 0.032 0.000 0.860 223 L CB 1.795 43.834 42.059 -0.033 0.000 1.265 223 L HN 0.809 nan 8.230 nan 0.000 0.403 224 E N 2.764 122.996 120.200 0.052 0.000 2.166 224 E HA 0.272 4.621 4.350 -0.002 0.000 0.275 224 E C 0.590 177.140 176.600 -0.084 0.000 0.941 224 E CA -0.105 56.301 56.400 0.009 0.000 0.784 224 E CB 2.138 31.876 29.700 0.064 0.000 1.115 224 E HN 0.843 nan 8.360 nan 0.000 0.399 225 G N 3.036 111.794 108.800 -0.069 0.000 2.505 225 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.220 225 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.220 225 G C 1.376 176.238 174.900 -0.063 0.000 1.145 225 G CA 0.921 46.001 45.100 -0.034 0.000 0.761 225 G HN 0.695 nan 8.290 nan 0.000 0.571 226 G N 0.008 108.664 108.800 -0.240 0.000 2.605 226 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.222 226 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.222 226 G C 1.281 176.186 174.900 0.009 0.000 1.092 226 G CA 1.354 46.352 45.100 -0.170 0.000 0.730 226 G HN 0.422 nan 8.290 nan 0.000 0.588 227 D N -0.925 119.469 120.400 -0.009 0.000 2.398 227 D HA 0.175 4.814 4.640 -0.002 0.000 0.210 227 D C 0.031 176.375 176.300 0.073 0.000 1.094 227 D CA 0.116 54.155 54.000 0.065 0.000 0.839 227 D CB 1.154 41.993 40.800 0.065 0.000 0.963 227 D HN 0.078 nan 8.370 nan 0.000 0.506 228 V N 2.107 122.066 119.914 0.074 0.000 2.380 228 V HA 0.339 4.457 4.120 -0.002 0.000 0.286 228 V C -0.252 175.905 176.094 0.105 0.000 1.015 228 V CA -0.330 62.012 62.300 0.069 0.000 0.834 228 V CB 1.534 33.372 31.823 0.026 0.000 1.009 228 V HN -0.069 nan 8.190 nan 0.000 0.428 229 M N 8.021 127.706 119.600 0.142 0.000 2.044 229 M HA 0.383 4.862 4.480 -0.002 0.000 0.333 229 M C -2.618 173.739 176.300 0.095 0.000 1.004 229 M CA -1.668 53.735 55.300 0.172 0.000 0.954 229 M CB 2.145 34.926 32.600 0.301 0.000 1.468 229 M HN 0.263 nan 8.290 nan 0.000 0.414 230 P HA 0.096 nan 4.420 nan 0.000 0.268 230 P C 0.516 177.781 177.300 -0.058 0.000 1.485 230 P CA 0.045 63.026 63.100 -0.197 0.000 1.102 230 P CB -0.487 30.869 31.700 -0.574 0.000 1.501 231 I N -0.364 120.251 120.570 0.075 0.000 3.176 231 I HA 0.154 4.323 4.170 -0.002 0.000 0.275 231 I C 0.973 177.119 176.117 0.049 0.000 1.298 231 I CA 0.178 61.508 61.300 0.050 0.000 1.445 231 I CB -0.996 37.082 38.000 0.131 0.000 1.075 231 I HN 0.374 nan 8.210 nan 0.000 0.482 232 G N 2.313 111.232 108.800 0.199 0.000 2.728 232 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.294 232 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.294 232 G C 0.124 175.176 174.900 0.253 0.000 1.342 232 G CA -0.007 45.310 45.100 0.363 0.000 0.866 232 G HN 0.798 nan 8.290 nan 0.000 0.534 233 N N -0.978 117.814 118.700 0.154 0.000 2.735 233 N HA 0.161 4.900 4.740 -0.002 0.000 0.248 233 N C 1.893 177.430 175.510 0.045 0.000 1.083 233 N CA 2.819 55.907 53.050 0.063 0.000 0.703 233 N CB -0.991 37.528 38.487 0.053 0.000 1.005 233 N HN 2.756 nan 8.380 nan 0.000 0.550 234 G N -2.729 106.059 108.800 -0.019 0.000 2.196 234 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.268 234 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.268 234 G C 0.199 175.184 174.900 0.142 0.000 0.975 234 G CA 0.609 45.675 45.100 -0.057 0.000 0.648 234 G HN 0.812 nan 8.290 nan 0.000 0.538 235 V N 0.412 120.451 119.914 0.209 0.000 2.567 235 V HA 0.628 4.747 4.120 -0.002 0.000 0.289 235 V C 0.378 176.614 176.094 0.236 0.000 1.049 235 V CA -0.536 61.880 62.300 0.194 0.000 0.969 235 V CB 1.930 33.837 31.823 0.139 0.000 0.995 235 V HN 0.303 nan 8.190 nan 0.000 0.471 236 V N 5.837 125.861 119.914 0.184 0.000 2.462 236 V HA 0.367 4.486 4.120 -0.002 0.000 0.288 236 V C -0.321 175.850 176.094 0.128 0.000 1.020 236 V CA -0.504 61.873 62.300 0.129 0.000 0.857 236 V CB 1.563 33.430 31.823 0.073 0.000 1.013 236 V HN 0.683 nan 8.190 nan 0.000 0.431 237 L N 5.603 126.922 121.223 0.161 0.000 2.319 237 L HA 0.645 4.984 4.340 -0.002 0.000 0.280 237 L C -0.476 176.482 176.870 0.148 0.000 1.099 237 L CA -0.101 54.853 54.840 0.190 0.000 0.828 237 L CB 0.402 42.636 42.059 0.292 0.000 1.150 237 L HN 0.416 nan 8.230 nan 0.000 0.442 238 I N 1.759 122.396 120.570 0.111 0.000 2.509 238 I HA 0.466 4.635 4.170 -0.002 0.000 0.293 238 I C 0.513 176.667 176.117 0.062 0.000 1.020 238 I CA -0.542 60.797 61.300 0.065 0.000 1.088 238 I CB 2.104 40.107 38.000 0.004 0.000 1.267 238 I HN 0.677 nan 8.210 nan 0.000 0.430 239 G N 6.477 115.305 108.800 0.047 0.000 2.327 239 G HA2 0.582 4.541 3.960 -0.002 0.000 0.302 239 G HA3 0.582 4.541 3.960 -0.002 0.000 0.302 239 G C -0.551 174.350 174.900 0.000 0.000 1.113 239 G CA -0.473 44.635 45.100 0.014 0.000 0.921 239 G HN 0.663 nan 8.290 nan 0.000 0.425 240 M N 2.901 122.494 119.600 -0.013 0.000 2.598 240 M HA 0.738 5.217 4.480 -0.002 0.000 0.317 240 M C 0.818 177.096 176.300 -0.036 0.000 1.179 240 M CA 0.381 55.664 55.300 -0.029 0.000 0.936 240 M CB 2.327 34.899 32.600 -0.047 0.000 1.713 240 M HN 1.153 nan 8.290 nan 0.000 0.460 241 G N 1.088 109.862 108.800 -0.043 0.000 2.278 241 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.210 241 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.210 241 G C 0.383 175.246 174.900 -0.062 0.000 1.000 241 G CA 0.185 45.259 45.100 -0.044 0.000 0.635 241 G HN 0.686 nan 8.290 nan 0.000 0.495 242 E N 0.026 120.174 120.200 -0.086 0.000 3.388 242 E HA 0.279 4.628 4.350 -0.002 0.000 0.390 242 E C 2.132 178.554 176.600 -0.296 0.000 0.432 242 E CA -0.416 55.883 56.400 -0.168 0.000 2.109 242 E CB -0.075 29.535 29.700 -0.150 0.000 2.195 242 E HN 0.134 nan 8.360 nan 0.000 0.488 243 R N 0.726 121.038 120.500 -0.314 0.000 2.189 243 R HA 0.083 4.422 4.340 -0.002 0.000 0.223 243 R C 0.563 176.857 176.300 -0.011 0.000 1.092 243 R CA 0.402 56.307 56.100 -0.326 0.000 0.989 243 R CB -0.134 30.126 30.300 -0.067 0.000 0.876 243 R HN 0.014 nan 8.270 nan 0.000 0.457 244 S N 1.470 117.170 115.700 -0.001 0.000 2.448 244 S HA 0.208 4.677 4.470 -0.002 0.000 0.320 244 S C -0.045 174.549 174.600 -0.009 0.000 1.071 244 S CA -0.683 57.526 58.200 0.016 0.000 1.113 244 S CB 1.717 64.925 63.200 0.013 0.000 0.972 244 S HN 0.232 nan 8.310 nan 0.000 0.465 245 S N 2.516 118.215 115.700 -0.002 0.000 2.578 245 S HA 0.357 4.826 4.470 -0.002 0.000 0.283 245 S C 1.203 175.767 174.600 -0.061 0.000 1.195 245 S CA -1.028 57.162 58.200 -0.017 0.000 1.050 245 S CB 1.060 64.266 63.200 0.011 0.000 1.012 245 S HN 0.811 nan 8.310 nan 0.000 0.511 246 R N 1.137 121.592 120.500 -0.075 0.000 2.159 246 R HA -0.186 4.153 4.340 -0.002 0.000 0.237 246 R C 1.325 177.559 176.300 -0.111 0.000 1.131 246 R CA 1.679 57.714 56.100 -0.108 0.000 0.982 246 R CB -0.566 29.660 30.300 -0.123 0.000 0.868 246 R HN 0.692 nan 8.270 nan 0.000 0.453 247 Q N 0.810 120.565 119.800 -0.076 0.000 2.124 247 Q HA -0.026 4.313 4.340 -0.002 0.000 0.202 247 Q C 2.173 178.135 176.000 -0.064 0.000 0.977 247 Q CA 2.233 58.004 55.803 -0.054 0.000 0.850 247 Q CB -0.150 28.582 28.738 -0.011 0.000 0.901 247 Q HN 0.545 nan 8.270 nan 0.000 0.429 248 A N 0.488 123.248 122.820 -0.100 0.000 1.840 248 A HA -0.110 4.209 4.320 -0.002 0.000 0.214 248 A C 2.038 179.402 177.584 -0.366 0.000 1.198 248 A CA 1.128 53.009 52.037 -0.260 0.000 0.608 248 A CB -0.730 18.112 19.000 -0.263 0.000 0.839 248 A HN 0.322 nan 8.150 nan 0.000 0.443 249 I N 0.157 120.570 120.570 -0.261 0.000 2.113 249 I HA -0.308 3.861 4.170 -0.002 0.000 0.242 249 I C 2.727 178.694 176.117 -0.251 0.000 1.064 249 I CA 1.525 62.676 61.300 -0.248 0.000 1.320 249 I CB -1.502 36.400 38.000 -0.164 0.000 1.028 249 I HN 0.395 nan 8.210 nan 0.000 0.406 250 G N 0.478 109.151 108.800 -0.211 0.000 2.606 250 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.221 250 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.221 250 G C 1.597 176.367 174.900 -0.217 0.000 1.152 250 G CA 1.157 46.129 45.100 -0.214 0.000 0.765 250 G HN 0.530 nan 8.290 nan 0.000 0.595 251 Q N -0.535 119.143 119.800 -0.203 0.000 2.163 251 Q HA 0.066 4.405 4.340 -0.002 0.000 0.198 251 Q C 2.908 178.794 176.000 -0.189 0.000 0.954 251 Q CA 0.898 56.626 55.803 -0.124 0.000 0.851 251 Q CB -0.058 28.707 28.738 0.045 0.000 0.928 251 Q HN 0.408 nan 8.270 nan 0.000 0.459 252 V N 1.368 121.048 119.914 -0.390 0.000 2.332 252 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 252 V C 2.316 178.201 176.094 -0.349 0.000 1.055 252 V CA 1.930 64.021 62.300 -0.348 0.000 1.038 252 V CB -1.081 30.490 31.823 -0.419 0.000 0.651 252 V HN 0.371 nan 8.190 nan 0.000 0.450 253 A N -0.485 122.078 122.820 -0.428 0.000 1.930 253 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 253 A C 2.308 179.298 177.584 -0.989 0.000 1.175 253 A CA 2.036 53.639 52.037 -0.723 0.000 0.627 253 A CB -0.446 18.211 19.000 -0.571 0.000 0.815 253 A HN 0.649 nan 8.150 nan 0.000 0.443 254 Q N -0.802 118.701 119.800 -0.494 0.000 2.062 254 Q HA -0.096 4.243 4.340 -0.002 0.000 0.196 254 Q C 2.204 178.115 176.000 -0.148 0.000 0.967 254 Q CA 1.617 57.260 55.803 -0.266 0.000 0.832 254 Q CB -0.288 28.402 28.738 -0.079 0.000 0.899 254 Q HN 0.521 nan 8.270 nan 0.000 0.442 255 S N 0.074 115.713 115.700 -0.102 0.000 2.419 255 S HA -0.058 4.411 4.470 -0.002 0.000 0.233 255 S C 1.895 176.429 174.600 -0.111 0.000 1.016 255 S CA 0.718 58.917 58.200 -0.003 0.000 0.974 255 S CB -0.186 63.089 63.200 0.125 0.000 0.786 255 S HN 0.466 nan 8.310 nan 0.000 0.492 256 L N -0.124 120.899 121.223 -0.333 0.000 2.109 256 L HA 0.000 4.339 4.340 -0.002 0.000 0.207 256 L C 2.104 178.894 176.870 -0.133 0.000 1.086 256 L CA 0.940 55.504 54.840 -0.460 0.000 0.760 256 L CB -0.507 41.238 42.059 -0.524 0.000 0.910 256 L HN 0.335 nan 8.230 nan 0.000 0.437 257 F N 0.230 120.117 119.950 -0.104 0.000 2.206 257 F HA -0.047 4.479 4.527 -0.002 0.000 0.298 257 F C 2.639 178.425 175.800 -0.023 0.000 1.090 257 F CA 0.621 58.589 58.000 -0.052 0.000 1.323 257 F CB -1.409 37.582 39.000 -0.016 0.000 1.028 257 F HN -0.010 nan 8.300 nan 0.000 0.492 258 A N -0.215 122.708 122.820 0.171 0.000 1.969 258 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 258 A C 1.968 179.625 177.584 0.122 0.000 1.169 258 A CA 1.205 53.322 52.037 0.134 0.000 0.635 258 A CB -0.468 18.603 19.000 0.118 0.000 0.810 258 A HN 0.308 nan 8.150 nan 0.000 0.445 259 K N -1.214 119.252 120.400 0.111 0.000 2.373 259 K HA 0.251 4.570 4.320 -0.002 0.000 0.202 259 K C 0.678 177.338 176.600 0.100 0.000 1.025 259 K CA 0.352 56.739 56.287 0.168 0.000 1.115 259 K CB 0.301 33.037 32.500 0.395 0.000 0.858 259 K HN 0.520 nan 8.250 nan 0.000 0.525 260 G N 1.993 110.821 108.800 0.047 0.000 2.356 260 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.296 260 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.296 260 G C 0.800 175.691 174.900 -0.016 0.000 1.022 260 G CA 0.519 45.639 45.100 0.034 0.000 0.961 260 G HN 0.412 nan 8.290 nan 0.000 0.510 261 A N -1.117 121.604 122.820 -0.164 0.000 1.970 261 A HA 0.671 4.990 4.320 -0.002 0.000 0.216 261 A C 1.573 179.108 177.584 -0.082 0.000 1.170 261 A CA 2.044 53.971 52.037 -0.184 0.000 0.645 261 A CB 0.165 18.745 19.000 -0.700 0.000 0.816 261 A HN 2.238 nan 8.150 nan 0.000 0.447 262 A N -1.147 121.666 122.820 -0.012 0.000 2.515 262 A HA 0.625 4.944 4.320 -0.002 0.000 0.298 262 A C 0.178 177.854 177.584 0.154 0.000 1.059 262 A CA -0.370 51.730 52.037 0.104 0.000 0.698 262 A CB 0.868 19.988 19.000 0.199 0.000 1.289 262 A HN 0.151 nan 8.150 nan 0.000 0.404 263 E N 0.023 120.265 120.200 0.070 0.000 2.216 263 E HA 0.046 4.395 4.350 -0.002 0.000 0.192 263 E C 0.547 177.103 176.600 -0.073 0.000 0.973 263 E CA 0.568 56.946 56.400 -0.037 0.000 0.851 263 E CB 0.440 30.110 29.700 -0.049 0.000 0.804 263 E HN 0.561 nan 8.360 nan 0.000 0.477 264 R N 0.394 120.956 120.500 0.105 0.000 2.584 264 R HA 0.324 4.663 4.340 -0.002 0.000 0.276 264 R C -1.856 174.602 176.300 0.262 0.000 1.046 264 R CA -0.378 55.805 56.100 0.138 0.000 0.906 264 R CB 1.773 32.108 30.300 0.059 0.000 1.215 264 R HN -0.195 nan 8.270 nan 0.000 0.449 265 V N 5.797 125.907 119.914 0.327 0.000 2.384 265 V HA 0.432 4.551 4.120 -0.002 0.000 0.287 265 V C 0.134 176.330 176.094 0.170 0.000 1.020 265 V CA -0.634 61.790 62.300 0.207 0.000 0.850 265 V CB 1.481 33.378 31.823 0.124 0.000 0.987 265 V HN 0.685 nan 8.190 nan 0.000 0.436 266 I N 5.081 125.739 120.570 0.148 0.000 2.297 266 I HA 0.236 4.405 4.170 -0.002 0.000 0.291 266 I C -0.093 176.127 176.117 0.172 0.000 1.033 266 I CA -0.496 60.898 61.300 0.156 0.000 1.253 266 I CB 1.634 39.716 38.000 0.136 0.000 1.396 266 I HN 0.334 nan 8.210 nan 0.000 0.476 267 V N 7.035 127.058 119.914 0.182 0.000 2.397 267 V HA 0.112 4.231 4.120 -0.002 0.000 0.262 267 V C 1.024 177.251 176.094 0.221 0.000 1.047 267 V CA -0.359 62.038 62.300 0.162 0.000 1.003 267 V CB 0.748 32.639 31.823 0.115 0.000 1.037 267 V HN 0.847 nan 8.190 nan 0.000 0.480 268 A N 4.884 127.802 122.820 0.162 0.000 3.063 268 A HA 0.510 4.829 4.320 -0.002 0.000 0.263 268 A C 1.218 178.799 177.584 -0.005 0.000 1.736 268 A CA 0.061 52.141 52.037 0.071 0.000 1.408 268 A CB -0.681 18.250 19.000 -0.114 0.000 1.108 268 A HN 0.960 nan 8.150 nan 0.000 0.621 269 G N 0.835 109.702 108.800 0.112 0.000 2.192 269 G HA2 0.330 4.289 3.960 -0.002 0.000 0.258 269 G HA3 0.330 4.289 3.960 -0.002 0.000 0.258 269 G C -0.108 174.797 174.900 0.008 0.000 1.185 269 G CA 0.111 45.261 45.100 0.082 0.000 0.976 269 G HN 0.589 nan 8.290 nan 0.000 0.446 270 L N 4.856 126.060 121.223 -0.031 0.000 2.334 270 L HA 0.421 4.760 4.340 -0.002 0.000 0.275 270 L C -1.579 175.273 176.870 -0.029 0.000 1.036 270 L CA -2.012 52.794 54.840 -0.056 0.000 0.807 270 L CB 2.227 44.244 42.059 -0.070 0.000 1.231 270 L HN 0.384 nan 8.230 nan 0.000 0.438 271 P HA 0.069 nan 4.420 nan 0.000 0.276 271 P C -0.806 176.485 177.300 -0.015 0.000 1.253 271 P CA -0.420 62.673 63.100 -0.012 0.000 0.766 271 P CB 0.699 32.392 31.700 -0.010 0.000 0.845 272 K N 1.956 122.348 120.400 -0.014 0.000 2.527 272 K HA 0.072 4.391 4.320 -0.002 0.000 0.278 272 K C 0.828 177.421 176.600 -0.012 0.000 0.981 272 K CA 0.827 57.103 56.287 -0.019 0.000 1.009 272 K CB 0.467 32.960 32.500 -0.012 0.000 0.895 272 K HN 0.740 nan 8.250 nan 0.000 0.493 273 S N 2.201 117.891 115.700 -0.017 0.000 6.205 273 S HA 0.314 4.783 4.470 -0.002 0.000 0.117 273 S C -0.995 173.603 174.600 -0.003 0.000 1.381 273 S CA -0.077 58.120 58.200 -0.005 0.000 1.069 273 S CB 0.333 63.532 63.200 -0.001 0.000 1.846 273 S HN 0.695 nan 8.310 nan 0.000 0.610 278 H N 0.988 120.035 119.070 -0.038 0.000 2.534 278 H HA 0.329 4.884 4.556 -0.002 0.000 0.364 278 H C 0.995 176.318 175.328 -0.008 0.000 1.328 278 H CA -0.312 55.725 56.048 -0.019 0.000 1.415 278 H CB 0.853 30.620 29.762 0.007 0.000 1.573 278 H HN 0.673 nan 8.280 nan 0.000 0.601 279 L N 0.893 122.209 121.223 0.156 0.000 2.042 279 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 279 L C 2.020 178.964 176.870 0.123 0.000 1.076 279 L CA 2.093 56.990 54.840 0.095 0.000 0.749 279 L CB -1.005 41.115 42.059 0.102 0.000 0.893 279 L HN 0.747 nan 8.230 nan 0.000 0.432 280 A N -1.843 121.042 122.820 0.107 0.000 2.235 280 A HA -0.009 4.310 4.320 -0.002 0.000 0.208 280 A C 1.826 179.404 177.584 -0.009 0.000 1.172 280 A CA 1.070 53.094 52.037 -0.022 0.000 0.786 280 A CB -1.155 17.781 19.000 -0.106 0.000 0.804 280 A HN 0.612 nan 8.150 nan 0.000 0.479 281 T N -3.694 110.890 114.554 0.049 0.000 3.105 281 T HA 0.266 4.615 4.350 -0.002 0.000 0.253 281 T C 0.727 175.425 174.700 -0.003 0.000 1.047 281 T CA 0.746 62.851 62.100 0.008 0.000 0.944 281 T CB -0.065 68.795 68.868 -0.014 0.000 1.016 281 T HN 0.665 nan 8.240 nan 0.000 0.544 282 V N -2.774 117.177 119.914 0.061 0.000 3.392 282 V HA 0.609 4.727 4.120 -0.002 0.000 0.285 282 V C -0.324 175.904 176.094 0.222 0.000 1.582 282 V CA -0.777 61.610 62.300 0.145 0.000 1.034 282 V CB -0.430 31.489 31.823 0.160 0.000 0.846 282 V HN 0.426 nan 8.190 nan 0.000 0.431 283 F N 1.642 121.562 119.950 -0.049 0.000 2.911 283 F HA 0.733 5.258 4.527 -0.002 0.000 0.349 283 F C -1.046 174.658 175.800 -0.161 0.000 1.222 283 F CA -0.089 57.864 58.000 -0.079 0.000 1.164 283 F CB 1.207 40.179 39.000 -0.047 0.000 1.454 283 F HN 0.057 nan 8.300 nan 0.000 0.616 284 S N 4.058 119.273 115.700 -0.808 0.000 2.595 284 S HA 0.722 5.191 4.470 -0.002 0.000 0.281 284 S C -1.319 172.826 174.600 -0.758 0.000 1.117 284 S CA -0.754 57.002 58.200 -0.742 0.000 0.873 284 S CB 1.911 64.877 63.200 -0.389 0.000 1.108 284 S HN 0.453 nan 8.310 nan 0.000 0.477 285 F N 0.499 120.214 119.950 -0.391 0.000 2.394 285 F HA 0.416 4.942 4.527 -0.002 0.000 0.340 285 F C 0.990 176.716 175.800 -0.124 0.000 1.105 285 F CA -0.731 57.130 58.000 -0.232 0.000 1.124 285 F CB 0.993 39.909 39.000 -0.139 0.000 1.145 285 F HN 0.723 nan 8.300 nan 0.000 0.505 286 C N 0.356 119.721 119.300 0.110 0.000 2.964 286 C HA 0.264 4.723 4.460 -0.002 0.000 0.358 286 C C 0.238 175.275 174.990 0.078 0.000 1.289 286 C CA 0.072 59.127 59.018 0.062 0.000 1.856 286 C CB -0.195 27.551 27.740 0.010 0.000 2.488 286 C HN 0.738 nan 8.230 nan 0.000 0.604 287 D N -0.900 119.575 120.400 0.126 0.000 2.626 287 D HA 0.237 4.876 4.640 -0.002 0.000 0.278 287 D C 0.346 176.696 176.300 0.083 0.000 1.211 287 D CA -0.558 53.490 54.000 0.080 0.000 0.903 287 D CB 1.098 41.932 40.800 0.057 0.000 1.408 287 D HN -0.023 nan 8.370 nan 0.000 0.454 288 R N 0.242 120.754 120.500 0.020 0.000 2.117 288 R HA -0.142 4.197 4.340 -0.002 0.000 0.243 288 R C 0.609 176.944 176.300 0.059 0.000 1.143 288 R CA 1.636 57.727 56.100 -0.015 0.000 0.968 288 R CB -0.183 30.110 30.300 -0.011 0.000 0.863 288 R HN 0.347 nan 8.270 nan 0.000 0.444 289 D N -0.613 119.846 120.400 0.098 0.000 2.623 289 D HA 0.105 4.744 4.640 -0.002 0.000 0.252 289 D C -0.157 176.228 176.300 0.142 0.000 1.294 289 D CA -0.122 53.953 54.000 0.125 0.000 0.824 289 D CB 0.162 41.005 40.800 0.071 0.000 1.070 289 D HN 0.023 nan 8.370 nan 0.000 0.487 290 L N 1.270 122.606 121.223 0.189 0.000 2.410 290 L HA 0.572 4.911 4.340 -0.002 0.000 0.270 290 L C -1.173 175.739 176.870 0.070 0.000 0.983 290 L CA -0.882 54.025 54.840 0.111 0.000 0.822 290 L CB 2.101 44.202 42.059 0.069 0.000 1.285 290 L HN -0.016 nan 8.230 nan 0.000 0.409 291 V N 0.260 120.143 119.914 -0.053 0.000 2.971 291 V HA 0.678 4.797 4.120 -0.002 0.000 0.309 291 V C 0.041 176.058 176.094 -0.128 0.000 1.130 291 V CA -0.646 61.513 62.300 -0.234 0.000 0.964 291 V CB 1.583 33.095 31.823 -0.519 0.000 1.029 291 V HN 0.834 nan 8.190 nan 0.000 0.427 292 T N 0.104 114.563 114.554 -0.160 0.000 2.824 292 T HA 0.840 5.189 4.350 -0.002 0.000 0.277 292 T C -0.345 174.341 174.700 -0.023 0.000 0.975 292 T CA -0.633 61.422 62.100 -0.075 0.000 0.966 292 T CB 1.557 70.378 68.868 -0.077 0.000 1.054 292 T HN 1.644 nan 8.240 nan 0.000 0.533 293 V N 1.007 120.955 119.914 0.056 0.000 2.854 293 V HA 0.206 4.324 4.120 -0.002 0.000 0.274 293 V C -1.097 175.101 176.094 0.174 0.000 1.423 293 V CA -1.006 61.381 62.300 0.146 0.000 0.925 293 V CB 1.147 33.069 31.823 0.164 0.000 1.116 293 V HN 0.940 nan 8.190 nan 0.000 0.459 294 F N 9.225 129.201 119.950 0.044 0.000 2.613 294 F HA 0.372 4.898 4.527 -0.002 0.000 0.341 294 F C -0.731 175.094 175.800 0.041 0.000 1.288 294 F CA -2.031 55.995 58.000 0.044 0.000 1.103 294 F CB 0.799 39.829 39.000 0.051 0.000 1.423 294 F HN 0.378 nan 8.300 nan 0.000 0.651 295 P HA -0.270 nan 4.420 nan 0.000 0.217 295 P C 1.349 178.473 177.300 -0.293 0.000 1.148 295 P CA 1.467 64.457 63.100 -0.182 0.000 0.828 295 P CB 0.217 31.837 31.700 -0.134 0.000 0.783 296 E N -0.572 119.269 120.200 -0.597 0.000 2.130 296 E HA -0.132 4.217 4.350 -0.002 0.000 0.196 296 E C 1.847 178.292 176.600 -0.258 0.000 0.998 296 E CA 1.243 57.357 56.400 -0.477 0.000 0.806 296 E CB -0.152 29.133 29.700 -0.693 0.000 0.738 296 E HN 0.057 nan 8.360 nan 0.000 0.459 297 V N -0.773 119.024 119.914 -0.196 0.000 2.685 297 V HA -0.107 4.012 4.120 -0.002 0.000 0.244 297 V C 2.090 178.158 176.094 -0.044 0.000 1.054 297 V CA 0.640 62.948 62.300 0.013 0.000 1.076 297 V CB 0.302 32.272 31.823 0.244 0.000 0.725 297 V HN 0.124 nan 8.190 nan 0.000 0.467 298 V N 1.601 121.483 119.914 -0.053 0.000 2.295 298 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 298 V C 2.414 178.457 176.094 -0.084 0.000 1.049 298 V CA 2.485 64.727 62.300 -0.096 0.000 1.024 298 V CB -0.873 30.937 31.823 -0.023 0.000 0.648 298 V HN 0.737 nan 8.190 nan 0.000 0.447 299 K N -0.057 120.304 120.400 -0.065 0.000 2.515 299 K HA -0.128 4.191 4.320 -0.002 0.000 0.196 299 K C 1.503 178.074 176.600 -0.048 0.000 1.038 299 K CA 1.240 57.499 56.287 -0.047 0.000 0.967 299 K CB -0.004 32.466 32.500 -0.051 0.000 0.780 299 K HN 0.395 nan 8.250 nan 0.000 0.483 300 E N 0.746 120.909 120.200 -0.061 0.000 2.389 300 E HA 0.141 4.490 4.350 -0.002 0.000 0.199 300 E C 0.570 177.135 176.600 -0.057 0.000 0.978 300 E CA -0.063 56.307 56.400 -0.050 0.000 0.912 300 E CB 0.225 29.901 29.700 -0.040 0.000 0.907 300 E HN 0.344 nan 8.360 nan 0.000 0.494 301 I N 2.139 122.648 120.570 -0.102 0.000 2.845 301 I HA -0.104 4.064 4.170 -0.002 0.000 0.296 301 I C 0.046 176.125 176.117 -0.062 0.000 1.216 301 I CA 0.300 61.517 61.300 -0.138 0.000 1.438 301 I CB 0.517 38.300 38.000 -0.363 0.000 1.342 301 I HN -0.276 nan 8.210 nan 0.000 0.577 302 V N 8.975 128.875 119.914 -0.022 0.000 2.334 302 V HA 0.266 4.385 4.120 -0.002 0.000 0.281 302 V C -1.936 174.138 176.094 -0.034 0.000 1.016 302 V CA -1.615 60.659 62.300 -0.044 0.000 0.832 302 V CB 1.238 33.040 31.823 -0.035 0.000 0.999 302 V HN 0.608 nan 8.190 nan 0.000 0.439 303 P HA 0.349 nan 4.420 nan 0.000 0.275 303 P C -1.108 176.072 177.300 -0.199 0.000 1.227 303 P CA 0.019 63.143 63.100 0.041 0.000 0.781 303 P CB 0.782 32.518 31.700 0.060 0.000 0.906 304 F N -0.362 119.627 119.950 0.065 0.000 2.588 304 F HA 0.351 4.877 4.527 -0.002 0.000 0.314 304 F C 0.557 176.391 175.800 0.055 0.000 1.069 304 F CA -0.734 57.294 58.000 0.048 0.000 0.931 304 F CB 2.079 41.100 39.000 0.035 0.000 1.260 304 F HN 0.082 nan 8.300 nan 0.000 0.465 305 S N 2.409 118.254 115.700 0.241 0.000 2.474 305 S HA 0.559 5.028 4.470 -0.002 0.000 0.321 305 S C -0.973 173.728 174.600 0.169 0.000 1.080 305 S CA -0.450 57.847 58.200 0.161 0.000 1.106 305 S CB 0.641 63.897 63.200 0.095 0.000 0.984 305 S HN 0.273 nan 8.310 nan 0.000 0.464 306 L N 4.472 125.805 121.223 0.183 0.000 2.312 306 L HA 0.575 4.914 4.340 -0.002 0.000 0.281 306 L C 0.360 177.353 176.870 0.205 0.000 1.070 306 L CA 0.398 55.373 54.840 0.226 0.000 0.805 306 L CB 0.740 42.961 42.059 0.271 0.000 1.174 306 L HN 0.604 nan 8.230 nan 0.000 0.434 307 R N 3.334 123.885 120.500 0.086 0.000 2.808 307 R HA 0.558 4.897 4.340 -0.002 0.000 0.272 307 R C -2.507 173.539 176.300 -0.424 0.000 0.995 307 R CA -1.856 54.086 56.100 -0.264 0.000 0.917 307 R CB 1.317 31.518 30.300 -0.165 0.000 1.217 307 R HN 0.318 nan 8.270 nan 0.000 0.471 308 P HA -0.056 nan 4.420 nan 0.000 0.273 308 P C -0.767 176.438 177.300 -0.159 0.000 1.252 308 P CA 0.483 63.279 63.100 -0.507 0.000 0.809 308 P CB 0.352 31.727 31.700 -0.542 0.000 1.017 309 D N -1.375 118.993 120.400 -0.053 0.000 2.484 309 D HA 0.128 4.767 4.640 -0.002 0.000 0.223 309 D C -2.248 174.049 176.300 -0.005 0.000 1.350 309 D CA -0.976 53.012 54.000 -0.020 0.000 0.940 309 D CB -0.302 40.506 40.800 0.014 0.000 1.525 309 D HN -0.065 nan 8.370 nan 0.000 0.504 310 P HA -0.165 nan 4.420 nan 0.000 0.217 310 P C 1.236 178.536 177.300 -0.000 0.000 1.148 310 P CA 1.297 64.397 63.100 0.001 0.000 0.834 310 P CB 0.277 31.974 31.700 -0.005 0.000 0.783 311 S N -2.385 113.308 115.700 -0.011 0.000 2.548 311 S HA 0.076 4.545 4.470 -0.002 0.000 0.215 311 S C 1.048 175.625 174.600 -0.039 0.000 0.976 311 S CA -0.187 58.001 58.200 -0.020 0.000 0.908 311 S CB -0.636 62.551 63.200 -0.021 0.000 0.781 311 S HN 0.078 nan 8.310 nan 0.000 0.519 312 S N 1.681 117.355 115.700 -0.044 0.000 2.614 312 S HA 0.392 4.861 4.470 -0.002 0.000 0.265 312 S C -1.414 173.109 174.600 -0.128 0.000 1.303 312 S CA -1.085 57.049 58.200 -0.110 0.000 1.000 312 S CB 0.568 63.700 63.200 -0.112 0.000 0.935 312 S HN 0.180 nan 8.310 nan 0.000 0.551 313 P HA -0.067 nan 4.420 nan 0.000 0.211 313 P C 0.606 177.862 177.300 -0.073 0.000 1.179 313 P CA 1.462 64.448 63.100 -0.191 0.000 0.910 313 P CB -0.199 31.317 31.700 -0.307 0.000 0.785 314 Y N -2.561 117.764 120.300 0.043 0.000 2.471 314 Y HA 0.549 5.098 4.550 -0.002 0.000 0.286 314 Y C 1.378 177.324 175.900 0.076 0.000 1.188 314 Y CA -0.634 57.497 58.100 0.051 0.000 1.286 314 Y CB -1.208 37.278 38.460 0.043 0.000 1.072 314 Y HN 0.097 nan 8.280 nan 0.000 0.517 315 G N 0.483 109.428 108.800 0.242 0.000 2.132 315 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.234 315 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.234 315 G C -0.160 174.910 174.900 0.284 0.000 0.989 315 G CA 0.237 45.468 45.100 0.219 0.000 0.676 315 G HN 0.683 nan 8.290 nan 0.000 0.522 316 M N -2.278 117.515 119.600 0.322 0.000 3.069 316 M HA 0.633 5.112 4.480 -0.002 0.000 0.274 316 M C -1.783 174.708 176.300 0.319 0.000 1.146 316 M CA -0.767 54.724 55.300 0.320 0.000 0.807 316 M CB 1.577 34.470 32.600 0.488 0.000 1.621 316 M HN 0.618 nan 8.290 nan 0.000 0.521 317 N N 1.679 120.516 118.700 0.229 0.000 2.616 317 N HA 0.334 5.073 4.740 -0.002 0.000 0.281 317 N C -2.113 173.498 175.510 0.168 0.000 1.145 317 N CA -0.575 52.612 53.050 0.228 0.000 0.919 317 N CB 1.763 40.330 38.487 0.134 0.000 1.509 317 N HN 0.973 nan 8.380 nan 0.000 0.537 318 I N 2.104 122.778 120.570 0.174 0.000 2.472 318 I HA 0.448 4.617 4.170 -0.002 0.000 0.290 318 I C -0.797 175.416 176.117 0.159 0.000 1.016 318 I CA -0.134 61.254 61.300 0.147 0.000 1.348 318 I CB 0.502 38.557 38.000 0.091 0.000 1.417 318 I HN 0.515 nan 8.210 nan 0.000 0.521 319 R N 6.249 126.857 120.500 0.181 0.000 2.740 319 R HA 0.453 4.792 4.340 -0.002 0.000 0.273 319 R C -0.850 175.570 176.300 0.200 0.000 0.998 319 R CA -1.003 55.202 56.100 0.174 0.000 0.900 319 R CB 1.382 31.742 30.300 0.099 0.000 1.223 319 R HN 0.692 nan 8.270 nan 0.000 0.466 320 R N 0.993 121.574 120.500 0.134 0.000 2.539 320 R HA 0.140 4.479 4.340 -0.002 0.000 0.275 320 R C -0.423 175.803 176.300 -0.124 0.000 1.077 320 R CA -0.151 55.893 56.100 -0.093 0.000 1.097 320 R CB 0.753 30.969 30.300 -0.140 0.000 1.018 320 R HN 0.360 nan 8.270 nan 0.000 0.483 321 E N 2.349 122.416 120.200 -0.222 0.000 2.158 321 E HA 0.069 4.417 4.350 -0.002 0.000 0.271 321 E C -0.079 176.440 176.600 -0.135 0.000 0.911 321 E CA -0.404 55.920 56.400 -0.128 0.000 0.767 321 E CB 1.900 31.544 29.700 -0.094 0.000 1.120 321 E HN 0.532 nan 8.360 nan 0.000 0.405 322 E N 1.768 121.916 120.200 -0.087 0.000 2.122 322 E HA 0.006 4.355 4.350 -0.002 0.000 0.190 322 E C -0.091 176.470 176.600 -0.064 0.000 0.977 322 E CA 0.771 57.126 56.400 -0.076 0.000 0.820 322 E CB 0.276 29.945 29.700 -0.051 0.000 0.770 322 E HN 0.336 nan 8.360 nan 0.000 0.462 323 K N 1.109 121.475 120.400 -0.058 0.000 2.168 323 K HA 0.099 4.418 4.320 -0.002 0.000 0.258 323 K C 0.397 176.969 176.600 -0.047 0.000 1.010 323 K CA -0.055 56.203 56.287 -0.048 0.000 0.929 323 K CB 0.348 32.820 32.500 -0.047 0.000 0.998 323 K HN 0.022 nan 8.250 nan 0.000 0.479 324 T N -0.619 113.916 114.554 -0.032 0.000 2.902 324 T HA -0.192 4.157 4.350 -0.002 0.000 0.317 324 T C 1.003 175.702 174.700 -0.001 0.000 1.064 324 T CA 0.044 62.140 62.100 -0.006 0.000 1.130 324 T CB 0.085 68.953 68.868 -0.000 0.000 1.073 324 T HN 0.556 nan 8.240 nan 0.000 0.524 325 F N 2.922 122.803 119.950 -0.115 0.000 2.043 325 F HA -0.153 4.373 4.527 -0.002 0.000 0.297 325 F C 2.055 177.771 175.800 -0.141 0.000 1.118 325 F CA 1.851 59.766 58.000 -0.141 0.000 1.202 325 F CB -0.577 38.310 39.000 -0.188 0.000 0.965 325 F HN 0.557 nan 8.300 nan 0.000 0.482 326 L N 0.253 121.362 121.223 -0.190 0.000 2.042 326 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 326 L C 2.550 179.284 176.870 -0.228 0.000 1.076 326 L CA 1.969 56.633 54.840 -0.294 0.000 0.749 326 L CB -0.700 41.345 42.059 -0.024 0.000 0.893 326 L HN 0.272 nan 8.230 nan 0.000 0.432 327 E N -0.965 119.154 120.200 -0.135 0.000 2.153 327 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 327 E C 2.199 178.726 176.600 -0.121 0.000 0.988 327 E CA 1.076 57.420 56.400 -0.094 0.000 0.811 327 E CB 0.128 29.793 29.700 -0.057 0.000 0.746 327 E HN 0.285 nan 8.360 nan 0.000 0.466 328 V N 0.090 119.896 119.914 -0.180 0.000 2.407 328 V HA -0.186 3.932 4.120 -0.002 0.000 0.245 328 V C 2.204 178.186 176.094 -0.187 0.000 1.041 328 V CA 0.896 63.098 62.300 -0.163 0.000 1.040 328 V CB -0.045 31.686 31.823 -0.153 0.000 0.671 328 V HN 0.132 nan 8.190 nan 0.000 0.455 329 V N 0.360 120.065 119.914 -0.349 0.000 2.219 329 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 329 V C 2.648 178.700 176.094 -0.070 0.000 1.053 329 V CA 2.230 64.385 62.300 -0.242 0.000 1.009 329 V CB -1.255 30.344 31.823 -0.373 0.000 0.636 329 V HN 0.570 nan 8.190 nan 0.000 0.445 330 A N 0.397 123.177 122.820 -0.067 0.000 2.007 330 A HA -0.382 3.937 4.320 -0.002 0.000 0.214 330 A C 2.254 179.833 177.584 -0.008 0.000 1.302 330 A CA 2.538 54.572 52.037 -0.005 0.000 0.770 330 A CB -1.186 17.805 19.000 -0.016 0.000 0.831 330 A HN 0.681 nan 8.150 nan 0.000 0.491 331 E N 0.294 120.478 120.200 -0.026 0.000 2.401 331 E HA -0.252 4.097 4.350 -0.002 0.000 0.204 331 E C 1.903 178.497 176.600 -0.011 0.000 1.036 331 E CA 1.887 58.276 56.400 -0.018 0.000 0.856 331 E CB -0.262 29.422 29.700 -0.026 0.000 0.770 331 E HN 0.671 nan 8.360 nan 0.000 0.527 332 S N 0.130 115.823 115.700 -0.013 0.000 2.388 332 S HA -0.054 4.415 4.470 -0.002 0.000 0.223 332 S C 1.943 176.557 174.600 0.025 0.000 1.034 332 S CA 0.552 58.754 58.200 0.003 0.000 0.963 332 S CB -0.257 62.941 63.200 -0.003 0.000 0.827 332 S HN 0.316 nan 8.310 nan 0.000 0.481 333 L N 1.459 122.703 121.223 0.035 0.000 2.612 333 L HA 0.458 4.796 4.340 -0.002 0.000 0.230 333 L C 1.474 178.358 176.870 0.023 0.000 1.140 333 L CA 0.342 55.204 54.840 0.037 0.000 0.896 333 L CB -0.639 41.448 42.059 0.047 0.000 1.065 333 L HN 0.475 nan 8.230 nan 0.000 0.447 334 G N 0.633 109.443 108.800 0.016 0.000 2.295 334 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.287 334 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.287 334 G C -0.200 174.707 174.900 0.013 0.000 1.055 334 G CA -0.112 44.994 45.100 0.010 0.000 0.922 334 G HN 0.145 nan 8.290 nan 0.000 0.503 335 L N -0.786 120.448 121.223 0.020 0.000 2.387 335 L HA 0.630 4.969 4.340 -0.002 0.000 0.266 335 L C 1.636 178.515 176.870 0.015 0.000 1.059 335 L CA -0.631 54.223 54.840 0.023 0.000 0.801 335 L CB 0.926 43.010 42.059 0.041 0.000 1.223 335 L HN -0.004 nan 8.230 nan 0.000 0.456 336 K N 1.149 121.558 120.400 0.014 0.000 2.044 336 K HA 0.029 4.348 4.320 -0.002 0.000 0.204 336 K C -0.098 176.507 176.600 0.009 0.000 1.049 336 K CA 1.265 57.558 56.287 0.009 0.000 0.945 336 K CB 0.166 32.671 32.500 0.008 0.000 0.724 336 K HN 0.731 nan 8.250 nan 0.000 0.440 337 K N -0.336 120.075 120.400 0.017 0.000 2.557 337 K HA 0.249 4.568 4.320 -0.002 0.000 0.257 337 K C -1.036 175.586 176.600 0.036 0.000 0.933 337 K CA -0.614 55.685 56.287 0.020 0.000 0.820 337 K CB 0.913 33.421 32.500 0.014 0.000 1.330 337 K HN -0.164 nan 8.250 nan 0.000 0.432 338 L N 3.748 124.998 121.223 0.046 0.000 2.319 338 L HA 0.309 4.648 4.340 -0.002 0.000 0.280 338 L C 0.282 177.184 176.870 0.053 0.000 1.099 338 L CA -0.589 54.294 54.840 0.071 0.000 0.828 338 L CB 0.685 42.802 42.059 0.097 0.000 1.150 338 L HN 0.611 nan 8.230 nan 0.000 0.442 339 R N 2.667 123.197 120.500 0.049 0.000 2.404 339 R HA 0.177 4.516 4.340 -0.002 0.000 0.315 339 R C -0.384 175.936 176.300 0.034 0.000 1.032 339 R CA -0.214 55.907 56.100 0.034 0.000 0.992 339 R CB 0.449 30.765 30.300 0.025 0.000 0.959 339 R HN 0.482 nan 8.270 nan 0.000 0.428 340 V N 1.053 120.985 119.914 0.030 0.000 2.435 340 V HA 0.533 4.652 4.120 -0.002 0.000 0.290 340 V C -0.031 176.070 176.094 0.013 0.000 1.030 340 V CA -0.857 61.462 62.300 0.031 0.000 0.881 340 V CB 1.919 33.775 31.823 0.055 0.000 0.983 340 V HN 0.339 nan 8.190 nan 0.000 0.445 341 V N 5.156 125.069 119.914 -0.002 0.000 2.398 341 V HA 0.472 4.591 4.120 -0.002 0.000 0.286 341 V C 0.332 176.427 176.094 0.002 0.000 1.026 341 V CA -0.404 61.887 62.300 -0.015 0.000 0.868 341 V CB 1.272 33.068 31.823 -0.045 0.000 0.982 341 V HN 1.070 nan 8.190 nan 0.000 0.443 342 E N 2.276 122.483 120.200 0.013 0.000 2.312 342 E HA 0.644 4.993 4.350 -0.002 0.000 0.259 342 E C -0.724 175.899 176.600 0.038 0.000 1.122 342 E CA -0.601 55.819 56.400 0.034 0.000 0.922 342 E CB 1.140 30.859 29.700 0.031 0.000 1.109 342 E HN 0.624 nan 8.360 nan 0.000 0.442 343 T N 1.298 115.895 114.554 0.071 0.000 3.337 343 T HA 0.444 4.793 4.350 -0.002 0.000 0.321 343 T C -0.164 174.595 174.700 0.098 0.000 0.852 343 T CA -0.170 61.951 62.100 0.035 0.000 1.242 343 T CB 0.792 69.644 68.868 -0.027 0.000 0.979 343 T HN 0.915 nan 8.240 nan 0.000 0.508 353 E N 2.177 122.232 120.200 -0.241 0.000 2.460 353 E HA 0.078 4.427 4.350 -0.002 0.000 0.200 353 E C -0.084 176.491 176.600 -0.041 0.000 1.011 353 E CA 0.679 57.022 56.400 -0.095 0.000 0.912 353 E CB 0.613 30.285 29.700 -0.047 0.000 0.953 353 E HN 0.449 nan 8.360 nan 0.000 0.494 354 Q N -2.128 117.649 119.800 -0.038 0.000 2.522 354 Q HA 0.190 4.529 4.340 -0.002 0.000 0.285 354 Q C -1.169 174.879 176.000 0.079 0.000 0.982 354 Q CA -1.111 54.718 55.803 0.043 0.000 0.805 354 Q CB 0.243 29.022 28.738 0.068 0.000 1.457 354 Q HN 0.096 nan 8.270 nan 0.000 0.394 355 W N 2.336 123.626 121.300 -0.016 0.000 2.187 355 W HA 0.276 4.935 4.660 -0.002 0.000 0.348 355 W C -0.642 175.896 176.519 0.031 0.000 1.282 355 W CA 1.089 58.438 57.345 0.007 0.000 1.271 355 W CB 0.725 30.192 29.460 0.013 0.000 1.170 355 W HN 0.679 nan 8.180 nan 0.000 0.583 356 D N 3.617 123.291 120.400 -1.209 0.000 2.947 356 D HA 0.071 4.710 4.640 -0.002 0.000 0.224 356 D C -2.054 173.333 176.300 -1.522 0.000 1.230 356 D CA -0.464 52.943 54.000 -0.988 0.000 0.871 356 D CB 1.747 42.335 40.800 -0.353 0.000 1.671 356 D HN 0.370 nan 8.370 nan 0.000 0.507 357 D N 1.729 121.483 120.400 -1.077 0.000 2.542 357 D HA 0.401 5.040 4.640 -0.002 0.000 0.252 357 D C -0.251 175.931 176.300 -0.197 0.000 1.222 357 D CA -0.444 53.241 54.000 -0.525 0.000 0.895 357 D CB 1.599 42.214 40.800 -0.309 0.000 1.207 357 D HN 0.511 nan 8.370 nan 0.000 0.558 358 G N 3.228 111.957 108.800 -0.118 0.000 3.969 358 G HA2 0.045 4.004 3.960 -0.002 0.000 0.291 358 G HA3 0.045 4.004 3.960 -0.002 0.000 0.291 358 G C 0.510 175.391 174.900 -0.031 0.000 1.016 358 G CA -0.382 44.691 45.100 -0.045 0.000 0.819 358 G HN 0.356 nan 8.290 nan 0.000 0.493 359 N N 1.140 119.824 118.700 -0.026 0.000 2.326 359 N HA 0.009 4.748 4.740 -0.002 0.000 0.239 359 N C 0.681 176.180 175.510 -0.018 0.000 1.301 359 N CA 0.351 53.383 53.050 -0.030 0.000 0.909 359 N CB 0.255 38.734 38.487 -0.013 0.000 1.156 359 N HN 0.333 nan 8.380 nan 0.000 0.462 360 N N -0.980 117.690 118.700 -0.050 0.000 2.869 360 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 360 N C -0.656 174.879 175.510 0.042 0.000 1.104 360 N CA 0.048 53.104 53.050 0.009 0.000 0.760 360 N CB -1.026 37.501 38.487 0.068 0.000 1.108 360 N HN 0.359 nan 8.380 nan 0.000 0.555 361 V N -1.159 118.752 119.914 -0.005 0.000 2.583 361 V HA 0.598 4.717 4.120 -0.002 0.000 0.287 361 V C 0.955 177.102 176.094 0.087 0.000 1.051 361 V CA -0.510 61.784 62.300 -0.011 0.000 1.010 361 V CB 1.679 33.477 31.823 -0.041 0.000 0.988 361 V HN 0.046 nan 8.190 nan 0.000 0.478 362 V N 5.750 125.718 119.914 0.090 0.000 2.607 362 V HA 0.366 4.485 4.120 -0.002 0.000 0.289 362 V C 0.331 176.482 176.094 0.096 0.000 1.053 362 V CA -0.250 62.143 62.300 0.155 0.000 0.996 362 V CB 1.232 33.120 31.823 0.107 0.000 0.995 362 V HN 1.206 nan 8.190 nan 0.000 0.476 363 C N 7.246 126.613 119.300 0.111 0.000 2.373 363 C HA 0.322 4.780 4.460 -0.002 0.000 0.354 363 C C 1.654 176.667 174.990 0.038 0.000 1.249 363 C CA -0.505 58.553 59.018 0.066 0.000 1.784 363 C CB -0.670 27.114 27.740 0.074 0.000 2.408 363 C HN 0.938 nan 8.230 nan 0.000 0.542 364 L N 2.727 123.964 121.223 0.023 0.000 2.270 364 L HA 0.106 4.445 4.340 -0.002 0.000 0.210 364 L C 1.228 178.097 176.870 -0.001 0.000 1.104 364 L CA 1.087 55.932 54.840 0.009 0.000 0.804 364 L CB -0.308 41.754 42.059 0.005 0.000 0.937 364 L HN 0.831 nan 8.230 nan 0.000 0.450 365 E N -1.279 118.922 120.200 0.001 0.000 2.432 365 E HA 0.259 4.608 4.350 -0.002 0.000 0.279 365 E C -2.845 173.754 176.600 -0.002 0.000 1.099 365 E CA -1.909 54.489 56.400 -0.004 0.000 0.859 365 E CB 1.111 30.806 29.700 -0.009 0.000 1.402 365 E HN -0.336 nan 8.360 nan 0.000 0.451 366 P HA 0.068 nan 4.420 nan 0.000 0.256 366 P C 0.473 177.772 177.300 -0.001 0.000 1.189 366 P CA 2.417 65.513 63.100 -0.006 0.000 0.808 366 P CB 0.025 31.718 31.700 -0.012 0.000 0.793 367 G N 1.952 110.756 108.800 0.006 0.000 2.175 367 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.244 367 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.244 367 G C -0.114 174.785 174.900 -0.002 0.000 0.982 367 G CA -0.231 44.871 45.100 0.003 0.000 0.641 367 G HN 0.486 nan 8.290 nan 0.000 0.527 368 V N 1.152 121.066 119.914 -0.000 0.000 2.409 368 V HA 0.743 4.862 4.120 -0.002 0.000 0.290 368 V C 0.396 176.490 176.094 0.001 0.000 1.017 368 V CA -0.288 62.009 62.300 -0.004 0.000 0.841 368 V CB 1.499 33.318 31.823 -0.006 0.000 1.003 368 V HN 1.257 nan 8.190 nan 0.000 0.426 369 V N 3.288 123.197 119.914 -0.007 0.000 3.074 369 V HA 0.836 4.955 4.120 -0.002 0.000 0.314 369 V C -0.733 175.342 176.094 -0.031 0.000 1.117 369 V CA -0.799 61.497 62.300 -0.008 0.000 1.014 369 V CB 2.431 34.249 31.823 -0.008 0.000 1.057 369 V HN 0.423 nan 8.190 nan 0.000 0.438 370 V N 2.648 122.534 119.914 -0.046 0.000 2.398 370 V HA 0.884 5.003 4.120 -0.002 0.000 0.286 370 V C 0.848 176.823 176.094 -0.198 0.000 1.026 370 V CA 0.812 63.040 62.300 -0.120 0.000 0.868 370 V CB 0.769 32.516 31.823 -0.127 0.000 0.982 370 V HN 1.395 nan 8.190 nan 0.000 0.443 371 G N 3.067 111.735 108.800 -0.220 0.000 3.222 371 G HA2 0.608 4.567 3.960 -0.002 0.000 0.263 371 G HA3 0.608 4.567 3.960 -0.002 0.000 0.263 371 G C -1.803 172.904 174.900 -0.322 0.000 1.312 371 G CA -0.596 44.350 45.100 -0.256 0.000 0.934 371 G HN 0.426 nan 8.290 nan 0.000 0.577 372 Y N -0.008 120.240 120.300 -0.087 0.000 2.420 372 Y HA 0.270 4.819 4.550 -0.002 0.000 0.334 372 Y C 1.343 177.216 175.900 -0.046 0.000 1.094 372 Y CA -0.330 57.728 58.100 -0.070 0.000 1.126 372 Y CB 2.235 40.666 38.460 -0.048 0.000 1.217 372 Y HN 0.728 nan 8.280 nan 0.000 0.462 373 D N 0.076 120.572 120.400 0.159 0.000 2.269 373 D HA -0.178 4.461 4.640 -0.002 0.000 0.208 373 D C 1.693 178.036 176.300 0.072 0.000 0.963 373 D CA 1.000 55.050 54.000 0.083 0.000 0.864 373 D CB -0.121 40.719 40.800 0.067 0.000 0.936 373 D HN 0.618 nan 8.370 nan 0.000 0.505 374 R N 0.385 120.933 120.500 0.080 0.000 2.189 374 R HA -0.010 4.328 4.340 -0.002 0.000 0.223 374 R C 0.163 176.485 176.300 0.036 0.000 1.092 374 R CA 0.707 56.834 56.100 0.045 0.000 0.989 374 R CB -0.498 29.810 30.300 0.014 0.000 0.876 374 R HN -0.020 nan 8.270 nan 0.000 0.457 375 N N 2.178 120.902 118.700 0.039 0.000 3.250 375 N HA -0.021 4.718 4.740 -0.002 0.000 0.307 375 N C 0.537 176.055 175.510 0.014 0.000 1.355 375 N CA 0.585 53.639 53.050 0.006 0.000 1.192 375 N CB 1.215 39.695 38.487 -0.012 0.000 1.478 375 N HN 0.400 nan 8.380 nan 0.000 0.543 376 T N -2.497 112.079 114.554 0.037 0.000 2.821 376 T HA -0.195 4.154 4.350 -0.002 0.000 0.267 376 T C 1.803 176.534 174.700 0.051 0.000 1.046 376 T CA 0.780 62.903 62.100 0.039 0.000 1.139 376 T CB -0.424 68.474 68.868 0.050 0.000 0.871 376 T HN 0.310 nan 8.240 nan 0.000 0.454 377 Y N 2.479 122.755 120.300 -0.039 0.000 2.049 377 Y HA -0.131 4.418 4.550 -0.002 0.000 0.277 377 Y C 2.768 178.639 175.900 -0.048 0.000 1.143 377 Y CA 2.128 60.202 58.100 -0.043 0.000 1.115 377 Y CB -1.020 37.407 38.460 -0.055 0.000 0.975 377 Y HN 0.229 nan 8.280 nan 0.000 0.487 378 T N 1.153 115.625 114.554 -0.137 0.000 2.652 378 T HA -0.199 4.149 4.350 -0.002 0.000 0.267 378 T C 1.636 176.230 174.700 -0.177 0.000 1.039 378 T CA 1.629 63.604 62.100 -0.208 0.000 1.153 378 T CB -0.429 68.380 68.868 -0.099 0.000 0.863 378 T HN 0.383 nan 8.240 nan 0.000 0.428 379 N N 0.660 119.297 118.700 -0.104 0.000 2.348 379 N HA -0.075 4.664 4.740 -0.002 0.000 0.185 379 N C 1.926 177.377 175.510 -0.097 0.000 1.019 379 N CA 1.064 54.066 53.050 -0.081 0.000 0.880 379 N CB -0.542 37.919 38.487 -0.043 0.000 0.965 379 N HN 0.383 nan 8.380 nan 0.000 0.437 380 T N 2.101 116.574 114.554 -0.134 0.000 2.668 380 T HA 0.042 4.391 4.350 -0.002 0.000 0.258 380 T C 2.148 176.749 174.700 -0.165 0.000 1.051 380 T CA 0.615 62.636 62.100 -0.132 0.000 1.155 380 T CB -0.313 68.479 68.868 -0.127 0.000 0.864 380 T HN 0.106 nan 8.240 nan 0.000 0.413 381 L N 0.898 121.958 121.223 -0.273 0.000 2.030 381 L HA -0.220 4.119 4.340 -0.002 0.000 0.222 381 L C 2.618 179.408 176.870 -0.133 0.000 1.082 381 L CA 1.577 56.282 54.840 -0.224 0.000 0.785 381 L CB -1.134 40.745 42.059 -0.299 0.000 0.895 381 L HN 0.249 nan 8.230 nan 0.000 0.439 382 L N -0.645 120.505 121.223 -0.122 0.000 2.043 382 L HA -0.247 4.092 4.340 -0.002 0.000 0.212 382 L C 2.963 179.797 176.870 -0.060 0.000 1.075 382 L CA 1.413 56.205 54.840 -0.080 0.000 0.752 382 L CB -0.341 41.675 42.059 -0.072 0.000 0.891 382 L HN 0.232 nan 8.230 nan 0.000 0.432 383 R N -0.095 120.368 120.500 -0.061 0.000 2.073 383 R HA -0.156 4.183 4.340 -0.002 0.000 0.234 383 R C 2.267 178.542 176.300 -0.041 0.000 1.134 383 R CA 1.263 57.336 56.100 -0.044 0.000 0.952 383 R CB -0.237 30.039 30.300 -0.041 0.000 0.850 383 R HN 0.177 nan 8.270 nan 0.000 0.433 384 K N -0.135 120.234 120.400 -0.052 0.000 2.286 384 K HA -0.090 4.229 4.320 -0.002 0.000 0.203 384 K C 1.434 178.013 176.600 -0.035 0.000 1.045 384 K CA 1.244 57.505 56.287 -0.043 0.000 0.935 384 K CB -0.023 32.445 32.500 -0.054 0.000 0.737 384 K HN 0.199 nan 8.250 nan 0.000 0.460 385 A N 0.078 122.874 122.820 -0.039 0.000 2.276 385 A HA 0.194 4.513 4.320 -0.002 0.000 0.212 385 A C 1.123 178.696 177.584 -0.017 0.000 1.230 385 A CA 0.759 52.780 52.037 -0.027 0.000 0.844 385 A CB -0.238 18.744 19.000 -0.030 0.000 0.860 385 A HN 0.402 nan 8.150 nan 0.000 0.486 386 G N -1.570 107.219 108.800 -0.018 0.000 2.136 386 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.242 386 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.242 386 G C 0.017 174.909 174.900 -0.013 0.000 0.989 386 G CA 0.136 45.228 45.100 -0.013 0.000 0.682 386 G HN 0.974 nan 8.290 nan 0.000 0.522 387 V N 0.270 120.173 119.914 -0.018 0.000 2.435 387 V HA 0.586 4.705 4.120 -0.002 0.000 0.290 387 V C 0.455 176.536 176.094 -0.021 0.000 1.030 387 V CA -1.021 61.269 62.300 -0.017 0.000 0.881 387 V CB 1.981 33.793 31.823 -0.018 0.000 0.983 387 V HN 0.369 nan 8.190 nan 0.000 0.445 388 E N 3.297 123.486 120.200 -0.018 0.000 2.194 388 E HA 0.416 4.764 4.350 -0.002 0.000 0.284 388 E C -1.431 175.155 176.600 -0.023 0.000 1.035 388 E CA -0.356 56.033 56.400 -0.019 0.000 0.836 388 E CB 1.611 31.302 29.700 -0.015 0.000 1.070 388 E HN 0.538 nan 8.360 nan 0.000 0.401 389 V N 7.007 126.905 119.914 -0.027 0.000 2.313 389 V HA 0.200 4.319 4.120 -0.002 0.000 0.278 389 V C 0.241 176.314 176.094 -0.035 0.000 1.017 389 V CA -0.800 61.479 62.300 -0.035 0.000 0.823 389 V CB 0.864 32.663 31.823 -0.040 0.000 1.010 389 V HN 0.635 nan 8.190 nan 0.000 0.443 390 I N 4.732 125.279 120.570 -0.038 0.000 2.588 390 I HA 0.252 4.421 4.170 -0.002 0.000 0.283 390 I C 0.871 176.948 176.117 -0.066 0.000 1.119 390 I CA 0.560 61.835 61.300 -0.041 0.000 1.419 390 I CB 0.979 38.958 38.000 -0.034 0.000 1.394 390 I HN 0.700 nan 8.210 nan 0.000 0.562 391 T N 5.117 119.637 114.554 -0.056 0.000 2.932 391 T HA 0.870 5.219 4.350 -0.002 0.000 0.289 391 T C -0.229 174.424 174.700 -0.077 0.000 1.039 391 T CA -0.753 61.304 62.100 -0.072 0.000 1.024 391 T CB 2.580 71.433 68.868 -0.025 0.000 1.090 391 T HN 0.595 nan 8.240 nan 0.000 0.496 392 I N -1.841 118.662 120.570 -0.112 0.000 3.343 392 I HA 0.781 4.950 4.170 -0.002 0.000 0.315 392 I C -0.712 175.449 176.117 0.072 0.000 1.153 392 I CA -1.187 60.074 61.300 -0.064 0.000 0.952 392 I CB 1.981 39.869 38.000 -0.187 0.000 1.287 392 I HN 0.673 nan 8.210 nan 0.000 0.472 393 S N 0.862 116.638 115.700 0.127 0.000 2.457 393 S HA 0.657 5.126 4.470 -0.002 0.000 0.289 393 S C 0.684 175.438 174.600 0.257 0.000 1.163 393 S CA 0.071 58.373 58.200 0.169 0.000 1.078 393 S CB 1.365 64.627 63.200 0.104 0.000 0.987 393 S HN 0.806 nan 8.310 nan 0.000 0.482 394 A N 4.146 127.056 122.820 0.149 0.000 1.975 394 A HA 0.103 4.421 4.320 -0.002 0.000 0.215 394 A C 2.195 179.735 177.584 -0.074 0.000 1.170 394 A CA 1.222 53.139 52.037 -0.199 0.000 0.656 394 A CB -0.934 17.750 19.000 -0.527 0.000 0.821 394 A HN 0.807 nan 8.150 nan 0.000 0.449 395 S N -0.122 115.584 115.700 0.009 0.000 2.421 395 S HA -0.218 4.251 4.470 -0.002 0.000 0.239 395 S C 1.635 176.267 174.600 0.052 0.000 1.054 395 S CA 1.937 60.158 58.200 0.034 0.000 1.035 395 S CB -0.137 63.108 63.200 0.075 0.000 0.840 395 S HN 0.694 nan 8.310 nan 0.000 0.475 396 E N -1.006 119.237 120.200 0.071 0.000 2.564 396 E HA 0.232 4.581 4.350 -0.002 0.000 0.203 396 E C 1.755 178.417 176.600 0.104 0.000 0.867 396 E CA -0.144 56.316 56.400 0.100 0.000 1.250 396 E CB -0.744 29.029 29.700 0.122 0.000 1.215 396 E HN 0.242 nan 8.360 nan 0.000 0.566 397 L N 1.305 122.605 121.223 0.128 0.000 2.187 397 L HA -0.015 4.324 4.340 -0.002 0.000 0.213 397 L C 1.967 178.950 176.870 0.189 0.000 1.100 397 L CA 2.010 56.971 54.840 0.202 0.000 0.765 397 L CB -0.827 41.409 42.059 0.295 0.000 0.904 397 L HN 0.243 nan 8.230 nan 0.000 0.437 398 G N -2.391 106.385 108.800 -0.039 0.000 2.796 398 G HA2 -0.060 3.898 3.960 -0.002 0.000 0.210 398 G HA3 -0.060 3.898 3.960 -0.002 0.000 0.210 398 G C 1.542 176.358 174.900 -0.141 0.000 1.146 398 G CA -0.262 44.664 45.100 -0.290 0.000 0.779 398 G HN 0.159 nan 8.290 nan 0.000 0.535 399 R N 1.231 121.688 120.500 -0.070 0.000 2.189 399 R HA 0.019 4.358 4.340 -0.002 0.000 0.218 399 R C 2.305 178.539 176.300 -0.111 0.000 1.074 399 R CA 0.644 56.709 56.100 -0.058 0.000 0.991 399 R CB -1.066 29.232 30.300 -0.003 0.000 0.883 399 R HN 0.304 nan 8.270 nan 0.000 0.457 400 G N 1.249 110.019 108.800 -0.049 0.000 2.304 400 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.192 400 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.192 400 G C 0.808 175.614 174.900 -0.157 0.000 1.314 400 G CA 0.609 45.637 45.100 -0.120 0.000 0.966 400 G HN 0.334 nan 8.290 nan 0.000 0.550 401 R N -0.857 119.714 120.500 0.117 0.000 2.451 401 R HA 0.275 4.614 4.340 -0.002 0.000 0.320 401 R C 0.136 176.376 176.300 -0.100 0.000 0.731 401 R CA 0.428 56.470 56.100 -0.097 0.000 0.978 401 R CB 0.795 30.953 30.300 -0.238 0.000 1.654 401 R HN 0.673 nan 8.270 nan 0.000 0.520 402 G N -0.796 108.095 108.800 0.151 0.000 2.692 402 G HA2 0.639 4.598 3.960 -0.002 0.000 0.291 402 G HA3 0.639 4.598 3.960 -0.002 0.000 0.291 402 G C -0.927 174.232 174.900 0.432 0.000 1.423 402 G CA -0.293 44.945 45.100 0.230 0.000 0.843 402 G HN 0.102 nan 8.290 nan 0.000 0.486 403 G N -1.413 107.580 108.800 0.322 0.000 3.105 403 G HA2 0.578 4.537 3.960 -0.002 0.000 0.277 403 G HA3 0.578 4.537 3.960 -0.002 0.000 0.277 403 G C 1.159 176.079 174.900 0.034 0.000 1.375 403 G CA 0.448 45.657 45.100 0.182 0.000 0.962 403 G HN 1.432 nan 8.290 nan 0.000 0.541 404 G N -1.129 107.550 108.800 -0.202 0.000 2.597 404 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.222 404 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.222 404 G C 0.983 175.959 174.900 0.128 0.000 1.135 404 G CA 1.256 46.282 45.100 -0.123 0.000 0.759 404 G HN 0.639 nan 8.290 nan 0.000 0.595 408 T N -1.848 112.830 114.554 0.206 0.000 2.971 408 T HA 0.504 4.853 4.350 -0.002 0.000 0.304 408 T C -0.998 173.727 174.700 0.042 0.000 1.038 408 T CA -0.729 61.424 62.100 0.089 0.000 1.007 408 T CB 2.317 71.214 68.868 0.049 0.000 1.055 408 T HN 0.230 nan 8.240 nan 0.000 0.451 409 C N 5.344 124.679 119.300 0.058 0.000 2.258 409 C HA 0.602 5.061 4.460 -0.002 0.000 0.321 409 C C -2.633 172.377 174.990 0.034 0.000 1.168 409 C CA -1.920 57.147 59.018 0.081 0.000 1.531 409 C CB -0.645 27.196 27.740 0.169 0.000 2.095 409 C HN 0.708 nan 8.230 nan 0.000 0.449 410 P HA 0.176 nan 4.420 nan 0.000 0.268 410 P C 0.606 177.814 177.300 -0.154 0.000 1.204 410 P CA 0.275 63.336 63.100 -0.066 0.000 0.768 410 P CB 0.496 32.167 31.700 -0.048 0.000 0.842 411 I N 1.374 121.760 120.570 -0.307 0.000 3.445 411 I HA 0.100 4.269 4.170 -0.002 0.000 0.288 411 I C 0.310 176.132 176.117 -0.491 0.000 1.198 411 I CA 0.648 61.522 61.300 -0.709 0.000 1.417 411 I CB 0.190 37.754 38.000 -0.725 0.000 1.205 411 I HN 0.021 nan 8.210 nan 0.000 0.448 412 V N 3.021 122.773 119.914 -0.271 0.000 2.482 412 V HA 0.509 4.628 4.120 -0.002 0.000 0.295 412 V C -0.333 175.720 176.094 -0.067 0.000 1.026 412 V CA -0.598 61.612 62.300 -0.151 0.000 0.856 412 V CB 2.470 34.203 31.823 -0.150 0.000 1.001 412 V HN 0.281 nan 8.190 nan 0.000 0.424 413 R N 2.262 122.770 120.500 0.013 0.000 2.535 413 R HA 0.417 4.756 4.340 -0.002 0.000 0.274 413 R C -1.608 174.755 176.300 0.106 0.000 1.090 413 R CA -0.634 55.486 56.100 0.032 0.000 0.930 413 R CB 2.191 32.502 30.300 0.018 0.000 1.223 413 R HN 0.696 nan 8.270 nan 0.000 0.441 414 D N 4.751 125.187 120.400 0.059 0.000 2.372 414 D HA 0.187 4.826 4.640 -0.002 0.000 0.243 414 D C -2.209 174.146 176.300 0.091 0.000 1.121 414 D CA -1.168 52.861 54.000 0.048 0.000 0.898 414 D CB 0.816 41.617 40.800 0.003 0.000 1.202 414 D HN 0.234 nan 8.370 nan 0.000 0.428 415 P HA -0.110 nan 4.420 nan 0.000 0.267 415 P C -0.035 177.290 177.300 0.042 0.000 1.175 415 P CA 0.028 63.178 63.100 0.083 0.000 0.763 415 P CB 0.464 32.156 31.700 -0.014 0.000 0.795 416 I N 0.000 120.593 120.570 0.038 0.000 2.984 416 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 416 I CA 0.000 61.301 61.300 0.001 0.000 1.566 416 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494