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 3fcx_1_B DATA FIRST_RESID 3 DATA SEQUENCE LKQISSNKCF GGLQKVFEHD SVELNCKMKF AVYLPPKAXX XXCPALYWLS DATA SEQUENCE GLTCTEQNFI SKSGYHQSAS EHGLVVIAPD TSPRGCNIKG EDESWDFGTG DATA SEQUENCE AGFYVDATED PWKTNYRMYS YVTEELPQLI NANFPVDPQR MSIFGHSMGG DATA SEQUENCE HGALICALKN PGKYKSVSAF APICNPVLCP WGKKAFSGYL GTDQSKWKAY DATA SEQUENCE DATHLVKSYP GSQLDILIDQ GKDDQFLLDG QLLPDNFIAA CTEKKIPVVF DATA SEQUENCE RLQEDYDHSY YFIATFITDH IRHHAKYLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 177.015 176.870 0.242 0.000 1.165 3 L CA 0.000 54.962 54.840 0.204 0.000 0.813 3 L CB 0.000 42.111 42.059 0.087 0.000 0.961 4 K N 2.581 123.159 120.400 0.297 0.000 2.413 4 K HA 0.376 4.695 4.320 -0.001 0.000 0.257 4 K C -0.896 175.821 176.600 0.194 0.000 0.946 4 K CA -0.545 55.868 56.287 0.209 0.000 0.823 4 K CB 2.052 34.626 32.500 0.123 0.000 1.109 4 K HN 0.653 nan 8.250 nan 0.000 0.427 5 Q N 5.245 125.088 119.800 0.072 0.000 2.297 5 Q HA 0.069 4.409 4.340 -0.001 0.000 0.267 5 Q C 0.495 176.353 176.000 -0.237 0.000 1.006 5 Q CA -0.227 55.376 55.803 -0.334 0.000 0.896 5 Q CB 0.703 29.256 28.738 -0.308 0.000 1.186 5 Q HN 0.659 nan 8.270 nan 0.000 0.392 6 I N 1.460 121.844 120.570 -0.309 0.000 2.810 6 I HA 0.034 4.203 4.170 -0.001 0.000 0.262 6 I C 0.738 176.754 176.117 -0.168 0.000 1.131 6 I CA 0.794 61.988 61.300 -0.176 0.000 1.453 6 I CB -0.560 37.359 38.000 -0.136 0.000 1.161 6 I HN 0.646 nan 8.210 nan 0.000 0.444 7 S N -0.885 114.680 115.700 -0.226 0.000 2.570 7 S HA 0.621 5.091 4.470 -0.001 0.000 0.270 7 S C -0.613 173.880 174.600 -0.177 0.000 1.149 7 S CA -0.627 57.478 58.200 -0.158 0.000 0.837 7 S CB 2.826 65.964 63.200 -0.104 0.000 1.124 7 S HN 0.043 nan 8.310 nan 0.000 0.465 8 S N 1.135 116.769 115.700 -0.109 0.000 2.668 8 S HA 0.599 5.069 4.470 -0.001 0.000 0.277 8 S C -2.006 172.568 174.600 -0.043 0.000 1.170 8 S CA -0.646 57.511 58.200 -0.072 0.000 0.994 8 S CB 0.386 63.547 63.200 -0.066 0.000 1.051 8 S HN 0.713 nan 8.310 nan 0.000 0.484 9 N N 3.385 122.072 118.700 -0.021 0.000 2.371 9 N HA 0.236 4.976 4.740 -0.001 0.000 0.291 9 N C -1.289 174.212 175.510 -0.015 0.000 1.053 9 N CA -0.705 52.326 53.050 -0.032 0.000 0.870 9 N CB 2.096 40.553 38.487 -0.051 0.000 1.503 9 N HN 0.580 nan 8.380 nan 0.000 0.485 10 K N 1.036 121.418 120.400 -0.030 0.000 2.350 10 K HA 0.261 4.581 4.320 -0.001 0.000 0.279 10 K C -0.965 175.602 176.600 -0.054 0.000 1.027 10 K CA 0.006 56.282 56.287 -0.019 0.000 0.969 10 K CB 0.523 33.002 32.500 -0.035 0.000 0.954 10 K HN 0.546 nan 8.250 nan 0.000 0.474 11 C N 5.685 124.993 119.300 0.013 0.000 2.716 11 C HA 0.386 4.845 4.460 -0.001 0.000 0.366 11 C C -0.839 174.251 174.990 0.166 0.000 1.073 11 C CA -0.678 58.301 59.018 -0.065 0.000 1.260 11 C CB -0.819 26.757 27.740 -0.273 0.000 1.755 11 C HN 1.052 nan 8.230 nan 0.000 0.475 12 F N 4.896 124.823 119.950 -0.039 0.000 2.943 12 F HA -0.127 4.399 4.527 -0.001 0.000 0.258 12 F C 1.569 177.414 175.800 0.074 0.000 0.995 12 F CA 2.228 60.237 58.000 0.014 0.000 0.896 12 F CB -1.128 37.875 39.000 0.006 0.000 0.821 12 F HN 1.446 nan 8.300 nan 0.000 0.828 13 G N -1.350 107.521 108.800 0.118 0.000 2.458 13 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.237 13 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.237 13 G C 0.894 175.834 174.900 0.066 0.000 1.113 13 G CA 0.129 45.278 45.100 0.081 0.000 0.655 13 G HN 1.340 nan 8.290 nan 0.000 0.513 14 G N -0.476 108.397 108.800 0.121 0.000 2.543 14 G HA2 0.625 4.584 3.960 -0.001 0.000 0.290 14 G HA3 0.625 4.584 3.960 -0.001 0.000 0.290 14 G C -0.302 174.582 174.900 -0.027 0.000 1.310 14 G CA -0.659 44.388 45.100 -0.087 0.000 1.025 14 G HN 0.780 nan 8.290 nan 0.000 0.502 15 L N 0.144 121.267 121.223 -0.167 0.000 2.325 15 L HA 0.317 4.657 4.340 -0.001 0.000 0.281 15 L C -0.266 176.671 176.870 0.111 0.000 1.004 15 L CA -0.772 54.067 54.840 -0.000 0.000 0.823 15 L CB 1.976 44.034 42.059 -0.001 0.000 1.236 15 L HN 0.426 nan 8.230 nan 0.000 0.415 16 Q N 4.404 124.361 119.800 0.262 0.000 2.337 16 Q HA 0.290 4.630 4.340 -0.001 0.000 0.255 16 Q C -1.149 174.937 176.000 0.143 0.000 0.997 16 Q CA 0.229 56.230 55.803 0.331 0.000 0.925 16 Q CB 0.737 29.645 28.738 0.284 0.000 1.212 16 Q HN 0.396 nan 8.270 nan 0.000 0.436 17 K N 1.983 122.462 120.400 0.131 0.000 2.221 17 K HA 0.712 5.032 4.320 -0.001 0.000 0.243 17 K C -1.137 175.436 176.600 -0.045 0.000 0.968 17 K CA -1.119 55.156 56.287 -0.020 0.000 0.846 17 K CB 2.029 34.518 32.500 -0.017 0.000 1.141 17 K HN 0.332 nan 8.250 nan 0.000 0.434 18 V N 2.513 122.283 119.914 -0.240 0.000 2.656 18 V HA 0.494 4.613 4.120 -0.001 0.000 0.307 18 V C -1.148 174.649 176.094 -0.495 0.000 1.051 18 V CA -0.803 61.365 62.300 -0.220 0.000 0.893 18 V CB 1.090 32.844 31.823 -0.114 0.000 0.999 18 V HN 0.568 nan 8.190 nan 0.000 0.426 19 F N 1.676 121.376 119.950 -0.417 0.000 2.561 19 F HA 0.613 5.139 4.527 -0.001 0.000 0.321 19 F C 0.198 175.780 175.800 -0.364 0.000 1.065 19 F CA -0.619 57.122 58.000 -0.431 0.000 0.934 19 F CB 2.009 40.643 39.000 -0.611 0.000 1.215 19 F HN 0.449 nan 8.300 nan 0.000 0.471 20 E N 0.847 121.109 120.200 0.103 0.000 2.212 20 E HA 0.479 4.829 4.350 -0.001 0.000 0.268 20 E C -1.585 175.224 176.600 0.349 0.000 0.902 20 E CA -0.587 55.922 56.400 0.182 0.000 0.779 20 E CB 1.739 31.502 29.700 0.105 0.000 1.172 20 E HN 0.811 nan 8.360 nan 0.000 0.409 21 H N 0.101 119.318 119.070 0.245 0.000 3.008 21 H HA 0.408 4.963 4.556 -0.001 0.000 0.354 21 H C -1.423 174.014 175.328 0.181 0.000 1.252 21 H CA -1.089 55.105 56.048 0.245 0.000 1.117 21 H CB 1.275 31.252 29.762 0.358 0.000 1.857 21 H HN 0.176 nan 8.280 nan 0.000 0.547 22 D N 1.323 121.707 120.400 -0.025 0.000 2.347 22 D HA 0.138 4.778 4.640 -0.001 0.000 0.235 22 D C -0.351 175.841 176.300 -0.180 0.000 1.149 22 D CA -0.072 53.857 54.000 -0.119 0.000 0.850 22 D CB 1.505 42.307 40.800 0.002 0.000 1.061 22 D HN 0.488 nan 8.370 nan 0.000 0.487 23 S N 1.806 117.314 115.700 -0.320 0.000 2.528 23 S HA 0.137 4.607 4.470 -0.001 0.000 0.277 23 S C 1.391 176.000 174.600 0.016 0.000 1.297 23 S CA -0.762 57.377 58.200 -0.103 0.000 1.052 23 S CB 0.819 63.930 63.200 -0.150 0.000 0.917 23 S HN 0.198 nan 8.310 nan 0.000 0.492 24 V N 5.342 125.319 119.914 0.106 0.000 2.407 24 V HA -0.021 4.098 4.120 -0.001 0.000 0.245 24 V C 2.442 178.576 176.094 0.068 0.000 1.041 24 V CA 1.319 63.665 62.300 0.077 0.000 1.040 24 V CB -0.605 31.270 31.823 0.087 0.000 0.671 24 V HN 0.781 nan 8.190 nan 0.000 0.455 25 E N 0.383 120.648 120.200 0.108 0.000 2.106 25 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 25 E C 1.993 178.611 176.600 0.031 0.000 0.984 25 E CA 1.135 57.591 56.400 0.095 0.000 0.806 25 E CB -0.048 29.749 29.700 0.162 0.000 0.750 25 E HN 0.527 nan 8.360 nan 0.000 0.458 26 L N 0.360 121.565 121.223 -0.031 0.000 2.616 26 L HA 0.142 4.481 4.340 -0.001 0.000 0.229 26 L C 0.092 176.896 176.870 -0.110 0.000 1.110 26 L CA -0.173 54.586 54.840 -0.135 0.000 0.884 26 L CB -0.151 41.723 42.059 -0.309 0.000 1.115 26 L HN -0.034 nan 8.230 nan 0.000 0.481 27 N N 1.271 119.934 118.700 -0.062 0.000 2.725 27 N HA -0.181 4.559 4.740 -0.001 0.000 0.251 27 N C -0.373 175.096 175.510 -0.068 0.000 1.031 27 N CA 1.174 54.198 53.050 -0.045 0.000 0.720 27 N CB -1.389 37.087 38.487 -0.018 0.000 0.930 27 N HN 0.611 nan 8.380 nan 0.000 0.543 28 C N -2.663 116.573 119.300 -0.105 0.000 3.306 28 C HA 0.473 4.933 4.460 -0.001 0.000 0.335 28 C C -0.385 174.521 174.990 -0.140 0.000 1.382 28 C CA -1.376 57.576 59.018 -0.109 0.000 1.254 28 C CB 1.889 29.553 27.740 -0.126 0.000 1.555 28 C HN 0.109 nan 8.230 nan 0.000 0.463 29 K N 1.743 122.082 120.400 -0.102 0.000 2.379 29 K HA 0.445 4.765 4.320 -0.001 0.000 0.284 29 K C -0.397 176.146 176.600 -0.096 0.000 1.044 29 K CA 0.316 56.547 56.287 -0.093 0.000 0.974 29 K CB 0.713 33.193 32.500 -0.034 0.000 0.962 29 K HN 0.646 nan 8.250 nan 0.000 0.474 30 M N 2.425 121.966 119.600 -0.097 0.000 2.535 30 M HA 0.357 4.837 4.480 -0.001 0.000 0.314 30 M C -0.287 176.162 176.300 0.249 0.000 1.153 30 M CA -0.719 54.604 55.300 0.038 0.000 0.924 30 M CB 2.007 34.621 32.600 0.023 0.000 1.710 30 M HN 0.284 nan 8.290 nan 0.000 0.451 31 K N 2.243 122.784 120.400 0.234 0.000 2.164 31 K HA 0.786 5.106 4.320 -0.001 0.000 0.258 31 K C -1.166 175.659 176.600 0.376 0.000 0.951 31 K CA -0.430 55.991 56.287 0.223 0.000 0.844 31 K CB 1.927 34.488 32.500 0.101 0.000 1.099 31 K HN 0.557 nan 8.250 nan 0.000 0.435 32 F N -0.988 119.130 119.950 0.280 0.000 2.613 32 F HA 0.741 5.267 4.527 -0.001 0.000 0.310 32 F C -1.116 174.823 175.800 0.231 0.000 1.085 32 F CA -1.409 56.742 58.000 0.252 0.000 0.945 32 F CB 1.111 40.267 39.000 0.261 0.000 1.298 32 F HN 0.446 nan 8.300 nan 0.000 0.455 33 A N 1.813 124.840 122.820 0.345 0.000 2.306 33 A HA 0.821 5.140 4.320 -0.001 0.000 0.314 33 A C -1.259 176.513 177.584 0.313 0.000 1.164 33 A CA -0.782 51.404 52.037 0.250 0.000 0.822 33 A CB 1.255 20.393 19.000 0.230 0.000 1.130 33 A HN 0.866 nan 8.150 nan 0.000 0.496 34 V N 2.236 122.300 119.914 0.250 0.000 2.577 34 V HA 0.280 4.400 4.120 -0.001 0.000 0.303 34 V C -1.340 174.882 176.094 0.213 0.000 1.042 34 V CA -0.439 61.943 62.300 0.137 0.000 0.872 34 V CB 1.500 33.231 31.823 -0.153 0.000 0.998 34 V HN 0.820 nan 8.190 nan 0.000 0.423 35 Y N 5.625 125.998 120.300 0.121 0.000 2.335 35 Y HA 0.672 5.222 4.550 -0.001 0.000 0.339 35 Y C -0.522 175.437 175.900 0.099 0.000 0.987 35 Y CA -0.892 57.309 58.100 0.169 0.000 1.140 35 Y CB 1.286 39.925 38.460 0.299 0.000 1.173 35 Y HN 0.556 nan 8.280 nan 0.000 0.486 36 L N 9.990 130.955 121.223 -0.431 0.000 2.264 36 L HA 0.425 4.764 4.340 -0.001 0.000 0.287 36 L C -2.153 174.321 176.870 -0.659 0.000 1.039 36 L CA -2.049 52.573 54.840 -0.364 0.000 0.829 36 L CB 0.931 42.918 42.059 -0.120 0.000 1.211 36 L HN 0.520 nan 8.230 nan 0.000 0.427 37 P HA 0.173 nan 4.420 nan 0.000 0.273 37 P C -2.259 174.962 177.300 -0.132 0.000 1.250 37 P CA -1.492 61.428 63.100 -0.300 0.000 0.793 37 P CB 0.352 32.060 31.700 0.013 0.000 1.011 38 P HA -0.183 nan 4.420 nan 0.000 0.217 38 P C 1.664 178.962 177.300 -0.005 0.000 1.151 38 P CA 2.052 65.146 63.100 -0.010 0.000 0.849 38 P CB -0.136 31.579 31.700 0.025 0.000 0.787 39 K N -0.576 119.828 120.400 0.006 0.000 2.152 39 K HA -0.075 4.245 4.320 -0.001 0.000 0.206 39 K C 1.069 177.676 176.600 0.011 0.000 1.048 39 K CA 0.776 57.072 56.287 0.014 0.000 0.933 39 K CB -0.415 32.102 32.500 0.029 0.000 0.721 39 K HN 0.069 nan 8.250 nan 0.000 0.447 46 P HA 0.409 nan 4.420 nan 0.000 0.270 46 P C -0.966 176.369 177.300 0.058 0.000 1.223 46 P CA 0.206 63.343 63.100 0.063 0.000 0.785 46 P CB 0.495 32.237 31.700 0.070 0.000 0.923 47 A N 2.141 125.000 122.820 0.065 0.000 2.337 47 A HA 0.675 4.995 4.320 -0.001 0.000 0.329 47 A C -1.350 176.260 177.584 0.044 0.000 1.146 47 A CA -0.506 51.542 52.037 0.018 0.000 0.800 47 A CB 0.493 19.503 19.000 0.015 0.000 1.220 47 A HN 0.512 nan 8.150 nan 0.000 0.472 48 L N 2.099 123.292 121.223 -0.050 0.000 2.376 48 L HA 0.609 4.949 4.340 -0.001 0.000 0.275 48 L C -1.719 175.125 176.870 -0.043 0.000 0.987 48 L CA -0.372 54.450 54.840 -0.030 0.000 0.828 48 L CB 0.993 42.983 42.059 -0.115 0.000 1.249 48 L HN 0.620 nan 8.230 nan 0.000 0.409 49 Y N 4.556 124.888 120.300 0.053 0.000 2.326 49 Y HA 0.313 4.862 4.550 -0.001 0.000 0.337 49 Y C -0.484 175.490 175.900 0.124 0.000 1.023 49 Y CA -0.115 58.018 58.100 0.056 0.000 1.143 49 Y CB 1.318 39.767 38.460 -0.019 0.000 1.183 49 Y HN 0.604 nan 8.280 nan 0.000 0.485 50 W N 7.324 128.563 121.300 -0.102 0.000 2.376 50 W HA 0.547 5.207 4.660 -0.000 0.000 0.312 50 W C -2.065 174.212 176.519 -0.403 0.000 1.060 50 W CA -1.080 55.965 57.345 -0.500 0.000 1.221 50 W CB 0.904 29.591 29.460 -1.288 0.000 1.281 50 W HN 0.467 nan 8.180 nan 0.000 0.456 51 L N 6.265 126.857 121.223 -1.052 0.000 2.282 51 L HA 0.275 4.615 4.340 -0.001 0.000 0.288 51 L C 0.632 176.913 176.870 -0.981 0.000 1.033 51 L CA -0.414 53.931 54.840 -0.826 0.000 0.807 51 L CB 1.535 43.042 42.059 -0.920 0.000 1.209 51 L HN 0.276 nan 8.230 nan 0.000 0.423 52 S N 0.992 116.514 115.700 -0.295 0.000 2.672 52 S HA 0.618 5.087 4.470 -0.001 0.000 0.276 52 S C 0.436 175.070 174.600 0.058 0.000 1.207 52 S CA -0.463 57.752 58.200 0.025 0.000 1.002 52 S CB 1.798 65.188 63.200 0.316 0.000 0.998 52 S HN 0.755 nan 8.310 nan 0.000 0.542 53 G N -0.058 108.811 108.800 0.116 0.000 2.532 53 G HA2 0.549 4.508 3.960 -0.001 0.000 0.291 53 G HA3 0.549 4.508 3.960 -0.001 0.000 0.291 53 G C -0.491 174.376 174.900 -0.055 0.000 1.349 53 G CA -0.994 44.085 45.100 -0.035 0.000 1.038 53 G HN 0.623 nan 8.290 nan 0.000 0.518 54 L N -0.047 121.057 121.223 -0.199 0.000 2.559 54 L HA 0.065 4.405 4.340 -0.001 0.000 0.282 54 L C 1.794 178.661 176.870 -0.005 0.000 1.232 54 L CA 1.359 56.089 54.840 -0.184 0.000 0.885 54 L CB 0.599 42.476 42.059 -0.303 0.000 1.131 54 L HN 0.873 nan 8.230 nan 0.000 0.498 55 T N -0.004 114.564 114.554 0.023 0.000 7.776 55 T HA -0.218 4.132 4.350 -0.001 0.000 0.302 55 T C 0.492 175.229 174.700 0.062 0.000 2.093 55 T CA 0.961 63.101 62.100 0.066 0.000 3.360 55 T CB -0.910 68.005 68.868 0.079 0.000 1.793 55 T HN 0.707 nan 8.240 nan 0.000 1.076 56 C N 2.942 122.288 119.300 0.078 0.000 2.657 56 C HA 0.626 5.086 4.460 -0.001 0.000 0.404 56 C C 1.680 176.716 174.990 0.076 0.000 1.291 56 C CA 0.151 59.229 59.018 0.101 0.000 2.218 56 C CB 0.779 28.627 27.740 0.180 0.000 2.687 56 C HN 0.792 nan 8.230 nan 0.000 0.634 57 T N -0.457 114.140 114.554 0.072 0.000 2.855 57 T HA 0.296 4.645 4.350 -0.001 0.000 0.275 57 T C 0.934 175.701 174.700 0.112 0.000 1.022 57 T CA -0.161 61.984 62.100 0.075 0.000 0.977 57 T CB 0.618 69.516 68.868 0.050 0.000 1.559 57 T HN 0.720 nan 8.240 nan 0.000 0.600 58 E N 0.058 120.330 120.200 0.120 0.000 2.511 58 E HA -0.073 4.277 4.350 -0.001 0.000 0.196 58 E C 1.216 177.887 176.600 0.119 0.000 1.066 58 E CA 0.587 57.081 56.400 0.158 0.000 0.871 58 E CB -0.136 29.671 29.700 0.179 0.000 0.863 58 E HN 0.565 nan 8.360 nan 0.000 0.520 59 Q N 0.398 120.236 119.800 0.062 0.000 2.349 59 Q HA 0.092 4.432 4.340 -0.001 0.000 0.209 59 Q C 1.300 177.262 176.000 -0.064 0.000 0.920 59 Q CA 0.627 56.435 55.803 0.008 0.000 0.901 59 Q CB -0.028 28.703 28.738 -0.012 0.000 1.021 59 Q HN 0.321 nan 8.270 nan 0.000 0.519 60 N N 1.069 119.715 118.700 -0.090 0.000 2.043 60 N HA -0.155 4.584 4.740 -0.001 0.000 0.193 60 N C 1.404 176.594 175.510 -0.534 0.000 1.037 60 N CA 1.280 54.143 53.050 -0.311 0.000 0.851 60 N CB -0.515 37.804 38.487 -0.280 0.000 1.027 60 N HN 0.160 nan 8.380 nan 0.000 0.422 61 F N 1.861 121.534 119.950 -0.461 0.000 2.113 61 F HA -0.015 4.511 4.527 -0.001 0.000 0.297 61 F C 1.913 177.479 175.800 -0.390 0.000 1.103 61 F CA 0.953 58.636 58.000 -0.528 0.000 1.248 61 F CB -0.342 38.292 39.000 -0.610 0.000 0.999 61 F HN 0.083 nan 8.300 nan 0.000 0.475 62 I N -0.836 119.596 120.570 -0.230 0.000 2.394 62 I HA -0.134 4.036 4.170 -0.001 0.000 0.251 62 I C 2.172 178.251 176.117 -0.063 0.000 1.136 62 I CA 1.632 62.877 61.300 -0.092 0.000 1.425 62 I CB -0.989 37.107 38.000 0.161 0.000 1.079 62 I HN 0.265 nan 8.210 nan 0.000 0.425 63 S N 0.570 116.174 115.700 -0.159 0.000 2.470 63 S HA 0.129 4.599 4.470 -0.001 0.000 0.222 63 S C 1.789 176.259 174.600 -0.217 0.000 1.024 63 S CA -0.036 58.076 58.200 -0.146 0.000 0.931 63 S CB -0.123 62.995 63.200 -0.136 0.000 0.791 63 S HN 0.541 nan 8.310 nan 0.000 0.513 64 K N 1.081 121.266 120.400 -0.357 0.000 2.425 64 K HA 0.212 4.532 4.320 -0.001 0.000 0.201 64 K C 1.925 178.335 176.600 -0.317 0.000 1.128 64 K CA 0.729 56.794 56.287 -0.370 0.000 1.000 64 K CB 0.415 32.610 32.500 -0.508 0.000 0.961 64 K HN 0.496 nan 8.250 nan 0.000 0.555 65 S N 0.242 115.690 115.700 -0.421 0.000 2.446 65 S HA 0.036 4.505 4.470 -0.001 0.000 0.225 65 S C 1.537 175.940 174.600 -0.328 0.000 1.016 65 S CA 0.617 58.561 58.200 -0.426 0.000 0.943 65 S CB -0.126 62.519 63.200 -0.926 0.000 0.786 65 S HN 0.342 nan 8.310 nan 0.000 0.508 66 G N 1.604 110.247 108.800 -0.263 0.000 2.249 66 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.273 66 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.273 66 G C 0.216 174.971 174.900 -0.242 0.000 1.036 66 G CA 0.595 45.596 45.100 -0.165 0.000 0.824 66 G HN 1.013 nan 8.290 nan 0.000 0.504 67 Y N -1.938 118.038 120.300 -0.541 0.000 2.516 67 Y HA 0.150 4.700 4.550 -0.001 0.000 0.291 67 Y C 2.249 177.873 175.900 -0.461 0.000 1.131 67 Y CA 1.341 59.153 58.100 -0.481 0.000 1.281 67 Y CB -0.306 37.819 38.460 -0.557 0.000 1.013 67 Y HN 0.380 nan 8.280 nan 0.000 0.554 68 H N 0.582 118.975 119.070 -1.128 0.000 2.352 68 H HA -0.178 4.378 4.556 -0.001 0.000 0.299 68 H C 2.233 177.069 175.328 -0.820 0.000 1.097 68 H CA 2.082 57.406 56.048 -1.207 0.000 1.311 68 H CB -0.335 28.886 29.762 -0.902 0.000 1.377 68 H HN 0.504 nan 8.280 nan 0.000 0.504 69 Q N 0.737 119.945 119.800 -0.986 0.000 2.061 69 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 69 Q C 2.381 178.125 176.000 -0.427 0.000 0.984 69 Q CA 2.425 57.523 55.803 -1.175 0.000 0.846 69 Q CB -0.029 27.923 28.738 -1.309 0.000 0.902 69 Q HN 0.586 nan 8.270 nan 0.000 0.421 70 S N -0.253 115.301 115.700 -0.244 0.000 2.387 70 S HA -0.027 4.442 4.470 -0.001 0.000 0.226 70 S C 2.108 176.792 174.600 0.140 0.000 1.026 70 S CA 0.785 59.000 58.200 0.025 0.000 0.972 70 S CB -0.457 62.803 63.200 0.099 0.000 0.814 70 S HN 0.495 nan 8.310 nan 0.000 0.477 71 A N 1.672 124.534 122.820 0.070 0.000 1.902 71 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 71 A C 2.444 180.178 177.584 0.251 0.000 1.181 71 A CA 1.900 54.054 52.037 0.195 0.000 0.623 71 A CB -1.369 17.761 19.000 0.217 0.000 0.818 71 A HN 0.580 nan 8.150 nan 0.000 0.443 72 S N -0.408 115.412 115.700 0.199 0.000 2.348 72 S HA -0.205 4.265 4.470 -0.001 0.000 0.221 72 S C 1.890 176.553 174.600 0.105 0.000 1.033 72 S CA 1.725 60.070 58.200 0.241 0.000 1.010 72 S CB -0.392 62.954 63.200 0.243 0.000 0.891 72 S HN 0.659 nan 8.310 nan 0.000 0.442 73 E N -0.578 119.627 120.200 0.009 0.000 2.204 73 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 73 E C 1.473 177.943 176.600 -0.216 0.000 0.990 73 E CA 1.008 57.337 56.400 -0.118 0.000 0.821 73 E CB -0.112 29.464 29.700 -0.206 0.000 0.750 73 E HN 0.647 nan 8.360 nan 0.000 0.477 74 H N -0.875 118.225 119.070 0.050 0.000 2.551 74 H HA 0.159 4.715 4.556 -0.001 0.000 0.271 74 H C 0.880 176.245 175.328 0.063 0.000 0.984 74 H CA 0.661 56.739 56.048 0.050 0.000 1.164 74 H CB 0.892 30.684 29.762 0.051 0.000 1.437 74 H HN 0.234 nan 8.280 nan 0.000 0.550 75 G N 1.771 110.661 108.800 0.151 0.000 2.314 75 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.292 75 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.292 75 G C -0.106 174.872 174.900 0.131 0.000 1.059 75 G CA 0.048 45.219 45.100 0.119 0.000 0.982 75 G HN 0.277 nan 8.290 nan 0.000 0.505 76 L N -0.188 121.141 121.223 0.178 0.000 2.296 76 L HA 0.515 4.854 4.340 -0.001 0.000 0.286 76 L C 0.773 177.753 176.870 0.184 0.000 1.023 76 L CA -1.316 53.620 54.840 0.160 0.000 0.812 76 L CB 1.901 44.057 42.059 0.163 0.000 1.223 76 L HN -0.050 nan 8.230 nan 0.000 0.421 77 V N 4.306 124.283 119.914 0.104 0.000 2.508 77 V HA 0.142 4.262 4.120 -0.001 0.000 0.281 77 V C 0.233 176.372 176.094 0.074 0.000 1.041 77 V CA -0.206 62.139 62.300 0.073 0.000 1.016 77 V CB 1.510 33.325 31.823 -0.014 0.000 0.984 77 V HN 0.425 nan 8.190 nan 0.000 0.478 78 V N 6.966 126.985 119.914 0.175 0.000 2.448 78 V HA 0.520 4.639 4.120 -0.001 0.000 0.295 78 V C -0.370 175.742 176.094 0.029 0.000 1.025 78 V CA -0.524 61.855 62.300 0.131 0.000 0.859 78 V CB 1.685 33.697 31.823 0.315 0.000 0.988 78 V HN 0.665 nan 8.190 nan 0.000 0.431 79 I N 3.875 124.345 120.570 -0.167 0.000 2.406 79 I HA 0.732 4.902 4.170 -0.001 0.000 0.290 79 I C 0.293 176.407 176.117 -0.005 0.000 0.999 79 I CA -0.294 60.908 61.300 -0.163 0.000 1.124 79 I CB 1.946 39.621 38.000 -0.542 0.000 1.289 79 I HN 0.668 nan 8.210 nan 0.000 0.441 80 A N 8.403 131.310 122.820 0.145 0.000 2.431 80 A HA 0.778 5.098 4.320 -0.001 0.000 0.318 80 A C -2.641 175.113 177.584 0.284 0.000 1.330 80 A CA -1.414 50.742 52.037 0.197 0.000 0.804 80 A CB 0.151 19.282 19.000 0.218 0.000 1.135 80 A HN 0.383 nan 8.150 nan 0.000 0.483 81 P HA 0.213 nan 4.420 nan 0.000 0.276 81 P C -0.425 177.065 177.300 0.316 0.000 1.261 81 P CA -0.228 63.095 63.100 0.372 0.000 0.800 81 P CB 0.856 32.792 31.700 0.392 0.000 1.066 82 D N -0.731 119.851 120.400 0.303 0.000 2.372 82 D HA 0.051 4.691 4.640 -0.001 0.000 0.243 82 D C 1.046 177.427 176.300 0.135 0.000 1.297 82 D CA 0.488 54.595 54.000 0.178 0.000 0.958 82 D CB 0.476 41.341 40.800 0.109 0.000 1.114 82 D HN 0.353 nan 8.370 nan 0.000 0.496 83 T N -3.110 111.460 114.554 0.026 0.000 3.044 83 T HA 0.275 4.625 4.350 -0.001 0.000 0.260 83 T C 0.440 174.995 174.700 -0.241 0.000 1.019 83 T CA 0.119 62.166 62.100 -0.088 0.000 0.921 83 T CB -0.139 68.686 68.868 -0.073 0.000 1.053 83 T HN 0.351 nan 8.240 nan 0.000 0.533 84 S N 0.180 115.757 115.700 -0.205 0.000 2.615 84 S HA 0.620 5.090 4.470 -0.001 0.000 0.268 84 S C -3.454 170.928 174.600 -0.364 0.000 1.146 84 S CA -1.377 56.637 58.200 -0.311 0.000 0.818 84 S CB 1.156 64.236 63.200 -0.200 0.000 1.111 84 S HN 0.005 nan 8.310 nan 0.000 0.465 85 P HA 0.349 nan 4.420 nan 0.000 0.270 85 P C -1.029 176.110 177.300 -0.268 0.000 1.223 85 P CA -0.276 62.556 63.100 -0.446 0.000 0.785 85 P CB 0.233 31.591 31.700 -0.571 0.000 0.923 86 R N -0.015 120.381 120.500 -0.173 0.000 2.686 86 R HA 0.495 4.834 4.340 -0.001 0.000 0.283 86 R C 0.782 177.050 176.300 -0.053 0.000 0.978 86 R CA -0.244 55.806 56.100 -0.084 0.000 0.897 86 R CB 1.301 31.566 30.300 -0.058 0.000 1.192 86 R HN 0.838 nan 8.270 nan 0.000 0.457 87 G N 0.585 109.376 108.800 -0.015 0.000 2.160 87 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.251 87 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.251 87 G C 0.622 175.526 174.900 0.006 0.000 1.008 87 G CA 0.459 45.558 45.100 -0.001 0.000 0.724 87 G HN 0.636 nan 8.290 nan 0.000 0.514 88 C N -0.438 118.872 119.300 0.016 0.000 2.563 88 C HA 0.247 4.707 4.460 -0.001 0.000 0.268 88 C C 1.687 176.710 174.990 0.055 0.000 1.365 88 C CA 0.465 59.502 59.018 0.031 0.000 1.754 88 C CB -1.004 26.762 27.740 0.044 0.000 1.932 88 C HN 0.937 nan 8.230 nan 0.000 0.536 89 N N 0.668 119.408 118.700 0.067 0.000 2.714 89 N HA -0.196 4.544 4.740 -0.001 0.000 0.252 89 N C -0.599 174.959 175.510 0.079 0.000 1.014 89 N CA 0.320 53.412 53.050 0.070 0.000 0.735 89 N CB -1.390 37.123 38.487 0.044 0.000 0.924 89 N HN 0.581 nan 8.380 nan 0.000 0.540 90 I N 0.556 121.203 120.570 0.128 0.000 2.441 90 I HA 0.048 4.217 4.170 -0.001 0.000 0.287 90 I C 1.099 177.284 176.117 0.113 0.000 1.049 90 I CA -0.466 60.902 61.300 0.113 0.000 1.381 90 I CB 0.680 38.803 38.000 0.205 0.000 1.409 90 I HN 0.062 nan 8.210 nan 0.000 0.523 91 K N 4.626 125.043 120.400 0.029 0.000 2.491 91 K HA 0.110 4.429 4.320 -0.001 0.000 0.279 91 K C 1.031 177.701 176.600 0.117 0.000 1.026 91 K CA 1.007 57.319 56.287 0.042 0.000 1.070 91 K CB 0.191 32.681 32.500 -0.016 0.000 0.887 91 K HN 1.019 nan 8.250 nan 0.000 0.481 92 G N 2.556 111.479 108.800 0.205 0.000 2.194 92 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.236 92 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.236 92 G C 0.679 175.850 174.900 0.451 0.000 0.987 92 G CA 0.511 45.818 45.100 0.345 0.000 0.635 92 G HN 0.788 nan 8.290 nan 0.000 0.520 93 E N -0.208 120.234 120.200 0.404 0.000 2.400 93 E HA 0.122 4.472 4.350 -0.001 0.000 0.195 93 E C 1.112 177.802 176.600 0.149 0.000 1.012 93 E CA 0.752 57.313 56.400 0.267 0.000 0.875 93 E CB 0.046 29.983 29.700 0.395 0.000 0.859 93 E HN 0.308 nan 8.360 nan 0.000 0.498 94 D N 0.655 121.144 120.400 0.149 0.000 2.367 94 D HA 0.004 4.644 4.640 -0.001 0.000 0.207 94 D C 1.105 177.466 176.300 0.102 0.000 1.034 94 D CA 0.234 54.301 54.000 0.111 0.000 0.861 94 D CB 0.425 41.285 40.800 0.100 0.000 0.943 94 D HN 0.158 nan 8.370 nan 0.000 0.515 95 E N 0.675 120.938 120.200 0.106 0.000 2.028 95 E HA -0.025 4.325 4.350 -0.001 0.000 0.191 95 E C 0.729 177.380 176.600 0.085 0.000 0.988 95 E CA 0.676 57.130 56.400 0.089 0.000 0.799 95 E CB 0.143 29.891 29.700 0.080 0.000 0.755 95 E HN -0.077 nan 8.360 nan 0.000 0.447 96 S N -0.437 115.299 115.700 0.061 0.000 2.503 96 S HA 0.164 4.634 4.470 -0.001 0.000 0.301 96 S C 0.317 174.917 174.600 -0.000 0.000 1.087 96 S CA -0.861 57.341 58.200 0.004 0.000 1.042 96 S CB 0.337 63.470 63.200 -0.112 0.000 1.043 96 S HN 0.455 nan 8.310 nan 0.000 0.489 97 W N 3.814 125.125 121.300 0.017 0.000 2.525 97 W HA 0.000 4.660 4.660 -0.000 0.000 0.259 97 W C 0.088 176.564 176.519 -0.072 0.000 1.253 97 W CA 1.286 58.620 57.345 -0.017 0.000 1.262 97 W CB -0.760 28.696 29.460 -0.006 0.000 1.122 97 W HN 0.760 nan 8.180 nan 0.000 0.607 98 D N -1.197 118.781 120.400 -0.703 0.000 2.363 98 D HA 0.125 4.765 4.640 -0.001 0.000 0.214 98 D C -0.571 175.579 176.300 -0.249 0.000 1.093 98 D CA -0.248 53.315 54.000 -0.728 0.000 0.837 98 D CB -0.761 39.326 40.800 -1.188 0.000 0.948 98 D HN 0.039 nan 8.370 nan 0.000 0.507 99 F N -0.275 119.467 119.950 -0.347 0.000 2.650 99 F HA 0.503 5.029 4.527 -0.001 0.000 0.310 99 F C 0.740 176.369 175.800 -0.285 0.000 1.112 99 F CA 0.520 58.297 58.000 -0.371 0.000 0.986 99 F CB 1.459 40.145 39.000 -0.523 0.000 1.285 99 F HN 0.158 nan 8.300 nan 0.000 0.440 100 G N 2.389 110.526 108.800 -1.106 0.000 2.527 100 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.262 100 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.262 100 G C -0.176 174.687 174.900 -0.062 0.000 1.153 100 G CA -0.132 44.559 45.100 -0.682 0.000 0.954 100 G HN 1.538 nan 8.290 nan 0.000 0.552 101 T N -0.473 114.117 114.554 0.060 0.000 2.928 101 T HA 0.509 4.858 4.350 -0.001 0.000 0.305 101 T C 1.863 176.570 174.700 0.012 0.000 1.035 101 T CA 1.472 63.612 62.100 0.067 0.000 1.145 101 T CB 0.868 69.777 68.868 0.069 0.000 0.963 101 T HN 2.750 nan 8.240 nan 0.000 0.545 102 G N 1.778 110.566 108.800 -0.019 0.000 2.155 102 G HA2 0.025 3.984 3.960 -0.001 0.000 0.257 102 G HA3 0.025 3.984 3.960 -0.001 0.000 0.257 102 G C 0.355 175.197 174.900 -0.097 0.000 0.983 102 G CA -0.137 44.941 45.100 -0.037 0.000 0.676 102 G HN 1.948 nan 8.290 nan 0.000 0.528 103 A N -0.731 122.021 122.820 -0.113 0.000 3.165 103 A HA 0.725 5.044 4.320 -0.001 0.000 0.212 103 A C 1.517 179.080 177.584 -0.035 0.000 0.935 103 A CA 0.981 52.933 52.037 -0.142 0.000 1.100 103 A CB -0.110 18.838 19.000 -0.086 0.000 1.260 103 A HN 1.464 nan 8.150 nan 0.000 0.532 104 G N -1.103 107.580 108.800 -0.195 0.000 2.471 104 G HA2 0.119 4.079 3.960 -0.001 0.000 0.219 104 G HA3 0.119 4.079 3.960 -0.001 0.000 0.219 104 G C 0.730 175.498 174.900 -0.220 0.000 1.125 104 G CA 0.938 45.900 45.100 -0.231 0.000 0.775 104 G HN 0.788 nan 8.290 nan 0.000 0.548 105 F N -2.459 117.257 119.950 -0.391 0.000 3.021 105 F HA -0.295 4.231 4.527 -0.000 0.000 0.294 105 F C 0.579 176.427 175.800 0.080 0.000 0.761 105 F CA 0.748 58.663 58.000 -0.141 0.000 1.102 105 F CB -2.257 36.699 39.000 -0.073 0.000 1.380 105 F HN 0.300 nan 8.300 nan 0.000 0.387 106 Y N -2.939 117.435 120.300 0.124 0.000 3.305 106 Y HA -0.161 4.389 4.550 -0.001 0.000 0.212 106 Y C 0.616 176.622 175.900 0.175 0.000 1.248 106 Y CA 0.185 58.366 58.100 0.136 0.000 1.359 106 Y CB -2.058 36.451 38.460 0.082 0.000 1.407 106 Y HN 0.232 nan 8.280 nan 0.000 0.572 107 V N -3.603 116.325 119.914 0.024 0.000 2.994 107 V HA 0.777 4.896 4.120 -0.001 0.000 0.318 107 V C 0.132 176.171 176.094 -0.091 0.000 1.085 107 V CA -1.225 60.870 62.300 -0.341 0.000 0.998 107 V CB 2.441 33.837 31.823 -0.711 0.000 1.063 107 V HN -0.023 nan 8.190 nan 0.000 0.447 108 D N 2.695 123.099 120.400 0.007 0.000 2.396 108 D HA 0.623 5.262 4.640 -0.001 0.000 0.225 108 D C 0.439 176.769 176.300 0.050 0.000 1.121 108 D CA 0.347 54.417 54.000 0.116 0.000 0.853 108 D CB 1.243 42.200 40.800 0.262 0.000 1.043 108 D HN 1.083 nan 8.370 nan 0.000 0.500 109 A N 1.910 124.746 122.820 0.026 0.000 2.498 109 A HA 0.304 4.624 4.320 -0.001 0.000 0.239 109 A C 1.357 179.050 177.584 0.181 0.000 1.068 109 A CA 0.047 52.155 52.037 0.118 0.000 0.766 109 A CB 0.240 19.361 19.000 0.201 0.000 1.003 109 A HN 0.569 nan 8.150 nan 0.000 0.497 110 T N -1.121 113.554 114.554 0.203 0.000 3.001 110 T HA 0.193 4.543 4.350 -0.001 0.000 0.251 110 T C 0.197 175.003 174.700 0.177 0.000 1.040 110 T CA 0.046 62.250 62.100 0.173 0.000 0.985 110 T CB 0.107 69.068 68.868 0.156 0.000 1.011 110 T HN 0.572 nan 8.240 nan 0.000 0.509 111 E N 2.462 122.808 120.200 0.243 0.000 2.204 111 E HA 0.358 4.707 4.350 -0.001 0.000 0.276 111 E C -0.735 175.955 176.600 0.151 0.000 0.974 111 E CA -0.670 55.857 56.400 0.211 0.000 0.815 111 E CB 1.030 30.895 29.700 0.274 0.000 1.119 111 E HN 0.358 nan 8.360 nan 0.000 0.393 112 D N 3.356 123.766 120.400 0.016 0.000 2.443 112 D HA 0.038 4.678 4.640 -0.001 0.000 0.239 112 D C -1.449 174.613 176.300 -0.397 0.000 1.136 112 D CA -0.799 53.118 54.000 -0.138 0.000 0.879 112 D CB 0.933 41.672 40.800 -0.101 0.000 1.195 112 D HN 0.179 nan 8.370 nan 0.000 0.443 113 P HA 0.112 nan 4.420 nan 0.000 0.258 113 P C 0.363 177.395 177.300 -0.446 0.000 1.416 113 P CA 0.006 62.736 63.100 -0.617 0.000 0.927 113 P CB -0.225 31.052 31.700 -0.704 0.000 1.444 114 W N 0.388 121.755 121.300 0.111 0.000 3.077 114 W HA 0.284 4.944 4.660 -0.001 0.000 0.266 114 W C 1.944 178.566 176.519 0.171 0.000 1.300 114 W CA -0.329 57.106 57.345 0.150 0.000 1.586 114 W CB -0.283 29.258 29.460 0.134 0.000 1.103 114 W HN -0.120 nan 8.180 nan 0.000 0.652 115 K N 0.190 120.742 120.400 0.253 0.000 2.074 115 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 115 K C 2.120 178.812 176.600 0.153 0.000 1.048 115 K CA 2.023 58.420 56.287 0.183 0.000 0.926 115 K CB -0.559 32.010 32.500 0.114 0.000 0.713 115 K HN 0.077 nan 8.250 nan 0.000 0.444 116 T N -0.172 114.462 114.554 0.133 0.000 2.937 116 T HA -0.011 4.339 4.350 -0.001 0.000 0.260 116 T C 1.213 175.959 174.700 0.077 0.000 1.051 116 T CA 1.364 63.517 62.100 0.089 0.000 1.141 116 T CB 0.009 68.912 68.868 0.058 0.000 0.879 116 T HN 0.238 nan 8.240 nan 0.000 0.459 117 N N -1.185 117.583 118.700 0.114 0.000 2.407 117 N HA 0.174 4.914 4.740 -0.001 0.000 0.182 117 N C -0.388 175.040 175.510 -0.136 0.000 1.079 117 N CA 0.015 53.058 53.050 -0.012 0.000 0.882 117 N CB 0.292 38.761 38.487 -0.029 0.000 1.106 117 N HN 0.280 nan 8.380 nan 0.000 0.461 118 Y N 1.493 121.794 120.300 0.002 0.000 2.736 118 Y HA 0.300 4.850 4.550 -0.001 0.000 0.339 118 Y C 0.075 175.899 175.900 -0.127 0.000 1.301 118 Y CA -0.196 57.825 58.100 -0.132 0.000 1.676 118 Y CB -0.002 38.319 38.460 -0.232 0.000 1.725 118 Y HN -0.158 nan 8.280 nan 0.000 0.466 119 R N 1.184 121.666 120.500 -0.031 0.000 2.903 119 R HA 0.193 4.533 4.340 -0.001 0.000 0.363 119 R C 0.895 177.241 176.300 0.076 0.000 1.161 119 R CA -0.151 55.981 56.100 0.052 0.000 1.109 119 R CB 0.332 30.683 30.300 0.085 0.000 1.399 119 R HN 0.496 nan 8.270 nan 0.000 0.587 120 M N -0.225 119.385 119.600 0.016 0.000 2.279 120 M HA -0.166 4.314 4.480 -0.001 0.000 0.264 120 M C 1.649 178.109 176.300 0.265 0.000 1.062 120 M CA 1.558 56.914 55.300 0.094 0.000 1.099 120 M CB -0.546 31.997 32.600 -0.094 0.000 1.394 120 M HN 0.331 nan 8.290 nan 0.000 0.426 121 Y N 0.943 121.337 120.300 0.158 0.000 2.114 121 Y HA -0.192 4.358 4.550 -0.001 0.000 0.284 121 Y C 2.545 178.543 175.900 0.164 0.000 1.143 121 Y CA 2.081 60.306 58.100 0.208 0.000 1.135 121 Y CB -0.436 38.195 38.460 0.285 0.000 0.980 121 Y HN 0.150 nan 8.280 nan 0.000 0.499 122 S N -0.521 115.231 115.700 0.087 0.000 2.402 122 S HA -0.199 4.270 4.470 -0.001 0.000 0.229 122 S C 1.690 176.288 174.600 -0.003 0.000 1.021 122 S CA 1.161 59.349 58.200 -0.021 0.000 0.974 122 S CB -0.755 62.510 63.200 0.107 0.000 0.800 122 S HN 0.660 nan 8.310 nan 0.000 0.484 123 Y N 2.283 122.561 120.300 -0.036 0.000 2.114 123 Y HA -0.160 4.390 4.550 -0.001 0.000 0.284 123 Y C 2.230 178.093 175.900 -0.062 0.000 1.143 123 Y CA 1.261 59.349 58.100 -0.021 0.000 1.135 123 Y CB -0.663 37.806 38.460 0.014 0.000 0.980 123 Y HN 0.032 nan 8.280 nan 0.000 0.499 124 V N -0.174 119.701 119.914 -0.065 0.000 2.515 124 V HA -0.256 3.863 4.120 -0.001 0.000 0.250 124 V C 2.344 178.240 176.094 -0.330 0.000 1.058 124 V CA 2.408 64.589 62.300 -0.198 0.000 1.064 124 V CB -1.086 30.716 31.823 -0.035 0.000 0.675 124 V HN 0.713 nan 8.190 nan 0.000 0.461 125 T N -3.841 110.507 114.554 -0.344 0.000 3.040 125 T HA 0.074 4.424 4.350 -0.001 0.000 0.252 125 T C 1.464 175.986 174.700 -0.297 0.000 1.064 125 T CA 0.492 62.382 62.100 -0.351 0.000 1.110 125 T CB 0.291 68.864 68.868 -0.492 0.000 0.921 125 T HN 0.403 nan 8.240 nan 0.000 0.480 126 E N 1.080 121.128 120.200 -0.253 0.000 2.538 126 E HA 0.178 4.527 4.350 -0.001 0.000 0.188 126 E C 2.049 178.549 176.600 -0.167 0.000 1.014 126 E CA 0.314 56.609 56.400 -0.175 0.000 1.140 126 E CB -0.331 29.304 29.700 -0.107 0.000 1.262 126 E HN 0.541 nan 8.360 nan 0.000 0.488 127 E N 0.997 121.108 120.200 -0.149 0.000 2.047 127 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 127 E C 2.203 178.648 176.600 -0.258 0.000 0.987 127 E CA 0.733 57.060 56.400 -0.122 0.000 0.799 127 E CB 0.047 29.764 29.700 0.029 0.000 0.752 127 E HN -0.021 nan 8.360 nan 0.000 0.449 128 L N 1.123 122.051 121.223 -0.492 0.000 1.994 128 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 128 L C -1.065 175.626 176.870 -0.297 0.000 1.071 128 L CA 1.909 56.408 54.840 -0.569 0.000 0.745 128 L CB -1.046 40.552 42.059 -0.769 0.000 0.892 128 L HN 0.108 nan 8.230 nan 0.000 0.431 129 P HA -0.173 nan 4.420 nan 0.000 0.217 129 P C 1.498 178.749 177.300 -0.081 0.000 1.150 129 P CA 1.399 64.435 63.100 -0.107 0.000 0.832 129 P CB -0.048 31.512 31.700 -0.235 0.000 0.787 130 Q N -1.024 118.705 119.800 -0.118 0.000 2.084 130 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 130 Q C 2.092 178.047 176.000 -0.076 0.000 0.978 130 Q CA 1.124 56.877 55.803 -0.083 0.000 0.844 130 Q CB -0.812 27.881 28.738 -0.076 0.000 0.898 130 Q HN 0.172 nan 8.270 nan 0.000 0.426 131 L N 0.497 121.648 121.223 -0.120 0.000 2.056 131 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 131 L C 1.974 178.808 176.870 -0.061 0.000 1.078 131 L CA 1.368 56.130 54.840 -0.129 0.000 0.749 131 L CB -0.307 41.596 42.059 -0.261 0.000 0.901 131 L HN 0.200 nan 8.230 nan 0.000 0.433 132 I N 0.061 120.614 120.570 -0.027 0.000 2.179 132 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 132 I C 2.172 178.391 176.117 0.170 0.000 1.088 132 I CA 1.178 62.580 61.300 0.171 0.000 1.357 132 I CB -1.714 36.329 38.000 0.072 0.000 1.051 132 I HN 0.367 nan 8.210 nan 0.000 0.409 133 N N 1.433 120.174 118.700 0.067 0.000 2.149 133 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 133 N C 1.829 177.341 175.510 0.002 0.000 1.019 133 N CA 1.692 54.766 53.050 0.040 0.000 0.857 133 N CB -0.337 38.156 38.487 0.010 0.000 0.997 133 N HN 0.397 nan 8.380 nan 0.000 0.426 134 A N 0.222 123.022 122.820 -0.032 0.000 2.067 134 A HA 0.047 4.367 4.320 -0.001 0.000 0.217 134 A C 1.785 179.286 177.584 -0.139 0.000 1.156 134 A CA 0.887 52.882 52.037 -0.070 0.000 0.683 134 A CB -0.000 18.960 19.000 -0.067 0.000 0.808 134 A HN 0.242 nan 8.150 nan 0.000 0.455 135 N N -1.994 116.571 118.700 -0.225 0.000 2.257 135 N HA 0.231 4.971 4.740 -0.001 0.000 0.200 135 N C -0.979 174.051 175.510 -0.800 0.000 1.163 135 N CA 0.301 53.016 53.050 -0.557 0.000 0.891 135 N CB 0.700 38.696 38.487 -0.818 0.000 1.067 135 N HN 0.370 nan 8.380 nan 0.000 0.497 136 F N 0.962 120.874 119.950 -0.064 0.000 2.593 136 F HA 0.421 4.948 4.527 -0.001 0.000 0.320 136 F C -1.936 173.850 175.800 -0.024 0.000 1.060 136 F CA -2.280 55.694 58.000 -0.043 0.000 0.940 136 F CB 1.349 40.323 39.000 -0.043 0.000 1.268 136 F HN -0.213 nan 8.300 nan 0.000 0.475 137 P HA 0.126 nan 4.420 nan 0.000 0.235 137 P C -0.758 176.596 177.300 0.089 0.000 1.765 137 P CA 0.364 63.522 63.100 0.097 0.000 1.034 137 P CB 0.020 31.766 31.700 0.078 0.000 1.984 138 V N 1.853 121.822 119.914 0.091 0.000 2.513 138 V HA 0.207 4.326 4.120 -0.001 0.000 0.299 138 V C 0.372 176.498 176.094 0.054 0.000 1.035 138 V CA -0.635 61.708 62.300 0.073 0.000 0.889 138 V CB 2.150 34.023 31.823 0.085 0.000 0.988 138 V HN 0.193 nan 8.190 nan 0.000 0.440 139 D N 6.265 126.694 120.400 0.047 0.000 2.338 139 D HA 0.203 4.843 4.640 -0.001 0.000 0.255 139 D C -1.657 174.663 176.300 0.035 0.000 1.237 139 D CA -1.817 52.205 54.000 0.036 0.000 0.883 139 D CB 1.917 42.738 40.800 0.036 0.000 1.087 139 D HN 0.221 nan 8.370 nan 0.000 0.485 140 P HA -0.075 nan 4.420 nan 0.000 0.226 140 P C 0.880 178.173 177.300 -0.011 0.000 1.153 140 P CA 0.731 63.834 63.100 0.006 0.000 0.777 140 P CB 0.361 32.057 31.700 -0.007 0.000 0.794 141 Q N -1.020 118.779 119.800 -0.003 0.000 2.392 141 Q HA 0.111 4.451 4.340 -0.001 0.000 0.203 141 Q C 0.487 176.488 176.000 0.002 0.000 0.917 141 Q CA 0.528 56.325 55.803 -0.010 0.000 0.939 141 Q CB 0.421 29.157 28.738 -0.004 0.000 1.063 141 Q HN 0.354 nan 8.270 nan 0.000 0.516 142 R N 0.529 121.042 120.500 0.023 0.000 2.407 142 R HA 0.515 4.854 4.340 -0.001 0.000 0.298 142 R C -0.708 175.638 176.300 0.076 0.000 1.166 142 R CA -0.087 56.041 56.100 0.048 0.000 1.006 142 R CB 1.289 31.621 30.300 0.053 0.000 1.145 142 R HN 0.027 nan 8.270 nan 0.000 0.538 143 M N 1.473 121.127 119.600 0.090 0.000 2.378 143 M HA 0.482 4.962 4.480 -0.001 0.000 0.289 143 M C -1.527 174.934 176.300 0.269 0.000 1.136 143 M CA -0.283 55.123 55.300 0.176 0.000 0.917 143 M CB 2.504 35.174 32.600 0.116 0.000 1.669 143 M HN 0.406 nan 8.290 nan 0.000 0.461 144 S N 3.435 119.312 115.700 0.296 0.000 2.667 144 S HA 0.832 5.302 4.470 -0.001 0.000 0.292 144 S C -1.569 173.085 174.600 0.090 0.000 1.126 144 S CA -0.771 57.565 58.200 0.226 0.000 0.881 144 S CB 2.192 65.437 63.200 0.076 0.000 1.132 144 S HN 0.772 nan 8.310 nan 0.000 0.492 145 I N 2.091 122.565 120.570 -0.161 0.000 2.722 145 I HA 0.712 4.881 4.170 -0.001 0.000 0.295 145 I C -1.771 174.326 176.117 -0.034 0.000 1.161 145 I CA -0.874 60.313 61.300 -0.188 0.000 1.032 145 I CB 1.264 38.892 38.000 -0.620 0.000 1.244 145 I HN 0.851 nan 8.210 nan 0.000 0.421 146 F N 4.330 124.129 119.950 -0.252 0.000 2.745 146 F HA 0.978 5.505 4.527 -0.001 0.000 0.316 146 F C -0.462 175.043 175.800 -0.492 0.000 1.155 146 F CA -0.582 57.325 58.000 -0.156 0.000 0.937 146 F CB 1.695 40.828 39.000 0.222 0.000 1.361 146 F HN 0.673 nan 8.300 nan 0.000 0.472 147 G N -0.045 108.305 108.800 -0.751 0.000 2.342 147 G HA2 0.337 4.297 3.960 -0.001 0.000 0.297 147 G HA3 0.337 4.297 3.960 -0.001 0.000 0.297 147 G C -2.712 171.654 174.900 -0.890 0.000 1.313 147 G CA -0.887 43.263 45.100 -1.584 0.000 0.830 147 G HN 1.174 nan 8.290 nan 0.000 0.506 148 H N 0.175 118.711 119.070 -0.890 0.000 2.609 148 H HA 0.614 5.169 4.556 -0.001 0.000 0.344 148 H C 0.657 175.897 175.328 -0.146 0.000 1.040 148 H CA 0.560 56.433 56.048 -0.293 0.000 1.216 148 H CB 1.748 31.411 29.762 -0.165 0.000 1.529 148 H HN 1.103 nan 8.280 nan 0.000 0.519 149 S N 3.291 118.757 115.700 -0.390 0.000 4.116 149 S HA -0.375 4.095 4.470 -0.001 0.000 0.623 149 S C 1.768 176.288 174.600 -0.134 0.000 1.933 149 S CA 1.747 59.802 58.200 -0.242 0.000 4.224 149 S CB -1.286 61.684 63.200 -0.383 0.000 0.208 149 S HN 0.885 nan 8.310 nan 0.000 0.527 150 M N 1.237 120.710 119.600 -0.211 0.000 2.143 150 M HA -0.114 4.366 4.480 -0.001 0.000 0.258 150 M C 1.814 178.126 176.300 0.021 0.000 1.071 150 M CA 2.660 57.825 55.300 -0.225 0.000 1.088 150 M CB -0.940 31.296 32.600 -0.607 0.000 1.360 150 M HN 0.658 nan 8.290 nan 0.000 0.404 151 G N -1.348 107.380 108.800 -0.120 0.000 2.511 151 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.217 151 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.217 151 G C 1.308 175.936 174.900 -0.452 0.000 1.133 151 G CA 0.610 45.486 45.100 -0.372 0.000 0.792 151 G HN 0.616 nan 8.290 nan 0.000 0.539 152 G N 0.320 108.954 108.800 -0.276 0.000 2.394 152 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.214 152 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.214 152 G C 1.473 176.284 174.900 -0.147 0.000 1.176 152 G CA 1.263 46.248 45.100 -0.191 0.000 0.786 152 G HN 0.583 nan 8.290 nan 0.000 0.533 153 H N 0.772 119.760 119.070 -0.137 0.000 2.289 153 H HA -0.064 4.491 4.556 -0.001 0.000 0.294 153 H C 2.614 177.902 175.328 -0.067 0.000 1.095 153 H CA 2.543 58.555 56.048 -0.060 0.000 1.256 153 H CB -0.783 29.007 29.762 0.046 0.000 1.359 153 H HN 0.214 nan 8.280 nan 0.000 0.487 154 G N 0.026 108.569 108.800 -0.427 0.000 2.446 154 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.217 154 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.217 154 G C 1.973 176.577 174.900 -0.493 0.000 1.168 154 G CA 1.469 46.213 45.100 -0.593 0.000 0.771 154 G HN 0.720 nan 8.290 nan 0.000 0.551 155 A N 0.515 123.050 122.820 -0.475 0.000 1.877 155 A HA 0.069 4.388 4.320 -0.001 0.000 0.216 155 A C 2.484 179.888 177.584 -0.300 0.000 1.186 155 A CA 1.430 53.232 52.037 -0.392 0.000 0.620 155 A CB -0.467 18.343 19.000 -0.317 0.000 0.822 155 A HN 0.360 nan 8.150 nan 0.000 0.443 156 L N -0.167 120.906 121.223 -0.249 0.000 2.017 156 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 156 L C 2.659 179.451 176.870 -0.130 0.000 1.073 156 L CA 1.850 56.574 54.840 -0.194 0.000 0.745 156 L CB -0.686 41.208 42.059 -0.276 0.000 0.894 156 L HN 0.695 nan 8.230 nan 0.000 0.432 157 I N -3.736 116.751 120.570 -0.139 0.000 2.439 157 I HA -0.209 3.960 4.170 -0.001 0.000 0.251 157 I C 2.521 178.671 176.117 0.055 0.000 1.139 157 I CA 1.027 62.309 61.300 -0.030 0.000 1.438 157 I CB -0.732 37.255 38.000 -0.022 0.000 1.085 157 I HN 0.166 nan 8.210 nan 0.000 0.427 158 C N 1.713 121.018 119.300 0.009 0.000 2.429 158 C HA -0.007 4.453 4.460 -0.001 0.000 0.277 158 C C 3.333 178.403 174.990 0.133 0.000 1.262 158 C CA 1.111 60.187 59.018 0.097 0.000 1.733 158 C CB -1.261 26.405 27.740 -0.123 0.000 2.010 158 C HN 0.724 nan 8.230 nan 0.000 0.483 159 A N 0.178 122.965 122.820 -0.055 0.000 1.873 159 A HA -0.047 4.273 4.320 -0.001 0.000 0.215 159 A C 2.062 179.730 177.584 0.139 0.000 1.186 159 A CA 1.333 53.416 52.037 0.077 0.000 0.616 159 A CB -0.567 18.380 19.000 -0.087 0.000 0.823 159 A HN 0.594 nan 8.150 nan 0.000 0.442 160 L N -1.015 120.239 121.223 0.052 0.000 2.217 160 L HA -0.088 4.252 4.340 -0.001 0.000 0.211 160 L C 2.216 179.237 176.870 0.252 0.000 1.107 160 L CA 1.183 56.076 54.840 0.089 0.000 0.783 160 L CB -0.240 41.839 42.059 0.034 0.000 0.919 160 L HN 0.304 nan 8.230 nan 0.000 0.442 161 K N -0.234 120.279 120.400 0.188 0.000 2.418 161 K HA 0.066 4.385 4.320 -0.001 0.000 0.195 161 K C 0.143 176.857 176.600 0.191 0.000 1.035 161 K CA 0.333 56.718 56.287 0.163 0.000 1.003 161 K CB 0.206 32.779 32.500 0.123 0.000 0.793 161 K HN 0.245 nan 8.250 nan 0.000 0.494 162 N N 1.807 120.644 118.700 0.229 0.000 2.765 162 N HA 0.154 4.893 4.740 -0.001 0.000 0.277 162 N C -2.887 172.732 175.510 0.182 0.000 1.750 162 N CA -1.099 52.054 53.050 0.171 0.000 0.827 162 N CB 1.362 39.934 38.487 0.142 0.000 1.200 162 N HN -0.009 nan 8.380 nan 0.000 0.494 163 P HA 0.033 nan 4.420 nan 0.000 0.263 163 P C 1.042 178.389 177.300 0.078 0.000 1.195 163 P CA 1.041 64.251 63.100 0.183 0.000 0.762 163 P CB 0.672 32.350 31.700 -0.036 0.000 0.799 164 G N 3.011 111.867 108.800 0.093 0.000 2.217 164 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.246 164 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.246 164 G C 1.073 175.953 174.900 -0.032 0.000 0.990 164 G CA 0.489 45.604 45.100 0.025 0.000 0.627 164 G HN 0.595 nan 8.290 nan 0.000 0.522 165 K N -0.645 119.707 120.400 -0.081 0.000 2.076 165 K HA 0.177 4.497 4.320 -0.001 0.000 0.204 165 K C 0.227 176.553 176.600 -0.456 0.000 1.051 165 K CA 0.698 56.789 56.287 -0.328 0.000 0.949 165 K CB 0.004 32.203 32.500 -0.501 0.000 0.726 165 K HN 0.410 nan 8.250 nan 0.000 0.443 166 Y N 0.276 120.580 120.300 0.007 0.000 2.409 166 Y HA 0.243 4.792 4.550 -0.001 0.000 0.339 166 Y C 0.730 176.639 175.900 0.016 0.000 1.033 166 Y CA -1.041 57.063 58.100 0.007 0.000 1.094 166 Y CB 1.735 40.193 38.460 -0.003 0.000 1.210 166 Y HN -0.258 nan 8.280 nan 0.000 0.456 167 K N 0.782 121.290 120.400 0.179 0.000 2.228 167 K HA 0.100 4.419 4.320 -0.001 0.000 0.202 167 K C -0.049 176.560 176.600 0.014 0.000 1.051 167 K CA 0.616 56.966 56.287 0.104 0.000 0.960 167 K CB -0.017 32.566 32.500 0.137 0.000 0.743 167 K HN 0.717 nan 8.250 nan 0.000 0.458 168 S N -1.374 114.382 115.700 0.094 0.000 2.587 168 S HA 0.532 5.001 4.470 -0.001 0.000 0.269 168 S C -1.159 173.564 174.600 0.205 0.000 1.154 168 S CA -0.978 57.242 58.200 0.034 0.000 0.824 168 S CB 2.132 65.328 63.200 -0.007 0.000 1.118 168 S HN -0.128 nan 8.310 nan 0.000 0.462 169 V N 1.137 121.180 119.914 0.215 0.000 2.971 169 V HA 0.941 5.060 4.120 -0.001 0.000 0.309 169 V C -0.953 175.307 176.094 0.276 0.000 1.130 169 V CA 0.483 62.926 62.300 0.238 0.000 0.964 169 V CB 1.939 33.772 31.823 0.018 0.000 1.029 169 V HN 1.828 nan 8.190 nan 0.000 0.427 170 S N 4.268 120.184 115.700 0.359 0.000 2.625 170 S HA 1.020 5.490 4.470 -0.001 0.000 0.271 170 S C -0.765 174.012 174.600 0.295 0.000 1.161 170 S CA -0.187 58.163 58.200 0.249 0.000 0.820 170 S CB 1.880 65.207 63.200 0.212 0.000 1.137 170 S HN 2.339 nan 8.310 nan 0.000 0.470 171 A N 0.369 123.317 122.820 0.214 0.000 2.604 171 A HA 0.770 5.090 4.320 -0.001 0.000 0.295 171 A C -1.933 175.667 177.584 0.026 0.000 1.067 171 A CA -0.753 51.358 52.037 0.123 0.000 0.683 171 A CB 0.846 19.857 19.000 0.019 0.000 1.281 171 A HN 0.754 nan 8.150 nan 0.000 0.407 172 F N 1.287 121.291 119.950 0.089 0.000 2.426 172 F HA 0.555 5.081 4.527 -0.001 0.000 0.348 172 F C 1.116 177.091 175.800 0.292 0.000 1.124 172 F CA 0.525 58.646 58.000 0.201 0.000 1.008 172 F CB 2.081 41.148 39.000 0.112 0.000 1.139 172 F HN 1.304 nan 8.300 nan 0.000 0.452 173 A N 3.347 126.457 122.820 0.483 0.000 2.511 173 A HA -0.180 4.139 4.320 -0.001 0.000 0.297 173 A C -2.523 175.218 177.584 0.262 0.000 1.476 173 A CA -0.350 51.918 52.037 0.384 0.000 0.757 173 A CB -2.090 17.187 19.000 0.462 0.000 1.072 173 A HN 0.336 nan 8.150 nan 0.000 0.413 174 P HA 0.303 nan 4.420 nan 0.000 0.271 174 P C 0.111 177.477 177.300 0.109 0.000 1.218 174 P CA 0.048 63.196 63.100 0.080 0.000 0.780 174 P CB 0.507 32.194 31.700 -0.021 0.000 0.901 175 I N 2.566 123.209 120.570 0.122 0.000 2.389 175 I HA 0.014 4.184 4.170 -0.001 0.000 0.295 175 I C 1.376 177.554 176.117 0.102 0.000 1.117 175 I CA -0.097 61.284 61.300 0.135 0.000 1.317 175 I CB -0.227 37.863 38.000 0.150 0.000 1.431 175 I HN 0.364 nan 8.210 nan 0.000 0.521 176 C N 3.809 123.146 119.300 0.062 0.000 2.551 176 C HA 0.035 4.494 4.460 -0.001 0.000 0.277 176 C C 1.423 176.488 174.990 0.125 0.000 1.349 176 C CA 0.182 59.202 59.018 0.003 0.000 1.750 176 C CB -1.097 26.638 27.740 -0.008 0.000 2.058 176 C HN 0.810 nan 8.230 nan 0.000 0.518 177 N N 0.279 119.071 118.700 0.154 0.000 2.733 177 N HA 0.134 4.874 4.740 -0.001 0.000 0.271 177 N C -2.088 173.544 175.510 0.204 0.000 1.720 177 N CA -0.912 52.264 53.050 0.210 0.000 0.803 177 N CB 1.111 39.696 38.487 0.164 0.000 1.208 177 N HN 0.137 nan 8.380 nan 0.000 0.498 178 P HA -0.132 nan 4.420 nan 0.000 0.222 178 P C 1.595 178.975 177.300 0.134 0.000 1.147 178 P CA 0.940 64.083 63.100 0.071 0.000 0.790 178 P CB 0.052 31.703 31.700 -0.081 0.000 0.780 179 V N -3.265 116.888 119.914 0.398 0.000 2.720 179 V HA -0.141 3.979 4.120 -0.001 0.000 0.256 179 V C 2.042 178.345 176.094 0.348 0.000 1.082 179 V CA 1.525 64.132 62.300 0.512 0.000 1.101 179 V CB -1.540 30.602 31.823 0.532 0.000 0.693 179 V HN 0.009 nan 8.190 nan 0.000 0.479 180 L N 0.554 121.910 121.223 0.221 0.000 2.590 180 L HA 0.278 4.618 4.340 -0.001 0.000 0.227 180 L C 1.338 178.248 176.870 0.066 0.000 1.099 180 L CA 0.334 55.262 54.840 0.146 0.000 0.872 180 L CB 0.315 42.451 42.059 0.129 0.000 1.088 180 L HN 0.650 nan 8.230 nan 0.000 0.479 181 C N -2.795 116.519 119.300 0.025 0.000 2.358 181 C HA 0.489 4.948 4.460 -0.001 0.000 0.354 181 C C -1.097 173.841 174.990 -0.087 0.000 1.183 181 C CA -1.814 57.176 59.018 -0.047 0.000 2.150 181 C CB 1.819 29.519 27.740 -0.067 0.000 2.361 181 C HN -0.053 nan 8.230 nan 0.000 0.535 182 P HA -0.083 nan 4.420 nan 0.000 0.216 182 P C 1.377 178.622 177.300 -0.090 0.000 1.153 182 P CA 1.756 64.782 63.100 -0.123 0.000 0.858 182 P CB -0.101 31.506 31.700 -0.155 0.000 0.789 183 W N 0.017 121.193 121.300 -0.207 0.000 2.335 183 W HA -0.011 4.649 4.660 -0.001 0.000 0.311 183 W C 2.619 178.787 176.519 -0.584 0.000 1.213 183 W CA 1.691 58.870 57.345 -0.276 0.000 1.274 183 W CB -2.027 27.393 29.460 -0.067 0.000 1.148 183 W HN -0.003 nan 8.180 nan 0.000 0.498 184 G N 0.132 108.731 108.800 -0.336 0.000 2.404 184 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.215 184 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.215 184 G C 1.645 175.970 174.900 -0.958 0.000 1.174 184 G CA 1.056 45.622 45.100 -0.890 0.000 0.780 184 G HN 0.207 nan 8.290 nan 0.000 0.537 185 K N 0.287 120.396 120.400 -0.485 0.000 2.032 185 K HA -0.109 4.211 4.320 -0.001 0.000 0.209 185 K C 2.442 178.767 176.600 -0.459 0.000 1.048 185 K CA 1.453 57.519 56.287 -0.369 0.000 0.927 185 K CB -0.148 32.324 32.500 -0.046 0.000 0.712 185 K HN 0.283 nan 8.250 nan 0.000 0.441 186 K N 0.792 120.928 120.400 -0.441 0.000 2.002 186 K HA -0.138 4.181 4.320 -0.001 0.000 0.209 186 K C 2.184 178.370 176.600 -0.690 0.000 1.048 186 K CA 1.315 57.305 56.287 -0.494 0.000 0.930 186 K CB -0.135 32.107 32.500 -0.429 0.000 0.714 186 K HN 0.125 nan 8.250 nan 0.000 0.438 187 A N 0.787 123.102 122.820 -0.842 0.000 1.877 187 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 187 A C 1.957 179.164 177.584 -0.629 0.000 1.186 187 A CA 1.401 52.897 52.037 -0.901 0.000 0.620 187 A CB -0.777 17.189 19.000 -1.723 0.000 0.822 187 A HN 0.351 nan 8.150 nan 0.000 0.443 188 F N 0.845 120.284 119.950 -0.851 0.000 2.146 188 F HA -0.081 4.445 4.527 -0.001 0.000 0.298 188 F C 2.851 178.257 175.800 -0.658 0.000 1.096 188 F CA 0.903 58.303 58.000 -1.000 0.000 1.275 188 F CB -1.194 36.587 39.000 -2.032 0.000 1.008 188 F HN 0.150 nan 8.300 nan 0.000 0.480 189 S N 0.066 115.560 115.700 -0.344 0.000 2.370 189 S HA -0.156 4.314 4.470 -0.001 0.000 0.226 189 S C 2.470 177.045 174.600 -0.042 0.000 1.033 189 S CA 1.330 59.558 58.200 0.045 0.000 1.011 189 S CB -1.052 62.159 63.200 0.018 0.000 0.852 189 S HN 0.482 nan 8.310 nan 0.000 0.457 190 G N -0.047 108.580 108.800 -0.288 0.000 2.404 190 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.214 190 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.214 190 G C 1.093 176.032 174.900 0.065 0.000 1.189 190 G CA 0.573 45.507 45.100 -0.278 0.000 0.789 190 G HN 0.490 nan 8.290 nan 0.000 0.533 191 Y N 0.035 120.372 120.300 0.062 0.000 2.365 191 Y HA 0.309 4.859 4.550 -0.001 0.000 0.293 191 Y C 2.459 178.441 175.900 0.136 0.000 1.119 191 Y CA 0.374 58.516 58.100 0.069 0.000 1.203 191 Y CB -0.037 38.366 38.460 -0.094 0.000 1.026 191 Y HN 0.068 nan 8.280 nan 0.000 0.549 192 L N -2.042 119.334 121.223 0.256 0.000 2.672 192 L HA 0.418 4.758 4.340 -0.001 0.000 0.236 192 L C 1.133 178.184 176.870 0.302 0.000 1.092 192 L CA 0.371 55.358 54.840 0.244 0.000 0.887 192 L CB 0.081 42.245 42.059 0.175 0.000 1.168 192 L HN 0.284 nan 8.230 nan 0.000 0.502 193 G N 0.970 109.959 108.800 0.314 0.000 2.615 193 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.218 193 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.218 193 G C 0.556 175.673 174.900 0.362 0.000 1.339 193 G CA 0.039 45.302 45.100 0.273 0.000 0.884 193 G HN 0.148 nan 8.290 nan 0.000 0.559 194 T N -2.149 112.508 114.554 0.171 0.000 3.067 194 T HA 0.197 4.547 4.350 -0.001 0.000 0.261 194 T C 0.920 175.532 174.700 -0.146 0.000 1.110 194 T CA 1.363 63.484 62.100 0.035 0.000 1.113 194 T CB 0.089 68.945 68.868 -0.020 0.000 0.917 194 T HN 0.684 nan 8.240 nan 0.000 0.499 195 D N 2.399 122.757 120.400 -0.069 0.000 2.385 195 D HA 0.053 4.693 4.640 -0.001 0.000 0.260 195 D C 1.173 177.282 176.300 -0.319 0.000 1.326 195 D CA -0.030 53.882 54.000 -0.148 0.000 1.023 195 D CB 0.388 41.165 40.800 -0.038 0.000 1.083 195 D HN 0.421 nan 8.370 nan 0.000 0.517 196 Q N 1.366 120.779 119.800 -0.645 0.000 2.439 196 Q HA -0.145 4.194 4.340 -0.001 0.000 0.211 196 Q C 1.909 177.711 176.000 -0.330 0.000 0.978 196 Q CA 0.953 56.228 55.803 -0.879 0.000 0.897 196 Q CB -0.047 28.091 28.738 -1.001 0.000 0.956 196 Q HN 0.547 nan 8.270 nan 0.000 0.483 197 S N 1.052 116.630 115.700 -0.202 0.000 2.399 197 S HA -0.179 4.290 4.470 -0.001 0.000 0.231 197 S C 1.697 176.265 174.600 -0.053 0.000 1.022 197 S CA 0.977 59.111 58.200 -0.110 0.000 0.983 197 S CB -0.079 63.073 63.200 -0.079 0.000 0.803 197 S HN 0.283 nan 8.310 nan 0.000 0.480 198 K N 0.092 120.495 120.400 0.005 0.000 2.057 198 K HA -0.031 4.289 4.320 -0.001 0.000 0.207 198 K C 1.871 178.544 176.600 0.122 0.000 1.049 198 K CA 1.492 57.834 56.287 0.093 0.000 0.931 198 K CB -0.285 32.327 32.500 0.187 0.000 0.714 198 K HN 0.439 nan 8.250 nan 0.000 0.440 199 W N 1.774 122.921 121.300 -0.255 0.000 2.355 199 W HA -0.095 4.565 4.660 -0.000 0.000 0.309 199 W C 1.785 178.076 176.519 -0.380 0.000 1.206 199 W CA 0.769 57.793 57.345 -0.536 0.000 1.284 199 W CB -0.630 28.628 29.460 -0.338 0.000 1.145 199 W HN 0.022 nan 8.180 nan 0.000 0.502 200 K N -0.129 120.239 120.400 -0.052 0.000 2.209 200 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 200 K C 2.044 178.597 176.600 -0.079 0.000 1.048 200 K CA 1.338 57.498 56.287 -0.212 0.000 0.940 200 K CB -0.483 31.791 32.500 -0.377 0.000 0.729 200 K HN 0.045 nan 8.250 nan 0.000 0.451 201 A N -0.020 122.730 122.820 -0.117 0.000 2.209 201 A HA -0.084 4.236 4.320 -0.001 0.000 0.212 201 A C 0.596 177.952 177.584 -0.381 0.000 1.158 201 A CA 0.874 52.769 52.037 -0.237 0.000 0.742 201 A CB -0.192 18.607 19.000 -0.335 0.000 0.790 201 A HN 0.299 nan 8.150 nan 0.000 0.472 202 Y N -0.833 119.427 120.300 -0.067 0.000 2.706 202 Y HA 0.264 4.813 4.550 -0.001 0.000 0.255 202 Y C -0.079 176.007 175.900 0.310 0.000 1.163 202 Y CA -1.205 56.924 58.100 0.049 0.000 1.174 202 Y CB 0.688 39.129 38.460 -0.032 0.000 1.200 202 Y HN 0.231 nan 8.280 nan 0.000 0.544 203 D N 0.300 120.912 120.400 0.355 0.000 2.481 203 D HA 0.388 5.028 4.640 -0.001 0.000 0.246 203 D C 0.865 177.381 176.300 0.358 0.000 1.109 203 D CA 0.051 54.316 54.000 0.441 0.000 0.845 203 D CB 2.120 43.201 40.800 0.468 0.000 1.160 203 D HN 0.221 nan 8.370 nan 0.000 0.534 204 A N 3.169 126.174 122.820 0.309 0.000 1.940 204 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 204 A C 1.944 179.782 177.584 0.423 0.000 1.176 204 A CA 1.786 53.966 52.037 0.238 0.000 0.631 204 A CB -0.392 18.567 19.000 -0.069 0.000 0.814 204 A HN 0.644 nan 8.150 nan 0.000 0.446 205 T N -1.051 113.749 114.554 0.409 0.000 2.777 205 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 205 T C 1.763 176.539 174.700 0.126 0.000 1.040 205 T CA 1.915 64.204 62.100 0.314 0.000 1.141 205 T CB -0.391 68.593 68.868 0.193 0.000 0.868 205 T HN 0.729 nan 8.240 nan 0.000 0.444 206 H N 0.541 119.717 119.070 0.176 0.000 2.357 206 H HA 0.156 4.712 4.556 -0.001 0.000 0.301 206 H C 2.140 177.536 175.328 0.113 0.000 1.082 206 H CA 1.004 57.127 56.048 0.124 0.000 1.342 206 H CB -0.325 29.508 29.762 0.117 0.000 1.389 206 H HN 0.182 nan 8.280 nan 0.000 0.511 207 L N -0.578 120.800 121.223 0.258 0.000 2.093 207 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 207 L C 2.431 179.414 176.870 0.188 0.000 1.085 207 L CA 0.673 55.628 54.840 0.192 0.000 0.755 207 L CB -0.280 41.879 42.059 0.166 0.000 0.904 207 L HN 0.198 nan 8.230 nan 0.000 0.435 208 V N -0.026 119.995 119.914 0.179 0.000 2.626 208 V HA -0.246 3.873 4.120 -0.001 0.000 0.252 208 V C 2.341 178.489 176.094 0.091 0.000 1.067 208 V CA 1.662 64.029 62.300 0.111 0.000 1.081 208 V CB -0.295 31.522 31.823 -0.009 0.000 0.686 208 V HN 0.433 nan 8.190 nan 0.000 0.468 209 K N 0.605 121.045 120.400 0.067 0.000 2.211 209 K HA -0.058 4.261 4.320 -0.001 0.000 0.203 209 K C 1.814 178.454 176.600 0.066 0.000 1.050 209 K CA 1.573 57.884 56.287 0.040 0.000 0.945 209 K CB -0.149 32.360 32.500 0.016 0.000 0.732 209 K HN 0.681 nan 8.250 nan 0.000 0.451 210 S N -0.879 114.882 115.700 0.101 0.000 2.559 210 S HA 0.028 4.498 4.470 -0.001 0.000 0.226 210 S C 0.112 174.772 174.600 0.100 0.000 1.000 210 S CA -0.733 57.516 58.200 0.081 0.000 0.948 210 S CB -0.269 62.972 63.200 0.069 0.000 0.870 210 S HN 0.264 nan 8.310 nan 0.000 0.497 211 Y N 5.134 125.448 120.300 0.023 0.000 2.677 211 Y HA 0.329 4.879 4.550 -0.001 0.000 0.335 211 Y C -1.845 174.063 175.900 0.014 0.000 1.162 211 Y CA -1.685 56.430 58.100 0.025 0.000 1.483 211 Y CB 0.868 39.350 38.460 0.036 0.000 1.209 211 Y HN 0.131 nan 8.280 nan 0.000 0.528 212 P HA 0.204 nan 4.420 nan 0.000 0.267 212 P C 0.481 177.435 177.300 -0.577 0.000 1.289 212 P CA 0.268 63.116 63.100 -0.420 0.000 0.866 212 P CB 0.532 32.093 31.700 -0.233 0.000 1.309 213 G N 0.466 108.542 108.800 -1.207 0.000 2.563 213 G HA2 0.267 4.226 3.960 -0.001 0.000 0.283 213 G HA3 0.267 4.226 3.960 -0.001 0.000 0.283 213 G C -0.367 174.377 174.900 -0.261 0.000 1.309 213 G CA -0.235 44.460 45.100 -0.676 0.000 1.022 213 G HN 0.146 nan 8.290 nan 0.000 0.501 214 S N -1.106 114.587 115.700 -0.012 0.000 2.573 214 S HA 0.154 4.623 4.470 -0.001 0.000 0.277 214 S C 0.792 175.505 174.600 0.188 0.000 1.346 214 S CA -0.249 57.993 58.200 0.070 0.000 1.034 214 S CB 0.225 63.457 63.200 0.054 0.000 0.879 214 S HN 0.719 nan 8.310 nan 0.000 0.528 215 Q N 3.001 122.876 119.800 0.124 0.000 2.286 215 Q HA 0.247 4.586 4.340 -0.001 0.000 0.290 215 Q C -0.988 175.043 176.000 0.051 0.000 1.049 215 Q CA 0.374 56.245 55.803 0.114 0.000 0.923 215 Q CB 0.146 28.920 28.738 0.060 0.000 1.183 215 Q HN 0.595 nan 8.270 nan 0.000 0.383 216 L N 2.771 124.001 121.223 0.012 0.000 2.317 216 L HA 0.348 4.687 4.340 -0.001 0.000 0.281 216 L C -0.670 176.146 176.870 -0.090 0.000 1.024 216 L CA -0.911 53.877 54.840 -0.086 0.000 0.810 216 L CB 1.654 43.642 42.059 -0.118 0.000 1.240 216 L HN 0.716 nan 8.230 nan 0.000 0.427 217 D N 4.742 125.044 120.400 -0.162 0.000 2.479 217 D HA 0.340 4.980 4.640 -0.001 0.000 0.218 217 D C -0.018 176.316 176.300 0.058 0.000 1.131 217 D CA 0.041 54.018 54.000 -0.038 0.000 0.916 217 D CB 0.741 41.541 40.800 -0.000 0.000 1.022 217 D HN 0.230 nan 8.370 nan 0.000 0.515 218 I N 1.931 122.515 120.570 0.023 0.000 2.395 218 I HA 0.165 4.335 4.170 -0.001 0.000 0.289 218 I C 0.007 176.073 176.117 -0.085 0.000 1.023 218 I CA -0.807 60.500 61.300 0.011 0.000 1.350 218 I CB 1.055 39.108 38.000 0.088 0.000 1.409 218 I HN 0.054 nan 8.210 nan 0.000 0.507 219 L N 8.713 129.768 121.223 -0.280 0.000 2.313 219 L HA 0.624 4.964 4.340 -0.001 0.000 0.283 219 L C -0.854 175.884 176.870 -0.221 0.000 1.013 219 L CA -0.048 54.546 54.840 -0.410 0.000 0.816 219 L CB 1.092 42.575 42.059 -0.961 0.000 1.236 219 L HN 0.415 nan 8.230 nan 0.000 0.419 220 I N 4.428 124.949 120.570 -0.082 0.000 2.466 220 I HA 0.376 4.545 4.170 -0.001 0.000 0.289 220 I C -0.992 175.081 176.117 -0.073 0.000 1.026 220 I CA -0.600 60.722 61.300 0.037 0.000 1.078 220 I CB 1.896 40.063 38.000 0.279 0.000 1.249 220 I HN 0.503 nan 8.210 nan 0.000 0.429 221 D N 5.294 125.621 120.400 -0.122 0.000 2.192 221 D HA 0.388 5.027 4.640 -0.001 0.000 0.246 221 D C -0.747 175.633 176.300 0.133 0.000 1.042 221 D CA -0.285 53.618 54.000 -0.161 0.000 0.847 221 D CB 2.419 43.027 40.800 -0.319 0.000 1.186 221 D HN 0.310 nan 8.370 nan 0.000 0.461 222 Q N 0.654 120.431 119.800 -0.039 0.000 2.274 222 Q HA 0.486 4.826 4.340 -0.001 0.000 0.268 222 Q C -0.713 175.146 176.000 -0.235 0.000 1.015 222 Q CA -0.779 55.008 55.803 -0.027 0.000 0.775 222 Q CB 1.764 30.529 28.738 0.044 0.000 1.256 222 Q HN 0.472 nan 8.270 nan 0.000 0.442 223 G N 2.895 111.359 108.800 -0.560 0.000 2.378 223 G HA2 0.120 4.079 3.960 -0.001 0.000 0.255 223 G HA3 0.120 4.079 3.960 -0.001 0.000 0.255 223 G C 0.225 175.054 174.900 -0.118 0.000 1.270 223 G CA -0.306 44.547 45.100 -0.411 0.000 0.876 223 G HN 0.822 nan 8.290 nan 0.000 0.521 224 K N 0.974 121.360 120.400 -0.023 0.000 2.217 224 K HA -0.062 4.257 4.320 -0.001 0.000 0.202 224 K C 0.913 177.515 176.600 0.003 0.000 1.051 224 K CA 0.959 57.250 56.287 0.007 0.000 0.952 224 K CB 0.219 32.735 32.500 0.026 0.000 0.736 224 K HN 0.475 nan 8.250 nan 0.000 0.453 225 D N 0.995 121.392 120.400 -0.005 0.000 2.491 225 D HA -0.021 4.619 4.640 -0.001 0.000 0.228 225 D C -0.912 175.371 176.300 -0.029 0.000 1.183 225 D CA -0.138 53.851 54.000 -0.018 0.000 0.827 225 D CB -0.050 40.737 40.800 -0.021 0.000 0.989 225 D HN 0.075 nan 8.370 nan 0.000 0.494 226 D N 0.748 121.136 120.400 -0.021 0.000 2.325 226 D HA -0.031 4.608 4.640 -0.001 0.000 0.251 226 D C 1.150 177.392 176.300 -0.097 0.000 1.196 226 D CA -0.119 53.881 54.000 0.001 0.000 0.866 226 D CB 1.471 42.328 40.800 0.096 0.000 1.101 226 D HN -0.017 nan 8.370 nan 0.000 0.476 227 Q N 3.446 123.082 119.800 -0.272 0.000 2.135 227 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 227 Q C 1.125 176.866 176.000 -0.432 0.000 0.981 227 Q CA 1.739 57.290 55.803 -0.421 0.000 0.856 227 Q CB -0.227 28.137 28.738 -0.622 0.000 0.902 227 Q HN 0.589 nan 8.270 nan 0.000 0.425 228 F N -0.790 119.089 119.950 -0.117 0.000 2.367 228 F HA 0.006 4.533 4.527 -0.001 0.000 0.298 228 F C 1.765 177.465 175.800 -0.167 0.000 1.094 228 F CA 0.415 58.278 58.000 -0.228 0.000 1.409 228 F CB -0.656 38.142 39.000 -0.337 0.000 1.064 228 F HN 0.145 nan 8.300 nan 0.000 0.528 229 L N 0.341 121.604 121.223 0.066 0.000 1.994 229 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 229 L C 2.058 178.930 176.870 0.002 0.000 1.071 229 L CA 1.798 56.672 54.840 0.056 0.000 0.745 229 L CB -0.788 41.320 42.059 0.082 0.000 0.892 229 L HN 0.101 nan 8.230 nan 0.000 0.431 230 L N -0.584 120.621 121.223 -0.031 0.000 2.083 230 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 230 L C 1.973 178.810 176.870 -0.054 0.000 1.083 230 L CA 1.175 55.990 54.840 -0.043 0.000 0.752 230 L CB -0.908 41.114 42.059 -0.062 0.000 0.899 230 L HN 0.287 nan 8.230 nan 0.000 0.433 231 D N 0.115 120.469 120.400 -0.077 0.000 2.312 231 D HA -0.014 4.626 4.640 -0.001 0.000 0.211 231 D C 1.655 177.895 176.300 -0.101 0.000 0.964 231 D CA 1.184 55.131 54.000 -0.089 0.000 0.877 231 D CB 0.106 40.845 40.800 -0.102 0.000 0.924 231 D HN 0.421 nan 8.370 nan 0.000 0.515 232 G N 0.724 109.474 108.800 -0.084 0.000 2.132 232 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.234 232 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.234 232 G C 0.997 175.829 174.900 -0.114 0.000 0.989 232 G CA 0.081 45.137 45.100 -0.073 0.000 0.676 232 G HN 0.201 nan 8.290 nan 0.000 0.522 233 Q N -0.607 119.078 119.800 -0.192 0.000 2.311 233 Q HA 0.189 4.528 4.340 -0.001 0.000 0.203 233 Q C 2.726 178.687 176.000 -0.065 0.000 0.954 233 Q CA 1.171 56.806 55.803 -0.281 0.000 0.885 233 Q CB 0.095 28.384 28.738 -0.749 0.000 0.963 233 Q HN 0.718 nan 8.270 nan 0.000 0.471 234 L N -0.903 120.322 121.223 0.004 0.000 2.362 234 L HA 0.134 4.474 4.340 -0.001 0.000 0.204 234 L C 0.829 177.740 176.870 0.069 0.000 1.060 234 L CA -0.048 54.840 54.840 0.081 0.000 0.827 234 L CB -0.037 42.107 42.059 0.141 0.000 1.027 234 L HN 0.052 nan 8.230 nan 0.000 0.474 235 L N 0.929 122.181 121.223 0.048 0.000 3.739 235 L HA -0.208 4.132 4.340 -0.001 0.000 0.442 235 L C -1.390 175.498 176.870 0.029 0.000 1.241 235 L CA -0.577 54.285 54.840 0.037 0.000 0.819 235 L CB -1.394 40.692 42.059 0.044 0.000 1.679 235 L HN 0.203 nan 8.230 nan 0.000 0.889 236 P HA -0.152 nan 4.420 nan 0.000 0.218 236 P C 1.088 178.274 177.300 -0.191 0.000 1.149 236 P CA 1.249 64.294 63.100 -0.091 0.000 0.817 236 P CB 0.175 31.768 31.700 -0.178 0.000 0.785 237 D N -0.176 120.116 120.400 -0.180 0.000 2.178 237 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 237 D C 1.651 177.895 176.300 -0.092 0.000 0.980 237 D CA 0.887 54.784 54.000 -0.171 0.000 0.842 237 D CB -0.556 40.187 40.800 -0.096 0.000 0.948 237 D HN 0.141 nan 8.370 nan 0.000 0.472 238 N N 0.365 119.047 118.700 -0.029 0.000 2.120 238 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 238 N C 1.571 177.091 175.510 0.018 0.000 1.024 238 N CA 0.419 53.468 53.050 -0.002 0.000 0.852 238 N CB -0.579 37.928 38.487 0.033 0.000 1.003 238 N HN 0.205 nan 8.380 nan 0.000 0.424 239 F N 1.561 121.455 119.950 -0.092 0.000 2.163 239 F HA -0.015 4.512 4.527 -0.001 0.000 0.297 239 F C 1.911 177.648 175.800 -0.105 0.000 1.094 239 F CA 0.759 58.712 58.000 -0.079 0.000 1.290 239 F CB -0.095 38.871 39.000 -0.057 0.000 1.017 239 F HN -0.136 nan 8.300 nan 0.000 0.483 240 I N 1.025 121.493 120.570 -0.171 0.000 2.208 240 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 240 I C 2.748 178.722 176.117 -0.238 0.000 1.097 240 I CA 1.496 62.643 61.300 -0.255 0.000 1.363 240 I CB -2.268 35.580 38.000 -0.254 0.000 1.051 240 I HN 0.243 nan 8.210 nan 0.000 0.413 241 A N 0.818 123.532 122.820 -0.177 0.000 1.933 241 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 241 A C 2.569 180.057 177.584 -0.160 0.000 1.175 241 A CA 1.864 53.820 52.037 -0.136 0.000 0.628 241 A CB -0.735 18.209 19.000 -0.094 0.000 0.814 241 A HN 0.416 nan 8.150 nan 0.000 0.444 242 A N -1.069 121.627 122.820 -0.208 0.000 1.933 242 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 242 A C 2.280 179.705 177.584 -0.263 0.000 1.175 242 A CA 1.632 53.541 52.037 -0.213 0.000 0.628 242 A CB -1.206 17.672 19.000 -0.204 0.000 0.814 242 A HN 0.587 nan 8.150 nan 0.000 0.444 243 C N -1.184 117.868 119.300 -0.413 0.000 2.446 243 C HA -0.068 4.392 4.460 -0.001 0.000 0.277 243 C C 3.025 177.901 174.990 -0.189 0.000 1.275 243 C CA 1.553 60.357 59.018 -0.357 0.000 1.727 243 C CB -1.415 26.049 27.740 -0.460 0.000 2.010 243 C HN 0.641 nan 8.230 nan 0.000 0.486 244 T N 0.599 115.054 114.554 -0.164 0.000 2.788 244 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 244 T C 1.680 176.336 174.700 -0.074 0.000 1.044 244 T CA 1.270 63.311 62.100 -0.099 0.000 1.139 244 T CB -0.232 68.585 68.868 -0.085 0.000 0.867 244 T HN 0.557 nan 8.240 nan 0.000 0.454 245 E N 0.821 120.970 120.200 -0.084 0.000 2.230 245 E HA 0.050 4.400 4.350 -0.001 0.000 0.192 245 E C 1.997 178.570 176.600 -0.045 0.000 0.987 245 E CA 0.602 56.968 56.400 -0.058 0.000 0.841 245 E CB -0.007 29.659 29.700 -0.056 0.000 0.783 245 E HN 0.272 nan 8.360 nan 0.000 0.481 246 K N 0.737 121.106 120.400 -0.052 0.000 2.444 246 K HA 0.051 4.371 4.320 -0.001 0.000 0.193 246 K C 0.138 176.732 176.600 -0.011 0.000 1.024 246 K CA 0.015 56.288 56.287 -0.022 0.000 1.077 246 K CB 0.267 32.761 32.500 -0.010 0.000 0.833 246 K HN 0.046 nan 8.250 nan 0.000 0.517 247 K N 0.724 121.107 120.400 -0.028 0.000 3.160 247 K HA -0.146 4.174 4.320 -0.001 0.000 0.280 247 K C -0.354 176.240 176.600 -0.009 0.000 1.154 247 K CA 0.377 56.653 56.287 -0.017 0.000 0.822 247 K CB -1.033 31.465 32.500 -0.004 0.000 1.239 247 K HN 0.060 nan 8.250 nan 0.000 0.489 248 I N 1.781 122.333 120.570 -0.031 0.000 2.379 248 I HA 0.124 4.294 4.170 -0.001 0.000 0.290 248 I C -1.855 174.233 176.117 -0.047 0.000 1.063 248 I CA -2.383 58.897 61.300 -0.034 0.000 1.351 248 I CB 0.140 38.093 38.000 -0.078 0.000 1.410 248 I HN -0.134 nan 8.210 nan 0.000 0.505 249 P HA 0.127 nan 4.420 nan 0.000 0.267 249 P C -0.505 176.791 177.300 -0.007 0.000 1.209 249 P CA 0.090 63.186 63.100 -0.006 0.000 0.763 249 P CB 0.957 32.668 31.700 0.018 0.000 0.816 250 V N 5.174 125.086 119.914 -0.003 0.000 2.686 250 V HA 0.334 4.454 4.120 -0.001 0.000 0.306 250 V C -0.992 175.129 176.094 0.044 0.000 1.065 250 V CA -0.824 61.489 62.300 0.021 0.000 0.894 250 V CB 2.458 34.290 31.823 0.016 0.000 1.004 250 V HN 0.116 nan 8.190 nan 0.000 0.424 251 V N 7.757 127.692 119.914 0.035 0.000 2.328 251 V HA 0.441 4.560 4.120 -0.001 0.000 0.278 251 V C -0.489 175.653 176.094 0.079 0.000 1.021 251 V CA -0.392 61.925 62.300 0.028 0.000 0.838 251 V CB 1.151 32.950 31.823 -0.040 0.000 0.999 251 V HN 0.724 nan 8.190 nan 0.000 0.447 252 F N 6.513 126.441 119.950 -0.038 0.000 2.388 252 F HA 0.616 5.143 4.527 -0.001 0.000 0.358 252 F C 0.371 176.147 175.800 -0.040 0.000 1.122 252 F CA -0.808 57.177 58.000 -0.025 0.000 1.056 252 F CB 0.906 39.914 39.000 0.013 0.000 1.155 252 F HN 0.378 nan 8.300 nan 0.000 0.461 253 R N 6.936 127.058 120.500 -0.632 0.000 2.337 253 R HA 0.421 4.760 4.340 -0.001 0.000 0.319 253 R C -1.543 174.327 176.300 -0.718 0.000 0.954 253 R CA -1.165 54.608 56.100 -0.545 0.000 0.840 253 R CB 1.750 31.825 30.300 -0.376 0.000 1.164 253 R HN 0.565 nan 8.270 nan 0.000 0.472 254 L N 3.637 124.508 121.223 -0.587 0.000 2.261 254 L HA 0.148 4.487 4.340 -0.001 0.000 0.289 254 L C -0.445 176.319 176.870 -0.176 0.000 1.059 254 L CA 0.105 54.714 54.840 -0.386 0.000 0.816 254 L CB 0.954 42.889 42.059 -0.207 0.000 1.191 254 L HN 0.410 nan 8.230 nan 0.000 0.431 255 Q N 4.821 124.546 119.800 -0.126 0.000 2.360 255 Q HA 0.239 4.579 4.340 -0.001 0.000 0.254 255 Q C -0.502 175.640 176.000 0.238 0.000 0.975 255 Q CA -0.502 55.334 55.803 0.054 0.000 0.912 255 Q CB 1.264 29.983 28.738 -0.033 0.000 1.212 255 Q HN 0.501 nan 8.270 nan 0.000 0.452 256 E N 2.287 122.619 120.200 0.221 0.000 2.465 256 E HA -0.092 4.258 4.350 -0.001 0.000 0.260 256 E C -0.015 176.675 176.600 0.148 0.000 0.980 256 E CA 0.498 56.990 56.400 0.154 0.000 0.927 256 E CB 0.400 30.165 29.700 0.108 0.000 0.934 256 E HN 0.469 nan 8.360 nan 0.000 0.459 257 D N 0.939 121.367 120.400 0.047 0.000 2.978 257 D HA -0.237 4.403 4.640 -0.001 0.000 0.205 257 D C -0.498 175.724 176.300 -0.130 0.000 1.093 257 D CA 1.105 55.070 54.000 -0.058 0.000 1.006 257 D CB -1.578 39.154 40.800 -0.113 0.000 1.116 257 D HN 0.445 nan 8.370 nan 0.000 0.419 258 Y N 1.231 121.558 120.300 0.045 0.000 2.304 258 Y HA 0.343 4.892 4.550 -0.001 0.000 0.327 258 Y C 1.479 177.332 175.900 -0.078 0.000 1.209 258 Y CA -0.206 57.925 58.100 0.051 0.000 1.299 258 Y CB 0.806 39.364 38.460 0.163 0.000 1.249 258 Y HN -0.051 nan 8.280 nan 0.000 0.519 259 D N -0.936 119.548 120.400 0.139 0.000 2.570 259 D HA 0.105 4.745 4.640 -0.001 0.000 0.266 259 D C 0.329 176.695 176.300 0.109 0.000 1.182 259 D CA -0.203 53.854 54.000 0.095 0.000 1.088 259 D CB 0.032 40.912 40.800 0.133 0.000 1.186 259 D HN 0.608 nan 8.370 nan 0.000 0.618 260 H N -1.590 117.586 119.070 0.178 0.000 2.551 260 H HA 0.267 4.823 4.556 -0.001 0.000 0.271 260 H C 0.216 175.806 175.328 0.438 0.000 0.984 260 H CA 0.349 56.617 56.048 0.368 0.000 1.164 260 H CB 0.050 30.124 29.762 0.520 0.000 1.437 260 H HN 0.350 nan 8.280 nan 0.000 0.550 261 S N -1.420 114.515 115.700 0.390 0.000 2.634 261 S HA -0.038 4.432 4.470 -0.001 0.000 0.261 261 S C 0.900 175.548 174.600 0.081 0.000 1.271 261 S CA -0.603 57.774 58.200 0.297 0.000 0.985 261 S CB 0.312 63.759 63.200 0.412 0.000 0.968 261 S HN 0.300 nan 8.310 nan 0.000 0.568 262 Y N -0.052 120.210 120.300 -0.064 0.000 2.574 262 Y HA -0.013 4.537 4.550 -0.001 0.000 0.294 262 Y C 1.633 177.396 175.900 -0.228 0.000 1.142 262 Y CA 1.077 59.025 58.100 -0.252 0.000 1.314 262 Y CB -0.664 37.599 38.460 -0.328 0.000 0.991 262 Y HN 0.702 nan 8.280 nan 0.000 0.555 263 Y N -2.087 118.301 120.300 0.147 0.000 2.242 263 Y HA -0.258 4.292 4.550 -0.001 0.000 0.291 263 Y C 2.250 178.274 175.900 0.208 0.000 1.137 263 Y CA 1.334 59.521 58.100 0.145 0.000 1.181 263 Y CB -0.843 37.714 38.460 0.161 0.000 0.989 263 Y HN 0.223 nan 8.280 nan 0.000 0.527 264 F N 0.331 120.453 119.950 0.287 0.000 2.084 264 F HA -0.154 4.373 4.527 -0.001 0.000 0.296 264 F C 1.970 177.846 175.800 0.126 0.000 1.111 264 F CA 1.197 59.379 58.000 0.304 0.000 1.224 264 F CB -0.882 38.323 39.000 0.342 0.000 0.991 264 F HN -0.058 nan 8.300 nan 0.000 0.471 265 I N 1.010 121.239 120.570 -0.569 0.000 2.151 265 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 265 I C 2.774 178.552 176.117 -0.564 0.000 1.080 265 I CA 1.495 62.200 61.300 -0.991 0.000 1.339 265 I CB -1.149 36.100 38.000 -1.250 0.000 1.039 265 I HN 0.300 nan 8.210 nan 0.000 0.409 266 A N 0.256 122.877 122.820 -0.332 0.000 1.978 266 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 266 A C 2.355 179.823 177.584 -0.193 0.000 1.170 266 A CA 2.502 54.410 52.037 -0.217 0.000 0.636 266 A CB -1.121 17.799 19.000 -0.133 0.000 0.810 266 A HN 0.437 nan 8.150 nan 0.000 0.448 267 T N -1.115 113.289 114.554 -0.250 0.000 2.833 267 T HA -0.059 4.291 4.350 -0.001 0.000 0.269 267 T C 0.864 175.150 174.700 -0.691 0.000 1.054 267 T CA 1.506 63.306 62.100 -0.500 0.000 1.135 267 T CB -0.325 68.117 68.868 -0.711 0.000 0.869 267 T HN 0.490 nan 8.240 nan 0.000 0.466 268 F N -0.837 119.080 119.950 -0.054 0.000 2.706 268 F HA 0.442 4.968 4.527 -0.001 0.000 0.313 268 F C 1.416 177.373 175.800 0.262 0.000 1.096 268 F CA -0.954 57.095 58.000 0.082 0.000 1.219 268 F CB -0.182 38.843 39.000 0.042 0.000 1.051 268 F HN -0.006 nan 8.300 nan 0.000 0.568 269 I N 0.518 121.244 120.570 0.261 0.000 2.286 269 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 269 I C 2.216 178.535 176.117 0.337 0.000 1.115 269 I CA 1.892 63.382 61.300 0.317 0.000 1.392 269 I CB -0.604 37.416 38.000 0.033 0.000 1.065 269 I HN 0.045 nan 8.210 nan 0.000 0.418 270 T N 0.321 114.991 114.554 0.193 0.000 2.746 270 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 270 T C 1.576 176.391 174.700 0.191 0.000 1.039 270 T CA 1.691 63.884 62.100 0.154 0.000 1.142 270 T CB -0.381 68.531 68.868 0.073 0.000 0.866 270 T HN 0.351 nan 8.240 nan 0.000 0.444 271 D N 0.421 120.957 120.400 0.226 0.000 2.133 271 D HA -0.106 4.534 4.640 -0.001 0.000 0.195 271 D C 2.049 178.446 176.300 0.162 0.000 0.997 271 D CA 1.126 55.233 54.000 0.179 0.000 0.840 271 D CB -0.366 40.554 40.800 0.200 0.000 0.947 271 D HN 0.555 nan 8.370 nan 0.000 0.452 272 H N -0.252 118.933 119.070 0.191 0.000 2.357 272 H HA -0.045 4.511 4.556 -0.001 0.000 0.301 272 H C 2.182 177.638 175.328 0.213 0.000 1.082 272 H CA 0.570 56.752 56.048 0.224 0.000 1.342 272 H CB 0.253 30.339 29.762 0.540 0.000 1.389 272 H HN 0.114 nan 8.280 nan 0.000 0.511 273 I N 1.059 121.835 120.570 0.343 0.000 2.208 273 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 273 I C 2.426 178.522 176.117 -0.036 0.000 1.097 273 I CA 1.170 62.572 61.300 0.169 0.000 1.363 273 I CB -0.812 37.301 38.000 0.189 0.000 1.051 273 I HN 0.210 nan 8.210 nan 0.000 0.413 274 R N -0.392 120.055 120.500 -0.089 0.000 2.081 274 R HA -0.213 4.126 4.340 -0.001 0.000 0.235 274 R C 2.361 178.551 176.300 -0.182 0.000 1.131 274 R CA 1.504 57.438 56.100 -0.278 0.000 0.960 274 R CB -0.628 29.607 30.300 -0.108 0.000 0.856 274 R HN 0.451 nan 8.270 nan 0.000 0.436 275 H N 0.316 119.274 119.070 -0.187 0.000 2.290 275 H HA -0.147 4.408 4.556 -0.001 0.000 0.298 275 H C 1.940 177.161 175.328 -0.178 0.000 1.087 275 H CA 2.006 57.924 56.048 -0.218 0.000 1.291 275 H CB -0.056 29.502 29.762 -0.339 0.000 1.369 275 H HN 0.261 nan 8.280 nan 0.000 0.492 276 H N -0.474 118.571 119.070 -0.043 0.000 2.389 276 H HA 0.003 4.558 4.556 -0.001 0.000 0.299 276 H C 2.377 177.651 175.328 -0.090 0.000 1.081 276 H CA 1.087 57.092 56.048 -0.072 0.000 1.345 276 H CB -0.611 29.077 29.762 -0.123 0.000 1.393 276 H HN 0.585 nan 8.280 nan 0.000 0.520 277 A N 1.531 124.313 122.820 -0.064 0.000 1.940 277 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 277 A C 2.419 179.922 177.584 -0.135 0.000 1.176 277 A CA 1.798 53.766 52.037 -0.114 0.000 0.631 277 A CB -0.479 18.312 19.000 -0.349 0.000 0.814 277 A HN 0.365 nan 8.150 nan 0.000 0.446 278 K N -1.720 118.524 120.400 -0.260 0.000 2.103 278 K HA -0.205 4.115 4.320 -0.001 0.000 0.207 278 K C 1.553 177.863 176.600 -0.484 0.000 1.048 278 K CA 1.974 58.011 56.287 -0.417 0.000 0.930 278 K CB -0.280 31.837 32.500 -0.638 0.000 0.716 278 K HN 0.587 nan 8.250 nan 0.000 0.444 279 Y N -0.057 120.165 120.300 -0.130 0.000 2.476 279 Y HA 0.090 4.640 4.550 -0.001 0.000 0.283 279 Y C 1.790 177.677 175.900 -0.022 0.000 1.109 279 Y CA 0.283 58.335 58.100 -0.080 0.000 1.246 279 Y CB 0.212 38.608 38.460 -0.108 0.000 1.068 279 Y HN -0.053 nan 8.280 nan 0.000 0.552 280 L N -0.701 120.587 121.223 0.108 0.000 2.162 280 L HA -0.017 4.323 4.340 -0.001 0.000 0.205 280 L C 0.535 177.440 176.870 0.057 0.000 1.086 280 L CA 0.467 55.361 54.840 0.091 0.000 0.778 280 L CB -0.227 41.887 42.059 0.092 0.000 0.928 280 L HN 0.122 nan 8.230 nan 0.000 0.446 281 N N 0.000 118.719 118.700 0.032 0.000 1.763 281 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 281 N CA 0.000 53.068 53.050 0.029 0.000 0.885 281 N CB 0.000 38.516 38.487 0.048 0.000 1.341 281 N HN 0.000 nan 8.380 nan 0.000 0.667