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 2bbd_1_D DATA FIRST_RESID 2 DATA SEQUENCE GEIYTETLQQ TYAWTAGTNI PIKIPRNNFI RKIRVQLIGS ISNSGTAAVT DATA SEQUENCE LPSAPFPYNL VQTFNLSYEG SKTLYSVSGT GLGILXYYTT KGQNPAYPAP DATA SEQUENCE GTSVPASGSV NLNVXWEFDL ARFPATXVQN IILSILTGQA PSGVSINASF DATA SEQUENCE YITITYERVT AQEILSEGGL GADGEXPLAT VLPKVIEIPT FNVPASSAPI DATA SEQUENCE HVAYLQPGQI YKRQLVYVIN STSGINNTDP TEYELKIVRG VPTDKIKVSW DATA SEQUENCE AALQAENQAE YQVAPYSGAS AIIDFRKYFN GDLDLTHAPS DSIEYDLALQ DATA SEQUENCE NQDNVYSLYV SYVLPYYDQL AAL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.926 174.900 0.044 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 E N -0.202 120.039 120.200 0.068 0.000 2.344 3 E HA 0.361 4.711 4.350 0.000 0.000 0.270 3 E C -0.256 176.474 176.600 0.217 0.000 1.021 3 E CA -0.193 56.276 56.400 0.116 0.000 0.887 3 E CB 0.429 30.184 29.700 0.091 0.000 0.997 3 E HN 0.294 nan 8.360 nan 0.000 0.429 4 I N 5.947 126.631 120.570 0.191 0.000 2.359 4 I HA 0.294 4.464 4.170 0.000 0.000 0.294 4 I C -0.775 175.501 176.117 0.265 0.000 0.987 4 I CA -0.725 60.683 61.300 0.181 0.000 1.225 4 I CB 0.579 38.635 38.000 0.094 0.000 1.366 4 I HN 0.501 nan 8.210 nan 0.000 0.466 5 Y N 3.035 123.404 120.300 0.115 0.000 2.624 5 Y HA 0.696 5.246 4.550 0.000 0.000 0.334 5 Y C -0.715 175.279 175.900 0.157 0.000 1.155 5 Y CA -1.312 56.856 58.100 0.114 0.000 1.046 5 Y CB 1.135 39.656 38.460 0.101 0.000 1.316 5 Y HN 0.528 nan 8.280 nan 0.000 0.457 6 T N -0.494 114.130 114.554 0.117 0.000 2.908 6 T HA 0.811 5.161 4.350 0.000 0.000 0.290 6 T C -1.181 173.632 174.700 0.189 0.000 1.034 6 T CA -0.624 61.503 62.100 0.046 0.000 1.010 6 T CB 2.233 71.111 68.868 0.017 0.000 1.068 6 T HN 0.814 nan 8.240 nan 0.000 0.481 7 E N 0.930 121.236 120.200 0.177 0.000 2.340 7 E HA 0.467 4.817 4.350 0.000 0.000 0.273 7 E C -1.098 175.596 176.600 0.156 0.000 0.891 7 E CA -1.069 55.462 56.400 0.218 0.000 0.757 7 E CB 2.416 32.312 29.700 0.327 0.000 1.231 7 E HN 0.667 nan 8.360 nan 0.000 0.439 8 T N 2.320 116.964 114.554 0.150 0.000 2.795 8 T HA 0.350 4.700 4.350 0.000 0.000 0.282 8 T C 0.259 175.050 174.700 0.152 0.000 0.980 8 T CA -0.637 61.552 62.100 0.149 0.000 1.012 8 T CB 0.370 69.332 68.868 0.156 0.000 0.936 8 T HN 0.199 nan 8.240 nan 0.000 0.457 9 L N 3.274 124.587 121.223 0.150 0.000 2.426 9 L HA 0.180 4.520 4.340 0.000 0.000 0.271 9 L C 1.982 178.912 176.870 0.100 0.000 1.169 9 L CA -0.290 54.629 54.840 0.131 0.000 0.836 9 L CB 0.431 42.573 42.059 0.138 0.000 1.112 9 L HN 0.749 nan 8.230 nan 0.000 0.465 10 Q N 1.071 120.913 119.800 0.070 0.000 2.119 10 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 10 Q C 0.652 176.635 176.000 -0.029 0.000 0.972 10 Q CA 1.039 56.864 55.803 0.036 0.000 0.847 10 Q CB 0.139 28.896 28.738 0.031 0.000 0.903 10 Q HN 0.562 nan 8.270 nan 0.000 0.433 11 Q N 1.680 121.446 119.800 -0.057 0.000 2.296 11 Q HA 0.055 4.395 4.340 0.000 0.000 0.262 11 Q C -0.772 175.015 176.000 -0.355 0.000 0.981 11 Q CA -0.103 55.578 55.803 -0.204 0.000 0.905 11 Q CB 0.796 29.419 28.738 -0.192 0.000 1.186 11 Q HN 0.086 nan 8.270 nan 0.000 0.399 12 T N 0.924 115.183 114.554 -0.491 0.000 2.940 12 T HA 0.525 4.875 4.350 0.000 0.000 0.288 12 T C -0.991 173.284 174.700 -0.709 0.000 1.033 12 T CA -0.611 61.175 62.100 -0.523 0.000 1.033 12 T CB 0.776 69.313 68.868 -0.552 0.000 1.079 12 T HN 0.454 nan 8.240 nan 0.000 0.496 13 Y N 0.305 120.612 120.300 0.011 0.000 2.331 13 Y HA 0.617 5.167 4.550 0.000 0.000 0.334 13 Y C 0.608 176.635 175.900 0.211 0.000 0.960 13 Y CA -1.231 56.940 58.100 0.118 0.000 1.130 13 Y CB 1.399 39.949 38.460 0.149 0.000 1.164 13 Y HN 1.065 nan 8.280 nan 0.000 0.458 14 A N 3.021 125.976 122.820 0.226 0.000 2.462 14 A HA 0.110 4.430 4.320 0.000 0.000 0.243 14 A C -0.871 176.906 177.584 0.322 0.000 1.076 14 A CA -0.336 51.831 52.037 0.217 0.000 0.773 14 A CB 0.216 19.297 19.000 0.135 0.000 1.010 14 A HN 0.911 nan 8.150 nan 0.000 0.493 15 W N 3.073 124.441 121.300 0.114 0.000 2.322 15 W HA 0.480 5.140 4.660 0.000 0.000 0.307 15 W C 0.084 176.669 176.519 0.111 0.000 1.220 15 W CA 0.575 58.002 57.345 0.137 0.000 1.210 15 W CB 1.028 30.470 29.460 -0.030 0.000 1.223 15 W HN 0.829 nan 8.180 nan 0.000 0.511 16 T N 3.229 117.551 114.554 -0.386 0.000 2.893 16 T HA 0.730 5.080 4.350 0.000 0.000 0.293 16 T C -0.115 173.942 174.700 -1.072 0.000 1.027 16 T CA -1.000 60.869 62.100 -0.386 0.000 0.988 16 T CB 1.330 70.104 68.868 -0.155 0.000 1.043 16 T HN 0.710 nan 8.240 nan 0.000 0.461 17 A N 1.188 123.524 122.820 -0.807 0.000 2.466 17 A HA 0.578 4.898 4.320 0.000 0.000 0.238 17 A C 1.577 178.940 177.584 -0.370 0.000 1.074 17 A CA 0.160 51.815 52.037 -0.637 0.000 0.774 17 A CB -1.150 17.819 19.000 -0.051 0.000 1.015 17 A HN 2.447 nan 8.150 nan 0.000 0.498 18 G N 1.555 110.200 108.800 -0.257 0.000 2.424 18 G HA2 -0.109 3.851 3.960 0.000 0.000 0.294 18 G HA3 -0.109 3.851 3.960 0.000 0.000 0.294 18 G C 0.253 175.048 174.900 -0.175 0.000 0.939 18 G CA 0.868 45.873 45.100 -0.159 0.000 1.143 18 G HN 1.200 nan 8.290 nan 0.000 0.507 19 T N -0.524 113.884 114.554 -0.243 0.000 2.861 19 T HA 0.444 4.794 4.350 0.000 0.000 0.287 19 T C -0.076 174.509 174.700 -0.191 0.000 1.003 19 T CA -0.665 61.316 62.100 -0.197 0.000 0.977 19 T CB 1.668 70.407 68.868 -0.215 0.000 0.996 19 T HN 0.416 nan 8.240 nan 0.000 0.448 20 N N 2.593 121.204 118.700 -0.147 0.000 2.426 20 N HA 0.391 5.131 4.740 0.000 0.000 0.257 20 N C -0.889 174.528 175.510 -0.155 0.000 1.002 20 N CA -0.454 52.503 53.050 -0.155 0.000 0.942 20 N CB 0.259 38.674 38.487 -0.119 0.000 1.112 20 N HN 0.510 nan 8.380 nan 0.000 0.499 21 I N 5.485 125.929 120.570 -0.211 0.000 2.337 21 I HA 0.318 4.488 4.170 0.000 0.000 0.285 21 I C -2.043 173.902 176.117 -0.287 0.000 1.041 21 I CA -2.054 59.112 61.300 -0.223 0.000 1.199 21 I CB 1.405 39.245 38.000 -0.267 0.000 1.370 21 I HN 0.378 nan 8.210 nan 0.000 0.470 22 P HA 0.290 nan 4.420 nan 0.000 0.281 22 P C -0.557 176.587 177.300 -0.261 0.000 1.286 22 P CA 0.047 63.027 63.100 -0.199 0.000 0.772 22 P CB 0.896 32.528 31.700 -0.113 0.000 0.862 23 I N 4.183 124.547 120.570 -0.343 0.000 2.339 23 I HA 0.265 4.435 4.170 0.000 0.000 0.290 23 I C 0.812 176.821 176.117 -0.179 0.000 0.994 23 I CA -0.827 60.242 61.300 -0.384 0.000 1.191 23 I CB 1.552 39.188 38.000 -0.606 0.000 1.343 23 I HN 0.049 nan 8.210 nan 0.000 0.458 24 K N 6.624 126.986 120.400 -0.063 0.000 2.312 24 K HA 0.375 4.695 4.320 0.000 0.000 0.287 24 K C -0.577 176.024 176.600 0.001 0.000 1.062 24 K CA -0.529 55.749 56.287 -0.015 0.000 0.934 24 K CB 1.039 33.557 32.500 0.029 0.000 1.027 24 K HN 0.391 nan 8.250 nan 0.000 0.478 25 I N 5.698 126.258 120.570 -0.017 0.000 2.325 25 I HA 0.189 4.359 4.170 0.000 0.000 0.291 25 I C -2.041 174.115 176.117 0.066 0.000 1.019 25 I CA -3.087 58.211 61.300 -0.004 0.000 1.302 25 I CB 0.370 38.329 38.000 -0.068 0.000 1.401 25 I HN 0.295 nan 8.210 nan 0.000 0.485 26 P HA 0.279 nan 4.420 nan 0.000 0.271 26 P C -0.345 177.095 177.300 0.233 0.000 1.216 26 P CA -0.352 62.848 63.100 0.167 0.000 0.776 26 P CB 0.469 32.289 31.700 0.200 0.000 0.881 27 R N 2.346 122.951 120.500 0.176 0.000 3.760 27 R HA 0.216 4.556 4.340 0.000 0.000 0.310 27 R C 0.586 176.966 176.300 0.133 0.000 1.414 27 R CA -0.239 55.975 56.100 0.189 0.000 1.410 27 R CB -0.287 30.089 30.300 0.126 0.000 1.459 27 R HN 0.375 nan 8.270 nan 0.000 0.663 28 N N 0.763 119.496 118.700 0.055 0.000 2.396 28 N HA -0.063 4.677 4.740 0.000 0.000 0.180 28 N C -0.057 175.393 175.510 -0.100 0.000 1.028 28 N CA 0.925 53.895 53.050 -0.134 0.000 0.893 28 N CB 0.144 38.399 38.487 -0.386 0.000 0.967 28 N HN 0.412 nan 8.380 nan 0.000 0.440 29 N N -2.237 116.477 118.700 0.023 0.000 3.387 29 N HA 0.215 4.955 4.740 0.000 0.000 0.294 29 N C -1.393 174.406 175.510 0.481 0.000 1.519 29 N CA -0.703 52.480 53.050 0.221 0.000 0.875 29 N CB 0.880 39.459 38.487 0.153 0.000 1.657 29 N HN -0.210 nan 8.380 nan 0.000 0.527 30 F N 1.121 121.172 119.950 0.168 0.000 2.490 30 F HA 0.332 4.859 4.527 0.000 0.000 0.336 30 F C 0.306 176.231 175.800 0.208 0.000 1.178 30 F CA 0.006 58.093 58.000 0.145 0.000 1.301 30 F CB 0.485 39.532 39.000 0.078 0.000 1.175 30 F HN 0.079 nan 8.300 nan 0.000 0.593 31 I N 3.304 124.028 120.570 0.257 0.000 2.436 31 I HA 0.275 4.445 4.170 0.000 0.000 0.289 31 I C 0.477 176.637 176.117 0.071 0.000 1.010 31 I CA -0.766 60.582 61.300 0.080 0.000 1.098 31 I CB 1.946 39.936 38.000 -0.017 0.000 1.266 31 I HN 0.610 nan 8.210 nan 0.000 0.434 32 R N 4.377 124.881 120.500 0.007 0.000 2.128 32 R HA 0.160 4.500 4.340 0.000 0.000 0.211 32 R C 0.049 176.343 176.300 -0.009 0.000 1.067 32 R CA 0.630 56.744 56.100 0.024 0.000 1.010 32 R CB 0.028 30.338 30.300 0.015 0.000 0.922 32 R HN 0.661 nan 8.270 nan 0.000 0.457 33 K N -0.387 119.972 120.400 -0.069 0.000 2.625 33 K HA 0.407 4.727 4.320 0.000 0.000 0.284 33 K C -1.357 175.175 176.600 -0.113 0.000 0.984 33 K CA -0.651 55.599 56.287 -0.062 0.000 0.865 33 K CB 1.204 33.692 32.500 -0.021 0.000 1.468 33 K HN -0.150 nan 8.250 nan 0.000 0.407 34 I N 1.530 122.054 120.570 -0.077 0.000 2.433 34 I HA 0.457 4.627 4.170 0.000 0.000 0.292 34 I C -0.483 175.668 176.117 0.056 0.000 1.001 34 I CA -0.925 60.318 61.300 -0.094 0.000 1.119 34 I CB 2.013 39.864 38.000 -0.248 0.000 1.289 34 I HN 0.579 nan 8.210 nan 0.000 0.438 35 R N 5.569 126.099 120.500 0.051 0.000 2.514 35 R HA 0.775 5.115 4.340 0.000 0.000 0.301 35 R C -1.893 174.519 176.300 0.187 0.000 0.962 35 R CA -0.477 55.700 56.100 0.127 0.000 0.882 35 R CB 1.995 32.349 30.300 0.090 0.000 1.143 35 R HN 0.463 nan 8.270 nan 0.000 0.452 36 V N 4.638 124.730 119.914 0.296 0.000 2.483 36 V HA 0.317 4.437 4.120 0.000 0.000 0.297 36 V C -0.851 175.585 176.094 0.569 0.000 1.027 36 V CA -0.719 61.834 62.300 0.421 0.000 0.855 36 V CB 1.770 33.842 31.823 0.414 0.000 0.995 36 V HN 0.802 nan 8.190 nan 0.000 0.424 37 Q N 3.949 124.073 119.800 0.539 0.000 2.325 37 Q HA 0.547 4.887 4.340 0.000 0.000 0.270 37 Q C -1.123 175.179 176.000 0.503 0.000 1.020 37 Q CA -0.827 55.243 55.803 0.445 0.000 0.785 37 Q CB 2.887 31.771 28.738 0.243 0.000 1.259 37 Q HN 0.587 nan 8.270 nan 0.000 0.452 38 L N 4.935 126.405 121.223 0.412 0.000 2.268 38 L HA 0.476 4.816 4.340 0.000 0.000 0.289 38 L C -1.396 175.506 176.870 0.053 0.000 1.064 38 L CA 0.151 55.066 54.840 0.125 0.000 0.824 38 L CB 0.233 42.365 42.059 0.123 0.000 1.202 38 L HN 0.560 nan 8.230 nan 0.000 0.433 39 I N 5.004 125.633 120.570 0.098 0.000 2.509 39 I HA 0.845 5.015 4.170 0.000 0.000 0.293 39 I C 0.582 176.725 176.117 0.044 0.000 1.020 39 I CA -0.245 61.066 61.300 0.018 0.000 1.088 39 I CB 1.805 39.730 38.000 -0.125 0.000 1.267 39 I HN 0.731 nan 8.210 nan 0.000 0.430 40 G N 3.834 112.622 108.800 -0.020 0.000 2.579 40 G HA2 0.344 4.304 3.960 0.000 0.000 0.080 40 G HA3 0.344 4.304 3.960 0.000 0.000 0.080 40 G C -1.131 173.745 174.900 -0.040 0.000 1.040 40 G CA 0.266 45.360 45.100 -0.010 0.000 1.118 40 G HN 0.839 nan 8.290 nan 0.000 0.485 41 S N -1.183 114.489 115.700 -0.045 0.000 2.615 41 S HA 0.763 5.233 4.470 0.000 0.000 0.269 41 S C -1.453 173.112 174.600 -0.057 0.000 1.161 41 S CA -0.772 57.401 58.200 -0.045 0.000 0.817 41 S CB 1.716 64.899 63.200 -0.029 0.000 1.131 41 S HN 1.008 nan 8.310 nan 0.000 0.467 42 I N 2.534 123.080 120.570 -0.041 0.000 2.410 42 I HA 0.459 4.629 4.170 0.000 0.000 0.286 42 I C -0.061 176.041 176.117 -0.026 0.000 1.009 42 I CA -0.483 60.793 61.300 -0.041 0.000 1.111 42 I CB 2.009 40.000 38.000 -0.015 0.000 1.262 42 I HN 0.865 nan 8.210 nan 0.000 0.443 43 S N 4.212 119.899 115.700 -0.022 0.000 2.638 43 S HA 0.569 5.039 4.470 0.000 0.000 0.298 43 S C -0.641 173.951 174.600 -0.014 0.000 1.111 43 S CA -0.811 57.381 58.200 -0.014 0.000 1.027 43 S CB 2.276 65.473 63.200 -0.006 0.000 1.064 43 S HN 0.596 nan 8.310 nan 0.000 0.525 44 N N 0.111 118.803 118.700 -0.013 0.000 2.491 44 N HA 0.317 5.057 4.740 0.000 0.000 0.274 44 N C 0.090 175.595 175.510 -0.008 0.000 1.023 44 N CA -0.455 52.587 53.050 -0.013 0.000 0.902 44 N CB 1.837 40.311 38.487 -0.021 0.000 1.267 44 N HN 0.664 nan 8.380 nan 0.000 0.503 45 S N 0.922 116.620 115.700 -0.003 0.000 2.556 45 S HA 0.290 4.760 4.470 0.000 0.000 0.216 45 S C 1.034 175.633 174.600 -0.001 0.000 0.970 45 S CA -0.241 57.959 58.200 0.000 0.000 0.912 45 S CB -0.221 62.982 63.200 0.005 0.000 0.790 45 S HN 0.517 nan 8.310 nan 0.000 0.504 46 G N 1.562 110.359 108.800 -0.004 0.000 2.611 46 G HA2 0.354 4.314 3.960 0.000 0.000 0.273 46 G HA3 0.354 4.314 3.960 0.000 0.000 0.273 46 G C 0.900 175.797 174.900 -0.006 0.000 1.305 46 G CA 0.246 45.343 45.100 -0.005 0.000 1.010 46 G HN 0.411 nan 8.290 nan 0.000 0.509 47 T N -3.437 111.113 114.554 -0.006 0.000 3.037 47 T HA 0.501 4.851 4.350 0.000 0.000 0.252 47 T C 0.887 175.581 174.700 -0.009 0.000 1.073 47 T CA 0.811 62.907 62.100 -0.007 0.000 1.091 47 T CB 0.160 69.025 68.868 -0.005 0.000 0.935 47 T HN 0.860 nan 8.240 nan 0.000 0.488 48 A N 0.996 123.810 122.820 -0.011 0.000 2.337 48 A HA 0.887 5.207 4.320 0.000 0.000 0.331 48 A C 0.348 177.921 177.584 -0.018 0.000 1.137 48 A CA -0.651 51.378 52.037 -0.014 0.000 0.807 48 A CB 0.937 19.929 19.000 -0.014 0.000 1.250 48 A HN 0.665 nan 8.150 nan 0.000 0.468 49 A N 0.213 123.021 122.820 -0.021 0.000 2.425 49 A HA 0.502 4.822 4.320 0.000 0.000 0.242 49 A C 0.127 177.691 177.584 -0.033 0.000 1.077 49 A CA 0.188 52.209 52.037 -0.026 0.000 0.781 49 A CB 0.216 19.201 19.000 -0.026 0.000 1.020 49 A HN 2.060 nan 8.150 nan 0.000 0.494 50 V N 1.785 121.673 119.914 -0.043 0.000 2.540 50 V HA 0.610 4.730 4.120 0.000 0.000 0.302 50 V C -0.051 175.997 176.094 -0.077 0.000 1.035 50 V CA -0.281 61.986 62.300 -0.056 0.000 0.873 50 V CB 1.991 33.780 31.823 -0.057 0.000 0.992 50 V HN 0.916 nan 8.190 nan 0.000 0.428 51 T N 8.363 122.865 114.554 -0.086 0.000 2.728 51 T HA 0.474 4.824 4.350 0.000 0.000 0.296 51 T C 0.090 174.687 174.700 -0.173 0.000 0.940 51 T CA -0.067 61.968 62.100 -0.109 0.000 1.013 51 T CB 0.424 69.240 68.868 -0.085 0.000 0.912 51 T HN 0.594 nan 8.240 nan 0.000 0.484 52 L N 6.225 127.299 121.223 -0.249 0.000 2.483 52 L HA 0.245 4.585 4.340 0.000 0.000 0.275 52 L C -1.368 175.229 176.870 -0.455 0.000 1.220 52 L CA -1.729 52.827 54.840 -0.473 0.000 0.833 52 L CB 0.012 41.649 42.059 -0.704 0.000 1.102 52 L HN 0.381 nan 8.230 nan 0.000 0.490 53 P HA 0.042 nan 4.420 nan 0.000 0.271 53 P C -0.569 176.629 177.300 -0.169 0.000 1.244 53 P CA -0.440 62.495 63.100 -0.276 0.000 0.793 53 P CB 0.653 32.249 31.700 -0.173 0.000 0.984 54 S N -0.166 115.510 115.700 -0.040 0.000 2.652 54 S HA 0.526 4.996 4.470 0.000 0.000 0.267 54 S C 0.441 175.100 174.600 0.097 0.000 1.201 54 S CA -0.573 57.633 58.200 0.011 0.000 0.996 54 S CB -0.288 62.908 63.200 -0.006 0.000 1.054 54 S HN 0.689 nan 8.310 nan 0.000 0.561 55 A N 1.739 124.595 122.820 0.059 0.000 2.555 55 A HA 0.348 4.668 4.320 0.000 0.000 0.233 55 A C -1.120 176.558 177.584 0.156 0.000 1.060 55 A CA -0.901 51.202 52.037 0.110 0.000 0.759 55 A CB -0.601 18.376 19.000 -0.038 0.000 0.995 55 A HN 0.782 nan 8.150 nan 0.000 0.506 56 P HA 0.028 nan 4.420 nan 0.000 0.256 56 P C -0.014 177.429 177.300 0.238 0.000 1.335 56 P CA -0.020 63.234 63.100 0.257 0.000 0.808 56 P CB -0.299 31.497 31.700 0.160 0.000 1.305 57 F N 3.830 123.820 119.950 0.067 0.000 2.506 57 F HA 0.202 4.729 4.527 0.000 0.000 0.351 57 F C -1.353 174.397 175.800 -0.084 0.000 1.136 57 F CA -2.094 55.912 58.000 0.011 0.000 1.298 57 F CB 0.610 39.601 39.000 -0.015 0.000 1.145 57 F HN -0.166 nan 8.300 nan 0.000 0.593 58 P HA -0.035 nan 4.420 nan 0.000 0.261 58 P C 0.691 177.661 177.300 -0.550 0.000 1.268 58 P CA 0.770 62.948 63.100 -1.537 0.000 0.833 58 P CB -0.133 30.603 31.700 -1.606 0.000 1.231 59 Y N 2.560 122.761 120.300 -0.165 0.000 2.274 59 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 59 Y C 2.163 178.240 175.900 0.295 0.000 1.145 59 Y CA 1.542 59.730 58.100 0.146 0.000 1.203 59 Y CB -1.459 37.060 38.460 0.099 0.000 0.984 59 Y HN 0.149 nan 8.280 nan 0.000 0.533 60 N N 0.539 119.413 118.700 0.291 0.000 2.515 60 N HA -0.085 4.655 4.740 0.000 0.000 0.191 60 N C 0.971 176.632 175.510 0.252 0.000 1.182 60 N CA 0.568 53.764 53.050 0.244 0.000 0.879 60 N CB -0.898 37.707 38.487 0.198 0.000 0.984 60 N HN 0.397 nan 8.380 nan 0.000 0.453 61 L N -0.430 120.956 121.223 0.272 0.000 2.465 61 L HA 0.133 4.473 4.340 0.000 0.000 0.224 61 L C 0.076 177.243 176.870 0.495 0.000 1.145 61 L CA 0.237 55.279 54.840 0.337 0.000 0.834 61 L CB 0.161 42.300 42.059 0.134 0.000 0.944 61 L HN 0.010 nan 8.230 nan 0.000 0.451 62 V N -0.519 119.582 119.914 0.312 0.000 2.448 62 V HA 0.087 4.207 4.120 0.000 0.000 0.295 62 V C 0.744 176.790 176.094 -0.079 0.000 1.025 62 V CA -0.352 61.945 62.300 -0.005 0.000 0.859 62 V CB 1.916 33.398 31.823 -0.568 0.000 0.988 62 V HN 0.152 nan 8.190 nan 0.000 0.431 63 Q N 3.278 123.008 119.800 -0.116 0.000 2.061 63 Q HA 0.034 4.374 4.340 0.000 0.000 0.195 63 Q C 0.649 176.564 176.000 -0.141 0.000 0.967 63 Q CA 1.485 57.245 55.803 -0.072 0.000 0.829 63 Q CB 0.531 29.243 28.738 -0.043 0.000 0.900 63 Q HN 0.898 nan 8.270 nan 0.000 0.450 64 T N -2.491 111.902 114.554 -0.269 0.000 2.932 64 T HA 0.541 4.891 4.350 0.000 0.000 0.318 64 T C -1.115 173.359 174.700 -0.378 0.000 1.265 64 T CA -0.856 61.108 62.100 -0.227 0.000 1.036 64 T CB 1.006 69.830 68.868 -0.073 0.000 1.209 64 T HN 0.039 nan 8.240 nan 0.000 0.484 65 F N 1.759 121.671 119.950 -0.063 0.000 2.458 65 F HA 0.661 5.188 4.527 0.000 0.000 0.336 65 F C 0.360 176.158 175.800 -0.002 0.000 1.114 65 F CA -0.846 57.117 58.000 -0.061 0.000 0.987 65 F CB 2.063 41.116 39.000 0.088 0.000 1.130 65 F HN 0.793 nan 8.300 nan 0.000 0.458 66 N N 3.214 121.983 118.700 0.115 0.000 2.448 66 N HA 0.522 5.262 4.740 0.000 0.000 0.279 66 N C -2.109 173.386 175.510 -0.026 0.000 1.025 66 N CA -0.499 52.588 53.050 0.062 0.000 0.898 66 N CB 1.107 39.598 38.487 0.006 0.000 1.303 66 N HN 0.522 nan 8.380 nan 0.000 0.495 67 L N 2.907 124.132 121.223 0.004 0.000 2.298 67 L HA 0.685 5.025 4.340 0.000 0.000 0.284 67 L C -1.007 175.860 176.870 -0.005 0.000 1.013 67 L CA 0.097 54.877 54.840 -0.099 0.000 0.824 67 L CB 1.086 43.040 42.059 -0.175 0.000 1.221 67 L HN 0.539 nan 8.230 nan 0.000 0.418 68 S N 3.086 118.775 115.700 -0.018 0.000 2.638 68 S HA 0.813 5.283 4.470 0.000 0.000 0.274 68 S C -1.692 172.984 174.600 0.126 0.000 1.157 68 S CA -0.418 57.804 58.200 0.037 0.000 0.826 68 S CB 1.802 64.981 63.200 -0.036 0.000 1.139 68 S HN 0.547 nan 8.310 nan 0.000 0.474 69 Y N -1.018 119.264 120.300 -0.030 0.000 2.597 69 Y HA 0.706 5.256 4.550 0.000 0.000 0.340 69 Y C -0.199 175.720 175.900 0.031 0.000 1.097 69 Y CA -1.358 56.751 58.100 0.015 0.000 1.037 69 Y CB 0.232 38.749 38.460 0.095 0.000 1.305 69 Y HN 0.769 nan 8.280 nan 0.000 0.463 70 E N 1.400 121.652 120.200 0.086 0.000 2.440 70 E HA -0.252 4.098 4.350 0.000 0.000 0.246 70 E C 1.291 177.841 176.600 -0.083 0.000 1.165 70 E CA 1.192 57.590 56.400 -0.003 0.000 0.726 70 E CB -1.381 28.313 29.700 -0.011 0.000 1.271 70 E HN 1.443 nan 8.360 nan 0.000 0.397 71 G N -0.582 108.180 108.800 -0.062 0.000 2.934 71 G HA2 -0.509 3.451 3.960 0.000 0.000 0.231 71 G HA3 -0.509 3.451 3.960 0.000 0.000 0.231 71 G C 1.001 175.841 174.900 -0.100 0.000 1.235 71 G CA 1.372 46.431 45.100 -0.067 0.000 0.812 71 G HN 0.982 nan 8.290 nan 0.000 0.521 72 S N -0.258 115.356 115.700 -0.144 0.000 2.526 72 S HA 0.421 4.891 4.470 0.000 0.000 0.220 72 S C 0.634 175.114 174.600 -0.199 0.000 1.017 72 S CA 0.551 58.666 58.200 -0.141 0.000 0.930 72 S CB 0.520 63.656 63.200 -0.106 0.000 0.856 72 S HN 0.587 nan 8.310 nan 0.000 0.497 73 K N 2.454 122.634 120.400 -0.367 0.000 2.248 73 K HA 0.409 4.729 4.320 0.000 0.000 0.281 73 K C -0.948 175.482 176.600 -0.284 0.000 1.054 73 K CA -0.034 55.991 56.287 -0.437 0.000 0.903 73 K CB 1.157 33.122 32.500 -0.890 0.000 1.077 73 K HN 0.066 nan 8.250 nan 0.000 0.474 74 T N 3.944 118.437 114.554 -0.102 0.000 2.749 74 T HA 0.238 4.588 4.350 0.000 0.000 0.287 74 T C 1.300 176.032 174.700 0.053 0.000 0.970 74 T CA -0.510 61.586 62.100 -0.006 0.000 0.980 74 T CB 0.765 69.629 68.868 -0.007 0.000 0.924 74 T HN 0.412 nan 8.240 nan 0.000 0.456 75 L N 2.123 123.411 121.223 0.108 0.000 2.221 75 L HA 0.311 4.651 4.340 0.000 0.000 0.202 75 L C -0.248 176.656 176.870 0.058 0.000 1.074 75 L CA 0.673 55.576 54.840 0.105 0.000 0.795 75 L CB 0.160 42.294 42.059 0.124 0.000 0.960 75 L HN 0.590 nan 8.230 nan 0.000 0.458 76 Y N -1.482 118.844 120.300 0.043 0.000 2.457 76 Y HA 0.379 4.929 4.550 0.000 0.000 0.343 76 Y C -0.278 175.680 175.900 0.096 0.000 0.994 76 Y CA -0.638 57.524 58.100 0.103 0.000 1.031 76 Y CB 2.283 40.877 38.460 0.223 0.000 1.246 76 Y HN -0.319 nan 8.280 nan 0.000 0.449 77 S N 3.372 119.215 115.700 0.239 0.000 2.461 77 S HA 0.648 5.118 4.470 0.000 0.000 0.216 77 S C -1.697 173.018 174.600 0.192 0.000 1.201 77 S CA -0.474 57.833 58.200 0.178 0.000 1.171 77 S CB -0.200 63.064 63.200 0.106 0.000 1.169 77 S HN 0.675 nan 8.310 nan 0.000 0.456 78 V N 1.773 121.832 119.914 0.241 0.000 3.114 78 V HA 0.895 5.015 4.120 0.000 0.000 0.308 78 V C 0.076 176.286 176.094 0.193 0.000 1.168 78 V CA -0.816 61.617 62.300 0.221 0.000 1.015 78 V CB 1.424 33.399 31.823 0.253 0.000 1.050 78 V HN 0.790 nan 8.190 nan 0.000 0.433 79 S N 1.544 117.335 115.700 0.152 0.000 2.614 79 S HA 0.514 4.984 4.470 0.000 0.000 0.265 79 S C 1.340 176.010 174.600 0.116 0.000 1.303 79 S CA 0.155 58.409 58.200 0.090 0.000 1.000 79 S CB 1.039 64.289 63.200 0.085 0.000 0.935 79 S HN 1.897 nan 8.310 nan 0.000 0.551 80 G N 0.370 109.183 108.800 0.023 0.000 2.443 80 G HA2 -0.073 3.887 3.960 0.000 0.000 0.219 80 G HA3 -0.073 3.887 3.960 0.000 0.000 0.219 80 G C 1.169 176.296 174.900 0.379 0.000 1.131 80 G CA 0.986 46.173 45.100 0.144 0.000 0.775 80 G HN 0.720 nan 8.290 nan 0.000 0.547 81 T N 0.849 115.511 114.554 0.181 0.000 2.701 81 T HA -0.009 4.341 4.350 0.000 0.000 0.263 81 T C 2.540 177.132 174.700 -0.180 0.000 1.040 81 T CA 1.450 63.569 62.100 0.031 0.000 1.147 81 T CB -0.615 68.237 68.868 -0.026 0.000 0.865 81 T HN 0.321 nan 8.240 nan 0.000 0.426 82 G N 1.410 110.183 108.800 -0.045 0.000 2.446 82 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 82 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 82 G C 1.529 176.387 174.900 -0.070 0.000 1.168 82 G CA 0.810 45.903 45.100 -0.013 0.000 0.771 82 G HN 0.399 nan 8.290 nan 0.000 0.551 83 L N 1.554 122.793 121.223 0.026 0.000 2.141 83 L HA 0.187 4.527 4.340 0.000 0.000 0.209 83 L C 2.758 179.557 176.870 -0.119 0.000 1.094 83 L CA 2.078 56.924 54.840 0.010 0.000 0.763 83 L CB -0.827 41.267 42.059 0.058 0.000 0.908 83 L HN 0.170 nan 8.230 nan 0.000 0.437 84 G N -0.444 108.181 108.800 -0.292 0.000 2.402 84 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 84 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 84 G C 1.624 175.805 174.900 -1.198 0.000 1.162 84 G CA 0.980 45.270 45.100 -1.349 0.000 0.777 84 G HN 0.451 nan 8.290 nan 0.000 0.539 85 I N 0.283 120.342 120.570 -0.851 0.000 2.286 85 I HA 0.004 4.174 4.170 0.000 0.000 0.248 85 I C 1.771 177.745 176.117 -0.238 0.000 1.115 85 I CA 0.016 60.889 61.300 -0.713 0.000 1.392 85 I CB -0.160 37.345 38.000 -0.825 0.000 1.065 85 I HN 0.106 nan 8.210 nan 0.000 0.418 89 Y N 1.097 121.290 120.300 -0.179 0.000 2.242 89 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 89 Y C 2.513 178.179 175.900 -0.390 0.000 1.137 89 Y CA 2.419 60.279 58.100 -0.400 0.000 1.181 89 Y CB -0.646 37.454 38.460 -0.600 0.000 0.989 89 Y HN 0.197 nan 8.280 nan 0.000 0.527 90 T N -1.073 113.406 114.554 -0.125 0.000 3.007 90 T HA -0.092 4.258 4.350 0.000 0.000 0.270 90 T C 1.447 176.146 174.700 -0.002 0.000 1.107 90 T CA 1.707 63.793 62.100 -0.023 0.000 1.118 90 T CB -0.340 68.506 68.868 -0.035 0.000 0.889 90 T HN 0.511 nan 8.240 nan 0.000 0.506 91 T N -1.238 113.270 114.554 -0.077 0.000 3.182 91 T HA 0.329 4.679 4.350 0.000 0.000 0.277 91 T C 0.429 175.062 174.700 -0.111 0.000 1.013 91 T CA -0.461 61.594 62.100 -0.075 0.000 0.900 91 T CB -0.230 68.589 68.868 -0.082 0.000 1.098 91 T HN 0.319 nan 8.240 nan 0.000 0.543 92 K N 0.921 121.246 120.400 -0.125 0.000 3.069 92 K HA -0.188 4.132 4.320 0.000 0.000 0.267 92 K C 1.120 177.550 176.600 -0.284 0.000 1.082 92 K CA 0.407 56.607 56.287 -0.145 0.000 0.782 92 K CB -2.148 30.313 32.500 -0.065 0.000 1.230 92 K HN 0.952 nan 8.250 nan 0.000 0.488 93 G N 0.237 108.728 108.800 -0.515 0.000 2.155 93 G HA2 -0.376 3.584 3.960 0.000 0.000 0.257 93 G HA3 -0.376 3.584 3.960 0.000 0.000 0.257 93 G C 0.518 175.280 174.900 -0.230 0.000 0.983 93 G CA 0.852 45.580 45.100 -0.619 0.000 0.676 93 G HN 0.547 nan 8.290 nan 0.000 0.528 94 Q N -0.614 119.089 119.800 -0.161 0.000 2.425 94 Q HA 0.116 4.456 4.340 0.000 0.000 0.204 94 Q C 1.141 177.106 176.000 -0.059 0.000 0.933 94 Q CA 0.137 55.889 55.803 -0.084 0.000 0.939 94 Q CB 0.216 28.920 28.738 -0.057 0.000 1.044 94 Q HN 0.553 nan 8.270 nan 0.000 0.513 95 N N 2.322 120.985 118.700 -0.062 0.000 2.357 95 N HA -0.016 4.724 4.740 0.000 0.000 0.257 95 N C -2.543 172.933 175.510 -0.057 0.000 1.250 95 N CA -0.867 52.160 53.050 -0.038 0.000 0.862 95 N CB 0.562 39.038 38.487 -0.018 0.000 1.066 95 N HN -0.162 nan 8.380 nan 0.000 0.468 96 P HA 0.134 nan 4.420 nan 0.000 0.262 96 P C -1.311 175.877 177.300 -0.188 0.000 1.199 96 P CA 0.183 63.277 63.100 -0.010 0.000 0.763 96 P CB 0.792 32.546 31.700 0.089 0.000 0.790 97 A N 3.762 126.336 122.820 -0.410 0.000 3.453 97 A HA 0.333 4.653 4.320 0.000 0.000 0.262 97 A C -1.165 176.083 177.584 -0.559 0.000 1.026 97 A CA -0.386 51.311 52.037 -0.567 0.000 0.938 97 A CB -0.326 18.262 19.000 -0.687 0.000 1.246 97 A HN 0.366 nan 8.150 nan 0.000 0.546 98 Y N 1.269 121.412 120.300 -0.262 0.000 2.323 98 Y HA 0.533 5.083 4.550 0.000 0.000 0.331 98 Y C -2.067 173.717 175.900 -0.193 0.000 1.092 98 Y CA -2.351 55.642 58.100 -0.178 0.000 1.150 98 Y CB 1.240 39.625 38.460 -0.124 0.000 1.200 98 Y HN 0.338 nan 8.280 nan 0.000 0.472 99 P HA 0.290 nan 4.420 nan 0.000 0.279 99 P C -0.830 176.495 177.300 0.042 0.000 1.252 99 P CA -0.455 62.711 63.100 0.109 0.000 0.811 99 P CB 1.303 33.101 31.700 0.165 0.000 1.035 100 A N 3.080 125.898 122.820 -0.004 0.000 2.425 100 A HA 0.402 4.722 4.320 0.000 0.000 0.242 100 A C -1.938 175.705 177.584 0.099 0.000 1.077 100 A CA -1.292 50.721 52.037 -0.041 0.000 0.781 100 A CB -1.351 17.602 19.000 -0.079 0.000 1.020 100 A HN 0.454 nan 8.150 nan 0.000 0.494 101 P HA 0.177 nan 4.420 nan 0.000 0.269 101 P C 0.811 178.109 177.300 -0.004 0.000 1.209 101 P CA 1.451 64.639 63.100 0.147 0.000 0.776 101 P CB 0.714 32.474 31.700 0.099 0.000 0.876 102 G N 1.280 110.030 108.800 -0.083 0.000 2.179 102 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 102 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 102 G C 0.304 175.157 174.900 -0.079 0.000 0.977 102 G CA 0.243 45.289 45.100 -0.090 0.000 0.641 102 G HN 0.659 nan 8.290 nan 0.000 0.533 103 T N 1.067 115.581 114.554 -0.067 0.000 2.930 103 T HA 0.455 4.805 4.350 0.000 0.000 0.306 103 T C 0.653 175.313 174.700 -0.068 0.000 1.045 103 T CA 0.910 62.985 62.100 -0.042 0.000 1.134 103 T CB 1.496 70.369 68.868 0.007 0.000 0.961 103 T HN 0.600 nan 8.240 nan 0.000 0.545 104 S N 2.183 117.855 115.700 -0.048 0.000 2.525 104 S HA 0.443 4.913 4.470 0.000 0.000 0.278 104 S C -0.388 174.187 174.600 -0.041 0.000 1.234 104 S CA -0.843 57.327 58.200 -0.051 0.000 1.058 104 S CB 0.334 63.510 63.200 -0.039 0.000 0.983 104 S HN 0.445 nan 8.310 nan 0.000 0.495 105 V N 7.710 127.595 119.914 -0.048 0.000 2.347 105 V HA 0.390 4.510 4.120 0.000 0.000 0.280 105 V C -2.253 173.823 176.094 -0.030 0.000 1.021 105 V CA -2.031 60.248 62.300 -0.037 0.000 0.847 105 V CB 0.952 32.749 31.823 -0.044 0.000 0.990 105 V HN 0.740 nan 8.190 nan 0.000 0.444 106 P HA 0.158 nan 4.420 nan 0.000 0.269 106 P C -0.079 177.210 177.300 -0.018 0.000 1.209 106 P CA 0.073 63.162 63.100 -0.019 0.000 0.776 106 P CB 0.533 32.224 31.700 -0.016 0.000 0.876 107 A N 2.582 125.392 122.820 -0.016 0.000 2.540 107 A HA 0.208 4.528 4.320 0.000 0.000 0.239 107 A C 1.029 178.607 177.584 -0.011 0.000 1.061 107 A CA 0.699 52.728 52.037 -0.013 0.000 0.758 107 A CB -1.054 17.939 19.000 -0.012 0.000 0.991 107 A HN 0.615 nan 8.150 nan 0.000 0.502 108 S N 0.094 115.789 115.700 -0.009 0.000 3.445 108 S HA -0.174 4.296 4.470 0.000 0.000 0.319 108 S C 0.730 175.325 174.600 -0.008 0.000 1.209 108 S CA 1.244 59.440 58.200 -0.006 0.000 0.934 108 S CB -1.809 61.388 63.200 -0.005 0.000 0.999 108 S HN 1.899 nan 8.310 nan 0.000 0.582 109 G N -0.004 108.790 108.800 -0.010 0.000 3.175 109 G HA2 0.844 4.804 3.960 0.000 0.000 0.255 109 G HA3 0.844 4.804 3.960 0.000 0.000 0.255 109 G C -0.588 174.304 174.900 -0.013 0.000 1.352 109 G CA 0.040 45.134 45.100 -0.011 0.000 1.037 109 G HN 1.222 nan 8.290 nan 0.000 0.556 110 S N -2.280 113.412 115.700 -0.014 0.000 2.587 110 S HA 0.699 5.169 4.470 0.000 0.000 0.269 110 S C -0.946 173.646 174.600 -0.014 0.000 1.154 110 S CA -0.155 58.036 58.200 -0.015 0.000 0.824 110 S CB 1.263 64.454 63.200 -0.014 0.000 1.118 110 S HN 1.905 nan 8.310 nan 0.000 0.462 111 V N -0.509 119.398 119.914 -0.011 0.000 2.960 111 V HA 0.700 4.820 4.120 0.000 0.000 0.315 111 V C -0.679 175.409 176.094 -0.010 0.000 1.087 111 V CA -1.149 61.148 62.300 -0.005 0.000 0.982 111 V CB 1.631 33.461 31.823 0.013 0.000 1.039 111 V HN 0.919 nan 8.190 nan 0.000 0.437 112 N N 2.001 120.690 118.700 -0.019 0.000 2.530 112 N HA 0.459 5.199 4.740 0.000 0.000 0.273 112 N C -0.837 174.660 175.510 -0.020 0.000 1.173 112 N CA -0.151 52.874 53.050 -0.042 0.000 0.967 112 N CB 1.789 40.220 38.487 -0.092 0.000 1.109 112 N HN 0.759 nan 8.380 nan 0.000 0.453 113 L N 1.867 123.062 121.223 -0.046 0.000 2.333 113 L HA 0.427 4.767 4.340 0.000 0.000 0.280 113 L C -0.470 176.363 176.870 -0.061 0.000 1.004 113 L CA -0.244 54.562 54.840 -0.056 0.000 0.820 113 L CB 0.622 42.621 42.059 -0.099 0.000 1.247 113 L HN 0.658 nan 8.230 nan 0.000 0.416 114 N N 4.548 123.228 118.700 -0.033 0.000 2.793 114 N HA 0.479 5.219 4.740 0.000 0.000 0.251 114 N C -1.789 173.698 175.510 -0.038 0.000 1.308 114 N CA -0.373 52.665 53.050 -0.019 0.000 0.781 114 N CB 1.037 39.510 38.487 -0.024 0.000 1.439 114 N HN 0.399 nan 8.380 nan 0.000 0.562 118 E N 1.434 121.520 120.200 -0.190 0.000 2.293 118 E HA 0.523 4.873 4.350 0.000 0.000 0.270 118 E C -1.541 174.765 176.600 -0.491 0.000 0.879 118 E CA -1.004 55.286 56.400 -0.183 0.000 0.756 118 E CB 2.560 32.219 29.700 -0.068 0.000 1.208 118 E HN 0.102 nan 8.360 nan 0.000 0.428 119 F N 1.513 121.273 119.950 -0.317 0.000 2.347 119 F HA 0.171 4.698 4.527 0.000 0.000 0.366 119 F C 0.361 176.022 175.800 -0.231 0.000 1.107 119 F CA -0.923 56.753 58.000 -0.541 0.000 1.058 119 F CB 0.932 39.420 39.000 -0.853 0.000 1.236 119 F HN 0.224 nan 8.300 nan 0.000 0.456 120 D N 3.489 123.960 120.400 0.117 0.000 2.339 120 D HA 0.142 4.782 4.640 0.000 0.000 0.256 120 D C 0.196 176.619 176.300 0.205 0.000 1.214 120 D CA 0.108 54.191 54.000 0.140 0.000 0.877 120 D CB 1.171 42.050 40.800 0.133 0.000 1.111 120 D HN 0.419 nan 8.370 nan 0.000 0.478 121 L N 3.712 124.998 121.223 0.105 0.000 2.769 121 L HA 0.306 4.646 4.340 0.000 0.000 0.240 121 L C 1.428 178.361 176.870 0.105 0.000 1.163 121 L CA 0.423 55.316 54.840 0.089 0.000 0.962 121 L CB -0.739 41.313 42.059 -0.011 0.000 1.258 121 L HN 0.690 nan 8.230 nan 0.000 0.513 122 A N 0.378 123.247 122.820 0.081 0.000 5.150 122 A HA -0.354 3.966 4.320 0.000 0.000 0.324 122 A C 1.140 178.780 177.584 0.093 0.000 1.862 122 A CA 1.528 53.602 52.037 0.062 0.000 0.710 122 A CB -0.877 18.155 19.000 0.053 0.000 1.367 122 A HN 0.308 nan 8.150 nan 0.000 0.380 123 R N -0.921 119.653 120.500 0.124 0.000 2.644 123 R HA 0.444 4.784 4.340 0.000 0.000 0.271 123 R C -1.026 175.360 176.300 0.143 0.000 1.687 123 R CA -0.343 55.862 56.100 0.175 0.000 1.655 123 R CB -0.045 30.375 30.300 0.200 0.000 1.285 123 R HN 0.643 nan 8.270 nan 0.000 0.643 124 F N 4.712 124.610 119.950 -0.086 0.000 2.543 124 F HA 0.222 4.749 4.527 0.000 0.000 0.375 124 F C -1.543 173.885 175.800 -0.621 0.000 1.075 124 F CA -1.924 55.915 58.000 -0.268 0.000 1.225 124 F CB 0.986 39.846 39.000 -0.234 0.000 1.099 124 F HN 0.307 nan 8.300 nan 0.000 0.561 125 P HA 0.093 nan 4.420 nan 0.000 0.226 125 P C 0.159 176.729 177.300 -1.217 0.000 1.783 125 P CA 0.339 62.234 63.100 -2.008 0.000 0.980 125 P CB 0.106 31.070 31.700 -1.226 0.000 1.967 126 A N 2.236 124.626 122.820 -0.716 0.000 1.948 126 A HA -0.132 4.188 4.320 0.000 0.000 0.220 126 A C 1.412 178.944 177.584 -0.088 0.000 1.177 126 A CA 1.790 53.730 52.037 -0.162 0.000 0.636 126 A CB -1.559 17.525 19.000 0.141 0.000 0.815 126 A HN 0.475 nan 8.150 nan 0.000 0.449 130 Q N -0.124 119.765 119.800 0.149 0.000 2.451 130 Q HA 0.589 4.929 4.340 0.000 0.000 0.281 130 Q C -0.717 175.368 176.000 0.142 0.000 1.099 130 Q CA -0.501 55.373 55.803 0.119 0.000 0.806 130 Q CB 2.071 30.858 28.738 0.083 0.000 1.419 130 Q HN 0.985 nan 8.270 nan 0.000 0.427 131 N N 1.097 119.857 118.700 0.100 0.000 2.641 131 N HA -0.196 4.544 4.740 0.000 0.000 0.267 131 N C -1.022 174.550 175.510 0.103 0.000 1.087 131 N CA -0.074 53.024 53.050 0.080 0.000 0.731 131 N CB -1.015 37.506 38.487 0.055 0.000 0.886 131 N HN 0.431 nan 8.380 nan 0.000 0.547 132 I N 2.156 122.785 120.570 0.097 0.000 2.379 132 I HA 0.203 4.373 4.170 0.000 0.000 0.290 132 I C 0.345 176.457 176.117 -0.008 0.000 1.063 132 I CA -0.126 61.218 61.300 0.072 0.000 1.351 132 I CB 0.482 38.504 38.000 0.036 0.000 1.410 132 I HN 0.186 nan 8.210 nan 0.000 0.505 133 I N 7.683 128.232 120.570 -0.035 0.000 2.436 133 I HA 0.283 4.453 4.170 0.000 0.000 0.289 133 I C -0.520 175.505 176.117 -0.155 0.000 1.010 133 I CA -0.841 60.405 61.300 -0.091 0.000 1.098 133 I CB 1.699 39.657 38.000 -0.071 0.000 1.266 133 I HN 0.337 nan 8.210 nan 0.000 0.434 134 L N 6.432 127.519 121.223 -0.226 0.000 2.277 134 L HA 0.495 4.835 4.340 0.000 0.000 0.284 134 L C -0.205 176.499 176.870 -0.277 0.000 1.028 134 L CA 0.270 54.925 54.840 -0.308 0.000 0.835 134 L CB 1.147 42.942 42.059 -0.440 0.000 1.215 134 L HN 0.504 nan 8.230 nan 0.000 0.425 135 S N 6.552 122.126 115.700 -0.209 0.000 2.457 135 S HA 0.608 5.079 4.470 0.000 0.000 0.289 135 S C -0.091 174.378 174.600 -0.218 0.000 1.163 135 S CA -0.350 57.725 58.200 -0.208 0.000 1.078 135 S CB 0.667 63.778 63.200 -0.149 0.000 0.987 135 S HN 0.536 nan 8.310 nan 0.000 0.482 136 I N 3.822 124.193 120.570 -0.331 0.000 2.328 136 I HA 0.263 4.433 4.170 0.000 0.000 0.287 136 I C -0.771 175.103 176.117 -0.405 0.000 1.012 136 I CA -0.758 60.262 61.300 -0.466 0.000 1.195 136 I CB 1.188 38.744 38.000 -0.739 0.000 1.350 136 I HN 0.369 nan 8.210 nan 0.000 0.464 137 L N 8.255 129.260 121.223 -0.363 0.000 2.259 137 L HA 0.354 4.694 4.340 0.000 0.000 0.288 137 L C 0.721 177.434 176.870 -0.261 0.000 1.051 137 L CA 0.114 54.799 54.840 -0.259 0.000 0.824 137 L CB 0.841 42.790 42.059 -0.182 0.000 1.206 137 L HN 0.684 nan 8.230 nan 0.000 0.429 138 T N 1.922 116.330 114.554 -0.243 0.000 2.856 138 T HA 0.587 4.937 4.350 0.000 0.000 0.306 138 T C 0.780 175.443 174.700 -0.062 0.000 1.062 138 T CA -0.185 61.814 62.100 -0.169 0.000 1.083 138 T CB 0.918 69.453 68.868 -0.556 0.000 0.984 138 T HN 0.740 nan 8.240 nan 0.000 0.542 139 G N 0.819 109.726 108.800 0.179 0.000 2.531 139 G HA2 0.472 4.432 3.960 0.000 0.000 0.253 139 G HA3 0.472 4.432 3.960 0.000 0.000 0.253 139 G C -0.388 174.680 174.900 0.281 0.000 1.439 139 G CA -0.657 44.569 45.100 0.209 0.000 1.056 139 G HN 0.734 nan 8.290 nan 0.000 0.555 140 Q N -0.834 119.144 119.800 0.298 0.000 2.215 140 Q HA 0.564 4.904 4.340 0.000 0.000 0.256 140 Q C 0.118 176.372 176.000 0.424 0.000 0.972 140 Q CA -0.646 55.341 55.803 0.306 0.000 0.889 140 Q CB 1.804 30.649 28.738 0.178 0.000 1.281 140 Q HN 0.581 nan 8.270 nan 0.000 0.456 141 A N 2.333 125.402 122.820 0.414 0.000 2.340 141 A HA 0.547 4.867 4.320 0.000 0.000 0.268 141 A C -2.080 175.591 177.584 0.146 0.000 1.100 141 A CA -1.038 51.160 52.037 0.268 0.000 0.803 141 A CB -0.363 18.788 19.000 0.251 0.000 1.043 141 A HN 0.401 nan 8.150 nan 0.000 0.488 142 P HA 0.179 nan 4.420 nan 0.000 0.272 142 P C 0.064 177.367 177.300 0.005 0.000 1.223 142 P CA -0.141 62.970 63.100 0.017 0.000 0.784 142 P CB 0.609 32.254 31.700 -0.091 0.000 0.923 143 S N 0.969 116.665 115.700 -0.006 0.000 2.558 143 S HA 0.288 4.758 4.470 0.000 0.000 0.288 143 S C 1.290 175.880 174.600 -0.017 0.000 1.318 143 S CA 0.190 58.389 58.200 -0.002 0.000 1.056 143 S CB -0.545 62.651 63.200 -0.007 0.000 0.853 143 S HN 1.017 nan 8.310 nan 0.000 0.505 144 G N 0.580 109.378 108.800 -0.004 0.000 2.168 144 G HA2 -0.194 3.766 3.960 0.000 0.000 0.257 144 G HA3 -0.194 3.766 3.960 0.000 0.000 0.257 144 G C -0.013 174.880 174.900 -0.012 0.000 0.997 144 G CA 0.304 45.399 45.100 -0.009 0.000 0.708 144 G HN 1.392 nan 8.290 nan 0.000 0.520 145 V N -0.402 119.508 119.914 -0.007 0.000 3.159 145 V HA 0.887 5.007 4.120 0.000 0.000 0.308 145 V C 0.025 176.125 176.094 0.009 0.000 1.190 145 V CA 0.223 62.516 62.300 -0.011 0.000 1.037 145 V CB 2.386 34.185 31.823 -0.039 0.000 1.060 145 V HN 1.298 nan 8.190 nan 0.000 0.437 146 S N 3.958 119.660 115.700 0.004 0.000 2.566 146 S HA 0.775 5.245 4.470 0.000 0.000 0.298 146 S C -1.025 173.562 174.600 -0.023 0.000 1.083 146 S CA -0.698 57.516 58.200 0.024 0.000 0.978 146 S CB 1.696 64.921 63.200 0.041 0.000 1.073 146 S HN 0.587 nan 8.310 nan 0.000 0.491 147 I N 2.160 122.710 120.570 -0.034 0.000 2.378 147 I HA 0.371 4.541 4.170 0.000 0.000 0.291 147 I C -0.954 175.158 176.117 -0.010 0.000 0.992 147 I CA -0.794 60.414 61.300 -0.152 0.000 1.154 147 I CB 1.657 39.297 38.000 -0.599 0.000 1.315 147 I HN 0.743 nan 8.210 nan 0.000 0.448 148 N N 6.063 124.748 118.700 -0.025 0.000 2.746 148 N HA 0.711 5.451 4.740 0.000 0.000 0.250 148 N C -0.909 174.613 175.510 0.020 0.000 1.146 148 N CA -0.381 52.689 53.050 0.033 0.000 0.828 148 N CB 1.771 40.273 38.487 0.026 0.000 1.158 148 N HN 0.679 nan 8.380 nan 0.000 0.519 149 A N 0.581 123.432 122.820 0.051 0.000 2.581 149 A HA 0.881 5.201 4.320 0.000 0.000 0.290 149 A C -1.142 176.496 177.584 0.090 0.000 1.119 149 A CA -0.619 51.443 52.037 0.041 0.000 0.670 149 A CB 1.458 20.415 19.000 -0.073 0.000 1.280 149 A HN 0.261 nan 8.150 nan 0.000 0.425 150 S N -0.919 114.837 115.700 0.094 0.000 2.595 150 S HA 0.758 5.228 4.470 0.000 0.000 0.281 150 S C -1.392 173.253 174.600 0.075 0.000 1.117 150 S CA -0.327 57.914 58.200 0.069 0.000 0.873 150 S CB 0.994 64.175 63.200 -0.031 0.000 1.108 150 S HN 0.477 nan 8.310 nan 0.000 0.477 151 F N 1.821 121.905 119.950 0.223 0.000 2.411 151 F HA 0.479 5.006 4.527 0.000 0.000 0.350 151 F C -0.525 175.365 175.800 0.149 0.000 1.114 151 F CA -0.352 57.840 58.000 0.319 0.000 1.135 151 F CB 0.628 39.824 39.000 0.325 0.000 1.120 151 F HN 0.437 nan 8.300 nan 0.000 0.495 152 Y N 3.958 124.494 120.300 0.394 0.000 2.335 152 Y HA 0.473 5.023 4.550 0.000 0.000 0.338 152 Y C -0.194 175.865 175.900 0.265 0.000 0.977 152 Y CA -1.266 56.998 58.100 0.273 0.000 1.114 152 Y CB 0.951 39.518 38.460 0.180 0.000 1.182 152 Y HN 0.214 nan 8.280 nan 0.000 0.463 153 I N 3.463 124.224 120.570 0.317 0.000 2.354 153 I HA 0.350 4.520 4.170 0.000 0.000 0.292 153 I C -0.098 176.115 176.117 0.160 0.000 0.989 153 I CA -0.622 60.804 61.300 0.211 0.000 1.188 153 I CB 1.178 39.273 38.000 0.159 0.000 1.342 153 I HN 0.553 nan 8.210 nan 0.000 0.457 154 T N 6.729 121.351 114.554 0.112 0.000 2.812 154 T HA 0.592 4.942 4.350 0.000 0.000 0.282 154 T C -0.062 174.623 174.700 -0.026 0.000 0.990 154 T CA -0.402 61.740 62.100 0.070 0.000 0.960 154 T CB 1.671 70.591 68.868 0.088 0.000 0.948 154 T HN 0.163 nan 8.240 nan 0.000 0.438 155 I N 3.013 123.525 120.570 -0.097 0.000 2.377 155 I HA 0.335 4.505 4.170 0.000 0.000 0.293 155 I C 0.537 176.426 176.117 -0.380 0.000 0.987 155 I CA -0.644 60.460 61.300 -0.327 0.000 1.185 155 I CB 1.335 38.953 38.000 -0.638 0.000 1.341 155 I HN 0.514 nan 8.210 nan 0.000 0.455 156 T N 6.819 121.158 114.554 -0.358 0.000 2.738 156 T HA 0.483 4.833 4.350 0.000 0.000 0.298 156 T C -0.328 174.147 174.700 -0.374 0.000 0.962 156 T CA -0.080 61.858 62.100 -0.271 0.000 0.972 156 T CB 0.121 68.912 68.868 -0.129 0.000 0.928 156 T HN 0.209 nan 8.240 nan 0.000 0.474 157 Y N 1.454 121.509 120.300 -0.409 0.000 2.519 157 Y HA 0.568 5.118 4.550 0.000 0.000 0.324 157 Y C 0.785 176.522 175.900 -0.272 0.000 1.214 157 Y CA -1.061 56.806 58.100 -0.389 0.000 1.260 157 Y CB 1.296 39.358 38.460 -0.662 0.000 1.311 157 Y HN 0.482 nan 8.280 nan 0.000 0.505 158 E N 1.193 121.499 120.200 0.177 0.000 2.281 158 E HA 0.224 4.574 4.350 0.000 0.000 0.266 158 E C -1.319 175.393 176.600 0.187 0.000 0.893 158 E CA -0.886 55.619 56.400 0.175 0.000 0.798 158 E CB 1.102 30.887 29.700 0.143 0.000 1.245 158 E HN 0.585 nan 8.360 nan 0.000 0.410 159 R N 4.221 124.842 120.500 0.201 0.000 2.351 159 R HA 0.186 4.526 4.340 0.000 0.000 0.321 159 R C -1.100 175.162 176.300 -0.063 0.000 1.182 159 R CA -0.085 56.073 56.100 0.096 0.000 1.011 159 R CB 0.161 30.522 30.300 0.102 0.000 1.048 159 R HN 0.173 nan 8.270 nan 0.000 0.490 160 V N 5.450 125.214 119.914 -0.250 0.000 2.318 160 V HA 0.114 4.234 4.120 0.000 0.000 0.271 160 V C 0.653 176.531 176.094 -0.360 0.000 1.030 160 V CA -0.658 61.376 62.300 -0.444 0.000 0.844 160 V CB 1.072 32.259 31.823 -1.060 0.000 1.015 160 V HN 0.871 nan 8.190 nan 0.000 0.460 161 T N 2.434 116.868 114.554 -0.200 0.000 2.898 161 T HA 0.393 4.743 4.350 0.000 0.000 0.301 161 T C 1.456 176.081 174.700 -0.125 0.000 1.049 161 T CA 0.128 62.150 62.100 -0.129 0.000 1.095 161 T CB 1.538 70.357 68.868 -0.081 0.000 0.976 161 T HN 0.701 nan 8.240 nan 0.000 0.539 162 A N 1.059 123.834 122.820 -0.076 0.000 1.933 162 A HA -0.110 4.210 4.320 0.000 0.000 0.218 162 A C 2.358 179.914 177.584 -0.046 0.000 1.175 162 A CA 1.849 53.857 52.037 -0.049 0.000 0.628 162 A CB -1.117 17.869 19.000 -0.023 0.000 0.814 162 A HN 0.888 nan 8.150 nan 0.000 0.444 163 Q N 0.166 119.938 119.800 -0.046 0.000 2.170 163 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 163 Q C 1.837 177.811 176.000 -0.043 0.000 0.976 163 Q CA 2.201 57.981 55.803 -0.037 0.000 0.858 163 Q CB -0.341 28.377 28.738 -0.033 0.000 0.907 163 Q HN 0.768 nan 8.270 nan 0.000 0.433 164 E N -0.611 119.551 120.200 -0.063 0.000 2.107 164 E HA -0.097 4.253 4.350 0.000 0.000 0.191 164 E C 1.840 178.405 176.600 -0.059 0.000 0.982 164 E CA 0.895 57.255 56.400 -0.065 0.000 0.809 164 E CB -0.086 29.558 29.700 -0.094 0.000 0.756 164 E HN 0.508 nan 8.360 nan 0.000 0.459 165 I N 1.017 121.545 120.570 -0.069 0.000 2.361 165 I HA -0.275 3.895 4.170 0.000 0.000 0.251 165 I C 2.301 178.406 176.117 -0.020 0.000 1.133 165 I CA 0.742 62.020 61.300 -0.036 0.000 1.413 165 I CB -0.133 37.855 38.000 -0.020 0.000 1.073 165 I HN 0.211 nan 8.210 nan 0.000 0.424 166 L N 0.315 121.524 121.223 -0.024 0.000 2.056 166 L HA -0.180 4.160 4.340 0.000 0.000 0.207 166 L C 2.775 179.634 176.870 -0.018 0.000 1.078 166 L CA 1.689 56.517 54.840 -0.020 0.000 0.749 166 L CB -0.587 41.460 42.059 -0.019 0.000 0.901 166 L HN 0.350 nan 8.230 nan 0.000 0.433 167 S N -0.776 114.912 115.700 -0.019 0.000 2.474 167 S HA -0.155 4.315 4.470 0.000 0.000 0.235 167 S C 1.313 175.906 174.600 -0.011 0.000 0.997 167 S CA 0.850 59.041 58.200 -0.015 0.000 0.949 167 S CB -0.275 62.915 63.200 -0.017 0.000 0.766 167 S HN 0.498 nan 8.310 nan 0.000 0.517 168 E N 0.355 120.549 120.200 -0.010 0.000 2.451 168 E HA 0.378 4.728 4.350 0.000 0.000 0.194 168 E C 0.906 177.506 176.600 0.000 0.000 1.027 168 E CA 0.120 56.520 56.400 -0.001 0.000 0.914 168 E CB 0.279 29.983 29.700 0.006 0.000 1.054 168 E HN 0.656 nan 8.360 nan 0.000 0.461 169 G N 0.518 109.312 108.800 -0.009 0.000 2.163 169 G HA2 -0.198 3.762 3.960 0.000 0.000 0.213 169 G HA3 -0.198 3.762 3.960 0.000 0.000 0.213 169 G C 0.724 175.604 174.900 -0.032 0.000 0.991 169 G CA -0.261 44.828 45.100 -0.018 0.000 0.653 169 G HN 0.723 nan 8.290 nan 0.000 0.518 170 G N -0.647 108.138 108.800 -0.025 0.000 2.601 170 G HA2 -0.087 3.873 3.960 0.000 0.000 0.261 170 G HA3 -0.087 3.873 3.960 0.000 0.000 0.261 170 G C 0.292 175.160 174.900 -0.054 0.000 1.289 170 G CA 0.102 45.183 45.100 -0.033 0.000 0.920 170 G HN 1.291 nan 8.290 nan 0.000 0.571 171 L N 1.047 122.223 121.223 -0.078 0.000 2.439 171 L HA 0.607 4.947 4.340 0.000 0.000 0.259 171 L C 1.775 178.453 176.870 -0.320 0.000 1.129 171 L CA -0.323 54.435 54.840 -0.137 0.000 0.803 171 L CB 0.330 42.339 42.059 -0.083 0.000 1.161 171 L HN 1.003 nan 8.230 nan 0.000 0.462 172 G N -0.403 107.992 108.800 -0.675 0.000 2.653 172 G HA2 0.317 4.277 3.960 0.000 0.000 0.265 172 G HA3 0.317 4.277 3.960 0.000 0.000 0.265 172 G C 0.923 175.478 174.900 -0.575 0.000 1.237 172 G CA 0.147 44.443 45.100 -1.341 0.000 0.946 172 G HN 0.843 nan 8.290 nan 0.000 0.522 173 A N 0.319 122.922 122.820 -0.362 0.000 1.873 173 A HA -0.171 4.149 4.320 0.000 0.000 0.218 173 A C 1.958 179.532 177.584 -0.017 0.000 1.193 173 A CA 2.487 54.471 52.037 -0.088 0.000 0.629 173 A CB -0.737 18.276 19.000 0.021 0.000 0.826 173 A HN 0.712 nan 8.150 nan 0.000 0.447 174 D N -1.548 118.900 120.400 0.080 0.000 2.378 174 D HA 0.247 4.887 4.640 0.000 0.000 0.227 174 D C 1.178 177.518 176.300 0.067 0.000 1.012 174 D CA 0.963 55.022 54.000 0.098 0.000 0.905 174 D CB -1.007 39.889 40.800 0.160 0.000 0.895 174 D HN 0.910 nan 8.370 nan 0.000 0.532 175 G N -0.131 108.676 108.800 0.011 0.000 2.187 175 G HA2 -0.356 3.604 3.960 0.000 0.000 0.261 175 G HA3 -0.356 3.604 3.960 0.000 0.000 0.261 175 G C 0.070 175.000 174.900 0.049 0.000 1.000 175 G CA 0.616 45.718 45.100 0.003 0.000 0.718 175 G HN 0.519 nan 8.290 nan 0.000 0.519 179 L N 1.433 122.655 121.223 -0.002 0.000 2.042 179 L HA 0.072 4.412 4.340 0.000 0.000 0.210 179 L C 1.336 178.321 176.870 0.192 0.000 1.076 179 L CA 2.596 57.427 54.840 -0.015 0.000 0.749 179 L CB -0.672 41.334 42.059 -0.088 0.000 0.893 179 L HN 0.601 nan 8.230 nan 0.000 0.432 180 A N -0.819 122.082 122.820 0.134 0.000 2.840 180 A HA 0.293 4.613 4.320 0.000 0.000 0.269 180 A C 0.451 178.121 177.584 0.144 0.000 1.439 180 A CA -0.076 52.038 52.037 0.128 0.000 1.083 180 A CB -1.276 17.774 19.000 0.084 0.000 1.019 180 A HN 0.367 nan 8.150 nan 0.000 0.607 181 T N 0.434 115.099 114.554 0.185 0.000 2.806 181 T HA 0.468 4.818 4.350 0.000 0.000 0.290 181 T C -0.248 174.514 174.700 0.105 0.000 0.966 181 T CA -0.146 62.032 62.100 0.129 0.000 1.060 181 T CB 1.492 70.421 68.868 0.102 0.000 0.927 181 T HN 0.063 nan 8.240 nan 0.000 0.485 182 V N 5.040 125.006 119.914 0.088 0.000 2.409 182 V HA 0.434 4.554 4.120 0.000 0.000 0.291 182 V C -0.296 175.861 176.094 0.105 0.000 1.020 182 V CA -0.834 61.521 62.300 0.092 0.000 0.848 182 V CB 1.348 33.182 31.823 0.018 0.000 0.990 182 V HN 0.725 nan 8.190 nan 0.000 0.430 183 L N 7.796 129.096 121.223 0.127 0.000 2.296 183 L HA 0.517 4.857 4.340 0.000 0.000 0.286 183 L C -2.184 174.760 176.870 0.123 0.000 1.023 183 L CA -1.731 53.197 54.840 0.147 0.000 0.812 183 L CB 2.301 44.449 42.059 0.149 0.000 1.223 183 L HN 0.404 nan 8.230 nan 0.000 0.421 184 P HA 0.080 nan 4.420 nan 0.000 0.275 184 P C -1.097 176.161 177.300 -0.070 0.000 1.228 184 P CA -0.474 62.638 63.100 0.020 0.000 0.786 184 P CB 1.181 32.889 31.700 0.014 0.000 0.927 185 K N 2.132 122.447 120.400 -0.143 0.000 2.895 185 K HA 0.299 4.619 4.320 0.000 0.000 0.191 185 K C -1.458 174.998 176.600 -0.241 0.000 1.117 185 K CA -0.452 55.727 56.287 -0.180 0.000 0.988 185 K CB 0.526 32.930 32.500 -0.160 0.000 1.181 185 K HN 0.137 nan 8.250 nan 0.000 0.598 186 V N 5.443 125.103 119.914 -0.424 0.000 2.320 186 V HA 0.391 4.511 4.120 0.000 0.000 0.265 186 V C -0.138 175.868 176.094 -0.146 0.000 1.048 186 V CA -0.610 61.466 62.300 -0.373 0.000 0.865 186 V CB 0.617 31.945 31.823 -0.825 0.000 1.043 186 V HN 0.481 nan 8.190 nan 0.000 0.474 187 I N 3.721 124.298 120.570 0.011 0.000 2.608 187 I HA 0.504 4.674 4.170 0.000 0.000 0.295 187 I C -0.026 176.193 176.117 0.170 0.000 1.049 187 I CA -0.879 60.479 61.300 0.096 0.000 1.063 187 I CB 2.127 40.179 38.000 0.087 0.000 1.248 187 I HN 0.621 nan 8.210 nan 0.000 0.424 188 E N 6.007 126.297 120.200 0.150 0.000 2.133 188 E HA 0.592 4.942 4.350 0.000 0.000 0.274 188 E C -1.326 175.358 176.600 0.141 0.000 0.930 188 E CA -0.447 56.035 56.400 0.136 0.000 0.770 188 E CB 1.302 31.093 29.700 0.150 0.000 1.104 188 E HN 0.470 nan 8.360 nan 0.000 0.403 189 I N 7.297 127.941 120.570 0.123 0.000 2.389 189 I HA 0.372 4.542 4.170 0.000 0.000 0.288 189 I C -2.185 173.911 176.117 -0.035 0.000 0.999 189 I CA -2.203 59.157 61.300 0.100 0.000 1.129 189 I CB 1.758 39.893 38.000 0.224 0.000 1.288 189 I HN 0.421 nan 8.210 nan 0.000 0.444 190 P HA 0.379 nan 4.420 nan 0.000 0.283 190 P C -0.911 175.975 177.300 -0.689 0.000 1.271 190 P CA -0.421 62.340 63.100 -0.565 0.000 0.841 190 P CB 1.819 33.118 31.700 -0.668 0.000 1.122 191 T N 1.532 115.561 114.554 -0.876 0.000 3.066 191 T HA 0.418 4.768 4.350 0.000 0.000 0.318 191 T C -0.476 173.843 174.700 -0.634 0.000 0.979 191 T CA -0.099 61.625 62.100 -0.626 0.000 1.025 191 T CB -0.228 68.397 68.868 -0.404 0.000 1.002 191 T HN 0.085 nan 8.240 nan 0.000 0.453 192 F N 2.149 121.995 119.950 -0.173 0.000 2.370 192 F HA 0.396 4.923 4.527 0.000 0.000 0.324 192 F C 1.405 177.143 175.800 -0.104 0.000 1.116 192 F CA -1.100 56.816 58.000 -0.140 0.000 1.123 192 F CB 0.324 39.277 39.000 -0.078 0.000 1.238 192 F HN 0.497 nan 8.300 nan 0.000 0.536 193 N N -1.006 117.777 118.700 0.137 0.000 2.735 193 N HA -0.169 4.571 4.740 0.000 0.000 0.248 193 N C -0.981 174.525 175.510 -0.008 0.000 1.083 193 N CA 0.272 53.352 53.050 0.051 0.000 0.703 193 N CB -1.835 36.686 38.487 0.055 0.000 1.005 193 N HN 0.247 nan 8.380 nan 0.000 0.550 194 V N 1.981 121.866 119.914 -0.049 0.000 2.479 194 V HA 0.139 4.259 4.120 0.000 0.000 0.281 194 V C -1.157 174.900 176.094 -0.061 0.000 1.031 194 V CA -0.702 61.547 62.300 -0.085 0.000 1.038 194 V CB 0.719 32.459 31.823 -0.137 0.000 0.981 194 V HN 0.141 nan 8.190 nan 0.000 0.478 195 P HA 0.230 nan 4.420 nan 0.000 0.272 195 P C -0.428 176.843 177.300 -0.048 0.000 1.230 195 P CA -0.305 62.771 63.100 -0.041 0.000 0.788 195 P CB 0.939 32.619 31.700 -0.033 0.000 0.949 196 A N 1.549 124.346 122.820 -0.038 0.000 2.425 196 A HA 0.474 4.794 4.320 0.000 0.000 0.249 196 A C 0.403 177.964 177.584 -0.037 0.000 1.084 196 A CA 0.345 52.358 52.037 -0.039 0.000 0.781 196 A CB -0.464 18.518 19.000 -0.029 0.000 1.019 196 A HN 0.595 nan 8.150 nan 0.000 0.490 197 S N -0.234 115.442 115.700 -0.040 0.000 2.558 197 S HA 0.393 4.863 4.470 0.000 0.000 0.277 197 S C 0.665 175.247 174.600 -0.029 0.000 1.143 197 S CA 0.145 58.325 58.200 -0.033 0.000 0.865 197 S CB 0.847 64.024 63.200 -0.038 0.000 1.102 197 S HN 1.687 nan 8.310 nan 0.000 0.454 198 S N 2.327 118.016 115.700 -0.018 0.000 2.478 198 S HA 0.444 4.914 4.470 0.000 0.000 0.222 198 S C 0.778 175.375 174.600 -0.006 0.000 1.008 198 S CA 0.395 58.589 58.200 -0.010 0.000 0.928 198 S CB -0.120 63.078 63.200 -0.002 0.000 0.781 198 S HN 1.204 nan 8.310 nan 0.000 0.518 199 A N 2.389 125.202 122.820 -0.012 0.000 2.312 199 A HA 0.755 5.075 4.320 0.000 0.000 0.326 199 A C -2.970 174.599 177.584 -0.025 0.000 1.172 199 A CA -2.235 49.796 52.037 -0.011 0.000 0.821 199 A CB 0.379 19.373 19.000 -0.010 0.000 1.166 199 A HN 0.220 nan 8.150 nan 0.000 0.493 200 P HA 0.276 nan 4.420 nan 0.000 0.267 200 P C -0.561 176.698 177.300 -0.069 0.000 1.205 200 P CA 0.357 63.425 63.100 -0.053 0.000 0.765 200 P CB 0.306 31.973 31.700 -0.054 0.000 0.828 201 I N -0.966 119.546 120.570 -0.095 0.000 2.910 201 I HA 0.550 4.720 4.170 0.000 0.000 0.310 201 I C 0.082 176.109 176.117 -0.149 0.000 1.043 201 I CA -1.479 59.767 61.300 -0.090 0.000 1.053 201 I CB 1.476 39.431 38.000 -0.075 0.000 1.242 201 I HN 0.201 nan 8.210 nan 0.000 0.452 202 H N 2.253 121.190 119.070 -0.221 0.000 3.070 202 H HA 0.171 4.727 4.556 0.000 0.000 0.313 202 H C -0.113 174.985 175.328 -0.383 0.000 0.997 202 H CA 0.485 56.339 56.048 -0.322 0.000 1.438 202 H CB 0.956 30.534 29.762 -0.307 0.000 1.455 202 H HN 0.516 nan 8.280 nan 0.000 0.575 203 V N 4.051 123.299 119.914 -1.109 0.000 2.599 203 V HA 0.426 4.546 4.120 0.000 0.000 0.237 203 V C 0.787 176.209 176.094 -1.121 0.000 1.081 203 V CA 1.052 62.753 62.300 -0.999 0.000 1.107 203 V CB -0.216 30.872 31.823 -1.225 0.000 0.808 203 V HN 0.956 nan 8.190 nan 0.000 0.486 204 A N -1.914 120.072 122.820 -1.389 0.000 2.564 204 A HA 0.735 5.055 4.320 0.000 0.000 0.291 204 A C -2.205 175.079 177.584 -0.501 0.000 1.102 204 A CA -0.443 51.149 52.037 -0.742 0.000 0.660 204 A CB 0.756 19.618 19.000 -0.230 0.000 1.283 204 A HN 0.118 nan 8.150 nan 0.000 0.430 205 Y N 0.193 120.529 120.300 0.060 0.000 2.387 205 Y HA 0.566 5.116 4.550 0.000 0.000 0.336 205 Y C 0.394 176.309 175.900 0.025 0.000 1.067 205 Y CA -0.574 57.578 58.100 0.086 0.000 1.114 205 Y CB 1.425 39.936 38.460 0.083 0.000 1.208 205 Y HN 0.529 nan 8.280 nan 0.000 0.458 206 L N 3.101 124.381 121.223 0.095 0.000 2.367 206 L HA 0.190 4.530 4.340 0.000 0.000 0.275 206 L C 0.302 177.138 176.870 -0.057 0.000 1.129 206 L CA -0.270 54.478 54.840 -0.152 0.000 0.839 206 L CB 0.663 42.391 42.059 -0.552 0.000 1.133 206 L HN 0.596 nan 8.230 nan 0.000 0.453 207 Q N 4.561 124.350 119.800 -0.019 0.000 2.304 207 Q HA 0.252 4.592 4.340 0.000 0.000 0.260 207 Q C -2.268 173.733 176.000 0.002 0.000 0.965 207 Q CA -1.461 54.337 55.803 -0.007 0.000 0.898 207 Q CB 1.375 30.092 28.738 -0.035 0.000 1.196 207 Q HN 0.320 nan 8.270 nan 0.000 0.402 208 P HA 0.203 nan 4.420 nan 0.000 0.289 208 P C -0.207 177.010 177.300 -0.139 0.000 1.299 208 P CA 0.322 63.375 63.100 -0.078 0.000 0.766 208 P CB 0.474 32.126 31.700 -0.081 0.000 1.226 209 G N -1.586 107.089 108.800 -0.209 0.000 2.143 209 G HA2 -0.165 3.795 3.960 0.000 0.000 0.249 209 G HA3 -0.165 3.795 3.960 0.000 0.000 0.249 209 G C -0.175 174.523 174.900 -0.336 0.000 0.981 209 G CA 0.441 45.375 45.100 -0.276 0.000 0.665 209 G HN 0.813 nan 8.290 nan 0.000 0.528 210 Q N -1.264 118.310 119.800 -0.376 0.000 2.590 210 Q HA 0.774 5.114 4.340 0.000 0.000 0.295 210 Q C -1.129 174.536 176.000 -0.560 0.000 0.973 210 Q CA -1.347 54.162 55.803 -0.491 0.000 0.768 210 Q CB 1.461 29.853 28.738 -0.577 0.000 1.479 210 Q HN 0.374 nan 8.270 nan 0.000 0.419 211 I N 1.638 121.785 120.570 -0.706 0.000 2.355 211 I HA 0.326 4.496 4.170 0.000 0.000 0.288 211 I C -1.249 174.441 176.117 -0.712 0.000 0.999 211 I CA -0.847 60.022 61.300 -0.719 0.000 1.163 211 I CB 0.955 38.337 38.000 -1.029 0.000 1.316 211 I HN 0.533 nan 8.210 nan 0.000 0.454 212 Y N 6.210 126.272 120.300 -0.396 0.000 2.404 212 Y HA 0.188 4.738 4.550 0.000 0.000 0.344 212 Y C 1.171 177.137 175.900 0.111 0.000 0.995 212 Y CA -0.090 57.891 58.100 -0.199 0.000 1.201 212 Y CB 1.141 39.284 38.460 -0.527 0.000 1.151 212 Y HN 0.550 nan 8.280 nan 0.000 0.517 213 K N 3.647 124.283 120.400 0.392 0.000 2.141 213 K HA 0.177 4.497 4.320 0.000 0.000 0.202 213 K C -0.092 176.779 176.600 0.452 0.000 1.045 213 K CA 0.478 57.021 56.287 0.427 0.000 0.971 213 K CB 0.488 33.208 32.500 0.367 0.000 0.795 213 K HN 0.799 nan 8.250 nan 0.000 0.459 214 R N -0.250 120.492 120.500 0.402 0.000 2.710 214 R HA 0.257 4.597 4.340 0.000 0.000 0.270 214 R C -1.702 174.708 176.300 0.183 0.000 1.021 214 R CA -1.029 55.145 56.100 0.124 0.000 0.889 214 R CB 1.053 31.377 30.300 0.041 0.000 1.243 214 R HN -0.036 nan 8.270 nan 0.000 0.464 215 Q N 2.346 122.079 119.800 -0.111 0.000 2.310 215 Q HA 0.350 4.690 4.340 0.000 0.000 0.270 215 Q C -1.670 174.190 176.000 -0.233 0.000 1.025 215 Q CA -1.093 54.664 55.803 -0.077 0.000 0.772 215 Q CB 1.906 30.655 28.738 0.018 0.000 1.253 215 Q HN 0.622 nan 8.270 nan 0.000 0.450 216 L N 5.086 126.199 121.223 -0.182 0.000 2.264 216 L HA 0.531 4.871 4.340 0.000 0.000 0.289 216 L C -1.623 175.208 176.870 -0.064 0.000 1.044 216 L CA -0.204 54.555 54.840 -0.134 0.000 0.807 216 L CB 1.496 43.526 42.059 -0.050 0.000 1.192 216 L HN 0.436 nan 8.230 nan 0.000 0.425 217 V N 6.693 126.612 119.914 0.009 0.000 2.495 217 V HA 0.573 4.693 4.120 0.000 0.000 0.298 217 V C -0.935 175.389 176.094 0.384 0.000 1.031 217 V CA -0.514 61.859 62.300 0.122 0.000 0.871 217 V CB 1.296 33.232 31.823 0.188 0.000 0.988 217 V HN 0.758 nan 8.190 nan 0.000 0.432 218 Y N 3.298 123.730 120.300 0.220 0.000 2.534 218 Y HA 0.871 5.421 4.550 0.000 0.000 0.345 218 Y C -0.773 175.274 175.900 0.244 0.000 1.031 218 Y CA -1.576 56.679 58.100 0.258 0.000 1.022 218 Y CB 1.702 40.287 38.460 0.209 0.000 1.292 218 Y HN 0.519 nan 8.280 nan 0.000 0.459 219 V N 1.739 121.832 119.914 0.299 0.000 2.715 219 V HA 0.731 4.851 4.120 0.000 0.000 0.310 219 V C -1.023 175.223 176.094 0.252 0.000 1.054 219 V CA -0.932 61.471 62.300 0.172 0.000 0.928 219 V CB 1.887 33.714 31.823 0.007 0.000 1.007 219 V HN 0.760 nan 8.190 nan 0.000 0.437 220 I N 4.255 124.980 120.570 0.258 0.000 2.378 220 I HA 0.448 4.618 4.170 0.000 0.000 0.291 220 I C -0.028 176.182 176.117 0.155 0.000 0.992 220 I CA -0.213 61.237 61.300 0.251 0.000 1.154 220 I CB 1.355 39.565 38.000 0.350 0.000 1.315 220 I HN 0.888 nan 8.210 nan 0.000 0.448 221 N N 3.513 122.283 118.700 0.116 0.000 2.456 221 N HA 0.076 4.816 4.740 0.000 0.000 0.288 221 N C 1.069 176.625 175.510 0.077 0.000 1.059 221 N CA -0.027 53.067 53.050 0.074 0.000 0.946 221 N CB 1.746 40.264 38.487 0.051 0.000 1.150 221 N HN 0.625 nan 8.380 nan 0.000 0.479 222 S N 1.651 117.388 115.700 0.061 0.000 2.419 222 S HA -0.186 4.284 4.470 0.000 0.000 0.235 222 S C 1.661 176.289 174.600 0.046 0.000 1.019 222 S CA 1.911 60.145 58.200 0.056 0.000 0.982 222 S CB -0.367 62.857 63.200 0.040 0.000 0.789 222 S HN 0.779 nan 8.310 nan 0.000 0.490 223 T N -0.568 114.009 114.554 0.039 0.000 3.056 223 T HA 0.196 4.546 4.350 0.000 0.000 0.241 223 T C 1.793 176.514 174.700 0.034 0.000 1.006 223 T CA 0.766 62.884 62.100 0.031 0.000 1.115 223 T CB -0.578 68.303 68.868 0.021 0.000 0.939 223 T HN 0.369 nan 8.240 nan 0.000 0.462 224 S N 0.593 116.316 115.700 0.038 0.000 2.470 224 S HA 0.461 4.931 4.470 0.000 0.000 0.225 224 S C 1.509 176.142 174.600 0.056 0.000 1.006 224 S CA 0.443 58.667 58.200 0.039 0.000 0.934 224 S CB -0.603 62.619 63.200 0.037 0.000 0.778 224 S HN 1.124 nan 8.310 nan 0.000 0.517 225 G N 1.777 110.621 108.800 0.074 0.000 2.512 225 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 225 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 225 G C 0.530 175.506 174.900 0.128 0.000 1.199 225 G CA 0.079 45.240 45.100 0.101 0.000 0.941 225 G HN 0.404 nan 8.290 nan 0.000 0.569 226 I N 1.490 122.148 120.570 0.147 0.000 3.578 226 I HA 0.160 4.330 4.170 0.000 0.000 0.295 226 I C 0.935 177.137 176.117 0.141 0.000 1.280 226 I CA 0.219 61.632 61.300 0.189 0.000 1.347 226 I CB -0.304 37.835 38.000 0.232 0.000 1.051 226 I HN 0.404 nan 8.210 nan 0.000 0.460 227 N N 3.241 121.992 118.700 0.086 0.000 3.188 227 N HA 0.096 4.836 4.740 0.000 0.000 0.279 227 N C -0.895 174.645 175.510 0.050 0.000 1.213 227 N CA -0.329 52.750 53.050 0.048 0.000 1.138 227 N CB 0.091 38.583 38.487 0.008 0.000 1.417 227 N HN 0.424 nan 8.380 nan 0.000 0.526 228 N N -1.038 117.702 118.700 0.066 0.000 2.697 228 N HA 0.281 5.021 4.740 0.000 0.000 0.272 228 N C -0.601 174.937 175.510 0.047 0.000 1.381 228 N CA -0.661 52.416 53.050 0.046 0.000 0.797 228 N CB 1.469 39.978 38.487 0.036 0.000 1.523 228 N HN 0.021 nan 8.380 nan 0.000 0.518 229 T N -3.561 111.005 114.554 0.019 0.000 3.380 229 T HA 0.239 4.589 4.350 0.000 0.000 0.289 229 T C -0.252 174.413 174.700 -0.058 0.000 1.012 229 T CA -0.376 61.731 62.100 0.012 0.000 0.944 229 T CB -0.142 68.751 68.868 0.043 0.000 1.172 229 T HN 0.260 nan 8.240 nan 0.000 0.502 230 D N 2.907 123.250 120.400 -0.095 0.000 2.117 230 D HA 0.030 4.670 4.640 0.000 0.000 0.197 230 D C -1.597 174.561 176.300 -0.236 0.000 0.987 230 D CA 0.453 54.376 54.000 -0.128 0.000 0.829 230 D CB -0.940 39.799 40.800 -0.101 0.000 0.961 230 D HN 0.416 nan 8.370 nan 0.000 0.460 231 P HA 0.061 nan 4.420 nan 0.000 0.282 231 P C 0.331 177.346 177.300 -0.474 0.000 1.262 231 P CA 0.439 63.121 63.100 -0.697 0.000 0.773 231 P CB 1.213 31.982 31.700 -1.551 0.000 0.879 232 T N -0.719 113.741 114.554 -0.158 0.000 2.975 232 T HA 0.238 4.588 4.350 0.000 0.000 0.257 232 T C 0.217 175.025 174.700 0.181 0.000 1.003 232 T CA -0.013 62.120 62.100 0.055 0.000 0.932 232 T CB 0.443 69.329 68.868 0.029 0.000 1.087 232 T HN 0.479 nan 8.240 nan 0.000 0.512 233 E N -0.390 119.918 120.200 0.180 0.000 2.378 233 E HA 0.466 4.816 4.350 0.000 0.000 0.283 233 E C -2.293 174.494 176.600 0.312 0.000 0.979 233 E CA -0.965 55.586 56.400 0.252 0.000 0.795 233 E CB 2.176 31.957 29.700 0.135 0.000 1.221 233 E HN 0.319 nan 8.360 nan 0.000 0.428 234 Y N 2.533 122.978 120.300 0.241 0.000 2.446 234 Y HA 0.537 5.087 4.550 0.000 0.000 0.345 234 Y C -1.258 174.709 175.900 0.112 0.000 0.984 234 Y CA -0.480 57.752 58.100 0.220 0.000 1.058 234 Y CB 1.746 40.367 38.460 0.268 0.000 1.220 234 Y HN 0.566 nan 8.280 nan 0.000 0.455 235 E N 6.073 125.974 120.200 -0.498 0.000 2.291 235 E HA 0.367 4.717 4.350 0.000 0.000 0.276 235 E C -2.428 173.929 176.600 -0.404 0.000 0.896 235 E CA -0.937 55.292 56.400 -0.284 0.000 0.774 235 E CB 1.727 31.352 29.700 -0.124 0.000 1.227 235 E HN 0.707 nan 8.360 nan 0.000 0.413 236 L N 4.629 125.771 121.223 -0.134 0.000 2.280 236 L HA 0.507 4.847 4.340 0.000 0.000 0.287 236 L C -1.134 175.762 176.870 0.043 0.000 1.023 236 L CA -0.126 54.721 54.840 0.011 0.000 0.819 236 L CB 0.989 43.187 42.059 0.231 0.000 1.212 236 L HN 0.481 nan 8.230 nan 0.000 0.420 237 K N 5.557 125.978 120.400 0.035 0.000 2.397 237 K HA 0.529 4.849 4.320 0.000 0.000 0.253 237 K C -1.181 175.466 176.600 0.079 0.000 0.932 237 K CA -0.626 55.691 56.287 0.049 0.000 0.795 237 K CB 1.350 33.863 32.500 0.021 0.000 1.159 237 K HN 0.634 nan 8.250 nan 0.000 0.424 238 I N 5.802 126.422 120.570 0.082 0.000 2.322 238 I HA 0.022 4.192 4.170 0.000 0.000 0.292 238 I C 1.289 177.448 176.117 0.070 0.000 1.060 238 I CA -0.402 60.947 61.300 0.083 0.000 1.309 238 I CB 1.213 39.261 38.000 0.081 0.000 1.415 238 I HN 0.530 nan 8.210 nan 0.000 0.492 239 V N 3.086 123.052 119.914 0.086 0.000 3.650 239 V HA 0.229 4.349 4.120 0.000 0.000 0.271 239 V C 0.969 177.087 176.094 0.039 0.000 1.281 239 V CA 0.055 62.399 62.300 0.074 0.000 1.120 239 V CB -0.659 31.240 31.823 0.127 0.000 0.856 239 V HN 0.594 nan 8.190 nan 0.000 0.443 240 R N 1.344 121.860 120.500 0.027 0.000 2.368 240 R HA 0.622 4.962 4.340 0.000 0.000 0.302 240 R C 0.828 177.135 176.300 0.010 0.000 1.002 240 R CA 0.359 56.461 56.100 0.004 0.000 0.929 240 R CB 1.296 31.587 30.300 -0.015 0.000 1.073 240 R HN 0.557 nan 8.270 nan 0.000 0.464 241 G N 1.193 109.996 108.800 0.005 0.000 2.512 241 G HA2 -0.294 3.666 3.960 0.000 0.000 0.240 241 G HA3 -0.294 3.666 3.960 0.000 0.000 0.240 241 G C -0.326 174.581 174.900 0.012 0.000 1.246 241 G CA -0.344 44.760 45.100 0.008 0.000 0.919 241 G HN 0.635 nan 8.290 nan 0.000 0.577 242 V N -0.876 119.047 119.914 0.015 0.000 2.450 242 V HA 0.500 4.620 4.120 0.000 0.000 0.281 242 V C -1.820 174.287 176.094 0.022 0.000 1.019 242 V CA -1.074 61.236 62.300 0.016 0.000 1.062 242 V CB 0.627 32.461 31.823 0.017 0.000 0.979 242 V HN 0.597 nan 8.190 nan 0.000 0.477 243 P HA 0.227 nan 4.420 nan 0.000 0.264 243 P C -0.093 177.222 177.300 0.026 0.000 1.229 243 P CA 0.648 63.763 63.100 0.025 0.000 0.780 243 P CB 0.338 32.050 31.700 0.020 0.000 0.808 244 T N 2.200 116.774 114.554 0.033 0.000 2.879 244 T HA 0.230 4.580 4.350 0.000 0.000 0.290 244 T C -0.686 174.036 174.700 0.036 0.000 0.993 244 T CA -0.907 61.212 62.100 0.031 0.000 0.975 244 T CB 0.657 69.544 68.868 0.031 0.000 0.981 244 T HN 0.054 nan 8.240 nan 0.000 0.439 245 D N 3.749 124.165 120.400 0.027 0.000 2.389 245 D HA 0.226 4.866 4.640 0.000 0.000 0.247 245 D C 0.724 177.036 176.300 0.020 0.000 1.128 245 D CA -0.341 53.675 54.000 0.027 0.000 0.884 245 D CB 1.477 42.290 40.800 0.022 0.000 1.194 245 D HN 0.443 nan 8.370 nan 0.000 0.441 246 K N 1.091 121.506 120.400 0.024 0.000 2.370 246 K HA 0.243 4.563 4.320 0.000 0.000 0.194 246 K C 0.492 177.066 176.600 -0.043 0.000 1.070 246 K CA -0.053 56.204 56.287 -0.050 0.000 0.998 246 K CB 0.970 33.461 32.500 -0.017 0.000 0.911 246 K HN 0.565 nan 8.250 nan 0.000 0.533 247 I N -0.889 119.681 120.570 -0.000 0.000 2.715 247 I HA 0.265 4.435 4.170 0.000 0.000 0.288 247 I C -2.196 173.944 176.117 0.038 0.000 1.371 247 I CA -0.594 60.687 61.300 -0.032 0.000 1.056 247 I CB 1.878 39.654 38.000 -0.374 0.000 1.339 247 I HN -0.202 nan 8.210 nan 0.000 0.425 248 K N 7.005 127.448 120.400 0.072 0.000 2.668 248 K HA 0.692 5.012 4.320 0.000 0.000 0.246 248 K C -2.312 174.359 176.600 0.119 0.000 0.976 248 K CA -0.569 55.770 56.287 0.088 0.000 0.902 248 K CB 2.168 34.703 32.500 0.059 0.000 1.172 248 K HN 0.526 nan 8.250 nan 0.000 0.452 249 V N 3.023 123.033 119.914 0.161 0.000 2.971 249 V HA 0.531 4.651 4.120 0.000 0.000 0.309 249 V C -0.763 175.440 176.094 0.183 0.000 1.130 249 V CA -0.475 61.917 62.300 0.154 0.000 0.964 249 V CB 2.250 34.157 31.823 0.139 0.000 1.029 249 V HN 0.908 nan 8.190 nan 0.000 0.427 250 S N 5.605 121.398 115.700 0.154 0.000 2.585 250 S HA 0.097 4.567 4.470 0.000 0.000 0.273 250 S C 0.926 175.671 174.600 0.241 0.000 1.339 250 S CA 0.044 58.358 58.200 0.190 0.000 1.028 250 S CB 0.653 63.938 63.200 0.142 0.000 0.906 250 S HN 1.039 nan 8.310 nan 0.000 0.528 251 W N 1.865 123.212 121.300 0.078 0.000 2.363 251 W HA -0.184 4.476 4.660 0.000 0.000 0.296 251 W C 2.201 178.759 176.519 0.065 0.000 1.212 251 W CA 1.384 58.775 57.345 0.076 0.000 1.260 251 W CB -0.660 28.847 29.460 0.080 0.000 1.131 251 W HN 0.952 nan 8.180 nan 0.000 0.530 252 A N 0.851 123.798 122.820 0.212 0.000 1.865 252 A HA -0.157 4.163 4.320 0.000 0.000 0.217 252 A C 2.109 179.709 177.584 0.027 0.000 1.191 252 A CA 2.779 54.879 52.037 0.106 0.000 0.623 252 A CB -1.394 17.675 19.000 0.115 0.000 0.826 252 A HN 0.278 nan 8.150 nan 0.000 0.444 253 A N -0.878 121.966 122.820 0.041 0.000 1.933 253 A HA -0.026 4.295 4.320 0.000 0.000 0.218 253 A C 2.132 179.696 177.584 -0.033 0.000 1.175 253 A CA 1.772 53.820 52.037 0.018 0.000 0.628 253 A CB -0.570 18.459 19.000 0.049 0.000 0.814 253 A HN 0.618 nan 8.150 nan 0.000 0.444 254 L N -0.066 121.100 121.223 -0.095 0.000 2.027 254 L HA -0.182 4.158 4.340 0.000 0.000 0.206 254 L C 2.507 179.224 176.870 -0.255 0.000 1.074 254 L CA 2.249 56.961 54.840 -0.214 0.000 0.745 254 L CB -0.824 40.993 42.059 -0.404 0.000 0.898 254 L HN 0.496 nan 8.230 nan 0.000 0.433 255 Q N -0.789 118.828 119.800 -0.306 0.000 2.124 255 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 255 Q C 2.187 178.154 176.000 -0.055 0.000 0.977 255 Q CA 1.526 57.213 55.803 -0.194 0.000 0.850 255 Q CB -0.353 28.293 28.738 -0.153 0.000 0.901 255 Q HN 0.683 nan 8.270 nan 0.000 0.429 256 A N 1.371 124.166 122.820 -0.042 0.000 1.902 256 A HA -0.246 4.074 4.320 0.000 0.000 0.217 256 A C 1.939 179.512 177.584 -0.018 0.000 1.181 256 A CA 1.591 53.622 52.037 -0.010 0.000 0.623 256 A CB -0.492 18.506 19.000 -0.003 0.000 0.818 256 A HN 0.449 nan 8.150 nan 0.000 0.443 257 E N 0.176 120.351 120.200 -0.040 0.000 2.077 257 E HA -0.221 4.129 4.350 0.000 0.000 0.193 257 E C 1.799 178.371 176.600 -0.046 0.000 0.989 257 E CA 1.450 57.819 56.400 -0.052 0.000 0.800 257 E CB -0.288 29.381 29.700 -0.052 0.000 0.746 257 E HN 0.788 nan 8.360 nan 0.000 0.452 258 N N -0.102 118.587 118.700 -0.019 0.000 2.120 258 N HA -0.240 4.500 4.740 0.000 0.000 0.188 258 N C 1.997 177.609 175.510 0.170 0.000 1.024 258 N CA 1.127 54.241 53.050 0.107 0.000 0.852 258 N CB -0.123 38.408 38.487 0.072 0.000 1.003 258 N HN 0.136 nan 8.380 nan 0.000 0.424 259 Q N 1.255 121.121 119.800 0.110 0.000 2.045 259 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 259 Q C 1.928 177.953 176.000 0.042 0.000 0.991 259 Q CA 2.163 58.024 55.803 0.097 0.000 0.851 259 Q CB -0.276 28.498 28.738 0.060 0.000 0.911 259 Q HN 0.382 nan 8.270 nan 0.000 0.418 260 A N -0.211 122.605 122.820 -0.007 0.000 1.898 260 A HA -0.177 4.143 4.320 0.000 0.000 0.216 260 A C 2.017 179.540 177.584 -0.102 0.000 1.181 260 A CA 1.716 53.725 52.037 -0.046 0.000 0.620 260 A CB -0.760 18.206 19.000 -0.056 0.000 0.819 260 A HN 0.525 nan 8.150 nan 0.000 0.442 261 E N -0.834 119.260 120.200 -0.176 0.000 2.047 261 E HA -0.148 4.202 4.350 0.000 0.000 0.191 261 E C 1.277 177.580 176.600 -0.496 0.000 0.987 261 E CA 1.567 57.730 56.400 -0.394 0.000 0.799 261 E CB -0.412 28.929 29.700 -0.599 0.000 0.752 261 E HN 0.677 nan 8.360 nan 0.000 0.449 262 Y N 0.474 120.773 120.300 -0.003 0.000 2.457 262 Y HA 0.291 4.841 4.550 0.000 0.000 0.263 262 Y C 0.116 176.007 175.900 -0.015 0.000 1.164 262 Y CA 0.395 58.501 58.100 0.010 0.000 1.274 262 Y CB 0.079 38.591 38.460 0.086 0.000 1.097 262 Y HN 0.001 nan 8.280 nan 0.000 0.523 263 Q N 0.027 119.868 119.800 0.070 0.000 2.463 263 Q HA -0.154 4.186 4.340 0.000 0.000 0.299 263 Q C -0.855 175.158 176.000 0.021 0.000 1.353 263 Q CA 0.654 56.474 55.803 0.029 0.000 0.828 263 Q CB -1.730 27.008 28.738 0.000 0.000 1.157 263 Q HN 0.240 nan 8.270 nan 0.000 0.436 264 V N -1.685 118.259 119.914 0.051 0.000 3.167 264 V HA 0.780 4.900 4.120 0.000 0.000 0.293 264 V C -1.117 175.026 176.094 0.081 0.000 1.379 264 V CA -0.110 62.188 62.300 -0.002 0.000 1.019 264 V CB 2.154 33.867 31.823 -0.183 0.000 1.115 264 V HN 0.404 nan 8.190 nan 0.000 0.442 265 A N 5.773 128.644 122.820 0.085 0.000 2.346 265 A HA 0.771 5.091 4.320 0.000 0.000 0.252 265 A C -2.556 175.152 177.584 0.207 0.000 1.089 265 A CA -1.100 51.013 52.037 0.127 0.000 0.797 265 A CB -0.200 18.853 19.000 0.089 0.000 1.047 265 A HN 0.716 nan 8.150 nan 0.000 0.494 266 P HA -0.007 nan 4.420 nan 0.000 0.266 266 P C 0.220 177.568 177.300 0.080 0.000 1.195 266 P CA 0.255 63.511 63.100 0.261 0.000 0.768 266 P CB 0.184 32.016 31.700 0.220 0.000 0.838 267 Y N 3.103 123.256 120.300 -0.244 0.000 2.165 267 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 267 Y C 0.966 176.690 175.900 -0.293 0.000 1.155 267 Y CA 2.201 59.886 58.100 -0.693 0.000 1.164 267 Y CB 0.149 38.175 38.460 -0.723 0.000 0.978 267 Y HN 0.504 nan 8.280 nan 0.000 0.513 268 S N -2.989 112.712 115.700 0.000 0.000 2.727 268 S HA 0.460 4.930 4.470 0.000 0.000 0.278 268 S C 0.770 175.478 174.600 0.180 0.000 1.186 268 S CA -0.505 57.695 58.200 -0.001 0.000 0.836 268 S CB 0.741 63.955 63.200 0.023 0.000 1.186 268 S HN 0.270 nan 8.310 nan 0.000 0.499 269 G N -0.244 108.660 108.800 0.174 0.000 2.744 269 G HA2 0.376 4.336 3.960 0.000 0.000 0.211 269 G HA3 0.376 4.336 3.960 0.000 0.000 0.211 269 G C 0.837 175.984 174.900 0.412 0.000 1.143 269 G CA 0.502 45.761 45.100 0.265 0.000 0.788 269 G HN 1.345 nan 8.290 nan 0.000 0.534 270 A N 0.289 123.329 122.820 0.366 0.000 2.535 270 A HA 0.590 4.910 4.320 0.000 0.000 0.273 270 A C 0.911 178.865 177.584 0.616 0.000 1.267 270 A CA 0.408 52.663 52.037 0.364 0.000 0.940 270 A CB 0.055 19.175 19.000 0.201 0.000 1.101 270 A HN 0.486 nan 8.150 nan 0.000 0.521 271 S N -0.716 115.399 115.700 0.691 0.000 2.513 271 S HA 0.887 5.357 4.470 0.000 0.000 0.299 271 S C -0.502 174.316 174.600 0.362 0.000 1.087 271 S CA -0.025 58.536 58.200 0.601 0.000 1.012 271 S CB 1.877 65.373 63.200 0.494 0.000 1.044 271 S HN 1.449 nan 8.310 nan 0.000 0.485 272 A N 2.317 125.175 122.820 0.064 0.000 2.604 272 A HA 0.755 5.075 4.320 0.000 0.000 0.295 272 A C -1.335 175.969 177.584 -0.468 0.000 1.067 272 A CA -0.820 50.946 52.037 -0.451 0.000 0.683 272 A CB 1.030 19.325 19.000 -1.175 0.000 1.281 272 A HN 0.873 nan 8.150 nan 0.000 0.407 273 I N 1.518 121.734 120.570 -0.589 0.000 2.433 273 I HA 0.394 4.564 4.170 0.000 0.000 0.292 273 I C -1.210 174.646 176.117 -0.435 0.000 1.001 273 I CA -0.674 60.328 61.300 -0.496 0.000 1.119 273 I CB 1.839 39.507 38.000 -0.554 0.000 1.289 273 I HN 0.464 nan 8.210 nan 0.000 0.438 274 I N 5.294 125.558 120.570 -0.510 0.000 2.328 274 I HA 0.194 4.364 4.170 0.000 0.000 0.287 274 I C -0.182 175.569 176.117 -0.611 0.000 1.012 274 I CA -0.166 60.769 61.300 -0.609 0.000 1.195 274 I CB 0.789 38.251 38.000 -0.896 0.000 1.350 274 I HN 0.365 nan 8.210 nan 0.000 0.464 275 D N 6.645 126.879 120.400 -0.276 0.000 2.411 275 D HA 0.128 4.768 4.640 0.000 0.000 0.225 275 D C 0.919 177.215 176.300 -0.007 0.000 1.156 275 D CA -0.099 53.816 54.000 -0.142 0.000 0.874 275 D CB 0.810 41.600 40.800 -0.016 0.000 1.034 275 D HN 0.315 nan 8.370 nan 0.000 0.502 276 F N 1.253 121.358 119.950 0.259 0.000 2.250 276 F HA -0.134 4.393 4.527 0.000 0.000 0.301 276 F C 2.547 178.607 175.800 0.433 0.000 1.077 276 F CA 0.607 58.835 58.000 0.381 0.000 1.348 276 F CB -0.376 38.736 39.000 0.188 0.000 1.040 276 F HN 0.298 nan 8.300 nan 0.000 0.509 277 R N 1.135 121.864 120.500 0.383 0.000 2.105 277 R HA -0.171 4.169 4.340 0.000 0.000 0.239 277 R C 1.744 178.148 176.300 0.173 0.000 1.135 277 R CA 1.481 57.738 56.100 0.260 0.000 0.967 277 R CB -0.167 30.227 30.300 0.157 0.000 0.861 277 R HN 0.220 nan 8.270 nan 0.000 0.442 278 K N -1.004 119.451 120.400 0.092 0.000 2.525 278 K HA -0.094 4.226 4.320 0.000 0.000 0.192 278 K C 0.377 176.710 176.600 -0.444 0.000 1.029 278 K CA 0.769 56.933 56.287 -0.206 0.000 1.029 278 K CB 0.326 32.599 32.500 -0.378 0.000 0.814 278 K HN 0.337 nan 8.250 nan 0.000 0.503 279 Y N -1.726 118.647 120.300 0.121 0.000 2.499 279 Y HA 0.272 4.822 4.550 0.000 0.000 0.253 279 Y C 0.104 175.846 175.900 -0.264 0.000 1.105 279 Y CA -0.673 57.401 58.100 -0.043 0.000 1.240 279 Y CB 0.736 39.177 38.460 -0.031 0.000 1.289 279 Y HN -0.172 nan 8.280 nan 0.000 0.534 280 F N -0.663 119.419 119.950 0.219 0.000 2.675 280 F HA 0.288 4.815 4.527 0.000 0.000 0.324 280 F C 0.103 175.970 175.800 0.112 0.000 1.106 280 F CA -1.615 56.482 58.000 0.161 0.000 0.970 280 F CB 0.898 40.002 39.000 0.174 0.000 1.385 280 F HN -0.317 nan 8.300 nan 0.000 0.489 281 N N 0.789 119.674 118.700 0.307 0.000 2.807 281 N HA 0.438 5.178 4.740 0.000 0.000 0.259 281 N C 0.004 175.629 175.510 0.191 0.000 1.149 281 N CA 0.551 53.714 53.050 0.188 0.000 1.042 281 N CB -0.194 38.377 38.487 0.141 0.000 1.367 281 N HN 0.902 nan 8.380 nan 0.000 0.516 282 G N 2.168 111.085 108.800 0.195 0.000 2.548 282 G HA2 -0.223 3.737 3.960 0.000 0.000 0.208 282 G HA3 -0.223 3.737 3.960 0.000 0.000 0.208 282 G C -1.134 173.895 174.900 0.215 0.000 1.308 282 G CA -0.830 44.378 45.100 0.180 0.000 0.924 282 G HN 0.514 nan 8.290 nan 0.000 0.540 283 D N -0.101 120.414 120.400 0.191 0.000 2.362 283 D HA 0.359 4.999 4.640 0.000 0.000 0.242 283 D C 0.706 177.014 176.300 0.013 0.000 1.132 283 D CA -0.220 53.884 54.000 0.174 0.000 0.907 283 D CB 1.428 42.360 40.800 0.219 0.000 1.195 283 D HN 0.511 nan 8.370 nan 0.000 0.429 284 L N 2.763 123.903 121.223 -0.138 0.000 2.462 284 L HA 0.053 4.393 4.340 0.000 0.000 0.283 284 L C -0.107 176.609 176.870 -0.257 0.000 1.166 284 L CA -0.085 54.489 54.840 -0.443 0.000 0.964 284 L CB -0.478 41.047 42.059 -0.891 0.000 1.294 284 L HN 0.142 nan 8.230 nan 0.000 0.449 285 D N 4.928 125.218 120.400 -0.182 0.000 2.374 285 D HA 0.078 4.718 4.640 0.000 0.000 0.240 285 D C 0.363 176.567 176.300 -0.159 0.000 1.229 285 D CA 0.110 54.017 54.000 -0.154 0.000 0.895 285 D CB 0.512 41.289 40.800 -0.039 0.000 1.046 285 D HN 0.602 nan 8.370 nan 0.000 0.498 286 L N 3.386 124.504 121.223 -0.176 0.000 2.872 286 L HA 0.083 4.423 4.340 0.000 0.000 0.245 286 L C 1.940 178.672 176.870 -0.230 0.000 1.211 286 L CA -0.233 54.517 54.840 -0.151 0.000 1.013 286 L CB 0.120 42.131 42.059 -0.080 0.000 1.326 286 L HN 0.279 nan 8.230 nan 0.000 0.525 287 T N -0.969 113.354 114.554 -0.384 0.000 2.624 287 T HA -0.218 4.132 4.350 0.000 0.000 0.268 287 T C 1.159 175.505 174.700 -0.591 0.000 1.041 287 T CA 1.574 63.286 62.100 -0.645 0.000 1.159 287 T CB -0.191 67.951 68.868 -1.209 0.000 0.863 287 T HN 0.370 nan 8.240 nan 0.000 0.434 288 H N 0.139 119.080 119.070 -0.215 0.000 2.467 288 H HA 0.674 5.230 4.556 0.000 0.000 0.275 288 H C 0.313 175.594 175.328 -0.078 0.000 1.131 288 H CA -0.543 55.435 56.048 -0.118 0.000 0.989 288 H CB -0.385 29.343 29.762 -0.056 0.000 1.696 288 H HN 0.319 nan 8.280 nan 0.000 0.574 289 A N 1.687 124.499 122.820 -0.013 0.000 2.271 289 A HA 0.551 4.871 4.320 0.000 0.000 0.288 289 A C -2.159 175.408 177.584 -0.027 0.000 1.094 289 A CA -1.386 50.639 52.037 -0.019 0.000 0.828 289 A CB 0.442 19.410 19.000 -0.053 0.000 1.091 289 A HN 0.040 nan 8.150 nan 0.000 0.493 290 P HA 0.274 nan 4.420 nan 0.000 0.278 290 P C 0.003 177.261 177.300 -0.070 0.000 1.238 290 P CA -0.300 62.773 63.100 -0.046 0.000 0.794 290 P CB 1.066 32.739 31.700 -0.044 0.000 0.955 291 S N 0.779 116.428 115.700 -0.085 0.000 2.596 291 S HA 0.093 4.563 4.470 0.000 0.000 0.260 291 S C 0.005 174.491 174.600 -0.191 0.000 1.336 291 S CA -0.286 57.846 58.200 -0.113 0.000 0.993 291 S CB -0.369 62.767 63.200 -0.107 0.000 0.923 291 S HN 0.506 nan 8.310 nan 0.000 0.567 292 D N -0.169 120.059 120.400 -0.287 0.000 2.737 292 D HA -0.126 4.514 4.640 0.000 0.000 0.233 292 D C 0.519 176.586 176.300 -0.389 0.000 1.155 292 D CA 1.264 54.841 54.000 -0.705 0.000 0.667 292 D CB -1.838 38.434 40.800 -0.880 0.000 1.060 292 D HN 0.450 nan 8.370 nan 0.000 0.427 293 S N -1.246 114.391 115.700 -0.106 0.000 2.499 293 S HA 0.251 4.721 4.470 0.000 0.000 0.225 293 S C 1.036 175.688 174.600 0.086 0.000 1.050 293 S CA -0.004 58.187 58.200 -0.015 0.000 0.928 293 S CB 1.100 64.281 63.200 -0.031 0.000 0.803 293 S HN 0.326 nan 8.310 nan 0.000 0.506 294 I N 2.768 123.411 120.570 0.122 0.000 2.436 294 I HA 0.373 4.543 4.170 0.000 0.000 0.289 294 I C -0.669 175.562 176.117 0.189 0.000 1.010 294 I CA -0.626 60.742 61.300 0.113 0.000 1.098 294 I CB 1.966 39.955 38.000 -0.019 0.000 1.266 294 I HN 0.193 nan 8.210 nan 0.000 0.434 295 E N 5.990 126.275 120.200 0.142 0.000 2.244 295 E HA 0.535 4.885 4.350 0.000 0.000 0.266 295 E C -1.511 175.081 176.600 -0.012 0.000 0.914 295 E CA -0.861 55.539 56.400 -0.001 0.000 0.794 295 E CB 2.091 31.736 29.700 -0.091 0.000 1.210 295 E HN 0.531 nan 8.360 nan 0.000 0.414 296 Y N 0.027 120.186 120.300 -0.235 0.000 2.364 296 Y HA 0.593 5.143 4.550 0.000 0.000 0.340 296 Y C -1.392 174.277 175.900 -0.385 0.000 0.975 296 Y CA -1.084 56.833 58.100 -0.306 0.000 1.089 296 Y CB 1.563 39.937 38.460 -0.143 0.000 1.192 296 Y HN 0.346 nan 8.280 nan 0.000 0.454 297 D N 5.093 125.277 120.400 -0.359 0.000 2.340 297 D HA 0.610 5.250 4.640 0.000 0.000 0.240 297 D C -0.863 175.295 176.300 -0.236 0.000 1.001 297 D CA -0.385 53.409 54.000 -0.343 0.000 0.888 297 D CB 2.825 43.492 40.800 -0.222 0.000 1.310 297 D HN 0.668 nan 8.370 nan 0.000 0.474 298 L N 0.378 121.494 121.223 -0.179 0.000 2.388 298 L HA 0.684 5.024 4.340 0.000 0.000 0.264 298 L C -0.584 176.235 176.870 -0.086 0.000 0.998 298 L CA -1.137 53.657 54.840 -0.077 0.000 0.817 298 L CB 2.159 44.181 42.059 -0.061 0.000 1.338 298 L HN 0.405 nan 8.230 nan 0.000 0.414 299 A N 3.987 126.773 122.820 -0.056 0.000 2.271 299 A HA 0.827 5.147 4.320 0.000 0.000 0.317 299 A C -0.894 176.630 177.584 -0.100 0.000 1.245 299 A CA -0.332 51.671 52.037 -0.057 0.000 0.857 299 A CB 0.478 19.469 19.000 -0.015 0.000 1.175 299 A HN 0.602 nan 8.150 nan 0.000 0.512 300 L N 1.936 123.100 121.223 -0.098 0.000 2.370 300 L HA 0.400 4.740 4.340 0.000 0.000 0.266 300 L C 0.882 177.706 176.870 -0.076 0.000 1.002 300 L CA -0.542 54.230 54.840 -0.115 0.000 0.818 300 L CB 2.195 44.184 42.059 -0.116 0.000 1.325 300 L HN 0.847 nan 8.230 nan 0.000 0.418 301 Q N 0.567 120.324 119.800 -0.071 0.000 2.424 301 Q HA 0.190 4.530 4.340 0.000 0.000 0.204 301 Q C -0.357 175.622 176.000 -0.034 0.000 0.933 301 Q CA 0.495 56.272 55.803 -0.043 0.000 0.929 301 Q CB 0.470 29.187 28.738 -0.035 0.000 1.037 301 Q HN 0.511 nan 8.270 nan 0.000 0.511 302 N N 0.687 119.363 118.700 -0.040 0.000 2.277 302 N HA 0.084 4.824 4.740 0.000 0.000 0.286 302 N C -1.427 174.066 175.510 -0.029 0.000 1.140 302 N CA -0.401 52.633 53.050 -0.026 0.000 0.799 302 N CB 1.845 40.322 38.487 -0.015 0.000 1.596 302 N HN 0.019 nan 8.380 nan 0.000 0.473 303 Q N 1.429 121.218 119.800 -0.019 0.000 2.244 303 Q HA 0.068 4.408 4.340 0.000 0.000 0.278 303 Q C -1.155 174.842 176.000 -0.006 0.000 1.093 303 Q CA 0.566 56.358 55.803 -0.018 0.000 0.916 303 Q CB 0.307 29.039 28.738 -0.010 0.000 1.159 303 Q HN 0.372 nan 8.270 nan 0.000 0.384 304 D N 2.666 123.058 120.400 -0.013 0.000 2.592 304 D HA 0.374 5.014 4.640 0.000 0.000 0.263 304 D C -1.002 175.301 176.300 0.004 0.000 1.132 304 D CA -0.652 53.354 54.000 0.010 0.000 0.996 304 D CB 1.088 41.889 40.800 0.002 0.000 1.442 304 D HN 0.451 nan 8.370 nan 0.000 0.486 305 N N -0.269 118.459 118.700 0.046 0.000 2.456 305 N HA 0.421 5.161 4.740 0.000 0.000 0.288 305 N C -0.759 174.622 175.510 -0.216 0.000 1.059 305 N CA -0.313 52.726 53.050 -0.019 0.000 0.946 305 N CB 1.761 40.373 38.487 0.209 0.000 1.150 305 N HN 0.063 nan 8.380 nan 0.000 0.479 306 V N 2.784 122.418 119.914 -0.465 0.000 2.513 306 V HA 0.416 4.536 4.120 0.000 0.000 0.299 306 V C -0.961 174.632 176.094 -0.835 0.000 1.035 306 V CA -0.633 61.396 62.300 -0.451 0.000 0.889 306 V CB 0.696 32.371 31.823 -0.246 0.000 0.988 306 V HN 0.481 nan 8.190 nan 0.000 0.440 307 Y N 1.901 121.960 120.300 -0.403 0.000 2.350 307 Y HA 0.581 5.131 4.550 0.000 0.000 0.338 307 Y C 0.328 175.949 175.900 -0.465 0.000 0.961 307 Y CA -0.443 57.332 58.100 -0.541 0.000 1.100 307 Y CB 2.228 40.090 38.460 -0.996 0.000 1.179 307 Y HN 0.552 nan 8.280 nan 0.000 0.454 308 S N 5.187 120.768 115.700 -0.199 0.000 2.596 308 S HA 0.515 4.985 4.470 0.000 0.000 0.318 308 S C -1.359 173.023 174.600 -0.364 0.000 1.097 308 S CA -0.645 57.348 58.200 -0.346 0.000 1.080 308 S CB 0.324 63.215 63.200 -0.515 0.000 0.991 308 S HN 0.723 nan 8.310 nan 0.000 0.471 309 L N 6.290 127.364 121.223 -0.249 0.000 2.262 309 L HA 0.564 4.904 4.340 0.000 0.000 0.288 309 L C -1.618 175.151 176.870 -0.169 0.000 1.035 309 L CA -0.788 53.988 54.840 -0.107 0.000 0.820 309 L CB 0.330 42.421 42.059 0.054 0.000 1.204 309 L HN 0.702 nan 8.230 nan 0.000 0.424 310 Y N 4.193 124.544 120.300 0.085 0.000 2.350 310 Y HA 0.277 4.827 4.550 0.000 0.000 0.340 310 Y C 0.233 176.156 175.900 0.039 0.000 1.006 310 Y CA -0.514 57.656 58.100 0.117 0.000 1.166 310 Y CB 1.445 39.996 38.460 0.153 0.000 1.168 310 Y HN 0.210 nan 8.280 nan 0.000 0.502 311 V N 4.701 124.748 119.914 0.221 0.000 2.284 311 V HA 0.305 4.425 4.120 0.000 0.000 0.260 311 V C -0.105 176.069 176.094 0.133 0.000 1.084 311 V CA -0.080 62.291 62.300 0.119 0.000 0.894 311 V CB -0.309 31.584 31.823 0.117 0.000 1.119 311 V HN 0.815 nan 8.190 nan 0.000 0.484 312 S N 3.430 119.129 115.700 -0.001 0.000 2.751 312 S HA 0.932 5.402 4.470 0.000 0.000 0.310 312 S C -1.038 173.558 174.600 -0.006 0.000 1.128 312 S CA -0.589 57.531 58.200 -0.134 0.000 0.931 312 S CB 2.144 65.018 63.200 -0.543 0.000 1.177 312 S HN 0.687 nan 8.310 nan 0.000 0.530 313 Y N -2.352 117.836 120.300 -0.187 0.000 2.655 313 Y HA 0.871 5.421 4.550 0.000 0.000 0.336 313 Y C -1.487 174.326 175.900 -0.144 0.000 1.154 313 Y CA -1.256 56.766 58.100 -0.129 0.000 1.055 313 Y CB 0.553 38.980 38.460 -0.054 0.000 1.295 313 Y HN 0.361 nan 8.280 nan 0.000 0.465 314 V N 2.282 122.237 119.914 0.067 0.000 2.841 314 V HA 0.421 4.541 4.120 0.000 0.000 0.310 314 V C -0.844 175.295 176.094 0.075 0.000 1.090 314 V CA -0.993 61.283 62.300 -0.039 0.000 0.930 314 V CB 2.174 33.933 31.823 -0.106 0.000 1.014 314 V HN 0.736 nan 8.190 nan 0.000 0.425 315 L N 6.382 127.651 121.223 0.077 0.000 2.264 315 L HA 0.377 4.717 4.340 0.000 0.000 0.287 315 L C -1.154 175.718 176.870 0.003 0.000 1.039 315 L CA -1.458 53.457 54.840 0.124 0.000 0.829 315 L CB 1.677 43.901 42.059 0.276 0.000 1.211 315 L HN 0.487 nan 8.230 nan 0.000 0.427 316 P HA -0.203 nan 4.420 nan 0.000 0.219 316 P C 0.379 177.358 177.300 -0.535 0.000 1.146 316 P CA 1.487 64.332 63.100 -0.425 0.000 0.808 316 P CB 0.050 31.350 31.700 -0.667 0.000 0.779 317 Y N -2.573 117.792 120.300 0.109 0.000 2.722 317 Y HA 0.217 4.767 4.550 0.000 0.000 0.314 317 Y C 1.924 177.902 175.900 0.129 0.000 1.008 317 Y CA -1.044 57.117 58.100 0.102 0.000 1.294 317 Y CB -0.545 37.954 38.460 0.065 0.000 1.231 317 Y HN -0.190 nan 8.280 nan 0.000 0.558 318 Y N 1.472 121.823 120.300 0.085 0.000 2.030 318 Y HA -0.366 4.184 4.550 0.000 0.000 0.274 318 Y C 1.817 177.785 175.900 0.115 0.000 1.153 318 Y CA 2.232 60.377 58.100 0.075 0.000 1.115 318 Y CB -0.011 38.450 38.460 0.003 0.000 0.969 318 Y HN 0.237 nan 8.280 nan 0.000 0.488 319 D N -0.151 120.434 120.400 0.309 0.000 2.104 319 D HA -0.262 4.378 4.640 0.000 0.000 0.194 319 D C 2.113 178.457 176.300 0.074 0.000 0.994 319 D CA 1.751 55.865 54.000 0.190 0.000 0.830 319 D CB -0.698 40.248 40.800 0.245 0.000 0.959 319 D HN 0.544 nan 8.370 nan 0.000 0.452 320 Q N -0.017 119.854 119.800 0.118 0.000 2.248 320 Q HA -0.105 4.235 4.340 0.000 0.000 0.208 320 Q C 0.924 176.943 176.000 0.031 0.000 0.984 320 Q CA 0.579 56.429 55.803 0.079 0.000 0.875 320 Q CB -0.074 28.730 28.738 0.111 0.000 0.910 320 Q HN 0.287 nan 8.270 nan 0.000 0.433 321 L N 0.695 121.925 121.223 0.011 0.000 2.533 321 L HA 0.133 4.473 4.340 0.000 0.000 0.239 321 L C 0.366 177.183 176.870 -0.088 0.000 1.376 321 L CA -0.244 54.575 54.840 -0.035 0.000 1.240 321 L CB 0.042 42.075 42.059 -0.043 0.000 1.487 321 L HN 0.109 nan 8.230 nan 0.000 0.419 322 A N 0.109 122.899 122.820 -0.050 0.000 2.606 322 A HA 0.491 4.811 4.320 0.000 0.000 0.290 322 A C 1.642 179.211 177.584 -0.025 0.000 1.174 322 A CA 0.247 52.255 52.037 -0.048 0.000 0.958 322 A CB 0.284 19.265 19.000 -0.032 0.000 1.194 322 A HN 0.453 nan 8.150 nan 0.000 0.526 323 A N -0.620 122.188 122.820 -0.020 0.000 2.255 323 A HA 0.463 4.783 4.320 0.000 0.000 0.206 323 A C 1.271 178.849 177.584 -0.011 0.000 1.193 323 A CA 0.884 52.914 52.037 -0.012 0.000 0.794 323 A CB -1.290 17.704 19.000 -0.009 0.000 0.794 323 A HN 1.261 nan 8.150 nan 0.000 0.481 324 L N 0.000 121.214 121.223 -0.015 0.000 2.949 324 L HA 0.000 4.340 4.340 0.000 0.000 0.249 324 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 324 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502