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 2wr8_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMITLTTD FGLKGPYVGE MKVAMLRINP NAKIVDVTHS VTRHSILEGS DATA SEQUENCE FVMEQVVKYS PKGTVHVGVI DPGVGXERRA IVIEGDQYLV VPDNGLATLP DATA SEQUENCE LKHIKVKSVY EIIPDKIRKF TGWEISSTFH GRDIFGPAGA LIEKGIHPEE DATA SEQUENCE FGREIPVDSI VKLNVEPRKE GDVWILKVIY IDDFGNVILN LENYEKPRTV DATA SEQUENCE ELLDFNLRLP YLETYGLVEK GEMLALPGSH DYLEIAVNMG SAAERLNVKV DATA SEQUENCE GDELRVRLL 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 3.971 3.960 0.018 0.000 0.244 -2 G C 0.000 174.863 174.900 -0.062 0.000 0.946 -2 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 -1 S N 0.121 115.768 115.700 -0.088 0.000 2.371 -1 S HA 0.193 4.674 4.470 0.018 0.000 0.221 -1 S C 0.825 175.204 174.600 -0.367 0.000 1.036 -1 S CA 0.462 58.529 58.200 -0.221 0.000 0.965 -1 S CB 0.001 63.057 63.200 -0.239 0.000 0.845 -1 S HN 0.541 nan 8.310 nan 0.000 0.475 0 H N -0.557 118.501 119.070 -0.020 0.000 2.670 0 H HA 0.404 4.971 4.556 0.018 0.000 0.361 0 H C -0.439 174.867 175.328 -0.037 0.000 1.169 0 H CA -0.793 55.242 56.048 -0.020 0.000 1.198 0 H CB 1.035 30.788 29.762 -0.014 0.000 1.700 0 H HN 0.155 nan 8.280 nan 0.000 0.542 1 M N 1.483 121.141 119.600 0.096 0.000 2.245 1 M HA 0.176 4.667 4.480 0.018 0.000 0.330 1 M C -0.542 175.738 176.300 -0.032 0.000 1.098 1 M CA 0.515 55.826 55.300 0.018 0.000 1.172 1 M CB 0.258 32.861 32.600 0.005 0.000 1.467 1 M HN 0.370 nan 8.290 nan 0.000 0.454 2 I N 2.861 123.406 120.570 -0.042 0.000 2.410 2 I HA 0.306 4.487 4.170 0.018 0.000 0.286 2 I C -0.109 175.980 176.117 -0.046 0.000 1.009 2 I CA -0.776 60.485 61.300 -0.066 0.000 1.111 2 I CB 1.690 39.673 38.000 -0.029 0.000 1.262 2 I HN 0.641 nan 8.210 nan 0.000 0.443 3 T N 5.054 119.559 114.554 -0.081 0.000 2.928 3 T HA 0.755 5.116 4.350 0.018 0.000 0.284 3 T C -0.506 174.211 174.700 0.028 0.000 1.008 3 T CA -0.689 61.409 62.100 -0.004 0.000 1.057 3 T CB 1.472 70.382 68.868 0.070 0.000 1.018 3 T HN 0.378 nan 8.240 nan 0.000 0.493 4 L N 2.110 123.343 121.223 0.018 0.000 2.381 4 L HA 0.558 4.909 4.340 0.018 0.000 0.274 4 L C -0.379 176.389 176.870 -0.170 0.000 0.988 4 L CA -0.827 54.009 54.840 -0.006 0.000 0.824 4 L CB 2.395 44.525 42.059 0.118 0.000 1.263 4 L HN 0.805 nan 8.230 nan 0.000 0.410 5 T N 0.904 115.348 114.554 -0.184 0.000 2.881 5 T HA 0.649 5.010 4.350 0.018 0.000 0.291 5 T C -0.199 174.326 174.700 -0.293 0.000 0.990 5 T CA -0.599 61.342 62.100 -0.265 0.000 0.976 5 T CB 1.904 70.680 68.868 -0.154 0.000 0.970 5 T HN 0.775 nan 8.240 nan 0.000 0.438 6 T N -1.045 113.289 114.554 -0.366 0.000 2.787 6 T HA 0.539 4.900 4.350 0.018 0.000 0.297 6 T C -0.822 173.755 174.700 -0.206 0.000 1.221 6 T CA -0.807 61.046 62.100 -0.411 0.000 1.006 6 T CB 1.947 70.235 68.868 -0.967 0.000 1.328 6 T HN 0.412 nan 8.240 nan 0.000 0.509 7 D N -0.154 120.179 120.400 -0.111 0.000 2.463 7 D HA 0.154 4.804 4.640 0.018 0.000 0.224 7 D C 0.700 177.132 176.300 0.221 0.000 1.174 7 D CA -0.505 53.521 54.000 0.044 0.000 0.829 7 D CB -0.371 40.449 40.800 0.033 0.000 0.993 7 D HN 0.347 nan 8.370 nan 0.000 0.497 8 F N 2.216 122.254 119.950 0.147 0.000 2.293 8 F HA 0.261 4.799 4.527 0.018 0.000 0.300 8 F C 1.960 177.868 175.800 0.179 0.000 1.086 8 F CA 0.705 58.800 58.000 0.157 0.000 1.375 8 F CB -0.903 38.225 39.000 0.214 0.000 1.045 8 F HN 0.282 nan 8.300 nan 0.000 0.516 9 G N -0.156 108.841 108.800 0.327 0.000 2.707 9 G HA2 -0.194 3.777 3.960 0.018 0.000 0.686 9 G HA3 -0.194 3.777 3.960 0.018 0.000 0.686 9 G C 0.164 175.161 174.900 0.162 0.000 1.315 9 G CA -0.316 44.901 45.100 0.195 0.000 0.832 9 G HN 0.184 nan 8.290 nan 0.000 0.573 10 L N -0.323 120.951 121.223 0.085 0.000 2.556 10 L HA 0.325 4.676 4.340 0.018 0.000 0.226 10 L C 1.596 178.459 176.870 -0.013 0.000 1.089 10 L CA 0.466 55.331 54.840 0.042 0.000 0.864 10 L CB 0.128 42.215 42.059 0.046 0.000 1.067 10 L HN 0.501 nan 8.230 nan 0.000 0.477 11 K N 1.458 121.838 120.400 -0.033 0.000 2.250 11 K HA 0.499 4.830 4.320 0.018 0.000 0.280 11 K C -0.108 176.396 176.600 -0.159 0.000 1.098 11 K CA 0.304 56.546 56.287 -0.075 0.000 0.916 11 K CB 0.353 32.818 32.500 -0.059 0.000 1.209 11 K HN 0.130 nan 8.250 nan 0.000 0.461 12 G N 3.539 112.228 108.800 -0.186 0.000 2.325 12 G HA2 -0.081 3.889 3.960 0.018 0.000 0.285 12 G HA3 -0.081 3.889 3.960 0.018 0.000 0.285 12 G C -2.465 172.268 174.900 -0.279 0.000 1.303 12 G CA -0.666 44.250 45.100 -0.307 0.000 0.970 12 G HN 0.433 nan 8.290 nan 0.000 0.490 13 P HA 0.191 nan 4.420 nan 0.000 0.261 13 P C 0.973 178.270 177.300 -0.004 0.000 1.268 13 P CA 0.423 63.435 63.100 -0.147 0.000 0.833 13 P CB 0.089 31.728 31.700 -0.101 0.000 1.231 14 Y N 0.311 120.587 120.300 -0.040 0.000 2.114 14 Y HA -0.178 4.385 4.550 0.021 0.000 0.284 14 Y C 2.595 178.660 175.900 0.276 0.000 1.143 14 Y CA 0.425 58.517 58.100 -0.014 0.000 1.135 14 Y CB -0.918 37.281 38.460 -0.434 0.000 0.980 14 Y HN -0.280 nan 8.280 nan 0.000 0.499 15 V N -0.013 120.089 119.914 0.314 0.000 2.295 15 V HA -0.281 3.850 4.120 0.018 0.000 0.246 15 V C 2.534 178.705 176.094 0.128 0.000 1.049 15 V CA 1.977 64.377 62.300 0.166 0.000 1.024 15 V CB -1.450 30.227 31.823 -0.244 0.000 0.648 15 V HN 0.621 nan 8.190 nan 0.000 0.447 16 G N -0.609 108.241 108.800 0.082 0.000 2.446 16 G HA2 -0.257 3.714 3.960 0.018 0.000 0.217 16 G HA3 -0.257 3.714 3.960 0.018 0.000 0.217 16 G C 1.451 176.398 174.900 0.078 0.000 1.168 16 G CA 0.982 46.117 45.100 0.057 0.000 0.771 16 G HN 0.567 nan 8.290 nan 0.000 0.551 17 E N -0.478 119.798 120.200 0.127 0.000 2.049 17 E HA -0.197 4.164 4.350 0.018 0.000 0.198 17 E C 2.364 178.994 176.600 0.050 0.000 1.007 17 E CA 1.243 57.698 56.400 0.091 0.000 0.809 17 E CB -0.242 29.583 29.700 0.207 0.000 0.749 17 E HN 0.477 nan 8.360 nan 0.000 0.450 18 M N 0.907 120.589 119.600 0.137 0.000 2.080 18 M HA -0.249 4.242 4.480 0.018 0.000 0.260 18 M C 1.917 178.279 176.300 0.103 0.000 1.068 18 M CA 1.719 57.087 55.300 0.112 0.000 1.109 18 M CB 0.058 32.827 32.600 0.282 0.000 1.342 18 M HN -0.092 nan 8.290 nan 0.000 0.405 19 K N -0.373 120.088 120.400 0.102 0.000 2.026 19 K HA -0.155 4.176 4.320 0.018 0.000 0.208 19 K C 1.815 178.445 176.600 0.050 0.000 1.048 19 K CA 1.854 58.186 56.287 0.075 0.000 0.929 19 K CB -0.544 31.995 32.500 0.065 0.000 0.713 19 K HN 0.506 nan 8.250 nan 0.000 0.439 20 V N -1.234 118.699 119.914 0.032 0.000 2.515 20 V HA -0.118 4.013 4.120 0.018 0.000 0.250 20 V C 2.214 178.324 176.094 0.025 0.000 1.058 20 V CA 1.674 63.982 62.300 0.013 0.000 1.064 20 V CB -0.910 30.904 31.823 -0.015 0.000 0.675 20 V HN 0.214 nan 8.190 nan 0.000 0.461 21 A N 0.543 123.383 122.820 0.034 0.000 1.908 21 A HA -0.155 4.176 4.320 0.018 0.000 0.218 21 A C 2.288 179.964 177.584 0.153 0.000 1.181 21 A CA 2.527 54.653 52.037 0.147 0.000 0.627 21 A CB -0.600 18.523 19.000 0.206 0.000 0.818 21 A HN 0.579 nan 8.150 nan 0.000 0.445 22 M N -0.873 118.780 119.600 0.088 0.000 2.086 22 M HA -0.100 4.391 4.480 0.018 0.000 0.261 22 M C 2.050 178.370 176.300 0.033 0.000 1.067 22 M CA 1.450 56.779 55.300 0.049 0.000 1.116 22 M CB -0.435 32.192 32.600 0.044 0.000 1.348 22 M HN 0.351 nan 8.290 nan 0.000 0.407 23 L N -0.952 120.294 121.223 0.038 0.000 2.240 23 L HA -0.103 4.248 4.340 0.018 0.000 0.211 23 L C 2.551 179.440 176.870 0.032 0.000 1.106 23 L CA 0.690 55.545 54.840 0.026 0.000 0.793 23 L CB -0.473 41.600 42.059 0.023 0.000 0.927 23 L HN 0.229 nan 8.230 nan 0.000 0.446 24 R N 0.277 120.809 120.500 0.053 0.000 2.094 24 R HA -0.191 4.160 4.340 0.018 0.000 0.239 24 R C 2.246 178.582 176.300 0.059 0.000 1.137 24 R CA 1.741 57.884 56.100 0.071 0.000 0.943 24 R CB -0.411 29.969 30.300 0.134 0.000 0.850 24 R HN 0.319 nan 8.270 nan 0.000 0.433 25 I N -0.080 120.519 120.570 0.049 0.000 2.286 25 I HA -0.167 4.014 4.170 0.018 0.000 0.245 25 I C 0.858 176.967 176.117 -0.014 0.000 1.104 25 I CA 0.757 62.062 61.300 0.007 0.000 1.397 25 I CB 0.012 37.988 38.000 -0.040 0.000 1.072 25 I HN 0.091 nan 8.210 nan 0.000 0.417 26 N N 0.440 119.132 118.700 -0.014 0.000 2.762 26 N HA 0.189 4.940 4.740 0.018 0.000 0.252 26 N C -2.134 173.372 175.510 -0.008 0.000 1.269 26 N CA -1.958 51.078 53.050 -0.022 0.000 0.799 26 N CB 0.963 39.425 38.487 -0.041 0.000 1.173 26 N HN -0.146 nan 8.380 nan 0.000 0.516 27 P HA 0.005 nan 4.420 nan 0.000 0.222 27 P C 0.365 177.665 177.300 -0.001 0.000 1.147 27 P CA 0.984 64.086 63.100 0.003 0.000 0.790 27 P CB 0.409 32.111 31.700 0.005 0.000 0.780 28 N N -0.719 117.977 118.700 -0.006 0.000 2.270 28 N HA 0.140 4.891 4.740 0.018 0.000 0.198 28 N C 0.426 175.930 175.510 -0.010 0.000 1.117 28 N CA -0.062 52.983 53.050 -0.009 0.000 0.845 28 N CB -0.108 38.371 38.487 -0.013 0.000 0.980 28 N HN 0.042 nan 8.380 nan 0.000 0.486 29 A N 1.159 123.974 122.820 -0.008 0.000 2.540 29 A HA 0.036 4.367 4.320 0.018 0.000 0.239 29 A C 0.351 177.935 177.584 -0.001 0.000 1.061 29 A CA 0.337 52.370 52.037 -0.007 0.000 0.758 29 A CB 0.200 19.196 19.000 -0.006 0.000 0.991 29 A HN 0.116 nan 8.150 nan 0.000 0.502 30 K N 2.719 123.118 120.400 -0.001 0.000 2.300 30 K HA 0.412 4.743 4.320 0.018 0.000 0.264 30 K C -1.157 175.448 176.600 0.009 0.000 1.083 30 K CA 0.217 56.507 56.287 0.004 0.000 0.958 30 K CB 0.821 33.321 32.500 -0.001 0.000 1.318 30 K HN 0.614 nan 8.250 nan 0.000 0.448 31 I N 3.187 123.768 120.570 0.018 0.000 2.321 31 I HA 0.174 4.355 4.170 0.018 0.000 0.291 31 I C -0.376 175.763 176.117 0.036 0.000 0.998 31 I CA -1.010 60.307 61.300 0.029 0.000 1.227 31 I CB 1.542 39.567 38.000 0.042 0.000 1.368 31 I HN 0.142 nan 8.210 nan 0.000 0.466 32 V N 5.647 125.581 119.914 0.034 0.000 2.378 32 V HA 0.236 4.367 4.120 0.018 0.000 0.288 32 V C -0.215 175.906 176.094 0.044 0.000 1.016 32 V CA -0.845 61.476 62.300 0.035 0.000 0.840 32 V CB 1.485 33.323 31.823 0.025 0.000 0.994 32 V HN 0.581 nan 8.190 nan 0.000 0.431 33 D N 3.263 123.700 120.400 0.062 0.000 2.390 33 D HA 0.211 4.862 4.640 0.018 0.000 0.249 33 D C 0.733 177.025 176.300 -0.013 0.000 1.144 33 D CA 0.115 54.151 54.000 0.061 0.000 0.880 33 D CB 2.530 43.409 40.800 0.133 0.000 1.182 33 D HN 0.248 nan 8.370 nan 0.000 0.451 34 V N 1.786 121.642 119.914 -0.097 0.000 2.398 34 V HA 0.091 4.222 4.120 0.018 0.000 0.236 34 V C 1.071 177.077 176.094 -0.146 0.000 1.054 34 V CA 0.874 63.112 62.300 -0.104 0.000 1.060 34 V CB 0.373 32.136 31.823 -0.102 0.000 0.707 34 V HN 0.663 nan 8.190 nan 0.000 0.480 35 T N -1.865 112.509 114.554 -0.301 0.000 2.886 35 T HA 0.401 4.761 4.350 0.018 0.000 0.330 35 T C -0.946 173.407 174.700 -0.578 0.000 1.488 35 T CA -0.488 61.450 62.100 -0.271 0.000 1.054 35 T CB 1.217 70.006 68.868 -0.132 0.000 1.348 35 T HN 0.380 nan 8.240 nan 0.000 0.489 36 H N 1.907 120.965 119.070 -0.020 0.000 2.767 36 H HA 0.368 4.934 4.556 0.017 0.000 0.260 36 H C 0.506 175.837 175.328 0.005 0.000 1.172 36 H CA -0.209 55.821 56.048 -0.030 0.000 1.048 36 H CB 0.764 30.540 29.762 0.023 0.000 1.697 36 H HN 0.374 nan 8.280 nan 0.000 0.606 37 S N 0.808 116.537 115.700 0.048 0.000 2.664 37 S HA 0.133 4.614 4.470 0.018 0.000 0.245 37 S C 0.703 175.319 174.600 0.027 0.000 1.019 37 S CA -0.233 57.995 58.200 0.047 0.000 0.996 37 S CB 0.908 64.133 63.200 0.041 0.000 0.878 37 S HN -0.018 nan 8.310 nan 0.000 0.493 38 V N 3.117 123.036 119.914 0.008 0.000 2.788 38 V HA 0.008 4.139 4.120 0.018 0.000 0.307 38 V C 0.975 177.072 176.094 0.005 0.000 1.069 38 V CA 0.326 62.635 62.300 0.016 0.000 1.173 38 V CB 0.303 32.120 31.823 -0.009 0.000 0.925 38 V HN 0.366 nan 8.190 nan 0.000 0.492 39 T N 6.079 120.638 114.554 0.009 0.000 2.905 39 T HA 0.050 4.410 4.350 0.018 0.000 0.299 39 T C 0.712 175.372 174.700 -0.068 0.000 1.024 39 T CA -0.136 61.950 62.100 -0.022 0.000 1.151 39 T CB -0.228 68.634 68.868 -0.009 0.000 0.987 39 T HN 0.820 nan 8.240 nan 0.000 0.535 40 R N 3.966 124.376 120.500 -0.151 0.000 2.486 40 R HA -0.108 4.243 4.340 0.018 0.000 0.304 40 R C 0.040 176.086 176.300 -0.423 0.000 0.913 40 R CA -0.023 55.831 56.100 -0.411 0.000 1.124 40 R CB -0.424 29.517 30.300 -0.599 0.000 0.891 40 R HN 0.878 nan 8.270 nan 0.000 0.410 41 H N -1.304 117.798 119.070 0.053 0.000 3.395 41 H HA -0.176 4.392 4.556 0.019 0.000 0.222 41 H C -0.230 175.120 175.328 0.036 0.000 1.099 41 H CA 1.135 57.211 56.048 0.045 0.000 1.182 41 H CB -1.713 28.072 29.762 0.037 0.000 1.188 41 H HN 0.700 nan 8.280 nan 0.000 0.317 42 S N 0.634 116.386 115.700 0.086 0.000 2.494 42 S HA 0.330 4.811 4.470 0.018 0.000 0.312 42 S C 1.578 176.213 174.600 0.058 0.000 1.121 42 S CA -0.370 57.870 58.200 0.067 0.000 1.068 42 S CB -0.439 62.785 63.200 0.040 0.000 1.141 42 S HN 0.312 nan 8.310 nan 0.000 0.527 43 I N 4.505 125.113 120.570 0.063 0.000 2.394 43 I HA -0.138 4.043 4.170 0.018 0.000 0.251 43 I C 2.168 178.311 176.117 0.044 0.000 1.136 43 I CA 0.624 61.952 61.300 0.048 0.000 1.425 43 I CB -0.221 37.808 38.000 0.048 0.000 1.079 43 I HN 0.541 nan 8.210 nan 0.000 0.425 44 L N 1.056 122.307 121.223 0.046 0.000 1.994 44 L HA -0.244 4.107 4.340 0.018 0.000 0.208 44 L C 2.451 179.360 176.870 0.066 0.000 1.071 44 L CA 2.049 56.918 54.840 0.047 0.000 0.745 44 L CB -0.685 41.392 42.059 0.029 0.000 0.892 44 L HN 0.263 nan 8.230 nan 0.000 0.431 45 E N -1.124 119.113 120.200 0.062 0.000 2.072 45 E HA -0.139 4.222 4.350 0.018 0.000 0.191 45 E C 2.115 178.781 176.600 0.110 0.000 0.985 45 E CA 0.944 57.403 56.400 0.098 0.000 0.801 45 E CB -0.489 29.267 29.700 0.095 0.000 0.750 45 E HN 0.598 nan 8.360 nan 0.000 0.452 46 G N 0.264 109.097 108.800 0.054 0.000 2.469 46 G HA2 -0.350 3.621 3.960 0.018 0.000 0.219 46 G HA3 -0.350 3.621 3.960 0.018 0.000 0.219 46 G C 1.720 176.624 174.900 0.008 0.000 1.150 46 G CA 1.031 46.138 45.100 0.011 0.000 0.763 46 G HN 0.337 nan 8.290 nan 0.000 0.561 47 S N -0.331 115.392 115.700 0.037 0.000 2.368 47 S HA -0.106 4.374 4.470 0.018 0.000 0.225 47 S C 2.019 176.641 174.600 0.037 0.000 1.030 47 S CA 1.404 59.622 58.200 0.031 0.000 0.999 47 S CB -0.392 62.838 63.200 0.051 0.000 0.844 47 S HN 0.422 nan 8.310 nan 0.000 0.459 48 F N 1.943 121.856 119.950 -0.061 0.000 2.102 48 F HA -0.092 4.446 4.527 0.017 0.000 0.298 48 F C 1.994 177.710 175.800 -0.140 0.000 1.105 48 F CA 1.626 59.574 58.000 -0.086 0.000 1.239 48 F CB -0.567 38.350 39.000 -0.138 0.000 0.991 48 F HN 0.049 nan 8.300 nan 0.000 0.474 49 V N 1.035 120.842 119.914 -0.177 0.000 2.307 49 V HA -0.341 3.790 4.120 0.018 0.000 0.245 49 V C 2.431 178.347 176.094 -0.296 0.000 1.045 49 V CA 2.331 64.437 62.300 -0.324 0.000 1.024 49 V CB -0.661 31.066 31.823 -0.160 0.000 0.651 49 V HN 0.404 nan 8.190 nan 0.000 0.449 50 M N -0.426 119.059 119.600 -0.191 0.000 2.213 50 M HA -0.207 4.284 4.480 0.018 0.000 0.263 50 M C 2.242 178.410 176.300 -0.219 0.000 1.062 50 M CA 1.872 57.064 55.300 -0.181 0.000 1.105 50 M CB -0.550 31.971 32.600 -0.130 0.000 1.385 50 M HN 0.439 nan 8.290 nan 0.000 0.417 51 E N 0.407 120.486 120.200 -0.201 0.000 2.058 51 E HA -0.245 4.116 4.350 0.018 0.000 0.194 51 E C 2.056 178.512 176.600 -0.240 0.000 0.997 51 E CA 1.297 57.607 56.400 -0.151 0.000 0.801 51 E CB 0.156 29.826 29.700 -0.051 0.000 0.746 51 E HN 0.454 nan 8.360 nan 0.000 0.450 52 Q N 0.027 119.625 119.800 -0.336 0.000 2.079 52 Q HA -0.095 4.256 4.340 0.018 0.000 0.200 52 Q C 2.388 178.361 176.000 -0.044 0.000 0.974 52 Q CA 1.001 56.688 55.803 -0.195 0.000 0.840 52 Q CB -0.353 28.190 28.738 -0.325 0.000 0.898 52 Q HN 0.268 nan 8.270 nan 0.000 0.430 53 V N 0.321 120.170 119.914 -0.107 0.000 2.379 53 V HA -0.161 3.970 4.120 0.018 0.000 0.245 53 V C 2.456 178.536 176.094 -0.024 0.000 1.044 53 V CA 1.036 63.326 62.300 -0.017 0.000 1.036 53 V CB -0.527 31.287 31.823 -0.016 0.000 0.664 53 V HN 0.078 nan 8.190 nan 0.000 0.453 54 V N -0.110 119.678 119.914 -0.210 0.000 2.392 54 V HA -0.311 3.820 4.120 0.018 0.000 0.249 54 V C 2.433 178.436 176.094 -0.153 0.000 1.059 54 V CA 2.085 64.229 62.300 -0.260 0.000 1.051 54 V CB -0.694 30.927 31.823 -0.336 0.000 0.658 54 V HN 0.541 nan 8.190 nan 0.000 0.455 55 K N -1.193 119.058 120.400 -0.248 0.000 2.152 55 K HA -0.167 4.164 4.320 0.018 0.000 0.206 55 K C 1.688 178.027 176.600 -0.435 0.000 1.048 55 K CA 1.740 57.776 56.287 -0.417 0.000 0.933 55 K CB -0.175 31.999 32.500 -0.543 0.000 0.721 55 K HN 0.568 nan 8.250 nan 0.000 0.447 56 Y N -0.109 120.135 120.300 -0.093 0.000 2.467 56 Y HA 0.188 4.749 4.550 0.018 0.000 0.250 56 Y C 0.415 176.318 175.900 0.005 0.000 1.155 56 Y CA -0.465 57.610 58.100 -0.041 0.000 1.249 56 Y CB 0.812 39.251 38.460 -0.035 0.000 1.146 56 Y HN -0.190 nan 8.280 nan 0.000 0.524 57 S N 2.469 118.246 115.700 0.129 0.000 2.610 57 S HA 0.292 4.773 4.470 0.018 0.000 0.273 57 S C -2.358 172.307 174.600 0.107 0.000 1.274 57 S CA -1.255 57.036 58.200 0.151 0.000 1.023 57 S CB 0.680 64.035 63.200 0.259 0.000 0.962 57 S HN -0.007 nan 8.310 nan 0.000 0.523 58 P HA 0.274 nan 4.420 nan 0.000 0.274 58 P C -0.792 176.567 177.300 0.098 0.000 1.237 58 P CA -0.709 62.447 63.100 0.092 0.000 0.793 58 P CB 0.407 32.168 31.700 0.103 0.000 0.977 59 K N 0.528 120.974 120.400 0.076 0.000 2.469 59 K HA 0.291 4.622 4.320 0.018 0.000 0.274 59 K C 1.593 178.207 176.600 0.024 0.000 0.983 59 K CA 1.021 57.339 56.287 0.050 0.000 0.974 59 K CB -1.005 31.517 32.500 0.037 0.000 0.913 59 K HN 0.878 nan 8.250 nan 0.000 0.493 60 G N 1.414 110.168 108.800 -0.076 0.000 2.217 60 G HA2 -0.281 3.690 3.960 0.018 0.000 0.246 60 G HA3 -0.281 3.690 3.960 0.018 0.000 0.246 60 G C 0.247 174.936 174.900 -0.352 0.000 0.990 60 G CA 0.435 45.297 45.100 -0.396 0.000 0.627 60 G HN 0.584 nan 8.290 nan 0.000 0.522 61 T N 1.006 115.518 114.554 -0.071 0.000 2.940 61 T HA 0.416 4.777 4.350 0.018 0.000 0.309 61 T C 0.418 175.030 174.700 -0.147 0.000 1.056 61 T CA 0.433 62.478 62.100 -0.092 0.000 1.137 61 T CB 2.174 70.980 68.868 -0.103 0.000 0.976 61 T HN 0.588 nan 8.240 nan 0.000 0.547 62 V N 4.840 124.612 119.914 -0.238 0.000 2.384 62 V HA 0.268 4.399 4.120 0.018 0.000 0.287 62 V C -0.119 175.799 176.094 -0.293 0.000 1.020 62 V CA -0.817 61.401 62.300 -0.138 0.000 0.850 62 V CB 0.956 32.708 31.823 -0.119 0.000 0.987 62 V HN 0.844 nan 8.190 nan 0.000 0.436 63 H N 3.785 122.904 119.070 0.082 0.000 2.595 63 H HA 0.433 5.000 4.556 0.017 0.000 0.313 63 H C -0.716 174.636 175.328 0.039 0.000 1.023 63 H CA -0.440 55.636 56.048 0.046 0.000 1.218 63 H CB 1.992 31.773 29.762 0.032 0.000 1.403 63 H HN 0.376 nan 8.280 nan 0.000 0.477 64 V N 3.150 123.127 119.914 0.104 0.000 2.383 64 V HA 0.427 4.558 4.120 0.018 0.000 0.275 64 V C 0.762 176.861 176.094 0.008 0.000 1.036 64 V CA -0.542 61.800 62.300 0.070 0.000 0.889 64 V CB 1.503 33.379 31.823 0.088 0.000 0.985 64 V HN 0.912 nan 8.190 nan 0.000 0.459 65 G N 3.328 112.088 108.800 -0.066 0.000 2.609 65 G HA2 0.614 4.585 3.960 0.018 0.000 0.308 65 G HA3 0.614 4.585 3.960 0.018 0.000 0.308 65 G C -1.231 173.521 174.900 -0.247 0.000 1.369 65 G CA -0.436 44.584 45.100 -0.133 0.000 0.958 65 G HN 0.566 nan 8.290 nan 0.000 0.499 66 V N 3.409 123.192 119.914 -0.218 0.000 2.443 66 V HA 0.334 4.465 4.120 0.018 0.000 0.272 66 V C -0.931 175.121 176.094 -0.071 0.000 1.002 66 V CA -0.512 61.687 62.300 -0.169 0.000 0.840 66 V CB 0.712 32.577 31.823 0.070 0.000 1.042 66 V HN 0.604 nan 8.190 nan 0.000 0.446 67 I N 2.921 123.472 120.570 -0.031 0.000 2.411 67 I HA 0.576 4.757 4.170 0.018 0.000 0.284 67 I C -0.264 175.910 176.117 0.094 0.000 1.012 67 I CA 0.213 61.548 61.300 0.057 0.000 1.119 67 I CB 1.720 39.735 38.000 0.025 0.000 1.261 67 I HN 0.388 nan 8.210 nan 0.000 0.448 68 D N 7.549 128.049 120.400 0.166 0.000 2.945 68 D HA 0.287 4.938 4.640 0.018 0.000 0.340 68 D C -1.697 174.679 176.300 0.126 0.000 1.240 68 D CA -1.338 52.754 54.000 0.154 0.000 0.749 68 D CB 1.166 42.100 40.800 0.224 0.000 1.217 68 D HN 0.150 nan 8.370 nan 0.000 0.514 69 P HA -0.003 nan 4.420 nan 0.000 0.218 69 P C 1.213 178.498 177.300 -0.025 0.000 1.149 69 P CA 0.660 63.759 63.100 -0.001 0.000 0.817 69 P CB 0.278 31.938 31.700 -0.066 0.000 0.785 70 G N 0.317 109.127 108.800 0.016 0.000 3.383 70 G HA2 0.126 4.097 3.960 0.018 0.000 0.251 70 G HA3 0.126 4.097 3.960 0.018 0.000 0.251 70 G C 0.266 175.184 174.900 0.030 0.000 1.203 70 G CA -0.222 44.888 45.100 0.018 0.000 0.852 70 G HN 0.276 nan 8.290 nan 0.000 0.531 71 V N 0.693 120.619 119.914 0.019 0.000 2.788 71 V HA 0.541 4.672 4.120 0.018 0.000 0.307 71 V C 0.753 176.817 176.094 -0.049 0.000 1.069 71 V CA 1.461 63.745 62.300 -0.026 0.000 1.173 71 V CB 0.683 32.435 31.823 -0.118 0.000 0.925 71 V HN 0.883 nan 8.190 nan 0.000 0.492 75 R N 0.105 120.660 120.500 0.091 0.000 2.679 75 R HA 0.349 4.700 4.340 0.018 0.000 0.268 75 R C 0.183 176.566 176.300 0.139 0.000 1.044 75 R CA 0.030 56.196 56.100 0.109 0.000 1.105 75 R CB 0.766 31.136 30.300 0.117 0.000 0.989 75 R HN -0.087 nan 8.270 nan 0.000 0.447 76 R N 1.268 121.850 120.500 0.137 0.000 2.531 76 R HA 0.444 4.795 4.340 0.018 0.000 0.273 76 R C -0.453 175.985 176.300 0.230 0.000 1.070 76 R CA -0.299 55.891 56.100 0.151 0.000 1.112 76 R CB 1.384 31.758 30.300 0.122 0.000 1.049 76 R HN 0.793 nan 8.270 nan 0.000 0.508 77 A N 3.646 126.603 122.820 0.228 0.000 2.276 77 A HA 0.543 4.874 4.320 0.018 0.000 0.316 77 A C -0.036 177.733 177.584 0.308 0.000 1.229 77 A CA -0.738 51.510 52.037 0.352 0.000 0.851 77 A CB 0.213 19.218 19.000 0.009 0.000 1.165 77 A HN 0.779 nan 8.150 nan 0.000 0.513 78 I N -0.283 120.513 120.570 0.376 0.000 2.785 78 I HA 0.800 4.981 4.170 0.018 0.000 0.302 78 I C -1.063 175.240 176.117 0.311 0.000 1.069 78 I CA -1.213 60.257 61.300 0.283 0.000 1.045 78 I CB 2.250 40.370 38.000 0.200 0.000 1.236 78 I HN 0.196 nan 8.210 nan 0.000 0.429 79 V N 5.436 125.536 119.914 0.310 0.000 2.384 79 V HA 0.444 4.575 4.120 0.018 0.000 0.287 79 V C 0.014 176.295 176.094 0.311 0.000 1.020 79 V CA -0.353 62.147 62.300 0.332 0.000 0.850 79 V CB 1.520 33.551 31.823 0.347 0.000 0.987 79 V HN 0.512 nan 8.190 nan 0.000 0.436 80 I N 4.351 125.069 120.570 0.246 0.000 2.304 80 I HA 0.363 4.544 4.170 0.018 0.000 0.291 80 I C 0.297 176.476 176.117 0.104 0.000 1.018 80 I CA -0.083 61.308 61.300 0.153 0.000 1.260 80 I CB 1.230 39.284 38.000 0.091 0.000 1.390 80 I HN 0.650 nan 8.210 nan 0.000 0.475 81 E N 5.631 125.852 120.200 0.034 0.000 2.109 81 E HA 0.636 4.997 4.350 0.018 0.000 0.278 81 E C -0.326 176.102 176.600 -0.286 0.000 0.954 81 E CA -0.374 55.876 56.400 -0.251 0.000 0.779 81 E CB 1.157 30.877 29.700 0.033 0.000 1.093 81 E HN 0.794 nan 8.360 nan 0.000 0.401 82 G N 2.809 111.345 108.800 -0.440 0.000 2.911 82 G HA2 0.081 4.052 3.960 0.018 0.000 0.299 82 G HA3 0.081 4.052 3.960 0.018 0.000 0.299 82 G C -0.120 174.633 174.900 -0.246 0.000 1.283 82 G CA -0.178 44.778 45.100 -0.239 0.000 0.805 82 G HN 0.605 nan 8.290 nan 0.000 0.548 83 D N -0.783 119.542 120.400 -0.125 0.000 2.310 83 D HA 0.004 4.655 4.640 0.018 0.000 0.212 83 D C 0.793 177.059 176.300 -0.056 0.000 0.965 83 D CA 1.120 55.073 54.000 -0.079 0.000 0.879 83 D CB 0.178 40.956 40.800 -0.036 0.000 0.921 83 D HN 0.414 nan 8.370 nan 0.000 0.510 84 Q N -1.450 118.320 119.800 -0.049 0.000 2.458 84 Q HA 0.473 4.824 4.340 0.018 0.000 0.282 84 Q C -1.259 174.737 176.000 -0.006 0.000 1.106 84 Q CA -0.971 54.858 55.803 0.043 0.000 0.814 84 Q CB 1.816 30.655 28.738 0.169 0.000 1.425 84 Q HN 0.080 nan 8.270 nan 0.000 0.437 85 Y N 0.357 120.709 120.300 0.088 0.000 2.387 85 Y HA 0.497 5.058 4.550 0.017 0.000 0.330 85 Y C -0.406 175.592 175.900 0.163 0.000 1.133 85 Y CA -0.595 57.563 58.100 0.098 0.000 1.152 85 Y CB 1.143 39.636 38.460 0.056 0.000 1.215 85 Y HN 0.288 nan 8.280 nan 0.000 0.466 86 L N 3.496 124.892 121.223 0.288 0.000 2.341 86 L HA 0.664 5.015 4.340 0.018 0.000 0.278 86 L C -1.197 175.809 176.870 0.226 0.000 1.005 86 L CA -1.093 53.883 54.840 0.226 0.000 0.818 86 L CB 1.739 43.878 42.059 0.133 0.000 1.259 86 L HN 0.276 nan 8.230 nan 0.000 0.418 87 V N 4.181 124.209 119.914 0.191 0.000 2.349 87 V HA 0.574 4.705 4.120 0.018 0.000 0.284 87 V C -0.225 175.919 176.094 0.082 0.000 1.014 87 V CA -0.548 61.882 62.300 0.218 0.000 0.826 87 V CB 1.722 33.688 31.823 0.237 0.000 1.009 87 V HN 0.556 nan 8.190 nan 0.000 0.431 88 V N 3.215 123.156 119.914 0.044 0.000 3.147 88 V HA 0.769 4.900 4.120 0.018 0.000 0.306 88 V C -2.910 173.084 176.094 -0.167 0.000 1.209 88 V CA -2.615 59.536 62.300 -0.248 0.000 1.023 88 V CB 2.547 34.317 31.823 -0.088 0.000 1.059 88 V HN 0.503 nan 8.190 nan 0.000 0.435 89 P HA 0.159 nan 4.420 nan 0.000 0.269 89 P C -0.742 176.624 177.300 0.111 0.000 1.209 89 P CA 0.376 63.543 63.100 0.112 0.000 0.776 89 P CB 0.513 32.258 31.700 0.076 0.000 0.876 90 D N 2.550 123.049 120.400 0.166 0.000 2.551 90 D HA 0.015 4.666 4.640 0.018 0.000 0.223 90 D C 0.302 176.655 176.300 0.089 0.000 1.144 90 D CA 0.008 54.077 54.000 0.115 0.000 1.025 90 D CB -1.148 39.724 40.800 0.119 0.000 1.085 90 D HN 0.241 nan 8.370 nan 0.000 0.506 91 N N 1.337 120.077 118.700 0.068 0.000 2.232 91 N HA 0.162 4.913 4.740 0.018 0.000 0.240 91 N C 1.109 176.645 175.510 0.044 0.000 1.307 91 N CA 0.039 53.123 53.050 0.057 0.000 0.859 91 N CB 0.390 38.914 38.487 0.062 0.000 1.260 91 N HN 0.228 nan 8.380 nan 0.000 0.501 92 G N 0.568 109.392 108.800 0.039 0.000 2.175 92 G HA2 -0.313 3.657 3.960 0.018 0.000 0.244 92 G HA3 -0.313 3.657 3.960 0.018 0.000 0.244 92 G C 0.691 175.607 174.900 0.028 0.000 0.982 92 G CA 0.337 45.458 45.100 0.034 0.000 0.641 92 G HN 0.351 nan 8.290 nan 0.000 0.527 93 L N 1.225 122.459 121.223 0.019 0.000 2.129 93 L HA 0.321 4.671 4.340 0.018 0.000 0.212 93 L C 2.808 179.681 176.870 0.005 0.000 1.087 93 L CA 3.176 58.020 54.840 0.005 0.000 0.757 93 L CB -0.611 41.434 42.059 -0.023 0.000 0.896 93 L HN 0.811 nan 8.230 nan 0.000 0.434 94 A N -2.207 120.619 122.820 0.011 0.000 2.209 94 A HA -0.075 4.255 4.320 0.018 0.000 0.212 94 A C 2.114 179.707 177.584 0.015 0.000 1.158 94 A CA 1.453 53.498 52.037 0.013 0.000 0.742 94 A CB -0.883 18.132 19.000 0.025 0.000 0.790 94 A HN 0.506 nan 8.150 nan 0.000 0.472 95 T N 0.680 115.248 114.554 0.022 0.000 2.674 95 T HA -0.131 4.230 4.350 0.018 0.000 0.265 95 T C 1.799 176.517 174.700 0.030 0.000 1.039 95 T CA 1.626 63.741 62.100 0.026 0.000 1.150 95 T CB -0.353 68.536 68.868 0.035 0.000 0.864 95 T HN 0.431 nan 8.240 nan 0.000 0.427 96 L N 1.067 122.321 121.223 0.051 0.000 2.027 96 L HA -0.037 4.314 4.340 0.018 0.000 0.206 96 L C -0.397 176.521 176.870 0.081 0.000 1.074 96 L CA 1.128 56.018 54.840 0.082 0.000 0.745 96 L CB -1.796 40.340 42.059 0.129 0.000 0.898 96 L HN 0.195 nan 8.230 nan 0.000 0.433 97 P HA -0.192 nan 4.420 nan 0.000 0.218 97 P C 1.909 179.233 177.300 0.040 0.000 1.148 97 P CA 1.458 64.585 63.100 0.045 0.000 0.822 97 P CB -0.012 31.655 31.700 -0.054 0.000 0.784 98 L N -0.718 120.505 121.223 0.000 0.000 2.353 98 L HA -0.108 4.242 4.340 0.018 0.000 0.220 98 L C 2.317 179.137 176.870 -0.083 0.000 1.133 98 L CA 1.292 56.117 54.840 -0.025 0.000 0.798 98 L CB -0.665 41.384 42.059 -0.017 0.000 0.922 98 L HN -0.023 nan 8.230 nan 0.000 0.445 99 K N -0.934 119.369 120.400 -0.161 0.000 2.360 99 K HA -0.119 4.212 4.320 0.018 0.000 0.201 99 K C 1.055 177.317 176.600 -0.562 0.000 1.046 99 K CA 0.809 56.871 56.287 -0.376 0.000 0.945 99 K CB -0.002 32.180 32.500 -0.529 0.000 0.750 99 K HN 0.467 nan 8.250 nan 0.000 0.464 100 H N -1.182 117.860 119.070 -0.046 0.000 2.785 100 H HA 0.281 4.848 4.556 0.018 0.000 0.268 100 H C -0.149 175.145 175.328 -0.056 0.000 1.153 100 H CA -0.049 55.962 56.048 -0.060 0.000 1.111 100 H CB 0.683 30.397 29.762 -0.081 0.000 1.633 100 H HN 0.009 nan 8.280 nan 0.000 0.576 101 I N 1.641 122.217 120.570 0.011 0.000 2.509 101 I HA 0.194 4.375 4.170 0.018 0.000 0.293 101 I C -0.190 175.910 176.117 -0.029 0.000 1.020 101 I CA -0.791 60.507 61.300 -0.004 0.000 1.088 101 I CB 2.530 40.526 38.000 -0.006 0.000 1.267 101 I HN -0.219 nan 8.210 nan 0.000 0.430 102 K N 5.230 125.611 120.400 -0.033 0.000 2.284 102 K HA 0.408 4.739 4.320 0.018 0.000 0.287 102 K C -0.849 175.719 176.600 -0.054 0.000 1.081 102 K CA -0.466 55.797 56.287 -0.040 0.000 0.910 102 K CB 1.404 33.882 32.500 -0.036 0.000 1.088 102 K HN 0.292 nan 8.250 nan 0.000 0.478 103 V N 4.174 124.057 119.914 -0.052 0.000 2.498 103 V HA 0.057 4.188 4.120 0.018 0.000 0.279 103 V C 1.325 177.381 176.094 -0.062 0.000 1.048 103 V CA -0.114 62.149 62.300 -0.061 0.000 0.967 103 V CB 1.265 33.060 31.823 -0.047 0.000 0.988 103 V HN 0.785 nan 8.190 nan 0.000 0.473 104 K N 3.255 123.610 120.400 -0.074 0.000 2.121 104 K HA 0.151 4.482 4.320 0.018 0.000 0.203 104 K C 0.694 177.252 176.600 -0.069 0.000 1.041 104 K CA 0.924 57.173 56.287 -0.063 0.000 0.969 104 K CB 0.420 32.884 32.500 -0.060 0.000 0.799 104 K HN 0.837 nan 8.250 nan 0.000 0.456 105 S N -0.920 114.738 115.700 -0.070 0.000 2.596 105 S HA 0.559 5.040 4.470 0.018 0.000 0.270 105 S C -1.164 173.353 174.600 -0.139 0.000 1.155 105 S CA -1.065 57.047 58.200 -0.147 0.000 0.827 105 S CB 2.174 65.251 63.200 -0.206 0.000 1.130 105 S HN -0.110 nan 8.310 nan 0.000 0.467 106 V N 1.673 121.420 119.914 -0.279 0.000 2.656 106 V HA 0.599 4.730 4.120 0.018 0.000 0.307 106 V C -1.719 174.157 176.094 -0.364 0.000 1.051 106 V CA -0.563 61.645 62.300 -0.152 0.000 0.893 106 V CB 1.428 33.212 31.823 -0.065 0.000 0.999 106 V HN 0.930 nan 8.190 nan 0.000 0.426 107 Y N 1.368 121.686 120.300 0.030 0.000 2.425 107 Y HA 0.499 5.058 4.550 0.016 0.000 0.344 107 Y C 0.198 176.129 175.900 0.052 0.000 0.969 107 Y CA -0.718 57.391 58.100 0.015 0.000 1.052 107 Y CB 1.866 40.309 38.460 -0.029 0.000 1.215 107 Y HN 0.694 nan 8.280 nan 0.000 0.451 108 E N 3.468 123.773 120.200 0.176 0.000 2.229 108 E HA 0.370 4.731 4.350 0.018 0.000 0.283 108 E C -0.989 175.708 176.600 0.161 0.000 1.030 108 E CA -0.403 56.088 56.400 0.152 0.000 0.836 108 E CB 0.640 30.400 29.700 0.099 0.000 1.068 108 E HN 0.583 nan 8.360 nan 0.000 0.401 109 I N 5.336 126.009 120.570 0.171 0.000 2.588 109 I HA 0.085 4.265 4.170 0.018 0.000 0.283 109 I C 0.163 176.341 176.117 0.102 0.000 1.119 109 I CA -0.043 61.364 61.300 0.179 0.000 1.419 109 I CB 0.643 38.737 38.000 0.157 0.000 1.394 109 I HN 0.519 nan 8.210 nan 0.000 0.562 110 I N 8.637 129.274 120.570 0.111 0.000 2.307 110 I HA 0.196 4.377 4.170 0.018 0.000 0.289 110 I C -1.559 174.571 176.117 0.022 0.000 1.021 110 I CA -1.631 59.704 61.300 0.058 0.000 1.224 110 I CB 1.343 39.381 38.000 0.065 0.000 1.376 110 I HN 0.378 nan 8.210 nan 0.000 0.470 111 P HA -0.239 nan 4.420 nan 0.000 0.216 111 P C 1.197 178.450 177.300 -0.079 0.000 1.157 111 P CA 1.359 64.400 63.100 -0.099 0.000 0.880 111 P CB 0.245 31.880 31.700 -0.109 0.000 0.791 112 D N -0.588 119.785 120.400 -0.045 0.000 2.158 112 D HA -0.200 4.451 4.640 0.018 0.000 0.197 112 D C 1.663 177.938 176.300 -0.041 0.000 0.995 112 D CA 1.428 55.401 54.000 -0.045 0.000 0.846 112 D CB -0.202 40.583 40.800 -0.026 0.000 0.941 112 D HN 0.097 nan 8.370 nan 0.000 0.456 113 K N -0.220 120.186 120.400 0.009 0.000 2.167 113 K HA -0.019 4.312 4.320 0.018 0.000 0.203 113 K C 2.106 178.780 176.600 0.122 0.000 1.052 113 K CA 0.255 56.581 56.287 0.065 0.000 0.956 113 K CB 0.208 32.800 32.500 0.154 0.000 0.735 113 K HN 0.265 nan 8.250 nan 0.000 0.451 114 I N 1.403 122.007 120.570 0.057 0.000 2.179 114 I HA -0.242 3.939 4.170 0.018 0.000 0.242 114 I C 2.517 178.558 176.117 -0.127 0.000 1.088 114 I CA 1.267 62.546 61.300 -0.035 0.000 1.357 114 I CB -0.760 37.122 38.000 -0.195 0.000 1.051 114 I HN 0.196 nan 8.210 nan 0.000 0.409 115 R N 1.601 121.988 120.500 -0.189 0.000 2.139 115 R HA -0.253 4.098 4.340 0.018 0.000 0.243 115 R C 2.286 178.445 176.300 -0.235 0.000 1.145 115 R CA 1.962 57.906 56.100 -0.259 0.000 0.976 115 R CB -0.204 29.981 30.300 -0.192 0.000 0.866 115 R HN 0.334 nan 8.270 nan 0.000 0.449 116 K N -0.521 119.753 120.400 -0.209 0.000 2.113 116 K HA -0.187 4.144 4.320 0.018 0.000 0.208 116 K C 1.340 177.709 176.600 -0.385 0.000 1.047 116 K CA 1.868 57.965 56.287 -0.317 0.000 0.928 116 K CB -0.186 32.048 32.500 -0.444 0.000 0.716 116 K HN 0.181 nan 8.250 nan 0.000 0.446 117 F N 0.614 120.438 119.950 -0.211 0.000 2.446 117 F HA 0.015 4.552 4.527 0.016 0.000 0.292 117 F C 2.639 178.263 175.800 -0.293 0.000 1.096 117 F CA 1.308 59.178 58.000 -0.218 0.000 1.438 117 F CB -0.232 38.627 39.000 -0.235 0.000 1.107 117 F HN 0.249 nan 8.300 nan 0.000 0.546 118 T N -3.635 110.727 114.554 -0.320 0.000 2.866 118 T HA 0.351 4.712 4.350 0.018 0.000 0.250 118 T C 2.000 176.413 174.700 -0.478 0.000 1.033 118 T CA 1.002 62.653 62.100 -0.747 0.000 1.145 118 T CB -0.289 67.594 68.868 -1.641 0.000 0.866 118 T HN 0.363 nan 8.240 nan 0.000 0.434 119 G N 0.860 109.436 108.800 -0.373 0.000 2.195 119 G HA2 -0.124 3.847 3.960 0.018 0.000 0.224 119 G HA3 -0.124 3.847 3.960 0.018 0.000 0.224 119 G C -0.154 174.771 174.900 0.042 0.000 0.990 119 G CA 0.023 45.066 45.100 -0.095 0.000 0.639 119 G HN 0.967 nan 8.290 nan 0.000 0.514 120 W N 0.412 121.694 121.300 -0.030 0.000 2.736 120 W HA 0.839 5.510 4.660 0.018 0.000 0.355 120 W C -0.025 176.476 176.519 -0.030 0.000 1.102 120 W CA -1.816 55.513 57.345 -0.027 0.000 1.164 120 W CB 0.748 30.193 29.460 -0.025 0.000 1.422 120 W HN 0.246 nan 8.180 nan 0.000 0.572 121 E N 1.574 121.933 120.200 0.267 0.000 2.415 121 E HA 0.075 4.436 4.350 0.018 0.000 0.263 121 E C -0.436 176.276 176.600 0.187 0.000 0.995 121 E CA -0.171 56.319 56.400 0.151 0.000 0.915 121 E CB 0.388 30.166 29.700 0.131 0.000 0.951 121 E HN 0.510 nan 8.360 nan 0.000 0.449 122 I N 4.953 125.559 120.570 0.060 0.000 2.436 122 I HA -0.015 4.166 4.170 0.018 0.000 0.289 122 I C 0.691 176.884 176.117 0.128 0.000 1.083 122 I CA -0.201 61.129 61.300 0.051 0.000 1.372 122 I CB 0.596 38.543 38.000 -0.089 0.000 1.408 122 I HN 0.548 nan 8.210 nan 0.000 0.516 123 S N 3.821 119.637 115.700 0.193 0.000 2.580 123 S HA 0.088 4.569 4.470 0.018 0.000 0.266 123 S C 1.090 175.833 174.600 0.238 0.000 1.354 123 S CA -0.613 57.705 58.200 0.197 0.000 1.008 123 S CB 1.273 64.599 63.200 0.210 0.000 0.898 123 S HN 0.612 nan 8.310 nan 0.000 0.555 124 S N 0.600 116.386 115.700 0.143 0.000 2.461 124 S HA 0.003 4.484 4.470 0.018 0.000 0.228 124 S C 1.720 176.281 174.600 -0.065 0.000 1.005 124 S CA 1.078 59.333 58.200 0.091 0.000 0.942 124 S CB -0.405 62.823 63.200 0.046 0.000 0.776 124 S HN 0.975 nan 8.310 nan 0.000 0.514 125 T N -2.686 111.845 114.554 -0.038 0.000 2.964 125 T HA 0.320 4.681 4.350 0.018 0.000 0.250 125 T C 0.429 175.114 174.700 -0.025 0.000 0.982 125 T CA -0.343 61.686 62.100 -0.118 0.000 0.959 125 T CB -0.285 68.532 68.868 -0.084 0.000 1.141 125 T HN 0.334 nan 8.240 nan 0.000 0.494 126 F N 2.719 122.628 119.950 -0.068 0.000 2.508 126 F HA 0.384 4.920 4.527 0.016 0.000 0.329 126 F C 1.132 177.036 175.800 0.174 0.000 1.198 126 F CA -0.971 56.988 58.000 -0.068 0.000 1.268 126 F CB 0.108 39.025 39.000 -0.138 0.000 1.584 126 F HN 0.232 nan 8.300 nan 0.000 0.570 127 H N 1.493 120.702 119.070 0.233 0.000 2.524 127 H HA -0.060 4.502 4.556 0.010 0.000 0.282 127 H C 2.295 177.729 175.328 0.177 0.000 1.016 127 H CA 0.448 56.547 56.048 0.085 0.000 1.270 127 H CB 0.404 30.189 29.762 0.038 0.000 1.394 127 H HN 0.747 nan 8.280 nan 0.000 0.568 128 G N 1.233 110.373 108.800 0.567 0.000 2.476 128 G HA2 -0.325 3.646 3.960 0.018 0.000 0.218 128 G HA3 -0.325 3.646 3.960 0.018 0.000 0.218 128 G C 1.684 176.627 174.900 0.072 0.000 1.164 128 G CA 0.624 46.051 45.100 0.544 0.000 0.768 128 G HN 0.310 nan 8.290 nan 0.000 0.560 129 R N 0.026 120.194 120.500 -0.555 0.000 2.090 129 R HA -0.029 4.322 4.340 0.018 0.000 0.228 129 R C 1.290 177.552 176.300 -0.063 0.000 1.110 129 R CA 1.554 57.337 56.100 -0.529 0.000 0.973 129 R CB -0.002 29.568 30.300 -1.217 0.000 0.869 129 R HN 0.214 nan 8.270 nan 0.000 0.440 130 D N -1.076 119.287 120.400 -0.063 0.000 2.389 130 D HA 0.137 4.787 4.640 0.018 0.000 0.206 130 D C 1.357 177.531 176.300 -0.211 0.000 1.055 130 D CA 0.476 54.491 54.000 0.025 0.000 0.856 130 D CB 0.792 41.636 40.800 0.073 0.000 0.957 130 D HN 0.313 nan 8.370 nan 0.000 0.509 131 I N -1.566 118.844 120.570 -0.266 0.000 3.680 131 I HA 0.010 4.190 4.170 0.018 0.000 0.261 131 I C 1.149 177.068 176.117 -0.330 0.000 1.121 131 I CA -0.023 61.015 61.300 -0.436 0.000 1.429 131 I CB 0.231 37.781 38.000 -0.750 0.000 1.719 131 I HN -0.241 nan 8.210 nan 0.000 0.413 132 F N 1.845 121.803 119.950 0.014 0.000 2.128 132 F HA 0.025 4.565 4.527 0.022 0.000 0.295 132 F C 2.523 178.330 175.800 0.012 0.000 1.100 132 F CA 1.623 59.650 58.000 0.045 0.000 1.260 132 F CB -1.367 37.708 39.000 0.124 0.000 1.009 132 F HN 0.028 nan 8.300 nan 0.000 0.476 133 G N 0.599 109.527 108.800 0.214 0.000 2.433 133 G HA2 -0.191 3.780 3.960 0.018 0.000 0.216 133 G HA3 -0.191 3.780 3.960 0.018 0.000 0.216 133 G C -0.653 174.251 174.900 0.007 0.000 1.186 133 G CA 0.794 45.964 45.100 0.117 0.000 0.779 133 G HN 0.227 nan 8.290 nan 0.000 0.543 134 P HA -0.098 nan 4.420 nan 0.000 0.216 134 P C 2.241 179.349 177.300 -0.320 0.000 1.153 134 P CA 2.142 65.135 63.100 -0.178 0.000 0.858 134 P CB -0.173 31.384 31.700 -0.239 0.000 0.789 135 A N -0.196 122.423 122.820 -0.335 0.000 1.883 135 A HA -0.119 4.212 4.320 0.018 0.000 0.217 135 A C 2.536 179.986 177.584 -0.224 0.000 1.186 135 A CA 2.220 53.981 52.037 -0.461 0.000 0.624 135 A CB -1.958 16.925 19.000 -0.194 0.000 0.822 135 A HN 0.271 nan 8.150 nan 0.000 0.444 136 G N -0.470 108.286 108.800 -0.073 0.000 2.476 136 G HA2 -0.085 3.886 3.960 0.018 0.000 0.218 136 G HA3 -0.085 3.886 3.960 0.018 0.000 0.218 136 G C 1.767 176.599 174.900 -0.112 0.000 1.164 136 G CA 1.799 46.865 45.100 -0.056 0.000 0.768 136 G HN 0.870 nan 8.290 nan 0.000 0.560 137 A N 0.396 123.145 122.820 -0.119 0.000 1.898 137 A HA 0.123 4.454 4.320 0.018 0.000 0.216 137 A C 2.480 179.959 177.584 -0.174 0.000 1.181 137 A CA 1.338 53.304 52.037 -0.118 0.000 0.620 137 A CB -0.418 18.528 19.000 -0.091 0.000 0.819 137 A HN 0.358 nan 8.150 nan 0.000 0.442 138 L N -0.599 120.459 121.223 -0.275 0.000 2.017 138 L HA -0.202 4.149 4.340 0.018 0.000 0.208 138 L C 2.530 179.274 176.870 -0.211 0.000 1.073 138 L CA 1.449 56.085 54.840 -0.340 0.000 0.745 138 L CB -0.559 41.108 42.059 -0.655 0.000 0.894 138 L HN 0.377 nan 8.230 nan 0.000 0.432 139 I N -0.525 119.942 120.570 -0.171 0.000 2.151 139 I HA -0.306 3.875 4.170 0.018 0.000 0.243 139 I C 2.727 178.695 176.117 -0.248 0.000 1.080 139 I CA 1.318 62.491 61.300 -0.212 0.000 1.339 139 I CB -0.368 37.418 38.000 -0.357 0.000 1.039 139 I HN 0.326 nan 8.210 nan 0.000 0.409 140 E N 1.167 121.247 120.200 -0.199 0.000 2.204 140 E HA -0.240 4.121 4.350 0.018 0.000 0.195 140 E C 1.993 178.546 176.600 -0.079 0.000 0.990 140 E CA 1.078 57.408 56.400 -0.117 0.000 0.821 140 E CB -0.009 29.647 29.700 -0.074 0.000 0.750 140 E HN 0.378 nan 8.360 nan 0.000 0.477 141 K N -0.888 119.449 120.400 -0.105 0.000 2.439 141 K HA -0.067 4.264 4.320 0.018 0.000 0.197 141 K C 0.812 177.356 176.600 -0.094 0.000 1.041 141 K CA 0.799 57.032 56.287 -0.090 0.000 0.970 141 K CB 0.085 32.521 32.500 -0.108 0.000 0.773 141 K HN 0.249 nan 8.250 nan 0.000 0.479 142 G N 0.874 109.603 108.800 -0.119 0.000 2.148 142 G HA2 -0.148 3.822 3.960 0.018 0.000 0.203 142 G HA3 -0.148 3.822 3.960 0.018 0.000 0.203 142 G C -0.156 174.612 174.900 -0.220 0.000 0.993 142 G CA -0.292 44.719 45.100 -0.148 0.000 0.661 142 G HN 0.120 nan 8.290 nan 0.000 0.518 143 I N 2.149 122.615 120.570 -0.173 0.000 2.396 143 I HA 0.237 4.418 4.170 0.018 0.000 0.289 143 I C 1.065 177.130 176.117 -0.088 0.000 1.056 143 I CA -0.958 60.260 61.300 -0.137 0.000 1.365 143 I CB -0.381 37.526 38.000 -0.154 0.000 1.407 143 I HN 0.173 nan 8.210 nan 0.000 0.509 144 H N 7.977 127.002 119.070 -0.075 0.000 2.848 144 H HA 0.037 4.603 4.556 0.017 0.000 0.341 144 H C -1.270 173.778 175.328 -0.466 0.000 1.060 144 H CA -1.043 54.893 56.048 -0.186 0.000 1.444 144 H CB 0.596 30.276 29.762 -0.137 0.000 1.446 144 H HN 0.393 nan 8.280 nan 0.000 0.583 145 P HA -0.192 nan 4.420 nan 0.000 0.218 145 P C 0.850 177.446 177.300 -1.175 0.000 1.146 145 P CA 1.209 63.484 63.100 -1.375 0.000 0.813 145 P CB 0.277 31.121 31.700 -1.428 0.000 0.778 146 E N -0.147 119.640 120.200 -0.689 0.000 2.219 146 E HA -0.202 4.159 4.350 0.018 0.000 0.198 146 E C 1.676 178.169 176.600 -0.179 0.000 0.998 146 E CA 1.080 57.322 56.400 -0.264 0.000 0.818 146 E CB -0.692 28.956 29.700 -0.085 0.000 0.741 146 E HN 0.485 nan 8.360 nan 0.000 0.477 147 E N -0.708 119.376 120.200 -0.193 0.000 2.358 147 E HA -0.079 4.282 4.350 0.018 0.000 0.195 147 E C 0.601 177.319 176.600 0.198 0.000 1.010 147 E CA 0.693 57.124 56.400 0.051 0.000 0.856 147 E CB 0.057 29.872 29.700 0.191 0.000 0.795 147 E HN 0.505 nan 8.360 nan 0.000 0.504 148 F N -2.492 117.495 119.950 0.062 0.000 2.859 148 F HA 0.566 5.102 4.527 0.014 0.000 0.324 148 F C 0.312 176.133 175.800 0.034 0.000 1.158 148 F CA -0.726 57.319 58.000 0.075 0.000 1.147 148 F CB 0.585 39.618 39.000 0.054 0.000 1.137 148 F HN -0.132 nan 8.300 nan 0.000 0.516 149 G N 1.283 110.032 108.800 -0.085 0.000 2.606 149 G HA2 0.654 4.625 3.960 0.018 0.000 0.300 149 G HA3 0.654 4.625 3.960 0.018 0.000 0.300 149 G C -1.947 172.991 174.900 0.064 0.000 1.360 149 G CA -1.280 43.825 45.100 0.009 0.000 0.783 149 G HN 0.392 nan 8.290 nan 0.000 0.484 150 R N -0.122 120.465 120.500 0.144 0.000 2.621 150 R HA 0.626 4.976 4.340 0.018 0.000 0.284 150 R C -0.900 175.464 176.300 0.108 0.000 0.998 150 R CA -0.836 55.343 56.100 0.132 0.000 0.895 150 R CB 2.622 32.960 30.300 0.064 0.000 1.195 150 R HN 0.521 nan 8.270 nan 0.000 0.450 151 E N 3.620 123.819 120.200 -0.002 0.000 2.384 151 E HA 0.200 4.561 4.350 0.018 0.000 0.266 151 E C -0.309 176.196 176.600 -0.158 0.000 1.012 151 E CA -0.415 55.813 56.400 -0.286 0.000 0.901 151 E CB 0.709 30.185 29.700 -0.375 0.000 0.967 151 E HN 0.539 nan 8.360 nan 0.000 0.435 152 I N 0.603 121.066 120.570 -0.178 0.000 3.002 152 I HA 0.592 4.773 4.170 0.018 0.000 0.310 152 I C -2.605 173.448 176.117 -0.106 0.000 1.087 152 I CA -3.191 58.052 61.300 -0.094 0.000 1.017 152 I CB 1.902 39.880 38.000 -0.037 0.000 1.226 152 I HN 0.275 nan 8.210 nan 0.000 0.443 153 P HA 0.118 nan 4.420 nan 0.000 0.268 153 P C 0.926 178.194 177.300 -0.052 0.000 1.204 153 P CA -0.366 62.698 63.100 -0.060 0.000 0.768 153 P CB 1.074 32.752 31.700 -0.038 0.000 0.842 154 V N 2.247 122.126 119.914 -0.058 0.000 2.469 154 V HA -0.224 3.907 4.120 0.018 0.000 0.251 154 V C 1.676 177.756 176.094 -0.023 0.000 1.064 154 V CA 2.335 64.610 62.300 -0.042 0.000 1.066 154 V CB -1.172 30.624 31.823 -0.045 0.000 0.667 154 V HN 0.645 nan 8.190 nan 0.000 0.461 155 D N 0.349 120.736 120.400 -0.022 0.000 2.349 155 D HA -0.064 4.586 4.640 0.018 0.000 0.224 155 D C 1.852 178.149 176.300 -0.005 0.000 1.029 155 D CA 1.024 55.017 54.000 -0.012 0.000 0.879 155 D CB -0.120 40.672 40.800 -0.013 0.000 0.906 155 D HN 0.597 nan 8.370 nan 0.000 0.528 156 S N 0.101 115.798 115.700 -0.004 0.000 2.548 156 S HA 0.083 4.564 4.470 0.018 0.000 0.215 156 S C 1.178 175.787 174.600 0.015 0.000 0.976 156 S CA -0.716 57.486 58.200 0.004 0.000 0.908 156 S CB -0.753 62.448 63.200 0.001 0.000 0.781 156 S HN 0.463 nan 8.310 nan 0.000 0.519 157 I N -0.194 120.386 120.570 0.016 0.000 2.764 157 I HA 0.542 4.723 4.170 0.018 0.000 0.294 157 I C 0.027 176.162 176.117 0.029 0.000 1.045 157 I CA -1.247 60.071 61.300 0.029 0.000 1.340 157 I CB 0.801 38.821 38.000 0.033 0.000 1.436 157 I HN -0.200 nan 8.210 nan 0.000 0.567 158 V N 4.595 124.532 119.914 0.038 0.000 2.655 158 V HA 0.156 4.287 4.120 0.018 0.000 0.300 158 V C 0.449 176.562 176.094 0.032 0.000 1.044 158 V CA 0.005 62.327 62.300 0.036 0.000 1.095 158 V CB 0.368 32.216 31.823 0.043 0.000 0.952 158 V HN 0.655 nan 8.190 nan 0.000 0.485 159 K N 4.847 125.264 120.400 0.029 0.000 2.397 159 K HA 0.526 4.857 4.320 0.018 0.000 0.253 159 K C -0.824 175.795 176.600 0.031 0.000 0.932 159 K CA -0.667 55.637 56.287 0.028 0.000 0.795 159 K CB 2.344 34.858 32.500 0.023 0.000 1.159 159 K HN 0.477 nan 8.250 nan 0.000 0.424 160 L N 2.049 123.292 121.223 0.034 0.000 2.439 160 L HA 0.135 4.486 4.340 0.018 0.000 0.269 160 L C 0.878 177.771 176.870 0.038 0.000 1.179 160 L CA -0.322 54.540 54.840 0.037 0.000 0.828 160 L CB 0.251 42.334 42.059 0.041 0.000 1.106 160 L HN 0.443 nan 8.230 nan 0.000 0.467 161 N N 2.059 120.782 118.700 0.038 0.000 2.402 161 N HA 0.126 4.877 4.740 0.018 0.000 0.252 161 N C 0.223 175.762 175.510 0.047 0.000 1.118 161 N CA -0.076 52.998 53.050 0.041 0.000 0.945 161 N CB 1.359 39.868 38.487 0.038 0.000 1.147 161 N HN 0.485 nan 8.380 nan 0.000 0.495 162 V N -0.236 119.712 119.914 0.057 0.000 3.432 162 V HA 0.370 4.501 4.120 0.018 0.000 0.298 162 V C 0.457 176.602 176.094 0.084 0.000 1.464 162 V CA -0.254 62.085 62.300 0.066 0.000 1.046 162 V CB 0.107 31.977 31.823 0.078 0.000 0.887 162 V HN 0.307 nan 8.190 nan 0.000 0.441 163 E N 3.595 123.848 120.200 0.088 0.000 2.331 163 E HA 0.380 4.741 4.350 0.018 0.000 0.272 163 E C -2.359 174.317 176.600 0.127 0.000 1.036 163 E CA -1.548 54.920 56.400 0.113 0.000 0.864 163 E CB 1.147 30.911 29.700 0.106 0.000 1.035 163 E HN 0.368 nan 8.360 nan 0.000 0.408 164 P HA 0.230 nan 4.420 nan 0.000 0.274 164 P C -0.550 176.906 177.300 0.261 0.000 1.256 164 P CA -0.327 62.900 63.100 0.211 0.000 0.795 164 P CB 0.968 32.809 31.700 0.234 0.000 1.038 165 R N 0.105 120.750 120.500 0.242 0.000 2.664 165 R HA 0.566 4.917 4.340 0.018 0.000 0.286 165 R C 0.073 176.440 176.300 0.112 0.000 0.967 165 R CA -0.775 55.415 56.100 0.149 0.000 0.933 165 R CB 1.719 32.069 30.300 0.084 0.000 1.146 165 R HN 0.404 nan 8.270 nan 0.000 0.468 166 K N 1.677 122.020 120.400 -0.096 0.000 2.426 166 K HA 0.226 4.557 4.320 0.018 0.000 0.254 166 K C -1.238 175.218 176.600 -0.239 0.000 0.936 166 K CA -0.437 55.633 56.287 -0.362 0.000 0.801 166 K CB 1.587 33.559 32.500 -0.880 0.000 1.139 166 K HN 0.548 nan 8.250 nan 0.000 0.424 167 E N 2.705 122.785 120.200 -0.200 0.000 2.141 167 E HA 0.284 4.645 4.350 0.018 0.000 0.259 167 E C 0.252 176.762 176.600 -0.150 0.000 0.883 167 E CA -0.382 55.937 56.400 -0.136 0.000 0.744 167 E CB 1.535 31.189 29.700 -0.077 0.000 1.150 167 E HN 0.939 nan 8.360 nan 0.000 0.420 168 G N 4.485 113.195 108.800 -0.149 0.000 2.591 168 G HA2 -0.405 3.566 3.960 0.018 0.000 0.298 168 G HA3 -0.405 3.566 3.960 0.018 0.000 0.298 168 G C 0.502 175.289 174.900 -0.187 0.000 1.195 168 G CA 0.609 45.629 45.100 -0.133 0.000 0.989 168 G HN 0.720 nan 8.290 nan 0.000 0.551 169 D N 0.303 120.619 120.400 -0.140 0.000 2.328 169 D HA 0.331 4.982 4.640 0.018 0.000 0.221 169 D C 0.729 176.943 176.300 -0.143 0.000 1.072 169 D CA 0.410 54.326 54.000 -0.140 0.000 0.850 169 D CB 0.215 40.981 40.800 -0.058 0.000 0.922 169 D HN 0.539 nan 8.370 nan 0.000 0.516 170 V N 1.178 120.995 119.914 -0.162 0.000 2.370 170 V HA 0.290 4.420 4.120 0.018 0.000 0.283 170 V C -0.547 175.476 176.094 -0.118 0.000 1.023 170 V CA -1.000 61.256 62.300 -0.074 0.000 0.857 170 V CB 0.816 32.627 31.823 -0.022 0.000 0.985 170 V HN 0.072 nan 8.190 nan 0.000 0.443 171 W N 4.908 126.207 121.300 -0.003 0.000 2.316 171 W HA 0.609 5.280 4.660 0.018 0.000 0.321 171 W C 0.028 176.549 176.519 0.004 0.000 1.203 171 W CA -0.444 56.900 57.345 -0.001 0.000 1.214 171 W CB 0.908 30.360 29.460 -0.013 0.000 1.169 171 W HN 0.391 nan 8.180 nan 0.000 0.561 172 I N 5.112 125.842 120.570 0.267 0.000 2.337 172 I HA 0.242 4.423 4.170 0.018 0.000 0.285 172 I C -0.338 175.882 176.117 0.172 0.000 1.041 172 I CA -0.441 60.960 61.300 0.167 0.000 1.199 172 I CB 0.045 38.107 38.000 0.102 0.000 1.370 172 I HN 0.124 nan 8.210 nan 0.000 0.470 173 L N 5.903 127.202 121.223 0.127 0.000 2.334 173 L HA 0.554 4.905 4.340 0.018 0.000 0.272 173 L C -0.110 176.783 176.870 0.037 0.000 1.020 173 L CA -0.850 54.031 54.840 0.067 0.000 0.812 173 L CB 1.979 44.044 42.059 0.010 0.000 1.264 173 L HN 0.495 nan 8.230 nan 0.000 0.439 174 K N 0.864 121.269 120.400 0.008 0.000 2.207 174 K HA 0.471 4.802 4.320 0.018 0.000 0.255 174 K C -1.075 175.491 176.600 -0.056 0.000 0.941 174 K CA -0.664 55.617 56.287 -0.010 0.000 0.825 174 K CB 1.910 34.407 32.500 -0.005 0.000 1.119 174 K HN 0.312 nan 8.250 nan 0.000 0.430 175 V N 6.951 126.831 119.914 -0.057 0.000 2.446 175 V HA 0.032 4.163 4.120 0.018 0.000 0.276 175 V C 1.166 177.182 176.094 -0.130 0.000 1.030 175 V CA 0.156 62.395 62.300 -0.101 0.000 1.033 175 V CB 0.074 31.848 31.823 -0.082 0.000 0.993 175 V HN 0.791 nan 8.190 nan 0.000 0.477 176 I N 2.260 122.699 120.570 -0.218 0.000 3.941 176 I HA 0.417 4.598 4.170 0.018 0.000 0.321 176 I C 0.200 176.141 176.117 -0.294 0.000 1.284 176 I CA 0.256 61.406 61.300 -0.250 0.000 1.226 176 I CB 0.469 38.271 38.000 -0.331 0.000 1.045 176 I HN 0.514 nan 8.210 nan 0.000 0.420 177 Y N 1.493 121.482 120.300 -0.519 0.000 2.521 177 Y HA 0.674 5.235 4.550 0.018 0.000 0.328 177 Y C -2.064 173.658 175.900 -0.297 0.000 1.151 177 Y CA -1.833 55.968 58.100 -0.499 0.000 1.054 177 Y CB 1.480 39.328 38.460 -1.019 0.000 1.338 177 Y HN -0.011 nan 8.280 nan 0.000 0.453 178 I N 6.119 126.246 120.570 -0.738 0.000 2.447 178 I HA 0.299 4.480 4.170 0.018 0.000 0.287 178 I C -1.008 174.547 176.117 -0.937 0.000 1.023 178 I CA -0.846 60.039 61.300 -0.691 0.000 1.083 178 I CB 1.715 39.522 38.000 -0.323 0.000 1.245 178 I HN 0.687 nan 8.210 nan 0.000 0.434 179 D N 3.852 123.756 120.400 -0.827 0.000 2.478 179 D HA 0.096 4.747 4.640 0.018 0.000 0.269 179 D C 0.413 176.582 176.300 -0.219 0.000 1.232 179 D CA -0.386 53.340 54.000 -0.456 0.000 1.059 179 D CB 0.813 41.575 40.800 -0.065 0.000 1.104 179 D HN 0.389 nan 8.370 nan 0.000 0.566 180 D N -1.117 119.156 120.400 -0.213 0.000 2.350 180 D HA -0.057 4.594 4.640 0.018 0.000 0.216 180 D C 1.190 177.226 176.300 -0.440 0.000 0.968 180 D CA 0.673 54.468 54.000 -0.343 0.000 0.894 180 D CB -0.051 40.503 40.800 -0.409 0.000 0.909 180 D HN 0.326 nan 8.370 nan 0.000 0.520 181 F N 0.093 119.986 119.950 -0.095 0.000 2.743 181 F HA 0.183 4.721 4.527 0.018 0.000 0.297 181 F C 2.056 177.787 175.800 -0.115 0.000 1.131 181 F CA 0.408 58.342 58.000 -0.110 0.000 1.426 181 F CB 0.023 38.938 39.000 -0.140 0.000 1.116 181 F HN -0.039 nan 8.300 nan 0.000 0.583 182 G N 0.275 109.071 108.800 -0.007 0.000 2.141 182 G HA2 -0.274 3.697 3.960 0.018 0.000 0.242 182 G HA3 -0.274 3.697 3.960 0.018 0.000 0.242 182 G C -0.009 174.864 174.900 -0.045 0.000 0.982 182 G CA -0.315 44.754 45.100 -0.052 0.000 0.662 182 G HN 0.271 nan 8.290 nan 0.000 0.527 183 N N -0.178 118.522 118.700 -0.001 0.000 2.518 183 N HA 0.401 5.152 4.740 0.018 0.000 0.266 183 N C 0.047 175.496 175.510 -0.101 0.000 1.196 183 N CA 0.139 53.189 53.050 -0.000 0.000 0.947 183 N CB 1.813 40.357 38.487 0.094 0.000 1.098 183 N HN 0.120 nan 8.380 nan 0.000 0.450 184 V N 3.156 123.020 119.914 -0.083 0.000 2.409 184 V HA 0.354 4.485 4.120 0.018 0.000 0.291 184 V C -0.092 175.940 176.094 -0.103 0.000 1.020 184 V CA -0.718 61.502 62.300 -0.133 0.000 0.848 184 V CB 1.181 32.934 31.823 -0.115 0.000 0.990 184 V HN 0.412 nan 8.190 nan 0.000 0.430 185 I N 6.356 126.831 120.570 -0.158 0.000 2.336 185 I HA 0.458 4.639 4.170 0.018 0.000 0.292 185 I C -0.119 175.889 176.117 -0.181 0.000 0.991 185 I CA 0.055 61.279 61.300 -0.127 0.000 1.227 185 I CB 1.373 39.278 38.000 -0.160 0.000 1.366 185 I HN 0.371 nan 8.210 nan 0.000 0.466 186 L N 5.796 126.955 121.223 -0.106 0.000 2.334 186 L HA 0.464 4.815 4.340 0.018 0.000 0.273 186 L C 0.478 177.284 176.870 -0.106 0.000 1.013 186 L CA -0.928 53.844 54.840 -0.113 0.000 0.816 186 L CB 1.246 43.258 42.059 -0.078 0.000 1.278 186 L HN 0.609 nan 8.230 nan 0.000 0.431 187 N N 2.659 121.287 118.700 -0.120 0.000 2.906 187 N HA 0.061 4.811 4.740 0.018 0.000 0.282 187 N C -0.815 174.759 175.510 0.107 0.000 1.293 187 N CA -0.149 52.871 53.050 -0.050 0.000 1.059 187 N CB -0.039 38.419 38.487 -0.048 0.000 1.388 187 N HN 0.355 nan 8.380 nan 0.000 0.533 188 L N 0.863 122.132 121.223 0.075 0.000 2.287 188 L HA 0.426 4.777 4.340 0.018 0.000 0.287 188 L C -0.207 176.746 176.870 0.138 0.000 1.022 188 L CA -0.479 54.272 54.840 -0.148 0.000 0.814 188 L CB 0.940 42.657 42.059 -0.568 0.000 1.217 188 L HN 0.422 nan 8.230 nan 0.000 0.420 189 E N 2.267 122.546 120.200 0.133 0.000 2.410 189 E HA 0.482 4.843 4.350 0.018 0.000 0.269 189 E C -0.640 176.041 176.600 0.135 0.000 0.937 189 E CA -0.978 55.500 56.400 0.130 0.000 0.793 189 E CB 0.932 30.544 29.700 -0.146 0.000 1.314 189 E HN 0.552 nan 8.360 nan 0.000 0.447 190 N N -0.411 118.293 118.700 0.008 0.000 2.727 190 N HA -0.247 4.504 4.740 0.018 0.000 0.249 190 N C -1.467 174.051 175.510 0.013 0.000 1.048 190 N CA 1.121 54.145 53.050 -0.043 0.000 0.714 190 N CB -1.760 36.723 38.487 -0.006 0.000 0.959 190 N HN 0.545 nan 8.380 nan 0.000 0.544 191 Y N -0.894 119.367 120.300 -0.065 0.000 2.446 191 Y HA 0.503 5.064 4.550 0.018 0.000 0.338 191 Y C 0.381 176.249 175.900 -0.053 0.000 1.055 191 Y CA -1.776 56.289 58.100 -0.058 0.000 1.101 191 Y CB 0.876 39.256 38.460 -0.134 0.000 1.221 191 Y HN 0.130 nan 8.280 nan 0.000 0.460 192 E N 2.451 122.674 120.200 0.039 0.000 2.376 192 E HA 0.138 4.499 4.350 0.018 0.000 0.266 192 E C -0.999 175.588 176.600 -0.022 0.000 1.009 192 E CA -0.698 55.680 56.400 -0.037 0.000 0.902 192 E CB 0.720 30.424 29.700 0.007 0.000 0.972 192 E HN 0.603 nan 8.360 nan 0.000 0.439 193 K N 4.317 124.638 120.400 -0.132 0.000 2.472 193 K HA 0.065 4.396 4.320 0.018 0.000 0.280 193 K C -1.770 174.703 176.600 -0.211 0.000 1.028 193 K CA -0.836 55.324 56.287 -0.212 0.000 1.045 193 K CB 0.059 32.511 32.500 -0.079 0.000 0.902 193 K HN 0.517 nan 8.250 nan 0.000 0.478 194 P HA 0.214 nan 4.420 nan 0.000 0.284 194 P C -0.338 176.898 177.300 -0.108 0.000 1.292 194 P CA -0.563 62.419 63.100 -0.198 0.000 0.800 194 P CB 0.965 32.549 31.700 -0.193 0.000 1.188 195 R N -1.314 119.187 120.500 0.000 0.000 2.189 195 R HA 0.207 4.558 4.340 0.018 0.000 0.203 195 R C 0.178 176.540 176.300 0.103 0.000 1.012 195 R CA 0.779 56.922 56.100 0.072 0.000 1.015 195 R CB 0.141 30.471 30.300 0.050 0.000 0.938 195 R HN 0.485 nan 8.270 nan 0.000 0.472 196 T N 0.316 114.912 114.554 0.070 0.000 2.916 196 T HA 0.398 4.759 4.350 0.018 0.000 0.305 196 T C -1.204 173.536 174.700 0.066 0.000 1.119 196 T CA -0.498 61.650 62.100 0.081 0.000 1.008 196 T CB 3.072 71.975 68.868 0.058 0.000 1.129 196 T HN -0.275 nan 8.240 nan 0.000 0.480 197 V N 2.642 122.608 119.914 0.086 0.000 2.443 197 V HA 0.370 4.500 4.120 0.018 0.000 0.293 197 V C -0.337 175.798 176.094 0.068 0.000 1.021 197 V CA -0.803 61.538 62.300 0.069 0.000 0.848 197 V CB 1.655 33.533 31.823 0.092 0.000 0.998 197 V HN 0.845 nan 8.190 nan 0.000 0.424 198 E N 5.042 125.282 120.200 0.067 0.000 2.200 198 E HA 0.441 4.801 4.350 0.018 0.000 0.283 198 E C -0.886 175.769 176.600 0.092 0.000 1.015 198 E CA -0.490 55.954 56.400 0.074 0.000 0.819 198 E CB 1.773 31.513 29.700 0.067 0.000 1.081 198 E HN 0.533 nan 8.360 nan 0.000 0.397 199 L N 5.392 126.683 121.223 0.114 0.000 2.328 199 L HA 0.159 4.510 4.340 0.018 0.000 0.280 199 L C 1.220 178.206 176.870 0.193 0.000 1.111 199 L CA -0.173 54.776 54.840 0.183 0.000 0.909 199 L CB 0.145 42.333 42.059 0.215 0.000 1.277 199 L HN 0.594 nan 8.230 nan 0.000 0.433 200 L N 1.398 122.696 121.223 0.126 0.000 2.131 200 L HA -0.161 4.190 4.340 0.018 0.000 0.210 200 L C 1.618 178.495 176.870 0.011 0.000 1.092 200 L CA 1.037 55.916 54.840 0.064 0.000 0.759 200 L CB -0.193 41.892 42.059 0.043 0.000 0.903 200 L HN 0.639 nan 8.230 nan 0.000 0.435 201 D N -0.604 119.771 120.400 -0.043 0.000 2.348 201 D HA -0.089 4.562 4.640 0.018 0.000 0.216 201 D C 1.371 177.359 176.300 -0.519 0.000 0.970 201 D CA 1.261 55.075 54.000 -0.310 0.000 0.889 201 D CB 0.193 40.685 40.800 -0.514 0.000 0.912 201 D HN 0.365 nan 8.370 nan 0.000 0.524 202 F N -0.360 119.596 119.950 0.010 0.000 2.798 202 F HA 0.124 4.662 4.527 0.018 0.000 0.328 202 F C 0.252 176.057 175.800 0.010 0.000 1.098 202 F CA -0.454 57.551 58.000 0.009 0.000 1.172 202 F CB 0.409 39.414 39.000 0.008 0.000 1.072 202 F HN -0.281 nan 8.300 nan 0.000 0.555 203 N N 0.926 119.711 118.700 0.142 0.000 2.782 203 N HA -0.180 4.571 4.740 0.018 0.000 0.251 203 N C -0.955 174.614 175.510 0.099 0.000 1.101 203 N CA 0.673 53.779 53.050 0.093 0.000 0.764 203 N CB -1.725 36.803 38.487 0.068 0.000 1.122 203 N HN 0.219 nan 8.380 nan 0.000 0.561 204 L N -0.090 121.208 121.223 0.125 0.000 2.322 204 L HA 0.506 4.857 4.340 0.018 0.000 0.281 204 L C 0.649 177.565 176.870 0.075 0.000 1.014 204 L CA -0.674 54.220 54.840 0.090 0.000 0.815 204 L CB 2.091 44.197 42.059 0.079 0.000 1.247 204 L HN -0.014 nan 8.230 nan 0.000 0.421 205 R N 3.755 124.290 120.500 0.057 0.000 2.310 205 R HA 0.576 4.926 4.340 0.018 0.000 0.316 205 R C -1.310 175.020 176.300 0.049 0.000 1.004 205 R CA -0.417 55.715 56.100 0.053 0.000 0.900 205 R CB 0.723 31.051 30.300 0.047 0.000 1.152 205 R HN 0.578 nan 8.270 nan 0.000 0.513 206 L N 5.984 127.239 121.223 0.054 0.000 2.325 206 L HA 0.563 4.914 4.340 0.018 0.000 0.279 206 L C -1.898 175.014 176.870 0.070 0.000 1.054 206 L CA -2.321 52.549 54.840 0.050 0.000 0.804 206 L CB 1.608 43.694 42.059 0.044 0.000 1.200 206 L HN 0.443 nan 8.230 nan 0.000 0.436 207 P HA -0.015 nan 4.420 nan 0.000 0.275 207 P C -1.389 175.973 177.300 0.103 0.000 1.227 207 P CA -0.095 63.050 63.100 0.075 0.000 0.781 207 P CB 0.536 32.260 31.700 0.040 0.000 0.906 208 Y N 4.200 124.506 120.300 0.009 0.000 2.383 208 Y HA 0.468 5.029 4.550 0.018 0.000 0.344 208 Y C -0.523 175.376 175.900 -0.001 0.000 0.986 208 Y CA 0.076 58.181 58.100 0.010 0.000 1.175 208 Y CB 0.343 38.824 38.460 0.034 0.000 1.152 208 Y HN 0.232 nan 8.280 nan 0.000 0.511 209 L N 4.426 125.449 121.223 -0.333 0.000 2.409 209 L HA 0.395 4.746 4.340 0.018 0.000 0.255 209 L C 0.719 177.379 176.870 -0.350 0.000 1.027 209 L CA -0.946 53.758 54.840 -0.228 0.000 0.834 209 L CB 2.008 43.984 42.059 -0.137 0.000 1.426 209 L HN 0.401 nan 8.230 nan 0.000 0.411 210 E N 0.325 120.393 120.200 -0.220 0.000 2.158 210 E HA 0.007 4.368 4.350 0.018 0.000 0.191 210 E C 0.337 176.771 176.600 -0.277 0.000 0.982 210 E CA 0.922 57.190 56.400 -0.221 0.000 0.823 210 E CB 0.313 29.941 29.700 -0.121 0.000 0.766 210 E HN 0.773 nan 8.360 nan 0.000 0.468 211 T N -3.172 111.223 114.554 -0.265 0.000 2.900 211 T HA 0.334 4.695 4.350 0.018 0.000 0.303 211 T C 0.603 175.134 174.700 -0.282 0.000 1.142 211 T CA -0.784 61.128 62.100 -0.314 0.000 1.007 211 T CB 0.585 69.365 68.868 -0.147 0.000 1.156 211 T HN -0.175 nan 8.240 nan 0.000 0.490 212 Y N 1.573 121.816 120.300 -0.094 0.000 2.165 212 Y HA 0.086 4.647 4.550 0.018 0.000 0.286 212 Y C 2.745 178.604 175.900 -0.069 0.000 1.155 212 Y CA 1.812 59.858 58.100 -0.091 0.000 1.164 212 Y CB -0.842 37.552 38.460 -0.111 0.000 0.978 212 Y HN 0.879 nan 8.280 nan 0.000 0.513 213 G N -0.383 108.472 108.800 0.092 0.000 2.882 213 G HA2 -0.048 3.923 3.960 0.018 0.000 0.206 213 G HA3 -0.048 3.923 3.960 0.018 0.000 0.206 213 G C 1.168 176.073 174.900 0.009 0.000 1.155 213 G CA 0.209 45.334 45.100 0.041 0.000 0.800 213 G HN 0.388 nan 8.290 nan 0.000 0.524 214 L N 0.451 121.667 121.223 -0.011 0.000 2.591 214 L HA 0.215 4.566 4.340 0.018 0.000 0.228 214 L C 0.763 177.627 176.870 -0.010 0.000 1.133 214 L CA -0.236 54.592 54.840 -0.019 0.000 0.880 214 L CB 0.058 42.093 42.059 -0.041 0.000 1.033 214 L HN 0.192 nan 8.230 nan 0.000 0.450 215 V N -5.275 114.638 119.914 -0.000 0.000 3.113 215 V HA 0.495 4.626 4.120 0.018 0.000 0.316 215 V C 0.078 176.178 176.094 0.010 0.000 1.125 215 V CA -1.160 61.143 62.300 0.005 0.000 1.026 215 V CB 1.856 33.682 31.823 0.005 0.000 1.080 215 V HN -0.131 nan 8.190 nan 0.000 0.444 216 E N 1.038 121.243 120.200 0.008 0.000 2.422 216 E HA 0.170 4.531 4.350 0.018 0.000 0.260 216 E C -0.298 176.306 176.600 0.008 0.000 1.108 216 E CA -0.102 56.302 56.400 0.007 0.000 0.943 216 E CB 0.515 30.218 29.700 0.006 0.000 0.961 216 E HN 0.601 nan 8.360 nan 0.000 0.443 217 K N 0.139 120.542 120.400 0.004 0.000 2.451 217 K HA 0.133 4.464 4.320 0.018 0.000 0.280 217 K C 0.944 177.544 176.600 -0.000 0.000 1.020 217 K CA 0.844 57.132 56.287 0.001 0.000 1.008 217 K CB 0.263 32.761 32.500 -0.003 0.000 0.917 217 K HN 0.809 nan 8.250 nan 0.000 0.478 218 G N 1.778 110.577 108.800 -0.002 0.000 2.217 218 G HA2 -0.200 3.771 3.960 0.018 0.000 0.246 218 G HA3 -0.200 3.771 3.960 0.018 0.000 0.246 218 G C -0.069 174.831 174.900 -0.001 0.000 0.990 218 G CA -0.264 44.835 45.100 -0.003 0.000 0.627 218 G HN 0.537 nan 8.290 nan 0.000 0.522 219 E N 0.304 120.507 120.200 0.004 0.000 2.319 219 E HA 0.566 4.927 4.350 0.018 0.000 0.268 219 E C 0.455 177.059 176.600 0.006 0.000 1.050 219 E CA -0.571 55.832 56.400 0.005 0.000 0.878 219 E CB 1.220 30.925 29.700 0.008 0.000 1.066 219 E HN 0.487 nan 8.360 nan 0.000 0.406 220 M N 3.471 123.072 119.600 0.001 0.000 2.318 220 M HA 0.441 4.932 4.480 0.018 0.000 0.347 220 M C -0.924 175.377 176.300 0.001 0.000 1.175 220 M CA -0.490 54.807 55.300 -0.004 0.000 1.075 220 M CB 0.559 33.146 32.600 -0.022 0.000 1.614 220 M HN 0.513 nan 8.290 nan 0.000 0.456 221 L N 1.956 123.178 121.223 -0.001 0.000 2.397 221 L HA 1.074 5.425 4.340 0.018 0.000 0.251 221 L C -1.565 175.287 176.870 -0.029 0.000 1.064 221 L CA -1.041 53.789 54.840 -0.017 0.000 0.859 221 L CB 1.892 43.923 42.059 -0.046 0.000 1.468 221 L HN 0.693 nan 8.230 nan 0.000 0.411 222 A N 1.779 124.575 122.820 -0.040 0.000 2.355 222 A HA 0.920 5.250 4.320 0.018 0.000 0.324 222 A C -1.077 176.314 177.584 -0.323 0.000 1.117 222 A CA -0.532 51.477 52.037 -0.046 0.000 0.785 222 A CB 1.345 20.436 19.000 0.152 0.000 1.254 222 A HN 0.755 nan 8.150 nan 0.000 0.453 223 L N -0.045 120.957 121.223 -0.368 0.000 2.568 223 L HA 0.676 5.027 4.340 0.018 0.000 0.257 223 L C -2.554 174.142 176.870 -0.288 0.000 1.024 223 L CA -2.365 52.109 54.840 -0.610 0.000 0.854 223 L CB -0.001 41.772 42.059 -0.477 0.000 1.460 223 L HN 0.312 nan 8.230 nan 0.000 0.409 224 P HA 0.018 nan 4.420 nan 0.000 0.218 224 P C 0.862 178.212 177.300 0.083 0.000 1.149 224 P CA 1.748 64.905 63.100 0.096 0.000 0.817 224 P CB 0.308 32.048 31.700 0.067 0.000 0.785 225 G N 0.356 109.147 108.800 -0.016 0.000 2.575 225 G HA2 -0.260 3.711 3.960 0.018 0.000 0.267 225 G HA3 -0.260 3.711 3.960 0.018 0.000 0.267 225 G C 0.681 175.597 174.900 0.027 0.000 1.264 225 G CA 0.886 46.013 45.100 0.045 0.000 0.935 225 G HN 0.498 nan 8.290 nan 0.000 0.568 226 S N -1.831 113.884 115.700 0.026 0.000 2.701 226 S HA 0.415 4.895 4.470 0.018 0.000 0.242 226 S C 0.714 175.022 174.600 -0.487 0.000 1.025 226 S CA 0.804 58.860 58.200 -0.240 0.000 1.016 226 S CB 0.382 63.364 63.200 -0.363 0.000 0.977 226 S HN 0.853 nan 8.310 nan 0.000 0.546 227 H N 1.604 120.791 119.070 0.195 0.000 2.662 227 H HA 0.375 4.942 4.556 0.018 0.000 0.268 227 H C -0.448 174.994 175.328 0.190 0.000 1.152 227 H CA -0.236 55.955 56.048 0.238 0.000 1.072 227 H CB 0.312 30.307 29.762 0.388 0.000 1.660 227 H HN 0.174 nan 8.280 nan 0.000 0.584 228 D N -0.822 119.656 120.400 0.131 0.000 3.012 228 D HA -0.248 4.402 4.640 0.018 0.000 0.222 228 D C -0.355 175.887 176.300 -0.098 0.000 1.167 228 D CA 1.106 55.092 54.000 -0.023 0.000 0.854 228 D CB -1.334 39.388 40.800 -0.130 0.000 1.107 228 D HN 0.421 nan 8.370 nan 0.000 0.421 229 Y N -0.573 119.899 120.300 0.286 0.000 3.042 229 Y HA 0.622 5.183 4.550 0.018 0.000 0.339 229 Y C 0.507 176.599 175.900 0.320 0.000 1.299 229 Y CA -1.012 57.258 58.100 0.283 0.000 1.059 229 Y CB 0.300 38.909 38.460 0.249 0.000 1.361 229 Y HN -0.039 nan 8.280 nan 0.000 0.755 230 L N 1.020 122.449 121.223 0.345 0.000 2.341 230 L HA 0.463 4.814 4.340 0.018 0.000 0.278 230 L C -0.833 176.120 176.870 0.139 0.000 1.005 230 L CA -0.533 54.416 54.840 0.181 0.000 0.818 230 L CB 1.470 43.459 42.059 -0.117 0.000 1.259 230 L HN 0.604 nan 8.230 nan 0.000 0.418 231 E N 4.916 125.193 120.200 0.128 0.000 2.183 231 E HA 0.483 4.843 4.350 0.018 0.000 0.271 231 E C -1.448 175.168 176.600 0.026 0.000 0.919 231 E CA -0.804 55.642 56.400 0.076 0.000 0.781 231 E CB 1.309 31.069 29.700 0.101 0.000 1.140 231 E HN 0.550 nan 8.360 nan 0.000 0.402 232 I N 2.879 123.452 120.570 0.006 0.000 2.404 232 I HA 0.608 4.789 4.170 0.018 0.000 0.293 232 I C -0.126 175.993 176.117 0.005 0.000 0.992 232 I CA -0.649 60.644 61.300 -0.012 0.000 1.149 232 I CB 0.781 38.753 38.000 -0.046 0.000 1.315 232 I HN 0.608 nan 8.210 nan 0.000 0.446 233 A N 5.829 128.664 122.820 0.025 0.000 2.539 233 A HA 0.810 5.141 4.320 0.018 0.000 0.296 233 A C -1.347 176.266 177.584 0.049 0.000 1.073 233 A CA -0.536 51.548 52.037 0.078 0.000 0.700 233 A CB 1.808 20.967 19.000 0.266 0.000 1.296 233 A HN 0.324 nan 8.150 nan 0.000 0.405 234 V N 2.121 122.052 119.914 0.029 0.000 2.398 234 V HA 0.285 4.416 4.120 0.018 0.000 0.286 234 V C 0.200 176.304 176.094 0.017 0.000 1.026 234 V CA -0.848 61.459 62.300 0.012 0.000 0.868 234 V CB 1.499 33.314 31.823 -0.013 0.000 0.982 234 V HN 0.886 nan 8.190 nan 0.000 0.443 235 N N 5.139 123.861 118.700 0.036 0.000 2.434 235 N HA 0.111 4.862 4.740 0.018 0.000 0.268 235 N C 0.699 176.190 175.510 -0.032 0.000 1.256 235 N CA 0.549 53.614 53.050 0.025 0.000 0.914 235 N CB -0.143 38.374 38.487 0.050 0.000 1.088 235 N HN 0.752 nan 8.380 nan 0.000 0.478 236 M N 0.080 119.622 119.600 -0.096 0.000 2.762 236 M HA -0.242 4.249 4.480 0.018 0.000 0.190 236 M C 0.463 176.739 176.300 -0.040 0.000 0.586 236 M CA 1.237 56.489 55.300 -0.079 0.000 0.620 236 M CB -1.894 30.677 32.600 -0.048 0.000 2.269 236 M HN 0.656 nan 8.290 nan 0.000 0.563 237 G N -0.834 107.943 108.800 -0.039 0.000 3.135 237 G HA2 0.640 4.611 3.960 0.018 0.000 0.278 237 G HA3 0.640 4.611 3.960 0.018 0.000 0.278 237 G C -1.195 173.698 174.900 -0.012 0.000 1.302 237 G CA 0.176 45.265 45.100 -0.018 0.000 0.880 237 G HN 0.129 nan 8.290 nan 0.000 0.574 238 S N -0.583 115.108 115.700 -0.016 0.000 2.594 238 S HA 0.524 5.005 4.470 0.018 0.000 0.322 238 S C 1.231 175.805 174.600 -0.043 0.000 1.085 238 S CA 0.402 58.589 58.200 -0.022 0.000 1.116 238 S CB 0.804 63.987 63.200 -0.028 0.000 0.979 238 S HN 1.234 nan 8.310 nan 0.000 0.465 239 A N 5.152 127.943 122.820 -0.048 0.000 1.908 239 A HA 0.070 4.401 4.320 0.018 0.000 0.218 239 A C 2.354 179.873 177.584 -0.108 0.000 1.181 239 A CA 1.931 53.919 52.037 -0.082 0.000 0.627 239 A CB -1.226 17.728 19.000 -0.077 0.000 0.818 239 A HN 1.205 nan 8.150 nan 0.000 0.445 240 A N -0.211 122.554 122.820 -0.093 0.000 1.908 240 A HA -0.233 4.097 4.320 0.018 0.000 0.218 240 A C 2.086 179.623 177.584 -0.078 0.000 1.181 240 A CA 1.955 53.934 52.037 -0.096 0.000 0.627 240 A CB -0.571 18.371 19.000 -0.096 0.000 0.818 240 A HN 0.725 nan 8.150 nan 0.000 0.445 241 E N -0.526 119.637 120.200 -0.063 0.000 2.072 241 E HA -0.214 4.147 4.350 0.018 0.000 0.191 241 E C 2.267 178.841 176.600 -0.043 0.000 0.985 241 E CA 1.077 57.450 56.400 -0.044 0.000 0.801 241 E CB -0.180 29.498 29.700 -0.036 0.000 0.750 241 E HN 0.593 nan 8.360 nan 0.000 0.452 242 R N 0.156 120.620 120.500 -0.061 0.000 2.092 242 R HA -0.042 4.309 4.340 0.018 0.000 0.231 242 R C 2.270 178.517 176.300 -0.087 0.000 1.119 242 R CA 1.068 57.130 56.100 -0.062 0.000 0.970 242 R CB -0.026 30.231 30.300 -0.073 0.000 0.864 242 R HN 0.261 nan 8.270 nan 0.000 0.440 243 L N 0.205 121.328 121.223 -0.167 0.000 2.509 243 L HA 0.067 4.417 4.340 0.018 0.000 0.222 243 L C 0.381 177.236 176.870 -0.024 0.000 1.123 243 L CA -0.050 54.617 54.840 -0.289 0.000 0.856 243 L CB -0.220 41.490 42.059 -0.582 0.000 0.985 243 L HN 0.293 nan 8.230 nan 0.000 0.456 244 N N 0.828 119.521 118.700 -0.013 0.000 2.714 244 N HA -0.161 4.590 4.740 0.018 0.000 0.253 244 N C -0.641 174.894 175.510 0.042 0.000 1.024 244 N CA 0.763 53.829 53.050 0.027 0.000 0.726 244 N CB -0.976 37.549 38.487 0.063 0.000 0.908 244 N HN 0.246 nan 8.380 nan 0.000 0.542 245 V N -2.528 117.385 119.914 -0.002 0.000 2.881 245 V HA 0.826 4.957 4.120 0.018 0.000 0.316 245 V C 0.384 176.464 176.094 -0.023 0.000 1.070 245 V CA -0.804 61.501 62.300 0.007 0.000 0.976 245 V CB 2.212 34.031 31.823 -0.007 0.000 1.038 245 V HN 0.217 nan 8.190 nan 0.000 0.446 246 K N 1.316 121.706 120.400 -0.016 0.000 2.480 246 K HA 0.684 5.015 4.320 0.018 0.000 0.258 246 K C -1.284 175.295 176.600 -0.035 0.000 0.990 246 K CA -1.010 55.259 56.287 -0.030 0.000 0.857 246 K CB 2.521 35.014 32.500 -0.012 0.000 1.384 246 K HN 0.557 nan 8.250 nan 0.000 0.446 247 V N 1.657 121.544 119.914 -0.045 0.000 2.694 247 V HA 0.068 4.198 4.120 0.018 0.000 0.306 247 V C 1.377 177.459 176.094 -0.020 0.000 1.054 247 V CA 2.098 64.371 62.300 -0.045 0.000 1.161 247 V CB 0.312 32.113 31.823 -0.037 0.000 0.916 247 V HN 1.138 nan 8.190 nan 0.000 0.490 248 G N 3.719 112.506 108.800 -0.021 0.000 2.268 248 G HA2 -0.198 3.773 3.960 0.018 0.000 0.240 248 G HA3 -0.198 3.773 3.960 0.018 0.000 0.240 248 G C 0.012 174.915 174.900 0.005 0.000 1.010 248 G CA 0.071 45.169 45.100 -0.003 0.000 0.618 248 G HN 0.675 nan 8.290 nan 0.000 0.516 249 D N 1.711 122.114 120.400 0.005 0.000 2.423 249 D HA 0.447 5.098 4.640 0.018 0.000 0.238 249 D C 0.606 176.922 176.300 0.027 0.000 1.142 249 D CA 0.517 54.530 54.000 0.022 0.000 0.884 249 D CB 0.644 41.465 40.800 0.035 0.000 1.199 249 D HN 0.540 nan 8.370 nan 0.000 0.438 250 E N 0.928 121.152 120.200 0.040 0.000 2.179 250 E HA 0.499 4.859 4.350 0.018 0.000 0.275 250 E C -0.511 176.131 176.600 0.070 0.000 0.945 250 E CA -0.684 55.745 56.400 0.047 0.000 0.792 250 E CB 1.692 31.418 29.700 0.042 0.000 1.125 250 E HN 0.228 nan 8.360 nan 0.000 0.397 251 L N 2.448 123.721 121.223 0.084 0.000 2.381 251 L HA 0.525 4.876 4.340 0.018 0.000 0.268 251 L C -0.043 176.892 176.870 0.107 0.000 0.997 251 L CA -0.913 53.999 54.840 0.120 0.000 0.818 251 L CB 2.005 44.157 42.059 0.155 0.000 1.310 251 L HN 0.339 nan 8.230 nan 0.000 0.416 252 R N 1.653 122.212 120.500 0.098 0.000 2.265 252 R HA 0.598 4.949 4.340 0.018 0.000 0.314 252 R C -1.135 175.235 176.300 0.117 0.000 1.053 252 R CA -0.402 55.755 56.100 0.095 0.000 0.931 252 R CB 1.510 31.843 30.300 0.055 0.000 1.024 252 R HN 0.298 nan 8.270 nan 0.000 0.457 253 V N 3.747 123.746 119.914 0.142 0.000 2.686 253 V HA 0.422 4.553 4.120 0.018 0.000 0.306 253 V C -0.484 175.720 176.094 0.184 0.000 1.065 253 V CA -0.902 61.482 62.300 0.140 0.000 0.894 253 V CB 2.089 33.976 31.823 0.106 0.000 1.004 253 V HN 0.686 nan 8.190 nan 0.000 0.424 254 R N 3.256 123.836 120.500 0.135 0.000 2.599 254 R HA 0.751 5.102 4.340 0.018 0.000 0.295 254 R C -1.762 174.604 176.300 0.110 0.000 0.963 254 R CA -0.746 55.437 56.100 0.137 0.000 0.883 254 R CB 1.541 31.890 30.300 0.082 0.000 1.171 254 R HN 0.573 nan 8.270 nan 0.000 0.450 255 L N 5.298 126.600 121.223 0.132 0.000 2.275 255 L HA 0.481 4.832 4.340 0.018 0.000 0.288 255 L C -0.512 176.392 176.870 0.056 0.000 1.046 255 L CA 0.024 54.904 54.840 0.068 0.000 0.805 255 L CB 1.417 43.512 42.059 0.060 0.000 1.193 255 L HN 0.546 nan 8.230 nan 0.000 0.426 256 L N 0.000 121.243 121.223 0.034 0.000 2.949 256 L HA 0.000 4.351 4.340 0.018 0.000 0.249 256 L CA 0.000 54.859 54.840 0.031 0.000 0.813 256 L CB 0.000 42.080 42.059 0.034 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502