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 2fo5_1_D DATA FIRST_RESID 3 DATA SEQUENCE DLPPSVDWRQ KGAVTGVKDQ GKCGSCWAFS TVVSVEGINA IRTGSLVSLS DATA SEQUENCE EQELIDCDTA DNDGCQGGLM DNAFEYIKNN GGLITEAAYP YRAARGTCNV DATA SEQUENCE ARAAQNSPVV VHIDGHQDVP ANSEEDLARA VANQPVSVAV EASGKAFMFY DATA SEQUENCE SEGVFTGECG TELDHGVAVV GYGVAEDGKA YWTVKNSWGP SWGEQGYIRV DATA SEQUENCE EKDSGASGGL CGIAMEASYP VKTY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.319 176.300 0.031 0.000 2.045 3 D CA 0.000 54.012 54.000 0.020 0.000 0.868 3 D CB 0.000 40.813 40.800 0.022 0.000 0.688 4 L N 4.608 125.853 121.223 0.037 0.000 2.331 4 L HA 0.376 4.716 4.340 -0.001 0.000 0.278 4 L C -1.787 175.126 176.870 0.073 0.000 1.106 4 L CA -1.236 53.645 54.840 0.068 0.000 0.824 4 L CB -0.041 42.057 42.059 0.065 0.000 1.142 4 L HN -0.004 nan 8.230 nan 0.000 0.443 5 P HA 0.129 nan 4.420 nan 0.000 0.269 5 P C -2.224 175.134 177.300 0.097 0.000 1.209 5 P CA -1.026 62.098 63.100 0.039 0.000 0.776 5 P CB 0.101 31.783 31.700 -0.030 0.000 0.876 6 P HA -0.027 nan 4.420 nan 0.000 0.229 6 P C 0.407 177.749 177.300 0.070 0.000 1.160 6 P CA 0.831 63.962 63.100 0.053 0.000 0.777 6 P CB 0.566 32.262 31.700 -0.006 0.000 0.814 7 S N -1.223 114.437 115.700 -0.067 0.000 2.556 7 S HA 0.570 5.040 4.470 -0.001 0.000 0.271 7 S C -1.641 172.642 174.600 -0.528 0.000 1.135 7 S CA -0.555 57.486 58.200 -0.264 0.000 0.858 7 S CB 1.671 64.766 63.200 -0.175 0.000 1.114 7 S HN -0.214 nan 8.310 nan 0.000 0.468 8 V N 3.090 122.548 119.914 -0.760 0.000 2.777 8 V HA 0.585 4.704 4.120 -0.001 0.000 0.306 8 V C -1.654 174.126 176.094 -0.524 0.000 1.112 8 V CA -0.683 61.170 62.300 -0.745 0.000 0.917 8 V CB 2.158 33.403 31.823 -0.965 0.000 1.018 8 V HN 0.898 nan 8.190 nan 0.000 0.426 9 D N 2.481 122.581 120.400 -0.500 0.000 2.328 9 D HA 0.246 4.886 4.640 -0.001 0.000 0.243 9 D C 0.139 176.267 176.300 -0.285 0.000 1.324 9 D CA -0.410 53.421 54.000 -0.282 0.000 0.966 9 D CB 0.871 41.568 40.800 -0.172 0.000 1.324 9 D HN 0.511 nan 8.370 nan 0.000 0.549 10 W N 2.158 123.448 121.300 -0.016 0.000 2.468 10 W HA -0.019 4.640 4.660 -0.001 0.000 0.262 10 W C 2.173 178.701 176.519 0.015 0.000 1.241 10 W CA 0.118 57.466 57.345 0.005 0.000 1.232 10 W CB 0.208 29.686 29.460 0.030 0.000 1.124 10 W HN 0.262 nan 8.180 nan 0.000 0.597 11 R N 0.027 120.625 120.500 0.163 0.000 2.075 11 R HA -0.147 4.192 4.340 -0.001 0.000 0.232 11 R C 2.031 178.367 176.300 0.060 0.000 1.126 11 R CA 1.379 57.543 56.100 0.107 0.000 0.963 11 R CB -0.554 29.753 30.300 0.012 0.000 0.858 11 R HN 0.327 nan 8.270 nan 0.000 0.435 12 Q N 0.428 120.228 119.800 0.001 0.000 2.291 12 Q HA -0.093 4.246 4.340 -0.001 0.000 0.205 12 Q C 1.088 177.089 176.000 0.002 0.000 0.970 12 Q CA 1.013 56.804 55.803 -0.021 0.000 0.876 12 Q CB 0.178 28.873 28.738 -0.072 0.000 0.935 12 Q HN 0.271 nan 8.270 nan 0.000 0.455 13 K N -0.362 120.059 120.400 0.036 0.000 2.437 13 K HA 0.123 4.443 4.320 -0.001 0.000 0.198 13 K C 0.552 177.243 176.600 0.152 0.000 1.024 13 K CA 0.375 56.715 56.287 0.088 0.000 1.148 13 K CB 0.669 33.232 32.500 0.105 0.000 0.860 13 K HN 0.256 nan 8.250 nan 0.000 0.515 14 G N 1.442 110.319 108.800 0.128 0.000 2.221 14 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.265 14 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.265 14 G C 0.474 175.457 174.900 0.138 0.000 1.041 14 G CA 0.367 45.537 45.100 0.116 0.000 0.807 14 G HN 0.426 nan 8.290 nan 0.000 0.502 15 A N -1.125 121.812 122.820 0.195 0.000 2.503 15 A HA 0.693 5.012 4.320 -0.001 0.000 0.263 15 A C 0.484 178.144 177.584 0.128 0.000 1.258 15 A CA 0.729 52.857 52.037 0.152 0.000 0.936 15 A CB 0.881 19.987 19.000 0.177 0.000 1.070 15 A HN 1.061 nan 8.150 nan 0.000 0.522 16 V N 1.398 121.403 119.914 0.152 0.000 2.525 16 V HA 0.398 4.518 4.120 -0.001 0.000 0.299 16 V C 0.570 176.743 176.094 0.132 0.000 1.034 16 V CA -0.236 62.157 62.300 0.154 0.000 0.863 16 V CB 1.419 33.377 31.823 0.224 0.000 0.999 16 V HN 0.514 nan 8.190 nan 0.000 0.423 17 T N 2.087 116.704 114.554 0.106 0.000 2.729 17 T HA 0.549 4.899 4.350 -0.001 0.000 0.298 17 T C 0.783 175.550 174.700 0.113 0.000 1.013 17 T CA 0.150 62.304 62.100 0.090 0.000 0.957 17 T CB 0.955 69.859 68.868 0.059 0.000 1.130 17 T HN 0.979 nan 8.240 nan 0.000 0.526 18 G N -0.561 108.295 108.800 0.094 0.000 2.606 18 G HA2 0.449 4.409 3.960 -0.001 0.000 0.252 18 G HA3 0.449 4.409 3.960 -0.001 0.000 0.252 18 G C -0.287 174.663 174.900 0.084 0.000 1.206 18 G CA -0.804 44.358 45.100 0.104 0.000 0.861 18 G HN 0.779 nan 8.290 nan 0.000 0.561 19 V N 2.153 122.114 119.914 0.078 0.000 2.637 19 V HA 0.180 4.300 4.120 -0.001 0.000 0.296 19 V C 0.291 176.392 176.094 0.013 0.000 1.046 19 V CA -0.042 62.261 62.300 0.005 0.000 1.066 19 V CB 0.930 32.748 31.823 -0.008 0.000 0.968 19 V HN 0.617 nan 8.190 nan 0.000 0.483 20 K N 2.658 123.046 120.400 -0.021 0.000 2.280 20 K HA 0.526 4.845 4.320 -0.001 0.000 0.234 20 K C -0.823 175.689 176.600 -0.147 0.000 1.028 20 K CA -0.816 55.454 56.287 -0.028 0.000 0.882 20 K CB 1.510 34.062 32.500 0.086 0.000 1.194 20 K HN 0.628 nan 8.250 nan 0.000 0.458 21 D N 1.510 121.814 120.400 -0.161 0.000 2.505 21 D HA 0.054 4.694 4.640 -0.001 0.000 0.250 21 D C 0.623 176.749 176.300 -0.289 0.000 1.164 21 D CA -0.265 53.633 54.000 -0.171 0.000 0.870 21 D CB 1.147 41.928 40.800 -0.033 0.000 1.160 21 D HN 0.505 nan 8.370 nan 0.000 0.549 22 Q N 2.943 122.410 119.800 -0.556 0.000 2.364 22 Q HA 0.132 4.472 4.340 -0.001 0.000 0.207 22 Q C 1.089 177.116 176.000 0.046 0.000 0.970 22 Q CA 0.705 56.180 55.803 -0.547 0.000 0.888 22 Q CB -0.013 28.304 28.738 -0.701 0.000 0.951 22 Q HN 0.551 nan 8.270 nan 0.000 0.469 23 G N 1.755 110.545 108.800 -0.016 0.000 2.562 23 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.250 23 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.250 23 G C 0.058 174.940 174.900 -0.031 0.000 1.269 23 G CA 0.222 45.321 45.100 -0.001 0.000 0.919 23 G HN 0.299 nan 8.290 nan 0.000 0.574 24 K N -0.755 119.629 120.400 -0.027 0.000 2.365 24 K HA 0.141 4.460 4.320 -0.001 0.000 0.199 24 K C 1.647 178.252 176.600 0.009 0.000 1.045 24 K CA 0.713 56.978 56.287 -0.037 0.000 0.962 24 K CB -0.202 32.273 32.500 -0.041 0.000 0.759 24 K HN 0.614 nan 8.250 nan 0.000 0.469 25 C N 1.784 121.117 119.300 0.056 0.000 2.648 25 C HA 0.209 4.669 4.460 -0.001 0.000 0.415 25 C C 1.456 176.529 174.990 0.138 0.000 1.366 25 C CA -0.860 58.222 59.018 0.106 0.000 1.756 25 C CB -0.536 27.302 27.740 0.162 0.000 2.549 25 C HN 0.580 nan 8.230 nan 0.000 0.597 26 G N 4.763 113.653 108.800 0.151 0.000 3.284 26 G HA2 0.215 4.174 3.960 -0.001 0.000 0.251 26 G HA3 0.215 4.174 3.960 -0.001 0.000 0.251 26 G C 0.853 175.929 174.900 0.292 0.000 0.913 26 G CA 0.413 45.629 45.100 0.193 0.000 1.947 26 G HN 1.129 nan 8.290 nan 0.000 0.635 27 S N -1.117 114.706 115.700 0.206 0.000 2.573 27 S HA -0.022 4.447 4.470 -0.001 0.000 0.244 27 S C 2.109 176.634 174.600 -0.126 0.000 0.984 27 S CA 0.113 58.308 58.200 -0.008 0.000 1.001 27 S CB -0.912 62.342 63.200 0.089 0.000 0.788 27 S HN 0.692 nan 8.310 nan 0.000 0.456 28 C N 0.845 120.175 119.300 0.051 0.000 2.403 28 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 28 C C 2.700 177.628 174.990 -0.103 0.000 1.248 28 C CA 0.567 59.564 59.018 -0.036 0.000 1.762 28 C CB -2.055 25.631 27.740 -0.091 0.000 2.014 28 C HN 0.895 nan 8.230 nan 0.000 0.486 29 W N 2.562 123.825 121.300 -0.061 0.000 2.342 29 W HA 0.003 4.663 4.660 -0.001 0.000 0.297 29 W C 2.211 178.641 176.519 -0.150 0.000 1.213 29 W CA 1.439 58.707 57.345 -0.128 0.000 1.251 29 W CB -1.554 27.832 29.460 -0.124 0.000 1.136 29 W HN 0.481 nan 8.180 nan 0.000 0.526 30 A N 0.702 122.855 122.820 -1.112 0.000 1.897 30 A HA -0.039 4.280 4.320 -0.001 0.000 0.215 30 A C 1.879 179.077 177.584 -0.642 0.000 1.181 30 A CA 1.286 52.687 52.037 -1.061 0.000 0.620 30 A CB -1.324 16.819 19.000 -1.429 0.000 0.821 30 A HN 0.183 nan 8.150 nan 0.000 0.443 31 F N 0.151 119.802 119.950 -0.500 0.000 2.186 31 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 31 F C 2.965 178.602 175.800 -0.272 0.000 1.090 31 F CA 1.489 59.273 58.000 -0.361 0.000 1.307 31 F CB -0.452 38.340 39.000 -0.347 0.000 1.019 31 F HN 0.276 nan 8.300 nan 0.000 0.489 32 S N -0.566 115.071 115.700 -0.105 0.000 2.356 32 S HA -0.198 4.271 4.470 -0.001 0.000 0.223 32 S C 2.169 176.703 174.600 -0.110 0.000 1.032 32 S CA 2.154 60.290 58.200 -0.107 0.000 1.005 32 S CB -0.643 62.481 63.200 -0.126 0.000 0.867 32 S HN 0.376 nan 8.310 nan 0.000 0.449 33 T N 1.805 116.231 114.554 -0.213 0.000 2.684 33 T HA -0.083 4.266 4.350 -0.001 0.000 0.267 33 T C 1.845 176.479 174.700 -0.110 0.000 1.036 33 T CA 1.640 63.563 62.100 -0.295 0.000 1.148 33 T CB -0.642 67.961 68.868 -0.441 0.000 0.863 33 T HN 0.282 nan 8.240 nan 0.000 0.436 34 V N 1.233 121.044 119.914 -0.172 0.000 2.343 34 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 34 V C 2.662 178.725 176.094 -0.051 0.000 1.051 34 V CA 1.271 63.492 62.300 -0.131 0.000 1.036 34 V CB -0.719 30.951 31.823 -0.254 0.000 0.654 34 V HN 0.323 nan 8.190 nan 0.000 0.451 35 V N -0.190 119.702 119.914 -0.037 0.000 2.287 35 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 35 V C 2.555 178.668 176.094 0.030 0.000 1.053 35 V CA 2.491 64.796 62.300 0.008 0.000 1.027 35 V CB -0.814 31.021 31.823 0.020 0.000 0.646 35 V HN 0.564 nan 8.190 nan 0.000 0.447 36 S N -0.320 115.423 115.700 0.073 0.000 2.368 36 S HA -0.152 4.318 4.470 -0.001 0.000 0.225 36 S C 1.965 176.615 174.600 0.082 0.000 1.030 36 S CA 1.517 59.782 58.200 0.109 0.000 0.999 36 S CB -0.179 63.188 63.200 0.279 0.000 0.844 36 S HN 0.391 nan 8.310 nan 0.000 0.459 37 V N 1.839 121.825 119.914 0.121 0.000 2.379 37 V HA -0.124 3.995 4.120 -0.001 0.000 0.245 37 V C 2.247 178.350 176.094 0.015 0.000 1.044 37 V CA 1.468 63.817 62.300 0.081 0.000 1.036 37 V CB -0.646 31.239 31.823 0.104 0.000 0.664 37 V HN 0.479 nan 8.190 nan 0.000 0.453 38 E N 0.511 120.714 120.200 0.005 0.000 2.110 38 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 38 E C 2.306 178.894 176.600 -0.020 0.000 0.988 38 E CA 1.268 57.666 56.400 -0.004 0.000 0.804 38 E CB -0.453 29.247 29.700 -0.000 0.000 0.745 38 E HN 0.652 nan 8.360 nan 0.000 0.458 39 G N 1.479 110.252 108.800 -0.045 0.000 2.433 39 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.216 39 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.216 39 G C 1.573 176.360 174.900 -0.188 0.000 1.186 39 G CA 0.505 45.529 45.100 -0.127 0.000 0.779 39 G HN 0.164 nan 8.290 nan 0.000 0.543 40 I N 1.369 121.846 120.570 -0.155 0.000 2.493 40 I HA -0.082 4.088 4.170 -0.001 0.000 0.254 40 I C 2.176 178.249 176.117 -0.073 0.000 1.160 40 I CA 0.931 62.141 61.300 -0.149 0.000 1.445 40 I CB -0.341 37.593 38.000 -0.110 0.000 1.086 40 I HN 0.248 nan 8.210 nan 0.000 0.433 41 N N 0.608 119.287 118.700 -0.035 0.000 2.216 41 N HA -0.138 4.602 4.740 -0.001 0.000 0.183 41 N C 1.881 177.409 175.510 0.029 0.000 1.017 41 N CA 1.271 54.331 53.050 0.017 0.000 0.861 41 N CB 0.100 38.599 38.487 0.022 0.000 0.986 41 N HN 0.423 nan 8.380 nan 0.000 0.428 42 A N 1.392 124.212 122.820 -0.000 0.000 1.898 42 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 42 A C 2.271 179.865 177.584 0.018 0.000 1.181 42 A CA 0.695 52.743 52.037 0.017 0.000 0.620 42 A CB -0.526 18.486 19.000 0.020 0.000 0.819 42 A HN 0.322 nan 8.150 nan 0.000 0.442 43 I N -0.984 119.563 120.570 -0.038 0.000 2.315 43 I HA -0.213 3.957 4.170 -0.001 0.000 0.248 43 I C 2.612 178.744 176.117 0.023 0.000 1.117 43 I CA 0.974 62.255 61.300 -0.032 0.000 1.404 43 I CB -0.230 37.655 38.000 -0.193 0.000 1.071 43 I HN 0.208 nan 8.210 nan 0.000 0.419 44 R N 0.137 120.661 120.500 0.040 0.000 2.161 44 R HA -0.015 4.325 4.340 -0.001 0.000 0.213 44 R C 2.144 178.520 176.300 0.126 0.000 1.055 44 R CA 1.766 57.932 56.100 0.110 0.000 0.996 44 R CB -0.536 29.865 30.300 0.168 0.000 0.901 44 R HN 0.471 nan 8.270 nan 0.000 0.456 45 T N -4.733 109.882 114.554 0.102 0.000 2.971 45 T HA 0.211 4.560 4.350 -0.001 0.000 0.252 45 T C 1.334 176.054 174.700 0.035 0.000 1.022 45 T CA 0.743 62.878 62.100 0.059 0.000 0.980 45 T CB 0.831 69.745 68.868 0.077 0.000 1.044 45 T HN 0.300 nan 8.240 nan 0.000 0.501 46 G N 1.012 109.839 108.800 0.045 0.000 2.179 46 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 46 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 46 G C 0.144 175.068 174.900 0.040 0.000 0.977 46 G CA 0.318 45.444 45.100 0.043 0.000 0.641 46 G HN 1.106 nan 8.290 nan 0.000 0.533 47 S N -0.181 115.542 115.700 0.039 0.000 2.474 47 S HA 0.657 5.126 4.470 -0.001 0.000 0.321 47 S C -0.194 174.428 174.600 0.038 0.000 1.080 47 S CA -0.677 57.545 58.200 0.036 0.000 1.106 47 S CB 1.101 64.320 63.200 0.031 0.000 0.984 47 S HN 1.107 nan 8.310 nan 0.000 0.464 48 L N 7.418 128.664 121.223 0.039 0.000 2.283 48 L HA 0.575 4.915 4.340 -0.001 0.000 0.287 48 L C -1.070 175.819 176.870 0.032 0.000 1.073 48 L CA 0.118 54.981 54.840 0.039 0.000 0.822 48 L CB 0.674 42.762 42.059 0.049 0.000 1.186 48 L HN 0.500 nan 8.230 nan 0.000 0.436 49 V N 3.727 123.656 119.914 0.025 0.000 2.495 49 V HA 0.484 4.603 4.120 -0.001 0.000 0.298 49 V C 0.247 176.348 176.094 0.011 0.000 1.031 49 V CA -0.720 61.592 62.300 0.019 0.000 0.871 49 V CB 1.734 33.567 31.823 0.015 0.000 0.988 49 V HN 0.771 nan 8.190 nan 0.000 0.432 50 S N 5.514 121.220 115.700 0.011 0.000 2.499 50 S HA 0.596 5.066 4.470 -0.001 0.000 0.275 50 S C -0.162 174.429 174.600 -0.014 0.000 1.257 50 S CA -0.355 57.845 58.200 0.000 0.000 1.050 50 S CB 0.274 63.479 63.200 0.009 0.000 0.937 50 S HN 0.473 nan 8.310 nan 0.000 0.490 51 L N 1.749 122.948 121.223 -0.040 0.000 2.365 51 L HA 0.527 4.866 4.340 -0.001 0.000 0.267 51 L C 0.723 177.542 176.870 -0.085 0.000 1.033 51 L CA -0.763 54.046 54.840 -0.052 0.000 0.802 51 L CB 1.128 43.154 42.059 -0.056 0.000 1.267 51 L HN 0.521 nan 8.230 nan 0.000 0.457 52 S N 0.474 116.138 115.700 -0.060 0.000 2.411 52 S HA 0.077 4.547 4.470 -0.001 0.000 0.304 52 S C 0.958 175.470 174.600 -0.148 0.000 1.098 52 S CA -0.743 57.428 58.200 -0.047 0.000 1.068 52 S CB 0.207 63.461 63.200 0.090 0.000 1.032 52 S HN 0.633 nan 8.310 nan 0.000 0.511 53 E N 3.912 123.912 120.200 -0.334 0.000 2.274 53 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 53 E C 1.486 177.918 176.600 -0.280 0.000 0.996 53 E CA 0.464 56.539 56.400 -0.541 0.000 0.840 53 E CB -0.245 28.708 29.700 -1.245 0.000 0.772 53 E HN 0.696 nan 8.360 nan 0.000 0.491 54 Q N 1.646 121.428 119.800 -0.030 0.000 2.119 54 Q HA -0.162 4.177 4.340 -0.001 0.000 0.201 54 Q C 2.034 178.171 176.000 0.228 0.000 0.972 54 Q CA 1.845 57.720 55.803 0.120 0.000 0.847 54 Q CB -0.123 28.650 28.738 0.058 0.000 0.903 54 Q HN 0.495 nan 8.270 nan 0.000 0.433 55 E N -0.557 119.798 120.200 0.258 0.000 2.077 55 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 55 E C 1.816 178.363 176.600 -0.088 0.000 0.989 55 E CA 1.174 57.615 56.400 0.069 0.000 0.800 55 E CB -0.146 29.514 29.700 -0.067 0.000 0.746 55 E HN 0.442 nan 8.360 nan 0.000 0.452 56 L N 0.545 121.671 121.223 -0.161 0.000 2.046 56 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 56 L C 2.578 179.410 176.870 -0.063 0.000 1.077 56 L CA 0.955 55.644 54.840 -0.252 0.000 0.747 56 L CB -0.404 41.470 42.059 -0.308 0.000 0.896 56 L HN 0.252 nan 8.230 nan 0.000 0.432 57 I N -0.072 120.461 120.570 -0.062 0.000 2.179 57 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 57 I C 2.034 178.222 176.117 0.118 0.000 1.088 57 I CA 1.352 62.717 61.300 0.109 0.000 1.357 57 I CB -0.359 37.676 38.000 0.060 0.000 1.051 57 I HN 0.277 nan 8.210 nan 0.000 0.409 58 D N 0.095 120.547 120.400 0.087 0.000 2.162 58 D HA -0.064 4.575 4.640 -0.001 0.000 0.203 58 D C 2.140 178.457 176.300 0.029 0.000 0.967 58 D CA 1.159 55.212 54.000 0.089 0.000 0.840 58 D CB -0.146 40.765 40.800 0.185 0.000 0.972 58 D HN 0.398 nan 8.370 nan 0.000 0.482 59 C N 0.127 119.392 119.300 -0.057 0.000 2.558 59 C HA 0.103 4.562 4.460 -0.001 0.000 0.288 59 C C 1.093 175.928 174.990 -0.259 0.000 1.338 59 C CA -0.712 58.241 59.018 -0.109 0.000 1.760 59 C CB -0.267 27.439 27.740 -0.057 0.000 2.159 59 C HN 0.130 nan 8.230 nan 0.000 0.518 60 D N 2.044 122.148 120.400 -0.494 0.000 2.517 60 D HA 0.121 4.761 4.640 -0.001 0.000 0.220 60 D C 1.114 177.337 176.300 -0.129 0.000 1.158 60 D CA 0.327 54.069 54.000 -0.430 0.000 0.992 60 D CB 0.232 40.730 40.800 -0.502 0.000 1.058 60 D HN 0.527 nan 8.370 nan 0.000 0.516 61 T N -0.983 113.533 114.554 -0.064 0.000 3.084 61 T HA 0.364 4.714 4.350 -0.001 0.000 0.270 61 T C 1.710 176.383 174.700 -0.045 0.000 1.008 61 T CA 0.218 62.289 62.100 -0.049 0.000 0.900 61 T CB 0.531 69.390 68.868 -0.016 0.000 1.084 61 T HN 0.123 nan 8.240 nan 0.000 0.538 62 A N 2.495 125.301 122.820 -0.023 0.000 1.877 62 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 62 A C 2.082 179.635 177.584 -0.052 0.000 1.186 62 A CA 1.777 53.804 52.037 -0.017 0.000 0.620 62 A CB -0.332 18.677 19.000 0.015 0.000 0.822 62 A HN 0.541 nan 8.150 nan 0.000 0.443 63 D N -2.225 118.120 120.400 -0.091 0.000 2.403 63 D HA 0.060 4.699 4.640 -0.001 0.000 0.280 63 D C -0.280 175.890 176.300 -0.217 0.000 1.091 63 D CA -0.222 53.702 54.000 -0.126 0.000 0.884 63 D CB -0.149 40.587 40.800 -0.108 0.000 1.427 63 D HN 0.231 nan 8.370 nan 0.000 0.504 64 N N 1.575 120.088 118.700 -0.312 0.000 2.503 64 N HA 0.082 4.821 4.740 -0.001 0.000 0.267 64 N C -0.418 174.863 175.510 -0.381 0.000 1.214 64 N CA 0.355 53.065 53.050 -0.566 0.000 0.959 64 N CB 1.223 39.105 38.487 -1.008 0.000 1.142 64 N HN -0.053 nan 8.380 nan 0.000 0.455 65 D N 0.208 120.376 120.400 -0.386 0.000 2.943 65 D HA 0.315 4.955 4.640 -0.001 0.000 0.347 65 D C 1.030 177.330 176.300 -0.000 0.000 1.305 65 D CA -0.253 53.656 54.000 -0.151 0.000 0.870 65 D CB -0.330 40.396 40.800 -0.124 0.000 1.081 65 D HN 0.697 nan 8.370 nan 0.000 0.492 66 G N 0.516 109.403 108.800 0.144 0.000 2.684 66 G HA2 -0.440 3.519 3.960 -0.001 0.000 0.332 66 G HA3 -0.440 3.519 3.960 -0.001 0.000 0.332 66 G C 1.536 176.673 174.900 0.396 0.000 1.306 66 G CA 0.588 45.888 45.100 0.334 0.000 1.002 66 G HN 0.508 nan 8.290 nan 0.000 0.545 67 C N 0.912 120.351 119.300 0.232 0.000 2.466 67 C HA 0.141 4.600 4.460 -0.001 0.000 0.283 67 C C 2.451 177.544 174.990 0.171 0.000 1.472 67 C CA 1.264 60.403 59.018 0.201 0.000 1.765 67 C CB -0.833 26.975 27.740 0.112 0.000 1.724 67 C HN 0.556 nan 8.230 nan 0.000 0.560 68 Q N 0.352 120.231 119.800 0.133 0.000 2.360 68 Q HA 0.315 4.655 4.340 -0.001 0.000 0.202 68 Q C 0.952 176.987 176.000 0.059 0.000 0.915 68 Q CA 0.633 56.481 55.803 0.074 0.000 0.943 68 Q CB 0.434 29.188 28.738 0.027 0.000 1.064 68 Q HN 0.749 nan 8.270 nan 0.000 0.511 69 G N -1.184 107.683 108.800 0.111 0.000 2.357 69 G HA2 0.319 4.278 3.960 -0.001 0.000 0.643 69 G HA3 0.319 4.278 3.960 -0.001 0.000 0.643 69 G C -0.614 173.948 174.900 -0.564 0.000 1.358 69 G CA -0.518 44.569 45.100 -0.021 0.000 0.986 69 G HN 0.388 nan 8.290 nan 0.000 0.620 70 G N -1.608 106.688 108.800 -0.840 0.000 2.428 70 G HA2 0.667 4.627 3.960 -0.001 0.000 0.304 70 G HA3 0.667 4.627 3.960 -0.001 0.000 0.304 70 G C -2.360 172.169 174.900 -0.618 0.000 1.303 70 G CA -0.470 43.822 45.100 -1.347 0.000 0.825 70 G HN 1.418 nan 8.290 nan 0.000 0.484 71 L N 0.108 121.034 121.223 -0.495 0.000 2.408 71 L HA 0.607 4.947 4.340 -0.001 0.000 0.268 71 L C 1.233 178.030 176.870 -0.121 0.000 0.986 71 L CA -0.779 53.944 54.840 -0.195 0.000 0.820 71 L CB 1.860 43.809 42.059 -0.184 0.000 1.303 71 L HN 0.668 nan 8.230 nan 0.000 0.411 72 M N 0.986 120.520 119.600 -0.109 0.000 2.159 72 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 72 M C 1.552 177.553 176.300 -0.499 0.000 1.063 72 M CA 1.419 56.529 55.300 -0.317 0.000 1.110 72 M CB -0.492 31.917 32.600 -0.318 0.000 1.374 72 M HN 0.719 nan 8.290 nan 0.000 0.411 73 D N -0.567 119.678 120.400 -0.257 0.000 2.178 73 D HA -0.183 4.457 4.640 -0.001 0.000 0.202 73 D C 1.378 177.547 176.300 -0.218 0.000 0.974 73 D CA 1.215 55.037 54.000 -0.298 0.000 0.841 73 D CB -0.820 39.873 40.800 -0.178 0.000 0.953 73 D HN 0.316 nan 8.370 nan 0.000 0.478 74 N N 1.165 119.779 118.700 -0.143 0.000 2.188 74 N HA -0.042 4.698 4.740 -0.001 0.000 0.184 74 N C 1.937 177.435 175.510 -0.019 0.000 1.018 74 N CA 1.583 54.590 53.050 -0.072 0.000 0.858 74 N CB -0.386 38.020 38.487 -0.134 0.000 0.989 74 N HN 0.376 nan 8.380 nan 0.000 0.426 75 A N 0.426 123.198 122.820 -0.080 0.000 1.898 75 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 75 A C 1.866 179.477 177.584 0.046 0.000 1.181 75 A CA 0.824 52.863 52.037 0.003 0.000 0.620 75 A CB -0.732 18.245 19.000 -0.039 0.000 0.819 75 A HN 0.118 nan 8.150 nan 0.000 0.442 76 F N 0.148 120.097 119.950 -0.001 0.000 2.134 76 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 76 F C 2.322 178.178 175.800 0.094 0.000 1.097 76 F CA 1.579 59.583 58.000 0.006 0.000 1.264 76 F CB -0.776 38.138 39.000 -0.144 0.000 1.001 76 F HN 0.306 nan 8.300 nan 0.000 0.479 77 E N -0.433 119.940 120.200 0.289 0.000 2.077 77 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 77 E C 2.164 178.862 176.600 0.163 0.000 0.989 77 E CA 1.387 57.924 56.400 0.229 0.000 0.800 77 E CB -0.737 29.077 29.700 0.189 0.000 0.746 77 E HN 0.490 nan 8.360 nan 0.000 0.452 78 Y N 0.569 120.912 120.300 0.073 0.000 2.128 78 Y HA -0.179 4.371 4.550 -0.001 0.000 0.284 78 Y C 1.946 177.880 175.900 0.056 0.000 1.154 78 Y CA 2.126 60.256 58.100 0.050 0.000 1.149 78 Y CB -0.285 38.199 38.460 0.041 0.000 0.976 78 Y HN 0.059 nan 8.280 nan 0.000 0.505 79 I N 0.664 121.298 120.570 0.107 0.000 2.208 79 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 79 I C 2.615 178.709 176.117 -0.039 0.000 1.097 79 I CA 1.916 63.225 61.300 0.015 0.000 1.363 79 I CB -0.530 37.573 38.000 0.172 0.000 1.051 79 I HN 0.236 nan 8.210 nan 0.000 0.413 80 K N 1.170 121.588 120.400 0.031 0.000 2.057 80 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 80 K C 1.524 178.101 176.600 -0.038 0.000 1.049 80 K CA 1.683 57.981 56.287 0.019 0.000 0.931 80 K CB -0.011 32.520 32.500 0.051 0.000 0.714 80 K HN 0.308 nan 8.250 nan 0.000 0.440 81 N N 0.808 119.460 118.700 -0.081 0.000 2.398 81 N HA -0.028 4.712 4.740 -0.001 0.000 0.188 81 N C -0.229 175.175 175.510 -0.177 0.000 1.122 81 N CA 0.529 53.517 53.050 -0.103 0.000 0.866 81 N CB 0.306 38.753 38.487 -0.067 0.000 0.970 81 N HN 0.252 nan 8.380 nan 0.000 0.462 82 N N -0.389 118.123 118.700 -0.313 0.000 2.480 82 N HA 0.253 4.993 4.740 -0.001 0.000 0.281 82 N C 0.320 175.702 175.510 -0.214 0.000 1.381 82 N CA 0.029 52.864 53.050 -0.358 0.000 0.903 82 N CB 0.977 38.996 38.487 -0.780 0.000 1.274 82 N HN 0.068 nan 8.380 nan 0.000 0.505 83 G N 0.056 108.815 108.800 -0.068 0.000 2.198 83 G HA2 0.029 3.988 3.960 -0.001 0.000 0.257 83 G HA3 0.029 3.988 3.960 -0.001 0.000 0.257 83 G C 0.649 175.568 174.900 0.032 0.000 1.042 83 G CA 0.379 45.534 45.100 0.091 0.000 0.791 83 G HN 0.844 nan 8.290 nan 0.000 0.502 84 G N -1.512 107.273 108.800 -0.024 0.000 2.681 84 G HA2 0.069 4.029 3.960 -0.001 0.000 0.220 84 G HA3 0.069 4.029 3.960 -0.001 0.000 0.220 84 G C -0.358 174.474 174.900 -0.113 0.000 1.353 84 G CA -0.221 44.777 45.100 -0.170 0.000 0.872 84 G HN 1.318 nan 8.290 nan 0.000 0.557 85 L N 0.182 121.340 121.223 -0.108 0.000 2.346 85 L HA 0.697 5.036 4.340 -0.001 0.000 0.276 85 L C 0.716 177.544 176.870 -0.069 0.000 1.006 85 L CA -1.008 53.812 54.840 -0.034 0.000 0.817 85 L CB 1.563 43.619 42.059 -0.004 0.000 1.272 85 L HN 0.742 nan 8.230 nan 0.000 0.421 86 I N 1.832 122.373 120.570 -0.049 0.000 2.886 86 I HA 0.150 4.320 4.170 -0.001 0.000 0.299 86 I C 0.619 176.727 176.117 -0.014 0.000 1.044 86 I CA -0.133 61.141 61.300 -0.044 0.000 1.310 86 I CB 1.782 39.749 38.000 -0.054 0.000 1.441 86 I HN 0.701 nan 8.210 nan 0.000 0.578 87 T N 1.178 115.732 114.554 0.001 0.000 2.860 87 T HA 0.083 4.433 4.350 -0.001 0.000 0.299 87 T C 0.826 175.549 174.700 0.038 0.000 1.045 87 T CA -0.385 61.722 62.100 0.012 0.000 1.071 87 T CB 1.344 70.221 68.868 0.015 0.000 0.985 87 T HN 0.703 nan 8.240 nan 0.000 0.537 88 E N 1.693 121.906 120.200 0.023 0.000 2.058 88 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 88 E C 2.316 178.947 176.600 0.050 0.000 0.997 88 E CA 1.965 58.383 56.400 0.031 0.000 0.801 88 E CB -1.033 28.673 29.700 0.010 0.000 0.746 88 E HN 0.835 nan 8.360 nan 0.000 0.450 89 A N 0.716 123.561 122.820 0.041 0.000 1.917 89 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 89 A C 2.440 180.057 177.584 0.055 0.000 1.182 89 A CA 2.459 54.520 52.037 0.041 0.000 0.633 89 A CB -1.067 17.953 19.000 0.033 0.000 0.819 89 A HN 0.421 nan 8.150 nan 0.000 0.448 90 A N -3.325 119.539 122.820 0.074 0.000 2.014 90 A HA 0.160 4.479 4.320 -0.001 0.000 0.218 90 A C 1.020 178.723 177.584 0.199 0.000 1.163 90 A CA 1.175 53.274 52.037 0.103 0.000 0.652 90 A CB -0.198 18.850 19.000 0.080 0.000 0.808 90 A HN 0.661 nan 8.150 nan 0.000 0.449 91 Y N 0.517 120.817 120.300 0.000 0.000 2.513 91 Y HA 0.259 4.809 4.550 -0.001 0.000 0.341 91 Y C -2.643 173.262 175.900 0.007 0.000 1.075 91 Y CA -2.591 55.510 58.100 0.001 0.000 1.190 91 Y CB 1.422 39.879 38.460 -0.004 0.000 1.111 91 Y HN 0.134 nan 8.280 nan 0.000 0.644 92 P HA -0.141 nan 4.420 nan 0.000 0.267 92 P C -0.627 176.650 177.300 -0.038 0.000 1.200 92 P CA 0.314 63.400 63.100 -0.023 0.000 0.772 92 P CB 0.963 32.649 31.700 -0.024 0.000 0.855 93 Y N 2.940 123.188 120.300 -0.088 0.000 2.526 93 Y HA 0.030 4.580 4.550 0.000 0.000 0.330 93 Y C 1.430 177.294 175.900 -0.061 0.000 1.156 93 Y CA 0.274 58.333 58.100 -0.068 0.000 1.419 93 Y CB 0.539 39.012 38.460 0.022 0.000 1.250 93 Y HN 0.282 nan 8.280 nan 0.000 0.540 94 R N 3.867 124.021 120.500 -0.577 0.000 2.404 94 R HA 0.399 4.739 4.340 -0.001 0.000 0.237 94 R C 0.755 176.658 176.300 -0.661 0.000 0.907 94 R CA 0.593 56.400 56.100 -0.488 0.000 1.063 94 R CB 0.273 30.386 30.300 -0.312 0.000 1.134 94 R HN 0.818 nan 8.270 nan 0.000 0.529 95 A N -0.498 121.532 122.820 -1.316 0.000 2.860 95 A HA -0.061 4.259 4.320 -0.001 0.000 0.267 95 A C 0.213 177.615 177.584 -0.304 0.000 1.421 95 A CA 0.996 52.541 52.037 -0.819 0.000 0.831 95 A CB -1.838 16.905 19.000 -0.428 0.000 1.041 95 A HN 0.428 nan 8.150 nan 0.000 0.623 96 A N -1.440 121.224 122.820 -0.260 0.000 2.594 96 A HA 0.739 5.059 4.320 -0.001 0.000 0.296 96 A C -0.292 177.245 177.584 -0.078 0.000 1.061 96 A CA 0.140 52.108 52.037 -0.115 0.000 0.689 96 A CB 0.778 19.712 19.000 -0.109 0.000 1.280 96 A HN 1.096 nan 8.150 nan 0.000 0.406 97 R N 0.783 121.273 120.500 -0.017 0.000 2.357 97 R HA 0.538 4.878 4.340 -0.001 0.000 0.296 97 R C 0.557 176.856 176.300 -0.002 0.000 1.052 97 R CA 0.754 56.860 56.100 0.010 0.000 0.988 97 R CB 1.059 31.388 30.300 0.048 0.000 1.025 97 R HN 1.018 nan 8.270 nan 0.000 0.469 98 G N 0.817 109.621 108.800 0.007 0.000 3.217 98 G HA2 0.290 4.249 3.960 -0.001 0.000 0.213 98 G HA3 0.290 4.249 3.960 -0.001 0.000 0.213 98 G C -0.820 174.105 174.900 0.041 0.000 1.294 98 G CA -0.499 44.607 45.100 0.009 0.000 0.987 98 G HN 0.626 nan 8.290 nan 0.000 0.584 99 T N -2.833 111.751 114.554 0.051 0.000 2.922 99 T HA 0.338 4.687 4.350 -0.001 0.000 0.285 99 T C 0.319 175.084 174.700 0.107 0.000 1.005 99 T CA -0.567 61.570 62.100 0.062 0.000 1.061 99 T CB 1.171 70.068 68.868 0.048 0.000 1.007 99 T HN 0.794 nan 8.240 nan 0.000 0.502 100 C N 4.078 123.431 119.300 0.089 0.000 2.667 100 C HA 0.220 4.679 4.460 -0.001 0.000 0.392 100 C C 0.624 175.665 174.990 0.086 0.000 1.332 100 C CA -0.469 58.603 59.018 0.089 0.000 1.594 100 C CB -2.220 25.549 27.740 0.047 0.000 2.345 100 C HN 0.824 nan 8.230 nan 0.000 0.594 101 N N 4.144 122.939 118.700 0.157 0.000 2.401 101 N HA 0.039 4.779 4.740 -0.001 0.000 0.264 101 N C 1.172 176.691 175.510 0.015 0.000 1.238 101 N CA -0.043 53.095 53.050 0.147 0.000 0.889 101 N CB 0.975 39.623 38.487 0.269 0.000 1.196 101 N HN 0.653 nan 8.380 nan 0.000 0.511 102 V N 0.619 120.399 119.914 -0.223 0.000 2.515 102 V HA -0.150 3.969 4.120 -0.001 0.000 0.250 102 V C 2.142 178.161 176.094 -0.125 0.000 1.058 102 V CA 1.993 64.085 62.300 -0.346 0.000 1.064 102 V CB -0.319 31.297 31.823 -0.345 0.000 0.675 102 V HN 0.328 nan 8.190 nan 0.000 0.461 103 A N 0.871 123.657 122.820 -0.057 0.000 1.873 103 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 103 A C 2.205 179.787 177.584 -0.004 0.000 1.193 103 A CA 2.424 54.448 52.037 -0.021 0.000 0.629 103 A CB -0.590 18.408 19.000 -0.003 0.000 0.826 103 A HN 0.628 nan 8.150 nan 0.000 0.447 104 R N -0.240 120.270 120.500 0.016 0.000 2.148 104 R HA 0.182 4.522 4.340 -0.001 0.000 0.223 104 R C 2.148 178.475 176.300 0.045 0.000 1.088 104 R CA 1.002 57.121 56.100 0.033 0.000 0.985 104 R CB -0.504 29.825 30.300 0.047 0.000 0.880 104 R HN 0.457 nan 8.270 nan 0.000 0.451 105 A N 0.922 123.775 122.820 0.056 0.000 2.172 105 A HA 0.080 4.399 4.320 -0.001 0.000 0.216 105 A C 1.967 179.577 177.584 0.044 0.000 1.154 105 A CA 1.378 53.470 52.037 0.091 0.000 0.701 105 A CB -0.300 18.797 19.000 0.163 0.000 0.789 105 A HN 0.357 nan 8.150 nan 0.000 0.465 106 A N -1.626 121.201 122.820 0.011 0.000 2.348 106 A HA 0.256 4.576 4.320 -0.001 0.000 0.224 106 A C 1.739 179.330 177.584 0.012 0.000 1.227 106 A CA 0.628 52.667 52.037 0.004 0.000 0.885 106 A CB -0.106 18.885 19.000 -0.015 0.000 0.933 106 A HN 0.515 nan 8.150 nan 0.000 0.506 107 Q N 0.378 120.189 119.800 0.017 0.000 2.123 107 Q HA -0.063 4.276 4.340 -0.001 0.000 0.199 107 Q C 0.358 176.369 176.000 0.018 0.000 0.966 107 Q CA 1.058 56.871 55.803 0.016 0.000 0.845 107 Q CB 0.026 28.773 28.738 0.016 0.000 0.907 107 Q HN 0.551 nan 8.270 nan 0.000 0.439 108 N N 0.991 119.705 118.700 0.022 0.000 2.482 108 N HA 0.008 4.748 4.740 -0.001 0.000 0.220 108 N C -1.001 174.521 175.510 0.020 0.000 1.255 108 N CA 0.790 53.853 53.050 0.021 0.000 0.850 108 N CB 0.165 38.667 38.487 0.024 0.000 1.127 108 N HN 0.276 nan 8.380 nan 0.000 0.475 109 S N -1.582 114.128 115.700 0.018 0.000 3.167 109 S HA -0.057 4.413 4.470 -0.001 0.000 0.768 109 S C -3.270 171.339 174.600 0.015 0.000 0.872 109 S CA -1.272 56.938 58.200 0.016 0.000 1.332 109 S CB -0.739 62.471 63.200 0.017 0.000 0.948 109 S HN 0.123 nan 8.310 nan 0.000 0.259 110 P HA 0.670 nan 4.420 nan 0.000 0.293 110 P C -0.899 176.408 177.300 0.012 0.000 1.313 110 P CA -0.494 62.614 63.100 0.014 0.000 0.787 110 P CB 0.995 32.708 31.700 0.021 0.000 0.910 111 V N 3.447 123.361 119.914 0.001 0.000 3.055 111 V HA 0.128 4.247 4.120 -0.001 0.000 0.249 111 V C -0.156 175.916 176.094 -0.037 0.000 1.006 111 V CA -0.800 61.496 62.300 -0.006 0.000 0.960 111 V CB 1.224 33.049 31.823 0.003 0.000 1.030 111 V HN 0.546 nan 8.190 nan 0.000 0.508 112 V N 1.423 121.291 119.914 -0.076 0.000 2.656 112 V HA 0.901 5.021 4.120 -0.001 0.000 0.307 112 V C -0.454 175.480 176.094 -0.268 0.000 1.051 112 V CA -0.829 61.367 62.300 -0.174 0.000 0.893 112 V CB 2.047 33.730 31.823 -0.232 0.000 0.999 112 V HN 0.347 nan 8.190 nan 0.000 0.426 113 V N 5.456 125.232 119.914 -0.230 0.000 2.407 113 V HA 0.498 4.618 4.120 -0.001 0.000 0.278 113 V C 0.004 175.932 176.094 -0.278 0.000 1.037 113 V CA -0.218 61.975 62.300 -0.177 0.000 0.900 113 V CB 0.854 32.639 31.823 -0.062 0.000 0.983 113 V HN 0.966 nan 8.190 nan 0.000 0.459 114 H N 4.989 124.040 119.070 -0.032 0.000 2.502 114 H HA 0.689 5.244 4.556 -0.001 0.000 0.338 114 H C -0.184 175.081 175.328 -0.105 0.000 1.155 114 H CA -0.362 55.646 56.048 -0.068 0.000 1.237 114 H CB 2.357 32.066 29.762 -0.088 0.000 1.534 114 H HN 0.686 nan 8.280 nan 0.000 0.523 115 I N -1.621 118.980 120.570 0.051 0.000 2.865 115 I HA 0.306 4.476 4.170 -0.001 0.000 0.302 115 I C -0.167 175.929 176.117 -0.035 0.000 1.140 115 I CA -0.860 60.427 61.300 -0.022 0.000 1.021 115 I CB 2.608 40.610 38.000 0.003 0.000 1.233 115 I HN 0.245 nan 8.210 nan 0.000 0.427 116 D N 2.943 123.298 120.400 -0.075 0.000 2.289 116 D HA 0.296 4.935 4.640 -0.001 0.000 0.207 116 D C 0.892 177.156 176.300 -0.061 0.000 0.966 116 D CA 1.313 55.268 54.000 -0.075 0.000 0.868 116 D CB 0.769 41.516 40.800 -0.090 0.000 0.943 116 D HN 0.939 nan 8.370 nan 0.000 0.514 117 G N -0.408 108.358 108.800 -0.057 0.000 2.398 117 G HA2 0.253 4.212 3.960 -0.001 0.000 0.251 117 G HA3 0.253 4.212 3.960 -0.001 0.000 0.251 117 G C -1.616 173.230 174.900 -0.090 0.000 1.277 117 G CA -0.476 44.594 45.100 -0.050 0.000 0.927 117 G HN 0.398 nan 8.290 nan 0.000 0.477 118 H N -1.546 117.393 119.070 -0.219 0.000 3.008 118 H HA 0.859 5.414 4.556 -0.001 0.000 0.354 118 H C -0.835 174.269 175.328 -0.373 0.000 1.252 118 H CA -0.872 54.930 56.048 -0.410 0.000 1.117 118 H CB 2.083 31.528 29.762 -0.527 0.000 1.857 118 H HN 0.681 nan 8.280 nan 0.000 0.547 119 Q N 1.104 120.585 119.800 -0.532 0.000 2.347 119 Q HA 0.350 4.690 4.340 -0.001 0.000 0.271 119 Q C -1.704 173.957 176.000 -0.565 0.000 1.064 119 Q CA -0.697 54.749 55.803 -0.594 0.000 0.800 119 Q CB 2.002 30.317 28.738 -0.704 0.000 1.304 119 Q HN 0.706 nan 8.270 nan 0.000 0.438 120 D N 1.994 122.245 120.400 -0.248 0.000 2.210 120 D HA 0.288 4.927 4.640 -0.001 0.000 0.249 120 D C -0.574 175.686 176.300 -0.067 0.000 1.078 120 D CA -0.238 53.699 54.000 -0.105 0.000 0.875 120 D CB 1.579 42.372 40.800 -0.011 0.000 1.175 120 D HN 0.351 nan 8.370 nan 0.000 0.440 121 V N 4.191 124.117 119.914 0.021 0.000 2.555 121 V HA 0.154 4.273 4.120 -0.001 0.000 0.286 121 V C -1.901 174.226 176.094 0.054 0.000 1.044 121 V CA -1.371 60.991 62.300 0.103 0.000 1.026 121 V CB 0.862 32.767 31.823 0.136 0.000 0.981 121 V HN 0.431 nan 8.190 nan 0.000 0.480 122 P HA 0.035 nan 4.420 nan 0.000 0.260 122 P C -0.105 177.215 177.300 0.034 0.000 1.172 122 P CA 0.249 63.372 63.100 0.037 0.000 0.760 122 P CB 0.269 31.994 31.700 0.041 0.000 0.773 123 A N 4.518 127.353 122.820 0.025 0.000 2.584 123 A HA -0.058 4.262 4.320 -0.001 0.000 0.239 123 A C 1.087 178.687 177.584 0.027 0.000 1.043 123 A CA 0.346 52.397 52.037 0.022 0.000 0.756 123 A CB -0.745 18.265 19.000 0.017 0.000 0.963 123 A HN 0.762 nan 8.150 nan 0.000 0.511 124 N N -0.363 118.353 118.700 0.027 0.000 2.828 124 N HA -0.157 4.583 4.740 -0.001 0.000 0.248 124 N C 0.150 175.688 175.510 0.048 0.000 1.044 124 N CA 1.550 54.621 53.050 0.035 0.000 0.851 124 N CB -1.524 36.984 38.487 0.034 0.000 1.136 124 N HN 0.772 nan 8.380 nan 0.000 0.572 125 S N 0.274 116.003 115.700 0.049 0.000 2.592 125 S HA 0.233 4.703 4.470 -0.001 0.000 0.305 125 S C 1.160 175.814 174.600 0.091 0.000 1.118 125 S CA -0.507 57.732 58.200 0.065 0.000 1.075 125 S CB 0.552 63.788 63.200 0.059 0.000 1.107 125 S HN 0.118 nan 8.310 nan 0.000 0.503 126 E N 2.520 122.798 120.200 0.131 0.000 2.204 126 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 126 E C 1.658 178.407 176.600 0.248 0.000 0.990 126 E CA 1.011 57.561 56.400 0.250 0.000 0.821 126 E CB 0.170 30.070 29.700 0.334 0.000 0.750 126 E HN 0.784 nan 8.360 nan 0.000 0.477 127 E N 1.280 121.562 120.200 0.136 0.000 2.047 127 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 127 E C 1.454 178.115 176.600 0.101 0.000 0.987 127 E CA 0.946 57.400 56.400 0.090 0.000 0.799 127 E CB -0.392 29.340 29.700 0.053 0.000 0.752 127 E HN 0.243 nan 8.360 nan 0.000 0.449 128 D N 0.878 121.336 120.400 0.097 0.000 2.178 128 D HA -0.083 4.556 4.640 -0.001 0.000 0.202 128 D C 2.112 178.482 176.300 0.117 0.000 0.974 128 D CA 0.446 54.505 54.000 0.098 0.000 0.841 128 D CB -0.116 40.737 40.800 0.090 0.000 0.953 128 D HN 0.083 nan 8.370 nan 0.000 0.478 129 L N 1.227 122.521 121.223 0.118 0.000 2.046 129 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 129 L C 2.175 179.170 176.870 0.208 0.000 1.077 129 L CA 1.647 56.529 54.840 0.070 0.000 0.747 129 L CB -0.758 41.221 42.059 -0.132 0.000 0.896 129 L HN -0.065 nan 8.230 nan 0.000 0.432 130 A N -0.289 122.758 122.820 0.378 0.000 1.908 130 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 130 A C 2.572 180.313 177.584 0.262 0.000 1.181 130 A CA 1.921 54.161 52.037 0.339 0.000 0.627 130 A CB -0.689 18.295 19.000 -0.026 0.000 0.818 130 A HN 0.529 nan 8.150 nan 0.000 0.445 131 R N -0.533 120.065 120.500 0.163 0.000 2.115 131 R HA -0.028 4.312 4.340 -0.001 0.000 0.230 131 R C 2.215 178.574 176.300 0.097 0.000 1.111 131 R CA 1.270 57.449 56.100 0.130 0.000 0.976 131 R CB -0.338 30.012 30.300 0.084 0.000 0.870 131 R HN 0.443 nan 8.270 nan 0.000 0.445 132 A N 0.239 123.091 122.820 0.052 0.000 1.898 132 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 132 A C 2.187 179.751 177.584 -0.033 0.000 1.181 132 A CA 1.298 53.248 52.037 -0.145 0.000 0.620 132 A CB -0.431 18.459 19.000 -0.184 0.000 0.819 132 A HN 0.205 nan 8.150 nan 0.000 0.442 133 V N 0.029 120.052 119.914 0.182 0.000 2.490 133 V HA -0.232 3.888 4.120 -0.001 0.000 0.250 133 V C 2.979 179.354 176.094 0.468 0.000 1.061 133 V CA 1.727 64.241 62.300 0.357 0.000 1.064 133 V CB -1.128 31.038 31.823 0.572 0.000 0.670 133 V HN 0.598 nan 8.190 nan 0.000 0.461 134 A N 0.207 123.267 122.820 0.399 0.000 2.070 134 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 134 A C 1.998 179.807 177.584 0.375 0.000 1.159 134 A CA 1.872 54.093 52.037 0.305 0.000 0.656 134 A CB -0.418 18.735 19.000 0.255 0.000 0.800 134 A HN 0.625 nan 8.150 nan 0.000 0.453 135 N N -0.818 118.065 118.700 0.305 0.000 2.415 135 N HA 0.063 4.802 4.740 -0.001 0.000 0.174 135 N C 0.408 175.959 175.510 0.068 0.000 1.048 135 N CA 0.934 54.125 53.050 0.235 0.000 0.895 135 N CB 0.277 38.772 38.487 0.014 0.000 1.036 135 N HN 0.893 nan 8.380 nan 0.000 0.449 136 Q N -1.067 118.693 119.800 -0.067 0.000 2.776 136 Q HA 0.411 4.750 4.340 -0.001 0.000 0.289 136 Q C -3.381 172.397 176.000 -0.369 0.000 0.912 136 Q CA -1.466 53.960 55.803 -0.628 0.000 0.789 136 Q CB 1.430 29.891 28.738 -0.462 0.000 1.498 136 Q HN -0.235 nan 8.270 nan 0.000 0.408 137 P HA 0.193 nan 4.420 nan 0.000 0.269 137 P C -1.033 176.263 177.300 -0.006 0.000 1.215 137 P CA -0.143 62.907 63.100 -0.083 0.000 0.780 137 P CB 0.749 32.406 31.700 -0.072 0.000 0.898 138 V N 2.121 122.082 119.914 0.077 0.000 2.656 138 V HA 0.281 4.401 4.120 -0.001 0.000 0.307 138 V C -0.011 176.149 176.094 0.110 0.000 1.051 138 V CA -0.519 61.851 62.300 0.116 0.000 0.893 138 V CB 2.139 34.021 31.823 0.098 0.000 0.999 138 V HN 0.404 nan 8.190 nan 0.000 0.426 139 S N 3.125 118.925 115.700 0.167 0.000 2.523 139 S HA 0.660 5.129 4.470 -0.001 0.000 0.275 139 S C -0.179 174.451 174.600 0.050 0.000 1.281 139 S CA -0.453 57.813 58.200 0.110 0.000 1.050 139 S CB 1.250 64.552 63.200 0.171 0.000 0.937 139 S HN 0.909 nan 8.310 nan 0.000 0.492 140 V N -0.113 119.790 119.914 -0.019 0.000 3.130 140 V HA 1.023 5.142 4.120 -0.001 0.000 0.310 140 V C -0.502 175.546 176.094 -0.075 0.000 1.158 140 V CA -1.324 60.946 62.300 -0.051 0.000 1.029 140 V CB 1.506 33.270 31.823 -0.097 0.000 1.057 140 V HN 0.888 nan 8.190 nan 0.000 0.436 141 A N 1.863 124.642 122.820 -0.067 0.000 2.337 141 A HA 1.022 5.341 4.320 -0.001 0.000 0.329 141 A C -0.275 177.267 177.584 -0.069 0.000 1.146 141 A CA -0.097 51.896 52.037 -0.073 0.000 0.800 141 A CB 1.542 20.512 19.000 -0.049 0.000 1.220 141 A HN 2.433 nan 8.150 nan 0.000 0.472 142 V N -0.821 119.042 119.914 -0.085 0.000 3.206 142 V HA 0.663 4.782 4.120 -0.001 0.000 0.305 142 V C -0.520 175.489 176.094 -0.142 0.000 1.257 142 V CA -0.841 61.400 62.300 -0.099 0.000 1.057 142 V CB 1.689 33.440 31.823 -0.119 0.000 1.075 142 V HN 0.944 nan 8.190 nan 0.000 0.443 143 E N 0.894 120.997 120.200 -0.162 0.000 2.089 143 E HA 0.660 5.010 4.350 -0.001 0.000 0.284 143 E C 0.324 176.661 176.600 -0.439 0.000 1.023 143 E CA 0.095 56.392 56.400 -0.171 0.000 0.819 143 E CB 1.513 31.179 29.700 -0.056 0.000 1.076 143 E HN 1.049 nan 8.360 nan 0.000 0.396 144 A N 3.168 125.682 122.820 -0.511 0.000 2.431 144 A HA 0.031 4.351 4.320 -0.001 0.000 0.239 144 A C 1.545 179.005 177.584 -0.208 0.000 1.230 144 A CA 0.226 51.715 52.037 -0.912 0.000 0.928 144 A CB 0.203 18.602 19.000 -1.002 0.000 1.006 144 A HN 0.580 nan 8.150 nan 0.000 0.520 145 S N -0.304 115.346 115.700 -0.083 0.000 2.522 145 S HA 0.209 4.679 4.470 -0.001 0.000 0.227 145 S C 1.179 175.845 174.600 0.111 0.000 0.986 145 S CA 0.352 58.570 58.200 0.029 0.000 0.929 145 S CB -0.479 62.728 63.200 0.013 0.000 0.769 145 S HN 0.630 nan 8.310 nan 0.000 0.529 146 G N 1.218 110.106 108.800 0.147 0.000 2.527 146 G HA2 0.342 4.301 3.960 -0.001 0.000 0.248 146 G HA3 0.342 4.301 3.960 -0.001 0.000 0.248 146 G C 0.525 175.626 174.900 0.336 0.000 1.231 146 G CA -0.615 44.622 45.100 0.228 0.000 0.838 146 G HN 0.128 nan 8.290 nan 0.000 0.570 147 K N 1.617 122.215 120.400 0.331 0.000 2.044 147 K HA -0.127 4.192 4.320 -0.001 0.000 0.210 147 K C 2.877 179.803 176.600 0.544 0.000 1.049 147 K CA 1.982 58.534 56.287 0.442 0.000 0.927 147 K CB -0.516 32.149 32.500 0.275 0.000 0.713 147 K HN 0.533 nan 8.250 nan 0.000 0.443 148 A N -0.069 123.033 122.820 0.471 0.000 1.892 148 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 148 A C 2.220 180.170 177.584 0.610 0.000 1.188 148 A CA 1.818 54.198 52.037 0.573 0.000 0.631 148 A CB -0.922 18.446 19.000 0.614 0.000 0.822 148 A HN 0.381 nan 8.150 nan 0.000 0.447 149 F N -0.477 119.657 119.950 0.308 0.000 2.084 149 F HA -0.122 4.405 4.527 -0.001 0.000 0.296 149 F C 2.349 178.324 175.800 0.292 0.000 1.111 149 F CA 2.122 60.075 58.000 -0.079 0.000 1.224 149 F CB -0.329 38.618 39.000 -0.089 0.000 0.991 149 F HN 0.225 nan 8.300 nan 0.000 0.471 150 M N -1.070 118.917 119.600 0.646 0.000 2.144 150 M HA -0.242 4.238 4.480 -0.001 0.000 0.260 150 M C 0.896 177.331 176.300 0.224 0.000 1.067 150 M CA 1.922 57.502 55.300 0.468 0.000 1.095 150 M CB -0.335 32.352 32.600 0.145 0.000 1.365 150 M HN 0.155 nan 8.290 nan 0.000 0.406 151 F N -1.831 118.335 119.950 0.359 0.000 2.647 151 F HA 0.185 4.711 4.527 -0.001 0.000 0.300 151 F C 0.080 175.926 175.800 0.077 0.000 1.106 151 F CA -0.890 57.238 58.000 0.213 0.000 1.313 151 F CB -0.753 38.333 39.000 0.143 0.000 1.007 151 F HN 0.020 nan 8.300 nan 0.000 0.536 152 Y N 1.424 121.732 120.300 0.013 0.000 2.597 152 Y HA 0.138 4.687 4.550 -0.001 0.000 0.336 152 Y C 1.374 177.015 175.900 -0.430 0.000 1.216 152 Y CA 0.236 58.213 58.100 -0.205 0.000 1.463 152 Y CB 0.957 39.126 38.460 -0.485 0.000 1.303 152 Y HN 0.142 nan 8.280 nan 0.000 0.576 153 S N 2.149 117.180 115.700 -1.116 0.000 2.818 153 S HA 0.238 4.708 4.470 -0.001 0.000 0.251 153 S C -0.406 173.570 174.600 -1.041 0.000 1.083 153 S CA 0.167 57.815 58.200 -0.920 0.000 0.871 153 S CB 0.091 63.032 63.200 -0.431 0.000 0.831 153 S HN 0.816 nan 8.310 nan 0.000 0.470 154 E N -0.321 119.218 120.200 -1.102 0.000 2.416 154 E HA 0.545 4.895 4.350 -0.001 0.000 0.280 154 E C -0.037 176.407 176.600 -0.260 0.000 1.055 154 E CA -0.828 55.222 56.400 -0.583 0.000 0.825 154 E CB 0.794 30.316 29.700 -0.297 0.000 1.312 154 E HN 0.897 nan 8.360 nan 0.000 0.452 155 G N -0.395 108.384 108.800 -0.036 0.000 2.698 155 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.225 155 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.225 155 G C -0.816 174.192 174.900 0.181 0.000 1.345 155 G CA -0.466 44.666 45.100 0.053 0.000 0.871 155 G HN 0.779 nan 8.290 nan 0.000 0.540 156 V N 1.079 121.062 119.914 0.114 0.000 2.389 156 V HA 0.422 4.542 4.120 -0.001 0.000 0.264 156 V C 0.640 176.861 176.094 0.212 0.000 1.049 156 V CA -0.094 62.283 62.300 0.129 0.000 0.932 156 V CB 0.746 32.632 31.823 0.104 0.000 1.011 156 V HN 0.817 nan 8.190 nan 0.000 0.475 157 F N 5.554 125.552 119.950 0.079 0.000 2.533 157 F HA 0.175 4.702 4.527 -0.001 0.000 0.378 157 F C 1.568 177.428 175.800 0.099 0.000 1.070 157 F CA 0.410 58.454 58.000 0.073 0.000 1.172 157 F CB 1.047 39.958 39.000 -0.148 0.000 1.085 157 F HN 0.641 nan 8.300 nan 0.000 0.552 158 T N 1.996 116.281 114.554 -0.448 0.000 3.040 158 T HA 0.595 4.945 4.350 -0.001 0.000 0.250 158 T C 0.706 175.111 174.700 -0.492 0.000 1.058 158 T CA 0.195 62.103 62.100 -0.321 0.000 0.988 158 T CB -0.346 68.430 68.868 -0.153 0.000 0.993 158 T HN 1.146 nan 8.240 nan 0.000 0.519 159 G N 0.505 108.613 108.800 -1.154 0.000 2.346 159 G HA2 0.207 4.166 3.960 -0.001 0.000 0.294 159 G HA3 0.207 4.166 3.960 -0.001 0.000 0.294 159 G C -1.852 172.755 174.900 -0.489 0.000 1.294 159 G CA -1.003 43.691 45.100 -0.676 0.000 0.962 159 G HN 0.332 nan 8.290 nan 0.000 0.508 160 E N -0.741 119.461 120.200 0.003 0.000 2.283 160 E HA 0.614 4.963 4.350 -0.001 0.000 0.278 160 E C 0.220 176.984 176.600 0.272 0.000 1.027 160 E CA 0.341 56.805 56.400 0.105 0.000 0.843 160 E CB 0.843 30.611 29.700 0.113 0.000 1.062 160 E HN 1.307 nan 8.360 nan 0.000 0.401 161 C N 1.729 121.167 119.300 0.230 0.000 3.241 161 C HA 0.889 5.349 4.460 -0.001 0.000 0.348 161 C C 0.588 175.674 174.990 0.160 0.000 1.180 161 C CA -0.497 58.672 59.018 0.252 0.000 1.273 161 C CB 0.689 28.662 27.740 0.388 0.000 1.620 161 C HN 0.772 nan 8.230 nan 0.000 0.510 162 G N 0.768 109.640 108.800 0.120 0.000 2.773 162 G HA2 0.672 4.632 3.960 -0.001 0.000 0.186 162 G HA3 0.672 4.632 3.960 -0.001 0.000 0.186 162 G C 0.441 175.382 174.900 0.068 0.000 1.411 162 G CA 0.358 45.508 45.100 0.084 0.000 1.054 162 G HN 1.699 nan 8.290 nan 0.000 0.579 163 T N -2.078 112.504 114.554 0.047 0.000 3.380 163 T HA 0.344 4.694 4.350 -0.001 0.000 0.289 163 T C -0.089 174.621 174.700 0.017 0.000 1.012 163 T CA -0.207 61.913 62.100 0.032 0.000 0.944 163 T CB 0.203 69.090 68.868 0.033 0.000 1.172 163 T HN 0.370 nan 8.240 nan 0.000 0.502 164 E N 2.486 122.695 120.200 0.015 0.000 1.892 164 E HA 0.240 4.590 4.350 -0.001 0.000 0.271 164 E C -0.174 176.422 176.600 -0.007 0.000 1.146 164 E CA -0.338 56.066 56.400 0.007 0.000 1.096 164 E CB 0.152 29.860 29.700 0.013 0.000 1.155 164 E HN 0.596 nan 8.360 nan 0.000 0.458 165 L N 3.357 124.574 121.223 -0.010 0.000 2.628 165 L HA -0.089 4.251 4.340 -0.001 0.000 0.274 165 L C 0.652 177.516 176.870 -0.011 0.000 1.209 165 L CA 0.496 55.324 54.840 -0.020 0.000 0.930 165 L CB -0.133 41.915 42.059 -0.019 0.000 1.183 165 L HN 0.530 nan 8.230 nan 0.000 0.492 166 D N -0.830 119.567 120.400 -0.005 0.000 2.480 166 D HA 0.083 4.722 4.640 -0.001 0.000 0.276 166 D C -0.069 176.289 176.300 0.098 0.000 1.294 166 D CA -0.289 53.728 54.000 0.028 0.000 0.829 166 D CB 0.102 40.913 40.800 0.018 0.000 1.242 166 D HN 0.482 nan 8.370 nan 0.000 0.513 167 H N -0.099 118.921 119.070 -0.084 0.000 2.856 167 H HA 0.667 5.222 4.556 -0.001 0.000 0.355 167 H C -0.675 174.591 175.328 -0.104 0.000 1.079 167 H CA -0.553 55.437 56.048 -0.096 0.000 1.240 167 H CB 2.063 31.708 29.762 -0.195 0.000 1.701 167 H HN 0.083 nan 8.280 nan 0.000 0.527 168 G N 3.469 112.004 108.800 -0.442 0.000 2.335 168 G HA2 0.557 4.516 3.960 -0.001 0.000 0.316 168 G HA3 0.557 4.516 3.960 -0.001 0.000 0.316 168 G C -0.648 173.942 174.900 -0.517 0.000 1.129 168 G CA 0.036 44.932 45.100 -0.340 0.000 0.899 168 G HN 0.686 nan 8.290 nan 0.000 0.448 169 V N -0.537 119.177 119.914 -0.333 0.000 3.087 169 V HA 1.011 5.130 4.120 -0.001 0.000 0.311 169 V C -0.115 175.908 176.094 -0.120 0.000 1.333 169 V CA -1.010 61.129 62.300 -0.268 0.000 1.054 169 V CB 1.282 32.960 31.823 -0.242 0.000 1.123 169 V HN 1.502 nan 8.190 nan 0.000 0.473 170 A N -0.311 122.472 122.820 -0.062 0.000 2.486 170 A HA 0.833 5.152 4.320 -0.001 0.000 0.300 170 A C -1.105 176.525 177.584 0.075 0.000 1.048 170 A CA -0.599 51.445 52.037 0.011 0.000 0.696 170 A CB 1.906 20.924 19.000 0.030 0.000 1.278 170 A HN 1.330 nan 8.150 nan 0.000 0.405 171 V N 2.974 122.945 119.914 0.095 0.000 2.383 171 V HA 0.323 4.442 4.120 -0.001 0.000 0.275 171 V C 0.990 177.241 176.094 0.260 0.000 1.036 171 V CA 0.216 62.626 62.300 0.183 0.000 0.889 171 V CB 1.243 33.128 31.823 0.104 0.000 0.985 171 V HN 1.144 nan 8.190 nan 0.000 0.459 172 V N 1.923 122.040 119.914 0.337 0.000 3.376 172 V HA 0.832 4.952 4.120 -0.001 0.000 0.313 172 V C 0.625 176.974 176.094 0.424 0.000 1.393 172 V CA 0.616 63.156 62.300 0.400 0.000 1.125 172 V CB -0.267 31.787 31.823 0.384 0.000 1.037 172 V HN 1.026 nan 8.190 nan 0.000 0.440 173 G N -0.032 108.990 108.800 0.369 0.000 2.315 173 G HA2 0.508 4.467 3.960 -0.001 0.000 0.294 173 G HA3 0.508 4.467 3.960 -0.001 0.000 0.294 173 G C -1.625 173.455 174.900 0.300 0.000 1.300 173 G CA -0.079 45.129 45.100 0.181 0.000 0.843 173 G HN 1.159 nan 8.290 nan 0.000 0.527 174 Y N -2.208 118.135 120.300 0.072 0.000 2.677 174 Y HA 0.888 5.437 4.550 -0.001 0.000 0.334 174 Y C 0.153 175.804 175.900 -0.416 0.000 1.196 174 Y CA -0.701 57.301 58.100 -0.163 0.000 1.059 174 Y CB 1.141 39.443 38.460 -0.264 0.000 1.315 174 Y HN 1.895 nan 8.280 nan 0.000 0.455 175 G N -0.035 108.360 108.800 -0.674 0.000 2.494 175 G HA2 0.554 4.514 3.960 -0.001 0.000 0.308 175 G HA3 0.554 4.514 3.960 -0.001 0.000 0.308 175 G C -2.397 172.004 174.900 -0.832 0.000 1.263 175 G CA -0.547 44.169 45.100 -0.640 0.000 0.840 175 G HN 0.921 nan 8.290 nan 0.000 0.479 176 V N 0.741 120.452 119.914 -0.337 0.000 2.577 176 V HA 0.718 4.837 4.120 -0.001 0.000 0.303 176 V C 0.740 176.952 176.094 0.197 0.000 1.042 176 V CA -0.285 61.962 62.300 -0.087 0.000 0.872 176 V CB 0.930 32.715 31.823 -0.064 0.000 0.998 176 V HN 1.423 nan 8.190 nan 0.000 0.423 177 A N 2.570 125.580 122.820 0.317 0.000 2.366 177 A HA 0.299 4.619 4.320 -0.001 0.000 0.250 177 A C 1.226 178.875 177.584 0.108 0.000 1.099 177 A CA 0.170 52.346 52.037 0.232 0.000 0.794 177 A CB 0.145 19.243 19.000 0.164 0.000 1.056 177 A HN 0.988 nan 8.150 nan 0.000 0.499 178 E N -0.349 119.891 120.200 0.067 0.000 2.204 178 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 178 E C 0.519 177.137 176.600 0.029 0.000 0.990 178 E CA 1.353 57.776 56.400 0.038 0.000 0.821 178 E CB -0.034 29.679 29.700 0.022 0.000 0.750 178 E HN 0.786 nan 8.360 nan 0.000 0.477 179 D N -1.282 119.137 120.400 0.033 0.000 2.324 179 D HA 0.021 4.660 4.640 -0.001 0.000 0.235 179 D C 1.135 177.449 176.300 0.023 0.000 1.095 179 D CA 0.763 54.777 54.000 0.023 0.000 0.871 179 D CB 0.093 40.906 40.800 0.021 0.000 0.906 179 D HN 0.255 nan 8.370 nan 0.000 0.522 180 G N 0.250 109.067 108.800 0.028 0.000 2.179 180 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.260 180 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.260 180 G C 0.183 175.092 174.900 0.016 0.000 0.977 180 G CA 0.164 45.273 45.100 0.016 0.000 0.641 180 G HN 0.566 nan 8.290 nan 0.000 0.533 181 K N 1.066 121.493 120.400 0.045 0.000 2.276 181 K HA 0.675 4.995 4.320 -0.001 0.000 0.285 181 K C 0.916 177.558 176.600 0.070 0.000 1.062 181 K CA 0.122 56.439 56.287 0.051 0.000 0.918 181 K CB 0.594 33.137 32.500 0.070 0.000 1.055 181 K HN 0.513 nan 8.250 nan 0.000 0.477 182 A N 3.708 126.510 122.820 -0.031 0.000 2.386 182 A HA 0.346 4.665 4.320 -0.001 0.000 0.248 182 A C -0.968 176.558 177.584 -0.096 0.000 1.082 182 A CA -0.025 51.911 52.037 -0.168 0.000 0.789 182 A CB -0.018 18.820 19.000 -0.269 0.000 1.025 182 A HN 0.768 nan 8.150 nan 0.000 0.490 183 Y N -2.904 117.289 120.300 -0.178 0.000 2.638 183 Y HA 0.661 5.211 4.550 -0.001 0.000 0.335 183 Y C -1.596 174.228 175.900 -0.127 0.000 1.155 183 Y CA -2.197 55.834 58.100 -0.114 0.000 1.046 183 Y CB 0.560 39.039 38.460 0.031 0.000 1.303 183 Y HN 0.639 nan 8.280 nan 0.000 0.460 184 W N 0.931 122.456 121.300 0.374 0.000 2.520 184 W HA 0.636 5.296 4.660 -0.001 0.000 0.323 184 W C -0.739 176.023 176.519 0.405 0.000 1.062 184 W CA -0.882 56.656 57.345 0.322 0.000 1.215 184 W CB 2.433 32.032 29.460 0.231 0.000 1.340 184 W HN 0.503 nan 8.180 nan 0.000 0.516 185 T N 3.302 118.233 114.554 0.628 0.000 2.747 185 T HA 0.322 4.671 4.350 -0.001 0.000 0.301 185 T C -0.263 174.700 174.700 0.439 0.000 0.952 185 T CA -0.410 61.974 62.100 0.473 0.000 0.983 185 T CB 0.067 69.153 68.868 0.363 0.000 0.930 185 T HN 0.090 nan 8.240 nan 0.000 0.494 186 V N 4.641 124.789 119.914 0.390 0.000 2.398 186 V HA 0.381 4.501 4.120 -0.001 0.000 0.286 186 V C 0.403 176.637 176.094 0.234 0.000 1.026 186 V CA -0.975 61.494 62.300 0.282 0.000 0.868 186 V CB 1.542 33.479 31.823 0.191 0.000 0.982 186 V HN 0.687 nan 8.190 nan 0.000 0.443 187 K N 4.325 124.776 120.400 0.085 0.000 2.262 187 K HA 0.279 4.598 4.320 -0.001 0.000 0.282 187 K C -0.161 176.281 176.600 -0.264 0.000 1.066 187 K CA -0.354 55.743 56.287 -0.317 0.000 0.901 187 K CB 0.470 32.859 32.500 -0.185 0.000 1.089 187 K HN 0.710 nan 8.250 nan 0.000 0.476 188 N N 0.948 119.455 118.700 -0.322 0.000 2.478 188 N HA 0.178 4.918 4.740 -0.001 0.000 0.275 188 N C -0.651 174.632 175.510 -0.378 0.000 1.221 188 N CA -0.472 52.344 53.050 -0.389 0.000 0.979 188 N CB 1.434 39.570 38.487 -0.585 0.000 1.202 188 N HN 0.534 nan 8.380 nan 0.000 0.564 189 S N -0.113 115.313 115.700 -0.457 0.000 2.592 189 S HA 0.275 4.744 4.470 -0.001 0.000 0.243 189 S C -0.494 173.991 174.600 -0.192 0.000 1.160 189 S CA -0.687 57.284 58.200 -0.382 0.000 1.145 189 S CB -0.524 62.335 63.200 -0.568 0.000 0.909 189 S HN 0.524 nan 8.310 nan 0.000 0.487 190 W N 2.179 123.280 121.300 -0.333 0.000 2.862 190 W HA 0.612 5.272 4.660 -0.001 0.000 0.426 190 W C 1.049 177.481 176.519 -0.146 0.000 0.950 190 W CA -0.536 56.616 57.345 -0.322 0.000 2.150 190 W CB -0.369 28.748 29.460 -0.572 0.000 1.161 190 W HN 0.762 nan 8.180 nan 0.000 0.696 191 G N 1.820 110.664 108.800 0.073 0.000 2.712 191 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.686 191 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.686 191 G C -1.250 173.734 174.900 0.140 0.000 1.321 191 G CA -0.527 44.622 45.100 0.083 0.000 0.813 191 G HN -0.102 nan 8.290 nan 0.000 0.599 192 P HA 0.051 nan 4.420 nan 0.000 0.233 192 P C 1.372 178.759 177.300 0.145 0.000 1.167 192 P CA 1.385 64.564 63.100 0.132 0.000 0.770 192 P CB 0.213 31.974 31.700 0.102 0.000 0.837 193 S N -1.572 114.217 115.700 0.147 0.000 2.527 193 S HA -0.001 4.469 4.470 -0.001 0.000 0.222 193 S C 0.320 175.015 174.600 0.158 0.000 0.985 193 S CA -0.234 58.039 58.200 0.122 0.000 0.921 193 S CB -0.470 62.787 63.200 0.096 0.000 0.772 193 S HN 0.301 nan 8.310 nan 0.000 0.529 194 W N 2.317 123.652 121.300 0.058 0.000 2.315 194 W HA 0.493 5.153 4.660 -0.001 0.000 0.316 194 W C 0.893 177.460 176.519 0.081 0.000 1.211 194 W CA 0.749 58.143 57.345 0.081 0.000 1.201 194 W CB 0.061 29.620 29.460 0.165 0.000 1.184 194 W HN 0.361 nan 8.180 nan 0.000 0.544 195 G N 3.890 112.157 108.800 -0.889 0.000 2.582 195 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.288 195 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.288 195 G C -0.390 174.346 174.900 -0.274 0.000 1.247 195 G CA 0.254 44.888 45.100 -0.778 0.000 0.972 195 G HN 0.693 nan 8.290 nan 0.000 0.557 196 E N 1.280 121.452 120.200 -0.046 0.000 1.924 196 E HA 0.427 4.776 4.350 -0.001 0.000 0.261 196 E C 0.109 176.804 176.600 0.157 0.000 1.088 196 E CA 0.028 56.445 56.400 0.028 0.000 0.909 196 E CB 0.392 30.127 29.700 0.058 0.000 1.112 196 E HN 0.452 nan 8.360 nan 0.000 0.425 197 Q N 1.106 120.978 119.800 0.120 0.000 2.475 197 Q HA -0.263 4.077 4.340 -0.001 0.000 0.280 197 Q C 0.807 176.975 176.000 0.280 0.000 1.234 197 Q CA 1.145 57.057 55.803 0.183 0.000 0.873 197 Q CB -1.960 26.884 28.738 0.177 0.000 1.256 197 Q HN 1.013 nan 8.270 nan 0.000 0.475 198 G N -3.523 105.431 108.800 0.256 0.000 2.194 198 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.236 198 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.236 198 G C -0.236 174.752 174.900 0.147 0.000 0.987 198 G CA 0.015 45.253 45.100 0.229 0.000 0.635 198 G HN 0.338 nan 8.290 nan 0.000 0.520 199 Y N -0.338 120.094 120.300 0.219 0.000 2.496 199 Y HA 0.796 5.345 4.550 -0.001 0.000 0.331 199 Y C 0.460 176.452 175.900 0.153 0.000 1.140 199 Y CA -0.923 57.291 58.100 0.190 0.000 1.166 199 Y CB 1.734 40.265 38.460 0.120 0.000 1.249 199 Y HN 0.248 nan 8.280 nan 0.000 0.479 200 I N 1.958 122.666 120.570 0.229 0.000 2.569 200 I HA 0.468 4.637 4.170 -0.001 0.000 0.290 200 I C -1.218 174.861 176.117 -0.063 0.000 1.088 200 I CA -0.882 60.310 61.300 -0.180 0.000 1.047 200 I CB 1.222 38.850 38.000 -0.621 0.000 1.237 200 I HN 0.604 nan 8.210 nan 0.000 0.421 201 R N 6.401 126.845 120.500 -0.093 0.000 2.204 201 R HA 0.466 4.805 4.340 -0.001 0.000 0.341 201 R C -1.068 175.304 176.300 0.120 0.000 1.035 201 R CA -0.558 55.566 56.100 0.040 0.000 0.887 201 R CB 1.416 31.572 30.300 -0.241 0.000 1.114 201 R HN 0.394 nan 8.270 nan 0.000 0.473 202 V N 3.290 123.377 119.914 0.287 0.000 2.432 202 V HA 0.047 4.166 4.120 -0.001 0.000 0.275 202 V C 0.660 177.000 176.094 0.411 0.000 1.043 202 V CA -0.582 61.947 62.300 0.382 0.000 0.925 202 V CB 1.271 33.356 31.823 0.436 0.000 0.985 202 V HN 0.704 nan 8.190 nan 0.000 0.466 203 E N 4.384 124.771 120.200 0.312 0.000 2.652 203 E HA -0.035 4.314 4.350 -0.001 0.000 0.255 203 E C -0.059 176.650 176.600 0.180 0.000 0.952 203 E CA 0.166 56.688 56.400 0.203 0.000 0.947 203 E CB 0.445 30.220 29.700 0.125 0.000 0.912 203 E HN 0.625 nan 8.360 nan 0.000 0.489 204 K N 3.653 124.017 120.400 -0.060 0.000 2.123 204 K HA 0.079 4.399 4.320 -0.001 0.000 0.259 204 K C -0.670 175.845 176.600 -0.141 0.000 0.960 204 K CA -0.356 55.736 56.287 -0.324 0.000 0.872 204 K CB 0.870 32.713 32.500 -1.095 0.000 1.079 204 K HN 0.548 nan 8.250 nan 0.000 0.440 205 D N 1.416 121.803 120.400 -0.022 0.000 2.751 205 D HA -0.174 4.466 4.640 -0.001 0.000 0.233 205 D C -0.075 176.237 176.300 0.020 0.000 1.149 205 D CA 1.337 55.336 54.000 -0.002 0.000 0.682 205 D CB -1.409 39.336 40.800 -0.091 0.000 1.068 205 D HN 0.647 nan 8.370 nan 0.000 0.429 206 S N -1.355 114.384 115.700 0.065 0.000 2.625 206 S HA 0.454 4.924 4.470 -0.001 0.000 0.258 206 S C 1.861 176.492 174.600 0.051 0.000 1.256 206 S CA 0.066 58.299 58.200 0.055 0.000 0.983 206 S CB 1.181 64.429 63.200 0.079 0.000 1.032 206 S HN 0.176 nan 8.310 nan 0.000 0.572 207 G N -0.279 108.547 108.800 0.043 0.000 2.511 207 G HA2 0.319 4.278 3.960 -0.001 0.000 0.217 207 G HA3 0.319 4.278 3.960 -0.001 0.000 0.217 207 G C 0.570 175.498 174.900 0.048 0.000 1.133 207 G CA 0.227 45.350 45.100 0.038 0.000 0.792 207 G HN 1.193 nan 8.290 nan 0.000 0.539 208 A N 0.751 123.607 122.820 0.061 0.000 2.515 208 A HA 0.454 4.773 4.320 -0.001 0.000 0.263 208 A C 1.729 179.355 177.584 0.070 0.000 1.096 208 A CA 0.547 52.624 52.037 0.067 0.000 0.769 208 A CB 0.195 19.245 19.000 0.083 0.000 1.040 208 A HN 0.185 nan 8.150 nan 0.000 0.505 209 S N 2.707 118.440 115.700 0.056 0.000 2.380 209 S HA -0.174 4.296 4.470 -0.001 0.000 0.229 209 S C 1.738 176.373 174.600 0.059 0.000 1.043 209 S CA 2.067 60.298 58.200 0.052 0.000 1.038 209 S CB -0.114 63.111 63.200 0.041 0.000 0.872 209 S HN 1.085 nan 8.310 nan 0.000 0.456 210 G N -0.031 108.805 108.800 0.060 0.000 3.434 210 G HA2 0.496 4.456 3.960 -0.001 0.000 0.258 210 G HA3 0.496 4.456 3.960 -0.001 0.000 0.258 210 G C 0.425 175.369 174.900 0.073 0.000 1.128 210 G CA 0.149 45.283 45.100 0.057 0.000 0.792 210 G HN 0.827 nan 8.290 nan 0.000 0.539 211 G N -0.421 108.442 108.800 0.105 0.000 2.692 211 G HA2 0.076 4.036 3.960 -0.001 0.000 0.686 211 G HA3 0.076 4.036 3.960 -0.001 0.000 0.686 211 G C -0.411 174.581 174.900 0.153 0.000 1.243 211 G CA -0.534 44.659 45.100 0.154 0.000 0.782 211 G HN 0.866 nan 8.290 nan 0.000 0.625 212 L N 1.562 122.909 121.223 0.206 0.000 2.540 212 L HA 0.410 4.750 4.340 -0.001 0.000 0.276 212 L C 1.781 178.780 176.870 0.216 0.000 1.212 212 L CA 1.347 56.315 54.840 0.213 0.000 0.893 212 L CB -0.043 42.174 42.059 0.264 0.000 1.138 212 L HN 1.771 nan 8.230 nan 0.000 0.491 213 C N 2.925 122.344 119.300 0.199 0.000 4.320 213 C HA -0.142 4.317 4.460 -0.001 0.000 0.281 213 C C 1.454 176.491 174.990 0.077 0.000 1.432 213 C CA 0.577 59.689 59.018 0.157 0.000 1.884 213 C CB -2.795 25.065 27.740 0.200 0.000 1.378 213 C HN 1.849 nan 8.230 nan 0.000 0.771 214 G N -0.406 108.440 108.800 0.077 0.000 2.160 214 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.251 214 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.251 214 G C 0.546 175.454 174.900 0.013 0.000 1.008 214 G CA 0.489 45.613 45.100 0.041 0.000 0.724 214 G HN 0.983 nan 8.290 nan 0.000 0.514 215 I N -0.303 120.277 120.570 0.017 0.000 2.423 215 I HA 0.004 4.173 4.170 -0.001 0.000 0.254 215 I C 2.367 178.413 176.117 -0.118 0.000 1.151 215 I CA 2.076 63.340 61.300 -0.059 0.000 1.421 215 I CB 0.024 37.969 38.000 -0.091 0.000 1.079 215 I HN 0.434 nan 8.210 nan 0.000 0.431 216 A N -0.614 122.167 122.820 -0.064 0.000 2.465 216 A HA 0.232 4.552 4.320 -0.001 0.000 0.255 216 A C 1.872 179.446 177.584 -0.016 0.000 1.274 216 A CA -0.301 51.700 52.037 -0.061 0.000 0.920 216 A CB -0.196 18.796 19.000 -0.013 0.000 1.033 216 A HN 0.372 nan 8.150 nan 0.000 0.516 217 M N -0.466 119.128 119.600 -0.010 0.000 2.236 217 M HA 0.028 4.507 4.480 -0.001 0.000 0.266 217 M C 0.031 176.330 176.300 -0.001 0.000 1.070 217 M CA 1.211 56.512 55.300 0.001 0.000 1.137 217 M CB 0.111 32.714 32.600 0.005 0.000 1.378 217 M HN 0.340 nan 8.290 nan 0.000 0.426 218 E N 0.337 120.531 120.200 -0.010 0.000 3.909 218 E HA 0.428 4.778 4.350 -0.001 0.000 0.236 218 E C -1.133 175.467 176.600 0.001 0.000 1.222 218 E CA -0.393 56.005 56.400 -0.003 0.000 1.205 218 E CB 1.022 30.716 29.700 -0.010 0.000 1.249 218 E HN 0.181 nan 8.360 nan 0.000 0.411 219 A N 1.509 124.335 122.820 0.009 0.000 2.306 219 A HA 0.770 5.089 4.320 -0.001 0.000 0.314 219 A C 0.108 177.735 177.584 0.071 0.000 1.164 219 A CA -0.405 51.651 52.037 0.031 0.000 0.822 219 A CB 0.916 19.920 19.000 0.006 0.000 1.130 219 A HN 0.344 nan 8.150 nan 0.000 0.496 220 S N 0.111 115.883 115.700 0.120 0.000 2.596 220 S HA 0.833 5.302 4.470 -0.001 0.000 0.270 220 S C -1.032 173.652 174.600 0.141 0.000 1.155 220 S CA -0.634 57.607 58.200 0.069 0.000 0.827 220 S CB 1.103 64.379 63.200 0.126 0.000 1.130 220 S HN 1.640 nan 8.310 nan 0.000 0.467 221 Y N -1.987 118.262 120.300 -0.084 0.000 2.571 221 Y HA 0.870 5.419 4.550 -0.001 0.000 0.341 221 Y C -3.361 172.196 175.900 -0.571 0.000 1.076 221 Y CA -2.617 55.325 58.100 -0.264 0.000 1.029 221 Y CB 0.927 39.315 38.460 -0.121 0.000 1.308 221 Y HN 0.562 nan 8.280 nan 0.000 0.461 222 P HA 0.291 nan 4.420 nan 0.000 0.281 222 P C -0.978 176.242 177.300 -0.133 0.000 1.249 222 P CA -0.316 62.481 63.100 -0.504 0.000 0.810 222 P CB 2.478 33.937 31.700 -0.403 0.000 1.008 223 V N 2.956 122.793 119.914 -0.128 0.000 2.459 223 V HA 0.490 4.609 4.120 -0.001 0.000 0.295 223 V C 0.273 176.317 176.094 -0.084 0.000 1.029 223 V CA -0.307 61.958 62.300 -0.059 0.000 0.874 223 V CB 1.302 33.086 31.823 -0.065 0.000 0.985 223 V HN 0.587 nan 8.190 nan 0.000 0.438 224 K N 2.243 122.594 120.400 -0.083 0.000 2.553 224 K HA 0.560 4.880 4.320 -0.001 0.000 0.250 224 K C 0.233 176.760 176.600 -0.122 0.000 0.953 224 K CA 0.116 56.320 56.287 -0.139 0.000 0.800 224 K CB 2.160 34.573 32.500 -0.145 0.000 1.243 224 K HN 0.823 nan 8.250 nan 0.000 0.435 225 T N -0.498 113.956 114.554 -0.166 0.000 3.105 225 T HA 0.212 4.562 4.350 -0.001 0.000 0.257 225 T C -0.005 174.721 174.700 0.044 0.000 0.949 225 T CA 0.051 62.121 62.100 -0.050 0.000 0.959 225 T CB -0.282 68.574 68.868 -0.020 0.000 1.205 225 T HN 0.574 nan 8.240 nan 0.000 0.496 226 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 226 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 226 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 226 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 226 Y HN 0.000 nan 8.280 nan 0.000 0.758