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 3g8r_1_A DATA FIRST_RESID 5 DATA SEQUENCE KPLFIFEXAN NHXGNVEHGV ALIRAIRESC QGFDFDFGFK LQYRNLDTFI DATA SEQUENCE HSSFKGRDDV KYVKRFEETR LQPEQXQKLV AEXKANGFKA ICTPFDEESV DATA SEQUENCE DLIEAHGIEI IKIASCSFTD WPLLERIARS DKPVVASTAG ARREDIDKVV DATA SEQUENCE SFXLHRGKDL TIXHCVAEYP TPDDHLHLAR IKTLRQQYAG VRIGYSTHED DATA SEQUENCE PDLXEPIXLA VAQGATVFEK HVGLPTDQYG INNYSANPEQ VRRWLAAAAR DATA SEQUENCE ALAXLGDGED DAVSETEQAS LRSLRRGVFA TRPVAAGEAL TADNVSFAFP DATA SEQUENCE PVEGQLTANE WSKYVRYTAK TPIAADAPVX AADLEPV 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.614 176.600 0.023 0.000 0.988 5 K CA 0.000 56.319 56.287 0.053 0.000 0.838 5 K CB 0.000 32.522 32.500 0.037 0.000 1.064 6 P HA 0.049 nan 4.420 nan 0.000 0.268 6 P C -1.316 175.910 177.300 -0.122 0.000 1.205 6 P CA 0.010 63.064 63.100 -0.076 0.000 0.771 6 P CB 0.529 32.143 31.700 -0.144 0.000 0.858 7 L N 4.233 125.304 121.223 -0.253 0.000 2.333 7 L HA 0.553 4.890 4.340 -0.004 0.000 0.280 7 L C -1.486 175.174 176.870 -0.349 0.000 1.004 7 L CA -0.498 54.224 54.840 -0.198 0.000 0.820 7 L CB 0.290 42.265 42.059 -0.140 0.000 1.247 7 L HN 0.144 nan 8.230 nan 0.000 0.416 8 F N 5.519 125.371 119.950 -0.163 0.000 2.443 8 F HA 0.619 5.143 4.527 -0.003 0.000 0.335 8 F C 0.065 175.646 175.800 -0.365 0.000 1.104 8 F CA -0.478 57.432 58.000 -0.149 0.000 1.013 8 F CB 1.566 40.515 39.000 -0.085 0.000 1.136 8 F HN 0.266 nan 8.300 nan 0.000 0.470 9 I N 3.409 123.813 120.570 -0.277 0.000 2.465 9 I HA 0.339 4.507 4.170 -0.004 0.000 0.291 9 I C -1.263 174.476 176.117 -0.629 0.000 1.014 9 I CA -0.721 60.306 61.300 -0.456 0.000 1.093 9 I CB 1.596 39.464 38.000 -0.220 0.000 1.267 9 I HN 0.325 nan 8.210 nan 0.000 0.431 10 F N 4.004 123.752 119.950 -0.337 0.000 2.361 10 F HA 0.421 4.946 4.527 -0.003 0.000 0.364 10 F C 0.508 175.899 175.800 -0.682 0.000 1.117 10 F CA -0.824 56.783 58.000 -0.656 0.000 1.071 10 F CB 0.885 39.121 39.000 -1.273 0.000 1.188 10 F HN 0.431 nan 8.300 nan 0.000 0.464 14 N N 1.202 119.867 118.700 -0.058 0.000 2.214 14 N HA 0.083 4.820 4.740 -0.004 0.000 0.214 14 N C -0.008 175.160 175.510 -0.569 0.000 1.132 14 N CA -0.143 52.666 53.050 -0.401 0.000 0.856 14 N CB 0.234 38.665 38.487 -0.094 0.000 1.020 14 N HN 0.455 nan 8.380 nan 0.000 0.509 15 N N 1.275 119.814 118.700 -0.269 0.000 2.609 15 N HA -0.076 4.662 4.740 -0.004 0.000 0.190 15 N C 0.714 176.150 175.510 -0.122 0.000 1.157 15 N CA 0.312 53.268 53.050 -0.156 0.000 0.918 15 N CB -0.106 38.358 38.487 -0.039 0.000 0.978 15 N HN 0.602 nan 8.380 nan 0.000 0.448 19 N N 1.006 119.825 118.700 0.199 0.000 2.399 19 N HA 0.430 5.167 4.740 -0.004 0.000 0.280 19 N C 1.096 176.673 175.510 0.111 0.000 1.008 19 N CA -0.360 52.777 53.050 0.145 0.000 0.894 19 N CB 2.371 40.972 38.487 0.190 0.000 1.273 19 N HN -0.168 nan 8.380 nan 0.000 0.486 20 V N 3.556 123.497 119.914 0.046 0.000 2.323 20 V HA -0.104 4.014 4.120 -0.004 0.000 0.244 20 V C 2.157 178.263 176.094 0.020 0.000 1.041 20 V CA 1.471 63.770 62.300 -0.000 0.000 1.025 20 V CB -0.581 31.225 31.823 -0.028 0.000 0.656 20 V HN 0.727 nan 8.190 nan 0.000 0.451 21 E N -0.397 119.834 120.200 0.052 0.000 2.086 21 E HA -0.270 4.078 4.350 -0.004 0.000 0.205 21 E C 1.305 177.955 176.600 0.083 0.000 1.027 21 E CA 1.292 57.729 56.400 0.062 0.000 0.830 21 E CB -0.140 29.614 29.700 0.089 0.000 0.751 21 E HN 0.624 nan 8.360 nan 0.000 0.456 22 H N -1.161 117.932 119.070 0.038 0.000 2.934 22 H HA 0.169 4.723 4.556 -0.004 0.000 0.273 22 H C 0.521 175.844 175.328 -0.007 0.000 1.121 22 H CA 0.944 57.004 56.048 0.021 0.000 1.451 22 H CB 0.504 30.278 29.762 0.019 0.000 1.469 22 H HN 0.394 nan 8.280 nan 0.000 0.476 23 G N 3.780 112.384 108.800 -0.326 0.000 3.033 23 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.196 23 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.196 23 G C 1.066 175.856 174.900 -0.184 0.000 1.078 23 G CA 0.135 45.118 45.100 -0.194 0.000 0.805 23 G HN 0.492 nan 8.290 nan 0.000 0.472 24 V N 2.072 121.909 119.914 -0.127 0.000 2.323 24 V HA 0.167 4.285 4.120 -0.004 0.000 0.244 24 V C 3.207 179.231 176.094 -0.118 0.000 1.041 24 V CA 3.020 65.250 62.300 -0.116 0.000 1.025 24 V CB -0.646 31.139 31.823 -0.064 0.000 0.656 24 V HN 0.901 nan 8.190 nan 0.000 0.451 25 A N -0.617 122.142 122.820 -0.101 0.000 2.172 25 A HA -0.118 4.200 4.320 -0.004 0.000 0.216 25 A C 2.045 179.559 177.584 -0.117 0.000 1.154 25 A CA 1.779 53.770 52.037 -0.076 0.000 0.701 25 A CB -0.334 18.659 19.000 -0.012 0.000 0.789 25 A HN 0.501 nan 8.150 nan 0.000 0.465 26 L N -1.345 119.758 121.223 -0.199 0.000 2.221 26 L HA 0.249 4.586 4.340 -0.004 0.000 0.202 26 L C 2.006 178.795 176.870 -0.135 0.000 1.074 26 L CA 1.143 55.877 54.840 -0.177 0.000 0.795 26 L CB -0.335 41.575 42.059 -0.249 0.000 0.960 26 L HN 0.267 nan 8.230 nan 0.000 0.458 27 I N 0.041 120.444 120.570 -0.279 0.000 2.163 27 I HA -0.319 3.849 4.170 -0.004 0.000 0.243 27 I C 2.583 178.648 176.117 -0.087 0.000 1.085 27 I CA 1.596 62.632 61.300 -0.440 0.000 1.347 27 I CB -0.208 37.466 38.000 -0.543 0.000 1.044 27 I HN 0.237 nan 8.210 nan 0.000 0.408 28 R N 0.188 120.651 120.500 -0.062 0.000 2.115 28 R HA -0.089 4.248 4.340 -0.004 0.000 0.230 28 R C 2.314 178.617 176.300 0.005 0.000 1.111 28 R CA 1.279 57.377 56.100 -0.004 0.000 0.976 28 R CB -0.371 29.917 30.300 -0.020 0.000 0.870 28 R HN 0.389 nan 8.270 nan 0.000 0.445 29 A N 1.132 123.942 122.820 -0.016 0.000 1.898 29 A HA -0.066 4.251 4.320 -0.004 0.000 0.214 29 A C 1.969 179.540 177.584 -0.022 0.000 1.183 29 A CA 0.781 52.809 52.037 -0.014 0.000 0.622 29 A CB -0.160 18.828 19.000 -0.019 0.000 0.824 29 A HN 0.044 nan 8.150 nan 0.000 0.444 30 I N 0.191 120.743 120.570 -0.030 0.000 2.208 30 I HA -0.227 3.941 4.170 -0.004 0.000 0.245 30 I C 2.460 178.566 176.117 -0.018 0.000 1.097 30 I CA 1.797 63.030 61.300 -0.112 0.000 1.363 30 I CB -1.302 36.572 38.000 -0.210 0.000 1.051 30 I HN 0.445 nan 8.210 nan 0.000 0.413 31 R N 1.053 121.648 120.500 0.158 0.000 2.091 31 R HA -0.187 4.151 4.340 -0.004 0.000 0.238 31 R C 2.179 178.477 176.300 -0.004 0.000 1.136 31 R CA 1.503 57.669 56.100 0.110 0.000 0.959 31 R CB -0.142 30.191 30.300 0.055 0.000 0.856 31 R HN 0.370 nan 8.270 nan 0.000 0.437 32 E N -0.288 119.913 120.200 0.002 0.000 2.130 32 E HA -0.188 4.160 4.350 -0.004 0.000 0.196 32 E C 1.890 178.495 176.600 0.009 0.000 0.998 32 E CA 1.736 58.135 56.400 -0.001 0.000 0.806 32 E CB 0.035 29.735 29.700 0.001 0.000 0.738 32 E HN 0.354 nan 8.360 nan 0.000 0.459 33 S N -0.015 115.681 115.700 -0.006 0.000 2.402 33 S HA -0.124 4.344 4.470 -0.004 0.000 0.229 33 S C 1.928 176.587 174.600 0.100 0.000 1.021 33 S CA 0.699 58.916 58.200 0.028 0.000 0.974 33 S CB -0.069 63.114 63.200 -0.028 0.000 0.800 33 S HN 0.399 nan 8.310 nan 0.000 0.484 34 C N 1.939 121.237 119.300 -0.002 0.000 2.485 34 C HA 0.093 4.551 4.460 -0.004 0.000 0.283 34 C C 1.288 176.406 174.990 0.212 0.000 1.478 34 C CA -0.577 58.470 59.018 0.048 0.000 1.741 34 C CB -1.985 25.494 27.740 -0.434 0.000 1.675 34 C HN 0.599 nan 8.230 nan 0.000 0.573 35 Q N 0.834 120.695 119.800 0.102 0.000 2.239 35 Q HA 0.364 4.702 4.340 -0.004 0.000 0.286 35 Q C 1.113 177.053 176.000 -0.100 0.000 1.102 35 Q CA 1.501 57.309 55.803 0.008 0.000 0.936 35 Q CB -0.104 28.624 28.738 -0.017 0.000 1.127 35 Q HN 0.579 nan 8.270 nan 0.000 0.380 36 G N 2.985 111.707 108.800 -0.130 0.000 2.213 36 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.226 36 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.226 36 G C -0.298 174.346 174.900 -0.427 0.000 0.992 36 G CA -0.139 44.780 45.100 -0.301 0.000 0.632 36 G HN 0.535 nan 8.290 nan 0.000 0.511 37 F N 1.158 121.046 119.950 -0.104 0.000 2.379 37 F HA 0.595 5.120 4.527 -0.004 0.000 0.332 37 F C 0.528 176.088 175.800 -0.400 0.000 1.096 37 F CA -0.548 57.237 58.000 -0.360 0.000 1.105 37 F CB 1.388 40.157 39.000 -0.385 0.000 1.189 37 F HN -0.045 nan 8.300 nan 0.000 0.515 38 D N 2.826 122.895 120.400 -0.552 0.000 2.736 38 D HA 0.285 4.923 4.640 -0.004 0.000 0.293 38 D C -1.213 174.911 176.300 -0.293 0.000 1.241 38 D CA -0.009 53.811 54.000 -0.300 0.000 0.965 38 D CB -0.282 40.413 40.800 -0.176 0.000 0.992 38 D HN 0.113 nan 8.370 nan 0.000 0.510 39 F N -0.271 119.648 119.950 -0.051 0.000 2.679 39 F HA 0.461 4.986 4.527 -0.004 0.000 0.341 39 F C 0.645 176.198 175.800 -0.412 0.000 1.095 39 F CA -1.229 56.631 58.000 -0.233 0.000 1.004 39 F CB 0.603 39.376 39.000 -0.379 0.000 1.388 39 F HN -0.177 nan 8.300 nan 0.000 0.505 40 D N -0.034 120.303 120.400 -0.104 0.000 2.294 40 D HA 0.519 5.157 4.640 -0.004 0.000 0.250 40 D C -1.206 174.938 176.300 -0.259 0.000 1.058 40 D CA 0.242 54.172 54.000 -0.116 0.000 0.950 40 D CB 1.105 41.911 40.800 0.010 0.000 1.158 40 D HN 0.098 nan 8.370 nan 0.000 0.453 41 F N -0.411 119.744 119.950 0.342 0.000 2.581 41 F HA 0.577 5.102 4.527 -0.003 0.000 0.311 41 F C 0.638 176.693 175.800 0.426 0.000 1.113 41 F CA -0.876 57.385 58.000 0.435 0.000 0.935 41 F CB 2.473 41.924 39.000 0.752 0.000 1.232 41 F HN 0.260 nan 8.300 nan 0.000 0.445 42 G N 1.437 110.492 108.800 0.425 0.000 2.571 42 G HA2 0.655 4.612 3.960 -0.004 0.000 0.304 42 G HA3 0.655 4.612 3.960 -0.004 0.000 0.304 42 G C -2.293 172.690 174.900 0.139 0.000 1.314 42 G CA -0.620 44.665 45.100 0.309 0.000 0.975 42 G HN 0.406 nan 8.290 nan 0.000 0.485 43 F N 0.681 120.671 119.950 0.066 0.000 2.469 43 F HA 0.633 5.158 4.527 -0.004 0.000 0.332 43 F C 0.402 176.193 175.800 -0.016 0.000 1.103 43 F CA -0.677 57.296 58.000 -0.046 0.000 0.979 43 F CB 2.395 41.255 39.000 -0.233 0.000 1.137 43 F HN 0.180 nan 8.300 nan 0.000 0.463 44 K N 4.654 125.125 120.400 0.117 0.000 2.345 44 K HA 0.545 4.863 4.320 -0.004 0.000 0.255 44 K C -1.634 175.038 176.600 0.119 0.000 0.934 44 K CA -0.709 55.616 56.287 0.062 0.000 0.801 44 K CB 1.449 33.919 32.500 -0.051 0.000 1.137 44 K HN 0.413 nan 8.250 nan 0.000 0.424 45 L N 2.125 123.401 121.223 0.089 0.000 2.331 45 L HA 0.453 4.791 4.340 -0.004 0.000 0.268 45 L C -0.334 176.601 176.870 0.109 0.000 1.015 45 L CA -0.496 54.427 54.840 0.139 0.000 0.807 45 L CB 1.558 43.728 42.059 0.184 0.000 1.293 45 L HN 0.632 nan 8.230 nan 0.000 0.451 46 Q N 0.492 120.433 119.800 0.235 0.000 2.325 46 Q HA 0.407 4.745 4.340 -0.004 0.000 0.270 46 Q C -1.697 174.556 176.000 0.422 0.000 1.020 46 Q CA -0.586 55.396 55.803 0.297 0.000 0.785 46 Q CB 2.135 31.036 28.738 0.272 0.000 1.259 46 Q HN 0.284 nan 8.270 nan 0.000 0.452 47 Y N 1.920 122.291 120.300 0.119 0.000 2.342 47 Y HA 0.436 4.984 4.550 -0.003 0.000 0.338 47 Y C -0.092 175.799 175.900 -0.014 0.000 0.965 47 Y CA -0.848 57.263 58.100 0.018 0.000 1.159 47 Y CB 1.186 39.637 38.460 -0.014 0.000 1.157 47 Y HN 0.371 nan 8.280 nan 0.000 0.486 48 R N 2.042 122.478 120.500 -0.107 0.000 2.561 48 R HA 0.263 4.601 4.340 -0.004 0.000 0.297 48 R C -0.326 175.846 176.300 -0.213 0.000 0.969 48 R CA -0.782 55.089 56.100 -0.382 0.000 0.879 48 R CB 1.789 31.538 30.300 -0.918 0.000 1.178 48 R HN 0.560 nan 8.270 nan 0.000 0.445 49 N N 4.183 122.825 118.700 -0.097 0.000 2.605 49 N HA -0.016 4.722 4.740 -0.004 0.000 0.258 49 N C 0.613 176.155 175.510 0.053 0.000 1.156 49 N CA -0.057 52.982 53.050 -0.019 0.000 1.008 49 N CB 0.733 39.238 38.487 0.031 0.000 1.354 49 N HN 0.435 nan 8.380 nan 0.000 0.509 50 L N 2.951 124.183 121.223 0.015 0.000 2.187 50 L HA -0.175 4.163 4.340 -0.004 0.000 0.213 50 L C 1.759 178.696 176.870 0.111 0.000 1.100 50 L CA 1.369 56.258 54.840 0.081 0.000 0.765 50 L CB -0.295 41.790 42.059 0.044 0.000 0.904 50 L HN 0.468 nan 8.230 nan 0.000 0.437 51 D N -1.090 119.352 120.400 0.071 0.000 2.103 51 D HA -0.190 4.448 4.640 -0.004 0.000 0.190 51 D C 2.153 178.497 176.300 0.073 0.000 0.997 51 D CA 2.213 56.248 54.000 0.058 0.000 0.833 51 D CB -0.289 40.533 40.800 0.036 0.000 0.961 51 D HN 0.450 nan 8.370 nan 0.000 0.447 52 T N -1.925 112.688 114.554 0.099 0.000 2.937 52 T HA -0.057 4.291 4.350 -0.004 0.000 0.260 52 T C 2.038 176.827 174.700 0.148 0.000 1.051 52 T CA 0.274 62.440 62.100 0.110 0.000 1.141 52 T CB -0.679 68.257 68.868 0.114 0.000 0.879 52 T HN 0.096 nan 8.240 nan 0.000 0.459 53 F N 1.797 121.765 119.950 0.031 0.000 2.163 53 F HA 0.385 4.910 4.527 -0.004 0.000 0.297 53 F C 0.758 176.594 175.800 0.060 0.000 1.094 53 F CA 0.329 58.345 58.000 0.028 0.000 1.290 53 F CB 0.102 39.084 39.000 -0.031 0.000 1.017 53 F HN 0.025 nan 8.300 nan 0.000 0.483 54 I N 1.383 122.045 120.570 0.153 0.000 2.312 54 I HA 0.049 4.217 4.170 -0.004 0.000 0.291 54 I C 0.146 176.332 176.117 0.114 0.000 1.031 54 I CA -0.382 60.985 61.300 0.113 0.000 1.293 54 I CB 0.260 38.382 38.000 0.205 0.000 1.403 54 I HN 0.059 nan 8.210 nan 0.000 0.484 55 H N 5.420 124.509 119.070 0.031 0.000 2.815 55 H HA 0.048 4.602 4.556 -0.004 0.000 0.350 55 H C 0.989 176.385 175.328 0.113 0.000 1.080 55 H CA 0.293 56.383 56.048 0.070 0.000 1.433 55 H CB 1.306 31.120 29.762 0.087 0.000 1.432 55 H HN 0.725 nan 8.280 nan 0.000 0.592 56 S N 2.785 118.159 115.700 -0.543 0.000 2.393 56 S HA -0.324 4.144 4.470 -0.004 0.000 0.234 56 S C 2.334 176.884 174.600 -0.083 0.000 1.064 56 S CA 2.111 60.128 58.200 -0.305 0.000 1.088 56 S CB -0.518 62.449 63.200 -0.387 0.000 0.939 56 S HN 0.825 nan 8.310 nan 0.000 0.448 57 S N 0.558 116.309 115.700 0.086 0.000 2.419 57 S HA -0.003 4.465 4.470 -0.004 0.000 0.233 57 S C 1.347 175.877 174.600 -0.117 0.000 1.016 57 S CA 0.935 59.189 58.200 0.091 0.000 0.974 57 S CB -0.526 62.825 63.200 0.252 0.000 0.786 57 S HN 0.489 nan 8.310 nan 0.000 0.492 58 F N 0.783 120.795 119.950 0.103 0.000 2.678 58 F HA 0.494 5.019 4.527 -0.003 0.000 0.305 58 F C 0.912 176.741 175.800 0.049 0.000 1.090 58 F CA -0.714 57.326 58.000 0.067 0.000 1.272 58 F CB 0.151 39.193 39.000 0.070 0.000 1.060 58 F HN -0.086 nan 8.300 nan 0.000 0.576 59 K N 0.277 120.769 120.400 0.154 0.000 2.550 59 K HA 0.235 4.553 4.320 -0.004 0.000 0.280 59 K C 1.236 177.879 176.600 0.070 0.000 0.987 59 K CA 1.261 57.608 56.287 0.101 0.000 1.048 59 K CB -0.099 32.430 32.500 0.048 0.000 0.879 59 K HN 0.331 nan 8.250 nan 0.000 0.491 60 G N 2.271 111.116 108.800 0.076 0.000 2.175 60 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.265 60 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.265 60 G C -0.051 174.878 174.900 0.047 0.000 0.979 60 G CA 0.505 45.636 45.100 0.051 0.000 0.663 60 G HN 0.544 nan 8.290 nan 0.000 0.533 61 R N -0.640 119.906 120.500 0.076 0.000 2.643 61 R HA 0.585 4.923 4.340 -0.004 0.000 0.272 61 R C 0.043 176.393 176.300 0.083 0.000 0.995 61 R CA -0.277 55.865 56.100 0.070 0.000 1.032 61 R CB 0.936 31.282 30.300 0.077 0.000 1.126 61 R HN 0.097 nan 8.270 nan 0.000 0.505 62 D N -0.486 119.947 120.400 0.055 0.000 2.562 62 D HA -0.028 4.610 4.640 -0.004 0.000 0.246 62 D C 0.061 176.376 176.300 0.025 0.000 1.347 62 D CA 0.049 54.068 54.000 0.032 0.000 0.800 62 D CB 0.458 41.263 40.800 0.008 0.000 1.111 62 D HN 0.580 nan 8.370 nan 0.000 0.508 63 D N -0.403 120.029 120.400 0.053 0.000 2.349 63 D HA -0.014 4.624 4.640 -0.004 0.000 0.224 63 D C 0.478 176.812 176.300 0.056 0.000 1.029 63 D CA 0.061 54.088 54.000 0.044 0.000 0.879 63 D CB 0.780 41.608 40.800 0.047 0.000 0.906 63 D HN 0.070 nan 8.370 nan 0.000 0.528 64 V N -0.161 119.793 119.914 0.067 0.000 3.078 64 V HA 0.207 4.324 4.120 -0.004 0.000 0.311 64 V C -0.763 175.302 176.094 -0.048 0.000 1.138 64 V CA -1.222 61.098 62.300 0.033 0.000 1.007 64 V CB 2.873 34.756 31.823 0.099 0.000 1.045 64 V HN -0.115 nan 8.190 nan 0.000 0.432 65 K N 2.576 122.908 120.400 -0.114 0.000 2.355 65 K HA 0.266 4.583 4.320 -0.004 0.000 0.270 65 K C -0.061 176.414 176.600 -0.208 0.000 1.003 65 K CA 0.656 56.772 56.287 -0.285 0.000 0.957 65 K CB 0.163 32.406 32.500 -0.429 0.000 0.939 65 K HN 0.682 nan 8.250 nan 0.000 0.482 66 Y N -0.651 119.456 120.300 -0.322 0.000 3.296 66 Y HA -0.438 4.110 4.550 -0.004 0.000 0.436 66 Y C 1.481 177.014 175.900 -0.611 0.000 1.303 66 Y CA 1.133 58.842 58.100 -0.652 0.000 2.243 66 Y CB -1.929 36.035 38.460 -0.828 0.000 0.885 66 Y HN 0.415 nan 8.280 nan 0.000 0.475 67 V N 0.646 120.500 119.914 -0.100 0.000 2.231 67 V HA -0.409 3.709 4.120 -0.004 0.000 0.250 67 V C 2.362 178.491 176.094 0.057 0.000 1.058 67 V CA 2.771 65.105 62.300 0.056 0.000 1.022 67 V CB -0.604 31.291 31.823 0.121 0.000 0.640 67 V HN 0.515 nan 8.190 nan 0.000 0.445 68 K N -0.083 120.318 120.400 0.001 0.000 2.057 68 K HA -0.232 4.086 4.320 -0.004 0.000 0.206 68 K C 2.349 178.961 176.600 0.020 0.000 1.050 68 K CA 1.612 57.912 56.287 0.022 0.000 0.935 68 K CB -0.120 32.378 32.500 -0.003 0.000 0.715 68 K HN 0.328 nan 8.250 nan 0.000 0.439 69 R N 0.409 120.873 120.500 -0.060 0.000 2.091 69 R HA -0.116 4.222 4.340 -0.004 0.000 0.238 69 R C 1.906 178.277 176.300 0.119 0.000 1.136 69 R CA 1.851 57.931 56.100 -0.034 0.000 0.959 69 R CB -0.762 29.459 30.300 -0.131 0.000 0.856 69 R HN 0.272 nan 8.270 nan 0.000 0.437 70 F N 0.557 120.555 119.950 0.079 0.000 2.102 70 F HA -0.129 4.396 4.527 -0.004 0.000 0.298 70 F C 2.339 178.178 175.800 0.065 0.000 1.105 70 F CA 1.173 59.211 58.000 0.064 0.000 1.239 70 F CB -0.129 38.917 39.000 0.076 0.000 0.991 70 F HN 0.200 nan 8.300 nan 0.000 0.474 71 E N 0.361 120.723 120.200 0.270 0.000 2.077 71 E HA -0.217 4.130 4.350 -0.004 0.000 0.193 71 E C 1.921 178.601 176.600 0.134 0.000 0.989 71 E CA 1.252 57.756 56.400 0.173 0.000 0.800 71 E CB -0.230 29.553 29.700 0.137 0.000 0.746 71 E HN 0.506 nan 8.360 nan 0.000 0.452 72 E N -0.159 120.113 120.200 0.122 0.000 2.153 72 E HA -0.123 4.225 4.350 -0.004 0.000 0.194 72 E C 1.728 178.397 176.600 0.115 0.000 0.988 72 E CA 1.547 58.007 56.400 0.099 0.000 0.811 72 E CB 0.064 29.811 29.700 0.078 0.000 0.746 72 E HN 0.289 nan 8.360 nan 0.000 0.466 73 T N -1.492 113.148 114.554 0.143 0.000 3.105 73 T HA 0.124 4.472 4.350 -0.004 0.000 0.253 73 T C 0.696 175.528 174.700 0.219 0.000 1.047 73 T CA -0.515 61.688 62.100 0.171 0.000 0.944 73 T CB 0.100 69.043 68.868 0.125 0.000 1.016 73 T HN -0.061 nan 8.240 nan 0.000 0.544 74 R N 1.414 122.004 120.500 0.151 0.000 2.500 74 R HA 0.137 4.475 4.340 -0.004 0.000 0.281 74 R C -0.875 175.463 176.300 0.063 0.000 0.953 74 R CA 0.470 56.629 56.100 0.098 0.000 1.108 74 R CB 0.027 30.370 30.300 0.072 0.000 0.901 74 R HN 0.448 nan 8.270 nan 0.000 0.410 75 L N 3.851 125.077 121.223 0.005 0.000 2.370 75 L HA 0.332 4.670 4.340 -0.004 0.000 0.266 75 L C -0.265 176.562 176.870 -0.072 0.000 1.002 75 L CA -1.122 53.682 54.840 -0.059 0.000 0.818 75 L CB 2.253 44.211 42.059 -0.169 0.000 1.325 75 L HN 0.582 nan 8.230 nan 0.000 0.418 76 Q N 1.995 121.759 119.800 -0.060 0.000 2.259 76 Q HA 0.233 4.571 4.340 -0.004 0.000 0.246 76 Q C -1.726 174.237 176.000 -0.062 0.000 0.920 76 Q CA -1.770 54.001 55.803 -0.054 0.000 0.895 76 Q CB 1.326 30.046 28.738 -0.030 0.000 1.220 76 Q HN 0.287 nan 8.270 nan 0.000 0.439 77 P HA -0.254 nan 4.420 nan 0.000 0.218 77 P C 1.090 178.403 177.300 0.022 0.000 1.152 77 P CA 1.460 64.564 63.100 0.007 0.000 0.857 77 P CB 0.315 32.029 31.700 0.023 0.000 0.787 78 E N -0.233 119.960 120.200 -0.011 0.000 2.049 78 E HA -0.202 4.145 4.350 -0.004 0.000 0.198 78 E C 0.858 177.420 176.600 -0.064 0.000 1.007 78 E CA 1.136 57.517 56.400 -0.032 0.000 0.809 78 E CB -0.120 29.567 29.700 -0.023 0.000 0.749 78 E HN 0.408 nan 8.360 nan 0.000 0.450 82 K N 0.788 121.106 120.400 -0.136 0.000 2.097 82 K HA 0.029 4.347 4.320 -0.004 0.000 0.206 82 K C 1.714 178.270 176.600 -0.074 0.000 1.049 82 K CA 1.381 57.615 56.287 -0.088 0.000 0.933 82 K CB -0.084 32.374 32.500 -0.070 0.000 0.717 82 K HN 0.372 nan 8.250 nan 0.000 0.442 83 L N 0.330 121.509 121.223 -0.073 0.000 2.072 83 L HA -0.154 4.184 4.340 -0.004 0.000 0.205 83 L C 2.384 179.228 176.870 -0.043 0.000 1.079 83 L CA 0.583 55.382 54.840 -0.067 0.000 0.752 83 L CB -0.431 41.592 42.059 -0.060 0.000 0.906 83 L HN -0.108 nan 8.230 nan 0.000 0.436 84 V N 0.357 120.264 119.914 -0.012 0.000 2.324 84 V HA -0.365 3.753 4.120 -0.004 0.000 0.250 84 V C 2.781 178.880 176.094 0.009 0.000 1.060 84 V CA 1.907 64.219 62.300 0.020 0.000 1.042 84 V CB -1.051 30.787 31.823 0.026 0.000 0.650 84 V HN 0.509 nan 8.190 nan 0.000 0.450 85 A N -0.733 122.073 122.820 -0.024 0.000 1.865 85 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 85 A C 1.530 179.113 177.584 -0.002 0.000 1.191 85 A CA 1.234 53.261 52.037 -0.016 0.000 0.623 85 A CB -0.383 18.596 19.000 -0.035 0.000 0.826 85 A HN 0.535 nan 8.150 nan 0.000 0.444 89 A N 2.034 124.883 122.820 0.048 0.000 1.958 89 A HA -0.210 4.107 4.320 -0.004 0.000 0.221 89 A C 1.535 179.118 177.584 -0.002 0.000 1.178 89 A CA 1.977 54.025 52.037 0.019 0.000 0.642 89 A CB -0.604 18.402 19.000 0.010 0.000 0.816 89 A HN 0.361 nan 8.150 nan 0.000 0.453 90 N N -1.411 117.290 118.700 0.002 0.000 2.412 90 N HA 0.162 4.899 4.740 -0.004 0.000 0.184 90 N C 0.923 176.264 175.510 -0.282 0.000 1.101 90 N CA 0.813 53.798 53.050 -0.107 0.000 0.881 90 N CB 0.402 38.862 38.487 -0.045 0.000 0.969 90 N HN 0.688 nan 8.380 nan 0.000 0.459 91 G N 0.966 109.672 108.800 -0.156 0.000 2.141 91 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.195 91 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.195 91 G C -0.468 174.366 174.900 -0.110 0.000 1.012 91 G CA -0.562 44.461 45.100 -0.128 0.000 0.696 91 G HN 0.139 nan 8.290 nan 0.000 0.508 92 F N 0.870 120.941 119.950 0.203 0.000 2.404 92 F HA 0.569 5.094 4.527 -0.004 0.000 0.339 92 F C 1.042 176.971 175.800 0.214 0.000 1.105 92 F CA -1.004 57.167 58.000 0.285 0.000 1.087 92 F CB 1.252 40.474 39.000 0.371 0.000 1.143 92 F HN -0.067 nan 8.300 nan 0.000 0.491 93 K N 2.184 122.826 120.400 0.404 0.000 2.466 93 K HA 0.236 4.554 4.320 -0.004 0.000 0.278 93 K C -0.130 176.630 176.600 0.267 0.000 1.048 93 K CA -0.062 56.382 56.287 0.262 0.000 1.088 93 K CB 0.200 32.816 32.500 0.193 0.000 0.884 93 K HN 0.713 nan 8.250 nan 0.000 0.478 94 A N 5.336 128.270 122.820 0.190 0.000 2.347 94 A HA 0.342 4.660 4.320 -0.004 0.000 0.287 94 A C -0.270 177.366 177.584 0.086 0.000 1.199 94 A CA -0.277 51.850 52.037 0.151 0.000 0.851 94 A CB -0.145 18.926 19.000 0.118 0.000 1.118 94 A HN 0.701 nan 8.150 nan 0.000 0.525 95 I N 1.629 122.240 120.570 0.068 0.000 2.608 95 I HA 0.493 4.661 4.170 -0.004 0.000 0.295 95 I C -0.416 175.667 176.117 -0.057 0.000 1.049 95 I CA -0.470 60.829 61.300 -0.002 0.000 1.063 95 I CB 2.164 40.163 38.000 -0.002 0.000 1.248 95 I HN 0.687 nan 8.210 nan 0.000 0.424 96 C N 3.347 122.564 119.300 -0.138 0.000 2.985 96 C HA 0.647 5.105 4.460 -0.004 0.000 0.314 96 C C -0.432 174.407 174.990 -0.251 0.000 1.215 96 C CA -0.126 58.743 59.018 -0.249 0.000 1.414 96 C CB 1.828 29.256 27.740 -0.520 0.000 1.842 96 C HN 0.832 nan 8.230 nan 0.000 0.477 97 T N 7.273 121.688 114.554 -0.232 0.000 2.801 97 T HA 0.452 4.800 4.350 -0.004 0.000 0.306 97 T C -2.646 171.853 174.700 -0.334 0.000 1.020 97 T CA -0.536 61.385 62.100 -0.298 0.000 0.948 97 T CB 1.158 69.859 68.868 -0.278 0.000 0.962 97 T HN 0.692 nan 8.240 nan 0.000 0.465 98 P HA 0.385 nan 4.420 nan 0.000 0.281 98 P C -0.500 176.551 177.300 -0.416 0.000 1.249 98 P CA -0.621 62.367 63.100 -0.187 0.000 0.810 98 P CB 1.117 32.741 31.700 -0.126 0.000 1.008 99 F N -0.980 118.898 119.950 -0.120 0.000 2.746 99 F HA 0.248 4.773 4.527 -0.003 0.000 0.313 99 F C 0.927 176.728 175.800 0.001 0.000 1.095 99 F CA 0.053 57.984 58.000 -0.115 0.000 1.224 99 F CB 0.640 39.437 39.000 -0.337 0.000 1.060 99 F HN 0.080 nan 8.300 nan 0.000 0.584 100 D N 0.574 121.061 120.400 0.145 0.000 2.299 100 D HA 0.133 4.771 4.640 -0.004 0.000 0.243 100 D C 0.861 177.211 176.300 0.083 0.000 0.982 100 D CA -0.109 53.980 54.000 0.148 0.000 0.924 100 D CB 1.464 42.340 40.800 0.127 0.000 1.238 100 D HN 0.046 nan 8.370 nan 0.000 0.484 101 E N 0.948 121.195 120.200 0.078 0.000 2.051 101 E HA -0.233 4.115 4.350 -0.004 0.000 0.192 101 E C 1.439 178.065 176.600 0.044 0.000 0.991 101 E CA 0.958 57.389 56.400 0.051 0.000 0.799 101 E CB -0.216 29.515 29.700 0.050 0.000 0.748 101 E HN 0.622 nan 8.360 nan 0.000 0.449 102 E N 1.031 121.261 120.200 0.050 0.000 2.209 102 E HA -0.140 4.208 4.350 -0.004 0.000 0.196 102 E C 1.774 178.392 176.600 0.030 0.000 0.993 102 E CA 1.236 57.656 56.400 0.034 0.000 0.819 102 E CB 0.108 29.828 29.700 0.033 0.000 0.745 102 E HN 0.106 nan 8.360 nan 0.000 0.477 103 S N -0.576 115.157 115.700 0.054 0.000 2.436 103 S HA -0.069 4.398 4.470 -0.004 0.000 0.228 103 S C 1.905 176.569 174.600 0.107 0.000 1.014 103 S CA 0.665 58.928 58.200 0.106 0.000 0.950 103 S CB 0.167 63.461 63.200 0.156 0.000 0.784 103 S HN 0.134 nan 8.310 nan 0.000 0.504 104 V N 2.704 122.642 119.914 0.040 0.000 2.295 104 V HA -0.209 3.909 4.120 -0.004 0.000 0.246 104 V C 2.187 178.287 176.094 0.009 0.000 1.049 104 V CA 1.769 64.073 62.300 0.007 0.000 1.024 104 V CB -0.670 31.152 31.823 -0.001 0.000 0.648 104 V HN 0.403 nan 8.190 nan 0.000 0.447 105 D N -0.095 120.312 120.400 0.011 0.000 2.116 105 D HA -0.191 4.447 4.640 -0.004 0.000 0.193 105 D C 2.177 178.467 176.300 -0.018 0.000 0.998 105 D CA 1.421 55.421 54.000 0.001 0.000 0.836 105 D CB -0.205 40.596 40.800 0.002 0.000 0.951 105 D HN 0.319 nan 8.370 nan 0.000 0.449 106 L N 0.656 121.861 121.223 -0.031 0.000 2.017 106 L HA -0.173 4.164 4.340 -0.004 0.000 0.208 106 L C 2.586 179.381 176.870 -0.124 0.000 1.073 106 L CA 0.859 55.621 54.840 -0.130 0.000 0.745 106 L CB -0.274 41.690 42.059 -0.159 0.000 0.894 106 L HN 0.028 nan 8.230 nan 0.000 0.432 107 I N -0.169 120.425 120.570 0.039 0.000 2.185 107 I HA -0.361 3.807 4.170 -0.004 0.000 0.246 107 I C 2.557 178.680 176.117 0.011 0.000 1.088 107 I CA 1.338 62.634 61.300 -0.006 0.000 1.347 107 I CB -0.226 37.714 38.000 -0.100 0.000 1.041 107 I HN 0.356 nan 8.210 nan 0.000 0.415 108 E N 0.720 120.922 120.200 0.003 0.000 2.031 108 E HA -0.246 4.101 4.350 -0.004 0.000 0.193 108 E C 2.368 178.999 176.600 0.052 0.000 0.994 108 E CA 1.532 57.945 56.400 0.021 0.000 0.800 108 E CB -0.439 29.268 29.700 0.012 0.000 0.752 108 E HN 0.548 nan 8.360 nan 0.000 0.447 109 A N 1.453 124.299 122.820 0.043 0.000 1.948 109 A HA -0.219 4.099 4.320 -0.004 0.000 0.220 109 A C 1.798 179.522 177.584 0.233 0.000 1.177 109 A CA 1.639 53.737 52.037 0.101 0.000 0.636 109 A CB -1.007 18.039 19.000 0.076 0.000 0.815 109 A HN 0.373 nan 8.150 nan 0.000 0.449 110 H N -1.516 117.601 119.070 0.078 0.000 2.551 110 H HA 0.241 4.795 4.556 -0.004 0.000 0.266 110 H C 1.512 176.875 175.328 0.059 0.000 0.977 110 H CA -0.102 55.996 56.048 0.083 0.000 1.163 110 H CB 0.078 29.927 29.762 0.145 0.000 1.381 110 H HN 0.667 nan 8.280 nan 0.000 0.581 111 G N 1.803 110.701 108.800 0.164 0.000 2.273 111 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.280 111 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.280 111 G C 0.057 175.009 174.900 0.086 0.000 1.047 111 G CA 0.089 45.246 45.100 0.096 0.000 0.869 111 G HN 0.297 nan 8.290 nan 0.000 0.502 112 I N -0.136 120.487 120.570 0.088 0.000 2.692 112 I HA 0.138 4.306 4.170 -0.004 0.000 0.284 112 I C 1.605 177.738 176.117 0.026 0.000 1.159 112 I CA 0.149 61.478 61.300 0.050 0.000 1.423 112 I CB 0.767 38.767 38.000 -0.001 0.000 1.380 112 I HN 0.340 nan 8.210 nan 0.000 0.580 113 E N 5.100 125.317 120.200 0.029 0.000 2.170 113 E HA 0.166 4.514 4.350 -0.004 0.000 0.191 113 E C -0.147 176.454 176.600 0.001 0.000 0.981 113 E CA 0.776 57.190 56.400 0.023 0.000 0.830 113 E CB 0.354 30.079 29.700 0.041 0.000 0.775 113 E HN 0.460 nan 8.360 nan 0.000 0.470 114 I N 0.678 121.240 120.570 -0.013 0.000 2.769 114 I HA 0.319 4.487 4.170 -0.004 0.000 0.298 114 I C -0.922 175.155 176.117 -0.065 0.000 1.128 114 I CA -0.912 60.368 61.300 -0.033 0.000 1.031 114 I CB 2.597 40.581 38.000 -0.026 0.000 1.235 114 I HN -0.141 nan 8.210 nan 0.000 0.423 115 I N 4.845 125.372 120.570 -0.072 0.000 2.330 115 I HA 0.293 4.461 4.170 -0.004 0.000 0.289 115 I C -0.043 176.013 176.117 -0.100 0.000 1.001 115 I CA -0.629 60.611 61.300 -0.099 0.000 1.193 115 I CB 1.088 39.035 38.000 -0.088 0.000 1.345 115 I HN 0.328 nan 8.210 nan 0.000 0.461 116 K N 7.085 127.410 120.400 -0.126 0.000 2.205 116 K HA 0.507 4.825 4.320 -0.004 0.000 0.279 116 K C -0.581 175.927 176.600 -0.153 0.000 1.027 116 K CA -0.505 55.711 56.287 -0.118 0.000 0.932 116 K CB 1.238 33.669 32.500 -0.114 0.000 1.032 116 K HN 0.545 nan 8.250 nan 0.000 0.466 117 I N 3.397 123.907 120.570 -0.100 0.000 2.315 117 I HA 0.142 4.309 4.170 -0.004 0.000 0.291 117 I C 0.666 176.738 176.117 -0.075 0.000 1.006 117 I CA -0.572 60.664 61.300 -0.107 0.000 1.265 117 I CB 1.507 39.505 38.000 -0.004 0.000 1.387 117 I HN 0.577 nan 8.210 nan 0.000 0.475 118 A N 4.452 127.174 122.820 -0.162 0.000 2.406 118 A HA 0.207 4.525 4.320 -0.004 0.000 0.243 118 A C 1.301 178.918 177.584 0.055 0.000 1.082 118 A CA -0.190 51.829 52.037 -0.029 0.000 0.786 118 A CB 0.288 19.300 19.000 0.019 0.000 1.029 118 A HN 0.828 nan 8.150 nan 0.000 0.495 119 S N 0.181 115.927 115.700 0.077 0.000 2.419 119 S HA -0.215 4.253 4.470 -0.004 0.000 0.233 119 S C 1.806 176.465 174.600 0.098 0.000 1.016 119 S CA 1.524 59.758 58.200 0.056 0.000 0.974 119 S CB -1.160 62.053 63.200 0.020 0.000 0.786 119 S HN 1.040 nan 8.310 nan 0.000 0.492 120 C N 1.703 121.072 119.300 0.114 0.000 2.457 120 C HA 0.142 4.599 4.460 -0.004 0.000 0.278 120 C C 2.377 177.410 174.990 0.071 0.000 1.309 120 C CA 0.206 59.286 59.018 0.103 0.000 1.735 120 C CB -1.478 26.345 27.740 0.139 0.000 1.992 120 C HN 0.454 nan 8.230 nan 0.000 0.493 121 S N 0.259 115.996 115.700 0.062 0.000 2.575 121 S HA 0.131 4.599 4.470 -0.004 0.000 0.215 121 S C 1.059 175.599 174.600 -0.101 0.000 0.966 121 S CA -0.093 58.090 58.200 -0.029 0.000 0.911 121 S CB -0.777 62.376 63.200 -0.078 0.000 0.780 121 S HN 0.667 nan 8.310 nan 0.000 0.514 122 F N 3.618 123.460 119.950 -0.181 0.000 2.120 122 F HA -0.227 4.297 4.527 -0.004 0.000 0.300 122 F C 2.287 177.835 175.800 -0.420 0.000 1.095 122 F CA 1.681 59.547 58.000 -0.223 0.000 1.249 122 F CB -0.149 38.761 39.000 -0.150 0.000 0.995 122 F HN 0.308 nan 8.300 nan 0.000 0.480 123 T N -3.295 110.934 114.554 -0.542 0.000 3.134 123 T HA 0.057 4.405 4.350 -0.004 0.000 0.260 123 T C 0.489 174.400 174.700 -1.316 0.000 1.027 123 T CA -0.214 61.144 62.100 -1.237 0.000 0.913 123 T CB -0.381 67.993 68.868 -0.824 0.000 1.046 123 T HN 0.111 nan 8.240 nan 0.000 0.553 124 D N 1.000 120.993 120.400 -0.679 0.000 2.541 124 D HA 0.043 4.680 4.640 -0.004 0.000 0.231 124 D C 0.285 176.390 176.300 -0.324 0.000 1.163 124 D CA -0.459 53.306 54.000 -0.392 0.000 1.077 124 D CB -0.366 40.334 40.800 -0.168 0.000 1.110 124 D HN 0.512 nan 8.370 nan 0.000 0.499 125 W N 2.079 123.315 121.300 -0.107 0.000 2.304 125 W HA -0.197 4.461 4.660 -0.004 0.000 0.315 125 W C -0.532 175.919 176.519 -0.114 0.000 1.233 125 W CA 0.604 57.856 57.345 -0.154 0.000 1.261 125 W CB -1.537 27.832 29.460 -0.152 0.000 1.150 125 W HN 0.440 nan 8.180 nan 0.000 0.494 126 P HA -0.210 nan 4.420 nan 0.000 0.216 126 P C 1.711 179.046 177.300 0.059 0.000 1.150 126 P CA 1.352 64.508 63.100 0.093 0.000 0.837 126 P CB -0.304 31.441 31.700 0.076 0.000 0.786 127 L N -1.101 120.137 121.223 0.025 0.000 2.093 127 L HA -0.098 4.240 4.340 -0.004 0.000 0.208 127 L C 2.138 179.009 176.870 0.002 0.000 1.085 127 L CA 1.685 56.528 54.840 0.005 0.000 0.755 127 L CB -1.273 40.771 42.059 -0.026 0.000 0.904 127 L HN -0.123 nan 8.230 nan 0.000 0.435 128 L N -0.894 120.326 121.223 -0.005 0.000 2.056 128 L HA -0.193 4.145 4.340 -0.004 0.000 0.207 128 L C 2.490 179.443 176.870 0.137 0.000 1.078 128 L CA 1.462 56.325 54.840 0.038 0.000 0.749 128 L CB -0.671 41.384 42.059 -0.007 0.000 0.901 128 L HN 0.329 nan 8.230 nan 0.000 0.433 129 E N -0.195 120.076 120.200 0.119 0.000 2.070 129 E HA -0.254 4.094 4.350 -0.004 0.000 0.197 129 E C 2.388 179.058 176.600 0.117 0.000 1.004 129 E CA 1.076 57.566 56.400 0.149 0.000 0.805 129 E CB -0.080 29.678 29.700 0.096 0.000 0.744 129 E HN 0.226 nan 8.360 nan 0.000 0.451 130 R N 0.506 121.051 120.500 0.075 0.000 2.120 130 R HA -0.114 4.224 4.340 -0.004 0.000 0.234 130 R C 2.203 178.529 176.300 0.043 0.000 1.123 130 R CA 1.001 57.132 56.100 0.051 0.000 0.975 130 R CB -0.287 30.035 30.300 0.037 0.000 0.866 130 R HN 0.291 nan 8.270 nan 0.000 0.446 131 I N -0.099 120.499 120.570 0.046 0.000 2.333 131 I HA -0.177 3.990 4.170 -0.004 0.000 0.246 131 I C 2.468 178.607 176.117 0.036 0.000 1.106 131 I CA 0.949 62.264 61.300 0.026 0.000 1.411 131 I CB -0.362 37.645 38.000 0.011 0.000 1.082 131 I HN 0.080 nan 8.210 nan 0.000 0.420 132 A N 1.792 124.665 122.820 0.090 0.000 1.940 132 A HA -0.228 4.089 4.320 -0.004 0.000 0.219 132 A C 2.202 179.791 177.584 0.008 0.000 1.176 132 A CA 1.791 53.859 52.037 0.051 0.000 0.631 132 A CB -0.721 18.380 19.000 0.167 0.000 0.814 132 A HN 0.567 nan 8.150 nan 0.000 0.446 133 R N -0.489 120.031 120.500 0.033 0.000 2.340 133 R HA 0.229 4.567 4.340 -0.004 0.000 0.215 133 R C 0.544 176.845 176.300 0.001 0.000 1.017 133 R CA 0.720 56.828 56.100 0.014 0.000 1.111 133 R CB -0.328 29.988 30.300 0.027 0.000 1.049 133 R HN 0.284 nan 8.270 nan 0.000 0.490 134 S N -0.481 115.216 115.700 -0.006 0.000 2.758 134 S HA 0.232 4.700 4.470 -0.004 0.000 0.292 134 S C -0.328 174.258 174.600 -0.023 0.000 1.131 134 S CA -0.829 57.364 58.200 -0.012 0.000 0.997 134 S CB 1.277 64.469 63.200 -0.013 0.000 1.111 134 S HN 0.338 nan 8.310 nan 0.000 0.552 135 D N 0.961 121.348 120.400 -0.022 0.000 2.673 135 D HA 0.285 4.923 4.640 -0.004 0.000 0.278 135 D C -0.964 175.321 176.300 -0.026 0.000 1.393 135 D CA -0.022 53.962 54.000 -0.027 0.000 0.805 135 D CB 0.588 41.374 40.800 -0.023 0.000 1.110 135 D HN 0.286 nan 8.370 nan 0.000 0.476 136 K N 0.822 121.206 120.400 -0.027 0.000 2.156 136 K HA 0.528 4.845 4.320 -0.004 0.000 0.250 136 K C -2.530 174.050 176.600 -0.034 0.000 0.955 136 K CA -1.670 54.601 56.287 -0.026 0.000 0.855 136 K CB 1.264 33.749 32.500 -0.025 0.000 1.101 136 K HN -0.223 nan 8.250 nan 0.000 0.434 137 P HA -0.007 nan 4.420 nan 0.000 0.267 137 P C -1.038 176.237 177.300 -0.041 0.000 1.201 137 P CA -0.271 62.807 63.100 -0.037 0.000 0.775 137 P CB 0.488 32.168 31.700 -0.032 0.000 0.854 138 V N 2.324 122.213 119.914 -0.041 0.000 2.709 138 V HA 0.387 4.504 4.120 -0.004 0.000 0.308 138 V C -0.336 175.735 176.094 -0.039 0.000 1.062 138 V CA -0.592 61.684 62.300 -0.039 0.000 0.901 138 V CB 2.493 34.300 31.823 -0.026 0.000 1.003 138 V HN 0.170 nan 8.190 nan 0.000 0.425 139 V N 3.299 123.187 119.914 -0.044 0.000 2.443 139 V HA 0.834 4.952 4.120 -0.004 0.000 0.293 139 V C 0.070 176.148 176.094 -0.026 0.000 1.021 139 V CA -0.461 61.808 62.300 -0.050 0.000 0.848 139 V CB 1.599 33.377 31.823 -0.074 0.000 0.998 139 V HN 1.013 nan 8.190 nan 0.000 0.424 140 A N 3.548 126.370 122.820 0.005 0.000 2.331 140 A HA 0.860 5.178 4.320 -0.004 0.000 0.320 140 A C -0.126 177.444 177.584 -0.024 0.000 1.138 140 A CA -0.419 51.669 52.037 0.084 0.000 0.790 140 A CB 1.585 20.759 19.000 0.290 0.000 1.206 140 A HN 0.646 nan 8.150 nan 0.000 0.470 141 S N 0.106 115.777 115.700 -0.049 0.000 2.608 141 S HA 0.609 5.077 4.470 -0.004 0.000 0.291 141 S C 0.844 175.219 174.600 -0.376 0.000 1.146 141 S CA 0.225 58.330 58.200 -0.157 0.000 1.043 141 S CB 1.513 64.666 63.200 -0.078 0.000 1.037 141 S HN 0.931 nan 8.310 nan 0.000 0.520 142 T N 0.603 114.916 114.554 -0.402 0.000 3.170 142 T HA 0.393 4.741 4.350 -0.004 0.000 0.288 142 T C 0.340 174.872 174.700 -0.279 0.000 0.992 142 T CA -0.005 61.735 62.100 -0.599 0.000 0.909 142 T CB -0.321 68.205 68.868 -0.571 0.000 1.133 142 T HN 0.729 nan 8.240 nan 0.000 0.530 143 A N 0.515 123.237 122.820 -0.165 0.000 2.583 143 A HA 0.432 4.750 4.320 -0.004 0.000 0.249 143 A C 1.729 179.287 177.584 -0.043 0.000 1.035 143 A CA 0.780 52.769 52.037 -0.080 0.000 0.777 143 A CB -1.248 17.719 19.000 -0.055 0.000 0.942 143 A HN 1.594 nan 8.150 nan 0.000 0.516 144 G N 1.233 110.030 108.800 -0.006 0.000 2.258 144 G HA2 0.107 4.065 3.960 -0.004 0.000 0.274 144 G HA3 0.107 4.065 3.960 -0.004 0.000 0.274 144 G C 0.518 175.427 174.900 0.015 0.000 1.021 144 G CA 0.715 45.824 45.100 0.016 0.000 0.798 144 G HN 2.256 nan 8.290 nan 0.000 0.507 145 A N -0.054 122.753 122.820 -0.021 0.000 2.363 145 A HA 0.719 5.037 4.320 -0.004 0.000 0.270 145 A C 0.931 178.554 177.584 0.064 0.000 1.121 145 A CA -0.422 51.624 52.037 0.016 0.000 0.800 145 A CB 0.455 19.378 19.000 -0.129 0.000 1.052 145 A HN 0.531 nan 8.150 nan 0.000 0.493 146 R N 1.109 121.675 120.500 0.110 0.000 2.643 146 R HA 0.093 4.431 4.340 -0.004 0.000 0.270 146 R C 1.328 177.715 176.300 0.145 0.000 1.061 146 R CA -0.292 55.877 56.100 0.114 0.000 1.107 146 R CB 0.616 30.988 30.300 0.119 0.000 0.999 146 R HN 0.909 nan 8.270 nan 0.000 0.460 147 R N 1.863 122.439 120.500 0.128 0.000 2.094 147 R HA -0.204 4.134 4.340 -0.004 0.000 0.239 147 R C 1.766 178.179 176.300 0.188 0.000 1.137 147 R CA 2.137 58.331 56.100 0.156 0.000 0.943 147 R CB -0.006 30.356 30.300 0.103 0.000 0.850 147 R HN 0.673 nan 8.270 nan 0.000 0.433 148 E N 0.589 120.878 120.200 0.148 0.000 2.130 148 E HA -0.227 4.121 4.350 -0.004 0.000 0.196 148 E C 1.346 178.061 176.600 0.192 0.000 0.998 148 E CA 1.391 57.878 56.400 0.145 0.000 0.806 148 E CB -0.490 29.273 29.700 0.105 0.000 0.738 148 E HN 0.456 nan 8.360 nan 0.000 0.459 149 D N 0.837 121.379 120.400 0.236 0.000 2.149 149 D HA 0.008 4.645 4.640 -0.004 0.000 0.201 149 D C 2.269 178.797 176.300 0.380 0.000 0.972 149 D CA 0.696 54.888 54.000 0.320 0.000 0.835 149 D CB -0.100 40.899 40.800 0.331 0.000 0.966 149 D HN 0.277 nan 8.370 nan 0.000 0.476 150 I N 0.877 121.691 120.570 0.406 0.000 2.406 150 I HA -0.181 3.986 4.170 -0.004 0.000 0.249 150 I C 1.846 178.119 176.117 0.261 0.000 1.122 150 I CA 0.694 62.257 61.300 0.438 0.000 1.431 150 I CB -0.146 38.001 38.000 0.244 0.000 1.087 150 I HN -0.194 nan 8.210 nan 0.000 0.424 151 D N 1.579 122.168 120.400 0.316 0.000 2.106 151 D HA -0.204 4.433 4.640 -0.004 0.000 0.191 151 D C 2.177 178.603 176.300 0.210 0.000 0.997 151 D CA 1.498 55.679 54.000 0.303 0.000 0.834 151 D CB -0.145 40.809 40.800 0.257 0.000 0.956 151 D HN 0.222 nan 8.370 nan 0.000 0.448 152 K N -0.024 120.491 120.400 0.192 0.000 2.009 152 K HA -0.093 4.225 4.320 -0.004 0.000 0.210 152 K C 2.178 178.888 176.600 0.183 0.000 1.049 152 K CA 0.772 57.144 56.287 0.142 0.000 0.929 152 K CB -0.241 32.316 32.500 0.094 0.000 0.714 152 K HN -0.016 nan 8.250 nan 0.000 0.440 153 V N 0.726 120.752 119.914 0.186 0.000 2.343 153 V HA -0.229 3.888 4.120 -0.004 0.000 0.247 153 V C 2.217 178.431 176.094 0.199 0.000 1.051 153 V CA 1.450 63.839 62.300 0.147 0.000 1.036 153 V CB -0.250 31.446 31.823 -0.211 0.000 0.654 153 V HN 0.118 nan 8.190 nan 0.000 0.451 154 V N -0.260 119.725 119.914 0.118 0.000 2.223 154 V HA -0.288 3.830 4.120 -0.004 0.000 0.244 154 V C 2.731 178.887 176.094 0.102 0.000 1.045 154 V CA 2.516 64.835 62.300 0.033 0.000 1.000 154 V CB -0.777 30.947 31.823 -0.165 0.000 0.635 154 V HN 0.671 nan 8.190 nan 0.000 0.445 155 S N -0.431 115.354 115.700 0.142 0.000 2.378 155 S HA -0.245 4.223 4.470 -0.004 0.000 0.229 155 S C 1.031 175.734 174.600 0.172 0.000 1.052 155 S CA 1.883 60.170 58.200 0.144 0.000 1.084 155 S CB -0.614 62.666 63.200 0.133 0.000 0.950 155 S HN 0.464 nan 8.310 nan 0.000 0.440 159 H N 3.274 122.290 119.070 -0.091 0.000 2.690 159 H HA 0.194 4.747 4.556 -0.004 0.000 0.314 159 H C 0.485 175.716 175.328 -0.162 0.000 1.069 159 H CA 1.098 57.092 56.048 -0.089 0.000 1.436 159 H CB 0.653 30.384 29.762 -0.052 0.000 1.462 159 H HN 0.268 nan 8.280 nan 0.000 0.511 160 R N 3.045 123.249 120.500 -0.493 0.000 3.795 160 R HA -0.153 4.184 4.340 -0.004 0.000 0.417 160 R C 0.504 176.665 176.300 -0.231 0.000 1.081 160 R CA 1.207 57.097 56.100 -0.350 0.000 1.031 160 R CB -2.435 27.664 30.300 -0.336 0.000 1.671 160 R HN 0.948 nan 8.270 nan 0.000 0.523 161 G N 0.635 109.326 108.800 -0.183 0.000 2.179 161 G HA2 -0.399 3.559 3.960 -0.004 0.000 0.257 161 G HA3 -0.399 3.559 3.960 -0.004 0.000 0.257 161 G C 0.058 174.898 174.900 -0.100 0.000 1.010 161 G CA 0.911 45.938 45.100 -0.122 0.000 0.736 161 G HN 0.549 nan 8.290 nan 0.000 0.513 162 K N 0.483 120.816 120.400 -0.111 0.000 2.295 162 K HA 0.357 4.675 4.320 -0.004 0.000 0.270 162 K C 0.229 176.791 176.600 -0.063 0.000 1.011 162 K CA -0.254 55.979 56.287 -0.090 0.000 0.953 162 K CB 0.594 33.029 32.500 -0.109 0.000 0.956 162 K HN 0.179 nan 8.250 nan 0.000 0.477 163 D N 3.334 123.703 120.400 -0.052 0.000 2.374 163 D HA 0.086 4.723 4.640 -0.004 0.000 0.240 163 D C -1.190 175.084 176.300 -0.043 0.000 1.229 163 D CA -0.328 53.646 54.000 -0.043 0.000 0.895 163 D CB 0.158 40.936 40.800 -0.038 0.000 1.046 163 D HN 0.105 nan 8.370 nan 0.000 0.498 164 L N 3.472 124.671 121.223 -0.040 0.000 2.334 164 L HA 0.616 4.953 4.340 -0.004 0.000 0.272 164 L C -0.492 176.350 176.870 -0.046 0.000 1.020 164 L CA -0.250 54.568 54.840 -0.038 0.000 0.812 164 L CB 2.132 44.172 42.059 -0.031 0.000 1.264 164 L HN 0.314 nan 8.230 nan 0.000 0.439 165 T N 4.937 119.461 114.554 -0.051 0.000 2.921 165 T HA 0.612 4.959 4.350 -0.004 0.000 0.297 165 T C -0.352 174.308 174.700 -0.067 0.000 1.013 165 T CA -0.274 61.784 62.100 -0.071 0.000 0.990 165 T CB 1.141 69.954 68.868 -0.091 0.000 1.023 165 T HN 0.412 nan 8.240 nan 0.000 0.447 169 C N 2.611 121.592 119.300 -0.531 0.000 3.311 169 C HA 0.858 5.315 4.460 -0.004 0.000 0.325 169 C C -1.611 173.148 174.990 -0.386 0.000 1.352 169 C CA -0.705 58.029 59.018 -0.473 0.000 1.308 169 C CB 0.962 28.579 27.740 -0.205 0.000 1.619 169 C HN 0.658 nan 8.230 nan 0.000 0.469 170 V N 1.546 121.339 119.914 -0.202 0.000 2.540 170 V HA 0.738 4.855 4.120 -0.004 0.000 0.302 170 V C 0.765 176.766 176.094 -0.154 0.000 1.035 170 V CA 0.218 62.459 62.300 -0.097 0.000 0.873 170 V CB 1.649 33.469 31.823 -0.005 0.000 0.992 170 V HN 1.423 nan 8.190 nan 0.000 0.428 171 A N 3.819 126.545 122.820 -0.157 0.000 3.117 171 A HA 0.443 4.760 4.320 -0.004 0.000 0.255 171 A C 0.331 177.776 177.584 -0.230 0.000 1.583 171 A CA -0.118 51.768 52.037 -0.251 0.000 1.234 171 A CB -0.575 18.441 19.000 0.026 0.000 1.076 171 A HN 0.863 nan 8.150 nan 0.000 0.653 172 E N -0.408 119.569 120.200 -0.372 0.000 2.210 172 E HA 0.469 4.817 4.350 -0.004 0.000 0.266 172 E C -1.798 174.541 176.600 -0.436 0.000 0.883 172 E CA -0.447 55.832 56.400 -0.202 0.000 0.761 172 E CB 1.652 31.334 29.700 -0.030 0.000 1.156 172 E HN 0.482 nan 8.360 nan 0.000 0.412 173 Y N 3.045 123.169 120.300 -0.294 0.000 2.646 173 Y HA 0.251 4.799 4.550 -0.003 0.000 0.334 173 Y C -2.017 173.727 175.900 -0.260 0.000 1.004 173 Y CA -1.821 55.940 58.100 -0.565 0.000 1.301 173 Y CB 0.872 38.916 38.460 -0.693 0.000 1.093 173 Y HN 0.423 nan 8.280 nan 0.000 0.530 174 P HA 0.321 nan 4.420 nan 0.000 0.282 174 P C -0.658 176.615 177.300 -0.046 0.000 1.287 174 P CA -0.530 62.558 63.100 -0.019 0.000 0.792 174 P CB 1.351 33.128 31.700 0.128 0.000 1.163 175 T N 1.343 115.887 114.554 -0.016 0.000 2.758 175 T HA 0.389 4.736 4.350 -0.004 0.000 0.285 175 T C -2.351 172.366 174.700 0.027 0.000 0.981 175 T CA -1.277 60.831 62.100 0.013 0.000 0.965 175 T CB 0.478 69.372 68.868 0.043 0.000 0.927 175 T HN 0.287 nan 8.240 nan 0.000 0.448 176 P HA 0.134 nan 4.420 nan 0.000 0.267 176 P C 0.304 177.598 177.300 -0.009 0.000 1.200 176 P CA -0.158 62.883 63.100 -0.098 0.000 0.772 176 P CB 0.612 32.072 31.700 -0.401 0.000 0.855 177 D N 1.227 121.625 120.400 -0.002 0.000 2.103 177 D HA -0.193 4.444 4.640 -0.004 0.000 0.190 177 D C 1.313 177.655 176.300 0.070 0.000 0.997 177 D CA 1.458 55.486 54.000 0.046 0.000 0.833 177 D CB -0.865 39.954 40.800 0.032 0.000 0.961 177 D HN 0.486 nan 8.370 nan 0.000 0.447 178 D N -1.013 119.408 120.400 0.034 0.000 2.407 178 D HA -0.206 4.432 4.640 -0.004 0.000 0.197 178 D C 0.867 177.365 176.300 0.330 0.000 1.024 178 D CA 1.315 55.382 54.000 0.112 0.000 0.924 178 D CB 0.008 40.779 40.800 -0.048 0.000 0.888 178 D HN 0.532 nan 8.370 nan 0.000 0.456 179 H N -2.247 116.849 119.070 0.044 0.000 3.052 179 H HA 0.225 4.779 4.556 -0.004 0.000 0.257 179 H C 1.334 176.727 175.328 0.108 0.000 1.193 179 H CA -0.246 55.831 56.048 0.049 0.000 1.072 179 H CB 0.719 30.499 29.762 0.029 0.000 1.685 179 H HN 0.071 nan 8.280 nan 0.000 0.630 180 L N -0.191 121.178 121.223 0.244 0.000 2.217 180 L HA -0.096 4.241 4.340 -0.004 0.000 0.211 180 L C 0.763 177.834 176.870 0.335 0.000 1.107 180 L CA 0.960 55.954 54.840 0.256 0.000 0.783 180 L CB -0.400 41.778 42.059 0.198 0.000 0.919 180 L HN 0.528 nan 8.230 nan 0.000 0.442 181 H N -0.014 119.119 119.070 0.104 0.000 2.592 181 H HA -0.186 4.368 4.556 -0.003 0.000 0.323 181 H C 0.961 176.207 175.328 -0.136 0.000 1.117 181 H CA -0.436 55.623 56.048 0.017 0.000 1.120 181 H CB -0.710 29.088 29.762 0.061 0.000 1.561 181 H HN 0.309 nan 8.280 nan 0.000 0.409 182 L N 0.789 121.955 121.223 -0.096 0.000 2.313 182 L HA -0.021 4.317 4.340 -0.004 0.000 0.214 182 L C 2.733 179.373 176.870 -0.383 0.000 1.119 182 L CA 0.810 55.465 54.840 -0.310 0.000 0.809 182 L CB -0.289 41.647 42.059 -0.206 0.000 0.933 182 L HN 0.580 nan 8.230 nan 0.000 0.449 183 A N 0.465 123.126 122.820 -0.266 0.000 2.032 183 A HA -0.277 4.041 4.320 -0.004 0.000 0.221 183 A C 2.382 179.714 177.584 -0.420 0.000 1.165 183 A CA 1.787 53.677 52.037 -0.245 0.000 0.645 183 A CB -0.623 18.321 19.000 -0.093 0.000 0.807 183 A HN 0.396 nan 8.150 nan 0.000 0.453 184 R N -0.227 119.798 120.500 -0.790 0.000 2.189 184 R HA -0.003 4.335 4.340 -0.004 0.000 0.223 184 R C 1.637 177.632 176.300 -0.508 0.000 1.092 184 R CA 1.082 56.706 56.100 -0.792 0.000 0.989 184 R CB -0.413 29.204 30.300 -1.137 0.000 0.876 184 R HN 0.612 nan 8.270 nan 0.000 0.457 185 I N 0.634 120.914 120.570 -0.483 0.000 2.286 185 I HA -0.301 3.867 4.170 -0.004 0.000 0.248 185 I C 2.399 178.418 176.117 -0.165 0.000 1.115 185 I CA 1.433 62.580 61.300 -0.255 0.000 1.392 185 I CB -0.265 37.608 38.000 -0.212 0.000 1.065 185 I HN 0.199 nan 8.210 nan 0.000 0.418 186 K N 0.697 120.995 120.400 -0.170 0.000 2.103 186 K HA -0.109 4.209 4.320 -0.004 0.000 0.204 186 K C 2.039 178.576 176.600 -0.105 0.000 1.052 186 K CA 1.460 57.679 56.287 -0.113 0.000 0.945 186 K CB -0.027 32.412 32.500 -0.100 0.000 0.722 186 K HN 0.110 nan 8.250 nan 0.000 0.443 187 T N 1.639 116.110 114.554 -0.138 0.000 2.684 187 T HA -0.109 4.239 4.350 -0.004 0.000 0.267 187 T C 1.654 176.309 174.700 -0.076 0.000 1.036 187 T CA 1.421 63.455 62.100 -0.111 0.000 1.148 187 T CB -0.121 68.669 68.868 -0.129 0.000 0.863 187 T HN 0.155 nan 8.240 nan 0.000 0.436 188 L N 0.518 121.711 121.223 -0.050 0.000 2.056 188 L HA -0.054 4.284 4.340 -0.004 0.000 0.207 188 L C 2.853 179.768 176.870 0.076 0.000 1.078 188 L CA 1.334 56.214 54.840 0.067 0.000 0.749 188 L CB -0.509 41.590 42.059 0.067 0.000 0.901 188 L HN 0.207 nan 8.230 nan 0.000 0.433 189 R N 0.269 120.771 120.500 0.002 0.000 2.091 189 R HA -0.218 4.120 4.340 -0.004 0.000 0.238 189 R C 2.173 178.464 176.300 -0.016 0.000 1.136 189 R CA 1.709 57.809 56.100 0.000 0.000 0.959 189 R CB -0.122 30.159 30.300 -0.031 0.000 0.856 189 R HN 0.435 nan 8.270 nan 0.000 0.437 190 Q N -0.333 119.435 119.800 -0.053 0.000 2.172 190 Q HA -0.154 4.183 4.340 -0.004 0.000 0.200 190 Q C 2.098 178.017 176.000 -0.134 0.000 0.964 190 Q CA 1.326 57.083 55.803 -0.076 0.000 0.855 190 Q CB 0.138 28.831 28.738 -0.076 0.000 0.918 190 Q HN 0.380 nan 8.270 nan 0.000 0.444 191 Q N -0.555 119.111 119.800 -0.223 0.000 2.167 191 Q HA -0.102 4.236 4.340 -0.004 0.000 0.202 191 Q C -0.505 175.112 176.000 -0.637 0.000 0.970 191 Q CA 1.099 56.592 55.803 -0.518 0.000 0.855 191 Q CB 0.411 28.684 28.738 -0.774 0.000 0.911 191 Q HN 0.280 nan 8.270 nan 0.000 0.438 192 Y N -0.792 119.504 120.300 -0.007 0.000 2.488 192 Y HA 0.595 5.143 4.550 -0.004 0.000 0.330 192 Y C -0.627 175.269 175.900 -0.007 0.000 1.013 192 Y CA -1.155 56.946 58.100 0.002 0.000 1.304 192 Y CB 0.726 39.193 38.460 0.011 0.000 1.098 192 Y HN -0.074 nan 8.280 nan 0.000 0.498 193 A N 1.200 124.081 122.820 0.101 0.000 2.316 193 A HA 0.622 4.940 4.320 -0.004 0.000 0.284 193 A C 1.165 178.782 177.584 0.056 0.000 1.115 193 A CA 0.006 52.076 52.037 0.054 0.000 0.812 193 A CB 0.069 19.081 19.000 0.021 0.000 1.064 193 A HN 1.500 nan 8.150 nan 0.000 0.489 194 G N 0.025 108.844 108.800 0.032 0.000 2.273 194 G HA2 -0.036 3.921 3.960 -0.004 0.000 0.280 194 G HA3 -0.036 3.921 3.960 -0.004 0.000 0.280 194 G C -0.149 174.765 174.900 0.023 0.000 1.047 194 G CA 0.402 45.515 45.100 0.022 0.000 0.869 194 G HN 1.469 nan 8.290 nan 0.000 0.502 195 V N -0.215 119.715 119.914 0.028 0.000 2.623 195 V HA 0.472 4.590 4.120 -0.004 0.000 0.304 195 V C 0.782 176.867 176.094 -0.014 0.000 1.054 195 V CA -1.163 61.142 62.300 0.007 0.000 0.882 195 V CB 1.810 33.642 31.823 0.016 0.000 1.002 195 V HN 0.499 nan 8.190 nan 0.000 0.424 196 R N 3.924 124.399 120.500 -0.042 0.000 2.570 196 R HA 0.268 4.606 4.340 -0.004 0.000 0.277 196 R C -0.689 175.560 176.300 -0.086 0.000 1.039 196 R CA 0.096 56.154 56.100 -0.071 0.000 1.065 196 R CB 0.304 30.549 30.300 -0.091 0.000 0.964 196 R HN 0.486 nan 8.270 nan 0.000 0.428 197 I N 2.882 123.388 120.570 -0.105 0.000 2.441 197 I HA 0.462 4.629 4.170 -0.004 0.000 0.295 197 I C 0.816 176.812 176.117 -0.202 0.000 0.994 197 I CA -0.116 61.116 61.300 -0.112 0.000 1.144 197 I CB 1.340 39.297 38.000 -0.071 0.000 1.314 197 I HN 0.821 nan 8.210 nan 0.000 0.445 198 G N 4.859 113.541 108.800 -0.197 0.000 3.022 198 G HA2 0.576 4.533 3.960 -0.004 0.000 0.284 198 G HA3 0.576 4.533 3.960 -0.004 0.000 0.284 198 G C -2.148 172.687 174.900 -0.108 0.000 1.375 198 G CA -0.489 44.418 45.100 -0.321 0.000 0.902 198 G HN 0.467 nan 8.290 nan 0.000 0.538 199 Y N 0.787 120.914 120.300 -0.289 0.000 2.361 199 Y HA 0.545 5.093 4.550 -0.004 0.000 0.328 199 Y C -0.347 175.530 175.900 -0.039 0.000 1.044 199 Y CA -0.894 57.166 58.100 -0.068 0.000 1.085 199 Y CB 1.849 40.369 38.460 0.099 0.000 1.194 199 Y HN 0.741 nan 8.280 nan 0.000 0.438 200 S N 4.449 119.971 115.700 -0.296 0.000 2.503 200 S HA 0.722 5.189 4.470 -0.004 0.000 0.301 200 S C -0.971 173.171 174.600 -0.763 0.000 1.087 200 S CA -0.430 57.494 58.200 -0.460 0.000 1.042 200 S CB 2.104 65.149 63.200 -0.258 0.000 1.043 200 S HN 0.699 nan 8.310 nan 0.000 0.489 201 T N 1.405 115.477 114.554 -0.803 0.000 2.900 201 T HA 0.551 4.899 4.350 -0.004 0.000 0.295 201 T C -1.081 173.149 174.700 -0.783 0.000 1.044 201 T CA -0.511 61.108 62.100 -0.802 0.000 0.995 201 T CB 1.045 69.455 68.868 -0.762 0.000 1.072 201 T HN 0.865 nan 8.240 nan 0.000 0.473 202 H N 1.052 119.991 119.070 -0.218 0.000 2.665 202 H HA 0.241 4.794 4.556 -0.004 0.000 0.248 202 H C 1.575 176.842 175.328 -0.101 0.000 1.175 202 H CA -0.230 55.684 56.048 -0.224 0.000 0.952 202 H CB 0.674 30.107 29.762 -0.549 0.000 1.883 202 H HN 0.679 nan 8.280 nan 0.000 0.623 203 E N 0.682 120.888 120.200 0.009 0.000 2.107 203 E HA -0.158 4.190 4.350 -0.004 0.000 0.191 203 E C 0.545 177.179 176.600 0.057 0.000 0.982 203 E CA 0.764 57.200 56.400 0.060 0.000 0.809 203 E CB 0.057 29.820 29.700 0.105 0.000 0.756 203 E HN 0.368 nan 8.360 nan 0.000 0.459 204 D N 3.451 123.867 120.400 0.026 0.000 2.385 204 D HA 0.065 4.703 4.640 -0.004 0.000 0.260 204 D C -1.892 174.426 176.300 0.031 0.000 1.326 204 D CA -1.569 52.437 54.000 0.009 0.000 1.023 204 D CB 0.734 41.493 40.800 -0.067 0.000 1.083 204 D HN 0.086 nan 8.370 nan 0.000 0.517 205 P HA 0.097 nan 4.420 nan 0.000 0.277 205 P C -0.629 176.690 177.300 0.032 0.000 1.271 205 P CA -0.515 62.604 63.100 0.032 0.000 0.795 205 P CB 0.406 32.127 31.700 0.035 0.000 1.101 206 D N 0.249 120.669 120.400 0.033 0.000 2.422 206 D HA 0.054 4.692 4.640 -0.004 0.000 0.263 206 D C 0.352 176.694 176.300 0.071 0.000 1.334 206 D CA 0.442 54.470 54.000 0.048 0.000 1.105 206 D CB -0.882 39.948 40.800 0.050 0.000 1.107 206 D HN 0.191 nan 8.370 nan 0.000 0.522 210 P HA -0.010 nan 4.420 nan 0.000 0.216 210 P C 1.204 178.630 177.300 0.210 0.000 1.153 210 P CA 0.878 64.089 63.100 0.186 0.000 0.858 210 P CB -0.019 31.856 31.700 0.291 0.000 0.789 214 A N -0.443 122.395 122.820 0.029 0.000 1.898 214 A HA 0.024 4.342 4.320 -0.004 0.000 0.214 214 A C 2.033 179.718 177.584 0.168 0.000 1.183 214 A CA 1.924 54.016 52.037 0.091 0.000 0.622 214 A CB -0.514 18.669 19.000 0.306 0.000 0.824 214 A HN 0.080 nan 8.150 nan 0.000 0.444 215 V N 0.098 120.082 119.914 0.116 0.000 2.407 215 V HA -0.245 3.873 4.120 -0.004 0.000 0.248 215 V C 2.997 179.129 176.094 0.064 0.000 1.055 215 V CA 1.886 64.256 62.300 0.118 0.000 1.049 215 V CB -1.098 30.701 31.823 -0.040 0.000 0.662 215 V HN 0.592 nan 8.190 nan 0.000 0.455 216 A N -1.055 121.780 122.820 0.025 0.000 2.015 216 A HA -0.240 4.078 4.320 -0.004 0.000 0.219 216 A C 2.112 179.697 177.584 0.001 0.000 1.163 216 A CA 1.643 53.685 52.037 0.008 0.000 0.646 216 A CB -0.394 18.606 19.000 -0.001 0.000 0.806 216 A HN 0.572 nan 8.150 nan 0.000 0.448 217 Q N -1.411 118.387 119.800 -0.003 0.000 2.403 217 Q HA 0.298 4.635 4.340 -0.004 0.000 0.203 217 Q C 0.843 176.827 176.000 -0.026 0.000 0.932 217 Q CA 0.552 56.338 55.803 -0.029 0.000 0.945 217 Q CB -0.044 28.655 28.738 -0.064 0.000 1.045 217 Q HN 0.834 nan 8.270 nan 0.000 0.511 218 G N -0.404 108.395 108.800 -0.001 0.000 2.132 218 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.228 218 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.228 218 G C 0.010 174.885 174.900 -0.043 0.000 1.000 218 G CA 0.019 45.112 45.100 -0.013 0.000 0.693 218 G HN 0.530 nan 8.290 nan 0.000 0.515 219 A N -0.868 121.929 122.820 -0.038 0.000 2.340 219 A HA 0.805 5.123 4.320 -0.004 0.000 0.268 219 A C 1.125 178.516 177.584 -0.322 0.000 1.100 219 A CA 1.088 53.001 52.037 -0.207 0.000 0.803 219 A CB 0.903 19.758 19.000 -0.243 0.000 1.043 219 A HN 0.705 nan 8.150 nan 0.000 0.488 220 T N 0.314 114.519 114.554 -0.582 0.000 3.087 220 T HA 0.324 4.672 4.350 -0.004 0.000 0.283 220 T C -0.438 173.883 174.700 -0.632 0.000 0.956 220 T CA 0.305 62.155 62.100 -0.417 0.000 0.894 220 T CB 0.136 68.870 68.868 -0.224 0.000 1.160 220 T HN 0.427 nan 8.240 nan 0.000 0.532 221 V N 1.795 121.064 119.914 -1.076 0.000 2.808 221 V HA 0.639 4.757 4.120 -0.004 0.000 0.308 221 V C -1.731 173.693 176.094 -1.116 0.000 1.099 221 V CA -1.000 60.812 62.300 -0.813 0.000 0.920 221 V CB 2.187 33.735 31.823 -0.458 0.000 1.014 221 V HN 0.245 nan 8.190 nan 0.000 0.425 222 F N 1.946 121.654 119.950 -0.404 0.000 2.573 222 F HA 0.577 5.101 4.527 -0.004 0.000 0.316 222 F C -0.124 175.649 175.800 -0.045 0.000 1.148 222 F CA -0.462 57.399 58.000 -0.233 0.000 0.940 222 F CB 2.038 40.750 39.000 -0.480 0.000 1.214 222 F HN 0.480 nan 8.300 nan 0.000 0.448 223 E N 3.112 123.364 120.200 0.087 0.000 2.210 223 E HA 0.587 4.935 4.350 -0.004 0.000 0.266 223 E C -1.518 174.992 176.600 -0.151 0.000 0.883 223 E CA -0.930 55.440 56.400 -0.050 0.000 0.761 223 E CB 2.026 31.639 29.700 -0.147 0.000 1.156 223 E HN 0.570 nan 8.360 nan 0.000 0.412 224 K N 2.655 122.912 120.400 -0.238 0.000 2.498 224 K HA 0.281 4.599 4.320 -0.004 0.000 0.254 224 K C -1.359 175.138 176.600 -0.172 0.000 0.933 224 K CA -0.572 55.489 56.287 -0.375 0.000 0.806 224 K CB 1.146 33.060 32.500 -0.978 0.000 1.301 224 K HN 0.512 nan 8.250 nan 0.000 0.432 225 H N 1.646 120.613 119.070 -0.173 0.000 2.732 225 H HA 0.293 4.846 4.556 -0.004 0.000 0.351 225 H C -0.061 175.207 175.328 -0.101 0.000 1.090 225 H CA 0.156 56.172 56.048 -0.054 0.000 1.431 225 H CB 1.106 30.920 29.762 0.087 0.000 1.447 225 H HN 0.453 nan 8.280 nan 0.000 0.582 226 V N 0.262 120.177 119.914 0.002 0.000 3.102 226 V HA 0.953 5.071 4.120 -0.004 0.000 0.312 226 V C 0.036 176.127 176.094 -0.004 0.000 1.135 226 V CA -0.652 61.628 62.300 -0.034 0.000 1.022 226 V CB 2.055 33.825 31.823 -0.089 0.000 1.056 226 V HN 0.932 nan 8.190 nan 0.000 0.436 227 G N 0.818 109.611 108.800 -0.013 0.000 2.547 227 G HA2 0.584 4.542 3.960 -0.004 0.000 0.291 227 G HA3 0.584 4.542 3.960 -0.004 0.000 0.291 227 G C -2.310 172.595 174.900 0.008 0.000 1.471 227 G CA -0.651 44.449 45.100 -0.000 0.000 0.798 227 G HN 1.424 nan 8.290 nan 0.000 0.504 228 L N 2.402 123.650 121.223 0.042 0.000 2.295 228 L HA 0.629 4.966 4.340 -0.004 0.000 0.281 228 L C -2.042 174.937 176.870 0.182 0.000 1.018 228 L CA -2.206 52.687 54.840 0.089 0.000 0.841 228 L CB 1.243 43.327 42.059 0.042 0.000 1.218 228 L HN 0.288 nan 8.230 nan 0.000 0.424 229 P HA 0.244 nan 4.420 nan 0.000 0.268 229 P C -0.763 176.618 177.300 0.134 0.000 1.208 229 P CA 0.004 63.169 63.100 0.108 0.000 0.777 229 P CB 0.818 32.554 31.700 0.061 0.000 0.875 230 T N 0.172 114.800 114.554 0.123 0.000 2.886 230 T HA 0.226 4.574 4.350 -0.004 0.000 0.330 230 T C -1.767 172.961 174.700 0.046 0.000 1.488 230 T CA -0.666 61.500 62.100 0.111 0.000 1.054 230 T CB 0.859 69.843 68.868 0.193 0.000 1.348 230 T HN 0.369 nan 8.240 nan 0.000 0.489 231 D N 3.065 123.470 120.400 0.009 0.000 2.383 231 D HA 0.303 4.941 4.640 -0.004 0.000 0.252 231 D C 0.023 176.262 176.300 -0.102 0.000 1.166 231 D CA -0.265 53.715 54.000 -0.032 0.000 0.879 231 D CB 0.285 41.069 40.800 -0.027 0.000 1.164 231 D HN 0.417 nan 8.370 nan 0.000 0.462 232 Q N 0.682 120.403 119.800 -0.132 0.000 2.459 232 Q HA -0.243 4.095 4.340 -0.004 0.000 0.322 232 Q C -1.173 174.534 176.000 -0.488 0.000 1.427 232 Q CA 0.885 56.529 55.803 -0.264 0.000 0.861 232 Q CB -2.793 25.763 28.738 -0.303 0.000 1.137 232 Q HN 0.703 nan 8.270 nan 0.000 0.394 233 Y N -2.028 118.223 120.300 -0.082 0.000 2.243 233 Y HA 0.454 5.002 4.550 -0.003 0.000 0.315 233 Y C 0.740 176.607 175.900 -0.056 0.000 1.286 233 Y CA -0.319 57.715 58.100 -0.109 0.000 1.230 233 Y CB 0.706 39.024 38.460 -0.235 0.000 1.295 233 Y HN 0.250 nan 8.280 nan 0.000 0.401 234 G N 2.037 110.919 108.800 0.137 0.000 2.563 234 G HA2 0.648 4.605 3.960 -0.004 0.000 0.283 234 G HA3 0.648 4.605 3.960 -0.004 0.000 0.283 234 G C -1.015 173.911 174.900 0.044 0.000 1.309 234 G CA -0.535 44.603 45.100 0.065 0.000 1.022 234 G HN 0.600 nan 8.290 nan 0.000 0.501 235 I N 0.022 120.596 120.570 0.006 0.000 2.769 235 I HA 0.295 4.462 4.170 -0.004 0.000 0.298 235 I C -0.378 175.693 176.117 -0.077 0.000 1.128 235 I CA -1.233 60.048 61.300 -0.032 0.000 1.031 235 I CB 2.072 40.060 38.000 -0.019 0.000 1.235 235 I HN 0.730 nan 8.210 nan 0.000 0.423 236 N N 4.881 123.485 118.700 -0.161 0.000 2.366 236 N HA 0.122 4.860 4.740 -0.004 0.000 0.277 236 N C -0.365 175.016 175.510 -0.216 0.000 1.275 236 N CA -0.569 52.342 53.050 -0.231 0.000 0.964 236 N CB 0.227 38.457 38.487 -0.429 0.000 1.167 236 N HN 0.592 nan 8.380 nan 0.000 0.568 237 N N -1.053 117.552 118.700 -0.159 0.000 2.336 237 N HA -0.058 4.680 4.740 -0.004 0.000 0.189 237 N C -0.102 175.466 175.510 0.096 0.000 1.113 237 N CA 0.275 53.328 53.050 0.005 0.000 0.858 237 N CB -0.284 38.253 38.487 0.082 0.000 0.970 237 N HN 0.682 nan 8.380 nan 0.000 0.471 238 Y N -1.497 118.803 120.300 -0.000 0.000 2.715 238 Y HA 0.572 5.120 4.550 -0.004 0.000 0.255 238 Y C -0.370 175.513 175.900 -0.029 0.000 1.139 238 Y CA -1.225 56.862 58.100 -0.021 0.000 1.151 238 Y CB -0.170 38.281 38.460 -0.015 0.000 1.201 238 Y HN -0.196 nan 8.280 nan 0.000 0.556 239 S N 1.392 117.018 115.700 -0.123 0.000 2.561 239 S HA 0.823 5.291 4.470 -0.004 0.000 0.303 239 S C -0.345 174.218 174.600 -0.063 0.000 1.110 239 S CA -0.649 57.509 58.200 -0.071 0.000 1.034 239 S CB 1.579 64.712 63.200 -0.112 0.000 1.010 239 S HN 0.539 nan 8.310 nan 0.000 0.482 240 A N 3.170 125.947 122.820 -0.072 0.000 2.309 240 A HA 0.634 4.952 4.320 -0.004 0.000 0.298 240 A C 0.337 177.889 177.584 -0.053 0.000 1.165 240 A CA -0.799 51.192 52.037 -0.077 0.000 0.821 240 A CB -0.009 18.910 19.000 -0.136 0.000 1.102 240 A HN 0.881 nan 8.150 nan 0.000 0.500 241 N N 2.219 120.902 118.700 -0.029 0.000 2.347 241 N HA 0.367 5.105 4.740 -0.004 0.000 0.253 241 N C -2.447 173.050 175.510 -0.021 0.000 1.274 241 N CA -1.516 51.525 53.050 -0.016 0.000 0.941 241 N CB -0.016 38.473 38.487 0.003 0.000 1.200 241 N HN 0.165 nan 8.380 nan 0.000 0.514 242 P HA -0.096 nan 4.420 nan 0.000 0.218 242 P C 0.462 177.766 177.300 0.007 0.000 1.148 242 P CA 1.348 64.433 63.100 -0.024 0.000 0.822 242 P CB 0.130 31.820 31.700 -0.017 0.000 0.784 243 E N -0.081 120.131 120.200 0.020 0.000 2.110 243 E HA -0.198 4.150 4.350 -0.004 0.000 0.193 243 E C 2.037 178.669 176.600 0.054 0.000 0.988 243 E CA 1.200 57.623 56.400 0.038 0.000 0.804 243 E CB -0.908 28.812 29.700 0.035 0.000 0.745 243 E HN 0.523 nan 8.360 nan 0.000 0.458 244 Q N 0.135 119.960 119.800 0.042 0.000 2.398 244 Q HA 0.079 4.417 4.340 -0.004 0.000 0.204 244 Q C 1.965 178.026 176.000 0.101 0.000 0.932 244 Q CA 0.688 56.528 55.803 0.062 0.000 0.916 244 Q CB 0.089 28.848 28.738 0.035 0.000 1.024 244 Q HN 0.133 nan 8.270 nan 0.000 0.504 245 V N 1.754 121.713 119.914 0.075 0.000 2.307 245 V HA -0.248 3.870 4.120 -0.004 0.000 0.245 245 V C 2.523 178.725 176.094 0.181 0.000 1.045 245 V CA 2.171 64.562 62.300 0.152 0.000 1.024 245 V CB -0.654 31.187 31.823 0.030 0.000 0.651 245 V HN 0.340 nan 8.190 nan 0.000 0.449 246 R N 0.098 120.667 120.500 0.115 0.000 2.091 246 R HA -0.171 4.166 4.340 -0.004 0.000 0.238 246 R C 2.511 178.899 176.300 0.146 0.000 1.136 246 R CA 1.686 57.872 56.100 0.144 0.000 0.959 246 R CB -0.207 30.194 30.300 0.168 0.000 0.856 246 R HN 0.428 nan 8.270 nan 0.000 0.437 247 R N -0.998 119.592 120.500 0.150 0.000 2.073 247 R HA -0.189 4.149 4.340 -0.004 0.000 0.234 247 R C 1.972 178.365 176.300 0.155 0.000 1.134 247 R CA 1.640 57.829 56.100 0.148 0.000 0.952 247 R CB -0.583 29.797 30.300 0.132 0.000 0.850 247 R HN 0.336 nan 8.270 nan 0.000 0.433 248 W N 1.619 122.902 121.300 -0.028 0.000 2.305 248 W HA -0.201 4.457 4.660 -0.003 0.000 0.308 248 W C 1.514 177.936 176.519 -0.161 0.000 1.226 248 W CA 1.560 58.874 57.345 -0.052 0.000 1.253 248 W CB -0.350 29.102 29.460 -0.014 0.000 1.146 248 W HN 0.015 nan 8.180 nan 0.000 0.507 249 L N -0.200 120.829 121.223 -0.323 0.000 2.240 249 L HA -0.015 4.323 4.340 -0.004 0.000 0.211 249 L C 2.579 179.101 176.870 -0.581 0.000 1.106 249 L CA 0.880 55.223 54.840 -0.828 0.000 0.793 249 L CB -1.325 39.960 42.059 -1.290 0.000 0.927 249 L HN 0.008 nan 8.230 nan 0.000 0.446 250 A N 0.383 123.106 122.820 -0.162 0.000 1.969 250 A HA -0.076 4.241 4.320 -0.004 0.000 0.218 250 A C 2.530 180.172 177.584 0.097 0.000 1.169 250 A CA 1.565 53.731 52.037 0.215 0.000 0.635 250 A CB -0.421 18.735 19.000 0.259 0.000 0.810 250 A HN 0.370 nan 8.150 nan 0.000 0.445 251 A N -0.169 122.643 122.820 -0.014 0.000 1.897 251 A HA 0.272 4.590 4.320 -0.004 0.000 0.215 251 A C 2.486 180.022 177.584 -0.080 0.000 1.181 251 A CA 1.739 53.763 52.037 -0.023 0.000 0.620 251 A CB -0.940 18.048 19.000 -0.020 0.000 0.821 251 A HN 0.938 nan 8.150 nan 0.000 0.443 252 A N 0.050 122.739 122.820 -0.218 0.000 1.873 252 A HA 0.182 4.500 4.320 -0.004 0.000 0.215 252 A C 2.517 180.085 177.584 -0.026 0.000 1.186 252 A CA 2.048 53.935 52.037 -0.249 0.000 0.616 252 A CB -1.130 17.570 19.000 -0.501 0.000 0.823 252 A HN 1.073 nan 8.150 nan 0.000 0.442 253 A N -0.120 122.780 122.820 0.133 0.000 1.903 253 A HA -0.275 4.043 4.320 -0.004 0.000 0.219 253 A C 2.273 179.956 177.584 0.166 0.000 1.191 253 A CA 2.168 54.386 52.037 0.302 0.000 0.638 253 A CB -0.592 18.680 19.000 0.454 0.000 0.823 253 A HN 0.573 nan 8.150 nan 0.000 0.451 254 R N -0.654 119.915 120.500 0.113 0.000 2.073 254 R HA -0.100 4.237 4.340 -0.004 0.000 0.234 254 R C 2.357 178.687 176.300 0.049 0.000 1.134 254 R CA 1.512 57.656 56.100 0.074 0.000 0.952 254 R CB -0.445 29.892 30.300 0.062 0.000 0.850 254 R HN 0.463 nan 8.270 nan 0.000 0.433 255 A N 0.808 123.643 122.820 0.026 0.000 1.972 255 A HA -0.132 4.186 4.320 -0.004 0.000 0.219 255 A C 2.156 179.753 177.584 0.023 0.000 1.169 255 A CA 1.214 53.257 52.037 0.010 0.000 0.635 255 A CB -0.466 18.518 19.000 -0.026 0.000 0.810 255 A HN 0.346 nan 8.150 nan 0.000 0.446 256 L N -0.725 120.524 121.223 0.043 0.000 2.093 256 L HA -0.019 4.319 4.340 -0.004 0.000 0.208 256 L C 2.011 178.915 176.870 0.058 0.000 1.085 256 L CA 0.431 55.308 54.840 0.061 0.000 0.755 256 L CB -0.712 41.413 42.059 0.110 0.000 0.904 256 L HN 0.435 nan 8.230 nan 0.000 0.435 260 G N 1.215 110.031 108.800 0.026 0.000 2.622 260 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.272 260 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.272 260 G C -0.603 174.312 174.900 0.025 0.000 1.308 260 G CA 0.462 45.577 45.100 0.025 0.000 0.919 260 G HN 0.271 nan 8.290 nan 0.000 0.565 261 D N 0.152 120.564 120.400 0.021 0.000 2.280 261 D HA 0.547 5.185 4.640 -0.004 0.000 0.236 261 D C 1.412 177.720 176.300 0.015 0.000 1.082 261 D CA 0.682 54.693 54.000 0.019 0.000 0.834 261 D CB 0.772 41.584 40.800 0.019 0.000 1.100 261 D HN 0.770 nan 8.370 nan 0.000 0.486 262 G N 3.043 111.851 108.800 0.013 0.000 2.559 262 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.216 262 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.216 262 G C 1.237 176.141 174.900 0.007 0.000 1.126 262 G CA 0.304 45.409 45.100 0.009 0.000 0.778 262 G HN 0.508 nan 8.290 nan 0.000 0.543 263 E N 0.552 120.757 120.200 0.009 0.000 2.072 263 E HA -0.044 4.304 4.350 -0.004 0.000 0.191 263 E C 0.289 176.893 176.600 0.007 0.000 0.985 263 E CA 0.270 56.675 56.400 0.007 0.000 0.801 263 E CB -0.042 29.663 29.700 0.009 0.000 0.750 263 E HN 0.205 nan 8.360 nan 0.000 0.452 264 D N 1.399 121.804 120.400 0.009 0.000 2.455 264 D HA -0.068 4.570 4.640 -0.004 0.000 0.265 264 D C 0.083 176.387 176.300 0.008 0.000 1.284 264 D CA 0.397 54.402 54.000 0.009 0.000 0.944 264 D CB 0.487 41.293 40.800 0.010 0.000 1.121 264 D HN 0.179 nan 8.370 nan 0.000 0.525 265 D N 1.771 122.175 120.400 0.007 0.000 2.249 265 D HA -0.021 4.616 4.640 -0.004 0.000 0.205 265 D C 0.841 177.146 176.300 0.008 0.000 0.962 265 D CA 0.156 54.160 54.000 0.007 0.000 0.860 265 D CB 0.079 40.883 40.800 0.006 0.000 0.955 265 D HN 0.423 nan 8.370 nan 0.000 0.505 266 A N 1.442 124.266 122.820 0.008 0.000 2.632 266 A HA 0.049 4.366 4.320 -0.004 0.000 0.229 266 A C 0.128 177.717 177.584 0.009 0.000 1.047 266 A CA 0.366 52.408 52.037 0.008 0.000 0.754 266 A CB 0.449 19.454 19.000 0.008 0.000 0.969 266 A HN 0.087 nan 8.150 nan 0.000 0.509 267 V N 2.873 122.793 119.914 0.009 0.000 2.540 267 V HA 0.518 4.636 4.120 -0.004 0.000 0.302 267 V C 0.640 176.740 176.094 0.010 0.000 1.035 267 V CA -0.056 62.250 62.300 0.010 0.000 0.873 267 V CB 1.874 33.703 31.823 0.010 0.000 0.992 267 V HN 1.219 nan 8.190 nan 0.000 0.428 268 S N 3.432 119.138 115.700 0.010 0.000 2.584 268 S HA 0.145 4.612 4.470 -0.004 0.000 0.270 268 S C 0.953 175.559 174.600 0.010 0.000 1.346 268 S CA 0.139 58.345 58.200 0.010 0.000 1.018 268 S CB 1.253 64.459 63.200 0.011 0.000 0.899 268 S HN 0.949 nan 8.310 nan 0.000 0.542 269 E N 1.750 121.956 120.200 0.010 0.000 2.170 269 E HA 0.020 4.368 4.350 -0.004 0.000 0.191 269 E C 1.882 178.489 176.600 0.011 0.000 0.981 269 E CA 1.289 57.695 56.400 0.010 0.000 0.830 269 E CB -0.528 29.177 29.700 0.008 0.000 0.775 269 E HN 0.730 nan 8.360 nan 0.000 0.470 270 T N 0.775 115.336 114.554 0.011 0.000 2.569 270 T HA -0.182 4.165 4.350 -0.004 0.000 0.263 270 T C 1.466 176.175 174.700 0.015 0.000 1.074 270 T CA 1.648 63.755 62.100 0.013 0.000 1.176 270 T CB -0.327 68.549 68.868 0.013 0.000 0.863 270 T HN 0.282 nan 8.240 nan 0.000 0.410 271 E N 0.479 120.688 120.200 0.015 0.000 2.136 271 E HA -0.257 4.091 4.350 -0.004 0.000 0.208 271 E C 2.537 179.148 176.600 0.018 0.000 1.035 271 E CA 1.307 57.716 56.400 0.016 0.000 0.838 271 E CB -0.128 29.581 29.700 0.014 0.000 0.748 271 E HN 0.376 nan 8.360 nan 0.000 0.459 272 Q N -0.610 119.200 119.800 0.016 0.000 2.079 272 Q HA -0.083 4.255 4.340 -0.004 0.000 0.200 272 Q C 2.036 178.048 176.000 0.019 0.000 0.974 272 Q CA 1.397 57.210 55.803 0.017 0.000 0.840 272 Q CB -0.240 28.506 28.738 0.014 0.000 0.898 272 Q HN 0.290 nan 8.270 nan 0.000 0.430 273 A N -0.003 122.828 122.820 0.018 0.000 1.898 273 A HA -0.067 4.251 4.320 -0.004 0.000 0.214 273 A C 2.450 180.050 177.584 0.027 0.000 1.183 273 A CA 1.336 53.384 52.037 0.019 0.000 0.622 273 A CB -0.461 18.548 19.000 0.014 0.000 0.824 273 A HN 0.295 nan 8.150 nan 0.000 0.444 274 S N 0.258 115.975 115.700 0.028 0.000 2.369 274 S HA -0.217 4.250 4.470 -0.004 0.000 0.225 274 S C 1.857 176.484 174.600 0.045 0.000 1.043 274 S CA 1.841 60.063 58.200 0.036 0.000 1.074 274 S CB -0.613 62.605 63.200 0.029 0.000 0.962 274 S HN 0.499 nan 8.310 nan 0.000 0.433 275 L N 0.751 121.997 121.223 0.037 0.000 2.042 275 L HA -0.134 4.204 4.340 -0.004 0.000 0.210 275 L C 2.730 179.632 176.870 0.052 0.000 1.076 275 L CA 1.396 56.260 54.840 0.040 0.000 0.749 275 L CB -0.415 41.662 42.059 0.029 0.000 0.893 275 L HN 0.266 nan 8.230 nan 0.000 0.432 276 R N 0.253 120.781 120.500 0.046 0.000 2.096 276 R HA -0.163 4.175 4.340 -0.004 0.000 0.235 276 R C 2.380 178.727 176.300 0.078 0.000 1.127 276 R CA 1.573 57.703 56.100 0.051 0.000 0.968 276 R CB -0.163 30.155 30.300 0.030 0.000 0.861 276 R HN 0.430 nan 8.270 nan 0.000 0.440 277 S N -0.524 115.223 115.700 0.079 0.000 2.595 277 S HA -0.032 4.436 4.470 -0.004 0.000 0.235 277 S C 1.362 176.098 174.600 0.228 0.000 0.974 277 S CA 0.589 58.849 58.200 0.101 0.000 0.942 277 S CB 0.046 63.290 63.200 0.073 0.000 0.766 277 S HN 0.380 nan 8.310 nan 0.000 0.536 278 L N -0.346 121.010 121.223 0.222 0.000 2.966 278 L HA 0.378 4.716 4.340 -0.004 0.000 0.262 278 L C 0.983 177.996 176.870 0.238 0.000 1.165 278 L CA -0.366 54.633 54.840 0.264 0.000 0.978 278 L CB 0.314 42.437 42.059 0.105 0.000 1.337 278 L HN 0.052 nan 8.230 nan 0.000 0.563 279 R N 0.563 121.191 120.500 0.213 0.000 2.637 279 R HA 0.357 4.695 4.340 -0.004 0.000 0.269 279 R C -0.062 176.377 176.300 0.232 0.000 1.089 279 R CA -0.590 55.605 56.100 0.157 0.000 1.177 279 R CB 0.750 31.106 30.300 0.094 0.000 1.091 279 R HN -0.009 nan 8.270 nan 0.000 0.540 280 R N 0.084 120.681 120.500 0.161 0.000 2.221 280 R HA 0.210 4.548 4.340 -0.004 0.000 0.327 280 R C -0.034 176.374 176.300 0.180 0.000 1.033 280 R CA -0.036 56.191 56.100 0.211 0.000 0.887 280 R CB 1.374 31.754 30.300 0.132 0.000 1.057 280 R HN 0.768 nan 8.270 nan 0.000 0.455 281 G N 1.580 110.517 108.800 0.229 0.000 2.504 281 G HA2 0.373 4.330 3.960 -0.004 0.000 0.288 281 G HA3 0.373 4.330 3.960 -0.004 0.000 0.288 281 G C -0.823 174.135 174.900 0.096 0.000 1.182 281 G CA -0.489 44.642 45.100 0.052 0.000 0.894 281 G HN 0.396 nan 8.290 nan 0.000 0.521 282 V N 0.862 120.708 119.914 -0.113 0.000 2.370 282 V HA 0.467 4.585 4.120 -0.004 0.000 0.279 282 V C -0.759 175.139 176.094 -0.326 0.000 1.029 282 V CA -0.329 61.928 62.300 -0.070 0.000 0.870 282 V CB 0.532 32.312 31.823 -0.071 0.000 0.984 282 V HN 0.494 nan 8.190 nan 0.000 0.451 283 F N 2.294 122.151 119.950 -0.156 0.000 2.522 283 F HA 0.750 5.275 4.527 -0.003 0.000 0.324 283 F C 0.653 176.349 175.800 -0.173 0.000 1.077 283 F CA -0.780 57.140 58.000 -0.133 0.000 0.944 283 F CB 1.642 40.579 39.000 -0.106 0.000 1.175 283 F HN 0.539 nan 8.300 nan 0.000 0.468 284 A N 0.676 123.529 122.820 0.056 0.000 2.440 284 A HA 0.401 4.719 4.320 -0.004 0.000 0.251 284 A C 0.887 178.476 177.584 0.008 0.000 1.089 284 A CA 0.187 52.226 52.037 0.002 0.000 0.779 284 A CB -0.005 18.998 19.000 0.006 0.000 1.022 284 A HN 0.929 nan 8.150 nan 0.000 0.492 285 T N -0.759 113.773 114.554 -0.037 0.000 3.069 285 T HA 0.333 4.681 4.350 -0.004 0.000 0.252 285 T C 0.467 175.150 174.700 -0.028 0.000 1.053 285 T CA 0.213 62.286 62.100 -0.045 0.000 0.964 285 T CB -0.210 68.613 68.868 -0.076 0.000 1.005 285 T HN 0.834 nan 8.240 nan 0.000 0.532 286 R N 0.870 121.361 120.500 -0.016 0.000 2.604 286 R HA 0.447 4.785 4.340 -0.004 0.000 0.261 286 R C -3.452 172.849 176.300 0.001 0.000 1.080 286 R CA -1.532 54.563 56.100 -0.008 0.000 0.917 286 R CB 1.222 31.517 30.300 -0.009 0.000 1.252 286 R HN -0.074 nan 8.270 nan 0.000 0.456 287 P HA 0.068 nan 4.420 nan 0.000 0.268 287 P C -1.032 176.276 177.300 0.013 0.000 1.205 287 P CA -0.314 62.791 63.100 0.008 0.000 0.771 287 P CB 0.837 32.542 31.700 0.008 0.000 0.858 288 V N 2.824 122.748 119.914 0.017 0.000 2.378 288 V HA 0.544 4.661 4.120 -0.004 0.000 0.288 288 V C 0.549 176.658 176.094 0.025 0.000 1.016 288 V CA -0.852 61.464 62.300 0.026 0.000 0.840 288 V CB 1.135 32.978 31.823 0.033 0.000 0.994 288 V HN 0.704 nan 8.190 nan 0.000 0.431 289 A N 4.029 126.865 122.820 0.026 0.000 2.346 289 A HA 0.790 5.108 4.320 -0.004 0.000 0.252 289 A C 0.807 178.408 177.584 0.028 0.000 1.089 289 A CA 0.221 52.272 52.037 0.024 0.000 0.797 289 A CB 0.367 19.380 19.000 0.022 0.000 1.047 289 A HN 1.430 nan 8.150 nan 0.000 0.494 290 A N -0.435 122.400 122.820 0.024 0.000 2.531 290 A HA 0.460 4.777 4.320 -0.004 0.000 0.236 290 A C 1.648 179.250 177.584 0.030 0.000 1.062 290 A CA 0.772 52.825 52.037 0.027 0.000 0.760 290 A CB -0.960 18.052 19.000 0.021 0.000 0.995 290 A HN 2.739 nan 8.150 nan 0.000 0.501 291 G N 1.082 109.903 108.800 0.037 0.000 2.196 291 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.268 291 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.268 291 G C 0.170 175.096 174.900 0.043 0.000 0.975 291 G CA 0.740 45.863 45.100 0.038 0.000 0.648 291 G HN 0.913 nan 8.290 nan 0.000 0.538 292 E N 0.676 120.905 120.200 0.047 0.000 2.360 292 E HA 0.488 4.836 4.350 -0.004 0.000 0.269 292 E C 0.806 177.451 176.600 0.075 0.000 1.022 292 E CA 0.215 56.648 56.400 0.054 0.000 0.887 292 E CB 0.924 30.655 29.700 0.051 0.000 0.990 292 E HN 0.559 nan 8.360 nan 0.000 0.426 293 A N 3.376 126.244 122.820 0.079 0.000 2.340 293 A HA 0.248 4.566 4.320 -0.004 0.000 0.268 293 A C -0.523 177.148 177.584 0.145 0.000 1.100 293 A CA -0.537 51.564 52.037 0.106 0.000 0.803 293 A CB 0.376 19.425 19.000 0.082 0.000 1.043 293 A HN 0.399 nan 8.150 nan 0.000 0.488 294 L N 2.498 123.852 121.223 0.219 0.000 2.281 294 L HA 0.464 4.801 4.340 -0.004 0.000 0.285 294 L C 1.025 178.141 176.870 0.410 0.000 1.074 294 L CA 0.866 55.901 54.840 0.325 0.000 0.817 294 L CB 0.809 43.162 42.059 0.489 0.000 1.168 294 L HN 0.973 nan 8.230 nan 0.000 0.434 295 T N -0.140 114.613 114.554 0.332 0.000 2.858 295 T HA 0.664 5.011 4.350 -0.004 0.000 0.285 295 T C 1.037 175.918 174.700 0.301 0.000 1.052 295 T CA -0.181 62.120 62.100 0.335 0.000 1.009 295 T CB 1.148 70.124 68.868 0.181 0.000 1.241 295 T HN 0.399 nan 8.240 nan 0.000 0.542 296 A N 0.347 123.326 122.820 0.265 0.000 1.978 296 A HA 0.058 4.376 4.320 -0.004 0.000 0.220 296 A C 0.766 178.356 177.584 0.010 0.000 1.170 296 A CA 1.078 53.197 52.037 0.137 0.000 0.636 296 A CB -1.022 18.067 19.000 0.148 0.000 0.810 296 A HN 0.874 nan 8.150 nan 0.000 0.448 297 D N -0.675 119.744 120.400 0.033 0.000 2.264 297 D HA 0.303 4.941 4.640 -0.004 0.000 0.249 297 D C 0.720 177.019 176.300 -0.002 0.000 1.070 297 D CA 0.432 54.432 54.000 -0.001 0.000 0.912 297 D CB 0.937 41.746 40.800 0.016 0.000 1.193 297 D HN 0.420 nan 8.370 nan 0.000 0.427 298 N N -0.572 118.110 118.700 -0.030 0.000 2.884 298 N HA -0.230 4.508 4.740 -0.004 0.000 0.193 298 N C -0.490 174.971 175.510 -0.081 0.000 1.204 298 N CA 1.930 54.963 53.050 -0.029 0.000 1.296 298 N CB -1.567 36.930 38.487 0.017 0.000 0.951 298 N HN 0.406 nan 8.380 nan 0.000 0.548 299 V N -1.694 118.116 119.914 -0.173 0.000 2.960 299 V HA 0.998 5.116 4.120 -0.004 0.000 0.315 299 V C 0.267 176.055 176.094 -0.509 0.000 1.087 299 V CA 0.216 62.309 62.300 -0.345 0.000 0.982 299 V CB 1.726 33.192 31.823 -0.595 0.000 1.039 299 V HN 1.151 nan 8.190 nan 0.000 0.437 300 S N 1.745 117.115 115.700 -0.551 0.000 2.651 300 S HA 0.870 5.338 4.470 -0.004 0.000 0.279 300 S C -1.317 172.896 174.600 -0.645 0.000 1.148 300 S CA -0.679 57.118 58.200 -0.672 0.000 0.837 300 S CB 1.795 64.814 63.200 -0.302 0.000 1.138 300 S HN 0.799 nan 8.310 nan 0.000 0.478 301 F N 0.611 120.537 119.950 -0.040 0.000 2.480 301 F HA 0.932 5.457 4.527 -0.003 0.000 0.329 301 F C 0.603 176.459 175.800 0.094 0.000 1.091 301 F CA -0.259 57.760 58.000 0.031 0.000 0.972 301 F CB 1.875 40.857 39.000 -0.029 0.000 1.150 301 F HN 1.126 nan 8.300 nan 0.000 0.467 302 A N 2.594 125.652 122.820 0.396 0.000 2.597 302 A HA 0.674 4.992 4.320 -0.004 0.000 0.292 302 A C -2.077 175.775 177.584 0.446 0.000 1.057 302 A CA -0.753 51.451 52.037 0.278 0.000 0.674 302 A CB 0.983 19.976 19.000 -0.012 0.000 1.278 302 A HN 0.824 nan 8.150 nan 0.000 0.416 303 F N 2.154 122.188 119.950 0.139 0.000 2.556 303 F HA 0.964 5.489 4.527 -0.004 0.000 0.327 303 F C -2.320 173.547 175.800 0.112 0.000 1.059 303 F CA -1.948 56.139 58.000 0.146 0.000 0.953 303 F CB 1.822 40.872 39.000 0.083 0.000 1.227 303 F HN 0.515 nan 8.300 nan 0.000 0.478 304 P HA 0.543 nan 4.420 nan 0.000 0.287 304 P C -3.053 174.193 177.300 -0.091 0.000 1.290 304 P CA -1.892 60.871 63.100 -0.561 0.000 0.889 304 P CB 1.377 32.511 31.700 -0.943 0.000 1.190 305 P HA 0.212 nan 4.420 nan 0.000 0.281 305 P C -0.459 176.806 177.300 -0.058 0.000 1.264 305 P CA -0.448 62.630 63.100 -0.037 0.000 0.824 305 P CB 0.710 32.392 31.700 -0.030 0.000 1.092 306 V N -2.243 117.627 119.914 -0.074 0.000 2.966 306 V HA 0.472 4.590 4.120 -0.004 0.000 0.317 306 V C 0.318 176.375 176.094 -0.061 0.000 1.070 306 V CA -1.080 61.184 62.300 -0.059 0.000 1.008 306 V CB 0.728 32.520 31.823 -0.051 0.000 1.070 306 V HN 0.494 nan 8.190 nan 0.000 0.457 307 E N 1.090 121.264 120.200 -0.043 0.000 2.413 307 E HA 0.378 4.726 4.350 -0.004 0.000 0.263 307 E C 0.452 177.024 176.600 -0.047 0.000 1.015 307 E CA 0.380 56.757 56.400 -0.037 0.000 0.916 307 E CB 0.959 30.644 29.700 -0.026 0.000 0.947 307 E HN 1.093 nan 8.360 nan 0.000 0.440 308 G N 3.798 112.569 108.800 -0.048 0.000 3.628 308 G HA2 0.053 4.010 3.960 -0.004 0.000 0.328 308 G HA3 0.053 4.010 3.960 -0.004 0.000 0.328 308 G C -0.250 174.607 174.900 -0.073 0.000 1.200 308 G CA -0.312 44.760 45.100 -0.047 0.000 1.364 308 G HN 0.494 nan 8.290 nan 0.000 0.503 309 Q N 1.415 121.155 119.800 -0.099 0.000 2.392 309 Q HA 0.288 4.626 4.340 -0.004 0.000 0.262 309 Q C 0.044 175.968 176.000 -0.125 0.000 1.003 309 Q CA -0.674 55.038 55.803 -0.152 0.000 0.888 309 Q CB 0.972 29.575 28.738 -0.224 0.000 1.260 309 Q HN 0.455 nan 8.270 nan 0.000 0.435 310 L N 3.473 124.611 121.223 -0.141 0.000 2.416 310 L HA 0.238 4.576 4.340 -0.004 0.000 0.272 310 L C -0.203 176.628 176.870 -0.065 0.000 1.161 310 L CA 0.523 55.304 54.840 -0.099 0.000 0.845 310 L CB 1.012 42.993 42.059 -0.131 0.000 1.119 310 L HN 0.834 nan 8.230 nan 0.000 0.464 311 T N 1.729 116.281 114.554 -0.004 0.000 2.952 311 T HA 0.664 5.011 4.350 -0.004 0.000 0.286 311 T C 0.974 175.710 174.700 0.060 0.000 1.024 311 T CA -0.289 61.825 62.100 0.024 0.000 1.029 311 T CB 1.516 70.398 68.868 0.022 0.000 1.094 311 T HN 0.748 nan 8.240 nan 0.000 0.515 312 A N 1.407 124.227 122.820 -0.000 0.000 1.969 312 A HA -0.022 4.296 4.320 -0.004 0.000 0.218 312 A C 1.918 179.469 177.584 -0.055 0.000 1.169 312 A CA 1.422 53.354 52.037 -0.174 0.000 0.635 312 A CB -1.323 17.412 19.000 -0.442 0.000 0.810 312 A HN 0.875 nan 8.150 nan 0.000 0.445 313 N N 0.342 119.035 118.700 -0.012 0.000 2.651 313 N HA -0.092 4.646 4.740 -0.004 0.000 0.193 313 N C 0.744 176.294 175.510 0.067 0.000 1.149 313 N CA 1.363 54.425 53.050 0.019 0.000 0.933 313 N CB -0.107 38.391 38.487 0.019 0.000 0.974 313 N HN 0.732 nan 8.380 nan 0.000 0.448 314 E N -2.013 118.261 120.200 0.124 0.000 2.641 314 E HA 0.058 4.405 4.350 -0.004 0.000 0.224 314 E C -0.343 176.438 176.600 0.301 0.000 0.951 314 E CA -0.401 56.107 56.400 0.180 0.000 1.102 314 E CB 0.521 30.315 29.700 0.157 0.000 1.091 314 E HN 0.309 nan 8.360 nan 0.000 0.507 315 W N 0.794 122.137 121.300 0.073 0.000 2.183 315 W HA 0.216 4.874 4.660 -0.002 0.000 0.348 315 W C 1.084 177.667 176.519 0.106 0.000 1.257 315 W CA 0.326 57.755 57.345 0.140 0.000 1.324 315 W CB 1.646 31.165 29.460 0.098 0.000 1.144 315 W HN -0.026 nan 8.180 nan 0.000 0.622 316 S N 0.907 116.210 115.700 -0.660 0.000 2.617 316 S HA 0.017 4.485 4.470 -0.004 0.000 0.278 316 S C 1.138 175.501 174.600 -0.395 0.000 1.082 316 S CA 0.722 58.692 58.200 -0.383 0.000 1.228 316 S CB -0.167 62.871 63.200 -0.270 0.000 1.130 316 S HN 0.721 nan 8.310 nan 0.000 0.621 317 K N -0.849 119.234 120.400 -0.529 0.000 3.300 317 K HA -0.246 4.072 4.320 -0.004 0.000 0.378 317 K C -1.038 175.340 176.600 -0.371 0.000 0.579 317 K CA 1.412 57.544 56.287 -0.259 0.000 1.666 317 K CB -1.927 30.413 32.500 -0.267 0.000 1.092 317 K HN 0.466 nan 8.250 nan 0.000 0.451 318 Y N 1.489 121.689 120.300 -0.166 0.000 2.326 318 Y HA 0.424 4.972 4.550 -0.004 0.000 0.324 318 Y C 0.910 176.668 175.900 -0.236 0.000 1.291 318 Y CA -0.572 57.436 58.100 -0.153 0.000 1.348 318 Y CB 0.991 39.372 38.460 -0.132 0.000 1.294 318 Y HN -0.106 nan 8.280 nan 0.000 0.525 319 V N 4.349 124.270 119.914 0.011 0.000 2.397 319 V HA 0.134 4.252 4.120 -0.004 0.000 0.262 319 V C 0.775 176.773 176.094 -0.161 0.000 1.047 319 V CA -0.084 62.172 62.300 -0.073 0.000 1.003 319 V CB 0.163 31.982 31.823 -0.007 0.000 1.037 319 V HN 0.758 nan 8.190 nan 0.000 0.480 320 R N 3.227 123.545 120.500 -0.304 0.000 2.287 320 R HA 0.229 4.567 4.340 -0.004 0.000 0.197 320 R C -0.514 175.416 176.300 -0.617 0.000 0.900 320 R CA 0.535 56.306 56.100 -0.549 0.000 1.052 320 R CB 0.518 30.289 30.300 -0.882 0.000 1.117 320 R HN 0.615 nan 8.270 nan 0.000 0.568 321 Y N 0.425 120.700 120.300 -0.042 0.000 2.477 321 Y HA 0.337 4.885 4.550 -0.003 0.000 0.347 321 Y C 0.294 176.221 175.900 0.046 0.000 0.981 321 Y CA -1.151 56.961 58.100 0.020 0.000 1.033 321 Y CB 1.867 40.366 38.460 0.065 0.000 1.245 321 Y HN -0.153 nan 8.280 nan 0.000 0.455 322 T N -0.915 113.759 114.554 0.198 0.000 2.918 322 T HA 0.814 5.162 4.350 -0.004 0.000 0.286 322 T C -0.152 174.626 174.700 0.130 0.000 1.026 322 T CA -1.062 61.120 62.100 0.138 0.000 1.031 322 T CB 1.669 70.587 68.868 0.084 0.000 1.046 322 T HN 0.859 nan 8.240 nan 0.000 0.479 323 A N 2.300 125.179 122.820 0.099 0.000 2.396 323 A HA 0.309 4.627 4.320 -0.004 0.000 0.279 323 A C 1.370 178.986 177.584 0.053 0.000 1.165 323 A CA -0.640 51.438 52.037 0.069 0.000 0.824 323 A CB -0.039 18.994 19.000 0.055 0.000 1.100 323 A HN 0.936 nan 8.150 nan 0.000 0.516 324 K N 1.087 121.515 120.400 0.047 0.000 2.057 324 K HA -0.071 4.247 4.320 -0.004 0.000 0.207 324 K C 0.663 177.279 176.600 0.026 0.000 1.049 324 K CA 1.776 58.085 56.287 0.035 0.000 0.931 324 K CB -0.217 32.302 32.500 0.032 0.000 0.714 324 K HN 0.861 nan 8.250 nan 0.000 0.440 325 T N -0.275 114.293 114.554 0.022 0.000 2.907 325 T HA 0.358 4.705 4.350 -0.004 0.000 0.292 325 T C -2.920 171.789 174.700 0.016 0.000 1.043 325 T CA -2.381 59.728 62.100 0.016 0.000 1.003 325 T CB 2.283 71.157 68.868 0.010 0.000 1.084 325 T HN -0.172 nan 8.240 nan 0.000 0.483 326 P HA 0.326 nan 4.420 nan 0.000 0.276 326 P C -0.571 176.735 177.300 0.011 0.000 1.230 326 P CA -0.468 62.641 63.100 0.015 0.000 0.776 326 P CB 0.526 32.234 31.700 0.013 0.000 0.888 327 I N 1.657 122.234 120.570 0.012 0.000 2.336 327 I HA 0.372 4.540 4.170 -0.004 0.000 0.292 327 I C 0.907 177.030 176.117 0.009 0.000 0.991 327 I CA -1.013 60.291 61.300 0.007 0.000 1.227 327 I CB 1.264 39.267 38.000 0.005 0.000 1.366 327 I HN 0.341 nan 8.210 nan 0.000 0.466 328 A N 4.918 127.744 122.820 0.009 0.000 2.425 328 A HA 0.573 4.890 4.320 -0.004 0.000 0.242 328 A C 0.675 178.268 177.584 0.016 0.000 1.077 328 A CA -0.239 51.805 52.037 0.012 0.000 0.781 328 A CB 0.344 19.351 19.000 0.012 0.000 1.020 328 A HN 0.928 nan 8.150 nan 0.000 0.494 329 A N 1.415 124.242 122.820 0.012 0.000 2.483 329 A HA 0.414 4.732 4.320 -0.004 0.000 0.238 329 A C 0.655 178.252 177.584 0.021 0.000 1.070 329 A CA 0.659 52.703 52.037 0.011 0.000 0.770 329 A CB -0.194 18.806 19.000 0.001 0.000 1.008 329 A HN 1.116 nan 8.150 nan 0.000 0.497 330 D N -1.794 118.624 120.400 0.030 0.000 3.077 330 D HA -0.187 4.451 4.640 -0.004 0.000 0.217 330 D C 0.350 176.735 176.300 0.143 0.000 1.162 330 D CA 1.760 55.787 54.000 0.044 0.000 0.943 330 D CB -1.731 39.060 40.800 -0.014 0.000 1.122 330 D HN 1.102 nan 8.370 nan 0.000 0.413 331 A N 0.349 123.249 122.820 0.132 0.000 2.293 331 A HA 0.615 4.933 4.320 -0.004 0.000 0.302 331 A C -2.244 175.416 177.584 0.127 0.000 1.119 331 A CA -1.090 51.030 52.037 0.138 0.000 0.823 331 A CB 0.866 19.896 19.000 0.050 0.000 1.097 331 A HN -0.113 nan 8.150 nan 0.000 0.491 332 P HA 0.232 nan 4.420 nan 0.000 0.271 332 P C -0.067 177.086 177.300 -0.245 0.000 1.220 332 P CA 0.072 62.941 63.100 -0.385 0.000 0.768 332 P CB 0.723 32.209 31.700 -0.356 0.000 0.848 336 A N 0.216 123.015 122.820 -0.035 0.000 2.216 336 A HA 0.133 4.451 4.320 -0.004 0.000 0.214 336 A C 0.801 178.381 177.584 -0.007 0.000 1.160 336 A CA 1.694 53.723 52.037 -0.014 0.000 0.725 336 A CB -0.368 18.624 19.000 -0.013 0.000 0.784 336 A HN 0.293 nan 8.150 nan 0.000 0.472 337 D N -0.489 119.901 120.400 -0.017 0.000 2.427 337 D HA 0.334 4.972 4.640 -0.004 0.000 0.224 337 D C -0.393 175.915 176.300 0.013 0.000 1.157 337 D CA 0.314 54.312 54.000 -0.004 0.000 0.828 337 D CB 0.198 40.990 40.800 -0.013 0.000 0.974 337 D HN 0.372 nan 8.370 nan 0.000 0.498 338 L N 0.185 121.423 121.223 0.025 0.000 2.410 338 L HA 0.447 4.785 4.340 -0.004 0.000 0.270 338 L C -0.029 176.917 176.870 0.126 0.000 0.983 338 L CA -0.913 53.973 54.840 0.076 0.000 0.822 338 L CB 2.824 44.911 42.059 0.046 0.000 1.285 338 L HN -0.282 nan 8.230 nan 0.000 0.409 339 E N 3.354 123.633 120.200 0.131 0.000 2.197 339 E HA 0.427 4.775 4.350 -0.004 0.000 0.281 339 E C -2.460 174.220 176.600 0.133 0.000 0.995 339 E CA -1.783 54.684 56.400 0.112 0.000 0.808 339 E CB 1.691 31.431 29.700 0.066 0.000 1.093 339 E HN 0.269 nan 8.360 nan 0.000 0.394 340 P HA 0.114 nan 4.420 nan 0.000 0.276 340 P C -1.036 176.233 177.300 -0.052 0.000 1.244 340 P CA -0.354 62.739 63.100 -0.011 0.000 0.801 340 P CB 1.036 32.720 31.700 -0.026 0.000 1.006 341 V N 0.000 119.840 119.914 -0.123 0.000 2.409 341 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 341 V CA 0.000 62.247 62.300 -0.089 0.000 1.235 341 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 341 V HN 0.000 nan 8.190 nan 0.000 0.556