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 1va4_1_D DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWLL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPLFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.195 174.600 -0.675 0.000 1.055 1 S CA 0.000 57.761 58.200 -0.731 0.000 1.107 1 S CB 0.000 62.486 63.200 -1.190 0.000 0.593 2 T N -0.278 114.154 114.554 -0.203 0.000 2.883 2 T HA 0.882 5.232 4.350 -0.000 0.000 0.301 2 T C -1.064 173.823 174.700 0.311 0.000 1.158 2 T CA -0.909 61.244 62.100 0.089 0.000 1.007 2 T CB 1.379 70.278 68.868 0.052 0.000 1.186 2 T HN 0.905 nan 8.240 nan 0.000 0.499 3 F N -0.725 119.284 119.950 0.099 0.000 2.650 3 F HA 0.881 5.408 4.527 -0.000 0.000 0.320 3 F C -1.709 174.067 175.800 -0.041 0.000 1.091 3 F CA -1.593 56.324 58.000 -0.138 0.000 0.962 3 F CB 1.200 39.841 39.000 -0.599 0.000 1.363 3 F HN 0.457 nan 8.300 nan 0.000 0.482 4 V N 2.552 122.475 119.914 0.016 0.000 2.370 4 V HA 0.705 4.825 4.120 -0.000 0.000 0.283 4 V C 0.479 176.610 176.094 0.062 0.000 1.023 4 V CA -0.536 61.735 62.300 -0.048 0.000 0.857 4 V CB 0.619 32.462 31.823 0.034 0.000 0.985 4 V HN 1.147 nan 8.190 nan 0.000 0.443 5 A N 4.296 127.089 122.820 -0.046 0.000 2.327 5 A HA 0.334 4.654 4.320 -0.000 0.000 0.255 5 A C 1.552 179.193 177.584 0.094 0.000 1.099 5 A CA 0.059 52.159 52.037 0.104 0.000 0.801 5 A CB 0.161 19.195 19.000 0.056 0.000 1.062 5 A HN 0.925 nan 8.150 nan 0.000 0.496 6 K N -0.146 120.317 120.400 0.106 0.000 2.059 6 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 6 K C 0.905 177.543 176.600 0.063 0.000 1.050 6 K CA 2.327 58.662 56.287 0.081 0.000 0.927 6 K CB -0.254 32.294 32.500 0.080 0.000 0.714 6 K HN 0.867 nan 8.250 nan 0.000 0.447 7 D N -1.577 118.858 120.400 0.059 0.000 2.324 7 D HA 0.034 4.674 4.640 -0.000 0.000 0.235 7 D C 0.989 177.316 176.300 0.045 0.000 1.095 7 D CA 0.851 54.882 54.000 0.051 0.000 0.871 7 D CB 0.207 41.039 40.800 0.053 0.000 0.906 7 D HN 0.512 nan 8.370 nan 0.000 0.522 8 G N -0.680 108.144 108.800 0.040 0.000 2.195 8 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 8 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 8 G C 0.422 175.330 174.900 0.013 0.000 0.984 8 G CA 0.219 45.337 45.100 0.030 0.000 0.633 8 G HN 0.451 nan 8.290 nan 0.000 0.525 9 T N 1.493 116.053 114.554 0.009 0.000 2.853 9 T HA 0.398 4.748 4.350 -0.000 0.000 0.298 9 T C 0.398 175.047 174.700 -0.085 0.000 0.978 9 T CA 0.528 62.622 62.100 -0.010 0.000 1.152 9 T CB 1.374 70.252 68.868 0.017 0.000 0.914 9 T HN 0.519 nan 8.240 nan 0.000 0.539 10 Q N 3.903 123.661 119.800 -0.070 0.000 2.279 10 Q HA 0.307 4.647 4.340 -0.000 0.000 0.256 10 Q C -0.901 175.021 176.000 -0.129 0.000 0.937 10 Q CA -0.578 55.154 55.803 -0.119 0.000 0.933 10 Q CB 0.391 29.109 28.738 -0.034 0.000 1.189 10 Q HN 0.455 nan 8.270 nan 0.000 0.417 11 I N 4.962 125.343 120.570 -0.316 0.000 2.362 11 I HA 0.163 4.333 4.170 -0.000 0.000 0.289 11 I C -0.494 175.663 176.117 0.067 0.000 0.994 11 I CA -0.740 60.450 61.300 -0.184 0.000 1.158 11 I CB 0.732 38.395 38.000 -0.561 0.000 1.315 11 I HN 0.713 nan 8.210 nan 0.000 0.451 12 Y N 8.631 129.003 120.300 0.120 0.000 2.309 12 Y HA 0.484 5.034 4.550 -0.000 0.000 0.327 12 Y C -0.623 175.495 175.900 0.364 0.000 1.172 12 Y CA -0.179 58.017 58.100 0.160 0.000 1.280 12 Y CB 0.743 39.255 38.460 0.087 0.000 1.234 12 Y HN 0.429 nan 8.280 nan 0.000 0.512 13 F N 2.271 121.894 119.950 -0.545 0.000 2.711 13 F HA 0.714 5.241 4.527 -0.000 0.000 0.313 13 F C -2.058 173.423 175.800 -0.532 0.000 1.141 13 F CA -1.648 56.167 58.000 -0.308 0.000 0.941 13 F CB 1.356 40.401 39.000 0.075 0.000 1.349 13 F HN 0.275 nan 8.300 nan 0.000 0.464 14 K N 0.795 121.102 120.400 -0.155 0.000 2.316 14 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 14 K C -1.970 174.605 176.600 -0.042 0.000 0.934 14 K CA -0.899 55.224 56.287 -0.273 0.000 0.802 14 K CB 2.159 34.350 32.500 -0.516 0.000 1.171 14 K HN 0.702 nan 8.250 nan 0.000 0.426 15 D N 2.484 122.915 120.400 0.051 0.000 2.402 15 D HA 0.244 4.884 4.640 -0.000 0.000 0.252 15 D C -1.484 175.030 176.300 0.356 0.000 1.294 15 D CA -0.382 53.751 54.000 0.222 0.000 0.948 15 D CB 0.617 41.633 40.800 0.361 0.000 1.202 15 D HN 0.293 nan 8.370 nan 0.000 0.561 16 W N 3.304 124.676 121.300 0.120 0.000 2.632 16 W HA 0.665 5.325 4.660 -0.000 0.000 0.328 16 W C 0.935 177.508 176.519 0.090 0.000 1.044 16 W CA -0.387 57.012 57.345 0.089 0.000 1.225 16 W CB 1.284 30.796 29.460 0.085 0.000 1.396 16 W HN 0.688 nan 8.180 nan 0.000 0.499 17 G N 1.484 110.439 108.800 0.258 0.000 2.693 17 G HA2 0.113 4.073 3.960 -0.000 0.000 0.226 17 G HA3 0.113 4.073 3.960 -0.000 0.000 0.226 17 G C -0.448 174.528 174.900 0.126 0.000 1.354 17 G CA -0.152 45.043 45.100 0.159 0.000 0.873 17 G HN 1.258 nan 8.290 nan 0.000 0.562 18 S N -1.399 114.353 115.700 0.087 0.000 2.607 18 S HA 1.081 5.551 4.470 -0.000 0.000 0.273 18 S C 0.464 175.079 174.600 0.025 0.000 1.148 18 S CA 0.602 58.836 58.200 0.057 0.000 0.833 18 S CB 1.681 64.900 63.200 0.031 0.000 1.130 18 S HN 3.147 nan 8.310 nan 0.000 0.470 19 G N 0.932 109.739 108.800 0.010 0.000 2.342 19 G HA2 0.043 4.003 3.960 -0.000 0.000 0.220 19 G HA3 0.043 4.003 3.960 -0.000 0.000 0.220 19 G C -1.517 173.394 174.900 0.017 0.000 1.243 19 G CA -1.012 44.069 45.100 -0.033 0.000 1.083 19 G HN 0.806 nan 8.290 nan 0.000 0.500 20 K N 2.072 122.482 120.400 0.017 0.000 2.451 20 K HA 0.278 4.598 4.320 -0.000 0.000 0.280 20 K C -2.137 174.574 176.600 0.185 0.000 1.020 20 K CA -0.630 55.722 56.287 0.108 0.000 1.008 20 K CB 1.087 33.678 32.500 0.151 0.000 0.917 20 K HN 0.316 nan 8.250 nan 0.000 0.478 21 P HA 0.147 nan 4.420 nan 0.000 0.284 21 P C -0.776 176.541 177.300 0.029 0.000 1.253 21 P CA -0.431 62.716 63.100 0.078 0.000 0.800 21 P CB 1.036 32.750 31.700 0.024 0.000 0.961 22 V N 4.497 124.408 119.914 -0.004 0.000 2.483 22 V HA 0.310 4.430 4.120 -0.000 0.000 0.297 22 V C -0.203 175.717 176.094 -0.290 0.000 1.027 22 V CA -0.671 61.512 62.300 -0.195 0.000 0.855 22 V CB 1.598 33.299 31.823 -0.203 0.000 0.995 22 V HN 0.395 nan 8.190 nan 0.000 0.424 23 L N 5.927 126.908 121.223 -0.405 0.000 2.325 23 L HA 0.717 5.057 4.340 -0.000 0.000 0.281 23 L C -1.153 175.442 176.870 -0.458 0.000 1.004 23 L CA -0.146 54.530 54.840 -0.273 0.000 0.823 23 L CB 1.115 43.076 42.059 -0.162 0.000 1.236 23 L HN 0.441 nan 8.230 nan 0.000 0.415 24 F N 2.874 122.619 119.950 -0.341 0.000 2.443 24 F HA 0.576 5.103 4.527 -0.000 0.000 0.335 24 F C 0.612 176.198 175.800 -0.357 0.000 1.104 24 F CA -0.272 57.292 58.000 -0.728 0.000 1.013 24 F CB 2.084 40.095 39.000 -1.648 0.000 1.136 24 F HN 0.490 nan 8.300 nan 0.000 0.470 25 S N 2.556 118.277 115.700 0.035 0.000 2.596 25 S HA 0.381 4.851 4.470 -0.000 0.000 0.318 25 S C -0.659 174.170 174.600 0.382 0.000 1.097 25 S CA -0.790 57.459 58.200 0.082 0.000 1.080 25 S CB -0.196 63.119 63.200 0.193 0.000 0.991 25 S HN 0.712 nan 8.310 nan 0.000 0.471 26 H N 2.612 121.859 119.070 0.295 0.000 2.597 26 H HA 0.706 5.262 4.556 -0.000 0.000 0.370 26 H C 0.929 176.330 175.328 0.120 0.000 1.281 26 H CA -0.021 56.181 56.048 0.255 0.000 1.422 26 H CB -0.082 29.665 29.762 -0.024 0.000 1.524 26 H HN 0.591 nan 8.280 nan 0.000 0.607 27 G N -1.121 107.905 108.800 0.377 0.000 2.543 27 G HA2 0.151 4.111 3.960 -0.000 0.000 0.290 27 G HA3 0.151 4.111 3.960 -0.000 0.000 0.290 27 G C -1.188 173.848 174.900 0.227 0.000 1.310 27 G CA -1.006 44.245 45.100 0.252 0.000 1.025 27 G HN 0.765 nan 8.290 nan 0.000 0.502 28 W N -0.027 121.269 121.300 -0.006 0.000 2.210 28 W HA 0.395 5.055 4.660 -0.000 0.000 0.330 28 W C 0.921 177.429 176.519 -0.019 0.000 1.334 28 W CA 0.103 57.427 57.345 -0.034 0.000 1.227 28 W CB -0.087 29.463 29.460 0.151 0.000 1.178 28 W HN 0.510 nan 8.180 nan 0.000 0.560 29 L N 2.407 123.432 121.223 -0.331 0.000 3.495 29 L HA -0.351 3.989 4.340 -0.000 0.000 0.412 29 L C 0.817 177.620 176.870 -0.112 0.000 0.717 29 L CA 0.682 55.354 54.840 -0.280 0.000 2.795 29 L CB -1.746 39.975 42.059 -0.565 0.000 0.936 29 L HN 0.473 nan 8.230 nan 0.000 0.674 30 L N 0.070 121.202 121.223 -0.151 0.000 2.891 30 L HA 0.571 4.911 4.340 -0.000 0.000 0.216 30 L C 0.242 176.790 176.870 -0.537 0.000 1.209 30 L CA 0.074 54.769 54.840 -0.240 0.000 0.957 30 L CB 0.382 42.333 42.059 -0.180 0.000 1.876 30 L HN 0.235 nan 8.230 nan 0.000 0.532 31 D N -2.254 117.721 120.400 -0.708 0.000 2.838 31 D HA 0.230 4.870 4.640 -0.000 0.000 0.334 31 D C 0.213 176.194 176.300 -0.532 0.000 1.315 31 D CA -0.040 53.379 54.000 -0.969 0.000 0.917 31 D CB 0.765 41.341 40.800 -0.374 0.000 1.435 31 D HN 0.413 nan 8.370 nan 0.000 0.517 32 A N -0.303 122.419 122.820 -0.163 0.000 2.032 32 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 32 A C 1.310 178.893 177.584 -0.002 0.000 1.165 32 A CA 2.062 54.146 52.037 0.078 0.000 0.645 32 A CB -0.940 18.156 19.000 0.159 0.000 0.807 32 A HN 0.517 nan 8.150 nan 0.000 0.453 33 D N -0.094 120.254 120.400 -0.086 0.000 2.309 33 D HA -0.159 4.481 4.640 -0.000 0.000 0.212 33 D C 1.927 178.143 176.300 -0.140 0.000 0.968 33 D CA 1.505 55.451 54.000 -0.090 0.000 0.882 33 D CB -0.472 40.282 40.800 -0.077 0.000 0.918 33 D HN 0.816 nan 8.370 nan 0.000 0.503 34 M N -2.412 117.030 119.600 -0.265 0.000 2.358 34 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 34 M C 1.184 177.208 176.300 -0.461 0.000 1.064 34 M CA 1.263 56.319 55.300 -0.407 0.000 1.093 34 M CB -0.490 31.736 32.600 -0.623 0.000 1.401 34 M HN -0.033 nan 8.290 nan 0.000 0.440 35 W N 2.035 123.203 121.300 -0.220 0.000 3.278 35 W HA 0.148 4.808 4.660 -0.000 0.000 0.308 35 W C 2.087 178.409 176.519 -0.327 0.000 1.253 35 W CA 0.086 57.206 57.345 -0.375 0.000 1.759 35 W CB -0.034 29.046 29.460 -0.633 0.000 1.093 35 W HN 0.436 nan 8.180 nan 0.000 0.648 36 E N 0.109 120.280 120.200 -0.048 0.000 2.097 36 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 36 E C 1.207 177.778 176.600 -0.049 0.000 1.000 36 E CA 1.603 57.956 56.400 -0.079 0.000 0.804 36 E CB -1.103 28.503 29.700 -0.157 0.000 0.740 36 E HN 0.375 nan 8.360 nan 0.000 0.454 37 Y N 1.287 121.634 120.300 0.077 0.000 2.200 37 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 37 Y C 2.630 178.610 175.900 0.134 0.000 1.137 37 Y CA 1.439 59.599 58.100 0.100 0.000 1.163 37 Y CB -0.281 38.203 38.460 0.041 0.000 0.988 37 Y HN 0.031 nan 8.280 nan 0.000 0.518 38 Q N -0.316 119.608 119.800 0.207 0.000 2.079 38 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 38 Q C 2.276 178.378 176.000 0.170 0.000 0.974 38 Q CA 1.662 57.563 55.803 0.162 0.000 0.840 38 Q CB -0.386 28.392 28.738 0.067 0.000 0.898 38 Q HN 0.510 nan 8.270 nan 0.000 0.430 39 M N -0.008 119.603 119.600 0.018 0.000 2.086 39 M HA -0.186 4.293 4.480 -0.000 0.000 0.261 39 M C 2.144 178.673 176.300 0.382 0.000 1.067 39 M CA 1.443 56.836 55.300 0.154 0.000 1.116 39 M CB -0.314 32.285 32.600 -0.003 0.000 1.348 39 M HN 0.186 nan 8.290 nan 0.000 0.407 40 E N 0.111 120.544 120.200 0.388 0.000 2.077 40 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 40 E C 1.884 178.638 176.600 0.256 0.000 0.989 40 E CA 1.503 58.076 56.400 0.288 0.000 0.800 40 E CB -0.301 29.509 29.700 0.184 0.000 0.746 40 E HN 0.571 nan 8.360 nan 0.000 0.452 41 Y N 0.951 121.361 120.300 0.183 0.000 2.145 41 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 41 Y C 2.290 178.304 175.900 0.189 0.000 1.145 41 Y CA 1.831 60.033 58.100 0.169 0.000 1.148 41 Y CB -0.201 38.361 38.460 0.169 0.000 0.981 41 Y HN -0.006 nan 8.280 nan 0.000 0.507 42 L N -1.491 119.952 121.223 0.368 0.000 2.131 42 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 42 L C 2.407 179.471 176.870 0.324 0.000 1.087 42 L CA 1.144 56.186 54.840 0.337 0.000 0.767 42 L CB -0.540 41.726 42.059 0.345 0.000 0.917 42 L HN 0.029 nan 8.230 nan 0.000 0.441 43 S N -0.369 115.506 115.700 0.293 0.000 2.453 43 S HA -0.109 4.360 4.470 -0.000 0.000 0.231 43 S C 1.986 176.661 174.600 0.125 0.000 1.005 43 S CA 1.272 59.616 58.200 0.241 0.000 0.949 43 S CB -0.129 63.247 63.200 0.293 0.000 0.774 43 S HN 0.567 nan 8.310 nan 0.000 0.510 44 S N 0.769 116.516 115.700 0.078 0.000 2.593 44 S HA 0.198 4.668 4.470 -0.000 0.000 0.217 44 S C 0.999 175.587 174.600 -0.020 0.000 0.966 44 S CA -0.199 58.005 58.200 0.007 0.000 0.914 44 S CB -0.024 63.165 63.200 -0.018 0.000 0.776 44 S HN 0.339 nan 8.310 nan 0.000 0.523 45 R N 0.299 120.811 120.500 0.020 0.000 2.662 45 R HA 0.381 4.721 4.340 -0.000 0.000 0.396 45 R C 0.933 177.256 176.300 0.038 0.000 1.096 45 R CA 0.272 56.386 56.100 0.023 0.000 1.081 45 R CB 0.592 30.890 30.300 -0.004 0.000 1.382 45 R HN 0.460 nan 8.270 nan 0.000 0.580 46 G N 0.152 108.940 108.800 -0.020 0.000 2.141 46 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.231 46 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.231 46 G C -0.397 174.278 174.900 -0.374 0.000 0.984 46 G CA -0.295 44.691 45.100 -0.190 0.000 0.660 46 G HN 0.258 nan 8.290 nan 0.000 0.525 47 Y N -0.444 119.897 120.300 0.069 0.000 2.528 47 Y HA 0.745 5.295 4.550 -0.000 0.000 0.335 47 Y C 0.737 176.704 175.900 0.112 0.000 1.093 47 Y CA -1.065 57.087 58.100 0.088 0.000 1.134 47 Y CB 1.170 39.698 38.460 0.113 0.000 1.253 47 Y HN 0.195 nan 8.280 nan 0.000 0.478 48 R N 1.053 121.713 120.500 0.266 0.000 2.407 48 R HA 0.579 4.919 4.340 -0.000 0.000 0.303 48 R C -1.281 175.166 176.300 0.246 0.000 0.981 48 R CA -0.423 55.810 56.100 0.222 0.000 0.905 48 R CB 0.891 31.281 30.300 0.149 0.000 1.099 48 R HN 0.858 nan 8.270 nan 0.000 0.459 49 T N 1.879 116.595 114.554 0.270 0.000 2.861 49 T HA 0.606 4.956 4.350 -0.000 0.000 0.287 49 T C -0.361 174.447 174.700 0.179 0.000 1.003 49 T CA -0.794 61.471 62.100 0.274 0.000 0.977 49 T CB 1.329 70.409 68.868 0.354 0.000 0.996 49 T HN 0.394 nan 8.240 nan 0.000 0.448 50 I N 1.735 122.406 120.570 0.167 0.000 2.533 50 I HA 0.749 4.919 4.170 -0.000 0.000 0.290 50 I C -0.293 175.922 176.117 0.163 0.000 1.056 50 I CA -0.837 60.541 61.300 0.129 0.000 1.057 50 I CB 2.130 40.183 38.000 0.089 0.000 1.240 50 I HN 1.080 nan 8.210 nan 0.000 0.423 51 A N 5.540 128.442 122.820 0.136 0.000 2.455 51 A HA 0.877 5.197 4.320 -0.000 0.000 0.300 51 A C -1.102 176.654 177.584 0.287 0.000 1.040 51 A CA -0.504 51.629 52.037 0.161 0.000 0.697 51 A CB 0.964 19.994 19.000 0.051 0.000 1.265 51 A HN 0.593 nan 8.150 nan 0.000 0.407 52 F N 0.015 120.124 119.950 0.265 0.000 2.523 52 F HA 0.804 5.331 4.527 -0.000 0.000 0.329 52 F C -0.752 175.302 175.800 0.424 0.000 1.061 52 F CA -1.358 56.843 58.000 0.335 0.000 0.967 52 F CB 1.021 40.184 39.000 0.271 0.000 1.218 52 F HN 0.328 nan 8.300 nan 0.000 0.480 53 D N 1.925 122.606 120.400 0.468 0.000 2.313 53 D HA 0.201 4.841 4.640 -0.000 0.000 0.239 53 D C -0.042 176.603 176.300 0.575 0.000 1.142 53 D CA -0.268 53.990 54.000 0.429 0.000 0.847 53 D CB 1.175 42.185 40.800 0.349 0.000 1.082 53 D HN 0.617 nan 8.370 nan 0.000 0.480 54 R N 2.098 122.942 120.500 0.574 0.000 2.697 54 R HA -0.022 4.318 4.340 -0.000 0.000 0.265 54 R C 0.407 176.985 176.300 0.463 0.000 1.009 54 R CA -0.460 55.885 56.100 0.407 0.000 1.099 54 R CB 0.603 30.829 30.300 -0.124 0.000 0.965 54 R HN 0.478 nan 8.270 nan 0.000 0.428 55 R N 2.604 123.321 120.500 0.362 0.000 2.523 55 R HA 0.040 4.380 4.340 -0.000 0.000 0.281 55 R C 0.666 177.160 176.300 0.322 0.000 0.969 55 R CA 0.568 56.850 56.100 0.303 0.000 1.093 55 R CB 0.031 30.504 30.300 0.288 0.000 0.917 55 R HN 0.892 nan 8.270 nan 0.000 0.408 56 G N 1.367 110.247 108.800 0.134 0.000 2.176 56 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 56 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 56 G C -0.353 174.232 174.900 -0.526 0.000 0.979 56 G CA 0.171 45.183 45.100 -0.147 0.000 0.641 56 G HN 0.556 nan 8.290 nan 0.000 0.530 57 F N -0.198 119.800 119.950 0.080 0.000 2.593 57 F HA 0.645 5.172 4.527 -0.000 0.000 0.320 57 F C 1.320 177.120 175.800 0.001 0.000 1.060 57 F CA 0.371 58.395 58.000 0.040 0.000 0.940 57 F CB 1.513 40.580 39.000 0.111 0.000 1.268 57 F HN 0.837 nan 8.300 nan 0.000 0.475 58 G N 1.939 110.791 108.800 0.086 0.000 2.611 58 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.301 58 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.301 58 G C 0.736 175.598 174.900 -0.062 0.000 1.233 58 G CA 0.537 45.623 45.100 -0.023 0.000 0.993 58 G HN 0.700 nan 8.290 nan 0.000 0.553 59 R N 0.767 121.195 120.500 -0.119 0.000 2.317 59 R HA 0.423 4.763 4.340 -0.000 0.000 0.208 59 R C 1.156 177.458 176.300 0.003 0.000 0.914 59 R CA 0.527 56.528 56.100 -0.165 0.000 1.060 59 R CB 0.266 30.247 30.300 -0.531 0.000 1.015 59 R HN 0.316 nan 8.270 nan 0.000 0.498 60 S N 0.758 116.513 115.700 0.092 0.000 2.614 60 S HA 0.072 4.542 4.470 -0.000 0.000 0.265 60 S C -0.019 174.617 174.600 0.059 0.000 1.303 60 S CA -0.615 57.658 58.200 0.122 0.000 1.000 60 S CB 0.726 64.040 63.200 0.191 0.000 0.935 60 S HN 0.083 nan 8.310 nan 0.000 0.551 61 D N 1.470 121.899 120.400 0.048 0.000 2.362 61 D HA 0.111 4.751 4.640 -0.000 0.000 0.238 61 D C 0.062 176.383 176.300 0.036 0.000 1.212 61 D CA 0.419 54.438 54.000 0.032 0.000 0.902 61 D CB 0.287 41.103 40.800 0.027 0.000 1.180 61 D HN 0.415 nan 8.370 nan 0.000 0.445 62 Q N 0.940 120.757 119.800 0.028 0.000 2.849 62 Q HA 0.267 4.607 4.340 -0.000 0.000 0.289 62 Q C -2.126 173.914 176.000 0.067 0.000 1.012 62 Q CA -1.449 54.367 55.803 0.021 0.000 0.899 62 Q CB 1.378 30.111 28.738 -0.009 0.000 1.235 62 Q HN 0.272 nan 8.270 nan 0.000 0.457 63 P HA -0.115 nan 4.420 nan 0.000 0.271 63 P C 0.220 177.612 177.300 0.153 0.000 1.216 63 P CA -0.276 62.896 63.100 0.119 0.000 0.776 63 P CB 1.190 32.950 31.700 0.100 0.000 0.881 64 W N 3.469 124.774 121.300 0.008 0.000 2.388 64 W HA -0.088 4.572 4.660 -0.000 0.000 0.294 64 W C 0.047 176.571 176.519 0.008 0.000 1.212 64 W CA 1.499 58.847 57.345 0.004 0.000 1.271 64 W CB 0.099 29.558 29.460 -0.003 0.000 1.126 64 W HN 0.385 nan 8.180 nan 0.000 0.535 65 T N -3.151 111.449 114.554 0.077 0.000 2.936 65 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 65 T C 0.909 175.590 174.700 -0.031 0.000 1.003 65 T CA 0.251 62.336 62.100 -0.025 0.000 1.005 65 T CB 1.447 70.353 68.868 0.065 0.000 1.097 65 T HN 0.415 nan 8.240 nan 0.000 0.532 66 G N 1.232 109.987 108.800 -0.076 0.000 2.143 66 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 66 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 66 G C 0.092 174.894 174.900 -0.164 0.000 0.991 66 G CA -0.246 44.799 45.100 -0.092 0.000 0.689 66 G HN 0.834 nan 8.290 nan 0.000 0.522 67 N N 1.837 120.437 118.700 -0.168 0.000 3.245 67 N HA 0.378 5.118 4.740 -0.000 0.000 0.296 67 N C -0.240 174.982 175.510 -0.480 0.000 1.254 67 N CA 0.996 53.966 53.050 -0.134 0.000 1.190 67 N CB 0.434 38.946 38.487 0.042 0.000 1.460 67 N HN 0.852 nan 8.380 nan 0.000 0.538 68 D N -2.549 117.217 120.400 -1.057 0.000 2.599 68 D HA 0.128 4.768 4.640 -0.000 0.000 0.252 68 D C 0.310 175.956 176.300 -1.090 0.000 1.232 68 D CA -0.722 52.777 54.000 -0.835 0.000 0.819 68 D CB 0.329 40.903 40.800 -0.377 0.000 1.401 68 D HN -0.174 nan 8.370 nan 0.000 0.429 69 Y N 0.259 120.330 120.300 -0.381 0.000 2.293 69 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 69 Y C 1.558 177.459 175.900 0.002 0.000 1.137 69 Y CA 1.420 59.498 58.100 -0.036 0.000 1.202 69 Y CB -0.178 38.414 38.460 0.220 0.000 0.990 69 Y HN 0.447 nan 8.280 nan 0.000 0.537 70 D N -1.049 119.391 120.400 0.066 0.000 2.097 70 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 70 D C 2.126 178.462 176.300 0.060 0.000 0.989 70 D CA 1.944 55.986 54.000 0.070 0.000 0.827 70 D CB -0.593 40.212 40.800 0.008 0.000 0.966 70 D HN 0.256 nan 8.370 nan 0.000 0.456 71 T N 0.992 115.504 114.554 -0.070 0.000 2.708 71 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 71 T C 1.750 176.525 174.700 0.124 0.000 1.037 71 T CA 0.749 62.834 62.100 -0.025 0.000 1.146 71 T CB -0.393 68.402 68.868 -0.121 0.000 0.865 71 T HN 0.031 nan 8.240 nan 0.000 0.435 72 F N 1.969 121.983 119.950 0.107 0.000 2.126 72 F HA 0.000 4.527 4.527 -0.000 0.000 0.299 72 F C 2.730 178.616 175.800 0.144 0.000 1.096 72 F CA 0.224 58.295 58.000 0.118 0.000 1.255 72 F CB -1.550 37.509 39.000 0.098 0.000 0.997 72 F HN 0.169 nan 8.300 nan 0.000 0.479 73 A N -0.002 123.060 122.820 0.402 0.000 1.902 73 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 73 A C 1.981 179.765 177.584 0.334 0.000 1.181 73 A CA 1.976 54.244 52.037 0.386 0.000 0.623 73 A CB -0.815 18.424 19.000 0.398 0.000 0.818 73 A HN 0.275 nan 8.150 nan 0.000 0.443 74 D N 0.139 120.715 120.400 0.293 0.000 2.178 74 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 74 D C 1.220 177.583 176.300 0.106 0.000 0.974 74 D CA 1.081 55.225 54.000 0.239 0.000 0.841 74 D CB -0.352 40.584 40.800 0.227 0.000 0.953 74 D HN 0.370 nan 8.370 nan 0.000 0.478 75 D N 0.383 120.856 120.400 0.121 0.000 2.117 75 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 75 D C 2.278 178.511 176.300 -0.111 0.000 0.987 75 D CA 0.411 54.463 54.000 0.087 0.000 0.829 75 D CB -0.196 40.672 40.800 0.114 0.000 0.961 75 D HN 0.264 nan 8.370 nan 0.000 0.460 76 I N 1.209 121.646 120.570 -0.223 0.000 2.179 76 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 76 I C 2.494 178.312 176.117 -0.498 0.000 1.088 76 I CA 1.066 62.089 61.300 -0.462 0.000 1.357 76 I CB -0.235 37.521 38.000 -0.408 0.000 1.051 76 I HN -0.076 nan 8.210 nan 0.000 0.409 77 A N 0.145 122.769 122.820 -0.325 0.000 1.892 77 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 77 A C 2.265 179.666 177.584 -0.305 0.000 1.188 77 A CA 1.860 53.711 52.037 -0.310 0.000 0.631 77 A CB -0.695 17.929 19.000 -0.627 0.000 0.822 77 A HN 0.505 nan 8.150 nan 0.000 0.447 78 Q N -1.401 118.239 119.800 -0.265 0.000 2.119 78 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 78 Q C 2.096 177.701 176.000 -0.658 0.000 0.972 78 Q CA 1.271 56.893 55.803 -0.302 0.000 0.847 78 Q CB -0.275 28.412 28.738 -0.086 0.000 0.903 78 Q HN 0.604 nan 8.270 nan 0.000 0.433 79 L N 0.698 121.405 121.223 -0.860 0.000 2.046 79 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 79 L C 1.938 178.434 176.870 -0.622 0.000 1.077 79 L CA 1.584 55.779 54.840 -1.075 0.000 0.747 79 L CB -0.330 41.225 42.059 -0.840 0.000 0.896 79 L HN 0.165 nan 8.230 nan 0.000 0.432 80 I N -0.661 119.620 120.570 -0.483 0.000 2.315 80 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 80 I C 2.403 178.376 176.117 -0.240 0.000 1.117 80 I CA 0.863 61.959 61.300 -0.340 0.000 1.404 80 I CB -0.303 37.486 38.000 -0.350 0.000 1.071 80 I HN 0.318 nan 8.210 nan 0.000 0.419 81 E N -0.046 120.017 120.200 -0.229 0.000 2.047 81 E HA -0.288 4.062 4.350 -0.000 0.000 0.191 81 E C 2.020 178.536 176.600 -0.141 0.000 0.987 81 E CA 1.459 57.770 56.400 -0.149 0.000 0.799 81 E CB -0.545 29.086 29.700 -0.116 0.000 0.752 81 E HN 0.569 nan 8.360 nan 0.000 0.449 82 H N 0.661 119.541 119.070 -0.316 0.000 2.353 82 H HA -0.068 4.487 4.556 -0.000 0.000 0.298 82 H C 1.856 177.067 175.328 -0.194 0.000 1.103 82 H CA 1.582 57.463 56.048 -0.278 0.000 1.293 82 H CB -0.099 29.376 29.762 -0.477 0.000 1.372 82 H HN 0.031 nan 8.280 nan 0.000 0.501 83 L N -0.462 120.625 121.223 -0.227 0.000 2.607 83 L HA 0.065 4.405 4.340 -0.000 0.000 0.228 83 L C 0.477 177.266 176.870 -0.136 0.000 1.123 83 L CA 0.471 55.198 54.840 -0.189 0.000 0.890 83 L CB 0.130 42.101 42.059 -0.147 0.000 1.103 83 L HN 0.300 nan 8.230 nan 0.000 0.468 84 D N 1.461 121.782 120.400 -0.132 0.000 2.689 84 D HA -0.203 4.436 4.640 -0.000 0.000 0.237 84 D C -0.078 176.180 176.300 -0.071 0.000 1.148 84 D CA 0.545 54.491 54.000 -0.090 0.000 0.656 84 D CB -0.927 39.829 40.800 -0.073 0.000 1.050 84 D HN 0.155 nan 8.370 nan 0.000 0.426 85 L N 0.076 121.247 121.223 -0.087 0.000 2.426 85 L HA 0.285 4.625 4.340 -0.000 0.000 0.271 85 L C 1.213 178.058 176.870 -0.041 0.000 1.169 85 L CA 0.289 55.090 54.840 -0.066 0.000 0.836 85 L CB 0.764 42.766 42.059 -0.094 0.000 1.112 85 L HN -0.013 nan 8.230 nan 0.000 0.465 86 K N 1.535 121.922 120.400 -0.022 0.000 2.443 86 K HA 0.294 4.613 4.320 -0.000 0.000 0.251 86 K C -0.614 175.987 176.600 0.003 0.000 0.972 86 K CA -0.895 55.388 56.287 -0.006 0.000 0.833 86 K CB 1.740 34.238 32.500 -0.004 0.000 1.317 86 K HN 0.366 nan 8.250 nan 0.000 0.441 87 E N 0.119 120.326 120.200 0.011 0.000 2.269 87 E HA -0.182 4.168 4.350 -0.000 0.000 0.223 87 E C -0.647 175.963 176.600 0.016 0.000 1.244 87 E CA 0.531 56.941 56.400 0.017 0.000 0.713 87 E CB -1.409 28.301 29.700 0.016 0.000 1.178 87 E HN 0.349 nan 8.360 nan 0.000 0.370 88 V N 0.790 120.708 119.914 0.006 0.000 2.614 88 V HA 0.168 4.288 4.120 -0.000 0.000 0.291 88 V C 0.431 176.516 176.094 -0.014 0.000 1.049 88 V CA 0.193 62.482 62.300 -0.019 0.000 1.038 88 V CB 1.462 33.248 31.823 -0.061 0.000 0.980 88 V HN 0.257 nan 8.190 nan 0.000 0.481 89 T N 8.875 123.406 114.554 -0.037 0.000 2.728 89 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 89 T C -0.176 174.429 174.700 -0.158 0.000 0.940 89 T CA -0.084 61.995 62.100 -0.036 0.000 1.013 89 T CB 0.376 69.242 68.868 -0.004 0.000 0.912 89 T HN 0.548 nan 8.240 nan 0.000 0.484 90 L N 3.773 124.925 121.223 -0.118 0.000 2.312 90 L HA 0.622 4.962 4.340 -0.000 0.000 0.281 90 L C -0.362 176.361 176.870 -0.246 0.000 1.070 90 L CA -0.844 53.886 54.840 -0.183 0.000 0.805 90 L CB 1.128 43.146 42.059 -0.069 0.000 1.174 90 L HN 0.305 nan 8.230 nan 0.000 0.434 91 V N 2.065 121.744 119.914 -0.391 0.000 2.482 91 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 91 V C 0.255 176.245 176.094 -0.173 0.000 1.026 91 V CA -0.505 61.572 62.300 -0.373 0.000 0.856 91 V CB 1.628 33.007 31.823 -0.739 0.000 1.001 91 V HN 0.869 nan 8.190 nan 0.000 0.424 92 G N 3.203 112.019 108.800 0.028 0.000 2.461 92 G HA2 0.664 4.624 3.960 -0.000 0.000 0.323 92 G HA3 0.664 4.624 3.960 -0.000 0.000 0.323 92 G C -1.565 173.535 174.900 0.334 0.000 1.229 92 G CA -0.506 44.703 45.100 0.182 0.000 0.941 92 G HN 0.469 nan 8.290 nan 0.000 0.477 93 F N 3.170 123.311 119.950 0.320 0.000 2.436 93 F HA 0.642 5.169 4.527 -0.000 0.000 0.340 93 F C 0.887 176.705 175.800 0.030 0.000 1.113 93 F CA 0.300 58.372 58.000 0.119 0.000 1.022 93 F CB 1.828 40.807 39.000 -0.036 0.000 1.128 93 F HN 0.838 nan 8.300 nan 0.000 0.466 94 S N 4.555 119.700 115.700 -0.926 0.000 4.059 94 S HA -0.387 4.083 4.470 -0.000 0.000 0.624 94 S C 1.503 175.905 174.600 -0.330 0.000 2.019 94 S CA 2.115 59.843 58.200 -0.785 0.000 4.197 94 S CB -1.487 61.047 63.200 -1.111 0.000 0.215 94 S HN 1.114 nan 8.310 nan 0.000 0.609 95 M N 1.141 120.623 119.600 -0.197 0.000 2.358 95 M HA 0.192 4.672 4.480 -0.000 0.000 0.264 95 M C 1.762 178.140 176.300 0.131 0.000 1.064 95 M CA 2.321 57.647 55.300 0.043 0.000 1.093 95 M CB -0.898 31.830 32.600 0.214 0.000 1.401 95 M HN 0.503 nan 8.290 nan 0.000 0.440 96 G N 0.184 109.004 108.800 0.032 0.000 2.598 96 G HA2 0.102 4.062 3.960 -0.000 0.000 0.215 96 G HA3 0.102 4.062 3.960 -0.000 0.000 0.215 96 G C 1.399 176.344 174.900 0.075 0.000 1.131 96 G CA 0.431 45.578 45.100 0.079 0.000 0.785 96 G HN 0.632 nan 8.290 nan 0.000 0.539 97 G N 0.948 109.735 108.800 -0.023 0.000 2.432 97 G HA2 0.021 3.981 3.960 -0.000 0.000 0.219 97 G HA3 0.021 3.981 3.960 -0.000 0.000 0.219 97 G C 1.675 176.424 174.900 -0.250 0.000 1.135 97 G CA 1.227 46.262 45.100 -0.108 0.000 0.767 97 G HN 0.482 nan 8.290 nan 0.000 0.550 98 G N 1.323 109.907 108.800 -0.361 0.000 2.408 98 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 98 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 98 G C 1.458 176.292 174.900 -0.110 0.000 1.150 98 G CA 1.475 46.035 45.100 -0.899 0.000 0.776 98 G HN 0.550 nan 8.290 nan 0.000 0.542 99 D N 0.967 121.588 120.400 0.368 0.000 2.249 99 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 99 D C 2.563 179.048 176.300 0.309 0.000 0.962 99 D CA 1.185 55.477 54.000 0.487 0.000 0.860 99 D CB -0.841 40.303 40.800 0.574 0.000 0.955 99 D HN 0.397 nan 8.370 nan 0.000 0.505 100 V N -0.950 119.079 119.914 0.192 0.000 2.427 100 V HA -0.019 4.101 4.120 -0.000 0.000 0.248 100 V C 2.540 178.738 176.094 0.173 0.000 1.051 100 V CA 1.448 63.848 62.300 0.166 0.000 1.048 100 V CB -1.262 30.608 31.823 0.079 0.000 0.666 100 V HN 0.250 nan 8.190 nan 0.000 0.456 101 A N 0.980 123.837 122.820 0.062 0.000 1.873 101 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 101 A C 2.382 180.043 177.584 0.128 0.000 1.186 101 A CA 2.100 54.161 52.037 0.040 0.000 0.616 101 A CB -0.658 18.282 19.000 -0.101 0.000 0.823 101 A HN 0.525 nan 8.150 nan 0.000 0.442 102 R N -1.294 119.329 120.500 0.205 0.000 2.148 102 R HA -0.135 4.205 4.340 -0.000 0.000 0.227 102 R C 1.831 178.272 176.300 0.235 0.000 1.103 102 R CA 1.766 58.020 56.100 0.256 0.000 0.983 102 R CB -1.032 29.496 30.300 0.380 0.000 0.874 102 R HN 0.653 nan 8.270 nan 0.000 0.451 103 Y N 0.175 120.586 120.300 0.186 0.000 2.145 103 Y HA -0.116 4.434 4.550 -0.000 0.000 0.286 103 Y C 1.715 177.722 175.900 0.179 0.000 1.145 103 Y CA 1.926 60.151 58.100 0.208 0.000 1.148 103 Y CB -0.268 38.264 38.460 0.119 0.000 0.981 103 Y HN 0.045 nan 8.280 nan 0.000 0.507 104 I N 0.467 120.995 120.570 -0.070 0.000 2.226 104 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 104 I C 2.712 178.745 176.117 -0.140 0.000 1.100 104 I CA 1.296 62.495 61.300 -0.168 0.000 1.374 104 I CB -0.804 37.200 38.000 0.006 0.000 1.057 104 I HN 0.360 nan 8.210 nan 0.000 0.413 105 A N 0.666 123.456 122.820 -0.050 0.000 1.940 105 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 105 A C 2.394 179.912 177.584 -0.110 0.000 1.176 105 A CA 1.633 53.640 52.037 -0.049 0.000 0.631 105 A CB -0.483 18.521 19.000 0.007 0.000 0.814 105 A HN 0.347 nan 8.150 nan 0.000 0.446 106 R N -2.203 118.203 120.500 -0.157 0.000 2.112 106 R HA 0.076 4.416 4.340 -0.000 0.000 0.216 106 R C 1.496 177.488 176.300 -0.513 0.000 1.080 106 R CA 1.076 56.990 56.100 -0.310 0.000 0.996 106 R CB -0.060 30.038 30.300 -0.337 0.000 0.902 106 R HN 0.627 nan 8.270 nan 0.000 0.449 107 H N -0.989 117.902 119.070 -0.297 0.000 2.874 107 H HA 0.257 4.813 4.556 -0.000 0.000 0.264 107 H C 0.867 176.023 175.328 -0.286 0.000 1.007 107 H CA 0.724 56.578 56.048 -0.323 0.000 1.207 107 H CB 1.152 30.606 29.762 -0.514 0.000 1.487 107 H HN 0.323 nan 8.280 nan 0.000 0.505 108 G N 0.976 109.656 108.800 -0.200 0.000 2.828 108 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.463 108 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.463 108 G C 0.610 175.435 174.900 -0.125 0.000 1.394 108 G CA 0.137 45.162 45.100 -0.126 0.000 0.862 108 G HN 0.389 nan 8.290 nan 0.000 0.540 109 S N -0.996 114.678 115.700 -0.043 0.000 2.602 109 S HA 0.581 5.051 4.470 -0.000 0.000 0.240 109 S C 2.060 176.680 174.600 0.033 0.000 0.992 109 S CA 0.924 59.130 58.200 0.010 0.000 0.971 109 S CB 0.857 64.069 63.200 0.020 0.000 0.855 109 S HN 2.151 nan 8.310 nan 0.000 0.481 110 A N 2.713 125.548 122.820 0.024 0.000 1.978 110 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 110 A C 2.226 179.835 177.584 0.042 0.000 1.170 110 A CA 1.028 53.081 52.037 0.027 0.000 0.636 110 A CB -0.415 18.597 19.000 0.020 0.000 0.810 110 A HN 0.571 nan 8.150 nan 0.000 0.448 111 R N -1.061 119.481 120.500 0.071 0.000 2.317 111 R HA 0.208 4.548 4.340 -0.000 0.000 0.208 111 R C -0.744 175.596 176.300 0.068 0.000 0.914 111 R CA -0.045 56.096 56.100 0.068 0.000 1.060 111 R CB 0.344 30.692 30.300 0.081 0.000 1.015 111 R HN 0.299 nan 8.270 nan 0.000 0.498 112 V N 0.394 120.357 119.914 0.082 0.000 2.417 112 V HA 0.299 4.419 4.120 -0.000 0.000 0.291 112 V C 0.623 176.750 176.094 0.056 0.000 1.024 112 V CA -0.313 62.036 62.300 0.081 0.000 0.861 112 V CB 1.537 33.437 31.823 0.129 0.000 0.985 112 V HN 0.153 nan 8.190 nan 0.000 0.436 113 A N 3.546 126.393 122.820 0.044 0.000 2.030 113 A HA 0.688 5.008 4.320 -0.000 0.000 0.215 113 A C 1.016 178.631 177.584 0.053 0.000 1.164 113 A CA 0.906 52.961 52.037 0.031 0.000 0.697 113 A CB 0.097 19.104 19.000 0.012 0.000 0.827 113 A HN 1.226 nan 8.150 nan 0.000 0.457 114 G N -1.748 107.114 108.800 0.104 0.000 2.547 114 G HA2 0.503 4.463 3.960 -0.000 0.000 0.291 114 G HA3 0.503 4.463 3.960 -0.000 0.000 0.291 114 G C -2.086 172.935 174.900 0.201 0.000 1.471 114 G CA -0.342 44.894 45.100 0.227 0.000 0.798 114 G HN 0.703 nan 8.290 nan 0.000 0.504 115 L N 0.338 121.678 121.223 0.195 0.000 2.431 115 L HA 0.859 5.199 4.340 -0.000 0.000 0.266 115 L C -1.142 175.624 176.870 -0.172 0.000 0.978 115 L CA -0.805 54.043 54.840 0.014 0.000 0.822 115 L CB 2.311 44.383 42.059 0.021 0.000 1.310 115 L HN 0.509 nan 8.230 nan 0.000 0.409 116 V N 5.957 125.745 119.914 -0.210 0.000 2.531 116 V HA 0.508 4.628 4.120 -0.000 0.000 0.301 116 V C -0.545 175.475 176.094 -0.124 0.000 1.034 116 V CA -0.474 61.656 62.300 -0.282 0.000 0.865 116 V CB 1.792 33.416 31.823 -0.331 0.000 0.995 116 V HN 0.605 nan 8.190 nan 0.000 0.424 117 L N 6.205 127.377 121.223 -0.084 0.000 2.318 117 L HA 0.575 4.915 4.340 -0.000 0.000 0.277 117 L C -0.834 176.066 176.870 0.050 0.000 1.008 117 L CA -0.279 54.552 54.840 -0.015 0.000 0.846 117 L CB 1.333 43.377 42.059 -0.026 0.000 1.220 117 L HN 0.433 nan 8.230 nan 0.000 0.423 118 L N 3.364 124.658 121.223 0.118 0.000 2.280 118 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 118 L C 1.182 178.120 176.870 0.113 0.000 1.023 118 L CA -0.590 54.385 54.840 0.225 0.000 0.819 118 L CB 1.498 43.729 42.059 0.287 0.000 1.212 118 L HN 0.842 nan 8.230 nan 0.000 0.420 119 G N 2.587 111.356 108.800 -0.050 0.000 2.379 119 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.297 119 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.297 119 G C 0.381 175.100 174.900 -0.301 0.000 1.004 119 G CA 0.446 45.206 45.100 -0.565 0.000 0.921 119 G HN 0.875 nan 8.290 nan 0.000 0.511 120 A N -0.857 121.902 122.820 -0.100 0.000 2.302 120 A HA 0.727 5.047 4.320 -0.000 0.000 0.285 120 A C 1.680 179.189 177.584 -0.124 0.000 1.105 120 A CA 0.270 52.232 52.037 -0.125 0.000 0.816 120 A CB 1.083 20.028 19.000 -0.091 0.000 1.067 120 A HN 1.556 nan 8.150 nan 0.000 0.489 121 V N 0.111 119.870 119.914 -0.260 0.000 3.141 121 V HA -0.013 4.107 4.120 -0.000 0.000 0.265 121 V C 1.054 177.067 176.094 -0.135 0.000 1.126 121 V CA 1.321 63.439 62.300 -0.304 0.000 1.141 121 V CB -2.238 29.443 31.823 -0.237 0.000 0.743 121 V HN 0.916 nan 8.190 nan 0.000 0.492 122 T N -0.469 113.963 114.554 -0.204 0.000 2.932 122 T HA 0.257 4.607 4.350 -0.000 0.000 0.312 122 T C -1.100 173.578 174.700 -0.036 0.000 1.071 122 T CA -0.492 61.523 62.100 -0.142 0.000 1.128 122 T CB 0.922 69.651 68.868 -0.231 0.000 0.984 122 T HN 0.389 nan 8.240 nan 0.000 0.549 123 P HA 0.282 nan 4.420 nan 0.000 0.245 123 P C -0.198 177.172 177.300 0.117 0.000 1.203 123 P CA 0.066 63.189 63.100 0.037 0.000 0.792 123 P CB 0.184 31.866 31.700 -0.029 0.000 0.997 124 L N -2.224 119.033 121.223 0.056 0.000 2.612 124 L HA 0.394 4.734 4.340 -0.000 0.000 0.256 124 L C -0.454 176.550 176.870 0.224 0.000 0.949 124 L CA -0.933 53.941 54.840 0.057 0.000 0.867 124 L CB 1.076 42.961 42.059 -0.290 0.000 1.417 124 L HN -0.225 nan 8.230 nan 0.000 0.414 125 F N 1.376 121.389 119.950 0.105 0.000 2.539 125 F HA 0.551 5.078 4.527 -0.000 0.000 0.277 125 F C 1.166 177.112 175.800 0.243 0.000 0.925 125 F CA 0.223 58.327 58.000 0.175 0.000 1.193 125 F CB 0.735 39.824 39.000 0.149 0.000 1.128 125 F HN 0.650 nan 8.300 nan 0.000 0.740 126 G N 1.118 110.034 108.800 0.194 0.000 2.537 126 G HA2 0.269 4.229 3.960 -0.000 0.000 0.273 126 G HA3 0.269 4.229 3.960 -0.000 0.000 0.273 126 G C -0.990 174.024 174.900 0.190 0.000 1.189 126 G CA -0.503 44.685 45.100 0.147 0.000 0.881 126 G HN 0.326 nan 8.290 nan 0.000 0.535 127 Q N -0.004 119.893 119.800 0.161 0.000 2.395 127 Q HA 0.222 4.562 4.340 -0.000 0.000 0.271 127 Q C -0.128 175.940 176.000 0.113 0.000 1.026 127 Q CA 0.326 56.218 55.803 0.149 0.000 0.900 127 Q CB 0.715 29.499 28.738 0.077 0.000 1.266 127 Q HN 0.231 nan 8.270 nan 0.000 0.430 128 K N 1.721 122.206 120.400 0.142 0.000 2.433 128 K HA 0.303 4.623 4.320 -0.000 0.000 0.252 128 K C -2.030 174.615 176.600 0.075 0.000 1.015 128 K CA -2.115 54.219 56.287 0.078 0.000 0.860 128 K CB 0.913 33.445 32.500 0.054 0.000 1.359 128 K HN 0.168 nan 8.250 nan 0.000 0.452 129 P HA -0.160 nan 4.420 nan 0.000 0.218 129 P C 0.366 177.694 177.300 0.047 0.000 1.148 129 P CA 1.419 64.538 63.100 0.031 0.000 0.822 129 P CB 0.205 31.913 31.700 0.014 0.000 0.784 130 D N -3.097 117.344 120.400 0.069 0.000 2.342 130 D HA -0.054 4.586 4.640 -0.000 0.000 0.221 130 D C -0.230 176.182 176.300 0.188 0.000 1.101 130 D CA -0.185 53.867 54.000 0.088 0.000 0.837 130 D CB -0.549 40.290 40.800 0.064 0.000 0.938 130 D HN 0.184 nan 8.370 nan 0.000 0.508 131 Y N 0.904 121.200 120.300 -0.007 0.000 2.512 131 Y HA 0.250 4.800 4.550 -0.000 0.000 0.326 131 Y C -2.037 173.866 175.900 0.004 0.000 1.008 131 Y CA -1.970 56.130 58.100 -0.001 0.000 1.139 131 Y CB 1.401 39.864 38.460 0.006 0.000 1.137 131 Y HN -0.174 nan 8.280 nan 0.000 0.630 132 P HA -0.205 nan 4.420 nan 0.000 0.225 132 P C 0.964 178.182 177.300 -0.137 0.000 1.148 132 P CA 1.217 64.281 63.100 -0.061 0.000 0.779 132 P CB 0.316 31.985 31.700 -0.051 0.000 0.780 133 Q N 0.128 119.745 119.800 -0.306 0.000 2.436 133 Q HA 0.040 4.380 4.340 -0.000 0.000 0.209 133 Q C 1.099 176.948 176.000 -0.252 0.000 0.965 133 Q CA 0.698 56.309 55.803 -0.320 0.000 0.910 133 Q CB -1.055 27.418 28.738 -0.442 0.000 0.980 133 Q HN 0.052 nan 8.270 nan 0.000 0.491 134 G N 1.226 109.918 108.800 -0.181 0.000 2.653 134 G HA2 0.318 4.278 3.960 -0.000 0.000 0.265 134 G HA3 0.318 4.278 3.960 -0.000 0.000 0.265 134 G C -0.497 174.461 174.900 0.097 0.000 1.237 134 G CA -0.560 44.617 45.100 0.128 0.000 0.946 134 G HN 0.114 nan 8.290 nan 0.000 0.522 135 V N 2.493 122.497 119.914 0.150 0.000 2.521 135 V HA 0.127 4.247 4.120 -0.000 0.000 0.286 135 V C -1.662 174.433 176.094 0.002 0.000 1.034 135 V CA -0.908 61.394 62.300 0.003 0.000 1.045 135 V CB 1.075 32.791 31.823 -0.178 0.000 0.974 135 V HN 0.496 nan 8.190 nan 0.000 0.480 136 P HA 0.066 nan 4.420 nan 0.000 0.264 136 P C 1.010 178.290 177.300 -0.033 0.000 1.183 136 P CA 0.172 63.250 63.100 -0.038 0.000 0.763 136 P CB 0.508 32.169 31.700 -0.063 0.000 0.807 137 L N 1.765 123.022 121.223 0.057 0.000 2.131 137 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 137 L C 1.899 178.796 176.870 0.046 0.000 1.092 137 L CA 1.644 56.563 54.840 0.131 0.000 0.759 137 L CB -0.671 41.426 42.059 0.064 0.000 0.903 137 L HN 0.405 nan 8.230 nan 0.000 0.435 138 D N -0.203 120.187 120.400 -0.017 0.000 2.221 138 D HA -0.165 4.475 4.640 -0.000 0.000 0.204 138 D C 2.085 178.335 176.300 -0.083 0.000 0.982 138 D CA 0.776 54.759 54.000 -0.029 0.000 0.857 138 D CB 0.228 41.016 40.800 -0.020 0.000 0.934 138 D HN 0.031 nan 8.370 nan 0.000 0.475 139 V N -0.194 119.584 119.914 -0.226 0.000 2.343 139 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 139 V C 1.866 177.635 176.094 -0.542 0.000 1.051 139 V CA 1.464 63.524 62.300 -0.401 0.000 1.036 139 V CB -0.616 30.801 31.823 -0.678 0.000 0.654 139 V HN 0.241 nan 8.190 nan 0.000 0.451 140 F N 0.586 120.316 119.950 -0.367 0.000 2.259 140 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 140 F C 2.383 178.093 175.800 -0.149 0.000 1.088 140 F CA 0.930 58.680 58.000 -0.416 0.000 1.358 140 F CB -1.064 37.699 39.000 -0.395 0.000 1.040 140 F HN 0.073 nan 8.300 nan 0.000 0.505 141 A N 0.536 123.394 122.820 0.064 0.000 1.902 141 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 141 A C 2.335 179.978 177.584 0.097 0.000 1.181 141 A CA 1.481 53.554 52.037 0.060 0.000 0.623 141 A CB -0.620 18.400 19.000 0.034 0.000 0.818 141 A HN 0.296 nan 8.150 nan 0.000 0.443 142 R N -1.772 118.799 120.500 0.118 0.000 2.092 142 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 142 R C 1.843 178.340 176.300 0.329 0.000 1.119 142 R CA 1.346 57.561 56.100 0.192 0.000 0.970 142 R CB -0.456 29.957 30.300 0.189 0.000 0.864 142 R HN 0.492 nan 8.270 nan 0.000 0.440 143 F N 1.648 121.663 119.950 0.108 0.000 2.091 143 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 143 F C 2.168 177.912 175.800 -0.094 0.000 1.103 143 F CA 1.361 59.410 58.000 0.083 0.000 1.228 143 F CB -0.470 38.608 39.000 0.131 0.000 0.984 143 F HN -0.070 nan 8.300 nan 0.000 0.477 144 K N -0.863 119.642 120.400 0.174 0.000 2.057 144 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 144 K C 2.011 178.627 176.600 0.028 0.000 1.050 144 K CA 1.759 58.079 56.287 0.054 0.000 0.935 144 K CB -0.596 31.924 32.500 0.034 0.000 0.715 144 K HN 0.184 nan 8.250 nan 0.000 0.439 145 T N 1.600 116.191 114.554 0.063 0.000 2.684 145 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 145 T C 1.619 176.348 174.700 0.049 0.000 1.036 145 T CA 1.468 63.601 62.100 0.056 0.000 1.148 145 T CB -0.148 68.765 68.868 0.074 0.000 0.863 145 T HN 0.338 nan 8.240 nan 0.000 0.436 146 E N 0.694 120.935 120.200 0.068 0.000 2.106 146 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 146 E C 2.263 178.857 176.600 -0.010 0.000 0.984 146 E CA 0.753 57.206 56.400 0.088 0.000 0.806 146 E CB -0.293 29.557 29.700 0.250 0.000 0.750 146 E HN 0.409 nan 8.360 nan 0.000 0.458 147 L N 0.609 121.722 121.223 -0.184 0.000 2.083 147 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 147 L C 2.218 179.048 176.870 -0.068 0.000 1.083 147 L CA 0.892 55.606 54.840 -0.209 0.000 0.752 147 L CB -0.220 41.685 42.059 -0.257 0.000 0.899 147 L HN 0.139 nan 8.230 nan 0.000 0.433 148 L N -0.453 120.753 121.223 -0.030 0.000 2.599 148 L HA -0.078 4.262 4.340 -0.000 0.000 0.230 148 L C 2.378 179.257 176.870 0.014 0.000 1.141 148 L CA 0.466 55.306 54.840 0.001 0.000 0.877 148 L CB -0.271 41.795 42.059 0.013 0.000 1.009 148 L HN 0.251 nan 8.230 nan 0.000 0.447 149 K N -0.169 120.242 120.400 0.019 0.000 2.172 149 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 149 K C -0.012 176.606 176.600 0.031 0.000 1.040 149 K CA 0.828 57.133 56.287 0.031 0.000 0.974 149 K CB 0.642 33.169 32.500 0.046 0.000 0.857 149 K HN 0.013 nan 8.250 nan 0.000 0.464 150 D N 0.279 120.702 120.400 0.039 0.000 2.584 150 D HA 0.068 4.708 4.640 -0.000 0.000 0.238 150 D C 0.457 176.794 176.300 0.062 0.000 1.302 150 D CA -0.244 53.783 54.000 0.046 0.000 0.884 150 D CB 0.707 41.542 40.800 0.059 0.000 1.456 150 D HN 0.322 nan 8.370 nan 0.000 0.528 151 R N 1.765 122.277 120.500 0.020 0.000 2.115 151 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 151 R C 1.631 177.962 176.300 0.051 0.000 1.111 151 R CA 1.400 57.505 56.100 0.007 0.000 0.976 151 R CB -0.194 30.069 30.300 -0.062 0.000 0.870 151 R HN 0.149 nan 8.270 nan 0.000 0.445 152 A N 1.277 124.114 122.820 0.030 0.000 1.865 152 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 152 A C 2.232 179.846 177.584 0.049 0.000 1.191 152 A CA 1.691 53.742 52.037 0.023 0.000 0.623 152 A CB -0.618 18.388 19.000 0.010 0.000 0.826 152 A HN 0.429 nan 8.150 nan 0.000 0.444 153 Q N -1.327 118.512 119.800 0.064 0.000 2.119 153 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 153 Q C 1.670 177.720 176.000 0.085 0.000 0.972 153 Q CA 1.666 57.506 55.803 0.062 0.000 0.847 153 Q CB -0.589 28.183 28.738 0.057 0.000 0.903 153 Q HN 0.630 nan 8.270 nan 0.000 0.433 154 F N 0.023 119.960 119.950 -0.022 0.000 2.065 154 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 154 F C 1.700 177.478 175.800 -0.036 0.000 1.112 154 F CA 1.739 59.717 58.000 -0.036 0.000 1.212 154 F CB -0.192 38.764 39.000 -0.074 0.000 0.975 154 F HN 0.110 nan 8.300 nan 0.000 0.476 155 I N -0.715 119.958 120.570 0.171 0.000 2.163 155 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 155 I C 2.734 178.870 176.117 0.031 0.000 1.085 155 I CA 1.638 62.967 61.300 0.048 0.000 1.347 155 I CB -0.809 37.179 38.000 -0.020 0.000 1.044 155 I HN 0.212 nan 8.210 nan 0.000 0.408 156 S N 0.377 116.090 115.700 0.022 0.000 2.368 156 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 156 S C 1.717 176.324 174.600 0.012 0.000 1.030 156 S CA 1.773 59.987 58.200 0.024 0.000 0.999 156 S CB -0.283 62.929 63.200 0.020 0.000 0.844 156 S HN 0.381 nan 8.310 nan 0.000 0.459 157 D N 0.036 120.415 120.400 -0.035 0.000 2.224 157 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 157 D C 1.463 177.718 176.300 -0.075 0.000 0.965 157 D CA 0.573 54.533 54.000 -0.066 0.000 0.852 157 D CB -0.404 40.325 40.800 -0.118 0.000 0.947 157 D HN 0.516 nan 8.370 nan 0.000 0.494 158 F N 1.542 121.315 119.950 -0.294 0.000 2.365 158 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 158 F C 1.881 177.650 175.800 -0.053 0.000 1.090 158 F CA 0.634 58.478 58.000 -0.261 0.000 1.408 158 F CB 0.129 38.923 39.000 -0.342 0.000 1.060 158 F HN -0.155 nan 8.300 nan 0.000 0.534 159 N N 0.906 119.634 118.700 0.047 0.000 2.094 159 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 159 N C 2.028 177.638 175.510 0.167 0.000 1.023 159 N CA 1.529 54.671 53.050 0.154 0.000 0.857 159 N CB -0.774 37.854 38.487 0.234 0.000 1.013 159 N HN 0.421 nan 8.380 nan 0.000 0.426 160 A N 1.693 124.553 122.820 0.067 0.000 1.845 160 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 160 A C -0.303 177.289 177.584 0.013 0.000 1.195 160 A CA 1.703 53.776 52.037 0.060 0.000 0.616 160 A CB -1.586 17.428 19.000 0.024 0.000 0.832 160 A HN 0.283 nan 8.150 nan 0.000 0.443 161 P HA -0.109 nan 4.420 nan 0.000 0.221 161 P C 1.535 178.748 177.300 -0.145 0.000 1.150 161 P CA 0.876 63.916 63.100 -0.101 0.000 0.800 161 P CB -0.210 31.410 31.700 -0.133 0.000 0.787 162 F N 0.207 119.874 119.950 -0.471 0.000 2.102 162 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 162 F C 1.856 177.489 175.800 -0.279 0.000 1.105 162 F CA 1.584 59.293 58.000 -0.486 0.000 1.239 162 F CB -0.543 38.027 39.000 -0.717 0.000 0.991 162 F HN -0.240 nan 8.300 nan 0.000 0.474 163 Y N 0.542 120.826 120.300 -0.026 0.000 2.511 163 Y HA 0.270 4.820 4.550 -0.000 0.000 0.279 163 Y C 1.811 177.683 175.900 -0.046 0.000 1.157 163 Y CA 0.228 58.278 58.100 -0.084 0.000 1.300 163 Y CB -0.330 38.144 38.460 0.022 0.000 1.052 163 Y HN 0.237 nan 8.280 nan 0.000 0.529 164 G N 0.274 109.124 108.800 0.084 0.000 2.176 164 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 164 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 164 G C 0.862 175.805 174.900 0.071 0.000 1.024 164 G CA 0.541 45.680 45.100 0.064 0.000 0.755 164 G HN 0.263 nan 8.290 nan 0.000 0.507 165 I N 1.766 122.390 120.570 0.090 0.000 2.286 165 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 165 I C 2.425 178.565 176.117 0.038 0.000 1.115 165 I CA 1.885 63.223 61.300 0.063 0.000 1.392 165 I CB -1.054 36.991 38.000 0.074 0.000 1.065 165 I HN 0.592 nan 8.210 nan 0.000 0.418 166 N N 1.612 120.332 118.700 0.035 0.000 2.571 166 N HA -0.167 4.573 4.740 -0.000 0.000 0.189 166 N C 0.685 176.208 175.510 0.022 0.000 1.154 166 N CA 0.691 53.755 53.050 0.023 0.000 0.907 166 N CB -0.167 38.331 38.487 0.018 0.000 0.977 166 N HN 0.290 nan 8.380 nan 0.000 0.449 167 K N -0.107 120.308 120.400 0.026 0.000 2.896 167 K HA 0.264 4.584 4.320 -0.000 0.000 0.210 167 K C 0.521 177.134 176.600 0.023 0.000 1.116 167 K CA 0.039 56.340 56.287 0.024 0.000 1.050 167 K CB 0.308 32.825 32.500 0.028 0.000 0.812 167 K HN 0.246 nan 8.250 nan 0.000 0.462 168 G N 1.422 110.233 108.800 0.018 0.000 2.155 168 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 168 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 168 G C 0.164 175.070 174.900 0.011 0.000 0.983 168 G CA 0.207 45.314 45.100 0.011 0.000 0.676 168 G HN 0.310 nan 8.290 nan 0.000 0.528 169 Q N -0.544 119.271 119.800 0.025 0.000 2.394 169 Q HA 0.506 4.846 4.340 -0.000 0.000 0.248 169 Q C 0.259 176.256 176.000 -0.004 0.000 0.992 169 Q CA -0.108 55.708 55.803 0.022 0.000 0.888 169 Q CB 1.871 30.645 28.738 0.060 0.000 1.257 169 Q HN 0.286 nan 8.270 nan 0.000 0.462 170 V N 2.045 121.938 119.914 -0.035 0.000 2.409 170 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 170 V C -0.381 175.654 176.094 -0.098 0.000 1.020 170 V CA -0.573 61.692 62.300 -0.057 0.000 0.848 170 V CB 1.878 33.665 31.823 -0.060 0.000 0.990 170 V HN 0.464 nan 8.190 nan 0.000 0.430 171 V N 3.962 123.802 119.914 -0.122 0.000 2.686 171 V HA 0.451 4.571 4.120 -0.000 0.000 0.306 171 V C 0.233 176.222 176.094 -0.176 0.000 1.065 171 V CA -0.648 61.522 62.300 -0.218 0.000 0.894 171 V CB 2.557 34.136 31.823 -0.406 0.000 1.004 171 V HN 0.969 nan 8.190 nan 0.000 0.424 172 S N 3.304 118.906 115.700 -0.164 0.000 2.589 172 S HA 0.123 4.593 4.470 -0.000 0.000 0.265 172 S C 0.953 175.494 174.600 -0.098 0.000 1.342 172 S CA -0.133 58.002 58.200 -0.109 0.000 1.005 172 S CB 0.714 63.859 63.200 -0.092 0.000 0.909 172 S HN 0.736 nan 8.310 nan 0.000 0.555 173 Q N 1.658 121.422 119.800 -0.061 0.000 2.096 173 Q HA -0.018 4.322 4.340 -0.000 0.000 0.204 173 Q C 2.350 178.327 176.000 -0.038 0.000 0.982 173 Q CA 1.545 57.324 55.803 -0.041 0.000 0.850 173 Q CB -1.012 27.710 28.738 -0.026 0.000 0.901 173 Q HN 0.944 nan 8.270 nan 0.000 0.422 174 G N 0.640 109.415 108.800 -0.041 0.000 2.476 174 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 174 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 174 G C 1.539 176.419 174.900 -0.033 0.000 1.164 174 G CA 1.104 46.187 45.100 -0.029 0.000 0.768 174 G HN 0.258 nan 8.290 nan 0.000 0.560 175 V N 0.526 120.397 119.914 -0.071 0.000 2.343 175 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 175 V C 2.920 178.980 176.094 -0.057 0.000 1.051 175 V CA 2.259 64.503 62.300 -0.092 0.000 1.036 175 V CB -0.562 31.127 31.823 -0.223 0.000 0.654 175 V HN 0.452 nan 8.190 nan 0.000 0.451 176 Q N -0.608 119.154 119.800 -0.065 0.000 2.084 176 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 176 Q C 2.349 178.373 176.000 0.040 0.000 0.978 176 Q CA 2.058 57.877 55.803 0.027 0.000 0.844 176 Q CB -0.379 28.370 28.738 0.019 0.000 0.898 176 Q HN 0.593 nan 8.270 nan 0.000 0.426 177 T N 0.747 115.308 114.554 0.011 0.000 2.777 177 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 177 T C 1.757 176.462 174.700 0.008 0.000 1.040 177 T CA 1.297 63.402 62.100 0.008 0.000 1.141 177 T CB -0.154 68.713 68.868 -0.002 0.000 0.868 177 T HN 0.319 nan 8.240 nan 0.000 0.444 178 Q N 0.281 120.086 119.800 0.009 0.000 2.096 178 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 178 Q C 2.222 178.227 176.000 0.009 0.000 0.982 178 Q CA 1.687 57.494 55.803 0.007 0.000 0.850 178 Q CB -0.217 28.530 28.738 0.015 0.000 0.901 178 Q HN 0.454 nan 8.270 nan 0.000 0.422 179 T N 1.520 116.101 114.554 0.044 0.000 2.708 179 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 179 T C 1.700 176.395 174.700 -0.008 0.000 1.037 179 T CA 1.290 63.417 62.100 0.044 0.000 1.146 179 T CB -0.349 68.616 68.868 0.160 0.000 0.865 179 T HN 0.243 nan 8.240 nan 0.000 0.435 180 L N 1.269 122.497 121.223 0.008 0.000 2.046 180 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 180 L C 2.584 179.436 176.870 -0.029 0.000 1.077 180 L CA 1.848 56.680 54.840 -0.013 0.000 0.747 180 L CB -0.886 41.175 42.059 0.003 0.000 0.896 180 L HN 0.297 nan 8.230 nan 0.000 0.432 181 Q N -0.545 119.240 119.800 -0.024 0.000 2.084 181 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 181 Q C 2.262 178.233 176.000 -0.048 0.000 0.978 181 Q CA 2.345 58.129 55.803 -0.033 0.000 0.844 181 Q CB -0.254 28.468 28.738 -0.027 0.000 0.898 181 Q HN 0.648 nan 8.270 nan 0.000 0.426 182 I N 0.770 121.308 120.570 -0.054 0.000 2.202 182 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 182 I C 2.467 178.541 176.117 -0.070 0.000 1.091 182 I CA 0.971 62.227 61.300 -0.072 0.000 1.368 182 I CB -0.403 37.543 38.000 -0.089 0.000 1.058 182 I HN 0.316 nan 8.210 nan 0.000 0.410 183 A N 0.716 123.490 122.820 -0.077 0.000 1.972 183 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 183 A C 2.253 179.785 177.584 -0.087 0.000 1.169 183 A CA 1.347 53.331 52.037 -0.089 0.000 0.635 183 A CB -0.791 18.127 19.000 -0.137 0.000 0.810 183 A HN 0.417 nan 8.150 nan 0.000 0.446 184 L N -0.544 120.635 121.223 -0.074 0.000 2.291 184 L HA -0.100 4.240 4.340 -0.000 0.000 0.214 184 L C 2.250 179.074 176.870 -0.076 0.000 1.120 184 L CA 0.431 55.229 54.840 -0.069 0.000 0.799 184 L CB -0.472 41.557 42.059 -0.050 0.000 0.925 184 L HN 0.379 nan 8.230 nan 0.000 0.446 185 L N 0.007 121.184 121.223 -0.075 0.000 2.127 185 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 185 L C 1.645 178.449 176.870 -0.110 0.000 1.089 185 L CA 0.252 55.043 54.840 -0.081 0.000 0.757 185 L CB -0.761 41.251 42.059 -0.078 0.000 0.899 185 L HN 0.214 nan 8.230 nan 0.000 0.434 186 A N -0.055 122.678 122.820 -0.144 0.000 2.406 186 A HA 0.203 4.523 4.320 -0.000 0.000 0.243 186 A C 0.581 177.996 177.584 -0.283 0.000 1.082 186 A CA 0.005 51.861 52.037 -0.302 0.000 0.786 186 A CB 0.314 19.054 19.000 -0.433 0.000 1.029 186 A HN 0.169 nan 8.150 nan 0.000 0.495 187 S N 0.337 115.821 115.700 -0.360 0.000 2.549 187 S HA 0.163 4.633 4.470 -0.000 0.000 0.279 187 S C 1.145 175.626 174.600 -0.199 0.000 1.321 187 S CA -0.287 57.781 58.200 -0.221 0.000 1.054 187 S CB 0.133 63.220 63.200 -0.188 0.000 0.899 187 S HN 1.085 nan 8.310 nan 0.000 0.497 188 L N 5.157 126.321 121.223 -0.098 0.000 2.013 188 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 188 L C 2.308 179.150 176.870 -0.046 0.000 1.073 188 L CA 2.354 57.159 54.840 -0.059 0.000 0.753 188 L CB -0.977 41.074 42.059 -0.014 0.000 0.890 188 L HN 0.824 nan 8.230 nan 0.000 0.432 189 K N 0.146 120.527 120.400 -0.031 0.000 2.026 189 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 189 K C 1.996 178.531 176.600 -0.108 0.000 1.048 189 K CA 1.901 58.140 56.287 -0.079 0.000 0.929 189 K CB -0.841 31.624 32.500 -0.059 0.000 0.713 189 K HN 0.431 nan 8.250 nan 0.000 0.439 190 A N -0.296 122.457 122.820 -0.111 0.000 1.933 190 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 190 A C 2.296 179.961 177.584 0.136 0.000 1.175 190 A CA 2.219 54.229 52.037 -0.046 0.000 0.628 190 A CB -1.136 17.732 19.000 -0.220 0.000 0.814 190 A HN 0.468 nan 8.150 nan 0.000 0.444 191 T N -0.442 114.148 114.554 0.060 0.000 2.746 191 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 191 T C 1.869 176.829 174.700 0.434 0.000 1.039 191 T CA 1.648 63.957 62.100 0.348 0.000 1.142 191 T CB -0.306 68.593 68.868 0.051 0.000 0.866 191 T HN 0.174 nan 8.240 nan 0.000 0.444 192 V N 1.598 121.607 119.914 0.158 0.000 2.379 192 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 192 V C 2.305 178.382 176.094 -0.029 0.000 1.044 192 V CA 1.533 63.871 62.300 0.064 0.000 1.036 192 V CB -0.503 31.316 31.823 -0.006 0.000 0.664 192 V HN 0.353 nan 8.190 nan 0.000 0.453 193 D N -0.500 119.872 120.400 -0.047 0.000 2.178 193 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 193 D C 2.136 178.370 176.300 -0.111 0.000 0.980 193 D CA 1.381 55.317 54.000 -0.108 0.000 0.842 193 D CB -0.412 40.316 40.800 -0.119 0.000 0.948 193 D HN 0.425 nan 8.370 nan 0.000 0.472 194 C N -0.057 119.256 119.300 0.021 0.000 2.425 194 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 194 C C 2.853 177.320 174.990 -0.872 0.000 1.280 194 C CA 0.168 59.141 59.018 -0.075 0.000 1.744 194 C CB -0.757 27.198 27.740 0.359 0.000 1.989 194 C HN 0.182 nan 8.230 nan 0.000 0.491 195 V N 1.613 120.966 119.914 -0.935 0.000 2.255 195 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 195 V C 2.760 178.252 176.094 -1.003 0.000 1.051 195 V CA 2.720 64.184 62.300 -1.393 0.000 1.018 195 V CB -1.517 29.984 31.823 -0.538 0.000 0.641 195 V HN 0.802 nan 8.190 nan 0.000 0.445 196 T N -0.622 113.612 114.554 -0.533 0.000 2.684 196 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 196 T C 1.936 176.430 174.700 -0.342 0.000 1.036 196 T CA 1.869 63.744 62.100 -0.376 0.000 1.148 196 T CB -0.593 68.133 68.868 -0.236 0.000 0.863 196 T HN 0.502 nan 8.240 nan 0.000 0.436 197 A N 2.288 124.936 122.820 -0.286 0.000 1.865 197 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 197 A C 2.142 179.845 177.584 0.197 0.000 1.191 197 A CA 2.008 54.024 52.037 -0.035 0.000 0.623 197 A CB -1.148 17.825 19.000 -0.046 0.000 0.826 197 A HN 0.815 nan 8.150 nan 0.000 0.444 198 F N -0.688 119.374 119.950 0.188 0.000 2.367 198 F HA 0.382 4.909 4.527 -0.000 0.000 0.298 198 F C 2.233 177.977 175.800 -0.094 0.000 1.094 198 F CA 0.137 58.292 58.000 0.258 0.000 1.409 198 F CB -1.154 38.041 39.000 0.325 0.000 1.064 198 F HN 0.183 nan 8.300 nan 0.000 0.528 199 A N 0.608 123.166 122.820 -0.438 0.000 1.930 199 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 199 A C 2.071 179.405 177.584 -0.417 0.000 1.175 199 A CA 1.798 53.234 52.037 -1.001 0.000 0.627 199 A CB -0.588 17.618 19.000 -1.323 0.000 0.815 199 A HN 0.562 nan 8.150 nan 0.000 0.443 200 E N -1.367 118.682 120.200 -0.252 0.000 2.539 200 E HA 0.080 4.430 4.350 -0.000 0.000 0.215 200 E C -0.437 176.058 176.600 -0.175 0.000 0.965 200 E CA -0.112 56.180 56.400 -0.180 0.000 1.019 200 E CB 0.575 30.171 29.700 -0.173 0.000 1.059 200 E HN 0.352 nan 8.360 nan 0.000 0.496 201 T N 1.733 116.174 114.554 -0.189 0.000 2.832 201 T HA 0.093 4.443 4.350 -0.000 0.000 0.296 201 T C -0.375 173.950 174.700 -0.624 0.000 0.968 201 T CA -0.139 61.707 62.100 -0.423 0.000 1.107 201 T CB 1.030 69.588 68.868 -0.517 0.000 0.916 201 T HN -0.086 nan 8.240 nan 0.000 0.517 202 D N 2.040 122.082 120.400 -0.597 0.000 2.373 202 D HA 0.236 4.876 4.640 -0.000 0.000 0.227 202 D C -0.322 175.639 176.300 -0.565 0.000 1.091 202 D CA -0.822 52.912 54.000 -0.444 0.000 0.840 202 D CB 0.406 41.046 40.800 -0.267 0.000 1.060 202 D HN 0.418 nan 8.370 nan 0.000 0.502 203 F N 2.423 122.280 119.950 -0.153 0.000 2.645 203 F HA 0.268 4.795 4.527 -0.000 0.000 0.300 203 F C 1.972 177.702 175.800 -0.118 0.000 1.115 203 F CA -0.436 57.481 58.000 -0.140 0.000 1.355 203 F CB 0.222 39.130 39.000 -0.155 0.000 1.026 203 F HN 0.172 nan 8.300 nan 0.000 0.536 204 R N 0.886 121.374 120.500 -0.019 0.000 2.081 204 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 204 R C -0.568 175.717 176.300 -0.024 0.000 1.131 204 R CA 1.585 57.662 56.100 -0.038 0.000 0.960 204 R CB -1.895 28.351 30.300 -0.090 0.000 0.856 204 R HN 0.212 nan 8.270 nan 0.000 0.436 205 P HA -0.097 nan 4.420 nan 0.000 0.216 205 P C 0.154 177.450 177.300 -0.006 0.000 1.153 205 P CA 1.327 64.409 63.100 -0.030 0.000 0.848 205 P CB 0.044 31.714 31.700 -0.049 0.000 0.787 206 D N -1.035 119.379 120.400 0.024 0.000 2.133 206 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 206 D C 1.875 178.194 176.300 0.032 0.000 0.997 206 D CA 1.253 55.283 54.000 0.050 0.000 0.840 206 D CB -0.714 40.169 40.800 0.138 0.000 0.947 206 D HN 0.076 nan 8.370 nan 0.000 0.452 207 M N 0.373 119.991 119.600 0.029 0.000 2.202 207 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 207 M C 2.207 178.510 176.300 0.006 0.000 1.063 207 M CA 1.129 56.437 55.300 0.013 0.000 1.097 207 M CB -1.088 31.514 32.600 0.004 0.000 1.382 207 M HN 0.073 nan 8.290 nan 0.000 0.413 208 A N 0.030 122.850 122.820 0.000 0.000 2.167 208 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 208 A C 2.098 179.679 177.584 -0.004 0.000 1.151 208 A CA 0.945 52.980 52.037 -0.004 0.000 0.735 208 A CB -0.354 18.640 19.000 -0.010 0.000 0.802 208 A HN 0.497 nan 8.150 nan 0.000 0.467 209 K N -0.635 119.763 120.400 -0.003 0.000 2.393 209 K HA 0.268 4.588 4.320 -0.000 0.000 0.193 209 K C -0.443 176.156 176.600 -0.002 0.000 1.026 209 K CA 0.028 56.310 56.287 -0.008 0.000 1.064 209 K CB 0.295 32.785 32.500 -0.018 0.000 0.833 209 K HN 0.425 nan 8.250 nan 0.000 0.521 210 I N 3.546 124.120 120.570 0.008 0.000 2.322 210 I HA -0.036 4.134 4.170 -0.000 0.000 0.292 210 I C -0.026 176.104 176.117 0.020 0.000 1.060 210 I CA -0.090 61.220 61.300 0.017 0.000 1.309 210 I CB 0.552 38.564 38.000 0.021 0.000 1.415 210 I HN 0.102 nan 8.210 nan 0.000 0.492 211 D N 6.607 127.020 120.400 0.022 0.000 2.788 211 D HA 0.173 4.813 4.640 -0.000 0.000 0.289 211 D C -0.297 176.024 176.300 0.034 0.000 1.340 211 D CA -0.188 53.825 54.000 0.023 0.000 0.831 211 D CB 0.156 40.964 40.800 0.013 0.000 1.103 211 D HN 0.196 nan 8.370 nan 0.000 0.476 212 V N -4.146 115.798 119.914 0.049 0.000 3.001 212 V HA 0.741 4.861 4.120 -0.000 0.000 0.314 212 V C -2.896 173.257 176.094 0.099 0.000 1.099 212 V CA -2.613 59.727 62.300 0.067 0.000 0.989 212 V CB 1.601 33.470 31.823 0.076 0.000 1.040 212 V HN -0.261 nan 8.190 nan 0.000 0.434 213 P HA 0.292 nan 4.420 nan 0.000 0.264 213 P C -0.427 177.073 177.300 0.334 0.000 1.183 213 P CA 0.697 63.916 63.100 0.199 0.000 0.763 213 P CB 0.274 32.057 31.700 0.138 0.000 0.807 214 T N 3.347 118.051 114.554 0.252 0.000 2.921 214 T HA 0.486 4.836 4.350 -0.000 0.000 0.297 214 T C -1.110 173.559 174.700 -0.051 0.000 1.013 214 T CA -0.406 61.738 62.100 0.072 0.000 0.990 214 T CB 0.873 69.760 68.868 0.033 0.000 1.023 214 T HN 0.135 nan 8.240 nan 0.000 0.447 215 L N 4.457 125.450 121.223 -0.382 0.000 2.333 215 L HA 0.795 5.135 4.340 -0.000 0.000 0.280 215 L C -1.166 175.575 176.870 -0.216 0.000 1.004 215 L CA -0.548 54.086 54.840 -0.343 0.000 0.820 215 L CB 1.415 43.065 42.059 -0.682 0.000 1.247 215 L HN 0.453 nan 8.230 nan 0.000 0.416 216 V N 6.701 126.562 119.914 -0.090 0.000 2.398 216 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 216 V C 0.080 176.156 176.094 -0.031 0.000 1.026 216 V CA -0.360 61.926 62.300 -0.025 0.000 0.868 216 V CB 1.341 33.186 31.823 0.037 0.000 0.982 216 V HN 0.627 nan 8.190 nan 0.000 0.443 217 I N 4.262 124.807 120.570 -0.041 0.000 2.509 217 I HA 0.605 4.775 4.170 -0.000 0.000 0.293 217 I C -0.739 175.264 176.117 -0.190 0.000 1.020 217 I CA -0.522 60.655 61.300 -0.204 0.000 1.088 217 I CB 2.015 39.851 38.000 -0.273 0.000 1.267 217 I HN 0.674 nan 8.210 nan 0.000 0.430 218 H N 2.145 120.898 119.070 -0.528 0.000 3.046 218 H HA 0.516 5.072 4.556 -0.000 0.000 0.363 218 H C -0.299 174.573 175.328 -0.759 0.000 1.203 218 H CA -0.466 55.313 56.048 -0.447 0.000 1.169 218 H CB 2.144 31.889 29.762 -0.028 0.000 1.851 218 H HN 0.722 nan 8.280 nan 0.000 0.546 219 G N 0.830 109.323 108.800 -0.512 0.000 2.353 219 G HA2 0.146 4.105 3.960 -0.000 0.000 0.284 219 G HA3 0.146 4.105 3.960 -0.000 0.000 0.284 219 G C 0.205 175.003 174.900 -0.170 0.000 1.172 219 G CA -0.284 44.583 45.100 -0.388 0.000 0.854 219 G HN 0.795 nan 8.290 nan 0.000 0.485 220 D N 0.865 121.091 120.400 -0.291 0.000 2.328 220 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 220 D C 1.590 177.874 176.300 -0.026 0.000 1.066 220 D CA 0.255 54.141 54.000 -0.190 0.000 0.861 220 D CB 0.176 40.784 40.800 -0.320 0.000 0.912 220 D HN 0.406 nan 8.370 nan 0.000 0.521 221 G N -0.216 108.570 108.800 -0.025 0.000 3.284 221 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.236 221 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.236 221 G C 0.110 175.045 174.900 0.058 0.000 1.158 221 G CA -0.456 44.656 45.100 0.019 0.000 0.774 221 G HN 0.120 nan 8.290 nan 0.000 0.545 222 D N 0.802 121.265 120.400 0.105 0.000 2.363 222 D HA 0.057 4.697 4.640 -0.000 0.000 0.263 222 D C 1.170 177.546 176.300 0.126 0.000 1.258 222 D CA 0.143 54.239 54.000 0.159 0.000 0.907 222 D CB 0.817 41.799 40.800 0.304 0.000 1.107 222 D HN 0.280 nan 8.370 nan 0.000 0.495 223 Q N 2.860 122.712 119.800 0.086 0.000 2.451 223 Q HA 0.009 4.349 4.340 -0.000 0.000 0.206 223 Q C 1.108 177.160 176.000 0.087 0.000 0.947 223 Q CA 0.266 56.112 55.803 0.072 0.000 0.937 223 Q CB 0.821 29.583 28.738 0.041 0.000 1.025 223 Q HN 0.567 nan 8.270 nan 0.000 0.511 224 I N -0.988 119.610 120.570 0.047 0.000 3.132 224 I HA 0.041 4.211 4.170 -0.000 0.000 0.255 224 I C 0.707 176.856 176.117 0.055 0.000 1.118 224 I CA 0.611 61.936 61.300 0.040 0.000 1.463 224 I CB 0.058 37.940 38.000 -0.196 0.000 1.356 224 I HN -0.225 nan 8.210 nan 0.000 0.463 225 V N 4.701 124.522 119.914 -0.156 0.000 2.284 225 V HA 0.292 4.412 4.120 -0.000 0.000 0.274 225 V C -2.417 173.762 176.094 0.141 0.000 1.023 225 V CA -1.542 60.657 62.300 -0.169 0.000 0.808 225 V CB 0.955 32.533 31.823 -0.408 0.000 1.035 225 V HN 0.088 nan 8.190 nan 0.000 0.445 226 P HA 0.047 nan 4.420 nan 0.000 0.266 226 P C 0.833 178.130 177.300 -0.004 0.000 1.215 226 P CA 0.053 63.224 63.100 0.118 0.000 0.763 226 P CB 0.457 32.221 31.700 0.107 0.000 0.806 227 F N 4.539 124.370 119.950 -0.199 0.000 2.087 227 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 227 F C 1.767 177.385 175.800 -0.303 0.000 1.100 227 F CA 1.676 59.366 58.000 -0.516 0.000 1.226 227 F CB -0.035 38.789 39.000 -0.294 0.000 0.983 227 F HN 0.257 nan 8.300 nan 0.000 0.479 228 E N -0.340 119.586 120.200 -0.457 0.000 2.204 228 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 228 E C 2.014 178.394 176.600 -0.367 0.000 0.989 228 E CA 1.686 57.757 56.400 -0.547 0.000 0.824 228 E CB -0.424 29.140 29.700 -0.226 0.000 0.756 228 E HN 0.601 nan 8.360 nan 0.000 0.477 229 T N -2.777 111.656 114.554 -0.201 0.000 3.054 229 T HA 0.103 4.453 4.350 -0.000 0.000 0.255 229 T C 1.392 176.129 174.700 0.062 0.000 1.035 229 T CA 0.610 62.698 62.100 -0.020 0.000 0.941 229 T CB 0.304 69.192 68.868 0.034 0.000 1.026 229 T HN 0.119 nan 8.240 nan 0.000 0.533 230 T N -1.572 112.915 114.554 -0.111 0.000 3.409 230 T HA 0.428 4.778 4.350 -0.000 0.000 0.188 230 T C 2.193 176.810 174.700 -0.139 0.000 0.929 230 T CA 0.630 62.686 62.100 -0.074 0.000 1.184 230 T CB -0.729 68.114 68.868 -0.042 0.000 1.570 230 T HN 0.105 nan 8.240 nan 0.000 0.367 231 G N 1.420 110.097 108.800 -0.205 0.000 2.469 231 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 231 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 231 G C 1.597 176.435 174.900 -0.103 0.000 1.150 231 G CA 1.399 46.492 45.100 -0.013 0.000 0.763 231 G HN 0.672 nan 8.290 nan 0.000 0.561 232 K N -0.188 119.924 120.400 -0.480 0.000 2.063 232 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 232 K C 2.561 179.033 176.600 -0.214 0.000 1.048 232 K CA 1.542 57.526 56.287 -0.505 0.000 0.928 232 K CB -0.192 31.697 32.500 -1.019 0.000 0.713 232 K HN 0.236 nan 8.250 nan 0.000 0.442 233 V N 0.679 120.486 119.914 -0.179 0.000 2.407 233 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 233 V C 2.345 178.414 176.094 -0.041 0.000 1.041 233 V CA 1.739 63.996 62.300 -0.072 0.000 1.040 233 V CB -0.577 31.242 31.823 -0.006 0.000 0.671 233 V HN 0.453 nan 8.190 nan 0.000 0.455 234 A N 0.359 123.155 122.820 -0.039 0.000 1.940 234 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 234 A C 2.381 179.961 177.584 -0.008 0.000 1.176 234 A CA 2.103 54.128 52.037 -0.020 0.000 0.631 234 A CB -0.723 18.267 19.000 -0.016 0.000 0.814 234 A HN 0.576 nan 8.150 nan 0.000 0.446 235 A N -0.815 122.004 122.820 -0.001 0.000 2.015 235 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 235 A C 1.946 179.537 177.584 0.012 0.000 1.163 235 A CA 1.507 53.554 52.037 0.016 0.000 0.646 235 A CB -0.343 18.681 19.000 0.039 0.000 0.806 235 A HN 0.626 nan 8.150 nan 0.000 0.448 236 E N -0.599 119.601 120.200 -0.000 0.000 2.170 236 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 236 E C 1.681 178.282 176.600 0.002 0.000 0.981 236 E CA 0.398 56.799 56.400 0.001 0.000 0.830 236 E CB -0.047 29.648 29.700 -0.008 0.000 0.775 236 E HN 0.620 nan 8.360 nan 0.000 0.470 237 L N 0.662 121.884 121.223 -0.002 0.000 2.341 237 L HA 0.100 4.440 4.340 -0.000 0.000 0.214 237 L C 0.867 177.738 176.870 0.002 0.000 1.115 237 L CA 0.206 55.044 54.840 -0.002 0.000 0.820 237 L CB 0.238 42.292 42.059 -0.009 0.000 0.944 237 L HN 0.014 nan 8.230 nan 0.000 0.452 238 I N 0.921 121.494 120.570 0.006 0.000 2.325 238 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 238 I C 0.310 176.438 176.117 0.018 0.000 1.019 238 I CA -0.389 60.918 61.300 0.012 0.000 1.302 238 I CB 0.853 38.861 38.000 0.012 0.000 1.401 238 I HN -0.019 nan 8.210 nan 0.000 0.485 239 K N 5.104 125.515 120.400 0.019 0.000 2.472 239 K HA 0.063 4.383 4.320 -0.000 0.000 0.280 239 K C 1.095 177.714 176.600 0.032 0.000 1.028 239 K CA 0.759 57.059 56.287 0.022 0.000 1.045 239 K CB 0.319 32.830 32.500 0.019 0.000 0.902 239 K HN 1.028 nan 8.250 nan 0.000 0.478 240 G N 1.532 110.352 108.800 0.034 0.000 2.162 240 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 240 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 240 G C 0.318 175.253 174.900 0.058 0.000 0.976 240 G CA 0.304 45.431 45.100 0.044 0.000 0.655 240 G HN 0.872 nan 8.290 nan 0.000 0.533 241 A N -0.123 122.726 122.820 0.050 0.000 2.462 241 A HA 0.558 4.878 4.320 -0.000 0.000 0.243 241 A C 0.517 178.134 177.584 0.056 0.000 1.076 241 A CA 0.825 52.893 52.037 0.052 0.000 0.773 241 A CB 0.378 19.396 19.000 0.030 0.000 1.010 241 A HN 0.710 nan 8.150 nan 0.000 0.493 242 E N 0.831 121.069 120.200 0.063 0.000 2.231 242 E HA 0.511 4.861 4.350 -0.000 0.000 0.277 242 E C -1.499 175.124 176.600 0.038 0.000 0.999 242 E CA -0.639 55.798 56.400 0.062 0.000 0.827 242 E CB 1.006 30.763 29.700 0.094 0.000 1.101 242 E HN 0.538 nan 8.360 nan 0.000 0.393 243 L N 3.796 125.047 121.223 0.047 0.000 2.356 243 L HA 0.472 4.812 4.340 -0.000 0.000 0.277 243 L C -1.489 175.401 176.870 0.035 0.000 0.996 243 L CA -0.306 54.564 54.840 0.049 0.000 0.822 243 L CB 1.324 43.436 42.059 0.089 0.000 1.256 243 L HN 0.437 nan 8.230 nan 0.000 0.413 244 K N 4.502 124.900 120.400 -0.004 0.000 2.345 244 K HA 0.680 5.000 4.320 -0.000 0.000 0.255 244 K C -1.471 175.049 176.600 -0.132 0.000 0.934 244 K CA -0.836 55.443 56.287 -0.014 0.000 0.801 244 K CB 2.501 35.033 32.500 0.053 0.000 1.137 244 K HN 0.384 nan 8.250 nan 0.000 0.424 245 V N 3.930 123.767 119.914 -0.129 0.000 2.384 245 V HA 0.240 4.360 4.120 -0.000 0.000 0.287 245 V C -0.869 175.163 176.094 -0.103 0.000 1.020 245 V CA -0.919 61.197 62.300 -0.308 0.000 0.850 245 V CB 0.513 32.071 31.823 -0.442 0.000 0.987 245 V HN 0.572 nan 8.190 nan 0.000 0.436 246 Y N 3.317 123.354 120.300 -0.438 0.000 2.404 246 Y HA 0.379 4.929 4.550 -0.000 0.000 0.344 246 Y C 0.750 176.440 175.900 -0.350 0.000 0.995 246 Y CA -1.718 56.139 58.100 -0.404 0.000 1.201 246 Y CB 0.623 38.691 38.460 -0.654 0.000 1.151 246 Y HN 0.551 nan 8.280 nan 0.000 0.517 247 K N 3.873 124.232 120.400 -0.068 0.000 2.436 247 K HA -0.003 4.317 4.320 -0.000 0.000 0.282 247 K C 0.192 176.764 176.600 -0.047 0.000 1.044 247 K CA 0.506 56.749 56.287 -0.073 0.000 1.028 247 K CB 0.145 32.620 32.500 -0.041 0.000 0.919 247 K HN 0.561 nan 8.250 nan 0.000 0.474 248 D N -0.293 120.071 120.400 -0.059 0.000 3.059 248 D HA -0.222 4.418 4.640 -0.000 0.000 0.213 248 D C -0.187 176.102 176.300 -0.019 0.000 1.144 248 D CA 1.469 55.456 54.000 -0.022 0.000 0.975 248 D CB -1.169 39.639 40.800 0.012 0.000 1.125 248 D HN 0.665 nan 8.370 nan 0.000 0.412 249 A N 0.812 123.564 122.820 -0.114 0.000 2.407 249 A HA 0.494 4.814 4.320 -0.000 0.000 0.248 249 A C -1.628 175.918 177.584 -0.063 0.000 1.082 249 A CA -0.568 51.360 52.037 -0.182 0.000 0.785 249 A CB 0.510 19.132 19.000 -0.630 0.000 1.020 249 A HN 0.034 nan 8.150 nan 0.000 0.489 250 P HA 0.115 nan 4.420 nan 0.000 0.293 250 P C 0.325 177.679 177.300 0.091 0.000 1.304 250 P CA -0.062 63.066 63.100 0.046 0.000 0.767 250 P CB 0.551 32.270 31.700 0.032 0.000 1.247 251 H N 0.007 119.023 119.070 -0.089 0.000 2.319 251 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 251 H C 1.592 176.771 175.328 -0.247 0.000 1.092 251 H CA 2.354 58.340 56.048 -0.102 0.000 1.302 251 H CB -0.997 28.677 29.762 -0.147 0.000 1.373 251 H HN 0.529 nan 8.280 nan 0.000 0.497 252 G N -0.136 108.141 108.800 -0.871 0.000 3.471 252 G HA2 0.031 3.991 3.960 -0.000 0.000 0.254 252 G HA3 0.031 3.991 3.960 -0.000 0.000 0.254 252 G C 0.661 175.345 174.900 -0.359 0.000 1.199 252 G CA 0.070 44.521 45.100 -1.082 0.000 1.683 252 G HN 0.552 nan 8.290 nan 0.000 0.625 253 F N -0.880 118.885 119.950 -0.308 0.000 2.748 253 F HA 0.322 4.849 4.527 -0.000 0.000 0.299 253 F C 1.997 177.748 175.800 -0.082 0.000 1.154 253 F CA 0.109 58.050 58.000 -0.099 0.000 1.446 253 F CB -0.007 38.917 39.000 -0.128 0.000 1.112 253 F HN 0.186 nan 8.300 nan 0.000 0.584 254 A N 0.660 123.078 122.820 -0.669 0.000 2.067 254 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 254 A C 2.168 179.620 177.584 -0.219 0.000 1.158 254 A CA 1.657 53.411 52.037 -0.470 0.000 0.661 254 A CB -1.043 17.506 19.000 -0.751 0.000 0.801 254 A HN 0.328 nan 8.150 nan 0.000 0.452 255 V N -0.135 119.685 119.914 -0.156 0.000 2.341 255 V HA -0.145 3.975 4.120 -0.000 0.000 0.240 255 V C 2.933 178.990 176.094 -0.062 0.000 1.035 255 V CA 2.219 64.460 62.300 -0.099 0.000 1.033 255 V CB -1.141 30.671 31.823 -0.018 0.000 0.678 255 V HN 0.751 nan 8.190 nan 0.000 0.464 256 T N -1.939 112.652 114.554 0.061 0.000 2.915 256 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 256 T C 1.069 175.743 174.700 -0.043 0.000 1.071 256 T CA 1.507 63.643 62.100 0.059 0.000 1.132 256 T CB -0.328 68.669 68.868 0.216 0.000 0.878 256 T HN 0.591 nan 8.240 nan 0.000 0.479 257 H N -0.157 118.945 119.070 0.055 0.000 2.562 257 H HA 0.755 5.311 4.556 -0.000 0.000 0.249 257 H C 1.611 176.969 175.328 0.050 0.000 1.195 257 H CA -0.271 55.813 56.048 0.060 0.000 0.938 257 H CB 0.040 29.926 29.762 0.206 0.000 1.891 257 H HN 0.373 nan 8.280 nan 0.000 0.595 258 A N 0.369 123.198 122.820 0.015 0.000 1.892 258 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 258 A C 2.204 179.750 177.584 -0.064 0.000 1.188 258 A CA 2.123 54.133 52.037 -0.044 0.000 0.631 258 A CB -0.263 18.637 19.000 -0.167 0.000 0.822 258 A HN 0.569 nan 8.150 nan 0.000 0.447 259 Q N -1.025 118.716 119.800 -0.098 0.000 2.046 259 Q HA -0.252 4.088 4.340 -0.000 0.000 0.200 259 Q C 2.328 178.259 176.000 -0.114 0.000 0.975 259 Q CA 1.760 57.486 55.803 -0.128 0.000 0.836 259 Q CB -0.196 28.484 28.738 -0.097 0.000 0.896 259 Q HN 0.808 nan 8.270 nan 0.000 0.428 260 Q N -0.060 119.692 119.800 -0.080 0.000 2.096 260 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 260 Q C 2.141 178.176 176.000 0.058 0.000 0.982 260 Q CA 1.523 57.273 55.803 -0.089 0.000 0.850 260 Q CB -0.115 28.450 28.738 -0.289 0.000 0.901 260 Q HN 0.422 nan 8.270 nan 0.000 0.422 261 L N 1.090 122.424 121.223 0.185 0.000 2.056 261 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 261 L C 1.651 178.576 176.870 0.092 0.000 1.078 261 L CA 1.784 56.796 54.840 0.288 0.000 0.749 261 L CB -0.724 41.530 42.059 0.325 0.000 0.901 261 L HN 0.205 nan 8.230 nan 0.000 0.433 262 N N 0.292 118.927 118.700 -0.109 0.000 2.069 262 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 262 N C 1.779 177.131 175.510 -0.263 0.000 1.031 262 N CA 1.899 54.700 53.050 -0.414 0.000 0.852 262 N CB -0.264 37.506 38.487 -1.194 0.000 1.018 262 N HN 0.556 nan 8.380 nan 0.000 0.423 263 E N 0.177 120.283 120.200 -0.156 0.000 2.106 263 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 263 E C 1.015 177.685 176.600 0.117 0.000 0.984 263 E CA 0.831 57.261 56.400 0.050 0.000 0.806 263 E CB 0.015 29.742 29.700 0.045 0.000 0.750 263 E HN 0.310 nan 8.360 nan 0.000 0.458 264 D N 0.528 121.002 120.400 0.123 0.000 2.144 264 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 264 D C 2.020 178.428 176.300 0.180 0.000 0.978 264 D CA 0.653 54.754 54.000 0.168 0.000 0.833 264 D CB -0.037 40.895 40.800 0.220 0.000 0.961 264 D HN 0.140 nan 8.370 nan 0.000 0.470 265 L N 0.117 121.438 121.223 0.164 0.000 2.017 265 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 265 L C 2.415 179.389 176.870 0.172 0.000 1.073 265 L CA 0.544 55.486 54.840 0.169 0.000 0.745 265 L CB -0.333 41.827 42.059 0.168 0.000 0.894 265 L HN 0.075 nan 8.230 nan 0.000 0.432 266 L N 0.039 121.374 121.223 0.186 0.000 2.046 266 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 266 L C 2.582 179.543 176.870 0.151 0.000 1.077 266 L CA 1.947 56.891 54.840 0.172 0.000 0.747 266 L CB -0.546 41.703 42.059 0.317 0.000 0.896 266 L HN 0.150 nan 8.230 nan 0.000 0.432 267 A N -1.182 121.742 122.820 0.173 0.000 1.930 267 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 267 A C 2.220 179.897 177.584 0.155 0.000 1.175 267 A CA 1.498 53.625 52.037 0.151 0.000 0.627 267 A CB -1.081 18.007 19.000 0.147 0.000 0.815 267 A HN 0.523 nan 8.150 nan 0.000 0.443 268 F N 0.724 120.700 119.950 0.042 0.000 2.095 268 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 268 F C 1.869 177.674 175.800 0.008 0.000 1.104 268 F CA 1.786 59.800 58.000 0.023 0.000 1.232 268 F CB -0.327 38.680 39.000 0.012 0.000 0.987 268 F HN 0.141 nan 8.300 nan 0.000 0.475 269 L N -0.106 121.096 121.223 -0.035 0.000 2.131 269 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 269 L C 2.205 179.042 176.870 -0.053 0.000 1.092 269 L CA 1.402 56.156 54.840 -0.144 0.000 0.759 269 L CB -0.547 41.344 42.059 -0.279 0.000 0.903 269 L HN 0.068 nan 8.230 nan 0.000 0.435 270 K N 0.013 120.421 120.400 0.013 0.000 2.400 270 K HA 0.007 4.327 4.320 -0.000 0.000 0.194 270 K C 0.839 177.434 176.600 -0.007 0.000 1.033 270 K CA -0.256 56.063 56.287 0.054 0.000 1.021 270 K CB 0.112 32.672 32.500 0.101 0.000 0.808 270 K HN 0.357 nan 8.250 nan 0.000 0.505 271 R N 0.000 120.456 120.500 -0.073 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 271 R CB 0.000 30.205 30.300 -0.159 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535