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 3es6_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENQDGRYSLT YIYTGLSKHV EDVPAFQALG SLNDLQFFRY NSKDRKSQPM DATA SEQUENCE GLWRQVEGME DWKQDSQLQK AREDIFMETL KDIVEYYNDS NGSHVLQGRF DATA SEQUENCE GcEIENNRSS GAFWKYYYDG KDYIEFNKEI PAWVPFDPAA QITKQKWEAE DATA SEQUENCE PVYVQRAKAY LEEEcPATLR KYLKYSKNIL DRQDPPSVVV TSHQAPGEKK DATA SEQUENCE KLKcLAYDFY PGKIDVHWTR AGEVQEPELR GDVLHNGNGT YQSWVVVAVP DATA SEQUENCE PQDTAPYScH VQHSSLAQPL VVPWEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 2 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 3 N N 0.884 119.580 118.700 -0.007 0.000 2.503 3 N HA 0.077 4.818 4.740 0.000 0.000 0.267 3 N C 0.528 176.036 175.510 -0.004 0.000 1.214 3 N CA 0.621 53.667 53.050 -0.008 0.000 0.959 3 N CB 1.122 39.600 38.487 -0.014 0.000 1.142 3 N HN 0.470 nan 8.380 nan 0.000 0.455 4 Q N 1.113 120.912 119.800 -0.002 0.000 1.822 4 Q HA 0.141 4.481 4.340 0.000 0.000 0.251 4 Q C -0.600 175.399 176.000 -0.000 0.000 0.969 4 Q CA 0.416 56.221 55.803 0.003 0.000 0.875 4 Q CB -0.382 28.359 28.738 0.006 0.000 0.917 4 Q HN 0.554 nan 8.270 nan 0.000 0.428 5 D N 0.088 120.482 120.400 -0.009 0.000 5.198 5 D HA -0.024 4.616 4.640 0.000 0.000 0.241 5 D C -0.840 175.438 176.300 -0.036 0.000 1.233 5 D CA 1.577 55.559 54.000 -0.030 0.000 1.361 5 D CB -0.523 40.249 40.800 -0.047 0.000 0.741 5 D HN 0.701 nan 8.370 nan 0.000 0.388 6 G N 2.902 111.674 108.800 -0.046 0.000 3.582 6 G HA2 0.469 4.429 3.960 0.000 0.000 0.302 6 G HA3 0.469 4.429 3.960 0.000 0.000 0.302 6 G C -0.429 174.359 174.900 -0.186 0.000 1.418 6 G CA -0.897 44.154 45.100 -0.082 0.000 0.718 6 G HN 0.494 nan 8.290 nan 0.000 0.479 7 R N 0.451 120.720 120.500 -0.385 0.000 2.338 7 R HA 0.773 5.113 4.340 0.000 0.000 0.317 7 R C -1.508 174.501 176.300 -0.486 0.000 0.968 7 R CA -0.813 55.121 56.100 -0.276 0.000 0.849 7 R CB 1.382 31.614 30.300 -0.112 0.000 1.128 7 R HN 0.218 nan 8.270 nan 0.000 0.448 8 Y N 0.488 120.826 120.300 0.063 0.000 2.499 8 Y HA 0.521 5.071 4.550 0.000 0.000 0.347 8 Y C -0.045 175.898 175.900 0.072 0.000 0.987 8 Y CA -0.981 57.165 58.100 0.077 0.000 1.044 8 Y CB 2.882 41.390 38.460 0.079 0.000 1.245 8 Y HN 0.700 nan 8.280 nan 0.000 0.461 9 S N 2.250 118.090 115.700 0.233 0.000 2.538 9 S HA 0.689 5.159 4.470 0.000 0.000 0.288 9 S C -2.073 172.606 174.600 0.132 0.000 1.108 9 S CA -0.518 57.781 58.200 0.165 0.000 0.971 9 S CB 0.892 64.183 63.200 0.152 0.000 1.041 9 S HN 0.567 nan 8.310 nan 0.000 0.483 10 L N 4.771 126.041 121.223 0.079 0.000 2.343 10 L HA 0.757 5.097 4.340 0.000 0.000 0.278 10 L C -0.858 175.981 176.870 -0.051 0.000 0.996 10 L CA 0.355 55.203 54.840 0.012 0.000 0.831 10 L CB 1.682 43.739 42.059 -0.003 0.000 1.232 10 L HN 0.680 nan 8.230 nan 0.000 0.413 11 T N 4.132 118.641 114.554 -0.074 0.000 2.886 11 T HA 0.568 4.918 4.350 0.000 0.000 0.292 11 T C -1.367 173.221 174.700 -0.186 0.000 1.012 11 T CA -0.247 61.840 62.100 -0.021 0.000 0.982 11 T CB 1.052 70.037 68.868 0.194 0.000 1.018 11 T HN 0.292 nan 8.240 nan 0.000 0.451 12 Y N 1.490 121.868 120.300 0.131 0.000 2.364 12 Y HA 0.651 5.201 4.550 0.000 0.000 0.340 12 Y C 0.022 175.981 175.900 0.099 0.000 0.975 12 Y CA -1.179 56.991 58.100 0.116 0.000 1.089 12 Y CB 1.247 39.892 38.460 0.308 0.000 1.192 12 Y HN 0.456 nan 8.280 nan 0.000 0.454 13 I N 4.046 124.638 120.570 0.037 0.000 2.389 13 I HA 0.322 4.492 4.170 0.000 0.000 0.288 13 I C -1.279 174.729 176.117 -0.183 0.000 0.999 13 I CA -0.835 60.489 61.300 0.040 0.000 1.129 13 I CB 1.023 39.024 38.000 0.002 0.000 1.288 13 I HN 0.494 nan 8.210 nan 0.000 0.444 14 Y N 3.671 123.969 120.300 -0.004 0.000 2.352 14 Y HA 0.520 5.070 4.550 0.000 0.000 0.339 14 Y C 0.208 175.943 175.900 -0.274 0.000 0.992 14 Y CA -0.527 57.400 58.100 -0.288 0.000 1.100 14 Y CB 2.238 40.508 38.460 -0.316 0.000 1.192 14 Y HN 0.401 nan 8.280 nan 0.000 0.458 15 T N 2.319 116.653 114.554 -0.366 0.000 2.879 15 T HA 0.653 5.003 4.350 0.000 0.000 0.290 15 T C -0.095 174.532 174.700 -0.122 0.000 0.993 15 T CA -0.912 61.125 62.100 -0.104 0.000 0.975 15 T CB 1.461 70.282 68.868 -0.078 0.000 0.981 15 T HN 0.860 nan 8.240 nan 0.000 0.439 16 G N 1.825 110.822 108.800 0.330 0.000 2.481 16 G HA2 0.769 4.729 3.960 0.000 0.000 0.315 16 G HA3 0.769 4.729 3.960 0.000 0.000 0.315 16 G C -1.469 173.617 174.900 0.311 0.000 1.231 16 G CA -0.840 44.521 45.100 0.434 0.000 0.968 16 G HN 0.693 nan 8.290 nan 0.000 0.482 17 L N 1.255 122.621 121.223 0.239 0.000 2.409 17 L HA 0.277 4.617 4.340 0.000 0.000 0.272 17 L C 1.380 178.386 176.870 0.226 0.000 0.980 17 L CA -0.882 54.081 54.840 0.205 0.000 0.826 17 L CB 2.289 44.439 42.059 0.151 0.000 1.268 17 L HN 0.719 nan 8.230 nan 0.000 0.407 18 S N 1.416 117.261 115.700 0.240 0.000 2.343 18 S HA -0.042 4.428 4.470 0.000 0.000 0.219 18 S C 0.737 175.476 174.600 0.232 0.000 1.033 18 S CA 0.722 59.064 58.200 0.237 0.000 1.014 18 S CB -0.175 63.184 63.200 0.266 0.000 0.915 18 S HN 0.536 nan 8.310 nan 0.000 0.435 19 K N 2.514 123.027 120.400 0.187 0.000 2.264 19 K HA 0.351 4.671 4.320 0.000 0.000 0.277 19 K C -0.842 175.859 176.600 0.169 0.000 1.067 19 K CA -0.242 56.129 56.287 0.140 0.000 0.900 19 K CB 0.740 33.281 32.500 0.069 0.000 1.124 19 K HN 0.754 nan 8.250 nan 0.000 0.469 20 H N -0.808 118.293 119.070 0.052 0.000 2.821 20 H HA 0.520 5.076 4.556 0.000 0.000 0.373 20 H C -0.281 175.065 175.328 0.029 0.000 1.165 20 H CA -1.254 54.818 56.048 0.040 0.000 1.154 20 H CB 1.136 30.928 29.762 0.051 0.000 1.765 20 H HN 0.199 nan 8.280 nan 0.000 0.549 21 V N 0.609 120.502 119.914 -0.035 0.000 3.170 21 V HA 0.246 4.366 4.120 0.000 0.000 0.309 21 V C 1.420 177.492 176.094 -0.036 0.000 1.071 21 V CA -0.342 61.907 62.300 -0.086 0.000 1.063 21 V CB 1.575 33.385 31.823 -0.021 0.000 1.123 21 V HN 1.089 nan 8.190 nan 0.000 0.464 22 E N 1.393 121.568 120.200 -0.042 0.000 2.065 22 E HA -0.252 4.099 4.350 0.000 0.000 0.201 22 E C 1.454 178.093 176.600 0.064 0.000 1.016 22 E CA 2.864 59.269 56.400 0.009 0.000 0.818 22 E CB -0.318 29.380 29.700 -0.004 0.000 0.749 22 E HN 0.981 nan 8.360 nan 0.000 0.453 23 D N -0.917 119.509 120.400 0.043 0.000 2.234 23 D HA -0.017 4.623 4.640 0.000 0.000 0.205 23 D C -0.134 176.196 176.300 0.051 0.000 0.962 23 D CA 0.421 54.443 54.000 0.036 0.000 0.855 23 D CB 0.228 41.037 40.800 0.015 0.000 0.951 23 D HN 0.020 nan 8.370 nan 0.000 0.500 24 V N 2.669 122.635 119.914 0.087 0.000 2.408 24 V HA 0.191 4.311 4.120 0.000 0.000 0.267 24 V C -2.108 174.056 176.094 0.118 0.000 1.047 24 V CA -1.650 60.701 62.300 0.086 0.000 0.937 24 V CB 0.993 32.869 31.823 0.089 0.000 0.999 24 V HN -0.050 nan 8.190 nan 0.000 0.472 25 P HA 0.112 nan 4.420 nan 0.000 0.265 25 P C 0.509 177.712 177.300 -0.162 0.000 1.193 25 P CA 0.103 63.158 63.100 -0.075 0.000 0.765 25 P CB 0.917 32.563 31.700 -0.090 0.000 0.823 26 A N 3.648 126.249 122.820 -0.366 0.000 1.929 26 A HA -0.014 4.306 4.320 0.000 0.000 0.216 26 A C 0.591 178.175 177.584 -0.000 0.000 1.176 26 A CA 1.201 53.004 52.037 -0.391 0.000 0.628 26 A CB -0.668 17.975 19.000 -0.595 0.000 0.816 26 A HN 0.549 nan 8.150 nan 0.000 0.444 27 F N -0.973 118.911 119.950 -0.111 0.000 2.532 27 F HA 0.636 5.163 4.527 0.000 0.000 0.321 27 F C -0.478 175.282 175.800 -0.068 0.000 1.089 27 F CA -0.817 57.162 58.000 -0.036 0.000 0.926 27 F CB 1.543 40.560 39.000 0.029 0.000 1.168 27 F HN 0.198 nan 8.300 nan 0.000 0.459 28 Q N 3.614 122.848 119.800 -0.944 0.000 2.377 28 Q HA 0.779 5.119 4.340 0.000 0.000 0.279 28 Q C -2.124 173.345 176.000 -0.885 0.000 1.049 28 Q CA -1.083 54.313 55.803 -0.677 0.000 0.825 28 Q CB 2.432 30.940 28.738 -0.383 0.000 1.401 28 Q HN 0.957 nan 8.270 nan 0.000 0.404 29 A N 2.415 124.909 122.820 -0.544 0.000 2.488 29 A HA 0.767 5.087 4.320 0.000 0.000 0.298 29 A C -1.904 175.290 177.584 -0.650 0.000 1.044 29 A CA -0.524 51.132 52.037 -0.634 0.000 0.693 29 A CB 1.001 19.690 19.000 -0.519 0.000 1.272 29 A HN 0.520 nan 8.150 nan 0.000 0.402 30 L N -0.497 120.300 121.223 -0.711 0.000 2.424 30 L HA 1.021 5.361 4.340 0.000 0.000 0.258 30 L C -0.024 176.425 176.870 -0.702 0.000 0.995 30 L CA -0.637 53.661 54.840 -0.904 0.000 0.821 30 L CB 1.633 43.318 42.059 -0.623 0.000 1.383 30 L HN 0.955 nan 8.230 nan 0.000 0.410 31 G N 0.063 108.315 108.800 -0.913 0.000 2.495 31 G HA2 0.695 4.655 3.960 0.000 0.000 0.318 31 G HA3 0.695 4.655 3.960 0.000 0.000 0.318 31 G C -1.297 173.332 174.900 -0.451 0.000 1.257 31 G CA -0.589 44.154 45.100 -0.595 0.000 0.962 31 G HN 0.632 nan 8.290 nan 0.000 0.483 32 S N 0.243 115.900 115.700 -0.072 0.000 2.513 32 S HA 0.559 5.029 4.470 0.000 0.000 0.299 32 S C -0.453 174.263 174.600 0.193 0.000 1.087 32 S CA -0.479 57.779 58.200 0.097 0.000 1.012 32 S CB 1.468 64.690 63.200 0.037 0.000 1.044 32 S HN 0.457 nan 8.310 nan 0.000 0.485 33 L N 3.906 125.211 121.223 0.136 0.000 2.276 33 L HA 0.411 4.751 4.340 0.000 0.000 0.286 33 L C 0.319 177.318 176.870 0.216 0.000 1.024 33 L CA -0.383 54.503 54.840 0.076 0.000 0.826 33 L CB 0.418 42.425 42.059 -0.088 0.000 1.211 33 L HN 0.709 nan 8.230 nan 0.000 0.422 34 N N 2.099 120.926 118.700 0.212 0.000 1.222 34 N HA -0.313 4.427 4.740 0.000 0.000 0.134 34 N C 0.632 176.268 175.510 0.210 0.000 0.787 34 N CA 1.892 55.075 53.050 0.223 0.000 0.929 34 N CB -0.591 38.068 38.487 0.285 0.000 1.170 34 N HN 0.873 nan 8.380 nan 0.000 0.541 35 D N 1.221 121.779 120.400 0.262 0.000 2.340 35 D HA 0.127 4.767 4.640 0.000 0.000 0.220 35 D C 0.430 176.885 176.300 0.259 0.000 1.039 35 D CA 0.474 54.627 54.000 0.254 0.000 0.866 35 D CB -0.236 40.751 40.800 0.312 0.000 0.913 35 D HN 0.479 nan 8.370 nan 0.000 0.523 36 L N 0.690 122.091 121.223 0.296 0.000 2.317 36 L HA 0.365 4.705 4.340 0.000 0.000 0.281 36 L C -0.080 176.904 176.870 0.190 0.000 1.024 36 L CA -0.912 54.105 54.840 0.295 0.000 0.810 36 L CB 1.815 44.170 42.059 0.493 0.000 1.240 36 L HN -0.229 nan 8.230 nan 0.000 0.427 37 Q N 2.581 122.447 119.800 0.109 0.000 2.274 37 Q HA 0.237 4.578 4.340 0.000 0.000 0.256 37 Q C 0.044 176.002 176.000 -0.069 0.000 0.927 37 Q CA -0.279 55.496 55.803 -0.047 0.000 0.939 37 Q CB 1.136 29.796 28.738 -0.129 0.000 1.201 37 Q HN 0.661 nan 8.270 nan 0.000 0.426 38 F N 0.417 120.129 119.950 -0.398 0.000 2.717 38 F HA 0.397 4.924 4.527 0.000 0.000 0.295 38 F C -0.057 175.649 175.800 -0.157 0.000 1.117 38 F CA -0.809 56.868 58.000 -0.539 0.000 1.361 38 F CB 0.604 38.764 39.000 -1.401 0.000 1.112 38 F HN 0.404 nan 8.300 nan 0.000 0.594 39 F N 1.645 121.057 119.950 -0.896 0.000 2.703 39 F HA 0.701 5.228 4.527 0.000 0.000 0.308 39 F C -1.200 174.290 175.800 -0.517 0.000 1.126 39 F CA -1.924 55.652 58.000 -0.706 0.000 0.959 39 F CB 1.107 39.646 39.000 -0.770 0.000 1.297 39 F HN 0.059 nan 8.300 nan 0.000 0.441 40 R N 2.513 122.596 120.500 -0.695 0.000 2.867 40 R HA 0.823 5.163 4.340 0.000 0.000 0.268 40 R C -2.370 173.796 176.300 -0.223 0.000 1.014 40 R CA -1.108 54.576 56.100 -0.694 0.000 0.946 40 R CB 2.403 32.449 30.300 -0.422 0.000 1.208 40 R HN 0.945 nan 8.270 nan 0.000 0.477 41 Y N 1.379 121.502 120.300 -0.294 0.000 2.436 41 Y HA 0.398 4.948 4.550 0.000 0.000 0.327 41 Y C -2.098 173.768 175.900 -0.057 0.000 1.138 41 Y CA -0.687 57.391 58.100 -0.036 0.000 1.042 41 Y CB 1.868 40.447 38.460 0.200 0.000 1.302 41 Y HN 1.079 nan 8.280 nan 0.000 0.439 42 N N 0.640 118.939 118.700 -0.667 0.000 2.509 42 N HA 0.434 5.174 4.740 0.000 0.000 0.280 42 N C -0.190 174.961 175.510 -0.598 0.000 1.306 42 N CA -0.302 52.458 53.050 -0.484 0.000 0.782 42 N CB 1.854 40.178 38.487 -0.272 0.000 1.493 42 N HN 0.423 nan 8.380 nan 0.000 0.498 43 S N -0.845 114.743 115.700 -0.186 0.000 2.461 43 S HA -0.053 4.417 4.470 0.000 0.000 0.228 43 S C 1.363 175.904 174.600 -0.098 0.000 1.005 43 S CA 0.406 58.559 58.200 -0.078 0.000 0.942 43 S CB -0.284 62.960 63.200 0.073 0.000 0.776 43 S HN 0.577 nan 8.310 nan 0.000 0.514 44 K N 1.314 121.647 120.400 -0.112 0.000 1.979 44 K HA -0.088 4.232 4.320 0.000 0.000 0.213 44 K C 1.657 178.206 176.600 -0.084 0.000 1.036 44 K CA 1.765 58.010 56.287 -0.070 0.000 0.954 44 K CB -0.535 31.933 32.500 -0.053 0.000 0.743 44 K HN 0.184 nan 8.250 nan 0.000 0.443 45 D N 0.085 120.415 120.400 -0.116 0.000 2.158 45 D HA -0.157 4.483 4.640 0.000 0.000 0.197 45 D C 0.355 176.596 176.300 -0.099 0.000 0.995 45 D CA 1.129 55.068 54.000 -0.102 0.000 0.846 45 D CB -0.006 40.725 40.800 -0.116 0.000 0.941 45 D HN 0.232 nan 8.370 nan 0.000 0.456 46 R N -1.284 119.092 120.500 -0.208 0.000 3.770 46 R HA -0.204 4.136 4.340 0.000 0.000 0.305 46 R C -0.659 175.703 176.300 0.103 0.000 1.184 46 R CA 0.773 56.799 56.100 -0.122 0.000 0.823 46 R CB -1.204 29.107 30.300 0.018 0.000 1.285 46 R HN 0.133 nan 8.270 nan 0.000 0.499 47 K N -0.016 120.409 120.400 0.041 0.000 2.443 47 K HA 0.349 4.669 4.320 0.000 0.000 0.252 47 K C -1.006 175.770 176.600 0.293 0.000 0.933 47 K CA -0.520 55.882 56.287 0.191 0.000 0.792 47 K CB 1.761 34.306 32.500 0.076 0.000 1.185 47 K HN 0.001 nan 8.250 nan 0.000 0.425 48 S N 3.054 118.984 115.700 0.382 0.000 2.455 48 S HA 0.153 4.623 4.470 0.000 0.000 0.278 48 S C -0.769 173.826 174.600 -0.008 0.000 1.216 48 S CA -0.326 58.066 58.200 0.319 0.000 1.055 48 S CB 0.648 64.056 63.200 0.346 0.000 0.939 48 S HN 0.446 nan 8.310 nan 0.000 0.494 49 Q N 3.848 123.568 119.800 -0.133 0.000 2.337 49 Q HA 0.424 4.764 4.340 0.000 0.000 0.266 49 Q C -2.433 173.238 176.000 -0.549 0.000 1.023 49 Q CA -2.336 53.252 55.803 -0.358 0.000 0.829 49 Q CB 1.937 30.560 28.738 -0.191 0.000 1.306 49 Q HN 0.352 nan 8.270 nan 0.000 0.449 50 P HA 0.086 nan 4.420 nan 0.000 0.272 50 P C -0.886 176.303 177.300 -0.185 0.000 1.230 50 P CA 0.138 62.935 63.100 -0.505 0.000 0.788 50 P CB 0.958 32.469 31.700 -0.315 0.000 0.949 51 M N 0.098 119.670 119.600 -0.047 0.000 2.690 51 M HA 0.479 4.959 4.480 0.000 0.000 0.302 51 M C 0.877 177.281 176.300 0.174 0.000 1.234 51 M CA -0.179 55.125 55.300 0.007 0.000 0.853 51 M CB 2.142 34.698 32.600 -0.073 0.000 1.748 51 M HN 0.721 nan 8.290 nan 0.000 0.469 52 G N 0.809 109.678 108.800 0.116 0.000 2.582 52 G HA2 -0.294 3.666 3.960 0.000 0.000 0.288 52 G HA3 -0.294 3.666 3.960 0.000 0.000 0.288 52 G C 0.455 175.426 174.900 0.118 0.000 1.247 52 G CA 0.272 45.453 45.100 0.136 0.000 0.972 52 G HN 0.739 nan 8.290 nan 0.000 0.557 53 L N -0.483 120.761 121.223 0.036 0.000 2.349 53 L HA -0.060 4.280 4.340 0.000 0.000 0.220 53 L C 2.447 179.208 176.870 -0.182 0.000 1.130 53 L CA 1.326 56.054 54.840 -0.187 0.000 0.791 53 L CB -0.237 41.540 42.059 -0.469 0.000 0.918 53 L HN 0.575 nan 8.230 nan 0.000 0.444 54 W N -0.200 121.124 121.300 0.040 0.000 3.180 54 W HA 0.035 4.695 4.660 0.000 0.000 0.254 54 W C 2.172 178.733 176.519 0.070 0.000 1.318 54 W CA 0.020 57.411 57.345 0.077 0.000 1.608 54 W CB -0.191 29.359 29.460 0.149 0.000 1.124 54 W HN 0.217 nan 8.180 nan 0.000 0.694 55 R N 0.524 121.131 120.500 0.179 0.000 2.115 55 R HA -0.135 4.205 4.340 0.000 0.000 0.226 55 R C 2.266 178.620 176.300 0.089 0.000 1.100 55 R CA 1.206 57.369 56.100 0.105 0.000 0.980 55 R CB -0.109 30.218 30.300 0.046 0.000 0.875 55 R HN 0.181 nan 8.270 nan 0.000 0.445 56 Q N 0.122 119.953 119.800 0.053 0.000 2.451 56 Q HA 0.059 4.399 4.340 0.000 0.000 0.206 56 Q C 0.229 176.263 176.000 0.056 0.000 0.947 56 Q CA 0.408 56.232 55.803 0.035 0.000 0.937 56 Q CB 0.244 28.978 28.738 -0.007 0.000 1.025 56 Q HN 0.079 nan 8.270 nan 0.000 0.511 57 V N 2.803 122.773 119.914 0.093 0.000 2.408 57 V HA 0.139 4.259 4.120 0.000 0.000 0.267 57 V C 0.073 176.250 176.094 0.138 0.000 1.047 57 V CA -0.295 62.078 62.300 0.123 0.000 0.937 57 V CB 0.667 32.588 31.823 0.164 0.000 0.999 57 V HN 0.130 nan 8.190 nan 0.000 0.472 58 E N 2.723 122.986 120.200 0.106 0.000 2.283 58 E HA 0.578 4.928 4.350 0.000 0.000 0.271 58 E C 1.106 177.700 176.600 -0.010 0.000 1.031 58 E CA 0.205 56.650 56.400 0.074 0.000 0.868 58 E CB 1.160 30.905 29.700 0.075 0.000 1.094 58 E HN 0.926 nan 8.360 nan 0.000 0.401 59 G N 1.802 110.558 108.800 -0.075 0.000 2.283 59 G HA2 -0.348 3.612 3.960 0.000 0.000 0.280 59 G HA3 -0.348 3.612 3.960 0.000 0.000 0.280 59 G C 0.591 175.209 174.900 -0.470 0.000 1.029 59 G CA 1.001 46.003 45.100 -0.163 0.000 0.840 59 G HN 0.571 nan 8.290 nan 0.000 0.505 60 M N -1.379 117.816 119.600 -0.675 0.000 2.357 60 M HA 0.314 4.794 4.480 0.000 0.000 0.266 60 M C 0.765 176.714 176.300 -0.585 0.000 1.095 60 M CA 1.479 56.173 55.300 -1.009 0.000 1.156 60 M CB 0.356 32.511 32.600 -0.743 0.000 1.365 60 M HN 0.201 nan 8.290 nan 0.000 0.447 61 E N 0.648 120.427 120.200 -0.702 0.000 2.321 61 E HA 0.169 4.519 4.350 0.000 0.000 0.278 61 E C -1.730 174.303 176.600 -0.946 0.000 0.902 61 E CA -0.537 55.342 56.400 -0.868 0.000 0.758 61 E CB 1.413 30.271 29.700 -1.404 0.000 1.213 61 E HN 0.045 nan 8.360 nan 0.000 0.426 62 D N 3.758 123.828 120.400 -0.550 0.000 2.383 62 D HA 0.070 4.710 4.640 0.000 0.000 0.245 62 D C 0.206 176.349 176.300 -0.262 0.000 1.263 62 D CA -0.009 53.795 54.000 -0.327 0.000 0.936 62 D CB 0.005 40.706 40.800 -0.165 0.000 1.053 62 D HN 0.531 nan 8.370 nan 0.000 0.507 63 W N 2.967 124.260 121.300 -0.011 0.000 2.388 63 W HA -0.069 4.591 4.660 0.000 0.000 0.294 63 W C 2.308 178.833 176.519 0.010 0.000 1.212 63 W CA -0.031 57.312 57.345 -0.004 0.000 1.271 63 W CB 0.123 29.593 29.460 0.016 0.000 1.126 63 W HN 0.326 nan 8.180 nan 0.000 0.535 64 K N 0.435 120.962 120.400 0.213 0.000 2.032 64 K HA -0.287 4.033 4.320 0.000 0.000 0.209 64 K C 2.021 178.674 176.600 0.087 0.000 1.048 64 K CA 1.951 58.318 56.287 0.134 0.000 0.927 64 K CB -0.395 32.160 32.500 0.090 0.000 0.712 64 K HN 0.156 nan 8.250 nan 0.000 0.441 65 Q N 1.016 120.841 119.800 0.041 0.000 2.084 65 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 65 Q C 1.667 177.672 176.000 0.008 0.000 0.978 65 Q CA 2.174 57.981 55.803 0.007 0.000 0.844 65 Q CB -0.105 28.614 28.738 -0.031 0.000 0.898 65 Q HN 0.234 nan 8.270 nan 0.000 0.426 66 D N -0.884 119.531 120.400 0.024 0.000 2.117 66 D HA -0.145 4.495 4.640 0.000 0.000 0.197 66 D C 1.720 178.025 176.300 0.008 0.000 0.987 66 D CA 1.664 55.677 54.000 0.021 0.000 0.829 66 D CB -0.083 40.771 40.800 0.090 0.000 0.961 66 D HN 0.255 nan 8.370 nan 0.000 0.460 67 S N 0.063 115.810 115.700 0.078 0.000 2.380 67 S HA -0.257 4.213 4.470 0.000 0.000 0.229 67 S C 1.906 176.501 174.600 -0.009 0.000 1.043 67 S CA 1.057 59.296 58.200 0.066 0.000 1.038 67 S CB -0.430 62.875 63.200 0.175 0.000 0.872 67 S HN 0.364 nan 8.310 nan 0.000 0.456 68 Q N 0.833 120.638 119.800 0.008 0.000 1.985 68 Q HA -0.110 4.230 4.340 0.000 0.000 0.207 68 Q C 2.425 178.393 176.000 -0.053 0.000 0.996 68 Q CA 1.234 57.032 55.803 -0.009 0.000 0.851 68 Q CB -0.804 27.931 28.738 -0.004 0.000 0.921 68 Q HN 0.588 nan 8.270 nan 0.000 0.418 69 L N 0.015 121.198 121.223 -0.067 0.000 2.291 69 L HA -0.055 4.285 4.340 0.000 0.000 0.214 69 L C 1.809 178.597 176.870 -0.136 0.000 1.120 69 L CA 1.498 56.285 54.840 -0.088 0.000 0.799 69 L CB -1.167 40.853 42.059 -0.066 0.000 0.925 69 L HN 0.066 nan 8.230 nan 0.000 0.446 70 Q N 0.890 120.574 119.800 -0.194 0.000 2.050 70 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 70 Q C 2.165 177.978 176.000 -0.313 0.000 0.980 70 Q CA 1.279 56.886 55.803 -0.326 0.000 0.840 70 Q CB -0.412 27.863 28.738 -0.772 0.000 0.898 70 Q HN 0.468 nan 8.270 nan 0.000 0.424 71 K N 0.913 121.176 120.400 -0.228 0.000 2.044 71 K HA -0.107 4.213 4.320 0.000 0.000 0.210 71 K C 1.963 178.494 176.600 -0.115 0.000 1.049 71 K CA 1.459 57.708 56.287 -0.065 0.000 0.927 71 K CB -0.529 31.984 32.500 0.021 0.000 0.713 71 K HN 0.167 nan 8.250 nan 0.000 0.443 72 A N 1.727 124.479 122.820 -0.113 0.000 1.903 72 A HA -0.236 4.084 4.320 0.000 0.000 0.219 72 A C 2.246 179.733 177.584 -0.162 0.000 1.191 72 A CA 2.053 54.018 52.037 -0.120 0.000 0.638 72 A CB -0.516 18.418 19.000 -0.110 0.000 0.823 72 A HN 0.400 nan 8.150 nan 0.000 0.451 73 R N -0.790 119.596 120.500 -0.189 0.000 2.081 73 R HA -0.143 4.197 4.340 0.000 0.000 0.235 73 R C 2.307 178.452 176.300 -0.258 0.000 1.131 73 R CA 1.282 57.251 56.100 -0.218 0.000 0.960 73 R CB -0.501 29.660 30.300 -0.232 0.000 0.856 73 R HN 0.823 nan 8.270 nan 0.000 0.436 74 E N 1.283 121.215 120.200 -0.447 0.000 2.097 74 E HA -0.239 4.111 4.350 0.000 0.000 0.196 74 E C 1.299 177.660 176.600 -0.399 0.000 1.000 74 E CA 1.548 57.395 56.400 -0.922 0.000 0.804 74 E CB 0.016 29.200 29.700 -0.859 0.000 0.740 74 E HN 0.259 nan 8.360 nan 0.000 0.454 75 D N 0.544 120.812 120.400 -0.221 0.000 2.092 75 D HA -0.184 4.456 4.640 0.000 0.000 0.193 75 D C 2.088 178.345 176.300 -0.073 0.000 0.994 75 D CA 1.442 55.373 54.000 -0.114 0.000 0.828 75 D CB -0.129 40.617 40.800 -0.091 0.000 0.963 75 D HN 0.299 nan 8.370 nan 0.000 0.450 76 I N 0.311 120.827 120.570 -0.089 0.000 2.361 76 I HA -0.203 3.967 4.170 0.000 0.000 0.251 76 I C 2.380 178.498 176.117 0.001 0.000 1.133 76 I CA 0.694 61.947 61.300 -0.077 0.000 1.413 76 I CB -1.236 36.659 38.000 -0.175 0.000 1.073 76 I HN -0.058 nan 8.210 nan 0.000 0.424 77 F N 1.802 121.693 119.950 -0.098 0.000 2.060 77 F HA -0.208 4.319 4.527 0.000 0.000 0.295 77 F C 2.704 178.545 175.800 0.068 0.000 1.120 77 F CA 1.699 59.723 58.000 0.040 0.000 1.205 77 F CB -0.076 39.020 39.000 0.161 0.000 0.986 77 F HN -0.145 nan 8.300 nan 0.000 0.470 78 M N 0.072 119.838 119.600 0.278 0.000 2.159 78 M HA -0.206 4.274 4.480 0.000 0.000 0.263 78 M C 2.171 178.501 176.300 0.051 0.000 1.063 78 M CA 1.408 56.825 55.300 0.195 0.000 1.110 78 M CB -1.529 31.167 32.600 0.159 0.000 1.374 78 M HN 0.289 nan 8.290 nan 0.000 0.411 79 E N 0.159 120.367 120.200 0.013 0.000 2.130 79 E HA -0.173 4.177 4.350 0.000 0.000 0.196 79 E C 1.685 178.246 176.600 -0.066 0.000 0.998 79 E CA 1.770 58.157 56.400 -0.021 0.000 0.806 79 E CB 0.123 29.808 29.700 -0.024 0.000 0.738 79 E HN 0.454 nan 8.360 nan 0.000 0.459 80 T N 1.553 116.045 114.554 -0.103 0.000 2.737 80 T HA -0.150 4.200 4.350 0.000 0.000 0.265 80 T C 1.837 176.376 174.700 -0.269 0.000 1.038 80 T CA 1.117 63.093 62.100 -0.207 0.000 1.144 80 T CB -0.294 68.425 68.868 -0.249 0.000 0.866 80 T HN 0.128 nan 8.240 nan 0.000 0.434 81 L N 1.692 122.780 121.223 -0.225 0.000 2.083 81 L HA 0.007 4.347 4.340 0.000 0.000 0.209 81 L C 2.292 179.110 176.870 -0.086 0.000 1.083 81 L CA 1.873 56.619 54.840 -0.156 0.000 0.752 81 L CB -0.609 41.455 42.059 0.008 0.000 0.899 81 L HN 0.102 nan 8.230 nan 0.000 0.433 82 K N -0.605 119.769 120.400 -0.042 0.000 2.009 82 K HA -0.236 4.084 4.320 0.000 0.000 0.210 82 K C 1.744 178.308 176.600 -0.061 0.000 1.049 82 K CA 2.069 58.346 56.287 -0.017 0.000 0.929 82 K CB -0.263 32.236 32.500 -0.002 0.000 0.714 82 K HN 0.361 nan 8.250 nan 0.000 0.440 83 D N 0.692 121.026 120.400 -0.110 0.000 2.149 83 D HA -0.145 4.495 4.640 0.000 0.000 0.198 83 D C 1.912 178.112 176.300 -0.166 0.000 0.990 83 D CA 1.155 55.076 54.000 -0.132 0.000 0.839 83 D CB -0.135 40.563 40.800 -0.170 0.000 0.948 83 D HN 0.341 nan 8.370 nan 0.000 0.460 84 I N 0.072 120.483 120.570 -0.265 0.000 2.202 84 I HA -0.217 3.953 4.170 0.000 0.000 0.242 84 I C 2.405 178.435 176.117 -0.146 0.000 1.091 84 I CA 0.609 61.699 61.300 -0.350 0.000 1.368 84 I CB -0.282 37.275 38.000 -0.739 0.000 1.058 84 I HN -0.106 nan 8.210 nan 0.000 0.410 85 V N 0.729 120.582 119.914 -0.101 0.000 2.295 85 V HA -0.298 3.822 4.120 0.000 0.000 0.246 85 V C 2.510 178.630 176.094 0.044 0.000 1.049 85 V CA 2.113 64.415 62.300 0.004 0.000 1.024 85 V CB -0.617 31.236 31.823 0.050 0.000 0.648 85 V HN 0.467 nan 8.190 nan 0.000 0.447 86 E N -0.903 119.307 120.200 0.017 0.000 2.160 86 E HA -0.289 4.061 4.350 0.000 0.000 0.195 86 E C 2.101 178.706 176.600 0.009 0.000 0.991 86 E CA 1.707 58.116 56.400 0.015 0.000 0.810 86 E CB -0.204 29.495 29.700 -0.000 0.000 0.742 86 E HN 0.767 nan 8.360 nan 0.000 0.466 87 Y N -0.759 119.445 120.300 -0.160 0.000 2.263 87 Y HA -0.151 4.399 4.550 0.000 0.000 0.292 87 Y C 1.028 176.771 175.900 -0.261 0.000 1.130 87 Y CA 1.339 59.285 58.100 -0.256 0.000 1.179 87 Y CB -0.000 38.221 38.460 -0.397 0.000 0.998 87 Y HN 0.056 nan 8.280 nan 0.000 0.532 88 Y N 1.345 121.634 120.300 -0.019 0.000 2.470 88 Y HA 0.058 4.608 4.550 0.000 0.000 0.284 88 Y C 0.722 176.586 175.900 -0.061 0.000 1.188 88 Y CA -0.073 57.984 58.100 -0.072 0.000 1.269 88 Y CB -0.191 38.285 38.460 0.026 0.000 1.094 88 Y HN 0.236 nan 8.280 nan 0.000 0.518 89 N N -0.574 118.153 118.700 0.045 0.000 2.853 89 N HA -0.283 4.457 4.740 0.000 0.000 0.239 89 N C 0.013 175.571 175.510 0.080 0.000 0.967 89 N CA 1.590 54.662 53.050 0.037 0.000 0.973 89 N CB -1.231 37.260 38.487 0.007 0.000 1.104 89 N HN 0.393 nan 8.380 nan 0.000 0.602 90 D N 0.835 121.312 120.400 0.129 0.000 3.032 90 D HA 0.170 4.810 4.640 0.000 0.000 0.241 90 D C 1.126 177.532 176.300 0.175 0.000 1.196 90 D CA 0.135 54.237 54.000 0.170 0.000 0.927 90 D CB -0.111 40.842 40.800 0.255 0.000 1.129 90 D HN 0.205 nan 8.370 nan 0.000 0.458 91 S N 0.885 116.656 115.700 0.118 0.000 2.370 91 S HA -0.155 4.315 4.470 0.000 0.000 0.226 91 S C 0.798 175.473 174.600 0.125 0.000 1.033 91 S CA 0.806 59.071 58.200 0.108 0.000 1.011 91 S CB -0.003 63.239 63.200 0.070 0.000 0.852 91 S HN 0.303 nan 8.310 nan 0.000 0.457 92 N N 1.337 120.103 118.700 0.110 0.000 2.645 92 N HA 0.576 5.316 4.740 0.000 0.000 0.233 92 N C -0.401 175.171 175.510 0.105 0.000 1.058 92 N CA 0.271 53.378 53.050 0.094 0.000 0.942 92 N CB 0.999 39.521 38.487 0.059 0.000 1.210 92 N HN 0.409 nan 8.380 nan 0.000 0.512 93 G N -0.751 108.122 108.800 0.122 0.000 2.596 93 G HA2 0.159 4.119 3.960 0.000 0.000 0.296 93 G HA3 0.159 4.119 3.960 0.000 0.000 0.296 93 G C -1.271 173.592 174.900 -0.062 0.000 1.513 93 G CA -0.628 44.488 45.100 0.027 0.000 0.851 93 G HN 0.161 nan 8.290 nan 0.000 0.548 94 S N 1.211 116.781 115.700 -0.216 0.000 2.405 94 S HA 0.460 4.930 4.470 0.000 0.000 0.291 94 S C -0.122 174.270 174.600 -0.346 0.000 1.137 94 S CA -0.467 57.636 58.200 -0.162 0.000 1.061 94 S CB -0.443 62.698 63.200 -0.098 0.000 1.001 94 S HN 0.473 nan 8.310 nan 0.000 0.507 95 H N 2.212 121.321 119.070 0.066 0.000 2.679 95 H HA 0.520 5.076 4.556 0.000 0.000 0.367 95 H C -0.695 174.677 175.328 0.073 0.000 1.162 95 H CA -0.657 55.411 56.048 0.033 0.000 1.181 95 H CB 1.822 31.669 29.762 0.141 0.000 1.693 95 H HN 0.292 nan 8.280 nan 0.000 0.538 96 V N 3.062 123.057 119.914 0.135 0.000 2.495 96 V HA 0.206 4.326 4.120 0.000 0.000 0.298 96 V C -0.394 175.853 176.094 0.254 0.000 1.031 96 V CA -0.824 61.578 62.300 0.169 0.000 0.871 96 V CB 2.041 33.923 31.823 0.099 0.000 0.988 96 V HN 0.372 nan 8.190 nan 0.000 0.432 97 L N 4.217 125.653 121.223 0.355 0.000 2.319 97 L HA 0.607 4.947 4.340 0.000 0.000 0.281 97 L C -0.401 176.830 176.870 0.600 0.000 1.005 97 L CA 0.222 55.302 54.840 0.401 0.000 0.828 97 L CB 1.486 43.654 42.059 0.183 0.000 1.227 97 L HN 0.836 nan 8.230 nan 0.000 0.415 98 Q N 2.894 123.044 119.800 0.585 0.000 2.337 98 Q HA 0.754 5.094 4.340 0.000 0.000 0.266 98 Q C -0.828 175.613 176.000 0.734 0.000 1.023 98 Q CA -0.798 55.375 55.803 0.618 0.000 0.829 98 Q CB 1.975 30.941 28.738 0.380 0.000 1.306 98 Q HN 0.893 nan 8.270 nan 0.000 0.449 99 G N 3.036 112.273 108.800 0.728 0.000 2.544 99 G HA2 0.544 4.504 3.960 0.000 0.000 0.313 99 G HA3 0.544 4.504 3.960 0.000 0.000 0.313 99 G C -1.119 174.052 174.900 0.452 0.000 1.316 99 G CA -0.541 44.849 45.100 0.483 0.000 0.944 99 G HN 0.541 nan 8.290 nan 0.000 0.489 100 R N 1.122 121.878 120.500 0.426 0.000 2.387 100 R HA 0.553 4.893 4.340 0.000 0.000 0.314 100 R C -1.573 175.017 176.300 0.484 0.000 0.958 100 R CA -0.680 55.732 56.100 0.520 0.000 0.846 100 R CB 2.066 32.739 30.300 0.622 0.000 1.147 100 R HN 0.502 nan 8.270 nan 0.000 0.447 101 F N 1.328 121.349 119.950 0.117 0.000 2.574 101 F HA 0.739 5.266 4.527 0.000 0.000 0.313 101 F C -0.798 174.735 175.800 -0.444 0.000 1.130 101 F CA -0.335 57.482 58.000 -0.305 0.000 0.936 101 F CB 2.240 40.943 39.000 -0.494 0.000 1.219 101 F HN 0.607 nan 8.300 nan 0.000 0.445 102 G N 2.753 110.508 108.800 -1.742 0.000 2.519 102 G HA2 0.514 4.474 3.960 0.000 0.000 0.292 102 G HA3 0.514 4.474 3.960 0.000 0.000 0.292 102 G C -1.834 172.468 174.900 -0.997 0.000 1.507 102 G CA -0.330 43.932 45.100 -1.395 0.000 0.806 102 G HN 1.375 nan 8.290 nan 0.000 0.523 103 c N -0.144 118.189 118.600 -0.444 0.000 2.848 103 c HA 1.038 5.608 4.570 0.000 0.000 0.317 103 c C -0.511 173.590 174.090 0.019 0.000 1.260 103 c CA -0.944 55.301 56.329 -0.140 0.000 1.656 103 c CB 1.276 43.716 42.510 -0.117 0.000 2.174 103 c HN 1.218 nan 8.230 nan 0.000 0.479 104 E N 1.119 121.368 120.200 0.082 0.000 2.366 104 E HA 0.761 5.111 4.350 0.000 0.000 0.278 104 E C -1.201 175.456 176.600 0.096 0.000 0.923 104 E CA -0.836 55.628 56.400 0.107 0.000 0.761 104 E CB 1.874 31.656 29.700 0.137 0.000 1.231 104 E HN 0.964 nan 8.360 nan 0.000 0.443 105 I N -1.467 119.173 120.570 0.115 0.000 2.603 105 I HA 0.667 4.837 4.170 0.000 0.000 0.300 105 I C -0.812 175.372 176.117 0.112 0.000 1.017 105 I CA -0.822 60.544 61.300 0.111 0.000 1.098 105 I CB 2.087 40.158 38.000 0.118 0.000 1.279 105 I HN 0.677 nan 8.210 nan 0.000 0.437 106 E N 4.103 124.352 120.200 0.081 0.000 2.224 106 E HA 0.346 4.696 4.350 0.000 0.000 0.265 106 E C -0.836 175.801 176.600 0.061 0.000 0.878 106 E CA -0.718 55.714 56.400 0.053 0.000 0.759 106 E CB 1.181 30.899 29.700 0.029 0.000 1.164 106 E HN 0.811 nan 8.360 nan 0.000 0.414 107 N N 3.801 122.541 118.700 0.066 0.000 2.714 107 N HA -0.267 4.473 4.740 0.000 0.000 0.252 107 N C -0.302 175.252 175.510 0.073 0.000 1.014 107 N CA 1.092 54.183 53.050 0.068 0.000 0.735 107 N CB -0.939 37.572 38.487 0.041 0.000 0.924 107 N HN 0.741 nan 8.380 nan 0.000 0.540 108 N N -1.924 116.836 118.700 0.099 0.000 2.965 108 N HA -0.219 4.521 4.740 0.000 0.000 0.232 108 N C -0.894 174.649 175.510 0.055 0.000 0.913 108 N CA 1.378 54.473 53.050 0.075 0.000 0.981 108 N CB -0.398 38.120 38.487 0.053 0.000 1.077 108 N HN 0.601 nan 8.380 nan 0.000 0.589 109 R N 0.216 120.750 120.500 0.057 0.000 2.637 109 R HA 0.451 4.791 4.340 0.000 0.000 0.291 109 R C -0.273 176.057 176.300 0.051 0.000 0.963 109 R CA -0.566 55.561 56.100 0.045 0.000 0.901 109 R CB 1.315 31.638 30.300 0.037 0.000 1.160 109 R HN 0.022 nan 8.270 nan 0.000 0.457 110 S N 1.083 116.809 115.700 0.044 0.000 2.575 110 S HA -0.051 4.419 4.470 0.000 0.000 0.295 110 S C 1.021 175.653 174.600 0.054 0.000 1.267 110 S CA 0.016 58.246 58.200 0.050 0.000 1.074 110 S CB 0.591 63.818 63.200 0.044 0.000 0.829 110 S HN 0.795 nan 8.310 nan 0.000 0.497 111 S N 1.533 117.271 115.700 0.063 0.000 2.589 111 S HA 0.519 4.989 4.470 0.000 0.000 0.235 111 S C 0.603 175.248 174.600 0.076 0.000 1.051 111 S CA 0.017 58.254 58.200 0.061 0.000 0.978 111 S CB 0.720 63.953 63.200 0.055 0.000 0.929 111 S HN 0.972 nan 8.310 nan 0.000 0.523 112 G N -0.027 108.831 108.800 0.096 0.000 2.547 112 G HA2 0.695 4.655 3.960 0.000 0.000 0.291 112 G HA3 0.695 4.655 3.960 0.000 0.000 0.291 112 G C -1.748 173.249 174.900 0.162 0.000 1.471 112 G CA -0.134 45.045 45.100 0.131 0.000 0.798 112 G HN 0.943 nan 8.290 nan 0.000 0.504 113 A N -0.397 122.553 122.820 0.216 0.000 2.604 113 A HA 0.971 5.291 4.320 0.000 0.000 0.295 113 A C -1.375 176.428 177.584 0.365 0.000 1.067 113 A CA -0.594 51.566 52.037 0.205 0.000 0.683 113 A CB 1.334 20.411 19.000 0.128 0.000 1.281 113 A HN 2.212 nan 8.150 nan 0.000 0.407 114 F N -1.555 118.490 119.950 0.158 0.000 2.641 114 F HA 0.883 5.410 4.527 0.000 0.000 0.308 114 F C -1.708 174.330 175.800 0.397 0.000 1.105 114 F CA -1.310 56.844 58.000 0.257 0.000 0.964 114 F CB 1.363 40.485 39.000 0.204 0.000 1.294 114 F HN 0.682 nan 8.300 nan 0.000 0.442 115 W N 4.494 126.034 121.300 0.399 0.000 2.957 115 W HA 0.590 5.250 4.660 0.000 0.000 0.327 115 W C -1.988 174.824 176.519 0.489 0.000 1.039 115 W CA -1.367 56.226 57.345 0.413 0.000 1.257 115 W CB 2.043 31.751 29.460 0.412 0.000 1.238 115 W HN 0.879 nan 8.180 nan 0.000 0.406 116 K N 4.146 124.991 120.400 0.740 0.000 2.498 116 K HA 0.568 4.888 4.320 0.000 0.000 0.254 116 K C -1.842 174.899 176.600 0.236 0.000 0.933 116 K CA -0.514 56.065 56.287 0.486 0.000 0.806 116 K CB 2.250 34.960 32.500 0.350 0.000 1.301 116 K HN 0.207 nan 8.250 nan 0.000 0.432 117 Y N 1.450 121.948 120.300 0.329 0.000 2.446 117 Y HA 0.449 4.999 4.550 0.000 0.000 0.345 117 Y C -0.976 174.976 175.900 0.086 0.000 0.984 117 Y CA -0.547 57.754 58.100 0.335 0.000 1.058 117 Y CB 1.586 40.284 38.460 0.396 0.000 1.220 117 Y HN 0.400 nan 8.280 nan 0.000 0.455 118 Y N 1.429 122.033 120.300 0.507 0.000 2.409 118 Y HA 0.415 4.965 4.550 0.000 0.000 0.343 118 Y C -1.207 174.915 175.900 0.369 0.000 0.973 118 Y CA -1.277 57.059 58.100 0.392 0.000 1.064 118 Y CB 1.696 40.322 38.460 0.276 0.000 1.207 118 Y HN 0.528 nan 8.280 nan 0.000 0.452 119 Y N 3.501 123.997 120.300 0.328 0.000 2.331 119 Y HA 0.347 4.897 4.550 0.000 0.000 0.334 119 Y C -0.163 175.851 175.900 0.189 0.000 0.960 119 Y CA -1.613 56.587 58.100 0.167 0.000 1.130 119 Y CB 0.844 39.314 38.460 0.016 0.000 1.164 119 Y HN 0.776 nan 8.280 nan 0.000 0.458 120 D N 4.657 124.849 120.400 -0.347 0.000 2.701 120 D HA -0.212 4.428 4.640 0.000 0.000 0.235 120 D C 1.279 177.545 176.300 -0.056 0.000 1.155 120 D CA 1.957 55.792 54.000 -0.275 0.000 0.649 120 D CB -1.127 39.394 40.800 -0.466 0.000 1.050 120 D HN 1.232 nan 8.370 nan 0.000 0.425 121 G N -1.068 107.767 108.800 0.057 0.000 2.284 121 G HA2 -0.369 3.591 3.960 0.000 0.000 0.247 121 G HA3 -0.369 3.591 3.960 0.000 0.000 0.247 121 G C 0.416 175.436 174.900 0.199 0.000 1.012 121 G CA 0.669 45.817 45.100 0.080 0.000 0.618 121 G HN 0.507 nan 8.290 nan 0.000 0.521 122 K N 1.114 121.656 120.400 0.236 0.000 2.118 122 K HA 0.450 4.770 4.320 0.000 0.000 0.264 122 K C -0.708 176.127 176.600 0.393 0.000 1.000 122 K CA -0.742 55.712 56.287 0.278 0.000 0.929 122 K CB 0.647 33.285 32.500 0.230 0.000 1.021 122 K HN 0.090 nan 8.250 nan 0.000 0.463 123 D N 1.347 121.905 120.400 0.264 0.000 2.450 123 D HA -0.050 4.590 4.640 0.000 0.000 0.247 123 D C -0.009 176.454 176.300 0.271 0.000 1.162 123 D CA 0.490 54.539 54.000 0.082 0.000 0.879 123 D CB 0.314 40.957 40.800 -0.261 0.000 1.163 123 D HN 0.441 nan 8.370 nan 0.000 0.472 124 Y N 3.247 123.639 120.300 0.153 0.000 2.439 124 Y HA 0.414 4.964 4.550 0.000 0.000 0.281 124 Y C 0.233 176.271 175.900 0.231 0.000 1.145 124 Y CA 0.251 58.470 58.100 0.199 0.000 1.252 124 Y CB 0.512 39.071 38.460 0.165 0.000 1.271 124 Y HN 0.416 nan 8.280 nan 0.000 0.516 125 I N 0.147 120.872 120.570 0.257 0.000 3.006 125 I HA 0.317 4.487 4.170 0.000 0.000 0.306 125 I C -1.711 174.739 176.117 0.556 0.000 1.250 125 I CA -0.733 60.693 61.300 0.209 0.000 0.996 125 I CB 2.435 40.335 38.000 -0.165 0.000 1.261 125 I HN 0.168 nan 8.210 nan 0.000 0.442 126 E N 3.909 124.483 120.200 0.625 0.000 2.335 126 E HA 0.268 4.618 4.350 0.000 0.000 0.280 126 E C -2.002 174.893 176.600 0.492 0.000 0.918 126 E CA -0.637 56.151 56.400 0.647 0.000 0.765 126 E CB 1.897 31.976 29.700 0.631 0.000 1.218 126 E HN 0.394 nan 8.360 nan 0.000 0.425 127 F N 4.196 124.173 119.950 0.044 0.000 2.424 127 F HA 0.357 4.884 4.527 0.000 0.000 0.356 127 F C -0.172 175.532 175.800 -0.160 0.000 1.110 127 F CA -0.599 57.086 58.000 -0.525 0.000 1.161 127 F CB 0.675 39.066 39.000 -1.016 0.000 1.115 127 F HN 0.345 nan 8.300 nan 0.000 0.507 128 N N 5.736 124.008 118.700 -0.713 0.000 2.527 128 N HA 0.089 4.829 4.740 0.000 0.000 0.236 128 N C 0.545 175.530 175.510 -0.875 0.000 0.999 128 N CA -0.361 52.370 53.050 -0.532 0.000 0.935 128 N CB 0.716 39.028 38.487 -0.292 0.000 1.132 128 N HN 0.760 nan 8.380 nan 0.000 0.511 129 K N 1.929 121.952 120.400 -0.628 0.000 2.504 129 K HA 0.048 4.368 4.320 0.000 0.000 0.195 129 K C 0.436 176.917 176.600 -0.198 0.000 1.036 129 K CA 0.638 56.673 56.287 -0.420 0.000 0.984 129 K CB 0.359 32.902 32.500 0.072 0.000 0.788 129 K HN 0.253 nan 8.250 nan 0.000 0.488 130 E N 1.650 121.741 120.200 -0.181 0.000 2.072 130 E HA -0.081 4.269 4.350 0.000 0.000 0.190 130 E C 2.055 178.590 176.600 -0.108 0.000 0.982 130 E CA 0.986 57.327 56.400 -0.099 0.000 0.803 130 E CB -0.210 29.448 29.700 -0.070 0.000 0.755 130 E HN 0.442 nan 8.360 nan 0.000 0.453 131 I N 1.798 122.268 120.570 -0.167 0.000 2.113 131 I HA -0.118 4.052 4.170 0.000 0.000 0.238 131 I C -0.869 175.193 176.117 -0.091 0.000 1.070 131 I CA 0.615 61.837 61.300 -0.129 0.000 1.332 131 I CB -1.779 36.130 38.000 -0.153 0.000 1.044 131 I HN 0.107 nan 8.210 nan 0.000 0.402 132 P HA 0.500 nan 4.420 nan 0.000 0.282 132 P C -0.986 176.166 177.300 -0.247 0.000 1.259 132 P CA -0.027 62.911 63.100 -0.271 0.000 0.826 132 P CB 2.026 33.650 31.700 -0.125 0.000 1.064 133 A N 0.737 123.272 122.820 -0.474 0.000 2.566 133 A HA 0.550 4.870 4.320 0.000 0.000 0.290 133 A C -2.048 175.344 177.584 -0.320 0.000 1.071 133 A CA -0.837 51.067 52.037 -0.222 0.000 0.658 133 A CB 0.348 19.285 19.000 -0.105 0.000 1.285 133 A HN 0.462 nan 8.150 nan 0.000 0.427 134 W N 0.031 121.355 121.300 0.041 0.000 2.375 134 W HA 0.564 5.224 4.660 0.000 0.000 0.336 134 W C -0.296 176.158 176.519 -0.109 0.000 1.160 134 W CA -0.236 57.138 57.345 0.049 0.000 1.266 134 W CB 1.767 31.279 29.460 0.088 0.000 1.195 134 W HN 0.407 nan 8.180 nan 0.000 0.599 135 V N 4.247 124.224 119.914 0.105 0.000 2.380 135 V HA 0.272 4.392 4.120 0.000 0.000 0.286 135 V C -2.234 173.584 176.094 -0.460 0.000 1.015 135 V CA -2.233 59.935 62.300 -0.220 0.000 0.834 135 V CB 1.113 32.773 31.823 -0.271 0.000 1.009 135 V HN 0.272 nan 8.190 nan 0.000 0.428 136 P HA 0.376 nan 4.420 nan 0.000 0.275 136 P C -0.312 176.602 177.300 -0.644 0.000 1.227 136 P CA -0.006 62.795 63.100 -0.497 0.000 0.781 136 P CB 0.595 32.060 31.700 -0.391 0.000 0.906 137 F N -0.435 119.413 119.950 -0.170 0.000 2.798 137 F HA 0.255 4.782 4.527 0.000 0.000 0.328 137 F C 0.596 176.371 175.800 -0.042 0.000 1.098 137 F CA 0.131 58.092 58.000 -0.065 0.000 1.172 137 F CB 0.752 39.747 39.000 -0.009 0.000 1.072 137 F HN 0.184 nan 8.300 nan 0.000 0.555 138 D N 0.658 121.057 120.400 -0.001 0.000 2.879 138 D HA 0.212 4.852 4.640 0.000 0.000 0.236 138 D C -2.113 174.141 176.300 -0.077 0.000 1.171 138 D CA -1.941 52.089 54.000 0.051 0.000 0.868 138 D CB 2.984 43.893 40.800 0.182 0.000 1.598 138 D HN -0.237 nan 8.370 nan 0.000 0.497 139 P HA -0.194 nan 4.420 nan 0.000 0.216 139 P C 1.155 178.276 177.300 -0.298 0.000 1.154 139 P CA 1.489 64.558 63.100 -0.051 0.000 0.865 139 P CB 0.110 31.883 31.700 0.122 0.000 0.789 140 A N 0.544 123.107 122.820 -0.427 0.000 1.940 140 A HA -0.089 4.231 4.320 0.000 0.000 0.219 140 A C 2.438 179.657 177.584 -0.609 0.000 1.176 140 A CA 2.148 53.634 52.037 -0.917 0.000 0.631 140 A CB -1.538 17.037 19.000 -0.708 0.000 0.814 140 A HN 0.244 nan 8.150 nan 0.000 0.446 141 A N -1.124 121.326 122.820 -0.617 0.000 2.178 141 A HA -0.145 4.175 4.320 0.000 0.000 0.218 141 A C 1.968 179.182 177.584 -0.615 0.000 1.157 141 A CA 1.391 52.867 52.037 -0.935 0.000 0.689 141 A CB -0.389 17.837 19.000 -1.291 0.000 0.787 141 A HN 0.546 nan 8.150 nan 0.000 0.465 142 Q N -0.328 119.193 119.800 -0.466 0.000 2.124 142 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 142 Q C 2.010 177.806 176.000 -0.340 0.000 0.977 142 Q CA 1.340 56.935 55.803 -0.346 0.000 0.850 142 Q CB -0.326 28.257 28.738 -0.258 0.000 0.901 142 Q HN 0.811 nan 8.270 nan 0.000 0.429 143 I N 0.223 120.556 120.570 -0.394 0.000 2.163 143 I HA -0.238 3.932 4.170 0.000 0.000 0.240 143 I C 2.226 178.099 176.117 -0.406 0.000 1.081 143 I CA 1.285 62.377 61.300 -0.345 0.000 1.353 143 I CB -0.495 37.296 38.000 -0.348 0.000 1.054 143 I HN 0.115 nan 8.210 nan 0.000 0.407 144 T N 0.611 114.826 114.554 -0.564 0.000 2.684 144 T HA -0.265 4.085 4.350 0.000 0.000 0.267 144 T C 1.866 176.035 174.700 -0.884 0.000 1.036 144 T CA 1.900 63.458 62.100 -0.903 0.000 1.148 144 T CB -0.286 67.880 68.868 -1.170 0.000 0.863 144 T HN 0.205 nan 8.240 nan 0.000 0.436 145 K N 1.199 121.222 120.400 -0.628 0.000 2.113 145 K HA -0.187 4.133 4.320 0.000 0.000 0.208 145 K C 2.276 178.770 176.600 -0.177 0.000 1.047 145 K CA 1.675 57.754 56.287 -0.346 0.000 0.928 145 K CB -0.252 32.099 32.500 -0.249 0.000 0.716 145 K HN 0.347 nan 8.250 nan 0.000 0.446 146 Q N -0.269 119.414 119.800 -0.195 0.000 2.137 146 Q HA -0.005 4.335 4.340 0.000 0.000 0.198 146 Q C 1.815 177.790 176.000 -0.040 0.000 0.960 146 Q CA 1.229 56.976 55.803 -0.094 0.000 0.847 146 Q CB 0.141 28.814 28.738 -0.108 0.000 0.915 146 Q HN 0.264 nan 8.270 nan 0.000 0.448 147 K N -0.524 119.813 120.400 -0.106 0.000 2.001 147 K HA -0.145 4.175 4.320 0.000 0.000 0.208 147 K C 1.578 178.289 176.600 0.186 0.000 1.048 147 K CA 1.151 57.439 56.287 0.002 0.000 0.932 147 K CB -0.059 32.398 32.500 -0.072 0.000 0.715 147 K HN 0.299 nan 8.250 nan 0.000 0.437 148 W N 1.417 122.607 121.300 -0.183 0.000 2.595 148 W HA -0.020 4.640 4.660 0.000 0.000 0.257 148 W C 0.835 177.424 176.519 0.118 0.000 1.267 148 W CA 0.483 57.709 57.345 -0.199 0.000 1.300 148 W CB -0.182 28.939 29.460 -0.566 0.000 1.120 148 W HN 0.179 nan 8.180 nan 0.000 0.618 149 E N -0.795 119.620 120.200 0.359 0.000 2.558 149 E HA 0.241 4.591 4.350 0.000 0.000 0.205 149 E C 1.919 178.659 176.600 0.233 0.000 1.006 149 E CA 0.077 56.679 56.400 0.338 0.000 0.961 149 E CB 0.374 30.226 29.700 0.253 0.000 1.044 149 E HN -0.008 nan 8.360 nan 0.000 0.465 150 A N 1.503 124.499 122.820 0.293 0.000 1.869 150 A HA -0.191 4.129 4.320 0.000 0.000 0.218 150 A C 1.183 178.765 177.584 -0.003 0.000 1.203 150 A CA 1.337 53.476 52.037 0.170 0.000 0.638 150 A CB -0.043 19.119 19.000 0.271 0.000 0.831 150 A HN 0.123 nan 8.150 nan 0.000 0.450 151 E N -0.804 119.227 120.200 -0.281 0.000 2.216 151 E HA 0.278 4.628 4.350 0.000 0.000 0.279 151 E C -2.015 174.372 176.600 -0.356 0.000 0.997 151 E CA -2.043 54.051 56.400 -0.510 0.000 0.817 151 E CB 0.805 29.904 29.700 -1.003 0.000 1.096 151 E HN 0.122 nan 8.360 nan 0.000 0.393 152 P HA -0.128 nan 4.420 nan 0.000 0.221 152 P C 1.275 178.542 177.300 -0.055 0.000 1.145 152 P CA 0.657 63.715 63.100 -0.070 0.000 0.795 152 P CB 0.248 31.918 31.700 -0.050 0.000 0.775 153 V N -2.026 117.800 119.914 -0.146 0.000 2.427 153 V HA -0.265 3.856 4.120 0.000 0.000 0.248 153 V C 2.054 178.193 176.094 0.075 0.000 1.051 153 V CA 1.623 63.887 62.300 -0.060 0.000 1.048 153 V CB -1.753 30.009 31.823 -0.101 0.000 0.666 153 V HN 0.026 nan 8.190 nan 0.000 0.456 154 Y N 1.259 121.604 120.300 0.075 0.000 2.151 154 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 154 Y C 2.600 178.571 175.900 0.119 0.000 1.166 154 Y CA 1.162 59.312 58.100 0.084 0.000 1.163 154 Y CB -1.558 36.956 38.460 0.090 0.000 0.974 154 Y HN 0.188 nan 8.280 nan 0.000 0.511 155 V N -0.906 119.197 119.914 0.314 0.000 2.626 155 V HA -0.233 3.887 4.120 0.000 0.000 0.252 155 V C 2.121 178.372 176.094 0.261 0.000 1.067 155 V CA 1.733 64.215 62.300 0.303 0.000 1.081 155 V CB -0.760 31.220 31.823 0.262 0.000 0.686 155 V HN 0.215 nan 8.190 nan 0.000 0.468 156 Q N 0.162 120.076 119.800 0.190 0.000 2.187 156 Q HA 0.016 4.356 4.340 0.000 0.000 0.199 156 Q C 2.395 178.492 176.000 0.162 0.000 0.957 156 Q CA 1.298 57.196 55.803 0.158 0.000 0.857 156 Q CB -0.171 28.630 28.738 0.105 0.000 0.929 156 Q HN 0.587 nan 8.270 nan 0.000 0.453 157 R N -0.851 119.749 120.500 0.168 0.000 2.075 157 R HA 0.086 4.426 4.340 0.000 0.000 0.226 157 R C 2.148 178.562 176.300 0.190 0.000 1.114 157 R CA 0.935 57.137 56.100 0.170 0.000 0.972 157 R CB -0.350 30.057 30.300 0.178 0.000 0.869 157 R HN 0.193 nan 8.270 nan 0.000 0.437 158 A N 1.950 124.835 122.820 0.108 0.000 1.908 158 A HA -0.228 4.092 4.320 0.000 0.000 0.218 158 A C 2.107 179.704 177.584 0.022 0.000 1.181 158 A CA 1.551 53.543 52.037 -0.074 0.000 0.627 158 A CB -0.399 18.131 19.000 -0.784 0.000 0.818 158 A HN 0.218 nan 8.150 nan 0.000 0.445 159 K N -0.387 120.150 120.400 0.229 0.000 2.057 159 K HA -0.085 4.235 4.320 0.000 0.000 0.207 159 K C 2.154 178.912 176.600 0.262 0.000 1.049 159 K CA 1.210 57.731 56.287 0.391 0.000 0.931 159 K CB -0.319 32.384 32.500 0.337 0.000 0.714 159 K HN 0.372 nan 8.250 nan 0.000 0.440 160 A N 0.164 123.105 122.820 0.202 0.000 1.930 160 A HA -0.175 4.145 4.320 0.000 0.000 0.217 160 A C 2.020 179.685 177.584 0.135 0.000 1.175 160 A CA 1.156 53.275 52.037 0.137 0.000 0.627 160 A CB -0.808 18.250 19.000 0.098 0.000 0.815 160 A HN 0.519 nan 8.150 nan 0.000 0.443 161 Y N 0.075 120.438 120.300 0.104 0.000 2.145 161 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 161 Y C 2.188 178.163 175.900 0.125 0.000 1.145 161 Y CA 1.825 59.977 58.100 0.087 0.000 1.148 161 Y CB -0.109 38.380 38.460 0.050 0.000 0.981 161 Y HN 0.222 nan 8.280 nan 0.000 0.507 162 L N -0.291 121.172 121.223 0.400 0.000 1.976 162 L HA -0.234 4.106 4.340 0.000 0.000 0.209 162 L C 2.228 179.194 176.870 0.158 0.000 1.071 162 L CA 1.795 56.807 54.840 0.287 0.000 0.746 162 L CB -0.493 41.778 42.059 0.354 0.000 0.890 162 L HN 0.261 nan 8.230 nan 0.000 0.432 163 E N -0.873 119.422 120.200 0.159 0.000 2.274 163 E HA -0.175 4.175 4.350 0.000 0.000 0.194 163 E C 1.466 178.096 176.600 0.049 0.000 0.996 163 E CA 0.911 57.372 56.400 0.102 0.000 0.840 163 E CB 0.315 30.081 29.700 0.110 0.000 0.772 163 E HN 0.518 nan 8.360 nan 0.000 0.491 164 E N -0.752 119.461 120.200 0.022 0.000 2.940 164 E HA -0.034 4.316 4.350 0.000 0.000 0.203 164 E C 1.498 178.038 176.600 -0.099 0.000 0.995 164 E CA -0.049 56.333 56.400 -0.030 0.000 1.396 164 E CB 0.221 29.905 29.700 -0.026 0.000 1.310 164 E HN -0.116 nan 8.360 nan 0.000 0.613 165 E N 0.724 120.812 120.200 -0.188 0.000 2.118 165 E HA -0.200 4.150 4.350 0.000 0.000 0.195 165 E C 1.859 178.299 176.600 -0.268 0.000 0.992 165 E CA 1.230 57.407 56.400 -0.372 0.000 0.804 165 E CB -0.239 28.922 29.700 -0.898 0.000 0.741 165 E HN 0.283 nan 8.360 nan 0.000 0.458 166 c N -0.086 118.448 118.600 -0.109 0.000 2.508 166 c HA 0.044 4.614 4.570 0.000 0.000 0.280 166 c C -0.686 173.362 174.090 -0.069 0.000 1.262 166 c CA 0.806 57.126 56.329 -0.015 0.000 1.706 166 c CB -1.296 41.217 42.510 0.005 0.000 2.078 166 c HN 0.361 nan 8.230 nan 0.000 0.480 167 P HA 0.004 nan 4.420 nan 0.000 0.220 167 P C 1.535 178.786 177.300 -0.081 0.000 1.148 167 P CA 2.293 65.363 63.100 -0.051 0.000 0.803 167 P CB -0.248 31.440 31.700 -0.020 0.000 0.782 168 A N -0.638 122.121 122.820 -0.102 0.000 1.877 168 A HA -0.186 4.134 4.320 0.000 0.000 0.216 168 A C 2.225 179.703 177.584 -0.177 0.000 1.186 168 A CA 2.452 54.416 52.037 -0.120 0.000 0.620 168 A CB -1.901 17.023 19.000 -0.127 0.000 0.822 168 A HN 0.156 nan 8.150 nan 0.000 0.443 169 T N 0.135 114.547 114.554 -0.237 0.000 2.746 169 T HA -0.120 4.230 4.350 0.000 0.000 0.267 169 T C 1.822 176.200 174.700 -0.536 0.000 1.039 169 T CA 1.393 63.234 62.100 -0.432 0.000 1.142 169 T CB -0.384 68.246 68.868 -0.398 0.000 0.866 169 T HN 0.303 nan 8.240 nan 0.000 0.444 170 L N 1.738 122.790 121.223 -0.284 0.000 1.970 170 L HA -0.086 4.254 4.340 0.000 0.000 0.212 170 L C 2.440 179.242 176.870 -0.113 0.000 1.071 170 L CA 1.790 56.530 54.840 -0.166 0.000 0.751 170 L CB -0.655 41.368 42.059 -0.061 0.000 0.889 170 L HN 0.085 nan 8.230 nan 0.000 0.432 171 R N -0.411 120.033 120.500 -0.094 0.000 2.103 171 R HA -0.226 4.114 4.340 0.000 0.000 0.242 171 R C 2.388 178.670 176.300 -0.031 0.000 1.142 171 R CA 1.835 57.898 56.100 -0.062 0.000 0.960 171 R CB -0.519 29.750 30.300 -0.053 0.000 0.858 171 R HN 0.427 nan 8.270 nan 0.000 0.439 172 K N 0.141 120.508 120.400 -0.056 0.000 2.020 172 K HA -0.210 4.111 4.320 0.000 0.000 0.212 172 K C 1.873 178.618 176.600 0.241 0.000 1.050 172 K CA 1.634 57.944 56.287 0.039 0.000 0.929 172 K CB -0.143 32.321 32.500 -0.059 0.000 0.714 172 K HN 0.121 nan 8.250 nan 0.000 0.443 173 Y N 1.060 121.367 120.300 0.012 0.000 2.274 173 Y HA -0.137 4.413 4.550 0.000 0.000 0.290 173 Y C 2.113 178.063 175.900 0.082 0.000 1.145 173 Y CA 0.583 58.686 58.100 0.005 0.000 1.203 173 Y CB -0.574 37.763 38.460 -0.206 0.000 0.984 173 Y HN 0.086 nan 8.280 nan 0.000 0.533 174 L N -0.321 120.990 121.223 0.146 0.000 2.201 174 L HA -0.225 4.115 4.340 0.000 0.000 0.212 174 L C 2.270 179.137 176.870 -0.006 0.000 1.105 174 L CA 1.206 56.047 54.840 0.000 0.000 0.775 174 L CB -0.361 41.606 42.059 -0.154 0.000 0.913 174 L HN 0.162 nan 8.230 nan 0.000 0.440 175 K N -0.640 119.769 120.400 0.015 0.000 2.103 175 K HA -0.198 4.122 4.320 0.000 0.000 0.207 175 K C 1.759 178.239 176.600 -0.201 0.000 1.048 175 K CA 1.587 57.794 56.287 -0.133 0.000 0.930 175 K CB -0.106 32.252 32.500 -0.235 0.000 0.716 175 K HN 0.285 nan 8.250 nan 0.000 0.444 176 Y N -0.660 119.664 120.300 0.039 0.000 2.510 176 Y HA 0.058 4.608 4.550 0.000 0.000 0.273 176 Y C 1.801 177.731 175.900 0.050 0.000 1.119 176 Y CA 0.279 58.409 58.100 0.050 0.000 1.286 176 Y CB 0.734 39.246 38.460 0.087 0.000 1.061 176 Y HN -0.066 nan 8.280 nan 0.000 0.542 177 S N -1.536 114.289 115.700 0.208 0.000 2.632 177 S HA 0.054 4.524 4.470 0.000 0.000 0.237 177 S C 1.667 176.315 174.600 0.079 0.000 1.037 177 S CA -0.377 57.935 58.200 0.186 0.000 1.009 177 S CB 0.377 63.845 63.200 0.446 0.000 0.974 177 S HN 0.119 nan 8.310 nan 0.000 0.544 178 K N 3.083 123.484 120.400 0.002 0.000 2.034 178 K HA -0.216 4.104 4.320 0.000 0.000 0.214 178 K C 1.758 178.380 176.600 0.035 0.000 1.051 178 K CA 2.114 58.378 56.287 -0.037 0.000 0.931 178 K CB -0.640 31.808 32.500 -0.087 0.000 0.715 178 K HN 0.700 nan 8.250 nan 0.000 0.446 179 N N 0.236 118.940 118.700 0.006 0.000 2.094 179 N HA -0.185 4.555 4.740 0.000 0.000 0.191 179 N C 2.011 177.517 175.510 -0.007 0.000 1.023 179 N CA 1.589 54.640 53.050 0.002 0.000 0.857 179 N CB -0.435 38.036 38.487 -0.027 0.000 1.013 179 N HN 0.152 nan 8.380 nan 0.000 0.426 180 I N 0.652 121.189 120.570 -0.056 0.000 2.133 180 I HA -0.229 3.941 4.170 0.000 0.000 0.238 180 I C 2.238 178.341 176.117 -0.024 0.000 1.074 180 I CA 1.129 62.346 61.300 -0.139 0.000 1.342 180 I CB -0.351 37.447 38.000 -0.337 0.000 1.053 180 I HN 0.176 nan 8.210 nan 0.000 0.404 181 L N 0.197 121.498 121.223 0.130 0.000 2.191 181 L HA -0.202 4.138 4.340 0.000 0.000 0.212 181 L C 1.446 178.553 176.870 0.396 0.000 1.103 181 L CA 0.966 56.005 54.840 0.331 0.000 0.769 181 L CB -0.609 41.719 42.059 0.449 0.000 0.908 181 L HN 0.256 nan 8.230 nan 0.000 0.438 182 D N -0.283 120.288 120.400 0.286 0.000 2.340 182 D HA 0.022 4.662 4.640 0.000 0.000 0.220 182 D C 0.708 177.142 176.300 0.222 0.000 1.039 182 D CA 0.144 54.296 54.000 0.254 0.000 0.866 182 D CB 0.101 41.023 40.800 0.204 0.000 0.913 182 D HN 0.179 nan 8.370 nan 0.000 0.523 183 R N 0.800 121.441 120.500 0.235 0.000 2.697 183 R HA 0.055 4.395 4.340 0.000 0.000 0.265 183 R C 0.343 176.827 176.300 0.307 0.000 1.009 183 R CA 0.496 56.730 56.100 0.224 0.000 1.099 183 R CB 0.395 30.789 30.300 0.156 0.000 0.965 183 R HN -0.031 nan 8.270 nan 0.000 0.428 184 Q N 2.376 122.313 119.800 0.229 0.000 3.122 184 Q HA 0.151 4.491 4.340 0.000 0.000 0.282 184 Q C -1.401 174.736 176.000 0.228 0.000 0.947 184 Q CA -0.302 55.643 55.803 0.237 0.000 0.812 184 Q CB 1.297 30.127 28.738 0.153 0.000 1.333 184 Q HN 0.475 nan 8.270 nan 0.000 0.430 185 D N 2.646 123.206 120.400 0.267 0.000 2.295 185 D HA 0.280 4.920 4.640 0.000 0.000 0.248 185 D C -2.246 174.132 176.300 0.131 0.000 1.154 185 D CA -1.531 52.577 54.000 0.180 0.000 0.857 185 D CB 1.252 42.155 40.800 0.172 0.000 1.117 185 D HN 0.088 nan 8.370 nan 0.000 0.468 186 P HA 0.254 nan 4.420 nan 0.000 0.277 186 P C -2.591 174.657 177.300 -0.087 0.000 1.240 186 P CA -1.537 61.546 63.100 -0.029 0.000 0.798 186 P CB 0.142 31.841 31.700 -0.001 0.000 0.979 187 P HA 0.174 nan 4.420 nan 0.000 0.290 187 P C -0.816 176.334 177.300 -0.250 0.000 1.276 187 P CA -0.230 62.756 63.100 -0.190 0.000 0.808 187 P CB 0.693 32.157 31.700 -0.393 0.000 0.966 188 S N 1.417 116.865 115.700 -0.419 0.000 2.537 188 S HA 0.411 4.881 4.470 0.000 0.000 0.275 188 S C 0.482 174.804 174.600 -0.463 0.000 1.272 188 S CA -0.605 57.302 58.200 -0.488 0.000 1.050 188 S CB 0.661 63.436 63.200 -0.708 0.000 0.961 188 S HN 0.466 nan 8.310 nan 0.000 0.496 189 V N 0.988 120.800 119.914 -0.171 0.000 2.715 189 V HA 0.916 5.036 4.120 0.000 0.000 0.310 189 V C -0.730 175.420 176.094 0.093 0.000 1.054 189 V CA -0.661 61.625 62.300 -0.023 0.000 0.928 189 V CB 1.692 33.462 31.823 -0.088 0.000 1.007 189 V HN 0.557 nan 8.190 nan 0.000 0.437 190 V N 4.428 124.443 119.914 0.168 0.000 2.623 190 V HA 0.483 4.603 4.120 0.000 0.000 0.304 190 V C -0.274 175.901 176.094 0.135 0.000 1.054 190 V CA -0.466 61.934 62.300 0.166 0.000 0.882 190 V CB 2.028 33.979 31.823 0.213 0.000 1.002 190 V HN 0.886 nan 8.190 nan 0.000 0.424 191 V N 3.992 123.994 119.914 0.147 0.000 2.539 191 V HA 0.674 4.794 4.120 0.000 0.000 0.292 191 V C 0.175 176.387 176.094 0.196 0.000 1.045 191 V CA 0.041 62.467 62.300 0.210 0.000 0.945 191 V CB 2.096 34.101 31.823 0.304 0.000 0.993 191 V HN 0.991 nan 8.190 nan 0.000 0.464 192 T N 2.928 117.579 114.554 0.161 0.000 3.071 192 T HA 0.365 4.715 4.350 0.000 0.000 0.311 192 T C -0.396 174.307 174.700 0.004 0.000 1.042 192 T CA -0.553 61.605 62.100 0.097 0.000 1.028 192 T CB 1.524 70.424 68.868 0.053 0.000 1.068 192 T HN 0.839 nan 8.240 nan 0.000 0.451 193 S N 2.562 118.270 115.700 0.013 0.000 2.617 193 S HA 0.781 5.251 4.470 0.000 0.000 0.283 193 S C -0.764 173.874 174.600 0.063 0.000 1.189 193 S CA -0.534 57.613 58.200 -0.088 0.000 1.036 193 S CB 1.297 64.488 63.200 -0.014 0.000 1.014 193 S HN 0.873 nan 8.310 nan 0.000 0.522 194 H N 0.126 119.134 119.070 -0.103 0.000 3.038 194 H HA 0.562 5.118 4.556 0.000 0.000 0.362 194 H C -1.471 173.817 175.328 -0.067 0.000 1.167 194 H CA -0.320 55.692 56.048 -0.060 0.000 1.197 194 H CB 1.919 31.646 29.762 -0.058 0.000 1.840 194 H HN 0.737 nan 8.280 nan 0.000 0.540 195 Q N 2.968 122.368 119.800 -0.668 0.000 2.330 195 Q HA 0.760 5.100 4.340 0.000 0.000 0.269 195 Q C -1.524 174.120 176.000 -0.593 0.000 1.022 195 Q CA -0.768 54.752 55.803 -0.471 0.000 0.796 195 Q CB 1.781 30.387 28.738 -0.221 0.000 1.271 195 Q HN 0.802 nan 8.270 nan 0.000 0.450 196 A N 5.228 127.833 122.820 -0.359 0.000 2.312 196 A HA 0.598 4.918 4.320 0.000 0.000 0.326 196 A C -1.845 175.670 177.584 -0.115 0.000 1.172 196 A CA -1.454 50.465 52.037 -0.197 0.000 0.821 196 A CB 0.378 19.320 19.000 -0.097 0.000 1.166 196 A HN 0.793 nan 8.150 nan 0.000 0.493 197 P HA -0.168 nan 4.420 nan 0.000 0.214 197 P C 1.045 178.320 177.300 -0.042 0.000 1.169 197 P CA 2.287 65.357 63.100 -0.050 0.000 0.908 197 P CB 0.079 31.761 31.700 -0.030 0.000 0.791 198 G N -0.702 108.077 108.800 -0.034 0.000 3.959 198 G HA2 0.235 4.195 3.960 0.000 0.000 0.298 198 G HA3 0.235 4.195 3.960 0.000 0.000 0.298 198 G C -0.310 174.571 174.900 -0.032 0.000 1.211 198 G CA 0.031 45.114 45.100 -0.028 0.000 1.001 198 G HN 0.251 nan 8.290 nan 0.000 0.561 199 E N 0.416 120.588 120.200 -0.046 0.000 2.314 199 E HA 0.492 4.842 4.350 0.000 0.000 0.272 199 E C -0.081 176.479 176.600 -0.067 0.000 0.884 199 E CA -0.788 55.582 56.400 -0.050 0.000 0.753 199 E CB 1.627 31.296 29.700 -0.051 0.000 1.213 199 E HN 0.034 nan 8.360 nan 0.000 0.432 200 K N 1.912 122.274 120.400 -0.062 0.000 2.455 200 K HA 0.018 4.338 4.320 0.000 0.000 0.269 200 K C 0.076 176.609 176.600 -0.112 0.000 0.972 200 K CA 0.152 56.393 56.287 -0.077 0.000 0.938 200 K CB 0.375 32.831 32.500 -0.072 0.000 0.931 200 K HN 0.311 nan 8.250 nan 0.000 0.507 201 K N 2.090 122.411 120.400 -0.132 0.000 2.382 201 K HA 0.029 4.349 4.320 0.000 0.000 0.275 201 K C -0.694 175.759 176.600 -0.244 0.000 1.009 201 K CA 0.351 56.529 56.287 -0.181 0.000 0.970 201 K CB 0.513 32.913 32.500 -0.167 0.000 0.934 201 K HN 0.353 nan 8.250 nan 0.000 0.479 202 K N 4.392 124.647 120.400 -0.243 0.000 2.426 202 K HA 0.361 4.681 4.320 0.000 0.000 0.254 202 K C -0.934 175.459 176.600 -0.344 0.000 0.936 202 K CA -0.595 55.538 56.287 -0.258 0.000 0.801 202 K CB 1.462 33.899 32.500 -0.105 0.000 1.139 202 K HN 0.430 nan 8.250 nan 0.000 0.424 203 L N 3.259 124.159 121.223 -0.538 0.000 2.280 203 L HA 0.429 4.769 4.340 0.000 0.000 0.287 203 L C -0.122 176.627 176.870 -0.201 0.000 1.023 203 L CA -0.651 53.810 54.840 -0.631 0.000 0.819 203 L CB 1.113 42.375 42.059 -1.327 0.000 1.212 203 L HN 0.422 nan 8.230 nan 0.000 0.420 204 K N 2.969 123.414 120.400 0.075 0.000 2.213 204 K HA 0.397 4.717 4.320 0.000 0.000 0.270 204 K C -1.322 175.542 176.600 0.440 0.000 1.002 204 K CA -0.466 55.996 56.287 0.292 0.000 0.868 204 K CB 1.726 34.316 32.500 0.150 0.000 1.093 204 K HN 0.652 nan 8.250 nan 0.000 0.454 205 c N 7.015 125.907 118.600 0.485 0.000 2.291 205 c HA 0.473 5.043 4.570 0.000 0.000 0.322 205 c C -0.826 173.387 174.090 0.205 0.000 1.205 205 c CA -0.929 55.509 56.329 0.181 0.000 1.495 205 c CB -0.588 41.715 42.510 -0.346 0.000 2.127 205 c HN 0.819 nan 8.230 nan 0.000 0.452 206 L N 6.682 128.032 121.223 0.212 0.000 2.282 206 L HA 0.792 5.132 4.340 0.000 0.000 0.288 206 L C 0.139 177.188 176.870 0.298 0.000 1.033 206 L CA 0.197 55.219 54.840 0.303 0.000 0.807 206 L CB 1.247 43.440 42.059 0.223 0.000 1.209 206 L HN 0.780 nan 8.230 nan 0.000 0.423 207 A N 5.222 128.230 122.820 0.314 0.000 2.317 207 A HA 0.738 5.058 4.320 0.000 0.000 0.327 207 A C -1.398 176.529 177.584 0.572 0.000 1.178 207 A CA -0.337 51.840 52.037 0.235 0.000 0.817 207 A CB 0.499 19.460 19.000 -0.066 0.000 1.189 207 A HN 0.876 nan 8.150 nan 0.000 0.489 208 Y N -1.390 119.138 120.300 0.380 0.000 2.638 208 Y HA 0.604 5.154 4.550 0.000 0.000 0.335 208 Y C -0.325 175.779 175.900 0.339 0.000 1.155 208 Y CA -1.271 57.060 58.100 0.385 0.000 1.046 208 Y CB 0.983 39.573 38.460 0.217 0.000 1.303 208 Y HN 0.622 nan 8.280 nan 0.000 0.460 209 D N 0.443 121.037 120.400 0.324 0.000 2.981 209 D HA -0.215 4.425 4.640 0.000 0.000 0.223 209 D C -0.798 175.588 176.300 0.144 0.000 1.151 209 D CA 1.627 55.728 54.000 0.169 0.000 0.827 209 D CB -1.463 39.412 40.800 0.125 0.000 1.101 209 D HN 0.617 nan 8.370 nan 0.000 0.426 210 F N -1.135 118.860 119.950 0.076 0.000 2.541 210 F HA 0.767 5.294 4.527 0.000 0.000 0.331 210 F C -0.530 175.425 175.800 0.259 0.000 1.057 210 F CA -1.308 56.696 58.000 0.006 0.000 0.975 210 F CB 1.491 40.316 39.000 -0.290 0.000 1.246 210 F HN -0.107 nan 8.300 nan 0.000 0.484 211 Y N 1.495 121.948 120.300 0.255 0.000 2.474 211 Y HA 0.469 5.020 4.550 0.000 0.000 0.326 211 Y C -3.017 173.136 175.900 0.423 0.000 1.160 211 Y CA -2.203 56.096 58.100 0.332 0.000 1.056 211 Y CB 2.209 40.806 38.460 0.227 0.000 1.330 211 Y HN 0.445 nan 8.280 nan 0.000 0.447 212 P HA 0.238 nan 4.420 nan 0.000 0.282 212 P C 0.385 177.535 177.300 -0.251 0.000 1.286 212 P CA 0.617 63.288 63.100 -0.716 0.000 0.777 212 P CB 0.776 32.162 31.700 -0.523 0.000 1.184 213 G N -1.082 107.317 108.800 -0.669 0.000 2.551 213 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 213 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 213 G C 0.522 175.243 174.900 -0.298 0.000 1.137 213 G CA 0.345 44.812 45.100 -1.055 0.000 0.798 213 G HN 0.320 nan 8.290 nan 0.000 0.536 214 K N 0.817 121.097 120.400 -0.200 0.000 2.395 214 K HA 0.390 4.710 4.320 0.000 0.000 0.283 214 K C -0.894 175.683 176.600 -0.038 0.000 1.068 214 K CA 0.066 56.281 56.287 -0.120 0.000 1.039 214 K CB -0.205 32.206 32.500 -0.148 0.000 0.924 214 K HN 0.186 nan 8.250 nan 0.000 0.468 215 I N 2.823 123.380 120.570 -0.023 0.000 2.692 215 I HA 0.206 4.376 4.170 0.000 0.000 0.293 215 I C -1.660 174.424 176.117 -0.055 0.000 1.200 215 I CA -0.871 60.404 61.300 -0.041 0.000 1.036 215 I CB 1.945 39.845 38.000 -0.167 0.000 1.258 215 I HN 0.656 nan 8.210 nan 0.000 0.421 216 D N 6.453 126.825 120.400 -0.047 0.000 2.280 216 D HA 0.518 5.158 4.640 0.000 0.000 0.236 216 D C -1.511 174.784 176.300 -0.009 0.000 1.082 216 D CA -0.128 53.873 54.000 0.003 0.000 0.834 216 D CB 1.504 42.333 40.800 0.048 0.000 1.100 216 D HN 0.152 nan 8.370 nan 0.000 0.486 217 V N 6.181 126.096 119.914 0.002 0.000 2.447 217 V HA 0.411 4.531 4.120 0.000 0.000 0.292 217 V C -0.578 175.527 176.094 0.018 0.000 1.021 217 V CA -0.725 61.536 62.300 -0.065 0.000 0.850 217 V CB 1.375 33.139 31.823 -0.098 0.000 1.005 217 V HN 0.791 nan 8.190 nan 0.000 0.426 218 H N 1.671 120.697 119.070 -0.072 0.000 3.012 218 H HA 0.460 5.016 4.556 0.000 0.000 0.367 218 H C -1.873 173.459 175.328 0.007 0.000 1.211 218 H CA -1.016 55.032 56.048 -0.001 0.000 1.139 218 H CB 1.219 30.994 29.762 0.021 0.000 1.838 218 H HN 0.504 nan 8.280 nan 0.000 0.550 219 W N 1.540 122.956 121.300 0.194 0.000 2.332 219 W HA 0.447 5.107 4.660 0.000 0.000 0.351 219 W C 0.052 176.733 176.519 0.271 0.000 1.195 219 W CA -0.119 57.352 57.345 0.210 0.000 1.334 219 W CB 1.731 31.321 29.460 0.217 0.000 1.206 219 W HN 0.710 nan 8.180 nan 0.000 0.637 220 T N 0.059 114.957 114.554 0.574 0.000 2.861 220 T HA 0.492 4.842 4.350 0.000 0.000 0.287 220 T C -0.926 173.868 174.700 0.157 0.000 1.003 220 T CA -1.155 61.140 62.100 0.325 0.000 0.977 220 T CB 1.866 70.884 68.868 0.250 0.000 0.996 220 T HN 0.473 nan 8.240 nan 0.000 0.448 221 R N 2.223 122.677 120.500 -0.077 0.000 2.246 221 R HA 0.531 4.871 4.340 0.000 0.000 0.332 221 R C 0.590 176.749 176.300 -0.235 0.000 0.974 221 R CA 0.011 55.820 56.100 -0.486 0.000 0.837 221 R CB 0.301 30.248 30.300 -0.588 0.000 1.145 221 R HN 1.187 nan 8.270 nan 0.000 0.467 222 A N 3.249 125.955 122.820 -0.190 0.000 2.748 222 A HA -0.240 4.080 4.320 0.000 0.000 0.297 222 A C 1.031 178.599 177.584 -0.027 0.000 1.508 222 A CA 1.598 53.590 52.037 -0.075 0.000 0.799 222 A CB -1.905 17.048 19.000 -0.078 0.000 1.011 222 A HN 1.453 nan 8.150 nan 0.000 0.500 223 G N -2.353 106.449 108.800 0.003 0.000 2.424 223 G HA2 -0.134 3.826 3.960 0.000 0.000 0.207 223 G HA3 -0.134 3.826 3.960 0.000 0.000 0.207 223 G C -0.088 174.816 174.900 0.007 0.000 1.061 223 G CA 0.368 45.478 45.100 0.017 0.000 0.657 223 G HN 0.955 nan 8.290 nan 0.000 0.508 224 E N 0.902 121.099 120.200 -0.004 0.000 2.331 224 E HA 0.475 4.825 4.350 0.000 0.000 0.272 224 E C 0.294 176.910 176.600 0.028 0.000 1.036 224 E CA -0.370 56.028 56.400 -0.002 0.000 0.864 224 E CB 2.245 31.940 29.700 -0.008 0.000 1.035 224 E HN 0.599 nan 8.360 nan 0.000 0.408 225 V N 3.346 123.274 119.914 0.023 0.000 2.614 225 V HA 0.022 4.142 4.120 0.000 0.000 0.291 225 V C -0.357 175.794 176.094 0.094 0.000 1.049 225 V CA -0.191 62.157 62.300 0.079 0.000 1.038 225 V CB 1.001 32.797 31.823 -0.045 0.000 0.980 225 V HN 0.465 nan 8.190 nan 0.000 0.481 226 Q N 4.779 124.688 119.800 0.182 0.000 2.256 226 Q HA 0.359 4.699 4.340 0.000 0.000 0.257 226 Q C -0.314 175.779 176.000 0.155 0.000 0.936 226 Q CA -0.481 55.419 55.803 0.163 0.000 0.903 226 Q CB 1.635 30.503 28.738 0.216 0.000 1.263 226 Q HN 0.866 nan 8.270 nan 0.000 0.440 227 E N 3.273 123.530 120.200 0.096 0.000 2.376 227 E HA 0.214 4.564 4.350 0.000 0.000 0.266 227 E C -2.071 174.586 176.600 0.095 0.000 1.009 227 E CA -1.695 54.752 56.400 0.079 0.000 0.902 227 E CB -0.204 29.521 29.700 0.042 0.000 0.972 227 E HN 0.245 nan 8.360 nan 0.000 0.439 228 P HA 0.055 nan 4.420 nan 0.000 0.271 228 P C 0.296 177.632 177.300 0.059 0.000 1.218 228 P CA -0.164 63.001 63.100 0.109 0.000 0.780 228 P CB 1.241 33.004 31.700 0.104 0.000 0.901 229 E N 0.360 120.589 120.200 0.049 0.000 2.216 229 E HA -0.019 4.331 4.350 0.000 0.000 0.192 229 E C 0.066 176.686 176.600 0.033 0.000 0.988 229 E CA 0.527 56.944 56.400 0.029 0.000 0.834 229 E CB 0.184 29.891 29.700 0.012 0.000 0.772 229 E HN 0.301 nan 8.360 nan 0.000 0.479 230 L N -0.407 120.843 121.223 0.046 0.000 2.556 230 L HA 0.365 4.705 4.340 0.000 0.000 0.257 230 L C -1.550 175.311 176.870 -0.015 0.000 0.955 230 L CA -0.615 54.242 54.840 0.028 0.000 0.850 230 L CB 1.999 44.102 42.059 0.072 0.000 1.398 230 L HN -0.210 nan 8.230 nan 0.000 0.412 231 R N 2.436 122.867 120.500 -0.113 0.000 2.575 231 R HA 0.832 5.172 4.340 0.000 0.000 0.293 231 R C -1.266 174.741 176.300 -0.489 0.000 0.983 231 R CA -0.368 55.570 56.100 -0.270 0.000 0.887 231 R CB 2.068 32.272 30.300 -0.160 0.000 1.184 231 R HN 0.909 nan 8.270 nan 0.000 0.445 232 G N 2.493 110.642 108.800 -1.086 0.000 2.495 232 G HA2 0.446 4.406 3.960 0.000 0.000 0.318 232 G HA3 0.446 4.406 3.960 0.000 0.000 0.318 232 G C -1.370 172.876 174.900 -1.088 0.000 1.257 232 G CA -0.443 43.815 45.100 -1.403 0.000 0.962 232 G HN 0.627 nan 8.290 nan 0.000 0.483 233 D N 0.151 120.259 120.400 -0.487 0.000 2.738 233 D HA 0.533 5.173 4.640 0.000 0.000 0.237 233 D C -0.743 175.562 176.300 0.009 0.000 1.123 233 D CA -0.220 53.701 54.000 -0.133 0.000 0.856 233 D CB 2.872 43.649 40.800 -0.038 0.000 1.552 233 D HN 0.318 nan 8.370 nan 0.000 0.480 234 V N 0.242 120.213 119.914 0.095 0.000 2.888 234 V HA 0.430 4.550 4.120 0.000 0.000 0.309 234 V C -0.901 175.100 176.094 -0.155 0.000 1.114 234 V CA -1.029 61.249 62.300 -0.037 0.000 0.940 234 V CB 2.244 33.974 31.823 -0.156 0.000 1.021 234 V HN 0.374 nan 8.190 nan 0.000 0.426 235 L N 3.541 124.594 121.223 -0.283 0.000 2.276 235 L HA 0.599 4.939 4.340 0.000 0.000 0.286 235 L C -0.340 176.289 176.870 -0.402 0.000 1.024 235 L CA -0.031 54.486 54.840 -0.538 0.000 0.826 235 L CB 0.632 42.409 42.059 -0.470 0.000 1.211 235 L HN 0.692 nan 8.230 nan 0.000 0.422 236 H N 4.144 123.077 119.070 -0.229 0.000 2.911 236 H HA 0.131 4.687 4.556 0.000 0.000 0.273 236 H C 0.609 175.854 175.328 -0.139 0.000 1.157 236 H CA 0.127 56.094 56.048 -0.135 0.000 1.402 236 H CB 0.655 30.359 29.762 -0.096 0.000 1.463 236 H HN 0.714 nan 8.280 nan 0.000 0.475 237 N N 2.868 121.573 118.700 0.008 0.000 2.171 237 N HA -0.101 4.639 4.740 0.000 0.000 0.184 237 N C 2.200 177.724 175.510 0.022 0.000 1.021 237 N CA 1.217 54.268 53.050 0.003 0.000 0.854 237 N CB 0.019 38.511 38.487 0.008 0.000 0.994 237 N HN 0.650 nan 8.380 nan 0.000 0.426 238 G N 0.184 108.994 108.800 0.016 0.000 2.418 238 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 238 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 238 G C 1.576 176.458 174.900 -0.030 0.000 1.158 238 G CA 0.533 45.632 45.100 -0.002 0.000 0.771 238 G HN 0.336 nan 8.290 nan 0.000 0.545 239 N N 1.027 119.708 118.700 -0.031 0.000 2.270 239 N HA -0.042 4.698 4.740 0.000 0.000 0.181 239 N C 1.774 177.236 175.510 -0.080 0.000 1.016 239 N CA 1.358 54.377 53.050 -0.051 0.000 0.870 239 N CB -0.197 38.268 38.487 -0.036 0.000 0.979 239 N HN 0.381 nan 8.380 nan 0.000 0.431 240 G N 0.680 109.429 108.800 -0.085 0.000 2.198 240 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 240 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 240 G C 0.073 174.870 174.900 -0.172 0.000 1.042 240 G CA 0.988 45.990 45.100 -0.163 0.000 0.791 240 G HN 0.638 nan 8.290 nan 0.000 0.502 241 T N -3.082 111.410 114.554 -0.104 0.000 2.887 241 T HA 0.747 5.097 4.350 0.000 0.000 0.292 241 T C -0.611 173.955 174.700 -0.224 0.000 1.087 241 T CA -1.064 61.006 62.100 -0.051 0.000 1.009 241 T CB 2.373 71.249 68.868 0.012 0.000 1.203 241 T HN 0.334 nan 8.240 nan 0.000 0.518 242 Y N -0.258 119.840 120.300 -0.337 0.000 2.549 242 Y HA 0.684 5.234 4.550 0.000 0.000 0.339 242 Y C 0.328 175.823 175.900 -0.674 0.000 1.053 242 Y CA -0.758 56.971 58.100 -0.618 0.000 1.105 242 Y CB 2.520 40.389 38.460 -0.985 0.000 1.258 242 Y HN 0.705 nan 8.280 nan 0.000 0.478 243 Q N 1.111 120.884 119.800 -0.045 0.000 2.331 243 Q HA 0.618 4.958 4.340 0.000 0.000 0.272 243 Q C -1.655 174.646 176.000 0.502 0.000 1.062 243 Q CA -0.643 55.360 55.803 0.333 0.000 0.806 243 Q CB 2.272 31.216 28.738 0.342 0.000 1.312 243 Q HN 0.581 nan 8.270 nan 0.000 0.431 244 S N 2.945 119.041 115.700 0.660 0.000 2.566 244 S HA 0.776 5.246 4.470 0.000 0.000 0.273 244 S C -2.215 172.642 174.600 0.428 0.000 1.157 244 S CA -0.537 57.912 58.200 0.416 0.000 0.938 244 S CB 0.527 63.933 63.200 0.343 0.000 1.087 244 S HN 0.575 nan 8.310 nan 0.000 0.474 245 W N 3.076 124.458 121.300 0.137 0.000 3.033 245 W HA 0.852 5.512 4.660 0.000 0.000 0.336 245 W C -2.177 174.408 176.519 0.110 0.000 1.173 245 W CA -1.023 56.388 57.345 0.110 0.000 1.185 245 W CB 0.792 30.319 29.460 0.111 0.000 1.425 245 W HN 0.436 nan 8.180 nan 0.000 0.536 246 V N 3.175 123.256 119.914 0.277 0.000 2.638 246 V HA 0.565 4.685 4.120 0.000 0.000 0.306 246 V C -0.814 175.555 176.094 0.458 0.000 1.052 246 V CA -1.022 61.424 62.300 0.244 0.000 0.885 246 V CB 1.744 33.683 31.823 0.194 0.000 0.999 246 V HN 0.549 nan 8.190 nan 0.000 0.424 247 V N 5.576 125.683 119.914 0.323 0.000 2.417 247 V HA 0.654 4.774 4.120 0.000 0.000 0.291 247 V C -0.163 175.971 176.094 0.065 0.000 1.024 247 V CA -0.677 61.754 62.300 0.218 0.000 0.861 247 V CB 1.745 33.673 31.823 0.175 0.000 0.985 247 V HN 0.727 nan 8.190 nan 0.000 0.436 248 V N 1.713 121.523 119.914 -0.173 0.000 2.815 248 V HA 1.004 5.124 4.120 0.000 0.000 0.314 248 V C 0.153 176.053 176.094 -0.323 0.000 1.064 248 V CA -0.936 61.214 62.300 -0.250 0.000 0.952 248 V CB 1.793 33.406 31.823 -0.350 0.000 1.020 248 V HN 1.042 nan 8.190 nan 0.000 0.439 249 A N 3.122 125.815 122.820 -0.212 0.000 2.249 249 A HA 0.718 5.038 4.320 0.000 0.000 0.314 249 A C -0.323 177.123 177.584 -0.231 0.000 1.290 249 A CA -0.515 51.398 52.037 -0.207 0.000 0.893 249 A CB 1.077 20.012 19.000 -0.108 0.000 1.165 249 A HN 1.746 nan 8.150 nan 0.000 0.530 250 V N 5.964 125.680 119.914 -0.330 0.000 2.383 250 V HA 0.486 4.606 4.120 0.000 0.000 0.275 250 V C -2.137 173.878 176.094 -0.131 0.000 1.036 250 V CA -2.143 59.976 62.300 -0.302 0.000 0.889 250 V CB 1.376 32.830 31.823 -0.615 0.000 0.985 250 V HN 0.838 nan 8.190 nan 0.000 0.459 251 P HA 0.221 nan 4.420 nan 0.000 0.269 251 P C -2.361 174.940 177.300 0.001 0.000 1.217 251 P CA -1.184 61.911 63.100 -0.008 0.000 0.783 251 P CB 0.044 31.760 31.700 0.025 0.000 0.898 252 P HA -0.178 nan 4.420 nan 0.000 0.216 252 P C 1.611 178.927 177.300 0.026 0.000 1.153 252 P CA 1.660 64.763 63.100 0.006 0.000 0.848 252 P CB -0.148 31.552 31.700 0.000 0.000 0.787 253 Q N -0.491 119.327 119.800 0.030 0.000 2.172 253 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 253 Q C 0.840 176.877 176.000 0.061 0.000 0.964 253 Q CA 0.981 56.807 55.803 0.039 0.000 0.855 253 Q CB -1.511 27.246 28.738 0.032 0.000 0.918 253 Q HN 0.113 nan 8.270 nan 0.000 0.444 254 D N 0.235 120.685 120.400 0.083 0.000 2.520 254 D HA -0.042 4.599 4.640 0.000 0.000 0.243 254 D C -0.124 176.271 176.300 0.159 0.000 1.160 254 D CA 0.710 54.789 54.000 0.132 0.000 0.877 254 D CB 1.092 42.011 40.800 0.198 0.000 1.150 254 D HN 0.286 nan 8.370 nan 0.000 0.494 255 T N 1.769 116.401 114.554 0.130 0.000 3.010 255 T HA 0.285 4.635 4.350 0.000 0.000 0.257 255 T C 0.466 175.239 174.700 0.122 0.000 1.020 255 T CA 0.111 62.278 62.100 0.112 0.000 0.938 255 T CB 0.149 69.053 68.868 0.061 0.000 1.049 255 T HN 0.481 nan 8.240 nan 0.000 0.522 256 A N 3.402 126.298 122.820 0.126 0.000 2.445 256 A HA 0.518 4.838 4.320 0.000 0.000 0.242 256 A C -2.219 175.438 177.584 0.122 0.000 1.075 256 A CA -1.006 51.072 52.037 0.069 0.000 0.777 256 A CB -0.046 18.944 19.000 -0.016 0.000 1.013 256 A HN 0.319 nan 8.150 nan 0.000 0.493 257 P HA 0.270 nan 4.420 nan 0.000 0.275 257 P C -1.427 175.952 177.300 0.131 0.000 1.227 257 P CA 0.365 63.563 63.100 0.164 0.000 0.781 257 P CB 0.332 32.094 31.700 0.104 0.000 0.906 258 Y N 0.539 121.029 120.300 0.316 0.000 2.350 258 Y HA 0.394 4.944 4.550 0.000 0.000 0.338 258 Y C 0.630 176.855 175.900 0.541 0.000 0.961 258 Y CA -0.104 58.231 58.100 0.391 0.000 1.100 258 Y CB 2.002 40.609 38.460 0.244 0.000 1.179 258 Y HN 0.342 nan 8.280 nan 0.000 0.454 259 S N 1.096 117.175 115.700 0.631 0.000 2.536 259 S HA 0.548 5.018 4.470 0.000 0.000 0.287 259 S C -1.105 173.579 174.600 0.140 0.000 1.101 259 S CA -0.895 57.518 58.200 0.355 0.000 0.950 259 S CB 1.376 64.637 63.200 0.101 0.000 1.056 259 S HN 0.770 nan 8.310 nan 0.000 0.481 260 c N 4.130 122.501 118.600 -0.381 0.000 2.330 260 c HA 0.547 5.117 4.570 0.000 0.000 0.344 260 c C -0.307 173.422 174.090 -0.603 0.000 1.273 260 c CA -0.267 55.599 56.329 -0.771 0.000 1.879 260 c CB -0.946 40.846 42.510 -1.196 0.000 2.376 260 c HN 0.959 nan 8.230 nan 0.000 0.534 261 H N 4.615 123.343 119.070 -0.571 0.000 2.511 261 H HA 0.480 5.036 4.556 0.000 0.000 0.328 261 H C -0.694 174.370 175.328 -0.440 0.000 1.044 261 H CA -0.410 55.345 56.048 -0.489 0.000 1.212 261 H CB 1.647 31.045 29.762 -0.607 0.000 1.428 261 H HN 0.484 nan 8.280 nan 0.000 0.483 262 V N 3.675 123.473 119.914 -0.193 0.000 2.417 262 V HA 0.209 4.329 4.120 0.000 0.000 0.291 262 V C -0.044 175.997 176.094 -0.089 0.000 1.024 262 V CA -0.698 61.502 62.300 -0.166 0.000 0.861 262 V CB 1.990 33.690 31.823 -0.205 0.000 0.985 262 V HN 0.725 nan 8.190 nan 0.000 0.436 263 Q N 3.676 123.442 119.800 -0.057 0.000 2.309 263 Q HA 0.461 4.802 4.340 0.000 0.000 0.270 263 Q C -1.357 174.637 176.000 -0.010 0.000 1.023 263 Q CA -0.460 55.332 55.803 -0.018 0.000 0.758 263 Q CB 1.359 30.104 28.738 0.011 0.000 1.247 263 Q HN 0.935 nan 8.270 nan 0.000 0.455 264 H N 1.170 120.169 119.070 -0.119 0.000 2.961 264 H HA 0.181 4.737 4.556 0.000 0.000 0.371 264 H C 0.332 175.617 175.328 -0.071 0.000 1.190 264 H CA 0.238 56.211 56.048 -0.125 0.000 1.138 264 H CB 2.227 31.878 29.762 -0.185 0.000 1.816 264 H HN 0.777 nan 8.280 nan 0.000 0.551 265 S N 1.497 116.787 115.700 -0.683 0.000 2.399 265 S HA -0.187 4.283 4.470 0.000 0.000 0.231 265 S C 1.641 176.165 174.600 -0.128 0.000 1.022 265 S CA 1.383 59.364 58.200 -0.366 0.000 0.983 265 S CB -0.473 62.486 63.200 -0.401 0.000 0.803 265 S HN 0.552 nan 8.310 nan 0.000 0.480 266 S N 0.889 116.626 115.700 0.061 0.000 2.660 266 S HA 0.340 4.810 4.470 0.000 0.000 0.223 266 S C 0.256 174.926 174.600 0.116 0.000 0.963 266 S CA -0.462 57.841 58.200 0.172 0.000 0.932 266 S CB -0.740 62.644 63.200 0.306 0.000 0.775 266 S HN 0.509 nan 8.310 nan 0.000 0.531 267 L N 0.539 121.809 121.223 0.079 0.000 2.365 267 L HA 0.668 5.008 4.340 0.000 0.000 0.273 267 L C 1.155 178.033 176.870 0.012 0.000 1.000 267 L CA -0.624 54.239 54.840 0.039 0.000 0.819 267 L CB 1.570 43.648 42.059 0.032 0.000 1.284 267 L HN 0.113 nan 8.230 nan 0.000 0.418 268 A N 2.758 125.583 122.820 0.008 0.000 1.825 268 A HA -0.022 4.298 4.320 0.000 0.000 0.214 268 A C 0.705 178.288 177.584 -0.001 0.000 1.206 268 A CA 1.115 53.153 52.037 0.002 0.000 0.609 268 A CB -0.201 18.801 19.000 0.003 0.000 0.851 268 A HN 0.735 nan 8.150 nan 0.000 0.445 269 Q N 0.196 119.996 119.800 -0.000 0.000 2.235 269 Q HA 0.478 4.818 4.340 0.000 0.000 0.256 269 Q C -2.495 173.504 176.000 -0.002 0.000 0.951 269 Q CA -2.185 53.619 55.803 0.001 0.000 0.890 269 Q CB 0.686 29.425 28.738 0.001 0.000 1.279 269 Q HN 0.353 nan 8.270 nan 0.000 0.444 270 P HA -0.052 nan 4.420 nan 0.000 0.267 270 P C -1.116 176.171 177.300 -0.021 0.000 1.200 270 P CA -0.293 62.809 63.100 0.003 0.000 0.772 270 P CB 0.554 32.278 31.700 0.040 0.000 0.855 271 L N 3.488 124.680 121.223 -0.053 0.000 2.275 271 L HA 0.305 4.645 4.340 0.000 0.000 0.288 271 L C -0.596 176.183 176.870 -0.153 0.000 1.046 271 L CA -0.357 54.428 54.840 -0.091 0.000 0.805 271 L CB 1.282 43.279 42.059 -0.103 0.000 1.193 271 L HN 0.088 nan 8.230 nan 0.000 0.426 272 V N 5.854 125.664 119.914 -0.174 0.000 2.444 272 V HA 0.471 4.591 4.120 0.000 0.000 0.294 272 V C -0.581 175.381 176.094 -0.219 0.000 1.022 272 V CA -0.702 61.416 62.300 -0.304 0.000 0.850 272 V CB 1.869 33.498 31.823 -0.324 0.000 0.992 272 V HN 0.430 nan 8.190 nan 0.000 0.426 273 V N 7.847 127.615 119.914 -0.243 0.000 2.350 273 V HA 0.435 4.555 4.120 0.000 0.000 0.285 273 V C -2.175 173.885 176.094 -0.058 0.000 1.014 273 V CA -1.679 60.548 62.300 -0.122 0.000 0.831 273 V CB 2.123 33.889 31.823 -0.095 0.000 1.000 273 V HN 0.721 nan 8.190 nan 0.000 0.433 274 P HA 0.100 nan 4.420 nan 0.000 0.278 274 P C -0.913 176.562 177.300 0.291 0.000 1.238 274 P CA -0.559 62.633 63.100 0.152 0.000 0.794 274 P CB 0.937 32.692 31.700 0.091 0.000 0.955 275 W N 3.676 125.116 121.300 0.234 0.000 2.507 275 W HA 0.206 4.866 4.660 0.000 0.000 0.334 275 W C -0.292 176.309 176.519 0.136 0.000 1.165 275 W CA -0.440 57.039 57.345 0.223 0.000 1.460 275 W CB -0.325 29.304 29.460 0.282 0.000 1.404 275 W HN 0.316 nan 8.180 nan 0.000 0.435 276 E N 4.830 124.975 120.200 -0.091 0.000 1.791 276 E HA 0.327 4.677 4.350 0.000 0.000 0.263 276 E C 0.801 177.070 176.600 -0.551 0.000 1.213 276 E CA 0.054 56.306 56.400 -0.247 0.000 0.991 276 E CB -0.031 29.620 29.700 -0.080 0.000 1.068 276 E HN 0.465 nan 8.360 nan 0.000 0.417 277 A N 0.000 122.261 122.820 -0.932 0.000 2.254 277 A HA 0.000 4.320 4.320 0.000 0.000 0.244 277 A CA 0.000 51.317 52.037 -1.200 0.000 0.836 277 A CB 0.000 18.307 19.000 -1.155 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486