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 3bx5_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARH XXXXXXXXXX TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.349 176.300 0.082 0.000 0.893 5 R CA 0.000 56.157 56.100 0.096 0.000 0.921 5 R CB 0.000 30.368 30.300 0.113 0.000 0.687 6 P HA 0.401 nan 4.420 nan 0.000 0.295 6 P C -1.435 175.936 177.300 0.118 0.000 1.311 6 P CA -0.501 62.625 63.100 0.043 0.000 1.050 6 P CB 1.744 33.396 31.700 -0.080 0.000 1.488 7 T N 0.226 114.806 114.554 0.044 0.000 2.738 7 T HA 0.463 4.813 4.350 0.000 0.000 0.298 7 T C -0.362 174.404 174.700 0.109 0.000 0.962 7 T CA -0.384 61.786 62.100 0.117 0.000 0.972 7 T CB -0.733 68.177 68.868 0.070 0.000 0.928 7 T HN 0.130 nan 8.240 nan 0.000 0.474 8 F N 4.120 124.100 119.950 0.049 0.000 2.352 8 F HA 0.544 5.071 4.527 -0.000 0.000 0.304 8 F C 0.087 175.987 175.800 0.167 0.000 1.215 8 F CA -0.358 57.672 58.000 0.050 0.000 1.121 8 F CB 0.722 39.729 39.000 0.012 0.000 1.329 8 F HN 0.675 nan 8.300 nan 0.000 0.528 9 Y N -0.655 119.769 120.300 0.208 0.000 2.348 9 Y HA 0.504 5.055 4.550 0.000 0.000 0.321 9 Y C -0.666 175.333 175.900 0.165 0.000 1.163 9 Y CA -1.522 56.661 58.100 0.138 0.000 1.070 9 Y CB 0.591 39.090 38.460 0.064 0.000 1.250 9 Y HN 0.592 nan 8.280 nan 0.000 0.425 10 R N 2.964 123.601 120.500 0.229 0.000 2.652 10 R HA 0.601 4.941 4.340 0.000 0.000 0.271 10 R C -0.949 175.477 176.300 0.210 0.000 1.129 10 R CA 0.108 56.311 56.100 0.171 0.000 1.200 10 R CB 0.985 31.381 30.300 0.159 0.000 1.146 10 R HN 1.031 nan 8.270 nan 0.000 0.581 11 Q N -0.051 119.867 119.800 0.196 0.000 2.962 11 Q HA 0.043 4.384 4.340 0.000 0.000 0.270 11 Q C -2.147 173.987 176.000 0.223 0.000 0.949 11 Q CA -0.759 55.166 55.803 0.202 0.000 0.829 11 Q CB 0.612 29.480 28.738 0.217 0.000 1.869 11 Q HN 0.615 nan 8.270 nan 0.000 0.494 12 E N 2.570 122.883 120.200 0.187 0.000 2.279 12 E HA 0.497 4.847 4.350 0.000 0.000 0.252 12 E C -1.447 175.255 176.600 0.170 0.000 0.894 12 E CA -0.518 56.005 56.400 0.205 0.000 0.785 12 E CB 1.076 30.865 29.700 0.149 0.000 1.237 12 E HN 0.568 nan 8.360 nan 0.000 0.418 13 L N 4.195 125.547 121.223 0.216 0.000 2.387 13 L HA 0.445 4.785 4.340 0.000 0.000 0.266 13 L C 1.389 178.355 176.870 0.161 0.000 1.059 13 L CA -0.677 54.233 54.840 0.117 0.000 0.801 13 L CB 0.957 43.001 42.059 -0.024 0.000 1.223 13 L HN 0.797 nan 8.230 nan 0.000 0.456 14 N N 0.421 119.183 118.700 0.105 0.000 1.691 14 N HA -0.361 4.379 4.740 0.000 0.000 0.146 14 N C 0.530 176.099 175.510 0.098 0.000 0.436 14 N CA 1.704 54.813 53.050 0.099 0.000 1.237 14 N CB -0.773 37.785 38.487 0.119 0.000 1.356 14 N HN 0.508 nan 8.380 nan 0.000 0.422 15 K N 0.960 121.426 120.400 0.110 0.000 2.462 15 K HA 0.245 4.565 4.320 0.000 0.000 0.201 15 K C -0.016 176.646 176.600 0.105 0.000 1.268 15 K CA 0.859 57.199 56.287 0.088 0.000 0.933 15 K CB 0.035 32.571 32.500 0.060 0.000 1.162 15 K HN 0.692 nan 8.250 nan 0.000 0.527 16 T N 2.284 116.920 114.554 0.137 0.000 2.918 16 T HA 0.320 4.670 4.350 0.000 0.000 0.302 16 T C 0.786 175.617 174.700 0.219 0.000 1.045 16 T CA -0.505 61.667 62.100 0.120 0.000 1.114 16 T CB 0.649 69.563 68.868 0.077 0.000 0.965 16 T HN 0.179 nan 8.240 nan 0.000 0.540 17 I N -1.189 119.461 120.570 0.133 0.000 2.498 17 I HA 0.755 4.925 4.170 0.000 0.000 0.301 17 I C -1.486 174.756 176.117 0.207 0.000 0.984 17 I CA -0.989 60.441 61.300 0.216 0.000 1.204 17 I CB 1.058 39.141 38.000 0.139 0.000 1.362 17 I HN 0.569 nan 8.210 nan 0.000 0.471 18 W N 4.003 125.384 121.300 0.135 0.000 2.656 18 W HA 0.579 5.238 4.660 -0.000 0.000 0.327 18 W C -0.599 175.963 176.519 0.071 0.000 1.041 18 W CA -0.399 57.061 57.345 0.191 0.000 1.229 18 W CB 1.634 31.179 29.460 0.141 0.000 1.397 18 W HN 0.519 nan 8.180 nan 0.000 0.479 19 E N 2.862 123.214 120.200 0.254 0.000 2.593 19 E HA 0.385 4.735 4.350 0.000 0.000 0.232 19 E C -0.883 175.768 176.600 0.085 0.000 1.026 19 E CA -0.397 56.088 56.400 0.142 0.000 0.772 19 E CB 0.854 30.678 29.700 0.206 0.000 1.310 19 E HN 0.359 nan 8.360 nan 0.000 0.413 20 V N 1.060 120.849 119.914 -0.207 0.000 2.994 20 V HA 0.755 4.875 4.120 0.000 0.000 0.318 20 V C -2.669 172.923 176.094 -0.838 0.000 1.085 20 V CA -2.746 59.251 62.300 -0.506 0.000 0.998 20 V CB 1.640 33.244 31.823 -0.366 0.000 1.063 20 V HN 0.344 nan 8.190 nan 0.000 0.447 21 P HA 0.200 nan 4.420 nan 0.000 0.269 21 P C 0.452 177.586 177.300 -0.276 0.000 1.215 21 P CA 0.170 62.678 63.100 -0.986 0.000 0.780 21 P CB 0.448 31.599 31.700 -0.916 0.000 0.898 22 E N 1.368 121.523 120.200 -0.074 0.000 2.338 22 E HA -0.204 4.146 4.350 0.000 0.000 0.197 22 E C 1.709 178.287 176.600 -0.037 0.000 1.007 22 E CA 0.442 56.915 56.400 0.122 0.000 0.849 22 E CB -0.053 29.646 29.700 -0.003 0.000 0.774 22 E HN 0.376 nan 8.360 nan 0.000 0.506 23 R N 0.069 120.421 120.500 -0.247 0.000 2.328 23 R HA -0.102 4.238 4.340 0.000 0.000 0.207 23 R C -0.331 175.725 176.300 -0.407 0.000 1.056 23 R CA 0.662 56.540 56.100 -0.369 0.000 1.016 23 R CB -0.062 29.898 30.300 -0.566 0.000 0.872 23 R HN 0.028 nan 8.270 nan 0.000 0.471 24 Y N 1.723 122.035 120.300 0.020 0.000 2.478 24 Y HA 0.377 4.927 4.550 0.001 0.000 0.329 24 Y C -0.179 175.830 175.900 0.182 0.000 0.967 24 Y CA -1.019 57.119 58.100 0.063 0.000 1.255 24 Y CB 1.168 39.614 38.460 -0.024 0.000 1.103 24 Y HN -0.029 nan 8.280 nan 0.000 0.497 25 Q N 1.794 121.766 119.800 0.286 0.000 2.241 25 Q HA 0.379 4.719 4.340 0.000 0.000 0.262 25 Q C -0.012 176.098 176.000 0.182 0.000 1.014 25 Q CA -0.651 55.276 55.803 0.206 0.000 0.885 25 Q CB 1.450 30.234 28.738 0.075 0.000 1.311 25 Q HN 0.702 nan 8.270 nan 0.000 0.461 26 N N -0.052 118.717 118.700 0.114 0.000 2.783 26 N HA -0.181 4.559 4.740 0.000 0.000 0.247 26 N C -0.957 174.581 175.510 0.046 0.000 1.089 26 N CA 0.282 53.371 53.050 0.066 0.000 0.690 26 N CB -1.692 36.826 38.487 0.052 0.000 0.991 26 N HN 0.390 nan 8.380 nan 0.000 0.552 27 L N 0.829 122.069 121.223 0.027 0.000 2.534 27 L HA 0.126 4.466 4.340 0.000 0.000 0.271 27 L C 0.915 177.708 176.870 -0.129 0.000 1.178 27 L CA 0.808 55.591 54.840 -0.095 0.000 0.907 27 L CB 0.693 42.631 42.059 -0.201 0.000 1.164 27 L HN 0.332 nan 8.230 nan 0.000 0.482 28 S N 5.318 120.939 115.700 -0.132 0.000 2.779 28 S HA 0.574 5.044 4.470 0.000 0.000 0.293 28 S C -2.658 171.878 174.600 -0.107 0.000 1.150 28 S CA -1.555 56.586 58.200 -0.099 0.000 1.057 28 S CB 1.356 64.533 63.200 -0.039 0.000 1.021 28 S HN 0.278 nan 8.310 nan 0.000 0.485 29 P HA -0.014 nan 4.420 nan 0.000 0.249 29 P C -0.352 176.948 177.300 0.001 0.000 1.140 29 P CA 0.292 63.357 63.100 -0.057 0.000 0.803 29 P CB -0.006 31.685 31.700 -0.015 0.000 0.745 30 V N 2.231 122.161 119.914 0.027 0.000 2.837 30 V HA 0.590 4.710 4.120 0.000 0.000 0.310 30 V C 1.394 177.587 176.094 0.165 0.000 1.059 30 V CA -0.422 61.923 62.300 0.075 0.000 1.004 30 V CB 0.633 32.481 31.823 0.041 0.000 1.045 30 V HN 0.757 nan 8.190 nan 0.000 0.465 31 G N 2.941 111.866 108.800 0.209 0.000 2.293 31 G HA2 -0.194 3.766 3.960 0.000 0.000 0.271 31 G HA3 -0.194 3.766 3.960 0.000 0.000 0.271 31 G C 0.631 175.584 174.900 0.089 0.000 0.857 31 G CA 1.152 46.403 45.100 0.252 0.000 1.221 31 G HN 2.481 nan 8.290 nan 0.000 0.445 32 S N -0.978 114.753 115.700 0.053 0.000 3.294 32 S HA -0.007 4.463 4.470 0.000 0.000 0.361 32 S C 2.338 176.933 174.600 -0.008 0.000 0.935 32 S CA 1.145 59.353 58.200 0.014 0.000 1.263 32 S CB -1.444 61.749 63.200 -0.012 0.000 0.891 32 S HN 2.678 nan 8.310 nan 0.000 0.487 33 G N 0.389 109.212 108.800 0.038 0.000 2.352 33 G HA2 -0.152 3.808 3.960 0.000 0.000 0.295 33 G HA3 -0.152 3.808 3.960 0.000 0.000 0.295 33 G C 1.158 176.028 174.900 -0.051 0.000 0.991 33 G CA 1.208 46.329 45.100 0.034 0.000 0.796 33 G HN 2.075 nan 8.290 nan 0.000 0.511 34 A N -0.631 122.082 122.820 -0.178 0.000 1.902 34 A HA 0.129 4.449 4.320 0.000 0.000 0.217 34 A C 1.757 179.110 177.584 -0.384 0.000 1.181 34 A CA 1.831 53.648 52.037 -0.367 0.000 0.623 34 A CB -0.320 18.314 19.000 -0.610 0.000 0.818 34 A HN 0.809 nan 8.150 nan 0.000 0.443 35 Y N -0.177 120.113 120.300 -0.017 0.000 2.495 35 Y HA 0.439 4.990 4.550 0.001 0.000 0.293 35 Y C 1.491 177.369 175.900 -0.037 0.000 1.186 35 Y CA -0.211 57.871 58.100 -0.029 0.000 1.266 35 Y CB -0.792 37.655 38.460 -0.022 0.000 1.101 35 Y HN 0.538 nan 8.280 nan 0.000 0.517 36 G N -0.349 108.488 108.800 0.063 0.000 2.587 36 G HA2 -0.228 3.732 3.960 0.000 0.000 0.212 36 G HA3 -0.228 3.732 3.960 0.000 0.000 0.212 36 G C -0.307 174.641 174.900 0.081 0.000 1.327 36 G CA -0.572 44.544 45.100 0.026 0.000 0.898 36 G HN 0.065 nan 8.290 nan 0.000 0.551 37 S N 0.353 116.088 115.700 0.058 0.000 3.455 37 S HA 0.420 4.890 4.470 0.000 0.000 0.288 37 S C 0.363 175.157 174.600 0.322 0.000 1.231 37 S CA 0.104 58.406 58.200 0.170 0.000 1.031 37 S CB -0.157 63.069 63.200 0.044 0.000 1.570 37 S HN 0.912 nan 8.310 nan 0.000 0.519 38 V N 2.503 122.587 119.914 0.284 0.000 2.513 38 V HA 0.441 4.561 4.120 0.000 0.000 0.299 38 V C 0.162 176.322 176.094 0.110 0.000 1.035 38 V CA -0.756 61.685 62.300 0.236 0.000 0.889 38 V CB 1.718 33.621 31.823 0.134 0.000 0.988 38 V HN 0.657 nan 8.190 nan 0.000 0.440 39 C N 3.390 122.673 119.300 -0.028 0.000 2.507 39 C HA 0.847 5.307 4.460 0.000 0.000 0.319 39 C C 0.625 175.541 174.990 -0.123 0.000 1.208 39 C CA -0.743 58.141 59.018 -0.223 0.000 1.619 39 C CB 1.344 28.690 27.740 -0.657 0.000 2.230 39 C HN 1.014 nan 8.230 nan 0.000 0.492 40 A N 2.237 125.002 122.820 -0.092 0.000 2.327 40 A HA 0.854 5.174 4.320 0.000 0.000 0.283 40 A C -0.060 177.510 177.584 -0.024 0.000 1.127 40 A CA 0.121 52.133 52.037 -0.042 0.000 0.810 40 A CB 0.466 19.456 19.000 -0.015 0.000 1.066 40 A HN 1.502 nan 8.150 nan 0.000 0.492 41 A N 0.999 123.835 122.820 0.026 0.000 2.593 41 A HA 0.734 5.054 4.320 0.000 0.000 0.290 41 A C -1.356 176.336 177.584 0.181 0.000 1.126 41 A CA -0.466 51.631 52.037 0.101 0.000 0.695 41 A CB 0.838 19.894 19.000 0.094 0.000 1.290 41 A HN 1.228 nan 8.150 nan 0.000 0.414 42 F N 1.021 121.029 119.950 0.098 0.000 2.427 42 F HA 0.461 4.988 4.527 -0.000 0.000 0.346 42 F C -0.074 175.802 175.800 0.127 0.000 1.120 42 F CA -0.357 57.697 58.000 0.089 0.000 1.033 42 F CB 1.404 40.432 39.000 0.046 0.000 1.126 42 F HN 0.527 nan 8.300 nan 0.000 0.462 43 D N 4.471 124.673 120.400 -0.330 0.000 2.517 43 D HA 0.059 4.699 4.640 0.000 0.000 0.220 43 D C 1.249 177.445 176.300 -0.173 0.000 1.158 43 D CA 0.300 54.205 54.000 -0.158 0.000 0.992 43 D CB 0.738 41.469 40.800 -0.116 0.000 1.058 43 D HN 0.664 nan 8.370 nan 0.000 0.516 44 T N 1.847 116.426 114.554 0.043 0.000 2.882 44 T HA -0.245 4.105 4.350 0.000 0.000 0.268 44 T C 1.564 176.267 174.700 0.006 0.000 1.104 44 T CA 1.497 63.669 62.100 0.120 0.000 1.118 44 T CB 0.103 68.996 68.868 0.042 0.000 0.831 44 T HN 0.450 nan 8.240 nan 0.000 0.529 45 K N 0.043 120.389 120.400 -0.090 0.000 2.348 45 K HA 0.047 4.367 4.320 0.000 0.000 0.194 45 K C 2.053 178.619 176.600 -0.058 0.000 1.052 45 K CA 1.101 57.339 56.287 -0.081 0.000 1.004 45 K CB 0.344 32.769 32.500 -0.125 0.000 0.873 45 K HN 0.367 nan 8.250 nan 0.000 0.523 46 T N -4.070 110.434 114.554 -0.083 0.000 2.985 46 T HA 0.232 4.582 4.350 0.000 0.000 0.254 46 T C 1.286 175.930 174.700 -0.093 0.000 1.021 46 T CA 0.488 62.547 62.100 -0.068 0.000 0.957 46 T CB 0.542 69.375 68.868 -0.058 0.000 1.047 46 T HN 0.293 nan 8.240 nan 0.000 0.511 47 G N 1.559 110.265 108.800 -0.157 0.000 2.166 47 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 47 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 47 G C -0.114 174.525 174.900 -0.434 0.000 0.986 47 G CA 0.624 45.628 45.100 -0.160 0.000 0.683 47 G HN 1.021 nan 8.290 nan 0.000 0.527 48 L N -0.908 120.028 121.223 -0.479 0.000 2.334 48 L HA 0.931 5.271 4.340 0.000 0.000 0.270 48 L C 0.290 176.875 176.870 -0.475 0.000 1.018 48 L CA -1.423 53.216 54.840 -0.335 0.000 0.811 48 L CB 0.974 42.978 42.059 -0.092 0.000 1.271 48 L HN 0.104 nan 8.230 nan 0.000 0.443 49 R N 2.333 122.701 120.500 -0.220 0.000 2.312 49 R HA 0.647 4.987 4.340 0.000 0.000 0.311 49 R C -0.749 175.540 176.300 -0.019 0.000 1.004 49 R CA -0.640 55.393 56.100 -0.112 0.000 0.902 49 R CB 1.581 31.888 30.300 0.012 0.000 1.073 49 R HN 0.715 nan 8.270 nan 0.000 0.457 50 V N -1.006 118.905 119.914 -0.005 0.000 3.158 50 V HA 0.938 5.058 4.120 0.000 0.000 0.315 50 V C -0.535 175.550 176.094 -0.015 0.000 1.148 50 V CA -1.129 61.173 62.300 0.003 0.000 1.042 50 V CB 1.949 33.774 31.823 0.004 0.000 1.101 50 V HN 0.791 nan 8.190 nan 0.000 0.448 51 A N 1.059 123.857 122.820 -0.036 0.000 2.318 51 A HA 0.850 5.170 4.320 0.000 0.000 0.324 51 A C -0.746 176.811 177.584 -0.044 0.000 1.170 51 A CA -0.641 51.367 52.037 -0.049 0.000 0.810 51 A CB 1.466 20.422 19.000 -0.075 0.000 1.198 51 A HN 1.368 nan 8.150 nan 0.000 0.484 52 V N 2.842 122.751 119.914 -0.009 0.000 2.409 52 V HA 0.452 4.572 4.120 0.000 0.000 0.291 52 V C 0.031 176.271 176.094 0.244 0.000 1.020 52 V CA -0.648 61.702 62.300 0.082 0.000 0.848 52 V CB 1.469 33.352 31.823 0.100 0.000 0.990 52 V HN 0.874 nan 8.190 nan 0.000 0.430 53 K N 4.687 125.187 120.400 0.167 0.000 2.358 53 K HA 0.439 4.759 4.320 0.000 0.000 0.260 53 K C -0.479 176.086 176.600 -0.058 0.000 0.956 53 K CA -0.690 55.672 56.287 0.125 0.000 0.834 53 K CB 1.328 33.818 32.500 -0.017 0.000 1.102 53 K HN 0.715 nan 8.250 nan 0.000 0.431 54 K N 6.859 127.100 120.400 -0.265 0.000 2.262 54 K HA 0.207 4.527 4.320 0.000 0.000 0.282 54 K C -0.382 175.846 176.600 -0.620 0.000 1.066 54 K CA -0.518 55.235 56.287 -0.890 0.000 0.901 54 K CB 0.589 32.114 32.500 -1.626 0.000 1.089 54 K HN 0.601 nan 8.250 nan 0.000 0.476 55 L N 2.929 123.807 121.223 -0.575 0.000 2.514 55 L HA -0.019 4.321 4.340 0.000 0.000 0.280 55 L C 0.671 177.279 176.870 -0.437 0.000 1.223 55 L CA 0.010 54.582 54.840 -0.447 0.000 0.864 55 L CB 0.918 42.713 42.059 -0.440 0.000 1.118 55 L HN 0.709 nan 8.230 nan 0.000 0.494 56 S N 5.095 120.586 115.700 -0.348 0.000 2.411 56 S HA 0.253 4.723 4.470 0.000 0.000 0.294 56 S C 0.388 174.844 174.600 -0.240 0.000 1.115 56 S CA -0.641 57.394 58.200 -0.275 0.000 1.071 56 S CB 0.089 63.170 63.200 -0.198 0.000 0.967 56 S HN 0.666 nan 8.310 nan 0.000 0.488 57 R N 3.061 123.443 120.500 -0.198 0.000 3.188 57 R HA -0.096 4.244 4.340 0.000 0.000 0.247 57 R C -1.962 174.261 176.300 -0.127 0.000 0.918 57 R CA 0.612 56.652 56.100 -0.101 0.000 0.629 57 R CB -1.786 28.536 30.300 0.036 0.000 1.087 57 R HN 0.621 nan 8.270 nan 0.000 0.462 58 P HA -0.180 nan 4.420 nan 0.000 0.217 58 P C 0.392 177.100 177.300 -0.987 0.000 1.148 58 P CA 1.606 64.178 63.100 -0.880 0.000 0.828 58 P CB 0.044 30.942 31.700 -1.337 0.000 0.783 59 F N -1.013 118.899 119.950 -0.063 0.000 2.749 59 F HA 0.328 4.855 4.527 0.000 0.000 0.380 59 F C 1.746 177.524 175.800 -0.037 0.000 1.365 59 F CA -0.488 57.487 58.000 -0.042 0.000 1.186 59 F CB -0.088 38.849 39.000 -0.105 0.000 1.080 59 F HN -0.277 nan 8.300 nan 0.000 0.513 60 Q N 0.528 120.355 119.800 0.045 0.000 2.137 60 Q HA 0.043 4.383 4.340 0.000 0.000 0.198 60 Q C 0.922 176.874 176.000 -0.081 0.000 0.960 60 Q CA 1.033 56.801 55.803 -0.059 0.000 0.847 60 Q CB 0.185 28.812 28.738 -0.185 0.000 0.915 60 Q HN 0.520 nan 8.270 nan 0.000 0.448 61 S N -1.795 113.847 115.700 -0.098 0.000 2.732 61 S HA 0.446 4.916 4.470 0.000 0.000 0.293 61 S C 0.950 175.589 174.600 0.065 0.000 1.159 61 S CA -0.768 57.402 58.200 -0.050 0.000 0.847 61 S CB 0.552 63.664 63.200 -0.148 0.000 1.169 61 S HN -0.002 nan 8.310 nan 0.000 0.501 62 I N 0.824 121.447 120.570 0.089 0.000 2.202 62 I HA -0.101 4.070 4.170 0.000 0.000 0.242 62 I C 2.321 178.498 176.117 0.101 0.000 1.091 62 I CA 0.968 62.374 61.300 0.177 0.000 1.368 62 I CB -0.156 37.959 38.000 0.192 0.000 1.058 62 I HN 0.632 nan 8.210 nan 0.000 0.410 63 I N 0.456 121.064 120.570 0.063 0.000 2.226 63 I HA -0.366 3.804 4.170 0.000 0.000 0.245 63 I C 2.487 178.637 176.117 0.054 0.000 1.100 63 I CA 2.028 63.350 61.300 0.037 0.000 1.374 63 I CB -0.555 37.480 38.000 0.059 0.000 1.057 63 I HN 0.396 nan 8.210 nan 0.000 0.413 64 H N 0.149 119.171 119.070 -0.079 0.000 2.326 64 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 64 H C 2.212 177.445 175.328 -0.157 0.000 1.081 64 H CA 1.187 57.159 56.048 -0.127 0.000 1.334 64 H CB 0.221 29.906 29.762 -0.129 0.000 1.385 64 H HN 0.440 nan 8.280 nan 0.000 0.504 65 A N 1.172 124.041 122.820 0.081 0.000 1.940 65 A HA -0.210 4.110 4.320 0.000 0.000 0.219 65 A C 2.239 179.757 177.584 -0.110 0.000 1.176 65 A CA 1.765 53.892 52.037 0.149 0.000 0.631 65 A CB -0.369 18.875 19.000 0.405 0.000 0.814 65 A HN 0.309 nan 8.150 nan 0.000 0.446 66 K N -0.423 119.716 120.400 -0.434 0.000 2.057 66 K HA -0.088 4.232 4.320 0.000 0.000 0.206 66 K C 2.251 178.648 176.600 -0.338 0.000 1.050 66 K CA 1.138 56.939 56.287 -0.810 0.000 0.935 66 K CB -0.147 31.857 32.500 -0.827 0.000 0.715 66 K HN 0.439 nan 8.250 nan 0.000 0.439 67 R N -0.297 120.079 120.500 -0.206 0.000 2.096 67 R HA -0.078 4.262 4.340 0.000 0.000 0.235 67 R C 2.232 178.435 176.300 -0.162 0.000 1.127 67 R CA 1.697 57.708 56.100 -0.150 0.000 0.968 67 R CB -0.459 29.739 30.300 -0.169 0.000 0.861 67 R HN 0.236 nan 8.270 nan 0.000 0.440 68 T N 0.534 114.980 114.554 -0.180 0.000 2.737 68 T HA -0.191 4.159 4.350 0.000 0.000 0.265 68 T C 1.484 176.148 174.700 -0.061 0.000 1.038 68 T CA 1.322 63.320 62.100 -0.171 0.000 1.144 68 T CB -0.408 68.295 68.868 -0.275 0.000 0.866 68 T HN 0.273 nan 8.240 nan 0.000 0.434 69 Y N 2.250 122.473 120.300 -0.128 0.000 2.181 69 Y HA -0.129 4.420 4.550 -0.000 0.000 0.288 69 Y C 2.661 178.415 175.900 -0.244 0.000 1.146 69 Y CA 1.550 59.564 58.100 -0.143 0.000 1.164 69 Y CB -0.280 38.069 38.460 -0.184 0.000 0.982 69 Y HN 0.008 nan 8.280 nan 0.000 0.515 70 R N 0.403 120.759 120.500 -0.241 0.000 2.083 70 R HA -0.237 4.103 4.340 0.000 0.000 0.237 70 R C 2.329 178.580 176.300 -0.082 0.000 1.137 70 R CA 2.064 58.115 56.100 -0.080 0.000 0.951 70 R CB -0.501 29.881 30.300 0.136 0.000 0.851 70 R HN 0.529 nan 8.270 nan 0.000 0.434 71 E N 0.076 120.207 120.200 -0.115 0.000 2.038 71 E HA -0.234 4.116 4.350 0.000 0.000 0.195 71 E C 1.990 178.522 176.600 -0.113 0.000 1.000 71 E CA 1.435 57.760 56.400 -0.124 0.000 0.803 71 E CB -0.162 29.439 29.700 -0.164 0.000 0.750 71 E HN 0.275 nan 8.360 nan 0.000 0.448 72 L N 1.335 122.472 121.223 -0.143 0.000 2.012 72 L HA -0.202 4.138 4.340 0.000 0.000 0.210 72 L C 2.302 179.115 176.870 -0.095 0.000 1.073 72 L CA 1.755 56.524 54.840 -0.118 0.000 0.748 72 L CB -0.495 41.506 42.059 -0.097 0.000 0.891 72 L HN 0.095 nan 8.230 nan 0.000 0.431 73 R N -1.005 119.373 120.500 -0.204 0.000 2.083 73 R HA -0.149 4.191 4.340 0.000 0.000 0.237 73 R C 2.132 178.526 176.300 0.156 0.000 1.137 73 R CA 1.273 57.332 56.100 -0.067 0.000 0.951 73 R CB -1.048 29.109 30.300 -0.238 0.000 0.851 73 R HN 0.304 nan 8.270 nan 0.000 0.434 74 L N 0.893 122.182 121.223 0.110 0.000 1.994 74 L HA -0.117 4.223 4.340 0.000 0.000 0.208 74 L C 2.477 179.464 176.870 0.196 0.000 1.071 74 L CA 1.452 56.346 54.840 0.089 0.000 0.745 74 L CB -1.064 41.096 42.059 0.169 0.000 0.892 74 L HN 0.127 nan 8.230 nan 0.000 0.431 75 L N -0.899 120.422 121.223 0.164 0.000 2.083 75 L HA -0.252 4.088 4.340 0.000 0.000 0.209 75 L C 2.468 179.438 176.870 0.166 0.000 1.083 75 L CA 1.239 56.183 54.840 0.172 0.000 0.752 75 L CB -0.449 41.639 42.059 0.049 0.000 0.899 75 L HN 0.269 nan 8.230 nan 0.000 0.433 76 K N -1.352 119.146 120.400 0.164 0.000 2.211 76 K HA -0.190 4.130 4.320 0.000 0.000 0.203 76 K C 2.041 178.777 176.600 0.227 0.000 1.050 76 K CA 0.858 57.280 56.287 0.225 0.000 0.945 76 K CB -0.229 32.410 32.500 0.231 0.000 0.732 76 K HN 0.422 nan 8.250 nan 0.000 0.451 77 H N 0.130 119.275 119.070 0.125 0.000 2.436 77 H HA 0.062 4.618 4.556 0.000 0.000 0.294 77 H C 0.165 175.561 175.328 0.113 0.000 1.048 77 H CA 0.337 56.450 56.048 0.108 0.000 1.353 77 H CB 0.380 30.160 29.762 0.029 0.000 1.414 77 H HN -0.017 nan 8.280 nan 0.000 0.536 78 M N 2.258 121.909 119.600 0.085 0.000 2.435 78 M HA 0.063 4.543 4.480 0.000 0.000 0.338 78 M C -0.368 175.932 176.300 -0.000 0.000 1.628 78 M CA 0.772 56.104 55.300 0.053 0.000 1.215 78 M CB -0.140 32.466 32.600 0.010 0.000 1.905 78 M HN 0.035 nan 8.290 nan 0.000 0.457 79 K N 2.986 123.356 120.400 -0.049 0.000 2.753 79 K HA 0.354 4.674 4.320 0.000 0.000 0.185 79 K C -0.818 175.600 176.600 -0.303 0.000 1.071 79 K CA -0.305 55.920 56.287 -0.104 0.000 0.999 79 K CB 1.154 33.634 32.500 -0.034 0.000 1.244 79 K HN 0.559 nan 8.250 nan 0.000 0.594 80 H N 0.341 119.118 119.070 -0.489 0.000 3.079 80 H HA 0.106 4.662 4.556 0.000 0.000 0.356 80 H C -0.201 174.928 175.328 -0.332 0.000 1.221 80 H CA -0.339 55.344 56.048 -0.608 0.000 1.185 80 H CB 1.860 30.870 29.762 -1.254 0.000 1.882 80 H HN 0.302 nan 8.280 nan 0.000 0.543 81 E N 1.625 121.493 120.200 -0.553 0.000 2.204 81 E HA -0.086 4.264 4.350 0.000 0.000 0.194 81 E C 0.501 177.027 176.600 -0.123 0.000 0.989 81 E CA 1.316 57.545 56.400 -0.284 0.000 0.824 81 E CB 0.153 29.668 29.700 -0.309 0.000 0.756 81 E HN 0.502 nan 8.360 nan 0.000 0.477 82 N N -0.663 118.066 118.700 0.047 0.000 2.214 82 N HA 0.105 4.845 4.740 0.000 0.000 0.214 82 N C -1.301 174.212 175.510 0.005 0.000 1.132 82 N CA -0.151 52.915 53.050 0.027 0.000 0.856 82 N CB 1.347 39.833 38.487 -0.002 0.000 1.020 82 N HN -0.147 nan 8.380 nan 0.000 0.509 83 V N 1.261 121.177 119.914 0.003 0.000 2.638 83 V HA 0.297 4.417 4.120 0.000 0.000 0.306 83 V C -0.083 176.040 176.094 0.049 0.000 1.052 83 V CA -1.121 61.156 62.300 -0.039 0.000 0.885 83 V CB 2.022 33.707 31.823 -0.229 0.000 0.999 83 V HN 0.032 nan 8.190 nan 0.000 0.424 84 I N 3.918 124.598 120.570 0.184 0.000 2.845 84 I HA 0.414 4.584 4.170 0.000 0.000 0.296 84 I C 0.905 177.137 176.117 0.192 0.000 1.216 84 I CA 1.280 62.694 61.300 0.190 0.000 1.438 84 I CB 0.513 38.623 38.000 0.184 0.000 1.342 84 I HN 0.786 nan 8.210 nan 0.000 0.577 85 G N 6.423 115.297 108.800 0.123 0.000 2.568 85 G HA2 0.548 4.508 3.960 0.000 0.000 0.313 85 G HA3 0.548 4.508 3.960 0.000 0.000 0.313 85 G C -1.561 173.378 174.900 0.065 0.000 1.227 85 G CA -0.842 44.318 45.100 0.099 0.000 0.979 85 G HN 0.555 nan 8.290 nan 0.000 0.486 86 L N 0.974 122.250 121.223 0.088 0.000 2.261 86 L HA 0.406 4.746 4.340 0.000 0.000 0.289 86 L C 1.067 178.008 176.870 0.118 0.000 1.059 86 L CA -0.234 54.638 54.840 0.053 0.000 0.816 86 L CB 0.854 42.938 42.059 0.042 0.000 1.191 86 L HN 0.541 nan 8.230 nan 0.000 0.431 87 L N 2.583 123.815 121.223 0.014 0.000 2.162 87 L HA 0.190 4.530 4.340 0.000 0.000 0.205 87 L C -0.083 176.908 176.870 0.200 0.000 1.086 87 L CA 0.576 55.452 54.840 0.060 0.000 0.778 87 L CB 0.143 42.157 42.059 -0.075 0.000 0.928 87 L HN 0.692 nan 8.230 nan 0.000 0.446 88 D N -2.101 118.294 120.400 -0.008 0.000 2.720 88 D HA 0.281 4.921 4.640 0.000 0.000 0.239 88 D C -1.703 174.419 176.300 -0.296 0.000 1.218 88 D CA -0.215 53.735 54.000 -0.082 0.000 0.748 88 D CB 2.056 43.023 40.800 0.279 0.000 1.387 88 D HN -0.263 nan 8.370 nan 0.000 0.438 89 V N 3.566 123.241 119.914 -0.399 0.000 2.623 89 V HA 0.908 5.028 4.120 0.000 0.000 0.304 89 V C -1.599 174.496 176.094 0.002 0.000 1.054 89 V CA -0.436 61.681 62.300 -0.304 0.000 0.882 89 V CB 1.001 32.565 31.823 -0.433 0.000 1.002 89 V HN 0.543 nan 8.190 nan 0.000 0.424 90 F N 2.815 122.822 119.950 0.095 0.000 2.685 90 F HA 0.941 5.468 4.527 0.000 0.000 0.315 90 F C -0.646 175.363 175.800 0.348 0.000 1.126 90 F CA -0.579 57.546 58.000 0.209 0.000 0.950 90 F CB 1.776 40.917 39.000 0.235 0.000 1.360 90 F HN 0.584 nan 8.300 nan 0.000 0.469 91 T N 0.446 115.388 114.554 0.647 0.000 2.900 91 T HA 0.577 4.927 4.350 0.000 0.000 0.303 91 T C -2.796 172.106 174.700 0.337 0.000 1.142 91 T CA -1.780 60.651 62.100 0.551 0.000 1.007 91 T CB 2.173 71.336 68.868 0.492 0.000 1.156 91 T HN 0.587 nan 8.240 nan 0.000 0.490 92 P HA 0.383 nan 4.420 nan 0.000 0.254 92 P C -0.498 176.673 177.300 -0.216 0.000 1.494 92 P CA -0.175 62.614 63.100 -0.518 0.000 0.961 92 P CB -0.131 31.362 31.700 -0.345 0.000 1.493 93 A N 1.082 123.924 122.820 0.035 0.000 2.292 93 A HA 0.389 4.709 4.320 0.000 0.000 0.319 93 A C 1.229 178.864 177.584 0.086 0.000 1.206 93 A CA -0.706 51.391 52.037 0.100 0.000 0.835 93 A CB 0.682 19.841 19.000 0.266 0.000 1.164 93 A HN 0.059 nan 8.150 nan 0.000 0.505 94 R N 1.414 121.942 120.500 0.045 0.000 2.297 94 R HA 0.168 4.508 4.340 0.000 0.000 0.197 94 R C 0.511 176.862 176.300 0.086 0.000 0.943 94 R CA 0.796 56.932 56.100 0.060 0.000 1.038 94 R CB 0.024 30.342 30.300 0.030 0.000 0.957 94 R HN 0.503 nan 8.270 nan 0.000 0.484 95 S N -0.001 115.736 115.700 0.062 0.000 2.564 95 S HA 0.191 4.661 4.470 0.000 0.000 0.274 95 S C 0.273 174.720 174.600 -0.255 0.000 1.124 95 S CA -0.911 57.271 58.200 -0.030 0.000 0.869 95 S CB 1.852 65.027 63.200 -0.042 0.000 1.105 95 S HN 0.131 nan 8.310 nan 0.000 0.472 96 L N 2.830 123.665 121.223 -0.645 0.000 2.127 96 L HA 0.095 4.435 4.340 0.000 0.000 0.211 96 L C 2.183 178.829 176.870 -0.373 0.000 1.089 96 L CA 2.133 56.346 54.840 -1.045 0.000 0.757 96 L CB -0.657 40.884 42.059 -0.863 0.000 0.899 96 L HN 0.811 nan 8.230 nan 0.000 0.434 97 E N 0.147 120.213 120.200 -0.223 0.000 2.110 97 E HA -0.166 4.184 4.350 0.000 0.000 0.193 97 E C 1.502 178.059 176.600 -0.071 0.000 0.988 97 E CA 1.110 57.437 56.400 -0.121 0.000 0.804 97 E CB -0.006 29.644 29.700 -0.083 0.000 0.745 97 E HN 0.559 nan 8.360 nan 0.000 0.458 98 E N -0.369 119.810 120.200 -0.036 0.000 2.496 98 E HA 0.019 4.369 4.350 0.000 0.000 0.200 98 E C -0.435 176.223 176.600 0.097 0.000 1.016 98 E CA -0.453 55.955 56.400 0.014 0.000 0.962 98 E CB -0.426 29.284 29.700 0.016 0.000 1.071 98 E HN 0.027 nan 8.360 nan 0.000 0.457 99 F N 2.070 121.954 119.950 -0.110 0.000 2.468 99 F HA 0.169 4.696 4.527 0.001 0.000 0.356 99 F C 0.808 176.613 175.800 0.009 0.000 1.167 99 F CA -0.197 57.783 58.000 -0.033 0.000 1.135 99 F CB 0.114 39.041 39.000 -0.121 0.000 1.197 99 F HN -0.179 nan 8.300 nan 0.000 0.569 100 N N 2.346 121.021 118.700 -0.041 0.000 2.082 100 N HA 0.087 4.827 4.740 0.000 0.000 0.228 100 N C -1.474 174.023 175.510 -0.022 0.000 1.341 100 N CA -0.032 53.002 53.050 -0.028 0.000 0.873 100 N CB 0.448 38.943 38.487 0.014 0.000 1.137 100 N HN 0.389 nan 8.380 nan 0.000 0.505 101 D N 0.037 120.447 120.400 0.015 0.000 2.619 101 D HA 0.404 5.045 4.640 0.000 0.000 0.241 101 D C -0.991 175.362 176.300 0.088 0.000 1.087 101 D CA -0.320 53.658 54.000 -0.037 0.000 0.851 101 D CB 2.750 43.566 40.800 0.026 0.000 1.474 101 D HN -0.239 nan 8.370 nan 0.000 0.478 102 V N 2.313 122.118 119.914 -0.180 0.000 2.588 102 V HA 0.432 4.552 4.120 0.000 0.000 0.304 102 V C -1.208 174.619 176.094 -0.445 0.000 1.042 102 V CA -0.733 61.508 62.300 -0.098 0.000 0.877 102 V CB 1.520 33.300 31.823 -0.071 0.000 0.996 102 V HN 0.419 nan 8.190 nan 0.000 0.425 103 Y N 4.325 124.354 120.300 -0.453 0.000 2.391 103 Y HA 0.732 5.282 4.550 0.001 0.000 0.341 103 Y C -0.234 175.277 175.900 -0.649 0.000 0.965 103 Y CA -0.702 56.990 58.100 -0.681 0.000 1.067 103 Y CB 1.926 39.610 38.460 -1.293 0.000 1.199 103 Y HN 0.444 nan 8.280 nan 0.000 0.450 104 L N 3.986 125.045 121.223 -0.274 0.000 2.334 104 L HA 0.832 5.172 4.340 0.000 0.000 0.276 104 L C -0.970 175.805 176.870 -0.159 0.000 1.014 104 L CA -1.192 53.510 54.840 -0.231 0.000 0.815 104 L CB 1.727 43.671 42.059 -0.191 0.000 1.268 104 L HN 0.271 nan 8.230 nan 0.000 0.428 105 V N 0.758 120.583 119.914 -0.149 0.000 2.487 105 V HA 0.679 4.799 4.120 0.000 0.000 0.298 105 V C 0.100 176.138 176.094 -0.093 0.000 1.028 105 V CA -0.420 61.816 62.300 -0.106 0.000 0.860 105 V CB 1.715 33.486 31.823 -0.086 0.000 0.991 105 V HN 0.952 nan 8.190 nan 0.000 0.427 106 T N 0.184 114.688 114.554 -0.083 0.000 2.864 106 T HA 0.546 4.896 4.350 0.000 0.000 0.289 106 T C -0.261 174.391 174.700 -0.081 0.000 1.082 106 T CA -0.778 61.270 62.100 -0.085 0.000 1.009 106 T CB 1.467 70.314 68.868 -0.035 0.000 1.234 106 T HN 0.542 nan 8.240 nan 0.000 0.526 107 H N 0.287 119.349 119.070 -0.013 0.000 2.852 107 H HA 0.204 4.760 4.556 0.000 0.000 0.362 107 H C -0.172 175.128 175.328 -0.046 0.000 1.122 107 H CA -0.277 55.756 56.048 -0.026 0.000 1.419 107 H CB 0.575 30.323 29.762 -0.024 0.000 1.401 107 H HN 0.419 nan 8.280 nan 0.000 0.609 108 L N 4.393 125.675 121.223 0.098 0.000 2.275 108 L HA 0.146 4.486 4.340 0.000 0.000 0.288 108 L C -0.420 176.447 176.870 -0.006 0.000 1.046 108 L CA -0.515 54.331 54.840 0.010 0.000 0.805 108 L CB 0.546 42.606 42.059 0.002 0.000 1.193 108 L HN 0.441 nan 8.230 nan 0.000 0.426 109 M N 3.297 122.870 119.600 -0.046 0.000 2.367 109 M HA 0.282 4.763 4.480 0.000 0.000 0.339 109 M C 1.259 177.532 176.300 -0.045 0.000 1.177 109 M CA -0.429 54.843 55.300 -0.047 0.000 1.068 109 M CB 0.981 33.546 32.600 -0.057 0.000 1.602 109 M HN 0.639 nan 8.290 nan 0.000 0.457 110 G N 1.589 110.376 108.800 -0.023 0.000 2.433 110 G HA2 0.198 4.158 3.960 0.000 0.000 0.216 110 G HA3 0.198 4.158 3.960 0.000 0.000 0.216 110 G C 0.383 175.287 174.900 0.007 0.000 1.186 110 G CA 1.071 46.169 45.100 -0.004 0.000 0.779 110 G HN 0.846 nan 8.290 nan 0.000 0.543 111 A N -0.720 122.106 122.820 0.011 0.000 2.529 111 A HA 0.624 4.944 4.320 0.000 0.000 0.296 111 A C -1.839 175.771 177.584 0.043 0.000 1.205 111 A CA 0.026 52.086 52.037 0.038 0.000 0.671 111 A CB 1.176 20.204 19.000 0.046 0.000 1.301 111 A HN 0.338 nan 8.150 nan 0.000 0.450 112 D N -0.998 119.448 120.400 0.077 0.000 2.419 112 D HA 0.479 5.119 4.640 0.000 0.000 0.234 112 D C 0.434 176.765 176.300 0.051 0.000 1.014 112 D CA -0.689 53.358 54.000 0.078 0.000 0.919 112 D CB 0.665 41.559 40.800 0.158 0.000 1.366 112 D HN 0.290 nan 8.370 nan 0.000 0.490 113 L N 0.351 121.589 121.223 0.026 0.000 2.275 113 L HA -0.101 4.239 4.340 0.000 0.000 0.215 113 L C 1.844 178.730 176.870 0.027 0.000 1.119 113 L CA 0.990 55.841 54.840 0.018 0.000 0.790 113 L CB -0.632 41.421 42.059 -0.011 0.000 0.919 113 L HN 0.533 nan 8.230 nan 0.000 0.443 114 N N 0.448 119.164 118.700 0.026 0.000 2.364 114 N HA -0.189 4.551 4.740 0.000 0.000 0.183 114 N C 1.258 176.800 175.510 0.054 0.000 1.022 114 N CA 1.599 54.671 53.050 0.038 0.000 0.883 114 N CB 0.057 38.556 38.487 0.020 0.000 0.965 114 N HN 0.343 nan 8.380 nan 0.000 0.438 115 N N -0.511 118.220 118.700 0.052 0.000 2.545 115 N HA 0.170 4.910 4.740 0.000 0.000 0.190 115 N C 1.576 177.117 175.510 0.052 0.000 1.043 115 N CA 0.553 53.635 53.050 0.053 0.000 0.879 115 N CB -0.019 38.501 38.487 0.055 0.000 1.210 115 N HN 0.307 nan 8.380 nan 0.000 0.437 116 I N 0.031 120.633 120.570 0.054 0.000 2.335 116 I HA -0.134 4.036 4.170 0.000 0.000 0.251 116 I C 1.601 177.752 176.117 0.057 0.000 1.129 116 I CA 1.154 62.488 61.300 0.057 0.000 1.402 116 I CB -0.001 38.038 38.000 0.066 0.000 1.069 116 I HN -0.000 nan 8.210 nan 0.000 0.424 117 V N 1.089 121.037 119.914 0.056 0.000 3.041 117 V HA -0.043 4.077 4.120 0.000 0.000 0.260 117 V C 1.963 178.086 176.094 0.048 0.000 1.105 117 V CA 1.148 63.480 62.300 0.053 0.000 1.125 117 V CB -0.765 31.092 31.823 0.057 0.000 0.730 117 V HN 0.319 nan 8.190 nan 0.000 0.479 118 K N -0.426 120.005 120.400 0.050 0.000 2.522 118 K HA 0.181 4.502 4.320 0.000 0.000 0.194 118 K C 0.681 177.304 176.600 0.037 0.000 1.026 118 K CA 0.300 56.615 56.287 0.047 0.000 1.119 118 K CB -1.152 31.380 32.500 0.053 0.000 0.856 118 K HN 0.503 nan 8.250 nan 0.000 0.513 119 C N 1.140 120.461 119.300 0.034 0.000 2.557 119 C HA 0.299 4.759 4.460 0.000 0.000 0.281 119 C C -0.320 174.681 174.990 0.020 0.000 1.490 119 C CA -0.414 58.620 59.018 0.027 0.000 1.771 119 C CB -1.645 26.113 27.740 0.030 0.000 2.887 119 C HN 0.658 nan 8.230 nan 0.000 0.527 120 Q N 1.541 121.352 119.800 0.019 0.000 3.043 120 Q HA -0.142 4.199 4.340 0.000 0.000 0.026 120 Q C -0.416 175.593 176.000 0.015 0.000 1.654 120 Q CA 0.488 56.298 55.803 0.012 0.000 0.229 120 Q CB 0.088 28.829 28.738 0.005 0.000 2.065 120 Q HN 0.751 nan 8.270 nan 0.000 0.318 121 K N 1.838 122.245 120.400 0.012 0.000 2.323 121 K HA 0.154 4.474 4.320 0.000 0.000 0.259 121 K C -0.259 176.349 176.600 0.015 0.000 0.993 121 K CA 0.311 56.608 56.287 0.017 0.000 0.866 121 K CB 0.175 32.683 32.500 0.013 0.000 0.997 121 K HN 0.450 nan 8.250 nan 0.000 0.524 122 L N 0.271 121.512 121.223 0.029 0.000 2.313 122 L HA 0.291 4.631 4.340 0.000 0.000 0.268 122 L C 0.486 177.371 176.870 0.025 0.000 1.010 122 L CA -1.188 53.670 54.840 0.029 0.000 0.814 122 L CB 1.904 44.026 42.059 0.106 0.000 1.304 122 L HN 0.925 nan 8.230 nan 0.000 0.441 123 T N -3.964 110.585 114.554 -0.009 0.000 2.868 123 T HA 0.037 4.387 4.350 0.000 0.000 0.292 123 T C 0.550 175.321 174.700 0.118 0.000 1.028 123 T CA -0.507 61.608 62.100 0.025 0.000 1.059 123 T CB 1.300 70.150 68.868 -0.030 0.000 0.991 123 T HN 0.658 nan 8.240 nan 0.000 0.531 124 D N 0.210 120.679 120.400 0.116 0.000 2.117 124 D HA -0.159 4.481 4.640 0.000 0.000 0.197 124 D C 1.663 178.076 176.300 0.188 0.000 0.987 124 D CA 1.460 55.558 54.000 0.164 0.000 0.829 124 D CB -0.287 40.604 40.800 0.153 0.000 0.961 124 D HN 0.815 nan 8.370 nan 0.000 0.460 125 D N -1.558 118.945 120.400 0.172 0.000 2.264 125 D HA -0.158 4.482 4.640 0.000 0.000 0.208 125 D C 1.781 178.248 176.300 0.279 0.000 0.966 125 D CA 1.010 55.130 54.000 0.201 0.000 0.864 125 D CB -0.056 40.850 40.800 0.176 0.000 0.933 125 D HN 0.406 nan 8.370 nan 0.000 0.499 126 H N -1.055 118.094 119.070 0.132 0.000 2.395 126 H HA -0.019 4.537 4.556 0.000 0.000 0.299 126 H C 1.985 177.396 175.328 0.139 0.000 1.070 126 H CA 0.995 57.129 56.048 0.143 0.000 1.356 126 H CB 0.540 30.365 29.762 0.105 0.000 1.401 126 H HN 0.101 nan 8.280 nan 0.000 0.524 127 V N 0.951 121.020 119.914 0.257 0.000 2.358 127 V HA -0.235 3.886 4.120 0.000 0.000 0.246 127 V C 2.248 178.486 176.094 0.241 0.000 1.047 127 V CA 1.477 63.908 62.300 0.218 0.000 1.035 127 V CB -0.456 31.500 31.823 0.223 0.000 0.658 127 V HN 0.404 nan 8.190 nan 0.000 0.452 128 Q N -0.899 119.017 119.800 0.195 0.000 2.061 128 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 128 Q C 2.187 178.302 176.000 0.192 0.000 0.984 128 Q CA 2.178 58.036 55.803 0.093 0.000 0.846 128 Q CB -0.298 28.384 28.738 -0.093 0.000 0.902 128 Q HN 0.625 nan 8.270 nan 0.000 0.421 129 F N 0.922 120.762 119.950 -0.183 0.000 2.146 129 F HA -0.115 4.412 4.527 0.000 0.000 0.298 129 F C 1.677 177.360 175.800 -0.194 0.000 1.096 129 F CA 1.104 58.809 58.000 -0.493 0.000 1.275 129 F CB -0.144 38.519 39.000 -0.562 0.000 1.008 129 F HN -0.038 nan 8.300 nan 0.000 0.480 130 L N -0.408 120.700 121.223 -0.192 0.000 2.005 130 L HA -0.223 4.117 4.340 0.000 0.000 0.207 130 L C 2.454 179.236 176.870 -0.146 0.000 1.072 130 L CA 0.735 55.432 54.840 -0.239 0.000 0.744 130 L CB -0.744 41.254 42.059 -0.102 0.000 0.895 130 L HN 0.061 nan 8.230 nan 0.000 0.433 131 I N -0.808 119.781 120.570 0.031 0.000 2.361 131 I HA -0.311 3.859 4.170 0.000 0.000 0.251 131 I C 2.543 178.623 176.117 -0.062 0.000 1.133 131 I CA 1.584 62.938 61.300 0.090 0.000 1.413 131 I CB -1.097 37.100 38.000 0.328 0.000 1.073 131 I HN 0.284 nan 8.210 nan 0.000 0.424 132 Y N 2.233 122.404 120.300 -0.215 0.000 2.145 132 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 132 Y C 2.708 178.369 175.900 -0.398 0.000 1.145 132 Y CA 1.856 59.619 58.100 -0.561 0.000 1.148 132 Y CB -0.460 37.788 38.460 -0.353 0.000 0.981 132 Y HN 0.214 nan 8.280 nan 0.000 0.507 133 Q N -0.173 119.342 119.800 -0.475 0.000 2.167 133 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 133 Q C 2.305 178.079 176.000 -0.377 0.000 0.970 133 Q CA 1.879 57.391 55.803 -0.484 0.000 0.855 133 Q CB -0.147 28.301 28.738 -0.484 0.000 0.911 133 Q HN 0.576 nan 8.270 nan 0.000 0.438 134 I N 0.429 120.817 120.570 -0.304 0.000 2.179 134 I HA -0.293 3.877 4.170 0.000 0.000 0.242 134 I C 2.064 178.025 176.117 -0.260 0.000 1.088 134 I CA 1.091 62.255 61.300 -0.226 0.000 1.357 134 I CB -0.248 37.659 38.000 -0.155 0.000 1.051 134 I HN 0.197 nan 8.210 nan 0.000 0.409 135 L N 0.111 121.140 121.223 -0.323 0.000 2.131 135 L HA -0.187 4.153 4.340 0.000 0.000 0.210 135 L C 2.749 179.411 176.870 -0.347 0.000 1.092 135 L CA 1.172 55.822 54.840 -0.317 0.000 0.759 135 L CB -0.539 41.305 42.059 -0.359 0.000 0.903 135 L HN 0.210 nan 8.230 nan 0.000 0.435 136 R N 0.120 120.345 120.500 -0.459 0.000 2.066 136 R HA -0.107 4.233 4.340 0.000 0.000 0.232 136 R C 2.345 178.480 176.300 -0.274 0.000 1.131 136 R CA 1.366 57.263 56.100 -0.337 0.000 0.955 136 R CB -0.469 29.599 30.300 -0.387 0.000 0.851 136 R HN 0.370 nan 8.270 nan 0.000 0.432 137 G N 0.763 109.394 108.800 -0.283 0.000 2.418 137 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 137 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 137 G C 1.423 176.118 174.900 -0.342 0.000 1.158 137 G CA 0.519 45.398 45.100 -0.368 0.000 0.771 137 G HN 0.203 nan 8.290 nan 0.000 0.545 138 L N 0.081 121.112 121.223 -0.321 0.000 2.056 138 L HA -0.036 4.304 4.340 0.000 0.000 0.207 138 L C 2.860 179.440 176.870 -0.482 0.000 1.078 138 L CA 1.369 55.932 54.840 -0.461 0.000 0.749 138 L CB -0.326 41.478 42.059 -0.425 0.000 0.901 138 L HN 0.227 nan 8.230 nan 0.000 0.433 139 K N -0.152 120.083 120.400 -0.274 0.000 2.063 139 K HA -0.275 4.045 4.320 0.000 0.000 0.208 139 K C 2.275 178.805 176.600 -0.116 0.000 1.048 139 K CA 1.852 58.058 56.287 -0.135 0.000 0.928 139 K CB -0.293 32.163 32.500 -0.073 0.000 0.713 139 K HN 0.196 nan 8.250 nan 0.000 0.442 140 Y N 2.215 122.314 120.300 -0.336 0.000 2.114 140 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 140 Y C 2.103 177.856 175.900 -0.245 0.000 1.143 140 Y CA 2.091 59.989 58.100 -0.337 0.000 1.135 140 Y CB -0.273 37.757 38.460 -0.716 0.000 0.980 140 Y HN 0.184 nan 8.280 nan 0.000 0.499 141 I N -1.681 118.764 120.570 -0.208 0.000 2.226 141 I HA -0.295 3.875 4.170 0.000 0.000 0.245 141 I C 1.947 178.008 176.117 -0.092 0.000 1.100 141 I CA 2.084 63.253 61.300 -0.219 0.000 1.374 141 I CB -0.928 36.946 38.000 -0.211 0.000 1.057 141 I HN 0.263 nan 8.210 nan 0.000 0.413 142 H N 1.356 120.366 119.070 -0.101 0.000 2.423 142 H HA -0.119 4.437 4.556 -0.000 0.000 0.297 142 H C 2.685 177.966 175.328 -0.078 0.000 1.075 142 H CA 1.272 57.284 56.048 -0.059 0.000 1.342 142 H CB 0.050 29.795 29.762 -0.028 0.000 1.395 142 H HN 0.587 nan 8.280 nan 0.000 0.530 143 S N 0.744 116.446 115.700 0.004 0.000 2.419 143 S HA -0.102 4.368 4.470 0.000 0.000 0.235 143 S C 2.006 176.571 174.600 -0.059 0.000 1.019 143 S CA 0.777 58.952 58.200 -0.042 0.000 0.982 143 S CB -0.061 63.088 63.200 -0.085 0.000 0.789 143 S HN 0.405 nan 8.310 nan 0.000 0.490 144 A N 0.951 123.713 122.820 -0.096 0.000 2.337 144 A HA 0.278 4.598 4.320 0.000 0.000 0.227 144 A C 0.432 178.025 177.584 0.014 0.000 1.259 144 A CA 0.221 52.230 52.037 -0.046 0.000 0.870 144 A CB -0.454 18.495 19.000 -0.085 0.000 0.927 144 A HN 0.457 nan 8.150 nan 0.000 0.497 145 D N -0.411 120.000 120.400 0.018 0.000 2.870 145 D HA -0.140 4.500 4.640 0.000 0.000 0.228 145 D C -0.312 176.027 176.300 0.066 0.000 1.147 145 D CA 0.855 54.874 54.000 0.032 0.000 0.757 145 D CB -1.045 39.767 40.800 0.021 0.000 1.091 145 D HN 0.333 nan 8.370 nan 0.000 0.429 146 I N 1.022 121.634 120.570 0.069 0.000 2.460 146 I HA 0.452 4.622 4.170 0.000 0.000 0.298 146 I C 0.889 177.117 176.117 0.185 0.000 0.989 146 I CA -0.664 60.689 61.300 0.089 0.000 1.173 146 I CB 1.653 39.644 38.000 -0.015 0.000 1.338 146 I HN -0.103 nan 8.210 nan 0.000 0.456 147 I N 4.578 125.267 120.570 0.198 0.000 2.474 147 I HA 0.244 4.414 4.170 0.000 0.000 0.294 147 I C 1.325 177.613 176.117 0.286 0.000 1.005 147 I CA -0.669 60.795 61.300 0.273 0.000 1.113 147 I CB 2.138 40.276 38.000 0.231 0.000 1.289 147 I HN 0.571 nan 8.210 nan 0.000 0.436 148 H N 6.178 125.393 119.070 0.242 0.000 2.276 148 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 148 H C 1.261 176.691 175.328 0.170 0.000 1.073 148 H CA 2.166 58.343 56.048 0.215 0.000 1.311 148 H CB 0.444 30.318 29.762 0.186 0.000 1.379 148 H HN 0.637 nan 8.280 nan 0.000 0.494 149 R N -1.237 119.504 120.500 0.402 0.000 3.621 149 R HA -0.176 4.164 4.340 0.000 0.000 0.410 149 R C -0.240 176.209 176.300 0.248 0.000 0.541 149 R CA 1.493 57.753 56.100 0.267 0.000 1.518 149 R CB -1.465 28.949 30.300 0.190 0.000 2.022 149 R HN 0.351 nan 8.270 nan 0.000 0.356 150 D N 0.507 121.159 120.400 0.419 0.000 2.895 150 D HA 0.187 4.827 4.640 0.000 0.000 0.350 150 D C -0.962 175.340 176.300 0.002 0.000 1.389 150 D CA -0.341 53.794 54.000 0.225 0.000 0.812 150 D CB 0.314 41.236 40.800 0.205 0.000 1.164 150 D HN -0.071 nan 8.370 nan 0.000 0.455 151 L N 1.485 122.565 121.223 -0.238 0.000 2.559 151 L HA 0.242 4.582 4.340 0.000 0.000 0.274 151 L C 0.159 176.868 176.870 -0.268 0.000 1.205 151 L CA 1.011 55.561 54.840 -0.483 0.000 0.907 151 L CB -0.136 41.744 42.059 -0.299 0.000 1.153 151 L HN 0.070 nan 8.230 nan 0.000 0.490 152 K N 4.646 124.848 120.400 -0.329 0.000 2.556 152 K HA 0.333 4.654 4.320 0.000 0.000 0.274 152 K C -2.094 174.288 176.600 -0.363 0.000 0.966 152 K CA -1.408 54.592 56.287 -0.478 0.000 0.865 152 K CB 1.968 34.298 32.500 -0.283 0.000 1.444 152 K HN 0.085 nan 8.250 nan 0.000 0.433 153 P HA -0.214 nan 4.420 nan 0.000 0.216 153 P C 0.929 178.178 177.300 -0.084 0.000 1.150 153 P CA 1.439 64.423 63.100 -0.193 0.000 0.843 153 P CB 0.168 31.787 31.700 -0.135 0.000 0.787 154 S N -2.468 113.187 115.700 -0.076 0.000 2.561 154 S HA 0.016 4.486 4.470 0.000 0.000 0.225 154 S C 1.596 176.228 174.600 0.053 0.000 0.977 154 S CA 0.513 58.708 58.200 -0.009 0.000 0.926 154 S CB -0.891 62.271 63.200 -0.064 0.000 0.769 154 S HN 0.039 nan 8.310 nan 0.000 0.533 155 N N 0.914 119.617 118.700 0.004 0.000 2.280 155 N HA 0.325 5.065 4.740 0.000 0.000 0.192 155 N C -0.663 174.873 175.510 0.044 0.000 1.109 155 N CA 0.135 53.218 53.050 0.056 0.000 0.855 155 N CB 0.207 38.704 38.487 0.017 0.000 0.974 155 N HN 0.467 nan 8.380 nan 0.000 0.482 156 L N 1.007 122.233 121.223 0.006 0.000 2.294 156 L HA 0.580 4.920 4.340 0.000 0.000 0.283 156 L C -0.230 176.643 176.870 0.006 0.000 1.015 156 L CA -0.788 54.046 54.840 -0.011 0.000 0.831 156 L CB 1.666 43.691 42.059 -0.057 0.000 1.217 156 L HN -0.152 nan 8.230 nan 0.000 0.420 157 A N 3.938 126.760 122.820 0.004 0.000 2.292 157 A HA 0.805 5.125 4.320 0.000 0.000 0.319 157 A C -0.361 177.204 177.584 -0.031 0.000 1.206 157 A CA -0.513 51.519 52.037 -0.008 0.000 0.835 157 A CB 1.475 20.459 19.000 -0.027 0.000 1.164 157 A HN 0.554 nan 8.150 nan 0.000 0.505 158 V N 0.816 120.715 119.914 -0.026 0.000 2.962 158 V HA 0.630 4.750 4.120 0.000 0.000 0.313 158 V C -0.519 175.561 176.094 -0.022 0.000 1.099 158 V CA -1.070 61.208 62.300 -0.038 0.000 0.971 158 V CB 1.638 33.436 31.823 -0.041 0.000 1.028 158 V HN 0.927 nan 8.190 nan 0.000 0.430 159 N N 1.441 120.126 118.700 -0.024 0.000 2.485 159 N HA 0.307 5.047 4.740 0.000 0.000 0.280 159 N C 0.840 176.357 175.510 0.011 0.000 1.205 159 N CA -0.225 52.819 53.050 -0.010 0.000 0.959 159 N CB 1.223 39.696 38.487 -0.023 0.000 1.206 159 N HN 0.910 nan 8.380 nan 0.000 0.545 160 E N 0.334 120.546 120.200 0.020 0.000 2.219 160 E HA -0.301 4.049 4.350 0.000 0.000 0.198 160 E C 0.372 176.998 176.600 0.044 0.000 0.998 160 E CA 1.426 57.848 56.400 0.037 0.000 0.818 160 E CB -0.206 29.513 29.700 0.033 0.000 0.741 160 E HN 0.541 nan 8.360 nan 0.000 0.477 161 D N 0.337 120.758 120.400 0.035 0.000 2.265 161 D HA -0.115 4.525 4.640 0.000 0.000 0.208 161 D C 0.503 176.860 176.300 0.096 0.000 0.977 161 D CA 1.320 55.351 54.000 0.051 0.000 0.871 161 D CB -0.116 40.706 40.800 0.037 0.000 0.925 161 D HN 0.328 nan 8.370 nan 0.000 0.485 162 C N -0.393 118.944 119.300 0.062 0.000 4.741 162 C HA -0.175 4.285 4.460 0.000 0.000 0.252 162 C C 0.233 175.222 174.990 -0.001 0.000 1.314 162 C CA -0.379 58.665 59.018 0.043 0.000 1.567 162 C CB -2.118 25.681 27.740 0.098 0.000 1.662 162 C HN 0.288 nan 8.230 nan 0.000 0.684 163 E N 0.611 120.823 120.200 0.019 0.000 2.384 163 E HA 0.482 4.832 4.350 0.000 0.000 0.266 163 E C -0.087 176.439 176.600 -0.124 0.000 1.012 163 E CA 0.145 56.516 56.400 -0.050 0.000 0.901 163 E CB 0.374 30.060 29.700 -0.023 0.000 0.967 163 E HN 0.442 nan 8.360 nan 0.000 0.435 164 L N 3.154 124.263 121.223 -0.191 0.000 2.381 164 L HA 0.572 4.912 4.340 0.000 0.000 0.268 164 L C -1.250 175.549 176.870 -0.119 0.000 0.997 164 L CA -0.580 54.160 54.840 -0.168 0.000 0.818 164 L CB 1.372 43.284 42.059 -0.245 0.000 1.310 164 L HN 0.456 nan 8.230 nan 0.000 0.416 165 K N 5.230 125.589 120.400 -0.069 0.000 2.468 165 K HA 0.575 4.895 4.320 0.000 0.000 0.252 165 K C -1.000 175.610 176.600 0.017 0.000 0.932 165 K CA -0.731 55.542 56.287 -0.023 0.000 0.794 165 K CB 2.712 35.215 32.500 0.004 0.000 1.241 165 K HN 0.582 nan 8.250 nan 0.000 0.428 166 I N 4.257 124.861 120.570 0.057 0.000 2.428 166 I HA 0.265 4.435 4.170 0.000 0.000 0.289 166 I C -0.174 176.118 176.117 0.292 0.000 1.019 166 I CA -0.515 60.873 61.300 0.147 0.000 1.351 166 I CB 0.473 38.569 38.000 0.160 0.000 1.412 166 I HN 0.283 nan 8.210 nan 0.000 0.513 167 L N 4.121 125.513 121.223 0.281 0.000 2.283 167 L HA 0.545 4.886 4.340 0.000 0.000 0.259 167 L C -0.146 176.783 176.870 0.099 0.000 1.027 167 L CA -0.837 54.111 54.840 0.179 0.000 0.828 167 L CB 1.214 43.324 42.059 0.085 0.000 1.380 167 L HN 0.489 nan 8.230 nan 0.000 0.425 168 D N -0.016 120.185 120.400 -0.330 0.000 2.983 168 D HA -0.211 4.429 4.640 0.000 0.000 0.225 168 D C -0.318 175.569 176.300 -0.688 0.000 1.174 168 D CA 1.096 54.845 54.000 -0.418 0.000 0.831 168 D CB -1.387 39.358 40.800 -0.091 0.000 1.104 168 D HN 0.363 nan 8.370 nan 0.000 0.421 169 F N -1.558 118.094 119.950 -0.497 0.000 2.450 169 F HA 0.484 5.012 4.527 0.001 0.000 0.339 169 F C 1.792 177.362 175.800 -0.385 0.000 1.146 169 F CA -0.594 56.906 58.000 -0.833 0.000 1.267 169 F CB 0.260 39.089 39.000 -0.285 0.000 1.178 169 F HN 0.012 nan 8.300 nan 0.000 0.585 170 G N 1.620 110.382 108.800 -0.064 0.000 2.233 170 G HA2 -0.285 3.675 3.960 0.000 0.000 0.270 170 G HA3 -0.285 3.675 3.960 0.000 0.000 0.270 170 G C 0.457 175.360 174.900 0.005 0.000 1.011 170 G CA 0.754 45.889 45.100 0.058 0.000 0.762 170 G HN 0.727 nan 8.290 nan 0.000 0.511 171 L N -0.426 120.743 121.223 -0.091 0.000 2.262 171 L HA 0.423 4.764 4.340 0.000 0.000 0.197 171 L C 2.239 179.107 176.870 -0.004 0.000 1.073 171 L CA 0.521 55.321 54.840 -0.066 0.000 0.800 171 L CB -0.714 41.260 42.059 -0.142 0.000 0.987 171 L HN 0.428 nan 8.230 nan 0.000 0.470 172 A N 0.936 123.757 122.820 0.002 0.000 2.609 172 A HA 0.036 4.356 4.320 0.000 0.000 0.232 172 A C 1.011 178.646 177.584 0.084 0.000 1.041 172 A CA 0.545 52.609 52.037 0.045 0.000 0.753 172 A CB -0.034 19.007 19.000 0.069 0.000 0.966 172 A HN 0.531 nan 8.150 nan 0.000 0.510 173 R N 0.743 121.295 120.500 0.088 0.000 3.923 173 R HA -0.216 4.124 4.340 0.000 0.000 0.400 173 R C 0.055 176.488 176.300 0.221 0.000 0.241 173 R CA 1.987 58.153 56.100 0.110 0.000 1.284 173 R CB -1.475 28.885 30.300 0.100 0.000 1.006 173 R HN 0.999 nan 8.270 nan 0.000 0.559 186 R N 1.033 121.504 120.500 -0.049 0.000 2.237 186 R HA 0.022 4.362 4.340 0.000 0.000 0.219 186 R C 1.550 177.945 176.300 0.159 0.000 1.080 186 R CA 1.018 57.130 56.100 0.019 0.000 0.995 186 R CB -0.642 29.650 30.300 -0.013 0.000 0.875 186 R HN 0.339 nan 8.270 nan 0.000 0.462 187 W N 0.538 121.790 121.300 -0.080 0.000 2.350 187 W HA -0.101 4.559 4.660 -0.000 0.000 0.289 187 W C 0.804 177.079 176.519 -0.407 0.000 1.215 187 W CA 0.560 57.727 57.345 -0.297 0.000 1.236 187 W CB -0.607 28.523 29.460 -0.549 0.000 1.130 187 W HN 0.192 nan 8.180 nan 0.000 0.541 188 Y N -1.215 119.307 120.300 0.369 0.000 2.467 188 Y HA 0.266 4.816 4.550 -0.000 0.000 0.250 188 Y C 1.171 177.286 175.900 0.358 0.000 1.155 188 Y CA -0.655 57.635 58.100 0.317 0.000 1.249 188 Y CB -0.422 38.155 38.460 0.194 0.000 1.146 188 Y HN -0.382 nan 8.280 nan 0.000 0.524 189 R N 1.739 122.435 120.500 0.326 0.000 2.389 189 R HA 0.498 4.839 4.340 0.000 0.000 0.295 189 R C 0.174 176.452 176.300 -0.037 0.000 1.075 189 R CA -0.072 56.108 56.100 0.134 0.000 1.005 189 R CB 0.383 30.656 30.300 -0.045 0.000 0.987 189 R HN 0.223 nan 8.270 nan 0.000 0.452 190 A N 6.306 129.002 122.820 -0.206 0.000 2.498 190 A HA 0.180 4.500 4.320 0.000 0.000 0.239 190 A C -1.618 175.509 177.584 -0.762 0.000 1.068 190 A CA -1.167 50.397 52.037 -0.788 0.000 0.766 190 A CB 0.092 18.871 19.000 -0.369 0.000 1.003 190 A HN 0.718 nan 8.150 nan 0.000 0.497 191 P HA -0.166 nan 4.420 nan 0.000 0.218 191 P C 0.937 177.945 177.300 -0.486 0.000 1.149 191 P CA 1.295 64.003 63.100 -0.654 0.000 0.817 191 P CB 0.020 31.337 31.700 -0.639 0.000 0.785 192 E N -0.311 119.638 120.200 -0.418 0.000 2.520 192 E HA -0.069 4.281 4.350 0.000 0.000 0.201 192 E C 1.354 177.686 176.600 -0.447 0.000 1.122 192 E CA 0.543 56.773 56.400 -0.284 0.000 0.896 192 E CB -0.815 28.826 29.700 -0.098 0.000 0.891 192 E HN 0.344 nan 8.360 nan 0.000 0.533 193 I N -0.932 119.279 120.570 -0.598 0.000 3.873 193 I HA -0.028 4.143 4.170 0.000 0.000 0.284 193 I C 1.964 177.637 176.117 -0.740 0.000 1.186 193 I CA -0.145 60.617 61.300 -0.897 0.000 1.362 193 I CB 0.093 37.656 38.000 -0.728 0.000 1.432 193 I HN -0.008 nan 8.210 nan 0.000 0.454 194 M N 0.917 120.168 119.600 -0.582 0.000 2.479 194 M HA -0.133 4.347 4.480 0.000 0.000 0.269 194 M C 0.839 176.909 176.300 -0.383 0.000 1.076 194 M CA 1.720 56.675 55.300 -0.575 0.000 1.086 194 M CB -0.302 31.969 32.600 -0.549 0.000 1.230 194 M HN -0.037 nan 8.290 nan 0.000 0.474 195 L N 1.842 122.850 121.223 -0.357 0.000 2.827 195 L HA -0.208 4.132 4.340 0.000 0.000 0.280 195 L C 0.730 177.484 176.870 -0.193 0.000 1.122 195 L CA -0.128 54.542 54.840 -0.284 0.000 1.044 195 L CB -0.669 41.209 42.059 -0.301 0.000 1.402 195 L HN 0.594 nan 8.230 nan 0.000 0.467 196 N N 2.880 121.514 118.700 -0.109 0.000 2.209 196 N HA -0.353 4.387 4.740 0.000 0.000 0.153 196 N C -0.083 175.480 175.510 0.089 0.000 0.326 196 N CA 2.467 55.526 53.050 0.015 0.000 1.500 196 N CB -0.535 37.975 38.487 0.038 0.000 1.300 196 N HN 0.718 nan 8.380 nan 0.000 0.409 197 W N 0.088 121.344 121.300 -0.074 0.000 1.174 197 W HA 0.205 4.865 4.660 -0.000 0.000 0.327 197 W C -0.469 176.029 176.519 -0.035 0.000 1.002 197 W CA -0.309 57.002 57.345 -0.056 0.000 0.843 197 W CB -0.967 28.466 29.460 -0.044 0.000 0.823 197 W HN 0.244 nan 8.180 nan 0.000 0.391 198 M N 1.183 120.874 119.600 0.151 0.000 2.766 198 M HA 0.165 4.645 4.480 0.000 0.000 0.208 198 M C 0.533 176.980 176.300 0.244 0.000 1.152 198 M CA 1.169 56.539 55.300 0.117 0.000 1.013 198 M CB -1.010 31.615 32.600 0.042 0.000 1.813 198 M HN 0.238 nan 8.290 nan 0.000 0.478 199 H N -1.818 117.442 119.070 0.315 0.000 3.254 199 H HA -0.138 4.418 4.556 0.000 0.000 0.151 199 H C -1.009 174.594 175.328 0.457 0.000 1.029 199 H CA 0.315 56.583 56.048 0.367 0.000 1.013 199 H CB -0.132 29.731 29.762 0.169 0.000 1.923 199 H HN 0.447 nan 8.280 nan 0.000 0.283 200 Y N -0.365 120.053 120.300 0.196 0.000 3.035 200 Y HA 0.431 4.982 4.550 0.001 0.000 0.388 200 Y C -1.710 174.187 175.900 -0.005 0.000 1.268 200 Y CA -0.249 57.901 58.100 0.083 0.000 1.128 200 Y CB 0.204 38.740 38.460 0.126 0.000 1.820 200 Y HN 1.050 nan 8.280 nan 0.000 0.432 201 N N -1.148 117.466 118.700 -0.143 0.000 3.575 201 N HA 0.144 4.884 4.740 0.000 0.000 0.343 201 N C -0.141 175.329 175.510 -0.066 0.000 1.574 201 N CA -0.183 52.700 53.050 -0.277 0.000 0.832 201 N CB -0.005 38.368 38.487 -0.190 0.000 2.151 201 N HN 0.802 nan 8.380 nan 0.000 0.552 202 Q N -0.750 118.944 119.800 -0.176 0.000 2.369 202 Q HA 0.015 4.356 4.340 0.000 0.000 0.206 202 Q C 0.689 176.577 176.000 -0.187 0.000 0.963 202 Q CA 1.707 57.312 55.803 -0.330 0.000 0.894 202 Q CB -0.722 27.521 28.738 -0.825 0.000 0.965 202 Q HN 0.772 nan 8.270 nan 0.000 0.475 203 T N -2.199 112.332 114.554 -0.038 0.000 3.155 203 T HA 0.015 4.365 4.350 0.000 0.000 0.264 203 T C 1.655 176.464 174.700 0.182 0.000 1.160 203 T CA 0.443 62.597 62.100 0.090 0.000 1.075 203 T CB -0.059 68.863 68.868 0.091 0.000 0.921 203 T HN 0.108 nan 8.240 nan 0.000 0.533 204 V N 1.787 121.811 119.914 0.183 0.000 2.626 204 V HA -0.101 4.019 4.120 0.000 0.000 0.252 204 V C 2.169 178.418 176.094 0.258 0.000 1.067 204 V CA 1.746 64.172 62.300 0.210 0.000 1.081 204 V CB -0.322 31.632 31.823 0.219 0.000 0.686 204 V HN 0.493 nan 8.190 nan 0.000 0.468 205 D N -0.268 120.290 120.400 0.264 0.000 2.194 205 D HA -0.039 4.601 4.640 0.000 0.000 0.204 205 D C 2.081 178.524 176.300 0.239 0.000 0.964 205 D CA 0.751 54.913 54.000 0.270 0.000 0.846 205 D CB 0.021 41.041 40.800 0.366 0.000 0.962 205 D HN 0.290 nan 8.370 nan 0.000 0.490 206 I N 0.667 121.391 120.570 0.256 0.000 2.286 206 I HA -0.216 3.954 4.170 0.000 0.000 0.248 206 I C 2.360 178.599 176.117 0.203 0.000 1.115 206 I CA 0.695 62.117 61.300 0.202 0.000 1.392 206 I CB -1.159 36.957 38.000 0.193 0.000 1.065 206 I HN 0.276 nan 8.210 nan 0.000 0.418 207 W N 2.099 123.468 121.300 0.115 0.000 2.338 207 W HA -0.231 4.429 4.660 -0.000 0.000 0.304 207 W C 2.475 179.083 176.519 0.149 0.000 1.212 207 W CA 1.837 59.258 57.345 0.128 0.000 1.264 207 W CB -0.231 29.294 29.460 0.109 0.000 1.142 207 W HN 0.105 nan 8.180 nan 0.000 0.512 208 S N 0.749 116.635 115.700 0.309 0.000 2.356 208 S HA -0.186 4.284 4.470 0.000 0.000 0.223 208 S C 1.836 176.496 174.600 0.099 0.000 1.032 208 S CA 1.687 60.033 58.200 0.243 0.000 1.005 208 S CB -0.780 62.547 63.200 0.213 0.000 0.867 208 S HN 0.120 nan 8.310 nan 0.000 0.449 209 V N 1.759 121.704 119.914 0.053 0.000 2.407 209 V HA -0.149 3.971 4.120 0.000 0.000 0.248 209 V C 2.575 178.652 176.094 -0.029 0.000 1.055 209 V CA 1.859 64.163 62.300 0.006 0.000 1.049 209 V CB -1.490 30.342 31.823 0.014 0.000 0.662 209 V HN 0.591 nan 8.190 nan 0.000 0.455 210 G N -1.148 107.602 108.800 -0.083 0.000 2.421 210 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 210 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 210 G C 1.738 176.509 174.900 -0.215 0.000 1.171 210 G CA 1.318 46.308 45.100 -0.183 0.000 0.775 210 G HN 0.538 nan 8.290 nan 0.000 0.543 211 C N 0.387 119.566 119.300 -0.200 0.000 2.425 211 C HA 0.070 4.530 4.460 0.000 0.000 0.277 211 C C 2.849 177.871 174.990 0.052 0.000 1.280 211 C CA 0.384 59.341 59.018 -0.103 0.000 1.744 211 C CB -0.947 26.836 27.740 0.072 0.000 1.989 211 C HN 0.461 nan 8.230 nan 0.000 0.491 212 I N 0.526 121.163 120.570 0.110 0.000 2.202 212 I HA -0.263 3.907 4.170 0.000 0.000 0.242 212 I C 2.660 178.785 176.117 0.014 0.000 1.091 212 I CA 1.725 63.076 61.300 0.085 0.000 1.368 212 I CB -0.558 37.436 38.000 -0.010 0.000 1.058 212 I HN 0.357 nan 8.210 nan 0.000 0.410 213 M N 1.128 120.710 119.600 -0.030 0.000 2.108 213 M HA -0.238 4.243 4.480 0.000 0.000 0.261 213 M C 2.381 178.618 176.300 -0.105 0.000 1.066 213 M CA 2.277 57.547 55.300 -0.050 0.000 1.107 213 M CB -0.145 32.410 32.600 -0.075 0.000 1.356 213 M HN 0.248 nan 8.290 nan 0.000 0.406 214 A N 0.005 122.728 122.820 -0.161 0.000 1.877 214 A HA -0.245 4.075 4.320 0.000 0.000 0.216 214 A C 1.986 179.533 177.584 -0.061 0.000 1.186 214 A CA 2.090 54.014 52.037 -0.187 0.000 0.620 214 A CB -1.002 17.877 19.000 -0.202 0.000 0.822 214 A HN 0.723 nan 8.150 nan 0.000 0.443 215 E N -0.186 119.996 120.200 -0.029 0.000 2.085 215 E HA -0.171 4.179 4.350 0.000 0.000 0.194 215 E C 1.963 178.575 176.600 0.020 0.000 0.994 215 E CA 1.174 57.580 56.400 0.010 0.000 0.801 215 E CB -0.219 29.533 29.700 0.087 0.000 0.743 215 E HN 0.626 nan 8.360 nan 0.000 0.453 216 L N 0.411 121.648 121.223 0.023 0.000 2.079 216 L HA -0.216 4.124 4.340 0.000 0.000 0.210 216 L C 2.534 179.423 176.870 0.031 0.000 1.081 216 L CA 0.906 55.768 54.840 0.035 0.000 0.752 216 L CB -0.404 41.683 42.059 0.047 0.000 0.896 216 L HN 0.278 nan 8.230 nan 0.000 0.433 217 L N -0.695 120.533 121.223 0.008 0.000 2.072 217 L HA -0.139 4.201 4.340 0.000 0.000 0.205 217 L C 2.740 179.624 176.870 0.023 0.000 1.079 217 L CA 1.811 56.656 54.840 0.008 0.000 0.752 217 L CB -0.619 41.413 42.059 -0.046 0.000 0.906 217 L HN 0.428 nan 8.230 nan 0.000 0.436 218 T N -4.581 109.988 114.554 0.026 0.000 3.039 218 T HA 0.204 4.554 4.350 0.000 0.000 0.250 218 T C 1.533 176.234 174.700 0.002 0.000 1.052 218 T CA 0.645 62.758 62.100 0.022 0.000 1.125 218 T CB 0.578 69.459 68.868 0.022 0.000 0.908 218 T HN 0.405 nan 8.240 nan 0.000 0.473 219 G N 1.743 110.546 108.800 0.004 0.000 2.175 219 G HA2 -0.164 3.796 3.960 0.000 0.000 0.244 219 G HA3 -0.164 3.796 3.960 0.000 0.000 0.244 219 G C 0.041 174.935 174.900 -0.011 0.000 0.982 219 G CA -0.160 44.943 45.100 0.004 0.000 0.641 219 G HN 0.701 nan 8.290 nan 0.000 0.527 220 R N 0.240 120.718 120.500 -0.036 0.000 2.803 220 R HA 0.582 4.923 4.340 0.000 0.000 0.276 220 R C -0.227 176.004 176.300 -0.115 0.000 0.978 220 R CA -0.522 55.532 56.100 -0.077 0.000 0.939 220 R CB 0.511 30.748 30.300 -0.105 0.000 1.179 220 R HN 0.128 nan 8.270 nan 0.000 0.472 221 T N 2.958 117.407 114.554 -0.175 0.000 2.793 221 T HA -0.026 4.324 4.350 0.000 0.000 0.289 221 T C 1.679 176.167 174.700 -0.354 0.000 0.956 221 T CA -0.149 61.785 62.100 -0.276 0.000 1.177 221 T CB 0.255 68.804 68.868 -0.532 0.000 0.897 221 T HN 0.360 nan 8.240 nan 0.000 0.533 222 L N 3.615 124.611 121.223 -0.379 0.000 1.990 222 L HA 0.051 4.391 4.340 0.000 0.000 0.213 222 L C 0.301 176.711 176.870 -0.767 0.000 1.072 222 L CA 1.917 56.382 54.840 -0.624 0.000 0.755 222 L CB -0.272 41.313 42.059 -0.790 0.000 0.889 222 L HN 0.618 nan 8.230 nan 0.000 0.432 223 F N 0.770 120.552 119.950 -0.279 0.000 2.564 223 F HA 0.396 4.923 4.527 -0.000 0.000 0.361 223 F C -2.076 173.414 175.800 -0.517 0.000 1.161 223 F CA -2.788 55.050 58.000 -0.271 0.000 1.198 223 F CB 0.334 39.272 39.000 -0.104 0.000 1.424 223 F HN 0.017 nan 8.300 nan 0.000 0.517 224 P HA 0.131 nan 4.420 nan 0.000 0.225 224 P C 0.688 177.715 177.300 -0.456 0.000 1.813 224 P CA 0.142 62.565 63.100 -1.129 0.000 1.013 224 P CB 0.215 31.387 31.700 -0.880 0.000 1.961 225 G N 0.891 109.623 108.800 -0.115 0.000 2.474 225 G HA2 0.022 3.982 3.960 0.000 0.000 0.233 225 G HA3 0.022 3.982 3.960 0.000 0.000 0.233 225 G C 0.851 175.947 174.900 0.326 0.000 1.278 225 G CA 0.035 45.241 45.100 0.177 0.000 0.861 225 G HN 0.189 nan 8.290 nan 0.000 0.567 226 T N 0.680 115.347 114.554 0.188 0.000 3.037 226 T HA 0.209 4.559 4.350 0.000 0.000 0.251 226 T C 0.268 175.054 174.700 0.143 0.000 1.079 226 T CA 1.100 63.301 62.100 0.169 0.000 1.067 226 T CB -0.177 68.753 68.868 0.104 0.000 0.948 226 T HN 0.933 nan 8.240 nan 0.000 0.496 227 D N -2.645 117.841 120.400 0.143 0.000 2.893 227 D HA 0.134 4.774 4.640 0.000 0.000 0.346 227 D C 0.323 176.725 176.300 0.170 0.000 1.402 227 D CA -0.752 53.335 54.000 0.145 0.000 0.815 227 D CB 0.146 41.002 40.800 0.094 0.000 1.403 227 D HN -0.039 nan 8.370 nan 0.000 0.484 228 H N -0.853 118.206 119.070 -0.019 0.000 2.387 228 H HA -0.021 4.536 4.556 0.001 0.000 0.299 228 H C 1.478 176.761 175.328 -0.075 0.000 1.099 228 H CA 1.424 57.434 56.048 -0.063 0.000 1.315 228 H CB 0.159 29.866 29.762 -0.091 0.000 1.380 228 H HN 0.260 nan 8.280 nan 0.000 0.513 229 I N 0.189 120.814 120.570 0.092 0.000 2.333 229 I HA -0.183 3.988 4.170 0.000 0.000 0.246 229 I C 2.300 178.457 176.117 0.065 0.000 1.106 229 I CA 1.068 62.410 61.300 0.069 0.000 1.411 229 I CB 0.026 38.108 38.000 0.137 0.000 1.082 229 I HN 0.139 nan 8.210 nan 0.000 0.420 230 D N 0.143 120.582 120.400 0.065 0.000 2.144 230 D HA -0.257 4.383 4.640 0.000 0.000 0.199 230 D C 2.098 178.411 176.300 0.022 0.000 0.984 230 D CA 1.219 55.250 54.000 0.052 0.000 0.834 230 D CB 0.091 40.928 40.800 0.062 0.000 0.955 230 D HN 0.156 nan 8.370 nan 0.000 0.465 231 Q N -0.173 119.634 119.800 0.012 0.000 1.993 231 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 231 Q C 2.105 178.028 176.000 -0.129 0.000 0.984 231 Q CA 1.371 57.154 55.803 -0.034 0.000 0.837 231 Q CB -0.772 27.937 28.738 -0.048 0.000 0.902 231 Q HN 0.396 nan 8.270 nan 0.000 0.423 232 L N 0.793 121.929 121.223 -0.146 0.000 2.013 232 L HA -0.204 4.137 4.340 0.000 0.000 0.212 232 L C 2.207 179.009 176.870 -0.112 0.000 1.073 232 L CA 2.255 56.986 54.840 -0.183 0.000 0.753 232 L CB -0.653 41.277 42.059 -0.215 0.000 0.890 232 L HN 0.258 nan 8.230 nan 0.000 0.432 233 K N -0.876 119.509 120.400 -0.026 0.000 2.113 233 K HA -0.187 4.134 4.320 0.000 0.000 0.208 233 K C 2.077 178.661 176.600 -0.027 0.000 1.047 233 K CA 1.764 58.058 56.287 0.012 0.000 0.928 233 K CB -0.229 32.297 32.500 0.043 0.000 0.716 233 K HN 0.410 nan 8.250 nan 0.000 0.446 234 L N 0.325 121.513 121.223 -0.058 0.000 2.093 234 L HA -0.160 4.181 4.340 0.000 0.000 0.208 234 L C 2.244 179.014 176.870 -0.167 0.000 1.085 234 L CA 1.001 55.822 54.840 -0.031 0.000 0.755 234 L CB -0.300 41.786 42.059 0.046 0.000 0.904 234 L HN 0.241 nan 8.230 nan 0.000 0.435 235 I N -0.380 119.906 120.570 -0.474 0.000 2.286 235 I HA -0.284 3.886 4.170 0.000 0.000 0.245 235 I C 2.399 178.430 176.117 -0.143 0.000 1.104 235 I CA 1.089 61.992 61.300 -0.662 0.000 1.397 235 I CB -0.136 37.491 38.000 -0.622 0.000 1.072 235 I HN 0.175 nan 8.210 nan 0.000 0.417 236 L N 0.212 121.390 121.223 -0.076 0.000 2.083 236 L HA -0.217 4.124 4.340 0.000 0.000 0.209 236 L C 2.729 179.632 176.870 0.054 0.000 1.083 236 L CA 1.263 56.111 54.840 0.014 0.000 0.752 236 L CB -0.666 41.404 42.059 0.019 0.000 0.899 236 L HN 0.237 nan 8.230 nan 0.000 0.433 237 R N 0.262 120.788 120.500 0.043 0.000 2.117 237 R HA -0.240 4.100 4.340 0.000 0.000 0.243 237 R C 2.195 178.552 176.300 0.095 0.000 1.143 237 R CA 1.769 57.904 56.100 0.059 0.000 0.968 237 R CB -0.164 30.166 30.300 0.051 0.000 0.863 237 R HN 0.244 nan 8.270 nan 0.000 0.444 238 L N -0.190 121.124 121.223 0.153 0.000 2.121 238 L HA 0.016 4.356 4.340 0.000 0.000 0.200 238 L C 2.016 179.063 176.870 0.295 0.000 1.077 238 L CA 1.651 56.614 54.840 0.204 0.000 0.766 238 L CB -0.433 41.812 42.059 0.310 0.000 0.931 238 L HN 0.121 nan 8.230 nan 0.000 0.452 239 V N -1.272 118.831 119.914 0.316 0.000 3.541 239 V HA 0.508 4.628 4.120 0.000 0.000 0.267 239 V C 1.034 177.250 176.094 0.203 0.000 1.213 239 V CA 0.306 62.810 62.300 0.340 0.000 1.149 239 V CB -1.395 30.671 31.823 0.405 0.000 0.822 239 V HN 0.827 nan 8.190 nan 0.000 0.462 240 G N -0.283 108.606 108.800 0.149 0.000 2.746 240 G HA2 -0.154 3.806 3.960 0.000 0.000 0.685 240 G HA3 -0.154 3.806 3.960 0.000 0.000 0.685 240 G C -0.310 174.634 174.900 0.073 0.000 1.350 240 G CA -0.271 44.888 45.100 0.098 0.000 0.837 240 G HN 0.624 nan 8.290 nan 0.000 0.564 241 T N 2.665 117.252 114.554 0.056 0.000 2.926 241 T HA 0.472 4.822 4.350 0.000 0.000 0.307 241 T C -1.593 173.132 174.700 0.043 0.000 1.059 241 T CA 0.023 62.150 62.100 0.046 0.000 1.122 241 T CB 0.408 69.299 68.868 0.038 0.000 0.972 241 T HN 0.536 nan 8.240 nan 0.000 0.545 242 P HA 0.219 nan 4.420 nan 0.000 0.267 242 P C 0.192 177.511 177.300 0.031 0.000 1.205 242 P CA -0.143 62.976 63.100 0.032 0.000 0.765 242 P CB 0.308 32.023 31.700 0.025 0.000 0.828 243 G N 1.621 110.439 108.800 0.030 0.000 2.563 243 G HA2 0.368 4.328 3.960 0.000 0.000 0.283 243 G HA3 0.368 4.328 3.960 0.000 0.000 0.283 243 G C 1.093 176.007 174.900 0.024 0.000 1.309 243 G CA 0.004 45.120 45.100 0.027 0.000 1.022 243 G HN 0.437 nan 8.290 nan 0.000 0.501 244 A N -0.721 122.112 122.820 0.021 0.000 1.902 244 A HA -0.057 4.264 4.320 0.000 0.000 0.217 244 A C 2.120 179.716 177.584 0.021 0.000 1.181 244 A CA 2.212 54.261 52.037 0.020 0.000 0.623 244 A CB -0.613 18.397 19.000 0.017 0.000 0.818 244 A HN 0.801 nan 8.150 nan 0.000 0.443 245 E N -0.590 119.623 120.200 0.022 0.000 2.153 245 E HA -0.193 4.157 4.350 0.000 0.000 0.194 245 E C 1.741 178.357 176.600 0.026 0.000 0.988 245 E CA 1.459 57.873 56.400 0.023 0.000 0.811 245 E CB -0.261 29.453 29.700 0.023 0.000 0.746 245 E HN 0.385 nan 8.360 nan 0.000 0.466 246 L N 0.381 121.619 121.223 0.026 0.000 2.068 246 L HA 0.065 4.405 4.340 0.000 0.000 0.204 246 L C 2.115 179.001 176.870 0.026 0.000 1.076 246 L CA 1.523 56.379 54.840 0.027 0.000 0.753 246 L CB -0.678 41.397 42.059 0.026 0.000 0.910 246 L HN 0.306 nan 8.230 nan 0.000 0.439 247 L N -0.572 120.666 121.223 0.024 0.000 2.191 247 L HA -0.221 4.119 4.340 0.000 0.000 0.212 247 L C 2.444 179.328 176.870 0.023 0.000 1.103 247 L CA 1.073 55.927 54.840 0.024 0.000 0.769 247 L CB -0.420 41.653 42.059 0.023 0.000 0.908 247 L HN 0.231 nan 8.230 nan 0.000 0.438 248 K N 0.284 120.698 120.400 0.023 0.000 2.209 248 K HA -0.158 4.162 4.320 0.000 0.000 0.204 248 K C 1.581 178.196 176.600 0.026 0.000 1.048 248 K CA 1.204 57.505 56.287 0.022 0.000 0.940 248 K CB 0.118 32.631 32.500 0.021 0.000 0.729 248 K HN 0.248 nan 8.250 nan 0.000 0.451 249 K N -0.008 120.411 120.400 0.031 0.000 2.404 249 K HA 0.162 4.482 4.320 0.000 0.000 0.194 249 K C -0.168 176.458 176.600 0.044 0.000 1.023 249 K CA 0.062 56.375 56.287 0.042 0.000 1.094 249 K CB 0.526 33.056 32.500 0.051 0.000 0.841 249 K HN 0.041 nan 8.250 nan 0.000 0.523 250 I N 2.548 123.137 120.570 0.031 0.000 2.294 250 I HA -0.052 4.118 4.170 0.000 0.000 0.295 250 I C 1.293 177.416 176.117 0.011 0.000 1.098 250 I CA -0.198 61.117 61.300 0.025 0.000 1.277 250 I CB 1.136 39.148 38.000 0.021 0.000 1.434 250 I HN 0.185 nan 8.210 nan 0.000 0.498 251 S N 2.500 118.196 115.700 -0.005 0.000 2.453 251 S HA -0.056 4.414 4.470 0.000 0.000 0.231 251 S C 1.124 175.708 174.600 -0.026 0.000 1.005 251 S CA -0.003 58.179 58.200 -0.029 0.000 0.949 251 S CB 0.017 63.169 63.200 -0.081 0.000 0.774 251 S HN 0.534 nan 8.310 nan 0.000 0.510 252 S N 1.764 117.456 115.700 -0.014 0.000 2.405 252 S HA 0.193 4.663 4.470 0.000 0.000 0.291 252 S C 0.998 175.604 174.600 0.009 0.000 1.137 252 S CA -0.524 57.675 58.200 -0.001 0.000 1.061 252 S CB 0.412 63.621 63.200 0.015 0.000 1.001 252 S HN 0.517 nan 8.310 nan 0.000 0.507 253 E N 3.277 123.482 120.200 0.008 0.000 2.118 253 E HA -0.119 4.231 4.350 0.000 0.000 0.195 253 E C 1.753 178.367 176.600 0.024 0.000 0.992 253 E CA 0.978 57.386 56.400 0.014 0.000 0.804 253 E CB 0.000 29.706 29.700 0.010 0.000 0.741 253 E HN 0.671 nan 8.360 nan 0.000 0.458 254 S N 0.159 115.874 115.700 0.025 0.000 2.365 254 S HA -0.238 4.232 4.470 0.000 0.000 0.221 254 S C 2.036 176.668 174.600 0.053 0.000 1.037 254 S CA 1.437 59.660 58.200 0.037 0.000 1.060 254 S CB -0.378 62.842 63.200 0.033 0.000 0.974 254 S HN 0.490 nan 8.310 nan 0.000 0.427 255 A N 1.466 124.309 122.820 0.038 0.000 1.917 255 A HA -0.193 4.127 4.320 0.000 0.000 0.219 255 A C 2.083 179.707 177.584 0.066 0.000 1.182 255 A CA 1.782 53.839 52.037 0.034 0.000 0.633 255 A CB -0.626 18.375 19.000 0.001 0.000 0.819 255 A HN 0.484 nan 8.150 nan 0.000 0.448 256 R N -0.712 119.817 120.500 0.049 0.000 2.193 256 R HA -0.139 4.201 4.340 0.000 0.000 0.229 256 R C 1.766 178.102 176.300 0.061 0.000 1.110 256 R CA 1.478 57.607 56.100 0.049 0.000 0.988 256 R CB -0.339 29.979 30.300 0.031 0.000 0.871 256 R HN 0.668 nan 8.270 nan 0.000 0.458 257 N N -0.359 118.384 118.700 0.071 0.000 2.132 257 N HA -0.163 4.577 4.740 0.000 0.000 0.187 257 N C 1.379 176.941 175.510 0.086 0.000 1.038 257 N CA 1.016 54.103 53.050 0.063 0.000 0.846 257 N CB -0.389 38.131 38.487 0.055 0.000 1.012 257 N HN 0.130 nan 8.380 nan 0.000 0.429 258 Y N 2.011 122.307 120.300 -0.006 0.000 2.014 258 Y HA -0.241 4.309 4.550 -0.001 0.000 0.270 258 Y C 1.937 177.830 175.900 -0.011 0.000 1.145 258 Y CA 1.597 59.692 58.100 -0.009 0.000 1.106 258 Y CB -0.717 37.736 38.460 -0.011 0.000 0.968 258 Y HN 0.035 nan 8.280 nan 0.000 0.484 259 I N 0.196 121.018 120.570 0.419 0.000 2.068 259 I HA -0.447 3.723 4.170 0.000 0.000 0.238 259 I C 2.496 178.668 176.117 0.092 0.000 1.046 259 I CA 2.286 63.743 61.300 0.262 0.000 1.306 259 I CB -0.838 37.250 38.000 0.147 0.000 1.023 259 I HN 0.357 nan 8.210 nan 0.000 0.399 260 Q N 0.257 120.093 119.800 0.060 0.000 2.508 260 Q HA -0.163 4.177 4.340 0.000 0.000 0.214 260 Q C 2.102 178.096 176.000 -0.010 0.000 0.979 260 Q CA 1.498 57.314 55.803 0.022 0.000 0.911 260 Q CB 0.064 28.815 28.738 0.022 0.000 0.969 260 Q HN 0.623 nan 8.270 nan 0.000 0.504 261 S N -1.017 114.658 115.700 -0.043 0.000 2.497 261 S HA 0.054 4.524 4.470 0.000 0.000 0.221 261 S C 0.624 175.149 174.600 -0.125 0.000 1.037 261 S CA -0.361 57.788 58.200 -0.085 0.000 0.920 261 S CB -0.134 63.005 63.200 -0.101 0.000 0.800 261 S HN 0.252 nan 8.310 nan 0.000 0.505 262 L N 1.237 122.356 121.223 -0.174 0.000 2.475 262 L HA 0.542 4.883 4.340 0.000 0.000 0.253 262 L C 0.528 177.354 176.870 -0.074 0.000 1.198 262 L CA -0.435 54.304 54.840 -0.170 0.000 0.814 262 L CB -1.381 40.537 42.059 -0.234 0.000 1.134 262 L HN -0.003 nan 8.230 nan 0.000 0.478 263 T N 0.861 115.380 114.554 -0.058 0.000 2.831 263 T HA 0.027 4.377 4.350 0.000 0.000 0.291 263 T C 0.247 174.942 174.700 -0.009 0.000 0.981 263 T CA 0.087 62.170 62.100 -0.028 0.000 1.174 263 T CB -0.434 68.421 68.868 -0.022 0.000 0.929 263 T HN 0.669 nan 8.240 nan 0.000 0.532 264 Q N 4.759 124.557 119.800 -0.003 0.000 2.255 264 Q HA 0.206 4.546 4.340 0.000 0.000 0.280 264 Q C 0.003 176.012 176.000 0.015 0.000 1.068 264 Q CA 0.401 56.210 55.803 0.009 0.000 0.911 264 Q CB 0.497 29.240 28.738 0.009 0.000 1.157 264 Q HN 0.585 nan 8.270 nan 0.000 0.380 265 M N 4.778 124.393 119.600 0.025 0.000 2.364 265 M HA 0.483 4.963 4.480 0.000 0.000 0.334 265 M C -2.354 173.971 176.300 0.040 0.000 1.107 265 M CA -2.155 53.163 55.300 0.031 0.000 0.988 265 M CB 1.706 34.328 32.600 0.036 0.000 1.673 265 M HN 0.362 nan 8.290 nan 0.000 0.441 266 P HA 0.286 nan 4.420 nan 0.000 0.279 266 P C -1.167 176.176 177.300 0.071 0.000 1.252 266 P CA -0.627 62.502 63.100 0.048 0.000 0.811 266 P CB 0.960 32.683 31.700 0.040 0.000 1.035 267 K N 1.841 122.290 120.400 0.081 0.000 2.326 267 K HA 0.236 4.556 4.320 0.000 0.000 0.275 267 K C 0.150 176.830 176.600 0.133 0.000 1.018 267 K CA -0.091 56.270 56.287 0.123 0.000 0.962 267 K CB 0.131 32.692 32.500 0.102 0.000 0.953 267 K HN 0.381 nan 8.250 nan 0.000 0.475 268 M N 2.463 122.182 119.600 0.200 0.000 2.368 268 M HA 0.141 4.621 4.480 0.000 0.000 0.311 268 M C 0.334 176.789 176.300 0.257 0.000 1.168 268 M CA -0.687 54.720 55.300 0.178 0.000 1.044 268 M CB 1.062 33.736 32.600 0.124 0.000 1.506 268 M HN 0.616 nan 8.290 nan 0.000 0.475 269 N N 1.083 119.892 118.700 0.181 0.000 2.439 269 N HA 0.081 4.821 4.740 0.000 0.000 0.243 269 N C 0.195 175.886 175.510 0.300 0.000 1.088 269 N CA 0.045 53.213 53.050 0.197 0.000 0.940 269 N CB 0.476 39.025 38.487 0.103 0.000 1.180 269 N HN 0.451 nan 8.380 nan 0.000 0.505 270 F N 2.310 122.310 119.950 0.084 0.000 2.120 270 F HA -0.198 4.329 4.527 0.000 0.000 0.300 270 F C 2.414 178.330 175.800 0.192 0.000 1.095 270 F CA 0.966 59.083 58.000 0.194 0.000 1.249 270 F CB -0.999 38.161 39.000 0.266 0.000 0.995 270 F HN 0.586 nan 8.300 nan 0.000 0.480 271 A N -0.078 122.926 122.820 0.306 0.000 2.032 271 A HA -0.222 4.098 4.320 0.000 0.000 0.221 271 A C 2.107 179.756 177.584 0.107 0.000 1.165 271 A CA 2.004 54.148 52.037 0.179 0.000 0.645 271 A CB -0.652 18.415 19.000 0.112 0.000 0.807 271 A HN 0.383 nan 8.150 nan 0.000 0.453 272 N N -0.533 118.212 118.700 0.074 0.000 2.368 272 N HA -0.016 4.724 4.740 0.000 0.000 0.176 272 N C 1.571 177.030 175.510 -0.085 0.000 1.021 272 N CA 1.315 54.367 53.050 0.003 0.000 0.888 272 N CB -0.093 38.396 38.487 0.004 0.000 0.995 272 N HN 0.287 nan 8.380 nan 0.000 0.437 273 V N 0.058 119.863 119.914 -0.182 0.000 2.488 273 V HA -0.013 4.107 4.120 0.000 0.000 0.246 273 V C 0.365 176.090 176.094 -0.616 0.000 1.046 273 V CA 1.036 63.045 62.300 -0.485 0.000 1.053 273 V CB -0.386 30.982 31.823 -0.759 0.000 0.679 273 V HN 0.071 nan 8.190 nan 0.000 0.458 274 F N 1.434 121.326 119.950 -0.097 0.000 2.732 274 F HA 0.456 4.983 4.527 -0.000 0.000 0.312 274 F C 0.613 176.381 175.800 -0.054 0.000 1.240 274 F CA -1.158 56.784 58.000 -0.095 0.000 1.211 274 F CB -0.631 38.304 39.000 -0.109 0.000 1.331 274 F HN 0.025 nan 8.300 nan 0.000 0.537 275 I N -0.765 119.831 120.570 0.043 0.000 2.752 275 I HA 0.343 4.513 4.170 0.000 0.000 0.289 275 I C 1.330 177.471 176.117 0.040 0.000 1.197 275 I CA 0.388 61.708 61.300 0.034 0.000 1.432 275 I CB -0.087 37.912 38.000 -0.002 0.000 1.359 275 I HN 0.591 nan 8.210 nan 0.000 0.571 276 G N 3.381 112.204 108.800 0.038 0.000 2.184 276 G HA2 -0.214 3.746 3.960 0.000 0.000 0.264 276 G HA3 -0.214 3.746 3.960 0.000 0.000 0.264 276 G C 0.362 175.284 174.900 0.035 0.000 0.975 276 G CA 0.098 45.217 45.100 0.031 0.000 0.642 276 G HN 1.297 nan 8.290 nan 0.000 0.536 277 A N -0.241 122.607 122.820 0.046 0.000 2.351 277 A HA 0.626 4.946 4.320 0.000 0.000 0.257 277 A C 0.522 178.114 177.584 0.013 0.000 1.087 277 A CA 0.417 52.470 52.037 0.027 0.000 0.798 277 A CB 0.156 19.167 19.000 0.018 0.000 1.033 277 A HN 0.935 nan 8.150 nan 0.000 0.488 278 N N 1.989 120.695 118.700 0.010 0.000 2.365 278 N HA 0.022 4.762 4.740 0.000 0.000 0.265 278 N C -1.429 174.064 175.510 -0.029 0.000 1.288 278 N CA -1.022 52.043 53.050 0.025 0.000 0.869 278 N CB 0.741 39.289 38.487 0.102 0.000 1.071 278 N HN 0.318 nan 8.380 nan 0.000 0.480 279 P HA -0.188 nan 4.420 nan 0.000 0.219 279 P C 1.324 178.607 177.300 -0.029 0.000 1.146 279 P CA 1.071 64.168 63.100 -0.004 0.000 0.808 279 P CB 0.190 31.902 31.700 0.021 0.000 0.779 280 L N -0.773 120.450 121.223 -0.001 0.000 2.083 280 L HA -0.164 4.176 4.340 0.000 0.000 0.209 280 L C 2.600 179.321 176.870 -0.249 0.000 1.083 280 L CA 1.587 56.456 54.840 0.048 0.000 0.752 280 L CB -0.999 41.186 42.059 0.211 0.000 0.899 280 L HN -0.021 nan 8.230 nan 0.000 0.433 281 A N -0.531 121.956 122.820 -0.554 0.000 1.898 281 A HA -0.139 4.182 4.320 0.000 0.000 0.216 281 A C 2.298 179.543 177.584 -0.566 0.000 1.181 281 A CA 1.517 52.943 52.037 -1.018 0.000 0.620 281 A CB -0.727 17.775 19.000 -0.830 0.000 0.819 281 A HN 0.188 nan 8.150 nan 0.000 0.442 282 V N 0.475 120.204 119.914 -0.310 0.000 2.343 282 V HA -0.282 3.838 4.120 0.000 0.000 0.247 282 V C 2.286 178.322 176.094 -0.097 0.000 1.051 282 V CA 2.559 64.765 62.300 -0.156 0.000 1.036 282 V CB -0.779 31.047 31.823 0.005 0.000 0.654 282 V HN 0.781 nan 8.190 nan 0.000 0.451 283 D N -0.649 119.695 120.400 -0.093 0.000 2.144 283 D HA -0.182 4.458 4.640 0.000 0.000 0.200 283 D C 1.966 178.205 176.300 -0.103 0.000 0.978 283 D CA 1.028 55.011 54.000 -0.029 0.000 0.833 283 D CB -0.014 40.847 40.800 0.102 0.000 0.961 283 D HN 0.299 nan 8.370 nan 0.000 0.470 284 L N -0.047 120.972 121.223 -0.342 0.000 2.027 284 L HA -0.025 4.315 4.340 0.000 0.000 0.206 284 L C 1.878 178.599 176.870 -0.249 0.000 1.074 284 L CA 1.250 55.787 54.840 -0.504 0.000 0.745 284 L CB -0.697 40.866 42.059 -0.826 0.000 0.898 284 L HN 0.133 nan 8.230 nan 0.000 0.433 285 L N -0.090 120.986 121.223 -0.245 0.000 2.127 285 L HA -0.195 4.145 4.340 0.000 0.000 0.211 285 L C 2.594 179.508 176.870 0.074 0.000 1.089 285 L CA 1.550 56.318 54.840 -0.121 0.000 0.757 285 L CB -1.144 40.761 42.059 -0.256 0.000 0.899 285 L HN 0.413 nan 8.230 nan 0.000 0.434 286 E N -0.610 119.557 120.200 -0.054 0.000 2.106 286 E HA -0.199 4.151 4.350 0.000 0.000 0.192 286 E C 1.961 178.471 176.600 -0.150 0.000 0.984 286 E CA 0.775 56.978 56.400 -0.328 0.000 0.806 286 E CB 0.114 29.594 29.700 -0.366 0.000 0.750 286 E HN 0.280 nan 8.360 nan 0.000 0.458 287 K N -0.077 120.283 120.400 -0.066 0.000 2.365 287 K HA 0.049 4.369 4.320 0.000 0.000 0.199 287 K C 1.881 178.506 176.600 0.042 0.000 1.045 287 K CA 0.760 57.047 56.287 -0.000 0.000 0.962 287 K CB -0.057 32.463 32.500 0.033 0.000 0.759 287 K HN 0.180 nan 8.250 nan 0.000 0.469 288 M N -0.971 118.648 119.600 0.031 0.000 2.545 288 M HA 0.088 4.568 4.480 0.000 0.000 0.264 288 M C 0.009 176.366 176.300 0.094 0.000 1.155 288 M CA 0.345 55.681 55.300 0.060 0.000 1.162 288 M CB 0.237 32.834 32.600 -0.004 0.000 1.330 288 M HN -0.145 nan 8.290 nan 0.000 0.479 289 L N 2.033 123.296 121.223 0.067 0.000 2.998 289 L HA 0.211 4.552 4.340 0.000 0.000 0.234 289 L C 0.032 177.138 176.870 0.392 0.000 1.350 289 L CA -0.222 54.659 54.840 0.068 0.000 1.202 289 L CB -0.983 41.135 42.059 0.099 0.000 1.583 289 L HN -0.004 nan 8.230 nan 0.000 0.456 290 V N -1.919 118.227 119.914 0.387 0.000 2.532 290 V HA 0.300 4.420 4.120 0.000 0.000 0.295 290 V C 1.305 177.608 176.094 0.348 0.000 1.041 290 V CA -0.521 61.963 62.300 0.305 0.000 0.926 290 V CB 2.017 33.932 31.823 0.153 0.000 0.992 290 V HN 0.296 nan 8.190 nan 0.000 0.457 291 L N 1.769 123.124 121.223 0.220 0.000 2.093 291 L HA 0.038 4.378 4.340 0.000 0.000 0.208 291 L C 1.197 178.080 176.870 0.021 0.000 1.085 291 L CA 1.479 56.355 54.840 0.060 0.000 0.755 291 L CB -0.237 41.840 42.059 0.031 0.000 0.904 291 L HN 0.905 nan 8.230 nan 0.000 0.435 292 D N -0.108 120.329 120.400 0.061 0.000 2.344 292 D HA -0.030 4.610 4.640 0.000 0.000 0.253 292 D C 1.367 177.707 176.300 0.067 0.000 1.255 292 D CA 0.168 54.198 54.000 0.051 0.000 0.894 292 D CB 1.193 42.024 40.800 0.051 0.000 1.067 292 D HN 0.108 nan 8.370 nan 0.000 0.492 293 S N 2.530 118.263 115.700 0.055 0.000 2.493 293 S HA -0.164 4.306 4.470 0.000 0.000 0.243 293 S C 1.005 175.639 174.600 0.057 0.000 0.991 293 S CA 0.675 58.915 58.200 0.068 0.000 0.957 293 S CB 0.128 63.368 63.200 0.066 0.000 0.756 293 S HN 0.441 nan 8.310 nan 0.000 0.521 294 D N 0.709 121.137 120.400 0.046 0.000 2.348 294 D HA 0.154 4.794 4.640 0.000 0.000 0.211 294 D C 1.271 177.597 176.300 0.043 0.000 0.998 294 D CA 0.492 54.512 54.000 0.034 0.000 0.873 294 D CB 0.142 40.958 40.800 0.026 0.000 0.925 294 D HN 0.273 nan 8.370 nan 0.000 0.524 295 K N 0.197 120.630 120.400 0.056 0.000 2.354 295 K HA 0.156 4.476 4.320 0.000 0.000 0.194 295 K C 0.740 177.384 176.600 0.074 0.000 1.038 295 K CA -0.192 56.130 56.287 0.058 0.000 1.052 295 K CB 0.420 32.952 32.500 0.054 0.000 0.861 295 K HN -0.047 nan 8.250 nan 0.000 0.535 296 R N 0.991 121.548 120.500 0.095 0.000 2.679 296 R HA 0.120 4.460 4.340 0.000 0.000 0.268 296 R C 0.039 176.398 176.300 0.099 0.000 1.044 296 R CA -0.036 56.136 56.100 0.120 0.000 1.105 296 R CB 0.229 30.625 30.300 0.159 0.000 0.989 296 R HN 0.103 nan 8.270 nan 0.000 0.447 297 I N 2.595 123.226 120.570 0.101 0.000 2.779 297 I HA 0.009 4.180 4.170 0.000 0.000 0.285 297 I C 0.583 176.763 176.117 0.104 0.000 1.134 297 I CA 0.181 61.539 61.300 0.097 0.000 1.398 297 I CB 1.022 39.083 38.000 0.101 0.000 1.404 297 I HN 0.797 nan 8.210 nan 0.000 0.587 298 T N 3.367 117.980 114.554 0.097 0.000 2.862 298 T HA 0.452 4.802 4.350 0.000 0.000 0.276 298 T C 0.976 175.742 174.700 0.110 0.000 0.974 298 T CA -0.142 62.022 62.100 0.106 0.000 0.966 298 T CB 1.566 70.488 68.868 0.089 0.000 1.072 298 T HN 0.689 nan 8.240 nan 0.000 0.538 299 A N 0.694 123.589 122.820 0.126 0.000 1.898 299 A HA 0.236 4.556 4.320 0.000 0.000 0.216 299 A C 2.624 180.225 177.584 0.029 0.000 1.181 299 A CA 1.709 53.781 52.037 0.057 0.000 0.620 299 A CB -1.554 17.454 19.000 0.013 0.000 0.819 299 A HN 1.214 nan 8.150 nan 0.000 0.442 300 A N -0.611 122.241 122.820 0.054 0.000 1.877 300 A HA -0.203 4.117 4.320 0.000 0.000 0.216 300 A C 2.134 179.756 177.584 0.063 0.000 1.186 300 A CA 1.689 53.758 52.037 0.054 0.000 0.620 300 A CB -0.588 18.451 19.000 0.065 0.000 0.822 300 A HN 0.643 nan 8.150 nan 0.000 0.443 301 Q N -0.615 119.230 119.800 0.076 0.000 2.079 301 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 301 Q C 2.413 178.484 176.000 0.118 0.000 0.974 301 Q CA 1.307 57.162 55.803 0.087 0.000 0.840 301 Q CB -0.410 28.382 28.738 0.090 0.000 0.898 301 Q HN 0.669 nan 8.270 nan 0.000 0.430 302 A N 1.018 123.917 122.820 0.132 0.000 1.940 302 A HA -0.178 4.142 4.320 0.000 0.000 0.219 302 A C 2.047 179.787 177.584 0.260 0.000 1.176 302 A CA 1.147 53.312 52.037 0.213 0.000 0.631 302 A CB -0.745 18.356 19.000 0.169 0.000 0.814 302 A HN 0.322 nan 8.150 nan 0.000 0.446 303 L N -1.157 120.104 121.223 0.064 0.000 2.261 303 L HA -0.182 4.158 4.340 0.000 0.000 0.216 303 L C 2.598 179.374 176.870 -0.157 0.000 1.114 303 L CA 0.900 55.723 54.840 -0.029 0.000 0.777 303 L CB -0.242 41.802 42.059 -0.025 0.000 0.910 303 L HN 0.458 nan 8.230 nan 0.000 0.440 304 A N -2.572 120.161 122.820 -0.144 0.000 2.308 304 A HA -0.019 4.301 4.320 0.000 0.000 0.217 304 A C 0.801 178.394 177.584 0.014 0.000 1.216 304 A CA -0.232 51.624 52.037 -0.301 0.000 0.864 304 A CB -0.454 18.488 19.000 -0.097 0.000 0.902 304 A HN 0.286 nan 8.150 nan 0.000 0.499 305 H N 0.541 119.691 119.070 0.133 0.000 2.803 305 H HA 0.308 4.865 4.556 0.000 0.000 0.330 305 H C 1.455 176.868 175.328 0.142 0.000 1.057 305 H CA 0.422 56.565 56.048 0.158 0.000 1.458 305 H CB 1.192 31.079 29.762 0.209 0.000 1.470 305 H HN 0.199 nan 8.280 nan 0.000 0.560 306 A N 5.474 128.216 122.820 -0.132 0.000 2.009 306 A HA -0.309 4.011 4.320 0.000 0.000 0.222 306 A C 1.951 179.620 177.584 0.141 0.000 1.175 306 A CA 1.766 53.801 52.037 -0.004 0.000 0.651 306 A CB -1.097 17.840 19.000 -0.106 0.000 0.815 306 A HN 0.880 nan 8.150 nan 0.000 0.459 307 Y N -0.606 119.798 120.300 0.173 0.000 2.365 307 Y HA -0.179 4.371 4.550 0.000 0.000 0.287 307 Y C 0.899 176.615 175.900 -0.307 0.000 1.162 307 Y CA 1.309 59.313 58.100 -0.159 0.000 1.260 307 Y CB -0.358 37.820 38.460 -0.471 0.000 0.976 307 Y HN 0.311 nan 8.280 nan 0.000 0.548 308 F N -1.124 118.907 119.950 0.135 0.000 2.647 308 F HA 0.416 4.943 4.527 -0.000 0.000 0.300 308 F C 1.981 177.800 175.800 0.031 0.000 1.106 308 F CA 0.063 58.091 58.000 0.047 0.000 1.313 308 F CB -0.870 38.235 39.000 0.175 0.000 1.007 308 F HN 0.047 nan 8.300 nan 0.000 0.536 309 A N 0.563 123.455 122.820 0.120 0.000 1.940 309 A HA -0.338 3.982 4.320 0.000 0.000 0.221 309 A C 2.279 179.844 177.584 -0.032 0.000 1.190 309 A CA 2.719 54.796 52.037 0.067 0.000 0.647 309 A CB -1.094 17.917 19.000 0.017 0.000 0.821 309 A HN 0.453 nan 8.150 nan 0.000 0.457 310 Q N -2.538 117.166 119.800 -0.159 0.000 2.369 310 Q HA -0.008 4.332 4.340 0.000 0.000 0.206 310 Q C 1.676 177.270 176.000 -0.677 0.000 0.963 310 Q CA 1.628 57.173 55.803 -0.430 0.000 0.894 310 Q CB -0.813 27.572 28.738 -0.587 0.000 0.965 310 Q HN 0.935 nan 8.270 nan 0.000 0.475 311 Y N -2.142 118.042 120.300 -0.194 0.000 2.512 311 Y HA 0.234 4.784 4.550 0.000 0.000 0.268 311 Y C 1.000 176.661 175.900 -0.399 0.000 1.102 311 Y CA -0.833 57.022 58.100 -0.410 0.000 1.261 311 Y CB 0.139 38.098 38.460 -0.834 0.000 1.250 311 Y HN 0.541 nan 8.280 nan 0.000 0.506 312 H N 2.042 121.001 119.070 -0.186 0.000 3.064 312 H HA 0.202 4.758 4.556 0.000 0.000 0.329 312 H C -0.871 174.506 175.328 0.081 0.000 1.020 312 H CA 0.367 56.451 56.048 0.060 0.000 1.402 312 H CB 0.355 30.214 29.762 0.161 0.000 1.379 312 H HN 0.138 nan 8.280 nan 0.000 0.594 313 D N 5.760 126.019 120.400 -0.235 0.000 2.319 313 D HA 0.179 4.819 4.640 0.000 0.000 0.237 313 D C -2.264 173.906 176.300 -0.216 0.000 1.353 313 D CA -1.768 52.063 54.000 -0.282 0.000 0.992 313 D CB 1.259 42.024 40.800 -0.059 0.000 1.368 313 D HN 0.293 nan 8.370 nan 0.000 0.564 314 P HA -0.096 nan 4.420 nan 0.000 0.217 314 P C 0.281 177.590 177.300 0.014 0.000 1.148 314 P CA 1.131 64.207 63.100 -0.040 0.000 0.834 314 P CB 0.346 32.037 31.700 -0.015 0.000 0.783 315 D N -2.061 118.329 120.400 -0.016 0.000 2.349 315 D HA -0.044 4.597 4.640 0.000 0.000 0.224 315 D C 0.441 176.755 176.300 0.024 0.000 1.029 315 D CA 0.754 54.759 54.000 0.009 0.000 0.879 315 D CB -0.301 40.497 40.800 -0.003 0.000 0.906 315 D HN 0.114 nan 8.370 nan 0.000 0.528 316 D N 0.374 120.796 120.400 0.037 0.000 2.952 316 D HA 0.104 4.744 4.640 0.000 0.000 0.373 316 D C -0.774 175.578 176.300 0.088 0.000 1.360 316 D CA -0.183 53.846 54.000 0.049 0.000 0.788 316 D CB -0.117 40.709 40.800 0.042 0.000 1.192 316 D HN -0.041 nan 8.370 nan 0.000 0.462 317 E N 1.388 121.652 120.200 0.107 0.000 3.909 317 E HA 0.192 4.542 4.350 0.000 0.000 0.236 317 E C -2.432 174.259 176.600 0.152 0.000 1.222 317 E CA -1.432 55.053 56.400 0.141 0.000 1.205 317 E CB 1.372 31.168 29.700 0.160 0.000 1.249 317 E HN 0.228 nan 8.360 nan 0.000 0.411 318 P HA -0.042 nan 4.420 nan 0.000 0.267 318 P C 0.245 177.705 177.300 0.266 0.000 1.200 318 P CA -0.032 63.192 63.100 0.206 0.000 0.772 318 P CB 0.953 32.779 31.700 0.209 0.000 0.855 319 V N -0.376 119.642 119.914 0.173 0.000 3.262 319 V HA 0.832 4.952 4.120 0.000 0.000 0.313 319 V C 0.077 176.184 176.094 0.021 0.000 1.070 319 V CA -1.059 61.282 62.300 0.068 0.000 1.049 319 V CB 0.720 32.557 31.823 0.024 0.000 1.157 319 V HN 0.731 nan 8.190 nan 0.000 0.454 320 A N 0.651 123.278 122.820 -0.322 0.000 2.306 320 A HA 0.630 4.950 4.320 0.000 0.000 0.330 320 A C -0.179 177.345 177.584 -0.101 0.000 1.146 320 A CA -0.636 51.106 52.037 -0.491 0.000 0.827 320 A CB 0.320 18.582 19.000 -1.229 0.000 1.178 320 A HN 0.957 nan 8.150 nan 0.000 0.490 321 D N 1.272 121.680 120.400 0.013 0.000 2.364 321 D HA 0.277 4.918 4.640 0.000 0.000 0.236 321 D C -2.207 174.231 176.300 0.230 0.000 1.221 321 D CA -0.240 53.837 54.000 0.128 0.000 0.891 321 D CB -0.064 40.832 40.800 0.160 0.000 1.190 321 D HN 0.229 nan 8.370 nan 0.000 0.449 322 P HA 0.085 nan 4.420 nan 0.000 0.272 322 P C -0.971 176.406 177.300 0.129 0.000 1.223 322 P CA -0.015 63.156 63.100 0.119 0.000 0.784 322 P CB 0.266 32.007 31.700 0.069 0.000 0.923 323 Y N 1.488 121.686 120.300 -0.170 0.000 2.331 323 Y HA 0.321 4.871 4.550 -0.000 0.000 0.334 323 Y C -0.528 175.296 175.900 -0.126 0.000 0.960 323 Y CA -1.274 56.616 58.100 -0.349 0.000 1.130 323 Y CB 0.940 39.003 38.460 -0.661 0.000 1.164 323 Y HN 0.232 nan 8.280 nan 0.000 0.458 324 D N 4.766 124.864 120.400 -0.505 0.000 2.359 324 D HA 0.047 4.687 4.640 0.000 0.000 0.250 324 D C 0.196 176.160 176.300 -0.561 0.000 1.264 324 D CA 0.553 54.327 54.000 -0.378 0.000 0.911 324 D CB 0.871 41.583 40.800 -0.147 0.000 1.056 324 D HN 0.837 nan 8.370 nan 0.000 0.499 325 Q N 1.809 121.351 119.800 -0.431 0.000 2.220 325 Q HA 0.018 4.359 4.340 0.000 0.000 0.205 325 Q C 1.458 177.257 176.000 -0.336 0.000 0.865 325 Q CA -0.084 55.481 55.803 -0.396 0.000 0.960 325 Q CB 0.316 28.921 28.738 -0.221 0.000 1.097 325 Q HN 0.539 nan 8.270 nan 0.000 0.493 326 S N -0.167 115.449 115.700 -0.141 0.000 2.399 326 S HA -0.213 4.257 4.470 0.000 0.000 0.231 326 S C 1.630 176.222 174.600 -0.013 0.000 1.022 326 S CA 1.015 59.175 58.200 -0.065 0.000 0.983 326 S CB -0.776 62.425 63.200 0.001 0.000 0.803 326 S HN 0.629 nan 8.310 nan 0.000 0.480 327 F N 2.520 122.539 119.950 0.116 0.000 2.154 327 F HA -0.011 4.516 4.527 -0.000 0.000 0.301 327 F C 2.092 178.054 175.800 0.270 0.000 1.087 327 F CA 1.339 59.496 58.000 0.262 0.000 1.274 327 F CB -0.938 38.341 39.000 0.465 0.000 1.009 327 F HN 0.031 nan 8.300 nan 0.000 0.485 328 E N 0.768 120.491 120.200 -0.795 0.000 2.187 328 E HA -0.207 4.143 4.350 0.000 0.000 0.199 328 E C 2.322 178.846 176.600 -0.125 0.000 1.004 328 E CA 1.526 57.607 56.400 -0.532 0.000 0.813 328 E CB -0.602 28.774 29.700 -0.540 0.000 0.736 328 E HN 0.542 nan 8.360 nan 0.000 0.468 329 S N -0.169 115.494 115.700 -0.062 0.000 2.496 329 S HA 0.028 4.498 4.470 0.000 0.000 0.224 329 S C 0.718 175.359 174.600 0.069 0.000 0.996 329 S CA 0.028 58.227 58.200 -0.002 0.000 0.927 329 S CB 0.234 63.425 63.200 -0.015 0.000 0.774 329 S HN 0.161 nan 8.310 nan 0.000 0.524 330 R N 2.056 122.651 120.500 0.158 0.000 2.594 330 R HA 0.205 4.545 4.340 0.000 0.000 0.272 330 R C -1.089 175.349 176.300 0.230 0.000 1.074 330 R CA 0.184 56.381 56.100 0.161 0.000 1.105 330 R CB 0.172 30.547 30.300 0.125 0.000 1.008 330 R HN 0.109 nan 8.270 nan 0.000 0.472 331 D N 3.379 123.838 120.400 0.098 0.000 2.438 331 D HA 0.285 4.925 4.640 0.000 0.000 0.257 331 D C -0.180 176.110 176.300 -0.018 0.000 1.148 331 D CA -0.195 53.871 54.000 0.111 0.000 0.902 331 D CB 0.979 41.817 40.800 0.062 0.000 1.062 331 D HN 0.219 nan 8.370 nan 0.000 0.518 332 L N 0.517 121.677 121.223 -0.105 0.000 2.298 332 L HA 0.504 4.844 4.340 0.000 0.000 0.268 332 L C -0.114 176.629 176.870 -0.211 0.000 1.010 332 L CA -1.259 53.346 54.840 -0.391 0.000 0.812 332 L CB 0.929 42.343 42.059 -1.076 0.000 1.331 332 L HN -0.026 nan 8.230 nan 0.000 0.450 333 L N 0.690 121.780 121.223 -0.221 0.000 2.418 333 L HA 0.224 4.564 4.340 0.000 0.000 0.265 333 L C 1.236 178.098 176.870 -0.013 0.000 1.143 333 L CA 0.429 55.224 54.840 -0.076 0.000 0.809 333 L CB 0.665 42.675 42.059 -0.083 0.000 1.124 333 L HN 0.477 nan 8.230 nan 0.000 0.456 334 I N 0.789 121.421 120.570 0.104 0.000 2.113 334 I HA -0.357 3.813 4.170 0.000 0.000 0.242 334 I C 1.412 177.593 176.117 0.107 0.000 1.064 334 I CA 1.477 62.891 61.300 0.189 0.000 1.320 334 I CB -0.136 37.943 38.000 0.132 0.000 1.028 334 I HN 0.702 nan 8.210 nan 0.000 0.406 335 D N 0.477 120.875 120.400 -0.003 0.000 2.218 335 D HA -0.158 4.482 4.640 0.000 0.000 0.204 335 D C 2.075 178.327 176.300 -0.081 0.000 0.976 335 D CA 1.062 55.024 54.000 -0.064 0.000 0.853 335 D CB -0.119 40.636 40.800 -0.076 0.000 0.939 335 D HN 0.489 nan 8.370 nan 0.000 0.481 336 E N -0.829 119.294 120.200 -0.130 0.000 2.158 336 E HA -0.101 4.249 4.350 0.000 0.000 0.191 336 E C 1.953 178.425 176.600 -0.214 0.000 0.982 336 E CA 0.410 56.674 56.400 -0.227 0.000 0.823 336 E CB -0.036 29.444 29.700 -0.367 0.000 0.766 336 E HN 0.422 nan 8.360 nan 0.000 0.468 337 W N 1.580 122.830 121.300 -0.084 0.000 2.418 337 W HA -0.074 4.587 4.660 0.000 0.000 0.292 337 W C 2.455 178.968 176.519 -0.010 0.000 1.213 337 W CA 0.469 57.757 57.345 -0.096 0.000 1.283 337 W CB 0.149 29.621 29.460 0.021 0.000 1.119 337 W HN -0.027 nan 8.180 nan 0.000 0.542 338 K N 0.533 121.036 120.400 0.171 0.000 2.009 338 K HA -0.247 4.074 4.320 0.000 0.000 0.210 338 K C 2.348 179.022 176.600 0.124 0.000 1.049 338 K CA 1.950 58.177 56.287 -0.101 0.000 0.929 338 K CB -0.640 31.548 32.500 -0.520 0.000 0.714 338 K HN 0.000 nan 8.250 nan 0.000 0.440 339 S N 0.591 116.325 115.700 0.057 0.000 2.383 339 S HA -0.138 4.332 4.470 0.000 0.000 0.229 339 S C 2.003 176.702 174.600 0.165 0.000 1.030 339 S CA 1.254 59.511 58.200 0.094 0.000 1.002 339 S CB -0.321 62.877 63.200 -0.003 0.000 0.829 339 S HN 0.394 nan 8.310 nan 0.000 0.467 340 L N 0.608 121.895 121.223 0.106 0.000 2.093 340 L HA -0.069 4.271 4.340 0.000 0.000 0.208 340 L C 2.872 179.966 176.870 0.374 0.000 1.085 340 L CA 1.630 56.535 54.840 0.108 0.000 0.755 340 L CB -1.001 40.897 42.059 -0.268 0.000 0.904 340 L HN 0.366 nan 8.230 nan 0.000 0.435 341 T N -1.487 113.360 114.554 0.490 0.000 2.737 341 T HA -0.234 4.117 4.350 0.000 0.000 0.265 341 T C 1.706 176.653 174.700 0.413 0.000 1.038 341 T CA 1.220 63.678 62.100 0.597 0.000 1.144 341 T CB -0.374 68.950 68.868 0.760 0.000 0.866 341 T HN 0.230 nan 8.240 nan 0.000 0.434 342 Y N 2.428 122.860 120.300 0.220 0.000 2.128 342 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 342 Y C 2.116 177.975 175.900 -0.068 0.000 1.154 342 Y CA 1.510 59.496 58.100 -0.191 0.000 1.149 342 Y CB -0.511 37.818 38.460 -0.219 0.000 0.976 342 Y HN 0.150 nan 8.280 nan 0.000 0.505 343 D N -0.159 120.299 120.400 0.096 0.000 2.149 343 D HA -0.168 4.472 4.640 0.000 0.000 0.198 343 D C 2.028 178.348 176.300 0.034 0.000 0.990 343 D CA 1.486 55.515 54.000 0.048 0.000 0.839 343 D CB -0.146 40.723 40.800 0.116 0.000 0.948 343 D HN 0.458 nan 8.370 nan 0.000 0.460 344 E N 0.217 120.480 120.200 0.105 0.000 2.107 344 E HA -0.059 4.291 4.350 0.000 0.000 0.191 344 E C 2.426 179.066 176.600 0.067 0.000 0.982 344 E CA 0.192 56.657 56.400 0.108 0.000 0.809 344 E CB -0.102 29.674 29.700 0.128 0.000 0.756 344 E HN 0.173 nan 8.360 nan 0.000 0.459 345 V N 1.971 121.873 119.914 -0.019 0.000 2.307 345 V HA -0.226 3.894 4.120 0.000 0.000 0.245 345 V C 2.414 178.472 176.094 -0.059 0.000 1.045 345 V CA 1.114 63.375 62.300 -0.065 0.000 1.024 345 V CB -0.367 31.337 31.823 -0.199 0.000 0.651 345 V HN 0.198 nan 8.190 nan 0.000 0.449 346 I N 1.398 121.844 120.570 -0.207 0.000 2.127 346 I HA -0.199 3.971 4.170 0.000 0.000 0.241 346 I C 2.517 178.624 176.117 -0.016 0.000 1.075 346 I CA 2.389 63.587 61.300 -0.169 0.000 1.334 346 I CB -1.389 36.447 38.000 -0.273 0.000 1.040 346 I HN 0.551 nan 8.210 nan 0.000 0.405 347 S N 0.327 116.037 115.700 0.018 0.000 2.660 347 S HA -0.071 4.399 4.470 0.000 0.000 0.223 347 S C 0.687 175.336 174.600 0.082 0.000 0.963 347 S CA -0.405 57.821 58.200 0.044 0.000 0.932 347 S CB -1.170 62.059 63.200 0.048 0.000 0.775 347 S HN 0.235 nan 8.310 nan 0.000 0.531 348 F N 2.578 122.525 119.950 -0.005 0.000 2.578 348 F HA 0.385 4.912 4.527 0.001 0.000 0.376 348 F C -0.299 175.513 175.800 0.020 0.000 1.085 348 F CA -0.445 57.564 58.000 0.015 0.000 1.260 348 F CB 0.612 39.626 39.000 0.023 0.000 1.095 348 F HN -0.062 nan 8.300 nan 0.000 0.573 349 V N 8.794 128.145 119.914 -0.938 0.000 2.376 349 V HA 0.299 4.420 4.120 0.000 0.000 0.287 349 V C -1.901 173.541 176.094 -1.086 0.000 1.015 349 V CA -1.660 60.189 62.300 -0.751 0.000 0.834 349 V CB 1.222 32.843 31.823 -0.336 0.000 1.001 349 V HN 0.700 nan 8.190 nan 0.000 0.428 350 P HA 0.170 nan 4.420 nan 0.000 0.268 350 P C -2.060 175.113 177.300 -0.211 0.000 1.208 350 P CA -0.730 62.135 63.100 -0.392 0.000 0.777 350 P CB 0.094 31.760 31.700 -0.057 0.000 0.875 351 P HA -0.182 nan 4.420 nan 0.000 0.236 351 P C -1.571 175.708 177.300 -0.036 0.000 0.829 351 P CA 1.648 64.731 63.100 -0.027 0.000 1.112 351 P CB -2.325 29.384 31.700 0.015 0.000 0.704 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 352 P CB 0.000 31.695 31.700 -0.009 0.000 0.726