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 2i3s_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIVQIEQAP KDYISDIKII PSKSLLLITS WDGSLTVYKF DIQAKNVDLL DATA SEQUENCE QSLRYKHPLL CCNFIDNTDL QIYVGTVQGE ILKVDLIGSP SFQALTNNEA DATA SEQUENCE NLGICRICKY GDDKLIAASW DGLIEVIDPR NYGDGVIAVK NLNSNNTKVK DATA SEQUENCE NKIFTMDTNS SRLIVGMNNS QVQWFRLPLC EDDNGTIEES GLKYQIRDVA DATA SEQUENCE LLPKEQEGYA CSSIDGRVAV EFFDXXXXXX XXSKRFAFRC HRLNLKDTNL DATA SEQUENCE AYPVNSIEFS PRHKFLYTAG SDGIISCWNL QTRKKIKNFA KFNEDSVVKI DATA SEQUENCE ACSDNILCLA TSDDTFKTNA AIDQTIELNA SSIYIIFDYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.421 176.300 0.202 0.000 1.140 1 M CA 0.000 55.422 55.300 0.203 0.000 0.988 1 M CB 0.000 32.712 32.600 0.187 0.000 1.302 2 Q N 4.107 124.061 119.800 0.256 0.000 2.353 2 Q HA 0.687 5.027 4.340 0.000 0.000 0.275 2 Q C -2.049 174.120 176.000 0.282 0.000 1.029 2 Q CA -0.626 55.324 55.803 0.245 0.000 0.848 2 Q CB 2.593 31.467 28.738 0.227 0.000 1.390 2 Q HN 0.709 nan 8.270 nan 0.000 0.401 3 I N 2.950 123.663 120.570 0.239 0.000 2.406 3 I HA 0.472 4.642 4.170 0.000 0.000 0.290 3 I C -0.493 175.769 176.117 0.241 0.000 0.999 3 I CA -0.681 60.757 61.300 0.231 0.000 1.124 3 I CB 1.875 40.019 38.000 0.240 0.000 1.289 3 I HN 0.410 nan 8.210 nan 0.000 0.441 4 V N 3.178 123.226 119.914 0.223 0.000 2.656 4 V HA 0.641 4.761 4.120 0.000 0.000 0.307 4 V C -0.703 175.443 176.094 0.088 0.000 1.051 4 V CA -0.619 61.795 62.300 0.190 0.000 0.893 4 V CB 1.603 33.587 31.823 0.269 0.000 0.999 4 V HN 0.837 nan 8.190 nan 0.000 0.426 5 Q N 3.272 123.082 119.800 0.015 0.000 2.222 5 Q HA 0.518 4.858 4.340 0.000 0.000 0.252 5 Q C -0.733 175.145 176.000 -0.203 0.000 0.926 5 Q CA -1.014 54.643 55.803 -0.244 0.000 0.899 5 Q CB 1.702 30.238 28.738 -0.336 0.000 1.250 5 Q HN 0.802 nan 8.270 nan 0.000 0.441 6 I N 3.858 124.246 120.570 -0.303 0.000 2.556 6 I HA -0.072 4.098 4.170 0.000 0.000 0.284 6 I C 1.405 177.453 176.117 -0.115 0.000 1.114 6 I CA 0.479 61.653 61.300 -0.210 0.000 1.418 6 I CB 0.792 38.594 38.000 -0.329 0.000 1.394 6 I HN 0.821 nan 8.210 nan 0.000 0.552 7 E N 4.905 125.092 120.200 -0.021 0.000 2.001 7 E HA -0.159 4.191 4.350 0.000 0.000 0.195 7 E C 0.208 176.822 176.600 0.023 0.000 1.002 7 E CA 1.299 57.704 56.400 0.009 0.000 0.819 7 E CB 0.054 29.780 29.700 0.043 0.000 0.769 7 E HN 0.588 nan 8.360 nan 0.000 0.454 8 Q N 0.088 119.937 119.800 0.081 0.000 2.400 8 Q HA 0.541 4.881 4.340 0.000 0.000 0.255 8 Q C -1.025 175.069 176.000 0.157 0.000 1.008 8 Q CA -0.428 55.432 55.803 0.096 0.000 0.841 8 Q CB 1.915 30.708 28.738 0.092 0.000 1.220 8 Q HN 0.127 nan 8.270 nan 0.000 0.474 9 A N 3.592 126.465 122.820 0.089 0.000 2.380 9 A HA 0.792 5.112 4.320 0.000 0.000 0.315 9 A C -2.530 175.107 177.584 0.089 0.000 1.101 9 A CA -1.859 50.240 52.037 0.103 0.000 0.771 9 A CB 0.702 19.693 19.000 -0.015 0.000 1.287 9 A HN 0.438 nan 8.150 nan 0.000 0.436 10 P HA 0.065 nan 4.420 nan 0.000 0.262 10 P C 0.376 177.725 177.300 0.080 0.000 1.182 10 P CA -0.084 63.077 63.100 0.102 0.000 0.761 10 P CB 0.611 32.388 31.700 0.128 0.000 0.795 11 K N 1.182 121.627 120.400 0.077 0.000 2.025 11 K HA -0.048 4.272 4.320 0.000 0.000 0.207 11 K C 0.803 177.454 176.600 0.084 0.000 1.049 11 K CA 1.166 57.493 56.287 0.066 0.000 0.933 11 K CB -0.425 32.111 32.500 0.060 0.000 0.714 11 K HN 0.525 nan 8.250 nan 0.000 0.438 12 D N 0.005 120.476 120.400 0.118 0.000 2.369 12 D HA -0.079 4.561 4.640 0.000 0.000 0.241 12 D C -0.396 176.029 176.300 0.208 0.000 1.271 12 D CA -0.207 53.892 54.000 0.166 0.000 0.942 12 D CB 0.243 41.170 40.800 0.213 0.000 1.129 12 D HN -0.078 nan 8.370 nan 0.000 0.476 13 Y N 0.987 121.341 120.300 0.091 0.000 2.805 13 Y HA -0.028 4.523 4.550 0.000 0.000 0.331 13 Y C 0.214 176.260 175.900 0.243 0.000 1.241 13 Y CA 0.103 58.252 58.100 0.080 0.000 1.546 13 Y CB 0.152 38.498 38.460 -0.191 0.000 1.248 13 Y HN 0.095 nan 8.280 nan 0.000 0.559 14 I N 6.885 127.507 120.570 0.086 0.000 2.337 14 I HA -0.010 4.161 4.170 0.000 0.000 0.291 14 I C 1.197 177.501 176.117 0.312 0.000 1.046 14 I CA 0.167 61.569 61.300 0.169 0.000 1.324 14 I CB 0.737 38.742 38.000 0.010 0.000 1.409 14 I HN 0.818 nan 8.210 nan 0.000 0.494 15 S N 3.418 119.376 115.700 0.431 0.000 2.470 15 S HA 0.111 4.581 4.470 0.000 0.000 0.222 15 S C 0.468 175.211 174.600 0.238 0.000 1.024 15 S CA 0.032 58.495 58.200 0.439 0.000 0.931 15 S CB 0.457 63.862 63.200 0.343 0.000 0.791 15 S HN 0.689 nan 8.310 nan 0.000 0.513 16 D N -0.600 119.896 120.400 0.159 0.000 2.648 16 D HA 0.549 5.189 4.640 0.000 0.000 0.244 16 D C -1.873 174.479 176.300 0.087 0.000 1.244 16 D CA -0.543 53.522 54.000 0.108 0.000 0.772 16 D CB 1.792 42.647 40.800 0.091 0.000 1.379 16 D HN 0.229 nan 8.370 nan 0.000 0.428 17 I N 1.670 122.280 120.570 0.066 0.000 2.571 17 I HA 0.354 4.524 4.170 0.000 0.000 0.289 17 I C -0.579 175.583 176.117 0.075 0.000 1.115 17 I CA -0.769 60.564 61.300 0.055 0.000 1.045 17 I CB 2.008 40.004 38.000 -0.007 0.000 1.238 17 I HN -0.075 nan 8.210 nan 0.000 0.424 18 K N 6.916 127.390 120.400 0.123 0.000 2.443 18 K HA 0.636 4.956 4.320 0.000 0.000 0.252 18 K C -1.108 175.629 176.600 0.229 0.000 0.933 18 K CA -0.551 55.849 56.287 0.189 0.000 0.792 18 K CB 2.987 35.646 32.500 0.265 0.000 1.185 18 K HN 0.529 nan 8.250 nan 0.000 0.425 19 I N 3.907 124.622 120.570 0.241 0.000 2.377 19 I HA 0.399 4.569 4.170 0.000 0.000 0.293 19 I C 0.340 176.641 176.117 0.306 0.000 0.987 19 I CA -0.801 60.648 61.300 0.248 0.000 1.185 19 I CB 1.239 39.342 38.000 0.172 0.000 1.341 19 I HN 0.371 nan 8.210 nan 0.000 0.455 20 I N 8.438 129.088 120.570 0.133 0.000 2.395 20 I HA 0.189 4.359 4.170 0.000 0.000 0.282 20 I C -1.305 174.831 176.117 0.031 0.000 1.107 20 I CA -1.570 59.675 61.300 -0.092 0.000 1.210 20 I CB 0.582 38.244 38.000 -0.563 0.000 1.456 20 I HN 0.399 nan 8.210 nan 0.000 0.504 21 P HA -0.280 nan 4.420 nan 0.000 0.216 21 P C 1.736 179.072 177.300 0.061 0.000 1.157 21 P CA 1.476 64.676 63.100 0.166 0.000 0.880 21 P CB 0.282 32.087 31.700 0.176 0.000 0.791 22 S N -0.280 115.445 115.700 0.041 0.000 2.407 22 S HA -0.176 4.294 4.470 0.000 0.000 0.235 22 S C 1.536 176.103 174.600 -0.055 0.000 1.036 22 S CA 1.647 59.849 58.200 0.004 0.000 1.013 22 S CB -0.596 62.612 63.200 0.013 0.000 0.820 22 S HN 0.258 nan 8.310 nan 0.000 0.476 23 K N -0.090 120.242 120.400 -0.115 0.000 2.483 23 K HA 0.308 4.628 4.320 0.000 0.000 0.206 23 K C 0.044 176.481 176.600 -0.272 0.000 1.086 23 K CA 0.296 56.484 56.287 -0.165 0.000 1.052 23 K CB 0.874 33.269 32.500 -0.175 0.000 0.904 23 K HN 0.172 nan 8.250 nan 0.000 0.557 24 S N 1.490 116.989 115.700 -0.335 0.000 3.550 24 S HA -0.158 4.312 4.470 0.000 0.000 0.372 24 S C -0.239 173.777 174.600 -0.973 0.000 0.966 24 S CA 0.520 58.176 58.200 -0.908 0.000 1.229 24 S CB -1.202 61.446 63.200 -0.921 0.000 0.917 24 S HN 0.314 nan 8.310 nan 0.000 0.496 25 L N 0.477 121.465 121.223 -0.393 0.000 2.334 25 L HA 0.761 5.101 4.340 0.000 0.000 0.273 25 L C -0.166 176.777 176.870 0.121 0.000 1.013 25 L CA -0.972 53.771 54.840 -0.161 0.000 0.816 25 L CB 1.487 43.441 42.059 -0.176 0.000 1.278 25 L HN 0.235 nan 8.230 nan 0.000 0.431 26 L N 3.338 124.687 121.223 0.210 0.000 2.349 26 L HA 0.517 4.857 4.340 0.000 0.000 0.278 26 L C -0.978 176.026 176.870 0.223 0.000 0.996 26 L CA -0.035 54.970 54.840 0.274 0.000 0.825 26 L CB 1.431 43.692 42.059 0.337 0.000 1.243 26 L HN 0.374 nan 8.230 nan 0.000 0.412 27 L N 6.566 127.897 121.223 0.179 0.000 2.287 27 L HA 0.575 4.915 4.340 0.000 0.000 0.287 27 L C -0.674 176.297 176.870 0.169 0.000 1.022 27 L CA -0.363 54.574 54.840 0.162 0.000 0.814 27 L CB 1.390 43.548 42.059 0.164 0.000 1.217 27 L HN 0.522 nan 8.230 nan 0.000 0.420 28 I N 2.512 123.191 120.570 0.182 0.000 2.533 28 I HA 0.380 4.551 4.170 0.000 0.000 0.290 28 I C -0.095 176.111 176.117 0.150 0.000 1.056 28 I CA -0.420 60.981 61.300 0.169 0.000 1.057 28 I CB 2.574 40.705 38.000 0.219 0.000 1.240 28 I HN 0.561 nan 8.210 nan 0.000 0.423 29 T N 1.296 115.930 114.554 0.132 0.000 2.888 29 T HA 0.681 5.032 4.350 0.000 0.000 0.284 29 T C -0.467 174.323 174.700 0.151 0.000 1.017 29 T CA -0.762 61.410 62.100 0.119 0.000 1.022 29 T CB 2.111 71.026 68.868 0.079 0.000 1.013 29 T HN 0.509 nan 8.240 nan 0.000 0.465 30 S N 0.259 116.050 115.700 0.152 0.000 2.627 30 S HA 0.446 4.916 4.470 0.000 0.000 0.283 30 S C -0.679 174.060 174.600 0.232 0.000 1.127 30 S CA -0.871 57.475 58.200 0.243 0.000 0.863 30 S CB 0.932 64.263 63.200 0.219 0.000 1.121 30 S HN 0.814 nan 8.310 nan 0.000 0.479 31 W N 1.597 122.981 121.300 0.140 0.000 2.961 31 W HA 0.093 4.754 4.660 0.001 0.000 0.240 31 W C 1.395 177.954 176.519 0.068 0.000 1.305 31 W CA 0.507 57.909 57.345 0.096 0.000 1.465 31 W CB -0.090 29.424 29.460 0.089 0.000 1.135 31 W HN 0.798 nan 8.180 nan 0.000 0.688 32 D N -1.588 118.959 120.400 0.245 0.000 2.340 32 D HA 0.117 4.758 4.640 0.000 0.000 0.220 32 D C 1.903 178.260 176.300 0.095 0.000 1.039 32 D CA 0.725 54.818 54.000 0.155 0.000 0.866 32 D CB -0.444 40.436 40.800 0.133 0.000 0.913 32 D HN 0.137 nan 8.370 nan 0.000 0.523 33 G N 0.276 109.122 108.800 0.076 0.000 2.157 33 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 33 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 33 G C 0.315 175.232 174.900 0.029 0.000 0.979 33 G CA 0.437 45.554 45.100 0.027 0.000 0.650 33 G HN 0.837 nan 8.290 nan 0.000 0.529 34 S N -0.704 115.041 115.700 0.076 0.000 2.617 34 S HA 0.809 5.279 4.470 0.000 0.000 0.283 34 S C -0.396 174.283 174.600 0.132 0.000 1.189 34 S CA -0.511 57.755 58.200 0.110 0.000 1.036 34 S CB 2.464 65.725 63.200 0.103 0.000 1.014 34 S HN 1.479 nan 8.310 nan 0.000 0.522 35 L N 2.040 123.369 121.223 0.177 0.000 2.349 35 L HA 0.656 4.996 4.340 0.000 0.000 0.278 35 L C -0.857 176.064 176.870 0.085 0.000 0.996 35 L CA 0.112 55.046 54.840 0.156 0.000 0.825 35 L CB 1.830 44.018 42.059 0.216 0.000 1.243 35 L HN 0.898 nan 8.230 nan 0.000 0.412 36 T N 4.735 119.325 114.554 0.060 0.000 2.812 36 T HA 0.581 4.931 4.350 0.000 0.000 0.282 36 T C -0.688 173.953 174.700 -0.099 0.000 0.990 36 T CA -0.453 61.605 62.100 -0.070 0.000 0.960 36 T CB 1.558 70.376 68.868 -0.084 0.000 0.948 36 T HN 0.575 nan 8.240 nan 0.000 0.438 37 V N 2.160 121.947 119.914 -0.212 0.000 2.398 37 V HA 0.768 4.888 4.120 0.000 0.000 0.286 37 V C -1.541 174.411 176.094 -0.237 0.000 1.026 37 V CA -0.718 61.510 62.300 -0.119 0.000 0.868 37 V CB 0.298 32.067 31.823 -0.090 0.000 0.982 37 V HN 0.776 nan 8.190 nan 0.000 0.443 38 Y N 2.888 123.205 120.300 0.028 0.000 2.587 38 Y HA 0.710 5.260 4.550 0.000 0.000 0.337 38 Y C 0.240 176.163 175.900 0.039 0.000 1.065 38 Y CA -0.913 57.214 58.100 0.046 0.000 1.126 38 Y CB 2.160 40.668 38.460 0.081 0.000 1.279 38 Y HN 0.676 nan 8.280 nan 0.000 0.489 39 K N 2.447 122.967 120.400 0.200 0.000 2.426 39 K HA 0.522 4.842 4.320 0.000 0.000 0.254 39 K C -1.811 174.866 176.600 0.129 0.000 0.936 39 K CA -0.579 55.728 56.287 0.033 0.000 0.801 39 K CB 0.981 33.459 32.500 -0.037 0.000 1.139 39 K HN 0.560 nan 8.250 nan 0.000 0.424 40 F N 0.442 120.467 119.950 0.124 0.000 2.556 40 F HA 0.560 5.087 4.527 0.000 0.000 0.327 40 F C -0.630 175.268 175.800 0.163 0.000 1.059 40 F CA -1.199 56.914 58.000 0.188 0.000 0.953 40 F CB 1.237 40.385 39.000 0.246 0.000 1.227 40 F HN 0.279 nan 8.300 nan 0.000 0.478 41 D N 2.588 123.222 120.400 0.390 0.000 2.462 41 D HA 0.238 4.879 4.640 0.000 0.000 0.245 41 D C 0.651 177.051 176.300 0.168 0.000 1.122 41 D CA -0.532 53.577 54.000 0.182 0.000 0.864 41 D CB 1.219 42.047 40.800 0.047 0.000 1.098 41 D HN 0.607 nan 8.370 nan 0.000 0.541 42 I N 1.356 122.104 120.570 0.297 0.000 2.916 42 I HA -0.110 4.060 4.170 0.000 0.000 0.267 42 I C 1.605 177.723 176.117 0.003 0.000 1.263 42 I CA 0.941 62.380 61.300 0.233 0.000 1.471 42 I CB -0.315 37.885 38.000 0.332 0.000 1.089 42 I HN 0.257 nan 8.210 nan 0.000 0.468 43 Q N 1.647 121.434 119.800 -0.022 0.000 2.042 43 Q HA 0.214 4.555 4.340 0.000 0.000 0.194 43 Q C 2.360 178.293 176.000 -0.113 0.000 0.978 43 Q CA 1.598 57.374 55.803 -0.045 0.000 0.828 43 Q CB -0.515 28.214 28.738 -0.015 0.000 0.901 43 Q HN 0.618 nan 8.270 nan 0.000 0.461 44 A N 0.957 123.707 122.820 -0.116 0.000 2.206 44 A HA -0.046 4.274 4.320 0.000 0.000 0.211 44 A C 0.202 177.635 177.584 -0.250 0.000 1.158 44 A CA 0.272 52.232 52.037 -0.129 0.000 0.761 44 A CB -0.287 18.671 19.000 -0.071 0.000 0.801 44 A HN 0.410 nan 8.150 nan 0.000 0.473 45 K N -0.198 119.901 120.400 -0.501 0.000 3.653 45 K HA -0.230 4.091 4.320 0.000 0.000 0.275 45 K C -0.616 175.617 176.600 -0.613 0.000 0.962 45 K CA 0.838 56.405 56.287 -1.200 0.000 0.773 45 K CB -1.888 30.044 32.500 -0.947 0.000 1.463 45 K HN 0.976 nan 8.250 nan 0.000 0.450 46 N N -1.818 116.762 118.700 -0.201 0.000 2.774 46 N HA 0.710 5.451 4.740 0.000 0.000 0.264 46 N C -0.801 174.879 175.510 0.282 0.000 1.415 46 N CA -0.632 52.480 53.050 0.104 0.000 0.815 46 N CB 1.864 40.377 38.487 0.043 0.000 1.514 46 N HN 0.008 nan 8.380 nan 0.000 0.523 47 V N -4.056 116.001 119.914 0.238 0.000 3.114 47 V HA 0.759 4.879 4.120 0.000 0.000 0.308 47 V C -1.691 174.517 176.094 0.191 0.000 1.168 47 V CA -0.768 61.684 62.300 0.253 0.000 1.015 47 V CB 2.193 34.155 31.823 0.232 0.000 1.050 47 V HN 0.801 nan 8.190 nan 0.000 0.433 48 D N 1.785 122.311 120.400 0.211 0.000 2.857 48 D HA 0.380 5.020 4.640 0.000 0.000 0.227 48 D C -1.156 175.261 176.300 0.195 0.000 1.192 48 D CA -0.318 53.780 54.000 0.163 0.000 0.857 48 D CB 3.107 43.959 40.800 0.087 0.000 1.645 48 D HN 0.800 nan 8.370 nan 0.000 0.482 49 L N 3.189 124.484 121.223 0.120 0.000 2.312 49 L HA 0.213 4.553 4.340 0.000 0.000 0.287 49 L C 1.088 177.890 176.870 -0.114 0.000 1.091 49 L CA -0.355 54.440 54.840 -0.074 0.000 0.846 49 L CB 0.141 42.161 42.059 -0.066 0.000 1.219 49 L HN 0.367 nan 8.230 nan 0.000 0.439 50 L N 4.252 125.384 121.223 -0.152 0.000 2.044 50 L HA -0.005 4.335 4.340 0.000 0.000 0.205 50 L C 0.570 177.364 176.870 -0.126 0.000 1.075 50 L CA 0.876 55.649 54.840 -0.111 0.000 0.747 50 L CB -0.248 41.752 42.059 -0.099 0.000 0.903 50 L HN 0.734 nan 8.230 nan 0.000 0.435 51 Q N -1.200 118.494 119.800 -0.176 0.000 2.791 51 Q HA 0.392 4.732 4.340 0.000 0.000 0.280 51 Q C -1.333 174.575 176.000 -0.153 0.000 0.928 51 Q CA -0.802 54.918 55.803 -0.138 0.000 0.819 51 Q CB 1.537 30.214 28.738 -0.103 0.000 1.552 51 Q HN 0.021 nan 8.270 nan 0.000 0.410 52 S N 1.238 116.882 115.700 -0.093 0.000 2.571 52 S HA 0.760 5.231 4.470 0.000 0.000 0.284 52 S C -0.825 173.786 174.600 0.018 0.000 1.128 52 S CA -0.779 57.393 58.200 -0.047 0.000 0.970 52 S CB 1.045 64.222 63.200 -0.039 0.000 1.039 52 S HN 0.584 nan 8.310 nan 0.000 0.485 53 L N 2.846 124.120 121.223 0.085 0.000 2.333 53 L HA 0.627 4.967 4.340 0.000 0.000 0.280 53 L C 0.141 177.244 176.870 0.387 0.000 1.004 53 L CA -0.783 54.174 54.840 0.194 0.000 0.820 53 L CB 1.813 43.897 42.059 0.042 0.000 1.247 53 L HN 0.707 nan 8.230 nan 0.000 0.416 54 R N 2.084 122.779 120.500 0.326 0.000 2.338 54 R HA 0.388 4.728 4.340 0.000 0.000 0.317 54 R C -1.493 174.843 176.300 0.060 0.000 0.968 54 R CA -0.529 55.677 56.100 0.177 0.000 0.849 54 R CB 1.311 31.665 30.300 0.089 0.000 1.128 54 R HN 0.468 nan 8.270 nan 0.000 0.448 55 Y N 3.475 123.524 120.300 -0.419 0.000 2.387 55 Y HA 0.149 4.699 4.550 0.000 0.000 0.330 55 Y C 0.976 176.695 175.900 -0.302 0.000 1.133 55 Y CA -0.765 56.952 58.100 -0.639 0.000 1.152 55 Y CB 1.534 39.341 38.460 -1.088 0.000 1.215 55 Y HN 0.628 nan 8.280 nan 0.000 0.466 56 K N 1.606 121.509 120.400 -0.828 0.000 2.281 56 K HA -0.119 4.201 4.320 0.000 0.000 0.203 56 K C -0.390 176.048 176.600 -0.270 0.000 1.046 56 K CA 1.527 57.479 56.287 -0.558 0.000 0.938 56 K CB -0.288 31.788 32.500 -0.707 0.000 0.737 56 K HN 0.688 nan 8.250 nan 0.000 0.458 57 H N 0.560 119.425 119.070 -0.341 0.000 2.616 57 H HA 0.302 4.858 4.556 0.000 0.000 0.353 57 H C -2.541 172.756 175.328 -0.051 0.000 1.170 57 H CA -3.129 52.854 56.048 -0.108 0.000 1.212 57 H CB 1.870 31.614 29.762 -0.031 0.000 1.653 57 H HN -0.105 nan 8.280 nan 0.000 0.537 58 P HA 0.005 nan 4.420 nan 0.000 0.271 58 P C -0.634 176.501 177.300 -0.274 0.000 1.220 58 P CA 0.249 63.255 63.100 -0.157 0.000 0.768 58 P CB 0.510 32.035 31.700 -0.292 0.000 0.848 59 L N 4.399 125.485 121.223 -0.229 0.000 2.292 59 L HA 0.270 4.610 4.340 0.000 0.000 0.284 59 L C 1.380 178.054 176.870 -0.327 0.000 1.065 59 L CA -0.300 54.410 54.840 -0.217 0.000 0.806 59 L CB 0.738 42.743 42.059 -0.090 0.000 1.175 59 L HN 0.386 nan 8.230 nan 0.000 0.431 60 L N 2.780 123.810 121.223 -0.322 0.000 2.556 60 L HA 0.179 4.519 4.340 0.000 0.000 0.226 60 L C 0.425 177.236 176.870 -0.098 0.000 1.089 60 L CA 0.106 54.777 54.840 -0.282 0.000 0.864 60 L CB 0.408 42.236 42.059 -0.385 0.000 1.067 60 L HN 0.804 nan 8.230 nan 0.000 0.477 61 C N -2.823 116.427 119.300 -0.083 0.000 3.295 61 C HA 0.752 5.212 4.460 0.000 0.000 0.341 61 C C -0.504 174.491 174.990 0.009 0.000 1.418 61 C CA -1.519 57.488 59.018 -0.019 0.000 1.240 61 C CB 1.269 28.985 27.740 -0.040 0.000 1.562 61 C HN 0.404 nan 8.230 nan 0.000 0.457 62 C N 0.432 119.758 119.300 0.043 0.000 3.295 62 C HA 0.970 5.430 4.460 0.000 0.000 0.341 62 C C -1.291 173.754 174.990 0.091 0.000 1.418 62 C CA -0.148 58.920 59.018 0.083 0.000 1.240 62 C CB 1.116 28.923 27.740 0.113 0.000 1.562 62 C HN 1.486 nan 8.230 nan 0.000 0.457 63 N N -1.224 117.560 118.700 0.140 0.000 3.514 63 N HA 0.689 5.429 4.740 0.000 0.000 0.268 63 N C -1.711 173.931 175.510 0.220 0.000 1.391 63 N CA 0.239 53.343 53.050 0.089 0.000 0.821 63 N CB 1.618 40.074 38.487 -0.052 0.000 1.563 63 N HN 1.247 nan 8.380 nan 0.000 0.426 64 F N -0.679 119.343 119.950 0.120 0.000 2.745 64 F HA 0.782 5.309 4.527 0.000 0.000 0.316 64 F C -1.448 174.425 175.800 0.122 0.000 1.155 64 F CA -0.855 57.228 58.000 0.137 0.000 0.937 64 F CB 1.103 40.148 39.000 0.075 0.000 1.361 64 F HN 0.235 nan 8.300 nan 0.000 0.472 65 I N 1.140 121.953 120.570 0.404 0.000 2.534 65 I HA 0.293 4.463 4.170 0.000 0.000 0.288 65 I C -1.420 174.899 176.117 0.336 0.000 1.077 65 I CA -0.282 61.173 61.300 0.259 0.000 1.051 65 I CB 1.946 40.051 38.000 0.176 0.000 1.234 65 I HN 0.678 nan 8.210 nan 0.000 0.425 66 D N 4.747 125.338 120.400 0.319 0.000 2.963 66 D HA 0.108 4.748 4.640 0.000 0.000 0.361 66 D C 0.805 177.180 176.300 0.125 0.000 1.317 66 D CA -0.187 53.939 54.000 0.211 0.000 0.832 66 D CB 0.405 41.338 40.800 0.222 0.000 1.135 66 D HN 0.556 nan 8.370 nan 0.000 0.476 67 N N -0.648 118.109 118.700 0.094 0.000 2.124 67 N HA -0.139 4.601 4.740 0.000 0.000 0.188 67 N C 1.282 176.817 175.510 0.042 0.000 1.045 67 N CA 1.810 54.895 53.050 0.058 0.000 0.846 67 N CB -0.623 37.888 38.487 0.040 0.000 1.020 67 N HN 0.251 nan 8.380 nan 0.000 0.432 68 T N -1.178 113.399 114.554 0.037 0.000 3.412 68 T HA 0.157 4.507 4.350 0.000 0.000 0.193 68 T C 0.512 175.223 174.700 0.018 0.000 0.810 68 T CA 0.205 62.319 62.100 0.022 0.000 1.910 68 T CB -0.574 68.305 68.868 0.018 0.000 1.974 68 T HN -0.017 nan 8.240 nan 0.000 0.443 69 D N 0.743 121.151 120.400 0.014 0.000 2.469 69 D HA 0.517 5.158 4.640 0.000 0.000 0.278 69 D C -0.644 175.663 176.300 0.011 0.000 1.231 69 D CA -0.644 53.356 54.000 0.000 0.000 1.075 69 D CB 0.102 40.895 40.800 -0.011 0.000 1.121 69 D HN 0.302 nan 8.370 nan 0.000 0.571 70 L N 0.103 121.318 121.223 -0.013 0.000 2.287 70 L HA 0.324 4.664 4.340 0.000 0.000 0.287 70 L C -1.174 175.688 176.870 -0.013 0.000 1.022 70 L CA -0.175 54.660 54.840 -0.009 0.000 0.814 70 L CB 1.051 43.067 42.059 -0.071 0.000 1.217 70 L HN 0.172 nan 8.230 nan 0.000 0.420 71 Q N 5.058 124.887 119.800 0.048 0.000 2.327 71 Q HA 0.594 4.934 4.340 0.000 0.000 0.270 71 Q C -1.270 174.736 176.000 0.010 0.000 1.022 71 Q CA -0.308 55.484 55.803 -0.018 0.000 0.773 71 Q CB 2.237 31.014 28.738 0.064 0.000 1.251 71 Q HN 0.534 nan 8.270 nan 0.000 0.457 72 I N 2.519 122.989 120.570 -0.166 0.000 2.437 72 I HA 0.409 4.579 4.170 0.000 0.000 0.298 72 I C -0.862 175.054 176.117 -0.335 0.000 0.984 72 I CA -0.492 60.761 61.300 -0.077 0.000 1.214 72 I CB 0.696 38.660 38.000 -0.059 0.000 1.365 72 I HN 0.475 nan 8.210 nan 0.000 0.469 73 Y N 4.035 124.358 120.300 0.039 0.000 2.576 73 Y HA 0.793 5.343 4.550 0.000 0.000 0.346 73 Y C -0.258 175.649 175.900 0.012 0.000 1.018 73 Y CA -1.070 57.033 58.100 0.005 0.000 1.050 73 Y CB 2.162 40.613 38.460 -0.015 0.000 1.280 73 Y HN 0.365 nan 8.280 nan 0.000 0.474 74 V N -1.178 118.826 119.914 0.151 0.000 3.147 74 V HA 1.056 5.176 4.120 0.000 0.000 0.306 74 V C -0.588 175.496 176.094 -0.015 0.000 1.209 74 V CA -0.895 61.441 62.300 0.060 0.000 1.023 74 V CB 1.675 33.532 31.823 0.056 0.000 1.059 74 V HN 0.975 nan 8.190 nan 0.000 0.435 75 G N 0.788 109.545 108.800 -0.072 0.000 2.448 75 G HA2 0.740 4.700 3.960 0.000 0.000 0.324 75 G HA3 0.740 4.700 3.960 0.000 0.000 0.324 75 G C -0.323 174.467 174.900 -0.183 0.000 1.203 75 G CA -0.038 44.983 45.100 -0.132 0.000 0.954 75 G HN 1.429 nan 8.290 nan 0.000 0.480 76 T N -1.554 112.888 114.554 -0.187 0.000 2.949 76 T HA 0.376 4.726 4.350 0.000 0.000 0.287 76 T C 1.155 175.694 174.700 -0.269 0.000 1.034 76 T CA -0.353 61.634 62.100 -0.188 0.000 1.018 76 T CB 1.640 70.490 68.868 -0.031 0.000 1.135 76 T HN 0.648 nan 8.240 nan 0.000 0.532 77 V N 0.811 120.533 119.914 -0.319 0.000 2.913 77 V HA -0.049 4.071 4.120 0.000 0.000 0.260 77 V C 1.759 177.755 176.094 -0.163 0.000 1.098 77 V CA 1.552 63.651 62.300 -0.335 0.000 1.121 77 V CB -0.767 30.832 31.823 -0.374 0.000 0.714 77 V HN 0.821 nan 8.190 nan 0.000 0.487 78 Q N -0.244 119.484 119.800 -0.121 0.000 2.360 78 Q HA 0.258 4.598 4.340 0.000 0.000 0.202 78 Q C 1.604 177.591 176.000 -0.022 0.000 0.915 78 Q CA 0.793 56.565 55.803 -0.052 0.000 0.943 78 Q CB 0.686 29.410 28.738 -0.024 0.000 1.064 78 Q HN 0.815 nan 8.270 nan 0.000 0.511 79 G N 0.961 109.715 108.800 -0.075 0.000 2.159 79 G HA2 -0.209 3.751 3.960 0.000 0.000 0.227 79 G HA3 -0.209 3.751 3.960 0.000 0.000 0.227 79 G C -0.121 174.746 174.900 -0.055 0.000 0.986 79 G CA -0.195 44.862 45.100 -0.072 0.000 0.651 79 G HN 0.334 nan 8.290 nan 0.000 0.523 80 E N -0.362 119.814 120.200 -0.040 0.000 2.283 80 E HA 0.649 4.999 4.350 0.000 0.000 0.271 80 E C -0.036 176.517 176.600 -0.078 0.000 1.031 80 E CA -0.624 55.754 56.400 -0.037 0.000 0.868 80 E CB 1.542 31.240 29.700 -0.002 0.000 1.094 80 E HN 0.321 nan 8.360 nan 0.000 0.401 81 I N 3.344 123.878 120.570 -0.060 0.000 2.389 81 I HA 0.268 4.438 4.170 0.000 0.000 0.288 81 I C -0.682 175.426 176.117 -0.015 0.000 0.999 81 I CA -0.489 60.786 61.300 -0.041 0.000 1.129 81 I CB 0.792 38.770 38.000 -0.035 0.000 1.288 81 I HN 0.216 nan 8.210 nan 0.000 0.444 82 L N 6.042 127.256 121.223 -0.015 0.000 2.334 82 L HA 0.539 4.879 4.340 0.000 0.000 0.276 82 L C -0.137 176.753 176.870 0.034 0.000 1.014 82 L CA -0.822 54.006 54.840 -0.019 0.000 0.815 82 L CB 1.772 43.754 42.059 -0.130 0.000 1.268 82 L HN 0.501 nan 8.230 nan 0.000 0.428 83 K N 1.805 122.174 120.400 -0.052 0.000 2.201 83 K HA 0.526 4.847 4.320 0.000 0.000 0.278 83 K C -1.068 175.353 176.600 -0.299 0.000 1.027 83 K CA -0.522 55.583 56.287 -0.303 0.000 0.909 83 K CB 1.456 33.824 32.500 -0.220 0.000 1.062 83 K HN 0.379 nan 8.250 nan 0.000 0.465 84 V N 3.518 123.187 119.914 -0.407 0.000 2.481 84 V HA 0.158 4.278 4.120 0.000 0.000 0.286 84 V C -0.488 175.389 176.094 -0.362 0.000 1.042 84 V CA -0.583 61.465 62.300 -0.420 0.000 0.928 84 V CB 1.514 33.111 31.823 -0.377 0.000 0.986 84 V HN 0.800 nan 8.190 nan 0.000 0.462 85 D N 3.924 124.105 120.400 -0.364 0.000 2.454 85 D HA 0.313 4.953 4.640 0.000 0.000 0.247 85 D C 0.554 176.699 176.300 -0.258 0.000 1.129 85 D CA -0.496 53.349 54.000 -0.257 0.000 0.877 85 D CB 1.379 42.060 40.800 -0.199 0.000 1.082 85 D HN 0.471 nan 8.370 nan 0.000 0.537 86 L N 0.913 122.008 121.223 -0.214 0.000 2.627 86 L HA 0.270 4.610 4.340 0.000 0.000 0.232 86 L C 0.470 177.260 176.870 -0.134 0.000 1.150 86 L CA -0.147 54.583 54.840 -0.183 0.000 0.917 86 L CB -0.198 41.765 42.059 -0.161 0.000 1.104 86 L HN 0.232 nan 8.230 nan 0.000 0.445 87 I N 0.451 120.947 120.570 -0.124 0.000 3.196 87 I HA 0.383 4.554 4.170 0.000 0.000 0.248 87 I C 1.416 177.483 176.117 -0.083 0.000 1.105 87 I CA 0.888 62.132 61.300 -0.093 0.000 1.482 87 I CB -0.909 37.042 38.000 -0.082 0.000 1.400 87 I HN 0.245 nan 8.210 nan 0.000 0.464 88 G N 0.623 109.371 108.800 -0.087 0.000 3.108 88 G HA2 0.544 4.504 3.960 0.000 0.000 0.268 88 G HA3 0.544 4.504 3.960 0.000 0.000 0.268 88 G C -0.833 174.020 174.900 -0.079 0.000 1.361 88 G CA -0.040 45.018 45.100 -0.071 0.000 1.047 88 G HN 0.314 nan 8.290 nan 0.000 0.540 89 S N -0.544 115.123 115.700 -0.055 0.000 2.621 89 S HA 0.741 5.212 4.470 0.000 0.000 0.302 89 S C -2.775 171.805 174.600 -0.033 0.000 1.093 89 S CA -0.991 57.183 58.200 -0.044 0.000 1.017 89 S CB 1.209 64.397 63.200 -0.019 0.000 1.077 89 S HN 0.409 nan 8.310 nan 0.000 0.517 90 P HA 0.355 nan 4.420 nan 0.000 0.268 90 P C 0.447 177.718 177.300 -0.049 0.000 1.204 90 P CA -0.277 62.824 63.100 0.003 0.000 0.768 90 P CB 0.630 32.350 31.700 0.034 0.000 0.842 91 S N 1.041 116.705 115.700 -0.060 0.000 2.382 91 S HA -0.020 4.450 4.470 0.000 0.000 0.228 91 S C 0.432 174.727 174.600 -0.509 0.000 1.027 91 S CA 1.064 59.090 58.200 -0.290 0.000 0.991 91 S CB -0.356 62.655 63.200 -0.314 0.000 0.823 91 S HN 0.390 nan 8.310 nan 0.000 0.469 92 F N 0.879 120.813 119.950 -0.026 0.000 2.495 92 F HA 0.537 5.064 4.527 0.000 0.000 0.327 92 F C 0.076 175.834 175.800 -0.070 0.000 1.103 92 F CA -0.871 57.075 58.000 -0.090 0.000 0.949 92 F CB 1.384 40.294 39.000 -0.149 0.000 1.142 92 F HN -0.104 nan 8.300 nan 0.000 0.457 93 Q N 2.663 122.489 119.800 0.043 0.000 2.303 93 Q HA 0.695 5.035 4.340 0.000 0.000 0.267 93 Q C -1.166 174.831 176.000 -0.004 0.000 1.011 93 Q CA -0.858 54.953 55.803 0.014 0.000 0.740 93 Q CB 1.768 30.487 28.738 -0.032 0.000 1.250 93 Q HN 0.868 nan 8.270 nan 0.000 0.458 94 A N 4.923 127.748 122.820 0.007 0.000 2.477 94 A HA 0.288 4.609 4.320 0.000 0.000 0.246 94 A C -0.158 177.421 177.584 -0.009 0.000 1.078 94 A CA -0.169 51.863 52.037 -0.007 0.000 0.770 94 A CB 0.203 19.213 19.000 0.017 0.000 1.011 94 A HN 0.844 nan 8.150 nan 0.000 0.494 95 L N 2.209 123.426 121.223 -0.011 0.000 2.395 95 L HA 0.313 4.653 4.340 0.000 0.000 0.269 95 L C 1.366 178.223 176.870 -0.022 0.000 1.133 95 L CA -0.432 54.389 54.840 -0.033 0.000 0.812 95 L CB 1.047 43.089 42.059 -0.030 0.000 1.125 95 L HN 0.952 nan 8.230 nan 0.000 0.452 96 T N -1.684 112.854 114.554 -0.027 0.000 2.824 96 T HA 0.205 4.555 4.350 0.000 0.000 0.277 96 T C 0.703 175.441 174.700 0.062 0.000 0.975 96 T CA -0.566 61.556 62.100 0.037 0.000 0.966 96 T CB 0.923 69.850 68.868 0.100 0.000 1.054 96 T HN 0.680 nan 8.240 nan 0.000 0.533 97 N N -0.366 118.380 118.700 0.076 0.000 2.753 97 N HA -0.171 4.570 4.740 0.000 0.000 0.251 97 N C -0.576 174.952 175.510 0.029 0.000 1.097 97 N CA 0.890 53.980 53.050 0.066 0.000 0.786 97 N CB -1.670 36.886 38.487 0.114 0.000 1.137 97 N HN 0.814 nan 8.380 nan 0.000 0.566 98 N N 1.719 120.427 118.700 0.014 0.000 2.408 98 N HA 0.108 4.848 4.740 0.000 0.000 0.257 98 N C 0.439 175.946 175.510 -0.005 0.000 1.064 98 N CA 0.250 53.296 53.050 -0.006 0.000 0.952 98 N CB 0.454 38.933 38.487 -0.014 0.000 1.093 98 N HN 0.198 nan 8.380 nan 0.000 0.490 99 E N 1.386 121.578 120.200 -0.012 0.000 2.465 99 E HA 0.206 4.556 4.350 0.000 0.000 0.195 99 E C -0.160 176.434 176.600 -0.010 0.000 1.028 99 E CA -0.371 56.024 56.400 -0.008 0.000 0.899 99 E CB 0.475 30.169 29.700 -0.010 0.000 1.032 99 E HN 0.567 nan 8.360 nan 0.000 0.468 100 A N 1.408 124.217 122.820 -0.018 0.000 2.401 100 A HA 0.195 4.515 4.320 0.000 0.000 0.259 100 A C 0.614 178.199 177.584 0.001 0.000 1.103 100 A CA -0.421 51.606 52.037 -0.017 0.000 0.789 100 A CB 0.330 19.304 19.000 -0.044 0.000 1.035 100 A HN 0.099 nan 8.150 nan 0.000 0.491 101 N N 0.736 119.447 118.700 0.019 0.000 2.197 101 N HA 0.227 4.968 4.740 0.000 0.000 0.201 101 N C -0.323 175.222 175.510 0.058 0.000 1.148 101 N CA 0.393 53.463 53.050 0.034 0.000 0.883 101 N CB 0.289 38.798 38.487 0.036 0.000 1.012 101 N HN 0.612 nan 8.380 nan 0.000 0.507 102 L N -0.500 120.768 121.223 0.074 0.000 2.283 102 L HA 0.540 4.880 4.340 0.000 0.000 0.259 102 L C 0.800 177.680 176.870 0.017 0.000 1.027 102 L CA -1.308 53.624 54.840 0.153 0.000 0.828 102 L CB 1.477 43.724 42.059 0.312 0.000 1.380 102 L HN -0.085 nan 8.230 nan 0.000 0.425 103 G N 1.165 109.934 108.800 -0.051 0.000 2.368 103 G HA2 0.131 4.091 3.960 0.000 0.000 0.233 103 G HA3 0.131 4.091 3.960 0.000 0.000 0.233 103 G C -0.117 174.358 174.900 -0.708 0.000 1.267 103 G CA -0.407 44.365 45.100 -0.546 0.000 0.873 103 G HN 0.265 nan 8.290 nan 0.000 0.539 104 I N 2.817 123.077 120.570 -0.517 0.000 2.347 104 I HA 0.053 4.224 4.170 0.000 0.000 0.294 104 I C 1.721 177.538 176.117 -0.500 0.000 1.090 104 I CA -0.941 60.119 61.300 -0.400 0.000 1.314 104 I CB 0.055 37.907 38.000 -0.246 0.000 1.423 104 I HN 0.704 nan 8.210 nan 0.000 0.503 105 C N 5.708 124.689 119.300 -0.532 0.000 2.485 105 C HA 0.286 4.746 4.460 0.000 0.000 0.277 105 C C 1.023 175.933 174.990 -0.133 0.000 1.376 105 C CA -0.079 58.707 59.018 -0.387 0.000 1.759 105 C CB -0.169 27.397 27.740 -0.290 0.000 1.970 105 C HN 0.675 nan 8.230 nan 0.000 0.509 106 R N 0.157 120.589 120.500 -0.113 0.000 2.668 106 R HA 0.638 4.978 4.340 0.000 0.000 0.272 106 R C -1.750 174.508 176.300 -0.070 0.000 1.019 106 R CA -0.519 55.550 56.100 -0.052 0.000 0.894 106 R CB 1.648 31.943 30.300 -0.008 0.000 1.228 106 R HN 0.349 nan 8.270 nan 0.000 0.460 107 I N 1.960 122.499 120.570 -0.052 0.000 2.517 107 I HA 0.277 4.448 4.170 0.000 0.000 0.280 107 I C -0.509 175.574 176.117 -0.056 0.000 1.061 107 I CA -0.544 60.717 61.300 -0.066 0.000 1.091 107 I CB 1.589 39.557 38.000 -0.053 0.000 1.205 107 I HN 0.391 nan 8.210 nan 0.000 0.459 108 C N 4.559 123.822 119.300 -0.061 0.000 2.364 108 C HA 0.389 4.849 4.460 0.000 0.000 0.356 108 C C 0.706 175.664 174.990 -0.053 0.000 1.201 108 C CA -0.953 58.036 59.018 -0.048 0.000 2.227 108 C CB 1.111 28.833 27.740 -0.030 0.000 2.387 108 C HN 0.613 nan 8.230 nan 0.000 0.546 109 K N 1.022 121.391 120.400 -0.051 0.000 2.355 109 K HA 0.144 4.464 4.320 0.000 0.000 0.270 109 K C -0.831 175.817 176.600 0.080 0.000 1.003 109 K CA 0.355 56.620 56.287 -0.036 0.000 0.957 109 K CB 0.524 32.975 32.500 -0.083 0.000 0.939 109 K HN 0.811 nan 8.250 nan 0.000 0.482 110 Y N 1.374 121.628 120.300 -0.076 0.000 2.402 110 Y HA 0.268 4.818 4.550 0.000 0.000 0.325 110 Y C 0.380 176.256 175.900 -0.040 0.000 1.009 110 Y CA -0.180 57.888 58.100 -0.052 0.000 1.278 110 Y CB 0.739 39.162 38.460 -0.063 0.000 1.105 110 Y HN 0.992 nan 8.280 nan 0.000 0.476 111 G N 4.744 113.583 108.800 0.064 0.000 2.569 111 G HA2 -0.403 3.557 3.960 0.000 0.000 0.259 111 G HA3 -0.403 3.557 3.960 0.000 0.000 0.259 111 G C -0.045 174.830 174.900 -0.042 0.000 1.263 111 G CA 0.604 45.663 45.100 -0.070 0.000 0.928 111 G HN 0.853 nan 8.290 nan 0.000 0.572 112 D N -0.456 119.912 120.400 -0.054 0.000 2.398 112 D HA 0.269 4.909 4.640 0.000 0.000 0.210 112 D C 1.036 177.325 176.300 -0.018 0.000 1.094 112 D CA 1.079 55.067 54.000 -0.020 0.000 0.839 112 D CB 0.373 41.172 40.800 -0.001 0.000 0.963 112 D HN 0.584 nan 8.370 nan 0.000 0.506 113 D N -0.521 119.848 120.400 -0.052 0.000 2.525 113 D HA 0.117 4.757 4.640 0.000 0.000 0.231 113 D C 0.210 176.482 176.300 -0.047 0.000 1.216 113 D CA -0.112 53.867 54.000 -0.034 0.000 0.813 113 D CB 0.384 41.160 40.800 -0.040 0.000 1.108 113 D HN 0.016 nan 8.370 nan 0.000 0.524 114 K N 0.061 120.417 120.400 -0.074 0.000 2.433 114 K HA 0.730 5.050 4.320 0.000 0.000 0.252 114 K C -0.876 175.737 176.600 0.020 0.000 1.015 114 K CA -0.823 55.439 56.287 -0.042 0.000 0.860 114 K CB 2.765 35.210 32.500 -0.092 0.000 1.359 114 K HN -0.126 nan 8.250 nan 0.000 0.452 115 L N 1.354 122.578 121.223 0.001 0.000 2.376 115 L HA 0.576 4.917 4.340 0.000 0.000 0.258 115 L C -1.192 175.651 176.870 -0.045 0.000 1.013 115 L CA -1.228 53.586 54.840 -0.044 0.000 0.822 115 L CB 1.872 43.824 42.059 -0.179 0.000 1.388 115 L HN 0.396 nan 8.230 nan 0.000 0.413 116 I N 1.471 121.987 120.570 -0.090 0.000 2.478 116 I HA 0.555 4.726 4.170 0.000 0.000 0.287 116 I C -0.037 175.996 176.117 -0.140 0.000 1.042 116 I CA -0.475 60.736 61.300 -0.147 0.000 1.067 116 I CB 1.631 39.486 38.000 -0.242 0.000 1.233 116 I HN 0.622 nan 8.210 nan 0.000 0.431 117 A N 4.871 127.606 122.820 -0.143 0.000 2.306 117 A HA 0.971 5.291 4.320 0.000 0.000 0.330 117 A C -0.318 177.188 177.584 -0.129 0.000 1.146 117 A CA -0.419 51.541 52.037 -0.129 0.000 0.827 117 A CB 1.442 20.365 19.000 -0.129 0.000 1.178 117 A HN 0.875 nan 8.150 nan 0.000 0.490 118 A N 0.721 123.468 122.820 -0.121 0.000 2.435 118 A HA 0.835 5.155 4.320 0.000 0.000 0.304 118 A C -0.085 177.417 177.584 -0.135 0.000 1.064 118 A CA 0.081 52.052 52.037 -0.110 0.000 0.727 118 A CB 1.325 20.279 19.000 -0.076 0.000 1.284 118 A HN 2.059 nan 8.150 nan 0.000 0.415 119 S N 0.230 115.866 115.700 -0.107 0.000 2.599 119 S HA 0.551 5.021 4.470 0.000 0.000 0.294 119 S C 0.170 174.779 174.600 0.014 0.000 1.094 119 S CA -0.633 57.486 58.200 -0.134 0.000 0.931 119 S CB 0.745 63.891 63.200 -0.090 0.000 1.093 119 S HN 0.722 nan 8.310 nan 0.000 0.488 120 W N 1.834 123.156 121.300 0.035 0.000 2.350 120 W HA -0.058 4.603 4.660 0.000 0.000 0.289 120 W C 1.297 177.824 176.519 0.014 0.000 1.215 120 W CA 1.658 59.041 57.345 0.064 0.000 1.236 120 W CB -0.898 28.634 29.460 0.119 0.000 1.130 120 W HN 0.917 nan 8.180 nan 0.000 0.541 121 D N -1.034 119.501 120.400 0.224 0.000 2.338 121 D HA 0.111 4.751 4.640 0.000 0.000 0.239 121 D C 1.629 177.960 176.300 0.052 0.000 1.095 121 D CA 1.005 55.075 54.000 0.117 0.000 0.888 121 D CB -0.560 40.296 40.800 0.094 0.000 0.899 121 D HN 0.222 nan 8.370 nan 0.000 0.525 122 G N 0.053 108.877 108.800 0.040 0.000 2.131 122 G HA2 -0.197 3.764 3.960 0.000 0.000 0.223 122 G HA3 -0.197 3.764 3.960 0.000 0.000 0.223 122 G C -0.222 174.661 174.900 -0.029 0.000 0.990 122 G CA -0.187 44.913 45.100 0.000 0.000 0.671 122 G HN 0.290 nan 8.290 nan 0.000 0.521 123 L N 0.617 121.817 121.223 -0.038 0.000 2.325 123 L HA 0.662 5.002 4.340 0.000 0.000 0.279 123 L C 0.661 177.468 176.870 -0.105 0.000 1.054 123 L CA -0.546 54.254 54.840 -0.068 0.000 0.804 123 L CB 1.372 43.398 42.059 -0.055 0.000 1.200 123 L HN 0.131 nan 8.230 nan 0.000 0.436 124 I N 2.781 123.262 120.570 -0.147 0.000 2.410 124 I HA 0.316 4.486 4.170 0.000 0.000 0.286 124 I C -0.320 175.694 176.117 -0.171 0.000 1.009 124 I CA -0.412 60.773 61.300 -0.192 0.000 1.111 124 I CB 1.883 39.699 38.000 -0.307 0.000 1.262 124 I HN 0.566 nan 8.210 nan 0.000 0.443 125 E N 5.327 125.438 120.200 -0.148 0.000 2.248 125 E HA 0.475 4.825 4.350 0.000 0.000 0.267 125 E C -1.156 175.374 176.600 -0.117 0.000 0.877 125 E CA -0.830 55.500 56.400 -0.118 0.000 0.759 125 E CB 3.281 32.926 29.700 -0.091 0.000 1.182 125 E HN 0.206 nan 8.360 nan 0.000 0.418 126 V N 3.896 123.761 119.914 -0.082 0.000 2.546 126 V HA 0.282 4.402 4.120 0.000 0.000 0.284 126 V C 0.083 176.147 176.094 -0.051 0.000 1.050 126 V CA -0.242 62.034 62.300 -0.039 0.000 0.981 126 V CB 0.718 32.566 31.823 0.041 0.000 0.990 126 V HN 0.587 nan 8.190 nan 0.000 0.474 127 I N 3.979 124.498 120.570 -0.085 0.000 2.382 127 I HA 0.377 4.547 4.170 0.000 0.000 0.285 127 I C -0.668 175.383 176.117 -0.110 0.000 1.007 127 I CA -0.087 61.102 61.300 -0.185 0.000 1.142 127 I CB 1.470 39.205 38.000 -0.441 0.000 1.289 127 I HN 0.534 nan 8.210 nan 0.000 0.453 128 D N 8.827 129.199 120.400 -0.046 0.000 2.400 128 D HA 0.292 4.933 4.640 0.000 0.000 0.272 128 D C -1.889 174.427 176.300 0.027 0.000 1.220 128 D CA -1.967 52.031 54.000 -0.004 0.000 0.897 128 D CB 1.728 42.543 40.800 0.026 0.000 1.134 128 D HN 0.115 nan 8.370 nan 0.000 0.507 129 P HA -0.176 nan 4.420 nan 0.000 0.216 129 P C 1.346 178.685 177.300 0.065 0.000 1.157 129 P CA 1.288 64.429 63.100 0.067 0.000 0.880 129 P CB 0.358 32.128 31.700 0.116 0.000 0.791 130 R N -0.850 119.680 120.500 0.051 0.000 2.096 130 R HA -0.135 4.206 4.340 0.000 0.000 0.240 130 R C 1.934 178.270 176.300 0.060 0.000 1.139 130 R CA 1.617 57.744 56.100 0.044 0.000 0.952 130 R CB -0.994 29.320 30.300 0.024 0.000 0.854 130 R HN 0.290 nan 8.270 nan 0.000 0.436 131 N N -1.100 117.641 118.700 0.068 0.000 2.409 131 N HA -0.116 4.624 4.740 0.000 0.000 0.179 131 N C 0.894 176.502 175.510 0.164 0.000 1.032 131 N CA 1.075 54.174 53.050 0.082 0.000 0.898 131 N CB 0.164 38.684 38.487 0.054 0.000 0.971 131 N HN 0.279 nan 8.380 nan 0.000 0.441 132 Y N -1.087 119.217 120.300 0.008 0.000 3.260 132 Y HA 0.280 4.830 4.550 0.000 0.000 0.202 132 Y C 1.500 177.415 175.900 0.025 0.000 0.962 132 Y CA 1.260 59.367 58.100 0.012 0.000 1.582 132 Y CB 0.042 38.505 38.460 0.006 0.000 1.478 132 Y HN 0.069 nan 8.280 nan 0.000 0.384 133 G N 0.814 109.593 108.800 -0.036 0.000 2.284 133 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 133 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 133 G C 0.713 175.444 174.900 -0.282 0.000 0.997 133 G CA 0.937 45.976 45.100 -0.102 0.000 0.621 133 G HN 0.421 nan 8.290 nan 0.000 0.534 134 D N 0.443 120.373 120.400 -0.784 0.000 2.433 134 D HA 0.464 5.104 4.640 0.000 0.000 0.211 134 D C 1.118 176.978 176.300 -0.734 0.000 1.114 134 D CA 1.282 54.884 54.000 -0.664 0.000 0.837 134 D CB 0.738 41.262 40.800 -0.460 0.000 0.984 134 D HN 0.846 nan 8.370 nan 0.000 0.505 135 G N -0.354 107.844 108.800 -1.004 0.000 2.645 135 G HA2 0.500 4.460 3.960 0.000 0.000 0.292 135 G HA3 0.500 4.460 3.960 0.000 0.000 0.292 135 G C -0.232 174.622 174.900 -0.076 0.000 1.415 135 G CA -0.191 44.710 45.100 -0.332 0.000 0.785 135 G HN -0.010 nan 8.290 nan 0.000 0.483 136 V N -2.355 117.577 119.914 0.029 0.000 4.219 136 V HA 0.791 4.912 4.120 0.000 0.000 0.275 136 V C -0.050 176.089 176.094 0.075 0.000 1.240 136 V CA -0.982 61.330 62.300 0.021 0.000 0.821 136 V CB 1.117 32.923 31.823 -0.028 0.000 1.250 136 V HN 0.686 nan 8.190 nan 0.000 0.428 137 I N 0.628 121.211 120.570 0.022 0.000 2.654 137 I HA 0.329 4.499 4.170 0.000 0.000 0.282 137 I C -0.043 176.059 176.117 -0.024 0.000 1.258 137 I CA -0.139 61.170 61.300 0.015 0.000 1.088 137 I CB 1.321 39.335 38.000 0.023 0.000 1.316 137 I HN 0.902 nan 8.210 nan 0.000 0.448 138 A N 6.076 128.880 122.820 -0.027 0.000 3.052 138 A HA 0.311 4.631 4.320 0.000 0.000 0.266 138 A C 1.334 178.880 177.584 -0.063 0.000 1.855 138 A CA -0.027 51.980 52.037 -0.050 0.000 1.473 138 A CB -0.373 18.605 19.000 -0.037 0.000 1.038 138 A HN 0.548 nan 8.150 nan 0.000 0.619 139 V N 0.450 120.315 119.914 -0.082 0.000 2.469 139 V HA -0.098 4.023 4.120 0.000 0.000 0.251 139 V C 0.980 176.999 176.094 -0.125 0.000 1.064 139 V CA 1.604 63.849 62.300 -0.093 0.000 1.066 139 V CB -0.633 31.124 31.823 -0.111 0.000 0.667 139 V HN 0.627 nan 8.190 nan 0.000 0.461 140 K N 0.228 120.526 120.400 -0.171 0.000 2.502 140 K HA 0.477 4.797 4.320 0.000 0.000 0.257 140 K C -1.271 175.243 176.600 -0.143 0.000 0.938 140 K CA -0.584 55.586 56.287 -0.195 0.000 0.819 140 K CB 2.102 34.346 32.500 -0.426 0.000 1.333 140 K HN 0.110 nan 8.250 nan 0.000 0.434 141 N N 2.033 120.682 118.700 -0.085 0.000 2.549 141 N HA 0.258 4.999 4.740 0.000 0.000 0.281 141 N C 0.350 175.853 175.510 -0.012 0.000 1.084 141 N CA -0.314 52.707 53.050 -0.049 0.000 0.862 141 N CB 0.771 39.240 38.487 -0.030 0.000 1.333 141 N HN 0.520 nan 8.380 nan 0.000 0.523 142 L N 1.341 122.563 121.223 -0.002 0.000 2.450 142 L HA 0.011 4.351 4.340 0.000 0.000 0.224 142 L C 0.213 177.095 176.870 0.020 0.000 1.149 142 L CA 0.717 55.581 54.840 0.041 0.000 0.816 142 L CB -0.197 41.885 42.059 0.038 0.000 0.932 142 L HN 0.533 nan 8.230 nan 0.000 0.449 143 N N -0.645 118.058 118.700 0.006 0.000 2.699 143 N HA 0.069 4.810 4.740 0.000 0.000 0.317 143 N C 1.182 176.692 175.510 0.000 0.000 1.661 143 N CA 0.225 53.276 53.050 0.002 0.000 0.979 143 N CB 0.974 39.461 38.487 0.000 0.000 1.329 143 N HN 0.158 nan 8.380 nan 0.000 0.497 144 S N 0.929 116.630 115.700 0.003 0.000 2.335 144 S HA -0.191 4.279 4.470 0.000 0.000 0.216 144 S C 1.727 176.326 174.600 -0.002 0.000 1.032 144 S CA 0.913 59.113 58.200 0.000 0.000 1.000 144 S CB -0.328 62.874 63.200 0.003 0.000 0.928 144 S HN 0.505 nan 8.310 nan 0.000 0.434 145 N N 3.455 122.153 118.700 -0.003 0.000 2.038 145 N HA -0.216 4.525 4.740 0.000 0.000 0.192 145 N C 0.583 176.091 175.510 -0.004 0.000 1.080 145 N CA 1.085 54.132 53.050 -0.005 0.000 0.867 145 N CB -1.678 36.804 38.487 -0.007 0.000 1.055 145 N HN 0.644 nan 8.380 nan 0.000 0.430 146 N N 0.787 119.485 118.700 -0.004 0.000 2.386 146 N HA -0.049 4.691 4.740 0.000 0.000 0.273 146 N C -0.746 174.763 175.510 -0.001 0.000 1.331 146 N CA 0.038 53.086 53.050 -0.003 0.000 0.891 146 N CB 0.149 38.633 38.487 -0.004 0.000 1.139 146 N HN 0.323 nan 8.380 nan 0.000 0.487 147 T N 4.859 119.413 114.554 -0.000 0.000 4.098 147 T HA 0.159 4.510 4.350 0.000 0.000 0.291 147 T C 0.027 174.728 174.700 0.003 0.000 1.440 147 T CA -0.133 61.967 62.100 0.001 0.000 1.164 147 T CB 0.064 68.933 68.868 0.001 0.000 1.313 147 T HN 0.496 nan 8.240 nan 0.000 0.951 148 K N 0.490 120.892 120.400 0.004 0.000 1.730 148 K HA 0.498 4.819 4.320 0.000 0.000 0.299 148 K C 0.989 177.594 176.600 0.008 0.000 0.885 148 K CA -0.492 55.798 56.287 0.006 0.000 0.489 148 K CB -0.013 32.490 32.500 0.004 0.000 3.192 148 K HN 0.042 nan 8.250 nan 0.000 1.133 149 V N 0.743 120.661 119.914 0.008 0.000 3.204 149 V HA 0.066 4.187 4.120 0.000 0.000 0.218 149 V C 1.252 177.345 176.094 -0.001 0.000 1.159 149 V CA 1.162 63.468 62.300 0.009 0.000 1.282 149 V CB -0.103 31.728 31.823 0.014 0.000 1.225 149 V HN 0.741 nan 8.190 nan 0.000 0.509 150 K N 0.544 120.941 120.400 -0.005 0.000 11.238 150 K HA -0.274 4.046 4.320 0.000 0.000 0.527 150 K C 0.313 176.895 176.600 -0.031 0.000 0.396 150 K CA 2.395 58.673 56.287 -0.014 0.000 1.912 150 K CB -1.618 30.875 32.500 -0.011 0.000 0.792 150 K HN 0.520 nan 8.250 nan 0.000 1.257 151 N N 1.916 120.595 118.700 -0.034 0.000 2.422 151 N HA 0.203 4.943 4.740 0.000 0.000 0.266 151 N C -0.770 174.695 175.510 -0.076 0.000 1.007 151 N CA -0.091 52.923 53.050 -0.060 0.000 0.941 151 N CB 1.305 39.769 38.487 -0.038 0.000 1.115 151 N HN 0.248 nan 8.380 nan 0.000 0.492 152 K N 1.717 122.018 120.400 -0.165 0.000 2.340 152 K HA 0.580 4.901 4.320 0.000 0.000 0.244 152 K C -0.344 176.082 176.600 -0.291 0.000 0.973 152 K CA -0.737 55.436 56.287 -0.189 0.000 0.828 152 K CB 2.135 34.495 32.500 -0.233 0.000 1.226 152 K HN 0.346 nan 8.250 nan 0.000 0.437 153 I N 2.384 122.896 120.570 -0.096 0.000 2.362 153 I HA 0.227 4.398 4.170 0.000 0.000 0.289 153 I C 0.239 176.500 176.117 0.241 0.000 0.994 153 I CA -0.315 60.978 61.300 -0.012 0.000 1.158 153 I CB 0.753 38.787 38.000 0.056 0.000 1.315 153 I HN 0.638 nan 8.210 nan 0.000 0.451 154 F N 2.584 122.658 119.950 0.207 0.000 2.678 154 F HA 0.145 4.673 4.527 0.001 0.000 0.291 154 F C 1.164 177.090 175.800 0.209 0.000 1.123 154 F CA 0.032 58.181 58.000 0.248 0.000 1.395 154 F CB 0.953 40.039 39.000 0.143 0.000 1.121 154 F HN 0.463 nan 8.300 nan 0.000 0.592 155 T N 0.077 114.818 114.554 0.312 0.000 2.786 155 T HA 0.515 4.865 4.350 0.000 0.000 0.316 155 T C -1.700 173.077 174.700 0.127 0.000 1.503 155 T CA -0.537 61.684 62.100 0.202 0.000 1.019 155 T CB 1.974 70.955 68.868 0.188 0.000 1.415 155 T HN 0.074 nan 8.240 nan 0.000 0.496 156 M N 2.597 122.255 119.600 0.095 0.000 2.534 156 M HA 0.636 5.117 4.480 0.000 0.000 0.280 156 M C -2.413 173.926 176.300 0.066 0.000 1.217 156 M CA -0.453 54.888 55.300 0.068 0.000 0.893 156 M CB 2.214 34.834 32.600 0.034 0.000 1.730 156 M HN 0.748 nan 8.290 nan 0.000 0.483 157 D N 0.966 121.408 120.400 0.070 0.000 2.602 157 D HA 0.788 5.429 4.640 0.000 0.000 0.236 157 D C -1.666 174.677 176.300 0.071 0.000 1.209 157 D CA 0.317 54.364 54.000 0.079 0.000 0.831 157 D CB 2.555 43.424 40.800 0.115 0.000 1.478 157 D HN 0.787 nan 8.370 nan 0.000 0.438 158 T N -0.508 114.086 114.554 0.066 0.000 2.868 158 T HA 0.783 5.133 4.350 0.000 0.000 0.306 158 T C -0.797 173.947 174.700 0.072 0.000 1.224 158 T CA -0.913 61.222 62.100 0.059 0.000 1.012 158 T CB 1.652 70.535 68.868 0.025 0.000 1.221 158 T HN 0.550 nan 8.240 nan 0.000 0.499 159 N N -0.817 117.927 118.700 0.074 0.000 3.157 159 N HA 0.410 5.150 4.740 0.000 0.000 0.291 159 N C 1.304 176.861 175.510 0.077 0.000 1.515 159 N CA -0.277 52.816 53.050 0.070 0.000 0.807 159 N CB 0.555 39.079 38.487 0.062 0.000 1.672 159 N HN 0.676 nan 8.380 nan 0.000 0.592 160 S N -0.712 115.027 115.700 0.065 0.000 2.392 160 S HA -0.234 4.236 4.470 0.000 0.000 0.232 160 S C 1.117 175.763 174.600 0.078 0.000 1.041 160 S CA 1.847 60.088 58.200 0.068 0.000 1.026 160 S CB -0.955 62.272 63.200 0.046 0.000 0.845 160 S HN 0.990 nan 8.310 nan 0.000 0.465 161 S N -0.481 115.253 115.700 0.057 0.000 2.846 161 S HA 0.521 4.992 4.470 0.000 0.000 0.249 161 S C 0.094 174.720 174.600 0.043 0.000 1.028 161 S CA -0.913 57.319 58.200 0.054 0.000 1.043 161 S CB 0.313 63.528 63.200 0.024 0.000 0.990 161 S HN 0.425 nan 8.310 nan 0.000 0.564 162 R N 0.232 120.761 120.500 0.048 0.000 2.707 162 R HA 0.594 4.935 4.340 0.000 0.000 0.272 162 R C -2.249 174.106 176.300 0.092 0.000 1.011 162 R CA -0.663 55.470 56.100 0.054 0.000 0.893 162 R CB 2.113 32.367 30.300 -0.077 0.000 1.233 162 R HN 0.364 nan 8.270 nan 0.000 0.464 163 L N 3.815 125.135 121.223 0.161 0.000 2.409 163 L HA 0.661 5.001 4.340 0.000 0.000 0.272 163 L C -1.447 175.573 176.870 0.250 0.000 0.980 163 L CA -0.687 54.237 54.840 0.140 0.000 0.826 163 L CB 1.756 43.849 42.059 0.057 0.000 1.268 163 L HN 0.666 nan 8.230 nan 0.000 0.407 164 I N 5.747 126.425 120.570 0.181 0.000 2.619 164 I HA 0.588 4.758 4.170 0.000 0.000 0.292 164 I C -1.252 174.933 176.117 0.114 0.000 1.100 164 I CA -0.692 60.720 61.300 0.187 0.000 1.043 164 I CB 2.159 40.234 38.000 0.125 0.000 1.239 164 I HN 0.452 nan 8.210 nan 0.000 0.420 165 V N 3.570 123.552 119.914 0.114 0.000 2.628 165 V HA 0.892 5.012 4.120 0.000 0.000 0.306 165 V C 0.175 176.297 176.094 0.047 0.000 1.045 165 V CA -0.421 61.925 62.300 0.077 0.000 0.905 165 V CB 1.328 33.196 31.823 0.075 0.000 0.997 165 V HN 0.811 nan 8.190 nan 0.000 0.436 166 G N 3.960 112.796 108.800 0.061 0.000 2.338 166 G HA2 0.609 4.569 3.960 0.000 0.000 0.298 166 G HA3 0.609 4.569 3.960 0.000 0.000 0.298 166 G C -0.618 174.292 174.900 0.015 0.000 1.140 166 G CA -0.732 44.406 45.100 0.063 0.000 0.860 166 G HN 0.743 nan 8.290 nan 0.000 0.470 167 M N 1.487 121.061 119.600 -0.044 0.000 2.811 167 M HA 0.296 4.776 4.480 0.000 0.000 0.303 167 M C 0.503 176.613 176.300 -0.317 0.000 1.227 167 M CA -1.104 54.067 55.300 -0.214 0.000 0.874 167 M CB 1.409 33.923 32.600 -0.144 0.000 1.681 167 M HN 0.673 nan 8.290 nan 0.000 0.500 168 N N 1.025 119.337 118.700 -0.648 0.000 2.204 168 N HA -0.036 4.704 4.740 0.000 0.000 0.232 168 N C -0.255 175.215 175.510 -0.067 0.000 1.340 168 N CA 0.067 52.892 53.050 -0.374 0.000 0.883 168 N CB -0.223 38.066 38.487 -0.329 0.000 1.109 168 N HN 0.730 nan 8.380 nan 0.000 0.470 169 N N -2.425 116.294 118.700 0.033 0.000 2.713 169 N HA -0.234 4.506 4.740 0.000 0.000 0.251 169 N C -0.471 175.061 175.510 0.037 0.000 1.117 169 N CA 1.258 54.325 53.050 0.028 0.000 0.770 169 N CB -1.728 36.757 38.487 -0.004 0.000 1.137 169 N HN 0.786 nan 8.380 nan 0.000 0.566 170 S N -0.918 114.825 115.700 0.071 0.000 3.521 170 S HA -0.280 4.190 4.470 0.000 0.000 0.362 170 S C 0.102 174.726 174.600 0.040 0.000 1.044 170 S CA 1.834 60.072 58.200 0.063 0.000 1.091 170 S CB -0.992 62.232 63.200 0.040 0.000 0.908 170 S HN 0.765 nan 8.310 nan 0.000 0.473 171 Q N -0.573 119.246 119.800 0.031 0.000 2.421 171 Q HA 0.803 5.143 4.340 0.000 0.000 0.280 171 Q C -0.302 175.704 176.000 0.011 0.000 1.085 171 Q CA -0.852 54.966 55.803 0.025 0.000 0.807 171 Q CB 2.164 30.910 28.738 0.013 0.000 1.405 171 Q HN 0.516 nan 8.270 nan 0.000 0.419 172 V N -1.767 118.151 119.914 0.006 0.000 3.019 172 V HA 0.706 4.827 4.120 0.000 0.000 0.317 172 V C -0.859 175.241 176.094 0.009 0.000 1.094 172 V CA -0.720 61.563 62.300 -0.028 0.000 1.000 172 V CB 1.777 33.492 31.823 -0.179 0.000 1.060 172 V HN 0.978 nan 8.190 nan 0.000 0.443 173 Q N 1.828 121.647 119.800 0.032 0.000 2.315 173 Q HA 0.501 4.841 4.340 0.000 0.000 0.273 173 Q C -1.999 174.061 176.000 0.099 0.000 1.053 173 Q CA -0.744 55.057 55.803 -0.005 0.000 0.817 173 Q CB 2.767 31.475 28.738 -0.051 0.000 1.326 173 Q HN 0.988 nan 8.270 nan 0.000 0.423 174 W N 2.868 124.065 121.300 -0.171 0.000 2.962 174 W HA 0.737 5.398 4.660 0.000 0.000 0.341 174 W C -2.067 174.252 176.519 -0.334 0.000 1.155 174 W CA -0.945 56.349 57.345 -0.086 0.000 1.165 174 W CB 0.572 30.007 29.460 -0.042 0.000 1.435 174 W HN 0.497 nan 8.180 nan 0.000 0.546 175 F N 1.360 121.396 119.950 0.143 0.000 2.603 175 F HA 0.531 5.058 4.527 0.000 0.000 0.317 175 F C 0.613 176.523 175.800 0.184 0.000 1.066 175 F CA -1.419 56.577 58.000 -0.007 0.000 0.941 175 F CB 1.824 40.786 39.000 -0.064 0.000 1.291 175 F HN 0.321 nan 8.300 nan 0.000 0.472 176 R N 1.712 122.390 120.500 0.298 0.000 2.500 176 R HA 0.814 5.154 4.340 0.000 0.000 0.275 176 R C -1.655 174.746 176.300 0.169 0.000 1.051 176 R CA -0.582 55.666 56.100 0.245 0.000 1.088 176 R CB 0.902 31.321 30.300 0.199 0.000 1.063 176 R HN 0.696 nan 8.270 nan 0.000 0.511 177 L N 1.839 123.146 121.223 0.141 0.000 2.381 177 L HA 0.487 4.827 4.340 0.000 0.000 0.268 177 L C -2.279 174.686 176.870 0.159 0.000 0.997 177 L CA -2.823 52.113 54.840 0.159 0.000 0.818 177 L CB 2.294 44.451 42.059 0.164 0.000 1.310 177 L HN 0.496 nan 8.230 nan 0.000 0.416 178 P HA 0.084 nan 4.420 nan 0.000 0.268 178 P C -0.353 177.065 177.300 0.197 0.000 1.208 178 P CA -0.143 63.118 63.100 0.269 0.000 0.777 178 P CB 0.513 32.307 31.700 0.157 0.000 0.875 179 L N 1.915 123.266 121.223 0.213 0.000 2.482 179 L HA 0.184 4.525 4.340 0.000 0.000 0.273 179 L C 0.203 177.123 176.870 0.082 0.000 1.228 179 L CA 0.400 55.290 54.840 0.084 0.000 0.827 179 L CB 0.012 42.067 42.059 -0.008 0.000 1.099 179 L HN 0.591 nan 8.230 nan 0.000 0.494 180 C N -0.234 119.101 119.300 0.058 0.000 2.716 180 C HA 0.325 4.786 4.460 0.000 0.000 0.366 180 C C 0.738 175.749 174.990 0.036 0.000 1.073 180 C CA -1.027 58.019 59.018 0.047 0.000 1.260 180 C CB 0.832 28.602 27.740 0.050 0.000 1.755 180 C HN 0.933 nan 8.230 nan 0.000 0.475 181 E N 1.830 122.042 120.200 0.021 0.000 2.352 181 E HA -0.286 4.064 4.350 0.000 0.000 0.203 181 E C 1.228 177.839 176.600 0.018 0.000 1.024 181 E CA 2.264 58.671 56.400 0.012 0.000 0.842 181 E CB -0.324 29.379 29.700 0.005 0.000 0.753 181 E HN 0.880 nan 8.360 nan 0.000 0.508 182 D N 0.434 120.846 120.400 0.020 0.000 2.183 182 D HA -0.131 4.509 4.640 0.000 0.000 0.205 182 D C 0.203 176.511 176.300 0.013 0.000 0.962 182 D CA 0.385 54.392 54.000 0.012 0.000 0.849 182 D CB -0.606 40.198 40.800 0.006 0.000 0.978 182 D HN 0.104 nan 8.370 nan 0.000 0.488 183 D N 0.787 121.207 120.400 0.032 0.000 2.531 183 D HA -0.061 4.579 4.640 0.000 0.000 0.239 183 D C 0.103 176.439 176.300 0.060 0.000 1.144 183 D CA 0.208 54.224 54.000 0.026 0.000 0.869 183 D CB 0.518 41.375 40.800 0.096 0.000 1.160 183 D HN -0.066 nan 8.370 nan 0.000 0.484 184 N N 1.479 120.130 118.700 -0.081 0.000 2.230 184 N HA 0.271 5.011 4.740 0.000 0.000 0.202 184 N C -0.096 175.212 175.510 -0.336 0.000 1.119 184 N CA 0.559 53.560 53.050 -0.082 0.000 0.851 184 N CB 0.481 38.904 38.487 -0.107 0.000 0.990 184 N HN 0.635 nan 8.380 nan 0.000 0.497 185 G N -0.424 107.844 108.800 -0.887 0.000 2.728 185 G HA2 -0.195 3.766 3.960 0.000 0.000 0.686 185 G HA3 -0.195 3.766 3.960 0.000 0.000 0.686 185 G C -0.701 173.549 174.900 -1.083 0.000 1.337 185 G CA -0.515 43.456 45.100 -1.881 0.000 0.861 185 G HN 0.112 nan 8.290 nan 0.000 0.597 186 T N 2.633 116.432 114.554 -1.258 0.000 2.815 186 T HA 0.574 4.925 4.350 0.000 0.000 0.289 186 T C 0.851 175.242 174.700 -0.515 0.000 1.000 186 T CA -0.379 61.179 62.100 -0.904 0.000 0.958 186 T CB 1.023 69.151 68.868 -1.233 0.000 0.944 186 T HN 0.606 nan 8.240 nan 0.000 0.442 187 I N 3.204 123.632 120.570 -0.237 0.000 2.519 187 I HA 0.388 4.558 4.170 0.000 0.000 0.287 187 I C 0.602 176.757 176.117 0.063 0.000 1.047 187 I CA -0.115 61.144 61.300 -0.068 0.000 1.381 187 I CB 0.831 38.794 38.000 -0.062 0.000 1.417 187 I HN 0.577 nan 8.210 nan 0.000 0.540 188 E N 4.160 124.435 120.200 0.125 0.000 2.413 188 E HA 0.287 4.638 4.350 0.000 0.000 0.277 188 E C -1.342 175.345 176.600 0.146 0.000 0.958 188 E CA -0.904 55.607 56.400 0.185 0.000 0.779 188 E CB 1.987 31.892 29.700 0.342 0.000 1.278 188 E HN 0.493 nan 8.360 nan 0.000 0.456 189 E N 0.493 120.776 120.200 0.137 0.000 2.398 189 E HA 0.009 4.360 4.350 0.000 0.000 0.263 189 E C 0.609 177.296 176.600 0.144 0.000 1.046 189 E CA 0.289 56.749 56.400 0.100 0.000 0.908 189 E CB 0.722 30.459 29.700 0.061 0.000 0.963 189 E HN 0.525 nan 8.360 nan 0.000 0.431 190 S N 1.678 117.436 115.700 0.096 0.000 2.501 190 S HA 0.100 4.570 4.470 0.000 0.000 0.220 190 S C 1.533 176.156 174.600 0.039 0.000 0.997 190 S CA 0.195 58.464 58.200 0.115 0.000 0.919 190 S CB 0.276 63.518 63.200 0.070 0.000 0.778 190 S HN 0.887 nan 8.310 nan 0.000 0.523 191 G N 0.748 109.548 108.800 -0.000 0.000 2.159 191 G HA2 -0.208 3.753 3.960 0.000 0.000 0.256 191 G HA3 -0.208 3.753 3.960 0.000 0.000 0.256 191 G C -0.164 174.699 174.900 -0.061 0.000 0.977 191 G CA 0.474 45.545 45.100 -0.047 0.000 0.652 191 G HN 0.556 nan 8.290 nan 0.000 0.531 192 L N -1.288 119.906 121.223 -0.048 0.000 2.354 192 L HA 0.659 4.999 4.340 0.000 0.000 0.269 192 L C 1.085 177.897 176.870 -0.097 0.000 1.005 192 L CA -1.186 53.616 54.840 -0.064 0.000 0.819 192 L CB 1.837 43.878 42.059 -0.030 0.000 1.311 192 L HN -0.044 nan 8.230 nan 0.000 0.423 193 K N 0.590 120.870 120.400 -0.200 0.000 2.323 193 K HA 0.169 4.489 4.320 0.000 0.000 0.197 193 K C -0.423 175.924 176.600 -0.422 0.000 1.043 193 K CA 0.743 56.816 56.287 -0.356 0.000 0.997 193 K CB 0.181 32.350 32.500 -0.552 0.000 0.807 193 K HN 0.294 nan 8.250 nan 0.000 0.497 194 Y N 0.899 121.197 120.300 -0.004 0.000 2.596 194 Y HA 0.204 4.754 4.550 0.001 0.000 0.326 194 Y C 0.473 176.383 175.900 0.016 0.000 1.167 194 Y CA -1.549 56.551 58.100 0.000 0.000 1.246 194 Y CB 0.712 39.163 38.460 -0.015 0.000 1.347 194 Y HN -0.137 nan 8.280 nan 0.000 0.515 195 Q N 1.553 121.490 119.800 0.229 0.000 2.310 195 Q HA -0.032 4.308 4.340 0.000 0.000 0.315 195 Q C -0.851 175.226 176.000 0.128 0.000 1.081 195 Q CA -0.114 55.784 55.803 0.159 0.000 0.981 195 Q CB 0.303 29.096 28.738 0.092 0.000 1.184 195 Q HN 0.380 nan 8.270 nan 0.000 0.389 196 I N 4.531 125.200 120.570 0.166 0.000 2.474 196 I HA 0.045 4.215 4.170 0.000 0.000 0.287 196 I C 1.198 177.389 176.117 0.123 0.000 1.048 196 I CA 0.275 61.658 61.300 0.139 0.000 1.383 196 I CB 1.004 39.106 38.000 0.171 0.000 1.412 196 I HN 0.839 nan 8.210 nan 0.000 0.531 197 R N 2.370 122.913 120.500 0.072 0.000 2.102 197 R HA 0.181 4.522 4.340 0.000 0.000 0.208 197 R C -0.107 176.246 176.300 0.089 0.000 1.131 197 R CA 0.628 56.759 56.100 0.052 0.000 1.054 197 R CB 0.066 30.374 30.300 0.013 0.000 0.954 197 R HN 0.657 nan 8.270 nan 0.000 0.465 198 D N -1.295 119.149 120.400 0.074 0.000 2.579 198 D HA 0.387 5.027 4.640 0.000 0.000 0.257 198 D C -1.630 174.718 176.300 0.081 0.000 1.176 198 D CA -0.582 53.470 54.000 0.086 0.000 0.914 198 D CB 2.384 43.222 40.800 0.064 0.000 1.431 198 D HN -0.196 nan 8.370 nan 0.000 0.454 199 V N 0.160 120.131 119.914 0.095 0.000 3.049 199 V HA 0.943 5.063 4.120 0.000 0.000 0.309 199 V C -1.704 174.470 176.094 0.133 0.000 1.148 199 V CA -0.176 62.186 62.300 0.104 0.000 0.990 199 V CB 1.704 33.578 31.823 0.086 0.000 1.039 199 V HN 0.870 nan 8.190 nan 0.000 0.430 200 A N 5.465 128.396 122.820 0.185 0.000 2.513 200 A HA 0.739 5.059 4.320 0.000 0.000 0.296 200 A C -1.436 176.346 177.584 0.331 0.000 1.052 200 A CA -0.571 51.625 52.037 0.264 0.000 0.714 200 A CB 1.318 20.505 19.000 0.313 0.000 1.279 200 A HN 0.906 nan 8.150 nan 0.000 0.397 201 L N 2.839 124.224 121.223 0.270 0.000 2.416 201 L HA 0.264 4.605 4.340 0.000 0.000 0.272 201 L C 0.235 177.166 176.870 0.101 0.000 1.161 201 L CA -0.277 54.695 54.840 0.219 0.000 0.845 201 L CB 0.562 42.728 42.059 0.179 0.000 1.119 201 L HN 0.623 nan 8.230 nan 0.000 0.464 202 L N 4.089 125.310 121.223 -0.003 0.000 2.483 202 L HA 0.101 4.441 4.340 0.000 0.000 0.275 202 L C -1.892 174.776 176.870 -0.337 0.000 1.220 202 L CA -1.682 52.966 54.840 -0.321 0.000 0.833 202 L CB -0.222 41.767 42.059 -0.117 0.000 1.102 202 L HN 0.364 nan 8.230 nan 0.000 0.490 203 P HA -0.086 nan 4.420 nan 0.000 0.250 203 P C 0.147 177.395 177.300 -0.087 0.000 1.161 203 P CA 0.364 63.310 63.100 -0.256 0.000 0.863 203 P CB 0.428 31.996 31.700 -0.221 0.000 0.827 204 K N 5.710 126.089 120.400 -0.035 0.000 2.920 204 K HA -0.378 3.942 4.320 0.000 0.000 0.240 204 K C 1.476 178.095 176.600 0.033 0.000 0.695 204 K CA 2.815 59.110 56.287 0.013 0.000 1.077 204 K CB -1.474 31.036 32.500 0.016 0.000 0.714 204 K HN 0.410 nan 8.250 nan 0.000 0.771 205 E N 0.476 120.693 120.200 0.029 0.000 2.236 205 E HA -0.266 4.084 4.350 0.000 0.000 0.205 205 E C 2.022 178.660 176.600 0.064 0.000 1.028 205 E CA 2.237 58.661 56.400 0.040 0.000 0.827 205 E CB -0.347 29.372 29.700 0.031 0.000 0.735 205 E HN 0.638 nan 8.360 nan 0.000 0.470 206 Q N 0.578 120.422 119.800 0.073 0.000 2.500 206 Q HA -0.068 4.272 4.340 0.000 0.000 0.213 206 Q C -0.369 175.758 176.000 0.212 0.000 0.974 206 Q CA 0.325 56.206 55.803 0.131 0.000 0.918 206 Q CB -0.020 28.796 28.738 0.130 0.000 0.980 206 Q HN 0.167 nan 8.270 nan 0.000 0.505 207 E N 0.315 120.632 120.200 0.194 0.000 2.216 207 E HA -0.211 4.139 4.350 0.000 0.000 0.162 207 E C -0.025 176.796 176.600 0.367 0.000 1.642 207 E CA 1.231 57.824 56.400 0.322 0.000 0.599 207 E CB -1.449 28.413 29.700 0.271 0.000 1.045 207 E HN 0.516 nan 8.360 nan 0.000 0.308 208 G N 0.236 109.134 108.800 0.164 0.000 2.489 208 G HA2 0.623 4.583 3.960 0.000 0.000 0.305 208 G HA3 0.623 4.583 3.960 0.000 0.000 0.305 208 G C -1.503 173.231 174.900 -0.278 0.000 1.311 208 G CA -0.284 44.566 45.100 -0.417 0.000 0.813 208 G HN 0.330 nan 8.290 nan 0.000 0.480 209 Y N -2.617 117.374 120.300 -0.516 0.000 2.624 209 Y HA 0.853 5.404 4.550 0.000 0.000 0.334 209 Y C -0.421 175.335 175.900 -0.238 0.000 1.155 209 Y CA -1.418 56.532 58.100 -0.249 0.000 1.046 209 Y CB 1.276 39.623 38.460 -0.189 0.000 1.316 209 Y HN 1.275 nan 8.280 nan 0.000 0.457 210 A N 0.943 123.843 122.820 0.134 0.000 2.355 210 A HA 0.790 5.110 4.320 0.000 0.000 0.317 210 A C -1.490 176.141 177.584 0.079 0.000 1.094 210 A CA -0.654 51.394 52.037 0.018 0.000 0.764 210 A CB 0.857 19.891 19.000 0.056 0.000 1.230 210 A HN 0.930 nan 8.150 nan 0.000 0.448 211 C N 2.114 121.415 119.300 0.001 0.000 2.369 211 C HA 0.758 5.218 4.460 0.000 0.000 0.322 211 C C 0.700 175.650 174.990 -0.068 0.000 1.258 211 C CA -0.634 58.394 59.018 0.015 0.000 1.487 211 C CB 0.815 28.590 27.740 0.058 0.000 2.165 211 C HN 0.958 nan 8.230 nan 0.000 0.483 212 S N 2.305 117.976 115.700 -0.048 0.000 2.617 212 S HA 0.844 5.314 4.470 0.000 0.000 0.283 212 S C -0.172 174.406 174.600 -0.036 0.000 1.189 212 S CA -0.398 57.751 58.200 -0.085 0.000 1.036 212 S CB 1.492 64.648 63.200 -0.074 0.000 1.014 212 S HN 0.993 nan 8.310 nan 0.000 0.522 213 S N 0.911 116.586 115.700 -0.042 0.000 2.806 213 S HA 0.514 4.984 4.470 0.000 0.000 0.315 213 S C 0.918 175.518 174.600 0.000 0.000 1.127 213 S CA -0.787 57.416 58.200 0.005 0.000 0.918 213 S CB 0.244 63.465 63.200 0.035 0.000 1.240 213 S HN 1.069 nan 8.310 nan 0.000 0.552 214 I N -1.369 119.208 120.570 0.012 0.000 3.564 214 I HA 0.255 4.425 4.170 0.000 0.000 0.294 214 I C 0.199 176.288 176.117 -0.047 0.000 1.289 214 I CA 0.233 61.514 61.300 -0.030 0.000 1.325 214 I CB -0.455 37.507 38.000 -0.064 0.000 1.039 214 I HN 0.641 nan 8.210 nan 0.000 0.474 215 D N 1.379 121.775 120.400 -0.007 0.000 3.010 215 D HA 0.162 4.802 4.640 0.000 0.000 0.347 215 D C 0.883 177.196 176.300 0.022 0.000 1.340 215 D CA -0.361 53.630 54.000 -0.015 0.000 0.858 215 D CB 0.195 41.001 40.800 0.010 0.000 1.111 215 D HN 0.327 nan 8.370 nan 0.000 0.482 216 G N 2.301 111.125 108.800 0.040 0.000 2.372 216 G HA2 -0.293 3.667 3.960 0.000 0.000 0.290 216 G HA3 -0.293 3.667 3.960 0.000 0.000 0.290 216 G C -0.006 174.888 174.900 -0.009 0.000 0.965 216 G CA 0.690 45.834 45.100 0.073 0.000 1.263 216 G HN 0.865 nan 8.290 nan 0.000 0.498 217 R N -2.378 118.068 120.500 -0.091 0.000 2.690 217 R HA 0.755 5.095 4.340 0.000 0.000 0.269 217 R C -1.647 174.424 176.300 -0.382 0.000 1.037 217 R CA -1.173 54.776 56.100 -0.252 0.000 0.877 217 R CB 1.468 31.670 30.300 -0.164 0.000 1.255 217 R HN 0.385 nan 8.270 nan 0.000 0.467 218 V N 0.573 120.066 119.914 -0.700 0.000 2.686 218 V HA 0.770 4.890 4.120 0.000 0.000 0.306 218 V C -0.773 174.955 176.094 -0.610 0.000 1.065 218 V CA -0.543 61.336 62.300 -0.701 0.000 0.894 218 V CB 1.789 32.989 31.823 -1.039 0.000 1.004 218 V HN 0.980 nan 8.190 nan 0.000 0.424 219 A N 4.472 127.068 122.820 -0.373 0.000 2.342 219 A HA 0.896 5.216 4.320 0.000 0.000 0.323 219 A C -0.956 176.379 177.584 -0.415 0.000 1.125 219 A CA -0.558 51.275 52.037 -0.340 0.000 0.785 219 A CB 1.664 20.535 19.000 -0.214 0.000 1.221 219 A HN 0.700 nan 8.150 nan 0.000 0.463 220 V N 3.191 122.722 119.914 -0.639 0.000 2.384 220 V HA 0.458 4.578 4.120 0.000 0.000 0.287 220 V C -0.302 175.261 176.094 -0.885 0.000 1.020 220 V CA -0.534 61.273 62.300 -0.822 0.000 0.850 220 V CB 1.253 32.377 31.823 -1.164 0.000 0.987 220 V HN 0.946 nan 8.190 nan 0.000 0.436 221 E N 3.011 122.511 120.200 -1.168 0.000 2.320 221 E HA 0.677 5.027 4.350 0.000 0.000 0.264 221 E C -1.554 174.125 176.600 -1.535 0.000 0.923 221 E CA -0.531 55.153 56.400 -1.194 0.000 0.796 221 E CB 2.910 31.840 29.700 -1.282 0.000 1.262 221 E HN 0.450 nan 8.360 nan 0.000 0.428 222 F N 0.146 119.718 119.950 -0.630 0.000 2.565 222 F HA 0.409 4.937 4.527 0.000 0.000 0.313 222 F C -0.124 175.434 175.800 -0.403 0.000 1.091 222 F CA -0.882 56.818 58.000 -0.499 0.000 0.915 222 F CB 1.021 39.895 39.000 -0.210 0.000 1.208 222 F HN 0.285 nan 8.300 nan 0.000 0.453 223 F N 1.874 121.872 119.950 0.081 0.000 2.484 223 F HA 0.293 4.820 4.527 0.000 0.000 0.360 223 F C 0.416 176.250 175.800 0.057 0.000 1.101 223 F CA 0.123 58.132 58.000 0.015 0.000 1.251 223 F CB 0.360 39.258 39.000 -0.169 0.000 1.132 223 F HN 0.379 nan 8.300 nan 0.000 0.570 234 K N 1.419 121.788 120.400 -0.051 0.000 1.991 234 K HA 0.185 4.505 4.320 0.000 0.000 0.208 234 K C 0.498 177.279 176.600 0.302 0.000 1.038 234 K CA 0.617 56.947 56.287 0.071 0.000 0.943 234 K CB -0.181 32.300 32.500 -0.031 0.000 0.736 234 K HN 0.794 nan 8.250 nan 0.000 0.440 235 R N 0.673 121.512 120.500 0.565 0.000 1.200 235 R HA -0.207 4.134 4.340 0.000 0.000 0.419 235 R C -1.369 175.162 176.300 0.384 0.000 1.345 235 R CA 0.786 57.064 56.100 0.297 0.000 1.193 235 R CB -1.053 29.329 30.300 0.138 0.000 3.456 235 R HN 0.393 nan 8.270 nan 0.000 0.497 236 F N 0.312 120.293 119.950 0.052 0.000 2.878 236 F HA 0.800 5.328 4.527 0.000 0.000 0.322 236 F C -1.749 174.087 175.800 0.059 0.000 1.154 236 F CA -0.298 57.740 58.000 0.064 0.000 0.896 236 F CB 0.672 39.731 39.000 0.098 0.000 1.313 236 F HN 0.784 nan 8.300 nan 0.000 0.451 237 A N 1.144 124.097 122.820 0.222 0.000 2.610 237 A HA 0.918 5.238 4.320 0.000 0.000 0.291 237 A C -1.942 175.833 177.584 0.317 0.000 1.086 237 A CA -0.449 51.634 52.037 0.077 0.000 0.677 237 A CB 1.594 20.542 19.000 -0.087 0.000 1.278 237 A HN 1.776 nan 8.150 nan 0.000 0.414 238 F N -1.512 118.395 119.950 -0.071 0.000 2.685 238 F HA 0.861 5.389 4.527 0.000 0.000 0.315 238 F C -0.476 175.247 175.800 -0.128 0.000 1.126 238 F CA -1.216 56.738 58.000 -0.077 0.000 0.950 238 F CB 1.010 39.941 39.000 -0.116 0.000 1.360 238 F HN 0.597 nan 8.300 nan 0.000 0.469 239 R N -0.147 120.370 120.500 0.028 0.000 2.540 239 R HA 0.659 4.999 4.340 0.000 0.000 0.287 239 R C -0.507 175.816 176.300 0.039 0.000 0.980 239 R CA -0.273 55.813 56.100 -0.023 0.000 0.966 239 R CB 1.489 31.828 30.300 0.065 0.000 1.106 239 R HN 1.028 nan 8.270 nan 0.000 0.480 240 C N -1.861 117.463 119.300 0.040 0.000 3.505 240 C HA 0.313 4.774 4.460 0.000 0.000 0.571 240 C C 0.537 175.529 174.990 0.003 0.000 1.337 240 C CA -0.544 58.577 59.018 0.173 0.000 2.562 240 C CB -0.233 27.565 27.740 0.097 0.000 3.703 240 C HN 0.808 nan 8.230 nan 0.000 0.526 241 H N 1.334 120.507 119.070 0.171 0.000 2.471 241 H HA 0.588 5.145 4.556 0.000 0.000 0.234 241 H C -0.161 175.300 175.328 0.223 0.000 1.388 241 H CA 0.199 56.349 56.048 0.170 0.000 1.198 241 H CB 0.161 30.000 29.762 0.127 0.000 1.714 241 H HN 0.494 nan 8.280 nan 0.000 0.536 242 R N 0.738 121.377 120.500 0.231 0.000 2.854 242 R HA 0.608 4.948 4.340 0.000 0.000 0.271 242 R C -1.614 174.786 176.300 0.166 0.000 0.994 242 R CA -0.784 55.442 56.100 0.209 0.000 0.945 242 R CB 1.428 31.805 30.300 0.128 0.000 1.194 242 R HN 0.229 nan 8.270 nan 0.000 0.476 243 L N 2.861 124.173 121.223 0.147 0.000 2.325 243 L HA 0.393 4.733 4.340 0.000 0.000 0.281 243 L C -0.359 176.551 176.870 0.066 0.000 1.004 243 L CA -0.542 54.363 54.840 0.108 0.000 0.823 243 L CB 1.817 43.952 42.059 0.127 0.000 1.236 243 L HN 0.728 nan 8.230 nan 0.000 0.415 244 N N 4.716 123.448 118.700 0.055 0.000 2.807 244 N HA 0.310 5.050 4.740 0.000 0.000 0.259 244 N C -0.559 174.970 175.510 0.030 0.000 1.149 244 N CA -0.432 52.642 53.050 0.040 0.000 1.042 244 N CB 0.424 38.934 38.487 0.039 0.000 1.367 244 N HN 0.491 nan 8.380 nan 0.000 0.516 245 L N 1.830 123.069 121.223 0.026 0.000 2.454 245 L HA 0.168 4.509 4.340 0.000 0.000 0.256 245 L C 1.944 178.822 176.870 0.013 0.000 1.136 245 L CA -0.597 54.255 54.840 0.020 0.000 0.804 245 L CB 0.678 42.748 42.059 0.018 0.000 1.181 245 L HN 0.423 nan 8.230 nan 0.000 0.469 246 K N 0.273 120.680 120.400 0.011 0.000 2.034 246 K HA -0.216 4.104 4.320 0.000 0.000 0.214 246 K C 0.835 177.438 176.600 0.006 0.000 1.051 246 K CA 2.343 58.635 56.287 0.007 0.000 0.931 246 K CB 0.133 32.636 32.500 0.006 0.000 0.715 246 K HN 0.669 nan 8.250 nan 0.000 0.446 247 D N -1.360 119.042 120.400 0.004 0.000 2.615 247 D HA 0.038 4.678 4.640 0.000 0.000 0.259 247 D C 0.176 176.476 176.300 -0.000 0.000 0.999 247 D CA 0.630 54.631 54.000 0.001 0.000 0.938 247 D CB 0.599 41.399 40.800 -0.001 0.000 1.121 247 D HN 0.071 nan 8.370 nan 0.000 0.487 248 T N 2.119 116.671 114.554 -0.003 0.000 2.841 248 T HA 0.301 4.652 4.350 0.000 0.000 0.285 248 T C -0.149 174.546 174.700 -0.008 0.000 0.991 248 T CA -0.792 61.303 62.100 -0.008 0.000 0.966 248 T CB 1.978 70.835 68.868 -0.018 0.000 0.962 248 T HN -0.120 nan 8.240 nan 0.000 0.438 249 N N 1.919 120.615 118.700 -0.006 0.000 2.503 249 N HA 0.333 5.073 4.740 0.000 0.000 0.267 249 N C -0.867 174.626 175.510 -0.029 0.000 1.214 249 N CA -0.572 52.477 53.050 -0.001 0.000 0.959 249 N CB 0.950 39.443 38.487 0.011 0.000 1.142 249 N HN 0.348 nan 8.380 nan 0.000 0.455 250 L N 1.364 122.572 121.223 -0.025 0.000 2.298 250 L HA 0.542 4.883 4.340 0.000 0.000 0.284 250 L C -0.711 176.095 176.870 -0.106 0.000 1.013 250 L CA -0.714 54.060 54.840 -0.110 0.000 0.824 250 L CB 0.906 42.912 42.059 -0.088 0.000 1.221 250 L HN 0.600 nan 8.230 nan 0.000 0.418 251 A N 4.836 127.542 122.820 -0.190 0.000 2.287 251 A HA 0.664 4.985 4.320 0.000 0.000 0.317 251 A C -1.441 176.026 177.584 -0.196 0.000 1.220 251 A CA -0.335 51.645 52.037 -0.095 0.000 0.835 251 A CB 0.231 19.197 19.000 -0.057 0.000 1.180 251 A HN 0.621 nan 8.150 nan 0.000 0.500 252 Y N 2.154 122.463 120.300 0.015 0.000 2.453 252 Y HA 0.475 5.025 4.550 0.000 0.000 0.326 252 Y C -2.142 173.743 175.900 -0.024 0.000 1.186 252 Y CA -2.283 55.815 58.100 -0.004 0.000 1.200 252 Y CB 1.266 39.743 38.460 0.028 0.000 1.247 252 Y HN 0.468 nan 8.280 nan 0.000 0.482 253 P HA 0.065 nan 4.420 nan 0.000 0.271 253 P C -1.026 176.260 177.300 -0.024 0.000 1.216 253 P CA -0.058 63.052 63.100 0.015 0.000 0.776 253 P CB 0.601 32.289 31.700 -0.020 0.000 0.881 254 V N 4.445 124.325 119.914 -0.058 0.000 2.240 254 V HA 0.099 4.219 4.120 0.000 0.000 0.265 254 V C 1.234 177.271 176.094 -0.094 0.000 1.073 254 V CA -0.230 61.985 62.300 -0.142 0.000 0.857 254 V CB -0.068 31.696 31.823 -0.099 0.000 1.114 254 V HN 0.525 nan 8.190 nan 0.000 0.469 255 N N 1.665 120.309 118.700 -0.093 0.000 2.104 255 N HA -0.093 4.648 4.740 0.000 0.000 0.190 255 N C 0.893 176.398 175.510 -0.007 0.000 1.024 255 N CA 1.079 54.109 53.050 -0.033 0.000 0.853 255 N CB 0.220 38.691 38.487 -0.027 0.000 1.008 255 N HN 0.569 nan 8.380 nan 0.000 0.424 256 S N -0.169 115.514 115.700 -0.029 0.000 2.619 256 S HA 0.622 5.092 4.470 0.000 0.000 0.280 256 S C -0.959 173.648 174.600 0.011 0.000 1.150 256 S CA -0.908 57.294 58.200 0.003 0.000 0.978 256 S CB 0.618 63.819 63.200 0.001 0.000 1.041 256 S HN 0.210 nan 8.310 nan 0.000 0.485 257 I N 1.251 121.836 120.570 0.026 0.000 2.689 257 I HA 0.887 5.057 4.170 0.000 0.000 0.299 257 I C -0.877 175.258 176.117 0.030 0.000 1.059 257 I CA -0.644 60.672 61.300 0.027 0.000 1.055 257 I CB 2.137 40.124 38.000 -0.021 0.000 1.243 257 I HN 0.718 nan 8.210 nan 0.000 0.425 258 E N 3.445 123.658 120.200 0.021 0.000 2.388 258 E HA 0.433 4.783 4.350 0.000 0.000 0.282 258 E C -2.050 174.600 176.600 0.084 0.000 1.026 258 E CA -0.631 55.809 56.400 0.066 0.000 0.820 258 E CB 1.947 31.705 29.700 0.097 0.000 1.226 258 E HN 0.569 nan 8.360 nan 0.000 0.432 259 F N 1.543 121.650 119.950 0.262 0.000 2.379 259 F HA 0.320 4.847 4.527 0.001 0.000 0.332 259 F C 0.873 176.837 175.800 0.273 0.000 1.096 259 F CA -0.350 57.846 58.000 0.326 0.000 1.105 259 F CB 1.616 40.767 39.000 0.252 0.000 1.189 259 F HN 0.336 nan 8.300 nan 0.000 0.515 260 S N 3.035 119.058 115.700 0.538 0.000 2.565 260 S HA 0.263 4.734 4.470 0.000 0.000 0.274 260 S C -1.815 172.923 174.600 0.230 0.000 1.309 260 S CA -1.140 57.262 58.200 0.336 0.000 1.043 260 S CB 1.358 64.797 63.200 0.398 0.000 0.939 260 S HN 0.489 nan 8.310 nan 0.000 0.504 261 P HA -0.089 nan 4.420 nan 0.000 0.219 261 P C 1.299 178.592 177.300 -0.013 0.000 1.150 261 P CA 0.660 63.806 63.100 0.077 0.000 0.814 261 P CB 0.202 31.945 31.700 0.072 0.000 0.787 262 R N 0.500 120.934 120.500 -0.110 0.000 2.089 262 R HA -0.105 4.236 4.340 0.000 0.000 0.222 262 R C 2.347 178.418 176.300 -0.382 0.000 1.151 262 R CA 1.808 57.711 56.100 -0.328 0.000 0.908 262 R CB -1.509 28.434 30.300 -0.596 0.000 0.813 262 R HN 0.200 nan 8.270 nan 0.000 0.440 263 H N 1.137 120.037 119.070 -0.283 0.000 2.533 263 H HA 0.228 4.784 4.556 0.000 0.000 0.271 263 H C -0.060 174.995 175.328 -0.455 0.000 1.000 263 H CA 0.325 56.020 56.048 -0.588 0.000 1.149 263 H CB 0.073 29.002 29.762 -1.387 0.000 1.375 263 H HN 0.303 nan 8.280 nan 0.000 0.582 264 K N 0.302 120.701 120.400 -0.003 0.000 3.077 264 K HA -0.178 4.142 4.320 0.000 0.000 0.264 264 K C -0.591 176.352 176.600 0.572 0.000 1.008 264 K CA 0.365 56.807 56.287 0.258 0.000 0.740 264 K CB -1.832 30.764 32.500 0.159 0.000 1.273 264 K HN 0.279 nan 8.250 nan 0.000 0.477 265 F N 0.094 120.363 119.950 0.531 0.000 2.378 265 F HA 0.349 4.876 4.527 0.000 0.000 0.325 265 F C 0.811 176.895 175.800 0.472 0.000 1.097 265 F CA -1.656 56.607 58.000 0.439 0.000 1.079 265 F CB 0.761 39.939 39.000 0.297 0.000 1.240 265 F HN -0.041 nan 8.300 nan 0.000 0.519 266 L N 2.798 124.266 121.223 0.408 0.000 2.282 266 L HA 0.392 4.732 4.340 0.000 0.000 0.288 266 L C -1.549 175.428 176.870 0.178 0.000 1.033 266 L CA -0.563 54.301 54.840 0.040 0.000 0.807 266 L CB 0.313 42.247 42.059 -0.209 0.000 1.209 266 L HN 0.285 nan 8.230 nan 0.000 0.423 267 Y N 2.475 122.883 120.300 0.181 0.000 2.331 267 Y HA 0.624 5.174 4.550 0.000 0.000 0.338 267 Y C 0.434 176.472 175.900 0.231 0.000 0.992 267 Y CA -0.709 57.561 58.100 0.284 0.000 1.121 267 Y CB 1.864 40.463 38.460 0.231 0.000 1.184 267 Y HN 0.680 nan 8.280 nan 0.000 0.469 268 T N -0.049 114.788 114.554 0.471 0.000 2.829 268 T HA 0.909 5.259 4.350 0.000 0.000 0.280 268 T C -0.606 174.284 174.700 0.316 0.000 0.999 268 T CA -0.953 61.372 62.100 0.374 0.000 0.983 268 T CB 1.703 70.884 68.868 0.522 0.000 0.968 268 T HN 0.771 nan 8.240 nan 0.000 0.446 269 A N 1.964 124.791 122.820 0.012 0.000 2.330 269 A HA 0.903 5.224 4.320 0.000 0.000 0.313 269 A C 0.294 177.623 177.584 -0.425 0.000 1.124 269 A CA -0.610 51.358 52.037 -0.115 0.000 0.774 269 A CB 1.108 20.070 19.000 -0.063 0.000 1.198 269 A HN 1.314 nan 8.150 nan 0.000 0.465 270 G N -0.340 108.095 108.800 -0.609 0.000 2.735 270 G HA2 0.480 4.440 3.960 0.000 0.000 0.301 270 G HA3 0.480 4.440 3.960 0.000 0.000 0.301 270 G C 0.402 175.186 174.900 -0.193 0.000 1.279 270 G CA -0.203 44.596 45.100 -0.502 0.000 1.019 270 G HN 0.595 nan 8.290 nan 0.000 0.497 271 S N 0.014 115.650 115.700 -0.105 0.000 2.701 271 S HA 0.005 4.475 4.470 0.000 0.000 0.220 271 S C 1.235 175.658 174.600 -0.295 0.000 0.954 271 S CA 0.627 58.784 58.200 -0.072 0.000 0.936 271 S CB -0.038 63.209 63.200 0.077 0.000 0.777 271 S HN 0.712 nan 8.310 nan 0.000 0.518 272 D N 0.318 120.417 120.400 -0.501 0.000 2.349 272 D HA 0.156 4.796 4.640 0.000 0.000 0.214 272 D C 1.222 177.336 176.300 -0.310 0.000 1.063 272 D CA 0.537 54.013 54.000 -0.874 0.000 0.847 272 D CB -0.459 39.862 40.800 -0.798 0.000 0.933 272 D HN 0.301 nan 8.370 nan 0.000 0.513 273 G N 0.706 109.416 108.800 -0.151 0.000 2.153 273 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 273 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 273 G C 0.068 175.030 174.900 0.104 0.000 0.994 273 G CA 0.377 45.463 45.100 -0.023 0.000 0.698 273 G HN 0.458 nan 8.290 nan 0.000 0.521 274 I N 0.142 120.800 120.570 0.147 0.000 2.603 274 I HA 0.562 4.732 4.170 0.000 0.000 0.300 274 I C 0.318 176.675 176.117 0.401 0.000 1.017 274 I CA -1.206 60.246 61.300 0.253 0.000 1.098 274 I CB 1.922 40.025 38.000 0.172 0.000 1.279 274 I HN -0.071 nan 8.210 nan 0.000 0.437 275 I N 4.006 124.840 120.570 0.439 0.000 2.362 275 I HA 0.287 4.457 4.170 0.000 0.000 0.289 275 I C -0.256 176.171 176.117 0.516 0.000 0.994 275 I CA 0.007 61.593 61.300 0.477 0.000 1.158 275 I CB 1.623 39.833 38.000 0.350 0.000 1.315 275 I HN 0.517 nan 8.210 nan 0.000 0.451 276 S N 4.602 120.581 115.700 0.464 0.000 2.621 276 S HA 0.465 4.935 4.470 0.000 0.000 0.302 276 S C -0.925 173.683 174.600 0.013 0.000 1.093 276 S CA -0.559 57.726 58.200 0.142 0.000 1.017 276 S CB 2.087 65.334 63.200 0.079 0.000 1.077 276 S HN 0.709 nan 8.310 nan 0.000 0.517 277 C N 2.889 121.898 119.300 -0.484 0.000 2.417 277 C HA 0.870 5.330 4.460 0.000 0.000 0.324 277 C C -1.835 172.645 174.990 -0.851 0.000 1.240 277 C CA -0.688 57.951 59.018 -0.632 0.000 1.632 277 C CB -0.632 26.760 27.740 -0.580 0.000 2.241 277 C HN 0.877 nan 8.230 nan 0.000 0.499 278 W N 3.941 125.064 121.300 -0.295 0.000 3.032 278 W HA 0.437 5.097 4.660 0.000 0.000 0.335 278 W C -0.242 176.142 176.519 -0.225 0.000 1.154 278 W CA -0.577 56.625 57.345 -0.237 0.000 1.204 278 W CB 0.851 30.241 29.460 -0.117 0.000 1.416 278 W HN 0.623 nan 8.180 nan 0.000 0.521 279 N N 2.780 121.459 118.700 -0.034 0.000 2.621 279 N HA 0.201 4.941 4.740 0.000 0.000 0.237 279 N C 0.368 175.948 175.510 0.117 0.000 0.997 279 N CA -0.120 52.925 53.050 -0.007 0.000 0.918 279 N CB 0.790 39.153 38.487 -0.206 0.000 1.122 279 N HN 0.638 nan 8.380 nan 0.000 0.510 280 L N 2.015 123.395 121.223 0.261 0.000 2.353 280 L HA -0.167 4.173 4.340 0.000 0.000 0.220 280 L C 2.057 179.058 176.870 0.217 0.000 1.133 280 L CA 1.026 56.044 54.840 0.296 0.000 0.798 280 L CB -0.017 42.325 42.059 0.472 0.000 0.922 280 L HN 0.527 nan 8.230 nan 0.000 0.445 281 Q N -0.336 119.575 119.800 0.186 0.000 2.020 281 Q HA -0.143 4.197 4.340 0.000 0.000 0.198 281 Q C 2.127 178.143 176.000 0.027 0.000 0.974 281 Q CA 2.005 57.880 55.803 0.119 0.000 0.829 281 Q CB -0.185 28.637 28.738 0.140 0.000 0.894 281 Q HN 0.547 nan 8.270 nan 0.000 0.433 282 T N -2.175 112.386 114.554 0.012 0.000 3.107 282 T HA 0.166 4.516 4.350 0.000 0.000 0.249 282 T C -0.005 174.646 174.700 -0.081 0.000 1.096 282 T CA -0.415 61.662 62.100 -0.039 0.000 1.012 282 T CB 0.009 68.854 68.868 -0.038 0.000 0.977 282 T HN 0.153 nan 8.240 nan 0.000 0.527 283 R N 1.056 121.502 120.500 -0.090 0.000 2.709 283 R HA -0.147 4.193 4.340 0.000 0.000 0.275 283 R C -0.622 175.615 176.300 -0.104 0.000 0.947 283 R CA 0.655 56.670 56.100 -0.142 0.000 0.784 283 R CB -1.397 28.754 30.300 -0.248 0.000 2.000 283 R HN 0.675 nan 8.270 nan 0.000 0.517 284 K N 1.455 121.814 120.400 -0.070 0.000 2.580 284 K HA 0.129 4.449 4.320 0.000 0.000 0.258 284 K C -1.061 175.466 176.600 -0.122 0.000 0.936 284 K CA -0.889 55.353 56.287 -0.074 0.000 0.852 284 K CB 1.483 33.913 32.500 -0.116 0.000 1.329 284 K HN 0.213 nan 8.250 nan 0.000 0.430 285 K N 5.072 125.356 120.400 -0.193 0.000 2.447 285 K HA 0.062 4.383 4.320 0.000 0.000 0.281 285 K C 0.406 176.683 176.600 -0.538 0.000 1.031 285 K CA 0.062 55.943 56.287 -0.676 0.000 1.019 285 K CB 0.452 32.439 32.500 -0.856 0.000 0.918 285 K HN 0.592 nan 8.250 nan 0.000 0.476 286 I N 3.416 123.608 120.570 -0.629 0.000 2.429 286 I HA -0.085 4.086 4.170 0.000 0.000 0.247 286 I C 0.380 176.224 176.117 -0.455 0.000 1.099 286 I CA 0.777 61.774 61.300 -0.505 0.000 1.422 286 I CB 0.023 37.674 38.000 -0.581 0.000 1.112 286 I HN 0.730 nan 8.210 nan 0.000 0.430 287 K N -0.144 119.936 120.400 -0.532 0.000 2.658 287 K HA 0.327 4.647 4.320 0.000 0.000 0.293 287 K C -1.634 174.694 176.600 -0.455 0.000 1.026 287 K CA -0.839 55.171 56.287 -0.461 0.000 0.871 287 K CB 1.267 33.490 32.500 -0.460 0.000 1.524 287 K HN -0.246 nan 8.250 nan 0.000 0.400 288 N N 1.125 119.608 118.700 -0.362 0.000 2.491 288 N HA 0.370 5.110 4.740 0.000 0.000 0.274 288 N C -1.235 174.163 175.510 -0.188 0.000 1.023 288 N CA -0.446 52.479 53.050 -0.208 0.000 0.902 288 N CB 0.757 39.144 38.487 -0.168 0.000 1.267 288 N HN 0.354 nan 8.380 nan 0.000 0.503 289 F N 1.294 121.205 119.950 -0.065 0.000 2.539 289 F HA 0.229 4.756 4.527 0.000 0.000 0.340 289 F C 1.640 177.285 175.800 -0.259 0.000 1.185 289 F CA -0.425 57.501 58.000 -0.123 0.000 1.333 289 F CB 0.414 39.383 39.000 -0.052 0.000 1.152 289 F HN 0.368 nan 8.300 nan 0.000 0.602 290 A N 2.501 125.219 122.820 -0.170 0.000 2.511 290 A HA 0.121 4.442 4.320 0.000 0.000 0.242 290 A C 0.361 177.664 177.584 -0.469 0.000 1.069 290 A CA -0.584 51.294 52.037 -0.265 0.000 0.763 290 A CB -0.120 18.739 19.000 -0.234 0.000 1.001 290 A HN 0.765 nan 8.150 nan 0.000 0.498 291 K N 1.677 121.909 120.400 -0.280 0.000 2.511 291 K HA 0.024 4.345 4.320 0.000 0.000 0.280 291 K C -0.161 176.238 176.600 -0.335 0.000 1.008 291 K CA 0.366 56.519 56.287 -0.224 0.000 1.050 291 K CB -0.026 32.413 32.500 -0.101 0.000 0.889 291 K HN 0.608 nan 8.250 nan 0.000 0.484 292 F N 2.762 122.610 119.950 -0.169 0.000 2.187 292 F HA -0.086 4.441 4.527 0.000 0.000 0.295 292 F C 0.972 176.685 175.800 -0.145 0.000 1.091 292 F CA 0.862 58.688 58.000 -0.291 0.000 1.308 292 F CB -0.141 38.496 39.000 -0.606 0.000 1.030 292 F HN 0.745 nan 8.300 nan 0.000 0.487 293 N N -2.519 116.238 118.700 0.095 0.000 3.505 293 N HA 0.082 4.822 4.740 0.000 0.000 0.349 293 N C -0.234 175.303 175.510 0.046 0.000 1.491 293 N CA -0.546 52.553 53.050 0.082 0.000 0.859 293 N CB 0.162 38.734 38.487 0.141 0.000 2.068 293 N HN -0.308 nan 8.380 nan 0.000 0.500 294 E N -0.352 119.874 120.200 0.043 0.000 2.502 294 E HA 0.222 4.573 4.350 0.000 0.000 0.194 294 E C -0.880 175.728 176.600 0.013 0.000 1.062 294 E CA 0.339 56.753 56.400 0.023 0.000 0.867 294 E CB -0.239 29.477 29.700 0.027 0.000 0.888 294 E HN 0.355 nan 8.360 nan 0.000 0.510 295 D N -0.987 119.422 120.400 0.015 0.000 2.340 295 D HA 0.262 4.903 4.640 0.000 0.000 0.243 295 D C -0.222 176.056 176.300 -0.037 0.000 0.988 295 D CA -0.503 53.491 54.000 -0.009 0.000 0.959 295 D CB 1.592 42.388 40.800 -0.005 0.000 1.226 295 D HN -0.223 nan 8.370 nan 0.000 0.509 296 S N -0.045 115.615 115.700 -0.066 0.000 2.585 296 S HA 0.208 4.678 4.470 0.000 0.000 0.273 296 S C 0.157 174.689 174.600 -0.112 0.000 1.339 296 S CA -0.686 57.459 58.200 -0.091 0.000 1.028 296 S CB 0.943 64.085 63.200 -0.096 0.000 0.906 296 S HN 0.169 nan 8.310 nan 0.000 0.528 297 V N 3.764 123.609 119.914 -0.114 0.000 2.385 297 V HA 0.136 4.257 4.120 0.000 0.000 0.269 297 V C 1.008 177.017 176.094 -0.141 0.000 1.043 297 V CA -0.228 61.983 62.300 -0.149 0.000 0.906 297 V CB 0.835 32.574 31.823 -0.139 0.000 0.995 297 V HN 0.850 nan 8.190 nan 0.000 0.467 298 V N 1.687 121.505 119.914 -0.159 0.000 3.660 298 V HA 0.512 4.633 4.120 0.000 0.000 0.276 298 V C 0.324 176.384 176.094 -0.056 0.000 1.317 298 V CA 0.340 62.570 62.300 -0.116 0.000 1.097 298 V CB 0.022 31.705 31.823 -0.234 0.000 0.863 298 V HN 0.667 nan 8.190 nan 0.000 0.438 299 K N 1.032 121.380 120.400 -0.087 0.000 2.572 299 K HA 0.717 5.037 4.320 0.000 0.000 0.263 299 K C -1.324 175.215 176.600 -0.103 0.000 0.932 299 K CA -0.345 55.910 56.287 -0.053 0.000 0.838 299 K CB 2.126 34.617 32.500 -0.014 0.000 1.366 299 K HN 0.500 nan 8.250 nan 0.000 0.425 300 I N -0.394 120.124 120.570 -0.086 0.000 2.865 300 I HA 0.962 5.133 4.170 0.000 0.000 0.302 300 I C -1.272 174.775 176.117 -0.117 0.000 1.140 300 I CA -1.179 60.037 61.300 -0.140 0.000 1.021 300 I CB 2.596 40.514 38.000 -0.136 0.000 1.233 300 I HN 0.575 nan 8.210 nan 0.000 0.427 301 A N 3.740 126.452 122.820 -0.180 0.000 2.375 301 A HA 0.749 5.070 4.320 0.000 0.000 0.295 301 A C -1.148 176.287 177.584 -0.248 0.000 1.066 301 A CA -0.449 51.502 52.037 -0.143 0.000 0.722 301 A CB 1.227 20.169 19.000 -0.096 0.000 1.206 301 A HN 0.832 nan 8.150 nan 0.000 0.435 302 C N 2.419 121.606 119.300 -0.189 0.000 2.322 302 C HA 0.875 5.335 4.460 0.000 0.000 0.324 302 C C 0.902 175.858 174.990 -0.057 0.000 1.284 302 C CA -0.252 58.618 59.018 -0.247 0.000 1.606 302 C CB 0.494 28.113 27.740 -0.202 0.000 2.251 302 C HN 1.030 nan 8.230 nan 0.000 0.502 303 S N 1.500 117.186 115.700 -0.022 0.000 2.810 303 S HA 0.443 4.913 4.470 0.000 0.000 0.315 303 S C 0.405 175.102 174.600 0.162 0.000 1.138 303 S CA -0.505 57.745 58.200 0.083 0.000 0.889 303 S CB 0.847 64.097 63.200 0.083 0.000 1.236 303 S HN 0.625 nan 8.310 nan 0.000 0.548 304 D N 1.171 121.647 120.400 0.128 0.000 2.116 304 D HA -0.123 4.517 4.640 0.000 0.000 0.193 304 D C 1.188 177.560 176.300 0.120 0.000 0.998 304 D CA 1.564 55.619 54.000 0.091 0.000 0.836 304 D CB -0.297 40.546 40.800 0.073 0.000 0.951 304 D HN 0.518 nan 8.370 nan 0.000 0.449 305 N N 0.250 119.054 118.700 0.174 0.000 2.436 305 N HA 0.095 4.835 4.740 0.000 0.000 0.178 305 N C 1.246 176.923 175.510 0.278 0.000 1.026 305 N CA 0.159 53.331 53.050 0.203 0.000 0.880 305 N CB 0.998 39.621 38.487 0.227 0.000 1.061 305 N HN 0.362 nan 8.380 nan 0.000 0.434 306 I N -2.058 118.571 120.570 0.098 0.000 3.023 306 I HA 0.552 4.722 4.170 0.000 0.000 0.312 306 I C -0.975 174.815 176.117 -0.545 0.000 1.056 306 I CA -1.045 60.149 61.300 -0.176 0.000 1.033 306 I CB 2.491 40.113 38.000 -0.630 0.000 1.233 306 I HN -0.211 nan 8.210 nan 0.000 0.462 307 L N 3.951 124.682 121.223 -0.819 0.000 2.415 307 L HA 0.488 4.828 4.340 0.000 0.000 0.268 307 L C -1.205 175.283 176.870 -0.637 0.000 0.984 307 L CA -0.370 53.886 54.840 -0.972 0.000 0.853 307 L CB 1.254 42.465 42.059 -1.414 0.000 1.215 307 L HN 0.945 nan 8.230 nan 0.000 0.419 308 C N 6.597 125.596 119.300 -0.502 0.000 2.350 308 C HA 0.793 5.253 4.460 0.000 0.000 0.348 308 C C -0.107 174.679 174.990 -0.339 0.000 1.260 308 C CA -0.624 58.151 59.018 -0.404 0.000 1.966 308 C CB 0.125 27.666 27.740 -0.332 0.000 2.380 308 C HN 0.775 nan 8.230 nan 0.000 0.535 309 L N 4.446 125.472 121.223 -0.329 0.000 2.376 309 L HA 1.057 5.397 4.340 0.000 0.000 0.258 309 L C -0.505 176.221 176.870 -0.240 0.000 1.013 309 L CA -0.559 54.088 54.840 -0.321 0.000 0.822 309 L CB 1.762 43.521 42.059 -0.499 0.000 1.388 309 L HN 0.757 nan 8.230 nan 0.000 0.413 310 A N 0.418 123.113 122.820 -0.209 0.000 2.449 310 A HA 0.857 5.177 4.320 0.000 0.000 0.302 310 A C -0.467 177.018 177.584 -0.164 0.000 1.048 310 A CA -0.129 51.819 52.037 -0.148 0.000 0.708 310 A CB 1.705 20.634 19.000 -0.118 0.000 1.274 310 A HN 0.913 nan 8.150 nan 0.000 0.410 311 T N -0.638 113.851 114.554 -0.108 0.000 2.823 311 T HA 0.797 5.147 4.350 0.000 0.000 0.279 311 T C -0.192 174.424 174.700 -0.141 0.000 0.998 311 T CA -0.516 61.515 62.100 -0.115 0.000 0.994 311 T CB 1.269 70.123 68.868 -0.023 0.000 0.960 311 T HN 0.595 nan 8.240 nan 0.000 0.448 312 S N 1.393 116.959 115.700 -0.222 0.000 2.549 312 S HA 0.429 4.899 4.470 0.000 0.000 0.280 312 S C -1.217 173.288 174.600 -0.158 0.000 1.109 312 S CA -0.881 57.154 58.200 -0.274 0.000 0.905 312 S CB 1.766 64.520 63.200 -0.742 0.000 1.081 312 S HN 0.886 nan 8.310 nan 0.000 0.477 313 D N 2.163 122.547 120.400 -0.027 0.000 2.338 313 D HA 0.158 4.798 4.640 0.000 0.000 0.255 313 D C -0.228 176.145 176.300 0.122 0.000 1.237 313 D CA -0.002 54.023 54.000 0.042 0.000 0.883 313 D CB 0.653 41.503 40.800 0.083 0.000 1.087 313 D HN 0.586 nan 8.370 nan 0.000 0.485 314 D N 0.935 121.300 120.400 -0.057 0.000 2.501 314 D HA -0.079 4.561 4.640 0.000 0.000 0.224 314 D C 1.334 177.247 176.300 -0.645 0.000 1.202 314 D CA -0.123 53.623 54.000 -0.423 0.000 0.829 314 D CB -0.349 40.275 40.800 -0.294 0.000 1.023 314 D HN 0.314 nan 8.370 nan 0.000 0.499 315 T N -1.390 113.017 114.554 -0.245 0.000 2.946 315 T HA -0.208 4.142 4.350 0.000 0.000 0.271 315 T C 1.699 176.302 174.700 -0.162 0.000 1.104 315 T CA 0.818 62.823 62.100 -0.158 0.000 1.114 315 T CB -1.273 67.577 68.868 -0.031 0.000 0.867 315 T HN 0.318 nan 8.240 nan 0.000 0.513 316 F N 2.585 122.520 119.950 -0.025 0.000 2.494 316 F HA 0.134 4.661 4.527 0.000 0.000 0.298 316 F C 1.981 177.742 175.800 -0.065 0.000 1.106 316 F CA 0.441 58.409 58.000 -0.053 0.000 1.452 316 F CB -0.747 38.202 39.000 -0.085 0.000 1.085 316 F HN 0.244 nan 8.300 nan 0.000 0.569 317 K N 1.089 121.234 120.400 -0.425 0.000 2.515 317 K HA -0.046 4.274 4.320 0.000 0.000 0.196 317 K C 0.889 177.422 176.600 -0.113 0.000 1.038 317 K CA 1.468 57.613 56.287 -0.237 0.000 0.967 317 K CB -0.852 31.437 32.500 -0.352 0.000 0.780 317 K HN 0.462 nan 8.250 nan 0.000 0.483 318 T N -2.741 111.761 114.554 -0.087 0.000 3.084 318 T HA 0.182 4.532 4.350 0.000 0.000 0.270 318 T C 0.034 174.718 174.700 -0.026 0.000 1.008 318 T CA -0.779 61.284 62.100 -0.062 0.000 0.900 318 T CB -0.182 68.643 68.868 -0.072 0.000 1.084 318 T HN -0.011 nan 8.240 nan 0.000 0.538 319 N N 1.698 120.401 118.700 0.006 0.000 2.381 319 N HA 0.499 5.239 4.740 0.000 0.000 0.241 319 N C 1.446 176.956 175.510 -0.000 0.000 1.279 319 N CA 0.454 53.515 53.050 0.018 0.000 0.896 319 N CB 0.580 39.097 38.487 0.049 0.000 1.118 319 N HN 0.323 nan 8.380 nan 0.000 0.438 320 A N 0.191 123.009 122.820 -0.003 0.000 1.970 320 A HA 0.418 4.739 4.320 0.000 0.000 0.216 320 A C 0.610 178.188 177.584 -0.011 0.000 1.170 320 A CA 1.560 53.591 52.037 -0.010 0.000 0.645 320 A CB -0.189 18.806 19.000 -0.010 0.000 0.816 320 A HN 0.721 nan 8.150 nan 0.000 0.447 321 A N -1.243 121.573 122.820 -0.008 0.000 2.594 321 A HA 0.563 4.883 4.320 0.000 0.000 0.291 321 A C 0.688 178.263 177.584 -0.014 0.000 1.105 321 A CA -0.051 51.978 52.037 -0.013 0.000 0.694 321 A CB 0.010 19.002 19.000 -0.013 0.000 1.291 321 A HN 0.661 nan 8.150 nan 0.000 0.410 322 I N -1.666 118.890 120.570 -0.024 0.000 2.614 322 I HA -0.043 4.127 4.170 0.000 0.000 0.258 322 I C 0.987 177.080 176.117 -0.041 0.000 1.189 322 I CA 1.748 63.025 61.300 -0.039 0.000 1.462 322 I CB -0.318 37.653 38.000 -0.050 0.000 1.092 322 I HN 0.597 nan 8.210 nan 0.000 0.442 323 D N 0.701 121.084 120.400 -0.029 0.000 2.328 323 D HA -0.044 4.597 4.640 0.000 0.000 0.226 323 D C 0.523 176.810 176.300 -0.021 0.000 1.066 323 D CA -0.093 53.891 54.000 -0.026 0.000 0.861 323 D CB -0.221 40.567 40.800 -0.020 0.000 0.912 323 D HN 0.538 nan 8.370 nan 0.000 0.521 324 Q N 1.025 120.814 119.800 -0.017 0.000 2.311 324 Q HA 0.104 4.445 4.340 0.000 0.000 0.272 324 Q C -0.141 175.852 176.000 -0.011 0.000 1.012 324 Q CA 0.416 56.214 55.803 -0.009 0.000 0.891 324 Q CB 0.853 29.591 28.738 0.000 0.000 1.201 324 Q HN 0.067 nan 8.270 nan 0.000 0.391 325 T N 3.728 118.278 114.554 -0.007 0.000 2.919 325 T HA 0.456 4.806 4.350 0.000 0.000 0.302 325 T C 0.014 174.715 174.700 0.002 0.000 1.031 325 T CA -0.005 62.091 62.100 -0.006 0.000 1.127 325 T CB 0.278 69.144 68.868 -0.003 0.000 0.952 325 T HN 0.499 nan 8.240 nan 0.000 0.540 326 I N 1.669 122.241 120.570 0.003 0.000 2.735 326 I HA 0.247 4.417 4.170 0.000 0.000 0.287 326 I C -1.233 174.896 176.117 0.020 0.000 1.452 326 I CA -0.537 60.773 61.300 0.018 0.000 1.061 326 I CB 1.705 39.727 38.000 0.036 0.000 1.383 326 I HN 0.540 nan 8.210 nan 0.000 0.425 327 E N 7.250 127.466 120.200 0.027 0.000 2.197 327 E HA 0.531 4.881 4.350 0.000 0.000 0.281 327 E C -1.298 175.330 176.600 0.046 0.000 0.995 327 E CA -0.706 55.711 56.400 0.030 0.000 0.808 327 E CB 1.992 31.707 29.700 0.025 0.000 1.093 327 E HN 0.452 nan 8.360 nan 0.000 0.394 328 L N 3.068 124.324 121.223 0.055 0.000 2.325 328 L HA 0.348 4.688 4.340 0.000 0.000 0.278 328 L C 0.418 177.325 176.870 0.061 0.000 1.023 328 L CA -0.725 54.161 54.840 0.077 0.000 0.811 328 L CB 1.302 43.432 42.059 0.119 0.000 1.249 328 L HN 0.462 nan 8.230 nan 0.000 0.431 329 N N 0.619 119.352 118.700 0.055 0.000 2.344 329 N HA 0.231 4.972 4.740 0.000 0.000 0.236 329 N C -0.134 175.403 175.510 0.044 0.000 1.279 329 N CA -0.361 52.715 53.050 0.044 0.000 0.882 329 N CB 0.583 39.093 38.487 0.037 0.000 1.110 329 N HN 0.709 nan 8.380 nan 0.000 0.436 330 A N 1.125 123.968 122.820 0.038 0.000 2.388 330 A HA 0.234 4.554 4.320 0.000 0.000 0.257 330 A C 0.293 177.891 177.584 0.023 0.000 1.095 330 A CA -0.375 51.683 52.037 0.036 0.000 0.791 330 A CB 0.345 19.364 19.000 0.031 0.000 1.029 330 A HN 0.590 nan 8.150 nan 0.000 0.489 331 S N 0.483 116.193 115.700 0.017 0.000 2.596 331 S HA 0.491 4.961 4.470 0.000 0.000 0.260 331 S C 0.407 174.993 174.600 -0.022 0.000 1.336 331 S CA -0.215 57.977 58.200 -0.013 0.000 0.993 331 S CB 0.601 63.788 63.200 -0.022 0.000 0.923 331 S HN 0.789 nan 8.310 nan 0.000 0.567 332 S N 0.229 115.906 115.700 -0.039 0.000 2.564 332 S HA 0.633 5.103 4.470 0.000 0.000 0.274 332 S C -1.010 173.496 174.600 -0.157 0.000 1.124 332 S CA -0.657 57.479 58.200 -0.106 0.000 0.869 332 S CB 1.034 64.224 63.200 -0.018 0.000 1.105 332 S HN 0.535 nan 8.310 nan 0.000 0.472 333 I N 2.158 122.521 120.570 -0.345 0.000 2.545 333 I HA 0.531 4.702 4.170 0.000 0.000 0.292 333 I C -1.611 174.199 176.117 -0.513 0.000 1.040 333 I CA -0.664 60.447 61.300 -0.315 0.000 1.068 333 I CB 1.619 39.433 38.000 -0.310 0.000 1.251 333 I HN 0.566 nan 8.210 nan 0.000 0.424 334 Y N 5.320 125.444 120.300 -0.294 0.000 2.545 334 Y HA 0.657 5.207 4.550 0.000 0.000 0.348 334 Y C -0.354 175.340 175.900 -0.343 0.000 1.002 334 Y CA -0.880 57.060 58.100 -0.266 0.000 1.039 334 Y CB 2.102 40.407 38.460 -0.259 0.000 1.271 334 Y HN 0.273 nan 8.280 nan 0.000 0.467 335 I N 3.693 124.158 120.570 -0.175 0.000 2.466 335 I HA 0.402 4.573 4.170 0.000 0.000 0.289 335 I C -0.999 174.874 176.117 -0.407 0.000 1.026 335 I CA -0.589 60.449 61.300 -0.437 0.000 1.078 335 I CB 1.696 39.292 38.000 -0.674 0.000 1.249 335 I HN 0.452 nan 8.210 nan 0.000 0.429 336 I N 6.548 126.871 120.570 -0.411 0.000 2.347 336 I HA 0.266 4.436 4.170 0.000 0.000 0.283 336 I C -0.472 175.564 176.117 -0.134 0.000 1.058 336 I CA -0.425 60.771 61.300 -0.173 0.000 1.202 336 I CB 0.171 38.109 38.000 -0.103 0.000 1.386 336 I HN 0.312 nan 8.210 nan 0.000 0.475 337 F N 4.279 124.273 119.950 0.073 0.000 2.518 337 F HA 0.073 4.600 4.527 0.000 0.000 0.359 337 F C 1.236 177.137 175.800 0.169 0.000 1.118 337 F CA 0.175 58.232 58.000 0.095 0.000 1.287 337 F CB 0.164 39.206 39.000 0.071 0.000 1.132 337 F HN 0.511 nan 8.300 nan 0.000 0.587 338 D N 1.205 121.822 120.400 0.360 0.000 2.737 338 D HA -0.318 4.322 4.640 0.000 0.000 0.233 338 D C 0.995 177.428 176.300 0.222 0.000 1.155 338 D CA 1.145 55.282 54.000 0.228 0.000 0.667 338 D CB -1.721 39.193 40.800 0.190 0.000 1.060 338 D HN 0.770 nan 8.370 nan 0.000 0.427 339 Y N 0.102 120.501 120.300 0.166 0.000 2.446 339 Y HA -0.133 4.417 4.550 0.000 0.000 0.287 339 Y C 0.929 177.036 175.900 0.345 0.000 1.159 339 Y CA 1.166 59.420 58.100 0.257 0.000 1.297 339 Y CB -0.157 38.394 38.460 0.152 0.000 0.974 339 Y HN 0.329 nan 8.280 nan 0.000 0.557 340 E N 0.000 120.032 120.200 -0.280 0.000 2.725 340 E HA 0.000 4.350 4.350 0.000 0.000 0.291 340 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 340 E CB 0.000 29.612 29.700 -0.147 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440