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 1rve_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.662 174.600 0.103 0.000 1.055 2 S CA 0.000 58.322 58.200 0.203 0.000 1.107 2 S CB 0.000 63.269 63.200 0.115 0.000 0.593 3 L N 1.568 122.730 121.223 -0.101 0.000 2.046 3 L HA 0.172 4.505 4.340 -0.013 0.000 0.208 3 L C 2.704 179.491 176.870 -0.139 0.000 1.077 3 L CA 2.303 56.903 54.840 -0.400 0.000 0.747 3 L CB -0.697 41.262 42.059 -0.167 0.000 0.896 3 L HN 0.871 nan 8.230 nan 0.000 0.432 4 R N -0.648 119.828 120.500 -0.040 0.000 2.075 4 R HA -0.180 4.152 4.340 -0.013 0.000 0.230 4 R C 2.547 178.706 176.300 -0.236 0.000 1.140 4 R CA 1.971 57.915 56.100 -0.260 0.000 0.928 4 R CB -0.487 29.648 30.300 -0.275 0.000 0.834 4 R HN 0.651 nan 8.270 nan 0.000 0.429 5 S N 0.622 116.256 115.700 -0.110 0.000 2.365 5 S HA -0.210 4.252 4.470 -0.013 0.000 0.225 5 S C 1.572 176.138 174.600 -0.057 0.000 1.039 5 S CA 1.717 59.877 58.200 -0.067 0.000 1.033 5 S CB -0.665 62.534 63.200 -0.002 0.000 0.887 5 S HN 0.348 nan 8.310 nan 0.000 0.447 6 D N 1.574 121.967 120.400 -0.012 0.000 2.103 6 D HA -0.074 4.558 4.640 -0.013 0.000 0.190 6 D C 1.907 178.179 176.300 -0.045 0.000 0.997 6 D CA 1.307 55.320 54.000 0.022 0.000 0.833 6 D CB -0.717 40.168 40.800 0.143 0.000 0.961 6 D HN 0.373 nan 8.370 nan 0.000 0.447 7 L N 0.613 121.774 121.223 -0.105 0.000 2.127 7 L HA -0.114 4.218 4.340 -0.013 0.000 0.211 7 L C 2.095 178.827 176.870 -0.229 0.000 1.089 7 L CA 1.239 55.988 54.840 -0.151 0.000 0.757 7 L CB -0.258 41.694 42.059 -0.178 0.000 0.899 7 L HN 0.093 nan 8.230 nan 0.000 0.434 8 I N -0.503 119.898 120.570 -0.282 0.000 2.252 8 I HA -0.260 3.902 4.170 -0.013 0.000 0.245 8 I C 1.837 177.706 176.117 -0.413 0.000 1.102 8 I CA 1.061 62.102 61.300 -0.433 0.000 1.385 8 I CB -0.558 37.238 38.000 -0.341 0.000 1.064 8 I HN 0.393 nan 8.210 nan 0.000 0.414 9 N N 1.275 119.890 118.700 -0.142 0.000 2.309 9 N HA -0.081 4.651 4.740 -0.013 0.000 0.182 9 N C 1.872 177.371 175.510 -0.018 0.000 1.018 9 N CA 1.266 54.315 53.050 -0.002 0.000 0.876 9 N CB -0.203 38.303 38.487 0.032 0.000 0.972 9 N HN 0.306 nan 8.380 nan 0.000 0.434 10 A N 1.092 123.871 122.820 -0.069 0.000 1.902 10 A HA -0.080 4.232 4.320 -0.013 0.000 0.217 10 A C 2.118 179.691 177.584 -0.017 0.000 1.181 10 A CA 1.085 53.100 52.037 -0.038 0.000 0.623 10 A CB -0.527 18.447 19.000 -0.043 0.000 0.818 10 A HN 0.294 nan 8.150 nan 0.000 0.443 11 L N -2.796 118.375 121.223 -0.088 0.000 2.477 11 L HA 0.205 4.537 4.340 -0.013 0.000 0.220 11 L C 0.879 177.839 176.870 0.150 0.000 1.106 11 L CA -0.369 54.489 54.840 0.029 0.000 0.851 11 L CB -0.521 41.510 42.059 -0.046 0.000 0.994 11 L HN 0.191 nan 8.230 nan 0.000 0.462 12 Y N 1.945 122.280 120.300 0.058 0.000 2.230 12 Y HA 0.040 4.582 4.550 -0.013 0.000 0.354 12 Y C 1.380 177.299 175.900 0.031 0.000 1.343 12 Y CA -1.227 56.907 58.100 0.056 0.000 1.693 12 Y CB -0.074 38.409 38.460 0.038 0.000 1.553 12 Y HN 0.211 nan 8.280 nan 0.000 0.599 13 D N -0.632 119.904 120.400 0.228 0.000 2.590 13 D HA -0.425 4.207 4.640 -0.013 0.000 0.606 13 D C 1.422 177.751 176.300 0.049 0.000 0.574 13 D CA 2.007 56.055 54.000 0.079 0.000 1.522 13 D CB -1.055 39.767 40.800 0.037 0.000 0.188 13 D HN 0.637 nan 8.370 nan 0.000 0.186 14 E N 2.263 122.484 120.200 0.036 0.000 2.328 14 E HA -0.372 3.970 4.350 -0.013 0.000 0.226 14 E C 0.364 176.953 176.600 -0.019 0.000 0.822 14 E CA 2.241 58.646 56.400 0.009 0.000 1.010 14 E CB -1.207 28.500 29.700 0.011 0.000 0.954 14 E HN 0.882 nan 8.360 nan 0.000 0.535 15 N N 1.250 119.928 118.700 -0.037 0.000 2.446 15 N HA 0.169 4.901 4.740 -0.013 0.000 0.265 15 N C 0.383 175.811 175.510 -0.136 0.000 0.975 15 N CA -0.072 52.929 53.050 -0.081 0.000 0.928 15 N CB 1.483 39.925 38.487 -0.074 0.000 1.160 15 N HN 0.508 nan 8.380 nan 0.000 0.495 16 Q N 2.558 122.221 119.800 -0.227 0.000 2.378 16 Q HA 0.060 4.392 4.340 -0.013 0.000 0.184 16 Q C -0.701 174.848 176.000 -0.752 0.000 0.715 16 Q CA 0.088 55.612 55.803 -0.466 0.000 0.903 16 Q CB -0.657 27.882 28.738 -0.333 0.000 1.266 16 Q HN 0.561 nan 8.270 nan 0.000 0.415 17 K N 2.405 122.560 120.400 -0.408 0.000 4.546 17 K HA -0.183 4.129 4.320 -0.013 0.000 0.278 17 K C -0.935 175.516 176.600 -0.248 0.000 0.746 17 K CA 0.647 56.796 56.287 -0.230 0.000 0.826 17 K CB -1.075 31.360 32.500 -0.108 0.000 1.996 17 K HN 0.305 nan 8.250 nan 0.000 0.387 18 Y N 1.777 122.129 120.300 0.088 0.000 3.028 18 Y HA -0.013 4.529 4.550 -0.013 0.000 0.381 18 Y C 0.845 176.930 175.900 0.308 0.000 1.139 18 Y CA -0.737 57.456 58.100 0.154 0.000 2.013 18 Y CB -0.552 38.163 38.460 0.425 0.000 2.146 18 Y HN 0.358 nan 8.280 nan 0.000 0.412 19 D N -0.295 120.248 120.400 0.239 0.000 2.741 19 D HA 0.101 4.733 4.640 -0.013 0.000 0.233 19 D C -0.025 176.408 176.300 0.222 0.000 1.160 19 D CA -0.035 54.094 54.000 0.216 0.000 1.003 19 D CB -0.050 40.789 40.800 0.064 0.000 1.064 19 D HN 0.079 nan 8.370 nan 0.000 0.503 20 V N 0.445 120.574 119.914 0.359 0.000 2.924 20 V HA 0.027 4.139 4.120 -0.013 0.000 0.305 20 V C 1.191 177.395 176.094 0.182 0.000 1.073 20 V CA -0.518 61.936 62.300 0.256 0.000 1.098 20 V CB 1.430 33.385 31.823 0.221 0.000 1.000 20 V HN 0.648 nan 8.190 nan 0.000 0.484 21 C N 1.407 120.762 119.300 0.091 0.000 2.544 21 C HA 0.688 5.140 4.460 -0.013 0.000 0.475 21 C C 1.040 176.034 174.990 0.007 0.000 1.360 21 C CA 0.456 59.493 59.018 0.031 0.000 2.555 21 C CB 0.144 27.874 27.740 -0.016 0.000 3.012 21 C HN 1.080 nan 8.230 nan 0.000 0.552 22 G N -0.092 108.720 108.800 0.020 0.000 2.494 22 G HA2 0.554 4.506 3.960 -0.013 0.000 0.308 22 G HA3 0.554 4.506 3.960 -0.013 0.000 0.308 22 G C -2.118 172.812 174.900 0.050 0.000 1.263 22 G CA -0.352 44.765 45.100 0.029 0.000 0.840 22 G HN -0.022 nan 8.290 nan 0.000 0.479 23 I N 0.599 121.228 120.570 0.099 0.000 2.359 23 I HA 0.514 4.676 4.170 -0.013 0.000 0.294 23 I C -0.121 176.104 176.117 0.180 0.000 0.987 23 I CA -0.579 60.775 61.300 0.090 0.000 1.225 23 I CB 1.734 39.744 38.000 0.017 0.000 1.366 23 I HN 0.465 nan 8.210 nan 0.000 0.466 24 I N 5.672 126.313 120.570 0.120 0.000 2.392 24 I HA 0.429 4.592 4.170 -0.013 0.000 0.295 24 I C 0.445 176.642 176.117 0.132 0.000 0.985 24 I CA 0.219 61.602 61.300 0.138 0.000 1.221 24 I CB 1.042 39.094 38.000 0.087 0.000 1.366 24 I HN 0.735 nan 8.210 nan 0.000 0.467 25 S N 5.623 121.435 115.700 0.185 0.000 2.693 25 S HA 0.607 5.069 4.470 -0.013 0.000 0.276 25 S C 1.149 175.803 174.600 0.090 0.000 1.192 25 S CA -0.031 58.260 58.200 0.152 0.000 0.994 25 S CB 1.618 64.974 63.200 0.261 0.000 1.012 25 S HN 0.834 nan 8.310 nan 0.000 0.550 26 A N 1.006 123.864 122.820 0.064 0.000 1.933 26 A HA -0.004 4.309 4.320 -0.013 0.000 0.218 26 A C 1.776 179.386 177.584 0.044 0.000 1.175 26 A CA 1.691 53.754 52.037 0.043 0.000 0.628 26 A CB -1.064 17.953 19.000 0.030 0.000 0.814 26 A HN 0.896 nan 8.150 nan 0.000 0.444 27 E N -1.210 119.023 120.200 0.054 0.000 2.285 27 E HA 0.300 4.642 4.350 -0.013 0.000 0.194 27 E C 1.170 177.795 176.600 0.041 0.000 0.997 27 E CA 0.717 57.142 56.400 0.043 0.000 0.845 27 E CB -0.320 29.404 29.700 0.041 0.000 0.782 27 E HN 0.864 nan 8.360 nan 0.000 0.491 28 G N 0.671 109.506 108.800 0.058 0.000 2.145 28 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.176 28 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.176 28 G C -0.350 174.579 174.900 0.048 0.000 1.013 28 G CA -0.369 44.762 45.100 0.052 0.000 0.689 28 G HN 0.147 nan 8.290 nan 0.000 0.506 29 K N 0.244 120.683 120.400 0.066 0.000 2.201 29 K HA 0.609 4.922 4.320 -0.013 0.000 0.278 29 K C 0.466 177.063 176.600 -0.004 0.000 1.027 29 K CA -0.465 55.811 56.287 -0.017 0.000 0.909 29 K CB 1.364 33.811 32.500 -0.087 0.000 1.062 29 K HN 0.282 nan 8.250 nan 0.000 0.465 30 I N 3.858 124.396 120.570 -0.054 0.000 2.321 30 I HA 0.193 4.355 4.170 -0.013 0.000 0.291 30 I C -0.692 175.384 176.117 -0.068 0.000 0.998 30 I CA -0.894 60.426 61.300 0.033 0.000 1.227 30 I CB 0.457 38.492 38.000 0.057 0.000 1.368 30 I HN 0.406 nan 8.210 nan 0.000 0.466 31 Y N 7.349 127.693 120.300 0.074 0.000 2.330 31 Y HA 0.382 4.928 4.550 -0.006 0.000 0.336 31 Y C -2.074 173.849 175.900 0.038 0.000 1.036 31 Y CA -2.763 55.381 58.100 0.075 0.000 1.125 31 Y CB 0.720 39.201 38.460 0.036 0.000 1.194 31 Y HN 0.378 nan 8.280 nan 0.000 0.469 32 P HA 0.146 nan 4.420 nan 0.000 0.276 32 P C 0.521 177.857 177.300 0.059 0.000 1.244 32 P CA -0.312 62.821 63.100 0.054 0.000 0.801 32 P CB 1.402 33.108 31.700 0.009 0.000 1.006 33 L N 0.355 121.585 121.223 0.010 0.000 2.127 33 L HA -0.018 4.315 4.340 -0.013 0.000 0.211 33 L C 1.407 178.267 176.870 -0.017 0.000 1.089 33 L CA 1.668 56.495 54.840 -0.022 0.000 0.757 33 L CB -1.182 40.839 42.059 -0.063 0.000 0.899 33 L HN 0.768 nan 8.230 nan 0.000 0.434 34 G N -0.526 108.278 108.800 0.006 0.000 2.758 34 G HA2 -0.248 3.705 3.960 -0.013 0.000 0.686 34 G HA3 -0.248 3.705 3.960 -0.013 0.000 0.686 34 G C -0.281 174.615 174.900 -0.008 0.000 1.389 34 G CA -0.242 44.863 45.100 0.008 0.000 0.845 34 G HN 0.135 nan 8.290 nan 0.000 0.572 35 S N 1.452 117.151 115.700 -0.002 0.000 2.400 35 S HA 0.564 5.027 4.470 -0.013 0.000 0.295 35 S C -0.362 174.226 174.600 -0.020 0.000 1.113 35 S CA 0.411 58.606 58.200 -0.008 0.000 1.064 35 S CB -0.192 63.007 63.200 -0.002 0.000 0.990 35 S HN 1.462 nan 8.310 nan 0.000 0.502 36 D N 2.574 122.953 120.400 -0.034 0.000 2.474 36 D HA 0.006 4.638 4.640 -0.013 0.000 0.199 36 D C 0.482 176.766 176.300 -0.026 0.000 1.151 36 D CA -0.551 53.432 54.000 -0.028 0.000 0.785 36 D CB 0.016 40.804 40.800 -0.020 0.000 2.567 36 D HN 0.316 nan 8.370 nan 0.000 0.491 37 T N 1.007 115.582 114.554 0.034 0.000 2.720 37 T HA -0.236 4.106 4.350 -0.013 0.000 0.268 37 T C 1.680 176.414 174.700 0.057 0.000 1.037 37 T CA 1.863 64.040 62.100 0.128 0.000 1.144 37 T CB -0.053 68.966 68.868 0.252 0.000 0.864 37 T HN 0.591 nan 8.240 nan 0.000 0.444 38 K N 0.707 121.124 120.400 0.028 0.000 2.089 38 K HA -0.165 4.147 4.320 -0.013 0.000 0.210 38 K C 2.158 178.717 176.600 -0.069 0.000 1.048 38 K CA 1.433 57.718 56.287 -0.004 0.000 0.926 38 K CB -0.395 32.100 32.500 -0.008 0.000 0.714 38 K HN 0.189 nan 8.250 nan 0.000 0.448 39 V N 1.471 121.318 119.914 -0.111 0.000 2.255 39 V HA -0.235 3.877 4.120 -0.013 0.000 0.243 39 V C 2.408 178.311 176.094 -0.318 0.000 1.038 39 V CA 1.525 63.711 62.300 -0.189 0.000 1.008 39 V CB -0.323 31.392 31.823 -0.180 0.000 0.645 39 V HN 0.382 nan 8.190 nan 0.000 0.449 40 L N 0.708 121.698 121.223 -0.388 0.000 2.013 40 L HA -0.237 4.096 4.340 -0.013 0.000 0.212 40 L C 2.791 179.214 176.870 -0.745 0.000 1.073 40 L CA 2.498 56.902 54.840 -0.727 0.000 0.753 40 L CB -0.774 40.805 42.059 -0.800 0.000 0.890 40 L HN 0.646 nan 8.230 nan 0.000 0.432 41 S N -2.003 113.575 115.700 -0.203 0.000 2.382 41 S HA -0.188 4.275 4.470 -0.013 0.000 0.228 41 S C 1.864 176.379 174.600 -0.142 0.000 1.027 41 S CA 1.691 59.914 58.200 0.038 0.000 0.991 41 S CB -0.621 62.690 63.200 0.185 0.000 0.823 41 S HN 0.355 nan 8.310 nan 0.000 0.469 42 T N 2.306 116.733 114.554 -0.211 0.000 2.803 42 T HA 0.102 4.444 4.350 -0.013 0.000 0.269 42 T C 1.604 176.096 174.700 -0.347 0.000 1.052 42 T CA 1.515 63.489 62.100 -0.211 0.000 1.136 42 T CB -0.471 68.288 68.868 -0.183 0.000 0.864 42 T HN 0.436 nan 8.240 nan 0.000 0.467 43 I N 0.069 120.291 120.570 -0.580 0.000 2.439 43 I HA -0.078 4.085 4.170 -0.013 0.000 0.251 43 I C 1.704 177.262 176.117 -0.931 0.000 1.139 43 I CA 0.987 61.795 61.300 -0.820 0.000 1.438 43 I CB -0.220 37.236 38.000 -0.906 0.000 1.085 43 I HN 0.178 nan 8.210 nan 0.000 0.427 44 F N 0.891 120.463 119.950 -0.629 0.000 2.163 44 F HA -0.148 4.372 4.527 -0.010 0.000 0.297 44 F C 2.505 178.004 175.800 -0.501 0.000 1.094 44 F CA 1.091 58.620 58.000 -0.784 0.000 1.290 44 F CB -0.876 37.459 39.000 -1.108 0.000 1.017 44 F HN -0.007 nan 8.300 nan 0.000 0.483 45 E N 0.402 120.531 120.200 -0.118 0.000 2.110 45 E HA -0.194 4.148 4.350 -0.013 0.000 0.193 45 E C 2.272 178.892 176.600 0.032 0.000 0.988 45 E CA 0.755 57.175 56.400 0.033 0.000 0.804 45 E CB -0.336 29.387 29.700 0.039 0.000 0.745 45 E HN 0.370 nan 8.360 nan 0.000 0.458 46 L N -0.499 120.647 121.223 -0.128 0.000 2.056 46 L HA -0.151 4.181 4.340 -0.013 0.000 0.207 46 L C 1.668 178.560 176.870 0.037 0.000 1.078 46 L CA 0.986 55.756 54.840 -0.117 0.000 0.749 46 L CB -0.100 41.768 42.059 -0.319 0.000 0.901 46 L HN 0.162 nan 8.230 nan 0.000 0.433 47 F N -0.317 119.650 119.950 0.029 0.000 2.234 47 F HA -0.152 4.368 4.527 -0.011 0.000 0.299 47 F C 2.757 178.641 175.800 0.140 0.000 1.087 47 F CA 0.990 59.066 58.000 0.126 0.000 1.340 47 F CB -1.189 37.972 39.000 0.269 0.000 1.031 47 F HN 0.063 nan 8.300 nan 0.000 0.500 48 S N -0.341 115.523 115.700 0.272 0.000 2.348 48 S HA -0.202 4.260 4.470 -0.013 0.000 0.221 48 S C 2.162 176.760 174.600 -0.003 0.000 1.033 48 S CA 1.101 59.384 58.200 0.138 0.000 1.010 48 S CB -0.284 62.981 63.200 0.109 0.000 0.891 48 S HN 0.235 nan 8.310 nan 0.000 0.442 49 R N 1.155 121.679 120.500 0.039 0.000 2.162 49 R HA -0.183 4.149 4.340 -0.013 0.000 0.245 49 R C -1.013 175.301 176.300 0.023 0.000 1.129 49 R CA 2.409 58.536 56.100 0.046 0.000 0.940 49 R CB -1.290 29.134 30.300 0.207 0.000 0.875 49 R HN 0.378 nan 8.270 nan 0.000 0.437 50 P HA -0.085 nan 4.420 nan 0.000 0.219 50 P C 1.079 178.403 177.300 0.040 0.000 1.150 50 P CA 1.292 64.431 63.100 0.066 0.000 0.814 50 P CB -0.062 31.694 31.700 0.093 0.000 0.787 51 I N -0.841 119.752 120.570 0.038 0.000 2.193 51 I HA -0.182 3.980 4.170 -0.013 0.000 0.240 51 I C 2.420 178.521 176.117 -0.026 0.000 1.084 51 I CA 1.286 62.598 61.300 0.020 0.000 1.365 51 I CB -0.726 37.301 38.000 0.045 0.000 1.064 51 I HN -0.177 nan 8.210 nan 0.000 0.410 52 I N 1.392 121.902 120.570 -0.099 0.000 2.194 52 I HA -0.324 3.838 4.170 -0.013 0.000 0.246 52 I C 1.700 177.775 176.117 -0.070 0.000 1.093 52 I CA 1.790 62.996 61.300 -0.157 0.000 1.355 52 I CB -0.586 37.171 38.000 -0.405 0.000 1.046 52 I HN 0.312 nan 8.210 nan 0.000 0.413 53 N N 0.526 119.209 118.700 -0.028 0.000 2.550 53 N HA -0.148 4.584 4.740 -0.013 0.000 0.186 53 N C 1.555 177.089 175.510 0.039 0.000 1.110 53 N CA 0.661 53.726 53.050 0.026 0.000 0.912 53 N CB -0.029 38.489 38.487 0.053 0.000 0.968 53 N HN 0.466 nan 8.380 nan 0.000 0.448 54 K N -0.282 120.139 120.400 0.034 0.000 2.313 54 K HA 0.178 4.490 4.320 -0.013 0.000 0.197 54 K C 1.115 177.762 176.600 0.078 0.000 1.061 54 K CA 0.457 56.773 56.287 0.049 0.000 0.980 54 K CB 0.153 32.676 32.500 0.039 0.000 0.888 54 K HN -0.146 nan 8.250 nan 0.000 0.502 55 I N 1.858 122.472 120.570 0.073 0.000 2.500 55 I HA 0.054 4.216 4.170 -0.013 0.000 0.252 55 I C 2.354 178.595 176.117 0.206 0.000 1.142 55 I CA 1.036 62.412 61.300 0.127 0.000 1.451 55 I CB -1.214 36.814 38.000 0.047 0.000 1.093 55 I HN 0.354 nan 8.210 nan 0.000 0.430 56 A N 0.870 123.768 122.820 0.131 0.000 1.855 56 A HA -0.232 4.080 4.320 -0.013 0.000 0.215 56 A C 2.352 180.089 177.584 0.255 0.000 1.191 56 A CA 1.720 53.876 52.037 0.198 0.000 0.613 56 A CB -0.762 18.293 19.000 0.091 0.000 0.829 56 A HN 0.493 nan 8.150 nan 0.000 0.442 57 E N 0.189 120.477 120.200 0.147 0.000 2.160 57 E HA -0.276 4.066 4.350 -0.013 0.000 0.195 57 E C 1.991 178.651 176.600 0.100 0.000 0.991 57 E CA 1.619 58.078 56.400 0.098 0.000 0.810 57 E CB -0.210 29.525 29.700 0.058 0.000 0.742 57 E HN 0.603 nan 8.360 nan 0.000 0.466 58 K N -0.133 120.354 120.400 0.146 0.000 2.063 58 K HA -0.192 4.121 4.320 -0.013 0.000 0.208 58 K C 0.392 177.014 176.600 0.036 0.000 1.048 58 K CA 1.673 58.019 56.287 0.099 0.000 0.928 58 K CB -0.149 32.441 32.500 0.150 0.000 0.713 58 K HN 0.325 nan 8.250 nan 0.000 0.442 59 H N -0.996 118.115 119.070 0.068 0.000 2.539 59 H HA 0.257 4.805 4.556 -0.013 0.000 0.293 59 H C 0.566 175.801 175.328 -0.155 0.000 1.156 59 H CA 0.245 56.303 56.048 0.018 0.000 1.012 59 H CB 0.518 30.380 29.762 0.167 0.000 1.600 59 H HN 0.500 nan 8.280 nan 0.000 0.538 60 G N -0.143 108.640 108.800 -0.028 0.000 2.256 60 G HA2 -0.391 3.561 3.960 -0.013 0.000 0.279 60 G HA3 -0.391 3.561 3.960 -0.013 0.000 0.279 60 G C -0.003 174.797 174.900 -0.166 0.000 0.998 60 G CA 0.628 45.658 45.100 -0.117 0.000 0.720 60 G HN 0.438 nan 8.290 nan 0.000 0.521 61 Y N -0.804 119.479 120.300 -0.028 0.000 2.289 61 Y HA 0.634 5.176 4.550 -0.013 0.000 0.332 61 Y C 1.313 177.108 175.900 -0.174 0.000 1.324 61 Y CA -0.731 57.299 58.100 -0.117 0.000 1.478 61 Y CB 0.716 39.118 38.460 -0.097 0.000 1.378 61 Y HN 0.059 nan 8.280 nan 0.000 0.558 62 I N 1.698 122.195 120.570 -0.122 0.000 2.406 62 I HA 0.289 4.451 4.170 -0.013 0.000 0.290 62 I C -1.185 174.825 176.117 -0.179 0.000 0.999 62 I CA -0.920 60.215 61.300 -0.276 0.000 1.124 62 I CB 1.449 39.051 38.000 -0.662 0.000 1.289 62 I HN 0.157 nan 8.210 nan 0.000 0.441 63 V N 5.605 125.511 119.914 -0.013 0.000 2.407 63 V HA 0.317 4.429 4.120 -0.013 0.000 0.278 63 V C 0.024 176.207 176.094 0.149 0.000 1.037 63 V CA -0.465 61.893 62.300 0.097 0.000 0.900 63 V CB 1.380 33.292 31.823 0.147 0.000 0.983 63 V HN 0.752 nan 8.190 nan 0.000 0.459 64 E N 3.567 123.897 120.200 0.216 0.000 2.224 64 E HA 0.472 4.815 4.350 -0.013 0.000 0.265 64 E C -0.953 175.708 176.600 0.102 0.000 0.878 64 E CA -0.573 55.955 56.400 0.214 0.000 0.759 64 E CB 1.678 31.601 29.700 0.370 0.000 1.164 64 E HN 0.785 nan 8.360 nan 0.000 0.414 65 E N 4.042 124.244 120.200 0.004 0.000 2.202 65 E HA 0.353 4.695 4.350 -0.013 0.000 0.272 65 E C -2.217 174.321 176.600 -0.103 0.000 0.951 65 E CA -2.129 54.182 56.400 -0.149 0.000 0.813 65 E CB 1.403 30.955 29.700 -0.246 0.000 1.151 65 E HN 0.416 nan 8.360 nan 0.000 0.398 66 P HA -0.097 nan 4.420 nan 0.000 0.272 66 P C -0.071 177.167 177.300 -0.103 0.000 1.243 66 P CA 0.264 63.305 63.100 -0.098 0.000 0.803 66 P CB 0.555 32.207 31.700 -0.079 0.000 0.974 67 K N -2.009 118.320 120.400 -0.118 0.000 2.603 67 K HA 0.148 4.460 4.320 -0.013 0.000 0.205 67 K C -0.043 176.465 176.600 -0.153 0.000 1.500 67 K CA -0.245 55.975 56.287 -0.112 0.000 1.059 67 K CB -0.042 32.403 32.500 -0.091 0.000 1.416 67 K HN 0.206 nan 8.250 nan 0.000 0.562 68 Q N 1.708 121.362 119.800 -0.244 0.000 2.260 68 Q HA 0.251 4.583 4.340 -0.013 0.000 0.238 68 Q C -0.669 175.111 176.000 -0.366 0.000 0.948 68 Q CA -0.585 54.985 55.803 -0.389 0.000 0.895 68 Q CB 0.751 29.045 28.738 -0.741 0.000 1.218 68 Q HN 0.082 nan 8.270 nan 0.000 0.470 69 Q N 1.951 121.578 119.800 -0.288 0.000 2.327 69 Q HA 0.058 4.390 4.340 -0.013 0.000 0.254 69 Q C -0.357 175.648 176.000 0.007 0.000 0.952 69 Q CA -0.057 55.673 55.803 -0.122 0.000 0.884 69 Q CB 0.506 29.206 28.738 -0.063 0.000 1.224 69 Q HN 0.820 nan 8.270 nan 0.000 0.422 70 N N 1.781 120.522 118.700 0.068 0.000 2.714 70 N HA -0.255 4.477 4.740 -0.013 0.000 0.252 70 N C -1.317 174.380 175.510 0.313 0.000 1.014 70 N CA 0.981 54.122 53.050 0.151 0.000 0.735 70 N CB -1.841 36.718 38.487 0.121 0.000 0.924 70 N HN 0.603 nan 8.380 nan 0.000 0.540 71 H N -0.580 118.506 119.070 0.028 0.000 2.489 71 H HA 0.227 4.776 4.556 -0.012 0.000 0.343 71 H C -0.665 174.683 175.328 0.032 0.000 1.086 71 H CA -0.807 55.263 56.048 0.037 0.000 1.198 71 H CB 1.336 31.095 29.762 -0.006 0.000 1.490 71 H HN 0.213 nan 8.280 nan 0.000 0.504 72 Y N 5.786 126.033 120.300 -0.088 0.000 2.309 72 Y HA 0.196 4.738 4.550 -0.013 0.000 0.327 72 Y C -2.530 173.240 175.900 -0.216 0.000 1.172 72 Y CA -1.623 56.336 58.100 -0.236 0.000 1.280 72 Y CB 0.931 38.993 38.460 -0.663 0.000 1.234 72 Y HN 0.467 nan 8.280 nan 0.000 0.512 73 P HA 0.250 nan 4.420 nan 0.000 0.310 73 P C -0.517 176.556 177.300 -0.377 0.000 1.278 73 P CA -0.307 62.229 63.100 -0.939 0.000 0.892 73 P CB 1.982 32.510 31.700 -1.953 0.000 1.352 74 D N -0.622 119.636 120.400 -0.237 0.000 2.127 74 D HA -0.089 4.544 4.640 -0.013 0.000 0.190 74 D C 0.172 176.173 176.300 -0.499 0.000 1.000 74 D CA 2.045 55.903 54.000 -0.237 0.000 0.839 74 D CB -0.438 40.393 40.800 0.052 0.000 0.955 74 D HN 0.313 nan 8.370 nan 0.000 0.446 75 F N -0.753 119.141 119.950 -0.092 0.000 2.540 75 F HA 0.372 4.891 4.527 -0.013 0.000 0.317 75 F C 0.214 175.983 175.800 -0.052 0.000 1.104 75 F CA -0.773 57.201 58.000 -0.043 0.000 0.913 75 F CB 2.179 41.169 39.000 -0.017 0.000 1.170 75 F HN -0.466 nan 8.300 nan 0.000 0.450 76 T N 4.156 118.826 114.554 0.193 0.000 2.823 76 T HA 0.697 5.039 4.350 -0.013 0.000 0.279 76 T C -1.120 173.706 174.700 0.211 0.000 0.998 76 T CA -0.445 61.794 62.100 0.232 0.000 0.994 76 T CB 1.101 70.194 68.868 0.375 0.000 0.960 76 T HN 0.224 nan 8.240 nan 0.000 0.448 77 L N 4.780 126.071 121.223 0.114 0.000 2.376 77 L HA 0.628 4.960 4.340 -0.013 0.000 0.275 77 L C -1.051 175.856 176.870 0.062 0.000 0.987 77 L CA -0.660 54.169 54.840 -0.019 0.000 0.828 77 L CB 1.005 42.876 42.059 -0.312 0.000 1.249 77 L HN 0.763 nan 8.230 nan 0.000 0.409 78 Y N 0.639 120.979 120.300 0.067 0.000 2.656 78 Y HA 0.705 5.246 4.550 -0.014 0.000 0.334 78 Y C -1.408 174.579 175.900 0.145 0.000 1.179 78 Y CA -1.576 56.588 58.100 0.106 0.000 1.050 78 Y CB 1.372 39.737 38.460 -0.158 0.000 1.308 78 Y HN 0.353 nan 8.280 nan 0.000 0.456 79 K N 2.920 123.401 120.400 0.134 0.000 2.240 79 K HA 0.345 4.657 4.320 -0.013 0.000 0.271 79 K C -2.412 174.273 176.600 0.142 0.000 1.018 79 K CA -1.867 54.399 56.287 -0.034 0.000 0.874 79 K CB 1.720 34.141 32.500 -0.130 0.000 1.098 79 K HN 0.345 nan 8.250 nan 0.000 0.458 80 P HA -0.339 nan 4.420 nan 0.000 0.217 80 P C 1.237 178.580 177.300 0.072 0.000 1.158 80 P CA 1.675 64.885 63.100 0.182 0.000 0.887 80 P CB 0.067 31.836 31.700 0.115 0.000 0.792 81 S N -0.383 115.332 115.700 0.025 0.000 2.420 81 S HA -0.195 4.268 4.470 -0.013 0.000 0.237 81 S C 0.882 175.478 174.600 -0.007 0.000 1.023 81 S CA 1.006 59.206 58.200 -0.000 0.000 0.991 81 S CB -1.092 62.098 63.200 -0.016 0.000 0.792 81 S HN 0.430 nan 8.310 nan 0.000 0.488 82 E N 1.094 121.294 120.200 0.000 0.000 3.303 82 E HA 0.265 4.607 4.350 -0.013 0.000 0.215 82 E C -2.470 174.105 176.600 -0.042 0.000 1.181 82 E CA -2.106 54.283 56.400 -0.017 0.000 0.998 82 E CB 1.101 30.792 29.700 -0.015 0.000 1.312 82 E HN 0.332 nan 8.360 nan 0.000 0.412 83 P HA -0.130 nan 4.420 nan 0.000 0.223 83 P C 0.330 177.490 177.300 -0.233 0.000 1.144 83 P CA 0.856 63.828 63.100 -0.213 0.000 0.783 83 P CB 0.275 31.846 31.700 -0.214 0.000 0.771 84 N N -0.707 117.904 118.700 -0.148 0.000 2.299 84 N HA 0.017 4.749 4.740 -0.013 0.000 0.187 84 N C 0.695 176.121 175.510 -0.140 0.000 1.099 84 N CA 0.403 53.363 53.050 -0.150 0.000 0.867 84 N CB -0.042 38.390 38.487 -0.091 0.000 0.974 84 N HN 0.022 nan 8.380 nan 0.000 0.477 85 K N 1.303 121.640 120.400 -0.106 0.000 3.129 85 K HA 0.172 4.485 4.320 -0.013 0.000 0.241 85 K C -0.214 176.331 176.600 -0.093 0.000 1.239 85 K CA 0.006 56.250 56.287 -0.071 0.000 1.239 85 K CB 0.198 32.694 32.500 -0.007 0.000 1.347 85 K HN 0.208 nan 8.250 nan 0.000 0.435 86 K N 0.767 121.033 120.400 -0.223 0.000 2.126 86 K HA 0.409 4.721 4.320 -0.013 0.000 0.257 86 K C 0.347 176.845 176.600 -0.170 0.000 1.007 86 K CA -0.320 55.805 56.287 -0.270 0.000 0.928 86 K CB 1.094 33.179 32.500 -0.693 0.000 1.013 86 K HN 0.056 nan 8.250 nan 0.000 0.473 87 I N 0.860 121.353 120.570 -0.129 0.000 2.509 87 I HA 0.380 4.542 4.170 -0.013 0.000 0.293 87 I C -0.677 175.331 176.117 -0.182 0.000 1.020 87 I CA -0.960 60.153 61.300 -0.312 0.000 1.088 87 I CB 2.106 39.701 38.000 -0.675 0.000 1.267 87 I HN 0.598 nan 8.210 nan 0.000 0.430 88 A N 7.344 129.905 122.820 -0.432 0.000 2.342 88 A HA 0.883 5.195 4.320 -0.013 0.000 0.323 88 A C -0.798 176.627 177.584 -0.266 0.000 1.125 88 A CA -0.501 51.273 52.037 -0.439 0.000 0.785 88 A CB 1.097 19.625 19.000 -0.787 0.000 1.221 88 A HN 0.631 nan 8.150 nan 0.000 0.463 89 I N 1.943 122.445 120.570 -0.114 0.000 2.478 89 I HA 0.328 4.490 4.170 -0.013 0.000 0.287 89 I C -1.501 174.684 176.117 0.113 0.000 1.042 89 I CA -0.513 60.837 61.300 0.083 0.000 1.067 89 I CB 2.192 40.278 38.000 0.143 0.000 1.233 89 I HN 0.533 nan 8.210 nan 0.000 0.431 90 D N 5.979 126.458 120.400 0.132 0.000 2.492 90 D HA 0.511 5.143 4.640 -0.013 0.000 0.248 90 D C -0.503 175.876 176.300 0.132 0.000 1.101 90 D CA -0.262 53.825 54.000 0.146 0.000 0.840 90 D CB 2.036 42.958 40.800 0.204 0.000 1.209 90 D HN 0.232 nan 8.370 nan 0.000 0.524 91 I N 2.974 123.647 120.570 0.172 0.000 2.496 91 I HA 0.161 4.323 4.170 -0.013 0.000 0.285 91 I C 0.366 176.543 176.117 0.101 0.000 1.080 91 I CA 0.110 61.494 61.300 0.141 0.000 1.404 91 I CB 0.444 38.590 38.000 0.242 0.000 1.403 91 I HN -0.056 nan 8.210 nan 0.000 0.539 92 K N 3.889 124.292 120.400 0.006 0.000 2.316 92 K HA 0.703 5.015 4.320 -0.013 0.000 0.251 92 K C -0.872 175.836 176.600 0.181 0.000 0.934 92 K CA -0.706 55.597 56.287 0.027 0.000 0.802 92 K CB 2.081 34.417 32.500 -0.273 0.000 1.171 92 K HN 0.516 nan 8.250 nan 0.000 0.426 93 T N 0.298 115.053 114.554 0.336 0.000 2.893 93 T HA 0.631 4.973 4.350 -0.013 0.000 0.293 93 T C -0.696 174.197 174.700 0.323 0.000 1.027 93 T CA -0.664 61.659 62.100 0.372 0.000 0.988 93 T CB 1.944 71.045 68.868 0.389 0.000 1.043 93 T HN 0.475 nan 8.240 nan 0.000 0.461 94 T N 1.440 116.097 114.554 0.171 0.000 2.787 94 T HA 0.745 5.087 4.350 -0.013 0.000 0.297 94 T C -2.129 172.388 174.700 -0.305 0.000 1.221 94 T CA -0.699 61.276 62.100 -0.207 0.000 1.006 94 T CB 1.228 69.662 68.868 -0.723 0.000 1.328 94 T HN 0.652 nan 8.240 nan 0.000 0.509 95 Y N -0.770 119.251 120.300 -0.465 0.000 2.544 95 Y HA 0.742 5.284 4.550 -0.013 0.000 0.342 95 Y C -0.515 175.162 175.900 -0.372 0.000 1.062 95 Y CA -1.070 56.619 58.100 -0.684 0.000 1.023 95 Y CB 0.878 38.686 38.460 -1.086 0.000 1.308 95 Y HN 0.720 nan 8.280 nan 0.000 0.457 96 T N -0.825 113.710 114.554 -0.031 0.000 2.940 96 T HA 0.398 4.740 4.350 -0.013 0.000 0.288 96 T C -0.009 174.768 174.700 0.128 0.000 1.033 96 T CA -0.846 61.263 62.100 0.014 0.000 1.033 96 T CB 1.716 70.556 68.868 -0.048 0.000 1.079 96 T HN 0.749 nan 8.240 nan 0.000 0.496 97 N N 0.450 119.217 118.700 0.112 0.000 2.207 97 N HA 0.061 4.793 4.740 -0.013 0.000 0.182 97 N C 0.266 175.812 175.510 0.060 0.000 1.020 97 N CA 0.862 53.971 53.050 0.099 0.000 0.858 97 N CB 0.092 38.636 38.487 0.094 0.000 0.991 97 N HN 0.566 nan 8.380 nan 0.000 0.427 98 K N 1.316 121.744 120.400 0.046 0.000 2.259 98 K HA 0.154 4.466 4.320 -0.013 0.000 0.252 98 K C -0.493 176.124 176.600 0.028 0.000 0.936 98 K CA -0.523 55.786 56.287 0.036 0.000 0.810 98 K CB 2.306 34.826 32.500 0.033 0.000 1.143 98 K HN 0.034 nan 8.250 nan 0.000 0.427 99 E N 2.334 122.551 120.200 0.028 0.000 2.376 99 E HA -0.085 4.257 4.350 -0.013 0.000 0.266 99 E C -0.576 176.042 176.600 0.030 0.000 1.009 99 E CA 0.638 57.050 56.400 0.020 0.000 0.902 99 E CB 0.155 29.868 29.700 0.021 0.000 0.972 99 E HN 0.759 nan 8.360 nan 0.000 0.439 100 N N 1.693 120.402 118.700 0.014 0.000 2.994 100 N HA -0.159 4.573 4.740 -0.013 0.000 0.221 100 N C -0.813 174.748 175.510 0.085 0.000 0.900 100 N CA 0.720 53.817 53.050 0.078 0.000 1.008 100 N CB -0.592 38.002 38.487 0.178 0.000 1.053 100 N HN 0.625 nan 8.380 nan 0.000 0.580 101 E N 1.310 121.522 120.200 0.020 0.000 2.421 101 E HA 0.178 4.520 4.350 -0.013 0.000 0.253 101 E C -0.004 176.582 176.600 -0.023 0.000 1.277 101 E CA -0.039 56.372 56.400 0.017 0.000 0.968 101 E CB 0.574 30.276 29.700 0.004 0.000 1.040 101 E HN 0.054 nan 8.360 nan 0.000 0.512 102 K N 1.681 122.049 120.400 -0.052 0.000 2.339 102 K HA 0.198 4.510 4.320 -0.013 0.000 0.286 102 K C 0.167 176.731 176.600 -0.059 0.000 1.050 102 K CA -0.097 56.114 56.287 -0.126 0.000 0.956 102 K CB 0.221 32.468 32.500 -0.421 0.000 0.990 102 K HN 0.387 nan 8.250 nan 0.000 0.475 103 I N -0.052 120.507 120.570 -0.020 0.000 2.918 103 I HA 0.478 4.640 4.170 -0.013 0.000 0.316 103 I C -0.528 175.637 176.117 0.080 0.000 1.001 103 I CA -0.686 60.556 61.300 -0.095 0.000 1.142 103 I CB 1.311 39.134 38.000 -0.296 0.000 1.356 103 I HN 0.545 nan 8.210 nan 0.000 0.524 104 K N 2.373 122.650 120.400 -0.205 0.000 2.569 104 K HA 0.499 4.811 4.320 -0.013 0.000 0.259 104 K C -2.284 174.113 176.600 -0.339 0.000 0.932 104 K CA -0.660 55.599 56.287 -0.046 0.000 0.833 104 K CB 1.464 33.990 32.500 0.044 0.000 1.340 104 K HN 0.621 nan 8.250 nan 0.000 0.429 105 F N 0.313 120.350 119.950 0.144 0.000 2.639 105 F HA 0.544 5.063 4.527 -0.014 0.000 0.339 105 F C 0.189 176.038 175.800 0.081 0.000 1.071 105 F CA -0.945 57.111 58.000 0.094 0.000 0.994 105 F CB 2.557 41.644 39.000 0.146 0.000 1.341 105 F HN 0.422 nan 8.300 nan 0.000 0.498 106 T N 1.579 116.324 114.554 0.318 0.000 2.829 106 T HA 0.510 4.852 4.350 -0.013 0.000 0.280 106 T C 0.245 175.042 174.700 0.162 0.000 0.999 106 T CA -0.432 61.771 62.100 0.172 0.000 0.983 106 T CB 0.805 69.741 68.868 0.114 0.000 0.968 106 T HN 0.441 nan 8.240 nan 0.000 0.446 107 L N 2.619 123.894 121.223 0.087 0.000 2.857 107 L HA 0.500 4.832 4.340 -0.013 0.000 0.249 107 L C 1.162 178.055 176.870 0.039 0.000 1.172 107 L CA -0.467 54.415 54.840 0.070 0.000 0.980 107 L CB -0.253 41.839 42.059 0.056 0.000 1.299 107 L HN 0.929 nan 8.230 nan 0.000 0.535 108 G N -0.222 108.589 108.800 0.018 0.000 2.655 108 G HA2 -0.015 3.937 3.960 -0.013 0.000 0.680 108 G HA3 -0.015 3.937 3.960 -0.013 0.000 0.680 108 G C -0.035 174.791 174.900 -0.123 0.000 1.302 108 G CA -0.714 44.387 45.100 0.002 0.000 0.872 108 G HN 0.304 nan 8.290 nan 0.000 0.540 109 G N -1.377 107.313 108.800 -0.182 0.000 2.634 109 G HA2 0.606 4.558 3.960 -0.013 0.000 0.255 109 G HA3 0.606 4.558 3.960 -0.013 0.000 0.255 109 G C 0.389 175.015 174.900 -0.457 0.000 1.205 109 G CA 0.754 45.646 45.100 -0.346 0.000 0.884 109 G HN 1.996 nan 8.290 nan 0.000 0.549 110 Y N -2.613 117.439 120.300 -0.413 0.000 2.675 110 Y HA 0.353 4.896 4.550 -0.012 0.000 0.248 110 Y C 1.323 177.047 175.900 -0.293 0.000 1.161 110 Y CA 0.140 57.997 58.100 -0.405 0.000 1.203 110 Y CB -0.103 38.179 38.460 -0.297 0.000 1.262 110 Y HN 0.477 nan 8.280 nan 0.000 0.544 111 T N -3.134 111.172 114.554 -0.412 0.000 3.058 111 T HA 0.295 4.637 4.350 -0.013 0.000 0.278 111 T C 0.898 175.421 174.700 -0.295 0.000 0.974 111 T CA 0.424 62.353 62.100 -0.284 0.000 0.893 111 T CB -0.282 68.398 68.868 -0.314 0.000 1.138 111 T HN 0.326 nan 8.240 nan 0.000 0.529 112 S N 2.077 117.518 115.700 -0.432 0.000 3.798 112 S HA 0.299 4.761 4.470 -0.013 0.000 0.185 112 S C 1.428 175.799 174.600 -0.381 0.000 0.882 112 S CA 0.054 58.058 58.200 -0.326 0.000 1.488 112 S CB -1.146 61.924 63.200 -0.216 0.000 0.639 112 S HN 0.353 nan 8.310 nan 0.000 0.687 113 F N 0.829 120.645 119.950 -0.223 0.000 2.481 113 F HA 0.239 4.758 4.527 -0.013 0.000 0.297 113 F C 1.706 177.129 175.800 -0.629 0.000 1.095 113 F CA 0.390 58.226 58.000 -0.274 0.000 1.465 113 F CB -0.799 38.128 39.000 -0.122 0.000 1.098 113 F HN 0.168 nan 8.300 nan 0.000 0.585 114 I N -0.022 119.985 120.570 -0.939 0.000 3.228 114 I HA 0.002 4.164 4.170 -0.013 0.000 0.279 114 I C 2.007 177.844 176.117 -0.467 0.000 1.221 114 I CA 0.431 61.220 61.300 -0.851 0.000 1.458 114 I CB -0.131 37.443 38.000 -0.709 0.000 1.105 114 I HN 0.157 nan 8.210 nan 0.000 0.445 115 R N 0.391 120.686 120.500 -0.342 0.000 2.316 115 R HA 0.184 4.516 4.340 -0.013 0.000 0.201 115 R C -0.242 175.992 176.300 -0.109 0.000 0.888 115 R CA 0.219 56.215 56.100 -0.174 0.000 1.041 115 R CB 0.238 30.463 30.300 -0.124 0.000 1.115 115 R HN 0.316 nan 8.270 nan 0.000 0.559 116 N N 0.764 119.398 118.700 -0.111 0.000 2.576 116 N HA 0.106 4.838 4.740 -0.013 0.000 0.269 116 N C -0.430 175.097 175.510 0.029 0.000 1.058 116 N CA -0.386 52.647 53.050 -0.028 0.000 0.860 116 N CB 1.479 39.953 38.487 -0.022 0.000 1.249 116 N HN -0.102 nan 8.380 nan 0.000 0.525 117 N N 1.226 119.976 118.700 0.083 0.000 2.202 117 N HA -0.267 4.465 4.740 -0.013 0.000 0.197 117 N C 0.763 176.406 175.510 0.222 0.000 0.995 117 N CA 2.251 55.417 53.050 0.194 0.000 0.894 117 N CB 0.126 38.728 38.487 0.193 0.000 1.010 117 N HN 0.678 nan 8.380 nan 0.000 0.453 118 T N -4.188 110.452 114.554 0.142 0.000 3.182 118 T HA 0.258 4.601 4.350 -0.013 0.000 0.277 118 T C 0.083 174.834 174.700 0.085 0.000 1.013 118 T CA -0.539 61.636 62.100 0.125 0.000 0.900 118 T CB 0.248 69.170 68.868 0.089 0.000 1.098 118 T HN -0.105 nan 8.240 nan 0.000 0.543 119 K N 2.798 123.251 120.400 0.088 0.000 2.284 119 K HA 0.271 4.584 4.320 -0.013 0.000 0.287 119 K C -0.055 176.566 176.600 0.036 0.000 1.081 119 K CA -0.011 56.300 56.287 0.040 0.000 0.910 119 K CB -0.117 32.388 32.500 0.009 0.000 1.088 119 K HN 0.510 nan 8.250 nan 0.000 0.478 120 N N 1.833 120.447 118.700 -0.144 0.000 2.740 120 N HA -0.266 4.466 4.740 -0.013 0.000 0.248 120 N C -0.533 174.763 175.510 -0.358 0.000 1.062 120 N CA 0.536 53.316 53.050 -0.449 0.000 0.704 120 N CB -0.984 37.408 38.487 -0.159 0.000 0.968 120 N HN 0.563 nan 8.380 nan 0.000 0.547 121 I N -2.398 118.024 120.570 -0.246 0.000 2.894 121 I HA 0.325 4.487 4.170 -0.013 0.000 0.302 121 I C 1.124 177.245 176.117 0.008 0.000 1.188 121 I CA -0.965 60.289 61.300 -0.078 0.000 1.014 121 I CB 1.671 39.690 38.000 0.032 0.000 1.242 121 I HN -0.200 nan 8.210 nan 0.000 0.430 122 V N 4.436 124.377 119.914 0.045 0.000 2.255 122 V HA -0.185 3.927 4.120 -0.013 0.000 0.247 122 V C 0.128 176.057 176.094 -0.275 0.000 1.051 122 V CA 1.743 64.009 62.300 -0.056 0.000 1.018 122 V CB -0.766 31.018 31.823 -0.066 0.000 0.641 122 V HN 0.643 nan 8.190 nan 0.000 0.445 123 Y N -1.648 118.750 120.300 0.163 0.000 2.570 123 Y HA 0.521 5.063 4.550 -0.013 0.000 0.345 123 Y C -2.389 173.605 175.900 0.155 0.000 1.014 123 Y CA -3.168 54.958 58.100 0.044 0.000 1.063 123 Y CB 0.983 39.316 38.460 -0.212 0.000 1.272 123 Y HN -0.038 nan 8.280 nan 0.000 0.477 124 P HA -0.088 nan 4.420 nan 0.000 0.262 124 P C 0.696 178.217 177.300 0.368 0.000 1.182 124 P CA 0.498 63.757 63.100 0.265 0.000 0.761 124 P CB 0.267 32.071 31.700 0.172 0.000 0.795 125 F N 4.438 124.574 119.950 0.311 0.000 2.111 125 F HA -0.308 4.211 4.527 -0.013 0.000 0.300 125 F C 1.544 177.563 175.800 0.366 0.000 1.088 125 F CA 2.531 60.776 58.000 0.408 0.000 1.243 125 F CB -0.484 38.721 39.000 0.342 0.000 0.996 125 F HN 0.341 nan 8.300 nan 0.000 0.483 126 D N -0.762 119.793 120.400 0.258 0.000 2.378 126 D HA -0.174 4.458 4.640 -0.013 0.000 0.222 126 D C 1.584 177.876 176.300 -0.014 0.000 0.980 126 D CA 0.833 54.887 54.000 0.090 0.000 0.907 126 D CB -1.016 39.860 40.800 0.127 0.000 0.899 126 D HN 0.472 nan 8.370 nan 0.000 0.527 127 Q N -1.229 118.535 119.800 -0.059 0.000 2.360 127 Q HA 0.099 4.431 4.340 -0.013 0.000 0.202 127 Q C -0.523 175.266 176.000 -0.352 0.000 0.915 127 Q CA 0.028 55.695 55.803 -0.228 0.000 0.943 127 Q CB 0.228 28.756 28.738 -0.349 0.000 1.064 127 Q HN 0.387 nan 8.270 nan 0.000 0.511 128 Y N -0.555 119.613 120.300 -0.221 0.000 2.342 128 Y HA 0.190 4.732 4.550 -0.013 0.000 0.334 128 Y C 1.039 176.745 175.900 -0.323 0.000 1.067 128 Y CA -0.730 57.170 58.100 -0.333 0.000 1.128 128 Y CB 0.888 39.041 38.460 -0.511 0.000 1.200 128 Y HN -0.055 nan 8.280 nan 0.000 0.464 129 I N -0.150 120.331 120.570 -0.148 0.000 3.081 129 I HA 0.430 4.592 4.170 -0.013 0.000 0.274 129 I C 0.770 176.807 176.117 -0.134 0.000 1.178 129 I CA 0.040 61.275 61.300 -0.108 0.000 1.460 129 I CB 0.177 38.129 38.000 -0.079 0.000 1.137 129 I HN 0.430 nan 8.210 nan 0.000 0.443 130 A N 1.111 123.731 122.820 -0.334 0.000 2.386 130 A HA 0.667 4.979 4.320 -0.013 0.000 0.311 130 A C -1.023 176.193 177.584 -0.614 0.000 1.068 130 A CA -0.377 51.427 52.037 -0.389 0.000 0.743 130 A CB 0.627 19.241 19.000 -0.643 0.000 1.258 130 A HN 0.347 nan 8.150 nan 0.000 0.429 131 H N 1.970 120.977 119.070 -0.105 0.000 2.791 131 H HA 0.216 4.764 4.556 -0.013 0.000 0.272 131 H C -1.329 174.092 175.328 0.155 0.000 1.188 131 H CA -0.471 55.576 56.048 -0.001 0.000 1.436 131 H CB 0.508 30.377 29.762 0.178 0.000 1.467 131 H HN 0.676 nan 8.280 nan 0.000 0.500 132 W N 2.669 124.022 121.300 0.089 0.000 2.359 132 W HA 0.394 5.045 4.660 -0.014 0.000 0.344 132 W C 0.182 176.716 176.519 0.025 0.000 1.170 132 W CA -0.777 56.585 57.345 0.028 0.000 1.296 132 W CB 0.845 30.285 29.460 -0.033 0.000 1.197 132 W HN 0.349 nan 8.180 nan 0.000 0.618 133 I N 3.701 124.413 120.570 0.235 0.000 2.468 133 I HA 0.268 4.430 4.170 -0.013 0.000 0.285 133 I C -0.618 175.445 176.117 -0.090 0.000 1.039 133 I CA -0.967 60.373 61.300 0.066 0.000 1.074 133 I CB 1.351 39.379 38.000 0.046 0.000 1.228 133 I HN 0.190 nan 8.210 nan 0.000 0.436 134 I N 5.543 125.999 120.570 -0.191 0.000 2.307 134 I HA 0.335 4.497 4.170 -0.013 0.000 0.287 134 I C 0.779 176.516 176.117 -0.634 0.000 1.054 134 I CA -0.148 60.910 61.300 -0.402 0.000 1.218 134 I CB 1.434 39.272 38.000 -0.269 0.000 1.398 134 I HN 0.617 nan 8.210 nan 0.000 0.475 135 G N 5.290 113.392 108.800 -1.163 0.000 2.389 135 G HA2 0.527 4.479 3.960 -0.013 0.000 0.317 135 G HA3 0.527 4.479 3.960 -0.013 0.000 0.317 135 G C -1.455 172.801 174.900 -1.073 0.000 1.137 135 G CA -0.205 44.131 45.100 -1.273 0.000 0.870 135 G HN 0.374 nan 8.290 nan 0.000 0.496 136 Y N 0.610 120.663 120.300 -0.413 0.000 2.331 136 Y HA 0.467 5.010 4.550 -0.011 0.000 0.334 136 Y C -0.040 175.748 175.900 -0.187 0.000 0.960 136 Y CA -0.661 57.178 58.100 -0.434 0.000 1.130 136 Y CB 2.605 40.548 38.460 -0.862 0.000 1.164 136 Y HN 0.356 nan 8.280 nan 0.000 0.458 137 V N 4.921 124.850 119.914 0.025 0.000 2.495 137 V HA 0.555 4.667 4.120 -0.013 0.000 0.298 137 V C -1.112 175.068 176.094 0.143 0.000 1.031 137 V CA -1.130 61.196 62.300 0.044 0.000 0.871 137 V CB 1.199 33.038 31.823 0.026 0.000 0.988 137 V HN 0.654 nan 8.190 nan 0.000 0.432 138 Y N 0.681 121.033 120.300 0.087 0.000 2.544 138 Y HA 0.744 5.286 4.550 -0.013 0.000 0.342 138 Y C -0.411 175.613 175.900 0.206 0.000 1.062 138 Y CA -1.058 57.157 58.100 0.193 0.000 1.023 138 Y CB 1.350 40.027 38.460 0.362 0.000 1.308 138 Y HN 0.436 nan 8.280 nan 0.000 0.457 139 T N 4.378 119.096 114.554 0.273 0.000 2.728 139 T HA 0.365 4.707 4.350 -0.013 0.000 0.296 139 T C -0.015 174.833 174.700 0.246 0.000 0.940 139 T CA -0.787 61.405 62.100 0.153 0.000 1.013 139 T CB 0.166 69.099 68.868 0.108 0.000 0.912 139 T HN 0.524 nan 8.240 nan 0.000 0.484 140 R N 2.094 122.667 120.500 0.122 0.000 2.570 140 R HA 0.209 4.541 4.340 -0.013 0.000 0.277 140 R C -0.545 175.813 176.300 0.096 0.000 1.039 140 R CA -0.235 55.933 56.100 0.114 0.000 1.065 140 R CB 0.378 30.590 30.300 -0.146 0.000 0.964 140 R HN 0.359 nan 8.270 nan 0.000 0.428 141 V N 3.860 123.841 119.914 0.111 0.000 2.294 141 V HA 0.281 4.393 4.120 -0.013 0.000 0.272 141 V C 0.547 176.662 176.094 0.036 0.000 1.027 141 V CA 0.154 62.490 62.300 0.061 0.000 0.823 141 V CB 0.397 32.249 31.823 0.048 0.000 1.030 141 V HN 1.127 nan 8.190 nan 0.000 0.457 142 A N 5.432 128.264 122.820 0.020 0.000 6.458 142 A HA -0.193 4.119 4.320 -0.013 0.000 0.279 142 A C 1.131 178.718 177.584 0.004 0.000 2.024 142 A CA 1.382 53.425 52.037 0.011 0.000 0.770 142 A CB -1.382 17.626 19.000 0.014 0.000 1.107 142 A HN 0.802 nan 8.150 nan 0.000 0.396 143 T N 0.215 114.772 114.554 0.004 0.000 3.010 143 T HA 0.239 4.582 4.350 -0.013 0.000 0.253 143 T C 1.103 175.808 174.700 0.009 0.000 0.939 143 T CA 1.424 63.524 62.100 0.001 0.000 0.910 143 T CB -0.125 68.740 68.868 -0.005 0.000 1.226 143 T HN 1.626 nan 8.240 nan 0.000 0.508 144 R N 1.246 121.753 120.500 0.012 0.000 3.853 144 R HA -0.308 4.024 4.340 -0.013 0.000 0.440 144 R C -0.067 176.242 176.300 0.016 0.000 0.241 144 R CA 1.411 57.521 56.100 0.017 0.000 1.395 144 R CB -1.218 29.095 30.300 0.022 0.000 0.984 144 R HN 0.389 nan 8.270 nan 0.000 0.570 145 K N -0.770 119.642 120.400 0.020 0.000 1.648 145 K HA 0.262 4.574 4.320 -0.013 0.000 0.269 145 K C -0.618 175.996 176.600 0.024 0.000 0.680 145 K CA 0.110 56.408 56.287 0.019 0.000 0.380 145 K CB 0.494 33.005 32.500 0.017 0.000 2.362 145 K HN 0.565 nan 8.250 nan 0.000 0.814 146 S N -0.225 115.490 115.700 0.024 0.000 2.617 146 S HA 0.246 4.709 4.470 -0.013 0.000 0.255 146 S C 0.419 175.044 174.600 0.041 0.000 1.318 146 S CA 0.606 58.824 58.200 0.030 0.000 0.978 146 S CB 0.425 63.640 63.200 0.025 0.000 0.961 146 S HN 0.559 nan 8.310 nan 0.000 0.582 147 S N 0.263 115.994 115.700 0.051 0.000 3.962 147 S HA 0.430 4.892 4.470 -0.013 0.000 0.175 147 S C 0.204 174.835 174.600 0.053 0.000 1.091 147 S CA 0.192 58.431 58.200 0.066 0.000 1.174 147 S CB -0.514 62.746 63.200 0.099 0.000 1.845 147 S HN 1.247 nan 8.310 nan 0.000 0.835 148 L N 0.253 121.519 121.223 0.072 0.000 4.892 148 L HA -0.036 4.296 4.340 -0.013 0.000 0.403 148 L C -0.122 176.742 176.870 -0.010 0.000 0.913 148 L CA 1.003 55.875 54.840 0.053 0.000 1.653 148 L CB -1.355 40.724 42.059 0.033 0.000 1.780 148 L HN 0.628 nan 8.230 nan 0.000 0.597 149 K N 1.105 121.495 120.400 -0.016 0.000 2.276 149 K HA 0.458 4.770 4.320 -0.013 0.000 0.285 149 K C 0.005 176.502 176.600 -0.172 0.000 1.062 149 K CA 0.004 56.209 56.287 -0.138 0.000 0.918 149 K CB 0.818 33.250 32.500 -0.114 0.000 1.055 149 K HN 0.100 nan 8.250 nan 0.000 0.477 150 T N 2.874 117.222 114.554 -0.344 0.000 2.929 150 T HA 0.514 4.857 4.350 -0.013 0.000 0.284 150 T C -1.069 173.376 174.700 -0.425 0.000 1.014 150 T CA -0.267 61.640 62.100 -0.321 0.000 1.051 150 T CB 0.408 69.055 68.868 -0.369 0.000 1.028 150 T HN 0.299 nan 8.240 nan 0.000 0.485 151 Y N 1.094 121.290 120.300 -0.173 0.000 2.665 151 Y HA 0.539 5.080 4.550 -0.015 0.000 0.336 151 Y C 0.356 176.202 175.900 -0.090 0.000 1.085 151 Y CA -1.456 56.583 58.100 -0.102 0.000 1.096 151 Y CB 1.286 39.705 38.460 -0.068 0.000 1.301 151 Y HN 0.731 nan 8.280 nan 0.000 0.493 152 N N -0.909 117.866 118.700 0.125 0.000 2.545 152 N HA 0.291 5.023 4.740 -0.013 0.000 0.289 152 N C 0.037 175.583 175.510 0.059 0.000 1.279 152 N CA -0.689 52.395 53.050 0.056 0.000 0.824 152 N CB 0.700 39.199 38.487 0.019 0.000 1.395 152 N HN 0.585 nan 8.380 nan 0.000 0.526 153 I N 0.209 120.800 120.570 0.036 0.000 2.530 153 I HA -0.151 4.011 4.170 -0.013 0.000 0.257 153 I C 0.609 176.742 176.117 0.026 0.000 1.179 153 I CA 1.418 62.735 61.300 0.028 0.000 1.440 153 I CB -0.768 37.244 38.000 0.021 0.000 1.087 153 I HN 0.638 nan 8.210 nan 0.000 0.440 154 N N 0.055 118.773 118.700 0.029 0.000 2.412 154 N HA -0.005 4.728 4.740 -0.013 0.000 0.184 154 N C 0.658 176.191 175.510 0.039 0.000 1.101 154 N CA 0.415 53.480 53.050 0.026 0.000 0.881 154 N CB 0.122 38.620 38.487 0.018 0.000 0.969 154 N HN 0.447 nan 8.380 nan 0.000 0.459 155 E N 0.162 120.402 120.200 0.067 0.000 2.499 155 E HA 0.048 4.390 4.350 -0.013 0.000 0.199 155 E C 0.788 177.412 176.600 0.041 0.000 1.016 155 E CA -0.190 56.272 56.400 0.103 0.000 0.933 155 E CB 0.349 30.195 29.700 0.244 0.000 1.050 155 E HN 0.171 nan 8.360 nan 0.000 0.462 156 L N 2.040 123.267 121.223 0.007 0.000 2.034 156 L HA -0.241 4.091 4.340 -0.013 0.000 0.217 156 L C 1.590 178.427 176.870 -0.055 0.000 1.077 156 L CA 1.776 56.597 54.840 -0.031 0.000 0.769 156 L CB -0.553 41.498 42.059 -0.014 0.000 0.890 156 L HN 0.167 nan 8.230 nan 0.000 0.435 157 N N -1.097 117.584 118.700 -0.032 0.000 2.467 157 N HA -0.093 4.639 4.740 -0.013 0.000 0.184 157 N C 1.504 176.990 175.510 -0.040 0.000 1.106 157 N CA 0.374 53.402 53.050 -0.036 0.000 0.892 157 N CB 0.103 38.577 38.487 -0.022 0.000 0.969 157 N HN 0.531 nan 8.380 nan 0.000 0.454 158 E N 0.446 120.626 120.200 -0.033 0.000 2.474 158 E HA 0.104 4.446 4.350 -0.013 0.000 0.194 158 E C -0.060 176.476 176.600 -0.107 0.000 1.041 158 E CA -0.113 56.283 56.400 -0.007 0.000 0.874 158 E CB 0.336 30.090 29.700 0.089 0.000 0.914 158 E HN 0.246 nan 8.360 nan 0.000 0.498 159 I N 3.872 124.287 120.570 -0.258 0.000 2.471 159 I HA 0.122 4.284 4.170 -0.013 0.000 0.286 159 I C -1.957 174.020 176.117 -0.234 0.000 1.079 159 I CA -1.854 59.175 61.300 -0.452 0.000 1.398 159 I CB 0.525 38.222 38.000 -0.505 0.000 1.403 159 I HN -0.042 nan 8.210 nan 0.000 0.530 160 P HA 0.188 nan 4.420 nan 0.000 0.280 160 P C -1.097 176.169 177.300 -0.058 0.000 1.300 160 P CA -0.450 62.598 63.100 -0.087 0.000 0.785 160 P CB 0.421 32.099 31.700 -0.037 0.000 0.874 161 K N 5.098 125.469 120.400 -0.048 0.000 2.172 161 K HA 0.255 4.567 4.320 -0.013 0.000 0.276 161 K C -1.835 174.795 176.600 0.050 0.000 1.013 161 K CA -1.683 54.602 56.287 -0.005 0.000 0.913 161 K CB 1.004 33.428 32.500 -0.125 0.000 1.055 161 K HN 0.280 nan 8.250 nan 0.000 0.461 162 P HA -0.012 nan 4.420 nan 0.000 0.253 162 P C -1.049 176.450 177.300 0.332 0.000 1.260 162 P CA 0.444 63.654 63.100 0.184 0.000 0.800 162 P CB -0.126 31.639 31.700 0.108 0.000 1.162 163 Y N -2.568 117.756 120.300 0.040 0.000 2.689 163 Y HA 0.759 5.301 4.550 -0.012 0.000 0.333 163 Y C -0.837 175.141 175.900 0.129 0.000 1.208 163 Y CA -2.054 56.133 58.100 0.145 0.000 1.055 163 Y CB 0.775 39.306 38.460 0.119 0.000 1.304 163 Y HN -0.334 nan 8.280 nan 0.000 0.455 164 K N -0.295 120.152 120.400 0.078 0.000 2.213 164 K HA 0.593 4.906 4.320 -0.013 0.000 0.254 164 K C 0.038 176.707 176.600 0.114 0.000 1.062 164 K CA -0.977 55.275 56.287 -0.059 0.000 0.884 164 K CB 1.775 34.274 32.500 -0.001 0.000 1.437 164 K HN 1.308 nan 8.250 nan 0.000 0.464 165 G N 1.372 110.207 108.800 0.059 0.000 2.465 165 G HA2 -0.168 3.785 3.960 -0.013 0.000 0.310 165 G HA3 -0.168 3.785 3.960 -0.013 0.000 0.310 165 G C -0.170 174.811 174.900 0.135 0.000 0.299 165 G CA 0.269 45.414 45.100 0.076 0.000 1.113 165 G HN 0.206 nan 8.290 nan 0.000 0.469 166 V N 3.933 123.978 119.914 0.217 0.000 2.508 166 V HA 0.324 4.437 4.120 -0.013 0.000 0.281 166 V C 0.482 176.659 176.094 0.138 0.000 1.041 166 V CA 0.082 62.537 62.300 0.258 0.000 1.016 166 V CB 1.080 33.157 31.823 0.425 0.000 0.984 166 V HN 0.612 nan 8.190 nan 0.000 0.478 167 K N 4.008 124.434 120.400 0.042 0.000 2.426 167 K HA 0.806 5.118 4.320 -0.013 0.000 0.251 167 K C -1.152 175.468 176.600 0.033 0.000 0.941 167 K CA -0.720 55.545 56.287 -0.036 0.000 0.808 167 K CB 2.899 35.103 32.500 -0.493 0.000 1.265 167 K HN 0.399 nan 8.250 nan 0.000 0.432 168 V N 2.736 122.722 119.914 0.120 0.000 3.078 168 V HA 0.808 4.920 4.120 -0.013 0.000 0.311 168 V C -1.957 174.230 176.094 0.155 0.000 1.138 168 V CA -0.711 61.480 62.300 -0.181 0.000 1.007 168 V CB 1.848 33.364 31.823 -0.511 0.000 1.045 168 V HN 0.762 nan 8.190 nan 0.000 0.432 169 F N 3.033 122.917 119.950 -0.109 0.000 2.713 169 F HA 0.791 5.311 4.527 -0.012 0.000 0.311 169 F C -1.846 173.808 175.800 -0.244 0.000 1.141 169 F CA -1.269 56.680 58.000 -0.085 0.000 0.939 169 F CB 1.673 40.624 39.000 -0.081 0.000 1.325 169 F HN 0.527 nan 8.300 nan 0.000 0.453 170 L N 2.303 123.577 121.223 0.085 0.000 2.381 170 L HA 0.728 5.060 4.340 -0.013 0.000 0.274 170 L C -1.233 175.614 176.870 -0.039 0.000 0.988 170 L CA -0.397 54.374 54.840 -0.115 0.000 0.824 170 L CB 1.754 43.587 42.059 -0.377 0.000 1.263 170 L HN 0.865 nan 8.230 nan 0.000 0.410 171 Q N 2.135 121.927 119.800 -0.012 0.000 2.575 171 Q HA 0.346 4.678 4.340 -0.013 0.000 0.290 171 Q C -1.822 174.178 176.000 -0.000 0.000 0.963 171 Q CA -0.603 55.169 55.803 -0.051 0.000 0.783 171 Q CB 2.287 31.025 28.738 0.000 0.000 1.467 171 Q HN 0.523 nan 8.270 nan 0.000 0.402 172 D N 1.932 122.299 120.400 -0.055 0.000 2.351 172 D HA 0.051 4.683 4.640 -0.013 0.000 0.251 172 D C 0.536 176.767 176.300 -0.114 0.000 1.137 172 D CA -0.057 53.966 54.000 0.038 0.000 0.879 172 D CB 1.272 42.017 40.800 -0.092 0.000 1.181 172 D HN 0.529 nan 8.370 nan 0.000 0.448 173 K N 3.659 124.083 120.400 0.039 0.000 2.074 173 K HA -0.156 4.157 4.320 -0.013 0.000 0.209 173 K C 2.021 178.414 176.600 -0.345 0.000 1.048 173 K CA 1.290 57.541 56.287 -0.061 0.000 0.926 173 K CB -0.115 32.426 32.500 0.068 0.000 0.713 173 K HN 0.704 nan 8.250 nan 0.000 0.444 174 W N 0.710 121.718 121.300 -0.487 0.000 2.465 174 W HA -0.067 4.586 4.660 -0.013 0.000 0.268 174 W C 1.163 177.471 176.519 -0.351 0.000 1.242 174 W CA 0.328 57.153 57.345 -0.867 0.000 1.248 174 W CB -0.610 28.494 29.460 -0.593 0.000 1.118 174 W HN -0.140 nan 8.180 nan 0.000 0.587 175 V N 2.824 122.036 119.914 -1.170 0.000 2.591 175 V HA -0.232 3.880 4.120 -0.013 0.000 0.249 175 V C 2.145 177.937 176.094 -0.504 0.000 1.053 175 V CA 2.027 63.684 62.300 -1.072 0.000 1.068 175 V CB -0.545 30.581 31.823 -1.162 0.000 0.689 175 V HN 0.274 nan 8.190 nan 0.000 0.462 176 I N -1.510 118.826 120.570 -0.390 0.000 3.976 176 I HA 0.578 4.740 4.170 -0.013 0.000 0.337 176 I C 0.933 176.953 176.117 -0.161 0.000 1.359 176 I CA -0.204 60.876 61.300 -0.366 0.000 1.098 176 I CB -0.169 37.569 38.000 -0.437 0.000 1.027 176 I HN 0.012 nan 8.210 nan 0.000 0.394 177 A N 1.369 124.160 122.820 -0.048 0.000 2.386 177 A HA 0.724 5.036 4.320 -0.013 0.000 0.248 177 A C 0.602 178.357 177.584 0.285 0.000 1.082 177 A CA 0.316 52.452 52.037 0.165 0.000 0.789 177 A CB -0.039 19.087 19.000 0.209 0.000 1.025 177 A HN 0.463 nan 8.150 nan 0.000 0.490 178 G N -0.780 108.224 108.800 0.339 0.000 3.016 178 G HA2 0.476 4.428 3.960 -0.013 0.000 0.270 178 G HA3 0.476 4.428 3.960 -0.013 0.000 0.270 178 G C -0.025 175.076 174.900 0.334 0.000 1.352 178 G CA 0.327 45.548 45.100 0.202 0.000 1.060 178 G HN 0.695 nan 8.290 nan 0.000 0.538 179 D N -1.713 118.686 120.400 -0.003 0.000 2.367 179 D HA 0.050 4.682 4.640 -0.013 0.000 0.207 179 D C 0.731 177.125 176.300 0.158 0.000 1.034 179 D CA 0.124 54.001 54.000 -0.205 0.000 0.861 179 D CB -0.050 40.435 40.800 -0.524 0.000 0.943 179 D HN 0.228 nan 8.370 nan 0.000 0.515 180 L N 0.669 122.055 121.223 0.271 0.000 2.325 180 L HA 0.710 5.042 4.340 -0.013 0.000 0.278 180 L C 0.423 177.504 176.870 0.351 0.000 1.023 180 L CA -1.584 53.427 54.840 0.286 0.000 0.811 180 L CB 1.682 43.855 42.059 0.190 0.000 1.249 180 L HN -0.118 nan 8.230 nan 0.000 0.431 181 A N 1.602 124.619 122.820 0.329 0.000 2.425 181 A HA 0.551 4.863 4.320 -0.013 0.000 0.242 181 A C 0.694 178.387 177.584 0.182 0.000 1.077 181 A CA 0.273 52.479 52.037 0.282 0.000 0.781 181 A CB 0.244 19.469 19.000 0.375 0.000 1.020 181 A HN 0.848 nan 8.150 nan 0.000 0.494 182 G N 0.198 109.068 108.800 0.117 0.000 2.684 182 G HA2 0.420 4.372 3.960 -0.013 0.000 0.255 182 G HA3 0.420 4.372 3.960 -0.013 0.000 0.255 182 G C 0.168 175.112 174.900 0.073 0.000 1.219 182 G CA -0.081 45.064 45.100 0.076 0.000 0.901 182 G HN 0.774 nan 8.290 nan 0.000 0.548 183 S N -0.811 114.914 115.700 0.041 0.000 2.525 183 S HA 0.574 5.036 4.470 -0.013 0.000 0.278 183 S C 0.587 175.205 174.600 0.030 0.000 1.234 183 S CA 0.666 58.887 58.200 0.035 0.000 1.058 183 S CB 1.093 64.301 63.200 0.014 0.000 0.983 183 S HN 1.925 nan 8.310 nan 0.000 0.495 184 G N 3.440 112.259 108.800 0.032 0.000 2.905 184 G HA2 -0.175 3.777 3.960 -0.013 0.000 0.245 184 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.245 184 G C 0.116 175.029 174.900 0.022 0.000 1.004 184 G CA 0.014 45.129 45.100 0.025 0.000 1.089 184 G HN 0.834 nan 8.290 nan 0.000 0.456 185 N N -0.717 117.994 118.700 0.019 0.000 2.036 185 N HA -0.275 4.457 4.740 -0.013 0.000 0.208 185 N C 1.239 176.760 175.510 0.018 0.000 1.649 185 N CA 1.418 54.469 53.050 0.002 0.000 3.834 185 N CB -1.293 37.183 38.487 -0.020 0.000 1.167 185 N HN 1.697 nan 8.380 nan 0.000 0.833 186 T N -0.635 113.954 114.554 0.058 0.000 6.387 186 T HA -0.178 4.164 4.350 -0.013 0.000 0.290 186 T C 0.617 175.403 174.700 0.143 0.000 1.901 186 T CA 1.998 64.188 62.100 0.149 0.000 3.035 186 T CB -1.597 67.364 68.868 0.156 0.000 1.917 186 T HN 0.595 nan 8.240 nan 0.000 1.121 187 T N 1.308 115.817 114.554 -0.074 0.000 3.001 187 T HA 0.157 4.499 4.350 -0.013 0.000 0.251 187 T C 0.519 174.898 174.700 -0.535 0.000 1.040 187 T CA 0.279 62.136 62.100 -0.405 0.000 0.985 187 T CB 0.091 68.806 68.868 -0.256 0.000 1.011 187 T HN 0.858 nan 8.240 nan 0.000 0.509 188 N N 0.909 119.507 118.700 -0.170 0.000 2.342 188 N HA 0.399 5.131 4.740 -0.013 0.000 0.293 188 N C -0.734 174.742 175.510 -0.057 0.000 1.026 188 N CA -0.722 52.257 53.050 -0.118 0.000 0.857 188 N CB 1.618 40.029 38.487 -0.126 0.000 1.256 188 N HN 0.088 nan 8.380 nan 0.000 0.484 189 I N 1.663 122.093 120.570 -0.232 0.000 2.828 189 I HA -0.027 4.135 4.170 -0.013 0.000 0.292 189 I C 1.283 177.306 176.117 -0.156 0.000 1.206 189 I CA 0.232 61.234 61.300 -0.498 0.000 1.420 189 I CB -0.074 37.483 38.000 -0.738 0.000 1.368 189 I HN 0.653 nan 8.210 nan 0.000 0.556 190 G N 4.699 113.477 108.800 -0.036 0.000 2.420 190 G HA2 0.427 4.379 3.960 -0.013 0.000 0.284 190 G HA3 0.427 4.379 3.960 -0.013 0.000 0.284 190 G C 0.111 175.098 174.900 0.146 0.000 1.177 190 G CA -0.465 44.686 45.100 0.085 0.000 0.841 190 G HN 0.711 nan 8.290 nan 0.000 0.527 191 S N 1.377 117.197 115.700 0.200 0.000 2.652 191 S HA 0.544 5.006 4.470 -0.013 0.000 0.267 191 S C 0.846 175.557 174.600 0.185 0.000 1.201 191 S CA -0.745 57.602 58.200 0.245 0.000 0.996 191 S CB 0.492 63.979 63.200 0.480 0.000 1.054 191 S HN 0.842 nan 8.310 nan 0.000 0.561 192 I N -0.941 119.670 120.570 0.069 0.000 2.882 192 I HA 0.257 4.419 4.170 -0.013 0.000 0.286 192 I C 0.418 176.633 176.117 0.163 0.000 1.139 192 I CA -0.411 60.885 61.300 -0.006 0.000 1.379 192 I CB 0.167 38.032 38.000 -0.225 0.000 1.410 192 I HN 0.765 nan 8.210 nan 0.000 0.594 193 H N 3.914 123.004 119.070 0.033 0.000 2.690 193 H HA 0.682 5.231 4.556 -0.013 0.000 0.280 193 H C -0.711 174.665 175.328 0.080 0.000 1.138 193 H CA -0.452 55.646 56.048 0.083 0.000 1.241 193 H CB 0.648 30.439 29.762 0.048 0.000 1.394 193 H HN 0.902 nan 8.280 nan 0.000 0.489 194 A N 3.417 126.310 122.820 0.121 0.000 2.524 194 A HA 0.170 4.482 4.320 -0.013 0.000 0.303 194 A C -1.567 176.125 177.584 0.179 0.000 1.195 194 A CA -0.854 51.213 52.037 0.050 0.000 0.651 194 A CB 0.797 19.808 19.000 0.018 0.000 1.323 194 A HN 0.819 nan 8.150 nan 0.000 0.479 195 H N -0.286 118.831 119.070 0.079 0.000 2.722 195 H HA 0.324 4.873 4.556 -0.012 0.000 0.328 195 H C 1.089 176.555 175.328 0.230 0.000 1.067 195 H CA 0.907 57.032 56.048 0.127 0.000 1.447 195 H CB 0.356 30.161 29.762 0.071 0.000 1.469 195 H HN 0.727 nan 8.280 nan 0.000 0.544 196 Y N 4.612 124.793 120.300 -0.199 0.000 2.136 196 Y HA -0.471 4.071 4.550 -0.013 0.000 0.271 196 Y C 2.274 178.283 175.900 0.181 0.000 1.252 196 Y CA 2.536 60.627 58.100 -0.015 0.000 1.117 196 Y CB -0.158 38.198 38.460 -0.172 0.000 0.932 196 Y HN 0.624 nan 8.280 nan 0.000 0.512 197 K N 0.551 121.137 120.400 0.310 0.000 2.127 197 K HA -0.259 4.054 4.320 -0.013 0.000 0.208 197 K C 1.635 178.196 176.600 -0.064 0.000 1.047 197 K CA 2.216 58.575 56.287 0.119 0.000 0.927 197 K CB -0.629 32.060 32.500 0.314 0.000 0.716 197 K HN 0.623 nan 8.250 nan 0.000 0.450 198 D N -0.782 119.616 120.400 -0.003 0.000 2.219 198 D HA -0.122 4.510 4.640 -0.013 0.000 0.205 198 D C 1.857 177.981 176.300 -0.294 0.000 0.970 198 D CA 0.778 54.701 54.000 -0.129 0.000 0.851 198 D CB -0.094 40.643 40.800 -0.105 0.000 0.943 198 D HN 0.168 nan 8.370 nan 0.000 0.488 199 F N 0.868 120.538 119.950 -0.466 0.000 2.113 199 F HA -0.150 4.369 4.527 -0.012 0.000 0.297 199 F C 2.536 177.866 175.800 -0.784 0.000 1.103 199 F CA 0.598 58.129 58.000 -0.781 0.000 1.248 199 F CB -0.596 37.542 39.000 -1.436 0.000 0.999 199 F HN -0.207 nan 8.300 nan 0.000 0.475 200 V N -0.608 118.980 119.914 -0.544 0.000 2.515 200 V HA -0.227 3.885 4.120 -0.013 0.000 0.250 200 V C 2.141 178.092 176.094 -0.240 0.000 1.058 200 V CA 1.744 63.817 62.300 -0.378 0.000 1.064 200 V CB -0.369 31.229 31.823 -0.374 0.000 0.675 200 V HN 0.183 nan 8.190 nan 0.000 0.461 201 E N 0.005 120.070 120.200 -0.225 0.000 2.107 201 E HA 0.066 4.408 4.350 -0.013 0.000 0.191 201 E C 1.759 178.250 176.600 -0.181 0.000 0.982 201 E CA 1.062 57.367 56.400 -0.159 0.000 0.809 201 E CB -0.058 29.564 29.700 -0.130 0.000 0.756 201 E HN 0.548 nan 8.360 nan 0.000 0.459 202 G N 0.330 108.978 108.800 -0.254 0.000 2.159 202 G HA2 -0.296 3.657 3.960 -0.013 0.000 0.227 202 G HA3 -0.296 3.657 3.960 -0.013 0.000 0.227 202 G C -0.111 174.628 174.900 -0.269 0.000 0.986 202 G CA 0.106 45.033 45.100 -0.288 0.000 0.651 202 G HN 0.198 nan 8.290 nan 0.000 0.523 203 K N 1.389 121.650 120.400 -0.231 0.000 2.319 203 K HA 0.397 4.710 4.320 -0.013 0.000 0.277 203 K C 1.292 177.755 176.600 -0.228 0.000 1.111 203 K CA 0.638 56.812 56.287 -0.189 0.000 1.093 203 K CB 0.282 32.692 32.500 -0.149 0.000 0.910 203 K HN 0.410 nan 8.250 nan 0.000 0.452 204 G N 1.666 110.350 108.800 -0.195 0.000 2.890 204 G HA2 0.402 4.355 3.960 -0.013 0.000 0.189 204 G HA3 0.402 4.355 3.960 -0.013 0.000 0.189 204 G C 0.440 175.252 174.900 -0.147 0.000 1.342 204 G CA -0.525 44.459 45.100 -0.192 0.000 1.026 204 G HN 0.505 nan 8.290 nan 0.000 0.579 205 I N -1.557 118.912 120.570 -0.168 0.000 3.971 205 I HA 0.335 4.497 4.170 -0.013 0.000 0.303 205 I C -0.165 175.792 176.117 -0.268 0.000 1.233 205 I CA -0.166 60.962 61.300 -0.286 0.000 1.346 205 I CB 0.455 38.143 38.000 -0.520 0.000 1.273 205 I HN 0.086 nan 8.210 nan 0.000 0.448 206 F N 1.228 121.218 119.950 0.067 0.000 2.382 206 F HA 0.106 4.625 4.527 -0.013 0.000 0.331 206 F C 1.564 177.513 175.800 0.249 0.000 1.121 206 F CA -0.105 57.992 58.000 0.163 0.000 1.183 206 F CB 0.408 39.591 39.000 0.305 0.000 1.207 206 F HN -0.093 nan 8.300 nan 0.000 0.555 207 D N -0.299 120.372 120.400 0.452 0.000 2.289 207 D HA 0.008 4.640 4.640 -0.013 0.000 0.207 207 D C 0.043 176.490 176.300 0.244 0.000 0.966 207 D CA 0.955 55.135 54.000 0.301 0.000 0.868 207 D CB 0.445 41.372 40.800 0.211 0.000 0.943 207 D HN 0.480 nan 8.370 nan 0.000 0.514 208 S N -1.762 114.010 115.700 0.120 0.000 2.627 208 S HA 0.106 4.568 4.470 -0.013 0.000 0.268 208 S C 0.347 174.440 174.600 -0.846 0.000 1.130 208 S CA -0.832 57.073 58.200 -0.492 0.000 0.819 208 S CB 1.635 64.688 63.200 -0.245 0.000 1.100 208 S HN -0.079 nan 8.310 nan 0.000 0.465 209 E N 0.224 119.464 120.200 -1.599 0.000 2.265 209 E HA -0.178 4.165 4.350 -0.013 0.000 0.196 209 E C 0.686 177.110 176.600 -0.294 0.000 0.996 209 E CA 1.499 57.242 56.400 -1.094 0.000 0.832 209 E CB -0.128 28.910 29.700 -1.104 0.000 0.756 209 E HN 0.589 nan 8.360 nan 0.000 0.491 210 D N 0.156 120.406 120.400 -0.250 0.000 2.162 210 D HA -0.140 4.492 4.640 -0.013 0.000 0.203 210 D C 1.678 177.956 176.300 -0.036 0.000 0.967 210 D CA 0.682 54.633 54.000 -0.081 0.000 0.840 210 D CB -0.001 40.770 40.800 -0.048 0.000 0.972 210 D HN 0.318 nan 8.370 nan 0.000 0.482 211 E N -0.007 120.174 120.200 -0.031 0.000 2.150 211 E HA -0.151 4.191 4.350 -0.013 0.000 0.193 211 E C 1.966 178.388 176.600 -0.297 0.000 0.985 211 E CA 0.290 56.699 56.400 0.014 0.000 0.814 211 E CB -0.036 29.781 29.700 0.194 0.000 0.752 211 E HN 0.133 nan 8.360 nan 0.000 0.466 212 F N 1.349 120.945 119.950 -0.590 0.000 2.075 212 F HA -0.195 4.324 4.527 -0.013 0.000 0.297 212 F C 1.882 177.465 175.800 -0.361 0.000 1.113 212 F CA 1.466 58.898 58.000 -0.946 0.000 1.218 212 F CB -0.455 38.305 39.000 -0.400 0.000 0.984 212 F HN -0.033 nan 8.300 nan 0.000 0.472 213 L N 0.205 121.230 121.223 -0.329 0.000 2.079 213 L HA -0.223 4.109 4.340 -0.013 0.000 0.210 213 L C 2.212 178.957 176.870 -0.209 0.000 1.081 213 L CA 1.832 56.495 54.840 -0.295 0.000 0.752 213 L CB -0.874 41.180 42.059 -0.008 0.000 0.896 213 L HN 0.210 nan 8.230 nan 0.000 0.433 214 D N -0.942 119.384 120.400 -0.123 0.000 2.084 214 D HA -0.277 4.355 4.640 -0.013 0.000 0.194 214 D C 2.091 178.360 176.300 -0.052 0.000 0.990 214 D CA 1.233 55.241 54.000 0.014 0.000 0.826 214 D CB -0.140 40.775 40.800 0.193 0.000 0.971 214 D HN 0.286 nan 8.370 nan 0.000 0.453 215 Y N -0.479 119.508 120.300 -0.523 0.000 2.114 215 Y HA -0.230 4.312 4.550 -0.013 0.000 0.282 215 Y C 1.836 177.393 175.900 -0.572 0.000 1.165 215 Y CA 1.971 59.552 58.100 -0.865 0.000 1.148 215 Y CB -0.539 37.216 38.460 -1.176 0.000 0.972 215 Y HN 0.123 nan 8.280 nan 0.000 0.504 216 W N 0.252 121.396 121.300 -0.261 0.000 2.465 216 W HA -0.043 4.610 4.660 -0.012 0.000 0.268 216 W C 2.285 178.647 176.519 -0.262 0.000 1.242 216 W CA 1.032 58.162 57.345 -0.358 0.000 1.248 216 W CB -0.081 29.026 29.460 -0.589 0.000 1.118 216 W HN -0.078 nan 8.180 nan 0.000 0.587 217 R N -0.102 120.378 120.500 -0.034 0.000 2.210 217 R HA 0.018 4.350 4.340 -0.013 0.000 0.203 217 R C 1.119 177.417 176.300 -0.004 0.000 1.010 217 R CA 0.809 56.905 56.100 -0.005 0.000 1.008 217 R CB -0.287 30.005 30.300 -0.014 0.000 0.923 217 R HN 0.153 nan 8.270 nan 0.000 0.469 218 N N 0.005 118.686 118.700 -0.031 0.000 2.280 218 N HA -0.069 4.663 4.740 -0.013 0.000 0.192 218 N C -0.388 174.901 175.510 -0.368 0.000 1.109 218 N CA 0.042 53.025 53.050 -0.112 0.000 0.855 218 N CB 0.121 38.589 38.487 -0.031 0.000 0.974 218 N HN 0.125 nan 8.380 nan 0.000 0.482 219 Y N 2.896 122.899 120.300 -0.496 0.000 2.745 219 Y HA -0.066 4.476 4.550 -0.013 0.000 0.335 219 Y C 0.531 176.140 175.900 -0.484 0.000 1.212 219 Y CA 0.070 57.739 58.100 -0.717 0.000 1.535 219 Y CB 0.223 38.200 38.460 -0.804 0.000 1.220 219 Y HN -0.121 nan 8.280 nan 0.000 0.531 220 E N 6.074 125.750 120.200 -0.872 0.000 2.299 220 E HA 0.015 4.357 4.350 -0.013 0.000 0.272 220 E C 0.705 177.100 176.600 -0.342 0.000 1.043 220 E CA -0.018 56.077 56.400 -0.510 0.000 0.895 220 E CB 0.633 30.027 29.700 -0.510 0.000 1.011 220 E HN 0.724 nan 8.360 nan 0.000 0.432 221 R N 1.161 121.639 120.500 -0.037 0.000 2.341 221 R HA 0.000 4.333 4.340 -0.013 0.000 0.213 221 R C 0.516 176.837 176.300 0.034 0.000 1.082 221 R CA 0.642 56.822 56.100 0.134 0.000 1.017 221 R CB -0.036 30.364 30.300 0.167 0.000 0.860 221 R HN 0.150 nan 8.270 nan 0.000 0.473 222 T N -0.638 113.872 114.554 -0.073 0.000 2.797 222 T HA 0.139 4.481 4.350 -0.013 0.000 0.279 222 T C 0.831 175.465 174.700 -0.109 0.000 0.991 222 T CA -0.589 61.471 62.100 -0.067 0.000 0.979 222 T CB 1.984 70.814 68.868 -0.063 0.000 0.943 222 T HN 0.016 nan 8.240 nan 0.000 0.444 223 S N 2.722 118.384 115.700 -0.063 0.000 2.414 223 S HA -0.295 4.167 4.470 -0.013 0.000 0.238 223 S C 2.040 176.581 174.600 -0.099 0.000 1.055 223 S CA 2.524 60.685 58.200 -0.066 0.000 1.174 223 S CB -0.284 62.900 63.200 -0.027 0.000 1.087 223 S HN 0.785 nan 8.310 nan 0.000 0.428 224 Q N 1.154 120.906 119.800 -0.080 0.000 2.096 224 Q HA 0.064 4.396 4.340 -0.013 0.000 0.204 224 Q C 2.224 178.152 176.000 -0.121 0.000 0.982 224 Q CA 1.456 57.209 55.803 -0.083 0.000 0.850 224 Q CB -0.817 27.885 28.738 -0.059 0.000 0.901 224 Q HN 0.551 nan 8.270 nan 0.000 0.422 225 L N 0.122 121.262 121.223 -0.138 0.000 2.127 225 L HA -0.190 4.143 4.340 -0.013 0.000 0.211 225 L C 2.589 179.291 176.870 -0.281 0.000 1.089 225 L CA 1.187 55.918 54.840 -0.181 0.000 0.757 225 L CB -0.181 41.775 42.059 -0.172 0.000 0.899 225 L HN 0.239 nan 8.230 nan 0.000 0.434 226 R N -0.046 120.267 120.500 -0.312 0.000 2.120 226 R HA -0.159 4.173 4.340 -0.013 0.000 0.234 226 R C 1.853 177.951 176.300 -0.338 0.000 1.123 226 R CA 1.745 57.578 56.100 -0.445 0.000 0.975 226 R CB -0.151 29.904 30.300 -0.409 0.000 0.866 226 R HN 0.482 nan 8.270 nan 0.000 0.446 227 N N -0.039 118.535 118.700 -0.210 0.000 2.381 227 N HA -0.123 4.609 4.740 -0.013 0.000 0.182 227 N C 0.861 176.291 175.510 -0.135 0.000 1.025 227 N CA 1.063 54.031 53.050 -0.137 0.000 0.888 227 N CB 0.053 38.488 38.487 -0.087 0.000 0.965 227 N HN 0.156 nan 8.380 nan 0.000 0.438 228 D N 0.379 120.675 120.400 -0.174 0.000 2.097 228 D HA -0.043 4.589 4.640 -0.013 0.000 0.197 228 D C 1.525 177.728 176.300 -0.161 0.000 0.984 228 D CA 1.248 55.164 54.000 -0.141 0.000 0.826 228 D CB 0.258 40.974 40.800 -0.138 0.000 0.973 228 D HN 0.259 nan 8.370 nan 0.000 0.460 229 K N -1.120 119.061 120.400 -0.366 0.000 2.878 229 K HA 0.197 4.509 4.320 -0.013 0.000 0.204 229 K C -0.125 176.222 176.600 -0.422 0.000 1.093 229 K CA 0.012 55.958 56.287 -0.568 0.000 1.250 229 K CB 0.010 31.774 32.500 -1.227 0.000 1.692 229 K HN 0.116 nan 8.250 nan 0.000 0.470 230 Y N -1.117 118.884 120.300 -0.499 0.000 2.553 230 Y HA 0.446 4.988 4.550 -0.013 0.000 0.347 230 Y C -0.344 175.368 175.900 -0.312 0.000 1.019 230 Y CA -1.126 56.789 58.100 -0.308 0.000 1.032 230 Y CB 1.284 39.610 38.460 -0.222 0.000 1.284 230 Y HN 0.129 nan 8.280 nan 0.000 0.466 231 N N 0.442 119.181 118.700 0.065 0.000 2.171 231 N HA 0.166 4.898 4.740 -0.013 0.000 0.212 231 N C -1.348 174.299 175.510 0.229 0.000 1.184 231 N CA -0.156 52.922 53.050 0.046 0.000 0.888 231 N CB 0.376 38.863 38.487 0.001 0.000 1.038 231 N HN 0.821 nan 8.380 nan 0.000 0.517 232 N N -2.031 116.859 118.700 0.317 0.000 3.533 232 N HA 0.034 4.766 4.740 -0.013 0.000 0.229 232 N C -0.028 175.632 175.510 0.250 0.000 1.418 232 N CA -0.733 52.486 53.050 0.282 0.000 0.880 232 N CB 0.309 38.869 38.487 0.121 0.000 1.415 232 N HN -0.233 nan 8.380 nan 0.000 0.491 233 I N 0.170 120.740 120.570 -0.001 0.000 2.290 233 I HA -0.263 3.899 4.170 -0.013 0.000 0.253 233 I C 1.548 177.701 176.117 0.061 0.000 1.112 233 I CA 1.864 63.115 61.300 -0.082 0.000 1.377 233 I CB -0.525 37.269 38.000 -0.343 0.000 1.060 233 I HN 0.649 nan 8.210 nan 0.000 0.428 234 S N 0.067 115.799 115.700 0.053 0.000 2.348 234 S HA -0.114 4.348 4.470 -0.013 0.000 0.219 234 S C 1.693 176.333 174.600 0.067 0.000 1.033 234 S CA 1.334 59.566 58.200 0.052 0.000 0.974 234 S CB -0.295 62.929 63.200 0.039 0.000 0.868 234 S HN 0.601 nan 8.310 nan 0.000 0.459 235 E N 0.072 120.337 120.200 0.109 0.000 2.338 235 E HA -0.156 4.186 4.350 -0.013 0.000 0.197 235 E C 1.619 178.314 176.600 0.158 0.000 1.007 235 E CA 0.726 57.200 56.400 0.123 0.000 0.849 235 E CB -0.251 29.531 29.700 0.136 0.000 0.774 235 E HN 0.674 nan 8.360 nan 0.000 0.506 236 Y N 2.572 122.857 120.300 -0.026 0.000 2.163 236 Y HA -0.134 4.408 4.550 -0.013 0.000 0.288 236 Y C 2.187 178.019 175.900 -0.113 0.000 1.136 236 Y CA 1.426 59.352 58.100 -0.291 0.000 1.147 236 Y CB 0.088 38.263 38.460 -0.474 0.000 0.987 236 Y HN -0.181 nan 8.280 nan 0.000 0.509 237 R N 0.574 120.963 120.500 -0.184 0.000 2.091 237 R HA -0.197 4.136 4.340 -0.013 0.000 0.238 237 R C 1.859 177.559 176.300 -1.001 0.000 1.136 237 R CA 1.788 57.583 56.100 -0.508 0.000 0.959 237 R CB -1.017 29.116 30.300 -0.278 0.000 0.856 237 R HN 0.586 nan 8.270 nan 0.000 0.437 238 N N 0.077 118.454 118.700 -0.540 0.000 2.028 238 N HA -0.219 4.513 4.740 -0.013 0.000 0.194 238 N C 1.622 177.011 175.510 -0.201 0.000 1.050 238 N CA 1.210 54.050 53.050 -0.351 0.000 0.848 238 N CB -0.356 38.117 38.487 -0.024 0.000 1.038 238 N HN 0.232 nan 8.380 nan 0.000 0.423 239 W N 2.443 123.593 121.300 -0.249 0.000 2.292 239 W HA -0.203 4.450 4.660 -0.012 0.000 0.304 239 W C 1.743 178.120 176.519 -0.236 0.000 1.228 239 W CA 1.260 58.506 57.345 -0.164 0.000 1.241 239 W CB -0.280 29.147 29.460 -0.056 0.000 1.142 239 W HN 0.056 nan 8.180 nan 0.000 0.520 240 I N -0.227 120.133 120.570 -0.351 0.000 2.142 240 I HA -0.346 3.816 4.170 -0.013 0.000 0.240 240 I C 2.195 178.154 176.117 -0.264 0.000 1.078 240 I CA 1.750 62.775 61.300 -0.458 0.000 1.343 240 I CB -1.854 35.865 38.000 -0.468 0.000 1.046 240 I HN 0.018 nan 8.210 nan 0.000 0.405 241 Y N 1.201 121.407 120.300 -0.156 0.000 2.274 241 Y HA -0.143 4.400 4.550 -0.013 0.000 0.290 241 Y C 2.679 178.504 175.900 -0.126 0.000 1.145 241 Y CA 0.731 58.763 58.100 -0.113 0.000 1.203 241 Y CB -1.134 37.289 38.460 -0.061 0.000 0.984 241 Y HN 0.202 nan 8.280 nan 0.000 0.533 242 R N -0.920 119.573 120.500 -0.011 0.000 2.193 242 R HA 0.140 4.472 4.340 -0.013 0.000 0.213 242 R C 1.396 177.609 176.300 -0.146 0.000 1.055 242 R CA 0.955 57.020 56.100 -0.059 0.000 0.995 242 R CB -0.111 30.166 30.300 -0.039 0.000 0.893 242 R HN 0.451 nan 8.270 nan 0.000 0.459 243 G N 0.163 108.806 108.800 -0.262 0.000 2.200 243 G HA2 -0.181 3.771 3.960 -0.013 0.000 0.145 243 G HA3 -0.181 3.771 3.960 -0.013 0.000 0.145 243 G C -0.001 174.627 174.900 -0.454 0.000 1.021 243 G CA -0.285 44.650 45.100 -0.276 0.000 0.720 243 G HN 0.188 nan 8.290 nan 0.000 0.494 244 R N -1.313 118.665 120.500 -0.870 0.000 3.656 244 R HA -0.177 4.155 4.340 -0.013 0.000 0.297 244 R C 0.333 176.106 176.300 -0.879 0.000 1.166 244 R CA 1.812 57.023 56.100 -1.482 0.000 0.799 244 R CB -1.335 28.362 30.300 -1.004 0.000 1.285 244 R HN 0.605 nan 8.270 nan 0.000 0.477 245 K N 0.000 120.018 120.400 -0.637 0.000 2.780 245 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 245 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 245 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543