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 1z08_1_A DATA FIRST_RESID 17 DATA SEQUENCE AYSFKVVLLG EGCVGKTSLV LRYCENKFND KHITTLGASF LTKKLNIGGK DATA SEQUENCE RVNLAIWDTA GQXXXXXXXP IYYRDSNGAI LVYDITDEDS FQKVKNWVKE DATA SEQUENCE LRKMLGNEIC LCIVGNKIDL EKERHVSIQE AESYAESVGA KHYHTSAKQN DATA SEQUENCE KGIEELFLDL CKRMIET 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.203 177.584 -0.636 0.000 1.274 17 A CA 0.000 51.828 52.037 -0.349 0.000 0.836 17 A CB 0.000 18.843 19.000 -0.262 0.000 0.831 18 Y N 0.154 120.356 120.300 -0.162 0.000 2.477 18 Y HA 0.729 5.279 4.550 0.000 0.000 0.347 18 Y C 0.101 175.711 175.900 -0.483 0.000 0.981 18 Y CA -0.513 57.349 58.100 -0.397 0.000 1.033 18 Y CB 2.301 40.514 38.460 -0.412 0.000 1.245 18 Y HN 0.141 nan 8.280 nan 0.000 0.455 19 S N 3.801 119.188 115.700 -0.522 0.000 2.733 19 S HA 0.716 5.187 4.470 0.001 0.000 0.294 19 S C -1.579 172.773 174.600 -0.413 0.000 1.149 19 S CA -0.484 57.513 58.200 -0.339 0.000 1.034 19 S CB 0.067 63.180 63.200 -0.145 0.000 1.015 19 S HN 0.513 nan 8.310 nan 0.000 0.486 20 F N 2.817 122.839 119.950 0.119 0.000 2.532 20 F HA 0.530 5.058 4.527 0.001 0.000 0.321 20 F C 0.182 176.045 175.800 0.105 0.000 1.089 20 F CA -1.067 56.995 58.000 0.103 0.000 0.926 20 F CB 1.845 40.904 39.000 0.098 0.000 1.168 20 F HN 0.334 nan 8.300 nan 0.000 0.459 21 K N 2.678 123.258 120.400 0.299 0.000 2.213 21 K HA 0.693 5.013 4.320 0.001 0.000 0.270 21 K C -1.734 174.991 176.600 0.208 0.000 1.002 21 K CA -0.415 56.008 56.287 0.226 0.000 0.868 21 K CB 1.393 33.966 32.500 0.122 0.000 1.093 21 K HN 0.536 nan 8.250 nan 0.000 0.454 22 V N 4.737 124.807 119.914 0.260 0.000 2.540 22 V HA 0.369 4.490 4.120 0.001 0.000 0.302 22 V C -0.921 175.319 176.094 0.243 0.000 1.035 22 V CA -0.964 61.456 62.300 0.201 0.000 0.873 22 V CB 1.708 33.663 31.823 0.219 0.000 0.992 22 V HN 0.609 nan 8.190 nan 0.000 0.428 23 V N 6.622 126.615 119.914 0.131 0.000 2.555 23 V HA 0.635 4.755 4.120 0.001 0.000 0.302 23 V C -0.856 175.259 176.094 0.035 0.000 1.038 23 V CA -0.517 61.860 62.300 0.128 0.000 0.887 23 V CB 1.813 33.663 31.823 0.046 0.000 0.991 23 V HN 0.732 nan 8.190 nan 0.000 0.434 24 L N 7.377 128.634 121.223 0.057 0.000 2.289 24 L HA 0.615 4.955 4.340 0.001 0.000 0.285 24 L C -0.345 176.445 176.870 -0.133 0.000 1.049 24 L CA 0.346 55.169 54.840 -0.029 0.000 0.804 24 L CB 1.417 43.499 42.059 0.039 0.000 1.195 24 L HN 0.526 nan 8.230 nan 0.000 0.428 25 L N 2.558 123.616 121.223 -0.275 0.000 2.354 25 L HA 1.027 5.367 4.340 0.001 0.000 0.264 25 L C 0.119 176.776 176.870 -0.354 0.000 1.008 25 L CA -0.618 53.899 54.840 -0.538 0.000 0.819 25 L CB 2.251 43.590 42.059 -1.200 0.000 1.339 25 L HN 0.689 nan 8.230 nan 0.000 0.420 26 G N 0.251 108.914 108.800 -0.229 0.000 2.350 26 G HA2 0.136 4.096 3.960 0.001 0.000 0.304 26 G HA3 0.136 4.096 3.960 0.001 0.000 0.304 26 G C -1.590 173.404 174.900 0.157 0.000 1.421 26 G CA -0.895 44.235 45.100 0.049 0.000 0.934 26 G HN 0.323 nan 8.290 nan 0.000 0.632 27 E N -0.342 119.972 120.200 0.190 0.000 2.428 27 E HA 0.295 4.645 4.350 0.001 0.000 0.257 27 E C 1.787 178.454 176.600 0.111 0.000 1.197 27 E CA 0.420 56.917 56.400 0.162 0.000 0.974 27 E CB 0.518 30.303 29.700 0.141 0.000 0.976 27 E HN 0.862 nan 8.360 nan 0.000 0.463 28 G N 0.307 109.161 108.800 0.090 0.000 2.470 28 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 28 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 28 G C 1.417 176.271 174.900 -0.076 0.000 1.121 28 G CA 1.079 46.212 45.100 0.054 0.000 0.766 28 G HN 0.602 nan 8.290 nan 0.000 0.553 29 C N -0.006 119.263 119.300 -0.052 0.000 2.799 29 C HA 0.375 4.835 4.460 0.001 0.000 0.267 29 C C 2.733 177.713 174.990 -0.016 0.000 1.257 29 C CA 0.331 59.293 59.018 -0.095 0.000 1.702 29 C CB -0.835 26.883 27.740 -0.037 0.000 1.934 29 C HN 0.307 nan 8.230 nan 0.000 0.594 30 V N -0.152 119.782 119.914 0.033 0.000 2.591 30 V HA 0.457 4.577 4.120 0.001 0.000 0.249 30 V C 1.698 177.825 176.094 0.055 0.000 1.053 30 V CA 1.809 64.145 62.300 0.061 0.000 1.068 30 V CB -1.225 30.650 31.823 0.088 0.000 0.689 30 V HN 1.298 nan 8.190 nan 0.000 0.462 31 G N 0.125 108.966 108.800 0.068 0.000 2.151 31 G HA2 -0.185 3.776 3.960 0.001 0.000 0.156 31 G HA3 -0.185 3.776 3.960 0.001 0.000 0.156 31 G C 0.443 175.399 174.900 0.094 0.000 1.017 31 G CA 0.290 45.449 45.100 0.099 0.000 0.686 31 G HN 0.491 nan 8.290 nan 0.000 0.503 32 K N -0.312 120.136 120.400 0.080 0.000 1.991 32 K HA -0.099 4.222 4.320 0.001 0.000 0.212 32 K C 2.573 179.233 176.600 0.100 0.000 1.049 32 K CA 2.054 58.386 56.287 0.076 0.000 0.932 32 K CB -0.352 32.188 32.500 0.065 0.000 0.717 32 K HN 0.315 nan 8.250 nan 0.000 0.441 33 T N 0.974 115.587 114.554 0.098 0.000 2.746 33 T HA -0.111 4.239 4.350 0.001 0.000 0.267 33 T C 2.131 176.889 174.700 0.097 0.000 1.039 33 T CA 1.531 63.683 62.100 0.086 0.000 1.142 33 T CB -0.222 68.684 68.868 0.063 0.000 0.866 33 T HN 0.146 nan 8.240 nan 0.000 0.444 34 S N 1.339 117.108 115.700 0.116 0.000 2.383 34 S HA 0.000 4.471 4.470 0.001 0.000 0.229 34 S C 2.008 176.734 174.600 0.210 0.000 1.030 34 S CA 0.860 59.167 58.200 0.178 0.000 1.002 34 S CB -0.477 62.888 63.200 0.275 0.000 0.829 34 S HN 0.360 nan 8.310 nan 0.000 0.467 35 L N 0.839 122.166 121.223 0.174 0.000 2.017 35 L HA -0.095 4.246 4.340 0.001 0.000 0.208 35 L C 2.342 179.349 176.870 0.228 0.000 1.073 35 L CA 0.962 55.913 54.840 0.184 0.000 0.745 35 L CB -0.664 41.479 42.059 0.141 0.000 0.894 35 L HN 0.209 nan 8.230 nan 0.000 0.432 36 V N -0.315 119.716 119.914 0.195 0.000 2.307 36 V HA -0.275 3.845 4.120 0.001 0.000 0.245 36 V C 2.344 178.506 176.094 0.113 0.000 1.045 36 V CA 1.550 63.947 62.300 0.162 0.000 1.024 36 V CB -0.477 31.420 31.823 0.124 0.000 0.651 36 V HN 0.311 nan 8.190 nan 0.000 0.449 37 L N 0.589 121.869 121.223 0.096 0.000 2.012 37 L HA -0.167 4.173 4.340 0.001 0.000 0.210 37 L C 2.567 179.489 176.870 0.087 0.000 1.073 37 L CA 2.200 57.079 54.840 0.065 0.000 0.748 37 L CB -0.697 41.393 42.059 0.052 0.000 0.891 37 L HN 0.249 nan 8.230 nan 0.000 0.431 38 R N -1.524 119.065 120.500 0.148 0.000 2.081 38 R HA -0.258 4.082 4.340 0.001 0.000 0.235 38 R C 2.258 178.643 176.300 0.141 0.000 1.131 38 R CA 2.014 58.207 56.100 0.154 0.000 0.960 38 R CB -1.179 29.231 30.300 0.183 0.000 0.856 38 R HN 0.533 nan 8.270 nan 0.000 0.436 39 Y N -0.533 119.765 120.300 -0.003 0.000 2.242 39 Y HA -0.144 4.406 4.550 0.001 0.000 0.291 39 Y C 2.009 177.836 175.900 -0.122 0.000 1.137 39 Y CA 1.381 59.428 58.100 -0.088 0.000 1.181 39 Y CB -0.387 37.929 38.460 -0.241 0.000 0.989 39 Y HN 0.170 nan 8.280 nan 0.000 0.527 40 C N -0.502 118.720 119.300 -0.131 0.000 2.518 40 C HA 0.081 4.541 4.460 0.001 0.000 0.283 40 C C 1.864 176.768 174.990 -0.143 0.000 1.351 40 C CA 0.573 59.466 59.018 -0.209 0.000 1.745 40 C CB -0.210 27.449 27.740 -0.134 0.000 2.107 40 C HN 0.465 nan 8.230 nan 0.000 0.502 41 E N -0.001 120.156 120.200 -0.073 0.000 2.601 41 E HA 0.078 4.428 4.350 0.001 0.000 0.219 41 E C 0.012 176.599 176.600 -0.022 0.000 0.964 41 E CA 0.047 56.417 56.400 -0.050 0.000 1.050 41 E CB -0.385 29.294 29.700 -0.036 0.000 1.068 41 E HN 0.422 nan 8.360 nan 0.000 0.496 42 N N 2.005 120.702 118.700 -0.005 0.000 2.725 42 N HA -0.203 4.538 4.740 0.001 0.000 0.251 42 N C -1.111 174.429 175.510 0.050 0.000 1.031 42 N CA 0.805 53.870 53.050 0.026 0.000 0.720 42 N CB -0.951 37.539 38.487 0.005 0.000 0.930 42 N HN 0.109 nan 8.380 nan 0.000 0.543 43 K N -0.027 120.417 120.400 0.073 0.000 2.395 43 K HA 0.650 4.970 4.320 0.001 0.000 0.247 43 K C -1.054 175.658 176.600 0.186 0.000 0.973 43 K CA -0.775 55.569 56.287 0.096 0.000 0.828 43 K CB 1.692 34.218 32.500 0.044 0.000 1.272 43 K HN 0.097 nan 8.250 nan 0.000 0.439 44 F N 1.037 120.997 119.950 0.016 0.000 2.608 44 F HA 0.438 4.965 4.527 0.001 0.000 0.309 44 F C -1.600 174.213 175.800 0.021 0.000 1.103 44 F CA -0.652 57.362 58.000 0.023 0.000 0.954 44 F CB 1.827 40.842 39.000 0.026 0.000 1.267 44 F HN 0.387 nan 8.300 nan 0.000 0.444 45 N N 4.402 122.550 118.700 -0.919 0.000 2.296 45 N HA 0.184 4.925 4.740 0.001 0.000 0.294 45 N C -0.366 174.590 175.510 -0.923 0.000 1.033 45 N CA -0.490 52.175 53.050 -0.642 0.000 0.839 45 N CB 2.006 40.289 38.487 -0.341 0.000 1.395 45 N HN 0.655 nan 8.380 nan 0.000 0.479 46 D N 0.540 120.717 120.400 -0.372 0.000 2.269 46 D HA -0.079 4.561 4.640 0.001 0.000 0.208 46 D C 0.535 176.780 176.300 -0.091 0.000 0.963 46 D CA 1.101 55.027 54.000 -0.124 0.000 0.864 46 D CB 0.569 41.406 40.800 0.062 0.000 0.936 46 D HN 0.413 nan 8.370 nan 0.000 0.505 47 K N 0.891 121.226 120.400 -0.109 0.000 2.401 47 K HA -0.060 4.260 4.320 0.001 0.000 0.278 47 K C -0.182 176.407 176.600 -0.018 0.000 1.018 47 K CA -0.324 55.936 56.287 -0.046 0.000 0.981 47 K CB 0.468 32.934 32.500 -0.057 0.000 0.933 47 K HN -0.097 nan 8.250 nan 0.000 0.477 48 H N 5.446 124.483 119.070 -0.056 0.000 3.008 48 H HA 0.174 4.731 4.556 0.001 0.000 0.268 48 H C -0.611 174.698 175.328 -0.033 0.000 1.323 48 H CA -0.347 55.678 56.048 -0.038 0.000 1.401 48 H CB -0.481 29.277 29.762 -0.006 0.000 1.556 48 H HN 0.436 nan 8.280 nan 0.000 0.502 49 I N 5.611 126.058 120.570 -0.206 0.000 2.243 49 I HA 0.051 4.222 4.170 0.001 0.000 0.297 49 I C 0.380 176.312 176.117 -0.307 0.000 1.161 49 I CA -0.368 60.792 61.300 -0.233 0.000 1.298 49 I CB 0.074 37.999 38.000 -0.125 0.000 1.475 49 I HN 0.535 nan 8.210 nan 0.000 0.561 50 T N 3.920 118.170 114.554 -0.507 0.000 2.866 50 T HA -0.019 4.332 4.350 0.001 0.000 0.293 50 T C 0.665 175.293 174.700 -0.120 0.000 1.005 50 T CA 0.108 61.974 62.100 -0.390 0.000 1.162 50 T CB -0.120 68.573 68.868 -0.292 0.000 0.968 50 T HN 0.473 nan 8.240 nan 0.000 0.530 51 T N 4.820 119.362 114.554 -0.020 0.000 2.794 51 T HA 0.226 4.577 4.350 0.001 0.000 0.296 51 T C 1.450 176.172 174.700 0.037 0.000 0.949 51 T CA -0.506 61.606 62.100 0.020 0.000 1.101 51 T CB 0.429 69.333 68.868 0.059 0.000 0.905 51 T HN 0.445 nan 8.240 nan 0.000 0.516 52 L N 2.140 123.380 121.223 0.028 0.000 2.529 52 L HA 0.392 4.733 4.340 0.001 0.000 0.223 52 L C 1.337 178.241 176.870 0.056 0.000 1.113 52 L CA -0.098 54.763 54.840 0.036 0.000 0.861 52 L CB 0.017 42.087 42.059 0.018 0.000 1.012 52 L HN 0.787 nan 8.230 nan 0.000 0.461 53 G N -0.777 108.065 108.800 0.070 0.000 2.506 53 G HA2 0.579 4.539 3.960 0.001 0.000 0.292 53 G HA3 0.579 4.539 3.960 0.001 0.000 0.292 53 G C -1.713 173.264 174.900 0.128 0.000 1.425 53 G CA -0.156 45.002 45.100 0.096 0.000 0.788 53 G HN -0.045 nan 8.290 nan 0.000 0.490 54 A N -0.180 122.752 122.820 0.186 0.000 2.388 54 A HA 0.812 5.133 4.320 0.001 0.000 0.257 54 A C 0.715 178.475 177.584 0.294 0.000 1.095 54 A CA 0.699 52.918 52.037 0.303 0.000 0.791 54 A CB 0.280 19.524 19.000 0.406 0.000 1.029 54 A HN 2.310 nan 8.150 nan 0.000 0.489 55 S N 0.501 116.322 115.700 0.201 0.000 2.588 55 S HA 0.768 5.238 4.470 0.001 0.000 0.269 55 S C -0.755 173.588 174.600 -0.427 0.000 1.157 55 S CA -0.592 57.525 58.200 -0.140 0.000 0.824 55 S CB 0.891 64.020 63.200 -0.118 0.000 1.126 55 S HN 1.737 nan 8.310 nan 0.000 0.464 56 F N 0.203 119.581 119.950 -0.954 0.000 2.577 56 F HA 0.913 5.441 4.527 0.001 0.000 0.318 56 F C -1.700 173.826 175.800 -0.457 0.000 1.065 56 F CA -1.237 56.216 58.000 -0.912 0.000 0.929 56 F CB 1.001 38.968 39.000 -1.722 0.000 1.237 56 F HN 0.626 nan 8.300 nan 0.000 0.468 57 L N 1.661 122.708 121.223 -0.293 0.000 2.323 57 L HA 0.631 4.972 4.340 0.001 0.000 0.265 57 L C -0.457 176.380 176.870 -0.054 0.000 1.012 57 L CA -0.961 53.715 54.840 -0.273 0.000 0.820 57 L CB 2.617 44.575 42.059 -0.167 0.000 1.334 57 L HN 0.739 nan 8.230 nan 0.000 0.427 58 T N 1.065 115.573 114.554 -0.078 0.000 2.767 58 T HA 0.425 4.775 4.350 0.001 0.000 0.284 58 T C -0.541 174.144 174.700 -0.024 0.000 0.973 58 T CA -0.512 61.603 62.100 0.026 0.000 0.996 58 T CB 1.403 70.288 68.868 0.029 0.000 0.927 58 T HN 0.289 nan 8.240 nan 0.000 0.456 59 K N 1.774 122.176 120.400 0.002 0.000 2.345 59 K HA 0.661 4.981 4.320 0.001 0.000 0.255 59 K C -0.634 175.964 176.600 -0.004 0.000 0.934 59 K CA -0.612 55.641 56.287 -0.057 0.000 0.801 59 K CB 0.874 33.310 32.500 -0.107 0.000 1.137 59 K HN 0.555 nan 8.250 nan 0.000 0.424 60 K N 3.394 123.774 120.400 -0.033 0.000 2.159 60 K HA 0.676 4.997 4.320 0.001 0.000 0.266 60 K C -1.139 175.468 176.600 0.012 0.000 0.975 60 K CA -0.529 55.761 56.287 0.006 0.000 0.865 60 K CB 0.750 33.247 32.500 -0.005 0.000 1.087 60 K HN 0.468 nan 8.250 nan 0.000 0.446 61 L N 1.198 122.459 121.223 0.062 0.000 2.381 61 L HA 0.495 4.836 4.340 0.001 0.000 0.268 61 L C -0.266 176.653 176.870 0.082 0.000 0.997 61 L CA -0.718 54.169 54.840 0.078 0.000 0.818 61 L CB 2.633 44.771 42.059 0.131 0.000 1.310 61 L HN 0.879 nan 8.230 nan 0.000 0.416 62 N N 1.523 120.264 118.700 0.068 0.000 2.479 62 N HA 0.557 5.297 4.740 0.001 0.000 0.261 62 N C 0.156 175.709 175.510 0.072 0.000 0.979 62 N CA -0.251 52.841 53.050 0.070 0.000 0.930 62 N CB 1.053 39.570 38.487 0.049 0.000 1.172 62 N HN 0.569 nan 8.380 nan 0.000 0.499 63 I N 1.230 121.850 120.570 0.083 0.000 3.313 63 I HA 0.256 4.427 4.170 0.001 0.000 0.233 63 I C 1.558 177.712 176.117 0.062 0.000 1.050 63 I CA -0.002 61.341 61.300 0.071 0.000 1.499 63 I CB 0.110 38.149 38.000 0.066 0.000 1.373 63 I HN 0.564 nan 8.210 nan 0.000 0.458 64 G N -0.425 108.418 108.800 0.071 0.000 4.291 64 G HA2 0.433 4.393 3.960 0.001 0.000 0.304 64 G HA3 0.433 4.393 3.960 0.001 0.000 0.304 64 G C 0.831 175.772 174.900 0.068 0.000 1.264 64 G CA 0.289 45.427 45.100 0.063 0.000 1.039 64 G HN 0.680 nan 8.290 nan 0.000 0.578 65 G N -1.007 107.833 108.800 0.066 0.000 2.241 65 G HA2 0.091 4.051 3.960 0.001 0.000 0.244 65 G HA3 0.091 4.051 3.960 0.001 0.000 0.244 65 G C 0.665 175.613 174.900 0.079 0.000 0.998 65 G CA 0.590 45.727 45.100 0.061 0.000 0.621 65 G HN 1.262 nan 8.290 nan 0.000 0.519 66 K N 0.347 120.819 120.400 0.119 0.000 2.297 66 K HA 0.852 5.172 4.320 0.001 0.000 0.286 66 K C 0.285 176.990 176.600 0.175 0.000 1.053 66 K CA 0.957 57.353 56.287 0.182 0.000 0.940 66 K CB 0.136 32.835 32.500 0.331 0.000 1.019 66 K HN 1.707 nan 8.250 nan 0.000 0.475 67 R N 1.267 121.850 120.500 0.139 0.000 2.267 67 R HA 0.547 4.887 4.340 0.001 0.000 0.319 67 R C -0.370 176.027 176.300 0.162 0.000 1.067 67 R CA -0.232 55.934 56.100 0.110 0.000 0.936 67 R CB 0.114 30.444 30.300 0.050 0.000 1.006 67 R HN 0.682 nan 8.270 nan 0.000 0.452 68 V N 4.237 124.245 119.914 0.158 0.000 2.409 68 V HA 0.346 4.467 4.120 0.001 0.000 0.291 68 V C -0.855 175.312 176.094 0.121 0.000 1.020 68 V CA -1.264 61.143 62.300 0.177 0.000 0.848 68 V CB 1.745 33.711 31.823 0.237 0.000 0.990 68 V HN 0.938 nan 8.190 nan 0.000 0.430 69 N N 4.586 123.331 118.700 0.075 0.000 2.424 69 N HA 0.556 5.296 4.740 0.001 0.000 0.271 69 N C -0.987 174.598 175.510 0.125 0.000 0.985 69 N CA -0.462 52.634 53.050 0.076 0.000 0.921 69 N CB 1.947 40.457 38.487 0.038 0.000 1.149 69 N HN 0.392 nan 8.380 nan 0.000 0.492 70 L N 1.566 122.886 121.223 0.163 0.000 2.282 70 L HA 0.574 4.914 4.340 0.001 0.000 0.288 70 L C 0.052 177.047 176.870 0.209 0.000 1.033 70 L CA -0.891 54.082 54.840 0.221 0.000 0.807 70 L CB 1.231 43.435 42.059 0.241 0.000 1.209 70 L HN 0.611 nan 8.230 nan 0.000 0.423 71 A N 6.419 129.380 122.820 0.235 0.000 2.366 71 A HA 0.591 4.912 4.320 0.001 0.000 0.322 71 A C -0.231 177.537 177.584 0.306 0.000 1.397 71 A CA -0.317 51.878 52.037 0.263 0.000 0.984 71 A CB -0.538 18.497 19.000 0.059 0.000 1.149 71 A HN 0.628 nan 8.150 nan 0.000 0.540 72 I N 2.491 123.221 120.570 0.267 0.000 2.291 72 I HA 0.175 4.345 4.170 0.001 0.000 0.290 72 I C -0.766 175.480 176.117 0.216 0.000 1.050 72 I CA -0.224 61.234 61.300 0.263 0.000 1.245 72 I CB 0.639 38.754 38.000 0.193 0.000 1.405 72 I HN 0.660 nan 8.210 nan 0.000 0.478 73 W N 5.535 126.945 121.300 0.184 0.000 2.338 73 W HA 0.281 4.942 4.660 0.001 0.000 0.307 73 W C 0.275 176.863 176.519 0.114 0.000 1.167 73 W CA -0.015 57.430 57.345 0.167 0.000 1.208 73 W CB 0.727 30.252 29.460 0.109 0.000 1.228 73 W HN 0.344 nan 8.180 nan 0.000 0.499 74 D N 1.525 122.094 120.400 0.282 0.000 2.181 74 D HA 0.500 5.140 4.640 0.001 0.000 0.248 74 D C -0.298 176.132 176.300 0.217 0.000 1.020 74 D CA -0.131 53.985 54.000 0.193 0.000 0.891 74 D CB 1.459 42.327 40.800 0.113 0.000 1.187 74 D HN 0.313 nan 8.370 nan 0.000 0.443 75 T N -1.133 113.512 114.554 0.151 0.000 2.916 75 T HA 0.756 5.107 4.350 0.001 0.000 0.292 75 T C -0.395 174.377 174.700 0.120 0.000 1.064 75 T CA -1.068 61.117 62.100 0.141 0.000 1.011 75 T CB 1.409 70.334 68.868 0.095 0.000 1.152 75 T HN 0.353 nan 8.240 nan 0.000 0.510 76 A N 0.623 123.519 122.820 0.127 0.000 2.396 76 A HA 0.595 4.915 4.320 0.001 0.000 0.279 76 A C 1.438 179.108 177.584 0.144 0.000 1.165 76 A CA -0.161 51.950 52.037 0.123 0.000 0.824 76 A CB -0.459 18.609 19.000 0.112 0.000 1.100 76 A HN 1.204 nan 8.150 nan 0.000 0.516 77 G N 1.034 109.921 108.800 0.146 0.000 2.650 77 G HA2 0.355 4.316 3.960 0.001 0.000 0.214 77 G HA3 0.355 4.316 3.960 0.001 0.000 0.214 77 G C 0.740 175.741 174.900 0.169 0.000 1.136 77 G CA 1.189 46.387 45.100 0.164 0.000 0.789 77 G HN 1.185 nan 8.290 nan 0.000 0.536 87 I N -1.361 118.981 120.570 -0.380 0.000 2.394 87 I HA 0.261 4.432 4.170 0.001 0.000 0.251 87 I C 2.686 178.598 176.117 -0.342 0.000 1.136 87 I CA 2.885 64.021 61.300 -0.273 0.000 1.425 87 I CB -2.021 35.883 38.000 -0.160 0.000 1.079 87 I HN 0.850 nan 8.210 nan 0.000 0.425 88 Y N 0.181 120.254 120.300 -0.378 0.000 2.206 88 Y HA -0.066 4.484 4.550 0.001 0.000 0.292 88 Y C 2.312 177.955 175.900 -0.428 0.000 1.123 88 Y CA 1.342 59.191 58.100 -0.419 0.000 1.142 88 Y CB -1.422 36.910 38.460 -0.212 0.000 1.006 88 Y HN 0.819 nan 8.280 nan 0.000 0.518 89 Y N 0.966 121.148 120.300 -0.197 0.000 2.471 89 Y HA 0.517 5.068 4.550 0.001 0.000 0.286 89 Y C 1.082 176.900 175.900 -0.137 0.000 1.188 89 Y CA -0.895 57.105 58.100 -0.168 0.000 1.286 89 Y CB -1.562 36.852 38.460 -0.078 0.000 1.072 89 Y HN 0.348 nan 8.280 nan 0.000 0.517 90 R N 0.982 121.385 120.500 -0.162 0.000 2.537 90 R HA 0.178 4.518 4.340 0.001 0.000 0.280 90 R C 0.387 176.637 176.300 -0.083 0.000 1.058 90 R CA 0.478 56.523 56.100 -0.092 0.000 1.057 90 R CB -1.147 29.061 30.300 -0.153 0.000 0.973 90 R HN 0.569 nan 8.270 nan 0.000 0.438 91 D N -0.103 120.285 120.400 -0.020 0.000 3.076 91 D HA -0.133 4.508 4.640 0.001 0.000 0.218 91 D C -0.503 175.797 176.300 0.000 0.000 1.156 91 D CA 1.674 55.667 54.000 -0.012 0.000 0.921 91 D CB -1.794 38.986 40.800 -0.033 0.000 1.113 91 D HN 0.589 nan 8.370 nan 0.000 0.418 92 S N 0.373 116.078 115.700 0.008 0.000 2.528 92 S HA 0.172 4.642 4.470 0.001 0.000 0.277 92 S C 1.486 176.112 174.600 0.043 0.000 1.297 92 S CA -0.533 57.680 58.200 0.022 0.000 1.052 92 S CB 0.910 64.123 63.200 0.021 0.000 0.917 92 S HN 0.157 nan 8.310 nan 0.000 0.492 93 N N 1.731 120.473 118.700 0.070 0.000 2.415 93 N HA 0.075 4.815 4.740 0.001 0.000 0.176 93 N C 0.714 176.204 175.510 -0.034 0.000 1.042 93 N CA 0.233 53.313 53.050 0.050 0.000 0.902 93 N CB 0.343 38.919 38.487 0.148 0.000 0.986 93 N HN 0.660 nan 8.380 nan 0.000 0.447 94 G N -0.532 108.255 108.800 -0.022 0.000 2.659 94 G HA2 0.681 4.641 3.960 0.001 0.000 0.296 94 G HA3 0.681 4.641 3.960 0.001 0.000 0.296 94 G C -1.786 173.088 174.900 -0.044 0.000 1.369 94 G CA -0.360 44.703 45.100 -0.062 0.000 0.937 94 G HN 0.157 nan 8.290 nan 0.000 0.485 95 A N 0.933 123.708 122.820 -0.076 0.000 2.393 95 A HA 0.782 5.103 4.320 0.001 0.000 0.306 95 A C -0.808 176.705 177.584 -0.119 0.000 1.050 95 A CA -0.568 51.414 52.037 -0.091 0.000 0.724 95 A CB 1.112 20.044 19.000 -0.113 0.000 1.248 95 A HN 0.658 nan 8.150 nan 0.000 0.424 96 I N 3.415 123.903 120.570 -0.138 0.000 2.371 96 I HA 0.239 4.409 4.170 0.001 0.000 0.282 96 I C -0.825 175.208 176.117 -0.139 0.000 1.031 96 I CA -0.170 61.027 61.300 -0.172 0.000 1.180 96 I CB 1.075 38.926 38.000 -0.248 0.000 1.336 96 I HN 0.475 nan 8.210 nan 0.000 0.467 97 L N 7.308 128.481 121.223 -0.083 0.000 2.259 97 L HA 0.435 4.775 4.340 0.001 0.000 0.288 97 L C -0.313 176.587 176.870 0.050 0.000 1.051 97 L CA -0.686 54.130 54.840 -0.041 0.000 0.824 97 L CB 0.933 43.016 42.059 0.040 0.000 1.206 97 L HN 0.281 nan 8.230 nan 0.000 0.429 98 V N 3.970 123.897 119.914 0.022 0.000 2.427 98 V HA 0.400 4.520 4.120 0.001 0.000 0.286 98 V C -0.336 175.861 176.094 0.172 0.000 1.034 98 V CA -0.594 61.726 62.300 0.034 0.000 0.893 98 V CB 1.066 32.876 31.823 -0.022 0.000 0.982 98 V HN 0.593 nan 8.190 nan 0.000 0.452 99 Y N 1.044 121.405 120.300 0.101 0.000 2.633 99 Y HA 0.792 5.343 4.550 0.001 0.000 0.339 99 Y C -0.698 175.277 175.900 0.126 0.000 1.045 99 Y CA -1.607 56.579 58.100 0.144 0.000 1.098 99 Y CB 1.487 40.093 38.460 0.245 0.000 1.296 99 Y HN 0.500 nan 8.280 nan 0.000 0.494 100 D N 1.937 122.490 120.400 0.255 0.000 2.280 100 D HA 0.166 4.806 4.640 0.001 0.000 0.236 100 D C 0.875 177.333 176.300 0.264 0.000 1.082 100 D CA -0.575 53.514 54.000 0.147 0.000 0.834 100 D CB 1.260 42.148 40.800 0.146 0.000 1.100 100 D HN 0.787 nan 8.370 nan 0.000 0.486 101 I N 1.509 122.163 120.570 0.139 0.000 2.700 101 I HA -0.108 4.063 4.170 0.001 0.000 0.261 101 I C 1.511 177.735 176.117 0.180 0.000 1.219 101 I CA 1.315 62.743 61.300 0.213 0.000 1.463 101 I CB -0.437 37.630 38.000 0.112 0.000 1.092 101 I HN 0.327 nan 8.210 nan 0.000 0.452 102 T N -3.134 111.516 114.554 0.160 0.000 3.107 102 T HA 0.072 4.422 4.350 0.001 0.000 0.249 102 T C 0.577 175.445 174.700 0.280 0.000 1.096 102 T CA -0.093 62.123 62.100 0.194 0.000 1.012 102 T CB -0.306 68.649 68.868 0.145 0.000 0.977 102 T HN 0.458 nan 8.240 nan 0.000 0.527 103 D N 0.905 121.445 120.400 0.234 0.000 2.440 103 D HA 0.203 4.844 4.640 0.001 0.000 0.252 103 D C 0.632 177.053 176.300 0.203 0.000 1.180 103 D CA -0.168 53.945 54.000 0.187 0.000 0.894 103 D CB 2.069 42.961 40.800 0.153 0.000 1.111 103 D HN 0.143 nan 8.370 nan 0.000 0.544 104 E N 2.814 123.107 120.200 0.154 0.000 2.077 104 E HA -0.192 4.159 4.350 0.001 0.000 0.193 104 E C 0.843 177.524 176.600 0.135 0.000 0.989 104 E CA 1.635 58.124 56.400 0.148 0.000 0.800 104 E CB 0.210 29.966 29.700 0.093 0.000 0.746 104 E HN 0.409 nan 8.360 nan 0.000 0.452 105 D N -0.307 120.144 120.400 0.086 0.000 2.149 105 D HA -0.179 4.461 4.640 0.001 0.000 0.198 105 D C 2.055 178.397 176.300 0.069 0.000 0.990 105 D CA 1.761 55.793 54.000 0.053 0.000 0.839 105 D CB -0.603 40.220 40.800 0.037 0.000 0.948 105 D HN 0.362 nan 8.370 nan 0.000 0.460 106 S N -0.203 115.576 115.700 0.132 0.000 2.402 106 S HA -0.173 4.298 4.470 0.001 0.000 0.229 106 S C 2.008 176.723 174.600 0.193 0.000 1.021 106 S CA 0.473 58.781 58.200 0.179 0.000 0.974 106 S CB -0.672 62.668 63.200 0.234 0.000 0.800 106 S HN 0.277 nan 8.310 nan 0.000 0.484 107 F N 2.694 122.639 119.950 -0.009 0.000 2.113 107 F HA 0.064 4.591 4.527 0.001 0.000 0.297 107 F C 2.581 178.249 175.800 -0.220 0.000 1.103 107 F CA 1.518 59.340 58.000 -0.295 0.000 1.248 107 F CB -0.620 38.049 39.000 -0.552 0.000 0.999 107 F HN 0.098 nan 8.300 nan 0.000 0.475 108 Q N 0.970 120.533 119.800 -0.395 0.000 2.226 108 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 108 Q C 2.390 178.164 176.000 -0.377 0.000 0.975 108 Q CA 2.066 57.572 55.803 -0.495 0.000 0.866 108 Q CB -0.947 27.666 28.738 -0.209 0.000 0.915 108 Q HN 0.638 nan 8.270 nan 0.000 0.440 109 K N 0.542 120.823 120.400 -0.197 0.000 2.211 109 K HA -0.022 4.299 4.320 0.001 0.000 0.203 109 K C 2.156 178.737 176.600 -0.032 0.000 1.050 109 K CA 1.118 57.351 56.287 -0.091 0.000 0.945 109 K CB -0.988 31.530 32.500 0.031 0.000 0.732 109 K HN 0.112 nan 8.250 nan 0.000 0.451 110 V N 1.788 121.661 119.914 -0.069 0.000 2.392 110 V HA -0.320 3.801 4.120 0.001 0.000 0.249 110 V C 2.381 178.484 176.094 0.015 0.000 1.059 110 V CA 2.268 64.602 62.300 0.058 0.000 1.051 110 V CB -0.418 31.395 31.823 -0.016 0.000 0.658 110 V HN 0.616 nan 8.190 nan 0.000 0.455 111 K N 0.357 120.613 120.400 -0.240 0.000 2.103 111 K HA -0.202 4.118 4.320 0.001 0.000 0.207 111 K C 2.247 178.814 176.600 -0.055 0.000 1.048 111 K CA 1.669 57.850 56.287 -0.177 0.000 0.930 111 K CB -0.681 31.572 32.500 -0.412 0.000 0.716 111 K HN 0.715 nan 8.250 nan 0.000 0.444 112 N N 0.913 119.534 118.700 -0.131 0.000 2.120 112 N HA -0.194 4.546 4.740 0.001 0.000 0.188 112 N C 1.713 177.117 175.510 -0.175 0.000 1.024 112 N CA 1.541 54.474 53.050 -0.195 0.000 0.852 112 N CB -1.071 37.221 38.487 -0.326 0.000 1.003 112 N HN 0.336 nan 8.380 nan 0.000 0.424 113 W N 0.337 121.605 121.300 -0.053 0.000 2.358 113 W HA -0.044 4.617 4.660 0.001 0.000 0.303 113 W C 2.389 178.847 176.519 -0.101 0.000 1.208 113 W CA 0.982 58.280 57.345 -0.079 0.000 1.274 113 W CB -0.277 29.145 29.460 -0.063 0.000 1.138 113 W HN 0.147 nan 8.180 nan 0.000 0.515 114 V N 1.200 121.226 119.914 0.186 0.000 2.287 114 V HA -0.357 3.764 4.120 0.001 0.000 0.248 114 V C 2.577 178.698 176.094 0.044 0.000 1.053 114 V CA 2.927 65.291 62.300 0.106 0.000 1.027 114 V CB -1.707 30.212 31.823 0.160 0.000 0.646 114 V HN 0.329 nan 8.190 nan 0.000 0.447 115 K N 0.102 120.524 120.400 0.036 0.000 2.032 115 K HA -0.241 4.079 4.320 0.001 0.000 0.209 115 K C 2.210 178.806 176.600 -0.008 0.000 1.048 115 K CA 2.345 58.636 56.287 0.005 0.000 0.927 115 K CB -1.394 31.098 32.500 -0.013 0.000 0.712 115 K HN 0.706 nan 8.250 nan 0.000 0.441 116 E N 0.865 121.054 120.200 -0.018 0.000 2.072 116 E HA 0.038 4.388 4.350 0.001 0.000 0.191 116 E C 2.190 178.775 176.600 -0.026 0.000 0.985 116 E CA 1.245 57.645 56.400 -0.001 0.000 0.801 116 E CB -0.549 29.157 29.700 0.010 0.000 0.750 116 E HN 0.554 nan 8.360 nan 0.000 0.452 117 L N -0.539 120.618 121.223 -0.111 0.000 2.056 117 L HA -0.098 4.242 4.340 0.001 0.000 0.207 117 L C 2.877 179.716 176.870 -0.053 0.000 1.078 117 L CA 1.046 55.783 54.840 -0.172 0.000 0.749 117 L CB -0.151 41.784 42.059 -0.206 0.000 0.901 117 L HN 0.178 nan 8.230 nan 0.000 0.433 118 R N 0.580 121.062 120.500 -0.029 0.000 2.115 118 R HA -0.107 4.234 4.340 0.001 0.000 0.230 118 R C 2.497 178.799 176.300 0.002 0.000 1.111 118 R CA 1.513 57.605 56.100 -0.014 0.000 0.976 118 R CB -0.746 29.545 30.300 -0.015 0.000 0.870 118 R HN 0.337 nan 8.270 nan 0.000 0.445 119 K N 0.387 120.793 120.400 0.010 0.000 2.097 119 K HA 0.002 4.323 4.320 0.001 0.000 0.205 119 K C 2.279 178.902 176.600 0.038 0.000 1.050 119 K CA 1.939 58.238 56.287 0.021 0.000 0.938 119 K CB -0.956 31.558 32.500 0.023 0.000 0.718 119 K HN 0.323 nan 8.250 nan 0.000 0.442 120 M N -0.292 119.345 119.600 0.061 0.000 2.357 120 M HA 0.475 4.955 4.480 0.001 0.000 0.266 120 M C 2.326 178.667 176.300 0.068 0.000 1.095 120 M CA 1.388 56.743 55.300 0.092 0.000 1.156 120 M CB -0.357 32.362 32.600 0.199 0.000 1.365 120 M HN 0.276 nan 8.290 nan 0.000 0.447 121 L N -1.523 119.728 121.223 0.048 0.000 2.878 121 L HA 0.551 4.891 4.340 0.001 0.000 0.253 121 L C 1.399 178.279 176.870 0.016 0.000 1.135 121 L CA 0.263 55.124 54.840 0.035 0.000 0.943 121 L CB 0.193 42.274 42.059 0.037 0.000 1.307 121 L HN 0.709 nan 8.230 nan 0.000 0.545 122 G N 0.979 109.783 108.800 0.008 0.000 2.562 122 G HA2 -0.435 3.525 3.960 0.001 0.000 0.250 122 G HA3 -0.435 3.525 3.960 0.001 0.000 0.250 122 G C 0.525 175.419 174.900 -0.009 0.000 1.269 122 G CA 0.280 45.380 45.100 0.000 0.000 0.919 122 G HN 0.267 nan 8.290 nan 0.000 0.574 123 N N 0.205 118.899 118.700 -0.010 0.000 2.521 123 N HA 0.384 5.124 4.740 0.001 0.000 0.188 123 N C 2.248 177.749 175.510 -0.016 0.000 1.146 123 N CA 2.295 55.334 53.050 -0.017 0.000 0.893 123 N CB -0.729 37.748 38.487 -0.017 0.000 0.975 123 N HN 1.673 nan 8.380 nan 0.000 0.451 124 E N 0.145 120.341 120.200 -0.007 0.000 2.077 124 E HA 0.075 4.425 4.350 0.001 0.000 0.193 124 E C 1.087 177.680 176.600 -0.012 0.000 0.989 124 E CA 0.705 57.104 56.400 -0.002 0.000 0.800 124 E CB -0.367 29.340 29.700 0.012 0.000 0.746 124 E HN 0.848 nan 8.360 nan 0.000 0.452 125 I N 0.945 121.506 120.570 -0.016 0.000 2.496 125 I HA 0.176 4.347 4.170 0.001 0.000 0.285 125 I C -0.490 175.599 176.117 -0.047 0.000 1.080 125 I CA -0.678 60.605 61.300 -0.029 0.000 1.404 125 I CB 0.697 38.681 38.000 -0.027 0.000 1.403 125 I HN 0.258 nan 8.210 nan 0.000 0.539 126 C N 8.340 127.600 119.300 -0.067 0.000 2.464 126 C HA 0.326 4.786 4.460 0.001 0.000 0.370 126 C C 0.339 175.290 174.990 -0.065 0.000 1.267 126 C CA -0.656 58.317 59.018 -0.074 0.000 1.781 126 C CB -1.221 26.450 27.740 -0.113 0.000 2.431 126 C HN 0.541 nan 8.230 nan 0.000 0.556 127 L N 3.334 124.531 121.223 -0.043 0.000 2.307 127 L HA 0.473 4.814 4.340 0.001 0.000 0.282 127 L C -0.246 176.632 176.870 0.012 0.000 1.051 127 L CA -0.129 54.693 54.840 -0.029 0.000 0.804 127 L CB 0.842 42.887 42.059 -0.023 0.000 1.197 127 L HN 0.655 nan 8.230 nan 0.000 0.431 128 C N 4.371 123.675 119.300 0.006 0.000 2.369 128 C HA 0.562 5.022 4.460 0.001 0.000 0.322 128 C C 0.156 175.193 174.990 0.077 0.000 1.258 128 C CA -0.788 58.281 59.018 0.085 0.000 1.487 128 C CB 0.810 28.487 27.740 -0.105 0.000 2.165 128 C HN 0.560 nan 8.230 nan 0.000 0.483 129 I N 3.324 123.981 120.570 0.146 0.000 2.330 129 I HA 0.426 4.596 4.170 0.001 0.000 0.289 129 I C -0.579 175.538 176.117 -0.001 0.000 1.001 129 I CA -0.199 61.215 61.300 0.190 0.000 1.193 129 I CB 1.108 39.336 38.000 0.379 0.000 1.345 129 I HN 0.316 nan 8.210 nan 0.000 0.461 130 V N 5.370 125.273 119.914 -0.019 0.000 2.376 130 V HA 0.426 4.546 4.120 0.001 0.000 0.287 130 V C 0.617 176.394 176.094 -0.529 0.000 1.015 130 V CA -0.625 61.517 62.300 -0.264 0.000 0.834 130 V CB 1.563 33.255 31.823 -0.219 0.000 1.001 130 V HN 0.887 nan 8.190 nan 0.000 0.428 131 G N 3.191 111.568 108.800 -0.705 0.000 2.448 131 G HA2 0.306 4.267 3.960 0.001 0.000 0.309 131 G HA3 0.306 4.267 3.960 0.001 0.000 0.309 131 G C -0.202 174.462 174.900 -0.393 0.000 1.027 131 G CA -0.210 44.319 45.100 -0.951 0.000 1.104 131 G HN 0.626 nan 8.290 nan 0.000 0.428 132 N N 1.285 119.757 118.700 -0.381 0.000 2.476 132 N HA 0.316 5.057 4.740 0.001 0.000 0.275 132 N C 0.564 176.025 175.510 -0.081 0.000 1.190 132 N CA -0.499 52.457 53.050 -0.156 0.000 0.977 132 N CB 0.512 38.936 38.487 -0.105 0.000 1.200 132 N HN 0.498 nan 8.380 nan 0.000 0.515 133 K N 0.587 120.964 120.400 -0.038 0.000 3.263 133 K HA -0.126 4.195 4.320 0.001 0.000 0.277 133 K C 0.805 177.390 176.600 -0.025 0.000 1.207 133 K CA 0.775 57.051 56.287 -0.018 0.000 0.818 133 K CB -2.188 30.321 32.500 0.014 0.000 1.313 133 K HN 0.665 nan 8.250 nan 0.000 0.512 134 I N -1.330 119.221 120.570 -0.032 0.000 2.916 134 I HA -0.188 3.983 4.170 0.001 0.000 0.267 134 I C 1.858 177.943 176.117 -0.052 0.000 1.263 134 I CA 1.563 62.839 61.300 -0.041 0.000 1.471 134 I CB -0.332 37.641 38.000 -0.046 0.000 1.089 134 I HN 0.195 nan 8.210 nan 0.000 0.468 135 D N 2.302 122.670 120.400 -0.054 0.000 2.310 135 D HA -0.172 4.468 4.640 0.001 0.000 0.212 135 D C 1.519 177.794 176.300 -0.041 0.000 0.965 135 D CA 0.887 54.853 54.000 -0.056 0.000 0.879 135 D CB -0.241 40.513 40.800 -0.076 0.000 0.921 135 D HN 0.510 nan 8.370 nan 0.000 0.510 136 L N 0.813 122.017 121.223 -0.032 0.000 2.978 136 L HA 0.180 4.521 4.340 0.001 0.000 0.239 136 L C 1.723 178.570 176.870 -0.040 0.000 1.293 136 L CA -0.308 54.518 54.840 -0.023 0.000 1.085 136 L CB 0.317 42.375 42.059 -0.001 0.000 1.432 136 L HN -0.154 nan 8.230 nan 0.000 0.512 137 E N 1.531 121.700 120.200 -0.051 0.000 2.130 137 E HA -0.240 4.110 4.350 0.001 0.000 0.196 137 E C 1.815 178.369 176.600 -0.077 0.000 0.998 137 E CA 1.639 57.999 56.400 -0.066 0.000 0.806 137 E CB 0.126 29.783 29.700 -0.071 0.000 0.738 137 E HN 0.331 nan 8.360 nan 0.000 0.459 138 K N -0.138 120.224 120.400 -0.064 0.000 2.281 138 K HA -0.140 4.181 4.320 0.001 0.000 0.203 138 K C 1.144 177.686 176.600 -0.098 0.000 1.046 138 K CA 1.446 57.693 56.287 -0.066 0.000 0.938 138 K CB -0.037 32.438 32.500 -0.042 0.000 0.737 138 K HN 0.283 nan 8.250 nan 0.000 0.458 139 E N 0.550 120.684 120.200 -0.110 0.000 2.499 139 E HA 0.027 4.378 4.350 0.001 0.000 0.199 139 E C -0.188 176.208 176.600 -0.340 0.000 1.016 139 E CA -0.318 55.978 56.400 -0.174 0.000 0.933 139 E CB 0.486 30.158 29.700 -0.047 0.000 1.050 139 E HN 0.130 nan 8.360 nan 0.000 0.462 140 R N 1.226 121.569 120.500 -0.262 0.000 2.538 140 R HA -0.047 4.294 4.340 0.001 0.000 0.282 140 R C 0.146 176.210 176.300 -0.393 0.000 1.009 140 R CA 0.662 56.636 56.100 -0.211 0.000 1.063 140 R CB 0.288 30.522 30.300 -0.109 0.000 0.945 140 R HN 0.205 nan 8.270 nan 0.000 0.414 141 H N 2.513 121.606 119.070 0.038 0.000 3.360 141 H HA 0.157 4.713 4.556 0.001 0.000 0.262 141 H C -0.287 175.050 175.328 0.015 0.000 1.149 141 H CA 0.068 56.133 56.048 0.028 0.000 1.181 141 H CB 0.881 30.666 29.762 0.038 0.000 1.564 141 H HN 0.216 nan 8.280 nan 0.000 0.565 142 V N 2.015 121.992 119.914 0.105 0.000 2.509 142 V HA 0.112 4.233 4.120 0.001 0.000 0.284 142 V C 0.760 176.804 176.094 -0.083 0.000 1.047 142 V CA -0.513 61.776 62.300 -0.018 0.000 0.952 142 V CB 1.809 33.630 31.823 -0.003 0.000 0.988 142 V HN 0.211 nan 8.190 nan 0.000 0.469 143 S N 4.473 120.070 115.700 -0.173 0.000 2.465 143 S HA 0.240 4.711 4.470 0.001 0.000 0.280 143 S C 1.189 175.669 174.600 -0.200 0.000 1.232 143 S CA -0.485 57.625 58.200 -0.150 0.000 1.066 143 S CB -0.048 63.073 63.200 -0.131 0.000 0.929 143 S HN 0.528 nan 8.310 nan 0.000 0.494 144 I N 4.161 124.670 120.570 -0.101 0.000 2.208 144 I HA -0.202 3.969 4.170 0.001 0.000 0.245 144 I C 2.469 178.493 176.117 -0.154 0.000 1.097 144 I CA 1.042 62.296 61.300 -0.077 0.000 1.363 144 I CB -0.263 37.746 38.000 0.015 0.000 1.051 144 I HN 0.639 nan 8.210 nan 0.000 0.413 145 Q N 0.393 120.128 119.800 -0.110 0.000 2.084 145 Q HA -0.257 4.084 4.340 0.001 0.000 0.202 145 Q C 2.021 177.962 176.000 -0.098 0.000 0.978 145 Q CA 1.594 57.343 55.803 -0.091 0.000 0.844 145 Q CB -0.441 28.263 28.738 -0.056 0.000 0.898 145 Q HN 0.593 nan 8.270 nan 0.000 0.426 146 E N 0.305 120.433 120.200 -0.120 0.000 2.051 146 E HA -0.154 4.197 4.350 0.001 0.000 0.192 146 E C 1.876 178.433 176.600 -0.071 0.000 0.991 146 E CA 1.012 57.364 56.400 -0.080 0.000 0.799 146 E CB 0.028 29.668 29.700 -0.101 0.000 0.748 146 E HN 0.279 nan 8.360 nan 0.000 0.449 147 A N 1.118 123.738 122.820 -0.333 0.000 1.877 147 A HA -0.221 4.100 4.320 0.001 0.000 0.216 147 A C 1.963 179.468 177.584 -0.133 0.000 1.186 147 A CA 1.689 53.548 52.037 -0.297 0.000 0.620 147 A CB -0.517 18.158 19.000 -0.541 0.000 0.822 147 A HN 0.332 nan 8.150 nan 0.000 0.443 148 E N -0.621 119.376 120.200 -0.339 0.000 2.047 148 E HA -0.141 4.209 4.350 0.001 0.000 0.191 148 E C 2.333 178.896 176.600 -0.061 0.000 0.987 148 E CA 1.174 57.426 56.400 -0.247 0.000 0.799 148 E CB -0.217 29.344 29.700 -0.232 0.000 0.752 148 E HN 0.595 nan 8.360 nan 0.000 0.449 149 S N 0.171 115.855 115.700 -0.026 0.000 2.359 149 S HA -0.239 4.231 4.470 0.001 0.000 0.224 149 S C 2.003 176.644 174.600 0.068 0.000 1.035 149 S CA 1.373 59.583 58.200 0.018 0.000 1.018 149 S CB -0.384 62.833 63.200 0.029 0.000 0.876 149 S HN 0.408 nan 8.310 nan 0.000 0.448 150 Y N 2.189 122.514 120.300 0.042 0.000 2.128 150 Y HA -0.055 4.496 4.550 0.001 0.000 0.284 150 Y C 2.445 178.385 175.900 0.066 0.000 1.154 150 Y CA 1.385 59.533 58.100 0.079 0.000 1.149 150 Y CB -1.138 37.430 38.460 0.179 0.000 0.976 150 Y HN 0.313 nan 8.280 nan 0.000 0.505 151 A N 0.285 123.117 122.820 0.019 0.000 1.873 151 A HA -0.320 4.000 4.320 0.001 0.000 0.218 151 A C 2.267 179.770 177.584 -0.136 0.000 1.193 151 A CA 2.187 54.193 52.037 -0.052 0.000 0.629 151 A CB -1.139 17.935 19.000 0.124 0.000 0.826 151 A HN 0.671 nan 8.150 nan 0.000 0.447 152 E N 0.087 120.233 120.200 -0.090 0.000 2.085 152 E HA -0.198 4.152 4.350 0.001 0.000 0.194 152 E C 2.189 178.719 176.600 -0.116 0.000 0.994 152 E CA 1.628 57.975 56.400 -0.089 0.000 0.801 152 E CB -0.154 29.509 29.700 -0.060 0.000 0.743 152 E HN 0.760 nan 8.360 nan 0.000 0.453 153 S N -0.090 115.523 115.700 -0.145 0.000 2.419 153 S HA -0.127 4.343 4.470 0.001 0.000 0.233 153 S C 1.826 176.310 174.600 -0.193 0.000 1.016 153 S CA 1.177 59.290 58.200 -0.145 0.000 0.974 153 S CB -0.136 62.997 63.200 -0.112 0.000 0.786 153 S HN 0.269 nan 8.310 nan 0.000 0.492 154 V N -2.725 117.011 119.914 -0.297 0.000 3.376 154 V HA 0.699 4.819 4.120 0.001 0.000 0.313 154 V C 1.357 177.356 176.094 -0.158 0.000 1.393 154 V CA -0.070 62.075 62.300 -0.257 0.000 1.125 154 V CB -0.908 30.677 31.823 -0.396 0.000 1.037 154 V HN 0.741 nan 8.190 nan 0.000 0.440 155 G N 0.120 108.842 108.800 -0.129 0.000 2.160 155 G HA2 -0.081 3.879 3.960 0.001 0.000 0.251 155 G HA3 -0.081 3.879 3.960 0.001 0.000 0.251 155 G C 0.336 175.191 174.900 -0.075 0.000 1.008 155 G CA 0.488 45.536 45.100 -0.086 0.000 0.724 155 G HN 1.601 nan 8.290 nan 0.000 0.514 156 A N -1.018 121.751 122.820 -0.085 0.000 2.256 156 A HA 1.013 5.333 4.320 0.001 0.000 0.318 156 A C 0.377 177.935 177.584 -0.043 0.000 1.103 156 A CA 0.816 52.827 52.037 -0.044 0.000 0.860 156 A CB 0.938 19.924 19.000 -0.023 0.000 1.182 156 A HN 1.718 nan 8.150 nan 0.000 0.501 157 K N 0.125 120.509 120.400 -0.027 0.000 2.156 157 K HA 0.598 4.918 4.320 0.001 0.000 0.254 157 K C -0.774 175.713 176.600 -0.190 0.000 0.950 157 K CA -0.498 55.694 56.287 -0.157 0.000 0.849 157 K CB 0.829 33.173 32.500 -0.261 0.000 1.100 157 K HN 1.046 nan 8.250 nan 0.000 0.434 158 H N 0.298 119.137 119.070 -0.384 0.000 2.463 158 H HA 0.691 5.248 4.556 0.001 0.000 0.332 158 H C -1.466 173.504 175.328 -0.597 0.000 1.127 158 H CA -0.017 55.855 56.048 -0.294 0.000 1.238 158 H CB 0.732 30.392 29.762 -0.170 0.000 1.478 158 H HN 0.600 nan 8.280 nan 0.000 0.499 159 Y N 2.264 122.168 120.300 -0.661 0.000 2.492 159 Y HA 0.298 4.848 4.550 0.001 0.000 0.346 159 Y C -0.394 175.155 175.900 -0.586 0.000 0.997 159 Y CA -1.007 56.822 58.100 -0.452 0.000 1.025 159 Y CB 1.557 39.827 38.460 -0.315 0.000 1.263 159 Y HN 0.649 nan 8.280 nan 0.000 0.454 160 H N 1.549 120.629 119.070 0.017 0.000 2.459 160 H HA 0.571 5.127 4.556 0.001 0.000 0.332 160 H C -0.390 174.917 175.328 -0.036 0.000 1.094 160 H CA -0.453 55.584 56.048 -0.019 0.000 1.224 160 H CB 1.854 31.634 29.762 0.031 0.000 1.449 160 H HN 0.755 nan 8.280 nan 0.000 0.484 161 T N -0.501 114.075 114.554 0.038 0.000 2.896 161 T HA 0.476 4.827 4.350 0.001 0.000 0.297 161 T C -0.345 174.343 174.700 -0.021 0.000 1.108 161 T CA -1.124 60.971 62.100 -0.008 0.000 1.004 161 T CB 2.186 71.019 68.868 -0.058 0.000 1.159 161 T HN 0.394 nan 8.240 nan 0.000 0.499 162 S N -0.034 115.647 115.700 -0.031 0.000 2.779 162 S HA 0.598 5.068 4.470 0.001 0.000 0.293 162 S C 1.124 175.674 174.600 -0.083 0.000 1.150 162 S CA -0.162 57.998 58.200 -0.065 0.000 1.057 162 S CB 0.596 63.745 63.200 -0.086 0.000 1.021 162 S HN 1.126 nan 8.310 nan 0.000 0.485 163 A N 4.986 127.768 122.820 -0.064 0.000 1.969 163 A HA -0.019 4.302 4.320 0.001 0.000 0.218 163 A C 1.977 179.354 177.584 -0.344 0.000 1.169 163 A CA 1.639 53.656 52.037 -0.033 0.000 0.635 163 A CB -0.450 18.655 19.000 0.176 0.000 0.810 163 A HN 0.813 nan 8.150 nan 0.000 0.445 164 K N -0.489 119.465 120.400 -0.743 0.000 2.057 164 K HA -0.131 4.189 4.320 0.001 0.000 0.206 164 K C 1.770 178.026 176.600 -0.573 0.000 1.050 164 K CA 1.670 57.166 56.287 -1.319 0.000 0.935 164 K CB -0.130 31.756 32.500 -1.024 0.000 0.715 164 K HN 0.588 nan 8.250 nan 0.000 0.439 165 Q N -0.024 119.589 119.800 -0.311 0.000 2.319 165 Q HA 0.039 4.379 4.340 0.001 0.000 0.202 165 Q C -0.453 175.489 176.000 -0.098 0.000 0.896 165 Q CA -0.209 55.495 55.803 -0.165 0.000 0.942 165 Q CB 0.508 29.176 28.738 -0.116 0.000 1.083 165 Q HN 0.295 nan 8.270 nan 0.000 0.510 166 N N 2.105 120.750 118.700 -0.092 0.000 2.696 166 N HA -0.173 4.567 4.740 0.001 0.000 0.256 166 N C -1.597 173.912 175.510 -0.002 0.000 1.031 166 N CA 0.841 53.879 53.050 -0.019 0.000 0.730 166 N CB -0.691 37.800 38.487 0.007 0.000 0.894 166 N HN 0.191 nan 8.380 nan 0.000 0.544 167 K N -0.264 120.129 120.400 -0.011 0.000 2.292 167 K HA 0.566 4.887 4.320 0.001 0.000 0.257 167 K C 1.105 177.715 176.600 0.017 0.000 0.940 167 K CA -0.315 55.974 56.287 0.003 0.000 0.811 167 K CB 1.149 33.642 32.500 -0.011 0.000 1.120 167 K HN 0.306 nan 8.250 nan 0.000 0.428 168 G N 2.158 110.977 108.800 0.032 0.000 2.184 168 G HA2 -0.294 3.666 3.960 0.001 0.000 0.264 168 G HA3 -0.294 3.666 3.960 0.001 0.000 0.264 168 G C 0.794 175.694 174.900 -0.000 0.000 0.975 168 G CA 0.477 45.597 45.100 0.034 0.000 0.642 168 G HN 0.635 nan 8.290 nan 0.000 0.536 169 I N 0.306 120.889 120.570 0.021 0.000 2.277 169 I HA -0.021 4.150 4.170 0.001 0.000 0.243 169 I C 2.628 178.773 176.117 0.047 0.000 1.094 169 I CA 1.265 62.580 61.300 0.024 0.000 1.393 169 I CB -0.299 37.771 38.000 0.117 0.000 1.078 169 I HN 0.069 nan 8.210 nan 0.000 0.417 170 E N 1.152 121.431 120.200 0.132 0.000 2.058 170 E HA -0.250 4.100 4.350 0.001 0.000 0.194 170 E C 2.055 178.714 176.600 0.099 0.000 0.997 170 E CA 1.529 58.045 56.400 0.194 0.000 0.801 170 E CB -0.277 29.532 29.700 0.181 0.000 0.746 170 E HN 0.513 nan 8.360 nan 0.000 0.450 171 E N 0.908 121.139 120.200 0.051 0.000 2.077 171 E HA -0.160 4.190 4.350 0.001 0.000 0.193 171 E C 2.052 178.622 176.600 -0.050 0.000 0.989 171 E CA 0.591 57.012 56.400 0.035 0.000 0.800 171 E CB -0.318 29.421 29.700 0.063 0.000 0.746 171 E HN 0.107 nan 8.360 nan 0.000 0.452 172 L N -0.214 120.886 121.223 -0.205 0.000 1.989 172 L HA -0.147 4.193 4.340 0.001 0.000 0.211 172 L C 1.878 178.379 176.870 -0.616 0.000 1.071 172 L CA 1.807 56.271 54.840 -0.627 0.000 0.749 172 L CB -0.545 41.043 42.059 -0.784 0.000 0.890 172 L HN 0.057 nan 8.230 nan 0.000 0.431 173 F N -1.079 118.616 119.950 -0.425 0.000 2.186 173 F HA -0.127 4.401 4.527 0.001 0.000 0.299 173 F C 2.234 177.937 175.800 -0.163 0.000 1.090 173 F CA 1.420 59.199 58.000 -0.368 0.000 1.307 173 F CB -0.695 37.908 39.000 -0.661 0.000 1.019 173 F HN 0.174 nan 8.300 nan 0.000 0.489 174 L N 0.409 121.677 121.223 0.075 0.000 2.017 174 L HA -0.221 4.119 4.340 0.001 0.000 0.208 174 L C 1.891 178.771 176.870 0.017 0.000 1.073 174 L CA 2.044 56.929 54.840 0.076 0.000 0.745 174 L CB -0.948 41.163 42.059 0.086 0.000 0.894 174 L HN 0.059 nan 8.230 nan 0.000 0.432 175 D N -1.214 119.179 120.400 -0.012 0.000 2.117 175 D HA -0.208 4.433 4.640 0.001 0.000 0.198 175 D C 2.117 178.392 176.300 -0.042 0.000 0.982 175 D CA 1.168 55.176 54.000 0.013 0.000 0.828 175 D CB -0.096 40.790 40.800 0.143 0.000 0.967 175 D HN 0.291 nan 8.370 nan 0.000 0.464 176 L N 0.095 121.233 121.223 -0.142 0.000 2.046 176 L HA -0.142 4.198 4.340 0.001 0.000 0.208 176 L C 2.153 178.915 176.870 -0.181 0.000 1.077 176 L CA 1.607 56.339 54.840 -0.180 0.000 0.747 176 L CB -0.777 41.110 42.059 -0.287 0.000 0.896 176 L HN 0.220 nan 8.230 nan 0.000 0.432 177 C N -0.303 118.929 119.300 -0.114 0.000 2.429 177 C HA -0.157 4.303 4.460 0.001 0.000 0.277 177 C C 2.688 177.575 174.990 -0.172 0.000 1.262 177 C CA 0.999 59.944 59.018 -0.121 0.000 1.733 177 C CB -0.878 26.895 27.740 0.056 0.000 2.010 177 C HN 0.520 nan 8.230 nan 0.000 0.483 178 K N 0.358 120.699 120.400 -0.099 0.000 2.063 178 K HA -0.146 4.175 4.320 0.001 0.000 0.208 178 K C 2.242 178.769 176.600 -0.122 0.000 1.048 178 K CA 1.432 57.665 56.287 -0.090 0.000 0.928 178 K CB -0.227 32.251 32.500 -0.037 0.000 0.713 178 K HN 0.513 nan 8.250 nan 0.000 0.442 179 R N 0.237 120.662 120.500 -0.125 0.000 2.092 179 R HA 0.009 4.350 4.340 0.001 0.000 0.231 179 R C 2.303 178.486 176.300 -0.194 0.000 1.119 179 R CA 1.266 57.292 56.100 -0.122 0.000 0.970 179 R CB -0.128 30.120 30.300 -0.087 0.000 0.864 179 R HN 0.192 nan 8.270 nan 0.000 0.440 180 M N -0.012 119.377 119.600 -0.351 0.000 2.254 180 M HA -0.083 4.397 4.480 0.001 0.000 0.265 180 M C 2.054 178.097 176.300 -0.430 0.000 1.066 180 M CA 1.433 56.389 55.300 -0.574 0.000 1.123 180 M CB -0.076 31.792 32.600 -1.220 0.000 1.388 180 M HN 0.116 nan 8.290 nan 0.000 0.425 181 I N 0.693 121.066 120.570 -0.328 0.000 2.315 181 I HA -0.203 3.967 4.170 0.001 0.000 0.248 181 I C 2.864 178.954 176.117 -0.044 0.000 1.117 181 I CA 1.640 62.834 61.300 -0.176 0.000 1.404 181 I CB -0.619 37.157 38.000 -0.374 0.000 1.071 181 I HN 0.386 nan 8.210 nan 0.000 0.419 182 E N 0.570 120.730 120.200 -0.067 0.000 2.427 182 E HA -0.010 4.340 4.350 0.001 0.000 0.196 182 E C 1.238 177.836 176.600 -0.004 0.000 1.028 182 E CA 0.758 57.145 56.400 -0.021 0.000 0.864 182 E CB -0.860 28.821 29.700 -0.032 0.000 0.813 182 E HN 0.430 nan 8.360 nan 0.000 0.514 183 T N 0.000 114.545 114.554 -0.014 0.000 3.816 183 T HA 0.000 4.350 4.350 0.001 0.000 0.228 183 T CA 0.000 62.102 62.100 0.003 0.000 1.349 183 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658