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 3bro_1_D DATA FIRST_RESID 4 DATA SEQUENCE DLGRLLKIAS NQXSTRFDIF AKKYDLTGTQ XTIIDYLSRN KNKEVLQRDL DATA SEQUENCE ESEFSIKSST ATVLLQRXEI KKLLYRKVSG KDSRQKCLKL TKKANKLETI DATA SEQUENCE ILSYXDSDQS QXTSGLNKEE VVFLEKILKR XIES 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.292 176.300 -0.014 0.000 2.045 4 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 4 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 5 L N 1.511 122.725 121.223 -0.016 0.000 2.017 5 L HA 0.121 4.461 4.340 0.000 0.000 0.208 5 L C 2.126 178.984 176.870 -0.021 0.000 1.073 5 L CA 2.854 57.682 54.840 -0.021 0.000 0.745 5 L CB -0.854 41.191 42.059 -0.024 0.000 0.894 5 L HN 0.119 nan 8.230 nan 0.000 0.432 6 G N -0.932 107.857 108.800 -0.018 0.000 2.422 6 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 6 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 6 G C 1.822 176.713 174.900 -0.016 0.000 1.146 6 G CA 0.833 45.923 45.100 -0.017 0.000 0.769 6 G HN 0.438 nan 8.290 nan 0.000 0.547 7 R N -0.131 120.360 120.500 -0.014 0.000 2.066 7 R HA 0.103 4.443 4.340 0.000 0.000 0.232 7 R C 2.579 178.869 176.300 -0.016 0.000 1.131 7 R CA 0.938 57.030 56.100 -0.013 0.000 0.955 7 R CB -0.373 29.921 30.300 -0.011 0.000 0.851 7 R HN 0.377 nan 8.270 nan 0.000 0.432 8 L N 0.792 122.005 121.223 -0.017 0.000 2.046 8 L HA -0.210 4.130 4.340 0.000 0.000 0.208 8 L C 2.517 179.373 176.870 -0.024 0.000 1.077 8 L CA 0.735 55.564 54.840 -0.020 0.000 0.747 8 L CB -0.471 41.576 42.059 -0.020 0.000 0.896 8 L HN 0.276 nan 8.230 nan 0.000 0.432 9 L N 0.285 121.493 121.223 -0.026 0.000 2.046 9 L HA -0.227 4.113 4.340 0.000 0.000 0.208 9 L C 2.585 179.438 176.870 -0.029 0.000 1.077 9 L CA 1.824 56.647 54.840 -0.029 0.000 0.747 9 L CB -0.554 41.487 42.059 -0.029 0.000 0.896 9 L HN 0.135 nan 8.230 nan 0.000 0.432 10 K N -0.379 120.007 120.400 -0.024 0.000 2.026 10 K HA -0.183 4.137 4.320 0.000 0.000 0.208 10 K C 2.097 178.681 176.600 -0.025 0.000 1.048 10 K CA 2.071 58.345 56.287 -0.022 0.000 0.929 10 K CB -0.270 32.220 32.500 -0.017 0.000 0.713 10 K HN 0.402 nan 8.250 nan 0.000 0.439 11 I N 1.034 121.590 120.570 -0.024 0.000 2.142 11 I HA -0.281 3.889 4.170 0.000 0.000 0.240 11 I C 2.545 178.642 176.117 -0.034 0.000 1.078 11 I CA 1.334 62.619 61.300 -0.024 0.000 1.343 11 I CB -0.442 37.547 38.000 -0.019 0.000 1.046 11 I HN 0.279 nan 8.210 nan 0.000 0.405 12 A N -0.266 122.532 122.820 -0.037 0.000 1.883 12 A HA -0.267 4.053 4.320 0.000 0.000 0.217 12 A C 2.503 180.046 177.584 -0.068 0.000 1.186 12 A CA 2.396 54.405 52.037 -0.048 0.000 0.624 12 A CB -0.942 18.033 19.000 -0.043 0.000 0.822 12 A HN 0.404 nan 8.150 nan 0.000 0.444 13 S N -0.161 115.501 115.700 -0.062 0.000 2.368 13 S HA -0.179 4.291 4.470 0.000 0.000 0.225 13 S C 1.942 176.490 174.600 -0.087 0.000 1.030 13 S CA 1.671 59.825 58.200 -0.076 0.000 0.999 13 S CB -0.531 62.640 63.200 -0.049 0.000 0.844 13 S HN 0.647 nan 8.310 nan 0.000 0.459 14 N N 1.209 119.874 118.700 -0.059 0.000 2.270 14 N HA 0.046 4.786 4.740 0.000 0.000 0.181 14 N C 1.009 176.484 175.510 -0.058 0.000 1.016 14 N CA 0.484 53.505 53.050 -0.049 0.000 0.870 14 N CB -0.387 38.083 38.487 -0.028 0.000 0.979 14 N HN 0.606 nan 8.380 nan 0.000 0.431 18 T N 3.078 117.625 114.554 -0.012 0.000 2.684 18 T HA -0.013 4.337 4.350 0.000 0.000 0.267 18 T C 1.864 176.626 174.700 0.103 0.000 1.036 18 T CA 1.795 63.919 62.100 0.040 0.000 1.148 18 T CB -0.355 68.525 68.868 0.021 0.000 0.863 18 T HN 0.408 nan 8.240 nan 0.000 0.436 19 R N -0.009 120.562 120.500 0.117 0.000 2.083 19 R HA -0.050 4.290 4.340 0.000 0.000 0.237 19 R C 2.298 178.878 176.300 0.467 0.000 1.137 19 R CA 1.334 57.596 56.100 0.269 0.000 0.951 19 R CB -0.474 30.000 30.300 0.290 0.000 0.851 19 R HN 0.319 nan 8.270 nan 0.000 0.434 20 F N 1.128 121.209 119.950 0.219 0.000 2.171 20 F HA -0.188 4.339 4.527 0.000 0.000 0.300 20 F C 2.190 178.069 175.800 0.131 0.000 1.090 20 F CA 1.099 59.229 58.000 0.216 0.000 1.293 20 F CB -0.889 38.233 39.000 0.204 0.000 1.013 20 F HN 0.057 nan 8.300 nan 0.000 0.486 21 D N 0.150 120.718 120.400 0.281 0.000 2.149 21 D HA -0.109 4.531 4.640 0.000 0.000 0.201 21 D C 2.312 178.665 176.300 0.089 0.000 0.972 21 D CA 0.824 54.912 54.000 0.146 0.000 0.835 21 D CB -0.169 40.692 40.800 0.101 0.000 0.966 21 D HN 0.237 nan 8.370 nan 0.000 0.476 22 I N -0.124 120.513 120.570 0.112 0.000 2.226 22 I HA -0.215 3.955 4.170 0.000 0.000 0.245 22 I C 2.143 178.288 176.117 0.046 0.000 1.100 22 I CA 0.791 62.135 61.300 0.075 0.000 1.374 22 I CB -0.306 37.757 38.000 0.104 0.000 1.057 22 I HN 0.019 nan 8.210 nan 0.000 0.413 23 F N 1.769 121.673 119.950 -0.076 0.000 2.113 23 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 23 F C 2.431 178.181 175.800 -0.083 0.000 1.103 23 F CA 1.417 59.299 58.000 -0.197 0.000 1.248 23 F CB -0.465 38.089 39.000 -0.743 0.000 0.999 23 F HN -0.020 nan 8.300 nan 0.000 0.475 24 A N 1.362 124.006 122.820 -0.292 0.000 1.933 24 A HA -0.214 4.106 4.320 0.000 0.000 0.218 24 A C 2.219 179.688 177.584 -0.193 0.000 1.175 24 A CA 1.868 53.744 52.037 -0.269 0.000 0.628 24 A CB -0.935 18.041 19.000 -0.040 0.000 0.814 24 A HN 0.632 nan 8.150 nan 0.000 0.444 25 K N 0.122 120.434 120.400 -0.146 0.000 2.209 25 K HA -0.110 4.210 4.320 0.000 0.000 0.204 25 K C 1.585 178.059 176.600 -0.210 0.000 1.048 25 K CA 1.494 57.704 56.287 -0.128 0.000 0.940 25 K CB -0.276 32.177 32.500 -0.080 0.000 0.729 25 K HN 0.362 nan 8.250 nan 0.000 0.451 26 K N 0.044 120.240 120.400 -0.341 0.000 2.218 26 K HA -0.161 4.159 4.320 0.000 0.000 0.205 26 K C 0.379 176.529 176.600 -0.750 0.000 1.046 26 K CA 1.489 57.425 56.287 -0.585 0.000 0.933 26 K CB -0.148 31.851 32.500 -0.834 0.000 0.728 26 K HN 0.334 nan 8.250 nan 0.000 0.454 27 Y N 0.306 120.454 120.300 -0.253 0.000 2.716 27 Y HA 0.134 4.684 4.550 0.000 0.000 0.260 27 Y C -0.692 175.123 175.900 -0.142 0.000 1.141 27 Y CA -0.934 57.048 58.100 -0.198 0.000 1.168 27 Y CB 0.213 38.518 38.460 -0.259 0.000 1.189 27 Y HN 0.004 nan 8.280 nan 0.000 0.549 28 D N 0.762 121.130 120.400 -0.053 0.000 2.723 28 D HA -0.195 4.445 4.640 0.000 0.000 0.236 28 D C -0.834 175.454 176.300 -0.020 0.000 1.138 28 D CA 0.943 54.921 54.000 -0.037 0.000 0.676 28 D CB -1.175 39.611 40.800 -0.024 0.000 1.069 28 D HN 0.355 nan 8.370 nan 0.000 0.430 29 L N -0.423 120.782 121.223 -0.029 0.000 2.370 29 L HA 0.542 4.882 4.340 0.000 0.000 0.266 29 L C 1.085 177.943 176.870 -0.020 0.000 1.002 29 L CA -0.922 53.904 54.840 -0.022 0.000 0.818 29 L CB 1.991 44.034 42.059 -0.027 0.000 1.325 29 L HN 0.026 nan 8.230 nan 0.000 0.418 30 T N -1.769 112.782 114.554 -0.004 0.000 2.849 30 T HA 0.237 4.587 4.350 0.000 0.000 0.284 30 T C 1.317 176.043 174.700 0.042 0.000 1.004 30 T CA -0.041 62.069 62.100 0.016 0.000 1.021 30 T CB 1.553 70.430 68.868 0.014 0.000 1.013 30 T HN 0.717 nan 8.240 nan 0.000 0.527 31 G N 1.017 109.873 108.800 0.093 0.000 2.529 31 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 31 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 31 G C 1.474 176.467 174.900 0.155 0.000 1.177 31 G CA 1.458 46.668 45.100 0.182 0.000 0.773 31 G HN 0.801 nan 8.290 nan 0.000 0.573 32 T N 0.958 115.573 114.554 0.102 0.000 2.708 32 T HA -0.031 4.319 4.350 0.000 0.000 0.266 32 T C 1.572 176.255 174.700 -0.029 0.000 1.037 32 T CA 1.013 63.134 62.100 0.036 0.000 1.146 32 T CB -0.155 68.706 68.868 -0.012 0.000 0.865 32 T HN 0.446 nan 8.240 nan 0.000 0.435 36 I N 2.063 122.645 120.570 0.021 0.000 2.286 36 I HA 0.218 4.388 4.170 0.000 0.000 0.245 36 I C 2.439 178.643 176.117 0.145 0.000 1.104 36 I CA 0.830 62.148 61.300 0.031 0.000 1.397 36 I CB -1.065 36.863 38.000 -0.121 0.000 1.072 36 I HN 0.366 nan 8.210 nan 0.000 0.417 37 I N 0.913 121.528 120.570 0.076 0.000 2.226 37 I HA -0.321 3.849 4.170 0.000 0.000 0.245 37 I C 2.281 178.443 176.117 0.074 0.000 1.100 37 I CA 1.695 63.029 61.300 0.057 0.000 1.374 37 I CB -0.370 37.645 38.000 0.023 0.000 1.057 37 I HN 0.225 nan 8.210 nan 0.000 0.413 38 D N 0.257 120.719 120.400 0.103 0.000 2.104 38 D HA -0.307 4.333 4.640 0.000 0.000 0.194 38 D C 2.195 178.585 176.300 0.149 0.000 0.994 38 D CA 1.483 55.546 54.000 0.105 0.000 0.830 38 D CB -0.197 40.661 40.800 0.096 0.000 0.959 38 D HN 0.354 nan 8.370 nan 0.000 0.452 39 Y N 0.849 121.223 120.300 0.124 0.000 2.097 39 Y HA -0.171 4.379 4.550 0.000 0.000 0.282 39 Y C 1.941 177.891 175.900 0.084 0.000 1.152 39 Y CA 1.653 59.836 58.100 0.139 0.000 1.136 39 Y CB -0.458 38.194 38.460 0.320 0.000 0.975 39 Y HN 0.058 nan 8.280 nan 0.000 0.498 40 L N -0.796 120.381 121.223 -0.076 0.000 2.083 40 L HA -0.205 4.135 4.340 0.000 0.000 0.209 40 L C 2.819 179.595 176.870 -0.157 0.000 1.083 40 L CA 1.547 56.268 54.840 -0.198 0.000 0.752 40 L CB -0.826 41.205 42.059 -0.046 0.000 0.899 40 L HN 0.278 nan 8.230 nan 0.000 0.433 41 S N 0.199 115.854 115.700 -0.075 0.000 2.368 41 S HA -0.149 4.321 4.470 0.000 0.000 0.225 41 S C 2.030 176.586 174.600 -0.074 0.000 1.030 41 S CA 1.094 59.260 58.200 -0.056 0.000 0.999 41 S CB -0.075 63.112 63.200 -0.021 0.000 0.844 41 S HN 0.368 nan 8.310 nan 0.000 0.459 42 R N 0.748 121.197 120.500 -0.085 0.000 2.307 42 R HA 0.223 4.563 4.340 0.000 0.000 0.199 42 R C 0.471 176.696 176.300 -0.125 0.000 1.000 42 R CA 0.549 56.602 56.100 -0.079 0.000 1.023 42 R CB -0.063 30.214 30.300 -0.039 0.000 0.908 42 R HN 0.371 nan 8.270 nan 0.000 0.473 43 N N 0.239 118.819 118.700 -0.201 0.000 2.365 43 N HA 0.083 4.823 4.740 0.000 0.000 0.257 43 N C 0.217 175.633 175.510 -0.158 0.000 1.287 43 N CA -0.015 52.907 53.050 -0.213 0.000 0.882 43 N CB 0.903 39.152 38.487 -0.396 0.000 1.250 43 N HN 0.100 nan 8.380 nan 0.000 0.507 44 K N 0.978 121.309 120.400 -0.115 0.000 2.147 44 K HA -0.101 4.219 4.320 0.000 0.000 0.205 44 K C 1.306 177.866 176.600 -0.065 0.000 1.049 44 K CA 1.248 57.483 56.287 -0.085 0.000 0.936 44 K CB 0.118 32.583 32.500 -0.059 0.000 0.722 44 K HN 0.251 nan 8.250 nan 0.000 0.446 45 N N 1.194 119.859 118.700 -0.058 0.000 2.398 45 N HA -0.075 4.665 4.740 0.000 0.000 0.188 45 N C -0.268 175.218 175.510 -0.040 0.000 1.122 45 N CA 0.150 53.175 53.050 -0.041 0.000 0.866 45 N CB 0.085 38.553 38.487 -0.032 0.000 0.970 45 N HN 0.111 nan 8.380 nan 0.000 0.462 46 K N -0.729 119.639 120.400 -0.053 0.000 2.295 46 K HA 0.389 4.709 4.320 0.000 0.000 0.239 46 K C -0.770 175.801 176.600 -0.049 0.000 0.991 46 K CA -0.818 55.443 56.287 -0.044 0.000 0.845 46 K CB 1.569 34.046 32.500 -0.039 0.000 1.197 46 K HN -0.085 nan 8.250 nan 0.000 0.441 47 E N 0.972 121.153 120.200 -0.033 0.000 2.338 47 E HA 0.152 4.502 4.350 0.000 0.000 0.272 47 E C -0.903 175.682 176.600 -0.024 0.000 1.029 47 E CA -0.549 55.833 56.400 -0.031 0.000 0.872 47 E CB 1.539 31.228 29.700 -0.017 0.000 1.015 47 E HN 0.242 nan 8.360 nan 0.000 0.417 48 V N 5.549 125.448 119.914 -0.026 0.000 2.407 48 V HA 0.261 4.381 4.120 0.000 0.000 0.291 48 V C -0.013 176.100 176.094 0.032 0.000 1.018 48 V CA -0.596 61.711 62.300 0.012 0.000 0.842 48 V CB 0.896 32.711 31.823 -0.014 0.000 0.996 48 V HN 0.514 nan 8.190 nan 0.000 0.426 49 L N 3.108 124.362 121.223 0.052 0.000 2.399 49 L HA 0.384 4.724 4.340 0.000 0.000 0.265 49 L C 1.710 178.621 176.870 0.068 0.000 1.089 49 L CA -0.294 54.573 54.840 0.044 0.000 0.802 49 L CB 0.991 43.071 42.059 0.035 0.000 1.180 49 L HN 0.685 nan 8.230 nan 0.000 0.454 50 Q N 0.835 120.664 119.800 0.048 0.000 2.133 50 Q HA -0.260 4.080 4.340 0.000 0.000 0.208 50 Q C 1.975 178.008 176.000 0.056 0.000 0.991 50 Q CA 2.031 57.864 55.803 0.050 0.000 0.867 50 Q CB 0.123 28.878 28.738 0.028 0.000 0.911 50 Q HN 0.470 nan 8.270 nan 0.000 0.417 51 R N 0.491 121.020 120.500 0.048 0.000 2.148 51 R HA -0.103 4.237 4.340 0.000 0.000 0.227 51 R C 1.592 177.927 176.300 0.058 0.000 1.103 51 R CA 1.615 57.742 56.100 0.044 0.000 0.983 51 R CB -0.032 30.287 30.300 0.033 0.000 0.874 51 R HN 0.442 nan 8.270 nan 0.000 0.451 52 D N 0.087 120.536 120.400 0.082 0.000 2.117 52 D HA -0.196 4.444 4.640 0.000 0.000 0.197 52 D C 1.831 178.208 176.300 0.128 0.000 0.987 52 D CA 1.050 55.119 54.000 0.116 0.000 0.829 52 D CB -0.191 40.706 40.800 0.162 0.000 0.961 52 D HN 0.244 nan 8.370 nan 0.000 0.460 53 L N 0.964 122.279 121.223 0.155 0.000 2.056 53 L HA -0.165 4.175 4.340 0.000 0.000 0.207 53 L C 2.178 179.120 176.870 0.118 0.000 1.078 53 L CA 1.383 56.300 54.840 0.129 0.000 0.749 53 L CB -0.080 42.078 42.059 0.165 0.000 0.901 53 L HN -0.072 nan 8.230 nan 0.000 0.433 54 E N -0.509 119.737 120.200 0.078 0.000 2.070 54 E HA -0.233 4.117 4.350 0.000 0.000 0.197 54 E C 2.176 178.808 176.600 0.053 0.000 1.004 54 E CA 1.764 58.201 56.400 0.062 0.000 0.805 54 E CB -0.087 29.637 29.700 0.039 0.000 0.744 54 E HN 0.473 nan 8.360 nan 0.000 0.451 55 S N 0.517 116.236 115.700 0.031 0.000 2.368 55 S HA -0.187 4.283 4.470 0.000 0.000 0.224 55 S C 1.967 176.538 174.600 -0.048 0.000 1.029 55 S CA 1.295 59.496 58.200 0.002 0.000 0.988 55 S CB -0.167 63.037 63.200 0.008 0.000 0.838 55 S HN 0.232 nan 8.310 nan 0.000 0.462 56 E N 0.937 121.077 120.200 -0.100 0.000 2.085 56 E HA -0.101 4.249 4.350 0.000 0.000 0.194 56 E C 1.025 177.361 176.600 -0.440 0.000 0.994 56 E CA 1.406 57.616 56.400 -0.315 0.000 0.801 56 E CB -0.266 29.090 29.700 -0.574 0.000 0.743 56 E HN 0.563 nan 8.360 nan 0.000 0.453 57 F N 0.311 120.156 119.950 -0.175 0.000 2.727 57 F HA 0.284 4.811 4.527 -0.000 0.000 0.302 57 F C 0.513 176.273 175.800 -0.067 0.000 1.097 57 F CA 0.322 58.250 58.000 -0.120 0.000 1.330 57 F CB 0.243 39.166 39.000 -0.129 0.000 1.084 57 F HN -0.232 nan 8.300 nan 0.000 0.578 58 S N 1.835 117.568 115.700 0.055 0.000 3.477 58 S HA -0.213 4.257 4.470 0.000 0.000 0.371 58 S C 0.071 174.704 174.600 0.056 0.000 0.965 58 S CA 0.672 58.894 58.200 0.037 0.000 1.239 58 S CB -2.339 60.867 63.200 0.011 0.000 0.918 58 S HN 0.530 nan 8.310 nan 0.000 0.498 59 I N -3.023 117.588 120.570 0.068 0.000 2.797 59 I HA 0.607 4.777 4.170 0.000 0.000 0.307 59 I C 0.248 176.382 176.117 0.027 0.000 1.033 59 I CA -1.404 59.923 61.300 0.045 0.000 1.071 59 I CB 1.273 39.296 38.000 0.039 0.000 1.255 59 I HN -0.138 nan 8.210 nan 0.000 0.445 60 K N 2.276 122.686 120.400 0.016 0.000 2.258 60 K HA 0.196 4.516 4.320 0.000 0.000 0.264 60 K C 1.125 177.730 176.600 0.009 0.000 1.007 60 K CA -0.189 56.105 56.287 0.012 0.000 0.941 60 K CB 1.077 33.582 32.500 0.008 0.000 0.966 60 K HN 0.694 nan 8.250 nan 0.000 0.480 61 S N 0.854 116.560 115.700 0.010 0.000 2.372 61 S HA -0.235 4.235 4.470 0.000 0.000 0.227 61 S C 2.067 176.670 174.600 0.004 0.000 1.044 61 S CA 2.039 60.244 58.200 0.009 0.000 1.050 61 S CB -0.324 62.882 63.200 0.010 0.000 0.901 61 S HN 0.827 nan 8.310 nan 0.000 0.447 62 S N 1.702 117.404 115.700 0.003 0.000 2.359 62 S HA -0.177 4.293 4.470 0.000 0.000 0.224 62 S C 1.942 176.541 174.600 -0.003 0.000 1.035 62 S CA 1.799 60.000 58.200 0.001 0.000 1.018 62 S CB -1.405 61.796 63.200 0.002 0.000 0.876 62 S HN 0.508 nan 8.310 nan 0.000 0.448 63 T N 2.969 117.521 114.554 -0.004 0.000 2.684 63 T HA 0.007 4.357 4.350 0.000 0.000 0.267 63 T C 2.244 176.933 174.700 -0.019 0.000 1.036 63 T CA 1.583 63.677 62.100 -0.010 0.000 1.148 63 T CB -1.009 67.854 68.868 -0.007 0.000 0.863 63 T HN 0.661 nan 8.240 nan 0.000 0.436 64 A N 1.303 124.112 122.820 -0.018 0.000 1.933 64 A HA -0.137 4.183 4.320 0.000 0.000 0.218 64 A C 2.570 180.142 177.584 -0.020 0.000 1.175 64 A CA 2.089 54.110 52.037 -0.026 0.000 0.628 64 A CB -1.257 17.736 19.000 -0.011 0.000 0.814 64 A HN 0.485 nan 8.150 nan 0.000 0.444 65 T N -0.458 114.090 114.554 -0.009 0.000 2.777 65 T HA -0.093 4.257 4.350 0.000 0.000 0.266 65 T C 1.886 176.582 174.700 -0.007 0.000 1.040 65 T CA 1.535 63.632 62.100 -0.005 0.000 1.141 65 T CB -0.356 68.513 68.868 0.001 0.000 0.868 65 T HN 0.170 nan 8.240 nan 0.000 0.444 66 V N 1.442 121.350 119.914 -0.010 0.000 2.307 66 V HA -0.079 4.041 4.120 0.000 0.000 0.245 66 V C 2.404 178.488 176.094 -0.016 0.000 1.045 66 V CA 1.274 63.568 62.300 -0.010 0.000 1.024 66 V CB -0.645 31.172 31.823 -0.010 0.000 0.651 66 V HN 0.397 nan 8.190 nan 0.000 0.449 67 L N -0.633 120.573 121.223 -0.027 0.000 1.989 67 L HA -0.202 4.138 4.340 0.000 0.000 0.211 67 L C 2.379 179.228 176.870 -0.035 0.000 1.071 67 L CA 1.842 56.658 54.840 -0.041 0.000 0.749 67 L CB -0.186 41.831 42.059 -0.070 0.000 0.890 67 L HN 0.286 nan 8.230 nan 0.000 0.431 68 L N -0.817 120.388 121.223 -0.030 0.000 2.083 68 L HA -0.241 4.099 4.340 0.000 0.000 0.209 68 L C 2.574 179.442 176.870 -0.004 0.000 1.083 68 L CA 0.949 55.779 54.840 -0.017 0.000 0.752 68 L CB -0.473 41.579 42.059 -0.011 0.000 0.899 68 L HN 0.349 nan 8.230 nan 0.000 0.433 69 Q N 0.210 120.008 119.800 -0.002 0.000 2.084 69 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 69 Q C 1.401 177.403 176.000 0.004 0.000 0.978 69 Q CA 1.175 56.981 55.803 0.004 0.000 0.844 69 Q CB -0.014 28.726 28.738 0.004 0.000 0.898 69 Q HN 0.115 nan 8.270 nan 0.000 0.426 73 I N 1.922 122.503 120.570 0.018 0.000 2.361 73 I HA -0.199 3.971 4.170 0.000 0.000 0.251 73 I C 1.800 177.922 176.117 0.009 0.000 1.133 73 I CA 1.298 62.604 61.300 0.011 0.000 1.413 73 I CB -0.116 37.888 38.000 0.006 0.000 1.073 73 I HN -0.028 nan 8.210 nan 0.000 0.424 74 K N 1.089 121.496 120.400 0.011 0.000 2.487 74 K HA 0.038 4.358 4.320 0.000 0.000 0.192 74 K C 0.073 176.682 176.600 0.015 0.000 1.027 74 K CA 0.087 56.380 56.287 0.009 0.000 1.054 74 K CB 0.124 32.627 32.500 0.006 0.000 0.824 74 K HN 0.151 nan 8.250 nan 0.000 0.510 75 K N 0.292 120.705 120.400 0.022 0.000 3.096 75 K HA -0.205 4.115 4.320 0.000 0.000 0.266 75 K C 0.381 177.007 176.600 0.044 0.000 1.043 75 K CA 0.285 56.590 56.287 0.030 0.000 0.758 75 K CB -1.732 30.776 32.500 0.013 0.000 1.260 75 K HN 0.248 nan 8.250 nan 0.000 0.481 76 L N -0.698 120.554 121.223 0.048 0.000 2.408 76 L HA 0.121 4.461 4.340 0.000 0.000 0.215 76 L C 0.757 177.671 176.870 0.074 0.000 1.081 76 L CA 0.190 55.059 54.840 0.048 0.000 0.840 76 L CB 0.128 42.203 42.059 0.025 0.000 1.002 76 L HN 0.325 nan 8.230 nan 0.000 0.468 77 L N -3.309 117.972 121.223 0.096 0.000 2.600 77 L HA 0.629 4.969 4.340 0.000 0.000 0.257 77 L C -1.008 175.978 176.870 0.193 0.000 1.048 77 L CA -1.114 53.789 54.840 0.105 0.000 0.869 77 L CB 1.310 43.377 42.059 0.014 0.000 1.482 77 L HN 0.061 nan 8.230 nan 0.000 0.408 78 Y N -2.168 118.134 120.300 0.003 0.000 2.705 78 Y HA 0.826 5.376 4.550 -0.000 0.000 0.332 78 Y C -1.088 174.816 175.900 0.007 0.000 1.221 78 Y CA -1.418 56.684 58.100 0.004 0.000 1.059 78 Y CB 1.344 39.805 38.460 0.002 0.000 1.298 78 Y HN 0.711 nan 8.280 nan 0.000 0.459 79 R N 1.658 122.187 120.500 0.048 0.000 2.460 79 R HA 0.511 4.851 4.340 0.000 0.000 0.303 79 R C -1.194 175.143 176.300 0.062 0.000 0.968 79 R CA -1.058 55.026 56.100 -0.027 0.000 0.889 79 R CB 1.891 32.203 30.300 0.020 0.000 1.123 79 R HN 0.749 nan 8.270 nan 0.000 0.455 80 K N 2.153 122.540 120.400 -0.023 0.000 2.316 80 K HA 0.292 4.612 4.320 0.000 0.000 0.251 80 K C -0.713 175.902 176.600 0.025 0.000 0.934 80 K CA -0.697 55.621 56.287 0.051 0.000 0.802 80 K CB 1.706 34.218 32.500 0.019 0.000 1.171 80 K HN 0.262 nan 8.250 nan 0.000 0.426 81 V N 3.070 123.008 119.914 0.040 0.000 2.617 81 V HA -0.053 4.067 4.120 0.000 0.000 0.304 81 V C 0.601 176.704 176.094 0.015 0.000 1.040 81 V CA 0.129 62.444 62.300 0.025 0.000 1.149 81 V CB 0.960 32.799 31.823 0.027 0.000 0.914 81 V HN 0.858 nan 8.190 nan 0.000 0.487 82 S N 4.110 119.814 115.700 0.008 0.000 2.576 82 S HA 0.293 4.763 4.470 0.000 0.000 0.276 82 S C 1.357 175.960 174.600 0.006 0.000 1.339 82 S CA 0.019 58.221 58.200 0.003 0.000 1.039 82 S CB 1.328 64.529 63.200 0.001 0.000 0.902 82 S HN 0.992 nan 8.310 nan 0.000 0.516 83 G N 2.817 111.619 108.800 0.003 0.000 2.603 83 G HA2 0.023 3.983 3.960 0.000 0.000 0.214 83 G HA3 0.023 3.983 3.960 0.000 0.000 0.214 83 G C 1.230 176.132 174.900 0.004 0.000 1.140 83 G CA -0.040 45.062 45.100 0.005 0.000 0.800 83 G HN 0.753 nan 8.290 nan 0.000 0.533 84 K N -0.490 119.912 120.400 0.003 0.000 2.361 84 K HA 0.086 4.406 4.320 0.000 0.000 0.196 84 K C -0.347 176.255 176.600 0.004 0.000 1.039 84 K CA 0.335 56.624 56.287 0.003 0.000 1.001 84 K CB 0.567 33.068 32.500 0.002 0.000 0.795 84 K HN 0.146 nan 8.250 nan 0.000 0.495 85 D N -0.094 120.309 120.400 0.005 0.000 2.548 85 D HA -0.009 4.631 4.640 0.000 0.000 0.214 85 D C 0.309 176.614 176.300 0.007 0.000 1.345 85 D CA -0.180 53.824 54.000 0.006 0.000 0.945 85 D CB 1.295 42.099 40.800 0.007 0.000 1.499 85 D HN -0.032 nan 8.370 nan 0.000 0.579 86 S N 3.000 118.704 115.700 0.008 0.000 2.584 86 S HA -0.093 4.377 4.470 0.000 0.000 0.240 86 S C 1.360 175.966 174.600 0.010 0.000 0.975 86 S CA 0.471 58.677 58.200 0.010 0.000 0.949 86 S CB -0.070 63.135 63.200 0.010 0.000 0.761 86 S HN 0.493 nan 8.310 nan 0.000 0.536 87 R N 0.520 121.025 120.500 0.009 0.000 2.276 87 R HA 0.235 4.575 4.340 0.000 0.000 0.196 87 R C 0.432 176.738 176.300 0.010 0.000 0.961 87 R CA 0.334 56.440 56.100 0.010 0.000 1.024 87 R CB 0.100 30.405 30.300 0.009 0.000 0.940 87 R HN 0.586 nan 8.270 nan 0.000 0.480 88 Q N 0.623 120.428 119.800 0.010 0.000 2.226 88 Q HA 0.346 4.686 4.340 0.000 0.000 0.256 88 Q C -0.783 175.222 176.000 0.008 0.000 0.962 88 Q CA -0.503 55.306 55.803 0.009 0.000 0.887 88 Q CB 2.062 30.805 28.738 0.008 0.000 1.282 88 Q HN -0.142 nan 8.270 nan 0.000 0.449 89 K N 1.103 121.507 120.400 0.007 0.000 2.323 89 K HA 0.436 4.756 4.320 0.000 0.000 0.259 89 K C -1.047 175.548 176.600 -0.009 0.000 0.947 89 K CA -0.564 55.724 56.287 0.002 0.000 0.819 89 K CB 1.495 33.999 32.500 0.008 0.000 1.109 89 K HN 0.613 nan 8.250 nan 0.000 0.429 90 C N 2.782 122.066 119.300 -0.027 0.000 2.443 90 C HA 0.400 4.860 4.460 0.000 0.000 0.369 90 C C 0.494 175.430 174.990 -0.090 0.000 1.241 90 C CA -0.878 58.112 59.018 -0.047 0.000 2.413 90 C CB -0.234 27.471 27.740 -0.058 0.000 2.451 90 C HN 0.644 nan 8.230 nan 0.000 0.595 91 L N 2.982 124.151 121.223 -0.089 0.000 2.289 91 L HA 0.464 4.804 4.340 0.000 0.000 0.285 91 L C 0.010 176.752 176.870 -0.214 0.000 1.049 91 L CA 0.020 54.780 54.840 -0.133 0.000 0.804 91 L CB 0.432 42.462 42.059 -0.049 0.000 1.195 91 L HN 0.547 nan 8.230 nan 0.000 0.428 92 K N 4.646 124.814 120.400 -0.387 0.000 2.378 92 K HA 0.556 4.876 4.320 0.000 0.000 0.252 92 K C -0.762 175.656 176.600 -0.303 0.000 0.931 92 K CA -0.674 55.348 56.287 -0.441 0.000 0.794 92 K CB 2.686 34.678 32.500 -0.847 0.000 1.181 92 K HN 0.448 nan 8.250 nan 0.000 0.425 93 L N 1.951 123.108 121.223 -0.110 0.000 2.417 93 L HA 0.222 4.562 4.340 0.000 0.000 0.268 93 L C 1.266 178.211 176.870 0.126 0.000 1.158 93 L CA -0.294 54.550 54.840 0.006 0.000 0.819 93 L CB 0.594 42.656 42.059 0.004 0.000 1.112 93 L HN 0.736 nan 8.230 nan 0.000 0.458 94 T N -1.215 113.435 114.554 0.161 0.000 2.816 94 T HA 0.191 4.541 4.350 0.000 0.000 0.282 94 T C 0.954 175.706 174.700 0.088 0.000 0.993 94 T CA -0.721 61.482 62.100 0.171 0.000 0.994 94 T CB 1.059 70.000 68.868 0.122 0.000 1.025 94 T HN 0.515 nan 8.240 nan 0.000 0.529 95 K N 0.179 120.616 120.400 0.061 0.000 2.063 95 K HA -0.139 4.181 4.320 0.000 0.000 0.208 95 K C 2.365 178.979 176.600 0.023 0.000 1.048 95 K CA 1.583 57.890 56.287 0.033 0.000 0.928 95 K CB -0.217 32.294 32.500 0.018 0.000 0.713 95 K HN 0.678 nan 8.250 nan 0.000 0.442 96 K N 0.854 121.268 120.400 0.023 0.000 2.059 96 K HA -0.232 4.088 4.320 0.000 0.000 0.212 96 K C 2.093 178.701 176.600 0.014 0.000 1.050 96 K CA 1.739 58.037 56.287 0.018 0.000 0.927 96 K CB -0.183 32.328 32.500 0.019 0.000 0.714 96 K HN 0.189 nan 8.250 nan 0.000 0.447 97 A N 0.860 123.692 122.820 0.020 0.000 1.929 97 A HA -0.125 4.195 4.320 0.000 0.000 0.216 97 A C 1.671 179.254 177.584 -0.003 0.000 1.176 97 A CA 1.660 53.701 52.037 0.008 0.000 0.628 97 A CB -0.665 18.346 19.000 0.018 0.000 0.816 97 A HN 0.552 nan 8.150 nan 0.000 0.444 98 N N -0.353 118.351 118.700 0.007 0.000 2.289 98 N HA -0.150 4.590 4.740 0.000 0.000 0.184 98 N C 1.481 176.986 175.510 -0.008 0.000 1.016 98 N CA 1.192 54.243 53.050 0.001 0.000 0.872 98 N CB -0.141 38.353 38.487 0.011 0.000 0.973 98 N HN 0.480 nan 8.380 nan 0.000 0.433 99 K N 0.496 120.891 120.400 -0.008 0.000 2.283 99 K HA -0.005 4.315 4.320 0.000 0.000 0.202 99 K C 1.159 177.736 176.600 -0.039 0.000 1.048 99 K CA 0.674 56.953 56.287 -0.012 0.000 0.948 99 K CB 0.144 32.644 32.500 -0.001 0.000 0.742 99 K HN 0.237 nan 8.250 nan 0.000 0.458 100 L N 0.144 121.329 121.223 -0.063 0.000 2.607 100 L HA 0.068 4.408 4.340 0.000 0.000 0.228 100 L C 1.598 178.413 176.870 -0.091 0.000 1.123 100 L CA 0.068 54.828 54.840 -0.134 0.000 0.890 100 L CB 0.001 41.954 42.059 -0.176 0.000 1.103 100 L HN 0.151 nan 8.230 nan 0.000 0.468 101 E N 0.547 120.719 120.200 -0.046 0.000 2.051 101 E HA -0.197 4.153 4.350 0.000 0.000 0.192 101 E C 2.129 178.717 176.600 -0.019 0.000 0.991 101 E CA 2.088 58.473 56.400 -0.026 0.000 0.799 101 E CB 0.034 29.724 29.700 -0.017 0.000 0.748 101 E HN 0.546 nan 8.360 nan 0.000 0.449 102 T N -0.112 114.431 114.554 -0.018 0.000 2.788 102 T HA -0.128 4.222 4.350 0.000 0.000 0.268 102 T C 2.014 176.714 174.700 0.000 0.000 1.044 102 T CA 0.862 62.958 62.100 -0.007 0.000 1.139 102 T CB -0.414 68.453 68.868 -0.002 0.000 0.867 102 T HN 0.046 nan 8.240 nan 0.000 0.454 103 I N 0.818 121.380 120.570 -0.014 0.000 2.179 103 I HA -0.068 4.102 4.170 0.000 0.000 0.242 103 I C 2.554 178.729 176.117 0.096 0.000 1.088 103 I CA 1.366 62.677 61.300 0.020 0.000 1.357 103 I CB -0.347 37.575 38.000 -0.129 0.000 1.051 103 I HN 0.197 nan 8.210 nan 0.000 0.409 104 I N -0.039 120.575 120.570 0.073 0.000 2.202 104 I HA -0.283 3.887 4.170 0.000 0.000 0.242 104 I C 2.504 178.643 176.117 0.037 0.000 1.091 104 I CA 1.033 62.408 61.300 0.124 0.000 1.368 104 I CB -0.317 37.733 38.000 0.083 0.000 1.058 104 I HN 0.228 nan 8.210 nan 0.000 0.410 105 L N 0.447 121.677 121.223 0.011 0.000 1.990 105 L HA -0.281 4.059 4.340 0.000 0.000 0.213 105 L C 2.659 179.509 176.870 -0.033 0.000 1.072 105 L CA 2.387 57.221 54.840 -0.010 0.000 0.755 105 L CB -0.839 41.214 42.059 -0.010 0.000 0.889 105 L HN 0.233 nan 8.230 nan 0.000 0.432 106 S N -1.865 113.820 115.700 -0.024 0.000 2.368 106 S HA -0.219 4.251 4.470 0.000 0.000 0.225 106 S C 1.204 175.747 174.600 -0.096 0.000 1.030 106 S CA 0.482 58.658 58.200 -0.039 0.000 0.999 106 S CB -0.646 62.550 63.200 -0.006 0.000 0.844 106 S HN 0.512 nan 8.310 nan 0.000 0.459 110 S N 0.874 116.461 115.700 -0.189 0.000 2.383 110 S HA -0.140 4.330 4.470 0.000 0.000 0.227 110 S C 1.457 175.926 174.600 -0.218 0.000 1.026 110 S CA 1.419 59.506 58.200 -0.188 0.000 0.981 110 S CB -0.084 62.995 63.200 -0.202 0.000 0.818 110 S HN 0.303 nan 8.310 nan 0.000 0.472 111 D N 1.404 121.595 120.400 -0.348 0.000 2.117 111 D HA -0.173 4.467 4.640 0.000 0.000 0.197 111 D C 2.164 178.406 176.300 -0.097 0.000 0.987 111 D CA 1.338 55.178 54.000 -0.267 0.000 0.829 111 D CB -0.025 40.579 40.800 -0.327 0.000 0.961 111 D HN 0.653 nan 8.370 nan 0.000 0.460 112 Q N -0.084 119.671 119.800 -0.074 0.000 2.187 112 Q HA -0.017 4.323 4.340 0.000 0.000 0.199 112 Q C 2.085 178.065 176.000 -0.033 0.000 0.957 112 Q CA 1.166 56.954 55.803 -0.025 0.000 0.857 112 Q CB -0.094 28.640 28.738 -0.006 0.000 0.929 112 Q HN -0.073 nan 8.270 nan 0.000 0.453 113 S N 0.730 116.400 115.700 -0.050 0.000 2.382 113 S HA -0.153 4.317 4.470 0.000 0.000 0.228 113 S C 0.920 175.499 174.600 -0.035 0.000 1.027 113 S CA 1.065 59.242 58.200 -0.040 0.000 0.991 113 S CB -0.180 62.992 63.200 -0.046 0.000 0.823 113 S HN 0.497 nan 8.310 nan 0.000 0.469 117 S N 0.577 116.272 115.700 -0.009 0.000 2.562 117 S HA 0.513 4.983 4.470 0.000 0.000 0.281 117 S C 1.809 176.407 174.600 -0.003 0.000 1.333 117 S CA 0.716 58.911 58.200 -0.007 0.000 1.052 117 S CB 0.489 63.683 63.200 -0.010 0.000 0.884 117 S HN 2.034 nan 8.310 nan 0.000 0.506 118 G N 1.887 110.686 108.800 -0.002 0.000 2.212 118 G HA2 -0.236 3.724 3.960 0.000 0.000 0.266 118 G HA3 -0.236 3.724 3.960 0.000 0.000 0.266 118 G C -0.002 174.901 174.900 0.004 0.000 0.978 118 G CA 0.388 45.488 45.100 0.001 0.000 0.632 118 G HN 0.796 nan 8.290 nan 0.000 0.537 119 L N 0.894 122.121 121.223 0.006 0.000 2.326 119 L HA 0.318 4.658 4.340 0.000 0.000 0.278 119 L C 0.781 177.658 176.870 0.012 0.000 1.092 119 L CA -0.669 54.179 54.840 0.013 0.000 0.810 119 L CB 0.824 42.893 42.059 0.017 0.000 1.153 119 L HN 0.184 nan 8.230 nan 0.000 0.439 120 N N 1.926 120.634 118.700 0.014 0.000 2.479 120 N HA -0.030 4.710 4.740 0.000 0.000 0.257 120 N C 0.893 176.413 175.510 0.016 0.000 1.232 120 N CA -0.124 52.932 53.050 0.010 0.000 0.920 120 N CB 1.048 39.539 38.487 0.006 0.000 1.105 120 N HN 0.515 nan 8.380 nan 0.000 0.444 121 K N 1.641 122.047 120.400 0.011 0.000 2.059 121 K HA -0.263 4.057 4.320 0.000 0.000 0.212 121 K C 1.614 178.228 176.600 0.024 0.000 1.050 121 K CA 1.485 57.781 56.287 0.014 0.000 0.927 121 K CB 0.036 32.541 32.500 0.007 0.000 0.714 121 K HN 0.670 nan 8.250 nan 0.000 0.447 122 E N 0.763 120.973 120.200 0.017 0.000 2.204 122 E HA -0.235 4.115 4.350 0.000 0.000 0.195 122 E C 1.387 178.027 176.600 0.066 0.000 0.990 122 E CA 1.422 57.834 56.400 0.020 0.000 0.821 122 E CB -0.245 29.444 29.700 -0.019 0.000 0.750 122 E HN 0.522 nan 8.360 nan 0.000 0.477 123 E N 0.821 121.064 120.200 0.072 0.000 2.072 123 E HA -0.094 4.256 4.350 0.000 0.000 0.191 123 E C 2.362 179.038 176.600 0.127 0.000 0.985 123 E CA 1.339 57.817 56.400 0.129 0.000 0.801 123 E CB 0.015 29.767 29.700 0.087 0.000 0.750 123 E HN 0.113 nan 8.360 nan 0.000 0.452 124 V N 1.090 121.047 119.914 0.073 0.000 2.295 124 V HA -0.237 3.883 4.120 0.000 0.000 0.246 124 V C 2.377 178.507 176.094 0.060 0.000 1.049 124 V CA 1.351 63.681 62.300 0.049 0.000 1.024 124 V CB -0.448 31.391 31.823 0.027 0.000 0.648 124 V HN 0.123 nan 8.190 nan 0.000 0.447 125 V N -0.580 119.379 119.914 0.075 0.000 2.295 125 V HA -0.270 3.850 4.120 0.000 0.000 0.246 125 V C 2.235 178.414 176.094 0.141 0.000 1.049 125 V CA 2.388 64.737 62.300 0.082 0.000 1.024 125 V CB -0.828 31.035 31.823 0.067 0.000 0.648 125 V HN 0.521 nan 8.190 nan 0.000 0.447 126 F N 0.564 120.509 119.950 -0.009 0.000 2.091 126 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 126 F C 2.082 177.877 175.800 -0.009 0.000 1.103 126 F CA 1.535 59.530 58.000 -0.008 0.000 1.228 126 F CB -0.612 38.384 39.000 -0.007 0.000 0.984 126 F HN 0.033 nan 8.300 nan 0.000 0.477 127 L N -0.173 121.025 121.223 -0.040 0.000 2.042 127 L HA -0.240 4.100 4.340 0.000 0.000 0.210 127 L C 2.397 179.202 176.870 -0.108 0.000 1.076 127 L CA 1.837 56.593 54.840 -0.140 0.000 0.749 127 L CB -0.806 41.217 42.059 -0.060 0.000 0.893 127 L HN 0.153 nan 8.230 nan 0.000 0.432 128 E N -0.166 120.008 120.200 -0.044 0.000 2.085 128 E HA -0.215 4.135 4.350 0.000 0.000 0.194 128 E C 2.192 178.765 176.600 -0.044 0.000 0.994 128 E CA 0.989 57.368 56.400 -0.035 0.000 0.801 128 E CB 0.038 29.732 29.700 -0.010 0.000 0.743 128 E HN 0.288 nan 8.360 nan 0.000 0.453 129 K N 0.573 120.955 120.400 -0.030 0.000 2.097 129 K HA -0.083 4.237 4.320 0.000 0.000 0.205 129 K C 2.138 178.691 176.600 -0.078 0.000 1.050 129 K CA 0.862 57.136 56.287 -0.022 0.000 0.938 129 K CB -0.313 32.216 32.500 0.048 0.000 0.718 129 K HN 0.224 nan 8.250 nan 0.000 0.442 130 I N 0.987 121.452 120.570 -0.175 0.000 2.142 130 I HA -0.278 3.892 4.170 0.000 0.000 0.240 130 I C 2.312 178.354 176.117 -0.124 0.000 1.078 130 I CA 1.060 62.236 61.300 -0.205 0.000 1.343 130 I CB -0.309 37.482 38.000 -0.349 0.000 1.046 130 I HN 0.007 nan 8.210 nan 0.000 0.405 131 L N 0.352 121.510 121.223 -0.109 0.000 2.042 131 L HA -0.250 4.090 4.340 0.000 0.000 0.210 131 L C 2.644 179.480 176.870 -0.056 0.000 1.076 131 L CA 1.381 56.176 54.840 -0.075 0.000 0.749 131 L CB -0.616 41.404 42.059 -0.066 0.000 0.893 131 L HN 0.201 nan 8.230 nan 0.000 0.432 132 K N 0.025 120.394 120.400 -0.052 0.000 2.044 132 K HA -0.155 4.165 4.320 0.000 0.000 0.210 132 K C 1.250 177.830 176.600 -0.033 0.000 1.049 132 K CA 1.123 57.387 56.287 -0.038 0.000 0.927 132 K CB 0.058 32.541 32.500 -0.030 0.000 0.713 132 K HN 0.228 nan 8.250 nan 0.000 0.443 136 E N 1.603 121.792 120.200 -0.017 0.000 2.047 136 E HA 0.014 4.364 4.350 0.000 0.000 0.191 136 E C 0.989 177.583 176.600 -0.010 0.000 0.987 136 E CA 1.117 57.510 56.400 -0.013 0.000 0.799 136 E CB 0.122 29.815 29.700 -0.012 0.000 0.752 136 E HN 0.321 nan 8.360 nan 0.000 0.449 137 S N 0.000 115.693 115.700 -0.012 0.000 2.498 137 S HA 0.000 4.470 4.470 0.000 0.000 0.327 137 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 137 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517