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 2wiz_1_A DATA FIRST_RESID 6 DATA SEQUENCE TRFERDLLVE LWKAGFAAIR VAGSGVSPFP CPDIVAGNGR TYLAIEVKMR DATA SEQUENCE KELPLYLSAD EVEQLVTFAR GFGAEAYVAL KLPRKKWRFF PVQMLERTEK DATA SEQUENCE NFKIDESVYP LGLEIAEVAG KFFQE 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.629 174.700 -0.118 0.000 1.109 6 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 6 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 7 R N -0.252 120.043 120.500 -0.341 0.000 2.148 7 R HA 0.170 4.509 4.340 -0.002 0.000 0.227 7 R C 1.355 177.414 176.300 -0.402 0.000 1.103 7 R CA 1.954 57.755 56.100 -0.499 0.000 0.983 7 R CB -0.258 29.529 30.300 -0.856 0.000 0.874 7 R HN 0.519 nan 8.270 nan 0.000 0.451 8 F N -0.414 119.640 119.950 0.173 0.000 2.559 8 F HA 0.253 4.779 4.527 -0.002 0.000 0.286 8 F C 2.028 177.989 175.800 0.269 0.000 1.108 8 F CA -0.245 57.947 58.000 0.321 0.000 1.436 8 F CB -0.038 39.239 39.000 0.461 0.000 1.130 8 F HN -0.037 nan 8.300 nan 0.000 0.584 9 E N 0.839 121.208 120.200 0.282 0.000 2.097 9 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 9 E C 2.301 178.949 176.600 0.079 0.000 1.000 9 E CA 1.063 57.529 56.400 0.110 0.000 0.804 9 E CB -0.063 29.676 29.700 0.066 0.000 0.740 9 E HN 0.242 nan 8.360 nan 0.000 0.454 10 R N 0.948 121.497 120.500 0.082 0.000 2.088 10 R HA -0.154 4.185 4.340 -0.002 0.000 0.232 10 R C 2.109 178.480 176.300 0.118 0.000 1.136 10 R CA 1.322 57.463 56.100 0.069 0.000 0.926 10 R CB -1.046 29.271 30.300 0.027 0.000 0.837 10 R HN 0.353 nan 8.270 nan 0.000 0.429 11 D N 0.953 121.471 120.400 0.196 0.000 2.182 11 D HA -0.210 4.428 4.640 -0.002 0.000 0.193 11 D C 2.049 178.493 176.300 0.239 0.000 0.999 11 D CA 1.803 55.976 54.000 0.288 0.000 0.850 11 D CB -0.194 40.914 40.800 0.512 0.000 0.994 11 D HN 0.041 nan 8.370 nan 0.000 0.450 12 L N 1.206 122.539 121.223 0.183 0.000 1.991 12 L HA -0.229 4.110 4.340 -0.002 0.000 0.221 12 L C 2.573 179.369 176.870 -0.123 0.000 1.079 12 L CA 1.802 56.458 54.840 -0.307 0.000 0.778 12 L CB -1.183 40.263 42.059 -1.022 0.000 0.893 12 L HN 0.240 nan 8.230 nan 0.000 0.437 13 L N -0.713 120.484 121.223 -0.043 0.000 2.030 13 L HA -0.309 4.030 4.340 -0.002 0.000 0.222 13 L C 2.615 179.621 176.870 0.227 0.000 1.082 13 L CA 2.530 57.420 54.840 0.084 0.000 0.785 13 L CB -1.044 41.090 42.059 0.125 0.000 0.895 13 L HN 0.325 nan 8.230 nan 0.000 0.439 14 V N -0.098 119.931 119.914 0.191 0.000 2.287 14 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 14 V C 2.616 178.831 176.094 0.201 0.000 1.053 14 V CA 1.812 64.239 62.300 0.212 0.000 1.027 14 V CB -0.547 31.360 31.823 0.139 0.000 0.646 14 V HN 0.432 nan 8.190 nan 0.000 0.447 15 E N -0.030 120.251 120.200 0.136 0.000 2.130 15 E HA -0.232 4.117 4.350 -0.002 0.000 0.196 15 E C 2.153 178.790 176.600 0.062 0.000 0.998 15 E CA 1.383 57.847 56.400 0.107 0.000 0.806 15 E CB -0.403 29.360 29.700 0.105 0.000 0.738 15 E HN 0.545 nan 8.360 nan 0.000 0.459 16 L N -1.240 119.992 121.223 0.015 0.000 2.005 16 L HA -0.162 4.176 4.340 -0.002 0.000 0.207 16 L C 2.464 179.345 176.870 0.019 0.000 1.072 16 L CA 1.302 56.097 54.840 -0.074 0.000 0.744 16 L CB -0.515 41.422 42.059 -0.203 0.000 0.895 16 L HN 0.189 nan 8.230 nan 0.000 0.433 17 W N 0.723 122.046 121.300 0.039 0.000 2.335 17 W HA -0.188 4.470 4.660 -0.002 0.000 0.311 17 W C 2.609 179.149 176.519 0.036 0.000 1.213 17 W CA 1.076 58.447 57.345 0.044 0.000 1.274 17 W CB -0.197 29.279 29.460 0.026 0.000 1.148 17 W HN -0.022 nan 8.180 nan 0.000 0.498 18 K N -0.297 120.259 120.400 0.261 0.000 2.211 18 K HA -0.117 4.202 4.320 -0.002 0.000 0.204 18 K C 1.722 178.386 176.600 0.107 0.000 1.047 18 K CA 1.298 57.680 56.287 0.158 0.000 0.935 18 K CB -0.475 32.101 32.500 0.126 0.000 0.728 18 K HN 0.138 nan 8.250 nan 0.000 0.452 19 A N 0.395 123.273 122.820 0.097 0.000 2.337 19 A HA 0.307 4.626 4.320 -0.002 0.000 0.227 19 A C 1.209 178.823 177.584 0.050 0.000 1.259 19 A CA 0.537 52.619 52.037 0.074 0.000 0.870 19 A CB -0.183 18.859 19.000 0.069 0.000 0.927 19 A HN 0.376 nan 8.150 nan 0.000 0.497 20 G N -1.625 107.185 108.800 0.017 0.000 2.148 20 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.254 20 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.254 20 G C -0.048 174.680 174.900 -0.287 0.000 0.981 20 G CA 0.312 45.353 45.100 -0.099 0.000 0.670 20 G HN 0.355 nan 8.290 nan 0.000 0.528 21 F N 1.078 120.835 119.950 -0.321 0.000 2.385 21 F HA 0.642 5.167 4.527 -0.002 0.000 0.336 21 F C 0.799 176.068 175.800 -0.885 0.000 1.100 21 F CA -0.016 57.691 58.000 -0.487 0.000 1.116 21 F CB 1.758 40.490 39.000 -0.446 0.000 1.166 21 F HN 0.251 nan 8.300 nan 0.000 0.511 22 A N 3.334 125.752 122.820 -0.670 0.000 2.366 22 A HA 0.727 5.045 4.320 -0.002 0.000 0.322 22 A C -0.376 176.800 177.584 -0.680 0.000 1.397 22 A CA -0.262 51.112 52.037 -1.105 0.000 0.984 22 A CB -0.554 18.153 19.000 -0.489 0.000 1.149 22 A HN 0.807 nan 8.150 nan 0.000 0.540 23 A N 2.467 124.748 122.820 -0.899 0.000 2.311 23 A HA 0.895 5.214 4.320 -0.002 0.000 0.334 23 A C -0.397 177.251 177.584 0.108 0.000 1.139 23 A CA -0.510 51.368 52.037 -0.265 0.000 0.830 23 A CB 0.606 19.449 19.000 -0.262 0.000 1.234 23 A HN 1.676 nan 8.150 nan 0.000 0.483 24 I N -2.513 118.105 120.570 0.081 0.000 2.827 24 I HA 0.625 4.793 4.170 -0.002 0.000 0.298 24 I C -0.549 175.597 176.117 0.048 0.000 1.235 24 I CA -0.775 60.598 61.300 0.122 0.000 1.021 24 I CB 2.036 40.103 38.000 0.113 0.000 1.259 24 I HN 0.557 nan 8.210 nan 0.000 0.427 25 R N 2.917 123.448 120.500 0.051 0.000 2.234 25 R HA 0.603 4.941 4.340 -0.002 0.000 0.324 25 R C -0.922 175.374 176.300 -0.006 0.000 1.054 25 R CA -0.734 55.373 56.100 0.011 0.000 0.912 25 R CB 1.254 31.566 30.300 0.020 0.000 1.030 25 R HN 0.633 nan 8.270 nan 0.000 0.455 26 V N 4.025 123.914 119.914 -0.043 0.000 2.493 26 V HA -0.027 4.092 4.120 -0.002 0.000 0.292 26 V C 0.681 176.758 176.094 -0.029 0.000 1.016 26 V CA -0.063 62.202 62.300 -0.058 0.000 1.097 26 V CB 0.756 32.504 31.823 -0.125 0.000 0.947 26 V HN 0.878 nan 8.190 nan 0.000 0.479 27 A N 5.434 128.249 122.820 -0.008 0.000 2.513 27 A HA 0.469 4.787 4.320 -0.002 0.000 0.274 27 A C 1.212 178.801 177.584 0.008 0.000 1.115 27 A CA 0.576 52.618 52.037 0.007 0.000 0.792 27 A CB -1.029 17.983 19.000 0.020 0.000 1.053 27 A HN 2.222 nan 8.150 nan 0.000 0.515 28 G N 2.898 111.700 108.800 0.005 0.000 3.144 28 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.247 28 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.247 28 G C 0.612 175.507 174.900 -0.008 0.000 0.899 28 G CA 0.049 45.151 45.100 0.005 0.000 0.822 28 G HN 1.285 nan 8.290 nan 0.000 0.362 29 S N 0.770 116.459 115.700 -0.017 0.000 2.520 29 S HA 0.132 4.600 4.470 -0.002 0.000 0.249 29 S C 2.055 176.636 174.600 -0.030 0.000 0.983 29 S CA 1.855 60.033 58.200 -0.036 0.000 0.958 29 S CB 0.109 63.294 63.200 -0.025 0.000 0.750 29 S HN 1.991 nan 8.310 nan 0.000 0.527 30 G N -0.220 108.575 108.800 -0.008 0.000 3.668 30 G HA2 0.061 4.020 3.960 -0.002 0.000 0.185 30 G HA3 0.061 4.020 3.960 -0.002 0.000 0.185 30 G C 0.957 175.866 174.900 0.015 0.000 1.159 30 G CA 0.220 45.322 45.100 0.003 0.000 0.875 30 G HN 0.425 nan 8.290 nan 0.000 0.689 31 V N -0.414 119.510 119.914 0.017 0.000 2.568 31 V HA 0.061 4.180 4.120 -0.002 0.000 0.253 31 V C 1.528 177.643 176.094 0.035 0.000 1.072 31 V CA 1.550 63.862 62.300 0.020 0.000 1.084 31 V CB -0.610 31.224 31.823 0.020 0.000 0.676 31 V HN 0.251 nan 8.190 nan 0.000 0.469 32 S N 1.489 117.234 115.700 0.075 0.000 2.572 32 S HA 0.276 4.744 4.470 -0.002 0.000 0.279 32 S C -1.817 172.820 174.600 0.062 0.000 1.341 32 S CA -0.588 57.707 58.200 0.158 0.000 1.043 32 S CB 0.805 64.183 63.200 0.297 0.000 0.887 32 S HN 0.481 nan 8.310 nan 0.000 0.516 33 P HA 0.280 nan 4.420 nan 0.000 0.246 33 P C -1.027 175.687 177.300 -0.976 0.000 1.686 33 P CA 0.353 63.132 63.100 -0.534 0.000 0.867 33 P CB -0.523 30.777 31.700 -0.665 0.000 1.733 34 F N -1.536 118.432 119.950 0.030 0.000 2.711 34 F HA 0.458 4.984 4.527 -0.002 0.000 0.313 34 F C -2.428 173.392 175.800 0.034 0.000 1.141 34 F CA -2.941 55.089 58.000 0.049 0.000 0.941 34 F CB 0.073 39.121 39.000 0.080 0.000 1.349 34 F HN -0.349 nan 8.300 nan 0.000 0.464 35 P HA 0.303 nan 4.420 nan 0.000 0.271 35 P C -1.182 176.141 177.300 0.039 0.000 1.220 35 P CA -0.049 63.139 63.100 0.147 0.000 0.768 35 P CB 0.456 32.271 31.700 0.192 0.000 0.848 36 C N 4.868 124.098 119.300 -0.117 0.000 2.888 36 C HA 0.583 5.042 4.460 -0.002 0.000 0.308 36 C C -2.362 172.407 174.990 -0.369 0.000 1.213 36 C CA -1.268 57.531 59.018 -0.365 0.000 1.461 36 C CB 2.114 29.735 27.740 -0.199 0.000 1.934 36 C HN 0.484 nan 8.230 nan 0.000 0.474 37 P HA 0.356 nan 4.420 nan 0.000 0.280 37 P C -0.086 177.091 177.300 -0.206 0.000 1.272 37 P CA -0.130 62.777 63.100 -0.321 0.000 0.819 37 P CB 0.822 32.301 31.700 -0.368 0.000 1.122 38 D N -0.523 119.802 120.400 -0.125 0.000 2.162 38 D HA 0.088 4.727 4.640 -0.002 0.000 0.203 38 D C 0.673 176.918 176.300 -0.091 0.000 0.967 38 D CA 1.419 55.368 54.000 -0.085 0.000 0.840 38 D CB 0.176 40.947 40.800 -0.047 0.000 0.972 38 D HN 0.281 nan 8.370 nan 0.000 0.482 39 I N 0.077 120.584 120.570 -0.106 0.000 2.769 39 I HA 0.228 4.397 4.170 -0.002 0.000 0.298 39 I C -1.171 174.889 176.117 -0.095 0.000 1.128 39 I CA -0.832 60.413 61.300 -0.093 0.000 1.031 39 I CB 3.385 41.328 38.000 -0.096 0.000 1.235 39 I HN -0.420 nan 8.210 nan 0.000 0.423 40 V N 4.275 124.140 119.914 -0.081 0.000 2.483 40 V HA 0.787 4.905 4.120 -0.002 0.000 0.297 40 V C -0.367 175.708 176.094 -0.033 0.000 1.027 40 V CA -0.391 61.871 62.300 -0.062 0.000 0.855 40 V CB 1.651 33.403 31.823 -0.118 0.000 0.995 40 V HN 0.804 nan 8.190 nan 0.000 0.424 41 A N 3.564 126.373 122.820 -0.017 0.000 2.393 41 A HA 0.985 5.304 4.320 -0.002 0.000 0.306 41 A C -0.072 177.593 177.584 0.134 0.000 1.050 41 A CA -0.073 51.950 52.037 -0.024 0.000 0.724 41 A CB 1.952 20.823 19.000 -0.214 0.000 1.248 41 A HN 1.094 nan 8.150 nan 0.000 0.424 42 G N 0.125 108.992 108.800 0.112 0.000 2.630 42 G HA2 0.559 4.518 3.960 -0.002 0.000 0.296 42 G HA3 0.559 4.518 3.960 -0.002 0.000 0.296 42 G C -0.414 174.299 174.900 -0.312 0.000 1.285 42 G CA -0.127 44.913 45.100 -0.099 0.000 0.958 42 G HN 1.256 nan 8.290 nan 0.000 0.479 43 N N -1.864 116.419 118.700 -0.694 0.000 2.127 43 N HA 0.243 4.982 4.740 -0.002 0.000 0.229 43 N C 1.058 176.195 175.510 -0.622 0.000 1.374 43 N CA 0.927 53.511 53.050 -0.775 0.000 0.763 43 N CB 0.397 38.030 38.487 -1.422 0.000 1.269 43 N HN 1.796 nan 8.380 nan 0.000 0.516 44 G N 1.955 110.414 108.800 -0.568 0.000 2.308 44 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.221 44 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.221 44 G C 0.998 175.661 174.900 -0.395 0.000 1.032 44 G CA 0.434 45.319 45.100 -0.359 0.000 0.623 44 G HN 0.668 nan 8.290 nan 0.000 0.506 45 R N -0.804 119.304 120.500 -0.653 0.000 2.492 45 R HA 0.333 4.672 4.340 -0.002 0.000 0.219 45 R C 0.027 175.980 176.300 -0.577 0.000 0.886 45 R CA 0.910 56.550 56.100 -0.766 0.000 1.003 45 R CB 0.423 29.793 30.300 -1.550 0.000 1.345 45 R HN 0.298 nan 8.270 nan 0.000 0.631 46 T N 1.174 115.355 114.554 -0.622 0.000 2.841 46 T HA 0.527 4.876 4.350 -0.002 0.000 0.283 46 T C -1.666 172.838 174.700 -0.326 0.000 1.000 46 T CA -0.328 61.627 62.100 -0.241 0.000 0.977 46 T CB 1.405 70.255 68.868 -0.029 0.000 0.979 46 T HN 0.040 nan 8.240 nan 0.000 0.446 47 Y N 1.963 122.365 120.300 0.170 0.000 2.391 47 Y HA 0.617 5.166 4.550 -0.002 0.000 0.341 47 Y C -0.315 175.703 175.900 0.197 0.000 0.965 47 Y CA -1.195 57.028 58.100 0.204 0.000 1.067 47 Y CB 1.462 40.045 38.460 0.206 0.000 1.199 47 Y HN 0.350 nan 8.280 nan 0.000 0.450 48 L N 3.365 124.747 121.223 0.264 0.000 2.356 48 L HA 0.802 5.141 4.340 -0.002 0.000 0.277 48 L C -0.405 176.574 176.870 0.181 0.000 0.996 48 L CA -1.173 53.773 54.840 0.177 0.000 0.822 48 L CB 1.881 43.901 42.059 -0.066 0.000 1.256 48 L HN 0.732 nan 8.230 nan 0.000 0.413 49 A N 5.671 128.634 122.820 0.238 0.000 2.260 49 A HA 0.753 5.072 4.320 -0.002 0.000 0.312 49 A C -0.443 177.225 177.584 0.141 0.000 1.321 49 A CA -0.280 51.872 52.037 0.192 0.000 0.928 49 A CB 0.077 19.269 19.000 0.319 0.000 1.158 49 A HN 0.679 nan 8.150 nan 0.000 0.542 50 I N 2.263 122.860 120.570 0.045 0.000 2.389 50 I HA 0.290 4.459 4.170 -0.002 0.000 0.288 50 I C -0.229 175.869 176.117 -0.033 0.000 0.999 50 I CA -0.497 60.820 61.300 0.029 0.000 1.129 50 I CB 1.857 39.843 38.000 -0.022 0.000 1.288 50 I HN 0.528 nan 8.210 nan 0.000 0.444 51 E N 5.740 125.932 120.200 -0.013 0.000 2.146 51 E HA 0.335 4.684 4.350 -0.002 0.000 0.282 51 E C -0.961 175.624 176.600 -0.026 0.000 0.989 51 E CA -0.470 55.917 56.400 -0.022 0.000 0.799 51 E CB 2.327 32.027 29.700 -0.000 0.000 1.088 51 E HN 0.245 nan 8.360 nan 0.000 0.397 52 V N 5.053 124.956 119.914 -0.017 0.000 2.370 52 V HA 0.316 4.435 4.120 -0.002 0.000 0.279 52 V C 0.213 176.384 176.094 0.128 0.000 1.029 52 V CA -0.534 61.780 62.300 0.024 0.000 0.870 52 V CB 1.122 32.935 31.823 -0.017 0.000 0.984 52 V HN 0.367 nan 8.190 nan 0.000 0.451 53 K N 4.857 125.377 120.400 0.201 0.000 2.422 53 K HA 0.725 5.044 4.320 -0.002 0.000 0.251 53 K C -0.916 175.769 176.600 0.142 0.000 0.933 53 K CA -0.872 55.507 56.287 0.154 0.000 0.798 53 K CB 2.467 35.013 32.500 0.076 0.000 1.238 53 K HN 0.716 nan 8.250 nan 0.000 0.428 54 M N 2.258 121.891 119.600 0.055 0.000 2.151 54 M HA 0.462 4.940 4.480 -0.002 0.000 0.290 54 M C -1.345 174.897 176.300 -0.097 0.000 0.965 54 M CA -0.208 55.017 55.300 -0.125 0.000 0.930 54 M CB 1.337 33.804 32.600 -0.221 0.000 1.560 54 M HN 0.301 nan 8.290 nan 0.000 0.438 55 R N 2.827 123.240 120.500 -0.146 0.000 2.828 55 R HA 0.488 4.827 4.340 -0.002 0.000 0.264 55 R C 0.151 176.361 176.300 -0.151 0.000 1.022 55 R CA -0.668 55.365 56.100 -0.113 0.000 1.021 55 R CB 1.363 31.605 30.300 -0.097 0.000 1.163 55 R HN 0.926 nan 8.270 nan 0.000 0.494 56 K N 0.479 120.814 120.400 -0.108 0.000 2.361 56 K HA -0.028 4.290 4.320 -0.002 0.000 0.196 56 K C -0.468 176.058 176.600 -0.122 0.000 1.039 56 K CA 0.887 57.109 56.287 -0.109 0.000 1.001 56 K CB 0.546 33.007 32.500 -0.066 0.000 0.795 56 K HN 0.704 nan 8.250 nan 0.000 0.495 57 E N -0.699 119.426 120.200 -0.125 0.000 2.401 57 E HA 0.112 4.460 4.350 -0.002 0.000 0.283 57 E C -1.109 175.413 176.600 -0.129 0.000 1.053 57 E CA -0.762 55.556 56.400 -0.138 0.000 0.842 57 E CB 0.330 29.975 29.700 -0.092 0.000 1.222 57 E HN -0.114 nan 8.360 nan 0.000 0.429 58 L N 1.644 122.764 121.223 -0.173 0.000 2.492 58 L HA 0.267 4.605 4.340 -0.002 0.000 0.280 58 L C -1.840 175.001 176.870 -0.048 0.000 1.240 58 L CA -1.186 53.569 54.840 -0.141 0.000 0.831 58 L CB -0.361 41.594 42.059 -0.174 0.000 1.100 58 L HN 0.530 nan 8.230 nan 0.000 0.505 59 P HA 0.328 nan 4.420 nan 0.000 0.279 59 P C -1.272 176.027 177.300 -0.003 0.000 1.276 59 P CA -0.640 62.421 63.100 -0.065 0.000 0.801 59 P CB 0.836 32.440 31.700 -0.160 0.000 1.127 60 L N 0.977 122.143 121.223 -0.096 0.000 2.319 60 L HA 0.455 4.794 4.340 -0.002 0.000 0.281 60 L C -1.441 175.419 176.870 -0.016 0.000 1.005 60 L CA -0.512 54.327 54.840 -0.001 0.000 0.828 60 L CB 0.202 42.218 42.059 -0.072 0.000 1.227 60 L HN 0.217 nan 8.230 nan 0.000 0.415 61 Y N 5.118 125.404 120.300 -0.023 0.000 2.320 61 Y HA 0.640 5.189 4.550 -0.002 0.000 0.324 61 Y C -0.491 175.422 175.900 0.021 0.000 1.190 61 Y CA -0.737 57.365 58.100 0.002 0.000 1.215 61 Y CB 1.459 39.916 38.460 -0.005 0.000 1.221 61 Y HN 0.431 nan 8.280 nan 0.000 0.486 62 L N 2.149 123.486 121.223 0.190 0.000 2.410 62 L HA 0.378 4.716 4.340 -0.002 0.000 0.270 62 L C -0.301 176.678 176.870 0.182 0.000 0.983 62 L CA -0.729 54.208 54.840 0.162 0.000 0.822 62 L CB 2.132 44.276 42.059 0.142 0.000 1.285 62 L HN 0.641 nan 8.230 nan 0.000 0.409 63 S N 1.083 116.862 115.700 0.133 0.000 2.537 63 S HA 0.298 4.766 4.470 -0.002 0.000 0.286 63 S C 1.384 176.079 174.600 0.159 0.000 1.299 63 S CA -0.084 58.181 58.200 0.108 0.000 1.067 63 S CB 1.236 64.478 63.200 0.071 0.000 0.864 63 S HN 0.800 nan 8.310 nan 0.000 0.494 64 A N 2.463 125.358 122.820 0.124 0.000 2.032 64 A HA -0.185 4.134 4.320 -0.002 0.000 0.221 64 A C 1.927 179.618 177.584 0.178 0.000 1.165 64 A CA 1.776 53.931 52.037 0.197 0.000 0.645 64 A CB -0.828 18.184 19.000 0.020 0.000 0.807 64 A HN 0.961 nan 8.150 nan 0.000 0.453 65 D N -0.401 120.064 120.400 0.107 0.000 2.106 65 D HA -0.213 4.425 4.640 -0.002 0.000 0.194 65 D C 1.834 178.189 176.300 0.092 0.000 0.988 65 D CA 1.581 55.632 54.000 0.085 0.000 0.845 65 D CB -0.480 40.355 40.800 0.058 0.000 0.990 65 D HN 0.582 nan 8.370 nan 0.000 0.448 66 E N -0.442 119.808 120.200 0.084 0.000 2.233 66 E HA -0.237 4.112 4.350 -0.002 0.000 0.210 66 E C 2.132 178.776 176.600 0.073 0.000 1.046 66 E CA 1.596 58.039 56.400 0.071 0.000 0.844 66 E CB 0.082 29.825 29.700 0.073 0.000 0.741 66 E HN 0.160 nan 8.360 nan 0.000 0.465 67 V N 0.544 120.522 119.914 0.106 0.000 2.273 67 V HA -0.196 3.922 4.120 -0.002 0.000 0.242 67 V C 2.071 178.203 176.094 0.064 0.000 1.035 67 V CA 2.012 64.352 62.300 0.067 0.000 1.013 67 V CB -0.563 31.305 31.823 0.074 0.000 0.652 67 V HN 0.268 nan 8.190 nan 0.000 0.452 68 E N -0.047 120.215 120.200 0.103 0.000 2.070 68 E HA -0.303 4.046 4.350 -0.002 0.000 0.197 68 E C 2.320 178.975 176.600 0.091 0.000 1.004 68 E CA 1.508 57.963 56.400 0.092 0.000 0.805 68 E CB -0.260 29.499 29.700 0.099 0.000 0.744 68 E HN 0.574 nan 8.360 nan 0.000 0.451 69 Q N 0.247 120.100 119.800 0.088 0.000 2.118 69 Q HA -0.242 4.097 4.340 -0.002 0.000 0.211 69 Q C 2.379 178.447 176.000 0.114 0.000 0.998 69 Q CA 1.353 57.211 55.803 0.092 0.000 0.872 69 Q CB -0.399 28.377 28.738 0.063 0.000 0.925 69 Q HN 0.258 nan 8.270 nan 0.000 0.414 70 L N -0.126 121.151 121.223 0.089 0.000 2.007 70 L HA -0.112 4.227 4.340 -0.002 0.000 0.205 70 L C 2.360 179.327 176.870 0.161 0.000 1.073 70 L CA 1.223 56.127 54.840 0.107 0.000 0.744 70 L CB -0.716 41.376 42.059 0.054 0.000 0.898 70 L HN -0.051 nan 8.230 nan 0.000 0.435 71 V N -0.438 119.533 119.914 0.095 0.000 2.278 71 V HA -0.382 3.736 4.120 -0.002 0.000 0.251 71 V C 2.497 178.653 176.094 0.102 0.000 1.062 71 V CA 2.411 64.758 62.300 0.078 0.000 1.038 71 V CB -1.406 30.437 31.823 0.034 0.000 0.646 71 V HN 0.570 nan 8.190 nan 0.000 0.447 72 T N -0.125 114.497 114.554 0.113 0.000 2.635 72 T HA -0.250 4.098 4.350 -0.002 0.000 0.267 72 T C 1.617 176.403 174.700 0.143 0.000 1.040 72 T CA 2.323 64.491 62.100 0.113 0.000 1.156 72 T CB -0.430 68.511 68.868 0.121 0.000 0.863 72 T HN 0.499 nan 8.240 nan 0.000 0.430 73 F N 1.984 121.969 119.950 0.058 0.000 2.075 73 F HA -0.042 4.484 4.527 -0.002 0.000 0.297 73 F C 2.473 178.331 175.800 0.097 0.000 1.113 73 F CA 1.312 59.353 58.000 0.067 0.000 1.218 73 F CB -0.779 38.245 39.000 0.039 0.000 0.984 73 F HN 0.143 nan 8.300 nan 0.000 0.472 74 A N 0.654 123.624 122.820 0.251 0.000 1.883 74 A HA -0.274 4.044 4.320 -0.002 0.000 0.217 74 A C 2.181 179.791 177.584 0.044 0.000 1.186 74 A CA 2.098 54.233 52.037 0.164 0.000 0.624 74 A CB -0.955 18.168 19.000 0.206 0.000 0.822 74 A HN 0.483 nan 8.150 nan 0.000 0.444 75 R N 0.071 120.593 120.500 0.037 0.000 2.159 75 R HA -0.064 4.274 4.340 -0.002 0.000 0.237 75 R C 1.828 178.102 176.300 -0.043 0.000 1.131 75 R CA 2.080 58.182 56.100 0.004 0.000 0.982 75 R CB -0.943 29.367 30.300 0.015 0.000 0.868 75 R HN 0.390 nan 8.270 nan 0.000 0.453 76 G N -1.416 107.334 108.800 -0.083 0.000 2.608 76 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.210 76 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.210 76 G C 1.176 175.959 174.900 -0.194 0.000 1.139 76 G CA 0.136 45.161 45.100 -0.126 0.000 0.812 76 G HN 0.368 nan 8.290 nan 0.000 0.529 77 F N 1.511 121.175 119.950 -0.478 0.000 2.187 77 F HA 0.303 4.829 4.527 -0.002 0.000 0.295 77 F C 1.755 177.376 175.800 -0.297 0.000 1.091 77 F CA 1.531 59.239 58.000 -0.487 0.000 1.308 77 F CB 0.442 38.971 39.000 -0.786 0.000 1.030 77 F HN 0.264 nan 8.300 nan 0.000 0.487 78 G N 0.530 109.236 108.800 -0.157 0.000 2.337 78 G HA2 0.251 4.209 3.960 -0.002 0.000 0.134 78 G HA3 0.251 4.209 3.960 -0.002 0.000 0.134 78 G C -0.395 174.504 174.900 -0.000 0.000 1.052 78 G CA -0.229 44.754 45.100 -0.194 0.000 0.737 78 G HN 0.822 nan 8.290 nan 0.000 0.485 79 A N -0.427 122.510 122.820 0.195 0.000 2.469 79 A HA 0.885 5.204 4.320 -0.002 0.000 0.299 79 A C -0.193 177.537 177.584 0.243 0.000 1.098 79 A CA -0.676 51.552 52.037 0.319 0.000 0.737 79 A CB 1.222 20.494 19.000 0.453 0.000 1.312 79 A HN 0.335 nan 8.150 nan 0.000 0.414 80 E N 0.983 121.350 120.200 0.277 0.000 2.194 80 E HA 0.454 4.802 4.350 -0.002 0.000 0.284 80 E C -0.010 176.742 176.600 0.254 0.000 1.035 80 E CA -0.256 56.282 56.400 0.231 0.000 0.836 80 E CB 1.363 31.248 29.700 0.307 0.000 1.070 80 E HN 0.725 nan 8.360 nan 0.000 0.401 81 A N 4.231 127.121 122.820 0.117 0.000 2.404 81 A HA 0.308 4.626 4.320 -0.002 0.000 0.273 81 A C -1.172 176.419 177.584 0.011 0.000 1.144 81 A CA 0.081 52.182 52.037 0.107 0.000 0.806 81 A CB -0.048 18.986 19.000 0.058 0.000 1.080 81 A HN 0.589 nan 8.150 nan 0.000 0.509 82 Y N 0.768 121.115 120.300 0.080 0.000 2.570 82 Y HA 0.505 5.054 4.550 -0.002 0.000 0.345 82 Y C -0.070 175.852 175.900 0.036 0.000 1.014 82 Y CA -0.664 57.493 58.100 0.095 0.000 1.063 82 Y CB 2.469 41.043 38.460 0.189 0.000 1.272 82 Y HN 0.397 nan 8.280 nan 0.000 0.477 83 V N 2.686 122.739 119.914 0.231 0.000 2.384 83 V HA 0.671 4.790 4.120 -0.002 0.000 0.287 83 V C -0.438 175.703 176.094 0.078 0.000 1.020 83 V CA -0.837 61.532 62.300 0.115 0.000 0.850 83 V CB 1.162 33.030 31.823 0.076 0.000 0.987 83 V HN 0.819 nan 8.190 nan 0.000 0.436 84 A N 5.818 128.543 122.820 -0.158 0.000 2.274 84 A HA 0.792 5.111 4.320 -0.002 0.000 0.309 84 A C -0.884 176.820 177.584 0.200 0.000 1.226 84 A CA -0.345 51.491 52.037 -0.334 0.000 0.853 84 A CB 0.693 19.142 19.000 -0.917 0.000 1.146 84 A HN 0.831 nan 8.150 nan 0.000 0.518 85 L N 2.556 123.998 121.223 0.366 0.000 2.343 85 L HA 0.672 5.010 4.340 -0.002 0.000 0.278 85 L C -0.460 176.462 176.870 0.087 0.000 0.996 85 L CA -0.653 54.350 54.840 0.271 0.000 0.831 85 L CB 1.535 43.700 42.059 0.177 0.000 1.232 85 L HN 0.518 nan 8.230 nan 0.000 0.413 86 K N 5.333 125.455 120.400 -0.464 0.000 2.264 86 K HA 0.571 4.889 4.320 -0.002 0.000 0.277 86 K C -1.400 174.847 176.600 -0.588 0.000 1.067 86 K CA -0.133 55.529 56.287 -1.042 0.000 0.900 86 K CB 0.370 31.494 32.500 -2.293 0.000 1.124 86 K HN 0.766 nan 8.250 nan 0.000 0.469 87 L N 6.588 127.587 121.223 -0.373 0.000 2.334 87 L HA 0.510 4.849 4.340 -0.002 0.000 0.275 87 L C -1.994 174.705 176.870 -0.285 0.000 1.036 87 L CA -2.613 52.041 54.840 -0.311 0.000 0.807 87 L CB 1.682 43.554 42.059 -0.312 0.000 1.231 87 L HN 0.557 nan 8.230 nan 0.000 0.438 88 P HA 0.042 nan 4.420 nan 0.000 0.265 88 P C -0.136 177.087 177.300 -0.129 0.000 1.193 88 P CA 0.111 63.096 63.100 -0.192 0.000 0.765 88 P CB 0.385 32.001 31.700 -0.140 0.000 0.823 89 R N -0.852 119.584 120.500 -0.107 0.000 3.946 89 R HA -0.183 4.156 4.340 -0.002 0.000 0.329 89 R C -0.077 176.198 176.300 -0.041 0.000 1.209 89 R CA 1.208 57.273 56.100 -0.058 0.000 0.909 89 R CB -0.848 29.430 30.300 -0.035 0.000 1.355 89 R HN 0.535 nan 8.270 nan 0.000 0.539 90 K N 1.249 121.611 120.400 -0.063 0.000 2.340 90 K HA 0.300 4.619 4.320 -0.002 0.000 0.244 90 K C 0.123 176.696 176.600 -0.045 0.000 0.973 90 K CA -0.862 55.421 56.287 -0.007 0.000 0.828 90 K CB 1.531 34.079 32.500 0.080 0.000 1.226 90 K HN 0.108 nan 8.250 nan 0.000 0.437 91 K N -0.298 120.113 120.400 0.019 0.000 2.120 91 K HA 0.204 4.523 4.320 -0.002 0.000 0.245 91 K C -0.493 176.138 176.600 0.052 0.000 1.024 91 K CA -0.524 55.790 56.287 0.045 0.000 0.906 91 K CB 0.343 32.907 32.500 0.107 0.000 1.051 91 K HN 0.337 nan 8.250 nan 0.000 0.491 92 W N 0.737 122.095 121.300 0.096 0.000 2.209 92 W HA 0.033 4.692 4.660 -0.002 0.000 0.344 92 W C 0.408 177.015 176.519 0.147 0.000 1.285 92 W CA -0.181 57.233 57.345 0.114 0.000 1.267 92 W CB 0.483 30.035 29.460 0.153 0.000 1.167 92 W HN 0.302 nan 8.180 nan 0.000 0.574 93 R N 2.864 123.629 120.500 0.441 0.000 2.575 93 R HA 0.390 4.729 4.340 -0.002 0.000 0.293 93 R C -1.550 174.894 176.300 0.240 0.000 0.983 93 R CA -1.271 54.990 56.100 0.268 0.000 0.887 93 R CB 1.060 31.461 30.300 0.169 0.000 1.184 93 R HN 0.367 nan 8.270 nan 0.000 0.445 94 F N 2.558 122.457 119.950 -0.084 0.000 2.420 94 F HA 0.484 5.010 4.527 -0.002 0.000 0.342 94 F C -0.093 175.673 175.800 -0.056 0.000 1.113 94 F CA -0.494 57.525 58.000 0.031 0.000 1.059 94 F CB 1.124 40.019 39.000 -0.176 0.000 1.128 94 F HN 0.317 nan 8.300 nan 0.000 0.475 95 F N 4.093 124.291 119.950 0.413 0.000 2.499 95 F HA 0.421 4.947 4.527 -0.002 0.000 0.333 95 F C -2.387 173.438 175.800 0.041 0.000 1.138 95 F CA -2.618 55.511 58.000 0.215 0.000 0.945 95 F CB 1.449 40.502 39.000 0.087 0.000 1.181 95 F HN 0.231 nan 8.300 nan 0.000 0.435 96 P HA -0.035 nan 4.420 nan 0.000 0.269 96 P C 1.051 178.228 177.300 -0.205 0.000 1.209 96 P CA -0.073 62.694 63.100 -0.555 0.000 0.776 96 P CB 0.825 32.266 31.700 -0.432 0.000 0.876 97 V N 0.595 120.376 119.914 -0.223 0.000 2.392 97 V HA -0.271 3.847 4.120 -0.002 0.000 0.249 97 V C 2.001 177.983 176.094 -0.185 0.000 1.059 97 V CA 1.632 63.820 62.300 -0.187 0.000 1.051 97 V CB -1.403 30.306 31.823 -0.189 0.000 0.658 97 V HN 0.470 nan 8.190 nan 0.000 0.455 98 Q N -0.132 119.581 119.800 -0.146 0.000 2.368 98 Q HA -0.208 4.130 4.340 -0.002 0.000 0.210 98 Q C 2.003 177.966 176.000 -0.062 0.000 0.982 98 Q CA 2.370 58.113 55.803 -0.100 0.000 0.884 98 Q CB -0.193 28.500 28.738 -0.076 0.000 0.933 98 Q HN 0.818 nan 8.270 nan 0.000 0.460 99 M N -0.351 119.225 119.600 -0.040 0.000 2.476 99 M HA 0.080 4.558 4.480 -0.002 0.000 0.262 99 M C 0.084 176.400 176.300 0.027 0.000 1.111 99 M CA 0.133 55.452 55.300 0.032 0.000 1.127 99 M CB 0.362 33.034 32.600 0.120 0.000 1.376 99 M HN -0.029 nan 8.290 nan 0.000 0.465 100 L N 2.858 124.052 121.223 -0.048 0.000 2.477 100 L HA 0.060 4.399 4.340 -0.002 0.000 0.272 100 L C 0.025 176.913 176.870 0.029 0.000 1.157 100 L CA 0.434 55.234 54.840 -0.068 0.000 0.889 100 L CB -0.074 41.851 42.059 -0.222 0.000 1.158 100 L HN 0.258 nan 8.230 nan 0.000 0.473 101 E N 3.604 123.846 120.200 0.070 0.000 2.331 101 E HA 0.220 4.569 4.350 -0.002 0.000 0.272 101 E C -0.213 176.518 176.600 0.219 0.000 1.036 101 E CA -0.527 55.943 56.400 0.116 0.000 0.864 101 E CB 1.569 31.295 29.700 0.043 0.000 1.035 101 E HN 0.389 nan 8.360 nan 0.000 0.408 102 R N 1.559 122.188 120.500 0.214 0.000 2.428 102 R HA 0.169 4.508 4.340 -0.002 0.000 0.294 102 R C 0.219 176.483 176.300 -0.059 0.000 1.000 102 R CA -0.156 55.983 56.100 0.064 0.000 0.960 102 R CB 1.364 31.630 30.300 -0.056 0.000 1.076 102 R HN 0.496 nan 8.270 nan 0.000 0.475 103 T N 0.400 114.878 114.554 -0.126 0.000 2.865 103 T HA 0.052 4.401 4.350 -0.002 0.000 0.302 103 T C 1.170 175.810 174.700 -0.101 0.000 1.078 103 T CA -0.210 61.844 62.100 -0.077 0.000 0.942 103 T CB 0.708 69.568 68.868 -0.014 0.000 1.387 103 T HN 0.717 nan 8.240 nan 0.000 0.557 104 E N 0.201 120.366 120.200 -0.057 0.000 2.086 104 E HA -0.149 4.199 4.350 -0.002 0.000 0.200 104 E C 1.024 177.563 176.600 -0.102 0.000 1.012 104 E CA 1.541 57.905 56.400 -0.061 0.000 0.812 104 E CB 0.006 29.686 29.700 -0.034 0.000 0.743 104 E HN 0.424 nan 8.360 nan 0.000 0.453 105 K N -0.825 119.498 120.400 -0.129 0.000 2.684 105 K HA 0.159 4.478 4.320 -0.002 0.000 0.189 105 K C -0.570 175.884 176.600 -0.243 0.000 1.154 105 K CA -0.202 55.981 56.287 -0.174 0.000 1.109 105 K CB 0.695 33.135 32.500 -0.100 0.000 0.826 105 K HN -0.062 nan 8.250 nan 0.000 0.501 106 N N -0.605 117.927 118.700 -0.280 0.000 3.201 106 N HA 0.529 5.267 4.740 -0.002 0.000 0.344 106 N C -0.844 174.333 175.510 -0.555 0.000 1.465 106 N CA -0.377 52.484 53.050 -0.315 0.000 0.731 106 N CB 0.603 39.064 38.487 -0.043 0.000 1.677 106 N HN -0.191 nan 8.380 nan 0.000 0.631 107 F N -0.102 119.854 119.950 0.010 0.000 2.712 107 F HA 0.616 5.143 4.527 -0.002 0.000 0.367 107 F C 0.001 175.736 175.800 -0.107 0.000 1.132 107 F CA -0.583 57.393 58.000 -0.039 0.000 1.066 107 F CB 1.289 40.269 39.000 -0.033 0.000 1.416 107 F HN 0.345 nan 8.300 nan 0.000 0.515 108 K N -0.050 120.391 120.400 0.068 0.000 2.610 108 K HA 0.657 4.975 4.320 -0.002 0.000 0.278 108 K C -2.145 174.358 176.600 -0.162 0.000 0.964 108 K CA -0.695 55.481 56.287 -0.185 0.000 0.859 108 K CB 1.810 34.041 32.500 -0.449 0.000 1.434 108 K HN 0.559 nan 8.250 nan 0.000 0.410 109 I N 2.815 123.247 120.570 -0.230 0.000 2.389 109 I HA 0.292 4.460 4.170 -0.002 0.000 0.288 109 I C -0.704 175.291 176.117 -0.204 0.000 0.999 109 I CA -0.598 60.556 61.300 -0.244 0.000 1.129 109 I CB 1.453 39.205 38.000 -0.414 0.000 1.288 109 I HN 0.823 nan 8.210 nan 0.000 0.444 110 D N 4.225 124.547 120.400 -0.131 0.000 2.723 110 D HA 0.224 4.862 4.640 -0.002 0.000 0.247 110 D C 0.455 176.749 176.300 -0.010 0.000 1.134 110 D CA -0.464 53.479 54.000 -0.095 0.000 1.099 110 D CB 0.527 41.269 40.800 -0.096 0.000 1.287 110 D HN 0.271 nan 8.370 nan 0.000 0.634 111 E N -0.519 119.681 120.200 0.000 0.000 2.347 111 E HA -0.062 4.287 4.350 -0.002 0.000 0.196 111 E C 1.840 178.488 176.600 0.080 0.000 1.008 111 E CA 1.173 57.602 56.400 0.048 0.000 0.852 111 E CB -0.137 29.577 29.700 0.023 0.000 0.783 111 E HN 0.457 nan 8.360 nan 0.000 0.505 112 S N -0.781 114.953 115.700 0.055 0.000 2.425 112 S HA -0.046 4.422 4.470 -0.002 0.000 0.225 112 S C 1.971 176.627 174.600 0.093 0.000 1.024 112 S CA 0.680 58.917 58.200 0.061 0.000 0.951 112 S CB -0.166 63.056 63.200 0.036 0.000 0.796 112 S HN 0.106 nan 8.310 nan 0.000 0.498 113 V N 0.182 120.159 119.914 0.105 0.000 2.426 113 V HA 0.040 4.159 4.120 -0.002 0.000 0.242 113 V C 2.149 178.436 176.094 0.322 0.000 1.036 113 V CA 1.128 63.526 62.300 0.162 0.000 1.044 113 V CB -1.296 30.577 31.823 0.083 0.000 0.688 113 V HN 0.461 nan 8.190 nan 0.000 0.462 114 Y N 2.604 122.994 120.300 0.150 0.000 2.096 114 Y HA -0.244 4.305 4.550 -0.002 0.000 0.276 114 Y C -0.112 175.999 175.900 0.352 0.000 1.209 114 Y CA 2.604 60.886 58.100 0.303 0.000 1.137 114 Y CB -1.764 36.767 38.460 0.119 0.000 0.956 114 Y HN 0.305 nan 8.280 nan 0.000 0.506 115 P HA -0.169 nan 4.420 nan 0.000 0.221 115 P C 1.132 178.404 177.300 -0.048 0.000 1.145 115 P CA 1.797 64.908 63.100 0.019 0.000 0.795 115 P CB -0.179 31.566 31.700 0.076 0.000 0.775 116 L N -2.656 118.578 121.223 0.019 0.000 2.607 116 L HA 0.252 4.591 4.340 -0.002 0.000 0.228 116 L C 1.423 178.170 176.870 -0.206 0.000 1.123 116 L CA -0.370 54.451 54.840 -0.032 0.000 0.890 116 L CB -0.857 41.231 42.059 0.050 0.000 1.103 116 L HN -0.071 nan 8.230 nan 0.000 0.468 117 G N 1.173 109.674 108.800 -0.498 0.000 2.630 117 G HA2 0.326 4.285 3.960 -0.002 0.000 0.236 117 G HA3 0.326 4.285 3.960 -0.002 0.000 0.236 117 G C -0.249 174.301 174.900 -0.583 0.000 1.248 117 G CA -0.343 43.966 45.100 -1.318 0.000 0.844 117 G HN 0.049 nan 8.290 nan 0.000 0.588 118 L N 0.532 121.500 121.223 -0.425 0.000 2.309 118 L HA 0.343 4.682 4.340 -0.002 0.000 0.282 118 L C 0.769 177.589 176.870 -0.083 0.000 1.036 118 L CA -0.871 53.868 54.840 -0.168 0.000 0.806 118 L CB 1.602 43.618 42.059 -0.072 0.000 1.220 118 L HN 0.856 nan 8.230 nan 0.000 0.429 119 E N 2.486 122.646 120.200 -0.066 0.000 2.409 119 E HA -0.020 4.328 4.350 -0.002 0.000 0.257 119 E C 0.900 177.432 176.600 -0.113 0.000 1.150 119 E CA -0.169 56.218 56.400 -0.021 0.000 0.942 119 E CB 1.128 30.818 29.700 -0.017 0.000 0.979 119 E HN 0.646 nan 8.360 nan 0.000 0.447 120 I N 1.698 122.172 120.570 -0.160 0.000 2.226 120 I HA -0.248 3.920 4.170 -0.002 0.000 0.245 120 I C 2.077 178.023 176.117 -0.286 0.000 1.100 120 I CA 1.787 62.823 61.300 -0.440 0.000 1.374 120 I CB -0.425 37.331 38.000 -0.407 0.000 1.057 120 I HN 0.814 nan 8.210 nan 0.000 0.413 121 A N 0.982 123.727 122.820 -0.125 0.000 1.859 121 A HA -0.316 4.003 4.320 -0.002 0.000 0.217 121 A C 2.014 179.569 177.584 -0.048 0.000 1.198 121 A CA 2.320 54.327 52.037 -0.051 0.000 0.629 121 A CB -1.030 17.963 19.000 -0.011 0.000 0.830 121 A HN 0.617 nan 8.150 nan 0.000 0.446 122 E N -0.403 119.765 120.200 -0.053 0.000 2.233 122 E HA -0.155 4.193 4.350 -0.002 0.000 0.199 122 E C 1.807 178.375 176.600 -0.053 0.000 1.004 122 E CA 1.263 57.643 56.400 -0.033 0.000 0.819 122 E CB -0.432 29.246 29.700 -0.038 0.000 0.738 122 E HN 0.440 nan 8.360 nan 0.000 0.478 123 V N 1.097 120.918 119.914 -0.154 0.000 2.323 123 V HA -0.223 3.896 4.120 -0.002 0.000 0.244 123 V C 2.294 178.328 176.094 -0.100 0.000 1.041 123 V CA 1.832 63.999 62.300 -0.221 0.000 1.025 123 V CB -0.620 30.821 31.823 -0.637 0.000 0.656 123 V HN 0.377 nan 8.190 nan 0.000 0.451 124 A N 0.328 123.125 122.820 -0.039 0.000 1.969 124 A HA 0.011 4.330 4.320 -0.002 0.000 0.218 124 A C 2.179 179.745 177.584 -0.030 0.000 1.169 124 A CA 1.631 53.709 52.037 0.068 0.000 0.635 124 A CB -0.818 18.276 19.000 0.156 0.000 0.810 124 A HN 0.558 nan 8.150 nan 0.000 0.445 125 G N -1.084 107.738 108.800 0.037 0.000 3.141 125 G HA2 0.037 3.996 3.960 -0.002 0.000 0.218 125 G HA3 0.037 3.996 3.960 -0.002 0.000 0.218 125 G C 1.217 176.169 174.900 0.086 0.000 1.170 125 G CA 0.538 45.719 45.100 0.136 0.000 0.769 125 G HN 0.499 nan 8.290 nan 0.000 0.546 126 K N 0.036 120.456 120.400 0.033 0.000 2.439 126 K HA 0.028 4.346 4.320 -0.002 0.000 0.197 126 K C 1.653 178.251 176.600 -0.003 0.000 1.041 126 K CA 0.090 56.398 56.287 0.034 0.000 0.970 126 K CB -0.178 32.356 32.500 0.058 0.000 0.773 126 K HN 0.309 nan 8.250 nan 0.000 0.479 127 F N 0.696 120.500 119.950 -0.243 0.000 2.186 127 F HA -0.055 4.471 4.527 -0.002 0.000 0.299 127 F C 0.362 175.950 175.800 -0.353 0.000 1.090 127 F CA 0.867 58.645 58.000 -0.369 0.000 1.307 127 F CB 0.110 38.741 39.000 -0.614 0.000 1.019 127 F HN -0.125 nan 8.300 nan 0.000 0.489 128 F N 2.063 122.063 119.950 0.083 0.000 2.733 128 F HA 0.316 4.842 4.527 -0.002 0.000 0.344 128 F C 0.219 175.986 175.800 -0.055 0.000 1.179 128 F CA -0.035 57.959 58.000 -0.010 0.000 1.316 128 F CB -0.656 38.386 39.000 0.069 0.000 1.577 128 F HN 0.062 nan 8.300 nan 0.000 0.591 129 Q N 0.766 120.555 119.800 -0.018 0.000 3.311 129 Q HA 0.101 4.440 4.340 -0.002 0.000 0.254 129 Q C -0.554 175.399 176.000 -0.078 0.000 0.716 129 Q CA -0.108 55.683 55.803 -0.020 0.000 0.965 129 Q CB 1.084 29.824 28.738 0.004 0.000 1.538 129 Q HN 0.455 nan 8.270 nan 0.000 0.372 130 E N 0.000 120.129 120.200 -0.118 0.000 2.725 130 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 130 E CA 0.000 56.328 56.400 -0.119 0.000 0.976 130 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440