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 2a6w_1_A DATA FIRST_RESID 8 DATA SEQUENCE LKWNKGYSLP NLLEVTDQQK ELSQWTLGDK VKLEEGRFVL TPGKNTKGSL DATA SEQUENCE WLKPEYSIKD AMTIEWTFRS FGFRGSTKGG LAFWLKQGNE GDSTELFGGS DATA SEQUENCE SKKFNGLMIL LRLDDKLGES VTAYLNDGTK DLDIESSPYF AScLFQYQDS DATA SEQUENCE MVPSTLRLTY NPLDNHLLKL QMDNRVcFQT RKVKFMXXSP FRIGTSAIND DATA SEQUENCE ASKESFEILK MKLYDGVI 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.973 176.870 0.171 0.000 1.165 8 L CA 0.000 54.895 54.840 0.092 0.000 0.813 8 L CB 0.000 42.084 42.059 0.042 0.000 0.961 9 K N 0.031 120.498 120.400 0.111 0.000 2.185 9 K HA 0.534 4.854 4.320 -0.000 0.000 0.240 9 K C -0.878 175.753 176.600 0.051 0.000 0.983 9 K CA -0.530 55.766 56.287 0.015 0.000 0.873 9 K CB 0.130 32.489 32.500 -0.236 0.000 1.118 9 K HN 0.111 nan 8.250 nan 0.000 0.441 10 W N 0.004 121.219 121.300 -0.141 0.000 2.237 10 W HA 0.407 5.067 4.660 -0.000 0.000 0.335 10 W C -0.101 176.310 176.519 -0.180 0.000 1.230 10 W CA -0.914 56.166 57.345 -0.442 0.000 1.253 10 W CB 0.299 29.282 29.460 -0.795 0.000 1.129 10 W HN 0.485 nan 8.180 nan 0.000 0.590 11 N N 2.883 121.648 118.700 0.109 0.000 2.421 11 N HA -0.019 4.721 4.740 -0.000 0.000 0.260 11 N C 0.781 176.451 175.510 0.265 0.000 1.173 11 N CA 0.193 53.338 53.050 0.159 0.000 0.960 11 N CB 0.462 39.058 38.487 0.182 0.000 1.273 11 N HN 0.633 nan 8.380 nan 0.000 0.497 12 K N 1.898 122.436 120.400 0.230 0.000 2.113 12 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 12 K C 1.753 178.470 176.600 0.196 0.000 1.047 12 K CA 1.524 57.974 56.287 0.272 0.000 0.928 12 K CB -0.066 32.531 32.500 0.162 0.000 0.716 12 K HN 0.562 nan 8.250 nan 0.000 0.446 13 G N -0.326 108.564 108.800 0.149 0.000 2.470 13 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 13 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 13 G C 0.669 175.456 174.900 -0.188 0.000 1.121 13 G CA 0.777 45.883 45.100 0.010 0.000 0.766 13 G HN 0.336 nan 8.290 nan 0.000 0.553 14 Y N 0.431 120.743 120.300 0.021 0.000 2.706 14 Y HA 0.437 4.987 4.550 -0.000 0.000 0.255 14 Y C 0.600 176.493 175.900 -0.011 0.000 1.163 14 Y CA -0.556 57.500 58.100 -0.073 0.000 1.174 14 Y CB 0.771 39.158 38.460 -0.121 0.000 1.200 14 Y HN 0.007 nan 8.280 nan 0.000 0.544 15 S N 0.248 116.081 115.700 0.223 0.000 2.600 15 S HA 0.561 5.031 4.470 -0.000 0.000 0.300 15 S C -0.542 174.308 174.600 0.418 0.000 1.087 15 S CA -0.783 57.542 58.200 0.210 0.000 0.965 15 S CB 1.642 64.855 63.200 0.021 0.000 1.089 15 S HN 0.114 nan 8.310 nan 0.000 0.496 16 L N 3.500 124.830 121.223 0.180 0.000 2.426 16 L HA 0.309 4.649 4.340 -0.000 0.000 0.271 16 L C -1.779 175.088 176.870 -0.006 0.000 1.169 16 L CA -1.556 53.268 54.840 -0.027 0.000 0.836 16 L CB 0.288 42.182 42.059 -0.276 0.000 1.112 16 L HN 0.404 nan 8.230 nan 0.000 0.465 17 P HA -0.043 nan 4.420 nan 0.000 0.272 17 P C -0.713 176.569 177.300 -0.031 0.000 1.240 17 P CA -0.510 62.615 63.100 0.043 0.000 0.791 17 P CB 0.432 32.172 31.700 0.067 0.000 0.978 18 N N 1.533 120.225 118.700 -0.012 0.000 2.417 18 N HA -0.036 4.704 4.740 -0.000 0.000 0.272 18 N C 1.120 176.595 175.510 -0.058 0.000 1.304 18 N CA 0.174 53.199 53.050 -0.041 0.000 0.906 18 N CB 0.142 38.629 38.487 0.001 0.000 1.135 18 N HN 0.329 nan 8.380 nan 0.000 0.483 19 L N 3.488 124.651 121.223 -0.101 0.000 2.179 19 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 19 L C 2.149 178.941 176.870 -0.130 0.000 1.096 19 L CA 0.324 55.071 54.840 -0.155 0.000 0.779 19 L CB -0.231 41.683 42.059 -0.242 0.000 0.922 19 L HN 0.485 nan 8.230 nan 0.000 0.443 20 L N 0.280 121.446 121.223 -0.096 0.000 2.083 20 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 20 L C 2.185 179.023 176.870 -0.054 0.000 1.083 20 L CA 1.824 56.620 54.840 -0.074 0.000 0.752 20 L CB -0.441 41.584 42.059 -0.057 0.000 0.899 20 L HN 0.227 nan 8.230 nan 0.000 0.433 21 E N -1.294 118.883 120.200 -0.039 0.000 2.502 21 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 21 E C 0.308 176.898 176.600 -0.016 0.000 1.062 21 E CA -0.262 56.127 56.400 -0.018 0.000 0.867 21 E CB 0.239 29.940 29.700 0.001 0.000 0.888 21 E HN 0.163 nan 8.360 nan 0.000 0.510 22 V N 2.614 122.507 119.914 -0.034 0.000 2.434 22 V HA -0.095 4.025 4.120 -0.000 0.000 0.281 22 V C 1.549 177.630 176.094 -0.021 0.000 1.005 22 V CA 1.159 63.443 62.300 -0.027 0.000 1.089 22 V CB 0.615 32.405 31.823 -0.055 0.000 0.978 22 V HN 0.381 nan 8.190 nan 0.000 0.474 23 T N 0.419 114.971 114.554 -0.004 0.000 3.021 23 T HA 0.057 4.407 4.350 -0.000 0.000 0.245 23 T C 0.605 175.309 174.700 0.007 0.000 1.028 23 T CA 0.251 62.351 62.100 -0.000 0.000 1.139 23 T CB 0.209 69.080 68.868 0.005 0.000 0.884 23 T HN 0.515 nan 8.240 nan 0.000 0.457 24 D N 0.901 121.310 120.400 0.016 0.000 2.464 24 D HA 0.286 4.926 4.640 -0.000 0.000 0.243 24 D C 0.902 177.224 176.300 0.036 0.000 1.104 24 D CA -0.426 53.589 54.000 0.025 0.000 0.883 24 D CB 1.550 42.367 40.800 0.028 0.000 1.050 24 D HN 0.285 nan 8.370 nan 0.000 0.524 25 Q N 2.332 122.154 119.800 0.037 0.000 2.096 25 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 25 Q C 1.598 177.648 176.000 0.083 0.000 0.982 25 Q CA 1.666 57.504 55.803 0.057 0.000 0.850 25 Q CB 0.277 29.049 28.738 0.057 0.000 0.901 25 Q HN 0.588 nan 8.270 nan 0.000 0.422 26 Q N 0.126 119.968 119.800 0.070 0.000 2.079 26 Q HA -0.200 4.139 4.340 -0.000 0.000 0.200 26 Q C 1.906 177.953 176.000 0.078 0.000 0.974 26 Q CA 1.748 57.596 55.803 0.074 0.000 0.840 26 Q CB 0.007 28.779 28.738 0.057 0.000 0.898 26 Q HN 0.178 nan 8.270 nan 0.000 0.430 27 K N -0.125 120.314 120.400 0.066 0.000 2.076 27 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 27 K C 1.572 178.220 176.600 0.080 0.000 1.051 27 K CA 1.327 57.651 56.287 0.063 0.000 0.949 27 K CB 0.114 32.642 32.500 0.048 0.000 0.726 27 K HN 0.220 nan 8.250 nan 0.000 0.443 28 E N 0.276 120.526 120.200 0.085 0.000 2.285 28 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 28 E C 1.113 177.804 176.600 0.153 0.000 0.997 28 E CA 0.537 56.997 56.400 0.100 0.000 0.845 28 E CB 0.246 29.991 29.700 0.074 0.000 0.782 28 E HN 0.298 nan 8.360 nan 0.000 0.491 29 L N 0.841 122.168 121.223 0.173 0.000 2.818 29 L HA 0.109 4.449 4.340 -0.000 0.000 0.243 29 L C 1.874 178.913 176.870 0.282 0.000 1.185 29 L CA -0.142 54.863 54.840 0.275 0.000 0.988 29 L CB 0.292 42.505 42.059 0.256 0.000 1.292 29 L HN 0.044 nan 8.230 nan 0.000 0.519 30 S N -0.860 114.948 115.700 0.181 0.000 2.442 30 S HA -0.166 4.304 4.470 -0.000 0.000 0.236 30 S C 1.612 176.265 174.600 0.089 0.000 1.007 30 S CA 0.711 58.983 58.200 0.120 0.000 0.965 30 S CB -0.119 63.125 63.200 0.073 0.000 0.773 30 S HN 0.436 nan 8.310 nan 0.000 0.504 31 Q N -0.324 119.527 119.800 0.084 0.000 2.365 31 Q HA 0.236 4.575 4.340 -0.000 0.000 0.203 31 Q C -0.936 174.918 176.000 -0.244 0.000 0.929 31 Q CA 0.200 55.936 55.803 -0.112 0.000 0.948 31 Q CB -0.179 28.417 28.738 -0.236 0.000 1.043 31 Q HN 0.729 nan 8.270 nan 0.000 0.505 32 W N 0.103 121.426 121.300 0.038 0.000 2.736 32 W HA 0.331 4.991 4.660 -0.000 0.000 0.335 32 W C -0.221 176.333 176.519 0.058 0.000 1.059 32 W CA -0.558 56.822 57.345 0.059 0.000 1.226 32 W CB 1.551 31.044 29.460 0.055 0.000 1.416 32 W HN -0.378 nan 8.180 nan 0.000 0.505 33 T N 4.155 118.901 114.554 0.320 0.000 2.749 33 T HA 0.422 4.772 4.350 -0.000 0.000 0.287 33 T C -0.727 174.102 174.700 0.214 0.000 0.970 33 T CA -0.555 61.678 62.100 0.221 0.000 0.980 33 T CB 0.300 69.277 68.868 0.182 0.000 0.924 33 T HN -0.044 nan 8.240 nan 0.000 0.456 34 L N 3.828 125.128 121.223 0.128 0.000 2.260 34 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 34 L C 0.893 177.805 176.870 0.070 0.000 1.057 34 L CA 0.053 54.923 54.840 0.049 0.000 0.811 34 L CB 0.827 42.906 42.059 0.032 0.000 1.184 34 L HN 0.751 nan 8.230 nan 0.000 0.429 35 G N 1.501 110.345 108.800 0.073 0.000 2.371 35 G HA2 0.503 4.463 3.960 -0.000 0.000 0.326 35 G HA3 0.503 4.463 3.960 -0.000 0.000 0.326 35 G C -0.208 174.722 174.900 0.050 0.000 1.127 35 G CA -0.177 44.970 45.100 0.079 0.000 0.885 35 G HN 0.717 nan 8.290 nan 0.000 0.477 36 D N 0.250 120.676 120.400 0.042 0.000 3.771 36 D HA -0.195 4.445 4.640 -0.000 0.000 0.145 36 D C 0.926 177.250 176.300 0.040 0.000 0.892 36 D CA 1.209 55.229 54.000 0.034 0.000 1.080 36 D CB -0.247 40.571 40.800 0.029 0.000 0.498 36 D HN 0.410 nan 8.370 nan 0.000 0.499 37 K N 0.818 121.244 120.400 0.043 0.000 2.417 37 K HA 0.210 4.530 4.320 -0.000 0.000 0.196 37 K C 0.360 177.001 176.600 0.068 0.000 1.023 37 K CA -0.056 56.263 56.287 0.052 0.000 1.122 37 K CB 0.180 32.711 32.500 0.051 0.000 0.850 37 K HN 0.270 nan 8.250 nan 0.000 0.521 38 V N 3.377 123.328 119.914 0.060 0.000 2.694 38 V HA -0.074 4.046 4.120 -0.000 0.000 0.306 38 V C 0.009 176.189 176.094 0.144 0.000 1.054 38 V CA 0.513 62.860 62.300 0.079 0.000 1.161 38 V CB -0.003 31.808 31.823 -0.020 0.000 0.916 38 V HN 0.430 nan 8.190 nan 0.000 0.490 39 K N 5.575 126.111 120.400 0.226 0.000 2.501 39 K HA 0.543 4.863 4.320 -0.000 0.000 0.252 39 K C -1.391 175.383 176.600 0.290 0.000 0.934 39 K CA -1.053 55.379 56.287 0.241 0.000 0.797 39 K CB 1.808 34.388 32.500 0.133 0.000 1.270 39 K HN 0.493 nan 8.250 nan 0.000 0.431 40 L N 2.113 123.446 121.223 0.184 0.000 2.369 40 L HA 0.277 4.617 4.340 -0.000 0.000 0.279 40 L C -0.714 176.101 176.870 -0.093 0.000 1.108 40 L CA 0.842 55.568 54.840 -0.191 0.000 0.852 40 L CB 0.329 42.153 42.059 -0.391 0.000 1.169 40 L HN 0.892 nan 8.230 nan 0.000 0.452 41 E N 4.379 124.523 120.200 -0.095 0.000 2.260 41 E HA 0.233 4.583 4.350 -0.000 0.000 0.266 41 E C -0.821 175.737 176.600 -0.071 0.000 0.887 41 E CA -0.502 55.867 56.400 -0.051 0.000 0.777 41 E CB 0.819 30.517 29.700 -0.003 0.000 1.205 41 E HN 0.596 nan 8.360 nan 0.000 0.414 42 E N 2.741 122.901 120.200 -0.068 0.000 2.199 42 E HA -0.281 4.068 4.350 -0.000 0.000 0.208 42 E C 0.517 177.066 176.600 -0.086 0.000 1.310 42 E CA 1.346 57.706 56.400 -0.066 0.000 0.709 42 E CB -1.585 28.086 29.700 -0.049 0.000 1.127 42 E HN 1.072 nan 8.360 nan 0.000 0.354 43 G N 0.035 108.763 108.800 -0.120 0.000 2.175 43 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.244 43 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.244 43 G C 0.154 174.958 174.900 -0.161 0.000 0.982 43 G CA 0.486 45.506 45.100 -0.133 0.000 0.641 43 G HN 0.584 nan 8.290 nan 0.000 0.527 44 R N -0.696 119.700 120.500 -0.174 0.000 2.707 44 R HA 0.691 5.031 4.340 -0.000 0.000 0.272 44 R C -1.505 174.690 176.300 -0.175 0.000 1.011 44 R CA -1.452 54.556 56.100 -0.153 0.000 0.893 44 R CB 0.175 30.454 30.300 -0.035 0.000 1.233 44 R HN 0.130 nan 8.270 nan 0.000 0.464 45 F N 0.884 120.837 119.950 0.006 0.000 2.438 45 F HA 0.313 4.840 4.527 -0.000 0.000 0.356 45 F C 0.482 176.312 175.800 0.050 0.000 1.099 45 F CA -0.291 57.718 58.000 0.016 0.000 1.185 45 F CB 1.444 40.442 39.000 -0.003 0.000 1.115 45 F HN 0.123 nan 8.300 nan 0.000 0.526 46 V N 6.496 126.563 119.914 0.254 0.000 2.318 46 V HA 0.129 4.249 4.120 -0.000 0.000 0.271 46 V C 0.992 177.197 176.094 0.185 0.000 1.030 46 V CA -0.374 62.041 62.300 0.192 0.000 0.844 46 V CB 0.960 32.867 31.823 0.139 0.000 1.015 46 V HN 0.766 nan 8.190 nan 0.000 0.460 47 L N 3.518 124.846 121.223 0.175 0.000 2.093 47 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 47 L C 1.440 178.388 176.870 0.129 0.000 1.085 47 L CA 1.511 56.423 54.840 0.120 0.000 0.755 47 L CB -0.151 41.959 42.059 0.084 0.000 0.904 47 L HN 0.856 nan 8.230 nan 0.000 0.435 48 T N -4.531 110.126 114.554 0.171 0.000 3.504 48 T HA 0.288 4.638 4.350 -0.000 0.000 0.286 48 T C -2.014 172.755 174.700 0.115 0.000 1.530 48 T CA -1.355 60.839 62.100 0.156 0.000 1.652 48 T CB 0.815 69.835 68.868 0.254 0.000 0.895 48 T HN -0.086 nan 8.240 nan 0.000 0.674 49 P HA 0.190 nan 4.420 nan 0.000 0.229 49 P C 0.867 178.199 177.300 0.053 0.000 1.160 49 P CA 0.524 63.670 63.100 0.077 0.000 0.777 49 P CB 0.165 31.910 31.700 0.076 0.000 0.814 50 G N -0.396 108.431 108.800 0.045 0.000 2.818 50 G HA2 0.426 4.386 3.960 -0.000 0.000 0.286 50 G HA3 0.426 4.386 3.960 -0.000 0.000 0.286 50 G C -1.168 173.739 174.900 0.012 0.000 1.364 50 G CA -0.779 44.336 45.100 0.025 0.000 0.938 50 G HN -0.169 nan 8.290 nan 0.000 0.490 51 K N 1.575 121.972 120.400 -0.005 0.000 2.484 51 K HA 0.047 4.367 4.320 -0.000 0.000 0.280 51 K C 0.057 176.651 176.600 -0.010 0.000 1.013 51 K CA 0.121 56.395 56.287 -0.022 0.000 1.029 51 K CB 0.169 32.651 32.500 -0.029 0.000 0.902 51 K HN 0.488 nan 8.250 nan 0.000 0.481 52 N N 1.553 120.245 118.700 -0.013 0.000 2.705 52 N HA -0.163 4.577 4.740 -0.000 0.000 0.255 52 N C -0.680 174.837 175.510 0.012 0.000 1.008 52 N CA 1.488 54.536 53.050 -0.003 0.000 0.742 52 N CB -1.199 37.279 38.487 -0.013 0.000 0.906 52 N HN 0.823 nan 8.380 nan 0.000 0.541 53 T N -2.105 112.468 114.554 0.031 0.000 2.940 53 T HA 0.678 5.028 4.350 -0.000 0.000 0.288 53 T C 0.231 174.962 174.700 0.052 0.000 1.033 53 T CA -0.919 61.204 62.100 0.039 0.000 1.033 53 T CB 3.028 71.925 68.868 0.048 0.000 1.079 53 T HN 0.351 nan 8.240 nan 0.000 0.496 54 K N -0.204 120.221 120.400 0.041 0.000 2.395 54 K HA 0.836 5.156 4.320 -0.000 0.000 0.247 54 K C -0.660 175.963 176.600 0.038 0.000 0.973 54 K CA -1.149 55.160 56.287 0.038 0.000 0.828 54 K CB 2.100 34.610 32.500 0.016 0.000 1.272 54 K HN 1.006 nan 8.250 nan 0.000 0.439 55 G N 0.015 108.833 108.800 0.029 0.000 2.673 55 G HA2 0.527 4.487 3.960 -0.000 0.000 0.292 55 G HA3 0.527 4.487 3.960 -0.000 0.000 0.292 55 G C -1.618 173.272 174.900 -0.016 0.000 1.450 55 G CA -0.725 44.386 45.100 0.019 0.000 0.837 55 G HN 0.871 nan 8.290 nan 0.000 0.505 56 S N -0.648 115.041 115.700 -0.019 0.000 2.550 56 S HA 0.781 5.251 4.470 -0.000 0.000 0.270 56 S C -1.366 173.193 174.600 -0.068 0.000 1.145 56 S CA -0.850 57.316 58.200 -0.057 0.000 0.852 56 S CB 1.743 64.994 63.200 0.085 0.000 1.119 56 S HN 0.743 nan 8.310 nan 0.000 0.465 57 L N 1.569 122.701 121.223 -0.151 0.000 2.372 57 L HA 0.614 4.953 4.340 -0.000 0.000 0.274 57 L C -1.642 175.325 176.870 0.163 0.000 0.988 57 L CA -0.278 54.574 54.840 0.020 0.000 0.833 57 L CB 1.418 43.405 42.059 -0.120 0.000 1.236 57 L HN 0.778 nan 8.230 nan 0.000 0.410 58 W N 3.745 125.270 121.300 0.374 0.000 2.739 58 W HA 0.551 5.211 4.660 -0.000 0.000 0.331 58 W C -0.515 176.028 176.519 0.041 0.000 1.049 58 W CA -0.476 57.015 57.345 0.243 0.000 1.234 58 W CB 1.759 31.264 29.460 0.076 0.000 1.404 58 W HN 0.225 nan 8.180 nan 0.000 0.477 59 L N 4.087 125.284 121.223 -0.044 0.000 2.455 59 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 59 L C 1.450 178.233 176.870 -0.146 0.000 1.174 59 L CA 0.325 54.853 54.840 -0.521 0.000 0.869 59 L CB 0.697 42.425 42.059 -0.551 0.000 1.130 59 L HN 0.598 nan 8.230 nan 0.000 0.474 60 K N 3.118 123.389 120.400 -0.214 0.000 2.001 60 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 60 K C -1.401 175.140 176.600 -0.098 0.000 1.048 60 K CA 0.453 56.675 56.287 -0.108 0.000 0.932 60 K CB -0.841 31.599 32.500 -0.099 0.000 0.715 60 K HN 0.505 nan 8.250 nan 0.000 0.437 61 P HA 0.043 nan 4.420 nan 0.000 0.275 61 P C -0.909 176.436 177.300 0.075 0.000 1.227 61 P CA 0.264 63.312 63.100 -0.087 0.000 0.781 61 P CB 0.712 32.261 31.700 -0.252 0.000 0.906 62 E N 1.345 121.609 120.200 0.107 0.000 2.383 62 E HA 0.081 4.431 4.350 -0.000 0.000 0.264 62 E C -0.745 175.971 176.600 0.194 0.000 1.050 62 E CA -0.163 56.312 56.400 0.126 0.000 0.896 62 E CB 0.455 30.190 29.700 0.058 0.000 0.982 62 E HN 0.446 nan 8.360 nan 0.000 0.424 63 Y N 0.885 121.079 120.300 -0.177 0.000 2.342 63 Y HA 0.200 4.750 4.550 -0.000 0.000 0.334 63 Y C -0.567 175.006 175.900 -0.545 0.000 1.067 63 Y CA -0.473 57.331 58.100 -0.493 0.000 1.128 63 Y CB 1.542 39.546 38.460 -0.761 0.000 1.200 63 Y HN 0.264 nan 8.280 nan 0.000 0.464 64 S N 7.294 122.386 115.700 -1.013 0.000 2.594 64 S HA 0.358 4.828 4.470 -0.000 0.000 0.322 64 S C -0.578 173.479 174.600 -0.905 0.000 1.085 64 S CA -0.690 57.105 58.200 -0.676 0.000 1.116 64 S CB 0.063 63.047 63.200 -0.359 0.000 0.979 64 S HN 0.719 nan 8.310 nan 0.000 0.465 65 I N 3.909 124.207 120.570 -0.453 0.000 2.648 65 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 65 I C 0.932 176.975 176.117 -0.122 0.000 1.153 65 I CA 0.176 61.380 61.300 -0.159 0.000 1.426 65 I CB 0.614 38.774 38.000 0.267 0.000 1.381 65 I HN 0.519 nan 8.210 nan 0.000 0.571 66 K N 5.143 125.497 120.400 -0.076 0.000 2.165 66 K HA 0.061 4.381 4.320 -0.000 0.000 0.213 66 K C 0.876 177.467 176.600 -0.015 0.000 1.036 66 K CA 1.438 57.697 56.287 -0.046 0.000 0.981 66 K CB -0.237 32.245 32.500 -0.030 0.000 1.059 66 K HN 0.698 nan 8.250 nan 0.000 0.457 67 D N -0.548 119.849 120.400 -0.004 0.000 2.527 67 D HA 0.281 4.921 4.640 -0.000 0.000 0.249 67 D C -0.163 176.112 176.300 -0.042 0.000 1.029 67 D CA 1.112 55.094 54.000 -0.029 0.000 0.951 67 D CB 0.335 41.119 40.800 -0.028 0.000 1.093 67 D HN 0.350 nan 8.370 nan 0.000 0.464 68 A N -0.111 122.711 122.820 0.003 0.000 2.569 68 A HA 0.818 5.138 4.320 -0.000 0.000 0.290 68 A C -1.220 176.435 177.584 0.118 0.000 1.136 68 A CA -0.609 51.431 52.037 0.005 0.000 0.710 68 A CB 1.737 20.717 19.000 -0.033 0.000 1.303 68 A HN 0.173 nan 8.150 nan 0.000 0.413 69 M N -0.704 118.986 119.600 0.151 0.000 2.520 69 M HA 0.740 5.220 4.480 -0.000 0.000 0.280 69 M C -1.613 174.783 176.300 0.160 0.000 1.232 69 M CA -0.224 55.200 55.300 0.207 0.000 0.892 69 M CB 2.128 34.926 32.600 0.330 0.000 1.728 69 M HN 0.432 nan 8.290 nan 0.000 0.475 70 T N 3.128 117.774 114.554 0.153 0.000 2.881 70 T HA 0.713 5.063 4.350 -0.000 0.000 0.290 70 T C -0.872 173.920 174.700 0.153 0.000 1.000 70 T CA -0.474 61.698 62.100 0.119 0.000 0.978 70 T CB 1.438 70.325 68.868 0.031 0.000 0.997 70 T HN 0.607 nan 8.240 nan 0.000 0.443 71 I N 2.702 123.322 120.570 0.083 0.000 2.433 71 I HA 0.405 4.574 4.170 -0.000 0.000 0.292 71 I C -0.110 175.994 176.117 -0.022 0.000 1.001 71 I CA -0.683 60.621 61.300 0.007 0.000 1.119 71 I CB 1.979 39.984 38.000 0.008 0.000 1.289 71 I HN 0.524 nan 8.210 nan 0.000 0.438 72 E N 5.335 125.484 120.200 -0.085 0.000 2.191 72 E HA 0.330 4.679 4.350 -0.000 0.000 0.263 72 E C -1.773 174.728 176.600 -0.165 0.000 0.881 72 E CA -0.598 55.766 56.400 -0.061 0.000 0.757 72 E CB 1.663 31.379 29.700 0.026 0.000 1.147 72 E HN 0.362 nan 8.360 nan 0.000 0.414 73 W N 1.646 122.903 121.300 -0.072 0.000 2.478 73 W HA 0.341 5.001 4.660 -0.000 0.000 0.318 73 W C -0.204 176.363 176.519 0.081 0.000 1.062 73 W CA -0.485 56.852 57.345 -0.014 0.000 1.210 73 W CB 1.983 31.341 29.460 -0.170 0.000 1.325 73 W HN 0.210 nan 8.180 nan 0.000 0.496 74 T N 4.943 119.708 114.554 0.351 0.000 2.770 74 T HA 0.610 4.959 4.350 -0.000 0.000 0.283 74 T C -0.950 173.947 174.700 0.328 0.000 0.988 74 T CA -0.389 61.842 62.100 0.218 0.000 0.957 74 T CB 0.188 69.099 68.868 0.072 0.000 0.930 74 T HN 0.263 nan 8.240 nan 0.000 0.443 75 F N 1.313 121.381 119.950 0.197 0.000 2.685 75 F HA 0.895 5.422 4.527 -0.000 0.000 0.315 75 F C -0.824 175.105 175.800 0.216 0.000 1.126 75 F CA -1.531 56.611 58.000 0.237 0.000 0.950 75 F CB 1.656 40.853 39.000 0.329 0.000 1.360 75 F HN 0.612 nan 8.300 nan 0.000 0.469 76 R N 0.550 121.274 120.500 0.374 0.000 2.716 76 R HA 0.702 5.042 4.340 -0.000 0.000 0.271 76 R C -2.041 174.531 176.300 0.453 0.000 1.028 76 R CA -0.947 55.330 56.100 0.295 0.000 0.883 76 R CB 1.517 31.892 30.300 0.125 0.000 1.250 76 R HN 0.872 nan 8.270 nan 0.000 0.465 77 S N 1.196 117.141 115.700 0.409 0.000 2.552 77 S HA 0.662 5.132 4.470 -0.000 0.000 0.314 77 S C -1.618 173.109 174.600 0.212 0.000 1.099 77 S CA -0.655 57.692 58.200 0.246 0.000 1.070 77 S CB 0.743 64.128 63.200 0.308 0.000 0.998 77 S HN 0.448 nan 8.310 nan 0.000 0.474 78 F N 3.596 123.530 119.950 -0.026 0.000 2.563 78 F HA 0.726 5.253 4.527 -0.000 0.000 0.316 78 F C 0.859 176.645 175.800 -0.022 0.000 1.076 78 F CA 0.394 58.385 58.000 -0.016 0.000 0.921 78 F CB 1.797 40.798 39.000 0.003 0.000 1.209 78 F HN 0.842 nan 8.300 nan 0.000 0.462 79 G N 3.202 111.394 108.800 -1.013 0.000 2.213 79 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.226 79 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.226 79 G C -0.621 174.130 174.900 -0.248 0.000 0.992 79 G CA 0.118 44.780 45.100 -0.729 0.000 0.632 79 G HN 1.042 nan 8.290 nan 0.000 0.511 80 F N 1.075 120.822 119.950 -0.338 0.000 2.588 80 F HA 0.760 5.287 4.527 0.000 0.000 0.318 80 F C -0.605 175.080 175.800 -0.192 0.000 1.155 80 F CA -1.279 56.588 58.000 -0.222 0.000 0.967 80 F CB 1.589 40.488 39.000 -0.167 0.000 1.236 80 F HN 0.191 nan 8.300 nan 0.000 0.455 81 R N 4.553 124.463 120.500 -0.983 0.000 2.476 81 R HA 0.806 5.146 4.340 -0.000 0.000 0.305 81 R C -0.729 174.832 176.300 -1.233 0.000 0.965 81 R CA -0.260 55.295 56.100 -0.909 0.000 0.867 81 R CB 1.554 31.567 30.300 -0.479 0.000 1.176 81 R HN 1.105 nan 8.270 nan 0.000 0.447 82 G N 0.858 109.009 108.800 -1.082 0.000 2.341 82 G HA2 0.023 3.983 3.960 -0.000 0.000 0.293 82 G HA3 0.023 3.983 3.960 -0.000 0.000 0.293 82 G C -1.468 173.379 174.900 -0.089 0.000 1.298 82 G CA -0.696 44.069 45.100 -0.559 0.000 0.868 82 G HN 0.499 nan 8.290 nan 0.000 0.540 83 S N -0.832 114.937 115.700 0.115 0.000 2.549 83 S HA 0.601 5.071 4.470 -0.000 0.000 0.286 83 S C 0.255 175.043 174.600 0.312 0.000 1.314 83 S CA 1.227 59.534 58.200 0.179 0.000 1.062 83 S CB 0.592 63.865 63.200 0.122 0.000 0.865 83 S HN 1.733 nan 8.310 nan 0.000 0.498 84 T N 3.208 117.917 114.554 0.258 0.000 2.893 84 T HA 0.338 4.688 4.350 -0.000 0.000 0.337 84 T C -0.273 174.551 174.700 0.208 0.000 1.587 84 T CA -0.711 61.530 62.100 0.235 0.000 1.066 84 T CB 0.850 69.910 68.868 0.320 0.000 1.414 84 T HN 0.544 nan 8.240 nan 0.000 0.488 85 K N 1.272 121.772 120.400 0.166 0.000 2.393 85 K HA 0.230 4.550 4.320 -0.000 0.000 0.193 85 K C 1.238 177.986 176.600 0.247 0.000 1.026 85 K CA 0.205 56.596 56.287 0.172 0.000 1.064 85 K CB 0.055 32.606 32.500 0.085 0.000 0.833 85 K HN 0.722 nan 8.250 nan 0.000 0.521 86 G N 0.474 109.436 108.800 0.270 0.000 2.636 86 G HA2 0.402 4.362 3.960 -0.000 0.000 0.246 86 G HA3 0.402 4.362 3.960 -0.000 0.000 0.246 86 G C 0.035 175.176 174.900 0.402 0.000 1.216 86 G CA 0.174 45.479 45.100 0.343 0.000 0.854 86 G HN 0.244 nan 8.290 nan 0.000 0.572 87 G N -1.283 107.612 108.800 0.159 0.000 2.506 87 G HA2 0.553 4.513 3.960 -0.000 0.000 0.292 87 G HA3 0.553 4.513 3.960 -0.000 0.000 0.292 87 G C -2.079 172.245 174.900 -0.961 0.000 1.425 87 G CA -0.692 44.205 45.100 -0.338 0.000 0.788 87 G HN 1.167 nan 8.290 nan 0.000 0.490 88 L N 0.500 121.075 121.223 -1.079 0.000 2.356 88 L HA 0.920 5.260 4.340 -0.000 0.000 0.277 88 L C 0.009 176.248 176.870 -1.052 0.000 0.996 88 L CA -0.673 53.499 54.840 -1.113 0.000 0.822 88 L CB 1.376 42.812 42.059 -1.038 0.000 1.256 88 L HN 1.277 nan 8.230 nan 0.000 0.413 89 A N 4.306 126.484 122.820 -1.069 0.000 2.350 89 A HA 0.848 5.167 4.320 -0.000 0.000 0.324 89 A C -1.521 175.193 177.584 -1.450 0.000 1.118 89 A CA -0.356 50.995 52.037 -1.144 0.000 0.783 89 A CB 0.729 19.112 19.000 -1.028 0.000 1.236 89 A HN 0.554 nan 8.150 nan 0.000 0.457 90 F N 0.404 119.777 119.950 -0.962 0.000 2.507 90 F HA 0.628 5.155 4.527 -0.000 0.000 0.325 90 F C -0.720 174.697 175.800 -0.639 0.000 1.116 90 F CA -0.148 57.380 58.000 -0.787 0.000 0.930 90 F CB 1.749 40.351 39.000 -0.662 0.000 1.146 90 F HN 0.617 nan 8.300 nan 0.000 0.447 91 W N 4.278 125.547 121.300 -0.051 0.000 2.761 91 W HA 0.749 5.409 4.660 0.000 0.000 0.340 91 W C -1.464 175.215 176.519 0.265 0.000 1.072 91 W CA -0.803 56.587 57.345 0.075 0.000 1.215 91 W CB 1.604 31.093 29.460 0.048 0.000 1.420 91 W HN 0.140 nan 8.180 nan 0.000 0.519 92 L N 4.092 125.669 121.223 0.590 0.000 2.518 92 L HA 0.381 4.721 4.340 -0.000 0.000 0.262 92 L C -0.706 176.542 176.870 0.631 0.000 0.982 92 L CA -0.845 54.333 54.840 0.562 0.000 0.873 92 L CB 0.758 42.992 42.059 0.292 0.000 1.198 92 L HN 0.438 nan 8.230 nan 0.000 0.427 93 K N 2.793 123.575 120.400 0.637 0.000 2.468 93 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 93 K C -0.914 175.868 176.600 0.303 0.000 0.932 93 K CA -0.893 55.642 56.287 0.414 0.000 0.794 93 K CB 2.057 34.791 32.500 0.390 0.000 1.241 93 K HN 0.336 nan 8.250 nan 0.000 0.428 94 Q N 1.005 120.840 119.800 0.059 0.000 2.524 94 Q HA 0.121 4.461 4.340 -0.000 0.000 0.246 94 Q C 0.842 176.869 176.000 0.045 0.000 1.063 94 Q CA 0.370 56.211 55.803 0.064 0.000 0.945 94 Q CB 0.547 29.210 28.738 -0.125 0.000 1.292 94 Q HN 0.842 nan 8.270 nan 0.000 0.518 95 G N 0.484 109.311 108.800 0.046 0.000 2.481 95 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.251 95 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.251 95 G C -0.121 174.764 174.900 -0.025 0.000 1.492 95 G CA -0.264 44.840 45.100 0.007 0.000 1.060 95 G HN 0.875 nan 8.290 nan 0.000 0.553 96 N N -0.815 117.865 118.700 -0.033 0.000 2.621 96 N HA -0.128 4.612 4.740 -0.000 0.000 0.269 96 N C 0.629 176.100 175.510 -0.065 0.000 1.154 96 N CA 0.670 53.694 53.050 -0.043 0.000 0.696 96 N CB -0.212 38.256 38.487 -0.032 0.000 0.878 96 N HN 0.495 nan 8.380 nan 0.000 0.550 97 E N 0.747 120.893 120.200 -0.091 0.000 2.408 97 E HA 0.384 4.734 4.350 -0.000 0.000 0.289 97 E C 1.034 177.568 176.600 -0.109 0.000 0.770 97 E CA 1.321 57.641 56.400 -0.133 0.000 1.717 97 E CB -0.529 29.064 29.700 -0.178 0.000 1.271 97 E HN 0.730 nan 8.360 nan 0.000 0.567 98 G N 2.293 111.028 108.800 -0.109 0.000 2.905 98 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.245 98 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.245 98 G C -0.611 174.221 174.900 -0.113 0.000 1.004 98 G CA 0.158 45.203 45.100 -0.092 0.000 1.089 98 G HN 0.441 nan 8.290 nan 0.000 0.456 99 D N 0.079 120.405 120.400 -0.124 0.000 2.362 99 D HA 0.639 5.279 4.640 -0.000 0.000 0.238 99 D C 0.553 176.787 176.300 -0.111 0.000 1.212 99 D CA 0.400 54.313 54.000 -0.144 0.000 0.902 99 D CB 1.375 42.095 40.800 -0.133 0.000 1.180 99 D HN 1.349 nan 8.370 nan 0.000 0.445 100 S N -1.209 114.420 115.700 -0.119 0.000 2.751 100 S HA 0.333 4.802 4.470 -0.000 0.000 0.289 100 S C -0.727 173.811 174.600 -0.103 0.000 0.965 100 S CA -0.231 57.915 58.200 -0.091 0.000 0.855 100 S CB 0.206 63.359 63.200 -0.078 0.000 1.068 100 S HN 1.048 nan 8.310 nan 0.000 0.462 101 T N 0.448 114.958 114.554 -0.073 0.000 3.393 101 T HA 0.332 4.682 4.350 -0.000 0.000 0.298 101 T C 0.809 175.475 174.700 -0.057 0.000 1.004 101 T CA 0.281 62.345 62.100 -0.060 0.000 0.956 101 T CB 0.655 69.502 68.868 -0.034 0.000 1.182 101 T HN 0.544 nan 8.240 nan 0.000 0.497 102 E N 0.988 121.151 120.200 -0.062 0.000 2.204 102 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 102 E C 0.479 177.013 176.600 -0.111 0.000 0.989 102 E CA 0.512 56.867 56.400 -0.076 0.000 0.824 102 E CB -0.171 29.497 29.700 -0.054 0.000 0.756 102 E HN 0.479 nan 8.360 nan 0.000 0.477 103 L N 1.107 122.304 121.223 -0.043 0.000 2.288 103 L HA 0.245 4.585 4.340 -0.000 0.000 0.283 103 L C -0.752 176.222 176.870 0.172 0.000 1.072 103 L CA -0.038 54.820 54.840 0.029 0.000 0.862 103 L CB -0.579 41.607 42.059 0.211 0.000 1.245 103 L HN 0.164 nan 8.230 nan 0.000 0.432 104 F N 3.678 123.650 119.950 0.038 0.000 3.079 104 F HA -0.220 4.306 4.527 -0.000 0.000 0.274 104 F C 1.650 177.455 175.800 0.007 0.000 0.940 104 F CA 1.109 59.100 58.000 -0.016 0.000 0.932 104 F CB -1.857 37.084 39.000 -0.098 0.000 0.891 104 F HN 0.773 nan 8.300 nan 0.000 0.722 105 G N -1.075 107.756 108.800 0.051 0.000 2.168 105 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.263 105 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.263 105 G C 1.106 176.051 174.900 0.074 0.000 0.977 105 G CA 0.487 45.612 45.100 0.042 0.000 0.659 105 G HN 1.404 nan 8.290 nan 0.000 0.533 106 G N -1.674 107.186 108.800 0.100 0.000 2.692 106 G HA2 0.566 4.526 3.960 -0.000 0.000 0.201 106 G HA3 0.566 4.526 3.960 -0.000 0.000 0.201 106 G C 0.270 174.949 174.900 -0.368 0.000 1.063 106 G CA 1.371 46.460 45.100 -0.018 0.000 0.790 106 G HN 1.554 nan 8.290 nan 0.000 0.599 107 S N -1.006 114.489 115.700 -0.341 0.000 2.611 107 S HA 0.548 5.018 4.470 -0.000 0.000 0.268 107 S C -0.920 173.580 174.600 -0.167 0.000 1.156 107 S CA 0.018 57.962 58.200 -0.427 0.000 0.817 107 S CB 1.118 63.776 63.200 -0.904 0.000 1.122 107 S HN 0.397 nan 8.310 nan 0.000 0.466 108 S N 0.971 116.607 115.700 -0.106 0.000 2.576 108 S HA 0.273 4.743 4.470 -0.000 0.000 0.276 108 S C 1.217 175.895 174.600 0.130 0.000 1.339 108 S CA -0.092 58.110 58.200 0.003 0.000 1.039 108 S CB 0.405 63.610 63.200 0.009 0.000 0.902 108 S HN 0.676 nan 8.310 nan 0.000 0.516 109 K N 1.987 122.461 120.400 0.124 0.000 2.173 109 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 109 K C 0.651 177.414 176.600 0.271 0.000 1.046 109 K CA 1.163 57.568 56.287 0.197 0.000 0.929 109 K CB -0.089 32.469 32.500 0.096 0.000 0.720 109 K HN 0.482 nan 8.250 nan 0.000 0.453 110 K N 0.865 121.372 120.400 0.179 0.000 2.262 110 K HA 0.148 4.468 4.320 -0.000 0.000 0.282 110 K C -0.952 175.771 176.600 0.205 0.000 1.066 110 K CA -0.335 56.017 56.287 0.109 0.000 0.901 110 K CB 0.337 32.856 32.500 0.031 0.000 1.089 110 K HN -0.094 nan 8.250 nan 0.000 0.476 111 F N 0.658 120.617 119.950 0.014 0.000 2.745 111 F HA 0.451 4.978 4.527 -0.000 0.000 0.316 111 F C -1.394 174.402 175.800 -0.006 0.000 1.155 111 F CA -1.313 56.687 58.000 0.001 0.000 0.937 111 F CB 1.128 40.152 39.000 0.041 0.000 1.361 111 F HN 0.209 nan 8.300 nan 0.000 0.472 112 N N 0.636 119.384 118.700 0.081 0.000 2.518 112 N HA 0.646 5.386 4.740 -0.000 0.000 0.254 112 N C -0.257 175.214 175.510 -0.065 0.000 0.979 112 N CA 0.542 53.523 53.050 -0.116 0.000 0.930 112 N CB 1.407 39.800 38.487 -0.156 0.000 1.152 112 N HN 1.289 nan 8.380 nan 0.000 0.505 113 G N 1.348 110.120 108.800 -0.047 0.000 2.347 113 G HA2 0.104 4.064 3.960 -0.000 0.000 0.224 113 G HA3 0.104 4.064 3.960 -0.000 0.000 0.224 113 G C -2.147 173.044 174.900 0.484 0.000 1.318 113 G CA -0.683 44.440 45.100 0.039 0.000 1.016 113 G HN 0.476 nan 8.290 nan 0.000 0.469 114 L N 0.610 122.194 121.223 0.602 0.000 2.362 114 L HA 0.931 5.271 4.340 -0.000 0.000 0.275 114 L C -0.264 176.866 176.870 0.432 0.000 0.998 114 L CA -0.701 54.454 54.840 0.525 0.000 0.820 114 L CB 1.745 44.045 42.059 0.403 0.000 1.270 114 L HN 0.867 nan 8.230 nan 0.000 0.415 115 M N 6.264 126.044 119.600 0.299 0.000 2.190 115 M HA 0.543 5.023 4.480 -0.000 0.000 0.312 115 M C -1.777 174.449 176.300 -0.123 0.000 0.990 115 M CA -0.402 54.774 55.300 -0.205 0.000 0.927 115 M CB 1.235 33.571 32.600 -0.439 0.000 1.571 115 M HN 0.614 nan 8.290 nan 0.000 0.427 116 I N 5.660 126.075 120.570 -0.258 0.000 2.330 116 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 116 I C -1.150 174.767 176.117 -0.333 0.000 1.001 116 I CA -0.792 60.408 61.300 -0.167 0.000 1.193 116 I CB 1.664 39.636 38.000 -0.046 0.000 1.345 116 I HN 0.568 nan 8.210 nan 0.000 0.461 117 L N 8.111 129.142 121.223 -0.320 0.000 2.313 117 L HA 0.534 4.873 4.340 -0.000 0.000 0.283 117 L C -1.140 175.475 176.870 -0.426 0.000 1.013 117 L CA -0.429 54.111 54.840 -0.499 0.000 0.816 117 L CB 1.416 43.172 42.059 -0.505 0.000 1.236 117 L HN 0.370 nan 8.230 nan 0.000 0.419 118 L N 6.279 127.174 121.223 -0.547 0.000 2.262 118 L HA 0.694 5.034 4.340 -0.000 0.000 0.288 118 L C 0.007 176.571 176.870 -0.511 0.000 1.035 118 L CA 0.155 54.666 54.840 -0.549 0.000 0.820 118 L CB 0.739 42.335 42.059 -0.773 0.000 1.204 118 L HN 0.792 nan 8.230 nan 0.000 0.424 119 R N 2.606 123.005 120.500 -0.168 0.000 2.762 119 R HA 0.591 4.931 4.340 -0.000 0.000 0.271 119 R C -1.560 174.912 176.300 0.285 0.000 1.038 119 R CA -1.039 55.124 56.100 0.105 0.000 0.906 119 R CB 0.879 31.143 30.300 -0.060 0.000 1.259 119 R HN 0.241 nan 8.270 nan 0.000 0.457 120 L N 2.369 123.760 121.223 0.280 0.000 2.356 120 L HA 0.220 4.560 4.340 -0.000 0.000 0.282 120 L C -0.076 176.881 176.870 0.145 0.000 1.132 120 L CA -0.273 54.681 54.840 0.190 0.000 0.923 120 L CB 0.217 42.378 42.059 0.170 0.000 1.278 120 L HN 0.608 nan 8.230 nan 0.000 0.436 121 D N 3.313 123.780 120.400 0.111 0.000 2.389 121 D HA -0.072 4.568 4.640 -0.000 0.000 0.247 121 D C 0.953 177.315 176.300 0.104 0.000 1.128 121 D CA -0.273 53.789 54.000 0.104 0.000 0.884 121 D CB 1.354 42.189 40.800 0.059 0.000 1.194 121 D HN 0.593 nan 8.370 nan 0.000 0.441 122 D N 3.570 124.039 120.400 0.115 0.000 2.190 122 D HA -0.230 4.410 4.640 -0.000 0.000 0.200 122 D C 0.932 177.282 176.300 0.084 0.000 0.992 122 D CA 1.258 55.316 54.000 0.096 0.000 0.854 122 D CB 0.184 41.041 40.800 0.095 0.000 0.936 122 D HN 0.415 nan 8.370 nan 0.000 0.462 123 K N -0.448 120.010 120.400 0.096 0.000 2.329 123 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 123 K C 2.328 178.973 176.600 0.074 0.000 1.085 123 K CA -0.104 56.235 56.287 0.086 0.000 0.961 123 K CB 0.534 33.096 32.500 0.102 0.000 0.971 123 K HN 0.042 nan 8.250 nan 0.000 0.502 124 L N 0.341 121.608 121.223 0.072 0.000 2.375 124 L HA 0.133 4.473 4.340 -0.000 0.000 0.215 124 L C 1.122 178.016 176.870 0.040 0.000 1.108 124 L CA 0.416 55.283 54.840 0.046 0.000 0.830 124 L CB -0.440 41.623 42.059 0.006 0.000 0.959 124 L HN 0.364 nan 8.230 nan 0.000 0.457 125 G N 0.531 109.360 108.800 0.049 0.000 2.584 125 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.229 125 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.229 125 G C -0.290 174.655 174.900 0.074 0.000 1.320 125 G CA -0.538 44.591 45.100 0.048 0.000 0.891 125 G HN 0.246 nan 8.290 nan 0.000 0.573 126 E N 0.935 121.175 120.200 0.067 0.000 2.493 126 E HA 0.406 4.756 4.350 -0.000 0.000 0.255 126 E C 0.533 177.254 176.600 0.202 0.000 0.999 126 E CA 1.138 57.628 56.400 0.151 0.000 0.934 126 E CB 0.182 29.880 29.700 -0.004 0.000 0.940 126 E HN 1.070 nan 8.360 nan 0.000 0.473 127 S N 0.610 116.477 115.700 0.277 0.000 2.595 127 S HA 0.373 4.843 4.470 -0.000 0.000 0.270 127 S C -0.979 173.671 174.600 0.083 0.000 1.145 127 S CA -1.135 57.157 58.200 0.153 0.000 0.825 127 S CB 1.111 64.312 63.200 0.002 0.000 1.107 127 S HN 0.155 nan 8.310 nan 0.000 0.461 128 V N 2.244 122.161 119.914 0.005 0.000 2.394 128 V HA 0.752 4.872 4.120 -0.000 0.000 0.282 128 V C 0.120 176.076 176.094 -0.231 0.000 1.031 128 V CA -0.040 62.193 62.300 -0.111 0.000 0.881 128 V CB 1.048 32.818 31.823 -0.089 0.000 0.982 128 V HN 1.142 nan 8.190 nan 0.000 0.451 129 T N 1.902 116.271 114.554 -0.308 0.000 2.861 129 T HA 0.853 5.203 4.350 -0.000 0.000 0.287 129 T C -0.481 173.945 174.700 -0.456 0.000 1.003 129 T CA -0.674 61.102 62.100 -0.540 0.000 0.977 129 T CB 1.997 70.459 68.868 -0.676 0.000 0.996 129 T HN 0.925 nan 8.240 nan 0.000 0.448 130 A N 2.508 124.881 122.820 -0.745 0.000 2.331 130 A HA 0.768 5.088 4.320 -0.000 0.000 0.320 130 A C -1.489 175.627 177.584 -0.780 0.000 1.138 130 A CA -0.886 50.726 52.037 -0.708 0.000 0.790 130 A CB 0.680 18.992 19.000 -1.148 0.000 1.206 130 A HN 0.844 nan 8.150 nan 0.000 0.470 131 Y N 1.135 121.423 120.300 -0.020 0.000 2.425 131 Y HA 0.596 5.146 4.550 -0.000 0.000 0.344 131 Y C -0.358 175.798 175.900 0.426 0.000 0.969 131 Y CA -0.707 57.539 58.100 0.242 0.000 1.052 131 Y CB 2.233 40.826 38.460 0.221 0.000 1.215 131 Y HN 0.649 nan 8.280 nan 0.000 0.451 132 L N 3.802 125.338 121.223 0.521 0.000 2.329 132 L HA 0.609 4.949 4.340 -0.000 0.000 0.279 132 L C -1.128 175.791 176.870 0.082 0.000 1.014 132 L CA -0.270 54.737 54.840 0.279 0.000 0.814 132 L CB 1.165 43.266 42.059 0.070 0.000 1.257 132 L HN 0.684 nan 8.230 nan 0.000 0.424 133 N N 1.169 119.791 118.700 -0.130 0.000 2.262 133 N HA 0.371 5.111 4.740 -0.000 0.000 0.295 133 N C -0.876 174.448 175.510 -0.310 0.000 1.161 133 N CA -0.430 52.390 53.050 -0.383 0.000 0.767 133 N CB 2.074 39.932 38.487 -1.048 0.000 1.499 133 N HN 0.684 nan 8.380 nan 0.000 0.476 134 D N 0.262 120.518 120.400 -0.239 0.000 2.431 134 D HA 0.264 4.904 4.640 -0.000 0.000 0.213 134 D C 0.971 177.173 176.300 -0.163 0.000 1.130 134 D CA 0.300 54.194 54.000 -0.177 0.000 0.834 134 D CB -0.125 40.608 40.800 -0.112 0.000 0.985 134 D HN 0.773 nan 8.370 nan 0.000 0.504 135 G N 0.370 109.055 108.800 -0.192 0.000 2.176 135 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.232 135 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.232 135 G C 0.959 175.804 174.900 -0.091 0.000 0.986 135 G CA 0.588 45.611 45.100 -0.128 0.000 0.643 135 G HN 0.715 nan 8.290 nan 0.000 0.522 136 T N -2.753 111.745 114.554 -0.093 0.000 3.129 136 T HA 0.628 4.978 4.350 -0.000 0.000 0.267 136 T C 0.316 174.981 174.700 -0.057 0.000 1.018 136 T CA 0.716 62.778 62.100 -0.063 0.000 0.903 136 T CB 0.771 69.607 68.868 -0.054 0.000 1.067 136 T HN 0.474 nan 8.240 nan 0.000 0.549 137 K N 0.058 120.415 120.400 -0.073 0.000 2.555 137 K HA 0.436 4.756 4.320 -0.000 0.000 0.279 137 K C -2.085 174.487 176.600 -0.047 0.000 0.986 137 K CA -0.725 55.529 56.287 -0.054 0.000 0.880 137 K CB 2.023 34.492 32.500 -0.053 0.000 1.474 137 K HN -0.122 nan 8.250 nan 0.000 0.433 138 D N 2.135 122.525 120.400 -0.016 0.000 2.396 138 D HA 0.193 4.833 4.640 -0.000 0.000 0.225 138 D C -0.929 175.387 176.300 0.026 0.000 1.121 138 D CA -0.371 53.637 54.000 0.013 0.000 0.853 138 D CB 0.689 41.498 40.800 0.016 0.000 1.043 138 D HN 0.203 nan 8.370 nan 0.000 0.500 139 L N 3.256 124.511 121.223 0.054 0.000 2.530 139 L HA 0.126 4.465 4.340 -0.000 0.000 0.273 139 L C -0.257 176.654 176.870 0.068 0.000 1.141 139 L CA 0.371 55.257 54.840 0.076 0.000 0.905 139 L CB 0.298 42.454 42.059 0.161 0.000 1.202 139 L HN 0.231 nan 8.230 nan 0.000 0.473 140 D N 3.866 124.300 120.400 0.055 0.000 2.427 140 D HA 0.137 4.777 4.640 -0.000 0.000 0.226 140 D C 1.136 177.474 176.300 0.063 0.000 1.076 140 D CA -0.342 53.687 54.000 0.049 0.000 0.849 140 D CB 0.929 41.754 40.800 0.041 0.000 1.052 140 D HN 0.523 nan 8.370 nan 0.000 0.515 141 I N 3.202 123.803 120.570 0.051 0.000 2.315 141 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 141 I C 1.903 178.110 176.117 0.149 0.000 1.125 141 I CA 1.521 62.867 61.300 0.076 0.000 1.392 141 I CB 0.004 38.066 38.000 0.104 0.000 1.065 141 I HN 0.608 nan 8.210 nan 0.000 0.424 142 E N -0.435 119.831 120.200 0.109 0.000 2.028 142 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 142 E C 2.207 178.863 176.600 0.093 0.000 0.984 142 E CA 1.536 57.999 56.400 0.105 0.000 0.800 142 E CB 0.004 29.747 29.700 0.073 0.000 0.758 142 E HN 0.628 nan 8.360 nan 0.000 0.448 143 S N 0.092 115.836 115.700 0.074 0.000 2.327 143 S HA 0.043 4.513 4.470 -0.000 0.000 0.213 143 S C 1.281 175.919 174.600 0.064 0.000 1.032 143 S CA 0.013 58.246 58.200 0.054 0.000 0.960 143 S CB -0.311 62.912 63.200 0.038 0.000 0.900 143 S HN 0.002 nan 8.310 nan 0.000 0.469 144 S N 4.686 120.438 115.700 0.087 0.000 2.673 144 S HA 0.175 4.645 4.470 -0.000 0.000 0.308 144 S C -2.215 172.500 174.600 0.192 0.000 1.246 144 S CA -0.549 57.724 58.200 0.121 0.000 1.077 144 S CB 0.072 63.353 63.200 0.135 0.000 0.814 144 S HN 0.420 nan 8.310 nan 0.000 0.503 145 P HA 0.240 nan 4.420 nan 0.000 0.284 145 P C -0.926 176.320 177.300 -0.090 0.000 1.253 145 P CA -0.592 62.455 63.100 -0.088 0.000 0.800 145 P CB 0.362 31.975 31.700 -0.145 0.000 0.961 146 Y N 0.389 120.512 120.300 -0.295 0.000 2.304 146 Y HA 0.370 4.920 4.550 -0.000 0.000 0.327 146 Y C 1.337 177.014 175.900 -0.371 0.000 1.209 146 Y CA -1.010 56.642 58.100 -0.746 0.000 1.299 146 Y CB -0.187 37.599 38.460 -1.123 0.000 1.249 146 Y HN 0.379 nan 8.280 nan 0.000 0.519 147 F N -0.306 119.516 119.950 -0.213 0.000 2.754 147 F HA 0.749 5.276 4.527 -0.000 0.000 0.297 147 F C 0.338 176.012 175.800 -0.209 0.000 1.122 147 F CA -0.315 57.574 58.000 -0.184 0.000 1.400 147 F CB -0.126 38.778 39.000 -0.160 0.000 1.117 147 F HN 0.619 nan 8.300 nan 0.000 0.587 148 A N 0.189 122.512 122.820 -0.828 0.000 2.604 148 A HA 0.755 5.075 4.320 -0.000 0.000 0.295 148 A C -0.740 176.444 177.584 -0.666 0.000 1.067 148 A CA -0.021 51.557 52.037 -0.765 0.000 0.683 148 A CB 0.830 19.001 19.000 -1.382 0.000 1.281 148 A HN 0.624 nan 8.150 nan 0.000 0.407 149 S N -1.026 114.468 115.700 -0.342 0.000 2.587 149 S HA 0.802 5.272 4.470 -0.000 0.000 0.269 149 S C -0.522 174.045 174.600 -0.056 0.000 1.154 149 S CA -0.244 57.794 58.200 -0.270 0.000 0.824 149 S CB 0.791 63.726 63.200 -0.441 0.000 1.118 149 S HN 2.536 nan 8.310 nan 0.000 0.462 150 c N 0.439 119.020 118.600 -0.031 0.000 3.173 150 c HA 0.793 5.363 4.570 -0.000 0.000 0.310 150 c C -0.844 173.282 174.090 0.062 0.000 1.306 150 c CA -1.169 55.183 56.329 0.039 0.000 1.426 150 c CB -0.133 42.425 42.510 0.080 0.000 1.800 150 c HN 1.031 nan 8.230 nan 0.000 0.470 151 L N 1.806 123.085 121.223 0.093 0.000 2.349 151 L HA 0.653 4.992 4.340 -0.000 0.000 0.275 151 L C -0.526 176.490 176.870 0.243 0.000 1.115 151 L CA 0.202 55.116 54.840 0.123 0.000 0.820 151 L CB 0.856 42.960 42.059 0.074 0.000 1.135 151 L HN 0.760 nan 8.230 nan 0.000 0.445 152 F N 2.633 122.631 119.950 0.079 0.000 2.670 152 F HA 0.206 4.733 4.527 -0.000 0.000 0.332 152 F C -0.502 175.408 175.800 0.184 0.000 1.179 152 F CA -0.528 57.545 58.000 0.122 0.000 1.076 152 F CB 1.469 40.553 39.000 0.140 0.000 1.322 152 F HN 0.444 nan 8.300 nan 0.000 0.515 153 Q N 5.286 124.742 119.800 -0.573 0.000 2.295 153 Q HA 0.237 4.576 4.340 -0.000 0.000 0.259 153 Q C -0.812 174.915 176.000 -0.455 0.000 0.976 153 Q CA -0.027 55.525 55.803 -0.419 0.000 0.923 153 Q CB 0.794 29.326 28.738 -0.343 0.000 1.185 153 Q HN 0.859 nan 8.270 nan 0.000 0.410 154 Y N 0.824 121.040 120.300 -0.140 0.000 2.476 154 Y HA 0.294 4.844 4.550 -0.000 0.000 0.274 154 Y C 0.001 175.952 175.900 0.085 0.000 1.120 154 Y CA -0.627 57.519 58.100 0.076 0.000 1.214 154 Y CB 0.295 39.011 38.460 0.428 0.000 1.285 154 Y HN 0.403 nan 8.280 nan 0.000 0.520 155 Q N 2.744 122.159 119.800 -0.641 0.000 2.330 155 Q HA 0.017 4.357 4.340 -0.000 0.000 0.279 155 Q C -0.499 175.389 176.000 -0.186 0.000 1.024 155 Q CA 1.046 56.622 55.803 -0.378 0.000 0.900 155 Q CB 0.320 28.760 28.738 -0.497 0.000 1.221 155 Q HN 0.408 nan 8.270 nan 0.000 0.396 156 D N 0.908 121.241 120.400 -0.111 0.000 2.746 156 D HA -0.163 4.477 4.640 -0.000 0.000 0.241 156 D C -1.468 174.852 176.300 0.032 0.000 1.140 156 D CA 0.882 54.811 54.000 -0.119 0.000 0.707 156 D CB -0.737 39.921 40.800 -0.237 0.000 1.034 156 D HN 0.344 nan 8.370 nan 0.000 0.423 157 S N 0.285 116.085 115.700 0.166 0.000 2.532 157 S HA 0.559 5.029 4.470 -0.000 0.000 0.299 157 S C 1.292 176.034 174.600 0.236 0.000 1.105 157 S CA -0.708 57.594 58.200 0.170 0.000 1.018 157 S CB 1.095 64.336 63.200 0.068 0.000 1.021 157 S HN 0.235 nan 8.310 nan 0.000 0.483 158 M N 3.092 122.775 119.600 0.138 0.000 2.349 158 M HA 0.092 4.572 4.480 -0.000 0.000 0.266 158 M C 0.329 176.591 176.300 -0.062 0.000 1.076 158 M CA 0.700 55.946 55.300 -0.091 0.000 1.126 158 M CB -0.123 32.357 32.600 -0.201 0.000 1.392 158 M HN 0.369 nan 8.290 nan 0.000 0.440 159 V N 3.325 123.224 119.914 -0.025 0.000 2.446 159 V HA 0.114 4.234 4.120 -0.000 0.000 0.276 159 V C -1.981 174.084 176.094 -0.049 0.000 1.030 159 V CA -1.354 60.923 62.300 -0.038 0.000 1.033 159 V CB -0.544 31.262 31.823 -0.029 0.000 0.993 159 V HN 0.100 nan 8.190 nan 0.000 0.477 160 P HA 0.320 nan 4.420 nan 0.000 0.274 160 P C -0.418 176.773 177.300 -0.181 0.000 1.237 160 P CA -0.265 62.756 63.100 -0.132 0.000 0.793 160 P CB 0.747 32.387 31.700 -0.101 0.000 0.977 161 S N -0.384 115.072 115.700 -0.407 0.000 2.621 161 S HA 0.619 5.089 4.470 -0.000 0.000 0.302 161 S C -0.483 173.886 174.600 -0.385 0.000 1.093 161 S CA -0.415 57.554 58.200 -0.385 0.000 1.017 161 S CB 1.144 64.095 63.200 -0.416 0.000 1.077 161 S HN 0.358 nan 8.310 nan 0.000 0.517 162 T N 2.308 116.793 114.554 -0.114 0.000 2.812 162 T HA 0.457 4.807 4.350 -0.000 0.000 0.282 162 T C -0.793 173.930 174.700 0.037 0.000 0.990 162 T CA -0.401 61.698 62.100 -0.000 0.000 0.960 162 T CB 0.738 69.599 68.868 -0.010 0.000 0.948 162 T HN 0.476 nan 8.240 nan 0.000 0.438 163 L N 4.125 125.406 121.223 0.096 0.000 2.275 163 L HA 0.679 5.019 4.340 -0.000 0.000 0.288 163 L C -0.063 176.766 176.870 -0.067 0.000 1.046 163 L CA -0.696 54.101 54.840 -0.071 0.000 0.805 163 L CB 0.655 42.533 42.059 -0.300 0.000 1.193 163 L HN 0.509 nan 8.230 nan 0.000 0.426 164 R N 6.100 126.540 120.500 -0.100 0.000 2.435 164 R HA 0.452 4.792 4.340 -0.000 0.000 0.308 164 R C -1.924 174.318 176.300 -0.097 0.000 0.975 164 R CA -0.653 55.402 56.100 -0.075 0.000 0.867 164 R CB 1.444 31.699 30.300 -0.076 0.000 1.171 164 R HN 0.782 nan 8.270 nan 0.000 0.470 165 L N 4.877 126.070 121.223 -0.050 0.000 2.287 165 L HA 0.519 4.859 4.340 -0.000 0.000 0.287 165 L C -0.768 176.111 176.870 0.014 0.000 1.022 165 L CA -0.252 54.568 54.840 -0.034 0.000 0.814 165 L CB 1.700 43.771 42.059 0.021 0.000 1.217 165 L HN 0.777 nan 8.230 nan 0.000 0.420 166 T N 1.214 115.776 114.554 0.013 0.000 2.856 166 T HA 0.502 4.852 4.350 -0.000 0.000 0.283 166 T C -1.049 173.740 174.700 0.149 0.000 1.008 166 T CA -0.612 61.522 62.100 0.056 0.000 0.997 166 T CB 1.695 70.563 68.868 -0.001 0.000 0.992 166 T HN 0.484 nan 8.240 nan 0.000 0.454 167 Y N 2.342 122.650 120.300 0.013 0.000 2.396 167 Y HA 0.630 5.180 4.550 -0.000 0.000 0.332 167 Y C -1.608 174.302 175.900 0.017 0.000 1.034 167 Y CA -1.426 56.684 58.100 0.017 0.000 1.057 167 Y CB 1.952 40.422 38.460 0.016 0.000 1.220 167 Y HN 0.814 nan 8.280 nan 0.000 0.440 168 N N 8.272 126.680 118.700 -0.487 0.000 2.617 168 N HA 0.417 5.157 4.740 -0.000 0.000 0.263 168 N C -2.616 172.492 175.510 -0.670 0.000 1.074 168 N CA -2.530 50.239 53.050 -0.468 0.000 0.841 168 N CB 2.109 40.464 38.487 -0.220 0.000 1.221 168 N HN 0.319 nan 8.380 nan 0.000 0.529 169 P HA -0.078 nan 4.420 nan 0.000 0.216 169 P C 1.228 178.143 177.300 -0.640 0.000 1.150 169 P CA 1.078 63.645 63.100 -0.889 0.000 0.843 169 P CB 0.358 31.747 31.700 -0.518 0.000 0.787 170 L N -1.353 119.644 121.223 -0.376 0.000 2.465 170 L HA -0.063 4.277 4.340 -0.000 0.000 0.224 170 L C 1.195 177.949 176.870 -0.194 0.000 1.145 170 L CA 0.907 55.605 54.840 -0.237 0.000 0.834 170 L CB -0.661 41.305 42.059 -0.155 0.000 0.944 170 L HN -0.061 nan 8.230 nan 0.000 0.451 171 D N 0.765 121.036 120.400 -0.215 0.000 2.894 171 D HA 0.013 4.653 4.640 -0.000 0.000 0.248 171 D C 0.421 176.646 176.300 -0.125 0.000 1.291 171 D CA -0.222 53.696 54.000 -0.137 0.000 0.840 171 D CB -0.571 40.165 40.800 -0.107 0.000 1.044 171 D HN 0.121 nan 8.370 nan 0.000 0.484 172 N N 1.846 120.447 118.700 -0.166 0.000 2.714 172 N HA -0.276 4.463 4.740 -0.000 0.000 0.252 172 N C -0.738 174.775 175.510 0.005 0.000 1.014 172 N CA 0.408 53.407 53.050 -0.085 0.000 0.735 172 N CB -0.761 37.736 38.487 0.017 0.000 0.924 172 N HN 0.490 nan 8.380 nan 0.000 0.540 173 H N -3.315 115.716 119.070 -0.064 0.000 2.839 173 H HA -0.195 4.361 4.556 -0.000 0.000 0.298 173 H C 0.145 175.531 175.328 0.096 0.000 1.224 173 H CA 1.015 57.064 56.048 0.001 0.000 1.144 173 H CB -1.405 28.444 29.762 0.145 0.000 1.372 173 H HN 0.374 nan 8.280 nan 0.000 0.408 174 L N 1.036 122.291 121.223 0.053 0.000 2.477 174 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 174 L C 0.155 177.135 176.870 0.184 0.000 1.157 174 L CA 0.430 55.329 54.840 0.099 0.000 0.889 174 L CB 0.198 42.272 42.059 0.026 0.000 1.158 174 L HN 0.347 nan 8.230 nan 0.000 0.473 175 L N 6.057 127.426 121.223 0.244 0.000 2.325 175 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 175 L C -0.690 176.258 176.870 0.130 0.000 1.004 175 L CA -0.556 54.435 54.840 0.251 0.000 0.823 175 L CB 1.031 43.259 42.059 0.282 0.000 1.236 175 L HN 0.688 nan 8.230 nan 0.000 0.415 176 K N 5.282 125.694 120.400 0.021 0.000 2.292 176 K HA 0.488 4.808 4.320 -0.000 0.000 0.257 176 K C -1.753 174.692 176.600 -0.258 0.000 0.940 176 K CA -0.689 55.531 56.287 -0.111 0.000 0.811 176 K CB 1.511 33.968 32.500 -0.071 0.000 1.120 176 K HN 0.473 nan 8.250 nan 0.000 0.428 177 L N 4.909 125.801 121.223 -0.551 0.000 2.319 177 L HA 0.402 4.742 4.340 -0.000 0.000 0.281 177 L C -1.252 175.360 176.870 -0.431 0.000 1.005 177 L CA -0.342 54.138 54.840 -0.600 0.000 0.828 177 L CB 1.563 42.928 42.059 -1.157 0.000 1.227 177 L HN 0.849 nan 8.230 nan 0.000 0.415 178 Q N 4.713 124.349 119.800 -0.273 0.000 2.309 178 Q HA 0.600 4.940 4.340 -0.000 0.000 0.264 178 Q C -0.928 174.947 176.000 -0.207 0.000 1.008 178 Q CA -0.791 54.891 55.803 -0.201 0.000 0.853 178 Q CB 3.053 31.713 28.738 -0.131 0.000 1.314 178 Q HN 0.482 nan 8.270 nan 0.000 0.448 179 M N 2.017 121.491 119.600 -0.211 0.000 2.181 179 M HA 0.218 4.698 4.480 -0.000 0.000 0.323 179 M C -0.931 175.320 176.300 -0.081 0.000 1.004 179 M CA -0.428 54.704 55.300 -0.279 0.000 0.941 179 M CB 1.213 33.388 32.600 -0.707 0.000 1.579 179 M HN 0.635 nan 8.290 nan 0.000 0.427 180 D N 2.722 123.111 120.400 -0.019 0.000 2.701 180 D HA -0.210 4.430 4.640 -0.000 0.000 0.235 180 D C 0.009 176.319 176.300 0.016 0.000 1.155 180 D CA 0.897 54.922 54.000 0.041 0.000 0.649 180 D CB -0.985 39.900 40.800 0.142 0.000 1.050 180 D HN 0.836 nan 8.370 nan 0.000 0.425 181 N N -1.433 117.255 118.700 -0.020 0.000 2.741 181 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 181 N C -0.295 175.203 175.510 -0.020 0.000 1.112 181 N CA 1.078 54.112 53.050 -0.027 0.000 0.750 181 N CB -0.746 37.730 38.487 -0.018 0.000 1.119 181 N HN 0.574 nan 8.380 nan 0.000 0.561 182 R N 0.198 120.688 120.500 -0.016 0.000 2.494 182 R HA 0.508 4.848 4.340 -0.000 0.000 0.305 182 R C -0.064 176.214 176.300 -0.036 0.000 0.959 182 R CA -0.809 55.288 56.100 -0.005 0.000 0.864 182 R CB 1.911 32.233 30.300 0.038 0.000 1.159 182 R HN -0.158 nan 8.270 nan 0.000 0.446 183 V N 2.593 122.486 119.914 -0.036 0.000 2.585 183 V HA -0.095 4.024 4.120 -0.000 0.000 0.296 183 V C 1.167 177.231 176.094 -0.050 0.000 1.035 183 V CA 0.089 62.350 62.300 -0.064 0.000 1.084 183 V CB 1.098 32.897 31.823 -0.039 0.000 0.953 183 V HN 1.003 nan 8.190 nan 0.000 0.483 184 c N 5.712 124.244 118.600 -0.113 0.000 2.543 184 c HA 0.460 5.030 4.570 -0.000 0.000 0.289 184 c C 0.447 174.588 174.090 0.085 0.000 1.368 184 c CA 0.367 56.669 56.329 -0.046 0.000 1.778 184 c CB -0.471 41.963 42.510 -0.127 0.000 2.155 184 c HN 0.860 nan 8.230 nan 0.000 0.529 185 F N 0.215 120.143 119.950 -0.036 0.000 2.713 185 F HA 0.700 5.227 4.527 -0.000 0.000 0.311 185 F C -1.321 174.496 175.800 0.027 0.000 1.141 185 F CA -0.950 57.048 58.000 -0.004 0.000 0.939 185 F CB 0.621 39.609 39.000 -0.019 0.000 1.325 185 F HN 0.180 nan 8.300 nan 0.000 0.453 186 Q N 0.639 120.615 119.800 0.292 0.000 2.423 186 Q HA 0.722 5.062 4.340 -0.000 0.000 0.278 186 Q C -1.351 174.863 176.000 0.357 0.000 1.097 186 Q CA -1.164 54.783 55.803 0.240 0.000 0.809 186 Q CB 2.798 31.601 28.738 0.109 0.000 1.391 186 Q HN 0.924 nan 8.270 nan 0.000 0.428 187 T N -0.466 114.282 114.554 0.324 0.000 2.802 187 T HA 0.422 4.772 4.350 -0.000 0.000 0.311 187 T C -1.005 173.804 174.700 0.181 0.000 1.405 187 T CA -0.453 61.804 62.100 0.262 0.000 1.016 187 T CB 1.471 70.550 68.868 0.351 0.000 1.352 187 T HN 0.642 nan 8.240 nan 0.000 0.498 188 R N 0.692 121.260 120.500 0.113 0.000 2.565 188 R HA 0.291 4.631 4.340 -0.000 0.000 0.347 188 R C 1.465 177.787 176.300 0.036 0.000 1.010 188 R CA -0.181 55.985 56.100 0.110 0.000 1.126 188 R CB 0.427 30.787 30.300 0.101 0.000 1.331 188 R HN 0.462 nan 8.270 nan 0.000 0.552 189 K N 0.400 120.761 120.400 -0.066 0.000 2.305 189 K HA 0.088 4.408 4.320 -0.000 0.000 0.199 189 K C 0.410 176.879 176.600 -0.218 0.000 1.047 189 K CA 0.585 56.762 56.287 -0.183 0.000 0.976 189 K CB 0.580 32.870 32.500 -0.351 0.000 0.765 189 K HN -0.097 nan 8.250 nan 0.000 0.474 190 V N 2.801 122.597 119.914 -0.196 0.000 2.389 190 V HA 0.088 4.208 4.120 -0.000 0.000 0.264 190 V C 0.675 176.659 176.094 -0.183 0.000 1.049 190 V CA 0.160 62.347 62.300 -0.188 0.000 0.932 190 V CB 0.960 32.660 31.823 -0.203 0.000 1.011 190 V HN 0.205 nan 8.190 nan 0.000 0.475 191 K N 3.403 123.676 120.400 -0.212 0.000 2.474 191 K HA 0.137 4.457 4.320 -0.000 0.000 0.204 191 K C 1.644 178.101 176.600 -0.238 0.000 1.220 191 K CA 0.347 56.425 56.287 -0.348 0.000 0.966 191 K CB 0.312 32.519 32.500 -0.490 0.000 1.049 191 K HN 0.661 nan 8.250 nan 0.000 0.554 192 F N 1.568 121.451 119.950 -0.112 0.000 2.202 192 F HA -0.015 4.512 4.527 -0.000 0.000 0.301 192 F C 0.959 176.800 175.800 0.068 0.000 1.082 192 F CA 0.187 58.171 58.000 -0.026 0.000 1.313 192 F CB -0.900 38.087 39.000 -0.022 0.000 1.024 192 F HN -0.225 nan 8.300 nan 0.000 0.495 197 P HA 0.544 nan 4.420 nan 0.000 0.275 197 P C -1.122 176.363 177.300 0.309 0.000 1.228 197 P CA -0.090 63.075 63.100 0.108 0.000 0.786 197 P CB 0.061 31.780 31.700 0.032 0.000 0.927 198 F N -1.246 118.867 119.950 0.271 0.000 2.643 198 F HA 0.689 5.216 4.527 -0.000 0.000 0.314 198 F C -0.379 175.616 175.800 0.325 0.000 1.096 198 F CA -1.561 56.637 58.000 0.331 0.000 0.953 198 F CB 1.388 40.689 39.000 0.503 0.000 1.345 198 F HN -0.000 nan 8.300 nan 0.000 0.468 199 R N 1.380 122.195 120.500 0.525 0.000 2.486 199 R HA 0.764 5.104 4.340 -0.000 0.000 0.286 199 R C -1.191 175.541 176.300 0.721 0.000 0.999 199 R CA -0.756 55.626 56.100 0.470 0.000 0.993 199 R CB 1.866 32.348 30.300 0.303 0.000 1.084 199 R HN 0.662 nan 8.270 nan 0.000 0.487 200 I N 1.119 122.068 120.570 0.632 0.000 2.433 200 I HA 0.613 4.783 4.170 -0.000 0.000 0.292 200 I C 0.344 176.751 176.117 0.484 0.000 1.001 200 I CA -0.409 61.245 61.300 0.590 0.000 1.119 200 I CB 2.199 40.459 38.000 0.434 0.000 1.289 200 I HN 0.808 nan 8.210 nan 0.000 0.438 201 G N 2.756 111.674 108.800 0.196 0.000 2.548 201 G HA2 0.584 4.544 3.960 -0.000 0.000 0.301 201 G HA3 0.584 4.544 3.960 -0.000 0.000 0.301 201 G C -1.638 173.001 174.900 -0.435 0.000 1.349 201 G CA -0.351 44.542 45.100 -0.345 0.000 0.792 201 G HN 0.482 nan 8.290 nan 0.000 0.481 202 T N -1.322 112.806 114.554 -0.710 0.000 2.894 202 T HA 0.781 5.131 4.350 -0.000 0.000 0.309 202 T C -0.695 173.670 174.700 -0.559 0.000 1.208 202 T CA 0.461 62.076 62.100 -0.809 0.000 1.016 202 T CB 1.469 69.546 68.868 -1.319 0.000 1.192 202 T HN 1.940 nan 8.240 nan 0.000 0.491 203 S N 1.385 116.828 115.700 -0.429 0.000 2.596 203 S HA 0.949 5.419 4.470 -0.000 0.000 0.270 203 S C -1.070 173.352 174.600 -0.297 0.000 1.155 203 S CA -0.433 57.642 58.200 -0.209 0.000 0.827 203 S CB 1.444 64.689 63.200 0.075 0.000 1.130 203 S HN 1.511 nan 8.310 nan 0.000 0.467 204 A N 0.804 123.507 122.820 -0.195 0.000 2.609 204 A HA 0.899 5.219 4.320 -0.000 0.000 0.291 204 A C -1.537 176.007 177.584 -0.067 0.000 1.096 204 A CA -0.766 51.109 52.037 -0.271 0.000 0.684 204 A CB 1.332 20.066 19.000 -0.444 0.000 1.282 204 A HN 1.446 nan 8.150 nan 0.000 0.412 205 I N 1.097 121.647 120.570 -0.034 0.000 2.722 205 I HA 0.475 4.645 4.170 -0.000 0.000 0.295 205 I C -1.231 175.006 176.117 0.200 0.000 1.161 205 I CA -0.657 60.687 61.300 0.072 0.000 1.032 205 I CB 2.148 40.154 38.000 0.009 0.000 1.244 205 I HN 1.029 nan 8.210 nan 0.000 0.421 206 N N 3.962 122.791 118.700 0.215 0.000 3.061 206 N HA 0.603 5.343 4.740 -0.000 0.000 0.346 206 N C -1.398 174.159 175.510 0.078 0.000 1.392 206 N CA -0.415 52.774 53.050 0.232 0.000 0.762 206 N CB 0.643 39.249 38.487 0.198 0.000 1.367 206 N HN 0.585 nan 8.380 nan 0.000 0.607 207 D N -2.800 117.598 120.400 -0.003 0.000 2.846 207 D HA 0.509 5.149 4.640 -0.000 0.000 0.273 207 D C 0.562 176.798 176.300 -0.106 0.000 1.145 207 D CA -0.280 53.688 54.000 -0.054 0.000 1.091 207 D CB 0.080 40.845 40.800 -0.058 0.000 1.364 207 D HN 0.542 nan 8.370 nan 0.000 0.613 208 A N -0.455 122.297 122.820 -0.114 0.000 2.125 208 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 208 A C 1.829 179.305 177.584 -0.180 0.000 1.156 208 A CA 1.598 53.566 52.037 -0.115 0.000 0.671 208 A CB -0.985 17.965 19.000 -0.082 0.000 0.794 208 A HN 0.399 nan 8.150 nan 0.000 0.459 209 S N -1.054 114.445 115.700 -0.334 0.000 2.515 209 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 209 S C 0.873 175.232 174.600 -0.400 0.000 0.987 209 S CA 0.849 58.737 58.200 -0.520 0.000 0.936 209 S CB -0.145 62.276 63.200 -1.299 0.000 0.766 209 S HN 0.638 nan 8.310 nan 0.000 0.528 210 K N 1.142 121.384 120.400 -0.264 0.000 3.251 210 K HA -0.169 4.151 4.320 -0.000 0.000 0.282 210 K C -0.332 176.197 176.600 -0.118 0.000 1.201 210 K CA 0.233 56.441 56.287 -0.131 0.000 0.827 210 K CB -1.382 31.070 32.500 -0.081 0.000 1.286 210 K HN 0.545 nan 8.250 nan 0.000 0.503 211 E N 0.913 121.011 120.200 -0.170 0.000 2.652 211 E HA -0.042 4.308 4.350 -0.000 0.000 0.255 211 E C -0.620 175.842 176.600 -0.231 0.000 0.952 211 E CA 0.425 56.714 56.400 -0.185 0.000 0.947 211 E CB 0.588 30.136 29.700 -0.253 0.000 0.912 211 E HN 0.218 nan 8.360 nan 0.000 0.489 212 S N 5.082 120.667 115.700 -0.192 0.000 2.434 212 S HA 0.288 4.758 4.470 -0.000 0.000 0.318 212 S C -1.055 173.504 174.600 -0.068 0.000 1.062 212 S CA -0.725 57.448 58.200 -0.045 0.000 1.116 212 S CB -0.077 63.185 63.200 0.102 0.000 0.977 212 S HN 0.367 nan 8.310 nan 0.000 0.480 213 F N 3.423 123.465 119.950 0.152 0.000 2.420 213 F HA 0.443 4.969 4.527 -0.000 0.000 0.352 213 F C 0.957 176.840 175.800 0.138 0.000 1.108 213 F CA -0.400 57.687 58.000 0.145 0.000 1.162 213 F CB 0.980 40.015 39.000 0.058 0.000 1.118 213 F HN 0.478 nan 8.300 nan 0.000 0.510 214 E N 3.795 124.209 120.200 0.356 0.000 2.314 214 E HA 0.483 4.833 4.350 -0.000 0.000 0.272 214 E C -1.301 175.485 176.600 0.310 0.000 0.884 214 E CA -0.847 55.719 56.400 0.276 0.000 0.753 214 E CB 2.773 32.599 29.700 0.210 0.000 1.213 214 E HN 0.233 nan 8.360 nan 0.000 0.432 215 I N 3.424 124.168 120.570 0.290 0.000 2.362 215 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 215 I C 0.448 176.717 176.117 0.254 0.000 0.994 215 I CA -0.380 61.120 61.300 0.332 0.000 1.158 215 I CB 1.282 39.491 38.000 0.349 0.000 1.315 215 I HN 0.595 nan 8.210 nan 0.000 0.451 216 L N 5.746 127.087 121.223 0.196 0.000 2.408 216 L HA 0.237 4.577 4.340 -0.000 0.000 0.215 216 L C 0.521 177.416 176.870 0.041 0.000 1.081 216 L CA 1.029 55.917 54.840 0.081 0.000 0.840 216 L CB -0.037 42.047 42.059 0.042 0.000 1.002 216 L HN 0.530 nan 8.230 nan 0.000 0.468 217 K N -0.656 119.793 120.400 0.082 0.000 2.587 217 K HA 0.565 4.885 4.320 -0.000 0.000 0.276 217 K C -1.450 175.136 176.600 -0.024 0.000 0.956 217 K CA -0.563 55.709 56.287 -0.024 0.000 0.857 217 K CB 2.551 35.004 32.500 -0.078 0.000 1.431 217 K HN -0.249 nan 8.250 nan 0.000 0.420 218 M N 2.449 121.928 119.600 -0.202 0.000 2.294 218 M HA 0.374 4.854 4.480 -0.000 0.000 0.280 218 M C -2.223 173.835 176.300 -0.404 0.000 1.085 218 M CA -0.300 54.759 55.300 -0.401 0.000 0.969 218 M CB 1.878 34.063 32.600 -0.691 0.000 1.770 218 M HN 0.636 nan 8.290 nan 0.000 0.485 219 K N 3.965 124.114 120.400 -0.417 0.000 2.422 219 K HA 0.690 5.010 4.320 -0.000 0.000 0.251 219 K C -1.496 174.922 176.600 -0.303 0.000 0.933 219 K CA -0.800 55.217 56.287 -0.450 0.000 0.798 219 K CB 3.540 35.666 32.500 -0.624 0.000 1.238 219 K HN 0.763 nan 8.250 nan 0.000 0.428 220 L N 2.912 123.980 121.223 -0.258 0.000 2.334 220 L HA 0.540 4.880 4.340 -0.000 0.000 0.276 220 L C -1.627 175.151 176.870 -0.153 0.000 1.014 220 L CA -0.573 54.181 54.840 -0.143 0.000 0.815 220 L CB 0.877 42.816 42.059 -0.200 0.000 1.268 220 L HN 0.579 nan 8.230 nan 0.000 0.428 221 Y N 2.055 122.366 120.300 0.018 0.000 2.446 221 Y HA 0.305 4.854 4.550 -0.000 0.000 0.345 221 Y C -0.005 175.934 175.900 0.065 0.000 0.984 221 Y CA -0.990 57.159 58.100 0.081 0.000 1.058 221 Y CB 1.524 40.039 38.460 0.091 0.000 1.220 221 Y HN 0.506 nan 8.280 nan 0.000 0.455 222 D N 2.519 123.064 120.400 0.242 0.000 2.856 222 D HA 0.295 4.935 4.640 -0.000 0.000 0.242 222 D C 0.366 176.767 176.300 0.169 0.000 1.226 222 D CA 0.383 54.513 54.000 0.217 0.000 0.855 222 D CB 0.012 40.916 40.800 0.174 0.000 1.065 222 D HN 0.815 nan 8.370 nan 0.000 0.462 223 G N -1.491 107.409 108.800 0.166 0.000 2.441 223 G HA2 0.299 4.258 3.960 -0.000 0.000 0.294 223 G HA3 0.299 4.258 3.960 -0.000 0.000 0.294 223 G C -1.271 173.660 174.900 0.052 0.000 1.393 223 G CA -0.728 44.427 45.100 0.092 0.000 0.796 223 G HN -0.020 nan 8.290 nan 0.000 0.494 224 V N 0.868 120.785 119.914 0.005 0.000 2.498 224 V HA 0.508 4.628 4.120 -0.000 0.000 0.279 224 V C 0.584 176.638 176.094 -0.066 0.000 1.048 224 V CA -0.302 61.977 62.300 -0.035 0.000 0.967 224 V CB 0.444 32.245 31.823 -0.037 0.000 0.988 224 V HN 0.772 nan 8.190 nan 0.000 0.473 225 I N 0.000 120.496 120.570 -0.123 0.000 2.984 225 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 225 I CA 0.000 61.212 61.300 -0.147 0.000 1.566 225 I CB 0.000 37.822 38.000 -0.296 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494