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 2f7s_1_A DATA FIRST_RESID 5 DATA SEQUENCE DYDYLIKLLA LGDSGVGKTT FLYRYTDNKF NPKFITTVGI DFREKRVVYN DATA SEQUENCE AXXXXXXXGK AFKVHLQLWD TAGQERFRSL TTAFFRDAMG FLLMFDLTSQ DATA SEQUENCE QSFLNVRNWM SQLQANAYcE NPDIVLIGNK ADLPDQREVN ERQARELADK DATA SEQUENCE YGIPYFETSA ATGQNVEKAV ETLLDLIMKR MEQcVE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.275 176.300 -0.041 0.000 2.045 5 D CA 0.000 53.929 54.000 -0.118 0.000 0.868 5 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 6 Y N -0.254 120.021 120.300 -0.041 0.000 2.524 6 Y HA 0.607 5.156 4.550 -0.000 0.000 0.344 6 Y C 0.705 176.545 175.900 -0.099 0.000 1.012 6 Y CA -0.862 57.212 58.100 -0.043 0.000 1.068 6 Y CB 0.810 39.262 38.460 -0.014 0.000 1.249 6 Y HN -0.416 nan 8.280 nan 0.000 0.468 7 D N 0.976 121.460 120.400 0.140 0.000 2.144 7 D HA -0.031 4.609 4.640 -0.001 0.000 0.207 7 D C -0.565 175.545 176.300 -0.317 0.000 0.970 7 D CA 1.723 55.613 54.000 -0.183 0.000 0.853 7 D CB 0.073 40.729 40.800 -0.241 0.000 1.007 7 D HN 0.555 nan 8.370 nan 0.000 0.469 8 Y N -0.125 120.315 120.300 0.234 0.000 2.391 8 Y HA 0.372 4.922 4.550 -0.000 0.000 0.341 8 Y C -0.516 175.321 175.900 -0.104 0.000 0.965 8 Y CA -1.212 56.951 58.100 0.105 0.000 1.067 8 Y CB 2.138 40.626 38.460 0.045 0.000 1.199 8 Y HN -0.208 nan 8.280 nan 0.000 0.450 9 L N 5.355 126.596 121.223 0.031 0.000 2.264 9 L HA 0.544 4.883 4.340 -0.001 0.000 0.289 9 L C -1.340 175.521 176.870 -0.016 0.000 1.044 9 L CA -0.298 54.440 54.840 -0.170 0.000 0.807 9 L CB 0.239 42.193 42.059 -0.176 0.000 1.192 9 L HN 0.452 nan 8.230 nan 0.000 0.425 10 I N 5.560 126.107 120.570 -0.040 0.000 2.382 10 I HA 0.298 4.468 4.170 -0.001 0.000 0.285 10 I C -0.108 175.990 176.117 -0.031 0.000 1.007 10 I CA -0.538 60.747 61.300 -0.024 0.000 1.142 10 I CB 1.434 39.420 38.000 -0.023 0.000 1.289 10 I HN 0.648 nan 8.210 nan 0.000 0.453 11 K N 7.697 128.075 120.400 -0.036 0.000 2.285 11 K HA 0.584 4.903 4.320 -0.001 0.000 0.286 11 K C -1.158 175.408 176.600 -0.056 0.000 1.072 11 K CA -0.331 55.929 56.287 -0.046 0.000 0.913 11 K CB 0.782 33.248 32.500 -0.057 0.000 1.067 11 K HN 0.533 nan 8.250 nan 0.000 0.479 12 L N 5.091 126.286 121.223 -0.046 0.000 2.322 12 L HA 0.580 4.919 4.340 -0.001 0.000 0.269 12 L C -0.546 176.287 176.870 -0.062 0.000 1.012 12 L CA -1.301 53.520 54.840 -0.033 0.000 0.815 12 L CB 1.431 43.480 42.059 -0.016 0.000 1.295 12 L HN 0.509 nan 8.230 nan 0.000 0.438 13 L N 1.155 122.372 121.223 -0.010 0.000 2.381 13 L HA 0.714 5.053 4.340 -0.001 0.000 0.268 13 L C -0.294 176.587 176.870 0.018 0.000 0.997 13 L CA -0.748 54.041 54.840 -0.085 0.000 0.818 13 L CB 2.016 43.905 42.059 -0.283 0.000 1.310 13 L HN 0.651 nan 8.230 nan 0.000 0.416 14 A N 4.195 127.038 122.820 0.038 0.000 2.260 14 A HA 0.790 5.109 4.320 -0.001 0.000 0.308 14 A C -0.614 176.949 177.584 -0.035 0.000 1.254 14 A CA -0.276 51.749 52.037 -0.020 0.000 0.874 14 A CB 0.282 19.275 19.000 -0.013 0.000 1.153 14 A HN 0.636 nan 8.150 nan 0.000 0.527 15 L N 2.137 123.277 121.223 -0.139 0.000 2.333 15 L HA 0.920 5.260 4.340 -0.001 0.000 0.269 15 L C 0.529 177.244 176.870 -0.257 0.000 1.010 15 L CA -0.423 54.262 54.840 -0.258 0.000 0.818 15 L CB 2.396 44.163 42.059 -0.487 0.000 1.306 15 L HN 1.031 nan 8.230 nan 0.000 0.430 16 G N 0.308 108.943 108.800 -0.274 0.000 2.337 16 G HA2 0.067 4.026 3.960 -0.001 0.000 0.310 16 G HA3 0.067 4.026 3.960 -0.001 0.000 0.310 16 G C -1.822 172.997 174.900 -0.135 0.000 1.534 16 G CA -0.984 44.004 45.100 -0.185 0.000 0.982 16 G HN 0.421 nan 8.290 nan 0.000 0.672 17 D N 0.409 120.761 120.400 -0.081 0.000 2.364 17 D HA 0.388 5.027 4.640 -0.001 0.000 0.236 17 D C 1.504 177.784 176.300 -0.033 0.000 1.221 17 D CA 0.898 54.871 54.000 -0.046 0.000 0.891 17 D CB 0.685 41.481 40.800 -0.007 0.000 1.190 17 D HN 0.688 nan 8.370 nan 0.000 0.449 18 S N -0.768 114.917 115.700 -0.024 0.000 2.579 18 S HA 0.409 4.878 4.470 -0.001 0.000 0.275 18 S C 1.452 176.053 174.600 0.000 0.000 1.345 18 S CA -0.181 58.010 58.200 -0.016 0.000 1.031 18 S CB 1.154 64.346 63.200 -0.014 0.000 0.892 18 S HN 0.797 nan 8.310 nan 0.000 0.529 19 G N 0.172 108.975 108.800 0.005 0.000 2.212 19 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.266 19 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.266 19 G C 0.688 175.601 174.900 0.022 0.000 0.978 19 G CA 0.260 45.369 45.100 0.016 0.000 0.632 19 G HN 0.816 nan 8.290 nan 0.000 0.537 20 V N 0.022 119.946 119.914 0.017 0.000 2.407 20 V HA 0.304 4.424 4.120 -0.001 0.000 0.248 20 V C 2.364 178.467 176.094 0.014 0.000 1.055 20 V CA 3.062 65.374 62.300 0.020 0.000 1.049 20 V CB -0.249 31.580 31.823 0.010 0.000 0.662 20 V HN 2.015 nan 8.190 nan 0.000 0.455 21 G N -1.381 107.432 108.800 0.021 0.000 2.321 21 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.174 21 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.174 21 G C 0.696 175.648 174.900 0.087 0.000 1.008 21 G CA 0.251 45.384 45.100 0.056 0.000 0.739 21 G HN 0.366 nan 8.290 nan 0.000 0.502 22 K N 0.210 120.633 120.400 0.038 0.000 2.009 22 K HA -0.074 4.246 4.320 -0.001 0.000 0.210 22 K C 2.507 179.186 176.600 0.132 0.000 1.049 22 K CA 2.016 58.327 56.287 0.041 0.000 0.929 22 K CB -0.349 32.144 32.500 -0.012 0.000 0.714 22 K HN 0.279 nan 8.250 nan 0.000 0.440 23 T N 0.779 115.393 114.554 0.099 0.000 2.777 23 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 23 T C 1.998 176.796 174.700 0.165 0.000 1.040 23 T CA 1.739 63.904 62.100 0.108 0.000 1.141 23 T CB -0.401 68.502 68.868 0.059 0.000 0.868 23 T HN 0.276 nan 8.240 nan 0.000 0.444 24 T N 1.949 116.600 114.554 0.162 0.000 2.643 24 T HA -0.072 4.277 4.350 -0.001 0.000 0.264 24 T C 1.527 176.350 174.700 0.204 0.000 1.045 24 T CA 1.208 63.415 62.100 0.177 0.000 1.155 24 T CB -0.728 68.217 68.868 0.128 0.000 0.863 24 T HN 0.330 nan 8.240 nan 0.000 0.420 25 F N 1.707 121.693 119.950 0.059 0.000 2.063 25 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 25 F C 2.036 177.896 175.800 0.099 0.000 1.105 25 F CA 1.494 59.524 58.000 0.049 0.000 1.215 25 F CB -0.451 38.557 39.000 0.014 0.000 0.972 25 F HN 0.070 nan 8.300 nan 0.000 0.483 26 L N -1.401 120.050 121.223 0.381 0.000 2.017 26 L HA -0.268 4.072 4.340 -0.001 0.000 0.208 26 L C 2.372 179.408 176.870 0.277 0.000 1.073 26 L CA 1.570 56.604 54.840 0.323 0.000 0.745 26 L CB -1.076 41.144 42.059 0.268 0.000 0.894 26 L HN 0.267 nan 8.230 nan 0.000 0.432 27 Y N 1.200 121.549 120.300 0.081 0.000 2.200 27 Y HA -0.244 4.305 4.550 -0.001 0.000 0.290 27 Y C 2.757 178.654 175.900 -0.006 0.000 1.137 27 Y CA 1.469 59.590 58.100 0.035 0.000 1.163 27 Y CB -0.440 38.034 38.460 0.023 0.000 0.988 27 Y HN 0.002 nan 8.280 nan 0.000 0.518 28 R N -0.344 120.097 120.500 -0.097 0.000 2.117 28 R HA -0.255 4.084 4.340 -0.001 0.000 0.243 28 R C 2.153 178.328 176.300 -0.209 0.000 1.143 28 R CA 2.198 58.147 56.100 -0.250 0.000 0.968 28 R CB -1.410 28.761 30.300 -0.215 0.000 0.863 28 R HN 0.535 nan 8.270 nan 0.000 0.444 29 Y N 0.218 120.367 120.300 -0.252 0.000 2.201 29 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 29 Y C 2.200 178.036 175.900 -0.106 0.000 1.119 29 Y CA 2.125 60.090 58.100 -0.226 0.000 1.127 29 Y CB -0.623 37.680 38.460 -0.261 0.000 1.019 29 Y HN 0.242 nan 8.280 nan 0.000 0.514 30 T N -2.240 112.226 114.554 -0.147 0.000 2.777 30 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 30 T C 0.924 175.542 174.700 -0.137 0.000 1.040 30 T CA 1.036 63.040 62.100 -0.161 0.000 1.141 30 T CB -0.691 68.240 68.868 0.105 0.000 0.868 30 T HN 0.387 nan 8.240 nan 0.000 0.444 31 D N 2.401 122.751 120.400 -0.083 0.000 2.686 31 D HA -0.145 4.494 4.640 -0.001 0.000 0.235 31 D C -0.358 175.980 176.300 0.064 0.000 1.160 31 D CA 1.013 54.957 54.000 -0.094 0.000 0.645 31 D CB -1.521 39.167 40.800 -0.188 0.000 1.039 31 D HN 0.932 nan 8.370 nan 0.000 0.423 32 N N -1.562 117.264 118.700 0.210 0.000 2.708 32 N HA 0.420 5.159 4.740 -0.001 0.000 0.257 32 N C -0.354 175.275 175.510 0.199 0.000 1.373 32 N CA -0.857 52.303 53.050 0.184 0.000 0.843 32 N CB 0.953 39.506 38.487 0.110 0.000 1.503 32 N HN -0.073 nan 8.380 nan 0.000 0.504 33 K N -0.176 120.300 120.400 0.126 0.000 2.358 33 K HA 0.257 4.577 4.320 -0.001 0.000 0.197 33 K C -0.434 176.197 176.600 0.051 0.000 1.025 33 K CA -0.334 55.963 56.287 0.016 0.000 1.104 33 K CB -0.022 32.472 32.500 -0.010 0.000 0.855 33 K HN 0.416 nan 8.250 nan 0.000 0.531 34 F N 2.430 122.368 119.950 -0.021 0.000 2.543 34 F HA 0.152 4.678 4.527 -0.001 0.000 0.375 34 F C 0.057 175.843 175.800 -0.024 0.000 1.075 34 F CA -0.132 57.857 58.000 -0.019 0.000 1.225 34 F CB 0.384 39.385 39.000 0.001 0.000 1.099 34 F HN -0.024 nan 8.300 nan 0.000 0.561 35 N N 5.864 124.148 118.700 -0.693 0.000 2.968 35 N HA 0.239 4.978 4.740 -0.001 0.000 0.192 35 N C -3.027 172.179 175.510 -0.506 0.000 1.357 35 N CA -1.029 51.713 53.050 -0.513 0.000 1.069 35 N CB 0.188 38.519 38.487 -0.260 0.000 1.596 35 N HN 0.173 nan 8.380 nan 0.000 0.588 36 P HA 0.137 nan 4.420 nan 0.000 0.266 36 P C -0.775 176.191 177.300 -0.557 0.000 1.193 36 P CA 0.497 63.269 63.100 -0.546 0.000 0.770 36 P CB 0.596 31.994 31.700 -0.503 0.000 0.836 37 K N 1.792 121.803 120.400 -0.648 0.000 2.427 37 K HA 0.497 4.817 4.320 -0.001 0.000 0.252 37 K C -1.123 175.059 176.600 -0.697 0.000 0.931 37 K CA -0.449 55.520 56.287 -0.530 0.000 0.793 37 K CB 1.580 33.922 32.500 -0.263 0.000 1.211 37 K HN 0.255 nan 8.250 nan 0.000 0.426 38 F N 3.220 123.157 119.950 -0.021 0.000 2.382 38 F HA 0.488 5.014 4.527 -0.001 0.000 0.361 38 F C -0.039 175.761 175.800 0.000 0.000 1.109 38 F CA -0.683 57.314 58.000 -0.005 0.000 1.031 38 F CB 0.765 39.767 39.000 0.004 0.000 1.234 38 F HN 0.199 nan 8.300 nan 0.000 0.445 39 I N 1.901 122.536 120.570 0.108 0.000 2.569 39 I HA 0.573 4.743 4.170 -0.001 0.000 0.296 39 I C -0.242 175.925 176.117 0.083 0.000 1.028 39 I CA -0.364 60.981 61.300 0.074 0.000 1.082 39 I CB 2.593 40.604 38.000 0.019 0.000 1.264 39 I HN 0.555 nan 8.210 nan 0.000 0.429 40 T N 2.911 117.518 114.554 0.089 0.000 2.883 40 T HA 0.552 4.901 4.350 -0.001 0.000 0.301 40 T C -0.862 173.883 174.700 0.075 0.000 1.158 40 T CA -0.453 61.700 62.100 0.089 0.000 1.007 40 T CB 1.530 70.469 68.868 0.119 0.000 1.186 40 T HN 0.683 nan 8.240 nan 0.000 0.499 41 T N 0.444 115.032 114.554 0.056 0.000 2.824 41 T HA 0.761 5.110 4.350 -0.001 0.000 0.280 41 T C -0.022 174.696 174.700 0.029 0.000 0.995 41 T CA -0.571 61.549 62.100 0.034 0.000 1.009 41 T CB 0.926 69.805 68.868 0.018 0.000 0.955 41 T HN 0.839 nan 8.240 nan 0.000 0.452 42 V N -0.222 119.690 119.914 -0.002 0.000 2.960 42 V HA 1.075 5.194 4.120 -0.001 0.000 0.315 42 V C 0.225 176.300 176.094 -0.032 0.000 1.087 42 V CA -0.490 61.791 62.300 -0.031 0.000 0.982 42 V CB 1.352 33.101 31.823 -0.124 0.000 1.039 42 V HN 1.436 nan 8.190 nan 0.000 0.437 43 G N 1.141 109.928 108.800 -0.023 0.000 2.600 43 G HA2 0.773 4.732 3.960 -0.001 0.000 0.293 43 G HA3 0.773 4.732 3.960 -0.001 0.000 0.293 43 G C -1.478 173.439 174.900 0.028 0.000 1.408 43 G CA -0.207 44.893 45.100 -0.000 0.000 0.782 43 G HN 1.659 nan 8.290 nan 0.000 0.482 44 I N -2.156 118.457 120.570 0.071 0.000 3.074 44 I HA 0.971 5.140 4.170 -0.001 0.000 0.310 44 I C -1.553 174.637 176.117 0.121 0.000 1.153 44 I CA -1.214 60.172 61.300 0.144 0.000 0.993 44 I CB 2.876 41.031 38.000 0.259 0.000 1.237 44 I HN 0.754 nan 8.210 nan 0.000 0.443 45 D N 1.525 121.994 120.400 0.115 0.000 2.653 45 D HA 0.617 5.257 4.640 -0.001 0.000 0.258 45 D C -1.136 175.009 176.300 -0.259 0.000 1.252 45 D CA -0.642 53.278 54.000 -0.134 0.000 0.777 45 D CB 1.534 42.235 40.800 -0.166 0.000 1.339 45 D HN 0.664 nan 8.370 nan 0.000 0.422 46 F N -1.811 117.741 119.950 -0.663 0.000 2.620 46 F HA 0.829 5.355 4.527 -0.001 0.000 0.320 46 F C -0.408 175.141 175.800 -0.418 0.000 1.069 46 F CA -1.180 56.362 58.000 -0.764 0.000 0.953 46 F CB 1.613 39.673 39.000 -1.568 0.000 1.322 46 F HN 0.271 nan 8.300 nan 0.000 0.479 47 R N 0.273 120.724 120.500 -0.082 0.000 2.919 47 R HA 0.609 4.948 4.340 -0.001 0.000 0.260 47 R C -1.373 174.947 176.300 0.033 0.000 1.067 47 R CA -1.112 54.950 56.100 -0.063 0.000 1.003 47 R CB 2.323 32.590 30.300 -0.054 0.000 1.192 47 R HN 0.771 nan 8.270 nan 0.000 0.488 48 E N 0.570 120.781 120.200 0.017 0.000 2.288 48 E HA 0.362 4.711 4.350 -0.001 0.000 0.268 48 E C -1.444 175.179 176.600 0.037 0.000 0.885 48 E CA -0.894 55.518 56.400 0.020 0.000 0.767 48 E CB 2.306 32.067 29.700 0.101 0.000 1.220 48 E HN 0.106 nan 8.360 nan 0.000 0.427 49 K N 1.872 122.296 120.400 0.040 0.000 2.553 49 K HA 0.307 4.627 4.320 -0.001 0.000 0.250 49 K C -1.554 175.118 176.600 0.120 0.000 0.953 49 K CA -0.707 55.622 56.287 0.069 0.000 0.800 49 K CB 1.096 33.620 32.500 0.041 0.000 1.243 49 K HN 0.198 nan 8.250 nan 0.000 0.435 50 R N 2.590 123.176 120.500 0.144 0.000 2.298 50 R HA 0.460 4.799 4.340 -0.001 0.000 0.310 50 R C -0.807 175.560 176.300 0.111 0.000 1.068 50 R CA -0.596 55.598 56.100 0.157 0.000 0.957 50 R CB 0.975 31.341 30.300 0.110 0.000 1.003 50 R HN 0.445 nan 8.270 nan 0.000 0.454 51 V N 3.612 123.598 119.914 0.119 0.000 2.789 51 V HA 0.354 4.473 4.120 -0.001 0.000 0.311 51 V C -0.461 175.716 176.094 0.138 0.000 1.073 51 V CA -0.889 61.478 62.300 0.111 0.000 0.921 51 V CB 2.902 34.784 31.823 0.097 0.000 1.009 51 V HN 0.409 nan 8.190 nan 0.000 0.426 52 V N 4.558 124.552 119.914 0.134 0.000 2.407 52 V HA 0.433 4.552 4.120 -0.001 0.000 0.278 52 V C -0.873 175.354 176.094 0.222 0.000 1.037 52 V CA -0.622 61.769 62.300 0.152 0.000 0.900 52 V CB 1.095 32.970 31.823 0.088 0.000 0.983 52 V HN 0.759 nan 8.190 nan 0.000 0.459 53 Y N 5.735 126.111 120.300 0.126 0.000 2.391 53 Y HA 0.550 5.099 4.550 -0.001 0.000 0.341 53 Y C -0.178 175.848 175.900 0.211 0.000 0.965 53 Y CA -1.197 56.989 58.100 0.144 0.000 1.067 53 Y CB 1.854 40.396 38.460 0.136 0.000 1.199 53 Y HN 0.794 nan 8.280 nan 0.000 0.450 54 N N 4.927 123.331 118.700 -0.494 0.000 2.314 54 N HA 0.691 5.430 4.740 -0.001 0.000 0.294 54 N C -0.901 174.210 175.510 -0.664 0.000 1.029 54 N CA -0.806 51.985 53.050 -0.431 0.000 0.845 54 N CB 2.341 40.708 38.487 -0.200 0.000 1.321 54 N HN 0.720 nan 8.380 nan 0.000 0.481 64 K N 0.252 120.574 120.400 -0.132 0.000 2.548 64 K HA 0.308 4.628 4.320 -0.001 0.000 0.277 64 K C 0.333 176.654 176.600 -0.465 0.000 1.001 64 K CA 0.798 56.914 56.287 -0.286 0.000 1.102 64 K CB 0.094 32.416 32.500 -0.296 0.000 0.848 64 K HN 0.874 nan 8.250 nan 0.000 0.487 65 A N 5.286 127.815 122.820 -0.485 0.000 2.260 65 A HA 0.509 4.828 4.320 -0.001 0.000 0.308 65 A C -1.127 176.180 177.584 -0.463 0.000 1.254 65 A CA -0.627 51.195 52.037 -0.358 0.000 0.874 65 A CB 0.155 19.051 19.000 -0.175 0.000 1.153 65 A HN 0.571 nan 8.150 nan 0.000 0.527 66 F N 1.543 121.516 119.950 0.039 0.000 2.458 66 F HA 0.375 4.901 4.527 -0.001 0.000 0.336 66 F C 0.550 176.415 175.800 0.108 0.000 1.114 66 F CA -0.525 57.531 58.000 0.093 0.000 0.987 66 F CB 2.196 41.298 39.000 0.170 0.000 1.130 66 F HN 0.439 nan 8.300 nan 0.000 0.458 67 K N 3.348 123.894 120.400 0.243 0.000 2.250 67 K HA 0.405 4.725 4.320 -0.001 0.000 0.285 67 K C -0.914 175.798 176.600 0.186 0.000 1.097 67 K CA -0.365 56.025 56.287 0.171 0.000 0.913 67 K CB 0.916 33.476 32.500 0.100 0.000 1.179 67 K HN 0.343 nan 8.250 nan 0.000 0.462 68 V N 3.445 123.471 119.914 0.188 0.000 2.383 68 V HA 0.028 4.147 4.120 -0.001 0.000 0.275 68 V C -0.172 176.028 176.094 0.176 0.000 1.036 68 V CA -0.776 61.616 62.300 0.154 0.000 0.889 68 V CB 0.599 32.487 31.823 0.108 0.000 0.985 68 V HN 0.646 nan 8.190 nan 0.000 0.459 69 H N 5.664 124.760 119.070 0.044 0.000 2.820 69 H HA 0.418 4.973 4.556 -0.001 0.000 0.278 69 H C -0.412 174.933 175.328 0.028 0.000 1.142 69 H CA -0.464 55.607 56.048 0.037 0.000 1.346 69 H CB 0.265 30.047 29.762 0.034 0.000 1.438 69 H HN 0.561 nan 8.280 nan 0.000 0.473 70 L N 5.111 126.307 121.223 -0.045 0.000 2.367 70 L HA 0.192 4.531 4.340 -0.001 0.000 0.275 70 L C 0.265 177.014 176.870 -0.202 0.000 1.129 70 L CA -0.053 54.729 54.840 -0.097 0.000 0.839 70 L CB 0.729 42.776 42.059 -0.021 0.000 1.133 70 L HN 0.659 nan 8.230 nan 0.000 0.453 71 Q N 4.894 124.610 119.800 -0.140 0.000 2.309 71 Q HA 0.508 4.847 4.340 -0.001 0.000 0.270 71 Q C -1.970 174.072 176.000 0.070 0.000 1.023 71 Q CA -0.835 54.905 55.803 -0.105 0.000 0.758 71 Q CB 1.749 30.341 28.738 -0.243 0.000 1.247 71 Q HN 0.511 nan 8.270 nan 0.000 0.455 72 L N 3.871 125.133 121.223 0.066 0.000 2.298 72 L HA 0.570 4.910 4.340 -0.001 0.000 0.284 72 L C -0.998 175.975 176.870 0.172 0.000 1.013 72 L CA -0.244 54.682 54.840 0.145 0.000 0.824 72 L CB 0.541 42.642 42.059 0.071 0.000 1.221 72 L HN 0.580 nan 8.230 nan 0.000 0.418 73 W N 1.599 122.930 121.300 0.052 0.000 2.436 73 W HA 0.635 5.295 4.660 -0.000 0.000 0.347 73 W C 0.080 176.626 176.519 0.045 0.000 1.136 73 W CA -0.257 57.138 57.345 0.083 0.000 1.286 73 W CB 0.907 30.404 29.460 0.062 0.000 1.253 73 W HN 0.363 nan 8.180 nan 0.000 0.617 74 D N -0.736 119.832 120.400 0.279 0.000 2.602 74 D HA 0.440 5.079 4.640 -0.001 0.000 0.236 74 D C -0.750 175.636 176.300 0.142 0.000 1.209 74 D CA -0.422 53.671 54.000 0.154 0.000 0.831 74 D CB 1.714 42.561 40.800 0.078 0.000 1.478 74 D HN 0.282 nan 8.370 nan 0.000 0.438 75 T N -0.930 113.678 114.554 0.091 0.000 2.948 75 T HA 0.933 5.282 4.350 -0.001 0.000 0.285 75 T C -0.428 174.296 174.700 0.040 0.000 1.019 75 T CA -0.670 61.468 62.100 0.064 0.000 1.013 75 T CB 1.614 70.507 68.868 0.042 0.000 1.117 75 T HN 0.589 nan 8.240 nan 0.000 0.533 76 A N -0.940 121.895 122.820 0.025 0.000 2.574 76 A HA 0.795 5.115 4.320 -0.001 0.000 0.297 76 A C 0.721 178.317 177.584 0.020 0.000 1.062 76 A CA -0.256 51.794 52.037 0.021 0.000 0.686 76 A CB 0.731 19.739 19.000 0.013 0.000 1.285 76 A HN 2.333 nan 8.150 nan 0.000 0.403 77 G N 0.888 109.710 108.800 0.037 0.000 2.148 77 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.254 77 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.254 77 G C 0.988 175.948 174.900 0.101 0.000 0.981 77 G CA 1.170 46.307 45.100 0.061 0.000 0.670 77 G HN 1.452 nan 8.290 nan 0.000 0.528 78 Q N 0.511 120.361 119.800 0.084 0.000 2.030 78 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 78 Q C 2.113 178.210 176.000 0.161 0.000 0.986 78 Q CA 2.240 58.118 55.803 0.126 0.000 0.843 78 Q CB -0.502 28.287 28.738 0.085 0.000 0.904 78 Q HN 0.765 nan 8.270 nan 0.000 0.420 79 E N 1.097 121.361 120.200 0.105 0.000 2.110 79 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 79 E C 2.148 178.803 176.600 0.091 0.000 0.988 79 E CA 1.226 57.678 56.400 0.087 0.000 0.804 79 E CB -0.173 29.562 29.700 0.058 0.000 0.745 79 E HN 0.366 nan 8.360 nan 0.000 0.458 80 R N -1.022 119.541 120.500 0.105 0.000 2.148 80 R HA -0.024 4.315 4.340 -0.001 0.000 0.223 80 R C 2.057 178.433 176.300 0.126 0.000 1.088 80 R CA 1.177 57.335 56.100 0.097 0.000 0.985 80 R CB -0.370 29.987 30.300 0.095 0.000 0.880 80 R HN 0.276 nan 8.270 nan 0.000 0.451 81 F N 1.629 121.594 119.950 0.024 0.000 2.113 81 F HA -0.133 4.393 4.527 -0.002 0.000 0.297 81 F C 2.369 178.188 175.800 0.032 0.000 1.103 81 F CA 1.254 59.268 58.000 0.023 0.000 1.248 81 F CB -0.062 38.948 39.000 0.017 0.000 0.999 81 F HN -0.218 nan 8.300 nan 0.000 0.475 82 R N 0.720 121.228 120.500 0.013 0.000 2.143 82 R HA -0.244 4.095 4.340 -0.001 0.000 0.239 82 R C 2.622 178.867 176.300 -0.091 0.000 1.126 82 R CA 2.141 58.210 56.100 -0.052 0.000 0.927 82 R CB -1.639 28.686 30.300 0.042 0.000 0.860 82 R HN 0.498 nan 8.270 nan 0.000 0.433 83 S N 0.189 115.866 115.700 -0.037 0.000 2.481 83 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 83 S C 2.069 176.638 174.600 -0.050 0.000 0.996 83 S CA 0.875 59.059 58.200 -0.026 0.000 0.942 83 S CB -0.189 63.009 63.200 -0.003 0.000 0.768 83 S HN 0.310 nan 8.310 nan 0.000 0.520 84 L N 1.788 122.955 121.223 -0.093 0.000 2.109 84 L HA 0.027 4.366 4.340 -0.001 0.000 0.207 84 L C 2.436 179.237 176.870 -0.115 0.000 1.086 84 L CA 1.813 56.591 54.840 -0.102 0.000 0.760 84 L CB -0.804 41.195 42.059 -0.100 0.000 0.910 84 L HN 0.302 nan 8.230 nan 0.000 0.437 85 T N -1.597 112.827 114.554 -0.217 0.000 2.857 85 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 85 T C 1.716 176.533 174.700 0.195 0.000 1.048 85 T CA 1.663 63.712 62.100 -0.084 0.000 1.139 85 T CB -0.372 68.361 68.868 -0.226 0.000 0.874 85 T HN 0.374 nan 8.240 nan 0.000 0.455 86 T N 2.180 116.792 114.554 0.097 0.000 2.708 86 T HA -0.006 4.344 4.350 -0.001 0.000 0.266 86 T C 2.465 177.233 174.700 0.113 0.000 1.037 86 T CA 1.135 63.312 62.100 0.129 0.000 1.146 86 T CB -0.578 68.321 68.868 0.052 0.000 0.865 86 T HN 0.431 nan 8.240 nan 0.000 0.435 87 A N 0.938 123.782 122.820 0.040 0.000 1.978 87 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 87 A C 1.993 179.582 177.584 0.008 0.000 1.170 87 A CA 1.413 53.441 52.037 -0.014 0.000 0.636 87 A CB -0.947 17.995 19.000 -0.096 0.000 0.810 87 A HN 0.499 nan 8.150 nan 0.000 0.448 88 F N -0.738 119.140 119.950 -0.120 0.000 2.113 88 F HA -0.067 4.459 4.527 -0.002 0.000 0.297 88 F C 1.724 177.373 175.800 -0.251 0.000 1.103 88 F CA 1.499 59.364 58.000 -0.226 0.000 1.248 88 F CB -0.302 38.494 39.000 -0.340 0.000 0.999 88 F HN 0.204 nan 8.300 nan 0.000 0.475 89 F N 0.161 120.123 119.950 0.020 0.000 2.710 89 F HA 0.143 4.669 4.527 -0.002 0.000 0.298 89 F C 1.213 176.995 175.800 -0.029 0.000 1.137 89 F CA 0.204 58.188 58.000 -0.027 0.000 1.444 89 F CB -0.362 38.694 39.000 0.093 0.000 1.111 89 F HN -0.367 nan 8.300 nan 0.000 0.580 90 R N 1.645 122.200 120.500 0.091 0.000 2.484 90 R HA -0.045 4.294 4.340 -0.001 0.000 0.293 90 R C -0.113 176.197 176.300 0.016 0.000 1.023 90 R CA 0.483 56.618 56.100 0.058 0.000 1.037 90 R CB -0.128 30.187 30.300 0.026 0.000 0.951 90 R HN 0.214 nan 8.270 nan 0.000 0.418 91 D N 0.656 121.077 120.400 0.035 0.000 2.870 91 D HA -0.205 4.435 4.640 -0.001 0.000 0.228 91 D C -0.668 175.631 176.300 -0.003 0.000 1.147 91 D CA 1.296 55.304 54.000 0.014 0.000 0.757 91 D CB -1.292 39.511 40.800 0.005 0.000 1.091 91 D HN 0.627 nan 8.370 nan 0.000 0.429 92 A N -0.406 122.430 122.820 0.026 0.000 2.388 92 A HA 0.540 4.860 4.320 -0.001 0.000 0.257 92 A C 1.320 178.880 177.584 -0.041 0.000 1.095 92 A CA -0.016 52.028 52.037 0.012 0.000 0.791 92 A CB 0.570 19.662 19.000 0.154 0.000 1.029 92 A HN 0.206 nan 8.150 nan 0.000 0.489 93 M N 1.556 121.097 119.600 -0.098 0.000 2.449 93 M HA 0.224 4.703 4.480 -0.001 0.000 0.262 93 M C 0.852 176.996 176.300 -0.260 0.000 1.152 93 M CA 0.892 56.096 55.300 -0.159 0.000 1.104 93 M CB 0.864 33.396 32.600 -0.113 0.000 1.416 93 M HN 0.782 nan 8.290 nan 0.000 0.519 94 G N -0.018 108.634 108.800 -0.246 0.000 2.731 94 G HA2 0.599 4.558 3.960 -0.001 0.000 0.298 94 G HA3 0.599 4.558 3.960 -0.001 0.000 0.298 94 G C -1.574 173.265 174.900 -0.102 0.000 1.424 94 G CA -0.530 44.411 45.100 -0.266 0.000 1.029 94 G HN 0.107 nan 8.290 nan 0.000 0.518 95 F N 1.186 121.142 119.950 0.009 0.000 2.427 95 F HA 0.429 4.954 4.527 -0.003 0.000 0.346 95 F C 0.373 176.159 175.800 -0.024 0.000 1.120 95 F CA -1.018 56.985 58.000 0.005 0.000 1.033 95 F CB 2.232 41.282 39.000 0.084 0.000 1.126 95 F HN 0.013 nan 8.300 nan 0.000 0.462 96 L N 5.277 126.572 121.223 0.121 0.000 2.328 96 L HA 0.225 4.564 4.340 -0.001 0.000 0.280 96 L C -0.507 176.329 176.870 -0.057 0.000 1.111 96 L CA -0.446 54.379 54.840 -0.025 0.000 0.909 96 L CB 0.353 42.313 42.059 -0.165 0.000 1.277 96 L HN 0.463 nan 8.230 nan 0.000 0.433 97 L N 4.680 125.917 121.223 0.023 0.000 2.278 97 L HA 0.432 4.772 4.340 -0.001 0.000 0.287 97 L C -0.274 176.597 176.870 0.002 0.000 1.072 97 L CA 0.529 55.364 54.840 -0.008 0.000 0.819 97 L CB 0.496 42.603 42.059 0.080 0.000 1.176 97 L HN 0.487 nan 8.230 nan 0.000 0.435 98 M N 6.176 125.740 119.600 -0.061 0.000 2.465 98 M HA 0.514 4.994 4.480 -0.001 0.000 0.316 98 M C -0.977 175.377 176.300 0.090 0.000 1.121 98 M CA -0.592 54.674 55.300 -0.057 0.000 0.934 98 M CB 1.917 34.402 32.600 -0.192 0.000 1.692 98 M HN 0.594 nan 8.290 nan 0.000 0.444 99 F N -0.471 119.493 119.950 0.022 0.000 2.650 99 F HA 0.746 5.271 4.527 -0.003 0.000 0.320 99 F C -1.198 174.657 175.800 0.091 0.000 1.091 99 F CA -1.157 56.881 58.000 0.062 0.000 0.962 99 F CB 1.089 40.170 39.000 0.135 0.000 1.363 99 F HN 0.401 nan 8.300 nan 0.000 0.482 100 D N 1.834 122.353 120.400 0.198 0.000 2.392 100 D HA 0.281 4.920 4.640 -0.001 0.000 0.228 100 D C 0.653 177.072 176.300 0.197 0.000 1.074 100 D CA -0.389 53.660 54.000 0.080 0.000 0.838 100 D CB 1.294 42.154 40.800 0.101 0.000 1.067 100 D HN 0.745 nan 8.370 nan 0.000 0.511 101 L N 2.656 123.914 121.223 0.057 0.000 2.450 101 L HA -0.144 4.195 4.340 -0.001 0.000 0.225 101 L C 1.982 178.944 176.870 0.153 0.000 1.145 101 L CA 1.577 56.517 54.840 0.167 0.000 0.801 101 L CB -0.499 41.602 42.059 0.070 0.000 0.924 101 L HN 0.543 nan 8.230 nan 0.000 0.447 102 T N -5.863 108.761 114.554 0.116 0.000 3.105 102 T HA 0.089 4.438 4.350 -0.001 0.000 0.253 102 T C 0.655 175.413 174.700 0.096 0.000 1.047 102 T CA -0.064 62.089 62.100 0.087 0.000 0.944 102 T CB 0.306 69.210 68.868 0.059 0.000 1.016 102 T HN 0.073 nan 8.240 nan 0.000 0.544 103 S N 0.793 116.580 115.700 0.144 0.000 2.524 103 S HA 0.318 4.787 4.470 -0.001 0.000 0.227 103 S C 0.755 175.453 174.600 0.163 0.000 1.304 103 S CA -0.614 57.665 58.200 0.131 0.000 1.185 103 S CB 1.324 64.598 63.200 0.125 0.000 1.104 103 S HN 0.265 nan 8.310 nan 0.000 0.475 104 Q N 2.496 122.360 119.800 0.107 0.000 2.096 104 Q HA -0.205 4.134 4.340 -0.001 0.000 0.208 104 Q C 1.845 177.922 176.000 0.127 0.000 0.993 104 Q CA 2.444 58.299 55.803 0.087 0.000 0.862 104 Q CB -0.256 28.502 28.738 0.033 0.000 0.915 104 Q HN 0.755 nan 8.270 nan 0.000 0.416 105 Q N -0.426 119.432 119.800 0.096 0.000 2.234 105 Q HA -0.136 4.204 4.340 -0.001 0.000 0.206 105 Q C 1.927 177.982 176.000 0.092 0.000 0.980 105 Q CA 1.933 57.785 55.803 0.081 0.000 0.869 105 Q CB -0.517 28.254 28.738 0.055 0.000 0.912 105 Q HN 0.575 nan 8.270 nan 0.000 0.436 106 S N -1.357 114.424 115.700 0.135 0.000 2.428 106 S HA -0.100 4.370 4.470 -0.001 0.000 0.230 106 S C 1.815 176.501 174.600 0.142 0.000 1.014 106 S CA 0.746 59.034 58.200 0.147 0.000 0.957 106 S CB -0.613 62.707 63.200 0.201 0.000 0.784 106 S HN 0.506 nan 8.310 nan 0.000 0.499 107 F N 2.027 121.940 119.950 -0.062 0.000 2.270 107 F HA 0.325 4.853 4.527 0.001 0.000 0.295 107 F C 1.747 177.410 175.800 -0.230 0.000 1.087 107 F CA 0.574 58.355 58.000 -0.365 0.000 1.365 107 F CB -0.161 38.413 39.000 -0.709 0.000 1.056 107 F HN 0.097 nan 8.300 nan 0.000 0.506 108 L N 0.569 121.823 121.223 0.052 0.000 2.191 108 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 108 L C 1.799 178.602 176.870 -0.112 0.000 1.103 108 L CA 1.543 56.360 54.840 -0.038 0.000 0.769 108 L CB -0.884 41.220 42.059 0.075 0.000 0.908 108 L HN 0.257 nan 8.230 nan 0.000 0.438 109 N N -0.941 117.714 118.700 -0.076 0.000 2.216 109 N HA -0.127 4.612 4.740 -0.001 0.000 0.183 109 N C 1.878 177.357 175.510 -0.052 0.000 1.017 109 N CA 0.657 53.683 53.050 -0.040 0.000 0.861 109 N CB 0.084 38.561 38.487 -0.017 0.000 0.986 109 N HN 0.019 nan 8.380 nan 0.000 0.428 110 V N 1.490 121.309 119.914 -0.158 0.000 2.295 110 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 110 V C 2.406 178.417 176.094 -0.139 0.000 1.049 110 V CA 1.561 63.770 62.300 -0.152 0.000 1.024 110 V CB -0.458 31.233 31.823 -0.221 0.000 0.648 110 V HN 0.298 nan 8.190 nan 0.000 0.447 111 R N 0.284 120.555 120.500 -0.382 0.000 2.081 111 R HA -0.223 4.117 4.340 -0.001 0.000 0.235 111 R C 2.176 178.420 176.300 -0.093 0.000 1.131 111 R CA 2.217 58.134 56.100 -0.304 0.000 0.960 111 R CB -0.412 29.608 30.300 -0.467 0.000 0.856 111 R HN 0.628 nan 8.270 nan 0.000 0.436 112 N N -0.103 118.563 118.700 -0.057 0.000 2.069 112 N HA -0.234 4.505 4.740 -0.001 0.000 0.191 112 N C 1.464 176.991 175.510 0.028 0.000 1.031 112 N CA 1.778 54.826 53.050 -0.002 0.000 0.852 112 N CB -0.463 38.032 38.487 0.013 0.000 1.018 112 N HN 0.369 nan 8.380 nan 0.000 0.423 113 W N 0.672 121.900 121.300 -0.121 0.000 2.338 113 W HA -0.119 4.538 4.660 -0.004 0.000 0.304 113 W C 1.969 178.406 176.519 -0.136 0.000 1.212 113 W CA 1.486 58.762 57.345 -0.116 0.000 1.264 113 W CB -0.164 29.226 29.460 -0.116 0.000 1.142 113 W HN 0.093 nan 8.180 nan 0.000 0.512 114 M N 0.173 119.753 119.600 -0.033 0.000 2.213 114 M HA -0.164 4.315 4.480 -0.001 0.000 0.263 114 M C 2.255 178.393 176.300 -0.269 0.000 1.062 114 M CA 2.035 57.154 55.300 -0.302 0.000 1.105 114 M CB -1.810 30.535 32.600 -0.426 0.000 1.385 114 M HN 0.256 nan 8.290 nan 0.000 0.417 115 S N 0.356 115.999 115.700 -0.095 0.000 2.561 115 S HA -0.124 4.345 4.470 -0.001 0.000 0.225 115 S C 1.254 175.806 174.600 -0.080 0.000 0.977 115 S CA 0.557 58.762 58.200 0.008 0.000 0.926 115 S CB -0.339 62.876 63.200 0.026 0.000 0.769 115 S HN 0.737 nan 8.310 nan 0.000 0.533 116 Q N 0.072 119.747 119.800 -0.208 0.000 2.110 116 Q HA 0.474 4.813 4.340 -0.001 0.000 0.232 116 Q C -0.214 175.574 176.000 -0.353 0.000 0.810 116 Q CA -0.449 55.215 55.803 -0.231 0.000 1.083 116 Q CB -0.014 28.605 28.738 -0.198 0.000 1.193 116 Q HN 0.364 nan 8.270 nan 0.000 0.471 117 L N 2.136 123.102 121.223 -0.428 0.000 2.453 117 L HA 0.150 4.489 4.340 -0.001 0.000 0.272 117 L C -0.067 176.676 176.870 -0.213 0.000 1.182 117 L CA 0.234 54.827 54.840 -0.412 0.000 0.858 117 L CB 1.085 42.903 42.059 -0.401 0.000 1.120 117 L HN 0.346 nan 8.230 nan 0.000 0.474 118 Q N 2.714 122.410 119.800 -0.173 0.000 2.331 118 Q HA 0.422 4.761 4.340 -0.001 0.000 0.257 118 Q C -0.170 175.789 176.000 -0.069 0.000 0.957 118 Q CA -0.567 55.176 55.803 -0.100 0.000 0.923 118 Q CB 1.789 30.473 28.738 -0.090 0.000 1.212 118 Q HN 0.724 nan 8.270 nan 0.000 0.443 119 A N 3.938 126.734 122.820 -0.041 0.000 2.488 119 A HA 0.138 4.457 4.320 -0.001 0.000 0.249 119 A C 0.060 177.633 177.584 -0.019 0.000 1.083 119 A CA -0.367 51.655 52.037 -0.024 0.000 0.768 119 A CB 0.233 19.233 19.000 -0.000 0.000 1.017 119 A HN 0.745 nan 8.150 nan 0.000 0.496 120 N N 0.652 119.340 118.700 -0.021 0.000 2.383 120 N HA 0.453 5.193 4.740 -0.001 0.000 0.288 120 N C 0.461 175.975 175.510 0.006 0.000 1.320 120 N CA 0.364 53.407 53.050 -0.012 0.000 0.941 120 N CB -0.007 38.468 38.487 -0.019 0.000 1.078 120 N HN 0.778 nan 8.380 nan 0.000 0.509 121 A N -0.536 122.294 122.820 0.017 0.000 2.340 121 A HA 0.148 4.467 4.320 -0.001 0.000 0.268 121 A C 0.904 178.530 177.584 0.071 0.000 1.100 121 A CA -0.397 51.671 52.037 0.051 0.000 0.803 121 A CB -0.202 18.827 19.000 0.049 0.000 1.043 121 A HN 0.702 nan 8.150 nan 0.000 0.488 122 Y N 1.431 121.723 120.300 -0.012 0.000 2.096 122 Y HA -0.380 4.169 4.550 -0.002 0.000 0.276 122 Y C 2.289 178.176 175.900 -0.021 0.000 1.209 122 Y CA 2.801 60.892 58.100 -0.014 0.000 1.137 122 Y CB -0.418 38.035 38.460 -0.011 0.000 0.956 122 Y HN 0.598 nan 8.280 nan 0.000 0.506 123 c N -0.071 118.634 118.600 0.174 0.000 2.446 123 c HA -0.087 4.482 4.570 -0.001 0.000 0.279 123 c C 2.296 176.375 174.090 -0.019 0.000 1.366 123 c CA 1.270 57.656 56.329 0.095 0.000 1.763 123 c CB -0.952 41.630 42.510 0.120 0.000 1.929 123 c HN 0.595 nan 8.230 nan 0.000 0.509 124 E N 0.212 120.397 120.200 -0.025 0.000 2.447 124 E HA 0.017 4.366 4.350 -0.001 0.000 0.195 124 E C 0.254 176.801 176.600 -0.089 0.000 1.028 124 E CA -0.203 56.170 56.400 -0.045 0.000 0.876 124 E CB -0.044 29.646 29.700 -0.016 0.000 0.885 124 E HN 0.451 nan 8.360 nan 0.000 0.500 125 N N 2.376 120.998 118.700 -0.131 0.000 2.416 125 N HA 0.040 4.780 4.740 -0.001 0.000 0.265 125 N C -2.646 172.730 175.510 -0.223 0.000 1.195 125 N CA -1.618 51.336 53.050 -0.160 0.000 0.943 125 N CB 0.587 38.974 38.487 -0.168 0.000 1.115 125 N HN -0.182 nan 8.380 nan 0.000 0.481 126 P HA 0.003 nan 4.420 nan 0.000 0.265 126 P C -0.644 176.420 177.300 -0.393 0.000 1.193 126 P CA 0.262 63.108 63.100 -0.422 0.000 0.765 126 P CB 0.510 31.727 31.700 -0.804 0.000 0.823 127 D N 2.205 122.403 120.400 -0.337 0.000 2.329 127 D HA 0.370 5.010 4.640 -0.001 0.000 0.246 127 D C 0.290 176.465 176.300 -0.209 0.000 1.111 127 D CA 0.301 54.169 54.000 -0.219 0.000 0.941 127 D CB 1.016 41.727 40.800 -0.148 0.000 1.169 127 D HN 0.204 nan 8.370 nan 0.000 0.441 128 I N 0.526 121.058 120.570 -0.063 0.000 2.686 128 I HA 0.313 4.482 4.170 -0.001 0.000 0.295 128 I C -0.692 175.485 176.117 0.101 0.000 1.114 128 I CA -0.995 60.334 61.300 0.048 0.000 1.038 128 I CB 2.435 40.510 38.000 0.126 0.000 1.238 128 I HN -0.073 nan 8.210 nan 0.000 0.420 129 V N 5.204 125.204 119.914 0.144 0.000 2.656 129 V HA 0.412 4.531 4.120 -0.001 0.000 0.307 129 V C -0.629 175.595 176.094 0.217 0.000 1.051 129 V CA -0.668 61.754 62.300 0.202 0.000 0.893 129 V CB 2.523 34.492 31.823 0.244 0.000 0.999 129 V HN 0.444 nan 8.190 nan 0.000 0.426 130 L N 5.953 127.342 121.223 0.277 0.000 2.289 130 L HA 0.663 5.002 4.340 -0.001 0.000 0.285 130 L C -0.693 176.434 176.870 0.429 0.000 1.049 130 L CA 0.391 55.432 54.840 0.335 0.000 0.804 130 L CB 0.990 43.257 42.059 0.348 0.000 1.195 130 L HN 0.560 nan 8.230 nan 0.000 0.428 131 I N 4.352 125.099 120.570 0.295 0.000 2.478 131 I HA 0.391 4.561 4.170 -0.001 0.000 0.287 131 I C 0.264 176.257 176.117 -0.207 0.000 1.042 131 I CA -0.432 60.934 61.300 0.109 0.000 1.067 131 I CB 1.945 39.902 38.000 -0.071 0.000 1.233 131 I HN 0.732 nan 8.210 nan 0.000 0.431 132 G N 4.390 113.029 108.800 -0.269 0.000 2.696 132 G HA2 0.199 4.158 3.960 -0.001 0.000 0.329 132 G HA3 0.199 4.158 3.960 -0.001 0.000 0.329 132 G C -0.345 174.333 174.900 -0.369 0.000 0.973 132 G CA -0.300 44.325 45.100 -0.791 0.000 1.257 132 G HN 0.551 nan 8.290 nan 0.000 0.456 133 N N 1.284 119.781 118.700 -0.339 0.000 2.424 133 N HA 0.224 4.964 4.740 -0.001 0.000 0.257 133 N C 0.810 176.275 175.510 -0.075 0.000 1.250 133 N CA -0.192 52.786 53.050 -0.120 0.000 0.946 133 N CB 0.372 38.822 38.487 -0.061 0.000 1.175 133 N HN 0.489 nan 8.380 nan 0.000 0.477 134 K N -0.596 119.798 120.400 -0.011 0.000 3.338 134 K HA -0.170 4.150 4.320 -0.001 0.000 0.292 134 K C 0.309 176.911 176.600 0.004 0.000 1.268 134 K CA 0.579 56.869 56.287 0.005 0.000 0.853 134 K CB -1.930 30.577 32.500 0.012 0.000 1.342 134 K HN 0.552 nan 8.250 nan 0.000 0.501 135 A N 1.147 123.966 122.820 -0.002 0.000 2.186 135 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 135 A C 1.558 179.147 177.584 0.009 0.000 1.159 135 A CA 1.975 54.014 52.037 0.003 0.000 0.680 135 A CB -0.459 18.540 19.000 -0.003 0.000 0.787 135 A HN 0.622 nan 8.150 nan 0.000 0.467 136 D N -1.272 119.133 120.400 0.009 0.000 2.340 136 D HA 0.097 4.736 4.640 -0.001 0.000 0.220 136 D C 0.450 176.756 176.300 0.010 0.000 1.039 136 D CA 0.251 54.255 54.000 0.008 0.000 0.866 136 D CB -0.212 40.591 40.800 0.005 0.000 0.913 136 D HN 0.375 nan 8.370 nan 0.000 0.523 137 L N 0.335 121.566 121.223 0.014 0.000 2.709 137 L HA 0.374 4.714 4.340 -0.001 0.000 0.236 137 L C -1.787 175.095 176.870 0.019 0.000 1.266 137 L CA -1.496 53.354 54.840 0.016 0.000 0.987 137 L CB 1.284 43.354 42.059 0.019 0.000 1.306 137 L HN -0.171 nan 8.230 nan 0.000 0.467 138 P HA -0.103 nan 4.420 nan 0.000 0.222 138 P C 0.723 178.035 177.300 0.019 0.000 1.147 138 P CA 0.959 64.071 63.100 0.019 0.000 0.790 138 P CB 0.271 31.980 31.700 0.016 0.000 0.780 139 D N -0.938 119.472 120.400 0.017 0.000 2.363 139 D HA -0.047 4.593 4.640 -0.001 0.000 0.220 139 D C 1.354 177.665 176.300 0.018 0.000 0.994 139 D CA 0.801 54.810 54.000 0.015 0.000 0.890 139 D CB -0.002 40.806 40.800 0.013 0.000 0.906 139 D HN 0.374 nan 8.370 nan 0.000 0.530 140 Q N -0.378 119.435 119.800 0.022 0.000 2.189 140 Q HA 0.143 4.482 4.340 -0.001 0.000 0.223 140 Q C 0.437 176.457 176.000 0.032 0.000 0.828 140 Q CA -0.357 55.462 55.803 0.025 0.000 0.967 140 Q CB 1.363 30.117 28.738 0.026 0.000 1.139 140 Q HN 0.010 nan 8.270 nan 0.000 0.497 141 R N 2.416 122.936 120.500 0.033 0.000 2.502 141 R HA -0.094 4.245 4.340 -0.001 0.000 0.292 141 R C 0.678 177.000 176.300 0.037 0.000 0.998 141 R CA 0.809 56.935 56.100 0.042 0.000 1.056 141 R CB 0.368 30.692 30.300 0.040 0.000 0.939 141 R HN 0.375 nan 8.270 nan 0.000 0.411 142 E N 2.353 122.580 120.200 0.046 0.000 2.571 142 E HA 0.073 4.422 4.350 -0.001 0.000 0.222 142 E C -0.646 175.952 176.600 -0.002 0.000 0.904 142 E CA -0.276 56.138 56.400 0.024 0.000 1.157 142 E CB 0.681 30.398 29.700 0.028 0.000 1.158 142 E HN 0.248 nan 8.360 nan 0.000 0.540 143 V N 2.582 122.506 119.914 0.017 0.000 2.348 143 V HA 0.157 4.277 4.120 -0.001 0.000 0.270 143 V C -0.134 175.914 176.094 -0.077 0.000 1.037 143 V CA -0.750 61.499 62.300 -0.085 0.000 0.872 143 V CB 0.543 32.361 31.823 -0.009 0.000 1.002 143 V HN 0.238 nan 8.190 nan 0.000 0.464 144 N N 3.020 121.633 118.700 -0.145 0.000 2.412 144 N HA -0.032 4.707 4.740 -0.001 0.000 0.258 144 N C 1.277 176.741 175.510 -0.076 0.000 1.236 144 N CA 0.201 53.197 53.050 -0.091 0.000 0.882 144 N CB 0.789 39.214 38.487 -0.105 0.000 1.066 144 N HN 0.824 nan 8.380 nan 0.000 0.465 145 E N 3.165 123.374 120.200 0.015 0.000 2.033 145 E HA -0.342 4.008 4.350 -0.001 0.000 0.199 145 E C 1.800 178.420 176.600 0.034 0.000 1.011 145 E CA 1.422 57.874 56.400 0.088 0.000 0.815 145 E CB 0.021 29.787 29.700 0.110 0.000 0.755 145 E HN 0.628 nan 8.360 nan 0.000 0.451 146 R N 0.182 120.684 120.500 0.003 0.000 2.127 146 R HA -0.229 4.110 4.340 -0.001 0.000 0.238 146 R C 2.550 178.822 176.300 -0.048 0.000 1.134 146 R CA 1.947 58.042 56.100 -0.008 0.000 0.975 146 R CB -0.200 30.096 30.300 -0.007 0.000 0.865 146 R HN 0.379 nan 8.270 nan 0.000 0.447 147 Q N -0.425 119.310 119.800 -0.107 0.000 2.084 147 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 147 Q C 1.878 177.808 176.000 -0.117 0.000 0.978 147 Q CA 1.802 57.517 55.803 -0.146 0.000 0.844 147 Q CB -0.109 28.451 28.738 -0.296 0.000 0.898 147 Q HN 0.462 nan 8.270 nan 0.000 0.426 148 A N 1.014 123.694 122.820 -0.234 0.000 1.873 148 A HA -0.154 4.165 4.320 -0.001 0.000 0.215 148 A C 2.035 179.443 177.584 -0.293 0.000 1.186 148 A CA 1.282 53.201 52.037 -0.196 0.000 0.616 148 A CB -0.497 18.286 19.000 -0.363 0.000 0.823 148 A HN 0.337 nan 8.150 nan 0.000 0.442 149 R N -0.075 120.274 120.500 -0.252 0.000 2.139 149 R HA -0.162 4.177 4.340 -0.001 0.000 0.243 149 R C 1.881 178.165 176.300 -0.026 0.000 1.145 149 R CA 1.564 57.612 56.100 -0.086 0.000 0.976 149 R CB -0.359 29.972 30.300 0.051 0.000 0.866 149 R HN 0.697 nan 8.270 nan 0.000 0.449 150 E N 0.435 120.626 120.200 -0.015 0.000 2.152 150 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 150 E C 1.923 178.539 176.600 0.026 0.000 0.983 150 E CA 0.502 56.906 56.400 0.006 0.000 0.818 150 E CB -0.044 29.659 29.700 0.005 0.000 0.758 150 E HN 0.085 nan 8.360 nan 0.000 0.467 151 L N 1.406 122.667 121.223 0.063 0.000 1.994 151 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 151 L C 2.289 179.263 176.870 0.173 0.000 1.071 151 L CA 2.017 56.931 54.840 0.123 0.000 0.745 151 L CB -0.850 41.269 42.059 0.099 0.000 0.892 151 L HN 0.026 nan 8.230 nan 0.000 0.431 152 A N -0.348 122.521 122.820 0.082 0.000 1.896 152 A HA -0.317 4.003 4.320 -0.001 0.000 0.220 152 A C 1.966 179.626 177.584 0.127 0.000 1.206 152 A CA 2.458 54.561 52.037 0.110 0.000 0.647 152 A CB -1.123 17.918 19.000 0.068 0.000 0.828 152 A HN 0.597 nan 8.150 nan 0.000 0.455 153 D N -1.012 119.427 120.400 0.066 0.000 2.162 153 D HA -0.076 4.563 4.640 -0.001 0.000 0.203 153 D C 1.793 178.082 176.300 -0.017 0.000 0.967 153 D CA 1.301 55.320 54.000 0.032 0.000 0.840 153 D CB -0.401 40.408 40.800 0.014 0.000 0.972 153 D HN 0.600 nan 8.370 nan 0.000 0.482 154 K N -0.297 120.059 120.400 -0.073 0.000 2.228 154 K HA -0.200 4.120 4.320 -0.001 0.000 0.205 154 K C 0.841 177.175 176.600 -0.443 0.000 1.045 154 K CA 1.268 57.387 56.287 -0.279 0.000 0.931 154 K CB -0.056 32.212 32.500 -0.386 0.000 0.727 154 K HN 0.266 nan 8.250 nan 0.000 0.458 155 Y N -1.202 119.102 120.300 0.006 0.000 2.481 155 Y HA 0.248 4.797 4.550 -0.001 0.000 0.247 155 Y C 0.850 176.760 175.900 0.017 0.000 1.151 155 Y CA 0.042 58.149 58.100 0.011 0.000 1.238 155 Y CB 1.401 39.872 38.460 0.019 0.000 1.179 155 Y HN 0.155 nan 8.280 nan 0.000 0.524 156 G N 1.832 110.701 108.800 0.116 0.000 2.351 156 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.297 156 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.297 156 G C -0.608 174.353 174.900 0.102 0.000 1.054 156 G CA -0.070 45.080 45.100 0.085 0.000 1.123 156 G HN 0.121 nan 8.290 nan 0.000 0.512 157 I N 0.299 120.941 120.570 0.120 0.000 2.569 157 I HA 0.494 4.663 4.170 -0.001 0.000 0.296 157 I C -1.903 174.273 176.117 0.098 0.000 1.028 157 I CA -3.025 58.346 61.300 0.119 0.000 1.082 157 I CB 1.793 39.885 38.000 0.153 0.000 1.264 157 I HN -0.050 nan 8.210 nan 0.000 0.429 158 P HA 0.261 nan 4.420 nan 0.000 0.274 158 P C -1.568 175.738 177.300 0.010 0.000 1.256 158 P CA -0.028 63.065 63.100 -0.012 0.000 0.795 158 P CB 0.571 32.269 31.700 -0.005 0.000 1.038 159 Y N 0.798 120.849 120.300 -0.414 0.000 2.401 159 Y HA 0.600 5.149 4.550 -0.002 0.000 0.330 159 Y C -2.089 173.484 175.900 -0.545 0.000 1.071 159 Y CA -1.400 56.542 58.100 -0.263 0.000 1.049 159 Y CB 0.887 39.319 38.460 -0.046 0.000 1.239 159 Y HN 0.186 nan 8.280 nan 0.000 0.437 160 F N 3.952 123.682 119.950 -0.366 0.000 2.556 160 F HA 0.473 5.004 4.527 0.007 0.000 0.314 160 F C -0.310 175.183 175.800 -0.512 0.000 1.106 160 F CA -0.935 56.828 58.000 -0.394 0.000 0.911 160 F CB 2.017 40.942 39.000 -0.125 0.000 1.190 160 F HN 0.369 nan 8.300 nan 0.000 0.448 161 E N 1.970 121.988 120.200 -0.303 0.000 2.200 161 E HA 0.436 4.785 4.350 -0.001 0.000 0.283 161 E C -0.476 176.108 176.600 -0.026 0.000 1.015 161 E CA -0.467 55.827 56.400 -0.177 0.000 0.819 161 E CB 1.609 31.223 29.700 -0.144 0.000 1.081 161 E HN 0.653 nan 8.360 nan 0.000 0.397 162 T N -0.674 113.880 114.554 0.001 0.000 2.907 162 T HA 0.428 4.777 4.350 -0.001 0.000 0.292 162 T C -0.360 174.364 174.700 0.040 0.000 1.043 162 T CA -0.956 61.177 62.100 0.055 0.000 1.003 162 T CB 1.857 70.826 68.868 0.169 0.000 1.084 162 T HN 0.208 nan 8.240 nan 0.000 0.483 163 S N 0.504 116.222 115.700 0.031 0.000 2.566 163 S HA 0.585 5.054 4.470 -0.001 0.000 0.324 163 S C 1.323 175.935 174.600 0.019 0.000 1.081 163 S CA -0.259 57.956 58.200 0.025 0.000 1.105 163 S CB 0.457 63.660 63.200 0.005 0.000 0.981 163 S HN 1.079 nan 8.310 nan 0.000 0.464 164 A N 4.797 127.655 122.820 0.063 0.000 1.972 164 A HA 0.154 4.473 4.320 -0.001 0.000 0.219 164 A C 2.218 179.793 177.584 -0.014 0.000 1.169 164 A CA 1.640 53.698 52.037 0.036 0.000 0.635 164 A CB -0.952 18.134 19.000 0.143 0.000 0.810 164 A HN 1.212 nan 8.150 nan 0.000 0.446 165 A N -1.996 120.825 122.820 0.001 0.000 2.067 165 A HA 0.041 4.360 4.320 -0.001 0.000 0.219 165 A C 2.048 179.612 177.584 -0.034 0.000 1.158 165 A CA 2.086 54.117 52.037 -0.011 0.000 0.661 165 A CB -0.377 18.624 19.000 0.002 0.000 0.801 165 A HN 0.375 nan 8.150 nan 0.000 0.452 166 T N -3.105 111.425 114.554 -0.039 0.000 2.958 166 T HA 0.400 4.749 4.350 -0.001 0.000 0.256 166 T C 1.232 175.896 174.700 -0.061 0.000 0.983 166 T CA 0.963 63.038 62.100 -0.042 0.000 0.924 166 T CB 0.535 69.388 68.868 -0.025 0.000 1.136 166 T HN 1.318 nan 8.240 nan 0.000 0.506 167 G N 2.043 110.795 108.800 -0.081 0.000 2.176 167 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.253 167 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.253 167 G C 0.069 174.917 174.900 -0.086 0.000 0.979 167 G CA 0.318 45.353 45.100 -0.108 0.000 0.641 167 G HN 0.613 nan 8.290 nan 0.000 0.530 168 Q N 0.560 120.327 119.800 -0.054 0.000 2.247 168 Q HA 0.227 4.566 4.340 -0.001 0.000 0.288 168 Q C 1.251 177.229 176.000 -0.036 0.000 1.079 168 Q CA 0.676 56.458 55.803 -0.034 0.000 0.932 168 Q CB -0.007 28.723 28.738 -0.014 0.000 1.133 168 Q HN 0.384 nan 8.270 nan 0.000 0.377 169 N N 1.758 120.431 118.700 -0.047 0.000 2.857 169 N HA -0.248 4.491 4.740 -0.001 0.000 0.242 169 N C 0.702 176.124 175.510 -0.147 0.000 0.983 169 N CA 1.107 54.108 53.050 -0.080 0.000 0.934 169 N CB -1.378 37.113 38.487 0.008 0.000 1.115 169 N HN 0.441 nan 8.380 nan 0.000 0.593 170 V N 1.137 120.968 119.914 -0.138 0.000 2.261 170 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 170 V C 2.332 178.298 176.094 -0.214 0.000 1.047 170 V CA 1.976 64.110 62.300 -0.276 0.000 1.015 170 V CB -0.228 31.294 31.823 -0.501 0.000 0.642 170 V HN 0.264 nan 8.190 nan 0.000 0.446 171 E N 0.279 120.417 120.200 -0.103 0.000 2.049 171 E HA -0.288 4.062 4.350 -0.001 0.000 0.198 171 E C 2.255 178.793 176.600 -0.103 0.000 1.007 171 E CA 1.678 58.078 56.400 0.000 0.000 0.809 171 E CB -0.315 29.379 29.700 -0.010 0.000 0.749 171 E HN 0.536 nan 8.360 nan 0.000 0.450 172 K N 0.231 120.516 120.400 -0.191 0.000 2.032 172 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 172 K C 2.114 178.384 176.600 -0.550 0.000 1.048 172 K CA 1.305 57.414 56.287 -0.296 0.000 0.927 172 K CB -0.099 32.230 32.500 -0.284 0.000 0.712 172 K HN 0.076 nan 8.250 nan 0.000 0.441 173 A N 0.543 122.926 122.820 -0.728 0.000 1.858 173 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 173 A C 2.243 179.640 177.584 -0.312 0.000 1.190 173 A CA 1.798 53.350 52.037 -0.807 0.000 0.617 173 A CB -0.742 18.027 19.000 -0.384 0.000 0.827 173 A HN 0.160 nan 8.150 nan 0.000 0.443 174 V N 0.033 119.803 119.914 -0.240 0.000 2.287 174 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 174 V C 2.412 178.415 176.094 -0.151 0.000 1.053 174 V CA 2.387 64.533 62.300 -0.257 0.000 1.027 174 V CB -1.033 30.390 31.823 -0.666 0.000 0.646 174 V HN 0.626 nan 8.190 nan 0.000 0.447 175 E N 0.217 120.349 120.200 -0.114 0.000 2.051 175 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 175 E C 2.338 178.924 176.600 -0.023 0.000 0.991 175 E CA 1.974 58.353 56.400 -0.035 0.000 0.799 175 E CB -0.332 29.357 29.700 -0.018 0.000 0.748 175 E HN 0.673 nan 8.360 nan 0.000 0.449 176 T N 1.901 116.434 114.554 -0.035 0.000 2.635 176 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 176 T C 1.843 176.575 174.700 0.054 0.000 1.040 176 T CA 1.291 63.426 62.100 0.057 0.000 1.156 176 T CB -0.400 68.584 68.868 0.194 0.000 0.863 176 T HN 0.053 nan 8.240 nan 0.000 0.430 177 L N 1.202 122.440 121.223 0.025 0.000 2.012 177 L HA 0.009 4.348 4.340 -0.001 0.000 0.210 177 L C 2.221 179.080 176.870 -0.017 0.000 1.073 177 L CA 1.516 56.363 54.840 0.012 0.000 0.748 177 L CB -1.114 40.940 42.059 -0.008 0.000 0.891 177 L HN 0.234 nan 8.230 nan 0.000 0.431 178 L N -0.133 121.075 121.223 -0.025 0.000 2.012 178 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 178 L C 2.176 179.033 176.870 -0.022 0.000 1.073 178 L CA 2.403 57.228 54.840 -0.025 0.000 0.748 178 L CB -1.251 40.803 42.059 -0.008 0.000 0.891 178 L HN 0.531 nan 8.230 nan 0.000 0.431 179 D N -1.039 119.359 120.400 -0.003 0.000 2.149 179 D HA -0.237 4.402 4.640 -0.001 0.000 0.198 179 D C 2.164 178.462 176.300 -0.002 0.000 0.990 179 D CA 1.595 55.598 54.000 0.005 0.000 0.839 179 D CB -0.116 40.699 40.800 0.025 0.000 0.948 179 D HN 0.464 nan 8.370 nan 0.000 0.460 180 L N -0.118 121.104 121.223 -0.002 0.000 2.072 180 L HA -0.062 4.277 4.340 -0.001 0.000 0.205 180 L C 2.428 179.270 176.870 -0.047 0.000 1.079 180 L CA 0.586 55.418 54.840 -0.013 0.000 0.752 180 L CB -0.246 41.807 42.059 -0.010 0.000 0.906 180 L HN 0.178 nan 8.230 nan 0.000 0.436 181 I N -0.905 119.626 120.570 -0.065 0.000 2.226 181 I HA -0.315 3.855 4.170 -0.001 0.000 0.245 181 I C 2.540 178.595 176.117 -0.102 0.000 1.100 181 I CA 1.192 62.434 61.300 -0.096 0.000 1.374 181 I CB -0.212 37.728 38.000 -0.100 0.000 1.057 181 I HN 0.267 nan 8.210 nan 0.000 0.413 182 M N 0.010 119.556 119.600 -0.089 0.000 2.175 182 M HA -0.191 4.288 4.480 -0.001 0.000 0.264 182 M C 2.297 178.555 176.300 -0.070 0.000 1.063 182 M CA 1.662 56.897 55.300 -0.107 0.000 1.119 182 M CB -0.895 31.662 32.600 -0.073 0.000 1.377 182 M HN 0.055 nan 8.290 nan 0.000 0.415 183 K N 0.295 120.675 120.400 -0.033 0.000 2.002 183 K HA -0.127 4.192 4.320 -0.001 0.000 0.209 183 K C 2.048 178.657 176.600 0.014 0.000 1.048 183 K CA 1.405 57.692 56.287 0.000 0.000 0.930 183 K CB -0.307 32.204 32.500 0.018 0.000 0.714 183 K HN 0.122 nan 8.250 nan 0.000 0.438 184 R N -0.225 120.273 120.500 -0.002 0.000 2.159 184 R HA -0.112 4.228 4.340 -0.001 0.000 0.237 184 R C 2.143 178.450 176.300 0.012 0.000 1.131 184 R CA 1.622 57.732 56.100 0.016 0.000 0.982 184 R CB -0.091 30.153 30.300 -0.093 0.000 0.868 184 R HN 0.240 nan 8.270 nan 0.000 0.453 185 M N -0.116 119.455 119.600 -0.048 0.000 2.123 185 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 185 M C 1.725 178.009 176.300 -0.027 0.000 1.069 185 M CA 1.788 57.045 55.300 -0.071 0.000 1.133 185 M CB 0.015 32.498 32.600 -0.194 0.000 1.356 185 M HN 0.150 nan 8.290 nan 0.000 0.415 186 E N 0.115 120.305 120.200 -0.018 0.000 2.085 186 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 186 E C 1.888 178.503 176.600 0.024 0.000 0.994 186 E CA 1.298 57.704 56.400 0.009 0.000 0.801 186 E CB -0.338 29.370 29.700 0.014 0.000 0.743 186 E HN 0.597 nan 8.360 nan 0.000 0.453 187 Q N -0.142 119.682 119.800 0.039 0.000 2.170 187 Q HA -0.092 4.248 4.340 -0.001 0.000 0.203 187 Q C 1.812 177.839 176.000 0.046 0.000 0.976 187 Q CA 1.260 57.091 55.803 0.046 0.000 0.858 187 Q CB -0.032 28.756 28.738 0.084 0.000 0.907 187 Q HN 0.339 nan 8.270 nan 0.000 0.433 188 c N -0.124 118.511 118.600 0.058 0.000 2.799 188 c HA 0.210 4.779 4.570 -0.001 0.000 0.267 188 c C 0.869 174.982 174.090 0.039 0.000 1.257 188 c CA -0.774 55.589 56.329 0.057 0.000 1.702 188 c CB -0.240 42.315 42.510 0.074 0.000 1.934 188 c HN 0.157 nan 8.230 nan 0.000 0.594 189 V N 2.859 122.793 119.914 0.034 0.000 2.673 189 V HA 0.158 4.278 4.120 -0.001 0.000 0.303 189 V C 0.461 176.575 176.094 0.034 0.000 1.046 189 V CA 1.294 63.618 62.300 0.040 0.000 1.126 189 V CB -0.056 31.796 31.823 0.047 0.000 0.934 189 V HN 0.643 nan 8.190 nan 0.000 0.487 190 E N 0.000 120.222 120.200 0.037 0.000 2.725 190 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 190 E CA 0.000 56.418 56.400 0.029 0.000 0.976 190 E CB 0.000 29.715 29.700 0.025 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440