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 3nxk_1_B DATA FIRST_RESID 5 DATA SEQUENCE KSRIAILGTG GTIAGFIDST IATTGYAAGA IDIDVLIKAV PQIRDLADIS DATA SEQUENCE WEQIANIDSS NXCDEIWLRL AKKIAKLFAE GIDGVVITHG TDTXEETAYF DATA SEQUENCE LNLTIKSDKP VVLVGAXRPS TAISADGPKN LYNAVALVVN KEAKNKGVXV DATA SEQUENCE AINDKILSAR GVVKTHSLNV DAFSSPDFGD LGYIVDGKVF FYNNVIKAHT DATA SEQUENCE KNAPFDVSKL TSLPKVDILY SYSNDGSGVA AKALFEHGTK GIVVAGSGAG DATA SEQUENCE SIHKNQKDVL KELLKKGLKV VVSSRVVAGC VAVSDSDEKL GFISAEDLNP DATA SEQUENCE QKARVLLXLA LTKTSDPKKI QEYFLKY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.600 176.600 -0.000 0.000 0.988 5 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 5 K CB 0.000 32.502 32.500 0.003 0.000 1.064 6 S N 3.204 118.903 115.700 -0.001 0.000 2.584 6 S HA 0.497 4.967 4.470 0.000 0.000 0.273 6 S C -0.298 174.308 174.600 0.010 0.000 1.311 6 S CA -0.756 57.445 58.200 0.002 0.000 1.034 6 S CB 0.971 64.169 63.200 -0.003 0.000 0.939 6 S HN 0.549 nan 8.310 nan 0.000 0.513 7 R N 2.003 122.513 120.500 0.018 0.000 2.221 7 R HA 0.470 4.811 4.340 0.000 0.000 0.327 7 R C -0.694 175.632 176.300 0.043 0.000 1.033 7 R CA -0.437 55.678 56.100 0.024 0.000 0.887 7 R CB 0.511 30.823 30.300 0.020 0.000 1.057 7 R HN 0.573 nan 8.270 nan 0.000 0.455 8 I N 2.322 122.916 120.570 0.040 0.000 2.436 8 I HA 0.338 4.508 4.170 0.000 0.000 0.289 8 I C 0.089 176.237 176.117 0.052 0.000 1.010 8 I CA -0.854 60.478 61.300 0.053 0.000 1.098 8 I CB 1.659 39.684 38.000 0.041 0.000 1.266 8 I HN 0.623 nan 8.210 nan 0.000 0.434 9 A N 7.833 130.682 122.820 0.047 0.000 2.274 9 A HA 0.775 5.095 4.320 0.000 0.000 0.309 9 A C -0.303 177.313 177.584 0.054 0.000 1.226 9 A CA -0.435 51.623 52.037 0.035 0.000 0.853 9 A CB 0.496 19.486 19.000 -0.016 0.000 1.146 9 A HN 0.654 nan 8.150 nan 0.000 0.518 10 I N 3.680 124.313 120.570 0.105 0.000 2.328 10 I HA 0.249 4.419 4.170 0.000 0.000 0.287 10 I C -0.736 175.451 176.117 0.116 0.000 1.012 10 I CA -0.134 61.229 61.300 0.106 0.000 1.195 10 I CB 1.140 39.217 38.000 0.129 0.000 1.350 10 I HN 0.480 nan 8.210 nan 0.000 0.464 11 L N 6.067 127.333 121.223 0.071 0.000 2.272 11 L HA 0.565 4.905 4.340 0.000 0.000 0.289 11 L C 0.660 177.572 176.870 0.070 0.000 1.032 11 L CA -0.527 54.354 54.840 0.068 0.000 0.810 11 L CB 1.444 43.524 42.059 0.035 0.000 1.205 11 L HN 0.624 nan 8.230 nan 0.000 0.422 12 G N 0.239 109.082 108.800 0.071 0.000 2.332 12 G HA2 0.447 4.407 3.960 0.000 0.000 0.310 12 G HA3 0.447 4.407 3.960 0.000 0.000 0.310 12 G C 0.572 175.496 174.900 0.040 0.000 1.123 12 G CA -0.102 45.029 45.100 0.051 0.000 0.873 12 G HN 0.696 nan 8.290 nan 0.000 0.460 13 T N -1.342 113.226 114.554 0.023 0.000 3.043 13 T HA 0.523 4.873 4.350 0.000 0.000 0.272 13 T C 1.281 175.951 174.700 -0.049 0.000 0.990 13 T CA 0.971 63.061 62.100 -0.017 0.000 0.897 13 T CB 0.237 69.077 68.868 -0.047 0.000 1.111 13 T HN 2.095 nan 8.240 nan 0.000 0.529 14 G N 0.797 109.585 108.800 -0.020 0.000 2.594 14 G HA2 0.383 4.343 3.960 0.000 0.000 0.217 14 G HA3 0.383 4.343 3.960 0.000 0.000 0.217 14 G C 0.366 175.268 174.900 0.004 0.000 1.163 14 G CA 0.074 45.169 45.100 -0.009 0.000 1.074 14 G HN 2.007 nan 8.290 nan 0.000 0.589 15 G N -2.873 105.937 108.800 0.017 0.000 2.795 15 G HA2 0.244 4.204 3.960 0.000 0.000 0.664 15 G HA3 0.244 4.204 3.960 0.000 0.000 0.664 15 G C 0.815 175.780 174.900 0.108 0.000 1.381 15 G CA 0.735 45.873 45.100 0.064 0.000 0.853 15 G HN 1.932 nan 8.290 nan 0.000 0.545 16 T N 0.368 115.012 114.554 0.151 0.000 2.849 16 T HA -0.125 4.226 4.350 0.000 0.000 0.270 16 T C 2.415 177.104 174.700 -0.018 0.000 1.066 16 T CA 1.603 63.767 62.100 0.105 0.000 1.130 16 T CB -0.155 68.773 68.868 0.100 0.000 0.864 16 T HN 0.615 nan 8.240 nan 0.000 0.481 17 I N 0.651 121.234 120.570 0.022 0.000 2.454 17 I HA -0.093 4.077 4.170 0.000 0.000 0.254 17 I C 1.935 178.051 176.117 -0.001 0.000 1.156 17 I CA 0.868 62.169 61.300 0.002 0.000 1.433 17 I CB -0.135 37.881 38.000 0.025 0.000 1.082 17 I HN 0.186 nan 8.210 nan 0.000 0.432 18 A N 0.339 123.171 122.820 0.021 0.000 2.460 18 A HA 0.438 4.758 4.320 0.000 0.000 0.258 18 A C 1.006 178.629 177.584 0.065 0.000 1.300 18 A CA 0.131 52.186 52.037 0.029 0.000 0.913 18 A CB -0.721 18.294 19.000 0.025 0.000 1.031 18 A HN 0.401 nan 8.150 nan 0.000 0.512 19 G N -0.707 108.122 108.800 0.049 0.000 2.527 19 G HA2 0.428 4.388 3.960 0.000 0.000 0.248 19 G HA3 0.428 4.388 3.960 0.000 0.000 0.248 19 G C -0.765 174.212 174.900 0.129 0.000 1.231 19 G CA -0.219 44.946 45.100 0.108 0.000 0.838 19 G HN 0.411 nan 8.290 nan 0.000 0.570 20 F N 1.370 121.356 119.950 0.060 0.000 2.569 20 F HA 0.702 5.229 4.527 -0.000 0.000 0.312 20 F C -0.997 174.860 175.800 0.096 0.000 1.109 20 F CA -1.184 56.839 58.000 0.039 0.000 0.919 20 F CB 1.925 40.941 39.000 0.027 0.000 1.211 20 F HN 0.479 nan 8.300 nan 0.000 0.446 21 I N 4.715 124.911 120.570 -0.623 0.000 2.802 21 I HA 0.360 4.530 4.170 0.000 0.000 0.298 21 I C 0.065 175.770 176.117 -0.687 0.000 1.176 21 I CA -0.312 60.767 61.300 -0.369 0.000 1.025 21 I CB 1.867 39.846 38.000 -0.035 0.000 1.243 21 I HN 0.671 nan 8.210 nan 0.000 0.424 22 D N 2.127 122.369 120.400 -0.264 0.000 2.133 22 D HA -0.115 4.525 4.640 0.000 0.000 0.195 22 D C 0.805 177.006 176.300 -0.165 0.000 0.997 22 D CA 1.364 55.275 54.000 -0.148 0.000 0.840 22 D CB 0.059 40.876 40.800 0.029 0.000 0.947 22 D HN 0.416 nan 8.370 nan 0.000 0.452 23 S N -0.979 114.642 115.700 -0.133 0.000 2.580 23 S HA 0.163 4.633 4.470 0.000 0.000 0.274 23 S C 1.451 175.972 174.600 -0.132 0.000 1.329 23 S CA 0.060 58.201 58.200 -0.097 0.000 1.036 23 S CB 1.169 64.336 63.200 -0.055 0.000 0.919 23 S HN 0.298 nan 8.310 nan 0.000 0.515 24 T N 2.489 116.985 114.554 -0.097 0.000 3.067 24 T HA 0.170 4.520 4.350 0.000 0.000 0.257 24 T C 1.671 176.327 174.700 -0.073 0.000 1.105 24 T CA 0.369 62.413 62.100 -0.095 0.000 1.104 24 T CB -0.294 68.532 68.868 -0.070 0.000 0.925 24 T HN 0.606 nan 8.240 nan 0.000 0.498 25 I N 1.525 122.062 120.570 -0.055 0.000 2.400 25 I HA 0.253 4.423 4.170 0.000 0.000 0.248 25 I C 1.835 177.933 176.117 -0.032 0.000 1.109 25 I CA 0.028 61.305 61.300 -0.037 0.000 1.425 25 I CB -0.390 37.595 38.000 -0.025 0.000 1.094 25 I HN 0.276 nan 8.210 nan 0.000 0.425 26 A N 0.369 123.171 122.820 -0.030 0.000 2.462 26 A HA 0.227 4.547 4.320 0.000 0.000 0.243 26 A C 0.753 178.338 177.584 0.002 0.000 1.076 26 A CA 0.449 52.484 52.037 -0.004 0.000 0.773 26 A CB 0.138 19.142 19.000 0.006 0.000 1.010 26 A HN 0.295 nan 8.150 nan 0.000 0.493 27 T N 0.294 114.878 114.554 0.049 0.000 3.016 27 T HA 0.177 4.527 4.350 0.000 0.000 0.271 27 T C 0.560 175.422 174.700 0.270 0.000 0.968 27 T CA 0.776 62.915 62.100 0.065 0.000 0.891 27 T CB -0.016 68.864 68.868 0.021 0.000 1.149 27 T HN 1.033 nan 8.240 nan 0.000 0.524 28 T N -1.514 113.182 114.554 0.237 0.000 2.912 28 T HA 0.611 4.961 4.350 0.000 0.000 0.288 28 T C 1.127 175.887 174.700 0.100 0.000 1.030 28 T CA 0.237 62.459 62.100 0.204 0.000 1.020 28 T CB 1.804 70.716 68.868 0.075 0.000 1.056 28 T HN 0.262 nan 8.240 nan 0.000 0.480 29 G N 0.901 109.620 108.800 -0.136 0.000 2.213 29 G HA2 -0.214 3.746 3.960 0.000 0.000 0.236 29 G HA3 -0.214 3.746 3.960 0.000 0.000 0.236 29 G C 0.057 174.877 174.900 -0.133 0.000 0.991 29 G CA 0.117 45.139 45.100 -0.130 0.000 0.629 29 G HN 1.422 nan 8.290 nan 0.000 0.517 30 Y N -0.073 120.234 120.300 0.011 0.000 2.459 30 Y HA 0.559 5.110 4.550 0.001 0.000 0.349 30 Y C 0.658 176.588 175.900 0.051 0.000 1.266 30 Y CA -1.135 56.983 58.100 0.030 0.000 1.483 30 Y CB 0.325 38.792 38.460 0.012 0.000 1.362 30 Y HN 0.780 nan 8.280 nan 0.000 0.628 31 A N 2.066 125.020 122.820 0.223 0.000 2.316 31 A HA 0.655 4.975 4.320 0.000 0.000 0.311 31 A C 0.265 178.000 177.584 0.251 0.000 1.339 31 A CA -0.331 51.792 52.037 0.144 0.000 0.960 31 A CB -1.121 17.955 19.000 0.126 0.000 1.152 31 A HN 1.151 nan 8.150 nan 0.000 0.547 32 A N 2.129 125.077 122.820 0.212 0.000 2.462 32 A HA 0.522 4.843 4.320 0.000 0.000 0.243 32 A C 1.391 179.050 177.584 0.126 0.000 1.076 32 A CA 0.533 52.717 52.037 0.245 0.000 0.773 32 A CB -0.285 18.841 19.000 0.210 0.000 1.010 32 A HN 2.650 nan 8.150 nan 0.000 0.493 33 G N 0.084 108.946 108.800 0.104 0.000 2.248 33 G HA2 0.142 4.102 3.960 0.000 0.000 0.263 33 G HA3 0.142 4.102 3.960 0.000 0.000 0.263 33 G C 0.638 175.566 174.900 0.046 0.000 1.082 33 G CA 0.671 45.803 45.100 0.053 0.000 0.863 33 G HN 1.942 nan 8.290 nan 0.000 0.495 34 A N -0.840 122.020 122.820 0.067 0.000 2.035 34 A HA 0.631 4.951 4.320 0.000 0.000 0.208 34 A C 1.079 178.668 177.584 0.008 0.000 1.206 34 A CA 0.816 52.876 52.037 0.039 0.000 0.773 34 A CB 0.294 19.342 19.000 0.079 0.000 0.878 34 A HN 0.624 nan 8.150 nan 0.000 0.469 35 I N 1.610 122.196 120.570 0.025 0.000 2.353 35 I HA 0.261 4.431 4.170 0.000 0.000 0.293 35 I C -0.863 175.241 176.117 -0.022 0.000 0.992 35 I CA -0.973 60.327 61.300 0.000 0.000 1.268 35 I CB 0.489 38.500 38.000 0.018 0.000 1.387 35 I HN 0.070 nan 8.210 nan 0.000 0.478 36 D N 3.752 124.127 120.400 -0.043 0.000 2.443 36 D HA -0.030 4.611 4.640 0.000 0.000 0.239 36 D C 1.233 177.470 176.300 -0.105 0.000 1.136 36 D CA 0.008 53.973 54.000 -0.060 0.000 0.879 36 D CB 1.650 42.411 40.800 -0.064 0.000 1.195 36 D HN 0.416 nan 8.370 nan 0.000 0.443 37 I N 2.451 122.956 120.570 -0.108 0.000 2.454 37 I HA -0.240 3.930 4.170 0.000 0.000 0.254 37 I C 1.827 177.734 176.117 -0.349 0.000 1.156 37 I CA 1.405 62.615 61.300 -0.150 0.000 1.433 37 I CB -0.284 37.679 38.000 -0.062 0.000 1.082 37 I HN 0.447 nan 8.210 nan 0.000 0.432 38 D N -0.378 119.689 120.400 -0.555 0.000 2.183 38 D HA -0.138 4.502 4.640 0.000 0.000 0.203 38 D C 1.955 177.940 176.300 -0.524 0.000 0.969 38 D CA 1.356 54.783 54.000 -0.955 0.000 0.842 38 D CB -0.664 39.463 40.800 -1.123 0.000 0.957 38 D HN 0.306 nan 8.370 nan 0.000 0.484 39 V N 1.355 121.091 119.914 -0.297 0.000 2.407 39 V HA -0.213 3.907 4.120 0.000 0.000 0.248 39 V C 2.833 178.838 176.094 -0.148 0.000 1.055 39 V CA 1.063 63.257 62.300 -0.178 0.000 1.049 39 V CB -0.565 31.195 31.823 -0.105 0.000 0.662 39 V HN 0.198 nan 8.190 nan 0.000 0.455 40 L N -0.821 120.314 121.223 -0.147 0.000 2.056 40 L HA -0.149 4.191 4.340 0.000 0.000 0.207 40 L C 2.345 179.152 176.870 -0.104 0.000 1.078 40 L CA 1.563 56.344 54.840 -0.098 0.000 0.749 40 L CB -0.403 41.611 42.059 -0.075 0.000 0.901 40 L HN 0.267 nan 8.230 nan 0.000 0.433 41 I N -0.143 120.323 120.570 -0.173 0.000 2.163 41 I HA -0.295 3.875 4.170 0.000 0.000 0.240 41 I C 2.337 178.385 176.117 -0.114 0.000 1.081 41 I CA 1.417 62.629 61.300 -0.146 0.000 1.353 41 I CB -0.274 37.584 38.000 -0.236 0.000 1.054 41 I HN 0.180 nan 8.210 nan 0.000 0.407 42 K N 0.962 121.262 120.400 -0.167 0.000 2.360 42 K HA -0.100 4.220 4.320 0.000 0.000 0.201 42 K C 2.010 178.577 176.600 -0.055 0.000 1.046 42 K CA 1.117 57.345 56.287 -0.099 0.000 0.945 42 K CB -0.187 32.244 32.500 -0.116 0.000 0.750 42 K HN 0.340 nan 8.250 nan 0.000 0.464 43 A N 1.006 123.793 122.820 -0.056 0.000 2.014 43 A HA -0.029 4.292 4.320 0.000 0.000 0.218 43 A C 1.197 178.769 177.584 -0.019 0.000 1.163 43 A CA 0.623 52.639 52.037 -0.034 0.000 0.652 43 A CB 0.307 19.286 19.000 -0.035 0.000 0.808 43 A HN 0.135 nan 8.150 nan 0.000 0.449 44 V N 0.873 120.783 119.914 -0.006 0.000 2.276 44 V HA 0.330 4.451 4.120 0.000 0.000 0.268 44 V C -2.174 173.944 176.094 0.040 0.000 1.032 44 V CA -1.812 60.498 62.300 0.018 0.000 0.810 44 V CB 1.319 33.170 31.823 0.047 0.000 1.060 44 V HN 0.166 nan 8.190 nan 0.000 0.446 45 P HA -0.196 nan 4.420 nan 0.000 0.215 45 P C 1.325 178.664 177.300 0.066 0.000 1.157 45 P CA 1.508 64.629 63.100 0.036 0.000 0.874 45 P CB 0.250 31.962 31.700 0.019 0.000 0.790 46 Q N -0.842 119.004 119.800 0.077 0.000 2.297 46 Q HA -0.123 4.218 4.340 0.000 0.000 0.208 46 Q C 2.091 178.216 176.000 0.208 0.000 0.981 46 Q CA 1.009 56.889 55.803 0.128 0.000 0.876 46 Q CB -1.068 27.726 28.738 0.093 0.000 0.921 46 Q HN 0.305 nan 8.270 nan 0.000 0.446 47 I N 0.249 120.945 120.570 0.211 0.000 2.399 47 I HA -0.294 3.876 4.170 0.000 0.000 0.254 47 I C 1.847 178.015 176.117 0.084 0.000 1.146 47 I CA 0.933 62.319 61.300 0.144 0.000 1.412 47 I CB -0.110 37.958 38.000 0.113 0.000 1.076 47 I HN 0.215 nan 8.210 nan 0.000 0.432 48 R N 0.551 121.104 120.500 0.088 0.000 2.235 48 R HA -0.089 4.251 4.340 0.000 0.000 0.213 48 R C 1.275 177.611 176.300 0.060 0.000 1.059 48 R CA 0.856 57.001 56.100 0.075 0.000 0.997 48 R CB -0.547 29.799 30.300 0.076 0.000 0.884 48 R HN 0.441 nan 8.270 nan 0.000 0.462 49 D N 0.272 120.712 120.400 0.067 0.000 2.289 49 D HA -0.010 4.630 4.640 0.000 0.000 0.207 49 D C 1.866 178.188 176.300 0.037 0.000 0.966 49 D CA 0.427 54.460 54.000 0.055 0.000 0.868 49 D CB 0.154 40.995 40.800 0.068 0.000 0.943 49 D HN 0.182 nan 8.370 nan 0.000 0.514 50 L N -0.028 121.210 121.223 0.024 0.000 2.240 50 L HA 0.179 4.519 4.340 0.000 0.000 0.211 50 L C 0.998 177.860 176.870 -0.014 0.000 1.106 50 L CA 0.318 55.146 54.840 -0.019 0.000 0.793 50 L CB -0.017 41.985 42.059 -0.095 0.000 0.927 50 L HN -0.070 nan 8.230 nan 0.000 0.446 51 A N -1.573 121.250 122.820 0.005 0.000 2.522 51 A HA 0.361 4.681 4.320 0.000 0.000 0.291 51 A C -1.705 175.895 177.584 0.026 0.000 1.039 51 A CA -0.814 51.229 52.037 0.010 0.000 0.643 51 A CB 0.483 19.484 19.000 0.002 0.000 1.310 51 A HN -0.093 nan 8.150 nan 0.000 0.436 52 D N 1.965 122.378 120.400 0.022 0.000 2.374 52 D HA 0.412 5.052 4.640 0.000 0.000 0.240 52 D C -0.087 176.233 176.300 0.034 0.000 1.229 52 D CA 0.301 54.316 54.000 0.025 0.000 0.895 52 D CB 0.352 41.158 40.800 0.010 0.000 1.046 52 D HN 0.345 nan 8.370 nan 0.000 0.498 53 I N 2.206 122.814 120.570 0.065 0.000 2.342 53 I HA 0.148 4.318 4.170 0.000 0.000 0.291 53 I C 0.939 177.103 176.117 0.078 0.000 1.010 53 I CA -0.419 60.947 61.300 0.109 0.000 1.308 53 I CB 0.624 38.738 38.000 0.190 0.000 1.400 53 I HN 0.177 nan 8.210 nan 0.000 0.488 54 S N 6.098 121.820 115.700 0.036 0.000 2.638 54 S HA 0.848 5.318 4.470 0.000 0.000 0.302 54 S C -1.247 173.393 174.600 0.068 0.000 1.096 54 S CA -0.695 57.429 58.200 -0.126 0.000 0.953 54 S CB 2.415 65.503 63.200 -0.187 0.000 1.107 54 S HN 0.634 nan 8.310 nan 0.000 0.503 55 W N -0.221 121.077 121.300 -0.004 0.000 3.217 55 W HA 0.844 5.504 4.660 0.000 0.000 0.323 55 W C -1.346 175.169 176.519 -0.007 0.000 1.216 55 W CA -0.686 56.656 57.345 -0.005 0.000 1.194 55 W CB 0.794 30.254 29.460 0.000 0.000 1.397 55 W HN 0.890 nan 8.180 nan 0.000 0.537 56 E N 1.454 121.807 120.200 0.255 0.000 2.331 56 E HA 0.287 4.637 4.350 0.000 0.000 0.275 56 E C -1.527 175.174 176.600 0.168 0.000 0.895 56 E CA -1.001 55.500 56.400 0.168 0.000 0.753 56 E CB 2.322 32.052 29.700 0.050 0.000 1.216 56 E HN 0.549 nan 8.360 nan 0.000 0.434 57 Q N 4.471 124.357 119.800 0.143 0.000 2.322 57 Q HA 0.235 4.575 4.340 0.000 0.000 0.256 57 Q C 0.168 176.203 176.000 0.059 0.000 0.960 57 Q CA -0.075 55.782 55.803 0.091 0.000 0.934 57 Q CB 0.796 29.581 28.738 0.078 0.000 1.200 57 Q HN 0.618 nan 8.270 nan 0.000 0.435 58 I N 1.694 122.293 120.570 0.048 0.000 2.731 58 I HA 0.313 4.483 4.170 0.000 0.000 0.260 58 I C 0.607 176.739 176.117 0.025 0.000 1.138 58 I CA 0.723 62.045 61.300 0.037 0.000 1.461 58 I CB -0.698 37.328 38.000 0.043 0.000 1.128 58 I HN 0.642 nan 8.210 nan 0.000 0.438 59 A N 0.374 123.206 122.820 0.019 0.000 2.599 59 A HA 0.619 4.939 4.320 0.000 0.000 0.290 59 A C -0.954 176.630 177.584 -0.001 0.000 1.101 59 A CA -0.467 51.572 52.037 0.004 0.000 0.674 59 A CB 1.464 20.460 19.000 -0.007 0.000 1.277 59 A HN 0.089 nan 8.150 nan 0.000 0.419 60 N N 0.742 119.437 118.700 -0.007 0.000 2.750 60 N HA 0.470 5.211 4.740 0.000 0.000 0.253 60 N C -1.123 174.380 175.510 -0.011 0.000 1.408 60 N CA -0.046 53.000 53.050 -0.006 0.000 0.780 60 N CB 0.492 38.979 38.487 0.000 0.000 1.191 60 N HN 0.771 nan 8.380 nan 0.000 0.511 61 I N -2.975 117.580 120.570 -0.025 0.000 3.108 61 I HA 0.598 4.768 4.170 0.000 0.000 0.312 61 I C -0.225 175.878 176.117 -0.024 0.000 1.095 61 I CA -0.918 60.366 61.300 -0.027 0.000 1.000 61 I CB 2.042 40.016 38.000 -0.044 0.000 1.229 61 I HN -0.103 nan 8.210 nan 0.000 0.454 62 D N 2.210 122.601 120.400 -0.014 0.000 2.383 62 D HA 0.042 4.683 4.640 0.000 0.000 0.252 62 D C 1.181 177.470 176.300 -0.018 0.000 1.166 62 D CA 0.300 54.300 54.000 -0.000 0.000 0.879 62 D CB 1.538 42.334 40.800 -0.006 0.000 1.164 62 D HN 0.750 nan 8.370 nan 0.000 0.462 63 S N 1.483 117.179 115.700 -0.007 0.000 2.515 63 S HA -0.154 4.316 4.470 0.000 0.000 0.231 63 S C 1.724 176.353 174.600 0.048 0.000 0.987 63 S CA 0.979 59.173 58.200 -0.011 0.000 0.936 63 S CB -0.130 63.084 63.200 0.024 0.000 0.766 63 S HN 0.421 nan 8.310 nan 0.000 0.528 64 S N 1.264 116.987 115.700 0.038 0.000 2.507 64 S HA 0.088 4.558 4.470 0.000 0.000 0.235 64 S C 0.665 175.263 174.600 -0.004 0.000 0.988 64 S CA -0.076 58.142 58.200 0.030 0.000 0.944 64 S CB -0.482 62.728 63.200 0.016 0.000 0.762 64 S HN 0.520 nan 8.310 nan 0.000 0.526 68 D N 0.497 120.551 120.400 -0.578 0.000 2.144 68 D HA -0.114 4.526 4.640 0.000 0.000 0.199 68 D C 1.829 177.986 176.300 -0.239 0.000 0.984 68 D CA 1.832 55.554 54.000 -0.463 0.000 0.834 68 D CB -0.095 40.553 40.800 -0.254 0.000 0.955 68 D HN 0.778 nan 8.370 nan 0.000 0.465 69 E N 0.636 120.730 120.200 -0.177 0.000 2.077 69 E HA -0.127 4.223 4.350 0.000 0.000 0.193 69 E C 2.307 178.884 176.600 -0.039 0.000 0.989 69 E CA 0.481 56.834 56.400 -0.080 0.000 0.800 69 E CB -0.095 29.564 29.700 -0.069 0.000 0.746 69 E HN 0.310 nan 8.360 nan 0.000 0.452 70 I N -0.197 120.333 120.570 -0.067 0.000 2.252 70 I HA -0.263 3.907 4.170 0.000 0.000 0.245 70 I C 2.248 178.454 176.117 0.149 0.000 1.102 70 I CA 0.813 62.126 61.300 0.022 0.000 1.385 70 I CB -0.434 37.569 38.000 0.005 0.000 1.064 70 I HN 0.196 nan 8.210 nan 0.000 0.414 71 W N 1.123 122.329 121.300 -0.158 0.000 2.318 71 W HA -0.198 4.462 4.660 -0.000 0.000 0.313 71 W C 2.457 178.916 176.519 -0.101 0.000 1.221 71 W CA 1.017 58.196 57.345 -0.276 0.000 1.266 71 W CB -1.320 27.642 29.460 -0.831 0.000 1.150 71 W HN 0.112 nan 8.180 nan 0.000 0.496 72 L N -0.638 120.674 121.223 0.148 0.000 2.056 72 L HA -0.186 4.154 4.340 0.000 0.000 0.207 72 L C 2.659 179.611 176.870 0.137 0.000 1.078 72 L CA 1.453 56.398 54.840 0.175 0.000 0.749 72 L CB -0.814 41.312 42.059 0.112 0.000 0.901 72 L HN -0.113 nan 8.230 nan 0.000 0.433 73 R N 0.141 120.698 120.500 0.095 0.000 2.080 73 R HA -0.169 4.171 4.340 0.000 0.000 0.236 73 R C 2.338 178.682 176.300 0.074 0.000 1.137 73 R CA 1.499 57.640 56.100 0.068 0.000 0.943 73 R CB -0.323 30.006 30.300 0.048 0.000 0.846 73 R HN 0.225 nan 8.270 nan 0.000 0.431 74 L N -0.318 120.968 121.223 0.104 0.000 1.989 74 L HA -0.235 4.105 4.340 0.000 0.000 0.211 74 L C 2.588 179.498 176.870 0.066 0.000 1.071 74 L CA 1.547 56.440 54.840 0.087 0.000 0.749 74 L CB -0.612 41.524 42.059 0.127 0.000 0.890 74 L HN 0.371 nan 8.230 nan 0.000 0.431 75 A N 0.013 122.914 122.820 0.134 0.000 1.883 75 A HA -0.253 4.068 4.320 0.000 0.000 0.217 75 A C 2.287 179.893 177.584 0.037 0.000 1.186 75 A CA 1.992 54.088 52.037 0.098 0.000 0.624 75 A CB -0.422 18.693 19.000 0.192 0.000 0.822 75 A HN 0.371 nan 8.150 nan 0.000 0.444 76 K N -0.635 119.797 120.400 0.053 0.000 2.057 76 K HA -0.164 4.156 4.320 0.000 0.000 0.206 76 K C 2.183 178.776 176.600 -0.011 0.000 1.050 76 K CA 1.565 57.866 56.287 0.024 0.000 0.935 76 K CB -0.143 32.378 32.500 0.035 0.000 0.715 76 K HN 0.354 nan 8.250 nan 0.000 0.439 77 K N 1.855 122.244 120.400 -0.019 0.000 2.057 77 K HA -0.073 4.247 4.320 0.000 0.000 0.207 77 K C 1.779 178.305 176.600 -0.123 0.000 1.049 77 K CA 1.196 57.452 56.287 -0.051 0.000 0.931 77 K CB -0.233 32.245 32.500 -0.037 0.000 0.714 77 K HN 0.081 nan 8.250 nan 0.000 0.440 78 I N 0.417 120.887 120.570 -0.167 0.000 2.179 78 I HA -0.258 3.912 4.170 0.000 0.000 0.242 78 I C 2.320 178.224 176.117 -0.354 0.000 1.088 78 I CA 1.240 62.316 61.300 -0.373 0.000 1.357 78 I CB -0.520 37.272 38.000 -0.347 0.000 1.051 78 I HN 0.258 nan 8.210 nan 0.000 0.409 79 A N 0.764 123.511 122.820 -0.122 0.000 1.908 79 A HA -0.270 4.050 4.320 0.000 0.000 0.218 79 A C 2.418 180.011 177.584 0.015 0.000 1.181 79 A CA 1.976 54.016 52.037 0.005 0.000 0.627 79 A CB -0.550 18.463 19.000 0.021 0.000 0.818 79 A HN 0.361 nan 8.150 nan 0.000 0.445 80 K N -0.318 120.065 120.400 -0.028 0.000 2.002 80 K HA -0.086 4.234 4.320 0.000 0.000 0.209 80 K C 1.965 178.557 176.600 -0.015 0.000 1.048 80 K CA 1.501 57.780 56.287 -0.014 0.000 0.930 80 K CB -0.358 32.128 32.500 -0.024 0.000 0.714 80 K HN 0.466 nan 8.250 nan 0.000 0.438 81 L N 0.303 121.478 121.223 -0.079 0.000 2.012 81 L HA -0.204 4.136 4.340 0.000 0.000 0.210 81 L C 2.523 179.425 176.870 0.054 0.000 1.073 81 L CA 1.131 55.930 54.840 -0.069 0.000 0.748 81 L CB -0.553 41.407 42.059 -0.164 0.000 0.891 81 L HN 0.147 nan 8.230 nan 0.000 0.431 82 F N 0.398 120.341 119.950 -0.012 0.000 2.161 82 F HA -0.211 4.316 4.527 0.000 0.000 0.300 82 F C 2.589 178.380 175.800 -0.015 0.000 1.089 82 F CA 0.993 58.984 58.000 -0.015 0.000 1.282 82 F CB -1.192 37.798 39.000 -0.017 0.000 1.010 82 F HN 0.041 nan 8.300 nan 0.000 0.485 83 A N -0.641 122.286 122.820 0.179 0.000 2.119 83 A HA -0.093 4.227 4.320 0.000 0.000 0.217 83 A C 1.732 179.352 177.584 0.059 0.000 1.153 83 A CA 1.028 53.120 52.037 0.091 0.000 0.692 83 A CB -0.612 18.425 19.000 0.062 0.000 0.799 83 A HN 0.440 nan 8.150 nan 0.000 0.458 84 E N -1.559 118.676 120.200 0.059 0.000 2.465 84 E HA 0.338 4.688 4.350 0.000 0.000 0.195 84 E C 0.886 177.508 176.600 0.036 0.000 1.028 84 E CA 0.262 56.682 56.400 0.033 0.000 0.899 84 E CB 0.250 29.958 29.700 0.014 0.000 1.032 84 E HN 0.636 nan 8.360 nan 0.000 0.468 85 G N 1.025 109.861 108.800 0.060 0.000 2.205 85 G HA2 -0.174 3.787 3.960 0.000 0.000 0.180 85 G HA3 -0.174 3.787 3.960 0.000 0.000 0.180 85 G C 0.162 175.103 174.900 0.069 0.000 1.004 85 G CA -0.659 44.470 45.100 0.048 0.000 0.670 85 G HN 0.120 nan 8.290 nan 0.000 0.496 86 I N 2.157 122.801 120.570 0.123 0.000 2.588 86 I HA 0.206 4.376 4.170 0.000 0.000 0.283 86 I C 0.826 177.071 176.117 0.213 0.000 1.119 86 I CA -0.040 61.355 61.300 0.159 0.000 1.419 86 I CB 0.963 39.057 38.000 0.156 0.000 1.394 86 I HN 0.031 nan 8.210 nan 0.000 0.562 87 D N 4.176 124.653 120.400 0.127 0.000 2.271 87 D HA 0.137 4.777 4.640 0.000 0.000 0.206 87 D C 0.911 177.257 176.300 0.076 0.000 0.967 87 D CA 0.644 54.674 54.000 0.051 0.000 0.867 87 D CB 0.954 41.763 40.800 0.015 0.000 0.960 87 D HN 0.718 nan 8.370 nan 0.000 0.509 88 G N -0.431 108.499 108.800 0.216 0.000 2.698 88 G HA2 0.482 4.443 3.960 0.000 0.000 0.293 88 G HA3 0.482 4.443 3.960 0.000 0.000 0.293 88 G C -1.658 173.398 174.900 0.260 0.000 1.437 88 G CA -0.399 44.858 45.100 0.262 0.000 0.852 88 G HN -0.071 nan 8.290 nan 0.000 0.499 89 V N 0.104 120.151 119.914 0.222 0.000 2.656 89 V HA 0.678 4.798 4.120 0.000 0.000 0.307 89 V C -0.426 175.697 176.094 0.047 0.000 1.051 89 V CA -0.724 61.614 62.300 0.065 0.000 0.893 89 V CB 1.908 33.683 31.823 -0.081 0.000 0.999 89 V HN 0.656 nan 8.190 nan 0.000 0.426 90 V N 5.593 125.524 119.914 0.028 0.000 2.495 90 V HA 0.544 4.664 4.120 0.000 0.000 0.298 90 V C -0.370 175.739 176.094 0.025 0.000 1.031 90 V CA -0.435 61.877 62.300 0.020 0.000 0.871 90 V CB 1.836 33.668 31.823 0.015 0.000 0.988 90 V HN 0.678 nan 8.190 nan 0.000 0.432 91 I N 4.148 124.733 120.570 0.025 0.000 2.355 91 I HA 0.367 4.537 4.170 0.000 0.000 0.288 91 I C 0.509 176.672 176.117 0.075 0.000 0.999 91 I CA -0.391 60.942 61.300 0.054 0.000 1.163 91 I CB 1.944 39.983 38.000 0.065 0.000 1.316 91 I HN 0.675 nan 8.210 nan 0.000 0.454 92 T N 2.248 116.850 114.554 0.079 0.000 2.832 92 T HA 0.355 4.705 4.350 0.000 0.000 0.296 92 T C -0.401 174.383 174.700 0.140 0.000 0.968 92 T CA -0.366 61.785 62.100 0.086 0.000 1.107 92 T CB 1.159 70.056 68.868 0.049 0.000 0.916 92 T HN 0.564 nan 8.240 nan 0.000 0.517 93 H N 0.856 119.946 119.070 0.035 0.000 3.046 93 H HA 0.472 5.028 4.556 0.000 0.000 0.361 93 H C 0.178 175.553 175.328 0.078 0.000 1.235 93 H CA -0.423 55.660 56.048 0.058 0.000 1.146 93 H CB 1.848 31.641 29.762 0.051 0.000 1.859 93 H HN 1.006 nan 8.280 nan 0.000 0.548 94 G N 0.400 109.236 108.800 0.061 0.000 2.527 94 G HA2 0.163 4.123 3.960 0.000 0.000 0.248 94 G HA3 0.163 4.123 3.960 0.000 0.000 0.248 94 G C 1.091 176.222 174.900 0.386 0.000 1.231 94 G CA 0.288 45.498 45.100 0.182 0.000 0.838 94 G HN 0.667 nan 8.290 nan 0.000 0.570 95 T N -1.582 113.167 114.554 0.326 0.000 3.043 95 T HA -0.046 4.304 4.350 0.000 0.000 0.263 95 T C 1.424 176.368 174.700 0.406 0.000 1.094 95 T CA 1.266 63.630 62.100 0.440 0.000 1.127 95 T CB 0.010 69.148 68.868 0.450 0.000 0.905 95 T HN 0.326 nan 8.240 nan 0.000 0.490 96 D N 2.431 122.998 120.400 0.278 0.000 2.149 96 D HA -0.004 4.636 4.640 0.000 0.000 0.198 96 D C 1.504 177.945 176.300 0.235 0.000 0.990 96 D CA 1.686 55.809 54.000 0.205 0.000 0.839 96 D CB -0.197 40.687 40.800 0.140 0.000 0.948 96 D HN 0.722 nan 8.370 nan 0.000 0.460 100 E N 1.372 121.674 120.200 0.171 0.000 2.017 100 E HA -0.115 4.235 4.350 0.000 0.000 0.193 100 E C 1.742 178.316 176.600 -0.042 0.000 0.997 100 E CA 1.941 58.478 56.400 0.229 0.000 0.804 100 E CB -0.102 29.893 29.700 0.492 0.000 0.757 100 E HN 0.092 nan 8.360 nan 0.000 0.448 101 T N 1.120 115.661 114.554 -0.022 0.000 2.699 101 T HA -0.225 4.125 4.350 0.000 0.000 0.268 101 T C 1.983 176.492 174.700 -0.318 0.000 1.036 101 T CA 1.353 63.235 62.100 -0.364 0.000 1.147 101 T CB -0.328 68.493 68.868 -0.079 0.000 0.862 101 T HN 0.276 nan 8.240 nan 0.000 0.446 102 A N 0.443 123.144 122.820 -0.199 0.000 1.902 102 A HA -0.112 4.208 4.320 0.000 0.000 0.217 102 A C 2.136 179.679 177.584 -0.069 0.000 1.181 102 A CA 1.553 53.506 52.037 -0.140 0.000 0.623 102 A CB -0.930 17.995 19.000 -0.124 0.000 0.818 102 A HN 0.562 nan 8.150 nan 0.000 0.443 103 Y N -1.044 119.145 120.300 -0.185 0.000 2.263 103 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 103 Y C 1.895 177.662 175.900 -0.222 0.000 1.130 103 Y CA 0.824 58.824 58.100 -0.166 0.000 1.179 103 Y CB -0.687 37.709 38.460 -0.106 0.000 0.998 103 Y HN 0.341 nan 8.280 nan 0.000 0.532 104 F N 0.277 119.901 119.950 -0.544 0.000 2.091 104 F HA -0.280 4.247 4.527 0.000 0.000 0.299 104 F C 1.963 177.476 175.800 -0.478 0.000 1.103 104 F CA 1.959 59.545 58.000 -0.690 0.000 1.228 104 F CB -0.613 37.692 39.000 -1.159 0.000 0.984 104 F HN 0.022 nan 8.300 nan 0.000 0.477 105 L N -0.046 120.979 121.223 -0.331 0.000 2.083 105 L HA -0.243 4.097 4.340 0.000 0.000 0.209 105 L C 2.206 178.911 176.870 -0.274 0.000 1.083 105 L CA 1.595 56.274 54.840 -0.269 0.000 0.752 105 L CB -0.984 41.001 42.059 -0.123 0.000 0.899 105 L HN 0.210 nan 8.230 nan 0.000 0.433 106 N N 0.390 118.950 118.700 -0.233 0.000 2.192 106 N HA -0.184 4.557 4.740 0.000 0.000 0.188 106 N C 1.610 177.004 175.510 -0.192 0.000 1.013 106 N CA 1.318 54.279 53.050 -0.149 0.000 0.863 106 N CB -0.026 38.444 38.487 -0.028 0.000 0.990 106 N HN 0.268 nan 8.380 nan 0.000 0.430 107 L N -1.594 119.397 121.223 -0.387 0.000 2.554 107 L HA 0.169 4.509 4.340 0.000 0.000 0.225 107 L C 1.246 177.926 176.870 -0.316 0.000 1.104 107 L CA 0.884 55.505 54.840 -0.366 0.000 0.866 107 L CB 0.180 41.898 42.059 -0.568 0.000 1.047 107 L HN 0.281 nan 8.230 nan 0.000 0.468 108 T N -4.093 110.212 114.554 -0.415 0.000 3.043 108 T HA 0.342 4.692 4.350 0.000 0.000 0.272 108 T C 0.459 175.040 174.700 -0.197 0.000 0.990 108 T CA -0.159 61.725 62.100 -0.360 0.000 0.897 108 T CB 0.146 68.626 68.868 -0.647 0.000 1.111 108 T HN -0.049 nan 8.240 nan 0.000 0.529 109 I N 2.615 123.100 120.570 -0.142 0.000 2.307 109 I HA 0.351 4.521 4.170 0.000 0.000 0.289 109 I C 0.419 176.536 176.117 -0.000 0.000 1.021 109 I CA -0.792 60.488 61.300 -0.034 0.000 1.224 109 I CB 1.327 39.338 38.000 0.018 0.000 1.376 109 I HN -0.157 nan 8.210 nan 0.000 0.470 110 K N 4.521 124.929 120.400 0.013 0.000 3.100 110 K HA 0.227 4.547 4.320 0.000 0.000 0.256 110 K C -0.151 176.458 176.600 0.014 0.000 1.146 110 K CA 0.007 56.295 56.287 0.001 0.000 1.233 110 K CB 0.124 32.617 32.500 -0.012 0.000 1.226 110 K HN 0.518 nan 8.250 nan 0.000 0.442 111 S N -0.133 115.580 115.700 0.022 0.000 2.569 111 S HA 0.287 4.757 4.470 0.000 0.000 0.280 111 S C -0.130 174.413 174.600 -0.095 0.000 1.111 111 S CA -0.652 57.516 58.200 -0.052 0.000 0.887 111 S CB 1.380 64.536 63.200 -0.073 0.000 1.095 111 S HN 0.149 nan 8.310 nan 0.000 0.476 112 D N 1.596 121.904 120.400 -0.153 0.000 2.350 112 D HA 0.135 4.775 4.640 0.000 0.000 0.213 112 D C -0.080 176.094 176.300 -0.211 0.000 1.031 112 D CA 0.414 54.335 54.000 -0.131 0.000 0.861 112 D CB 0.233 40.975 40.800 -0.097 0.000 0.926 112 D HN 0.447 nan 8.370 nan 0.000 0.520 113 K N 1.894 122.052 120.400 -0.404 0.000 2.436 113 K HA 0.125 4.445 4.320 0.000 0.000 0.275 113 K C -2.451 173.995 176.600 -0.257 0.000 0.999 113 K CA -1.267 54.726 56.287 -0.490 0.000 0.980 113 K CB 0.264 32.105 32.500 -1.099 0.000 0.919 113 K HN -0.112 nan 8.250 nan 0.000 0.484 114 P HA -0.049 nan 4.420 nan 0.000 0.262 114 P C -1.002 176.376 177.300 0.130 0.000 1.182 114 P CA 0.022 63.123 63.100 0.002 0.000 0.761 114 P CB 0.537 32.244 31.700 0.012 0.000 0.795 115 V N 5.033 125.008 119.914 0.101 0.000 2.444 115 V HA 0.335 4.456 4.120 0.000 0.000 0.294 115 V C -0.113 175.995 176.094 0.023 0.000 1.022 115 V CA -0.543 61.820 62.300 0.105 0.000 0.850 115 V CB 2.245 34.127 31.823 0.099 0.000 0.992 115 V HN 0.192 nan 8.190 nan 0.000 0.426 116 V N 6.358 126.279 119.914 0.011 0.000 2.483 116 V HA 0.503 4.623 4.120 0.000 0.000 0.297 116 V C -0.443 175.629 176.094 -0.037 0.000 1.027 116 V CA -0.605 61.680 62.300 -0.024 0.000 0.855 116 V CB 1.745 33.553 31.823 -0.026 0.000 0.995 116 V HN 0.633 nan 8.190 nan 0.000 0.424 117 L N 5.100 126.280 121.223 -0.072 0.000 2.375 117 L HA 0.745 5.085 4.340 0.000 0.000 0.271 117 L C -0.083 176.730 176.870 -0.096 0.000 1.107 117 L CA 0.030 54.820 54.840 -0.082 0.000 0.806 117 L CB 1.631 43.598 42.059 -0.153 0.000 1.146 117 L HN 0.496 nan 8.230 nan 0.000 0.447 118 V N 1.223 121.107 119.914 -0.050 0.000 3.087 118 V HA 0.982 5.102 4.120 0.000 0.000 0.306 118 V C -0.386 175.711 176.094 0.006 0.000 1.187 118 V CA 0.271 62.542 62.300 -0.049 0.000 0.999 118 V CB 2.027 33.833 31.823 -0.029 0.000 1.049 118 V HN 0.819 nan 8.190 nan 0.000 0.431 119 G N 2.494 111.300 108.800 0.010 0.000 2.753 119 G HA2 1.028 4.989 3.960 0.000 0.000 0.303 119 G HA3 1.028 4.989 3.960 0.000 0.000 0.303 119 G C -0.864 174.077 174.900 0.068 0.000 1.242 119 G CA 0.077 45.218 45.100 0.068 0.000 0.810 119 G HN 1.786 nan 8.290 nan 0.000 0.515 123 P HA -0.060 nan 4.420 nan 0.000 0.269 123 P C 0.472 177.630 177.300 -0.237 0.000 1.215 123 P CA 0.109 62.919 63.100 -0.483 0.000 0.780 123 P CB 1.086 32.412 31.700 -0.623 0.000 0.898 124 S N 1.570 117.179 115.700 -0.152 0.000 2.392 124 S HA -0.178 4.292 4.470 0.000 0.000 0.232 124 S C 1.549 176.094 174.600 -0.092 0.000 1.041 124 S CA 2.337 60.488 58.200 -0.082 0.000 1.026 124 S CB -1.040 62.147 63.200 -0.021 0.000 0.845 124 S HN 0.744 nan 8.310 nan 0.000 0.465 125 T N -1.139 113.330 114.554 -0.143 0.000 3.107 125 T HA 0.623 4.973 4.350 0.000 0.000 0.249 125 T C 0.440 175.044 174.700 -0.161 0.000 1.096 125 T CA 0.313 62.312 62.100 -0.167 0.000 1.012 125 T CB 0.039 68.704 68.868 -0.339 0.000 0.977 125 T HN 0.428 nan 8.240 nan 0.000 0.527 126 A N 2.276 125.005 122.820 -0.151 0.000 2.322 126 A HA 0.678 4.998 4.320 0.000 0.000 0.269 126 A C 0.524 178.057 177.584 -0.085 0.000 1.094 126 A CA -1.097 50.868 52.037 -0.121 0.000 0.807 126 A CB -0.033 18.891 19.000 -0.125 0.000 1.047 126 A HN 0.730 nan 8.150 nan 0.000 0.487 127 I N -1.209 119.321 120.570 -0.067 0.000 2.634 127 I HA 0.367 4.537 4.170 0.000 0.000 0.284 127 I C 0.428 176.519 176.117 -0.044 0.000 1.124 127 I CA 0.419 61.689 61.300 -0.050 0.000 1.417 127 I CB 0.469 38.446 38.000 -0.039 0.000 1.396 127 I HN 0.696 nan 8.210 nan 0.000 0.571 128 S N 2.286 117.963 115.700 -0.037 0.000 3.635 128 S HA -0.179 4.292 4.470 0.000 0.000 0.328 128 S C 0.507 175.085 174.600 -0.036 0.000 1.135 128 S CA 0.587 58.768 58.200 -0.032 0.000 0.942 128 S CB -1.880 61.305 63.200 -0.026 0.000 0.930 128 S HN 1.269 nan 8.310 nan 0.000 0.512 129 A N 1.453 124.246 122.820 -0.046 0.000 2.540 129 A HA 0.351 4.671 4.320 0.000 0.000 0.239 129 A C 1.253 178.816 177.584 -0.035 0.000 1.061 129 A CA 0.399 52.405 52.037 -0.052 0.000 0.758 129 A CB 0.249 19.210 19.000 -0.065 0.000 0.991 129 A HN 0.521 nan 8.150 nan 0.000 0.502 130 D N 2.629 123.012 120.400 -0.028 0.000 2.333 130 D HA -0.017 4.623 4.640 0.000 0.000 0.208 130 D C 1.542 177.839 176.300 -0.005 0.000 0.984 130 D CA 0.965 54.958 54.000 -0.011 0.000 0.873 130 D CB -0.773 40.028 40.800 0.001 0.000 0.935 130 D HN 0.573 nan 8.370 nan 0.000 0.521 131 G N 2.161 110.953 108.800 -0.013 0.000 2.476 131 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 131 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 131 G C -0.560 174.343 174.900 0.005 0.000 1.164 131 G CA 0.800 45.897 45.100 -0.005 0.000 0.768 131 G HN 0.344 nan 8.290 nan 0.000 0.560 132 P HA -0.039 nan 4.420 nan 0.000 0.215 132 P C 1.728 179.052 177.300 0.040 0.000 1.157 132 P CA 1.671 64.778 63.100 0.012 0.000 0.863 132 P CB 0.005 31.700 31.700 -0.008 0.000 0.787 133 K N -0.307 120.107 120.400 0.024 0.000 2.097 133 K HA -0.120 4.201 4.320 0.000 0.000 0.206 133 K C 1.859 178.506 176.600 0.079 0.000 1.049 133 K CA 1.528 57.844 56.287 0.047 0.000 0.933 133 K CB -0.881 31.626 32.500 0.012 0.000 0.717 133 K HN -0.082 nan 8.250 nan 0.000 0.442 134 N N 0.517 119.240 118.700 0.038 0.000 2.120 134 N HA -0.157 4.584 4.740 0.000 0.000 0.188 134 N C 1.517 177.042 175.510 0.024 0.000 1.024 134 N CA 1.192 54.254 53.050 0.020 0.000 0.852 134 N CB -0.367 38.124 38.487 0.007 0.000 1.003 134 N HN 0.169 nan 8.380 nan 0.000 0.424 135 L N 0.072 121.319 121.223 0.040 0.000 2.093 135 L HA -0.099 4.241 4.340 0.000 0.000 0.208 135 L C 2.090 178.989 176.870 0.049 0.000 1.085 135 L CA 1.407 56.267 54.840 0.034 0.000 0.755 135 L CB -0.934 41.145 42.059 0.033 0.000 0.904 135 L HN 0.173 nan 8.230 nan 0.000 0.435 136 Y N 0.267 120.553 120.300 -0.023 0.000 2.114 136 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 136 Y C 2.401 178.284 175.900 -0.029 0.000 1.143 136 Y CA 2.079 60.167 58.100 -0.020 0.000 1.135 136 Y CB -0.284 38.165 38.460 -0.019 0.000 0.980 136 Y HN 0.303 nan 8.280 nan 0.000 0.499 137 N N 0.504 119.235 118.700 0.052 0.000 2.149 137 N HA -0.183 4.557 4.740 0.000 0.000 0.188 137 N C 1.897 177.322 175.510 -0.140 0.000 1.019 137 N CA 1.462 54.476 53.050 -0.059 0.000 0.857 137 N CB -0.744 37.735 38.487 -0.013 0.000 0.997 137 N HN 0.550 nan 8.380 nan 0.000 0.426 138 A N 0.306 123.065 122.820 -0.101 0.000 1.930 138 A HA -0.041 4.279 4.320 0.000 0.000 0.217 138 A C 2.422 179.942 177.584 -0.107 0.000 1.175 138 A CA 1.118 53.101 52.037 -0.091 0.000 0.627 138 A CB -0.543 18.423 19.000 -0.056 0.000 0.815 138 A HN 0.110 nan 8.150 nan 0.000 0.443 139 V N -0.213 119.612 119.914 -0.148 0.000 2.379 139 V HA -0.175 3.945 4.120 0.000 0.000 0.245 139 V C 3.024 178.998 176.094 -0.199 0.000 1.044 139 V CA 1.667 63.876 62.300 -0.151 0.000 1.036 139 V CB -1.216 30.516 31.823 -0.151 0.000 0.664 139 V HN 0.582 nan 8.190 nan 0.000 0.453 140 A N 0.204 122.831 122.820 -0.323 0.000 1.940 140 A HA -0.217 4.103 4.320 0.000 0.000 0.219 140 A C 2.173 179.658 177.584 -0.166 0.000 1.176 140 A CA 2.206 54.073 52.037 -0.283 0.000 0.631 140 A CB -0.563 18.224 19.000 -0.355 0.000 0.814 140 A HN 0.474 nan 8.150 nan 0.000 0.446 141 L N -0.467 120.669 121.223 -0.146 0.000 1.994 141 L HA -0.056 4.284 4.340 0.000 0.000 0.208 141 L C 2.262 179.110 176.870 -0.037 0.000 1.071 141 L CA 2.162 56.943 54.840 -0.098 0.000 0.745 141 L CB -0.693 41.304 42.059 -0.102 0.000 0.892 141 L HN 0.130 nan 8.230 nan 0.000 0.431 142 V N -1.100 118.791 119.914 -0.038 0.000 3.078 142 V HA -0.133 3.987 4.120 0.000 0.000 0.265 142 V C 2.132 178.219 176.094 -0.012 0.000 1.122 142 V CA 1.323 63.619 62.300 -0.006 0.000 1.141 142 V CB 0.142 31.968 31.823 0.005 0.000 0.735 142 V HN 0.372 nan 8.190 nan 0.000 0.498 143 V N -0.190 119.702 119.914 -0.036 0.000 3.471 143 V HA 0.162 4.282 4.120 0.000 0.000 0.258 143 V C 1.033 177.108 176.094 -0.031 0.000 1.192 143 V CA 0.398 62.675 62.300 -0.037 0.000 1.116 143 V CB -0.271 31.517 31.823 -0.060 0.000 0.792 143 V HN 0.658 nan 8.190 nan 0.000 0.459 144 N N 0.481 119.167 118.700 -0.023 0.000 2.492 144 N HA -0.014 4.726 4.740 0.000 0.000 0.262 144 N C 1.089 176.606 175.510 0.011 0.000 1.202 144 N CA 0.185 53.231 53.050 -0.006 0.000 0.926 144 N CB 0.632 39.130 38.487 0.018 0.000 1.078 144 N HN 0.123 nan 8.380 nan 0.000 0.454 145 K N 1.294 121.692 120.400 -0.003 0.000 2.211 145 K HA -0.109 4.211 4.320 0.000 0.000 0.204 145 K C 0.479 177.069 176.600 -0.015 0.000 1.047 145 K CA 0.972 57.251 56.287 -0.014 0.000 0.935 145 K CB 0.150 32.639 32.500 -0.018 0.000 0.728 145 K HN 0.602 nan 8.250 nan 0.000 0.452 146 E N -0.124 120.091 120.200 0.025 0.000 2.489 146 E HA 0.021 4.371 4.350 0.000 0.000 0.193 146 E C 1.197 177.708 176.600 -0.147 0.000 1.057 146 E CA 0.202 56.583 56.400 -0.032 0.000 0.866 146 E CB 0.477 30.227 29.700 0.084 0.000 0.916 146 E HN 0.273 nan 8.360 nan 0.000 0.500 147 A N 0.750 123.571 122.820 0.001 0.000 2.251 147 A HA 0.030 4.350 4.320 0.000 0.000 0.209 147 A C 1.087 178.618 177.584 -0.088 0.000 1.187 147 A CA 0.106 52.157 52.037 0.024 0.000 0.823 147 A CB -0.029 19.038 19.000 0.111 0.000 0.846 147 A HN -0.073 nan 8.150 nan 0.000 0.486 148 K N 0.108 120.435 120.400 -0.121 0.000 2.218 148 K HA 0.232 4.552 4.320 0.000 0.000 0.276 148 K C 0.476 176.996 176.600 -0.133 0.000 1.022 148 K CA -0.073 56.141 56.287 -0.122 0.000 0.946 148 K CB 0.340 32.776 32.500 -0.107 0.000 1.000 148 K HN 0.199 nan 8.250 nan 0.000 0.468 149 N N 1.523 120.159 118.700 -0.107 0.000 2.741 149 N HA -0.177 4.563 4.740 0.000 0.000 0.251 149 N C -0.303 175.167 175.510 -0.067 0.000 1.112 149 N CA 0.860 53.880 53.050 -0.050 0.000 0.750 149 N CB -0.348 38.124 38.487 -0.025 0.000 1.119 149 N HN 0.524 nan 8.380 nan 0.000 0.561 150 K N 0.214 120.508 120.400 -0.177 0.000 2.444 150 K HA 0.302 4.622 4.320 0.000 0.000 0.193 150 K C 1.186 177.551 176.600 -0.391 0.000 1.024 150 K CA 0.810 56.965 56.287 -0.220 0.000 1.077 150 K CB -0.243 32.118 32.500 -0.232 0.000 0.833 150 K HN 0.557 nan 8.250 nan 0.000 0.517 151 G N 0.840 109.236 108.800 -0.673 0.000 2.746 151 G HA2 -0.234 3.726 3.960 0.000 0.000 0.685 151 G HA3 -0.234 3.726 3.960 0.000 0.000 0.685 151 G C -0.084 174.620 174.900 -0.326 0.000 1.350 151 G CA -0.507 44.068 45.100 -0.875 0.000 0.837 151 G HN -0.054 nan 8.290 nan 0.000 0.564 155 A N 5.553 128.283 122.820 -0.150 0.000 2.304 155 A HA 0.989 5.309 4.320 0.000 0.000 0.314 155 A C -0.974 176.530 177.584 -0.133 0.000 1.187 155 A CA -0.536 51.420 52.037 -0.134 0.000 0.810 155 A CB 1.093 20.023 19.000 -0.117 0.000 1.183 155 A HN 1.225 nan 8.150 nan 0.000 0.487 156 I N 2.431 122.929 120.570 -0.120 0.000 2.731 156 I HA 0.349 4.519 4.170 0.000 0.000 0.289 156 I C -0.255 175.837 176.117 -0.041 0.000 1.399 156 I CA -0.142 61.115 61.300 -0.071 0.000 1.048 156 I CB 1.894 39.846 38.000 -0.080 0.000 1.345 156 I HN 0.824 nan 8.210 nan 0.000 0.425 157 N N 5.016 123.697 118.700 -0.031 0.000 2.735 157 N HA -0.202 4.538 4.740 0.000 0.000 0.248 157 N C -0.070 175.352 175.510 -0.147 0.000 1.083 157 N CA 1.612 54.641 53.050 -0.035 0.000 0.703 157 N CB -0.736 37.769 38.487 0.031 0.000 1.005 157 N HN 0.871 nan 8.380 nan 0.000 0.550 158 D N -3.208 117.050 120.400 -0.236 0.000 2.911 158 D HA -0.205 4.435 4.640 0.000 0.000 0.199 158 D C -0.445 175.369 176.300 -0.810 0.000 1.041 158 D CA 1.525 55.217 54.000 -0.513 0.000 1.013 158 D CB -1.115 39.340 40.800 -0.576 0.000 1.093 158 D HN 0.719 nan 8.370 nan 0.000 0.431 159 K N 0.286 120.437 120.400 -0.414 0.000 2.123 159 K HA 0.706 5.026 4.320 0.000 0.000 0.259 159 K C 0.287 176.797 176.600 -0.150 0.000 0.960 159 K CA -0.598 55.550 56.287 -0.232 0.000 0.872 159 K CB 1.865 34.347 32.500 -0.030 0.000 1.079 159 K HN -0.004 nan 8.250 nan 0.000 0.440 160 I N 3.781 124.290 120.570 -0.102 0.000 2.362 160 I HA 0.299 4.469 4.170 0.000 0.000 0.289 160 I C -1.024 175.091 176.117 -0.002 0.000 0.994 160 I CA -0.902 60.345 61.300 -0.088 0.000 1.158 160 I CB 0.917 38.817 38.000 -0.167 0.000 1.315 160 I HN 0.244 nan 8.210 nan 0.000 0.451 161 L N 5.252 126.469 121.223 -0.010 0.000 2.381 161 L HA 0.509 4.849 4.340 0.000 0.000 0.268 161 L C 0.235 177.099 176.870 -0.011 0.000 0.997 161 L CA -0.467 54.384 54.840 0.018 0.000 0.818 161 L CB 2.090 44.160 42.059 0.018 0.000 1.310 161 L HN 0.613 nan 8.230 nan 0.000 0.416 162 S N 0.636 116.330 115.700 -0.011 0.000 2.584 162 S HA 0.541 5.011 4.470 0.000 0.000 0.273 162 S C 1.224 175.764 174.600 -0.100 0.000 1.311 162 S CA -0.114 58.049 58.200 -0.061 0.000 1.034 162 S CB 1.534 64.684 63.200 -0.083 0.000 0.939 162 S HN 0.797 nan 8.310 nan 0.000 0.513 163 A N 2.485 125.252 122.820 -0.088 0.000 1.917 163 A HA -0.172 4.148 4.320 0.000 0.000 0.219 163 A C 2.202 179.706 177.584 -0.133 0.000 1.182 163 A CA 1.963 53.965 52.037 -0.059 0.000 0.633 163 A CB -0.922 18.089 19.000 0.017 0.000 0.819 163 A HN 0.865 nan 8.150 nan 0.000 0.448 164 R N -0.102 120.279 120.500 -0.198 0.000 2.152 164 R HA -0.059 4.281 4.340 0.000 0.000 0.232 164 R C 1.784 177.730 176.300 -0.590 0.000 1.117 164 R CA 1.826 57.671 56.100 -0.425 0.000 0.981 164 R CB -0.863 29.197 30.300 -0.401 0.000 0.870 164 R HN 0.423 nan 8.270 nan 0.000 0.451 165 G N -1.248 107.271 108.800 -0.470 0.000 2.850 165 G HA2 0.090 4.050 3.960 0.000 0.000 0.211 165 G HA3 0.090 4.050 3.960 0.000 0.000 0.211 165 G C -0.353 174.518 174.900 -0.048 0.000 1.124 165 G CA 0.113 45.044 45.100 -0.281 0.000 0.769 165 G HN 0.185 nan 8.290 nan 0.000 0.535 166 V N 1.518 121.401 119.914 -0.051 0.000 2.637 166 V HA 0.531 4.651 4.120 0.000 0.000 0.296 166 V C -0.586 175.577 176.094 0.115 0.000 1.046 166 V CA -0.025 62.307 62.300 0.053 0.000 1.066 166 V CB 1.383 33.212 31.823 0.009 0.000 0.968 166 V HN -0.016 nan 8.190 nan 0.000 0.483 167 V N 6.283 126.326 119.914 0.215 0.000 2.851 167 V HA 0.372 4.493 4.120 0.000 0.000 0.307 167 V C -0.263 175.958 176.094 0.211 0.000 1.129 167 V CA -1.143 61.279 62.300 0.203 0.000 0.932 167 V CB 1.950 33.844 31.823 0.119 0.000 1.024 167 V HN 0.918 nan 8.190 nan 0.000 0.426 168 K N 1.855 122.303 120.400 0.079 0.000 2.383 168 K HA 0.297 4.617 4.320 0.000 0.000 0.286 168 K C 0.798 177.286 176.600 -0.187 0.000 1.051 168 K CA 0.561 56.609 56.287 -0.399 0.000 0.974 168 K CB 0.794 33.006 32.500 -0.480 0.000 0.968 168 K HN 0.968 nan 8.250 nan 0.000 0.475 169 T N 0.336 114.785 114.554 -0.175 0.000 3.003 169 T HA 0.097 4.448 4.350 0.000 0.000 0.261 169 T C 0.221 174.904 174.700 -0.029 0.000 1.003 169 T CA -0.202 61.867 62.100 -0.052 0.000 0.917 169 T CB -0.015 68.862 68.868 0.016 0.000 1.084 169 T HN 0.509 nan 8.240 nan 0.000 0.522 170 H N 1.184 120.169 119.070 -0.143 0.000 2.679 170 H HA 0.481 5.037 4.556 0.000 0.000 0.360 170 H C 0.576 175.835 175.328 -0.115 0.000 1.105 170 H CA 0.034 56.025 56.048 -0.096 0.000 1.196 170 H CB 2.761 32.486 29.762 -0.062 0.000 1.636 170 H HN 0.172 nan 8.280 nan 0.000 0.531 171 S N 3.247 118.884 115.700 -0.106 0.000 2.478 171 S HA 0.063 4.533 4.470 0.000 0.000 0.222 171 S C 1.432 176.093 174.600 0.102 0.000 1.008 171 S CA 0.082 58.268 58.200 -0.023 0.000 0.928 171 S CB 0.346 63.499 63.200 -0.079 0.000 0.781 171 S HN 0.578 nan 8.310 nan 0.000 0.518 172 L N 0.258 121.653 121.223 0.287 0.000 2.624 172 L HA 0.321 4.662 4.340 0.000 0.000 0.222 172 L C 1.017 177.965 176.870 0.129 0.000 1.046 172 L CA -0.134 54.826 54.840 0.199 0.000 0.872 172 L CB -0.360 41.806 42.059 0.179 0.000 1.190 172 L HN 0.273 nan 8.230 nan 0.000 0.487 173 N N 1.056 119.798 118.700 0.069 0.000 2.441 173 N HA -0.024 4.716 4.740 0.000 0.000 0.251 173 N C 1.248 176.728 175.510 -0.050 0.000 1.242 173 N CA 0.231 53.182 53.050 -0.166 0.000 0.898 173 N CB 2.205 40.343 38.487 -0.583 0.000 1.100 173 N HN -0.007 nan 8.380 nan 0.000 0.443 174 V N -0.263 119.630 119.914 -0.036 0.000 2.594 174 V HA -0.108 4.013 4.120 0.000 0.000 0.253 174 V C 0.885 177.000 176.094 0.035 0.000 1.069 174 V CA 1.422 63.729 62.300 0.012 0.000 1.082 174 V CB -0.457 31.370 31.823 0.006 0.000 0.680 174 V HN 0.561 nan 8.190 nan 0.000 0.469 175 D N 0.909 121.308 120.400 -0.003 0.000 2.619 175 D HA 0.526 5.166 4.640 0.000 0.000 0.224 175 D C 0.977 177.294 176.300 0.027 0.000 1.133 175 D CA 0.548 54.566 54.000 0.030 0.000 1.017 175 D CB 0.636 41.440 40.800 0.007 0.000 1.077 175 D HN 0.438 nan 8.370 nan 0.000 0.503 176 A N 2.520 125.375 122.820 0.058 0.000 2.220 176 A HA 0.217 4.537 4.320 0.000 0.000 0.211 176 A C 0.190 177.589 177.584 -0.309 0.000 1.176 176 A CA 0.055 52.029 52.037 -0.106 0.000 0.834 176 A CB 0.132 19.011 19.000 -0.203 0.000 0.868 176 A HN 0.355 nan 8.150 nan 0.000 0.488 177 F N -0.099 119.894 119.950 0.071 0.000 2.508 177 F HA 0.584 5.111 4.527 -0.000 0.000 0.325 177 F C 0.606 176.445 175.800 0.065 0.000 1.090 177 F CA -0.034 58.004 58.000 0.064 0.000 0.945 177 F CB 2.283 41.309 39.000 0.045 0.000 1.156 177 F HN 0.117 nan 8.300 nan 0.000 0.463 178 S N -0.301 115.551 115.700 0.253 0.000 2.752 178 S HA 0.697 5.167 4.470 0.000 0.000 0.284 178 S C -1.362 173.343 174.600 0.176 0.000 1.189 178 S CA -1.007 57.306 58.200 0.187 0.000 0.835 178 S CB 1.612 64.895 63.200 0.140 0.000 1.192 178 S HN 0.319 nan 8.310 nan 0.000 0.506 179 S N 2.203 117.998 115.700 0.159 0.000 2.532 179 S HA 0.429 4.899 4.470 0.000 0.000 0.256 179 S C -2.277 172.423 174.600 0.167 0.000 1.298 179 S CA -1.133 57.168 58.200 0.168 0.000 1.166 179 S CB 1.016 64.335 63.200 0.198 0.000 1.022 179 S HN 0.520 nan 8.310 nan 0.000 0.480 180 P HA -0.178 nan 4.420 nan 0.000 0.218 180 P C 0.606 177.970 177.300 0.107 0.000 1.152 180 P CA 1.486 64.652 63.100 0.110 0.000 0.857 180 P CB 0.212 31.970 31.700 0.097 0.000 0.787 181 D N -3.171 117.322 120.400 0.155 0.000 2.463 181 D HA 0.120 4.761 4.640 0.000 0.000 0.237 181 D C 1.588 177.901 176.300 0.021 0.000 1.013 181 D CA 0.543 54.592 54.000 0.082 0.000 0.910 181 D CB -0.277 40.572 40.800 0.083 0.000 1.080 181 D HN 0.213 nan 8.370 nan 0.000 0.498 182 F N 1.202 121.181 119.950 0.049 0.000 2.656 182 F HA 0.244 4.771 4.527 0.000 0.000 0.291 182 F C 1.741 177.583 175.800 0.071 0.000 1.122 182 F CA 0.501 58.535 58.000 0.057 0.000 1.427 182 F CB 0.528 39.562 39.000 0.057 0.000 1.125 182 F HN -0.021 nan 8.300 nan 0.000 0.583 183 G N 0.626 109.572 108.800 0.243 0.000 2.645 183 G HA2 -0.223 3.737 3.960 0.000 0.000 0.239 183 G HA3 -0.223 3.737 3.960 0.000 0.000 0.239 183 G C -1.154 173.871 174.900 0.209 0.000 1.331 183 G CA -0.568 44.644 45.100 0.188 0.000 0.890 183 G HN 0.098 nan 8.290 nan 0.000 0.572 184 D N -0.089 120.433 120.400 0.204 0.000 2.229 184 D HA 0.537 5.177 4.640 0.000 0.000 0.249 184 D C 1.662 178.106 176.300 0.241 0.000 1.027 184 D CA -0.592 53.534 54.000 0.210 0.000 0.923 184 D CB 1.490 42.428 40.800 0.229 0.000 1.174 184 D HN 0.313 nan 8.370 nan 0.000 0.443 185 L N 0.258 121.603 121.223 0.203 0.000 2.131 185 L HA 0.195 4.535 4.340 0.000 0.000 0.206 185 L C 1.349 178.341 176.870 0.203 0.000 1.087 185 L CA 0.775 55.761 54.840 0.244 0.000 0.767 185 L CB -0.033 42.181 42.059 0.259 0.000 0.917 185 L HN 0.518 nan 8.230 nan 0.000 0.441 186 G N -2.676 106.152 108.800 0.047 0.000 2.427 186 G HA2 0.320 4.280 3.960 0.000 0.000 0.306 186 G HA3 0.320 4.280 3.960 0.000 0.000 0.306 186 G C -2.439 172.408 174.900 -0.088 0.000 1.280 186 G CA -0.393 44.544 45.100 -0.271 0.000 0.837 186 G HN -0.223 nan 8.290 nan 0.000 0.482 187 Y N -0.825 119.285 120.300 -0.316 0.000 2.562 187 Y HA 0.732 5.282 4.550 -0.000 0.000 0.345 187 Y C -0.739 175.123 175.900 -0.065 0.000 1.045 187 Y CA -0.945 57.097 58.100 -0.096 0.000 1.028 187 Y CB 1.998 40.479 38.460 0.035 0.000 1.297 187 Y HN 0.524 nan 8.280 nan 0.000 0.463 188 I N 4.897 125.351 120.570 -0.193 0.000 2.404 188 I HA 0.478 4.648 4.170 0.000 0.000 0.293 188 I C -1.143 175.045 176.117 0.118 0.000 0.992 188 I CA -1.107 60.168 61.300 -0.042 0.000 1.149 188 I CB 1.796 39.711 38.000 -0.142 0.000 1.315 188 I HN 0.266 nan 8.210 nan 0.000 0.446 189 V N 4.927 124.987 119.914 0.245 0.000 2.289 189 V HA 0.225 4.345 4.120 0.000 0.000 0.272 189 V C -0.820 175.382 176.094 0.180 0.000 1.026 189 V CA -0.514 61.944 62.300 0.263 0.000 0.807 189 V CB 0.587 32.620 31.823 0.351 0.000 1.044 189 V HN 0.871 nan 8.190 nan 0.000 0.443 190 D N 3.765 124.249 120.400 0.141 0.000 2.705 190 D HA -0.174 4.467 4.640 0.000 0.000 0.240 190 D C 1.346 177.774 176.300 0.213 0.000 1.137 190 D CA 1.546 55.633 54.000 0.144 0.000 0.677 190 D CB -1.256 39.602 40.800 0.097 0.000 1.049 190 D HN 1.252 nan 8.370 nan 0.000 0.427 191 G N -0.651 108.275 108.800 0.211 0.000 2.189 191 G HA2 -0.415 3.545 3.960 0.000 0.000 0.267 191 G HA3 -0.415 3.545 3.960 0.000 0.000 0.267 191 G C 0.415 175.312 174.900 -0.005 0.000 0.975 191 G CA 0.805 45.967 45.100 0.105 0.000 0.644 191 G HN 0.575 nan 8.290 nan 0.000 0.537 192 K N 1.014 121.423 120.400 0.015 0.000 2.284 192 K HA 0.557 4.878 4.320 0.000 0.000 0.287 192 K C 0.370 176.833 176.600 -0.229 0.000 1.081 192 K CA -0.377 55.848 56.287 -0.103 0.000 0.910 192 K CB 0.949 33.455 32.500 0.011 0.000 1.088 192 K HN 0.085 nan 8.250 nan 0.000 0.478 193 V N 5.956 125.644 119.914 -0.376 0.000 2.498 193 V HA 0.367 4.487 4.120 0.000 0.000 0.279 193 V C -0.525 175.163 176.094 -0.677 0.000 1.048 193 V CA -0.321 61.728 62.300 -0.418 0.000 0.967 193 V CB 0.358 31.967 31.823 -0.357 0.000 0.988 193 V HN 0.537 nan 8.190 nan 0.000 0.473 194 F N 4.427 124.193 119.950 -0.307 0.000 2.499 194 F HA 0.577 5.104 4.527 -0.000 0.000 0.333 194 F C -0.287 175.153 175.800 -0.599 0.000 1.138 194 F CA -0.508 57.302 58.000 -0.317 0.000 0.945 194 F CB 1.333 40.191 39.000 -0.235 0.000 1.181 194 F HN 0.271 nan 8.300 nan 0.000 0.435 195 F N 2.567 122.438 119.950 -0.133 0.000 2.385 195 F HA 0.329 4.856 4.527 0.001 0.000 0.336 195 F C 0.234 175.967 175.800 -0.111 0.000 1.100 195 F CA -0.196 57.709 58.000 -0.159 0.000 1.116 195 F CB 0.870 39.843 39.000 -0.044 0.000 1.166 195 F HN 0.450 nan 8.300 nan 0.000 0.511 196 Y N -0.382 120.111 120.300 0.320 0.000 2.526 196 Y HA 0.270 4.820 4.550 0.000 0.000 0.265 196 Y C 0.382 176.391 175.900 0.183 0.000 1.092 196 Y CA -0.381 57.844 58.100 0.208 0.000 1.277 196 Y CB 0.103 38.654 38.460 0.153 0.000 1.228 196 Y HN 0.359 nan 8.280 nan 0.000 0.507 197 N N 0.058 118.967 118.700 0.347 0.000 2.416 197 N HA 0.199 4.939 4.740 0.000 0.000 0.276 197 N C -1.551 174.063 175.510 0.174 0.000 1.261 197 N CA -0.568 52.625 53.050 0.238 0.000 0.790 197 N CB 1.673 40.301 38.487 0.236 0.000 1.554 197 N HN -0.037 nan 8.380 nan 0.000 0.481 198 N N 0.626 119.399 118.700 0.122 0.000 2.417 198 N HA 0.183 4.924 4.740 0.000 0.000 0.274 198 N C -0.636 174.956 175.510 0.138 0.000 0.987 198 N CA -0.285 52.819 53.050 0.091 0.000 0.912 198 N CB 2.432 40.949 38.487 0.050 0.000 1.177 198 N HN 0.248 nan 8.380 nan 0.000 0.490 199 V N 4.260 124.269 119.914 0.158 0.000 2.740 199 V HA 0.082 4.202 4.120 0.000 0.000 0.303 199 V C 1.383 177.594 176.094 0.194 0.000 1.054 199 V CA 0.446 62.871 62.300 0.209 0.000 1.106 199 V CB 0.315 32.228 31.823 0.149 0.000 0.957 199 V HN 0.609 nan 8.190 nan 0.000 0.486 200 I N 4.359 125.054 120.570 0.207 0.000 2.852 200 I HA 0.088 4.258 4.170 0.000 0.000 0.264 200 I C 1.175 177.351 176.117 0.099 0.000 1.179 200 I CA 0.054 61.432 61.300 0.130 0.000 1.480 200 I CB -0.212 37.853 38.000 0.109 0.000 1.111 200 I HN 0.544 nan 8.210 nan 0.000 0.441 201 K N 2.786 123.280 120.400 0.157 0.000 2.451 201 K HA 0.193 4.513 4.320 0.000 0.000 0.280 201 K C 0.083 176.718 176.600 0.058 0.000 1.020 201 K CA -0.020 56.334 56.287 0.111 0.000 1.008 201 K CB 0.695 33.296 32.500 0.168 0.000 0.917 201 K HN 0.071 nan 8.250 nan 0.000 0.478 202 A N 3.838 126.651 122.820 -0.011 0.000 2.531 202 A HA 0.126 4.447 4.320 0.000 0.000 0.236 202 A C -0.005 177.639 177.584 0.099 0.000 1.062 202 A CA 0.304 52.309 52.037 -0.053 0.000 0.760 202 A CB -0.346 18.675 19.000 0.036 0.000 0.995 202 A HN 0.908 nan 8.150 nan 0.000 0.501 203 H N -1.466 117.672 119.070 0.113 0.000 2.966 203 H HA 0.698 5.254 4.556 0.000 0.000 0.330 203 H C 0.606 175.930 175.328 -0.007 0.000 1.292 203 H CA 0.145 56.225 56.048 0.053 0.000 1.127 203 H CB -0.196 29.584 29.762 0.029 0.000 1.863 203 H HN 1.434 nan 8.280 nan 0.000 0.543 204 T N -1.545 113.110 114.554 0.167 0.000 13.815 204 T HA -0.406 3.944 4.350 0.000 0.000 0.419 204 T C 1.475 176.180 174.700 0.009 0.000 1.441 204 T CA 1.682 63.829 62.100 0.079 0.000 2.340 204 T CB -1.532 67.417 68.868 0.135 0.000 2.774 204 T HN 0.749 nan 8.240 nan 0.000 0.428 205 K N 2.036 122.447 120.400 0.019 0.000 2.044 205 K HA -0.094 4.226 4.320 0.000 0.000 0.210 205 K C 2.058 178.629 176.600 -0.049 0.000 1.049 205 K CA 2.194 58.467 56.287 -0.024 0.000 0.927 205 K CB -0.660 31.828 32.500 -0.021 0.000 0.713 205 K HN 0.717 nan 8.250 nan 0.000 0.443 206 N N 0.214 118.886 118.700 -0.047 0.000 2.434 206 N HA 0.041 4.781 4.740 0.000 0.000 0.196 206 N C -0.401 175.112 175.510 0.005 0.000 1.183 206 N CA -0.124 52.905 53.050 -0.035 0.000 0.849 206 N CB 0.470 38.923 38.487 -0.057 0.000 0.992 206 N HN 0.147 nan 8.380 nan 0.000 0.460 207 A N 0.852 123.607 122.820 -0.108 0.000 2.312 207 A HA 0.472 4.792 4.320 0.000 0.000 0.326 207 A C -1.809 175.478 177.584 -0.494 0.000 1.172 207 A CA -1.429 50.381 52.037 -0.379 0.000 0.821 207 A CB 0.984 19.760 19.000 -0.372 0.000 1.166 207 A HN -0.004 nan 8.150 nan 0.000 0.493 208 P HA 0.163 nan 4.420 nan 0.000 0.262 208 P C -0.540 176.309 177.300 -0.752 0.000 1.304 208 P CA 0.116 62.796 63.100 -0.700 0.000 0.859 208 P CB -0.128 31.170 31.700 -0.671 0.000 1.310 209 F N 1.135 120.876 119.950 -0.350 0.000 2.396 209 F HA 0.436 4.963 4.527 0.000 0.000 0.343 209 F C 0.947 176.620 175.800 -0.212 0.000 1.104 209 F CA -0.515 57.308 58.000 -0.294 0.000 1.161 209 F CB 0.601 39.370 39.000 -0.386 0.000 1.146 209 F HN -0.214 nan 8.300 nan 0.000 0.522 210 D N 2.320 122.742 120.400 0.036 0.000 2.421 210 D HA 0.241 4.881 4.640 0.000 0.000 0.254 210 D C -0.060 176.257 176.300 0.029 0.000 1.238 210 D CA -0.299 53.702 54.000 0.002 0.000 0.919 210 D CB 1.615 42.410 40.800 -0.008 0.000 1.152 210 D HN 0.371 nan 8.370 nan 0.000 0.552 211 V N 1.956 121.884 119.914 0.023 0.000 3.342 211 V HA 0.144 4.264 4.120 0.000 0.000 0.322 211 V C 1.681 177.813 176.094 0.063 0.000 1.370 211 V CA 0.659 62.999 62.300 0.066 0.000 1.170 211 V CB -0.336 31.561 31.823 0.124 0.000 1.101 211 V HN 0.427 nan 8.190 nan 0.000 0.442 212 S N 1.081 116.804 115.700 0.038 0.000 2.400 212 S HA -0.124 4.346 4.470 0.000 0.000 0.232 212 S C 1.591 176.212 174.600 0.036 0.000 1.025 212 S CA 1.166 59.386 58.200 0.033 0.000 0.993 212 S CB -0.394 62.817 63.200 0.019 0.000 0.808 212 S HN 0.630 nan 8.310 nan 0.000 0.478 213 K N 0.924 121.346 120.400 0.037 0.000 2.373 213 K HA 0.406 4.726 4.320 0.000 0.000 0.202 213 K C -0.028 176.596 176.600 0.040 0.000 1.025 213 K CA -0.091 56.217 56.287 0.034 0.000 1.115 213 K CB 0.078 32.595 32.500 0.028 0.000 0.858 213 K HN 0.442 nan 8.250 nan 0.000 0.525 214 L N 1.813 123.068 121.223 0.054 0.000 2.305 214 L HA 0.165 4.505 4.340 0.000 0.000 0.281 214 L C 1.406 178.309 176.870 0.054 0.000 1.085 214 L CA -0.146 54.729 54.840 0.060 0.000 0.813 214 L CB 1.141 43.249 42.059 0.082 0.000 1.157 214 L HN 0.084 nan 8.230 nan 0.000 0.436 215 T N -2.780 111.798 114.554 0.040 0.000 3.023 215 T HA 0.181 4.531 4.350 0.000 0.000 0.253 215 T C 0.593 175.306 174.700 0.022 0.000 1.038 215 T CA -0.205 61.913 62.100 0.029 0.000 0.962 215 T CB 0.464 69.343 68.868 0.019 0.000 1.018 215 T HN 0.409 nan 8.240 nan 0.000 0.521 216 S N -0.377 115.341 115.700 0.030 0.000 2.596 216 S HA 0.752 5.222 4.470 0.000 0.000 0.270 216 S C -1.752 172.872 174.600 0.039 0.000 1.155 216 S CA -0.870 57.343 58.200 0.021 0.000 0.827 216 S CB 1.360 64.567 63.200 0.011 0.000 1.130 216 S HN 0.373 nan 8.310 nan 0.000 0.467 217 L N 1.983 123.224 121.223 0.030 0.000 2.341 217 L HA 0.585 4.925 4.340 0.000 0.000 0.267 217 L C -2.267 174.629 176.870 0.044 0.000 1.009 217 L CA -2.266 52.606 54.840 0.054 0.000 0.819 217 L CB 1.472 43.572 42.059 0.070 0.000 1.323 217 L HN 0.455 nan 8.230 nan 0.000 0.425 218 P HA 0.033 nan 4.420 nan 0.000 0.266 218 P C -0.970 176.364 177.300 0.057 0.000 1.195 218 P CA -0.235 62.901 63.100 0.061 0.000 0.768 218 P CB 0.427 32.173 31.700 0.078 0.000 0.838 219 K N 2.497 122.928 120.400 0.052 0.000 2.310 219 K HA 0.322 4.642 4.320 0.000 0.000 0.290 219 K C -1.179 175.464 176.600 0.072 0.000 1.077 219 K CA -0.326 55.990 56.287 0.047 0.000 0.922 219 K CB 0.096 32.620 32.500 0.039 0.000 1.057 219 K HN 0.164 nan 8.250 nan 0.000 0.479 220 V N 4.869 124.827 119.914 0.074 0.000 2.531 220 V HA 0.305 4.425 4.120 0.000 0.000 0.301 220 V C -0.471 175.676 176.094 0.088 0.000 1.034 220 V CA -0.900 61.458 62.300 0.097 0.000 0.865 220 V CB 1.775 33.671 31.823 0.121 0.000 0.995 220 V HN 0.854 nan 8.190 nan 0.000 0.424 221 D N 3.498 123.954 120.400 0.093 0.000 2.467 221 D HA 0.680 5.320 4.640 0.000 0.000 0.245 221 D C -0.863 175.496 176.300 0.099 0.000 1.038 221 D CA -0.397 53.653 54.000 0.084 0.000 1.038 221 D CB 3.025 43.868 40.800 0.072 0.000 1.278 221 D HN 0.304 nan 8.370 nan 0.000 0.564 222 I N 1.139 121.768 120.570 0.098 0.000 2.545 222 I HA 0.379 4.550 4.170 0.000 0.000 0.292 222 I C -0.532 175.662 176.117 0.129 0.000 1.040 222 I CA -0.583 60.788 61.300 0.118 0.000 1.068 222 I CB 1.970 40.049 38.000 0.132 0.000 1.251 222 I HN 0.054 nan 8.210 nan 0.000 0.424 223 L N 4.602 125.911 121.223 0.142 0.000 2.256 223 L HA 0.580 4.920 4.340 0.000 0.000 0.261 223 L C -1.424 175.589 176.870 0.239 0.000 1.022 223 L CA -0.955 53.993 54.840 0.180 0.000 0.828 223 L CB 2.191 44.335 42.059 0.140 0.000 1.374 223 L HN 0.400 nan 8.230 nan 0.000 0.436 224 Y N -0.481 119.902 120.300 0.138 0.000 2.499 224 Y HA 0.545 5.095 4.550 0.000 0.000 0.347 224 Y C -0.302 175.725 175.900 0.211 0.000 0.987 224 Y CA -0.358 57.850 58.100 0.180 0.000 1.044 224 Y CB 2.336 40.920 38.460 0.206 0.000 1.245 224 Y HN 0.444 nan 8.280 nan 0.000 0.461 225 S N 4.267 119.999 115.700 0.052 0.000 2.532 225 S HA 0.824 5.294 4.470 0.000 0.000 0.301 225 S C -1.768 172.939 174.600 0.178 0.000 1.083 225 S CA -0.224 57.981 58.200 0.009 0.000 1.025 225 S CB 0.550 63.712 63.200 -0.062 0.000 1.056 225 S HN 0.614 nan 8.310 nan 0.000 0.494 226 Y N -0.121 120.228 120.300 0.081 0.000 2.741 226 Y HA 0.583 5.133 4.550 0.000 0.000 0.339 226 Y C -0.275 175.652 175.900 0.046 0.000 1.226 226 Y CA -1.238 56.919 58.100 0.094 0.000 1.072 226 Y CB 0.419 38.969 38.460 0.150 0.000 1.331 226 Y HN 0.465 nan 8.280 nan 0.000 0.453 227 S N 2.253 118.090 115.700 0.229 0.000 2.558 227 S HA 0.029 4.499 4.470 0.000 0.000 0.293 227 S C 0.819 175.432 174.600 0.022 0.000 1.292 227 S CA 0.963 59.249 58.200 0.144 0.000 1.063 227 S CB -0.380 62.909 63.200 0.149 0.000 0.831 227 S HN 0.964 nan 8.310 nan 0.000 0.499 228 N N 1.955 120.567 118.700 -0.146 0.000 2.714 228 N HA -0.204 4.536 4.740 0.000 0.000 0.250 228 N C -0.679 174.532 175.510 -0.498 0.000 1.117 228 N CA 0.922 53.813 53.050 -0.264 0.000 0.719 228 N CB -1.156 37.319 38.487 -0.022 0.000 1.081 228 N HN 0.869 nan 8.380 nan 0.000 0.557 229 D N -0.046 119.765 120.400 -0.983 0.000 2.877 229 D HA -0.049 4.591 4.640 0.000 0.000 0.220 229 D C 1.096 177.075 176.300 -0.534 0.000 1.089 229 D CA 1.522 54.874 54.000 -1.079 0.000 0.811 229 D CB 0.102 40.358 40.800 -0.907 0.000 1.162 229 D HN 0.426 nan 8.370 nan 0.000 0.513 230 G N 2.188 110.823 108.800 -0.274 0.000 3.774 230 G HA2 0.053 4.013 3.960 0.000 0.000 0.287 230 G HA3 0.053 4.013 3.960 0.000 0.000 0.287 230 G C 1.167 176.063 174.900 -0.006 0.000 1.030 230 G CA -0.270 44.789 45.100 -0.067 0.000 0.824 230 G HN 0.400 nan 8.290 nan 0.000 0.518 231 S N 0.239 115.914 115.700 -0.043 0.000 2.515 231 S HA -0.002 4.468 4.470 0.000 0.000 0.231 231 S C 2.507 177.124 174.600 0.029 0.000 0.987 231 S CA 0.730 58.951 58.200 0.034 0.000 0.936 231 S CB 0.085 63.313 63.200 0.047 0.000 0.766 231 S HN 0.526 nan 8.310 nan 0.000 0.528 232 G N 1.808 110.613 108.800 0.008 0.000 2.476 232 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 232 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 232 G C 1.435 176.355 174.900 0.034 0.000 1.164 232 G CA 1.174 46.287 45.100 0.021 0.000 0.768 232 G HN 0.430 nan 8.290 nan 0.000 0.560 233 V N 1.598 121.532 119.914 0.033 0.000 2.252 233 V HA -0.207 3.913 4.120 0.000 0.000 0.249 233 V C 3.350 179.471 176.094 0.045 0.000 1.056 233 V CA 2.299 64.623 62.300 0.039 0.000 1.022 233 V CB -0.996 30.848 31.823 0.034 0.000 0.641 233 V HN 0.507 nan 8.190 nan 0.000 0.445 234 A N -0.335 122.512 122.820 0.046 0.000 1.933 234 A HA -0.066 4.254 4.320 0.000 0.000 0.218 234 A C 2.406 180.023 177.584 0.056 0.000 1.175 234 A CA 1.970 54.033 52.037 0.043 0.000 0.628 234 A CB -0.724 18.307 19.000 0.051 0.000 0.814 234 A HN 0.590 nan 8.150 nan 0.000 0.444 235 A N -0.060 122.799 122.820 0.064 0.000 1.902 235 A HA -0.166 4.154 4.320 0.000 0.000 0.217 235 A C 2.109 179.759 177.584 0.110 0.000 1.181 235 A CA 1.841 53.923 52.037 0.075 0.000 0.623 235 A CB -0.411 18.618 19.000 0.048 0.000 0.818 235 A HN 0.544 nan 8.150 nan 0.000 0.443 236 K N -0.347 120.113 120.400 0.101 0.000 2.057 236 K HA -0.034 4.286 4.320 0.000 0.000 0.207 236 K C 2.311 179.022 176.600 0.185 0.000 1.049 236 K CA 1.108 57.482 56.287 0.146 0.000 0.931 236 K CB -0.314 32.250 32.500 0.107 0.000 0.714 236 K HN 0.436 nan 8.250 nan 0.000 0.440 237 A N 1.312 124.208 122.820 0.127 0.000 1.902 237 A HA -0.122 4.198 4.320 0.000 0.000 0.217 237 A C 2.110 179.767 177.584 0.121 0.000 1.181 237 A CA 1.225 53.331 52.037 0.115 0.000 0.623 237 A CB -0.592 18.404 19.000 -0.007 0.000 0.818 237 A HN 0.150 nan 8.150 nan 0.000 0.443 238 L N -2.169 119.113 121.223 0.099 0.000 2.056 238 L HA -0.131 4.209 4.340 0.000 0.000 0.207 238 L C 2.473 179.461 176.870 0.196 0.000 1.078 238 L CA 1.418 56.321 54.840 0.105 0.000 0.749 238 L CB -0.505 41.614 42.059 0.100 0.000 0.901 238 L HN 0.484 nan 8.230 nan 0.000 0.433 239 F N 1.075 121.068 119.950 0.071 0.000 2.102 239 F HA -0.233 4.295 4.527 0.000 0.000 0.298 239 F C 2.528 178.376 175.800 0.079 0.000 1.105 239 F CA 1.878 59.916 58.000 0.063 0.000 1.239 239 F CB -0.231 38.795 39.000 0.043 0.000 0.991 239 F HN 0.063 nan 8.300 nan 0.000 0.474 240 E N -1.119 119.114 120.200 0.056 0.000 2.153 240 E HA -0.227 4.123 4.350 0.000 0.000 0.194 240 E C 1.768 178.323 176.600 -0.074 0.000 0.988 240 E CA 1.233 57.602 56.400 -0.052 0.000 0.811 240 E CB -0.288 29.465 29.700 0.088 0.000 0.746 240 E HN 0.575 nan 8.360 nan 0.000 0.466 241 H N -2.006 117.023 119.070 -0.069 0.000 2.539 241 H HA 0.123 4.679 4.556 0.000 0.000 0.267 241 H C 1.053 176.340 175.328 -0.068 0.000 0.982 241 H CA 0.541 56.556 56.048 -0.054 0.000 1.146 241 H CB 1.044 30.794 29.762 -0.019 0.000 1.382 241 H HN 0.408 nan 8.280 nan 0.000 0.577 242 G N 0.781 109.568 108.800 -0.022 0.000 2.336 242 G HA2 -0.241 3.719 3.960 0.000 0.000 0.194 242 G HA3 -0.241 3.719 3.960 0.000 0.000 0.194 242 G C 0.441 175.333 174.900 -0.013 0.000 0.999 242 G CA -0.081 44.986 45.100 -0.054 0.000 0.669 242 G HN 0.272 nan 8.290 nan 0.000 0.482 243 T N 2.486 117.071 114.554 0.051 0.000 2.849 243 T HA 0.239 4.589 4.350 0.000 0.000 0.289 243 T C 1.364 176.162 174.700 0.164 0.000 1.010 243 T CA 0.648 62.816 62.100 0.113 0.000 1.161 243 T CB 1.147 70.109 68.868 0.157 0.000 0.989 243 T HN 0.167 nan 8.240 nan 0.000 0.523 244 K N 1.668 122.152 120.400 0.140 0.000 2.276 244 K HA 0.198 4.518 4.320 0.000 0.000 0.198 244 K C 1.151 177.853 176.600 0.169 0.000 1.052 244 K CA 0.333 56.717 56.287 0.162 0.000 0.984 244 K CB 0.527 33.094 32.500 0.111 0.000 0.836 244 K HN 0.727 nan 8.250 nan 0.000 0.490 245 G N 0.789 109.674 108.800 0.141 0.000 2.682 245 G HA2 0.625 4.585 3.960 0.000 0.000 0.300 245 G HA3 0.625 4.585 3.960 0.000 0.000 0.300 245 G C -1.196 173.769 174.900 0.108 0.000 1.391 245 G CA -0.559 44.610 45.100 0.115 0.000 0.990 245 G HN -0.037 nan 8.290 nan 0.000 0.501 246 I N 1.394 122.013 120.570 0.083 0.000 2.433 246 I HA 0.361 4.531 4.170 0.000 0.000 0.292 246 I C -0.311 175.855 176.117 0.082 0.000 1.001 246 I CA -1.108 60.243 61.300 0.084 0.000 1.119 246 I CB 2.352 40.396 38.000 0.073 0.000 1.289 246 I HN 0.084 nan 8.210 nan 0.000 0.438 247 V N 6.863 126.837 119.914 0.100 0.000 2.481 247 V HA 0.329 4.449 4.120 0.000 0.000 0.286 247 V C -0.019 176.129 176.094 0.090 0.000 1.042 247 V CA -0.598 61.760 62.300 0.096 0.000 0.928 247 V CB 1.868 33.767 31.823 0.127 0.000 0.986 247 V HN 0.372 nan 8.190 nan 0.000 0.462 248 V N 4.053 124.009 119.914 0.071 0.000 2.370 248 V HA 0.523 4.643 4.120 0.000 0.000 0.283 248 V C 0.601 176.702 176.094 0.011 0.000 1.023 248 V CA -0.629 61.704 62.300 0.055 0.000 0.857 248 V CB 1.605 33.461 31.823 0.055 0.000 0.985 248 V HN 0.970 nan 8.190 nan 0.000 0.443 249 A N 4.498 127.305 122.820 -0.023 0.000 2.906 249 A HA 0.584 4.904 4.320 0.000 0.000 0.289 249 A C 0.981 178.412 177.584 -0.255 0.000 1.675 249 A CA 0.249 52.197 52.037 -0.147 0.000 1.372 249 A CB -0.705 18.157 19.000 -0.229 0.000 1.091 249 A HN 1.012 nan 8.150 nan 0.000 0.579 250 G N 0.878 109.595 108.800 -0.139 0.000 2.634 250 G HA2 0.399 4.359 3.960 0.000 0.000 0.255 250 G HA3 0.399 4.359 3.960 0.000 0.000 0.255 250 G C 0.239 175.055 174.900 -0.140 0.000 1.205 250 G CA -0.237 44.788 45.100 -0.125 0.000 0.884 250 G HN 0.578 nan 8.290 nan 0.000 0.549 251 S N -0.316 115.327 115.700 -0.095 0.000 2.584 251 S HA 0.528 4.998 4.470 0.000 0.000 0.273 251 S C 1.320 175.893 174.600 -0.046 0.000 1.311 251 S CA 0.323 58.487 58.200 -0.060 0.000 1.034 251 S CB 0.940 64.128 63.200 -0.020 0.000 0.939 251 S HN 1.619 nan 8.310 nan 0.000 0.513 252 G N 2.206 110.989 108.800 -0.029 0.000 2.684 252 G HA2 -0.289 3.671 3.960 0.000 0.000 0.332 252 G HA3 -0.289 3.671 3.960 0.000 0.000 0.332 252 G C 0.581 175.465 174.900 -0.027 0.000 1.306 252 G CA 0.221 45.307 45.100 -0.022 0.000 1.002 252 G HN 1.464 nan 8.290 nan 0.000 0.545 253 A N 0.621 123.424 122.820 -0.029 0.000 3.019 253 A HA 0.624 4.944 4.320 0.000 0.000 0.262 253 A C 1.825 179.385 177.584 -0.040 0.000 1.509 253 A CA 1.364 53.384 52.037 -0.027 0.000 1.159 253 A CB -1.234 17.752 19.000 -0.023 0.000 1.042 253 A HN 2.818 nan 8.150 nan 0.000 0.641 254 G N -0.557 108.214 108.800 -0.049 0.000 2.130 254 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 254 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 254 G C 0.212 175.058 174.900 -0.090 0.000 0.999 254 G CA 0.115 45.177 45.100 -0.063 0.000 0.686 254 G HN 0.687 nan 8.290 nan 0.000 0.515 255 S N 0.006 115.656 115.700 -0.083 0.000 2.531 255 S HA 0.592 5.062 4.470 0.000 0.000 0.279 255 S C 0.590 175.136 174.600 -0.090 0.000 1.305 255 S CA 0.078 58.220 58.200 -0.096 0.000 1.058 255 S CB 0.991 64.145 63.200 -0.076 0.000 0.899 255 S HN 0.412 nan 8.310 nan 0.000 0.493 256 I N 3.150 123.655 120.570 -0.109 0.000 2.406 256 I HA 0.222 4.392 4.170 0.000 0.000 0.290 256 I C 0.506 176.595 176.117 -0.046 0.000 0.999 256 I CA -0.777 60.482 61.300 -0.069 0.000 1.124 256 I CB 1.049 39.007 38.000 -0.070 0.000 1.289 256 I HN 0.632 nan 8.210 nan 0.000 0.441 257 H N 6.476 125.480 119.070 -0.110 0.000 3.064 257 H HA -0.051 4.505 4.556 0.000 0.000 0.329 257 H C 0.931 176.205 175.328 -0.090 0.000 1.020 257 H CA 1.099 57.084 56.048 -0.106 0.000 1.402 257 H CB 1.060 30.734 29.762 -0.147 0.000 1.379 257 H HN 0.673 nan 8.280 nan 0.000 0.594 258 K N 3.856 124.103 120.400 -0.256 0.000 2.113 258 K HA -0.227 4.093 4.320 0.000 0.000 0.208 258 K C 1.413 178.069 176.600 0.094 0.000 1.047 258 K CA 1.702 57.932 56.287 -0.094 0.000 0.928 258 K CB 0.172 32.558 32.500 -0.190 0.000 0.716 258 K HN 0.565 nan 8.250 nan 0.000 0.446 259 N N 0.921 119.827 118.700 0.343 0.000 2.043 259 N HA -0.232 4.508 4.740 0.000 0.000 0.193 259 N C 1.785 177.341 175.510 0.077 0.000 1.037 259 N CA 1.519 54.669 53.050 0.167 0.000 0.851 259 N CB -0.401 38.132 38.487 0.077 0.000 1.027 259 N HN 0.423 nan 8.380 nan 0.000 0.422 260 Q N 0.877 120.713 119.800 0.060 0.000 2.083 260 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 260 Q C 1.977 178.009 176.000 0.055 0.000 0.969 260 Q CA 1.232 57.051 55.803 0.025 0.000 0.838 260 Q CB 0.050 28.782 28.738 -0.010 0.000 0.900 260 Q HN 0.234 nan 8.270 nan 0.000 0.436 261 K N 0.025 120.463 120.400 0.062 0.000 2.057 261 K HA -0.181 4.139 4.320 0.000 0.000 0.207 261 K C 1.458 178.121 176.600 0.104 0.000 1.049 261 K CA 1.710 58.046 56.287 0.083 0.000 0.931 261 K CB 0.049 32.550 32.500 0.002 0.000 0.714 261 K HN 0.251 nan 8.250 nan 0.000 0.440 262 D N 0.110 120.547 120.400 0.061 0.000 2.178 262 D HA -0.128 4.512 4.640 0.000 0.000 0.201 262 D C 1.810 178.135 176.300 0.042 0.000 0.980 262 D CA 0.765 54.795 54.000 0.051 0.000 0.842 262 D CB 0.032 40.852 40.800 0.032 0.000 0.948 262 D HN 0.027 nan 8.370 nan 0.000 0.472 263 V N 0.747 120.683 119.914 0.037 0.000 2.453 263 V HA -0.156 3.964 4.120 0.000 0.000 0.247 263 V C 2.542 178.630 176.094 -0.011 0.000 1.048 263 V CA 0.867 63.175 62.300 0.014 0.000 1.049 263 V CB -0.256 31.578 31.823 0.018 0.000 0.672 263 V HN 0.202 nan 8.190 nan 0.000 0.457 264 L N -0.478 120.756 121.223 0.020 0.000 2.083 264 L HA -0.195 4.145 4.340 0.000 0.000 0.209 264 L C 2.586 179.401 176.870 -0.092 0.000 1.083 264 L CA 1.636 56.463 54.840 -0.022 0.000 0.752 264 L CB -0.724 41.394 42.059 0.099 0.000 0.899 264 L HN 0.294 nan 8.230 nan 0.000 0.433 265 K N 0.366 120.777 120.400 0.018 0.000 2.032 265 K HA -0.226 4.094 4.320 0.000 0.000 0.209 265 K C 1.982 178.537 176.600 -0.075 0.000 1.048 265 K CA 1.753 58.029 56.287 -0.017 0.000 0.927 265 K CB -0.237 32.312 32.500 0.082 0.000 0.712 265 K HN 0.385 nan 8.250 nan 0.000 0.441 266 E N 0.897 121.066 120.200 -0.053 0.000 2.085 266 E HA -0.170 4.181 4.350 0.000 0.000 0.194 266 E C 2.067 178.590 176.600 -0.129 0.000 0.994 266 E CA 1.036 57.398 56.400 -0.064 0.000 0.801 266 E CB -0.113 29.567 29.700 -0.033 0.000 0.743 266 E HN 0.228 nan 8.360 nan 0.000 0.453 267 L N 0.451 121.555 121.223 -0.199 0.000 2.156 267 L HA -0.144 4.197 4.340 0.000 0.000 0.208 267 L C 2.358 178.996 176.870 -0.387 0.000 1.095 267 L CA 0.547 55.154 54.840 -0.388 0.000 0.770 267 L CB -0.292 41.481 42.059 -0.475 0.000 0.914 267 L HN 0.159 nan 8.230 nan 0.000 0.439 268 L N -0.038 121.005 121.223 -0.301 0.000 2.042 268 L HA -0.251 4.089 4.340 0.000 0.000 0.210 268 L C 2.367 179.129 176.870 -0.181 0.000 1.076 268 L CA 1.513 56.187 54.840 -0.276 0.000 0.749 268 L CB -0.410 41.444 42.059 -0.342 0.000 0.893 268 L HN 0.220 nan 8.230 nan 0.000 0.432 269 K N -0.141 120.175 120.400 -0.140 0.000 2.504 269 K HA -0.092 4.228 4.320 0.000 0.000 0.195 269 K C 1.314 177.883 176.600 -0.051 0.000 1.036 269 K CA 0.696 56.937 56.287 -0.077 0.000 0.984 269 K CB 0.092 32.561 32.500 -0.051 0.000 0.788 269 K HN 0.278 nan 8.250 nan 0.000 0.488 270 K N -0.632 119.717 120.400 -0.086 0.000 2.373 270 K HA 0.125 4.445 4.320 0.000 0.000 0.202 270 K C 0.601 177.251 176.600 0.083 0.000 1.025 270 K CA 0.372 56.666 56.287 0.011 0.000 1.115 270 K CB 1.250 33.774 32.500 0.039 0.000 0.858 270 K HN 0.248 nan 8.250 nan 0.000 0.525 271 G N 1.626 110.420 108.800 -0.011 0.000 2.176 271 G HA2 -0.234 3.727 3.960 0.000 0.000 0.232 271 G HA3 -0.234 3.727 3.960 0.000 0.000 0.232 271 G C -0.104 174.824 174.900 0.047 0.000 0.986 271 G CA -0.322 44.809 45.100 0.051 0.000 0.643 271 G HN 0.210 nan 8.290 nan 0.000 0.522 272 L N 1.156 122.299 121.223 -0.133 0.000 2.540 272 L HA 0.602 4.942 4.340 0.000 0.000 0.276 272 L C 0.459 177.272 176.870 -0.096 0.000 1.212 272 L CA -0.142 54.611 54.840 -0.144 0.000 0.893 272 L CB 0.399 42.170 42.059 -0.480 0.000 1.138 272 L HN 0.109 nan 8.230 nan 0.000 0.491 273 K N 3.532 123.926 120.400 -0.010 0.000 2.297 273 K HA 0.487 4.807 4.320 0.000 0.000 0.286 273 K C -1.068 175.505 176.600 -0.046 0.000 1.053 273 K CA -0.114 56.160 56.287 -0.021 0.000 0.940 273 K CB 1.173 33.702 32.500 0.048 0.000 1.019 273 K HN 0.444 nan 8.250 nan 0.000 0.475 274 V N 4.087 123.937 119.914 -0.106 0.000 2.409 274 V HA 0.386 4.506 4.120 0.000 0.000 0.291 274 V C -0.610 175.468 176.094 -0.028 0.000 1.020 274 V CA -0.986 61.265 62.300 -0.080 0.000 0.848 274 V CB 1.800 33.509 31.823 -0.190 0.000 0.990 274 V HN 0.385 nan 8.190 nan 0.000 0.430 275 V N 5.646 125.558 119.914 -0.002 0.000 2.459 275 V HA 0.444 4.564 4.120 0.000 0.000 0.295 275 V C -0.176 175.915 176.094 -0.005 0.000 1.029 275 V CA -0.589 61.672 62.300 -0.066 0.000 0.874 275 V CB 2.194 33.929 31.823 -0.146 0.000 0.985 275 V HN 0.617 nan 8.190 nan 0.000 0.438 276 V N 4.595 124.499 119.914 -0.017 0.000 2.333 276 V HA 0.472 4.593 4.120 0.000 0.000 0.274 276 V C 0.386 176.468 176.094 -0.019 0.000 1.028 276 V CA 0.272 62.576 62.300 0.007 0.000 0.851 276 V CB 1.173 32.999 31.823 0.007 0.000 1.000 276 V HN 0.939 nan 8.190 nan 0.000 0.456 277 S N 3.439 119.141 115.700 0.003 0.000 2.788 277 S HA 0.795 5.266 4.470 0.000 0.000 0.291 277 S C -0.218 174.377 174.600 -0.009 0.000 1.061 277 S CA -0.253 57.959 58.200 0.020 0.000 0.923 277 S CB 1.906 65.141 63.200 0.059 0.000 1.339 277 S HN 0.763 nan 8.310 nan 0.000 0.591 278 S N -0.829 114.868 115.700 -0.006 0.000 2.536 278 S HA 0.374 4.844 4.470 0.000 0.000 0.271 278 S C 0.322 174.890 174.600 -0.054 0.000 1.134 278 S CA -0.714 57.462 58.200 -0.040 0.000 0.897 278 S CB 1.145 64.336 63.200 -0.014 0.000 1.094 278 S HN 0.747 nan 8.310 nan 0.000 0.473 279 R N 1.913 122.335 120.500 -0.131 0.000 2.316 279 R HA 0.159 4.499 4.340 0.000 0.000 0.202 279 R C -0.032 176.270 176.300 0.002 0.000 1.029 279 R CA 0.335 56.370 56.100 -0.108 0.000 1.018 279 R CB -0.608 29.522 30.300 -0.283 0.000 0.888 279 R HN 0.326 nan 8.270 nan 0.000 0.471 280 V N 1.642 121.554 119.914 -0.003 0.000 2.461 280 V HA -0.003 4.117 4.120 0.000 0.000 0.275 280 V C 1.549 177.664 176.094 0.033 0.000 1.047 280 V CA -0.282 62.030 62.300 0.019 0.000 0.955 280 V CB 1.654 33.482 31.823 0.010 0.000 0.988 280 V HN 0.053 nan 8.190 nan 0.000 0.471 281 V N 4.632 124.571 119.914 0.041 0.000 2.343 281 V HA -0.004 4.116 4.120 0.000 0.000 0.247 281 V C 1.130 177.256 176.094 0.054 0.000 1.051 281 V CA 2.112 64.442 62.300 0.050 0.000 1.036 281 V CB 0.175 32.026 31.823 0.047 0.000 0.654 281 V HN 0.973 nan 8.190 nan 0.000 0.451 282 A N -1.934 120.913 122.820 0.046 0.000 2.350 282 A HA 0.816 5.136 4.320 0.000 0.000 0.318 282 A C 0.317 177.922 177.584 0.035 0.000 1.132 282 A CA 0.190 52.255 52.037 0.047 0.000 0.811 282 A CB 1.213 20.239 19.000 0.043 0.000 1.313 282 A HN 1.700 nan 8.150 nan 0.000 0.454 283 G N -1.886 106.933 108.800 0.032 0.000 2.566 283 G HA2 0.255 4.215 3.960 0.000 0.000 0.599 283 G HA3 0.255 4.215 3.960 0.000 0.000 0.599 283 G C -0.424 174.494 174.900 0.030 0.000 1.292 283 G CA -0.175 44.938 45.100 0.021 0.000 0.922 283 G HN 2.165 nan 8.290 nan 0.000 0.514 284 C N -0.496 118.817 119.300 0.022 0.000 2.626 284 C HA 0.756 5.216 4.460 0.000 0.000 0.310 284 C C 0.647 175.650 174.990 0.022 0.000 1.191 284 C CA -0.159 58.879 59.018 0.032 0.000 1.517 284 C CB 0.981 28.737 27.740 0.025 0.000 2.102 284 C HN 1.087 nan 8.230 nan 0.000 0.479 285 V N 4.107 124.037 119.914 0.027 0.000 2.834 285 V HA 0.600 4.720 4.120 0.000 0.000 0.301 285 V C 0.696 176.789 176.094 -0.001 0.000 1.066 285 V CA 0.154 62.459 62.300 0.007 0.000 1.052 285 V CB 1.572 33.399 31.823 0.007 0.000 1.021 285 V HN 1.093 nan 8.190 nan 0.000 0.480 286 A N 4.741 127.550 122.820 -0.020 0.000 2.304 286 A HA 0.777 5.097 4.320 0.000 0.000 0.314 286 A C -1.002 176.556 177.584 -0.044 0.000 1.187 286 A CA -0.448 51.574 52.037 -0.025 0.000 0.810 286 A CB 1.348 20.331 19.000 -0.028 0.000 1.183 286 A HN 0.609 nan 8.150 nan 0.000 0.487 287 V N 2.704 122.598 119.914 -0.034 0.000 2.540 287 V HA 0.484 4.604 4.120 0.000 0.000 0.302 287 V C 0.674 176.747 176.094 -0.035 0.000 1.035 287 V CA -0.438 61.832 62.300 -0.050 0.000 0.873 287 V CB 1.781 33.589 31.823 -0.024 0.000 0.992 287 V HN 1.104 nan 8.190 nan 0.000 0.428 288 S N 2.348 118.015 115.700 -0.054 0.000 2.584 288 S HA 0.098 4.568 4.470 0.000 0.000 0.270 288 S C 0.754 175.350 174.600 -0.008 0.000 1.346 288 S CA -0.374 57.806 58.200 -0.034 0.000 1.018 288 S CB 0.724 63.895 63.200 -0.048 0.000 0.899 288 S HN 0.705 nan 8.310 nan 0.000 0.542 289 D N 1.652 122.051 120.400 -0.001 0.000 2.104 289 D HA -0.152 4.489 4.640 0.000 0.000 0.194 289 D C 2.209 178.522 176.300 0.021 0.000 0.994 289 D CA 1.868 55.875 54.000 0.011 0.000 0.830 289 D CB -0.804 40.000 40.800 0.006 0.000 0.959 289 D HN 0.682 nan 8.370 nan 0.000 0.452 290 S N 0.834 116.542 115.700 0.013 0.000 2.359 290 S HA -0.203 4.267 4.470 0.000 0.000 0.224 290 S C 1.602 176.236 174.600 0.056 0.000 1.035 290 S CA 1.650 59.863 58.200 0.023 0.000 1.018 290 S CB -0.132 63.072 63.200 0.006 0.000 0.876 290 S HN -0.008 nan 8.310 nan 0.000 0.448 291 D N 1.042 121.470 120.400 0.046 0.000 2.117 291 D HA -0.026 4.614 4.640 0.000 0.000 0.198 291 D C 2.188 178.638 176.300 0.249 0.000 0.982 291 D CA 1.198 55.281 54.000 0.138 0.000 0.828 291 D CB -0.522 40.213 40.800 -0.109 0.000 0.967 291 D HN 0.647 nan 8.370 nan 0.000 0.464 292 E N 0.588 120.866 120.200 0.130 0.000 2.130 292 E HA -0.203 4.147 4.350 0.000 0.000 0.196 292 E C 1.994 178.643 176.600 0.081 0.000 0.998 292 E CA 0.769 57.234 56.400 0.109 0.000 0.806 292 E CB 0.017 29.753 29.700 0.059 0.000 0.738 292 E HN 0.201 nan 8.360 nan 0.000 0.459 293 K N 0.526 120.966 120.400 0.067 0.000 2.097 293 K HA -0.144 4.177 4.320 0.000 0.000 0.206 293 K C 1.998 178.619 176.600 0.035 0.000 1.049 293 K CA 0.656 56.967 56.287 0.041 0.000 0.933 293 K CB 0.082 32.601 32.500 0.033 0.000 0.717 293 K HN 0.059 nan 8.250 nan 0.000 0.442 294 L N -0.259 121.004 121.223 0.067 0.000 2.191 294 L HA -0.096 4.245 4.340 0.000 0.000 0.212 294 L C 1.662 178.485 176.870 -0.079 0.000 1.103 294 L CA 2.154 57.009 54.840 0.025 0.000 0.769 294 L CB -1.026 41.103 42.059 0.117 0.000 0.908 294 L HN 0.623 nan 8.230 nan 0.000 0.438 295 G N -2.518 106.257 108.800 -0.042 0.000 2.183 295 G HA2 -0.224 3.736 3.960 0.000 0.000 0.168 295 G HA3 -0.224 3.736 3.960 0.000 0.000 0.168 295 G C 0.137 174.950 174.900 -0.145 0.000 1.008 295 G CA -0.571 44.467 45.100 -0.104 0.000 0.677 295 G HN 0.144 nan 8.290 nan 0.000 0.498 296 F N 0.945 120.873 119.950 -0.037 0.000 2.572 296 F HA 0.531 5.058 4.527 0.000 0.000 0.370 296 F C 1.206 176.970 175.800 -0.061 0.000 1.103 296 F CA 0.185 58.155 58.000 -0.050 0.000 1.286 296 F CB 0.573 39.545 39.000 -0.048 0.000 1.105 296 F HN -0.031 nan 8.300 nan 0.000 0.583 297 I N 2.330 122.946 120.570 0.076 0.000 2.378 297 I HA 0.175 4.345 4.170 0.000 0.000 0.291 297 I C -0.023 176.028 176.117 -0.111 0.000 0.992 297 I CA -0.693 60.581 61.300 -0.045 0.000 1.154 297 I CB 1.775 39.693 38.000 -0.136 0.000 1.315 297 I HN 0.493 nan 8.210 nan 0.000 0.448 298 S N 4.440 120.087 115.700 -0.088 0.000 2.510 298 S HA 0.328 4.799 4.470 0.000 0.000 0.279 298 S C 1.051 175.540 174.600 -0.185 0.000 1.284 298 S CA -0.313 57.837 58.200 -0.084 0.000 1.059 298 S CB 1.109 64.305 63.200 -0.007 0.000 0.901 298 S HN 0.740 nan 8.310 nan 0.000 0.491 299 A N 4.458 127.192 122.820 -0.144 0.000 2.235 299 A HA 0.188 4.508 4.320 0.000 0.000 0.208 299 A C 1.214 178.934 177.584 0.227 0.000 1.172 299 A CA 0.486 52.513 52.037 -0.018 0.000 0.786 299 A CB -0.635 18.406 19.000 0.067 0.000 0.804 299 A HN 0.988 nan 8.150 nan 0.000 0.479 300 E N 0.473 120.759 120.200 0.144 0.000 3.357 300 E HA -0.284 4.066 4.350 0.000 0.000 0.416 300 E C 0.471 177.149 176.600 0.131 0.000 1.565 300 E CA 1.828 58.315 56.400 0.145 0.000 1.422 300 E CB -1.404 28.417 29.700 0.201 0.000 1.536 300 E HN 0.827 nan 8.360 nan 0.000 0.459 301 D N 1.829 122.324 120.400 0.158 0.000 2.349 301 D HA 0.080 4.721 4.640 0.000 0.000 0.214 301 D C 0.778 177.166 176.300 0.147 0.000 1.063 301 D CA -0.029 54.054 54.000 0.138 0.000 0.847 301 D CB -0.076 40.812 40.800 0.146 0.000 0.933 301 D HN 0.149 nan 8.370 nan 0.000 0.513 302 L N 2.686 124.015 121.223 0.178 0.000 2.410 302 L HA 0.048 4.388 4.340 0.000 0.000 0.273 302 L C 0.829 177.785 176.870 0.143 0.000 1.144 302 L CA -0.588 54.343 54.840 0.152 0.000 0.863 302 L CB 0.386 42.594 42.059 0.248 0.000 1.140 302 L HN 0.070 nan 8.230 nan 0.000 0.463 303 N N 5.080 123.843 118.700 0.105 0.000 2.326 303 N HA 0.103 4.843 4.740 0.000 0.000 0.239 303 N C -2.138 173.455 175.510 0.137 0.000 1.301 303 N CA -1.497 51.617 53.050 0.107 0.000 0.909 303 N CB -0.007 38.537 38.487 0.094 0.000 1.156 303 N HN 0.148 nan 8.380 nan 0.000 0.462 304 P HA -0.237 nan 4.420 nan 0.000 0.215 304 P C 1.373 178.781 177.300 0.179 0.000 1.163 304 P CA 2.102 65.289 63.100 0.145 0.000 0.894 304 P CB -0.008 31.774 31.700 0.136 0.000 0.791 305 Q N 0.031 119.938 119.800 0.177 0.000 2.172 305 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 305 Q C 1.669 177.819 176.000 0.249 0.000 0.964 305 Q CA 1.552 57.477 55.803 0.204 0.000 0.855 305 Q CB -0.768 28.085 28.738 0.192 0.000 0.918 305 Q HN 0.274 nan 8.270 nan 0.000 0.444 306 K N 0.936 121.469 120.400 0.223 0.000 2.116 306 K HA 0.122 4.442 4.320 0.000 0.000 0.203 306 K C 2.287 179.097 176.600 0.350 0.000 1.052 306 K CA 0.875 57.321 56.287 0.265 0.000 0.952 306 K CB -0.115 32.416 32.500 0.050 0.000 0.729 306 K HN 0.257 nan 8.250 nan 0.000 0.446 307 A N 2.015 125.028 122.820 0.323 0.000 1.940 307 A HA -0.221 4.099 4.320 0.000 0.000 0.219 307 A C 2.116 179.957 177.584 0.428 0.000 1.176 307 A CA 1.606 53.925 52.037 0.470 0.000 0.631 307 A CB -0.538 18.724 19.000 0.436 0.000 0.814 307 A HN 0.270 nan 8.150 nan 0.000 0.446 308 R N -0.203 120.486 120.500 0.315 0.000 2.103 308 R HA -0.140 4.200 4.340 0.000 0.000 0.242 308 R C 1.857 178.317 176.300 0.268 0.000 1.142 308 R CA 2.054 58.317 56.100 0.271 0.000 0.960 308 R CB -0.607 29.832 30.300 0.231 0.000 0.858 308 R HN 0.275 nan 8.270 nan 0.000 0.439 309 V N 1.337 121.425 119.914 0.291 0.000 2.287 309 V HA -0.260 3.860 4.120 0.000 0.000 0.248 309 V C 2.299 178.401 176.094 0.013 0.000 1.053 309 V CA 1.824 64.256 62.300 0.219 0.000 1.027 309 V CB -0.548 31.381 31.823 0.176 0.000 0.646 309 V HN 0.385 nan 8.190 nan 0.000 0.447 310 L N -0.896 120.325 121.223 -0.002 0.000 2.179 310 L HA 0.154 4.494 4.340 0.000 0.000 0.208 310 L C 1.204 178.026 176.870 -0.080 0.000 1.096 310 L CA 1.176 55.866 54.840 -0.250 0.000 0.779 310 L CB -0.417 41.381 42.059 -0.436 0.000 0.922 310 L HN 0.297 nan 8.230 nan 0.000 0.443 314 A N 0.737 123.423 122.820 -0.222 0.000 1.908 314 A HA -0.144 4.176 4.320 0.000 0.000 0.218 314 A C 1.932 179.673 177.584 0.263 0.000 1.181 314 A CA 1.774 53.959 52.037 0.246 0.000 0.627 314 A CB -0.610 18.669 19.000 0.466 0.000 0.818 314 A HN 0.360 nan 8.150 nan 0.000 0.445 315 L N 0.299 121.621 121.223 0.166 0.000 2.353 315 L HA -0.126 4.214 4.340 0.000 0.000 0.220 315 L C 2.625 179.573 176.870 0.131 0.000 1.133 315 L CA 1.506 56.436 54.840 0.150 0.000 0.798 315 L CB -0.676 41.458 42.059 0.124 0.000 0.922 315 L HN 0.695 nan 8.230 nan 0.000 0.445 316 T N -4.431 110.195 114.554 0.121 0.000 3.118 316 T HA -0.049 4.301 4.350 0.000 0.000 0.260 316 T C 1.602 176.391 174.700 0.148 0.000 1.139 316 T CA 0.487 62.657 62.100 0.117 0.000 1.085 316 T CB 0.112 69.040 68.868 0.100 0.000 0.934 316 T HN 0.330 nan 8.240 nan 0.000 0.518 317 K N -0.176 120.348 120.400 0.206 0.000 2.403 317 K HA 0.246 4.566 4.320 0.000 0.000 0.199 317 K C 0.625 177.338 176.600 0.188 0.000 1.199 317 K CA 0.355 56.769 56.287 0.212 0.000 0.924 317 K CB 1.016 33.693 32.500 0.296 0.000 1.137 317 K HN 0.304 nan 8.250 nan 0.000 0.510 318 T N -0.530 114.148 114.554 0.207 0.000 2.840 318 T HA 0.147 4.497 4.350 0.000 0.000 0.317 318 T C -0.833 173.950 174.700 0.139 0.000 1.401 318 T CA -0.672 61.518 62.100 0.150 0.000 1.028 318 T CB 1.702 70.647 68.868 0.129 0.000 1.317 318 T HN 0.041 nan 8.240 nan 0.000 0.495 319 S N 1.402 117.161 115.700 0.098 0.000 2.602 319 S HA 0.271 4.741 4.470 0.000 0.000 0.240 319 S C -0.097 174.541 174.600 0.065 0.000 0.992 319 S CA -0.517 57.736 58.200 0.088 0.000 0.971 319 S CB -0.026 63.219 63.200 0.076 0.000 0.855 319 S HN 0.694 nan 8.310 nan 0.000 0.481 320 D N 2.806 123.240 120.400 0.056 0.000 2.365 320 D HA 0.344 4.984 4.640 0.000 0.000 0.237 320 D C -1.730 174.584 176.300 0.023 0.000 1.190 320 D CA -2.333 51.684 54.000 0.028 0.000 0.867 320 D CB 1.356 42.164 40.800 0.013 0.000 1.050 320 D HN -0.041 nan 8.370 nan 0.000 0.491 321 P HA -0.178 nan 4.420 nan 0.000 0.217 321 P C 1.049 178.358 177.300 0.015 0.000 1.148 321 P CA 1.270 64.380 63.100 0.018 0.000 0.834 321 P CB 0.297 31.994 31.700 -0.006 0.000 0.783 322 K N -0.456 119.944 120.400 0.000 0.000 2.097 322 K HA -0.134 4.186 4.320 0.000 0.000 0.205 322 K C 2.148 178.726 176.600 -0.037 0.000 1.050 322 K CA 1.260 57.542 56.287 -0.008 0.000 0.938 322 K CB -0.142 32.352 32.500 -0.011 0.000 0.718 322 K HN -0.006 nan 8.250 nan 0.000 0.442 323 K N 0.660 121.018 120.400 -0.070 0.000 2.062 323 K HA -0.023 4.297 4.320 0.000 0.000 0.205 323 K C 1.904 178.321 176.600 -0.305 0.000 1.051 323 K CA 0.944 57.112 56.287 -0.199 0.000 0.941 323 K CB 0.060 32.451 32.500 -0.182 0.000 0.719 323 K HN 0.050 nan 8.250 nan 0.000 0.440 324 I N 0.939 121.470 120.570 -0.065 0.000 2.361 324 I HA -0.266 3.904 4.170 0.000 0.000 0.251 324 I C 2.471 178.779 176.117 0.318 0.000 1.133 324 I CA 0.937 62.343 61.300 0.177 0.000 1.413 324 I CB -0.159 38.006 38.000 0.274 0.000 1.073 324 I HN 0.250 nan 8.210 nan 0.000 0.424 325 Q N 1.432 121.332 119.800 0.166 0.000 2.079 325 Q HA -0.214 4.126 4.340 0.000 0.000 0.200 325 Q C 1.917 178.041 176.000 0.206 0.000 0.974 325 Q CA 1.698 57.615 55.803 0.191 0.000 0.840 325 Q CB -0.123 28.666 28.738 0.085 0.000 0.898 325 Q HN 0.442 nan 8.270 nan 0.000 0.430 326 E N -1.171 119.076 120.200 0.078 0.000 2.160 326 E HA -0.208 4.142 4.350 0.000 0.000 0.195 326 E C 1.562 178.275 176.600 0.189 0.000 0.991 326 E CA 1.170 57.605 56.400 0.058 0.000 0.810 326 E CB -0.134 29.535 29.700 -0.052 0.000 0.742 326 E HN 0.418 nan 8.360 nan 0.000 0.466 327 Y N -0.767 119.689 120.300 0.261 0.000 2.200 327 Y HA -0.121 4.430 4.550 0.000 0.000 0.290 327 Y C 1.828 177.881 175.900 0.255 0.000 1.137 327 Y CA 0.593 58.898 58.100 0.342 0.000 1.163 327 Y CB -0.658 38.044 38.460 0.403 0.000 0.988 327 Y HN 0.072 nan 8.280 nan 0.000 0.518 328 F N -1.349 118.828 119.950 0.378 0.000 2.451 328 F HA -0.130 4.397 4.527 0.000 0.000 0.299 328 F C 1.692 177.606 175.800 0.190 0.000 1.101 328 F CA 0.570 58.735 58.000 0.276 0.000 1.436 328 F CB -0.158 38.972 39.000 0.216 0.000 1.074 328 F HN -0.003 nan 8.300 nan 0.000 0.553 329 L N -0.592 120.794 121.223 0.272 0.000 2.529 329 L HA 0.040 4.380 4.340 0.000 0.000 0.223 329 L C 1.923 178.825 176.870 0.053 0.000 1.113 329 L CA 1.180 56.110 54.840 0.150 0.000 0.861 329 L CB -0.515 41.608 42.059 0.106 0.000 1.012 329 L HN 0.020 nan 8.230 nan 0.000 0.461 330 K N -2.326 118.054 120.400 -0.033 0.000 2.403 330 K HA 0.107 4.427 4.320 0.000 0.000 0.199 330 K C -0.017 176.338 176.600 -0.408 0.000 1.199 330 K CA 0.112 56.217 56.287 -0.304 0.000 0.924 330 K CB 0.395 32.566 32.500 -0.548 0.000 1.137 330 K HN -0.029 nan 8.250 nan 0.000 0.510 331 Y N 0.000 120.377 120.300 0.129 0.000 2.660 331 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 331 Y CA 0.000 58.172 58.100 0.120 0.000 1.940 331 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 331 Y HN 0.000 nan 8.280 nan 0.000 0.758