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 1tny_1_F DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.920 176.870 0.083 0.000 1.165 18 L CA 0.000 54.875 54.840 0.058 0.000 0.813 18 L CB 0.000 42.082 42.059 0.038 0.000 0.961 19 D N -0.054 120.399 120.400 0.089 0.000 2.414 19 D HA 0.398 5.038 4.640 -0.000 0.000 0.241 19 D C -1.176 175.247 176.300 0.205 0.000 1.008 19 D CA -0.363 53.714 54.000 0.128 0.000 1.001 19 D CB 2.133 42.980 40.800 0.079 0.000 1.277 19 D HN 0.062 nan 8.370 nan 0.000 0.538 20 F N 0.739 120.732 119.950 0.071 0.000 2.371 20 F HA 0.304 4.831 4.527 -0.000 0.000 0.363 20 F C -0.505 175.337 175.800 0.071 0.000 1.122 20 F CA -1.293 56.782 58.000 0.124 0.000 1.129 20 F CB 0.611 39.698 39.000 0.145 0.000 1.173 20 F HN 0.108 nan 8.300 nan 0.000 0.489 21 L N 7.595 128.550 121.223 -0.446 0.000 2.511 21 L HA 0.156 4.496 4.340 -0.000 0.000 0.239 21 L C 2.013 178.362 176.870 -0.868 0.000 1.400 21 L CA 0.377 54.867 54.840 -0.584 0.000 1.226 21 L CB -1.313 40.403 42.059 -0.571 0.000 1.475 21 L HN 0.664 nan 8.230 nan 0.000 0.428 22 R N 0.909 120.907 120.500 -0.837 0.000 2.162 22 R HA -0.240 4.100 4.340 -0.000 0.000 0.245 22 R C 1.058 177.195 176.300 -0.273 0.000 1.129 22 R CA 2.387 58.154 56.100 -0.555 0.000 0.940 22 R CB -0.026 30.212 30.300 -0.104 0.000 0.875 22 R HN 0.499 nan 8.270 nan 0.000 0.437 23 D N -0.354 119.916 120.400 -0.217 0.000 2.144 23 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 23 D C 2.056 178.243 176.300 -0.188 0.000 0.984 23 D CA 1.008 54.924 54.000 -0.140 0.000 0.834 23 D CB -0.309 40.425 40.800 -0.109 0.000 0.955 23 D HN 0.153 nan 8.370 nan 0.000 0.465 24 R N 0.280 120.577 120.500 -0.338 0.000 2.105 24 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 24 R C 2.139 178.233 176.300 -0.342 0.000 1.135 24 R CA 1.306 57.184 56.100 -0.370 0.000 0.967 24 R CB -0.280 29.700 30.300 -0.534 0.000 0.861 24 R HN 0.324 nan 8.270 nan 0.000 0.442 25 H N -1.039 117.888 119.070 -0.240 0.000 2.428 25 H HA 0.009 4.565 4.556 -0.000 0.000 0.296 25 H C 2.051 177.322 175.328 -0.096 0.000 1.062 25 H CA 1.476 57.371 56.048 -0.254 0.000 1.350 25 H CB -0.250 29.372 29.762 -0.233 0.000 1.403 25 H HN 0.061 nan 8.280 nan 0.000 0.533 26 V N 1.262 121.243 119.914 0.111 0.000 2.295 26 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 26 V C 2.564 178.734 176.094 0.127 0.000 1.049 26 V CA 1.687 64.096 62.300 0.182 0.000 1.024 26 V CB -0.371 31.517 31.823 0.109 0.000 0.648 26 V HN 0.307 nan 8.190 nan 0.000 0.447 27 R N -0.982 119.541 120.500 0.038 0.000 2.081 27 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 27 R C 2.253 178.560 176.300 0.011 0.000 1.131 27 R CA 1.946 58.050 56.100 0.008 0.000 0.960 27 R CB -0.545 29.735 30.300 -0.034 0.000 0.856 27 R HN 0.540 nan 8.270 nan 0.000 0.436 28 F N 0.675 120.539 119.950 -0.143 0.000 2.095 28 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 28 F C 1.725 177.449 175.800 -0.128 0.000 1.104 28 F CA 1.593 59.480 58.000 -0.189 0.000 1.232 28 F CB -0.271 38.544 39.000 -0.307 0.000 0.987 28 F HN -0.088 nan 8.300 nan 0.000 0.475 29 F N 0.381 120.462 119.950 0.219 0.000 2.186 29 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 29 F C 2.552 178.314 175.800 -0.064 0.000 1.090 29 F CA 1.110 59.164 58.000 0.091 0.000 1.307 29 F CB -0.581 38.503 39.000 0.139 0.000 1.019 29 F HN 0.008 nan 8.300 nan 0.000 0.489 30 Q N 0.152 120.024 119.800 0.119 0.000 2.061 30 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 30 Q C 2.229 178.182 176.000 -0.079 0.000 0.984 30 Q CA 1.573 57.382 55.803 0.011 0.000 0.846 30 Q CB -0.302 28.435 28.738 -0.003 0.000 0.902 30 Q HN 0.373 nan 8.270 nan 0.000 0.421 31 R N -0.143 120.271 120.500 -0.143 0.000 2.091 31 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 31 R C 2.482 178.632 176.300 -0.250 0.000 1.136 31 R CA 1.584 57.557 56.100 -0.211 0.000 0.959 31 R CB -0.441 29.695 30.300 -0.273 0.000 0.856 31 R HN 0.307 nan 8.270 nan 0.000 0.437 32 C N 0.193 119.325 119.300 -0.280 0.000 2.413 32 C HA -0.071 4.389 4.460 -0.000 0.000 0.276 32 C C 2.244 177.128 174.990 -0.177 0.000 1.248 32 C CA 0.375 59.249 59.018 -0.240 0.000 1.742 32 C CB -0.787 26.883 27.740 -0.118 0.000 2.017 32 C HN 0.409 nan 8.230 nan 0.000 0.481 33 L N 0.591 121.732 121.223 -0.138 0.000 2.362 33 L HA -0.091 4.249 4.340 -0.000 0.000 0.219 33 L C 2.293 179.037 176.870 -0.210 0.000 1.134 33 L CA 1.567 56.302 54.840 -0.174 0.000 0.807 33 L CB -1.529 40.447 42.059 -0.137 0.000 0.927 33 L HN 0.556 nan 8.230 nan 0.000 0.447 34 Q N -1.450 118.240 119.800 -0.184 0.000 1.994 34 Q HA 0.107 4.447 4.340 -0.000 0.000 0.197 34 Q C -0.005 175.885 176.000 -0.184 0.000 0.981 34 Q CA 0.682 56.380 55.803 -0.175 0.000 0.838 34 Q CB 0.458 29.107 28.738 -0.148 0.000 0.904 34 Q HN 0.167 nan 8.270 nan 0.000 0.460 35 V N 0.291 120.092 119.914 -0.188 0.000 3.078 35 V HA 0.442 4.561 4.120 -0.000 0.000 0.311 35 V C -1.150 174.797 176.094 -0.246 0.000 1.138 35 V CA -0.772 61.418 62.300 -0.183 0.000 1.007 35 V CB 2.282 34.020 31.823 -0.142 0.000 1.045 35 V HN 0.223 nan 8.190 nan 0.000 0.432 36 L N 2.677 123.749 121.223 -0.252 0.000 2.370 36 L HA 0.613 4.953 4.340 -0.000 0.000 0.266 36 L C -2.568 174.158 176.870 -0.240 0.000 1.002 36 L CA -1.764 52.831 54.840 -0.409 0.000 0.818 36 L CB 2.346 44.098 42.059 -0.512 0.000 1.325 36 L HN 0.454 nan 8.230 nan 0.000 0.418 37 P HA 0.052 nan 4.420 nan 0.000 0.271 37 P C 0.320 177.671 177.300 0.087 0.000 1.218 37 P CA -0.350 62.740 63.100 -0.017 0.000 0.780 37 P CB 0.684 32.415 31.700 0.051 0.000 0.901 38 E N 1.891 122.134 120.200 0.071 0.000 2.448 38 E HA -0.230 4.120 4.350 -0.000 0.000 0.203 38 E C 1.164 177.842 176.600 0.129 0.000 1.046 38 E CA 0.492 56.944 56.400 0.088 0.000 0.871 38 E CB 0.093 29.828 29.700 0.058 0.000 0.790 38 E HN 0.358 nan 8.360 nan 0.000 0.545 39 R N -0.964 119.642 120.500 0.178 0.000 2.319 39 R HA -0.053 4.287 4.340 -0.000 0.000 0.204 39 R C 0.437 176.851 176.300 0.190 0.000 0.954 39 R CA 0.404 56.604 56.100 0.166 0.000 1.066 39 R CB -0.063 30.328 30.300 0.152 0.000 0.991 39 R HN 0.155 nan 8.270 nan 0.000 0.486 40 Y N 1.084 121.410 120.300 0.042 0.000 2.507 40 Y HA 0.133 4.683 4.550 -0.000 0.000 0.254 40 Y C 2.016 177.942 175.900 0.044 0.000 1.171 40 Y CA -0.183 57.947 58.100 0.051 0.000 1.238 40 Y CB 0.829 39.317 38.460 0.047 0.000 1.148 40 Y HN 0.226 nan 8.280 nan 0.000 0.525 41 S N -0.723 115.074 115.700 0.162 0.000 2.407 41 S HA -0.258 4.212 4.470 -0.000 0.000 0.235 41 S C 2.020 176.658 174.600 0.064 0.000 1.036 41 S CA 1.579 59.839 58.200 0.100 0.000 1.013 41 S CB -0.893 62.352 63.200 0.074 0.000 0.820 41 S HN 0.471 nan 8.310 nan 0.000 0.476 42 S N 0.879 116.609 115.700 0.050 0.000 2.603 42 S HA 0.234 4.704 4.470 -0.000 0.000 0.229 42 S C 1.229 175.845 174.600 0.027 0.000 0.972 42 S CA 0.252 58.467 58.200 0.025 0.000 0.935 42 S CB -0.584 62.627 63.200 0.017 0.000 0.769 42 S HN 0.580 nan 8.310 nan 0.000 0.536 43 L N 0.243 121.502 121.223 0.060 0.000 2.766 43 L HA 0.346 4.686 4.340 -0.000 0.000 0.242 43 L C 2.215 179.117 176.870 0.053 0.000 1.136 43 L CA 0.075 54.960 54.840 0.076 0.000 0.933 43 L CB 0.023 42.178 42.059 0.160 0.000 1.241 43 L HN 0.199 nan 8.230 nan 0.000 0.522 44 E N 1.446 121.663 120.200 0.029 0.000 2.068 44 E HA -0.276 4.074 4.350 -0.000 0.000 0.207 44 E C 1.898 178.459 176.600 -0.065 0.000 1.032 44 E CA 2.504 58.910 56.400 0.010 0.000 0.839 44 E CB -0.239 29.453 29.700 -0.014 0.000 0.758 44 E HN 0.390 nan 8.360 nan 0.000 0.457 45 T N -2.599 111.816 114.554 -0.231 0.000 3.308 45 T HA 0.128 4.478 4.350 -0.000 0.000 0.255 45 T C 0.899 175.484 174.700 -0.192 0.000 1.162 45 T CA 0.660 62.538 62.100 -0.370 0.000 1.031 45 T CB -0.094 68.427 68.868 -0.579 0.000 0.973 45 T HN 0.015 nan 8.240 nan 0.000 0.544 46 S N -0.035 115.611 115.700 -0.089 0.000 3.009 46 S HA 0.315 4.784 4.470 -0.000 0.000 0.254 46 S C 1.401 176.006 174.600 0.008 0.000 1.004 46 S CA -0.736 57.422 58.200 -0.071 0.000 1.119 46 S CB 0.303 63.477 63.200 -0.043 0.000 1.075 46 S HN 0.381 nan 8.310 nan 0.000 0.618 47 R N 0.884 121.428 120.500 0.074 0.000 2.127 47 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 47 R C 1.978 178.392 176.300 0.190 0.000 1.134 47 R CA 1.055 57.251 56.100 0.159 0.000 0.975 47 R CB -0.364 30.086 30.300 0.250 0.000 0.865 47 R HN 0.261 nan 8.270 nan 0.000 0.447 48 L N 0.955 122.262 121.223 0.141 0.000 2.131 48 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 48 L C 2.317 179.158 176.870 -0.048 0.000 1.092 48 L CA 2.258 57.154 54.840 0.093 0.000 0.759 48 L CB -0.825 41.192 42.059 -0.070 0.000 0.903 48 L HN 0.296 nan 8.230 nan 0.000 0.435 49 T N -3.600 110.866 114.554 -0.146 0.000 2.951 49 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 49 T C 1.926 176.322 174.700 -0.507 0.000 1.073 49 T CA 0.939 62.820 62.100 -0.364 0.000 1.134 49 T CB -0.381 68.265 68.868 -0.370 0.000 0.884 49 T HN 0.183 nan 8.240 nan 0.000 0.479 50 I N 2.321 122.791 120.570 -0.167 0.000 2.353 50 I HA 0.074 4.244 4.170 -0.000 0.000 0.248 50 I C 3.124 179.234 176.117 -0.012 0.000 1.119 50 I CA 0.995 62.309 61.300 0.022 0.000 1.417 50 I CB -1.786 36.308 38.000 0.157 0.000 1.078 50 I HN 0.383 nan 8.210 nan 0.000 0.421 51 A N 0.899 123.713 122.820 -0.010 0.000 1.902 51 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 51 A C 2.298 179.812 177.584 -0.117 0.000 1.181 51 A CA 1.500 53.523 52.037 -0.022 0.000 0.623 51 A CB -1.095 17.991 19.000 0.144 0.000 0.818 51 A HN 0.387 nan 8.150 nan 0.000 0.443 52 F N -0.021 119.738 119.950 -0.318 0.000 2.095 52 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 52 F C 1.988 177.464 175.800 -0.540 0.000 1.104 52 F CA 1.644 59.366 58.000 -0.464 0.000 1.232 52 F CB -0.630 37.996 39.000 -0.623 0.000 0.987 52 F HN 0.259 nan 8.300 nan 0.000 0.475 53 F N 0.241 119.755 119.950 -0.728 0.000 2.126 53 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 53 F C 2.588 177.850 175.800 -0.897 0.000 1.096 53 F CA 0.666 58.067 58.000 -0.998 0.000 1.255 53 F CB -0.810 37.985 39.000 -0.341 0.000 0.997 53 F HN 0.164 nan 8.300 nan 0.000 0.479 54 A N 0.321 122.933 122.820 -0.347 0.000 1.874 54 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 54 A C 2.118 179.367 177.584 -0.559 0.000 1.189 54 A CA 0.924 52.713 52.037 -0.413 0.000 0.615 54 A CB -0.919 18.061 19.000 -0.034 0.000 0.830 54 A HN 0.321 nan 8.150 nan 0.000 0.443 55 L N -0.806 120.164 121.223 -0.422 0.000 2.017 55 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 55 L C 2.892 179.505 176.870 -0.427 0.000 1.073 55 L CA 1.600 56.238 54.840 -0.337 0.000 0.745 55 L CB -0.485 41.436 42.059 -0.229 0.000 0.894 55 L HN 0.457 nan 8.230 nan 0.000 0.432 56 S N -0.150 115.143 115.700 -0.679 0.000 2.402 56 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 56 S C 1.975 176.355 174.600 -0.366 0.000 1.021 56 S CA 1.230 59.068 58.200 -0.603 0.000 0.974 56 S CB -0.364 62.110 63.200 -1.210 0.000 0.800 56 S HN 0.533 nan 8.310 nan 0.000 0.484 57 G N 1.309 109.744 108.800 -0.610 0.000 2.402 57 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 57 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 57 G C 1.396 176.046 174.900 -0.417 0.000 1.162 57 G CA 0.703 45.410 45.100 -0.654 0.000 0.777 57 G HN 0.505 nan 8.290 nan 0.000 0.539 58 L N 0.270 121.247 121.223 -0.409 0.000 2.056 58 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 58 L C 2.573 179.414 176.870 -0.048 0.000 1.078 58 L CA 1.239 56.031 54.840 -0.082 0.000 0.749 58 L CB -0.300 41.725 42.059 -0.057 0.000 0.901 58 L HN 0.175 nan 8.230 nan 0.000 0.433 59 D N 0.122 120.459 120.400 -0.105 0.000 2.123 59 D HA -0.260 4.380 4.640 -0.000 0.000 0.196 59 D C 2.131 178.415 176.300 -0.027 0.000 0.992 59 D CA 1.435 55.400 54.000 -0.059 0.000 0.833 59 D CB 0.061 40.812 40.800 -0.082 0.000 0.954 59 D HN 0.027 nan 8.370 nan 0.000 0.455 60 M N -0.401 119.174 119.600 -0.041 0.000 2.279 60 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 60 M C 1.572 177.889 176.300 0.029 0.000 1.062 60 M CA 1.035 56.319 55.300 -0.025 0.000 1.099 60 M CB -0.023 32.531 32.600 -0.078 0.000 1.394 60 M HN 0.083 nan 8.290 nan 0.000 0.426 61 L N -1.329 119.941 121.223 0.077 0.000 2.607 61 L HA 0.091 4.431 4.340 -0.000 0.000 0.228 61 L C 0.203 177.136 176.870 0.104 0.000 1.123 61 L CA -0.060 54.868 54.840 0.147 0.000 0.890 61 L CB -0.305 41.899 42.059 0.242 0.000 1.103 61 L HN 0.268 nan 8.230 nan 0.000 0.468 62 D N 0.130 120.566 120.400 0.060 0.000 2.699 62 D HA -0.195 4.445 4.640 -0.000 0.000 0.239 62 D C 0.164 176.492 176.300 0.048 0.000 1.136 62 D CA 0.706 54.733 54.000 0.045 0.000 0.668 62 D CB -0.807 40.022 40.800 0.048 0.000 1.060 62 D HN 0.169 nan 8.370 nan 0.000 0.429 63 S N -0.362 115.366 115.700 0.048 0.000 2.902 63 S HA 0.230 4.700 4.470 -0.000 0.000 0.250 63 S C 1.537 176.154 174.600 0.029 0.000 1.046 63 S CA -0.597 57.632 58.200 0.048 0.000 1.069 63 S CB 0.262 63.508 63.200 0.077 0.000 0.967 63 S HN 0.371 nan 8.310 nan 0.000 0.530 64 L N 2.088 123.318 121.223 0.011 0.000 2.265 64 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 64 L C 2.425 179.296 176.870 0.003 0.000 1.117 64 L CA 1.267 56.104 54.840 -0.004 0.000 0.782 64 L CB -0.310 41.742 42.059 -0.012 0.000 0.914 64 L HN 0.511 nan 8.230 nan 0.000 0.441 65 D N 0.217 120.623 120.400 0.009 0.000 2.265 65 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 65 D C 1.745 178.049 176.300 0.007 0.000 0.977 65 D CA 1.513 55.518 54.000 0.009 0.000 0.871 65 D CB -0.403 40.404 40.800 0.012 0.000 0.925 65 D HN 0.400 nan 8.370 nan 0.000 0.485 66 V N -0.666 119.253 119.914 0.009 0.000 3.510 66 V HA 0.089 4.208 4.120 -0.000 0.000 0.270 66 V C 0.856 176.948 176.094 -0.004 0.000 1.201 66 V CA 0.331 62.635 62.300 0.005 0.000 1.166 66 V CB -1.097 30.735 31.823 0.015 0.000 0.825 66 V HN 0.226 nan 8.190 nan 0.000 0.484 67 V N -2.534 117.376 119.914 -0.007 0.000 3.102 67 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 67 V C -0.328 175.761 176.094 -0.008 0.000 1.135 67 V CA -1.000 61.290 62.300 -0.016 0.000 1.022 67 V CB 1.899 33.707 31.823 -0.025 0.000 1.056 67 V HN 0.241 nan 8.190 nan 0.000 0.436 68 N N 1.605 120.300 118.700 -0.009 0.000 2.521 68 N HA 0.268 5.008 4.740 -0.000 0.000 0.236 68 N C 0.796 176.318 175.510 0.020 0.000 1.067 68 N CA -0.136 52.917 53.050 0.006 0.000 0.939 68 N CB 1.046 39.536 38.487 0.004 0.000 1.201 68 N HN 0.789 nan 8.380 nan 0.000 0.511 69 K N 1.505 121.920 120.400 0.024 0.000 2.074 69 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 69 K C 0.733 177.373 176.600 0.066 0.000 1.048 69 K CA 1.418 57.728 56.287 0.038 0.000 0.926 69 K CB 0.238 32.758 32.500 0.034 0.000 0.713 69 K HN 0.521 nan 8.250 nan 0.000 0.444 70 D N 0.972 121.412 120.400 0.066 0.000 2.117 70 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 70 D C 1.523 177.893 176.300 0.117 0.000 0.987 70 D CA 1.133 55.187 54.000 0.090 0.000 0.829 70 D CB -0.180 40.663 40.800 0.071 0.000 0.961 70 D HN 0.198 nan 8.370 nan 0.000 0.460 71 D N 0.829 121.287 120.400 0.096 0.000 2.097 71 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 71 D C 2.363 178.770 176.300 0.179 0.000 0.989 71 D CA 0.417 54.487 54.000 0.117 0.000 0.827 71 D CB -0.287 40.547 40.800 0.057 0.000 0.966 71 D HN 0.282 nan 8.370 nan 0.000 0.456 72 I N 0.839 121.492 120.570 0.139 0.000 2.286 72 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 72 I C 2.375 178.656 176.117 0.273 0.000 1.115 72 I CA 0.675 62.093 61.300 0.196 0.000 1.392 72 I CB -0.166 37.891 38.000 0.096 0.000 1.065 72 I HN -0.042 nan 8.210 nan 0.000 0.418 73 I N 0.473 121.161 120.570 0.197 0.000 2.286 73 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 73 I C 2.485 178.771 176.117 0.282 0.000 1.115 73 I CA 1.100 62.513 61.300 0.189 0.000 1.392 73 I CB -0.385 37.731 38.000 0.194 0.000 1.065 73 I HN 0.231 nan 8.210 nan 0.000 0.418 74 E N 0.002 120.389 120.200 0.312 0.000 2.072 74 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 74 E C 1.720 178.532 176.600 0.353 0.000 0.985 74 E CA 1.124 57.726 56.400 0.336 0.000 0.801 74 E CB -0.468 29.439 29.700 0.344 0.000 0.750 74 E HN 0.607 nan 8.360 nan 0.000 0.452 75 W N 1.886 123.332 121.300 0.244 0.000 2.355 75 W HA -0.133 4.527 4.660 -0.000 0.000 0.309 75 W C 2.006 178.602 176.519 0.128 0.000 1.206 75 W CA 1.453 58.951 57.345 0.255 0.000 1.284 75 W CB -0.474 29.097 29.460 0.184 0.000 1.145 75 W HN -0.063 nan 8.180 nan 0.000 0.502 76 I N -0.575 120.013 120.570 0.030 0.000 2.163 76 I HA -0.379 3.791 4.170 -0.000 0.000 0.243 76 I C 2.135 178.158 176.117 -0.157 0.000 1.085 76 I CA 1.543 62.701 61.300 -0.237 0.000 1.347 76 I CB -0.924 36.984 38.000 -0.154 0.000 1.044 76 I HN -0.063 nan 8.210 nan 0.000 0.408 77 Y N 1.069 121.361 120.300 -0.013 0.000 2.403 77 Y HA -0.205 4.345 4.550 -0.000 0.000 0.291 77 Y C 2.895 178.638 175.900 -0.261 0.000 1.143 77 Y CA 1.332 59.396 58.100 -0.060 0.000 1.257 77 Y CB -0.616 37.814 38.460 -0.049 0.000 0.984 77 Y HN 0.276 nan 8.280 nan 0.000 0.550 78 S N -1.063 114.493 115.700 -0.240 0.000 2.561 78 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 78 S C 1.434 175.807 174.600 -0.378 0.000 0.977 78 S CA 0.576 58.492 58.200 -0.474 0.000 0.926 78 S CB -0.600 62.104 63.200 -0.826 0.000 0.769 78 S HN 0.489 nan 8.310 nan 0.000 0.533 79 L N 0.418 121.434 121.223 -0.344 0.000 2.607 79 L HA 0.305 4.645 4.340 -0.000 0.000 0.228 79 L C 1.214 177.865 176.870 -0.366 0.000 1.123 79 L CA -0.076 54.585 54.840 -0.297 0.000 0.890 79 L CB -0.115 41.776 42.059 -0.280 0.000 1.103 79 L HN 0.384 nan 8.230 nan 0.000 0.468 80 Q N 1.450 120.896 119.800 -0.589 0.000 2.296 80 Q HA 0.192 4.532 4.340 -0.000 0.000 0.262 80 Q C -0.685 174.991 176.000 -0.540 0.000 0.981 80 Q CA -0.262 54.929 55.803 -1.020 0.000 0.905 80 Q CB 1.455 29.564 28.738 -1.047 0.000 1.186 80 Q HN -0.013 nan 8.270 nan 0.000 0.399 81 V N 7.021 126.658 119.914 -0.461 0.000 2.356 81 V HA 0.153 4.273 4.120 -0.000 0.000 0.258 81 V C 0.221 176.170 176.094 -0.242 0.000 1.065 81 V CA -0.109 62.027 62.300 -0.273 0.000 0.935 81 V CB -0.032 31.677 31.823 -0.191 0.000 1.061 81 V HN 0.722 nan 8.190 nan 0.000 0.484 82 L N 7.790 128.886 121.223 -0.211 0.000 2.421 82 L HA 0.474 4.814 4.340 -0.000 0.000 0.263 82 L C -1.836 174.961 176.870 -0.122 0.000 1.122 82 L CA -1.817 52.923 54.840 -0.166 0.000 0.804 82 L CB 1.258 43.223 42.059 -0.156 0.000 1.150 82 L HN 0.373 nan 8.230 nan 0.000 0.457 83 P HA 0.072 nan 4.420 nan 0.000 0.271 83 P C -0.465 176.791 177.300 -0.074 0.000 1.216 83 P CA -0.351 62.700 63.100 -0.081 0.000 0.776 83 P CB 0.746 32.403 31.700 -0.071 0.000 0.881 84 T N -1.559 112.957 114.554 -0.064 0.000 2.726 84 T HA 0.255 4.605 4.350 -0.000 0.000 0.294 84 T C 1.738 176.407 174.700 -0.052 0.000 1.013 84 T CA 0.355 62.420 62.100 -0.057 0.000 0.996 84 T CB -0.345 68.493 68.868 -0.050 0.000 1.016 84 T HN 0.438 nan 8.240 nan 0.000 0.529 85 E N 0.995 121.167 120.200 -0.047 0.000 2.048 85 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 85 E C 1.537 178.113 176.600 -0.040 0.000 1.021 85 E CA 2.207 58.582 56.400 -0.043 0.000 0.825 85 E CB -1.760 27.917 29.700 -0.038 0.000 0.756 85 E HN 1.024 nan 8.360 nan 0.000 0.454 86 D N -1.080 119.297 120.400 -0.038 0.000 2.371 86 D HA -0.043 4.597 4.640 -0.000 0.000 0.221 86 D C 0.632 176.909 176.300 -0.038 0.000 0.986 86 D CA 0.411 54.390 54.000 -0.036 0.000 0.899 86 D CB -0.238 40.541 40.800 -0.034 0.000 0.902 86 D HN 0.470 nan 8.370 nan 0.000 0.530 87 R N -0.511 119.964 120.500 -0.042 0.000 3.516 87 R HA -0.177 4.163 4.340 -0.000 0.000 0.271 87 R C 0.538 176.814 176.300 -0.041 0.000 1.098 87 R CA 0.837 56.911 56.100 -0.044 0.000 0.732 87 R CB -2.806 27.469 30.300 -0.042 0.000 1.152 87 R HN 0.524 nan 8.270 nan 0.000 0.455 88 S N -0.190 115.485 115.700 -0.041 0.000 2.575 88 S HA -0.017 4.453 4.470 -0.000 0.000 0.215 88 S C 1.024 175.598 174.600 -0.043 0.000 0.966 88 S CA 0.245 58.421 58.200 -0.040 0.000 0.911 88 S CB 0.123 63.300 63.200 -0.039 0.000 0.780 88 S HN 0.540 nan 8.310 nan 0.000 0.514 89 N N 1.154 119.826 118.700 -0.046 0.000 2.282 89 N HA 0.210 4.950 4.740 -0.000 0.000 0.240 89 N C 0.924 176.404 175.510 -0.049 0.000 1.182 89 N CA -0.374 52.646 53.050 -0.049 0.000 0.874 89 N CB -0.484 37.971 38.487 -0.054 0.000 1.126 89 N HN 0.324 nan 8.380 nan 0.000 0.516 90 L N 0.325 121.521 121.223 -0.045 0.000 2.043 90 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 90 L C 1.041 177.889 176.870 -0.037 0.000 1.075 90 L CA 1.544 56.358 54.840 -0.043 0.000 0.752 90 L CB -0.297 41.739 42.059 -0.038 0.000 0.891 90 L HN 0.073 nan 8.230 nan 0.000 0.432 91 D N -0.186 120.195 120.400 -0.033 0.000 2.384 91 D HA -0.112 4.528 4.640 -0.000 0.000 0.222 91 D C 1.600 177.883 176.300 -0.029 0.000 0.976 91 D CA 0.851 54.835 54.000 -0.026 0.000 0.915 91 D CB 0.048 40.833 40.800 -0.025 0.000 0.896 91 D HN 0.339 nan 8.370 nan 0.000 0.523 92 R N -0.946 119.532 120.500 -0.037 0.000 2.508 92 R HA 0.232 4.572 4.340 -0.000 0.000 0.300 92 R C 0.076 176.346 176.300 -0.050 0.000 0.970 92 R CA -0.236 55.840 56.100 -0.039 0.000 1.102 92 R CB 0.403 30.678 30.300 -0.042 0.000 1.246 92 R HN 0.056 nan 8.270 nan 0.000 0.539 93 C N 0.727 119.994 119.300 -0.055 0.000 2.595 93 C HA 0.750 5.210 4.460 -0.000 0.000 0.384 93 C C 1.437 176.396 174.990 -0.053 0.000 1.289 93 C CA 0.349 59.322 59.018 -0.075 0.000 2.372 93 C CB 0.931 28.623 27.740 -0.080 0.000 2.593 93 C HN 0.785 nan 8.230 nan 0.000 0.639 94 G N 0.481 109.230 108.800 -0.084 0.000 2.366 94 G HA2 0.247 4.207 3.960 -0.000 0.000 0.190 94 G HA3 0.247 4.207 3.960 -0.000 0.000 0.190 94 G C -1.580 173.279 174.900 -0.068 0.000 1.299 94 G CA -0.529 44.590 45.100 0.032 0.000 1.056 94 G HN 0.436 nan 8.290 nan 0.000 0.468 95 F N 1.219 121.126 119.950 -0.072 0.000 2.577 95 F HA 0.776 5.303 4.527 -0.000 0.000 0.318 95 F C 0.838 176.598 175.800 -0.066 0.000 1.065 95 F CA -0.732 57.209 58.000 -0.098 0.000 0.929 95 F CB 2.107 41.024 39.000 -0.139 0.000 1.237 95 F HN 0.400 nan 8.300 nan 0.000 0.468 96 R N 0.075 120.616 120.500 0.068 0.000 2.573 96 R HA 0.464 4.804 4.340 -0.000 0.000 0.272 96 R C 1.000 177.335 176.300 0.059 0.000 1.009 96 R CA -0.331 55.805 56.100 0.060 0.000 1.059 96 R CB 0.775 31.062 30.300 -0.021 0.000 1.112 96 R HN 0.915 nan 8.270 nan 0.000 0.517 97 G N 0.038 108.895 108.800 0.096 0.000 2.448 97 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 97 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 97 G C 0.334 175.278 174.900 0.073 0.000 1.135 97 G CA 0.942 46.056 45.100 0.024 0.000 0.784 97 G HN 0.637 nan 8.290 nan 0.000 0.543 98 S N -1.993 113.806 115.700 0.165 0.000 2.694 98 S HA 0.343 4.813 4.470 -0.000 0.000 0.273 98 S C 0.421 175.126 174.600 0.175 0.000 1.180 98 S CA 0.493 58.811 58.200 0.197 0.000 0.864 98 S CB 0.708 64.085 63.200 0.295 0.000 1.198 98 S HN 0.494 nan 8.310 nan 0.000 0.499 99 S N 0.242 116.053 115.700 0.185 0.000 2.614 99 S HA 0.121 4.591 4.470 -0.000 0.000 0.230 99 S C 1.334 175.974 174.600 0.066 0.000 0.952 99 S CA 0.195 58.444 58.200 0.082 0.000 0.949 99 S CB -1.340 61.948 63.200 0.147 0.000 0.786 99 S HN 1.014 nan 8.310 nan 0.000 0.478 100 Y N 0.786 121.111 120.300 0.043 0.000 2.365 100 Y HA 0.045 4.595 4.550 -0.000 0.000 0.287 100 Y C 1.435 177.350 175.900 0.024 0.000 1.162 100 Y CA 0.438 58.562 58.100 0.039 0.000 1.260 100 Y CB -0.695 37.786 38.460 0.035 0.000 0.976 100 Y HN 0.311 nan 8.280 nan 0.000 0.548 101 L N 0.432 121.296 121.223 -0.598 0.000 2.492 101 L HA 0.166 4.506 4.340 -0.000 0.000 0.223 101 L C 1.770 178.558 176.870 -0.135 0.000 1.132 101 L CA 0.935 55.512 54.840 -0.438 0.000 0.850 101 L CB -0.617 41.047 42.059 -0.659 0.000 0.966 101 L HN 0.667 nan 8.230 nan 0.000 0.454 102 G N 0.898 109.652 108.800 -0.077 0.000 2.137 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.237 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.237 102 G C 0.193 175.105 174.900 0.020 0.000 1.002 102 G CA -0.300 44.807 45.100 0.010 0.000 0.702 102 G HN 0.266 nan 8.290 nan 0.000 0.515 103 I N 2.602 123.155 120.570 -0.029 0.000 2.496 103 I HA 0.203 4.373 4.170 -0.000 0.000 0.285 103 I C -0.851 175.278 176.117 0.020 0.000 1.080 103 I CA -1.730 59.564 61.300 -0.010 0.000 1.404 103 I CB 0.752 38.703 38.000 -0.082 0.000 1.403 103 I HN 0.025 nan 8.210 nan 0.000 0.539 104 P HA -0.105 nan 4.420 nan 0.000 0.262 104 P C -0.406 176.951 177.300 0.095 0.000 1.182 104 P CA -0.070 63.075 63.100 0.077 0.000 0.761 104 P CB 0.276 32.009 31.700 0.056 0.000 0.795 105 F N 3.908 123.861 119.950 0.005 0.000 2.549 105 F HA -0.047 4.480 4.527 -0.000 0.000 0.400 105 F C 0.533 176.332 175.800 -0.001 0.000 1.011 105 F CA 0.846 58.852 58.000 0.009 0.000 1.148 105 F CB -0.158 38.864 39.000 0.038 0.000 0.993 105 F HN 0.361 nan 8.300 nan 0.000 0.540 106 N N 7.683 126.083 118.700 -0.501 0.000 2.653 106 N HA 0.298 5.038 4.740 -0.000 0.000 0.261 106 N C -2.850 172.377 175.510 -0.472 0.000 1.216 106 N CA -1.809 51.026 53.050 -0.359 0.000 0.784 106 N CB 1.222 39.599 38.487 -0.184 0.000 1.327 106 N HN 0.151 nan 8.380 nan 0.000 0.539 107 P HA 0.051 nan 4.420 nan 0.000 0.235 107 P C -0.665 176.520 177.300 -0.192 0.000 1.670 107 P CA 0.243 63.156 63.100 -0.311 0.000 1.017 107 P CB -0.565 31.041 31.700 -0.157 0.000 1.945 108 S N -1.072 114.510 115.700 -0.197 0.000 3.549 108 S HA -0.233 4.237 4.470 -0.000 0.000 0.366 108 S C 1.367 175.847 174.600 -0.199 0.000 1.012 108 S CA 1.623 59.707 58.200 -0.194 0.000 1.141 108 S CB -1.578 61.502 63.200 -0.200 0.000 0.910 108 S HN 0.745 nan 8.310 nan 0.000 0.471 109 K N 0.009 120.313 120.400 -0.160 0.000 2.167 109 K HA 0.468 4.787 4.320 -0.000 0.000 0.214 109 K C 0.773 177.311 176.600 -0.102 0.000 1.024 109 K CA 1.161 57.374 56.287 -0.123 0.000 0.951 109 K CB -1.290 31.157 32.500 -0.088 0.000 0.907 109 K HN 0.922 nan 8.250 nan 0.000 0.459 110 N N 2.300 120.947 118.700 -0.089 0.000 2.317 110 N HA 0.430 5.170 4.740 -0.000 0.000 0.245 110 N C -1.893 173.566 175.510 -0.085 0.000 1.294 110 N CA -0.787 52.218 53.050 -0.074 0.000 0.924 110 N CB -0.281 38.171 38.487 -0.057 0.000 1.186 110 N HN 0.528 nan 8.380 nan 0.000 0.495 111 P HA 0.279 nan 4.420 nan 0.000 0.277 111 P C 0.302 177.554 177.300 -0.080 0.000 1.276 111 P CA -0.056 62.997 63.100 -0.077 0.000 0.788 111 P CB -0.092 31.570 31.700 -0.063 0.000 1.114 112 G N 0.040 108.790 108.800 -0.083 0.000 2.365 112 G HA2 0.342 4.302 3.960 -0.000 0.000 0.249 112 G HA3 0.342 4.302 3.960 -0.000 0.000 0.249 112 G C 0.155 175.019 174.900 -0.061 0.000 1.288 112 G CA -0.182 44.868 45.100 -0.083 0.000 0.887 112 G HN 0.593 nan 8.290 nan 0.000 0.524 113 T N 0.244 114.766 114.554 -0.053 0.000 2.762 113 T HA 0.605 4.955 4.350 -0.000 0.000 0.303 113 T C 0.663 175.358 174.700 -0.008 0.000 0.977 113 T CA -0.112 61.971 62.100 -0.029 0.000 0.961 113 T CB 1.202 70.059 68.868 -0.019 0.000 0.944 113 T HN 1.030 nan 8.240 nan 0.000 0.481 114 A N 3.425 126.237 122.820 -0.013 0.000 2.587 114 A HA 0.292 4.612 4.320 -0.000 0.000 0.233 114 A C 0.340 177.951 177.584 0.046 0.000 1.049 114 A CA 0.167 52.202 52.037 -0.004 0.000 0.754 114 A CB -0.205 18.777 19.000 -0.029 0.000 0.977 114 A HN 1.065 nan 8.150 nan 0.000 0.509 115 H N 3.767 122.795 119.070 -0.071 0.000 3.099 115 H HA 0.255 4.811 4.556 -0.000 0.000 0.342 115 H C -2.239 173.028 175.328 -0.101 0.000 1.054 115 H CA -1.068 54.944 56.048 -0.061 0.000 1.328 115 H CB 1.971 31.705 29.762 -0.047 0.000 1.876 115 H HN 0.438 nan 8.280 nan 0.000 0.495 116 P HA -0.155 nan 4.420 nan 0.000 0.217 116 P C 0.222 177.263 177.300 -0.433 0.000 1.148 116 P CA 1.466 64.401 63.100 -0.276 0.000 0.834 116 P CB 0.272 31.735 31.700 -0.395 0.000 0.783 117 Y N -1.460 119.064 120.300 0.375 0.000 2.641 117 Y HA 0.304 4.854 4.550 -0.000 0.000 0.248 117 Y C 0.336 176.209 175.900 -0.046 0.000 1.170 117 Y CA -1.034 57.150 58.100 0.140 0.000 1.201 117 Y CB -0.014 38.532 38.460 0.144 0.000 1.232 117 Y HN -0.115 nan 8.280 nan 0.000 0.537 118 D N 0.935 121.307 120.400 -0.048 0.000 2.316 118 D HA 0.449 5.089 4.640 -0.000 0.000 0.245 118 D C -0.429 175.820 176.300 -0.086 0.000 1.171 118 D CA 0.442 54.322 54.000 -0.200 0.000 0.856 118 D CB 0.699 41.318 40.800 -0.301 0.000 1.090 118 D HN -0.001 nan 8.370 nan 0.000 0.476 119 S N 1.317 116.984 115.700 -0.055 0.000 2.638 119 S HA 0.794 5.264 4.470 -0.000 0.000 0.274 119 S C 0.051 174.646 174.600 -0.008 0.000 1.157 119 S CA -0.868 57.315 58.200 -0.029 0.000 0.826 119 S CB 1.667 64.868 63.200 0.002 0.000 1.139 119 S HN 0.497 nan 8.310 nan 0.000 0.474 120 G N 0.141 108.936 108.800 -0.008 0.000 2.580 120 G HA2 0.485 4.445 3.960 -0.000 0.000 0.278 120 G HA3 0.485 4.445 3.960 -0.000 0.000 0.278 120 G C -1.009 173.934 174.900 0.071 0.000 1.212 120 G CA -0.077 45.042 45.100 0.033 0.000 0.939 120 G HN 0.629 nan 8.290 nan 0.000 0.513 121 H N 0.832 119.901 119.070 -0.002 0.000 2.658 121 H HA 0.226 4.782 4.556 -0.000 0.000 0.337 121 H C 1.070 176.357 175.328 -0.068 0.000 1.009 121 H CA -0.703 55.316 56.048 -0.048 0.000 1.231 121 H CB 1.781 31.530 29.762 -0.021 0.000 1.508 121 H HN 0.389 nan 8.280 nan 0.000 0.517 122 I N 4.004 124.408 120.570 -0.276 0.000 2.236 122 I HA -0.350 3.820 4.170 -0.000 0.000 0.249 122 I C 1.906 178.061 176.117 0.063 0.000 1.102 122 I CA 1.972 63.178 61.300 -0.156 0.000 1.365 122 I CB -0.054 37.750 38.000 -0.327 0.000 1.051 122 I HN 0.706 nan 8.210 nan 0.000 0.420 123 A N -0.252 122.740 122.820 0.287 0.000 2.066 123 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 123 A C 2.081 179.758 177.584 0.154 0.000 1.157 123 A CA 1.065 53.312 52.037 0.349 0.000 0.670 123 A CB -0.252 19.018 19.000 0.451 0.000 0.804 123 A HN 0.428 nan 8.150 nan 0.000 0.453 124 M N -0.951 118.739 119.600 0.150 0.000 2.357 124 M HA 0.005 4.485 4.480 -0.000 0.000 0.266 124 M C 2.007 178.250 176.300 -0.095 0.000 1.095 124 M CA 1.521 56.809 55.300 -0.019 0.000 1.156 124 M CB -1.937 30.687 32.600 0.039 0.000 1.365 124 M HN 0.308 nan 8.290 nan 0.000 0.447 125 T N 0.591 115.154 114.554 0.015 0.000 2.746 125 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 125 T C 1.692 176.273 174.700 -0.198 0.000 1.039 125 T CA 1.474 63.550 62.100 -0.040 0.000 1.142 125 T CB -0.461 68.458 68.868 0.084 0.000 0.866 125 T HN 0.345 nan 8.240 nan 0.000 0.444 126 Y N 3.071 123.239 120.300 -0.220 0.000 2.070 126 Y HA -0.211 4.339 4.550 -0.000 0.000 0.279 126 Y C 2.728 178.406 175.900 -0.371 0.000 1.134 126 Y CA 1.964 59.901 58.100 -0.272 0.000 1.113 126 Y CB -1.323 37.003 38.460 -0.224 0.000 0.981 126 Y HN 0.298 nan 8.280 nan 0.000 0.487 127 T N -1.857 112.098 114.554 -0.999 0.000 2.833 127 T HA -0.062 4.288 4.350 -0.000 0.000 0.269 127 T C 2.209 176.512 174.700 -0.662 0.000 1.054 127 T CA 1.186 62.605 62.100 -1.134 0.000 1.135 127 T CB -1.410 66.933 68.868 -0.875 0.000 0.869 127 T HN 0.456 nan 8.240 nan 0.000 0.466 128 G N 1.947 110.375 108.800 -0.619 0.000 2.453 128 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.215 128 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.215 128 G C 1.502 175.962 174.900 -0.733 0.000 1.201 128 G CA 0.767 45.410 45.100 -0.761 0.000 0.784 128 G HN 0.509 nan 8.290 nan 0.000 0.545 129 L N 0.541 121.336 121.223 -0.714 0.000 2.042 129 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 129 L C 3.115 179.826 176.870 -0.265 0.000 1.076 129 L CA 1.338 55.926 54.840 -0.420 0.000 0.749 129 L CB -0.494 41.415 42.059 -0.250 0.000 0.893 129 L HN 0.335 nan 8.230 nan 0.000 0.432 130 S N -0.916 114.602 115.700 -0.303 0.000 2.359 130 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 130 S C 2.186 176.729 174.600 -0.096 0.000 1.035 130 S CA 1.654 59.738 58.200 -0.193 0.000 1.018 130 S CB -0.314 62.634 63.200 -0.419 0.000 0.876 130 S HN 0.507 nan 8.310 nan 0.000 0.448 131 C N 1.097 120.315 119.300 -0.137 0.000 2.429 131 C HA 0.025 4.485 4.460 -0.000 0.000 0.277 131 C C 2.530 177.464 174.990 -0.093 0.000 1.262 131 C CA 0.647 59.620 59.018 -0.074 0.000 1.733 131 C CB -1.590 26.100 27.740 -0.083 0.000 2.010 131 C HN 0.584 nan 8.230 nan 0.000 0.483 132 L N 0.377 121.504 121.223 -0.161 0.000 2.012 132 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 132 L C 2.404 179.248 176.870 -0.044 0.000 1.073 132 L CA 1.697 56.461 54.840 -0.127 0.000 0.748 132 L CB -0.573 41.362 42.059 -0.207 0.000 0.891 132 L HN 0.370 nan 8.230 nan 0.000 0.431 133 I N -0.246 120.299 120.570 -0.042 0.000 2.226 133 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 133 I C 2.428 178.536 176.117 -0.015 0.000 1.100 133 I CA 1.480 62.771 61.300 -0.015 0.000 1.374 133 I CB -0.248 37.739 38.000 -0.021 0.000 1.057 133 I HN 0.194 nan 8.210 nan 0.000 0.413 134 I N 0.542 121.101 120.570 -0.020 0.000 2.286 134 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 134 I C 2.131 178.236 176.117 -0.020 0.000 1.115 134 I CA 1.460 62.747 61.300 -0.023 0.000 1.392 134 I CB -0.261 37.714 38.000 -0.042 0.000 1.065 134 I HN 0.228 nan 8.210 nan 0.000 0.418 135 L N 0.385 121.599 121.223 -0.015 0.000 2.610 135 L HA 0.105 4.445 4.340 -0.000 0.000 0.232 135 L C 1.637 178.519 176.870 0.019 0.000 1.149 135 L CA 0.671 55.512 54.840 0.002 0.000 0.872 135 L CB -0.393 41.673 42.059 0.012 0.000 0.992 135 L HN 0.537 nan 8.230 nan 0.000 0.447 136 G N -0.027 108.783 108.800 0.018 0.000 2.175 136 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 136 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 136 G C 0.147 175.080 174.900 0.054 0.000 0.982 136 G CA 0.262 45.380 45.100 0.029 0.000 0.641 136 G HN 0.448 nan 8.290 nan 0.000 0.527 137 D N 0.643 121.086 120.400 0.072 0.000 2.378 137 D HA 0.396 5.036 4.640 -0.000 0.000 0.238 137 D C 1.341 177.722 176.300 0.136 0.000 1.180 137 D CA 0.636 54.711 54.000 0.125 0.000 0.895 137 D CB 0.481 41.380 40.800 0.165 0.000 1.192 137 D HN 0.287 nan 8.370 nan 0.000 0.438 138 D N 1.413 121.921 120.400 0.180 0.000 2.368 138 D HA 0.058 4.698 4.640 -0.000 0.000 0.218 138 D C 0.665 177.160 176.300 0.325 0.000 1.112 138 D CA -0.265 53.872 54.000 0.227 0.000 0.834 138 D CB -0.040 40.886 40.800 0.209 0.000 0.953 138 D HN 0.313 nan 8.370 nan 0.000 0.505 139 L N 0.286 121.689 121.223 0.299 0.000 4.429 139 L HA -0.299 4.041 4.340 -0.000 0.000 0.422 139 L C 1.772 178.757 176.870 0.192 0.000 1.149 139 L CA 1.057 56.082 54.840 0.308 0.000 0.972 139 L CB -2.936 39.332 42.059 0.347 0.000 2.059 139 L HN 0.337 nan 8.230 nan 0.000 0.870 140 S N -1.184 114.599 115.700 0.138 0.000 2.419 140 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 140 S C 1.640 176.213 174.600 -0.046 0.000 1.016 140 S CA 1.225 59.429 58.200 0.006 0.000 0.974 140 S CB -0.232 62.971 63.200 0.005 0.000 0.786 140 S HN 0.661 nan 8.310 nan 0.000 0.492 141 R N 0.768 121.232 120.500 -0.059 0.000 2.320 141 R HA 0.317 4.657 4.340 -0.000 0.000 0.211 141 R C -0.623 175.682 176.300 0.008 0.000 0.931 141 R CA -0.076 55.886 56.100 -0.231 0.000 1.071 141 R CB 0.131 29.927 30.300 -0.840 0.000 1.025 141 R HN 0.255 nan 8.270 nan 0.000 0.495 142 V N 1.794 121.810 119.914 0.170 0.000 2.406 142 V HA 0.022 4.142 4.120 -0.000 0.000 0.272 142 V C 0.210 176.321 176.094 0.029 0.000 1.043 142 V CA -0.664 61.759 62.300 0.204 0.000 0.915 142 V CB 1.459 33.428 31.823 0.244 0.000 0.988 142 V HN 0.089 nan 8.190 nan 0.000 0.466 143 D N 4.760 125.155 120.400 -0.007 0.000 2.545 143 D HA 0.092 4.732 4.640 -0.000 0.000 0.227 143 D C 1.308 177.580 176.300 -0.047 0.000 1.150 143 D CA 0.022 53.988 54.000 -0.056 0.000 1.046 143 D CB 0.399 41.153 40.800 -0.076 0.000 1.098 143 D HN 0.519 nan 8.370 nan 0.000 0.502 144 K N 1.189 121.547 120.400 -0.070 0.000 2.077 144 K HA -0.210 4.110 4.320 -0.000 0.000 0.213 144 K C 1.542 178.102 176.600 -0.066 0.000 1.051 144 K CA 1.124 57.364 56.287 -0.077 0.000 0.929 144 K CB 0.209 32.614 32.500 -0.159 0.000 0.715 144 K HN 0.319 nan 8.250 nan 0.000 0.451 145 E N 0.335 120.490 120.200 -0.075 0.000 2.110 145 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 145 E C 2.065 178.638 176.600 -0.046 0.000 0.988 145 E CA 1.219 57.584 56.400 -0.059 0.000 0.804 145 E CB -0.219 29.444 29.700 -0.061 0.000 0.745 145 E HN 0.366 nan 8.360 nan 0.000 0.458 146 A N 0.812 123.602 122.820 -0.050 0.000 1.873 146 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 146 A C 2.660 180.223 177.584 -0.034 0.000 1.186 146 A CA 1.417 53.425 52.037 -0.047 0.000 0.616 146 A CB -0.953 18.009 19.000 -0.064 0.000 0.823 146 A HN 0.345 nan 8.150 nan 0.000 0.442 147 C N -0.627 118.660 119.300 -0.022 0.000 2.413 147 C HA -0.098 4.362 4.460 -0.000 0.000 0.276 147 C C 2.648 177.633 174.990 -0.008 0.000 1.236 147 C CA 1.108 60.128 59.018 0.004 0.000 1.735 147 C CB -1.564 26.203 27.740 0.046 0.000 2.031 147 C HN 0.624 nan 8.230 nan 0.000 0.474 148 L N 0.925 122.136 121.223 -0.020 0.000 2.083 148 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 148 L C 2.850 179.719 176.870 -0.000 0.000 1.083 148 L CA 1.503 56.332 54.840 -0.019 0.000 0.752 148 L CB -0.743 41.299 42.059 -0.030 0.000 0.899 148 L HN 0.359 nan 8.230 nan 0.000 0.433 149 A N 0.329 123.144 122.820 -0.009 0.000 1.898 149 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 149 A C 2.418 180.002 177.584 0.001 0.000 1.181 149 A CA 1.637 53.671 52.037 -0.006 0.000 0.620 149 A CB -1.170 17.819 19.000 -0.019 0.000 0.819 149 A HN 0.423 nan 8.150 nan 0.000 0.442 150 G N -0.414 108.383 108.800 -0.005 0.000 2.418 150 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 150 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 150 G C 1.587 176.500 174.900 0.021 0.000 1.158 150 G CA 0.907 46.005 45.100 -0.003 0.000 0.771 150 G HN 0.404 nan 8.290 nan 0.000 0.545 151 L N -0.141 121.101 121.223 0.032 0.000 1.989 151 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 151 L C 3.231 180.208 176.870 0.178 0.000 1.071 151 L CA 1.336 56.224 54.840 0.080 0.000 0.749 151 L CB -0.286 41.792 42.059 0.031 0.000 0.890 151 L HN 0.198 nan 8.230 nan 0.000 0.431 152 R N -0.536 120.036 120.500 0.121 0.000 2.103 152 R HA -0.226 4.114 4.340 -0.000 0.000 0.242 152 R C 2.187 178.513 176.300 0.043 0.000 1.142 152 R CA 1.496 57.656 56.100 0.098 0.000 0.960 152 R CB -0.512 29.818 30.300 0.050 0.000 0.858 152 R HN 0.469 nan 8.270 nan 0.000 0.439 153 A N 0.843 123.682 122.820 0.030 0.000 2.019 153 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 153 A C 2.056 179.636 177.584 -0.007 0.000 1.164 153 A CA 1.081 53.118 52.037 0.000 0.000 0.644 153 A CB -0.342 18.655 19.000 -0.005 0.000 0.805 153 A HN 0.206 nan 8.150 nan 0.000 0.449 154 L N -0.918 120.331 121.223 0.044 0.000 2.395 154 L HA -0.001 4.339 4.340 -0.000 0.000 0.218 154 L C 1.503 178.332 176.870 -0.067 0.000 1.130 154 L CA 0.107 54.981 54.840 0.056 0.000 0.826 154 L CB -0.303 41.857 42.059 0.168 0.000 0.941 154 L HN 0.515 nan 8.230 nan 0.000 0.451 155 Q N 1.290 120.914 119.800 -0.293 0.000 2.332 155 Q HA 0.296 4.636 4.340 -0.000 0.000 0.263 155 Q C -0.562 175.193 176.000 -0.409 0.000 0.979 155 Q CA -0.073 55.249 55.803 -0.802 0.000 0.885 155 Q CB 0.899 29.027 28.738 -1.016 0.000 1.218 155 Q HN 0.233 nan 8.270 nan 0.000 0.405 156 L N 2.269 123.258 121.223 -0.390 0.000 2.416 156 L HA 0.326 4.666 4.340 -0.000 0.000 0.263 156 L C 1.774 178.541 176.870 -0.173 0.000 1.065 156 L CA 0.008 54.722 54.840 -0.211 0.000 0.798 156 L CB 0.444 42.409 42.059 -0.155 0.000 1.267 156 L HN 0.893 nan 8.230 nan 0.000 0.467 157 E N 0.666 120.808 120.200 -0.097 0.000 2.118 157 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 157 E C 1.258 177.832 176.600 -0.042 0.000 0.992 157 E CA 1.631 57.994 56.400 -0.062 0.000 0.804 157 E CB -0.825 28.855 29.700 -0.032 0.000 0.741 157 E HN 0.867 nan 8.360 nan 0.000 0.458 158 D N -2.063 118.321 120.400 -0.026 0.000 2.363 158 D HA 0.240 4.880 4.640 -0.000 0.000 0.226 158 D C 1.492 177.831 176.300 0.065 0.000 1.020 158 D CA 1.129 55.162 54.000 0.055 0.000 0.892 158 D CB 0.012 40.898 40.800 0.144 0.000 0.900 158 D HN 0.829 nan 8.370 nan 0.000 0.531 159 G N -0.116 108.631 108.800 -0.089 0.000 2.258 159 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.233 159 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.233 159 G C 0.563 175.271 174.900 -0.319 0.000 1.006 159 G CA 0.429 45.455 45.100 -0.123 0.000 0.620 159 G HN 0.827 nan 8.290 nan 0.000 0.511 160 S N -0.124 115.240 115.700 -0.560 0.000 2.641 160 S HA 0.806 5.276 4.470 -0.000 0.000 0.261 160 S C -0.127 174.224 174.600 -0.415 0.000 1.257 160 S CA -0.227 57.571 58.200 -0.670 0.000 0.983 160 S CB 1.225 63.703 63.200 -1.204 0.000 0.990 160 S HN 0.575 nan 8.310 nan 0.000 0.572 161 F N -1.434 118.431 119.950 -0.141 0.000 2.611 161 F HA 0.605 5.132 4.527 -0.000 0.000 0.324 161 F C 0.299 176.162 175.800 0.104 0.000 1.061 161 F CA -1.012 56.982 58.000 -0.010 0.000 0.954 161 F CB 1.504 40.522 39.000 0.030 0.000 1.301 161 F HN 0.666 nan 8.300 nan 0.000 0.482 162 C N 0.429 119.851 119.300 0.203 0.000 2.407 162 C HA 0.701 5.161 4.460 -0.000 0.000 0.366 162 C C 1.435 176.240 174.990 -0.308 0.000 1.213 162 C CA -0.077 58.979 59.018 0.063 0.000 2.011 162 C CB 1.385 29.124 27.740 -0.002 0.000 2.306 162 C HN 0.970 nan 8.230 nan 0.000 0.527 163 A N 0.544 122.934 122.820 -0.718 0.000 1.984 163 A HA 0.363 4.683 4.320 -0.000 0.000 0.214 163 A C 0.610 177.767 177.584 -0.712 0.000 1.173 163 A CA 1.227 52.538 52.037 -1.211 0.000 0.673 163 A CB -0.182 17.792 19.000 -1.709 0.000 0.830 163 A HN 1.260 nan 8.150 nan 0.000 0.453 164 V N -5.551 114.139 119.914 -0.374 0.000 3.007 164 V HA 0.527 4.647 4.120 -0.000 0.000 0.311 164 V C -2.691 173.353 176.094 -0.082 0.000 1.120 164 V CA -1.886 60.307 62.300 -0.178 0.000 0.980 164 V CB 1.555 33.333 31.823 -0.074 0.000 1.033 164 V HN 0.045 nan 8.190 nan 0.000 0.429 165 P HA -0.041 nan 4.420 nan 0.000 0.218 165 P C 1.051 178.350 177.300 -0.000 0.000 1.149 165 P CA 1.251 64.338 63.100 -0.021 0.000 0.817 165 P CB 0.264 31.953 31.700 -0.018 0.000 0.785 166 E N -0.700 119.514 120.200 0.022 0.000 2.338 166 E HA 0.208 4.558 4.350 -0.000 0.000 0.197 166 E C 1.057 177.683 176.600 0.043 0.000 1.007 166 E CA 0.905 57.337 56.400 0.052 0.000 0.849 166 E CB -0.628 29.134 29.700 0.103 0.000 0.774 166 E HN 0.231 nan 8.360 nan 0.000 0.506 167 G N -0.594 108.220 108.800 0.022 0.000 2.640 167 G HA2 0.252 4.212 3.960 -0.000 0.000 0.686 167 G HA3 0.252 4.212 3.960 -0.000 0.000 0.686 167 G C -0.334 174.586 174.900 0.034 0.000 1.229 167 G CA -0.480 44.634 45.100 0.025 0.000 0.796 167 G HN 0.623 nan 8.290 nan 0.000 0.654 168 S N -0.494 115.234 115.700 0.046 0.000 2.669 168 S HA 0.743 5.213 4.470 -0.000 0.000 0.266 168 S C -0.457 174.216 174.600 0.121 0.000 1.149 168 S CA 0.103 58.353 58.200 0.084 0.000 0.842 168 S CB 1.431 64.672 63.200 0.068 0.000 1.160 168 S HN 2.032 nan 8.310 nan 0.000 0.487 169 E N 1.353 121.659 120.200 0.176 0.000 2.392 169 E HA 0.322 4.672 4.350 -0.000 0.000 0.256 169 E C -0.827 175.919 176.600 0.242 0.000 1.145 169 E CA -0.448 56.052 56.400 0.166 0.000 0.929 169 E CB 0.136 29.921 29.700 0.140 0.000 0.998 169 E HN 0.757 nan 8.360 nan 0.000 0.442 170 N N 0.590 119.383 118.700 0.155 0.000 2.249 170 N HA 0.395 5.134 4.740 -0.000 0.000 0.296 170 N C -1.379 174.157 175.510 0.044 0.000 1.051 170 N CA -0.528 52.617 53.050 0.159 0.000 0.815 170 N CB 2.136 40.670 38.487 0.079 0.000 1.487 170 N HN 0.625 nan 8.380 nan 0.000 0.475 171 D N -0.220 120.160 120.400 -0.035 0.000 2.792 171 D HA 0.113 4.753 4.640 -0.000 0.000 0.335 171 D C 0.595 176.875 176.300 -0.032 0.000 1.353 171 D CA -0.664 53.323 54.000 -0.022 0.000 0.839 171 D CB 0.442 41.195 40.800 -0.080 0.000 1.396 171 D HN 0.217 nan 8.370 nan 0.000 0.479 172 M N 0.051 119.714 119.600 0.104 0.000 2.195 172 M HA 0.030 4.510 4.480 -0.000 0.000 0.260 172 M C 1.810 178.122 176.300 0.020 0.000 1.066 172 M CA 1.777 57.154 55.300 0.129 0.000 1.089 172 M CB -0.381 32.284 32.600 0.107 0.000 1.377 172 M HN 0.458 nan 8.290 nan 0.000 0.411 173 R N -1.306 119.099 120.500 -0.158 0.000 2.096 173 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 173 R C 2.075 178.401 176.300 0.044 0.000 1.139 173 R CA 2.072 58.079 56.100 -0.155 0.000 0.952 173 R CB -0.698 29.336 30.300 -0.444 0.000 0.854 173 R HN 0.435 nan 8.270 nan 0.000 0.436 174 F N -0.363 119.636 119.950 0.082 0.000 2.456 174 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 174 F C 2.268 178.008 175.800 -0.099 0.000 1.104 174 F CA -0.122 57.886 58.000 0.013 0.000 1.435 174 F CB -0.006 39.022 39.000 0.047 0.000 1.078 174 F HN -0.169 nan 8.300 nan 0.000 0.546 175 V N -0.303 119.709 119.914 0.162 0.000 2.358 175 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 175 V C 2.046 178.141 176.094 0.002 0.000 1.047 175 V CA 1.809 64.172 62.300 0.105 0.000 1.035 175 V CB -0.764 31.193 31.823 0.223 0.000 0.658 175 V HN 0.385 nan 8.190 nan 0.000 0.452 176 Y N 0.328 120.602 120.300 -0.044 0.000 2.181 176 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 176 Y C 2.545 178.317 175.900 -0.213 0.000 1.146 176 Y CA 1.633 59.680 58.100 -0.089 0.000 1.164 176 Y CB -0.753 37.690 38.460 -0.028 0.000 0.982 176 Y HN 0.242 nan 8.280 nan 0.000 0.515 177 C N 0.394 119.523 119.300 -0.286 0.000 2.432 177 C HA -0.147 4.312 4.460 -0.000 0.000 0.277 177 C C 3.083 177.787 174.990 -0.476 0.000 1.249 177 C CA 1.265 60.008 59.018 -0.458 0.000 1.725 177 C CB -1.776 25.926 27.740 -0.063 0.000 2.028 177 C HN 0.738 nan 8.230 nan 0.000 0.477 178 A N 0.449 122.960 122.820 -0.514 0.000 1.883 178 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 178 A C 2.264 179.593 177.584 -0.426 0.000 1.186 178 A CA 2.431 54.082 52.037 -0.644 0.000 0.624 178 A CB -0.887 17.245 19.000 -1.447 0.000 0.822 178 A HN 0.566 nan 8.150 nan 0.000 0.444 179 S N -0.954 114.560 115.700 -0.310 0.000 2.370 179 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 179 S C 1.947 176.370 174.600 -0.295 0.000 1.033 179 S CA 1.454 59.588 58.200 -0.110 0.000 1.011 179 S CB -0.733 62.511 63.200 0.074 0.000 0.852 179 S HN 0.715 nan 8.310 nan 0.000 0.457 180 C N 1.256 120.258 119.300 -0.497 0.000 2.425 180 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 180 C C 2.438 177.291 174.990 -0.227 0.000 1.280 180 C CA 0.250 59.009 59.018 -0.432 0.000 1.744 180 C CB -1.366 25.879 27.740 -0.826 0.000 1.989 180 C HN 0.549 nan 8.230 nan 0.000 0.491 181 I N -0.014 120.394 120.570 -0.271 0.000 2.142 181 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 181 I C 2.611 178.563 176.117 -0.275 0.000 1.078 181 I CA 1.479 62.664 61.300 -0.191 0.000 1.343 181 I CB -0.594 37.297 38.000 -0.181 0.000 1.046 181 I HN 0.353 nan 8.210 nan 0.000 0.405 182 C N -0.121 118.888 119.300 -0.485 0.000 2.413 182 C HA -0.248 4.212 4.460 -0.000 0.000 0.276 182 C C 2.814 177.254 174.990 -0.917 0.000 1.248 182 C CA 0.879 59.405 59.018 -0.820 0.000 1.742 182 C CB -1.071 25.854 27.740 -1.358 0.000 2.017 182 C HN 0.510 nan 8.230 nan 0.000 0.481 183 Y N 0.901 120.687 120.300 -0.857 0.000 2.145 183 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 183 Y C 2.506 178.349 175.900 -0.094 0.000 1.145 183 Y CA 1.823 59.709 58.100 -0.357 0.000 1.148 183 Y CB -0.368 38.043 38.460 -0.081 0.000 0.981 183 Y HN 0.243 nan 8.280 nan 0.000 0.507 184 M N -0.626 119.034 119.600 0.101 0.000 2.175 184 M HA -0.190 4.290 4.480 -0.000 0.000 0.264 184 M C 1.746 178.172 176.300 0.210 0.000 1.063 184 M CA 1.420 56.823 55.300 0.172 0.000 1.119 184 M CB -0.247 32.427 32.600 0.122 0.000 1.377 184 M HN 0.257 nan 8.290 nan 0.000 0.415 185 L N -0.047 121.206 121.223 0.050 0.000 2.599 185 L HA 0.003 4.343 4.340 -0.000 0.000 0.230 185 L C 0.471 177.348 176.870 0.012 0.000 1.141 185 L CA -0.135 54.776 54.840 0.119 0.000 0.877 185 L CB -0.836 41.210 42.059 -0.021 0.000 1.009 185 L HN 0.440 nan 8.230 nan 0.000 0.447 186 N N 1.979 120.517 118.700 -0.270 0.000 2.714 186 N HA -0.269 4.471 4.740 -0.000 0.000 0.252 186 N C -0.456 174.908 175.510 -0.243 0.000 1.014 186 N CA 0.444 53.202 53.050 -0.486 0.000 0.735 186 N CB -0.910 36.952 38.487 -1.042 0.000 0.924 186 N HN 0.440 nan 8.380 nan 0.000 0.540 187 N N -0.058 118.467 118.700 -0.292 0.000 2.572 187 N HA 0.162 4.902 4.740 -0.000 0.000 0.287 187 N C -0.780 174.587 175.510 -0.239 0.000 1.136 187 N CA -0.509 52.453 53.050 -0.147 0.000 0.900 187 N CB 0.084 38.516 38.487 -0.091 0.000 1.484 187 N HN 0.278 nan 8.380 nan 0.000 0.526 188 W N 1.981 123.280 121.300 -0.002 0.000 3.400 188 W HA 0.146 4.806 4.660 -0.000 0.000 0.347 188 W C 1.873 178.408 176.519 0.027 0.000 1.218 188 W CA -0.162 57.194 57.345 0.019 0.000 1.837 188 W CB 0.116 29.592 29.460 0.026 0.000 1.067 188 W HN 0.630 nan 8.180 nan 0.000 0.701 189 S N -1.331 114.452 115.700 0.139 0.000 2.555 189 S HA -0.002 4.468 4.470 -0.000 0.000 0.230 189 S C 1.959 176.611 174.600 0.087 0.000 0.978 189 S CA 0.860 59.121 58.200 0.102 0.000 0.934 189 S CB -0.411 62.821 63.200 0.053 0.000 0.766 189 S HN 0.265 nan 8.310 nan 0.000 0.533 190 G N 1.385 110.225 108.800 0.067 0.000 2.598 190 G HA2 0.293 4.253 3.960 -0.000 0.000 0.215 190 G HA3 0.293 4.253 3.960 -0.000 0.000 0.215 190 G C 0.392 175.394 174.900 0.170 0.000 1.131 190 G CA 0.623 45.761 45.100 0.064 0.000 0.785 190 G HN 0.751 nan 8.290 nan 0.000 0.539 191 M N -2.351 117.386 119.600 0.230 0.000 2.644 191 M HA 0.480 4.960 4.480 -0.000 0.000 0.273 191 M C -2.110 174.324 176.300 0.223 0.000 1.253 191 M CA -1.037 54.453 55.300 0.317 0.000 0.852 191 M CB 2.149 35.061 32.600 0.520 0.000 1.708 191 M HN -0.188 nan 8.290 nan 0.000 0.471 192 D N 2.171 122.663 120.400 0.154 0.000 2.500 192 D HA 0.235 4.875 4.640 -0.000 0.000 0.219 192 D C 0.598 176.962 176.300 0.107 0.000 1.137 192 D CA -0.171 53.882 54.000 0.089 0.000 0.946 192 D CB 0.959 41.772 40.800 0.022 0.000 1.022 192 D HN 0.878 nan 8.370 nan 0.000 0.518 193 M N 3.418 123.092 119.600 0.123 0.000 2.144 193 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 193 M C 1.864 178.184 176.300 0.033 0.000 1.067 193 M CA 1.523 56.874 55.300 0.086 0.000 1.095 193 M CB 0.146 32.747 32.600 0.001 0.000 1.365 193 M HN 0.228 nan 8.290 nan 0.000 0.406 194 K N 0.161 120.570 120.400 0.015 0.000 2.026 194 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 194 K C 1.808 178.415 176.600 0.011 0.000 1.048 194 K CA 1.629 57.914 56.287 -0.004 0.000 0.929 194 K CB -0.015 32.480 32.500 -0.008 0.000 0.713 194 K HN 0.388 nan 8.250 nan 0.000 0.439 195 K N -0.102 120.311 120.400 0.022 0.000 2.097 195 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 195 K C 2.145 178.787 176.600 0.070 0.000 1.050 195 K CA 1.045 57.348 56.287 0.027 0.000 0.938 195 K CB -0.078 32.417 32.500 -0.008 0.000 0.718 195 K HN 0.177 nan 8.250 nan 0.000 0.442 196 A N 1.665 124.542 122.820 0.096 0.000 1.877 196 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 196 A C 2.108 179.788 177.584 0.160 0.000 1.186 196 A CA 1.239 53.381 52.037 0.175 0.000 0.620 196 A CB -0.582 18.570 19.000 0.254 0.000 0.822 196 A HN 0.161 nan 8.150 nan 0.000 0.443 197 I N -0.465 120.149 120.570 0.073 0.000 2.286 197 I HA -0.233 3.936 4.170 -0.000 0.000 0.248 197 I C 2.849 178.960 176.117 -0.010 0.000 1.115 197 I CA 1.519 62.818 61.300 -0.001 0.000 1.392 197 I CB -0.256 37.706 38.000 -0.064 0.000 1.065 197 I HN 0.452 nan 8.210 nan 0.000 0.418 198 S N 0.235 115.947 115.700 0.020 0.000 2.356 198 S HA -0.278 4.192 4.470 -0.000 0.000 0.223 198 S C 2.189 176.814 174.600 0.043 0.000 1.032 198 S CA 1.392 59.599 58.200 0.012 0.000 1.005 198 S CB -0.466 62.750 63.200 0.026 0.000 0.867 198 S HN 0.493 nan 8.310 nan 0.000 0.449 199 Y N 1.801 122.099 120.300 -0.003 0.000 2.145 199 Y HA -0.071 4.479 4.550 -0.000 0.000 0.286 199 Y C 1.975 177.887 175.900 0.020 0.000 1.145 199 Y CA 1.904 60.012 58.100 0.013 0.000 1.148 199 Y CB -0.413 38.067 38.460 0.034 0.000 0.981 199 Y HN 0.304 nan 8.280 nan 0.000 0.507 200 I N -0.233 120.410 120.570 0.121 0.000 2.208 200 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 200 I C 2.577 178.703 176.117 0.014 0.000 1.097 200 I CA 1.492 62.832 61.300 0.067 0.000 1.363 200 I CB -0.452 37.609 38.000 0.101 0.000 1.051 200 I HN 0.189 nan 8.210 nan 0.000 0.413 201 R N 0.670 121.147 120.500 -0.039 0.000 2.070 201 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 201 R C 2.386 178.681 176.300 -0.008 0.000 1.137 201 R CA 1.348 57.443 56.100 -0.009 0.000 0.945 201 R CB -0.317 29.922 30.300 -0.101 0.000 0.845 201 R HN 0.344 nan 8.270 nan 0.000 0.430 202 R N 0.471 120.914 120.500 -0.095 0.000 2.241 202 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 202 R C 2.140 178.328 176.300 -0.186 0.000 1.101 202 R CA 1.425 57.447 56.100 -0.131 0.000 0.995 202 R CB -0.126 30.078 30.300 -0.159 0.000 0.870 202 R HN 0.269 nan 8.270 nan 0.000 0.463 203 S N -0.123 115.438 115.700 -0.233 0.000 2.558 203 S HA -0.003 4.467 4.470 -0.000 0.000 0.217 203 S C 0.921 175.420 174.600 -0.169 0.000 0.975 203 S CA -0.256 57.800 58.200 -0.241 0.000 0.912 203 S CB -0.018 63.011 63.200 -0.283 0.000 0.776 203 S HN 0.197 nan 8.310 nan 0.000 0.526 204 M N 3.077 122.610 119.600 -0.112 0.000 2.246 204 M HA 0.239 4.719 4.480 -0.000 0.000 0.350 204 M C 0.331 176.533 176.300 -0.164 0.000 1.406 204 M CA 0.003 55.212 55.300 -0.151 0.000 1.089 204 M CB 0.793 33.349 32.600 -0.074 0.000 1.782 204 M HN 0.312 nan 8.290 nan 0.000 0.457 205 S N 3.441 118.983 115.700 -0.263 0.000 2.681 205 S HA 0.210 4.680 4.470 -0.000 0.000 0.270 205 S C 0.723 175.181 174.600 -0.237 0.000 1.209 205 S CA -0.455 57.585 58.200 -0.267 0.000 0.988 205 S CB 0.509 63.440 63.200 -0.448 0.000 1.006 205 S HN 0.748 nan 8.310 nan 0.000 0.558 206 Y N 0.683 120.944 120.300 -0.065 0.000 2.421 206 Y HA 0.059 4.609 4.550 -0.000 0.000 0.292 206 Y C 1.487 177.374 175.900 -0.021 0.000 1.136 206 Y CA 1.270 59.349 58.100 -0.035 0.000 1.255 206 Y CB -0.768 37.682 38.460 -0.017 0.000 0.991 206 Y HN 0.635 nan 8.280 nan 0.000 0.552 207 D N -1.037 118.925 120.400 -0.730 0.000 2.328 207 D HA -0.050 4.590 4.640 -0.000 0.000 0.226 207 D C 0.153 176.347 176.300 -0.177 0.000 1.066 207 D CA 0.433 54.233 54.000 -0.333 0.000 0.861 207 D CB -0.668 39.931 40.800 -0.336 0.000 0.912 207 D HN 0.428 nan 8.370 nan 0.000 0.521 208 N N -1.077 117.449 118.700 -0.289 0.000 2.965 208 N HA -0.101 4.639 4.740 -0.000 0.000 0.232 208 N C 0.672 175.864 175.510 -0.531 0.000 0.913 208 N CA 1.210 54.087 53.050 -0.288 0.000 0.981 208 N CB -1.605 36.817 38.487 -0.108 0.000 1.077 208 N HN 0.500 nan 8.380 nan 0.000 0.589 209 G N -0.156 108.021 108.800 -1.038 0.000 2.557 209 G HA2 0.609 4.569 3.960 -0.000 0.000 0.292 209 G HA3 0.609 4.569 3.960 -0.000 0.000 0.292 209 G C -0.309 174.061 174.900 -0.882 0.000 1.237 209 G CA -0.380 43.757 45.100 -1.606 0.000 0.978 209 G HN 0.038 nan 8.290 nan 0.000 0.498 210 L N 0.356 121.145 121.223 -0.724 0.000 2.307 210 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 210 L C 0.767 177.449 176.870 -0.313 0.000 1.023 210 L CA -0.549 54.058 54.840 -0.388 0.000 0.810 210 L CB 1.208 43.127 42.059 -0.233 0.000 1.231 210 L HN 0.707 nan 8.230 nan 0.000 0.423 211 A N 2.158 124.841 122.820 -0.227 0.000 2.263 211 A HA 0.503 4.823 4.320 -0.000 0.000 0.318 211 A C 0.778 178.300 177.584 -0.104 0.000 1.111 211 A CA -0.356 51.591 52.037 -0.150 0.000 0.901 211 A CB 0.604 19.523 19.000 -0.134 0.000 1.280 211 A HN 0.698 nan 8.150 nan 0.000 0.503 212 Q N -0.583 119.168 119.800 -0.081 0.000 2.226 212 Q HA 0.070 4.410 4.340 -0.000 0.000 0.204 212 Q C 0.755 176.778 176.000 0.039 0.000 0.975 212 Q CA 1.406 57.184 55.803 -0.042 0.000 0.866 212 Q CB -0.116 28.576 28.738 -0.076 0.000 0.915 212 Q HN 0.911 nan 8.270 nan 0.000 0.440 213 G N -1.486 107.286 108.800 -0.046 0.000 2.576 213 G HA2 0.518 4.478 3.960 -0.000 0.000 0.290 213 G HA3 0.518 4.478 3.960 -0.000 0.000 0.290 213 G C -1.533 173.267 174.900 -0.167 0.000 1.442 213 G CA -0.399 44.630 45.100 -0.118 0.000 0.792 213 G HN 0.143 nan 8.290 nan 0.000 0.491 214 A N -0.763 121.923 122.820 -0.223 0.000 2.565 214 A HA 0.510 4.830 4.320 -0.000 0.000 0.237 214 A C 1.811 179.356 177.584 -0.064 0.000 1.053 214 A CA 1.863 53.814 52.037 -0.143 0.000 0.755 214 A CB -0.346 18.578 19.000 -0.125 0.000 0.980 214 A HN 2.860 nan 8.150 nan 0.000 0.506 215 G N 0.810 109.585 108.800 -0.042 0.000 2.304 215 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.252 215 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.252 215 G C 0.247 175.152 174.900 0.008 0.000 1.014 215 G CA 0.434 45.533 45.100 -0.001 0.000 0.619 215 G HN 0.794 nan 8.290 nan 0.000 0.525 216 L N 1.345 122.557 121.223 -0.018 0.000 2.476 216 L HA 0.439 4.779 4.340 -0.000 0.000 0.255 216 L C 1.089 177.948 176.870 -0.019 0.000 1.218 216 L CA -0.388 54.446 54.840 -0.011 0.000 0.819 216 L CB 0.483 42.527 42.059 -0.025 0.000 1.119 216 L HN 0.503 nan 8.230 nan 0.000 0.485 217 E N 0.417 120.617 120.200 0.002 0.000 2.366 217 E HA 0.102 4.452 4.350 -0.000 0.000 0.266 217 E C -0.255 176.323 176.600 -0.037 0.000 1.015 217 E CA -0.425 55.977 56.400 0.002 0.000 0.906 217 E CB 0.666 30.395 29.700 0.049 0.000 0.979 217 E HN 0.630 nan 8.360 nan 0.000 0.443 218 S N 4.537 120.155 115.700 -0.138 0.000 2.563 218 S HA -0.006 4.464 4.470 -0.000 0.000 0.284 218 S C -0.179 174.397 174.600 -0.040 0.000 1.331 218 S CA -0.353 57.678 58.200 -0.281 0.000 1.047 218 S CB 0.784 63.566 63.200 -0.697 0.000 0.859 218 S HN 0.676 nan 8.310 nan 0.000 0.514 219 H N 0.707 119.665 119.070 -0.186 0.000 2.996 219 H HA 0.365 4.921 4.556 -0.000 0.000 0.368 219 H C 1.110 176.514 175.328 0.127 0.000 1.185 219 H CA 0.005 56.079 56.048 0.043 0.000 1.160 219 H CB 1.560 31.307 29.762 -0.025 0.000 1.820 219 H HN 0.720 nan 8.280 nan 0.000 0.547 220 G N 1.864 110.703 108.800 0.066 0.000 2.442 220 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 220 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 220 G C 1.448 176.533 174.900 0.308 0.000 1.141 220 G CA 0.854 46.123 45.100 0.281 0.000 0.763 220 G HN 0.657 nan 8.290 nan 0.000 0.554 221 G N 0.945 109.996 108.800 0.419 0.000 2.404 221 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 221 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 221 G C 2.228 177.085 174.900 -0.071 0.000 1.174 221 G CA 1.839 46.865 45.100 -0.124 0.000 0.780 221 G HN 0.655 nan 8.290 nan 0.000 0.537 222 S N -0.025 115.695 115.700 0.032 0.000 2.406 222 S HA -0.074 4.395 4.470 -0.000 0.000 0.228 222 S C 2.214 176.799 174.600 -0.025 0.000 1.020 222 S CA 1.809 59.985 58.200 -0.040 0.000 0.965 222 S CB -0.601 62.559 63.200 -0.067 0.000 0.798 222 S HN 0.254 nan 8.310 nan 0.000 0.488 223 T N 2.016 116.568 114.554 -0.003 0.000 2.777 223 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 223 T C 1.261 175.971 174.700 0.016 0.000 1.040 223 T CA 1.383 63.458 62.100 -0.042 0.000 1.141 223 T CB -0.533 68.309 68.868 -0.042 0.000 0.868 223 T HN 0.502 nan 8.240 nan 0.000 0.444 224 F N 1.534 121.472 119.950 -0.020 0.000 2.075 224 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 224 F C 2.427 178.171 175.800 -0.093 0.000 1.113 224 F CA 0.722 58.702 58.000 -0.033 0.000 1.218 224 F CB -0.910 38.117 39.000 0.045 0.000 0.984 224 F HN 0.147 nan 8.300 nan 0.000 0.472 225 C N 1.057 120.203 119.300 -0.257 0.000 2.413 225 C HA -0.123 4.337 4.460 -0.000 0.000 0.276 225 C C 3.098 178.002 174.990 -0.145 0.000 1.248 225 C CA 1.311 60.139 59.018 -0.318 0.000 1.742 225 C CB -1.985 25.721 27.740 -0.058 0.000 2.017 225 C HN 0.755 nan 8.230 nan 0.000 0.481 226 G N 0.522 109.280 108.800 -0.070 0.000 2.414 226 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 226 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 226 G C 1.374 176.281 174.900 0.011 0.000 1.188 226 G CA 0.724 45.837 45.100 0.020 0.000 0.783 226 G HN 0.360 nan 8.290 nan 0.000 0.537 227 I N 2.027 122.569 120.570 -0.046 0.000 2.226 227 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 227 I C 3.255 179.321 176.117 -0.085 0.000 1.100 227 I CA 1.193 62.481 61.300 -0.021 0.000 1.374 227 I CB -1.357 36.620 38.000 -0.039 0.000 1.057 227 I HN 0.258 nan 8.210 nan 0.000 0.413 228 A N 0.295 122.943 122.820 -0.288 0.000 1.902 228 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 228 A C 2.603 180.191 177.584 0.006 0.000 1.181 228 A CA 2.041 53.927 52.037 -0.252 0.000 0.623 228 A CB -0.759 17.786 19.000 -0.759 0.000 0.818 228 A HN 0.408 nan 8.150 nan 0.000 0.443 229 S N -0.102 115.638 115.700 0.066 0.000 2.359 229 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 229 S C 1.840 176.497 174.600 0.096 0.000 1.035 229 S CA 1.517 59.802 58.200 0.141 0.000 1.018 229 S CB -0.471 62.824 63.200 0.158 0.000 0.876 229 S HN 0.516 nan 8.310 nan 0.000 0.448 230 L N 0.571 121.828 121.223 0.055 0.000 2.046 230 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 230 L C 2.587 179.469 176.870 0.020 0.000 1.077 230 L CA 0.908 55.760 54.840 0.020 0.000 0.747 230 L CB -0.730 41.349 42.059 0.034 0.000 0.896 230 L HN 0.421 nan 8.230 nan 0.000 0.432 231 C N -0.554 118.770 119.300 0.041 0.000 2.425 231 C HA -0.140 4.319 4.460 -0.000 0.000 0.277 231 C C 2.654 177.692 174.990 0.080 0.000 1.280 231 C CA 0.178 59.228 59.018 0.052 0.000 1.744 231 C CB -0.716 27.052 27.740 0.048 0.000 1.989 231 C HN 0.395 nan 8.230 nan 0.000 0.491 232 L N 0.128 121.408 121.223 0.095 0.000 2.131 232 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 232 L C 2.305 179.372 176.870 0.328 0.000 1.092 232 L CA 1.797 56.738 54.840 0.168 0.000 0.759 232 L CB -0.669 41.496 42.059 0.175 0.000 0.903 232 L HN 0.359 nan 8.230 nan 0.000 0.435 233 M N -1.547 118.067 119.600 0.022 0.000 2.558 233 M HA 0.188 4.668 4.480 -0.000 0.000 0.255 233 M C 1.158 177.329 176.300 -0.215 0.000 1.113 233 M CA 0.700 55.746 55.300 -0.423 0.000 1.097 233 M CB -0.130 32.167 32.600 -0.505 0.000 1.426 233 M HN 0.321 nan 8.290 nan 0.000 0.488 234 G N 2.147 110.925 108.800 -0.037 0.000 2.298 234 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.287 234 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.287 234 G C 0.269 175.139 174.900 -0.049 0.000 1.075 234 G CA 0.287 45.383 45.100 -0.006 0.000 0.960 234 G HN 0.547 nan 8.290 nan 0.000 0.502 235 K N -0.741 119.623 120.400 -0.059 0.000 2.589 235 K HA 0.326 4.646 4.320 -0.000 0.000 0.198 235 K C 2.010 178.581 176.600 -0.049 0.000 1.114 235 K CA -0.490 55.753 56.287 -0.072 0.000 1.070 235 K CB 0.317 32.744 32.500 -0.122 0.000 0.860 235 K HN 0.322 nan 8.250 nan 0.000 0.536 236 L N 1.605 122.828 121.223 0.001 0.000 1.971 236 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 236 L C 1.836 178.745 176.870 0.065 0.000 1.072 236 L CA 1.891 56.766 54.840 0.058 0.000 0.758 236 L CB -0.005 42.105 42.059 0.086 0.000 0.889 236 L HN 0.335 nan 8.230 nan 0.000 0.433 237 E N -0.373 119.856 120.200 0.049 0.000 2.118 237 E HA -0.312 4.038 4.350 -0.000 0.000 0.195 237 E C 1.884 178.495 176.600 0.019 0.000 0.992 237 E CA 1.534 57.963 56.400 0.048 0.000 0.804 237 E CB -0.192 29.529 29.700 0.036 0.000 0.741 237 E HN 0.626 nan 8.360 nan 0.000 0.458 238 E N 0.794 120.983 120.200 -0.018 0.000 2.152 238 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 238 E C 2.019 178.564 176.600 -0.092 0.000 0.983 238 E CA 0.630 57.002 56.400 -0.046 0.000 0.818 238 E CB 0.356 30.021 29.700 -0.059 0.000 0.758 238 E HN 0.016 nan 8.360 nan 0.000 0.467 239 V N 0.302 120.122 119.914 -0.158 0.000 2.446 239 V HA 0.020 4.140 4.120 -0.000 0.000 0.244 239 V C 0.663 176.501 176.094 -0.427 0.000 1.039 239 V CA 0.941 63.033 62.300 -0.346 0.000 1.045 239 V CB -0.147 31.358 31.823 -0.530 0.000 0.681 239 V HN 0.105 nan 8.190 nan 0.000 0.459 240 F N 0.398 120.339 119.950 -0.014 0.000 2.469 240 F HA 0.489 5.016 4.527 -0.000 0.000 0.332 240 F C 0.862 176.659 175.800 -0.005 0.000 1.103 240 F CA -0.725 57.267 58.000 -0.013 0.000 0.979 240 F CB 1.570 40.561 39.000 -0.014 0.000 1.137 240 F HN -0.023 nan 8.300 nan 0.000 0.463 241 S N 0.943 116.767 115.700 0.207 0.000 2.608 241 S HA 0.066 4.536 4.470 -0.000 0.000 0.261 241 S C 1.110 175.771 174.600 0.102 0.000 1.314 241 S CA -0.413 57.854 58.200 0.113 0.000 0.992 241 S CB 1.164 64.413 63.200 0.082 0.000 0.935 241 S HN 0.875 nan 8.310 nan 0.000 0.564 242 E N 0.731 120.971 120.200 0.067 0.000 2.110 242 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 242 E C 1.930 178.555 176.600 0.041 0.000 0.988 242 E CA 1.271 57.702 56.400 0.053 0.000 0.804 242 E CB -0.186 29.539 29.700 0.040 0.000 0.745 242 E HN 0.761 nan 8.360 nan 0.000 0.458 243 K N 0.408 120.831 120.400 0.038 0.000 2.097 243 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 243 K C 1.993 178.602 176.600 0.016 0.000 1.049 243 K CA 1.614 57.917 56.287 0.026 0.000 0.933 243 K CB 0.083 32.599 32.500 0.026 0.000 0.717 243 K HN 0.147 nan 8.250 nan 0.000 0.442 244 E N 0.431 120.649 120.200 0.029 0.000 2.047 244 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 244 E C 2.035 178.576 176.600 -0.099 0.000 0.987 244 E CA 1.143 57.534 56.400 -0.015 0.000 0.799 244 E CB -0.033 29.720 29.700 0.089 0.000 0.752 244 E HN 0.271 nan 8.360 nan 0.000 0.449 245 L N 0.971 122.173 121.223 -0.035 0.000 2.083 245 L HA -0.210 4.129 4.340 -0.000 0.000 0.209 245 L C 1.963 178.817 176.870 -0.026 0.000 1.083 245 L CA 1.170 55.981 54.840 -0.048 0.000 0.752 245 L CB -0.467 41.612 42.059 0.034 0.000 0.899 245 L HN 0.191 nan 8.230 nan 0.000 0.433 246 N N -0.362 118.337 118.700 -0.002 0.000 2.166 246 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 246 N C 1.916 177.430 175.510 0.008 0.000 1.019 246 N CA 0.825 53.882 53.050 0.011 0.000 0.856 246 N CB -0.014 38.481 38.487 0.013 0.000 0.993 246 N HN 0.282 nan 8.380 nan 0.000 0.426 247 R N 0.664 121.156 120.500 -0.013 0.000 2.075 247 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 247 R C 2.120 178.423 176.300 0.005 0.000 1.126 247 R CA 0.871 56.968 56.100 -0.005 0.000 0.963 247 R CB -0.252 30.031 30.300 -0.029 0.000 0.858 247 R HN 0.267 nan 8.270 nan 0.000 0.435 248 I N 1.079 121.608 120.570 -0.069 0.000 2.179 248 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 248 I C 2.100 178.263 176.117 0.077 0.000 1.088 248 I CA 1.447 62.705 61.300 -0.069 0.000 1.357 248 I CB -0.245 37.610 38.000 -0.241 0.000 1.051 248 I HN 0.117 nan 8.210 nan 0.000 0.409 249 K N 0.402 120.835 120.400 0.054 0.000 2.063 249 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 249 K C 2.249 178.918 176.600 0.116 0.000 1.048 249 K CA 1.515 57.860 56.287 0.097 0.000 0.928 249 K CB -0.249 32.300 32.500 0.081 0.000 0.713 249 K HN 0.066 nan 8.250 nan 0.000 0.442 250 R N 0.603 121.160 120.500 0.094 0.000 2.083 250 R HA -0.191 4.148 4.340 -0.000 0.000 0.237 250 R C 1.849 178.210 176.300 0.101 0.000 1.137 250 R CA 1.760 57.907 56.100 0.078 0.000 0.951 250 R CB -0.876 29.460 30.300 0.060 0.000 0.851 250 R HN 0.407 nan 8.270 nan 0.000 0.434 251 W N -0.149 121.135 121.300 -0.026 0.000 2.358 251 W HA -0.226 4.434 4.660 -0.000 0.000 0.303 251 W C 2.034 178.558 176.519 0.008 0.000 1.208 251 W CA 1.761 59.088 57.345 -0.029 0.000 1.274 251 W CB -0.525 28.892 29.460 -0.071 0.000 1.138 251 W HN 0.170 nan 8.180 nan 0.000 0.515 252 C N -0.300 119.187 119.300 0.313 0.000 2.462 252 C HA -0.180 4.280 4.460 -0.000 0.000 0.278 252 C C 2.674 177.712 174.990 0.080 0.000 1.253 252 C CA 1.168 60.316 59.018 0.217 0.000 1.713 252 C CB -1.505 26.402 27.740 0.278 0.000 2.049 252 C HN 0.440 nan 8.230 nan 0.000 0.477 253 I N 0.558 121.186 120.570 0.097 0.000 2.614 253 I HA -0.157 4.013 4.170 -0.000 0.000 0.258 253 I C 2.018 178.119 176.117 -0.026 0.000 1.189 253 I CA 1.156 62.511 61.300 0.092 0.000 1.462 253 I CB -0.073 37.985 38.000 0.096 0.000 1.092 253 I HN 0.275 nan 8.210 nan 0.000 0.442 254 M N -0.198 119.332 119.600 -0.117 0.000 2.619 254 M HA -0.025 4.455 4.480 -0.000 0.000 0.251 254 M C 1.710 177.856 176.300 -0.257 0.000 1.106 254 M CA 0.878 56.064 55.300 -0.190 0.000 1.086 254 M CB -0.867 31.601 32.600 -0.220 0.000 1.465 254 M HN 0.175 nan 8.290 nan 0.000 0.506 255 R N 0.258 120.613 120.500 -0.241 0.000 2.236 255 R HA 0.034 4.374 4.340 -0.000 0.000 0.208 255 R C 0.888 176.922 176.300 -0.443 0.000 1.036 255 R CA 0.180 56.151 56.100 -0.215 0.000 1.001 255 R CB -0.526 29.766 30.300 -0.013 0.000 0.896 255 R HN 0.535 nan 8.270 nan 0.000 0.464 256 Q N 1.164 120.674 119.800 -0.484 0.000 2.293 256 Q HA -0.008 4.332 4.340 -0.000 0.000 0.263 256 Q C 0.222 175.862 176.000 -0.600 0.000 1.002 256 Q CA 0.019 55.297 55.803 -0.875 0.000 0.910 256 Q CB 0.904 29.105 28.738 -0.895 0.000 1.185 256 Q HN -0.027 nan 8.270 nan 0.000 0.401 257 Q N 2.701 122.141 119.800 -0.599 0.000 2.462 257 Q HA 0.100 4.440 4.340 -0.000 0.000 0.224 257 Q C 0.278 176.092 176.000 -0.310 0.000 0.911 257 Q CA 1.520 57.070 55.803 -0.422 0.000 0.925 257 Q CB 0.546 29.024 28.738 -0.432 0.000 1.063 257 Q HN 0.881 nan 8.270 nan 0.000 0.572 258 N N -1.290 117.209 118.700 -0.334 0.000 2.539 258 N HA 0.068 4.808 4.740 -0.000 0.000 0.326 258 N C 0.811 176.197 175.510 -0.206 0.000 0.622 258 N CA 0.405 53.342 53.050 -0.188 0.000 1.237 258 N CB -0.192 38.244 38.487 -0.085 0.000 1.806 258 N HN 0.093 nan 8.380 nan 0.000 1.552 259 G N -0.978 107.637 108.800 -0.308 0.000 2.641 259 G HA2 0.564 4.524 3.960 -0.000 0.000 0.239 259 G HA3 0.564 4.524 3.960 -0.000 0.000 0.239 259 G C -1.443 173.253 174.900 -0.340 0.000 1.402 259 G CA -0.321 44.652 45.100 -0.211 0.000 1.046 259 G HN 0.130 nan 8.290 nan 0.000 0.565 260 Y N -0.608 119.625 120.300 -0.112 0.000 2.485 260 Y HA 0.450 5.000 4.550 -0.000 0.000 0.345 260 Y C 0.616 176.525 175.900 0.014 0.000 0.998 260 Y CA -0.839 57.224 58.100 -0.061 0.000 1.059 260 Y CB 1.769 40.278 38.460 0.080 0.000 1.234 260 Y HN 0.715 nan 8.280 nan 0.000 0.461 261 H N -1.483 117.561 119.070 -0.042 0.000 2.595 261 H HA 0.622 5.177 4.556 -0.000 0.000 0.346 261 H C 0.434 175.412 175.328 -0.584 0.000 1.181 261 H CA -0.924 54.989 56.048 -0.226 0.000 1.242 261 H CB 2.004 31.643 29.762 -0.205 0.000 1.652 261 H HN 0.820 nan 8.280 nan 0.000 0.548 262 G N 0.277 108.463 108.800 -1.022 0.000 2.777 262 G HA2 0.117 4.077 3.960 -0.000 0.000 0.211 262 G HA3 0.117 4.077 3.960 -0.000 0.000 0.211 262 G C 0.385 174.809 174.900 -0.794 0.000 1.149 262 G CA -0.222 44.054 45.100 -1.373 0.000 0.785 262 G HN 0.550 nan 8.290 nan 0.000 0.536 263 R N -0.719 119.320 120.500 -0.767 0.000 2.680 263 R HA 0.322 4.662 4.340 -0.000 0.000 0.269 263 R C -3.121 172.640 176.300 -0.898 0.000 1.026 263 R CA -1.856 53.914 56.100 -0.550 0.000 0.889 263 R CB 1.915 32.056 30.300 -0.265 0.000 1.241 263 R HN -0.147 nan 8.270 nan 0.000 0.463 264 P HA -0.060 nan 4.420 nan 0.000 0.265 264 P C -0.528 176.613 177.300 -0.266 0.000 1.187 264 P CA 0.418 63.298 63.100 -0.366 0.000 0.766 264 P CB 0.338 31.954 31.700 -0.139 0.000 0.820 265 N N -0.738 117.901 118.700 -0.103 0.000 2.741 265 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 265 N C -0.334 175.143 175.510 -0.055 0.000 1.112 265 N CA 1.309 54.336 53.050 -0.039 0.000 0.750 265 N CB -0.768 37.700 38.487 -0.031 0.000 1.119 265 N HN 0.490 nan 8.380 nan 0.000 0.561 266 K N 0.541 120.869 120.400 -0.119 0.000 2.208 266 K HA 0.474 4.793 4.320 -0.000 0.000 0.247 266 K C -2.216 174.431 176.600 0.078 0.000 0.953 266 K CA -1.483 54.767 56.287 -0.062 0.000 0.837 266 K CB 1.823 34.221 32.500 -0.170 0.000 1.131 266 K HN -0.088 nan 8.250 nan 0.000 0.431 267 P HA 0.000 nan 4.420 nan 0.000 0.271 267 P C 0.199 177.607 177.300 0.179 0.000 1.218 267 P CA -0.417 62.726 63.100 0.072 0.000 0.780 267 P CB 0.479 32.160 31.700 -0.031 0.000 0.901 268 V N -0.785 119.168 119.914 0.065 0.000 3.139 268 V HA 0.325 4.445 4.120 -0.000 0.000 0.307 268 V C 0.101 176.399 176.094 0.340 0.000 1.095 268 V CA 0.097 62.421 62.300 0.039 0.000 1.160 268 V CB 0.360 31.943 31.823 -0.400 0.000 1.003 268 V HN 0.615 nan 8.190 nan 0.000 0.489 269 D N 1.519 122.167 120.400 0.414 0.000 2.890 269 D HA 0.300 4.940 4.640 -0.000 0.000 0.233 269 D C 0.815 177.428 176.300 0.521 0.000 1.306 269 D CA -0.026 54.301 54.000 0.545 0.000 0.929 269 D CB 2.249 43.426 40.800 0.629 0.000 1.512 269 D HN 0.667 nan 8.370 nan 0.000 0.568 270 T N 1.890 116.780 114.554 0.560 0.000 2.649 270 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 270 T C 2.031 176.861 174.700 0.217 0.000 1.036 270 T CA 2.354 64.722 62.100 0.447 0.000 1.157 270 T CB -0.624 68.442 68.868 0.330 0.000 0.861 270 T HN 0.786 nan 8.240 nan 0.000 0.445 271 C N 0.292 119.681 119.300 0.148 0.000 2.409 271 C HA -0.056 4.404 4.460 -0.000 0.000 0.284 271 C C 2.200 176.923 174.990 -0.443 0.000 1.354 271 C CA -0.178 58.678 59.018 -0.269 0.000 1.787 271 C CB -2.114 25.340 27.740 -0.476 0.000 1.900 271 C HN 0.508 nan 8.230 nan 0.000 0.520 272 Y N 1.811 122.198 120.300 0.144 0.000 2.571 272 Y HA 0.018 4.568 4.550 -0.000 0.000 0.294 272 Y C 2.825 178.688 175.900 -0.063 0.000 1.141 272 Y CA 1.314 59.508 58.100 0.157 0.000 1.308 272 Y CB -0.580 38.024 38.460 0.239 0.000 1.002 272 Y HN 0.336 nan 8.280 nan 0.000 0.551 273 S N -0.448 115.267 115.700 0.025 0.000 2.442 273 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 273 S C 1.649 176.050 174.600 -0.331 0.000 1.007 273 S CA 1.103 59.221 58.200 -0.136 0.000 0.965 273 S CB -0.348 62.872 63.200 0.033 0.000 0.773 273 S HN 0.549 nan 8.310 nan 0.000 0.504 274 F N 0.128 119.801 119.950 -0.462 0.000 2.298 274 F HA 0.197 4.724 4.527 -0.000 0.000 0.282 274 F C 1.599 177.066 175.800 -0.554 0.000 1.045 274 F CA 0.116 57.772 58.000 -0.575 0.000 1.280 274 F CB -0.715 37.895 39.000 -0.650 0.000 1.114 274 F HN 0.164 nan 8.300 nan 0.000 0.546 275 W N 0.498 121.400 121.300 -0.664 0.000 2.301 275 W HA -0.259 4.401 4.660 -0.000 0.000 0.325 275 W C 2.357 178.654 176.519 -0.371 0.000 1.250 275 W CA 1.635 58.586 57.345 -0.656 0.000 1.261 275 W CB -1.000 28.264 29.460 -0.327 0.000 1.157 275 W HN -0.155 nan 8.180 nan 0.000 0.473 276 V N 0.295 120.229 119.914 0.033 0.000 2.407 276 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 276 V C 2.383 178.320 176.094 -0.261 0.000 1.041 276 V CA 1.927 64.221 62.300 -0.010 0.000 1.040 276 V CB -1.558 30.307 31.823 0.070 0.000 0.671 276 V HN 0.394 nan 8.190 nan 0.000 0.455 277 G N 0.076 108.527 108.800 -0.581 0.000 2.440 277 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.218 277 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.218 277 G C 1.750 176.223 174.900 -0.712 0.000 1.154 277 G CA 1.202 45.878 45.100 -0.708 0.000 0.767 277 G HN 0.598 nan 8.290 nan 0.000 0.552 278 A N 0.048 122.429 122.820 -0.732 0.000 1.930 278 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 278 A C 2.531 180.000 177.584 -0.192 0.000 1.175 278 A CA 2.373 54.065 52.037 -0.576 0.000 0.627 278 A CB -0.831 17.558 19.000 -1.019 0.000 0.815 278 A HN 0.302 nan 8.150 nan 0.000 0.443 279 T N 0.550 115.069 114.554 -0.058 0.000 2.708 279 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 279 T C 1.799 176.518 174.700 0.032 0.000 1.037 279 T CA 1.473 63.604 62.100 0.050 0.000 1.146 279 T CB -0.394 68.549 68.868 0.125 0.000 0.865 279 T HN 0.366 nan 8.240 nan 0.000 0.435 280 L N 0.452 121.696 121.223 0.034 0.000 2.079 280 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 280 L C 2.622 179.567 176.870 0.125 0.000 1.081 280 L CA 1.195 56.116 54.840 0.135 0.000 0.752 280 L CB -0.375 41.853 42.059 0.282 0.000 0.896 280 L HN 0.157 nan 8.230 nan 0.000 0.433 281 K N 0.589 120.989 120.400 -0.001 0.000 2.057 281 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 281 K C 1.987 178.591 176.600 0.007 0.000 1.050 281 K CA 1.320 57.602 56.287 -0.007 0.000 0.935 281 K CB -0.231 32.158 32.500 -0.185 0.000 0.715 281 K HN 0.145 nan 8.250 nan 0.000 0.439 282 L N 0.309 121.527 121.223 -0.009 0.000 2.131 282 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 282 L C 1.744 178.636 176.870 0.036 0.000 1.092 282 L CA 0.884 55.728 54.840 0.008 0.000 0.759 282 L CB -0.254 41.809 42.059 0.005 0.000 0.903 282 L HN 0.191 nan 8.230 nan 0.000 0.435 283 L N -0.546 120.710 121.223 0.055 0.000 2.612 283 L HA 0.010 4.350 4.340 -0.000 0.000 0.230 283 L C 0.607 177.531 176.870 0.090 0.000 1.140 283 L CA 0.083 54.967 54.840 0.073 0.000 0.896 283 L CB -0.249 41.859 42.059 0.082 0.000 1.065 283 L HN 0.201 nan 8.230 nan 0.000 0.447 284 K N 0.612 121.060 120.400 0.081 0.000 3.071 284 K HA -0.201 4.119 4.320 -0.000 0.000 0.265 284 K C 0.609 177.262 176.600 0.089 0.000 1.060 284 K CA 0.969 57.301 56.287 0.075 0.000 0.767 284 K CB -1.441 31.099 32.500 0.066 0.000 1.241 284 K HN 0.614 nan 8.250 nan 0.000 0.486 285 I N -4.701 115.950 120.570 0.134 0.000 4.219 285 I HA 0.170 4.340 4.170 -0.000 0.000 0.329 285 I C 1.206 177.418 176.117 0.157 0.000 1.427 285 I CA -0.671 60.734 61.300 0.175 0.000 1.151 285 I CB 0.098 38.294 38.000 0.327 0.000 1.369 285 I HN -0.007 nan 8.210 nan 0.000 0.521 286 F N 3.460 123.425 119.950 0.026 0.000 2.269 286 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 286 F C 2.542 178.430 175.800 0.145 0.000 1.082 286 F CA 2.362 60.413 58.000 0.085 0.000 1.360 286 F CB -0.087 38.935 39.000 0.036 0.000 1.041 286 F HN 0.385 nan 8.300 nan 0.000 0.512 287 Q N -1.305 118.437 119.800 -0.096 0.000 2.297 287 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 287 Q C 1.116 176.846 176.000 -0.450 0.000 0.981 287 Q CA 1.910 57.519 55.803 -0.323 0.000 0.876 287 Q CB -1.054 27.386 28.738 -0.497 0.000 0.921 287 Q HN 0.619 nan 8.270 nan 0.000 0.446 288 Y N 2.057 122.314 120.300 -0.071 0.000 2.457 288 Y HA 0.129 4.679 4.550 -0.000 0.000 0.263 288 Y C 1.127 176.973 175.900 -0.089 0.000 1.164 288 Y CA -0.125 57.924 58.100 -0.085 0.000 1.274 288 Y CB 0.520 38.960 38.460 -0.033 0.000 1.097 288 Y HN 0.172 nan 8.280 nan 0.000 0.523 289 T N -1.859 112.689 114.554 -0.010 0.000 2.824 289 T HA 0.080 4.430 4.350 -0.000 0.000 0.277 289 T C 0.042 174.748 174.700 0.011 0.000 0.975 289 T CA -0.966 61.136 62.100 0.003 0.000 0.966 289 T CB 1.214 70.065 68.868 -0.028 0.000 1.054 289 T HN 0.083 nan 8.240 nan 0.000 0.533 290 N N 0.556 119.280 118.700 0.040 0.000 2.437 290 N HA 0.162 4.902 4.740 -0.000 0.000 0.243 290 N C 0.365 175.997 175.510 0.203 0.000 1.041 290 N CA -0.500 52.584 53.050 0.056 0.000 0.940 290 N CB -0.056 38.430 38.487 -0.001 0.000 1.133 290 N HN 0.710 nan 8.380 nan 0.000 0.506 291 F N 1.549 121.440 119.950 -0.098 0.000 2.113 291 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 291 F C 1.996 177.801 175.800 0.007 0.000 1.103 291 F CA 0.417 58.386 58.000 -0.052 0.000 1.248 291 F CB 0.341 39.305 39.000 -0.059 0.000 0.999 291 F HN 0.430 nan 8.300 nan 0.000 0.475 292 E N 0.974 121.298 120.200 0.207 0.000 2.058 292 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 292 E C 1.900 178.563 176.600 0.104 0.000 0.997 292 E CA 1.276 57.752 56.400 0.127 0.000 0.801 292 E CB -0.539 29.211 29.700 0.083 0.000 0.746 292 E HN 0.426 nan 8.360 nan 0.000 0.450 293 K N 0.578 121.028 120.400 0.084 0.000 2.097 293 K HA -0.126 4.193 4.320 -0.000 0.000 0.206 293 K C 2.026 178.694 176.600 0.113 0.000 1.049 293 K CA 1.118 57.447 56.287 0.071 0.000 0.933 293 K CB -0.121 32.389 32.500 0.016 0.000 0.717 293 K HN -0.014 nan 8.250 nan 0.000 0.442 294 N N 1.569 120.343 118.700 0.124 0.000 2.080 294 N HA -0.173 4.567 4.740 -0.000 0.000 0.189 294 N C 1.734 177.359 175.510 0.191 0.000 1.036 294 N CA 1.383 54.549 53.050 0.193 0.000 0.846 294 N CB -0.041 38.602 38.487 0.259 0.000 1.015 294 N HN 0.040 nan 8.380 nan 0.000 0.423 295 R N 0.036 120.611 120.500 0.125 0.000 2.083 295 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 295 R C 1.506 177.871 176.300 0.107 0.000 1.137 295 R CA 1.660 57.811 56.100 0.085 0.000 0.951 295 R CB -0.230 30.109 30.300 0.065 0.000 0.851 295 R HN 0.286 nan 8.270 nan 0.000 0.434 296 N N -0.199 118.571 118.700 0.117 0.000 2.104 296 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 296 N C 1.433 177.007 175.510 0.107 0.000 1.024 296 N CA 1.378 54.491 53.050 0.105 0.000 0.853 296 N CB -0.610 37.935 38.487 0.096 0.000 1.008 296 N HN 0.321 nan 8.380 nan 0.000 0.424 297 Y N 1.624 121.974 120.300 0.083 0.000 2.114 297 Y HA -0.077 4.473 4.550 -0.000 0.000 0.284 297 Y C 2.163 178.146 175.900 0.138 0.000 1.143 297 Y CA 1.327 59.487 58.100 0.100 0.000 1.135 297 Y CB -0.473 38.042 38.460 0.092 0.000 0.980 297 Y HN -0.028 nan 8.280 nan 0.000 0.499 298 I N -0.040 120.569 120.570 0.065 0.000 2.118 298 I HA -0.388 3.782 4.170 -0.000 0.000 0.241 298 I C 2.379 178.563 176.117 0.111 0.000 1.070 298 I CA 1.766 63.078 61.300 0.019 0.000 1.327 298 I CB -0.662 37.330 38.000 -0.013 0.000 1.034 298 I HN 0.271 nan 8.210 nan 0.000 0.405 299 L N 0.592 121.908 121.223 0.155 0.000 2.131 299 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 299 L C 2.722 179.640 176.870 0.080 0.000 1.092 299 L CA 1.557 56.536 54.840 0.232 0.000 0.759 299 L CB -0.700 41.468 42.059 0.182 0.000 0.903 299 L HN 0.408 nan 8.230 nan 0.000 0.435 300 S N -1.395 114.279 115.700 -0.044 0.000 2.507 300 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 300 S C 1.683 176.219 174.600 -0.108 0.000 0.988 300 S CA 1.170 59.316 58.200 -0.090 0.000 0.944 300 S CB -0.641 62.479 63.200 -0.133 0.000 0.762 300 S HN 0.572 nan 8.310 nan 0.000 0.526 301 T N -1.832 112.664 114.554 -0.096 0.000 3.092 301 T HA 0.259 4.609 4.350 -0.000 0.000 0.258 301 T C 0.290 174.984 174.700 -0.010 0.000 1.031 301 T CA -0.539 61.544 62.100 -0.027 0.000 0.925 301 T CB -0.208 68.656 68.868 -0.005 0.000 1.036 301 T HN 0.476 nan 8.240 nan 0.000 0.544 302 Q N 1.725 121.463 119.800 -0.103 0.000 2.304 302 Q HA 0.109 4.449 4.340 -0.000 0.000 0.260 302 Q C -0.844 174.971 176.000 -0.308 0.000 0.965 302 Q CA -0.355 55.154 55.803 -0.490 0.000 0.898 302 Q CB 0.598 29.089 28.738 -0.411 0.000 1.196 302 Q HN 0.288 nan 8.270 nan 0.000 0.402 303 D N 3.975 124.165 120.400 -0.350 0.000 2.411 303 D HA 0.081 4.720 4.640 -0.000 0.000 0.225 303 D C 0.340 176.498 176.300 -0.236 0.000 1.156 303 D CA -0.038 53.835 54.000 -0.212 0.000 0.874 303 D CB 0.600 41.302 40.800 -0.164 0.000 1.034 303 D HN 0.606 nan 8.370 nan 0.000 0.502 304 R N 2.615 123.004 120.500 -0.186 0.000 2.285 304 R HA -0.045 4.295 4.340 -0.000 0.000 0.213 304 R C 1.597 177.797 176.300 -0.166 0.000 1.068 304 R CA 0.161 56.147 56.100 -0.191 0.000 1.004 304 R CB 0.406 30.625 30.300 -0.134 0.000 0.873 304 R HN 0.448 nan 8.270 nan 0.000 0.467 305 L N 0.528 121.675 121.223 -0.127 0.000 2.187 305 L HA -0.011 4.329 4.340 -0.000 0.000 0.197 305 L C 2.099 178.912 176.870 -0.095 0.000 1.090 305 L CA 1.501 56.283 54.840 -0.097 0.000 0.781 305 L CB -0.481 41.539 42.059 -0.065 0.000 0.956 305 L HN 0.093 nan 8.230 nan 0.000 0.463 306 V N -1.738 118.134 119.914 -0.070 0.000 3.354 306 V HA 0.460 4.580 4.120 -0.000 0.000 0.258 306 V C 0.933 177.044 176.094 0.029 0.000 1.159 306 V CA 0.563 62.859 62.300 -0.007 0.000 1.125 306 V CB -0.432 31.423 31.823 0.054 0.000 0.774 306 V HN 0.644 nan 8.190 nan 0.000 0.464 307 G N -0.882 107.833 108.800 -0.141 0.000 2.710 307 G HA2 0.409 4.369 3.960 -0.000 0.000 0.668 307 G HA3 0.409 4.369 3.960 -0.000 0.000 0.668 307 G C 0.464 175.042 174.900 -0.536 0.000 1.320 307 G CA -0.317 44.609 45.100 -0.290 0.000 0.860 307 G HN 2.440 nan 8.290 nan 0.000 0.538 308 G N -2.057 106.368 108.800 -0.624 0.000 2.828 308 G HA2 0.369 4.329 3.960 -0.000 0.000 0.463 308 G HA3 0.369 4.329 3.960 -0.000 0.000 0.463 308 G C -0.422 174.000 174.900 -0.796 0.000 1.394 308 G CA 0.325 44.688 45.100 -1.228 0.000 0.862 308 G HN 1.825 nan 8.290 nan 0.000 0.540 309 F N -0.068 119.620 119.950 -0.436 0.000 2.593 309 F HA 0.841 5.368 4.527 -0.000 0.000 0.320 309 F C 0.821 176.559 175.800 -0.104 0.000 1.060 309 F CA 0.036 57.919 58.000 -0.195 0.000 0.940 309 F CB 2.090 41.003 39.000 -0.145 0.000 1.268 309 F HN 1.018 nan 8.300 nan 0.000 0.475 310 A N 1.015 123.893 122.820 0.097 0.000 2.344 310 A HA 0.547 4.867 4.320 -0.000 0.000 0.307 310 A C 0.776 178.246 177.584 -0.190 0.000 1.151 310 A CA -0.585 51.416 52.037 -0.060 0.000 0.842 310 A CB 1.352 20.330 19.000 -0.036 0.000 1.350 310 A HN 0.888 nan 8.150 nan 0.000 0.459 311 K N -0.930 119.088 120.400 -0.636 0.000 2.103 311 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 311 K C -0.412 176.117 176.600 -0.118 0.000 1.052 311 K CA 0.695 56.607 56.287 -0.625 0.000 0.945 311 K CB 0.013 31.854 32.500 -1.099 0.000 0.722 311 K HN 0.574 nan 8.250 nan 0.000 0.443 312 W N 1.557 122.884 121.300 0.045 0.000 2.902 312 W HA 0.411 5.071 4.660 -0.000 0.000 0.346 312 W C -2.616 173.917 176.519 0.022 0.000 1.139 312 W CA -3.108 54.309 57.345 0.121 0.000 1.139 312 W CB 0.246 29.771 29.460 0.108 0.000 1.439 312 W HN -0.194 nan 8.180 nan 0.000 0.558 313 P HA -0.002 nan 4.420 nan 0.000 0.272 313 P C -0.197 177.170 177.300 0.112 0.000 1.223 313 P CA 0.451 63.606 63.100 0.093 0.000 0.784 313 P CB 0.782 32.508 31.700 0.043 0.000 0.923 314 D N -1.962 118.477 120.400 0.065 0.000 2.772 314 D HA -0.142 4.498 4.640 -0.000 0.000 0.233 314 D C -0.063 176.282 176.300 0.075 0.000 1.143 314 D CA 1.247 55.285 54.000 0.063 0.000 0.700 314 D CB -1.725 39.105 40.800 0.050 0.000 1.076 314 D HN 0.381 nan 8.370 nan 0.000 0.430 315 S N -1.557 114.196 115.700 0.087 0.000 2.599 315 S HA 0.461 4.931 4.470 -0.000 0.000 0.287 315 S C -0.515 174.146 174.600 0.103 0.000 1.105 315 S CA -0.669 57.564 58.200 0.054 0.000 0.899 315 S CB 1.248 64.511 63.200 0.105 0.000 1.100 315 S HN 0.224 nan 8.310 nan 0.000 0.482 316 H N 2.515 121.602 119.070 0.029 0.000 2.764 316 H HA 0.297 4.853 4.556 -0.000 0.000 0.341 316 H C -1.894 173.449 175.328 0.024 0.000 1.072 316 H CA -1.524 54.545 56.048 0.035 0.000 1.444 316 H CB 0.669 30.466 29.762 0.058 0.000 1.458 316 H HN 0.461 nan 8.280 nan 0.000 0.572 317 P HA 0.083 nan 4.420 nan 0.000 0.276 317 P C -1.041 176.416 177.300 0.262 0.000 1.252 317 P CA -0.401 62.760 63.100 0.102 0.000 0.802 317 P CB 1.498 33.154 31.700 -0.073 0.000 1.035 318 D N -1.909 118.672 120.400 0.301 0.000 2.615 318 D HA 0.456 5.096 4.640 -0.000 0.000 0.267 318 D C 0.847 177.445 176.300 0.496 0.000 1.236 318 D CA -0.941 53.342 54.000 0.472 0.000 0.839 318 D CB 0.322 41.325 40.800 0.338 0.000 1.380 318 D HN 0.175 nan 8.370 nan 0.000 0.433 319 A N 0.291 123.456 122.820 0.574 0.000 1.892 319 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 319 A C 2.030 179.687 177.584 0.122 0.000 1.188 319 A CA 1.787 54.151 52.037 0.545 0.000 0.631 319 A CB -1.077 18.264 19.000 0.568 0.000 0.822 319 A HN 0.649 nan 8.150 nan 0.000 0.447 320 L N -1.396 119.740 121.223 -0.145 0.000 1.989 320 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 320 L C 2.520 179.124 176.870 -0.444 0.000 1.071 320 L CA 2.445 56.814 54.840 -0.786 0.000 0.749 320 L CB -0.416 41.426 42.059 -0.363 0.000 0.890 320 L HN 0.574 nan 8.230 nan 0.000 0.431 321 H N -0.728 118.314 119.070 -0.046 0.000 2.462 321 H HA 0.008 4.564 4.556 -0.000 0.000 0.292 321 H C 2.155 177.467 175.328 -0.028 0.000 1.049 321 H CA 1.064 57.108 56.048 -0.006 0.000 1.334 321 H CB -0.166 29.613 29.762 0.029 0.000 1.404 321 H HN 0.528 nan 8.280 nan 0.000 0.544 322 A N 0.392 123.272 122.820 0.099 0.000 1.877 322 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 322 A C 2.095 179.750 177.584 0.118 0.000 1.186 322 A CA 1.639 53.730 52.037 0.089 0.000 0.620 322 A CB -0.958 17.939 19.000 -0.172 0.000 0.822 322 A HN 0.531 nan 8.150 nan 0.000 0.443 323 Y N -0.617 119.642 120.300 -0.069 0.000 2.133 323 Y HA -0.170 4.380 4.550 -0.000 0.000 0.287 323 Y C 1.960 177.500 175.900 -0.600 0.000 1.134 323 Y CA 1.770 59.655 58.100 -0.358 0.000 1.133 323 Y CB -0.579 37.433 38.460 -0.746 0.000 0.987 323 Y HN 0.280 nan 8.280 nan 0.000 0.502 324 F N -0.271 119.313 119.950 -0.610 0.000 2.293 324 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 324 F C 2.540 177.969 175.800 -0.619 0.000 1.086 324 F CA 0.844 58.381 58.000 -0.773 0.000 1.375 324 F CB -0.661 37.901 39.000 -0.730 0.000 1.045 324 F HN 0.158 nan 8.300 nan 0.000 0.516 325 G N 0.338 108.884 108.800 -0.425 0.000 2.402 325 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 325 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 325 G C 1.693 176.120 174.900 -0.789 0.000 1.162 325 G CA 0.671 45.364 45.100 -0.680 0.000 0.777 325 G HN 0.322 nan 8.290 nan 0.000 0.539 326 I N 0.371 120.521 120.570 -0.700 0.000 2.252 326 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 326 I C 2.711 178.533 176.117 -0.493 0.000 1.102 326 I CA 0.620 61.614 61.300 -0.509 0.000 1.385 326 I CB -0.173 37.695 38.000 -0.220 0.000 1.064 326 I HN 0.188 nan 8.210 nan 0.000 0.414 327 C N 0.728 119.655 119.300 -0.622 0.000 2.422 327 C HA -0.077 4.383 4.460 -0.000 0.000 0.279 327 C C 2.918 177.740 174.990 -0.279 0.000 1.305 327 C CA 0.876 59.583 59.018 -0.518 0.000 1.757 327 C CB -1.751 25.480 27.740 -0.848 0.000 1.962 327 C HN 0.669 nan 8.230 nan 0.000 0.499 328 G N 0.486 109.114 108.800 -0.287 0.000 2.421 328 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 328 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 328 G C 1.392 176.136 174.900 -0.259 0.000 1.171 328 G CA 0.640 45.598 45.100 -0.236 0.000 0.775 328 G HN 0.343 nan 8.290 nan 0.000 0.543 329 L N 1.252 122.284 121.223 -0.318 0.000 2.083 329 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 329 L C 3.078 179.783 176.870 -0.275 0.000 1.083 329 L CA 1.863 56.516 54.840 -0.312 0.000 0.752 329 L CB -1.063 40.726 42.059 -0.449 0.000 0.899 329 L HN 0.343 nan 8.230 nan 0.000 0.433 330 S N -0.778 114.757 115.700 -0.274 0.000 2.370 330 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 330 S C 2.032 176.533 174.600 -0.165 0.000 1.033 330 S CA 0.915 58.993 58.200 -0.203 0.000 1.011 330 S CB -0.180 62.904 63.200 -0.194 0.000 0.852 330 S HN 0.251 nan 8.310 nan 0.000 0.457 331 L N 1.087 122.177 121.223 -0.222 0.000 2.189 331 L HA 0.079 4.419 4.340 -0.000 0.000 0.214 331 L C 2.046 178.853 176.870 -0.106 0.000 1.097 331 L CA 1.712 56.382 54.840 -0.284 0.000 0.764 331 L CB -0.883 40.766 42.059 -0.683 0.000 0.900 331 L HN 0.490 nan 8.230 nan 0.000 0.436 332 M N -1.263 118.241 119.600 -0.159 0.000 2.475 332 M HA 0.103 4.583 4.480 -0.000 0.000 0.261 332 M C -0.157 176.142 176.300 -0.001 0.000 1.177 332 M CA 0.005 55.173 55.300 -0.220 0.000 0.979 332 M CB 0.114 32.376 32.600 -0.564 0.000 1.482 332 M HN 0.087 nan 8.290 nan 0.000 0.484 333 E N 1.261 121.450 120.200 -0.018 0.000 2.230 333 E HA -0.203 4.147 4.350 -0.000 0.000 0.206 333 E C -0.079 176.508 176.600 -0.021 0.000 1.309 333 E CA 0.290 56.689 56.400 -0.003 0.000 0.697 333 E CB -1.223 28.509 29.700 0.053 0.000 1.146 333 E HN 0.473 nan 8.360 nan 0.000 0.363 334 E N 1.112 121.257 120.200 -0.092 0.000 2.452 334 E HA 0.032 4.382 4.350 -0.000 0.000 0.261 334 E C -0.243 176.312 176.600 -0.075 0.000 0.987 334 E CA 0.235 56.559 56.400 -0.128 0.000 0.926 334 E CB 0.794 30.311 29.700 -0.306 0.000 0.934 334 E HN 0.193 nan 8.360 nan 0.000 0.452 335 S N 3.565 119.252 115.700 -0.021 0.000 2.509 335 S HA 0.376 4.846 4.470 -0.000 0.000 0.287 335 S C 0.944 175.578 174.600 0.057 0.000 1.248 335 S CA 0.732 58.949 58.200 0.027 0.000 1.089 335 S CB -0.536 62.695 63.200 0.053 0.000 0.900 335 S HN 1.009 nan 8.310 nan 0.000 0.496 336 G N 4.089 112.926 108.800 0.061 0.000 2.179 336 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 336 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 336 G C -0.031 174.931 174.900 0.103 0.000 0.990 336 G CA 0.007 45.175 45.100 0.113 0.000 0.646 336 G HN 0.725 nan 8.290 nan 0.000 0.517 337 I N 1.045 121.623 120.570 0.013 0.000 2.465 337 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 337 I C 1.009 177.111 176.117 -0.025 0.000 1.014 337 I CA -1.162 60.127 61.300 -0.018 0.000 1.093 337 I CB 1.743 39.654 38.000 -0.148 0.000 1.267 337 I HN 0.090 nan 8.210 nan 0.000 0.431 338 C N 4.080 123.374 119.300 -0.010 0.000 2.727 338 C HA 0.033 4.493 4.460 -0.000 0.000 0.401 338 C C 0.915 175.888 174.990 -0.028 0.000 1.294 338 C CA -0.241 58.772 59.018 -0.008 0.000 2.134 338 C CB -0.104 27.637 27.740 0.002 0.000 2.724 338 C HN 0.683 nan 8.230 nan 0.000 0.677 339 K N 1.386 121.781 120.400 -0.009 0.000 2.312 339 K HA 0.400 4.720 4.320 -0.000 0.000 0.287 339 K C -0.377 176.228 176.600 0.007 0.000 1.062 339 K CA -0.249 56.031 56.287 -0.012 0.000 0.934 339 K CB 0.673 33.175 32.500 0.004 0.000 1.027 339 K HN 0.561 nan 8.250 nan 0.000 0.478 340 V N 4.980 124.890 119.914 -0.006 0.000 2.775 340 V HA 0.032 4.152 4.120 -0.000 0.000 0.299 340 V C -0.231 175.938 176.094 0.125 0.000 1.062 340 V CA -0.402 61.929 62.300 0.052 0.000 1.063 340 V CB 1.022 32.854 31.823 0.015 0.000 0.994 340 V HN 0.821 nan 8.190 nan 0.000 0.483 341 H N 8.570 127.705 119.070 0.110 0.000 2.846 341 H HA 0.326 4.882 4.556 -0.000 0.000 0.278 341 H C -1.742 173.718 175.328 0.220 0.000 1.117 341 H CA -1.906 54.220 56.048 0.131 0.000 1.406 341 H CB 1.680 31.517 29.762 0.125 0.000 1.445 341 H HN 0.534 nan 8.280 nan 0.000 0.469 342 P HA -0.156 nan 4.420 nan 0.000 0.218 342 P C 0.855 178.427 177.300 0.453 0.000 1.146 342 P CA 1.544 64.786 63.100 0.238 0.000 0.813 342 P CB 0.384 32.082 31.700 -0.003 0.000 0.778 343 A N -0.938 122.161 122.820 0.465 0.000 1.942 343 A HA 0.076 4.396 4.320 -0.000 0.000 0.209 343 A C 2.068 179.981 177.584 0.548 0.000 1.214 343 A CA 0.386 52.686 52.037 0.438 0.000 0.686 343 A CB -1.189 17.969 19.000 0.262 0.000 0.871 343 A HN 0.116 nan 8.150 nan 0.000 0.460 344 L N -0.426 121.091 121.223 0.490 0.000 2.313 344 L HA 0.120 4.460 4.340 -0.000 0.000 0.214 344 L C 0.605 177.737 176.870 0.435 0.000 1.119 344 L CA 1.415 56.363 54.840 0.180 0.000 0.809 344 L CB -0.839 40.997 42.059 -0.372 0.000 0.933 344 L HN 0.593 nan 8.230 nan 0.000 0.449 345 N N -0.607 118.441 118.700 0.579 0.000 2.780 345 N HA -0.165 4.575 4.740 -0.000 0.000 0.247 345 N C -0.853 174.929 175.510 0.452 0.000 1.076 345 N CA 0.907 54.293 53.050 0.560 0.000 0.688 345 N CB -1.265 37.664 38.487 0.736 0.000 0.957 345 N HN 0.255 nan 8.380 nan 0.000 0.551 346 V N -3.033 117.071 119.914 0.318 0.000 3.188 346 V HA 0.813 4.933 4.120 -0.000 0.000 0.305 346 V C 0.537 176.726 176.094 0.159 0.000 1.232 346 V CA -0.496 61.933 62.300 0.216 0.000 1.043 346 V CB 1.476 33.398 31.823 0.165 0.000 1.068 346 V HN 0.525 nan 8.190 nan 0.000 0.439 347 S N 0.352 116.105 115.700 0.088 0.000 2.558 347 S HA 0.099 4.569 4.470 -0.000 0.000 0.288 347 S C 1.449 176.112 174.600 0.104 0.000 1.318 347 S CA 0.500 58.741 58.200 0.068 0.000 1.056 347 S CB 0.832 64.049 63.200 0.028 0.000 0.853 347 S HN 2.020 nan 8.310 nan 0.000 0.505 348 T N 0.287 114.913 114.554 0.119 0.000 2.833 348 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 348 T C 1.845 176.600 174.700 0.092 0.000 1.054 348 T CA 1.004 63.195 62.100 0.152 0.000 1.135 348 T CB -0.450 68.493 68.868 0.126 0.000 0.869 348 T HN 0.691 nan 8.240 nan 0.000 0.466 349 R N 1.165 121.700 120.500 0.059 0.000 2.103 349 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 349 R C 2.063 178.378 176.300 0.025 0.000 1.142 349 R CA 2.205 58.326 56.100 0.036 0.000 0.960 349 R CB -1.309 29.006 30.300 0.025 0.000 0.858 349 R HN 0.482 nan 8.270 nan 0.000 0.439 350 T N 0.391 114.962 114.554 0.028 0.000 2.942 350 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 350 T C 1.788 176.486 174.700 -0.003 0.000 1.062 350 T CA 1.388 63.493 62.100 0.010 0.000 1.139 350 T CB -0.118 68.759 68.868 0.016 0.000 0.883 350 T HN 0.556 nan 8.240 nan 0.000 0.468 351 S N 1.482 117.197 115.700 0.024 0.000 2.423 351 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 351 S C 1.795 176.392 174.600 -0.005 0.000 1.014 351 S CA 0.827 59.028 58.200 0.001 0.000 0.965 351 S CB -0.271 62.953 63.200 0.040 0.000 0.785 351 S HN 0.532 nan 8.310 nan 0.000 0.495 352 E N 1.018 121.227 120.200 0.014 0.000 2.046 352 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 352 E C 2.394 178.959 176.600 -0.059 0.000 0.982 352 E CA 0.488 56.885 56.400 -0.006 0.000 0.800 352 E CB -0.153 29.556 29.700 0.016 0.000 0.756 352 E HN 0.288 nan 8.360 nan 0.000 0.449 353 R N 1.155 121.622 120.500 -0.055 0.000 2.103 353 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 353 R C 2.325 178.531 176.300 -0.157 0.000 1.142 353 R CA 1.134 57.187 56.100 -0.078 0.000 0.960 353 R CB -0.602 29.668 30.300 -0.050 0.000 0.858 353 R HN 0.219 nan 8.270 nan 0.000 0.439 354 L N 1.255 122.363 121.223 -0.192 0.000 2.083 354 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 354 L C 2.642 179.157 176.870 -0.591 0.000 1.083 354 L CA 1.757 56.372 54.840 -0.375 0.000 0.752 354 L CB -0.511 41.369 42.059 -0.299 0.000 0.899 354 L HN 0.090 nan 8.230 nan 0.000 0.433 355 R N -0.526 119.768 120.500 -0.345 0.000 2.091 355 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 355 R C 1.898 178.052 176.300 -0.243 0.000 1.136 355 R CA 1.882 57.822 56.100 -0.267 0.000 0.959 355 R CB -0.300 29.948 30.300 -0.086 0.000 0.856 355 R HN 0.473 nan 8.270 nan 0.000 0.437 356 D N 0.627 120.909 120.400 -0.197 0.000 2.117 356 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 356 D C 1.964 178.123 176.300 -0.236 0.000 0.987 356 D CA 0.820 54.727 54.000 -0.156 0.000 0.829 356 D CB -0.251 40.487 40.800 -0.103 0.000 0.961 356 D HN 0.250 nan 8.370 nan 0.000 0.460 357 L N 0.335 121.348 121.223 -0.351 0.000 2.043 357 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 357 L C 2.355 178.687 176.870 -0.895 0.000 1.075 357 L CA 1.507 56.034 54.840 -0.522 0.000 0.752 357 L CB -0.264 41.478 42.059 -0.528 0.000 0.891 357 L HN 0.235 nan 8.230 nan 0.000 0.432 358 H N -1.600 116.983 119.070 -0.811 0.000 2.326 358 H HA -0.187 4.369 4.556 -0.000 0.000 0.301 358 H C 2.465 177.588 175.328 -0.342 0.000 1.081 358 H CA 1.063 56.679 56.048 -0.720 0.000 1.334 358 H CB 0.033 29.537 29.762 -0.431 0.000 1.385 358 H HN 0.464 nan 8.280 nan 0.000 0.504 359 Q N 1.122 120.862 119.800 -0.101 0.000 2.135 359 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 359 Q C 2.418 178.411 176.000 -0.011 0.000 0.981 359 Q CA 1.927 57.709 55.803 -0.035 0.000 0.856 359 Q CB -0.978 27.738 28.738 -0.035 0.000 0.902 359 Q HN 0.659 nan 8.270 nan 0.000 0.425 360 S N -1.278 114.390 115.700 -0.053 0.000 2.371 360 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 360 S C 1.787 176.504 174.600 0.195 0.000 1.029 360 S CA 1.089 59.316 58.200 0.046 0.000 0.978 360 S CB -0.572 62.652 63.200 0.039 0.000 0.833 360 S HN 0.796 nan 8.310 nan 0.000 0.466 361 W N 2.668 123.993 121.300 0.041 0.000 2.392 361 W HA 0.243 4.903 4.660 -0.000 0.000 0.279 361 W C 1.701 178.227 176.519 0.012 0.000 1.225 361 W CA 0.343 57.702 57.345 0.024 0.000 1.233 361 W CB -1.191 28.281 29.460 0.021 0.000 1.122 361 W HN 0.505 nan 8.180 nan 0.000 0.561 362 K N 1.805 122.332 120.400 0.213 0.000 2.083 362 K HA 0.393 4.713 4.320 -0.000 0.000 0.246 362 K C 0.299 176.955 176.600 0.093 0.000 1.160 362 K CA 0.646 57.008 56.287 0.123 0.000 1.060 362 K CB -1.237 31.311 32.500 0.079 0.000 1.417 362 K HN 0.220 nan 8.250 nan 0.000 0.329 363 T N 0.000 114.609 114.554 0.092 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.139 62.100 0.066 0.000 1.349 363 T CB 0.000 68.912 68.868 0.072 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658