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 1p8z_1_A DATA FIRST_RESID 6 DATA SEQUENCE TALVCDNGSG LVKAGFAGDD APRAVFPSIV GRPRXXXXXX XXXXXDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEHGI ITNWDDMEKI WHHTFYNELR VAPEEHPTLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNVPAMYVA IQAVLSLYAS GRTTGIVLDS DATA SEQUENCE GDGVTHNVPI YEGYALPHAI MRLDLAGRDL TDYLMKILTE RGYSFVTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEN EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPETLFQPS FIGMESAGIH ETTYNSIMKC DIDIRKDLYA NNVMSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WITKQEYDEA GPSIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.942 174.700 0.404 0.000 1.109 6 T CA 0.000 62.275 62.100 0.291 0.000 1.349 6 T CB 0.000 69.031 68.868 0.271 0.000 0.612 7 A N 3.280 126.284 122.820 0.308 0.000 2.483 7 A HA 0.688 5.009 4.320 0.002 0.000 0.238 7 A C 0.021 177.769 177.584 0.273 0.000 1.070 7 A CA -0.139 52.083 52.037 0.308 0.000 0.770 7 A CB 0.034 19.326 19.000 0.488 0.000 1.008 7 A HN 0.763 nan 8.150 nan 0.000 0.497 8 L N 1.864 123.203 121.223 0.193 0.000 2.334 8 L HA 0.606 4.947 4.340 0.002 0.000 0.272 8 L C -0.753 176.167 176.870 0.085 0.000 1.020 8 L CA -0.880 54.003 54.840 0.072 0.000 0.812 8 L CB 1.799 43.877 42.059 0.032 0.000 1.264 8 L HN 0.406 nan 8.230 nan 0.000 0.439 9 V N 1.301 121.232 119.914 0.028 0.000 2.482 9 V HA 0.263 4.385 4.120 0.002 0.000 0.295 9 V C -0.780 175.386 176.094 0.121 0.000 1.026 9 V CA -0.528 61.746 62.300 -0.043 0.000 0.856 9 V CB 1.892 33.448 31.823 -0.444 0.000 1.001 9 V HN 0.854 nan 8.190 nan 0.000 0.424 10 C N 4.216 123.558 119.300 0.071 0.000 2.340 10 C HA 0.656 5.117 4.460 0.002 0.000 0.323 10 C C -0.566 174.502 174.990 0.129 0.000 1.260 10 C CA -0.388 58.698 59.018 0.114 0.000 1.464 10 C CB 0.668 28.416 27.740 0.012 0.000 2.156 10 C HN 0.959 nan 8.230 nan 0.000 0.476 11 D N 3.921 124.437 120.400 0.194 0.000 2.472 11 D HA 0.272 4.913 4.640 0.002 0.000 0.234 11 D C -0.337 176.014 176.300 0.084 0.000 1.088 11 D CA -0.096 53.994 54.000 0.149 0.000 0.882 11 D CB 0.263 41.201 40.800 0.230 0.000 1.037 11 D HN 0.596 nan 8.370 nan 0.000 0.520 12 N N 2.378 121.126 118.700 0.081 0.000 2.605 12 N HA 0.383 5.124 4.740 0.002 0.000 0.258 12 N C 0.454 175.957 175.510 -0.013 0.000 1.156 12 N CA -0.307 52.757 53.050 0.024 0.000 1.008 12 N CB 1.254 39.789 38.487 0.081 0.000 1.354 12 N HN 0.403 nan 8.380 nan 0.000 0.509 13 G N -0.389 108.387 108.800 -0.039 0.000 2.580 13 G HA2 0.083 4.044 3.960 0.002 0.000 0.278 13 G HA3 0.083 4.044 3.960 0.002 0.000 0.278 13 G C 0.735 175.604 174.900 -0.052 0.000 1.212 13 G CA -0.639 44.441 45.100 -0.033 0.000 0.939 13 G HN 0.391 nan 8.290 nan 0.000 0.513 14 S N -0.380 115.292 115.700 -0.047 0.000 2.423 14 S HA -0.046 4.425 4.470 0.002 0.000 0.231 14 S C 2.130 176.711 174.600 -0.031 0.000 1.014 14 S CA 1.317 59.476 58.200 -0.067 0.000 0.965 14 S CB 0.060 63.191 63.200 -0.115 0.000 0.785 14 S HN 0.816 nan 8.310 nan 0.000 0.495 15 G N -0.221 108.562 108.800 -0.028 0.000 2.747 15 G HA2 0.450 4.411 3.960 0.002 0.000 0.202 15 G HA3 0.450 4.411 3.960 0.002 0.000 0.202 15 G C 0.124 175.030 174.900 0.009 0.000 1.090 15 G CA -0.176 44.944 45.100 0.033 0.000 0.779 15 G HN 0.319 nan 8.290 nan 0.000 0.535 16 L N 1.047 122.232 121.223 -0.063 0.000 2.401 16 L HA 0.566 4.907 4.340 0.002 0.000 0.266 16 L C -0.931 175.803 176.870 -0.226 0.000 0.991 16 L CA -1.043 53.715 54.840 -0.137 0.000 0.818 16 L CB 2.983 44.995 42.059 -0.079 0.000 1.321 16 L HN -0.243 nan 8.230 nan 0.000 0.413 17 V N 2.258 121.888 119.914 -0.474 0.000 2.439 17 V HA 0.354 4.475 4.120 0.002 0.000 0.282 17 V C -0.197 175.665 176.094 -0.387 0.000 1.039 17 V CA -0.585 61.410 62.300 -0.508 0.000 0.913 17 V CB 1.586 32.851 31.823 -0.930 0.000 0.983 17 V HN 0.562 nan 8.190 nan 0.000 0.460 18 K N 3.716 124.025 120.400 -0.152 0.000 2.307 18 K HA 0.822 5.143 4.320 0.002 0.000 0.263 18 K C -0.478 176.091 176.600 -0.051 0.000 0.973 18 K CA 0.022 56.239 56.287 -0.117 0.000 0.846 18 K CB 1.855 34.365 32.500 0.017 0.000 1.100 18 K HN 0.872 nan 8.250 nan 0.000 0.438 19 A N 1.639 124.355 122.820 -0.174 0.000 2.515 19 A HA 0.922 5.243 4.320 0.002 0.000 0.298 19 A C -0.460 177.030 177.584 -0.156 0.000 1.059 19 A CA -0.131 51.898 52.037 -0.012 0.000 0.698 19 A CB 1.742 20.741 19.000 -0.001 0.000 1.289 19 A HN 0.709 nan 8.150 nan 0.000 0.404 20 G N -0.402 108.439 108.800 0.069 0.000 2.435 20 G HA2 0.558 4.519 3.960 0.002 0.000 0.296 20 G HA3 0.558 4.519 3.960 0.002 0.000 0.296 20 G C -1.832 172.957 174.900 -0.185 0.000 1.240 20 G CA -0.539 44.493 45.100 -0.113 0.000 0.872 20 G HN 0.644 nan 8.290 nan 0.000 0.480 21 F N 1.537 121.720 119.950 0.388 0.000 2.444 21 F HA 0.698 5.226 4.527 0.002 0.000 0.342 21 F C 0.911 176.840 175.800 0.214 0.000 1.121 21 F CA -0.406 57.734 58.000 0.234 0.000 0.997 21 F CB 2.001 41.082 39.000 0.135 0.000 1.130 21 F HN 0.652 nan 8.300 nan 0.000 0.454 22 A N 2.081 125.041 122.820 0.233 0.000 2.567 22 A HA 0.412 4.733 4.320 0.002 0.000 0.240 22 A C 1.272 178.929 177.584 0.121 0.000 1.053 22 A CA 1.037 53.107 52.037 0.054 0.000 0.755 22 A CB -0.730 18.303 19.000 0.054 0.000 0.978 22 A HN 1.609 nan 8.150 nan 0.000 0.507 23 G N 2.067 110.906 108.800 0.065 0.000 2.307 23 G HA2 -0.165 3.796 3.960 0.002 0.000 0.210 23 G HA3 -0.165 3.796 3.960 0.002 0.000 0.210 23 G C -0.055 174.929 174.900 0.140 0.000 1.005 23 G CA 0.213 45.367 45.100 0.089 0.000 0.634 23 G HN 0.788 nan 8.290 nan 0.000 0.496 24 D N 1.457 122.009 120.400 0.253 0.000 2.313 24 D HA 0.439 5.080 4.640 0.002 0.000 0.247 24 D C 0.872 177.370 176.300 0.331 0.000 1.094 24 D CA 0.292 54.462 54.000 0.284 0.000 0.925 24 D CB 1.097 42.112 40.800 0.358 0.000 1.188 24 D HN 0.367 nan 8.370 nan 0.000 0.430 25 D N -0.728 119.804 120.400 0.221 0.000 2.328 25 D HA 0.255 4.896 4.640 0.002 0.000 0.226 25 D C -0.137 176.299 176.300 0.226 0.000 1.066 25 D CA -0.351 53.780 54.000 0.218 0.000 0.861 25 D CB 0.120 40.991 40.800 0.119 0.000 0.912 25 D HN 0.319 nan 8.370 nan 0.000 0.521 26 A N -0.091 122.806 122.820 0.129 0.000 2.608 26 A HA 0.603 4.925 4.320 0.002 0.000 0.292 26 A C -3.082 173.881 177.584 -1.036 0.000 1.066 26 A CA -1.483 50.356 52.037 -0.330 0.000 0.676 26 A CB 1.018 19.831 19.000 -0.312 0.000 1.277 26 A HN -0.090 nan 8.150 nan 0.000 0.413 27 P HA 0.368 nan 4.420 nan 0.000 0.276 27 P C 0.269 177.097 177.300 -0.786 0.000 1.230 27 P CA -0.189 61.878 63.100 -1.721 0.000 0.776 27 P CB 0.712 31.470 31.700 -1.570 0.000 0.888 28 R N 1.837 122.049 120.500 -0.480 0.000 2.161 28 R HA 0.215 4.556 4.340 0.002 0.000 0.213 28 R C 0.486 176.677 176.300 -0.182 0.000 1.055 28 R CA 0.633 56.601 56.100 -0.219 0.000 0.996 28 R CB 0.182 30.463 30.300 -0.033 0.000 0.901 28 R HN 0.505 nan 8.270 nan 0.000 0.456 29 A N 0.790 123.490 122.820 -0.201 0.000 2.343 29 A HA 0.576 4.898 4.320 0.002 0.000 0.316 29 A C -0.991 176.569 177.584 -0.040 0.000 1.104 29 A CA -0.508 51.501 52.037 -0.047 0.000 0.768 29 A CB 1.839 20.875 19.000 0.058 0.000 1.213 29 A HN -0.032 nan 8.150 nan 0.000 0.456 30 V N 3.468 123.419 119.914 0.061 0.000 2.488 30 V HA 0.634 4.755 4.120 0.002 0.000 0.293 30 V C -0.935 175.261 176.094 0.169 0.000 1.027 30 V CA -0.326 61.987 62.300 0.022 0.000 0.862 30 V CB 0.379 32.203 31.823 0.002 0.000 1.008 30 V HN 0.947 nan 8.190 nan 0.000 0.428 31 F N 3.619 123.573 119.950 0.007 0.000 2.664 31 F HA 0.949 5.476 4.527 0.001 0.000 0.317 31 F C -3.173 172.629 175.800 0.003 0.000 1.108 31 F CA -3.298 54.712 58.000 0.016 0.000 0.957 31 F CB 1.412 40.440 39.000 0.047 0.000 1.365 31 F HN 0.191 nan 8.300 nan 0.000 0.475 32 P HA 0.164 nan 4.420 nan 0.000 0.271 32 P C -0.609 176.703 177.300 0.019 0.000 1.216 32 P CA -0.134 62.999 63.100 0.055 0.000 0.771 32 P CB 1.012 32.746 31.700 0.057 0.000 0.864 33 S N 3.184 118.844 115.700 -0.067 0.000 4.069 33 S HA 0.240 4.711 4.470 0.002 0.000 0.192 33 S C 0.410 174.920 174.600 -0.151 0.000 1.441 33 S CA -0.059 58.084 58.200 -0.094 0.000 0.994 33 S CB -1.162 61.993 63.200 -0.075 0.000 1.456 33 S HN 0.309 nan 8.310 nan 0.000 0.458 34 I N 1.080 121.545 120.570 -0.174 0.000 2.545 34 I HA 0.489 4.660 4.170 0.002 0.000 0.292 34 I C -0.657 175.352 176.117 -0.180 0.000 1.040 34 I CA -1.004 60.109 61.300 -0.311 0.000 1.068 34 I CB 2.165 39.937 38.000 -0.379 0.000 1.251 34 I HN -0.025 nan 8.210 nan 0.000 0.424 35 V N 3.720 123.528 119.914 -0.177 0.000 2.588 35 V HA 0.713 4.834 4.120 0.002 0.000 0.304 35 V C 0.221 176.268 176.094 -0.078 0.000 1.042 35 V CA -0.493 61.746 62.300 -0.102 0.000 0.877 35 V CB 1.796 33.566 31.823 -0.088 0.000 0.996 35 V HN 0.919 nan 8.190 nan 0.000 0.425 36 G N 3.762 112.554 108.800 -0.014 0.000 2.461 36 G HA2 0.764 4.725 3.960 0.002 0.000 0.323 36 G HA3 0.764 4.725 3.960 0.002 0.000 0.323 36 G C -0.900 174.053 174.900 0.088 0.000 1.229 36 G CA -0.748 44.365 45.100 0.022 0.000 0.941 36 G HN 0.609 nan 8.290 nan 0.000 0.477 37 R N 2.381 122.915 120.500 0.057 0.000 2.686 37 R HA 0.456 4.797 4.340 0.002 0.000 0.286 37 R C -2.481 173.858 176.300 0.066 0.000 0.969 37 R CA -1.459 54.680 56.100 0.065 0.000 0.898 37 R CB 2.717 33.031 30.300 0.023 0.000 1.183 37 R HN 0.343 nan 8.270 nan 0.000 0.456 38 P HA 0.007 nan 4.420 nan 0.000 0.302 38 P C -0.752 176.569 177.300 0.036 0.000 1.301 38 P CA -0.558 62.581 63.100 0.066 0.000 0.745 38 P CB 0.325 32.080 31.700 0.091 0.000 1.331 52 S N -1.435 114.093 115.700 -0.286 0.000 2.565 52 S HA 0.707 5.178 4.470 0.002 0.000 0.274 52 S C -1.744 172.596 174.600 -0.434 0.000 1.144 52 S CA -0.842 57.232 58.200 -0.209 0.000 0.849 52 S CB 1.361 64.500 63.200 -0.102 0.000 1.103 52 S HN 0.071 nan 8.310 nan 0.000 0.455 53 Y N -0.307 119.965 120.300 -0.046 0.000 2.576 53 Y HA 0.810 5.361 4.550 0.002 0.000 0.346 53 Y C -0.228 175.598 175.900 -0.124 0.000 1.018 53 Y CA -1.014 57.046 58.100 -0.068 0.000 1.050 53 Y CB 2.064 40.486 38.460 -0.063 0.000 1.280 53 Y HN 0.710 nan 8.280 nan 0.000 0.474 54 V N 0.860 120.732 119.914 -0.071 0.000 2.914 54 V HA 0.765 4.886 4.120 0.002 0.000 0.314 54 V C 0.502 176.403 176.094 -0.321 0.000 1.084 54 V CA -0.249 61.901 62.300 -0.250 0.000 0.963 54 V CB 1.330 32.871 31.823 -0.471 0.000 1.025 54 V HN 1.093 nan 8.190 nan 0.000 0.432 55 G N 2.871 111.574 108.800 -0.161 0.000 2.611 55 G HA2 -0.301 3.660 3.960 0.002 0.000 0.301 55 G HA3 -0.301 3.660 3.960 0.002 0.000 0.301 55 G C 0.637 175.514 174.900 -0.039 0.000 1.233 55 G CA 0.816 45.899 45.100 -0.028 0.000 0.993 55 G HN 0.688 nan 8.290 nan 0.000 0.553 56 D N 1.647 122.042 120.400 -0.009 0.000 2.123 56 D HA -0.098 4.543 4.640 0.002 0.000 0.196 56 D C 2.457 178.741 176.300 -0.027 0.000 0.992 56 D CA 1.810 55.809 54.000 -0.003 0.000 0.833 56 D CB -0.267 40.546 40.800 0.023 0.000 0.954 56 D HN 0.690 nan 8.370 nan 0.000 0.455 57 E N 1.497 121.679 120.200 -0.030 0.000 2.110 57 E HA -0.136 4.215 4.350 0.002 0.000 0.193 57 E C 2.101 178.660 176.600 -0.068 0.000 0.988 57 E CA 0.955 57.343 56.400 -0.020 0.000 0.804 57 E CB -0.626 29.117 29.700 0.071 0.000 0.745 57 E HN 0.215 nan 8.360 nan 0.000 0.458 58 A N 1.458 124.255 122.820 -0.038 0.000 1.933 58 A HA -0.201 4.120 4.320 0.002 0.000 0.218 58 A C 2.219 179.748 177.584 -0.091 0.000 1.175 58 A CA 1.585 53.594 52.037 -0.048 0.000 0.628 58 A CB -0.511 18.468 19.000 -0.036 0.000 0.814 58 A HN 0.269 nan 8.150 nan 0.000 0.444 59 Q N -0.617 119.139 119.800 -0.075 0.000 2.230 59 Q HA -0.052 4.289 4.340 0.002 0.000 0.202 59 Q C 2.321 178.281 176.000 -0.066 0.000 0.963 59 Q CA 1.224 56.989 55.803 -0.064 0.000 0.866 59 Q CB -0.078 28.636 28.738 -0.040 0.000 0.931 59 Q HN 0.626 nan 8.270 nan 0.000 0.452 60 S N 1.039 116.693 115.700 -0.078 0.000 2.368 60 S HA -0.097 4.374 4.470 0.002 0.000 0.225 60 S C 1.163 175.698 174.600 -0.108 0.000 1.030 60 S CA 1.214 59.366 58.200 -0.081 0.000 0.999 60 S CB 0.040 63.188 63.200 -0.086 0.000 0.844 60 S HN 0.282 nan 8.310 nan 0.000 0.459 61 K N 1.270 121.570 120.400 -0.166 0.000 2.493 61 K HA 0.164 4.485 4.320 0.002 0.000 0.207 61 K C 1.445 177.961 176.600 -0.139 0.000 1.033 61 K CA -0.244 55.929 56.287 -0.190 0.000 1.161 61 K CB 0.250 32.538 32.500 -0.353 0.000 0.873 61 K HN 0.334 nan 8.250 nan 0.000 0.491 62 R N 0.371 120.812 120.500 -0.098 0.000 2.226 62 R HA -0.149 4.192 4.340 0.002 0.000 0.246 62 R C 1.726 177.994 176.300 -0.053 0.000 1.161 62 R CA 1.745 57.803 56.100 -0.069 0.000 0.997 62 R CB -0.876 29.395 30.300 -0.049 0.000 0.870 62 R HN 0.212 nan 8.270 nan 0.000 0.465 63 G N 2.568 111.335 108.800 -0.054 0.000 2.422 63 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 63 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 63 G C 1.533 176.412 174.900 -0.036 0.000 1.146 63 G CA 0.982 46.058 45.100 -0.039 0.000 0.769 63 G HN 0.575 nan 8.290 nan 0.000 0.547 64 I N -2.039 118.501 120.570 -0.050 0.000 3.941 64 I HA 0.524 4.695 4.170 0.002 0.000 0.335 64 I C -0.437 175.666 176.117 -0.023 0.000 1.402 64 I CA -0.360 60.919 61.300 -0.034 0.000 1.112 64 I CB 0.162 38.138 38.000 -0.039 0.000 1.043 64 I HN -0.136 nan 8.210 nan 0.000 0.395 65 L N 0.441 121.645 121.223 -0.031 0.000 2.370 65 L HA 0.531 4.872 4.340 0.002 0.000 0.266 65 L C -0.352 176.510 176.870 -0.013 0.000 1.002 65 L CA -0.672 54.161 54.840 -0.011 0.000 0.818 65 L CB 2.213 44.261 42.059 -0.019 0.000 1.325 65 L HN -0.083 nan 8.230 nan 0.000 0.418 66 T N 3.606 118.158 114.554 -0.004 0.000 2.727 66 T HA 0.475 4.826 4.350 0.002 0.000 0.298 66 T C -0.005 174.679 174.700 -0.026 0.000 0.942 66 T CA -0.309 61.785 62.100 -0.010 0.000 0.997 66 T CB 0.101 68.968 68.868 -0.003 0.000 0.917 66 T HN 0.235 nan 8.240 nan 0.000 0.487 67 L N 4.098 125.294 121.223 -0.044 0.000 2.326 67 L HA 0.542 4.883 4.340 0.002 0.000 0.278 67 L C 0.486 177.296 176.870 -0.100 0.000 1.092 67 L CA -0.464 54.322 54.840 -0.091 0.000 0.810 67 L CB 0.808 42.795 42.059 -0.121 0.000 1.153 67 L HN 0.412 nan 8.230 nan 0.000 0.439 68 K N 2.246 122.556 120.400 -0.150 0.000 2.469 68 K HA 0.452 4.773 4.320 0.002 0.000 0.254 68 K C -1.662 174.811 176.600 -0.211 0.000 0.939 68 K CA -0.747 55.472 56.287 -0.113 0.000 0.812 68 K CB 2.378 34.841 32.500 -0.062 0.000 1.301 68 K HN 0.231 nan 8.250 nan 0.000 0.433 69 Y N 2.647 122.893 120.300 -0.090 0.000 2.385 69 Y HA 0.152 4.703 4.550 0.001 0.000 0.341 69 Y C -1.355 174.455 175.900 -0.150 0.000 0.965 69 Y CA -1.720 56.309 58.100 -0.117 0.000 1.180 69 Y CB 1.015 39.402 38.460 -0.123 0.000 1.139 69 Y HN 0.494 nan 8.280 nan 0.000 0.502 70 P HA -0.079 nan 4.420 nan 0.000 0.223 70 P C 0.020 177.193 177.300 -0.212 0.000 1.151 70 P CA 1.284 64.277 63.100 -0.178 0.000 0.787 70 P CB 0.899 32.446 31.700 -0.254 0.000 0.788 71 I N 0.783 121.270 120.570 -0.138 0.000 2.355 71 I HA 0.233 4.404 4.170 0.002 0.000 0.288 71 I C 0.058 176.102 176.117 -0.122 0.000 0.999 71 I CA -0.612 60.601 61.300 -0.145 0.000 1.163 71 I CB 1.438 39.364 38.000 -0.124 0.000 1.316 71 I HN -0.230 nan 8.210 nan 0.000 0.454 72 E N 5.609 125.727 120.200 -0.136 0.000 2.133 72 E HA 0.326 4.677 4.350 0.002 0.000 0.274 72 E C -0.545 175.971 176.600 -0.140 0.000 0.930 72 E CA -0.657 55.614 56.400 -0.216 0.000 0.770 72 E CB 0.728 30.326 29.700 -0.172 0.000 1.104 72 E HN 0.478 nan 8.360 nan 0.000 0.403 73 H N 2.044 121.070 119.070 -0.074 0.000 2.713 73 H HA -0.222 4.334 4.556 0.001 0.000 0.311 73 H C 1.069 176.390 175.328 -0.011 0.000 1.175 73 H CA 1.113 57.127 56.048 -0.055 0.000 1.143 73 H CB -1.464 28.267 29.762 -0.050 0.000 1.434 73 H HN 1.077 nan 8.280 nan 0.000 0.418 74 G N -0.848 107.980 108.800 0.046 0.000 2.184 74 G HA2 -0.307 3.654 3.960 0.002 0.000 0.264 74 G HA3 -0.307 3.654 3.960 0.002 0.000 0.264 74 G C 0.175 175.102 174.900 0.045 0.000 0.975 74 G CA 0.367 45.501 45.100 0.057 0.000 0.642 74 G HN 0.417 nan 8.290 nan 0.000 0.536 75 I N 1.456 122.047 120.570 0.035 0.000 2.378 75 I HA 0.432 4.603 4.170 0.002 0.000 0.291 75 I C 0.944 177.017 176.117 -0.074 0.000 0.992 75 I CA -1.973 59.339 61.300 0.020 0.000 1.154 75 I CB 1.315 39.354 38.000 0.065 0.000 1.315 75 I HN 0.012 nan 8.210 nan 0.000 0.448 76 I N 5.906 126.388 120.570 -0.146 0.000 2.587 76 I HA -0.022 4.149 4.170 0.002 0.000 0.284 76 I C 1.399 177.236 176.117 -0.467 0.000 1.134 76 I CA 0.383 61.425 61.300 -0.431 0.000 1.410 76 I CB 0.560 38.102 38.000 -0.764 0.000 1.392 76 I HN 0.751 nan 8.210 nan 0.000 0.545 77 T N 0.848 115.150 114.554 -0.419 0.000 2.955 77 T HA 0.091 4.442 4.350 0.002 0.000 0.251 77 T C 0.686 175.194 174.700 -0.320 0.000 1.002 77 T CA -0.194 61.748 62.100 -0.263 0.000 0.970 77 T CB 0.184 68.985 68.868 -0.111 0.000 1.091 77 T HN 0.437 nan 8.240 nan 0.000 0.495 78 N N 0.095 118.533 118.700 -0.436 0.000 2.564 78 N HA 0.260 5.001 4.740 0.002 0.000 0.248 78 N C -0.512 174.744 175.510 -0.423 0.000 0.986 78 N CA -0.627 52.242 53.050 -0.301 0.000 0.921 78 N CB 0.774 39.156 38.487 -0.176 0.000 1.136 78 N HN 0.350 nan 8.380 nan 0.000 0.509 79 W N 1.774 123.076 121.300 0.004 0.000 2.418 79 W HA -0.000 4.661 4.660 0.002 0.000 0.292 79 W C 1.676 178.209 176.519 0.023 0.000 1.213 79 W CA 0.170 57.528 57.345 0.022 0.000 1.283 79 W CB 0.196 29.699 29.460 0.071 0.000 1.119 79 W HN 0.436 nan 8.180 nan 0.000 0.542 80 D N 0.471 120.982 120.400 0.185 0.000 2.104 80 D HA -0.185 4.456 4.640 0.002 0.000 0.194 80 D C 1.413 177.743 176.300 0.048 0.000 0.994 80 D CA 1.746 55.816 54.000 0.118 0.000 0.830 80 D CB -0.545 40.302 40.800 0.077 0.000 0.959 80 D HN 0.167 nan 8.370 nan 0.000 0.452 81 D N -0.166 120.217 120.400 -0.028 0.000 2.183 81 D HA -0.076 4.565 4.640 0.002 0.000 0.203 81 D C 1.981 178.193 176.300 -0.146 0.000 0.969 81 D CA 0.267 54.221 54.000 -0.076 0.000 0.842 81 D CB -0.209 40.528 40.800 -0.105 0.000 0.957 81 D HN 0.071 nan 8.370 nan 0.000 0.484 82 M N 1.045 120.492 119.600 -0.255 0.000 2.108 82 M HA -0.152 4.329 4.480 0.002 0.000 0.261 82 M C 1.819 177.876 176.300 -0.406 0.000 1.066 82 M CA 1.472 56.452 55.300 -0.533 0.000 1.107 82 M CB -0.305 31.846 32.600 -0.749 0.000 1.356 82 M HN -0.098 nan 8.290 nan 0.000 0.406 83 E N -0.633 119.591 120.200 0.039 0.000 2.130 83 E HA -0.232 4.119 4.350 0.002 0.000 0.196 83 E C 1.773 178.618 176.600 0.408 0.000 0.998 83 E CA 1.316 57.967 56.400 0.419 0.000 0.806 83 E CB 0.099 30.022 29.700 0.371 0.000 0.738 83 E HN 0.337 nan 8.360 nan 0.000 0.459 84 K N 0.228 120.741 120.400 0.187 0.000 2.097 84 K HA -0.102 4.219 4.320 0.002 0.000 0.205 84 K C 2.059 178.782 176.600 0.206 0.000 1.050 84 K CA 0.618 57.022 56.287 0.195 0.000 0.938 84 K CB -0.211 32.328 32.500 0.065 0.000 0.718 84 K HN 0.239 nan 8.250 nan 0.000 0.442 85 I N -0.046 120.544 120.570 0.034 0.000 2.179 85 I HA -0.261 3.910 4.170 0.002 0.000 0.242 85 I C 2.233 178.426 176.117 0.127 0.000 1.088 85 I CA 1.230 62.547 61.300 0.027 0.000 1.357 85 I CB -0.982 36.869 38.000 -0.248 0.000 1.051 85 I HN 0.198 nan 8.210 nan 0.000 0.409 86 W N 0.524 121.852 121.300 0.046 0.000 2.388 86 W HA -0.173 4.488 4.660 0.003 0.000 0.294 86 W C 2.775 179.137 176.519 -0.263 0.000 1.212 86 W CA 1.157 58.322 57.345 -0.301 0.000 1.271 86 W CB -1.505 27.709 29.460 -0.410 0.000 1.126 86 W HN 0.355 nan 8.180 nan 0.000 0.535 87 H N -1.123 118.186 119.070 0.399 0.000 2.321 87 H HA -0.223 4.334 4.556 0.002 0.000 0.300 87 H C 2.241 177.827 175.328 0.430 0.000 1.087 87 H CA 2.686 59.105 56.048 0.618 0.000 1.319 87 H CB -0.507 29.641 29.762 0.643 0.000 1.379 87 H HN 0.099 nan 8.280 nan 0.000 0.501 88 H N -0.826 118.389 119.070 0.242 0.000 2.387 88 H HA -0.082 4.475 4.556 0.002 0.000 0.299 88 H C 2.013 177.296 175.328 -0.075 0.000 1.090 88 H CA 2.106 58.183 56.048 0.049 0.000 1.332 88 H CB -0.212 29.526 29.762 -0.040 0.000 1.386 88 H HN 0.352 nan 8.280 nan 0.000 0.516 89 T N -0.001 114.554 114.554 0.001 0.000 2.643 89 T HA -0.162 4.189 4.350 0.002 0.000 0.264 89 T C 1.796 176.369 174.700 -0.213 0.000 1.045 89 T CA 1.764 63.817 62.100 -0.079 0.000 1.155 89 T CB -0.602 68.186 68.868 -0.134 0.000 0.863 89 T HN 0.279 nan 8.240 nan 0.000 0.420 90 F N -0.264 119.555 119.950 -0.220 0.000 2.051 90 F HA -0.089 4.439 4.527 0.002 0.000 0.296 90 F C 2.337 177.876 175.800 -0.435 0.000 1.122 90 F CA 1.139 58.890 58.000 -0.416 0.000 1.201 90 F CB -0.460 38.141 39.000 -0.665 0.000 0.978 90 F HN 0.175 nan 8.300 nan 0.000 0.472 91 Y N 0.015 120.300 120.300 -0.024 0.000 2.138 91 Y HA -0.141 4.410 4.550 0.002 0.000 0.286 91 Y C 2.222 178.035 175.900 -0.144 0.000 1.115 91 Y CA 1.605 59.641 58.100 -0.106 0.000 1.105 91 Y CB -0.911 37.410 38.460 -0.232 0.000 1.004 91 Y HN -0.045 nan 8.280 nan 0.000 0.494 92 N N -0.323 118.318 118.700 -0.097 0.000 2.080 92 N HA -0.155 4.586 4.740 0.002 0.000 0.189 92 N C 1.668 176.998 175.510 -0.300 0.000 1.036 92 N CA 1.356 54.253 53.050 -0.255 0.000 0.846 92 N CB -0.042 38.127 38.487 -0.530 0.000 1.015 92 N HN 0.228 nan 8.380 nan 0.000 0.423 93 E N 0.790 120.735 120.200 -0.424 0.000 2.028 93 E HA -0.026 4.325 4.350 0.002 0.000 0.190 93 E C 2.036 178.570 176.600 -0.110 0.000 0.984 93 E CA 0.877 57.114 56.400 -0.271 0.000 0.800 93 E CB -0.260 29.289 29.700 -0.253 0.000 0.758 93 E HN 0.393 nan 8.360 nan 0.000 0.448 94 L N 0.134 121.302 121.223 -0.091 0.000 2.477 94 L HA 0.136 4.477 4.340 0.002 0.000 0.220 94 L C 0.014 176.933 176.870 0.082 0.000 1.106 94 L CA -0.119 54.713 54.840 -0.013 0.000 0.851 94 L CB 0.077 42.054 42.059 -0.136 0.000 0.994 94 L HN -0.053 nan 8.230 nan 0.000 0.462 95 R N 0.578 121.094 120.500 0.027 0.000 3.209 95 R HA -0.115 4.226 4.340 0.002 0.000 0.252 95 R C -0.717 175.630 176.300 0.078 0.000 0.958 95 R CA 0.745 56.882 56.100 0.062 0.000 0.651 95 R CB -2.593 27.748 30.300 0.068 0.000 1.142 95 R HN 0.327 nan 8.270 nan 0.000 0.441 96 V N -3.865 116.059 119.914 0.017 0.000 3.007 96 V HA 0.935 5.056 4.120 0.002 0.000 0.311 96 V C 0.014 176.059 176.094 -0.082 0.000 1.120 96 V CA -0.766 61.548 62.300 0.024 0.000 0.980 96 V CB 2.688 34.477 31.823 -0.056 0.000 1.033 96 V HN 0.365 nan 8.190 nan 0.000 0.429 97 A N 3.690 126.534 122.820 0.039 0.000 2.350 97 A HA 0.702 5.023 4.320 0.002 0.000 0.293 97 A C -1.404 176.117 177.584 -0.104 0.000 1.231 97 A CA -1.358 50.670 52.037 -0.016 0.000 0.883 97 A CB 0.247 19.283 19.000 0.061 0.000 1.133 97 A HN 0.821 nan 8.150 nan 0.000 0.533 98 P HA -0.261 nan 4.420 nan 0.000 0.217 98 P C 1.411 178.550 177.300 -0.267 0.000 1.151 98 P CA 1.681 64.404 63.100 -0.629 0.000 0.849 98 P CB 0.189 31.380 31.700 -0.849 0.000 0.787 99 E N 0.353 120.477 120.200 -0.126 0.000 2.401 99 E HA -0.205 4.146 4.350 0.002 0.000 0.199 99 E C 0.738 177.272 176.600 -0.110 0.000 1.023 99 E CA 1.342 57.697 56.400 -0.076 0.000 0.859 99 E CB -0.569 29.119 29.700 -0.020 0.000 0.780 99 E HN 0.285 nan 8.360 nan 0.000 0.523 100 E N -0.026 120.082 120.200 -0.153 0.000 2.501 100 E HA 0.158 4.509 4.350 0.002 0.000 0.201 100 E C -0.578 175.709 176.600 -0.523 0.000 1.016 100 E CA -0.001 56.210 56.400 -0.315 0.000 0.920 100 E CB 0.383 29.852 29.700 -0.384 0.000 1.023 100 E HN 0.298 nan 8.360 nan 0.000 0.474 101 H N -0.444 118.533 119.070 -0.155 0.000 2.667 101 H HA 0.307 4.864 4.556 0.002 0.000 0.353 101 H C -2.532 172.654 175.328 -0.237 0.000 1.072 101 H CA -2.376 53.584 56.048 -0.148 0.000 1.214 101 H CB 1.682 31.399 29.762 -0.076 0.000 1.600 101 H HN -0.116 nan 8.280 nan 0.000 0.527 102 P HA 0.062 nan 4.420 nan 0.000 0.271 102 P C -0.384 176.754 177.300 -0.270 0.000 1.216 102 P CA 0.158 62.865 63.100 -0.656 0.000 0.776 102 P CB 0.711 31.612 31.700 -1.332 0.000 0.881 103 T N 3.736 118.216 114.554 -0.125 0.000 2.812 103 T HA 0.413 4.764 4.350 0.002 0.000 0.282 103 T C -0.462 174.479 174.700 0.402 0.000 0.990 103 T CA -0.483 61.711 62.100 0.156 0.000 0.960 103 T CB 0.450 69.343 68.868 0.042 0.000 0.948 103 T HN 0.233 nan 8.240 nan 0.000 0.438 104 L N 5.137 126.584 121.223 0.374 0.000 2.272 104 L HA 0.596 4.937 4.340 0.002 0.000 0.289 104 L C -1.090 175.845 176.870 0.108 0.000 1.032 104 L CA -0.694 54.325 54.840 0.299 0.000 0.810 104 L CB 0.417 42.568 42.059 0.153 0.000 1.205 104 L HN 0.508 nan 8.230 nan 0.000 0.422 105 L N 3.681 124.948 121.223 0.073 0.000 2.330 105 L HA 0.606 4.947 4.340 0.002 0.000 0.271 105 L C 0.265 177.153 176.870 0.029 0.000 1.013 105 L CA -0.623 54.229 54.840 0.020 0.000 0.816 105 L CB 2.200 44.233 42.059 -0.044 0.000 1.287 105 L HN 0.563 nan 8.230 nan 0.000 0.435 106 T N -1.225 113.356 114.554 0.046 0.000 2.950 106 T HA 0.716 5.067 4.350 0.002 0.000 0.288 106 T C -0.696 174.031 174.700 0.046 0.000 1.035 106 T CA -0.696 61.421 62.100 0.028 0.000 1.028 106 T CB 2.243 71.127 68.868 0.026 0.000 1.109 106 T HN 0.783 nan 8.240 nan 0.000 0.514 107 E N 0.329 120.540 120.200 0.019 0.000 2.413 107 E HA 0.632 4.983 4.350 0.002 0.000 0.277 107 E C -0.917 175.678 176.600 -0.009 0.000 0.958 107 E CA -1.601 54.816 56.400 0.029 0.000 0.779 107 E CB 1.521 31.244 29.700 0.037 0.000 1.278 107 E HN 0.883 nan 8.360 nan 0.000 0.456 108 A N 2.119 124.937 122.820 -0.004 0.000 2.425 108 A HA 0.429 4.750 4.320 0.002 0.000 0.242 108 A C -2.050 175.455 177.584 -0.132 0.000 1.077 108 A CA -1.081 50.919 52.037 -0.062 0.000 0.781 108 A CB -0.364 18.645 19.000 0.015 0.000 1.020 108 A HN 0.548 nan 8.150 nan 0.000 0.494 109 P HA 0.220 nan 4.420 nan 0.000 0.271 109 P C 0.195 177.400 177.300 -0.158 0.000 1.218 109 P CA 0.172 63.120 63.100 -0.252 0.000 0.780 109 P CB 0.590 32.063 31.700 -0.378 0.000 0.901 110 L N -2.375 118.811 121.223 -0.062 0.000 4.291 110 L HA -0.243 4.098 4.340 0.002 0.000 0.413 110 L C 0.524 177.409 176.870 0.025 0.000 1.162 110 L CA 0.119 54.959 54.840 -0.001 0.000 0.961 110 L CB -2.133 39.938 42.059 0.021 0.000 2.095 110 L HN 0.525 nan 8.230 nan 0.000 0.838 111 N N 2.133 120.845 118.700 0.021 0.000 2.468 111 N HA 0.282 5.023 4.740 0.002 0.000 0.265 111 N C -2.062 173.490 175.510 0.071 0.000 1.199 111 N CA -0.924 52.159 53.050 0.056 0.000 0.928 111 N CB 0.743 39.265 38.487 0.058 0.000 1.059 111 N HN -0.031 nan 8.380 nan 0.000 0.467 112 P HA -0.019 nan 4.420 nan 0.000 0.264 112 P C 0.327 177.680 177.300 0.088 0.000 1.183 112 P CA -0.061 63.091 63.100 0.087 0.000 0.763 112 P CB 0.483 32.245 31.700 0.103 0.000 0.807 113 K N 2.714 123.154 120.400 0.067 0.000 2.152 113 K HA -0.150 4.171 4.320 0.002 0.000 0.206 113 K C 1.822 178.458 176.600 0.060 0.000 1.048 113 K CA 1.699 58.022 56.287 0.060 0.000 0.933 113 K CB -1.169 31.359 32.500 0.048 0.000 0.721 113 K HN 0.495 nan 8.250 nan 0.000 0.447 114 A N 2.295 125.151 122.820 0.060 0.000 1.908 114 A HA -0.249 4.072 4.320 0.002 0.000 0.218 114 A C 2.001 179.602 177.584 0.029 0.000 1.181 114 A CA 2.053 54.112 52.037 0.037 0.000 0.627 114 A CB -0.646 18.382 19.000 0.047 0.000 0.818 114 A HN 0.328 nan 8.150 nan 0.000 0.445 115 N N -0.737 118.042 118.700 0.132 0.000 2.084 115 N HA -0.134 4.607 4.740 0.002 0.000 0.190 115 N C 1.833 177.466 175.510 0.206 0.000 1.030 115 N CA 1.535 54.749 53.050 0.273 0.000 0.849 115 N CB -0.378 38.343 38.487 0.391 0.000 1.012 115 N HN 0.553 nan 8.380 nan 0.000 0.423 116 R N 0.954 121.542 120.500 0.147 0.000 2.105 116 R HA -0.076 4.265 4.340 0.002 0.000 0.239 116 R C 1.647 177.983 176.300 0.061 0.000 1.135 116 R CA 1.307 57.470 56.100 0.105 0.000 0.967 116 R CB 0.026 30.366 30.300 0.068 0.000 0.861 116 R HN 0.396 nan 8.270 nan 0.000 0.442 117 E N -0.131 120.090 120.200 0.036 0.000 2.028 117 E HA -0.176 4.175 4.350 0.002 0.000 0.191 117 E C 1.978 178.556 176.600 -0.037 0.000 0.988 117 E CA 0.798 57.214 56.400 0.027 0.000 0.799 117 E CB 0.056 29.768 29.700 0.020 0.000 0.755 117 E HN 0.075 nan 8.360 nan 0.000 0.447 118 K N 0.766 121.052 120.400 -0.191 0.000 2.032 118 K HA -0.148 4.173 4.320 0.002 0.000 0.209 118 K C 2.106 178.590 176.600 -0.192 0.000 1.048 118 K CA 1.080 57.113 56.287 -0.423 0.000 0.927 118 K CB -0.363 31.380 32.500 -1.261 0.000 0.712 118 K HN 0.165 nan 8.250 nan 0.000 0.441 119 M N 0.370 119.979 119.600 0.015 0.000 2.073 119 M HA -0.223 4.258 4.480 0.002 0.000 0.258 119 M C 1.895 178.192 176.300 -0.006 0.000 1.070 119 M CA 2.100 57.551 55.300 0.253 0.000 1.103 119 M CB -0.308 32.474 32.600 0.302 0.000 1.321 119 M HN 0.083 nan 8.290 nan 0.000 0.405 120 T N -0.146 114.371 114.554 -0.061 0.000 2.684 120 T HA -0.274 4.078 4.350 0.002 0.000 0.267 120 T C 1.601 176.164 174.700 -0.229 0.000 1.036 120 T CA 1.903 63.888 62.100 -0.191 0.000 1.148 120 T CB -0.386 68.460 68.868 -0.038 0.000 0.863 120 T HN 0.541 nan 8.240 nan 0.000 0.436 121 Q N 0.215 119.979 119.800 -0.061 0.000 2.096 121 Q HA -0.099 4.242 4.340 0.002 0.000 0.204 121 Q C 2.285 178.305 176.000 0.033 0.000 0.982 121 Q CA 1.468 57.284 55.803 0.021 0.000 0.850 121 Q CB -0.310 28.501 28.738 0.122 0.000 0.901 121 Q HN 0.541 nan 8.270 nan 0.000 0.422 122 I N -0.038 120.577 120.570 0.075 0.000 2.226 122 I HA -0.294 3.877 4.170 0.002 0.000 0.245 122 I C 2.373 178.607 176.117 0.195 0.000 1.100 122 I CA 0.738 62.153 61.300 0.193 0.000 1.374 122 I CB -0.219 38.036 38.000 0.426 0.000 1.057 122 I HN 0.380 nan 8.210 nan 0.000 0.413 123 M N -0.169 119.436 119.600 0.007 0.000 2.080 123 M HA -0.217 4.264 4.480 0.002 0.000 0.260 123 M C 2.383 178.648 176.300 -0.059 0.000 1.068 123 M CA 2.129 57.379 55.300 -0.083 0.000 1.109 123 M CB -1.047 31.263 32.600 -0.483 0.000 1.342 123 M HN 0.132 nan 8.290 nan 0.000 0.405 124 F N 0.430 120.299 119.950 -0.134 0.000 2.149 124 F HA -0.081 4.447 4.527 0.002 0.000 0.294 124 F C 2.461 178.238 175.800 -0.037 0.000 1.095 124 F CA 1.110 59.010 58.000 -0.167 0.000 1.276 124 F CB -0.899 37.788 39.000 -0.522 0.000 1.023 124 F HN 0.253 nan 8.300 nan 0.000 0.480 125 E N -1.029 119.282 120.200 0.184 0.000 2.158 125 E HA -0.126 4.225 4.350 0.002 0.000 0.191 125 E C 2.120 178.757 176.600 0.063 0.000 0.982 125 E CA 1.557 58.048 56.400 0.151 0.000 0.823 125 E CB -0.131 29.673 29.700 0.173 0.000 0.766 125 E HN 0.366 nan 8.360 nan 0.000 0.468 126 T N -1.950 112.603 114.554 -0.001 0.000 3.023 126 T HA 0.055 4.406 4.350 0.002 0.000 0.249 126 T C 1.087 175.592 174.700 -0.326 0.000 1.050 126 T CA 0.081 62.066 62.100 -0.192 0.000 1.088 126 T CB 0.017 68.699 68.868 -0.311 0.000 0.946 126 T HN 0.047 nan 8.240 nan 0.000 0.480 127 F N 1.123 121.147 119.950 0.123 0.000 2.678 127 F HA 0.459 4.987 4.527 0.001 0.000 0.305 127 F C 0.536 176.330 175.800 -0.008 0.000 1.090 127 F CA -0.827 57.217 58.000 0.074 0.000 1.272 127 F CB -0.123 38.900 39.000 0.038 0.000 1.060 127 F HN 0.010 nan 8.300 nan 0.000 0.576 128 N N 1.115 119.910 118.700 0.159 0.000 2.705 128 N HA -0.161 4.580 4.740 0.002 0.000 0.255 128 N C -0.500 175.061 175.510 0.084 0.000 1.008 128 N CA 0.692 53.820 53.050 0.130 0.000 0.742 128 N CB -1.389 37.151 38.487 0.089 0.000 0.906 128 N HN 0.187 nan 8.380 nan 0.000 0.541 129 V N -1.648 118.305 119.914 0.066 0.000 2.686 129 V HA 0.333 4.454 4.120 0.002 0.000 0.295 129 V C -0.552 175.586 176.094 0.073 0.000 1.055 129 V CA -1.051 61.224 62.300 -0.042 0.000 1.050 129 V CB 1.266 32.981 31.823 -0.180 0.000 0.984 129 V HN 0.058 nan 8.190 nan 0.000 0.482 130 P HA 0.105 nan 4.420 nan 0.000 0.219 130 P C 0.384 177.703 177.300 0.033 0.000 1.150 130 P CA 1.808 64.896 63.100 -0.020 0.000 0.814 130 P CB 0.374 32.001 31.700 -0.122 0.000 0.787 131 A N -0.701 122.090 122.820 -0.047 0.000 2.605 131 A HA 0.735 5.057 4.320 0.002 0.000 0.294 131 A C -0.813 176.726 177.584 -0.075 0.000 1.062 131 A CA -0.684 51.349 52.037 -0.005 0.000 0.682 131 A CB 1.080 19.874 19.000 -0.343 0.000 1.278 131 A HN 0.126 nan 8.150 nan 0.000 0.410 132 M N 0.076 119.812 119.600 0.226 0.000 2.683 132 M HA 0.899 5.380 4.480 0.002 0.000 0.274 132 M C -1.680 174.983 176.300 0.605 0.000 1.272 132 M CA -0.682 54.803 55.300 0.308 0.000 0.833 132 M CB 2.111 34.594 32.600 -0.195 0.000 1.708 132 M HN 1.124 nan 8.290 nan 0.000 0.463 133 Y N 0.273 120.798 120.300 0.375 0.000 2.482 133 Y HA 0.682 5.233 4.550 0.002 0.000 0.334 133 Y C -2.246 173.747 175.900 0.154 0.000 1.091 133 Y CA -0.793 57.451 58.100 0.239 0.000 1.027 133 Y CB 2.110 40.713 38.460 0.240 0.000 1.306 133 Y HN 0.665 nan 8.280 nan 0.000 0.446 134 V N 5.531 125.081 119.914 -0.606 0.000 2.384 134 V HA 0.860 4.981 4.120 0.002 0.000 0.287 134 V C -0.280 175.544 176.094 -0.451 0.000 1.020 134 V CA -0.252 61.836 62.300 -0.354 0.000 0.850 134 V CB 1.010 32.702 31.823 -0.218 0.000 0.987 134 V HN 0.869 nan 8.190 nan 0.000 0.436 135 A N 5.581 128.323 122.820 -0.130 0.000 2.356 135 A HA 0.861 5.183 4.320 0.002 0.000 0.323 135 A C -0.560 177.001 177.584 -0.037 0.000 1.119 135 A CA -0.730 51.300 52.037 -0.012 0.000 0.790 135 A CB 0.938 20.018 19.000 0.134 0.000 1.273 135 A HN 0.764 nan 8.150 nan 0.000 0.452 136 I N 2.039 122.578 120.570 -0.051 0.000 2.416 136 I HA 0.026 4.198 4.170 0.002 0.000 0.288 136 I C 1.391 177.454 176.117 -0.091 0.000 1.051 136 I CA -0.003 61.251 61.300 -0.076 0.000 1.375 136 I CB 1.280 39.223 38.000 -0.094 0.000 1.407 136 I HN 0.920 nan 8.210 nan 0.000 0.516 137 Q N 4.628 124.383 119.800 -0.075 0.000 2.029 137 Q HA -0.286 4.055 4.340 0.002 0.000 0.209 137 Q C 2.274 178.219 176.000 -0.091 0.000 0.999 137 Q CA 2.523 58.288 55.803 -0.063 0.000 0.857 137 Q CB -0.224 28.492 28.738 -0.036 0.000 0.926 137 Q HN 0.911 nan 8.270 nan 0.000 0.415 138 A N 0.091 122.844 122.820 -0.111 0.000 1.940 138 A HA -0.178 4.143 4.320 0.002 0.000 0.219 138 A C 2.322 179.796 177.584 -0.185 0.000 1.176 138 A CA 1.703 53.669 52.037 -0.118 0.000 0.631 138 A CB -0.728 18.204 19.000 -0.114 0.000 0.814 138 A HN 0.250 nan 8.150 nan 0.000 0.446 139 V N 0.061 119.825 119.914 -0.251 0.000 2.427 139 V HA -0.218 3.903 4.120 0.002 0.000 0.248 139 V C 2.497 178.241 176.094 -0.583 0.000 1.051 139 V CA 1.701 63.725 62.300 -0.460 0.000 1.048 139 V CB -0.797 30.739 31.823 -0.477 0.000 0.666 139 V HN 0.568 nan 8.190 nan 0.000 0.456 140 L N -0.025 121.014 121.223 -0.308 0.000 2.083 140 L HA -0.156 4.185 4.340 0.002 0.000 0.209 140 L C 2.627 179.429 176.870 -0.114 0.000 1.083 140 L CA 1.613 56.353 54.840 -0.167 0.000 0.752 140 L CB -0.721 41.291 42.059 -0.078 0.000 0.899 140 L HN 0.313 nan 8.230 nan 0.000 0.433 141 S N 0.187 115.822 115.700 -0.109 0.000 2.368 141 S HA -0.178 4.293 4.470 0.002 0.000 0.225 141 S C 1.881 176.446 174.600 -0.059 0.000 1.030 141 S CA 1.245 59.414 58.200 -0.051 0.000 0.999 141 S CB -0.341 62.836 63.200 -0.039 0.000 0.844 141 S HN 0.248 nan 8.310 nan 0.000 0.459 142 L N 0.850 121.990 121.223 -0.139 0.000 2.017 142 L HA -0.078 4.263 4.340 0.002 0.000 0.208 142 L C 1.967 178.826 176.870 -0.018 0.000 1.073 142 L CA 1.684 56.458 54.840 -0.110 0.000 0.745 142 L CB -0.667 41.277 42.059 -0.191 0.000 0.894 142 L HN 0.378 nan 8.230 nan 0.000 0.432 143 Y N -0.689 119.575 120.300 -0.060 0.000 2.128 143 Y HA -0.329 4.222 4.550 0.002 0.000 0.284 143 Y C 2.556 178.425 175.900 -0.052 0.000 1.154 143 Y CA 0.542 58.600 58.100 -0.070 0.000 1.149 143 Y CB -0.605 37.795 38.460 -0.100 0.000 0.976 143 Y HN 0.364 nan 8.280 nan 0.000 0.505 144 A N 0.073 122.963 122.820 0.117 0.000 2.032 144 A HA -0.265 4.056 4.320 0.002 0.000 0.221 144 A C 2.200 179.818 177.584 0.057 0.000 1.165 144 A CA 2.105 54.183 52.037 0.068 0.000 0.645 144 A CB -0.933 18.102 19.000 0.059 0.000 0.807 144 A HN 0.506 nan 8.150 nan 0.000 0.453 145 S N -1.728 114.004 115.700 0.054 0.000 2.593 145 S HA 0.389 4.860 4.470 0.002 0.000 0.217 145 S C 1.170 175.797 174.600 0.044 0.000 0.966 145 S CA 0.935 59.161 58.200 0.044 0.000 0.914 145 S CB -0.532 62.689 63.200 0.035 0.000 0.776 145 S HN 2.019 nan 8.310 nan 0.000 0.523 146 G N 0.911 109.744 108.800 0.054 0.000 2.248 146 G HA2 -0.225 3.736 3.960 0.002 0.000 0.263 146 G HA3 -0.225 3.736 3.960 0.002 0.000 0.263 146 G C -0.161 174.766 174.900 0.045 0.000 1.082 146 G CA -0.079 45.045 45.100 0.039 0.000 0.863 146 G HN 0.656 nan 8.290 nan 0.000 0.495 147 R N -1.469 119.076 120.500 0.075 0.000 2.740 147 R HA 0.686 5.027 4.340 0.002 0.000 0.273 147 R C 1.238 177.607 176.300 0.116 0.000 0.998 147 R CA -0.122 56.018 56.100 0.067 0.000 0.900 147 R CB 1.304 31.631 30.300 0.044 0.000 1.223 147 R HN 0.335 nan 8.270 nan 0.000 0.466 148 T N -3.178 111.419 114.554 0.072 0.000 2.985 148 T HA 0.195 4.547 4.350 0.002 0.000 0.254 148 T C 0.316 175.022 174.700 0.009 0.000 1.021 148 T CA 0.133 62.283 62.100 0.085 0.000 0.957 148 T CB 0.565 69.451 68.868 0.030 0.000 1.047 148 T HN 0.379 nan 8.240 nan 0.000 0.511 149 T N 0.913 115.472 114.554 0.009 0.000 2.886 149 T HA 0.734 5.085 4.350 0.002 0.000 0.292 149 T C -0.205 174.516 174.700 0.034 0.000 1.012 149 T CA -0.115 62.001 62.100 0.026 0.000 0.982 149 T CB 1.632 70.531 68.868 0.051 0.000 1.018 149 T HN 0.756 nan 8.240 nan 0.000 0.451 150 G N 1.419 110.238 108.800 0.033 0.000 2.341 150 G HA2 0.425 4.386 3.960 0.002 0.000 0.293 150 G HA3 0.425 4.386 3.960 0.002 0.000 0.293 150 G C -2.188 172.710 174.900 -0.003 0.000 1.298 150 G CA -0.799 44.312 45.100 0.018 0.000 0.868 150 G HN 0.867 nan 8.290 nan 0.000 0.540 151 I N 0.290 120.854 120.570 -0.009 0.000 2.466 151 I HA 0.684 4.855 4.170 0.002 0.000 0.289 151 I C -0.770 175.341 176.117 -0.011 0.000 1.026 151 I CA -1.091 60.196 61.300 -0.021 0.000 1.078 151 I CB 1.817 39.793 38.000 -0.040 0.000 1.249 151 I HN 0.389 nan 8.210 nan 0.000 0.429 152 V N 7.744 127.646 119.914 -0.019 0.000 2.427 152 V HA 0.313 4.434 4.120 0.002 0.000 0.286 152 V C -0.271 175.824 176.094 0.002 0.000 1.034 152 V CA -0.655 61.638 62.300 -0.012 0.000 0.893 152 V CB 1.511 33.314 31.823 -0.034 0.000 0.982 152 V HN 0.555 nan 8.190 nan 0.000 0.452 153 L N 4.612 125.841 121.223 0.011 0.000 2.264 153 L HA 0.578 4.919 4.340 0.002 0.000 0.287 153 L C -0.498 176.380 176.870 0.013 0.000 1.039 153 L CA 0.289 55.136 54.840 0.012 0.000 0.829 153 L CB 0.854 42.919 42.059 0.011 0.000 1.211 153 L HN 0.597 nan 8.230 nan 0.000 0.427 154 D N 2.921 123.337 120.400 0.026 0.000 2.392 154 D HA 0.359 5.000 4.640 0.002 0.000 0.228 154 D C -1.251 175.064 176.300 0.024 0.000 1.074 154 D CA 0.166 54.185 54.000 0.031 0.000 0.838 154 D CB 1.464 42.296 40.800 0.054 0.000 1.067 154 D HN 0.456 nan 8.370 nan 0.000 0.511 155 S N 2.076 117.777 115.700 0.003 0.000 2.659 155 S HA 0.722 5.193 4.470 0.002 0.000 0.312 155 S C 0.193 174.784 174.600 -0.015 0.000 1.114 155 S CA -0.527 57.665 58.200 -0.013 0.000 1.063 155 S CB 0.968 64.157 63.200 -0.020 0.000 0.996 155 S HN 0.519 nan 8.310 nan 0.000 0.478 156 G N 2.632 111.422 108.800 -0.017 0.000 3.341 156 G HA2 0.258 4.219 3.960 0.002 0.000 0.177 156 G HA3 0.258 4.219 3.960 0.002 0.000 0.177 156 G C 0.216 175.093 174.900 -0.037 0.000 1.236 156 G CA -0.055 45.027 45.100 -0.029 0.000 0.888 156 G HN 0.599 nan 8.290 nan 0.000 0.644 157 D N -1.480 118.890 120.400 -0.050 0.000 2.262 157 D HA 0.137 4.778 4.640 0.002 0.000 0.212 157 D C 2.175 178.418 176.300 -0.095 0.000 0.964 157 D CA 1.324 55.282 54.000 -0.071 0.000 0.875 157 D CB 0.067 40.819 40.800 -0.081 0.000 0.996 157 D HN 0.372 nan 8.370 nan 0.000 0.497 158 G N -0.638 108.107 108.800 -0.092 0.000 3.062 158 G HA2 0.369 4.330 3.960 0.002 0.000 0.228 158 G HA3 0.369 4.330 3.960 0.002 0.000 0.228 158 G C -0.086 174.839 174.900 0.042 0.000 1.094 158 G CA 0.464 45.509 45.100 -0.093 0.000 0.782 158 G HN 0.253 nan 8.290 nan 0.000 0.541 159 V N -3.159 116.759 119.914 0.007 0.000 3.242 159 V HA 0.781 4.902 4.120 0.002 0.000 0.298 159 V C -1.065 174.977 176.094 -0.087 0.000 1.352 159 V CA -0.929 61.349 62.300 -0.036 0.000 1.052 159 V CB 1.404 33.200 31.823 -0.045 0.000 1.101 159 V HN -0.089 nan 8.190 nan 0.000 0.446 160 T N 0.958 115.396 114.554 -0.193 0.000 2.881 160 T HA 0.750 5.101 4.350 0.002 0.000 0.290 160 T C -1.131 173.396 174.700 -0.288 0.000 1.000 160 T CA -0.300 61.704 62.100 -0.160 0.000 0.978 160 T CB 1.234 70.020 68.868 -0.137 0.000 0.997 160 T HN 0.944 nan 8.240 nan 0.000 0.443 161 H N 1.157 120.199 119.070 -0.045 0.000 2.747 161 H HA 0.517 5.075 4.556 0.002 0.000 0.371 161 H C -0.548 174.753 175.328 -0.045 0.000 1.161 161 H CA -0.697 55.325 56.048 -0.043 0.000 1.167 161 H CB 1.485 31.227 29.762 -0.035 0.000 1.732 161 H HN 0.487 nan 8.280 nan 0.000 0.544 162 N N 1.136 119.899 118.700 0.105 0.000 2.479 162 N HA 0.397 5.138 4.740 0.002 0.000 0.261 162 N C -1.630 173.902 175.510 0.037 0.000 0.979 162 N CA -0.395 52.678 53.050 0.038 0.000 0.930 162 N CB 1.643 40.130 38.487 0.000 0.000 1.172 162 N HN 0.107 nan 8.380 nan 0.000 0.499 163 V N 4.209 124.129 119.914 0.010 0.000 2.376 163 V HA 0.485 4.606 4.120 0.002 0.000 0.287 163 V C -2.188 173.888 176.094 -0.030 0.000 1.015 163 V CA -1.650 60.639 62.300 -0.019 0.000 0.834 163 V CB 1.442 33.233 31.823 -0.053 0.000 1.001 163 V HN 0.544 nan 8.190 nan 0.000 0.428 164 P HA 0.554 nan 4.420 nan 0.000 0.285 164 P C -0.928 176.367 177.300 -0.010 0.000 1.259 164 P CA -0.283 62.799 63.100 -0.030 0.000 0.794 164 P CB 1.801 33.472 31.700 -0.048 0.000 0.940 165 I N 3.421 123.996 120.570 0.009 0.000 2.533 165 I HA 0.352 4.523 4.170 0.002 0.000 0.290 165 I C -0.816 175.375 176.117 0.124 0.000 1.056 165 I CA -0.984 60.335 61.300 0.032 0.000 1.057 165 I CB 2.338 40.308 38.000 -0.049 0.000 1.240 165 I HN 0.330 nan 8.210 nan 0.000 0.423 166 Y N 5.361 125.670 120.300 0.015 0.000 2.331 166 Y HA 0.308 4.859 4.550 0.002 0.000 0.334 166 Y C 0.313 176.267 175.900 0.091 0.000 0.960 166 Y CA -0.435 57.686 58.100 0.036 0.000 1.130 166 Y CB 1.123 39.597 38.460 0.023 0.000 1.164 166 Y HN 0.687 nan 8.280 nan 0.000 0.458 167 E N 4.490 124.439 120.200 -0.418 0.000 2.269 167 E HA -0.305 4.047 4.350 0.002 0.000 0.223 167 E C 1.029 177.626 176.600 -0.004 0.000 1.244 167 E CA 0.977 57.195 56.400 -0.303 0.000 0.713 167 E CB -1.373 28.008 29.700 -0.532 0.000 1.178 167 E HN 1.242 nan 8.360 nan 0.000 0.370 168 G N -1.150 107.641 108.800 -0.015 0.000 2.253 168 G HA2 -0.353 3.608 3.960 0.002 0.000 0.251 168 G HA3 -0.353 3.608 3.960 0.002 0.000 0.251 168 G C -0.190 174.473 174.900 -0.394 0.000 0.998 168 G CA 0.483 45.517 45.100 -0.109 0.000 0.621 168 G HN 0.301 nan 8.290 nan 0.000 0.524 169 Y N 1.235 121.543 120.300 0.013 0.000 2.352 169 Y HA 0.695 5.246 4.550 0.002 0.000 0.339 169 Y C 0.706 176.609 175.900 0.005 0.000 0.992 169 Y CA -0.557 57.552 58.100 0.014 0.000 1.100 169 Y CB 1.814 40.293 38.460 0.031 0.000 1.192 169 Y HN 0.477 nan 8.280 nan 0.000 0.458 170 A N 4.336 127.194 122.820 0.063 0.000 2.520 170 A HA 0.285 4.606 4.320 0.002 0.000 0.245 170 A C -0.298 177.312 177.584 0.044 0.000 1.072 170 A CA -0.321 51.728 52.037 0.020 0.000 0.761 170 A CB -0.231 18.754 19.000 -0.025 0.000 1.004 170 A HN 0.848 nan 8.150 nan 0.000 0.499 171 L N 5.361 126.595 121.223 0.018 0.000 2.385 171 L HA 0.155 4.496 4.340 0.002 0.000 0.285 171 L C -1.398 175.447 176.870 -0.041 0.000 1.125 171 L CA -1.477 53.349 54.840 -0.023 0.000 0.890 171 L CB 0.724 42.764 42.059 -0.032 0.000 1.251 171 L HN 0.589 nan 8.230 nan 0.000 0.445 172 P HA -0.252 nan 4.420 nan 0.000 0.219 172 P C 1.166 178.526 177.300 0.101 0.000 1.161 172 P CA 1.601 64.697 63.100 -0.007 0.000 0.909 172 P CB 0.081 31.759 31.700 -0.038 0.000 0.793 173 H N -1.115 117.948 119.070 -0.011 0.000 2.389 173 H HA 0.101 4.658 4.556 0.002 0.000 0.299 173 H C 1.916 177.228 175.328 -0.028 0.000 1.081 173 H CA 1.211 57.248 56.048 -0.020 0.000 1.345 173 H CB -1.142 28.604 29.762 -0.027 0.000 1.393 173 H HN 0.131 nan 8.280 nan 0.000 0.520 174 A N 0.848 123.721 122.820 0.087 0.000 2.169 174 A HA 0.125 4.447 4.320 0.002 0.000 0.212 174 A C 1.213 178.802 177.584 0.009 0.000 1.153 174 A CA -0.232 51.817 52.037 0.020 0.000 0.756 174 A CB -0.465 18.523 19.000 -0.021 0.000 0.813 174 A HN 0.188 nan 8.150 nan 0.000 0.471 175 I N 1.494 122.079 120.570 0.025 0.000 2.815 175 I HA 0.013 4.184 4.170 0.002 0.000 0.291 175 I C 0.172 176.316 176.117 0.045 0.000 1.209 175 I CA 0.559 61.879 61.300 0.033 0.000 1.431 175 I CB 0.435 38.456 38.000 0.035 0.000 1.351 175 I HN 0.256 nan 8.210 nan 0.000 0.585 176 M N 6.174 125.811 119.600 0.060 0.000 2.591 176 M HA 0.516 4.997 4.480 0.002 0.000 0.306 176 M C -0.588 175.740 176.300 0.047 0.000 1.190 176 M CA -0.601 54.716 55.300 0.027 0.000 0.889 176 M CB 2.188 34.776 32.600 -0.020 0.000 1.728 176 M HN 0.543 nan 8.290 nan 0.000 0.458 177 R N 1.707 122.174 120.500 -0.055 0.000 2.686 177 R HA 0.830 5.171 4.340 0.002 0.000 0.283 177 R C -2.138 174.020 176.300 -0.237 0.000 0.978 177 R CA -0.639 55.313 56.100 -0.246 0.000 0.897 177 R CB 2.235 32.438 30.300 -0.162 0.000 1.192 177 R HN 0.838 nan 8.270 nan 0.000 0.457 178 L N 4.104 125.145 121.223 -0.302 0.000 2.504 178 L HA 0.367 4.708 4.340 0.002 0.000 0.265 178 L C -0.894 175.838 176.870 -0.230 0.000 0.975 178 L CA -0.610 54.096 54.840 -0.223 0.000 0.864 178 L CB 1.856 43.802 42.059 -0.188 0.000 1.212 178 L HN 0.756 nan 8.230 nan 0.000 0.416 179 D N 3.983 124.242 120.400 -0.235 0.000 2.403 179 D HA 0.097 4.738 4.640 0.002 0.000 0.260 179 D C -0.132 176.113 176.300 -0.092 0.000 1.243 179 D CA 0.694 54.556 54.000 -0.231 0.000 0.918 179 D CB -0.214 40.313 40.800 -0.455 0.000 0.939 179 D HN 0.270 nan 8.370 nan 0.000 0.507 180 L N -0.495 120.666 121.223 -0.104 0.000 2.341 180 L HA 0.706 5.047 4.340 0.002 0.000 0.278 180 L C -0.700 176.123 176.870 -0.079 0.000 1.005 180 L CA -0.327 54.463 54.840 -0.083 0.000 0.818 180 L CB 1.653 43.642 42.059 -0.118 0.000 1.259 180 L HN -0.062 nan 8.230 nan 0.000 0.418 181 A N 2.940 125.728 122.820 -0.053 0.000 2.588 181 A HA 0.581 4.902 4.320 0.002 0.000 0.309 181 A C 0.817 178.391 177.584 -0.016 0.000 1.173 181 A CA -0.111 51.902 52.037 -0.039 0.000 0.631 181 A CB -0.229 18.748 19.000 -0.039 0.000 1.364 181 A HN 1.006 nan 8.150 nan 0.000 0.526 182 G N -0.116 108.684 108.800 0.000 0.000 2.606 182 G HA2 -0.328 3.633 3.960 0.002 0.000 0.221 182 G HA3 -0.328 3.633 3.960 0.002 0.000 0.221 182 G C 1.466 176.365 174.900 -0.000 0.000 1.152 182 G CA 1.857 46.967 45.100 0.017 0.000 0.765 182 G HN 0.837 nan 8.290 nan 0.000 0.595 183 R N -0.042 120.433 120.500 -0.041 0.000 2.081 183 R HA -0.085 4.256 4.340 0.002 0.000 0.235 183 R C 2.234 178.521 176.300 -0.022 0.000 1.131 183 R CA 1.655 57.722 56.100 -0.055 0.000 0.960 183 R CB -0.244 29.980 30.300 -0.127 0.000 0.856 183 R HN 0.260 nan 8.270 nan 0.000 0.436 184 D N 0.283 120.673 120.400 -0.017 0.000 2.117 184 D HA -0.152 4.489 4.640 0.002 0.000 0.197 184 D C 1.827 178.156 176.300 0.048 0.000 0.987 184 D CA 0.908 54.911 54.000 0.006 0.000 0.829 184 D CB -0.085 40.704 40.800 -0.017 0.000 0.961 184 D HN 0.119 nan 8.370 nan 0.000 0.460 185 L N 0.597 121.848 121.223 0.046 0.000 2.046 185 L HA -0.137 4.204 4.340 0.002 0.000 0.208 185 L C 2.473 179.409 176.870 0.111 0.000 1.077 185 L CA 1.488 56.384 54.840 0.093 0.000 0.747 185 L CB -0.832 41.287 42.059 0.100 0.000 0.896 185 L HN 0.007 nan 8.230 nan 0.000 0.432 186 T N -1.137 113.453 114.554 0.060 0.000 2.737 186 T HA -0.162 4.189 4.350 0.002 0.000 0.265 186 T C 1.460 176.174 174.700 0.023 0.000 1.038 186 T CA 1.426 63.538 62.100 0.021 0.000 1.144 186 T CB -0.250 68.615 68.868 -0.005 0.000 0.866 186 T HN 0.300 nan 8.240 nan 0.000 0.434 187 D N 0.057 120.484 120.400 0.044 0.000 2.149 187 D HA -0.095 4.546 4.640 0.002 0.000 0.198 187 D C 1.649 178.007 176.300 0.095 0.000 0.990 187 D CA 0.983 55.016 54.000 0.056 0.000 0.839 187 D CB -0.318 40.516 40.800 0.057 0.000 0.948 187 D HN 0.421 nan 8.370 nan 0.000 0.460 188 Y N 0.907 121.206 120.300 -0.002 0.000 2.220 188 Y HA -0.088 4.463 4.550 0.001 0.000 0.291 188 Y C 2.084 177.984 175.900 0.001 0.000 1.129 188 Y CA 0.691 58.797 58.100 0.009 0.000 1.161 188 Y CB -0.445 38.029 38.460 0.024 0.000 0.997 188 Y HN -0.084 nan 8.280 nan 0.000 0.522 189 L N 0.360 121.545 121.223 -0.063 0.000 2.046 189 L HA -0.216 4.125 4.340 0.002 0.000 0.208 189 L C 2.476 179.247 176.870 -0.165 0.000 1.077 189 L CA 2.165 56.912 54.840 -0.155 0.000 0.747 189 L CB -0.857 41.152 42.059 -0.082 0.000 0.896 189 L HN 0.435 nan 8.230 nan 0.000 0.432 190 M N -0.848 118.686 119.600 -0.109 0.000 2.159 190 M HA -0.265 4.216 4.480 0.002 0.000 0.263 190 M C 2.346 178.636 176.300 -0.017 0.000 1.063 190 M CA 2.064 57.332 55.300 -0.053 0.000 1.110 190 M CB -0.191 32.402 32.600 -0.011 0.000 1.374 190 M HN 0.361 nan 8.290 nan 0.000 0.411 191 K N 0.979 121.330 120.400 -0.082 0.000 2.026 191 K HA -0.171 4.150 4.320 0.002 0.000 0.208 191 K C 1.789 178.295 176.600 -0.157 0.000 1.048 191 K CA 1.950 58.181 56.287 -0.095 0.000 0.929 191 K CB -0.526 31.920 32.500 -0.090 0.000 0.713 191 K HN 0.668 nan 8.250 nan 0.000 0.439 192 I N -1.285 119.097 120.570 -0.314 0.000 3.251 192 I HA -0.049 4.122 4.170 0.002 0.000 0.277 192 I C 1.570 177.603 176.117 -0.140 0.000 1.268 192 I CA 0.340 61.470 61.300 -0.284 0.000 1.449 192 I CB 0.023 37.746 38.000 -0.462 0.000 1.083 192 I HN 0.057 nan 8.210 nan 0.000 0.464 193 L N 1.837 123.024 121.223 -0.059 0.000 2.131 193 L HA -0.052 4.289 4.340 0.002 0.000 0.206 193 L C 2.773 179.726 176.870 0.139 0.000 1.087 193 L CA 2.400 57.298 54.840 0.097 0.000 0.767 193 L CB -0.796 41.375 42.059 0.186 0.000 0.917 193 L HN 0.551 nan 8.230 nan 0.000 0.441 194 T N -3.597 111.018 114.554 0.101 0.000 2.737 194 T HA -0.192 4.159 4.350 0.002 0.000 0.265 194 T C 1.663 176.350 174.700 -0.022 0.000 1.038 194 T CA 1.260 63.399 62.100 0.065 0.000 1.144 194 T CB -0.546 68.350 68.868 0.046 0.000 0.866 194 T HN 0.385 nan 8.240 nan 0.000 0.434 195 E N 0.985 121.157 120.200 -0.047 0.000 2.169 195 E HA -0.208 4.143 4.350 0.002 0.000 0.202 195 E C 2.271 178.807 176.600 -0.107 0.000 1.016 195 E CA 1.164 57.519 56.400 -0.074 0.000 0.817 195 E CB -0.263 29.385 29.700 -0.086 0.000 0.736 195 E HN 0.478 nan 8.360 nan 0.000 0.462 196 R N -0.365 120.053 120.500 -0.136 0.000 2.328 196 R HA -0.054 4.287 4.340 0.002 0.000 0.206 196 R C 0.911 176.997 176.300 -0.356 0.000 0.990 196 R CA 0.670 56.637 56.100 -0.223 0.000 1.085 196 R CB -0.089 30.072 30.300 -0.232 0.000 0.998 196 R HN 0.320 nan 8.270 nan 0.000 0.484 197 G N -0.370 108.285 108.800 -0.241 0.000 2.611 197 G HA2 -0.328 3.633 3.960 0.002 0.000 0.208 197 G HA3 -0.328 3.633 3.960 0.002 0.000 0.208 197 G C 0.215 175.031 174.900 -0.140 0.000 1.201 197 G CA 0.029 44.989 45.100 -0.234 0.000 0.739 197 G HN 0.378 nan 8.290 nan 0.000 0.528 198 Y N 1.084 121.368 120.300 -0.027 0.000 2.151 198 Y HA 0.358 4.909 4.550 0.001 0.000 0.367 198 Y C 1.296 177.103 175.900 -0.155 0.000 1.247 198 Y CA 0.969 59.015 58.100 -0.090 0.000 1.655 198 Y CB 0.257 38.729 38.460 0.020 0.000 1.401 198 Y HN 0.478 nan 8.280 nan 0.000 0.725 199 S N 0.394 115.955 115.700 -0.232 0.000 2.616 199 S HA 0.465 4.936 4.470 0.002 0.000 0.276 199 S C -1.832 172.431 174.600 -0.562 0.000 1.159 199 S CA -0.721 57.332 58.200 -0.246 0.000 1.000 199 S CB -0.178 62.943 63.200 -0.132 0.000 1.117 199 S HN 0.435 nan 8.310 nan 0.000 0.464 200 F N 4.614 124.582 119.950 0.031 0.000 2.646 200 F HA 0.432 4.960 4.527 0.001 0.000 0.364 200 F C 0.706 176.513 175.800 0.012 0.000 1.137 200 F CA -0.644 57.365 58.000 0.016 0.000 1.085 200 F CB 1.401 40.405 39.000 0.006 0.000 1.331 200 F HN 0.376 nan 8.300 nan 0.000 0.472 201 V N -0.667 119.319 119.914 0.119 0.000 2.743 201 V HA -0.018 4.103 4.120 0.002 0.000 0.237 201 V C 1.390 177.528 176.094 0.073 0.000 1.113 201 V CA 0.942 63.292 62.300 0.083 0.000 1.141 201 V CB -0.248 31.600 31.823 0.041 0.000 0.873 201 V HN 0.717 nan 8.190 nan 0.000 0.486 202 T N -0.053 114.538 114.554 0.062 0.000 2.663 202 T HA -0.043 4.309 4.350 0.002 0.000 0.325 202 T C 1.475 176.212 174.700 0.060 0.000 1.059 202 T CA 0.789 62.919 62.100 0.050 0.000 1.039 202 T CB 0.481 69.373 68.868 0.039 0.000 0.996 202 T HN 0.548 nan 8.240 nan 0.000 0.539 203 T N -1.495 113.086 114.554 0.045 0.000 2.857 203 T HA 0.048 4.399 4.350 0.002 0.000 0.266 203 T C 2.349 177.078 174.700 0.048 0.000 1.048 203 T CA 0.757 62.883 62.100 0.044 0.000 1.139 203 T CB -0.930 67.956 68.868 0.029 0.000 0.874 203 T HN 0.841 nan 8.240 nan 0.000 0.455 204 A N 1.813 124.661 122.820 0.047 0.000 1.972 204 A HA -0.056 4.265 4.320 0.002 0.000 0.219 204 A C 2.242 179.874 177.584 0.080 0.000 1.169 204 A CA 1.479 53.546 52.037 0.051 0.000 0.635 204 A CB -0.589 18.435 19.000 0.040 0.000 0.810 204 A HN 0.659 nan 8.150 nan 0.000 0.446 205 E N -1.134 119.134 120.200 0.113 0.000 2.299 205 E HA -0.062 4.289 4.350 0.002 0.000 0.193 205 E C 2.107 178.805 176.600 0.163 0.000 0.998 205 E CA 0.392 56.914 56.400 0.204 0.000 0.851 205 E CB -0.041 29.824 29.700 0.276 0.000 0.795 205 E HN 0.618 nan 8.360 nan 0.000 0.492 206 R N 1.667 122.223 120.500 0.093 0.000 2.152 206 R HA -0.169 4.172 4.340 0.002 0.000 0.232 206 R C 1.603 177.893 176.300 -0.017 0.000 1.117 206 R CA 1.495 57.611 56.100 0.027 0.000 0.981 206 R CB 0.053 30.375 30.300 0.036 0.000 0.870 206 R HN 0.201 nan 8.270 nan 0.000 0.451 207 E N 0.159 120.368 120.200 0.015 0.000 2.150 207 E HA -0.177 4.174 4.350 0.002 0.000 0.193 207 E C 1.947 178.539 176.600 -0.014 0.000 0.985 207 E CA 1.182 57.587 56.400 0.008 0.000 0.814 207 E CB -0.183 29.536 29.700 0.033 0.000 0.752 207 E HN 0.442 nan 8.360 nan 0.000 0.466 208 I N 1.229 121.792 120.570 -0.012 0.000 2.252 208 I HA -0.227 3.944 4.170 0.002 0.000 0.245 208 I C 2.346 178.291 176.117 -0.286 0.000 1.102 208 I CA 0.789 62.061 61.300 -0.046 0.000 1.385 208 I CB -0.187 37.863 38.000 0.084 0.000 1.064 208 I HN -0.016 nan 8.210 nan 0.000 0.414 209 V N 0.863 120.526 119.914 -0.418 0.000 2.407 209 V HA -0.270 3.851 4.120 0.002 0.000 0.248 209 V C 2.602 178.535 176.094 -0.269 0.000 1.055 209 V CA 1.794 63.804 62.300 -0.484 0.000 1.049 209 V CB -0.859 30.700 31.823 -0.440 0.000 0.662 209 V HN 0.424 nan 8.190 nan 0.000 0.455 210 R N 0.108 120.512 120.500 -0.160 0.000 2.092 210 R HA -0.211 4.130 4.340 0.002 0.000 0.231 210 R C 2.054 178.300 176.300 -0.090 0.000 1.119 210 R CA 2.026 58.071 56.100 -0.092 0.000 0.970 210 R CB -0.327 29.944 30.300 -0.047 0.000 0.864 210 R HN 0.559 nan 8.270 nan 0.000 0.440 211 D N 0.087 120.429 120.400 -0.096 0.000 2.183 211 D HA -0.075 4.566 4.640 0.002 0.000 0.203 211 D C 1.838 178.054 176.300 -0.140 0.000 0.969 211 D CA 0.883 54.853 54.000 -0.050 0.000 0.842 211 D CB 0.080 40.915 40.800 0.059 0.000 0.957 211 D HN 0.280 nan 8.370 nan 0.000 0.484 212 I N 0.029 120.389 120.570 -0.350 0.000 2.286 212 I HA -0.171 4.000 4.170 0.002 0.000 0.245 212 I C 2.406 178.417 176.117 -0.177 0.000 1.104 212 I CA 0.735 61.757 61.300 -0.463 0.000 1.397 212 I CB -0.166 37.445 38.000 -0.648 0.000 1.072 212 I HN 0.006 nan 8.210 nan 0.000 0.417 213 K N 1.289 121.618 120.400 -0.118 0.000 2.057 213 K HA -0.199 4.122 4.320 0.002 0.000 0.207 213 K C 1.781 178.408 176.600 0.044 0.000 1.049 213 K CA 1.592 57.888 56.287 0.015 0.000 0.931 213 K CB 0.040 32.562 32.500 0.036 0.000 0.714 213 K HN 0.351 nan 8.250 nan 0.000 0.440 214 E N -0.258 119.924 120.200 -0.030 0.000 2.299 214 E HA -0.069 4.282 4.350 0.002 0.000 0.193 214 E C 1.698 178.291 176.600 -0.012 0.000 0.998 214 E CA 0.575 56.939 56.400 -0.059 0.000 0.851 214 E CB 0.337 29.997 29.700 -0.068 0.000 0.795 214 E HN 0.254 nan 8.360 nan 0.000 0.492 215 K N -0.189 120.222 120.400 0.019 0.000 2.244 215 K HA 0.077 4.398 4.320 0.002 0.000 0.200 215 K C 1.366 178.020 176.600 0.090 0.000 1.052 215 K CA 0.326 56.649 56.287 0.061 0.000 0.980 215 K CB 0.527 33.092 32.500 0.109 0.000 0.838 215 K HN 0.015 nan 8.250 nan 0.000 0.481 216 L N 0.308 121.586 121.223 0.092 0.000 2.642 216 L HA 0.158 4.499 4.340 0.002 0.000 0.233 216 L C 0.904 177.924 176.870 0.251 0.000 1.077 216 L CA 0.250 55.176 54.840 0.143 0.000 0.879 216 L CB -0.403 41.719 42.059 0.104 0.000 1.151 216 L HN 0.034 nan 8.230 nan 0.000 0.495 217 C N 0.855 120.303 119.300 0.247 0.000 2.700 217 C HA 0.342 4.803 4.460 0.002 0.000 0.397 217 C C 0.269 175.570 174.990 0.518 0.000 1.301 217 C CA -0.186 59.031 59.018 0.333 0.000 2.219 217 C CB -0.694 27.239 27.740 0.321 0.000 2.699 217 C HN 0.514 nan 8.230 nan 0.000 0.669 218 Y N -1.780 118.675 120.300 0.257 0.000 2.662 218 Y HA 0.599 5.150 4.550 0.002 0.000 0.334 218 Y C -1.286 174.726 175.900 0.188 0.000 1.185 218 Y CA -1.315 56.934 58.100 0.248 0.000 1.074 218 Y CB 0.300 38.881 38.460 0.202 0.000 1.330 218 Y HN 0.278 nan 8.280 nan 0.000 0.458 219 V N 3.042 123.072 119.914 0.193 0.000 2.406 219 V HA 0.678 4.799 4.120 0.002 0.000 0.272 219 V C 0.537 176.647 176.094 0.027 0.000 1.043 219 V CA -0.105 62.217 62.300 0.037 0.000 0.915 219 V CB 0.688 32.565 31.823 0.091 0.000 0.988 219 V HN 0.991 nan 8.190 nan 0.000 0.466 220 A N 4.438 127.191 122.820 -0.112 0.000 2.425 220 A HA 0.399 4.720 4.320 0.002 0.000 0.249 220 A C 0.924 178.430 177.584 -0.130 0.000 1.084 220 A CA -0.321 51.628 52.037 -0.147 0.000 0.781 220 A CB 0.323 19.123 19.000 -0.333 0.000 1.019 220 A HN 0.881 nan 8.150 nan 0.000 0.490 221 L N 0.908 122.078 121.223 -0.088 0.000 2.141 221 L HA 0.040 4.381 4.340 0.002 0.000 0.209 221 L C 0.299 177.084 176.870 -0.142 0.000 1.094 221 L CA 1.981 56.757 54.840 -0.107 0.000 0.763 221 L CB -0.153 41.867 42.059 -0.065 0.000 0.908 221 L HN 0.748 nan 8.230 nan 0.000 0.437 222 D N -1.901 118.418 120.400 -0.135 0.000 2.616 222 D HA 0.010 4.651 4.640 0.002 0.000 0.238 222 D C 0.388 176.629 176.300 -0.098 0.000 1.354 222 D CA -0.429 53.506 54.000 -0.109 0.000 0.970 222 D CB 0.947 41.688 40.800 -0.099 0.000 1.369 222 D HN -0.004 nan 8.370 nan 0.000 0.585 223 F N 3.525 123.359 119.950 -0.194 0.000 2.095 223 F HA -0.147 4.381 4.527 0.001 0.000 0.298 223 F C 1.992 177.740 175.800 -0.087 0.000 1.104 223 F CA 1.623 59.541 58.000 -0.137 0.000 1.232 223 F CB 0.256 39.242 39.000 -0.023 0.000 0.987 223 F HN 0.395 nan 8.300 nan 0.000 0.475 224 E N 0.612 120.768 120.200 -0.074 0.000 2.058 224 E HA -0.214 4.137 4.350 0.002 0.000 0.194 224 E C 1.982 178.473 176.600 -0.182 0.000 0.997 224 E CA 1.910 58.224 56.400 -0.143 0.000 0.801 224 E CB -0.686 28.996 29.700 -0.030 0.000 0.746 224 E HN 0.585 nan 8.360 nan 0.000 0.450 225 N N -0.058 118.550 118.700 -0.154 0.000 2.120 225 N HA -0.150 4.591 4.740 0.002 0.000 0.188 225 N C 1.571 176.959 175.510 -0.205 0.000 1.024 225 N CA 0.894 53.858 53.050 -0.145 0.000 0.852 225 N CB -0.034 38.384 38.487 -0.115 0.000 1.003 225 N HN 0.103 nan 8.380 nan 0.000 0.424 226 E N 0.775 120.760 120.200 -0.358 0.000 2.110 226 E HA -0.113 4.238 4.350 0.002 0.000 0.193 226 E C 1.990 178.428 176.600 -0.270 0.000 0.988 226 E CA 0.820 56.894 56.400 -0.542 0.000 0.804 226 E CB -0.128 28.700 29.700 -1.453 0.000 0.745 226 E HN 0.393 nan 8.360 nan 0.000 0.458 227 M N 0.175 119.614 119.600 -0.269 0.000 2.159 227 M HA -0.101 4.380 4.480 0.002 0.000 0.263 227 M C 2.235 178.506 176.300 -0.048 0.000 1.063 227 M CA 1.139 56.382 55.300 -0.096 0.000 1.110 227 M CB -1.130 31.291 32.600 -0.298 0.000 1.374 227 M HN 0.036 nan 8.290 nan 0.000 0.411 228 A N -0.165 122.605 122.820 -0.084 0.000 1.841 228 A HA -0.130 4.191 4.320 0.002 0.000 0.214 228 A C 2.279 179.850 177.584 -0.020 0.000 1.195 228 A CA 2.279 54.286 52.037 -0.050 0.000 0.611 228 A CB -1.253 17.712 19.000 -0.058 0.000 0.835 228 A HN 0.440 nan 8.150 nan 0.000 0.443 229 T N 0.532 115.070 114.554 -0.026 0.000 2.721 229 T HA -0.139 4.212 4.350 0.002 0.000 0.268 229 T C 2.044 176.771 174.700 0.045 0.000 1.038 229 T CA 1.814 63.915 62.100 0.002 0.000 1.145 229 T CB -0.423 68.440 68.868 -0.008 0.000 0.858 229 T HN 0.605 nan 8.240 nan 0.000 0.459 230 A N 0.803 123.676 122.820 0.088 0.000 2.016 230 A HA 0.400 4.721 4.320 0.002 0.000 0.217 230 A C 2.474 180.094 177.584 0.060 0.000 1.162 230 A CA 1.323 53.433 52.037 0.123 0.000 0.662 230 A CB -0.629 18.512 19.000 0.235 0.000 0.812 230 A HN 0.497 nan 8.150 nan 0.000 0.450 231 A N -0.829 122.010 122.820 0.032 0.000 2.123 231 A HA 0.192 4.513 4.320 0.002 0.000 0.214 231 A C 2.152 179.741 177.584 0.007 0.000 1.152 231 A CA 1.514 53.556 52.037 0.009 0.000 0.728 231 A CB -0.240 18.756 19.000 -0.006 0.000 0.814 231 A HN 0.425 nan 8.150 nan 0.000 0.464 232 S N -0.311 115.396 115.700 0.012 0.000 2.432 232 S HA 0.099 4.570 4.470 0.002 0.000 0.203 232 S C 1.442 176.051 174.600 0.015 0.000 0.987 232 S CA 0.442 58.647 58.200 0.009 0.000 0.908 232 S CB -0.437 62.765 63.200 0.004 0.000 0.883 232 S HN 0.728 nan 8.310 nan 0.000 0.577 233 S N 1.675 117.388 115.700 0.021 0.000 2.646 233 S HA 0.442 4.913 4.470 0.002 0.000 0.273 233 S C 0.553 175.176 174.600 0.037 0.000 1.168 233 S CA 0.005 58.220 58.200 0.025 0.000 1.013 233 S CB 0.918 64.133 63.200 0.025 0.000 1.098 233 S HN 0.442 nan 8.310 nan 0.000 0.544 234 S N -1.487 114.237 115.700 0.040 0.000 2.846 234 S HA 0.200 4.671 4.470 0.002 0.000 0.249 234 S C 1.241 175.876 174.600 0.058 0.000 1.028 234 S CA 0.172 58.402 58.200 0.051 0.000 1.043 234 S CB -0.144 63.081 63.200 0.042 0.000 0.990 234 S HN 0.707 nan 8.310 nan 0.000 0.564 235 S N 1.156 116.888 115.700 0.053 0.000 2.440 235 S HA -0.000 4.471 4.470 0.002 0.000 0.238 235 S C 1.320 175.962 174.600 0.070 0.000 1.010 235 S CA 0.897 59.126 58.200 0.050 0.000 0.972 235 S CB -0.347 62.875 63.200 0.037 0.000 0.774 235 S HN 0.445 nan 8.310 nan 0.000 0.501 236 L N 1.117 122.406 121.223 0.110 0.000 2.554 236 L HA 0.450 4.791 4.340 0.002 0.000 0.225 236 L C 0.696 177.669 176.870 0.172 0.000 1.104 236 L CA 0.430 55.373 54.840 0.171 0.000 0.866 236 L CB -0.470 41.763 42.059 0.290 0.000 1.047 236 L HN 0.255 nan 8.230 nan 0.000 0.468 237 E N 0.598 120.874 120.200 0.126 0.000 2.392 237 E HA 0.131 4.482 4.350 0.002 0.000 0.264 237 E C -0.043 176.619 176.600 0.103 0.000 1.024 237 E CA 0.266 56.734 56.400 0.113 0.000 0.903 237 E CB 0.739 30.493 29.700 0.090 0.000 0.963 237 E HN -0.050 nan 8.360 nan 0.000 0.432 238 K N 1.299 121.766 120.400 0.113 0.000 2.375 238 K HA 0.386 4.707 4.320 0.002 0.000 0.249 238 K C -0.863 175.809 176.600 0.120 0.000 0.942 238 K CA -0.696 55.655 56.287 0.107 0.000 0.806 238 K CB 2.282 34.853 32.500 0.117 0.000 1.227 238 K HN 0.311 nan 8.250 nan 0.000 0.430 239 S N 1.185 116.951 115.700 0.110 0.000 2.541 239 S HA 0.365 4.836 4.470 0.002 0.000 0.283 239 S C -1.274 173.424 174.600 0.162 0.000 1.196 239 S CA -0.482 57.789 58.200 0.118 0.000 1.062 239 S CB 0.405 63.649 63.200 0.073 0.000 1.009 239 S HN 0.470 nan 8.310 nan 0.000 0.502 240 Y N 2.385 122.694 120.300 0.016 0.000 2.332 240 Y HA 0.342 4.893 4.550 0.002 0.000 0.326 240 Y C -0.202 175.691 175.900 -0.011 0.000 0.978 240 Y CA -0.567 57.534 58.100 0.002 0.000 1.205 240 Y CB 0.786 39.244 38.460 -0.003 0.000 1.131 240 Y HN 0.641 nan 8.280 nan 0.000 0.462 241 E N 5.911 125.846 120.200 -0.442 0.000 2.223 241 E HA 0.199 4.550 4.350 0.002 0.000 0.282 241 E C -1.197 175.120 176.600 -0.473 0.000 1.046 241 E CA -0.539 55.658 56.400 -0.338 0.000 0.857 241 E CB 0.748 30.306 29.700 -0.236 0.000 1.055 241 E HN 0.695 nan 8.360 nan 0.000 0.409 242 L N 6.639 127.738 121.223 -0.206 0.000 2.453 242 L HA 0.199 4.540 4.340 0.002 0.000 0.261 242 L C -1.713 175.102 176.870 -0.093 0.000 1.179 242 L CA -1.431 53.353 54.840 -0.092 0.000 0.813 242 L CB 0.624 42.687 42.059 0.006 0.000 1.110 242 L HN 0.553 nan 8.230 nan 0.000 0.466 243 P HA -0.157 nan 4.420 nan 0.000 0.215 243 P C 0.607 177.890 177.300 -0.028 0.000 1.153 243 P CA 1.456 64.536 63.100 -0.034 0.000 0.853 243 P CB 0.006 31.706 31.700 -0.000 0.000 0.788 244 D N -2.288 118.101 120.400 -0.018 0.000 2.378 244 D HA 0.025 4.667 4.640 0.002 0.000 0.222 244 D C 1.478 177.764 176.300 -0.024 0.000 0.980 244 D CA 1.232 55.222 54.000 -0.017 0.000 0.907 244 D CB -0.685 40.108 40.800 -0.013 0.000 0.899 244 D HN 0.286 nan 8.370 nan 0.000 0.527 245 G N -0.818 107.961 108.800 -0.035 0.000 2.391 245 G HA2 -0.264 3.697 3.960 0.002 0.000 0.204 245 G HA3 -0.264 3.697 3.960 0.002 0.000 0.204 245 G C 0.167 175.044 174.900 -0.038 0.000 1.012 245 G CA -0.162 44.916 45.100 -0.037 0.000 0.651 245 G HN 0.416 nan 8.290 nan 0.000 0.494 246 Q N 0.045 119.825 119.800 -0.032 0.000 2.394 246 Q HA 0.391 4.732 4.340 0.002 0.000 0.303 246 Q C -0.250 175.728 176.000 -0.037 0.000 1.117 246 Q CA 0.843 56.628 55.803 -0.029 0.000 0.966 246 Q CB 1.260 29.979 28.738 -0.031 0.000 1.275 246 Q HN 0.315 nan 8.270 nan 0.000 0.429 247 V N 3.991 123.892 119.914 -0.022 0.000 2.385 247 V HA 0.286 4.407 4.120 0.002 0.000 0.277 247 V C -0.244 175.856 176.094 0.011 0.000 1.012 247 V CA -0.540 61.752 62.300 -0.013 0.000 0.832 247 V CB 0.703 32.524 31.823 -0.004 0.000 1.028 247 V HN 0.617 nan 8.190 nan 0.000 0.436 248 I N 2.537 123.096 120.570 -0.017 0.000 2.532 248 I HA 0.739 4.910 4.170 0.002 0.000 0.292 248 I C 0.254 176.432 176.117 0.102 0.000 1.014 248 I CA 0.082 61.331 61.300 -0.086 0.000 1.340 248 I CB 1.990 39.616 38.000 -0.622 0.000 1.422 248 I HN 0.560 nan 8.210 nan 0.000 0.528 249 T N 5.362 120.081 114.554 0.275 0.000 2.829 249 T HA 0.679 5.030 4.350 0.002 0.000 0.282 249 T C -0.367 174.504 174.700 0.284 0.000 0.990 249 T CA -0.460 61.785 62.100 0.241 0.000 1.028 249 T CB 1.654 70.634 68.868 0.187 0.000 0.951 249 T HN 0.446 nan 8.240 nan 0.000 0.460 250 I N 2.193 122.873 120.570 0.184 0.000 2.436 250 I HA 0.597 4.768 4.170 0.002 0.000 0.289 250 I C 0.872 177.044 176.117 0.091 0.000 1.010 250 I CA -0.121 61.261 61.300 0.137 0.000 1.098 250 I CB 1.925 39.978 38.000 0.088 0.000 1.266 250 I HN 0.914 nan 8.210 nan 0.000 0.434 251 G N 3.529 112.353 108.800 0.041 0.000 2.727 251 G HA2 0.012 3.973 3.960 0.002 0.000 0.212 251 G HA3 0.012 3.973 3.960 0.002 0.000 0.212 251 G C 0.779 175.617 174.900 -0.103 0.000 2.076 251 G CA 0.261 45.373 45.100 0.020 0.000 0.744 251 G HN 0.630 nan 8.290 nan 0.000 0.775 252 N N 1.547 120.116 118.700 -0.218 0.000 2.520 252 N HA -0.061 4.680 4.740 0.002 0.000 0.185 252 N C 1.568 176.649 175.510 -0.716 0.000 1.068 252 N CA 1.607 54.271 53.050 -0.644 0.000 0.911 252 N CB -0.159 38.085 38.487 -0.405 0.000 0.961 252 N HN 0.459 nan 8.380 nan 0.000 0.446 253 E N 1.298 121.296 120.200 -0.337 0.000 2.268 253 E HA -0.150 4.201 4.350 0.002 0.000 0.195 253 E C 1.503 177.964 176.600 -0.231 0.000 0.995 253 E CA 0.537 56.792 56.400 -0.241 0.000 0.836 253 E CB -0.371 29.251 29.700 -0.131 0.000 0.763 253 E HN 0.520 nan 8.360 nan 0.000 0.491 254 R N 0.433 120.793 120.500 -0.233 0.000 2.083 254 R HA -0.135 4.206 4.340 0.002 0.000 0.237 254 R C 2.068 178.259 176.300 -0.182 0.000 1.137 254 R CA 2.074 58.134 56.100 -0.066 0.000 0.951 254 R CB -0.465 29.964 30.300 0.216 0.000 0.851 254 R HN 0.388 nan 8.270 nan 0.000 0.434 255 F N -1.764 118.047 119.950 -0.232 0.000 2.678 255 F HA 0.400 4.929 4.527 0.003 0.000 0.305 255 F C 1.611 177.428 175.800 0.028 0.000 1.090 255 F CA -0.603 57.201 58.000 -0.326 0.000 1.272 255 F CB 0.014 38.638 39.000 -0.627 0.000 1.060 255 F HN -0.295 nan 8.300 nan 0.000 0.576 256 R N -0.129 120.331 120.500 -0.066 0.000 2.161 256 R HA -0.023 4.318 4.340 0.002 0.000 0.213 256 R C 2.217 178.688 176.300 0.286 0.000 1.055 256 R CA 1.011 57.278 56.100 0.278 0.000 0.996 256 R CB -0.846 29.570 30.300 0.194 0.000 0.901 256 R HN 0.538 nan 8.270 nan 0.000 0.456 257 C N 1.808 121.189 119.300 0.135 0.000 2.418 257 C HA -0.047 4.414 4.460 0.002 0.000 0.280 257 C C -0.595 174.391 174.990 -0.006 0.000 1.223 257 C CA 0.878 59.995 59.018 0.165 0.000 1.736 257 C CB -0.986 26.793 27.740 0.066 0.000 2.056 257 C HN 0.227 nan 8.230 nan 0.000 0.459 258 P HA -0.088 nan 4.420 nan 0.000 0.218 258 P C 1.306 178.489 177.300 -0.195 0.000 1.149 258 P CA 1.666 64.509 63.100 -0.427 0.000 0.817 258 P CB -0.263 31.034 31.700 -0.672 0.000 0.785 259 E N -0.218 119.904 120.200 -0.129 0.000 2.147 259 E HA -0.186 4.165 4.350 0.002 0.000 0.199 259 E C 1.673 177.992 176.600 -0.469 0.000 1.005 259 E CA 1.856 58.091 56.400 -0.276 0.000 0.810 259 E CB -1.450 27.969 29.700 -0.469 0.000 0.736 259 E HN 0.121 nan 8.360 nan 0.000 0.460 260 T N 0.833 115.130 114.554 -0.428 0.000 2.760 260 T HA -0.183 4.168 4.350 0.002 0.000 0.269 260 T C 1.745 176.200 174.700 -0.409 0.000 1.047 260 T CA 1.367 63.153 62.100 -0.524 0.000 1.139 260 T CB -0.256 68.376 68.868 -0.394 0.000 0.855 260 T HN 0.174 nan 8.240 nan 0.000 0.471 261 L N -0.577 120.444 121.223 -0.336 0.000 2.046 261 L HA -0.042 4.299 4.340 0.002 0.000 0.208 261 L C 2.110 178.669 176.870 -0.519 0.000 1.077 261 L CA 1.503 56.093 54.840 -0.416 0.000 0.747 261 L CB -0.523 41.239 42.059 -0.494 0.000 0.896 261 L HN 0.273 nan 8.230 nan 0.000 0.432 262 F N -0.771 119.016 119.950 -0.271 0.000 2.615 262 F HA 0.016 4.544 4.527 0.001 0.000 0.297 262 F C 1.026 176.672 175.800 -0.256 0.000 1.124 262 F CA 0.378 58.250 58.000 -0.212 0.000 1.451 262 F CB 0.126 38.916 39.000 -0.351 0.000 1.103 262 F HN 0.076 nan 8.300 nan 0.000 0.569 263 Q N 0.123 119.712 119.800 -0.352 0.000 3.300 263 Q HA 0.185 4.526 4.340 0.002 0.000 0.271 263 Q C -2.153 173.526 176.000 -0.535 0.000 0.926 263 Q CA -1.531 53.979 55.803 -0.489 0.000 0.788 263 Q CB 1.059 29.280 28.738 -0.861 0.000 1.385 263 Q HN 0.020 nan 8.270 nan 0.000 0.424 264 P HA -0.189 nan 4.420 nan 0.000 0.224 264 P C 0.848 178.045 177.300 -0.172 0.000 1.142 264 P CA 1.260 64.213 63.100 -0.245 0.000 0.778 264 P CB 0.278 31.874 31.700 -0.174 0.000 0.764 265 S N -0.966 114.656 115.700 -0.130 0.000 2.382 265 S HA -0.166 4.305 4.470 0.002 0.000 0.228 265 S C 1.702 176.380 174.600 0.129 0.000 1.027 265 S CA 1.039 59.246 58.200 0.012 0.000 0.991 265 S CB -1.555 61.690 63.200 0.076 0.000 0.823 265 S HN 0.255 nan 8.310 nan 0.000 0.469 266 F N 1.923 121.759 119.950 -0.191 0.000 2.147 266 F HA -0.135 4.393 4.527 0.002 0.000 0.301 266 F C 1.987 177.630 175.800 -0.261 0.000 1.084 266 F CA 0.895 58.743 58.000 -0.253 0.000 1.268 266 F CB -0.443 38.252 39.000 -0.509 0.000 1.009 266 F HN 0.290 nan 8.300 nan 0.000 0.486 267 I N -2.150 118.368 120.570 -0.087 0.000 3.891 267 I HA 0.481 4.652 4.170 0.002 0.000 0.331 267 I C 0.892 177.007 176.117 -0.003 0.000 1.406 267 I CA 0.349 61.617 61.300 -0.054 0.000 1.139 267 I CB -0.083 37.853 38.000 -0.106 0.000 1.056 267 I HN 0.081 nan 8.210 nan 0.000 0.399 268 G N 2.299 111.105 108.800 0.011 0.000 2.291 268 G HA2 -0.222 3.739 3.960 0.002 0.000 0.271 268 G HA3 -0.222 3.739 3.960 0.002 0.000 0.271 268 G C -0.276 174.617 174.900 -0.011 0.000 1.099 268 G CA 0.033 45.139 45.100 0.011 0.000 0.919 268 G HN 0.459 nan 8.290 nan 0.000 0.496 269 M N 0.092 119.674 119.600 -0.029 0.000 2.106 269 M HA 0.265 4.746 4.480 0.002 0.000 0.288 269 M C 0.913 177.186 176.300 -0.045 0.000 0.941 269 M CA -0.653 54.620 55.300 -0.045 0.000 0.934 269 M CB 1.446 34.005 32.600 -0.070 0.000 1.551 269 M HN 0.149 nan 8.290 nan 0.000 0.437 270 E N 0.737 120.917 120.200 -0.034 0.000 2.510 270 E HA -0.020 4.331 4.350 0.002 0.000 0.202 270 E C 0.088 176.661 176.600 -0.045 0.000 1.072 270 E CA 0.243 56.625 56.400 -0.030 0.000 0.883 270 E CB -0.021 29.665 29.700 -0.022 0.000 0.818 270 E HN 0.586 nan 8.360 nan 0.000 0.548 271 S N 0.972 116.635 115.700 -0.062 0.000 2.569 271 S HA 0.202 4.673 4.470 0.002 0.000 0.274 271 S C 0.329 174.880 174.600 -0.082 0.000 1.353 271 S CA -0.309 57.844 58.200 -0.078 0.000 1.023 271 S CB 0.969 64.110 63.200 -0.098 0.000 0.876 271 S HN 0.297 nan 8.310 nan 0.000 0.540 272 A N 1.224 123.990 122.820 -0.090 0.000 2.302 272 A HA 0.641 4.962 4.320 0.002 0.000 0.285 272 A C 0.770 178.278 177.584 -0.126 0.000 1.105 272 A CA -0.209 51.767 52.037 -0.102 0.000 0.816 272 A CB -0.088 18.850 19.000 -0.103 0.000 1.067 272 A HN 0.908 nan 8.150 nan 0.000 0.489 273 G N -0.203 108.523 108.800 -0.123 0.000 2.539 273 G HA2 0.405 4.366 3.960 0.002 0.000 0.258 273 G HA3 0.405 4.366 3.960 0.002 0.000 0.258 273 G C 1.027 175.842 174.900 -0.142 0.000 1.202 273 G CA -0.038 45.017 45.100 -0.075 0.000 0.851 273 G HN 1.180 nan 8.290 nan 0.000 0.556 274 I N -0.837 119.622 120.570 -0.185 0.000 2.399 274 I HA -0.243 3.929 4.170 0.002 0.000 0.254 274 I C 2.172 178.257 176.117 -0.053 0.000 1.146 274 I CA 1.818 63.006 61.300 -0.188 0.000 1.412 274 I CB -0.557 37.244 38.000 -0.332 0.000 1.076 274 I HN 0.654 nan 8.210 nan 0.000 0.432 275 H N 1.207 120.241 119.070 -0.060 0.000 2.395 275 H HA -0.084 4.473 4.556 0.001 0.000 0.299 275 H C 1.895 177.286 175.328 0.104 0.000 1.070 275 H CA 1.596 57.703 56.048 0.098 0.000 1.356 275 H CB -0.732 29.164 29.762 0.224 0.000 1.401 275 H HN 0.449 nan 8.280 nan 0.000 0.524 276 E N 1.935 121.696 120.200 -0.731 0.000 2.051 276 E HA -0.140 4.211 4.350 0.002 0.000 0.192 276 E C 2.346 178.886 176.600 -0.099 0.000 0.991 276 E CA 2.648 58.802 56.400 -0.411 0.000 0.799 276 E CB -0.443 28.967 29.700 -0.484 0.000 0.748 276 E HN 0.619 nan 8.360 nan 0.000 0.449 277 T N -3.066 111.420 114.554 -0.113 0.000 2.951 277 T HA -0.045 4.306 4.350 0.002 0.000 0.268 277 T C 1.924 176.607 174.700 -0.029 0.000 1.073 277 T CA 1.402 63.463 62.100 -0.066 0.000 1.134 277 T CB -0.648 68.169 68.868 -0.085 0.000 0.884 277 T HN 0.053 nan 8.240 nan 0.000 0.479 278 T N 0.948 115.504 114.554 0.002 0.000 2.701 278 T HA -0.038 4.313 4.350 0.002 0.000 0.263 278 T C 1.455 176.188 174.700 0.055 0.000 1.040 278 T CA 1.423 63.543 62.100 0.034 0.000 1.147 278 T CB -0.669 68.250 68.868 0.084 0.000 0.865 278 T HN 0.503 nan 8.240 nan 0.000 0.426 279 Y N 2.504 122.809 120.300 0.009 0.000 2.097 279 Y HA -0.218 4.333 4.550 0.002 0.000 0.282 279 Y C 2.058 177.956 175.900 -0.004 0.000 1.152 279 Y CA 1.593 59.722 58.100 0.048 0.000 1.136 279 Y CB -0.860 37.639 38.460 0.065 0.000 0.975 279 Y HN 0.279 nan 8.280 nan 0.000 0.498 280 N N -0.899 117.737 118.700 -0.108 0.000 2.104 280 N HA -0.226 4.515 4.740 0.002 0.000 0.190 280 N C 2.084 177.480 175.510 -0.189 0.000 1.024 280 N CA 1.238 54.171 53.050 -0.195 0.000 0.853 280 N CB -0.383 38.065 38.487 -0.065 0.000 1.008 280 N HN 0.314 nan 8.380 nan 0.000 0.424 281 S N 0.885 116.508 115.700 -0.128 0.000 2.356 281 S HA -0.055 4.416 4.470 0.002 0.000 0.223 281 S C 1.877 176.383 174.600 -0.156 0.000 1.032 281 S CA 0.840 58.976 58.200 -0.108 0.000 1.005 281 S CB -0.255 62.903 63.200 -0.069 0.000 0.867 281 S HN 0.219 nan 8.310 nan 0.000 0.449 282 I N 1.474 121.915 120.570 -0.216 0.000 2.286 282 I HA -0.174 3.997 4.170 0.002 0.000 0.248 282 I C 2.261 178.201 176.117 -0.295 0.000 1.115 282 I CA 1.095 62.214 61.300 -0.302 0.000 1.392 282 I CB -0.270 37.435 38.000 -0.491 0.000 1.065 282 I HN 0.369 nan 8.210 nan 0.000 0.418 283 M N 0.064 119.457 119.600 -0.345 0.000 2.549 283 M HA -0.125 4.356 4.480 0.002 0.000 0.260 283 M C 1.359 177.553 176.300 -0.176 0.000 1.076 283 M CA 1.386 56.507 55.300 -0.299 0.000 1.090 283 M CB -0.692 31.646 32.600 -0.436 0.000 1.418 283 M HN 0.178 nan 8.290 nan 0.000 0.486 284 K N -0.551 119.762 120.400 -0.144 0.000 2.446 284 K HA 0.179 4.501 4.320 0.002 0.000 0.203 284 K C -0.142 176.416 176.600 -0.069 0.000 1.027 284 K CA -0.209 56.029 56.287 -0.082 0.000 1.166 284 K CB 0.351 32.820 32.500 -0.051 0.000 0.869 284 K HN 0.238 nan 8.250 nan 0.000 0.504 285 C N 0.686 119.924 119.300 -0.104 0.000 2.562 285 C HA 0.214 4.675 4.460 0.002 0.000 0.332 285 C C 0.123 175.044 174.990 -0.114 0.000 1.201 285 C CA -1.359 57.594 59.018 -0.110 0.000 1.803 285 C CB 1.334 28.995 27.740 -0.131 0.000 2.328 285 C HN 0.469 nan 8.230 nan 0.000 0.500 286 D N 0.754 121.075 120.400 -0.131 0.000 2.533 286 D HA -0.064 4.577 4.640 0.002 0.000 0.236 286 D C 0.938 177.175 176.300 -0.105 0.000 1.137 286 D CA 0.252 54.180 54.000 -0.121 0.000 0.867 286 D CB 0.398 41.100 40.800 -0.163 0.000 1.170 286 D HN 0.557 nan 8.370 nan 0.000 0.474 287 I N 2.686 123.216 120.570 -0.068 0.000 2.335 287 I HA -0.278 3.893 4.170 0.002 0.000 0.251 287 I C 1.056 177.155 176.117 -0.030 0.000 1.129 287 I CA 1.266 62.544 61.300 -0.038 0.000 1.402 287 I CB 0.079 38.071 38.000 -0.014 0.000 1.069 287 I HN 0.421 nan 8.210 nan 0.000 0.424 288 D N 0.797 121.169 120.400 -0.047 0.000 2.218 288 D HA -0.146 4.495 4.640 0.002 0.000 0.204 288 D C 1.802 178.083 176.300 -0.032 0.000 0.976 288 D CA 1.677 55.657 54.000 -0.033 0.000 0.853 288 D CB -0.100 40.673 40.800 -0.044 0.000 0.939 288 D HN 0.672 nan 8.370 nan 0.000 0.481 289 I N -2.928 117.594 120.570 -0.080 0.000 3.976 289 I HA 0.224 4.395 4.170 0.002 0.000 0.337 289 I C 1.599 177.693 176.117 -0.038 0.000 1.359 289 I CA -0.256 61.014 61.300 -0.051 0.000 1.098 289 I CB 0.359 38.266 38.000 -0.154 0.000 1.027 289 I HN -0.301 nan 8.210 nan 0.000 0.394 290 R N 1.330 121.801 120.500 -0.048 0.000 2.115 290 R HA -0.035 4.306 4.340 0.002 0.000 0.226 290 R C 2.050 178.358 176.300 0.013 0.000 1.100 290 R CA 0.657 56.703 56.100 -0.089 0.000 0.980 290 R CB -0.275 29.985 30.300 -0.067 0.000 0.875 290 R HN 0.313 nan 8.270 nan 0.000 0.445 291 K N 1.251 121.720 120.400 0.115 0.000 2.097 291 K HA -0.162 4.159 4.320 0.002 0.000 0.206 291 K C 1.060 177.749 176.600 0.149 0.000 1.049 291 K CA 1.566 57.965 56.287 0.188 0.000 0.933 291 K CB -0.017 32.556 32.500 0.123 0.000 0.717 291 K HN 0.037 nan 8.250 nan 0.000 0.442 292 D N 0.453 120.906 120.400 0.088 0.000 2.183 292 D HA -0.101 4.540 4.640 0.002 0.000 0.203 292 D C 1.866 178.199 176.300 0.054 0.000 0.969 292 D CA 0.400 54.449 54.000 0.081 0.000 0.842 292 D CB 0.122 40.978 40.800 0.093 0.000 0.957 292 D HN 0.067 nan 8.370 nan 0.000 0.484 293 L N 0.066 121.279 121.223 -0.016 0.000 2.027 293 L HA -0.154 4.187 4.340 0.002 0.000 0.206 293 L C 2.183 179.036 176.870 -0.029 0.000 1.074 293 L CA 1.368 56.163 54.840 -0.076 0.000 0.745 293 L CB -1.564 40.366 42.059 -0.214 0.000 0.898 293 L HN 0.119 nan 8.230 nan 0.000 0.433 294 Y N 0.326 120.653 120.300 0.046 0.000 2.193 294 Y HA -0.206 4.345 4.550 0.002 0.000 0.285 294 Y C 2.370 178.300 175.900 0.050 0.000 1.166 294 Y CA 1.167 59.299 58.100 0.054 0.000 1.181 294 Y CB -0.765 37.730 38.460 0.057 0.000 0.976 294 Y HN 0.193 nan 8.280 nan 0.000 0.520 295 A N -0.985 121.954 122.820 0.198 0.000 2.337 295 A HA 0.143 4.464 4.320 0.002 0.000 0.227 295 A C 0.573 178.212 177.584 0.092 0.000 1.259 295 A CA 0.100 52.214 52.037 0.128 0.000 0.870 295 A CB -0.281 18.782 19.000 0.105 0.000 0.927 295 A HN 0.363 nan 8.150 nan 0.000 0.497 296 N N 0.758 119.509 118.700 0.084 0.000 2.636 296 N HA 0.075 4.816 4.740 0.002 0.000 0.287 296 N C -1.467 174.073 175.510 0.049 0.000 1.817 296 N CA -0.181 52.904 53.050 0.059 0.000 0.842 296 N CB 0.343 38.859 38.487 0.048 0.000 1.353 296 N HN 0.232 nan 8.380 nan 0.000 0.500 297 N N 0.481 119.221 118.700 0.066 0.000 2.402 297 N HA 0.180 4.921 4.740 0.002 0.000 0.252 297 N C -0.496 175.044 175.510 0.050 0.000 1.118 297 N CA 0.110 53.197 53.050 0.061 0.000 0.945 297 N CB 1.134 39.675 38.487 0.091 0.000 1.147 297 N HN 0.004 nan 8.380 nan 0.000 0.495 298 V N 3.858 123.792 119.914 0.033 0.000 2.483 298 V HA 0.435 4.557 4.120 0.002 0.000 0.295 298 V C 0.198 176.307 176.094 0.026 0.000 1.035 298 V CA -0.672 61.645 62.300 0.028 0.000 0.896 298 V CB 1.351 33.183 31.823 0.015 0.000 0.986 298 V HN 0.552 nan 8.190 nan 0.000 0.447 299 M N 4.330 123.948 119.600 0.030 0.000 2.364 299 M HA 0.718 5.199 4.480 0.002 0.000 0.334 299 M C -0.270 176.039 176.300 0.015 0.000 1.107 299 M CA -0.320 54.996 55.300 0.027 0.000 0.988 299 M CB 1.888 34.513 32.600 0.041 0.000 1.673 299 M HN 0.684 nan 8.290 nan 0.000 0.441 300 S N 1.105 116.809 115.700 0.007 0.000 2.595 300 S HA 1.013 5.484 4.470 0.002 0.000 0.281 300 S C -0.344 174.248 174.600 -0.013 0.000 1.117 300 S CA -0.166 58.032 58.200 -0.003 0.000 0.873 300 S CB 2.224 65.424 63.200 0.001 0.000 1.108 300 S HN 1.485 nan 8.310 nan 0.000 0.477 301 G N -0.114 108.664 108.800 -0.037 0.000 2.674 301 G HA2 0.371 4.332 3.960 0.002 0.000 0.686 301 G HA3 0.371 4.332 3.960 0.002 0.000 0.686 301 G C 0.607 175.455 174.900 -0.087 0.000 1.195 301 G CA -0.100 44.969 45.100 -0.052 0.000 0.776 301 G HN 1.643 nan 8.290 nan 0.000 0.654 302 G N -0.307 108.424 108.800 -0.114 0.000 2.446 302 G HA2 -0.030 3.931 3.960 0.002 0.000 0.217 302 G HA3 -0.030 3.931 3.960 0.002 0.000 0.217 302 G C 1.799 176.608 174.900 -0.151 0.000 1.168 302 G CA 2.299 47.306 45.100 -0.154 0.000 0.771 302 G HN 1.389 nan 8.290 nan 0.000 0.551 303 T N 0.688 115.196 114.554 -0.077 0.000 3.098 303 T HA -0.044 4.307 4.350 0.002 0.000 0.266 303 T C 2.306 177.068 174.700 0.104 0.000 1.145 303 T CA 1.640 63.746 62.100 0.010 0.000 1.092 303 T CB -0.285 68.622 68.868 0.065 0.000 0.908 303 T HN 0.570 nan 8.240 nan 0.000 0.526 304 T N -1.260 113.312 114.554 0.030 0.000 3.145 304 T HA 0.247 4.598 4.350 0.002 0.000 0.255 304 T C 1.562 176.291 174.700 0.048 0.000 1.039 304 T CA -0.275 61.877 62.100 0.086 0.000 0.928 304 T CB -0.204 68.692 68.868 0.046 0.000 1.029 304 T HN 0.041 nan 8.240 nan 0.000 0.554 305 M N 0.742 120.291 119.600 -0.085 0.000 2.558 305 M HA 0.253 4.734 4.480 0.002 0.000 0.255 305 M C -0.343 175.906 176.300 -0.085 0.000 1.113 305 M CA -0.074 55.152 55.300 -0.123 0.000 1.097 305 M CB -0.912 31.560 32.600 -0.213 0.000 1.426 305 M HN 0.344 nan 8.290 nan 0.000 0.488 306 Y N 1.530 121.864 120.300 0.057 0.000 2.712 306 Y HA 0.022 4.573 4.550 0.001 0.000 0.333 306 Y C -1.742 174.227 175.900 0.114 0.000 1.225 306 Y CA -1.555 56.603 58.100 0.097 0.000 1.499 306 Y CB -0.786 37.744 38.460 0.118 0.000 1.288 306 Y HN 0.088 nan 8.280 nan 0.000 0.575 307 P HA 0.137 nan 4.420 nan 0.000 0.271 307 P C 0.665 178.113 177.300 0.247 0.000 1.216 307 P CA 1.091 64.314 63.100 0.204 0.000 0.771 307 P CB 0.862 32.659 31.700 0.161 0.000 0.864 308 G N 2.767 111.670 108.800 0.172 0.000 2.176 308 G HA2 -0.321 3.640 3.960 0.002 0.000 0.253 308 G HA3 -0.321 3.640 3.960 0.002 0.000 0.253 308 G C 0.854 175.835 174.900 0.134 0.000 0.979 308 G CA 0.198 45.387 45.100 0.149 0.000 0.641 308 G HN 0.559 nan 8.290 nan 0.000 0.530 309 I N 0.596 121.274 120.570 0.180 0.000 2.439 309 I HA 0.160 4.331 4.170 0.002 0.000 0.251 309 I C 2.810 179.029 176.117 0.170 0.000 1.139 309 I CA 1.928 63.355 61.300 0.211 0.000 1.438 309 I CB -0.149 38.007 38.000 0.261 0.000 1.085 309 I HN 0.347 nan 8.210 nan 0.000 0.427 310 A N 0.408 123.303 122.820 0.125 0.000 1.873 310 A HA -0.228 4.093 4.320 0.002 0.000 0.215 310 A C 1.897 179.527 177.584 0.076 0.000 1.186 310 A CA 2.043 54.139 52.037 0.099 0.000 0.616 310 A CB -0.696 18.351 19.000 0.079 0.000 0.823 310 A HN 0.411 nan 8.150 nan 0.000 0.442 311 D N -0.687 119.746 120.400 0.054 0.000 2.117 311 D HA -0.129 4.512 4.640 0.002 0.000 0.197 311 D C 2.136 178.429 176.300 -0.012 0.000 0.987 311 D CA 0.863 54.876 54.000 0.021 0.000 0.829 311 D CB -0.321 40.487 40.800 0.014 0.000 0.961 311 D HN 0.185 nan 8.370 nan 0.000 0.460 312 R N 0.055 120.530 120.500 -0.041 0.000 2.073 312 R HA -0.054 4.287 4.340 0.002 0.000 0.234 312 R C 2.143 178.388 176.300 -0.091 0.000 1.134 312 R CA 0.796 56.796 56.100 -0.167 0.000 0.952 312 R CB -0.574 29.496 30.300 -0.383 0.000 0.850 312 R HN 0.212 nan 8.270 nan 0.000 0.433 313 M N 0.855 120.505 119.600 0.083 0.000 2.159 313 M HA -0.172 4.309 4.480 0.002 0.000 0.263 313 M C 2.077 178.450 176.300 0.120 0.000 1.063 313 M CA 1.696 57.117 55.300 0.202 0.000 1.110 313 M CB -0.281 32.467 32.600 0.246 0.000 1.374 313 M HN -0.011 nan 8.290 nan 0.000 0.411 314 Q N 0.573 120.418 119.800 0.075 0.000 2.084 314 Q HA -0.220 4.121 4.340 0.002 0.000 0.202 314 Q C 2.011 178.025 176.000 0.024 0.000 0.978 314 Q CA 2.314 58.150 55.803 0.054 0.000 0.844 314 Q CB -0.434 28.326 28.738 0.038 0.000 0.898 314 Q HN 0.629 nan 8.270 nan 0.000 0.426 315 K N -0.556 119.839 120.400 -0.008 0.000 2.076 315 K HA -0.134 4.187 4.320 0.002 0.000 0.204 315 K C 1.752 178.332 176.600 -0.034 0.000 1.051 315 K CA 1.327 57.594 56.287 -0.035 0.000 0.949 315 K CB -0.034 32.425 32.500 -0.067 0.000 0.726 315 K HN 0.092 nan 8.250 nan 0.000 0.443 316 E N 1.131 121.313 120.200 -0.030 0.000 2.072 316 E HA -0.067 4.284 4.350 0.002 0.000 0.191 316 E C 1.880 178.531 176.600 0.086 0.000 0.985 316 E CA 1.110 57.510 56.400 -0.000 0.000 0.801 316 E CB -0.071 29.609 29.700 -0.033 0.000 0.750 316 E HN 0.360 nan 8.360 nan 0.000 0.452 317 I N -0.031 120.606 120.570 0.111 0.000 2.353 317 I HA -0.224 3.947 4.170 0.002 0.000 0.248 317 I C 2.416 178.537 176.117 0.006 0.000 1.119 317 I CA 1.520 62.889 61.300 0.115 0.000 1.417 317 I CB -0.292 37.826 38.000 0.198 0.000 1.078 317 I HN 0.230 nan 8.210 nan 0.000 0.421 318 T N -0.385 114.155 114.554 -0.023 0.000 2.915 318 T HA -0.085 4.266 4.350 0.002 0.000 0.269 318 T C 1.942 176.592 174.700 -0.083 0.000 1.071 318 T CA 1.094 63.148 62.100 -0.076 0.000 1.132 318 T CB -0.183 68.648 68.868 -0.061 0.000 0.878 318 T HN 0.314 nan 8.240 nan 0.000 0.479 319 A N 1.139 123.919 122.820 -0.066 0.000 1.933 319 A HA 0.181 4.503 4.320 0.002 0.000 0.218 319 A C 2.416 179.923 177.584 -0.128 0.000 1.175 319 A CA 1.370 53.361 52.037 -0.076 0.000 0.628 319 A CB -0.714 18.254 19.000 -0.054 0.000 0.814 319 A HN 0.587 nan 8.150 nan 0.000 0.444 320 L N -1.190 119.916 121.223 -0.194 0.000 2.127 320 L HA 0.130 4.471 4.340 0.002 0.000 0.203 320 L C 1.599 178.192 176.870 -0.462 0.000 1.080 320 L CA 0.395 54.961 54.840 -0.457 0.000 0.768 320 L CB -0.369 41.242 42.059 -0.746 0.000 0.924 320 L HN 0.393 nan 8.230 nan 0.000 0.444 321 A N -0.359 122.329 122.820 -0.220 0.000 2.279 321 A HA 0.482 4.804 4.320 0.002 0.000 0.303 321 A C -2.256 175.275 177.584 -0.089 0.000 1.108 321 A CA -1.304 50.705 52.037 -0.046 0.000 0.830 321 A CB -0.143 18.724 19.000 -0.222 0.000 1.106 321 A HN -0.100 nan 8.150 nan 0.000 0.493 322 P HA 0.031 nan 4.420 nan 0.000 0.261 322 P C 0.776 178.033 177.300 -0.073 0.000 1.183 322 P CA 0.564 63.644 63.100 -0.034 0.000 0.761 322 P CB 0.732 32.436 31.700 0.006 0.000 0.785 323 S N 1.296 116.962 115.700 -0.057 0.000 2.461 323 S HA -0.198 4.273 4.470 0.002 0.000 0.246 323 S C 1.592 176.161 174.600 -0.051 0.000 1.007 323 S CA 1.928 60.093 58.200 -0.057 0.000 0.976 323 S CB -1.080 62.096 63.200 -0.039 0.000 0.763 323 S HN 0.660 nan 8.310 nan 0.000 0.508 324 T N -1.378 113.152 114.554 -0.041 0.000 3.043 324 T HA 0.240 4.591 4.350 0.002 0.000 0.263 324 T C 0.584 175.263 174.700 -0.034 0.000 1.094 324 T CA -0.050 62.033 62.100 -0.027 0.000 1.127 324 T CB -0.405 68.456 68.868 -0.011 0.000 0.905 324 T HN 0.215 nan 8.240 nan 0.000 0.490 325 M N 2.619 122.179 119.600 -0.067 0.000 2.248 325 M HA 0.227 4.708 4.480 0.002 0.000 0.345 325 M C 0.063 176.308 176.300 -0.092 0.000 1.243 325 M CA -0.029 55.215 55.300 -0.093 0.000 1.090 325 M CB 0.447 32.905 32.600 -0.238 0.000 1.683 325 M HN 0.161 nan 8.290 nan 0.000 0.450 326 K N 4.534 124.915 120.400 -0.031 0.000 2.262 326 K HA 0.430 4.751 4.320 0.002 0.000 0.282 326 K C -1.575 175.036 176.600 0.018 0.000 1.066 326 K CA -0.468 55.816 56.287 -0.005 0.000 0.901 326 K CB 0.384 32.898 32.500 0.023 0.000 1.089 326 K HN 0.568 nan 8.250 nan 0.000 0.476 327 I N 4.047 124.619 120.570 0.002 0.000 2.353 327 I HA 0.322 4.493 4.170 0.002 0.000 0.293 327 I C -0.351 175.806 176.117 0.067 0.000 0.992 327 I CA -0.113 61.219 61.300 0.053 0.000 1.268 327 I CB 1.529 39.546 38.000 0.027 0.000 1.387 327 I HN 0.562 nan 8.210 nan 0.000 0.478 328 K N 6.505 126.961 120.400 0.094 0.000 2.541 328 K HA 0.588 4.909 4.320 0.002 0.000 0.250 328 K C -1.689 174.961 176.600 0.083 0.000 0.950 328 K CA -0.512 55.820 56.287 0.076 0.000 0.805 328 K CB 1.222 33.762 32.500 0.067 0.000 1.166 328 K HN 0.391 nan 8.250 nan 0.000 0.430 329 I N 5.506 126.120 120.570 0.074 0.000 2.354 329 I HA 0.311 4.482 4.170 0.002 0.000 0.292 329 I C -0.349 175.805 176.117 0.062 0.000 0.989 329 I CA -0.935 60.410 61.300 0.075 0.000 1.188 329 I CB 1.108 39.157 38.000 0.082 0.000 1.342 329 I HN 0.567 nan 8.210 nan 0.000 0.457 330 I N 5.649 126.253 120.570 0.057 0.000 2.330 330 I HA 0.430 4.601 4.170 0.002 0.000 0.289 330 I C 0.453 176.598 176.117 0.047 0.000 1.001 330 I CA -0.098 61.231 61.300 0.048 0.000 1.193 330 I CB 1.544 39.569 38.000 0.043 0.000 1.345 330 I HN 0.646 nan 8.210 nan 0.000 0.461 331 A N 7.965 130.813 122.820 0.046 0.000 2.664 331 A HA 0.736 5.057 4.320 0.002 0.000 0.338 331 A C -2.482 175.124 177.584 0.037 0.000 1.280 331 A CA -1.373 50.691 52.037 0.044 0.000 0.809 331 A CB -0.370 18.662 19.000 0.054 0.000 1.114 331 A HN 0.433 nan 8.150 nan 0.000 0.479 332 P HA 0.079 nan 4.420 nan 0.000 0.262 332 P C -1.690 175.627 177.300 0.029 0.000 1.182 332 P CA -0.792 62.329 63.100 0.035 0.000 0.761 332 P CB 0.631 32.353 31.700 0.038 0.000 0.795 333 P HA -0.157 nan 4.420 nan 0.000 0.223 333 P C 0.110 177.425 177.300 0.025 0.000 1.144 333 P CA 1.468 64.585 63.100 0.027 0.000 0.783 333 P CB 0.208 31.928 31.700 0.033 0.000 0.771 334 E N -0.487 119.737 120.200 0.041 0.000 2.569 334 E HA 0.094 4.445 4.350 0.002 0.000 0.205 334 E C 1.468 178.075 176.600 0.012 0.000 1.006 334 E CA -0.336 56.096 56.400 0.052 0.000 0.985 334 E CB -0.507 29.274 29.700 0.135 0.000 1.060 334 E HN 0.275 nan 8.360 nan 0.000 0.460 335 R N 1.220 121.713 120.500 -0.011 0.000 2.332 335 R HA -0.177 4.164 4.340 0.002 0.000 0.239 335 R C 1.665 177.912 176.300 -0.089 0.000 1.160 335 R CA 1.279 57.365 56.100 -0.023 0.000 1.020 335 R CB -0.329 29.963 30.300 -0.013 0.000 0.859 335 R HN 0.094 nan 8.270 nan 0.000 0.478 336 K N 0.327 120.596 120.400 -0.219 0.000 2.217 336 K HA -0.110 4.211 4.320 0.002 0.000 0.202 336 K C 0.207 176.514 176.600 -0.489 0.000 1.051 336 K CA 0.984 57.020 56.287 -0.419 0.000 0.952 336 K CB 0.183 32.291 32.500 -0.652 0.000 0.736 336 K HN 0.308 nan 8.250 nan 0.000 0.453 337 Y N -0.534 119.788 120.300 0.037 0.000 2.660 337 Y HA 0.278 4.829 4.550 0.002 0.000 0.254 337 Y C 1.570 177.557 175.900 0.146 0.000 1.176 337 Y CA -0.499 57.652 58.100 0.086 0.000 1.195 337 Y CB 0.514 39.009 38.460 0.058 0.000 1.190 337 Y HN -0.043 nan 8.280 nan 0.000 0.535 338 S N -0.147 115.657 115.700 0.174 0.000 2.387 338 S HA -0.181 4.290 4.470 0.002 0.000 0.230 338 S C 2.185 176.862 174.600 0.127 0.000 1.035 338 S CA 1.726 60.008 58.200 0.136 0.000 1.014 338 S CB -0.413 62.826 63.200 0.065 0.000 0.836 338 S HN 0.313 nan 8.310 nan 0.000 0.466 339 V N -0.072 119.915 119.914 0.122 0.000 2.295 339 V HA -0.183 3.938 4.120 0.002 0.000 0.246 339 V C 1.846 178.000 176.094 0.100 0.000 1.049 339 V CA 1.791 64.141 62.300 0.083 0.000 1.024 339 V CB -0.641 31.226 31.823 0.074 0.000 0.648 339 V HN 0.694 nan 8.190 nan 0.000 0.447 340 W N 0.534 121.862 121.300 0.046 0.000 2.355 340 W HA -0.165 4.496 4.660 0.002 0.000 0.309 340 W C 2.250 178.782 176.519 0.022 0.000 1.206 340 W CA 1.850 59.215 57.345 0.033 0.000 1.284 340 W CB -0.213 29.277 29.460 0.050 0.000 1.145 340 W HN 0.173 nan 8.180 nan 0.000 0.502 341 I N 0.639 121.395 120.570 0.311 0.000 2.163 341 I HA -0.277 3.894 4.170 0.002 0.000 0.243 341 I C 2.642 178.705 176.117 -0.089 0.000 1.085 341 I CA 1.684 63.064 61.300 0.133 0.000 1.347 341 I CB -1.373 36.767 38.000 0.234 0.000 1.044 341 I HN 0.203 nan 8.210 nan 0.000 0.408 342 G N 0.425 109.199 108.800 -0.043 0.000 2.442 342 G HA2 -0.200 3.761 3.960 0.002 0.000 0.219 342 G HA3 -0.200 3.761 3.960 0.002 0.000 0.219 342 G C 1.697 176.503 174.900 -0.156 0.000 1.141 342 G CA 0.870 45.940 45.100 -0.050 0.000 0.763 342 G HN 0.520 nan 8.290 nan 0.000 0.554 343 G N 0.077 108.721 108.800 -0.260 0.000 2.448 343 G HA2 -0.097 3.864 3.960 0.002 0.000 0.218 343 G HA3 -0.097 3.864 3.960 0.002 0.000 0.218 343 G C 2.017 176.618 174.900 -0.497 0.000 1.135 343 G CA 1.415 46.299 45.100 -0.360 0.000 0.784 343 G HN 0.502 nan 8.290 nan 0.000 0.543 344 S N 0.076 115.402 115.700 -0.624 0.000 2.368 344 S HA -0.008 4.463 4.470 0.002 0.000 0.224 344 S C 2.376 176.779 174.600 -0.328 0.000 1.029 344 S CA 0.794 58.635 58.200 -0.599 0.000 0.988 344 S CB -0.237 62.516 63.200 -0.744 0.000 0.838 344 S HN 0.359 nan 8.310 nan 0.000 0.462 345 I N 0.999 121.413 120.570 -0.259 0.000 2.252 345 I HA -0.127 4.044 4.170 0.002 0.000 0.245 345 I C 2.383 178.338 176.117 -0.271 0.000 1.102 345 I CA 0.930 62.113 61.300 -0.194 0.000 1.385 345 I CB -0.376 37.543 38.000 -0.136 0.000 1.064 345 I HN 0.336 nan 8.210 nan 0.000 0.414 346 L N 1.419 122.427 121.223 -0.358 0.000 1.989 346 L HA -0.164 4.177 4.340 0.002 0.000 0.211 346 L C 2.462 178.830 176.870 -0.837 0.000 1.071 346 L CA 2.218 56.741 54.840 -0.529 0.000 0.749 346 L CB -0.586 41.158 42.059 -0.525 0.000 0.890 346 L HN 0.173 nan 8.230 nan 0.000 0.431 347 A N -1.970 120.320 122.820 -0.883 0.000 2.209 347 A HA -0.050 4.271 4.320 0.002 0.000 0.212 347 A C 2.240 179.692 177.584 -0.219 0.000 1.158 347 A CA 1.424 52.942 52.037 -0.866 0.000 0.742 347 A CB -0.546 18.203 19.000 -0.418 0.000 0.790 347 A HN 0.535 nan 8.150 nan 0.000 0.472 348 S N -0.518 115.066 115.700 -0.193 0.000 2.486 348 S HA 0.233 4.704 4.470 0.002 0.000 0.220 348 S C 0.618 175.204 174.600 -0.024 0.000 1.011 348 S CA -0.322 57.851 58.200 -0.044 0.000 0.921 348 S CB -0.220 62.949 63.200 -0.052 0.000 0.785 348 S HN 0.511 nan 8.310 nan 0.000 0.517 349 L N 2.790 123.962 121.223 -0.085 0.000 2.525 349 L HA 0.046 4.388 4.340 0.002 0.000 0.278 349 L C 1.711 178.590 176.870 0.016 0.000 1.218 349 L CA -0.353 54.456 54.840 -0.052 0.000 0.878 349 L CB 0.342 42.336 42.059 -0.108 0.000 1.127 349 L HN 0.285 nan 8.230 nan 0.000 0.492 350 S N -0.216 115.489 115.700 0.008 0.000 2.440 350 S HA -0.202 4.269 4.470 0.002 0.000 0.238 350 S C 1.693 176.303 174.600 0.017 0.000 1.010 350 S CA 1.390 59.605 58.200 0.025 0.000 0.972 350 S CB -0.655 62.551 63.200 0.009 0.000 0.774 350 S HN 0.900 nan 8.310 nan 0.000 0.501 351 T N -2.097 112.453 114.554 -0.007 0.000 3.023 351 T HA 0.109 4.460 4.350 0.002 0.000 0.266 351 T C 1.324 175.994 174.700 -0.050 0.000 1.093 351 T CA 0.248 62.330 62.100 -0.030 0.000 1.129 351 T CB -0.733 68.104 68.868 -0.052 0.000 0.899 351 T HN 0.257 nan 8.240 nan 0.000 0.491 352 F N 2.165 121.973 119.950 -0.236 0.000 2.408 352 F HA 0.040 4.568 4.527 0.002 0.000 0.300 352 F C 2.490 178.034 175.800 -0.428 0.000 1.090 352 F CA 0.492 58.232 58.000 -0.435 0.000 1.427 352 F CB -0.585 38.100 39.000 -0.524 0.000 1.070 352 F HN 0.250 nan 8.300 nan 0.000 0.549 353 Q N 0.055 119.784 119.800 -0.118 0.000 2.096 353 Q HA -0.272 4.069 4.340 0.002 0.000 0.208 353 Q C 2.103 178.097 176.000 -0.010 0.000 0.993 353 Q CA 2.390 58.235 55.803 0.071 0.000 0.862 353 Q CB -0.114 28.681 28.738 0.095 0.000 0.915 353 Q HN 0.567 nan 8.270 nan 0.000 0.416 354 Q N -0.756 118.969 119.800 -0.126 0.000 2.187 354 Q HA -0.067 4.274 4.340 0.002 0.000 0.199 354 Q C 1.829 177.720 176.000 -0.181 0.000 0.957 354 Q CA 0.919 56.662 55.803 -0.099 0.000 0.857 354 Q CB -0.174 28.521 28.738 -0.071 0.000 0.929 354 Q HN 0.495 nan 8.270 nan 0.000 0.453 355 M N -0.346 118.997 119.600 -0.429 0.000 2.659 355 M HA 0.034 4.515 4.480 0.002 0.000 0.243 355 M C 0.066 176.086 176.300 -0.467 0.000 1.111 355 M CA 0.357 55.380 55.300 -0.462 0.000 1.070 355 M CB -0.175 32.065 32.600 -0.600 0.000 1.525 355 M HN 0.125 nan 8.290 nan 0.000 0.517 356 W N 1.077 122.098 121.300 -0.466 0.000 1.975 356 W HA 0.144 4.804 4.660 0.001 0.000 0.359 356 W C 0.233 176.758 176.519 0.010 0.000 1.363 356 W CA -0.538 56.666 57.345 -0.235 0.000 1.376 356 W CB 0.453 29.799 29.460 -0.189 0.000 1.231 356 W HN -0.110 nan 8.180 nan 0.000 0.641 357 I N 1.646 122.491 120.570 0.459 0.000 2.447 357 I HA 0.138 4.309 4.170 0.002 0.000 0.287 357 I C 0.285 176.644 176.117 0.404 0.000 1.023 357 I CA -0.822 60.703 61.300 0.374 0.000 1.083 357 I CB 0.596 38.849 38.000 0.422 0.000 1.245 357 I HN 0.347 nan 8.210 nan 0.000 0.434 358 T N 2.306 116.980 114.554 0.201 0.000 2.899 358 T HA 0.281 4.632 4.350 0.002 0.000 0.284 358 T C 1.145 175.752 174.700 -0.155 0.000 1.004 358 T CA -0.579 61.573 62.100 0.087 0.000 1.043 358 T CB 1.980 70.861 68.868 0.021 0.000 1.013 358 T HN 0.423 nan 8.240 nan 0.000 0.518 359 K N 0.820 121.111 120.400 -0.181 0.000 2.063 359 K HA -0.161 4.160 4.320 0.002 0.000 0.208 359 K C 2.219 178.650 176.600 -0.282 0.000 1.048 359 K CA 1.662 57.685 56.287 -0.440 0.000 0.928 359 K CB -0.498 31.951 32.500 -0.084 0.000 0.713 359 K HN 0.724 nan 8.250 nan 0.000 0.442 360 Q N 0.444 120.159 119.800 -0.142 0.000 2.061 360 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 360 Q C 2.045 177.982 176.000 -0.104 0.000 0.984 360 Q CA 1.960 57.705 55.803 -0.097 0.000 0.846 360 Q CB -0.178 28.525 28.738 -0.059 0.000 0.902 360 Q HN 0.426 nan 8.270 nan 0.000 0.421 361 E N -0.754 119.393 120.200 -0.089 0.000 2.110 361 E HA -0.231 4.120 4.350 0.002 0.000 0.193 361 E C 1.708 178.251 176.600 -0.096 0.000 0.988 361 E CA 0.808 57.170 56.400 -0.064 0.000 0.804 361 E CB -0.107 29.587 29.700 -0.009 0.000 0.745 361 E HN 0.464 nan 8.360 nan 0.000 0.458 362 Y N 1.921 122.027 120.300 -0.324 0.000 2.200 362 Y HA -0.194 4.357 4.550 0.002 0.000 0.290 362 Y C 1.603 177.365 175.900 -0.231 0.000 1.137 362 Y CA 2.010 59.893 58.100 -0.362 0.000 1.163 362 Y CB -0.142 37.777 38.460 -0.903 0.000 0.988 362 Y HN 0.068 nan 8.280 nan 0.000 0.518 363 D N 0.022 120.258 120.400 -0.274 0.000 2.182 363 D HA -0.163 4.478 4.640 0.002 0.000 0.201 363 D C 1.894 178.048 176.300 -0.243 0.000 0.986 363 D CA 1.493 55.346 54.000 -0.246 0.000 0.847 363 D CB -0.048 40.681 40.800 -0.118 0.000 0.942 363 D HN 0.499 nan 8.370 nan 0.000 0.467 364 E N 0.425 120.506 120.200 -0.200 0.000 2.045 364 E HA 0.085 4.436 4.350 0.002 0.000 0.190 364 E C 2.103 178.603 176.600 -0.167 0.000 0.968 364 E CA 0.810 57.121 56.400 -0.149 0.000 0.813 364 E CB -0.508 29.133 29.700 -0.098 0.000 0.780 364 E HN 0.211 nan 8.360 nan 0.000 0.455 365 A N 0.978 123.695 122.820 -0.173 0.000 2.021 365 A HA 0.312 4.633 4.320 0.002 0.000 0.216 365 A C 1.319 178.782 177.584 -0.201 0.000 1.163 365 A CA 1.323 53.277 52.037 -0.138 0.000 0.676 365 A CB -0.518 18.443 19.000 -0.065 0.000 0.818 365 A HN 0.316 nan 8.150 nan 0.000 0.453 366 G N -1.368 107.171 108.800 -0.435 0.000 2.741 366 G HA2 -0.178 3.783 3.960 0.002 0.000 0.222 366 G HA3 -0.178 3.783 3.960 0.002 0.000 0.222 366 G C -1.242 173.562 174.900 -0.160 0.000 1.364 366 G CA -0.209 44.561 45.100 -0.550 0.000 0.866 366 G HN 0.112 nan 8.290 nan 0.000 0.555 367 P HA -0.158 nan 4.420 nan 0.000 0.218 367 P C 2.151 179.552 177.300 0.167 0.000 1.152 367 P CA 2.774 66.036 63.100 0.270 0.000 0.857 367 P CB -0.204 31.591 31.700 0.159 0.000 0.787 368 S N -1.989 113.760 115.700 0.083 0.000 2.584 368 S HA -0.124 4.347 4.470 0.002 0.000 0.240 368 S C 1.657 176.304 174.600 0.079 0.000 0.975 368 S CA 0.511 58.749 58.200 0.063 0.000 0.949 368 S CB -1.225 61.991 63.200 0.027 0.000 0.761 368 S HN 0.039 nan 8.310 nan 0.000 0.536 369 I N 0.659 121.304 120.570 0.125 0.000 2.731 369 I HA 0.254 4.425 4.170 0.002 0.000 0.260 369 I C 1.240 177.444 176.117 0.145 0.000 1.138 369 I CA -0.122 61.258 61.300 0.133 0.000 1.461 369 I CB 0.056 38.156 38.000 0.167 0.000 1.128 369 I HN 0.272 nan 8.210 nan 0.000 0.438 370 V N 0.000 120.015 119.914 0.168 0.000 2.409 370 V HA 0.000 4.121 4.120 0.002 0.000 0.244 370 V CA 0.000 62.370 62.300 0.118 0.000 1.235 370 V CB 0.000 31.883 31.823 0.099 0.000 1.184 370 V HN 0.000 nan 8.190 nan 0.000 0.556