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 2vs1_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMRGVIRK LNDDGFGVLK GILVPFSAPG DEIIVERVER VKKRRVASQW DATA SEQUENCE KLVRSSPLRV XXXXXXXXKC GGCTLQHLNY DYQLEFKRKK LKRILGFEVE DATA SEQUENCE VVPSPKIFGH RNRIDLAITK DGIGFREXXK WWKIVDIDEX PVFGKTSREA DATA SEQUENCE IERLKEFIEE EKISVWNIKK DEGFLRYMVL REGKFTEEVM VNFVTKEGNL DATA SEQUENCE PDPTNYFDFD SIYWSVNRSK SDVSYGDIER FWGKEFIRER LDDVDYLIHP DATA SEQUENCE NSFFQTNSYQ AVNLVRKVSE LVEGEKILDM YSGVGTFGIY LAKRGFNVKG DATA SEQUENCE FDSNEFAIEM ARRNVEINNV DAEFEVASDR EVSVKGFDTV IVDPPRAGLH DATA SEQUENCE PRLVKRLNRE KPGVIVYVSC NPETFARDVK MLDYRIDEIV ALDMFPHTPH DATA SEQUENCE VELVAKLV 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.990 3.960 0.050 0.000 0.244 -2 G C 0.000 174.852 174.900 -0.081 0.000 0.946 -2 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 -1 S N 0.671 116.241 115.700 -0.217 0.000 2.481 -1 S HA -0.032 4.468 4.470 0.050 0.000 0.231 -1 S C 1.826 176.262 174.600 -0.272 0.000 0.996 -1 S CA 1.613 59.661 58.200 -0.254 0.000 0.942 -1 S CB -0.699 62.339 63.200 -0.271 0.000 0.768 -1 S HN 0.497 nan 8.310 nan 0.000 0.520 0 H N 0.971 120.047 119.070 0.010 0.000 2.518 0 H HA 0.134 4.720 4.556 0.050 0.000 0.289 0 H C 1.018 176.351 175.328 0.009 0.000 1.051 0 H CA 1.150 57.203 56.048 0.009 0.000 1.280 0 H CB -0.164 29.603 29.762 0.009 0.000 1.380 0 H HN 0.477 nan 8.280 nan 0.000 0.566 1 M N 0.052 119.694 119.600 0.071 0.000 2.405 1 M HA 0.182 4.692 4.480 0.050 0.000 0.292 1 M C 0.410 176.729 176.300 0.032 0.000 1.111 1 M CA 0.067 55.401 55.300 0.055 0.000 0.979 1 M CB 0.713 33.350 32.600 0.061 0.000 1.426 1 M HN 0.054 nan 8.290 nan 0.000 0.509 2 R N -0.271 120.234 120.500 0.009 0.000 2.651 2 R HA 0.698 5.068 4.340 0.050 0.000 0.278 2 R C -0.868 175.428 176.300 -0.008 0.000 1.010 2 R CA -0.118 55.984 56.100 0.003 0.000 0.896 2 R CB 2.197 32.493 30.300 -0.007 0.000 1.211 2 R HN 0.235 nan 8.270 nan 0.000 0.456 3 G N 0.996 109.795 108.800 -0.003 0.000 2.324 3 G HA2 0.243 4.233 3.960 0.050 0.000 0.293 3 G HA3 0.243 4.233 3.960 0.050 0.000 0.293 3 G C -1.997 172.898 174.900 -0.009 0.000 1.297 3 G CA -0.214 44.882 45.100 -0.008 0.000 0.853 3 G HN 0.633 nan 8.290 nan 0.000 0.535 4 V N 1.043 120.951 119.914 -0.010 0.000 2.472 4 V HA 0.687 4.837 4.120 0.050 0.000 0.290 4 V C 0.279 176.359 176.094 -0.024 0.000 1.037 4 V CA -1.126 61.166 62.300 -0.014 0.000 0.908 4 V CB 1.070 32.888 31.823 -0.008 0.000 0.985 4 V HN 0.683 nan 8.190 nan 0.000 0.454 5 I N 7.618 128.166 120.570 -0.038 0.000 2.533 5 I HA 0.354 4.554 4.170 0.050 0.000 0.284 5 I C 1.070 177.174 176.117 -0.021 0.000 1.109 5 I CA 0.136 61.411 61.300 -0.042 0.000 1.412 5 I CB 0.996 38.957 38.000 -0.064 0.000 1.396 5 I HN 0.750 nan 8.210 nan 0.000 0.543 6 R N 4.886 125.382 120.500 -0.007 0.000 2.250 6 R HA 0.170 4.540 4.340 0.050 0.000 0.194 6 R C 0.294 176.611 176.300 0.028 0.000 0.927 6 R CA 0.449 56.553 56.100 0.006 0.000 1.052 6 R CB 0.293 30.598 30.300 0.009 0.000 1.055 6 R HN 0.669 nan 8.270 nan 0.000 0.537 7 K N -0.197 120.227 120.400 0.039 0.000 2.533 7 K HA 0.445 4.795 4.320 0.050 0.000 0.272 7 K C -1.086 175.570 176.600 0.093 0.000 0.985 7 K CA -0.717 55.619 56.287 0.081 0.000 0.876 7 K CB 1.575 34.117 32.500 0.069 0.000 1.452 7 K HN -0.176 nan 8.250 nan 0.000 0.439 8 L N 2.256 123.574 121.223 0.159 0.000 2.334 8 L HA 0.371 4.741 4.340 0.050 0.000 0.276 8 L C 0.016 177.006 176.870 0.200 0.000 1.014 8 L CA -1.216 53.710 54.840 0.144 0.000 0.815 8 L CB 1.621 43.732 42.059 0.087 0.000 1.268 8 L HN 0.855 nan 8.230 nan 0.000 0.428 9 N N 0.166 118.936 118.700 0.117 0.000 2.328 9 N HA 0.018 4.788 4.740 0.050 0.000 0.277 9 N C 0.268 175.849 175.510 0.118 0.000 1.286 9 N CA -0.350 52.748 53.050 0.081 0.000 0.949 9 N CB 0.363 38.863 38.487 0.023 0.000 1.136 9 N HN 0.425 nan 8.380 nan 0.000 0.550 10 D N -1.254 119.157 120.400 0.018 0.000 2.219 10 D HA -0.067 4.603 4.640 0.050 0.000 0.205 10 D C 0.089 176.390 176.300 0.001 0.000 0.970 10 D CA 0.987 54.992 54.000 0.007 0.000 0.851 10 D CB -0.201 40.559 40.800 -0.067 0.000 0.943 10 D HN 0.509 nan 8.370 nan 0.000 0.488 11 D N -0.778 119.493 120.400 -0.215 0.000 2.328 11 D HA 0.148 4.818 4.640 0.050 0.000 0.226 11 D C 1.410 177.320 176.300 -0.650 0.000 1.066 11 D CA 0.477 54.184 54.000 -0.488 0.000 0.861 11 D CB 0.424 40.719 40.800 -0.842 0.000 0.912 11 D HN 0.231 nan 8.370 nan 0.000 0.521 12 G N 0.641 109.231 108.800 -0.350 0.000 2.143 12 G HA2 -0.266 3.724 3.960 0.050 0.000 0.249 12 G HA3 -0.266 3.724 3.960 0.050 0.000 0.249 12 G C -0.060 174.731 174.900 -0.181 0.000 0.981 12 G CA -0.414 44.422 45.100 -0.441 0.000 0.665 12 G HN 0.165 nan 8.290 nan 0.000 0.528 13 F N 1.395 121.265 119.950 -0.134 0.000 2.404 13 F HA 0.659 5.214 4.527 0.046 0.000 0.339 13 F C 1.226 176.965 175.800 -0.103 0.000 1.105 13 F CA -1.331 56.580 58.000 -0.150 0.000 1.087 13 F CB 0.912 39.836 39.000 -0.127 0.000 1.143 13 F HN 0.198 nan 8.300 nan 0.000 0.491 14 G N 1.380 110.220 108.800 0.066 0.000 2.544 14 G HA2 0.423 4.413 3.960 0.050 0.000 0.242 14 G HA3 0.423 4.413 3.960 0.050 0.000 0.242 14 G C -1.052 173.835 174.900 -0.021 0.000 1.247 14 G CA -0.356 44.738 45.100 -0.010 0.000 0.840 14 G HN 0.473 nan 8.290 nan 0.000 0.578 15 V N 2.370 122.274 119.914 -0.017 0.000 2.444 15 V HA 0.367 4.517 4.120 0.050 0.000 0.294 15 V C -0.452 175.620 176.094 -0.037 0.000 1.022 15 V CA -0.673 61.619 62.300 -0.015 0.000 0.850 15 V CB 1.442 33.275 31.823 0.016 0.000 0.992 15 V HN 0.625 nan 8.190 nan 0.000 0.426 16 L N 5.686 126.878 121.223 -0.052 0.000 2.324 16 L HA 0.553 4.923 4.340 0.050 0.000 0.274 16 L C 0.522 177.385 176.870 -0.012 0.000 1.012 16 L CA 0.038 54.851 54.840 -0.045 0.000 0.859 16 L CB 0.507 42.519 42.059 -0.078 0.000 1.224 16 L HN 0.703 nan 8.230 nan 0.000 0.429 17 K N 4.219 124.622 120.400 0.004 0.000 3.035 17 K HA -0.234 4.116 4.320 0.050 0.000 0.262 17 K C 0.949 177.561 176.600 0.021 0.000 1.024 17 K CA 0.739 57.040 56.287 0.024 0.000 0.748 17 K CB -1.629 30.899 32.500 0.047 0.000 1.247 17 K HN 1.212 nan 8.250 nan 0.000 0.482 18 G N -0.653 108.154 108.800 0.012 0.000 2.232 18 G HA2 -0.279 3.711 3.960 0.050 0.000 0.226 18 G HA3 -0.279 3.711 3.960 0.050 0.000 0.226 18 G C 0.245 175.151 174.900 0.010 0.000 0.996 18 G CA 0.088 45.196 45.100 0.013 0.000 0.626 18 G HN 0.306 nan 8.290 nan 0.000 0.509 19 I N 2.030 122.599 120.570 -0.002 0.000 2.440 19 I HA 0.407 4.607 4.170 0.050 0.000 0.294 19 I C 0.827 176.926 176.117 -0.029 0.000 0.995 19 I CA -0.784 60.508 61.300 -0.012 0.000 1.306 19 I CB 1.246 39.235 38.000 -0.018 0.000 1.407 19 I HN -0.028 nan 8.210 nan 0.000 0.501 20 L N 6.548 127.758 121.223 -0.022 0.000 2.305 20 L HA 0.382 4.752 4.340 0.050 0.000 0.281 20 L C -0.580 176.210 176.870 -0.134 0.000 1.085 20 L CA -0.542 54.283 54.840 -0.024 0.000 0.813 20 L CB 1.170 43.257 42.059 0.047 0.000 1.157 20 L HN 0.306 nan 8.230 nan 0.000 0.436 21 V N 4.550 124.348 119.914 -0.193 0.000 2.385 21 V HA 0.283 4.433 4.120 0.050 0.000 0.277 21 V C -2.274 173.600 176.094 -0.367 0.000 1.012 21 V CA -1.528 60.540 62.300 -0.386 0.000 0.832 21 V CB 1.565 33.018 31.823 -0.617 0.000 1.028 21 V HN 0.591 nan 8.190 nan 0.000 0.436 22 P HA 0.413 nan 4.420 nan 0.000 0.274 22 P C -0.149 177.080 177.300 -0.118 0.000 1.231 22 P CA 0.017 62.835 63.100 -0.470 0.000 0.790 22 P CB 0.162 31.444 31.700 -0.698 0.000 0.951 23 F N -1.537 118.368 119.950 -0.076 0.000 3.058 23 F HA -0.213 4.340 4.527 0.043 0.000 0.295 23 F C 0.567 176.260 175.800 -0.178 0.000 0.875 23 F CA 0.903 58.687 58.000 -0.360 0.000 1.150 23 F CB -2.694 36.216 39.000 -0.149 0.000 1.175 23 F HN 0.240 nan 8.300 nan 0.000 0.599 24 S N -0.925 114.780 115.700 0.009 0.000 2.689 24 S HA 0.990 5.490 4.470 0.050 0.000 0.306 24 S C -0.260 174.464 174.600 0.207 0.000 1.104 24 S CA -0.324 57.890 58.200 0.022 0.000 0.973 24 S CB 2.702 65.656 63.200 -0.409 0.000 1.121 24 S HN 1.165 nan 8.310 nan 0.000 0.523 25 A N 0.856 123.747 122.820 0.119 0.000 2.414 25 A HA 0.837 5.187 4.320 0.050 0.000 0.306 25 A C -3.210 174.356 177.584 -0.029 0.000 1.054 25 A CA -2.196 49.877 52.037 0.060 0.000 0.724 25 A CB 0.874 19.905 19.000 0.052 0.000 1.267 25 A HN 0.593 nan 8.150 nan 0.000 0.418 26 P HA 0.305 nan 4.420 nan 0.000 0.264 26 P C 1.068 178.309 177.300 -0.098 0.000 1.193 26 P CA 2.073 65.124 63.100 -0.081 0.000 0.763 26 P CB 0.767 32.411 31.700 -0.093 0.000 0.810 27 G N 1.859 110.627 108.800 -0.054 0.000 2.195 27 G HA2 -0.195 3.795 3.960 0.050 0.000 0.246 27 G HA3 -0.195 3.795 3.960 0.050 0.000 0.246 27 G C 0.041 174.932 174.900 -0.015 0.000 0.984 27 G CA -0.327 44.750 45.100 -0.039 0.000 0.633 27 G HN 0.489 nan 8.290 nan 0.000 0.525 28 D N 1.054 121.450 120.400 -0.007 0.000 2.414 28 D HA 0.442 5.112 4.640 0.050 0.000 0.242 28 D C 0.409 176.720 176.300 0.018 0.000 1.129 28 D CA 0.357 54.373 54.000 0.027 0.000 0.885 28 D CB 0.995 41.814 40.800 0.032 0.000 1.198 28 D HN 0.511 nan 8.370 nan 0.000 0.437 29 E N 1.945 122.170 120.200 0.043 0.000 2.171 29 E HA 0.528 4.909 4.350 0.050 0.000 0.271 29 E C -0.760 175.883 176.600 0.071 0.000 0.916 29 E CA -0.690 55.731 56.400 0.036 0.000 0.774 29 E CB 0.916 30.635 29.700 0.031 0.000 1.128 29 E HN 0.504 nan 8.360 nan 0.000 0.403 30 I N 1.010 121.616 120.570 0.059 0.000 3.074 30 I HA 0.580 4.780 4.170 0.050 0.000 0.310 30 I C -1.420 174.755 176.117 0.098 0.000 1.153 30 I CA -1.142 60.230 61.300 0.119 0.000 0.993 30 I CB 2.068 40.126 38.000 0.097 0.000 1.237 30 I HN 0.428 nan 8.210 nan 0.000 0.443 31 I N 4.018 124.677 120.570 0.149 0.000 2.418 31 I HA 0.365 4.565 4.170 0.050 0.000 0.287 31 I C -0.656 175.561 176.117 0.167 0.000 1.008 31 I CA -1.088 60.280 61.300 0.115 0.000 1.104 31 I CB 2.044 40.099 38.000 0.091 0.000 1.264 31 I HN 0.322 nan 8.210 nan 0.000 0.438 32 V N 6.761 126.750 119.914 0.125 0.000 2.427 32 V HA 0.105 4.255 4.120 0.050 0.000 0.268 32 V C 0.959 177.125 176.094 0.120 0.000 1.046 32 V CA 0.119 62.506 62.300 0.145 0.000 0.970 32 V CB 0.737 32.607 31.823 0.079 0.000 1.001 32 V HN 0.806 nan 8.190 nan 0.000 0.476 33 E N 3.665 123.947 120.200 0.136 0.000 2.190 33 E HA 0.120 4.500 4.350 0.050 0.000 0.191 33 E C 0.958 177.601 176.600 0.072 0.000 0.978 33 E CA 0.296 56.748 56.400 0.086 0.000 0.839 33 E CB 0.577 30.318 29.700 0.068 0.000 0.787 33 E HN 0.581 nan 8.360 nan 0.000 0.473 34 R N 0.526 121.077 120.500 0.085 0.000 2.604 34 R HA 0.299 4.669 4.340 0.050 0.000 0.270 34 R C -1.589 174.758 176.300 0.077 0.000 1.052 34 R CA -0.561 55.580 56.100 0.069 0.000 0.902 34 R CB 1.834 32.168 30.300 0.056 0.000 1.233 34 R HN -0.008 nan 8.270 nan 0.000 0.455 35 V N -0.153 119.797 119.914 0.060 0.000 2.667 35 V HA 0.673 4.823 4.120 0.050 0.000 0.308 35 V C -0.497 175.625 176.094 0.048 0.000 1.048 35 V CA -0.521 61.810 62.300 0.052 0.000 0.928 35 V CB 1.865 33.712 31.823 0.041 0.000 1.004 35 V HN 0.896 nan 8.190 nan 0.000 0.444 36 E N 2.278 122.506 120.200 0.047 0.000 2.259 36 E HA 0.596 4.976 4.350 0.050 0.000 0.257 36 E C -0.872 175.754 176.600 0.042 0.000 0.998 36 E CA -1.103 55.325 56.400 0.047 0.000 0.866 36 E CB 1.766 31.501 29.700 0.058 0.000 1.220 36 E HN 0.706 nan 8.360 nan 0.000 0.415 37 R N 0.542 121.068 120.500 0.043 0.000 2.265 37 R HA 0.458 4.828 4.340 0.050 0.000 0.319 37 R C -1.090 175.241 176.300 0.050 0.000 1.006 37 R CA -0.521 55.604 56.100 0.042 0.000 0.880 37 R CB 1.016 31.338 30.300 0.037 0.000 1.077 37 R HN 0.133 nan 8.270 nan 0.000 0.454 38 V N 3.170 123.115 119.914 0.051 0.000 2.569 38 V HA 0.189 4.339 4.120 0.050 0.000 0.301 38 V C 0.353 176.484 176.094 0.062 0.000 1.044 38 V CA -1.002 61.335 62.300 0.062 0.000 0.874 38 V CB 1.504 33.367 31.823 0.068 0.000 1.002 38 V HN 0.858 nan 8.190 nan 0.000 0.424 39 K N 3.429 123.865 120.400 0.060 0.000 3.035 39 K HA -0.259 4.091 4.320 0.050 0.000 0.262 39 K C 0.842 177.469 176.600 0.045 0.000 1.024 39 K CA 1.201 57.520 56.287 0.054 0.000 0.748 39 K CB -0.882 31.655 32.500 0.062 0.000 1.247 39 K HN 0.888 nan 8.250 nan 0.000 0.482 40 K N -1.415 119.010 120.400 0.041 0.000 3.349 40 K HA -0.243 4.107 4.320 0.050 0.000 0.310 40 K C -0.650 175.970 176.600 0.034 0.000 1.267 40 K CA 1.676 57.984 56.287 0.034 0.000 0.920 40 K CB -0.274 32.243 32.500 0.028 0.000 1.240 40 K HN 0.276 nan 8.250 nan 0.000 0.453 41 R N 0.906 121.431 120.500 0.041 0.000 2.604 41 R HA 0.332 4.702 4.340 0.050 0.000 0.287 41 R C -0.374 175.948 176.300 0.038 0.000 0.970 41 R CA -0.779 55.345 56.100 0.040 0.000 0.946 41 R CB 1.337 31.668 30.300 0.051 0.000 1.127 41 R HN 0.135 nan 8.270 nan 0.000 0.473 42 R N 1.040 121.558 120.500 0.030 0.000 2.267 42 R HA 0.287 4.657 4.340 0.050 0.000 0.319 42 R C -0.750 175.560 176.300 0.016 0.000 1.067 42 R CA -0.121 55.994 56.100 0.025 0.000 0.936 42 R CB 0.599 30.912 30.300 0.021 0.000 1.006 42 R HN 0.250 nan 8.270 nan 0.000 0.452 43 V N 3.884 123.806 119.914 0.014 0.000 2.495 43 V HA 0.482 4.632 4.120 0.050 0.000 0.298 43 V C -0.015 176.081 176.094 0.004 0.000 1.031 43 V CA -1.128 61.164 62.300 -0.012 0.000 0.871 43 V CB 1.705 33.515 31.823 -0.022 0.000 0.988 43 V HN 0.949 nan 8.190 nan 0.000 0.432 44 A N 3.409 126.223 122.820 -0.009 0.000 2.492 44 A HA 0.445 4.795 4.320 0.050 0.000 0.254 44 A C 1.190 178.854 177.584 0.134 0.000 1.091 44 A CA 0.456 52.533 52.037 0.066 0.000 0.768 44 A CB 0.272 19.293 19.000 0.034 0.000 1.028 44 A HN 1.162 nan 8.150 nan 0.000 0.498 45 S N 1.419 117.203 115.700 0.140 0.000 2.499 45 S HA 0.158 4.658 4.470 0.050 0.000 0.225 45 S C 0.612 175.293 174.600 0.136 0.000 1.050 45 S CA 0.311 58.586 58.200 0.125 0.000 0.928 45 S CB 0.006 63.257 63.200 0.085 0.000 0.803 45 S HN 0.823 nan 8.310 nan 0.000 0.506 46 Q N 0.467 120.359 119.800 0.152 0.000 2.323 46 Q HA 0.510 4.880 4.340 0.050 0.000 0.271 46 Q C -2.042 174.087 176.000 0.216 0.000 1.048 46 Q CA -1.009 54.850 55.803 0.094 0.000 0.792 46 Q CB 1.763 30.523 28.738 0.037 0.000 1.280 46 Q HN 0.635 nan 8.270 nan 0.000 0.441 47 W N 2.458 123.758 121.300 -0.000 0.000 3.137 47 W HA 0.555 5.239 4.660 0.041 0.000 0.324 47 W C -2.053 174.467 176.519 0.002 0.000 1.253 47 W CA -0.858 56.489 57.345 0.003 0.000 1.183 47 W CB 0.820 30.283 29.460 0.005 0.000 1.424 47 W HN 0.625 nan 8.180 nan 0.000 0.566 48 K N 2.248 122.793 120.400 0.241 0.000 2.345 48 K HA 0.502 4.852 4.320 0.050 0.000 0.255 48 K C -1.568 175.186 176.600 0.256 0.000 0.934 48 K CA -0.789 55.545 56.287 0.078 0.000 0.801 48 K CB 2.327 34.852 32.500 0.042 0.000 1.137 48 K HN 0.488 nan 8.250 nan 0.000 0.424 49 L N 5.842 127.164 121.223 0.165 0.000 2.325 49 L HA 0.137 4.507 4.340 0.050 0.000 0.284 49 L C 0.115 177.066 176.870 0.135 0.000 1.089 49 L CA 0.364 55.359 54.840 0.258 0.000 0.836 49 L CB 1.183 43.374 42.059 0.220 0.000 1.184 49 L HN 0.679 nan 8.230 nan 0.000 0.444 50 V N 4.932 124.922 119.914 0.126 0.000 2.825 50 V HA 0.251 4.401 4.120 0.050 0.000 0.246 50 V C 0.947 177.077 176.094 0.061 0.000 1.068 50 V CA 0.502 62.847 62.300 0.075 0.000 1.088 50 V CB -0.299 31.562 31.823 0.063 0.000 0.733 50 V HN 0.797 nan 8.190 nan 0.000 0.468 51 R N -0.349 120.194 120.500 0.071 0.000 2.522 51 R HA 0.376 4.746 4.340 0.050 0.000 0.283 51 R C -1.008 175.331 176.300 0.065 0.000 1.074 51 R CA -0.183 55.949 56.100 0.053 0.000 0.925 51 R CB 1.977 32.300 30.300 0.037 0.000 1.205 51 R HN 0.213 nan 8.270 nan 0.000 0.436 52 S N 1.569 117.304 115.700 0.058 0.000 2.505 52 S HA 0.047 4.547 4.470 0.050 0.000 0.276 52 S C -0.014 174.611 174.600 0.042 0.000 1.274 52 S CA 0.015 58.254 58.200 0.065 0.000 1.053 52 S CB 1.204 64.439 63.200 0.058 0.000 0.919 52 S HN 0.576 nan 8.310 nan 0.000 0.490 53 S N 4.481 120.205 115.700 0.040 0.000 2.552 53 S HA 0.107 4.607 4.470 0.050 0.000 0.289 53 S C -1.378 173.216 174.600 -0.010 0.000 1.304 53 S CA -1.078 57.122 58.200 -0.001 0.000 1.063 53 S CB 0.419 63.607 63.200 -0.021 0.000 0.848 53 S HN 0.523 nan 8.310 nan 0.000 0.499 54 P HA 0.051 nan 4.420 nan 0.000 0.242 54 P C 0.777 178.050 177.300 -0.045 0.000 1.197 54 P CA 0.579 63.665 63.100 -0.024 0.000 0.765 54 P CB -0.014 31.671 31.700 -0.026 0.000 0.936 55 L N -1.254 119.908 121.223 -0.101 0.000 2.567 55 L HA 0.127 4.497 4.340 0.050 0.000 0.225 55 L C 1.326 178.160 176.870 -0.060 0.000 1.119 55 L CA -0.046 54.700 54.840 -0.155 0.000 0.871 55 L CB -0.261 41.518 42.059 -0.465 0.000 1.036 55 L HN -0.115 nan 8.230 nan 0.000 0.459 56 R N -0.120 120.372 120.500 -0.013 0.000 2.594 56 R HA 0.259 4.629 4.340 0.050 0.000 0.272 56 R C -0.088 176.249 176.300 0.062 0.000 1.074 56 R CA -0.322 55.803 56.100 0.042 0.000 1.105 56 R CB 1.467 31.826 30.300 0.098 0.000 1.008 56 R HN -0.133 nan 8.270 nan 0.000 0.472 67 C N -1.098 118.049 119.300 -0.255 0.000 3.241 67 C HA 0.810 5.300 4.460 0.050 0.000 0.312 67 C C 0.698 175.112 174.990 -0.960 0.000 1.350 67 C CA -1.159 57.512 59.018 -0.579 0.000 1.415 67 C CB 0.984 28.640 27.740 -0.140 0.000 1.770 67 C HN 0.930 nan 8.230 nan 0.000 0.466 68 G N 0.046 108.240 108.800 -1.011 0.000 2.358 68 G HA2 0.508 4.498 3.960 0.050 0.000 0.273 68 G HA3 0.508 4.498 3.960 0.050 0.000 0.273 68 G C 1.099 175.937 174.900 -0.104 0.000 1.215 68 G CA 0.564 45.357 45.100 -0.512 0.000 0.910 68 G HN 2.564 nan 8.290 nan 0.000 0.467 69 G N 0.710 109.527 108.800 0.029 0.000 2.194 69 G HA2 -0.295 3.695 3.960 0.050 0.000 0.236 69 G HA3 -0.295 3.695 3.960 0.050 0.000 0.236 69 G C 0.715 175.693 174.900 0.131 0.000 0.987 69 G CA 0.273 45.439 45.100 0.110 0.000 0.635 69 G HN 1.024 nan 8.290 nan 0.000 0.520 70 C N 3.301 122.680 119.300 0.132 0.000 2.861 70 C HA 0.507 4.997 4.460 0.050 0.000 0.542 70 C C 2.200 177.375 174.990 0.308 0.000 1.074 70 C CA 0.580 59.722 59.018 0.206 0.000 1.232 70 C CB -1.668 26.177 27.740 0.174 0.000 1.433 70 C HN 0.684 nan 8.230 nan 0.000 0.606 71 T N -2.402 112.289 114.554 0.228 0.000 3.113 71 T HA 0.071 4.451 4.350 0.050 0.000 0.256 71 T C 1.023 175.879 174.700 0.260 0.000 1.131 71 T CA 0.857 63.069 62.100 0.187 0.000 1.074 71 T CB -0.102 68.765 68.868 -0.000 0.000 0.944 71 T HN 0.608 nan 8.240 nan 0.000 0.516 72 L N -0.047 121.335 121.223 0.264 0.000 2.728 72 L HA 0.353 4.723 4.340 0.050 0.000 0.238 72 L C 2.538 179.566 176.870 0.264 0.000 1.143 72 L CA -0.031 54.923 54.840 0.189 0.000 0.937 72 L CB -0.245 41.805 42.059 -0.015 0.000 1.225 72 L HN 0.257 nan 8.230 nan 0.000 0.507 73 Q N 0.512 120.579 119.800 0.445 0.000 2.291 73 Q HA -0.181 4.189 4.340 0.050 0.000 0.205 73 Q C 1.970 178.155 176.000 0.308 0.000 0.970 73 Q CA 1.169 57.172 55.803 0.333 0.000 0.876 73 Q CB 0.172 29.025 28.738 0.192 0.000 0.935 73 Q HN 0.653 nan 8.270 nan 0.000 0.455 74 H N -1.246 117.969 119.070 0.242 0.000 2.556 74 H HA 0.129 4.723 4.556 0.062 0.000 0.268 74 H C -0.000 175.444 175.328 0.193 0.000 0.996 74 H CA 0.044 56.213 56.048 0.203 0.000 1.157 74 H CB -0.410 29.495 29.762 0.238 0.000 1.355 74 H HN 0.164 nan 8.280 nan 0.000 0.597 75 L N 2.714 123.745 121.223 -0.319 0.000 2.307 75 L HA 0.169 4.539 4.340 0.050 0.000 0.282 75 L C 0.351 177.270 176.870 0.081 0.000 1.051 75 L CA -1.073 53.672 54.840 -0.160 0.000 0.804 75 L CB 1.308 43.280 42.059 -0.145 0.000 1.197 75 L HN 0.217 nan 8.230 nan 0.000 0.431 76 N N 0.570 119.339 118.700 0.116 0.000 2.415 76 N HA -0.114 4.656 4.740 0.050 0.000 0.248 76 N C 0.618 176.243 175.510 0.191 0.000 1.271 76 N CA -0.115 53.040 53.050 0.175 0.000 0.913 76 N CB 0.531 39.107 38.487 0.149 0.000 1.129 76 N HN 0.526 nan 8.380 nan 0.000 0.444 77 Y N 0.199 120.544 120.300 0.076 0.000 2.242 77 Y HA -0.096 4.474 4.550 0.033 0.000 0.291 77 Y C 1.212 177.107 175.900 -0.007 0.000 1.137 77 Y CA 1.568 59.674 58.100 0.009 0.000 1.181 77 Y CB -0.203 38.245 38.460 -0.019 0.000 0.989 77 Y HN 0.635 nan 8.280 nan 0.000 0.527 78 D N -1.087 119.299 120.400 -0.023 0.000 2.178 78 D HA -0.229 4.441 4.640 0.050 0.000 0.201 78 D C 1.798 178.048 176.300 -0.083 0.000 0.980 78 D CA 1.436 55.382 54.000 -0.091 0.000 0.842 78 D CB -0.519 40.296 40.800 0.025 0.000 0.948 78 D HN 0.465 nan 8.370 nan 0.000 0.472 79 Y N 1.672 121.918 120.300 -0.089 0.000 2.286 79 Y HA -0.091 4.486 4.550 0.044 0.000 0.293 79 Y C 2.287 178.145 175.900 -0.070 0.000 1.124 79 Y CA 1.218 59.280 58.100 -0.063 0.000 1.178 79 Y CB -0.206 38.231 38.460 -0.039 0.000 1.010 79 Y HN -0.075 nan 8.280 nan 0.000 0.536 80 Q N 0.158 119.770 119.800 -0.315 0.000 2.096 80 Q HA -0.259 4.111 4.340 0.050 0.000 0.208 80 Q C 2.240 178.037 176.000 -0.339 0.000 0.993 80 Q CA 2.489 58.099 55.803 -0.322 0.000 0.862 80 Q CB -0.508 28.074 28.738 -0.261 0.000 0.915 80 Q HN 0.512 nan 8.270 nan 0.000 0.416 81 L N 0.280 121.223 121.223 -0.466 0.000 2.083 81 L HA -0.194 4.176 4.340 0.050 0.000 0.209 81 L C 2.508 179.209 176.870 -0.282 0.000 1.083 81 L CA 1.239 55.852 54.840 -0.378 0.000 0.752 81 L CB -0.506 41.306 42.059 -0.412 0.000 0.899 81 L HN 0.335 nan 8.230 nan 0.000 0.433 82 E N 0.530 120.552 120.200 -0.298 0.000 2.072 82 E HA -0.272 4.108 4.350 0.050 0.000 0.191 82 E C 2.192 178.621 176.600 -0.285 0.000 0.985 82 E CA 1.228 57.481 56.400 -0.246 0.000 0.801 82 E CB -0.157 29.445 29.700 -0.164 0.000 0.750 82 E HN 0.397 nan 8.360 nan 0.000 0.452 83 F N 1.688 121.268 119.950 -0.617 0.000 2.126 83 F HA -0.152 4.405 4.527 0.050 0.000 0.299 83 F C 1.913 177.541 175.800 -0.286 0.000 1.096 83 F CA 1.650 59.371 58.000 -0.465 0.000 1.255 83 F CB -0.002 38.655 39.000 -0.572 0.000 0.997 83 F HN -0.120 nan 8.300 nan 0.000 0.479 84 K N 0.045 120.245 120.400 -0.334 0.000 2.097 84 K HA -0.139 4.211 4.320 0.050 0.000 0.206 84 K C 2.260 178.662 176.600 -0.330 0.000 1.049 84 K CA 1.480 57.553 56.287 -0.357 0.000 0.933 84 K CB -0.234 32.158 32.500 -0.181 0.000 0.717 84 K HN 0.268 nan 8.250 nan 0.000 0.442 85 R N 0.975 121.316 120.500 -0.265 0.000 2.096 85 R HA -0.093 4.277 4.340 0.050 0.000 0.235 85 R C 2.081 178.241 176.300 -0.233 0.000 1.127 85 R CA 1.416 57.387 56.100 -0.216 0.000 0.968 85 R CB 0.014 30.218 30.300 -0.161 0.000 0.861 85 R HN 0.133 nan 8.270 nan 0.000 0.440 86 K N 0.286 120.528 120.400 -0.263 0.000 2.076 86 K HA -0.101 4.249 4.320 0.050 0.000 0.204 86 K C 2.040 178.460 176.600 -0.301 0.000 1.051 86 K CA 0.839 56.986 56.287 -0.234 0.000 0.949 86 K CB -0.015 32.369 32.500 -0.194 0.000 0.726 86 K HN 0.029 nan 8.250 nan 0.000 0.443 87 K N 1.656 121.780 120.400 -0.461 0.000 2.009 87 K HA -0.160 4.190 4.320 0.050 0.000 0.210 87 K C 2.060 178.465 176.600 -0.325 0.000 1.049 87 K CA 1.304 57.310 56.287 -0.470 0.000 0.929 87 K CB -0.144 31.928 32.500 -0.712 0.000 0.714 87 K HN 0.033 nan 8.250 nan 0.000 0.440 88 L N 0.914 121.950 121.223 -0.313 0.000 2.042 88 L HA -0.205 4.165 4.340 0.050 0.000 0.210 88 L C 2.743 179.427 176.870 -0.310 0.000 1.076 88 L CA 1.714 56.382 54.840 -0.287 0.000 0.749 88 L CB -0.497 41.396 42.059 -0.278 0.000 0.893 88 L HN 0.299 nan 8.230 nan 0.000 0.432 89 K N 0.345 120.583 120.400 -0.270 0.000 2.097 89 K HA -0.188 4.162 4.320 0.050 0.000 0.206 89 K C 2.179 178.667 176.600 -0.186 0.000 1.049 89 K CA 1.212 57.360 56.287 -0.231 0.000 0.933 89 K CB 0.046 32.453 32.500 -0.155 0.000 0.717 89 K HN 0.155 nan 8.250 nan 0.000 0.442 90 R N 0.522 120.919 120.500 -0.173 0.000 2.092 90 R HA -0.052 4.318 4.340 0.050 0.000 0.226 90 R C 2.396 178.616 176.300 -0.133 0.000 1.140 90 R CA 1.975 57.997 56.100 -0.130 0.000 0.910 90 R CB -0.771 29.454 30.300 -0.125 0.000 0.822 90 R HN 0.145 nan 8.270 nan 0.000 0.433 91 I N 0.915 121.395 120.570 -0.150 0.000 2.132 91 I HA -0.366 3.834 4.170 0.050 0.000 0.238 91 I C 1.889 177.924 176.117 -0.137 0.000 1.012 91 I CA 1.484 62.704 61.300 -0.133 0.000 1.288 91 I CB -0.378 37.538 38.000 -0.139 0.000 0.997 91 I HN 0.167 nan 8.210 nan 0.000 0.402 92 L N 0.386 121.467 121.223 -0.237 0.000 2.554 92 L HA 0.124 4.494 4.340 0.050 0.000 0.226 92 L C 1.830 178.565 176.870 -0.225 0.000 1.137 92 L CA 1.271 55.921 54.840 -0.317 0.000 0.863 92 L CB -1.252 40.342 42.059 -0.775 0.000 0.985 92 L HN 0.531 nan 8.230 nan 0.000 0.451 93 G N -0.269 108.441 108.800 -0.150 0.000 2.175 93 G HA2 -0.339 3.651 3.960 0.050 0.000 0.265 93 G HA3 -0.339 3.651 3.960 0.050 0.000 0.265 93 G C 0.323 175.298 174.900 0.125 0.000 0.979 93 G CA 0.923 46.028 45.100 0.008 0.000 0.663 93 G HN 0.415 nan 8.290 nan 0.000 0.533 94 F N -2.043 117.891 119.950 -0.027 0.000 2.754 94 F HA 0.848 5.406 4.527 0.051 0.000 0.320 94 F C -0.402 175.377 175.800 -0.036 0.000 1.156 94 F CA -2.039 55.945 58.000 -0.026 0.000 0.950 94 F CB 0.516 39.506 39.000 -0.016 0.000 1.388 94 F HN -0.024 nan 8.300 nan 0.000 0.485 95 E N 0.832 121.153 120.200 0.202 0.000 2.266 95 E HA 0.567 4.947 4.350 0.050 0.000 0.277 95 E C -1.167 175.478 176.600 0.076 0.000 1.018 95 E CA -0.953 55.477 56.400 0.049 0.000 0.840 95 E CB 2.097 31.824 29.700 0.044 0.000 1.082 95 E HN 0.730 nan 8.360 nan 0.000 0.395 96 V N 1.636 121.524 119.914 -0.043 0.000 2.668 96 V HA 0.218 4.368 4.120 0.050 0.000 0.304 96 V C -0.717 175.339 176.094 -0.064 0.000 1.071 96 V CA -0.757 61.521 62.300 -0.036 0.000 0.894 96 V CB 1.772 33.531 31.823 -0.107 0.000 1.008 96 V HN 0.751 nan 8.190 nan 0.000 0.425 97 E N 3.663 123.840 120.200 -0.039 0.000 2.558 97 E HA 0.119 4.499 4.350 0.050 0.000 0.255 97 E C -0.687 175.867 176.600 -0.077 0.000 0.968 97 E CA 0.215 56.584 56.400 -0.052 0.000 0.939 97 E CB 1.158 30.838 29.700 -0.034 0.000 0.921 97 E HN 0.674 nan 8.360 nan 0.000 0.477 98 V N 5.772 125.630 119.914 -0.093 0.000 2.334 98 V HA 0.077 4.227 4.120 0.050 0.000 0.267 98 V C 0.284 176.328 176.094 -0.083 0.000 1.040 98 V CA -0.660 61.578 62.300 -0.102 0.000 0.866 98 V CB 1.130 32.873 31.823 -0.135 0.000 1.019 98 V HN 0.389 nan 8.190 nan 0.000 0.468 99 V N 8.573 128.448 119.914 -0.065 0.000 2.529 99 V HA 0.116 4.266 4.120 0.050 0.000 0.292 99 V C -1.857 174.218 176.094 -0.031 0.000 1.028 99 V CA -0.856 61.418 62.300 -0.044 0.000 1.074 99 V CB 0.746 32.546 31.823 -0.040 0.000 0.958 99 V HN 0.715 nan 8.190 nan 0.000 0.481 100 P HA 0.137 nan 4.420 nan 0.000 0.274 100 P C -0.263 177.067 177.300 0.049 0.000 1.237 100 P CA -0.191 62.958 63.100 0.081 0.000 0.793 100 P CB 0.561 32.358 31.700 0.161 0.000 0.977 101 S N 2.212 117.945 115.700 0.055 0.000 2.533 101 S HA 0.142 4.643 4.470 0.050 0.000 0.282 101 S C -1.454 173.060 174.600 -0.143 0.000 1.304 101 S CA -1.013 57.127 58.200 -0.100 0.000 1.063 101 S CB -0.393 62.653 63.200 -0.256 0.000 0.881 101 S HN 0.235 nan 8.310 nan 0.000 0.493 102 P HA -0.004 nan 4.420 nan 0.000 0.219 102 P C -0.303 176.838 177.300 -0.266 0.000 1.146 102 P CA 1.237 64.264 63.100 -0.123 0.000 0.808 102 P CB 0.206 31.889 31.700 -0.028 0.000 0.779 103 K N -0.510 119.672 120.400 -0.364 0.000 2.422 103 K HA 0.378 4.728 4.320 0.050 0.000 0.251 103 K C 0.509 176.854 176.600 -0.425 0.000 0.933 103 K CA -0.537 55.513 56.287 -0.395 0.000 0.798 103 K CB 2.049 34.208 32.500 -0.569 0.000 1.238 103 K HN -0.110 nan 8.250 nan 0.000 0.428 104 I N -1.841 118.453 120.570 -0.459 0.000 4.154 104 I HA 0.356 4.556 4.170 0.050 0.000 0.334 104 I C -0.623 175.109 176.117 -0.641 0.000 1.371 104 I CA -0.133 60.709 61.300 -0.763 0.000 1.110 104 I CB 0.440 37.771 38.000 -1.116 0.000 1.085 104 I HN 0.142 nan 8.210 nan 0.000 0.398 105 F N 1.579 121.640 119.950 0.186 0.000 2.556 105 F HA 0.706 5.254 4.527 0.035 0.000 0.314 105 F C 1.163 177.032 175.800 0.115 0.000 1.106 105 F CA -0.700 57.426 58.000 0.209 0.000 0.911 105 F CB 1.947 40.998 39.000 0.085 0.000 1.190 105 F HN 0.063 nan 8.300 nan 0.000 0.448 106 G N 1.352 110.275 108.800 0.204 0.000 2.179 106 G HA2 -0.335 3.655 3.960 0.050 0.000 0.260 106 G HA3 -0.335 3.655 3.960 0.050 0.000 0.260 106 G C 1.092 175.986 174.900 -0.009 0.000 0.977 106 G CA 0.603 45.722 45.100 0.033 0.000 0.641 106 G HN 0.962 nan 8.290 nan 0.000 0.533 107 H N -0.208 118.876 119.070 0.022 0.000 2.502 107 H HA 0.163 4.750 4.556 0.051 0.000 0.283 107 H C 1.337 176.683 175.328 0.030 0.000 1.015 107 H CA 0.817 56.926 56.048 0.102 0.000 1.298 107 H CB 0.117 29.895 29.762 0.028 0.000 1.411 107 H HN 0.496 nan 8.280 nan 0.000 0.556 108 R N 2.315 122.494 120.500 -0.534 0.000 2.308 108 R HA 0.032 4.402 4.340 0.050 0.000 0.305 108 R C 0.213 176.383 176.300 -0.216 0.000 1.053 108 R CA -0.104 55.831 56.100 -0.275 0.000 0.957 108 R CB 0.403 30.566 30.300 -0.228 0.000 1.022 108 R HN 0.394 nan 8.270 nan 0.000 0.461 109 N N 3.083 121.724 118.700 -0.097 0.000 2.235 109 N HA 0.038 4.808 4.740 0.050 0.000 0.209 109 N C -0.486 175.127 175.510 0.172 0.000 1.122 109 N CA -0.224 52.744 53.050 -0.137 0.000 0.845 109 N CB 0.573 38.985 38.487 -0.126 0.000 1.004 109 N HN 0.400 nan 8.380 nan 0.000 0.499 110 R N 0.763 121.443 120.500 0.300 0.000 2.515 110 R HA 0.435 4.805 4.340 0.050 0.000 0.278 110 R C -1.765 174.663 176.300 0.215 0.000 1.107 110 R CA -0.657 55.599 56.100 0.261 0.000 0.945 110 R CB 1.079 31.447 30.300 0.113 0.000 1.219 110 R HN 0.269 nan 8.270 nan 0.000 0.434 111 I N -0.023 120.567 120.570 0.033 0.000 2.769 111 I HA 0.536 4.736 4.170 0.050 0.000 0.298 111 I C -1.288 174.812 176.117 -0.029 0.000 1.128 111 I CA -1.054 60.242 61.300 -0.006 0.000 1.031 111 I CB 2.666 40.631 38.000 -0.058 0.000 1.235 111 I HN 0.311 nan 8.210 nan 0.000 0.423 112 D N 6.463 126.895 120.400 0.052 0.000 2.349 112 D HA 0.502 5.172 4.640 0.050 0.000 0.232 112 D C -0.613 175.839 176.300 0.252 0.000 1.071 112 D CA 0.058 54.122 54.000 0.107 0.000 0.832 112 D CB 2.249 43.078 40.800 0.048 0.000 1.086 112 D HN 0.465 nan 8.370 nan 0.000 0.504 113 L N 1.864 123.253 121.223 0.276 0.000 2.265 113 L HA 0.475 4.845 4.340 0.050 0.000 0.289 113 L C 0.703 177.788 176.870 0.359 0.000 1.033 113 L CA -0.934 54.081 54.840 0.292 0.000 0.814 113 L CB 1.271 43.440 42.059 0.183 0.000 1.203 113 L HN 0.325 nan 8.230 nan 0.000 0.423 114 A N 5.637 128.653 122.820 0.328 0.000 2.511 114 A HA 0.405 4.755 4.320 0.050 0.000 0.242 114 A C -0.109 177.533 177.584 0.096 0.000 1.069 114 A CA 0.173 52.262 52.037 0.088 0.000 0.763 114 A CB -0.152 18.923 19.000 0.125 0.000 1.001 114 A HN 0.687 nan 8.150 nan 0.000 0.498 115 I N 3.226 123.859 120.570 0.105 0.000 2.390 115 I HA 0.379 4.579 4.170 0.050 0.000 0.283 115 I C 0.491 176.691 176.117 0.138 0.000 1.016 115 I CA -0.112 61.256 61.300 0.113 0.000 1.151 115 I CB 1.567 39.637 38.000 0.117 0.000 1.293 115 I HN 0.836 nan 8.210 nan 0.000 0.458 116 T N 0.921 115.511 114.554 0.061 0.000 2.864 116 T HA 0.344 4.724 4.350 0.050 0.000 0.289 116 T C 0.698 175.397 174.700 -0.002 0.000 1.082 116 T CA -0.837 61.277 62.100 0.023 0.000 1.009 116 T CB 2.197 70.985 68.868 -0.134 0.000 1.234 116 T HN 0.553 nan 8.240 nan 0.000 0.526 117 K N -0.075 120.313 120.400 -0.020 0.000 2.147 117 K HA -0.086 4.264 4.320 0.050 0.000 0.205 117 K C 0.744 177.323 176.600 -0.034 0.000 1.049 117 K CA 1.851 58.129 56.287 -0.015 0.000 0.936 117 K CB -0.212 32.280 32.500 -0.013 0.000 0.722 117 K HN 0.562 nan 8.250 nan 0.000 0.446 118 D N 0.013 120.377 120.400 -0.059 0.000 2.388 118 D HA 0.224 4.894 4.640 0.050 0.000 0.221 118 D C -0.129 176.130 176.300 -0.067 0.000 1.133 118 D CA 0.674 54.636 54.000 -0.064 0.000 0.831 118 D CB 0.909 41.660 40.800 -0.082 0.000 0.962 118 D HN 0.417 nan 8.370 nan 0.000 0.502 119 G N 0.363 109.131 108.800 -0.053 0.000 2.312 119 G HA2 0.066 4.056 3.960 0.050 0.000 0.347 119 G HA3 0.066 4.056 3.960 0.050 0.000 0.347 119 G C -1.271 173.610 174.900 -0.032 0.000 1.564 119 G CA -1.020 44.050 45.100 -0.050 0.000 0.981 119 G HN 0.051 nan 8.290 nan 0.000 0.678 120 I N 1.911 122.478 120.570 -0.004 0.000 2.321 120 I HA 0.703 4.903 4.170 0.050 0.000 0.291 120 I C 1.033 177.164 176.117 0.023 0.000 0.998 120 I CA 0.610 61.931 61.300 0.036 0.000 1.227 120 I CB 1.093 39.137 38.000 0.072 0.000 1.368 120 I HN 1.246 nan 8.210 nan 0.000 0.466 121 G N 6.247 115.074 108.800 0.044 0.000 2.600 121 G HA2 0.255 4.245 3.960 0.050 0.000 0.103 121 G HA3 0.255 4.245 3.960 0.050 0.000 0.103 121 G C -1.439 173.550 174.900 0.149 0.000 1.090 121 G CA -0.528 44.608 45.100 0.060 0.000 1.090 121 G HN 0.523 nan 8.290 nan 0.000 0.500 122 F N -0.296 119.685 119.950 0.053 0.000 2.620 122 F HA 0.899 5.456 4.527 0.050 0.000 0.320 122 F C -0.048 175.768 175.800 0.026 0.000 1.069 122 F CA -1.554 56.495 58.000 0.082 0.000 0.953 122 F CB 1.201 40.260 39.000 0.099 0.000 1.322 122 F HN 0.436 nan 8.300 nan 0.000 0.479 123 R N 1.504 122.155 120.500 0.251 0.000 2.441 123 R HA 0.196 4.566 4.340 0.050 0.000 0.284 123 R C -0.004 176.355 176.300 0.098 0.000 1.070 123 R CA -0.638 55.495 56.100 0.055 0.000 1.047 123 R CB 1.140 31.470 30.300 0.051 0.000 1.016 123 R HN 0.840 nan 8.270 nan 0.000 0.477 128 W N 0.893 121.992 121.300 -0.335 0.000 2.341 128 W HA -0.241 4.448 4.660 0.050 0.000 0.283 128 W C 0.860 177.318 176.519 -0.101 0.000 1.215 128 W CA 1.389 58.678 57.345 -0.092 0.000 1.211 128 W CB -1.009 28.510 29.460 0.097 0.000 1.131 128 W HN 0.571 nan 8.180 nan 0.000 0.552 129 W N 1.931 122.605 121.300 -1.044 0.000 2.576 129 W HA 0.341 5.032 4.660 0.052 0.000 0.270 129 W C 0.664 176.859 176.519 -0.541 0.000 1.255 129 W CA 0.454 57.174 57.345 -1.042 0.000 1.314 129 W CB -0.747 27.953 29.460 -1.267 0.000 1.101 129 W HN -0.302 nan 8.180 nan 0.000 0.595 130 K N 1.522 121.410 120.400 -0.853 0.000 2.316 130 K HA 0.307 4.657 4.320 0.050 0.000 0.267 130 K C -0.992 175.338 176.600 -0.450 0.000 1.025 130 K CA -0.905 55.007 56.287 -0.625 0.000 0.896 130 K CB 0.635 32.636 32.500 -0.831 0.000 1.124 130 K HN -0.080 nan 8.250 nan 0.000 0.451 131 I N 4.741 125.108 120.570 -0.338 0.000 2.474 131 I HA 0.066 4.266 4.170 0.050 0.000 0.287 131 I C -0.747 175.159 176.117 -0.352 0.000 1.048 131 I CA -0.210 60.902 61.300 -0.313 0.000 1.383 131 I CB 1.301 39.156 38.000 -0.242 0.000 1.412 131 I HN 0.318 nan 8.210 nan 0.000 0.531 132 V N 7.010 126.614 119.914 -0.517 0.000 2.368 132 V HA 0.174 4.324 4.120 0.050 0.000 0.266 132 V C -0.127 175.704 176.094 -0.437 0.000 1.045 132 V CA -0.673 61.282 62.300 -0.576 0.000 0.899 132 V CB 0.782 31.963 31.823 -1.069 0.000 1.006 132 V HN 0.675 nan 8.190 nan 0.000 0.470 133 D N 5.231 125.482 120.400 -0.248 0.000 2.348 133 D HA 0.468 5.138 4.640 0.050 0.000 0.253 133 D C -0.172 176.074 176.300 -0.091 0.000 1.161 133 D CA -0.110 53.806 54.000 -0.140 0.000 0.876 133 D CB 0.734 41.476 40.800 -0.097 0.000 1.160 133 D HN 0.624 nan 8.370 nan 0.000 0.459 134 I N -0.038 120.517 120.570 -0.026 0.000 2.828 134 I HA 0.487 4.687 4.170 0.050 0.000 0.302 134 I C -0.597 175.549 176.117 0.049 0.000 1.101 134 I CA -0.791 60.529 61.300 0.033 0.000 1.031 134 I CB 2.458 40.526 38.000 0.114 0.000 1.231 134 I HN 0.098 nan 8.210 nan 0.000 0.427 135 D N 1.803 122.234 120.400 0.052 0.000 2.389 135 D HA 0.234 4.904 4.640 0.050 0.000 0.206 135 D C 0.209 176.556 176.300 0.077 0.000 1.055 135 D CA 0.783 54.817 54.000 0.056 0.000 0.856 135 D CB 0.953 41.776 40.800 0.038 0.000 0.957 135 D HN 0.701 nan 8.370 nan 0.000 0.509 139 V N -1.697 118.404 119.914 0.311 0.000 2.490 139 V HA -0.173 3.977 4.120 0.050 0.000 0.250 139 V C 2.000 178.070 176.094 -0.040 0.000 1.061 139 V CA 1.805 64.196 62.300 0.152 0.000 1.064 139 V CB -0.963 30.929 31.823 0.114 0.000 0.670 139 V HN 0.184 nan 8.190 nan 0.000 0.461 140 F N 1.915 121.846 119.950 -0.031 0.000 2.179 140 F HA 0.521 5.077 4.527 0.049 0.000 0.292 140 F C 1.475 177.272 175.800 -0.005 0.000 1.089 140 F CA 1.324 59.297 58.000 -0.046 0.000 1.295 140 F CB 0.169 39.163 39.000 -0.010 0.000 1.041 140 F HN 0.601 nan 8.300 nan 0.000 0.487 141 G N 0.286 109.232 108.800 0.242 0.000 2.396 141 G HA2 -0.213 3.777 3.960 0.050 0.000 0.254 141 G HA3 -0.213 3.777 3.960 0.050 0.000 0.254 141 G C 0.395 175.416 174.900 0.202 0.000 1.248 141 G CA -0.182 45.003 45.100 0.141 0.000 1.033 141 G HN 0.502 nan 8.290 nan 0.000 0.502 142 K N -0.922 119.558 120.400 0.134 0.000 2.283 142 K HA 0.032 4.382 4.320 0.050 0.000 0.202 142 K C 2.021 178.741 176.600 0.199 0.000 1.048 142 K CA 2.202 58.574 56.287 0.142 0.000 0.948 142 K CB -0.429 32.129 32.500 0.097 0.000 0.742 142 K HN 0.383 nan 8.250 nan 0.000 0.458 143 T N 1.410 116.112 114.554 0.247 0.000 2.803 143 T HA -0.159 4.221 4.350 0.050 0.000 0.269 143 T C 2.035 176.927 174.700 0.320 0.000 1.052 143 T CA 1.752 64.038 62.100 0.310 0.000 1.136 143 T CB -0.286 68.772 68.868 0.317 0.000 0.864 143 T HN 0.610 nan 8.240 nan 0.000 0.467 144 S N 1.650 117.536 115.700 0.310 0.000 2.402 144 S HA -0.098 4.402 4.470 0.050 0.000 0.229 144 S C 2.014 176.717 174.600 0.172 0.000 1.021 144 S CA 0.762 59.054 58.200 0.154 0.000 0.974 144 S CB -0.364 62.894 63.200 0.095 0.000 0.800 144 S HN 0.484 nan 8.310 nan 0.000 0.484 145 R N 1.586 122.190 120.500 0.174 0.000 2.080 145 R HA -0.150 4.220 4.340 0.050 0.000 0.236 145 R C 2.532 178.926 176.300 0.157 0.000 1.137 145 R CA 1.856 58.040 56.100 0.140 0.000 0.943 145 R CB -0.475 29.893 30.300 0.113 0.000 0.846 145 R HN 0.711 nan 8.270 nan 0.000 0.431 146 E N -0.220 120.099 120.200 0.198 0.000 2.051 146 E HA -0.208 4.172 4.350 0.050 0.000 0.192 146 E C 1.819 178.578 176.600 0.265 0.000 0.991 146 E CA 1.240 57.759 56.400 0.198 0.000 0.799 146 E CB -0.168 29.670 29.700 0.230 0.000 0.748 146 E HN 0.484 nan 8.360 nan 0.000 0.449 147 A N 1.229 124.314 122.820 0.442 0.000 1.883 147 A HA -0.187 4.164 4.320 0.050 0.000 0.217 147 A C 2.200 180.025 177.584 0.401 0.000 1.186 147 A CA 1.664 54.041 52.037 0.568 0.000 0.624 147 A CB -0.722 18.572 19.000 0.490 0.000 0.822 147 A HN 0.365 nan 8.150 nan 0.000 0.444 148 I N 0.247 120.972 120.570 0.258 0.000 2.226 148 I HA -0.279 3.921 4.170 0.050 0.000 0.245 148 I C 2.521 178.729 176.117 0.152 0.000 1.100 148 I CA 1.721 63.141 61.300 0.200 0.000 1.374 148 I CB -0.533 37.551 38.000 0.140 0.000 1.057 148 I HN 0.541 nan 8.210 nan 0.000 0.413 149 E N 0.677 120.944 120.200 0.110 0.000 2.106 149 E HA -0.167 4.213 4.350 0.050 0.000 0.192 149 E C 2.147 178.752 176.600 0.009 0.000 0.984 149 E CA 0.563 56.995 56.400 0.054 0.000 0.806 149 E CB -0.266 29.452 29.700 0.030 0.000 0.750 149 E HN 0.375 nan 8.360 nan 0.000 0.458 150 R N 0.774 121.250 120.500 -0.041 0.000 2.081 150 R HA -0.089 4.281 4.340 0.050 0.000 0.235 150 R C 2.422 178.585 176.300 -0.228 0.000 1.131 150 R CA 0.718 56.645 56.100 -0.289 0.000 0.960 150 R CB -0.964 28.933 30.300 -0.671 0.000 0.856 150 R HN 0.244 nan 8.270 nan 0.000 0.436 151 L N 1.866 123.185 121.223 0.161 0.000 2.017 151 L HA -0.155 4.215 4.340 0.050 0.000 0.208 151 L C 1.856 178.833 176.870 0.178 0.000 1.073 151 L CA 1.887 56.962 54.840 0.392 0.000 0.745 151 L CB -0.399 41.941 42.059 0.467 0.000 0.894 151 L HN 0.030 nan 8.230 nan 0.000 0.432 152 K N -0.414 120.047 120.400 0.102 0.000 2.097 152 K HA -0.189 4.161 4.320 0.050 0.000 0.206 152 K C 1.895 178.502 176.600 0.011 0.000 1.049 152 K CA 1.830 58.144 56.287 0.044 0.000 0.933 152 K CB -0.267 32.253 32.500 0.034 0.000 0.717 152 K HN 0.490 nan 8.250 nan 0.000 0.442 153 E N 0.299 120.505 120.200 0.010 0.000 2.110 153 E HA -0.187 4.193 4.350 0.050 0.000 0.193 153 E C 1.799 178.394 176.600 -0.009 0.000 0.988 153 E CA 0.912 57.329 56.400 0.029 0.000 0.804 153 E CB -0.170 29.572 29.700 0.069 0.000 0.745 153 E HN 0.202 nan 8.360 nan 0.000 0.458 154 F N 1.494 121.224 119.950 -0.367 0.000 2.075 154 F HA -0.143 4.414 4.527 0.050 0.000 0.297 154 F C 1.938 177.449 175.800 -0.481 0.000 1.113 154 F CA 1.239 58.731 58.000 -0.848 0.000 1.218 154 F CB -0.357 38.245 39.000 -0.664 0.000 0.984 154 F HN -0.097 nan 8.300 nan 0.000 0.472 155 I N 0.175 120.553 120.570 -0.320 0.000 2.226 155 I HA -0.255 3.945 4.170 0.050 0.000 0.245 155 I C 2.392 178.367 176.117 -0.236 0.000 1.100 155 I CA 1.773 62.868 61.300 -0.342 0.000 1.374 155 I CB -0.469 37.434 38.000 -0.162 0.000 1.057 155 I HN 0.205 nan 8.210 nan 0.000 0.413 156 E N 1.389 121.504 120.200 -0.141 0.000 2.046 156 E HA -0.277 4.103 4.350 0.050 0.000 0.190 156 E C 1.967 178.518 176.600 -0.082 0.000 0.982 156 E CA 1.541 57.888 56.400 -0.088 0.000 0.800 156 E CB -0.129 29.544 29.700 -0.044 0.000 0.756 156 E HN 0.303 nan 8.360 nan 0.000 0.449 157 E N 0.220 120.386 120.200 -0.057 0.000 2.150 157 E HA -0.135 4.245 4.350 0.050 0.000 0.193 157 E C 1.339 177.909 176.600 -0.050 0.000 0.985 157 E CA 1.323 57.726 56.400 0.004 0.000 0.814 157 E CB 0.022 29.822 29.700 0.166 0.000 0.752 157 E HN 0.302 nan 8.360 nan 0.000 0.466 158 E N 0.276 120.367 120.200 -0.183 0.000 2.474 158 E HA 0.026 4.406 4.350 0.050 0.000 0.195 158 E C -0.144 176.311 176.600 -0.241 0.000 1.039 158 E CA 0.063 56.317 56.400 -0.244 0.000 0.881 158 E CB 0.433 29.849 29.700 -0.475 0.000 0.970 158 E HN 0.068 nan 8.360 nan 0.000 0.486 159 K N 0.754 121.032 120.400 -0.203 0.000 3.244 159 K HA -0.181 4.169 4.320 0.050 0.000 0.270 159 K C -0.141 176.349 176.600 -0.184 0.000 1.016 159 K CA 0.460 56.652 56.287 -0.158 0.000 0.754 159 K CB -2.191 30.241 32.500 -0.113 0.000 1.326 159 K HN 0.293 nan 8.250 nan 0.000 0.465 160 I N 0.966 121.390 120.570 -0.243 0.000 2.474 160 I HA -0.007 4.193 4.170 0.050 0.000 0.287 160 I C 1.289 177.353 176.117 -0.089 0.000 1.048 160 I CA -0.150 61.016 61.300 -0.222 0.000 1.383 160 I CB 1.278 39.061 38.000 -0.361 0.000 1.412 160 I HN 0.153 nan 8.210 nan 0.000 0.531 161 S N 6.588 122.281 115.700 -0.011 0.000 2.510 161 S HA 0.341 4.842 4.470 0.050 0.000 0.279 161 S C -0.259 174.411 174.600 0.116 0.000 1.284 161 S CA -0.757 57.480 58.200 0.061 0.000 1.059 161 S CB 0.195 63.443 63.200 0.081 0.000 0.901 161 S HN 0.434 nan 8.310 nan 0.000 0.491 162 V N 3.229 123.197 119.914 0.091 0.000 3.166 162 V HA 0.687 4.837 4.120 0.050 0.000 0.317 162 V C -0.302 175.907 176.094 0.191 0.000 1.136 162 V CA -1.479 60.886 62.300 0.107 0.000 1.035 162 V CB 0.805 32.672 31.823 0.073 0.000 1.110 162 V HN 0.939 nan 8.190 nan 0.000 0.450 163 W N 3.282 124.565 121.300 -0.030 0.000 2.368 163 W HA 0.355 5.045 4.660 0.050 0.000 0.316 163 W C 0.238 176.756 176.519 -0.002 0.000 1.375 163 W CA -0.730 56.601 57.345 -0.023 0.000 1.261 163 W CB 0.028 29.443 29.460 -0.075 0.000 1.298 163 W HN 0.849 nan 8.180 nan 0.000 0.539 164 N N 6.740 125.620 118.700 0.301 0.000 2.469 164 N HA 0.074 4.844 4.740 0.050 0.000 0.239 164 N C 0.944 176.464 175.510 0.017 0.000 1.053 164 N CA -0.014 53.094 53.050 0.096 0.000 0.937 164 N CB 0.230 38.781 38.487 0.105 0.000 1.163 164 N HN 0.562 nan 8.380 nan 0.000 0.509 165 I N 2.484 122.872 120.570 -0.304 0.000 2.830 165 I HA -0.162 4.038 4.170 0.050 0.000 0.263 165 I C 1.763 177.923 176.117 0.072 0.000 1.230 165 I CA 0.578 61.638 61.300 -0.401 0.000 1.480 165 I CB 0.137 37.732 38.000 -0.676 0.000 1.095 165 I HN 0.388 nan 8.210 nan 0.000 0.455 166 K N 1.348 121.776 120.400 0.045 0.000 2.031 166 K HA -0.074 4.276 4.320 0.050 0.000 0.205 166 K C 1.828 178.555 176.600 0.211 0.000 1.049 166 K CA 1.150 57.510 56.287 0.122 0.000 0.939 166 K CB 0.022 32.522 32.500 -0.001 0.000 0.717 166 K HN 0.142 nan 8.250 nan 0.000 0.438 167 K N 0.758 121.247 120.400 0.148 0.000 2.444 167 K HA -0.039 4.311 4.320 0.050 0.000 0.193 167 K C -0.483 176.235 176.600 0.196 0.000 1.024 167 K CA 0.241 56.618 56.287 0.150 0.000 1.077 167 K CB 0.185 32.750 32.500 0.108 0.000 0.833 167 K HN 0.089 nan 8.250 nan 0.000 0.517 168 D N 2.070 122.638 120.400 0.279 0.000 2.740 168 D HA -0.190 4.480 4.640 0.050 0.000 0.231 168 D C -1.079 175.413 176.300 0.319 0.000 1.194 168 D CA 1.010 55.249 54.000 0.399 0.000 0.673 168 D CB -0.624 40.362 40.800 0.310 0.000 0.995 168 D HN 0.334 nan 8.370 nan 0.000 0.411 169 E N -0.789 119.610 120.200 0.331 0.000 2.410 169 E HA 0.785 5.165 4.350 0.050 0.000 0.269 169 E C 0.293 177.052 176.600 0.264 0.000 0.937 169 E CA -0.782 55.755 56.400 0.228 0.000 0.793 169 E CB 2.058 31.853 29.700 0.159 0.000 1.314 169 E HN 0.380 nan 8.360 nan 0.000 0.447 170 G N 0.080 108.985 108.800 0.174 0.000 2.525 170 G HA2 -0.177 3.813 3.960 0.050 0.000 0.685 170 G HA3 -0.177 3.813 3.960 0.050 0.000 0.685 170 G C -0.722 174.259 174.900 0.135 0.000 1.285 170 G CA -0.441 44.763 45.100 0.173 0.000 0.849 170 G HN 0.441 nan 8.290 nan 0.000 0.653 171 F N 1.435 121.393 119.950 0.013 0.000 2.074 171 F HA 0.465 5.022 4.527 0.051 0.000 0.290 171 F C 1.431 177.225 175.800 -0.010 0.000 1.118 171 F CA 1.321 59.322 58.000 0.001 0.000 1.199 171 F CB -0.192 38.801 39.000 -0.011 0.000 1.012 171 F HN 0.587 nan 8.300 nan 0.000 0.472 172 L N 2.126 123.218 121.223 -0.219 0.000 2.313 172 L HA 0.269 4.639 4.340 0.050 0.000 0.282 172 L C 0.716 177.486 176.870 -0.166 0.000 1.092 172 L CA 0.108 54.779 54.840 -0.281 0.000 0.831 172 L CB 0.632 42.622 42.059 -0.115 0.000 1.159 172 L HN 0.169 nan 8.230 nan 0.000 0.442 173 R N 3.895 124.245 120.500 -0.250 0.000 2.167 173 R HA 0.237 4.607 4.340 0.050 0.000 0.195 173 R C -0.591 175.464 176.300 -0.408 0.000 1.027 173 R CA 0.542 56.374 56.100 -0.447 0.000 1.114 173 R CB 0.156 29.959 30.300 -0.828 0.000 1.075 173 R HN 0.533 nan 8.270 nan 0.000 0.538 174 Y N -0.082 120.229 120.300 0.019 0.000 2.477 174 Y HA 0.460 5.039 4.550 0.049 0.000 0.347 174 Y C -0.189 175.799 175.900 0.146 0.000 0.981 174 Y CA -0.931 57.232 58.100 0.105 0.000 1.033 174 Y CB 2.096 40.591 38.460 0.059 0.000 1.245 174 Y HN -0.173 nan 8.280 nan 0.000 0.455 175 M N 3.745 123.529 119.600 0.307 0.000 2.088 175 M HA 0.655 5.165 4.480 0.050 0.000 0.346 175 M C -1.969 174.372 176.300 0.068 0.000 1.111 175 M CA -0.585 54.817 55.300 0.169 0.000 1.017 175 M CB 0.430 33.156 32.600 0.210 0.000 1.568 175 M HN 0.461 nan 8.290 nan 0.000 0.445 176 V N 6.931 126.817 119.914 -0.046 0.000 2.370 176 V HA 0.464 4.614 4.120 0.050 0.000 0.283 176 V C -0.251 175.733 176.094 -0.185 0.000 1.023 176 V CA -0.646 61.609 62.300 -0.076 0.000 0.857 176 V CB 1.509 33.299 31.823 -0.055 0.000 0.985 176 V HN 0.823 nan 8.190 nan 0.000 0.443 177 L N 5.965 127.033 121.223 -0.258 0.000 2.329 177 L HA 0.702 5.072 4.340 0.050 0.000 0.279 177 L C -0.047 176.700 176.870 -0.205 0.000 1.014 177 L CA -0.632 53.983 54.840 -0.376 0.000 0.814 177 L CB 1.926 43.490 42.059 -0.824 0.000 1.257 177 L HN 0.572 nan 8.230 nan 0.000 0.424 178 R N 2.140 122.615 120.500 -0.042 0.000 2.725 178 R HA 0.548 4.918 4.340 0.050 0.000 0.277 178 R C -1.335 175.037 176.300 0.120 0.000 0.987 178 R CA -0.813 55.356 56.100 0.116 0.000 0.901 178 R CB 3.139 33.429 30.300 -0.017 0.000 1.207 178 R HN 0.668 nan 8.270 nan 0.000 0.463 179 E N 0.645 120.885 120.200 0.067 0.000 2.352 179 E HA 0.384 4.764 4.350 0.050 0.000 0.280 179 E C -1.177 175.321 176.600 -0.169 0.000 0.930 179 E CA -0.948 55.404 56.400 -0.079 0.000 0.765 179 E CB 1.963 31.585 29.700 -0.130 0.000 1.219 179 E HN 0.700 nan 8.360 nan 0.000 0.434 180 G N 3.210 111.919 108.800 -0.151 0.000 2.356 180 G HA2 0.134 4.124 3.960 0.050 0.000 0.300 180 G HA3 0.134 4.124 3.960 0.050 0.000 0.300 180 G C 0.532 175.293 174.900 -0.232 0.000 1.107 180 G CA -0.526 44.474 45.100 -0.166 0.000 0.960 180 G HN 0.408 nan 8.290 nan 0.000 0.418 181 K N 2.503 122.662 120.400 -0.403 0.000 2.147 181 K HA -0.058 4.292 4.320 0.050 0.000 0.205 181 K C 1.144 177.375 176.600 -0.616 0.000 1.049 181 K CA 1.041 56.949 56.287 -0.633 0.000 0.936 181 K CB -0.157 31.681 32.500 -1.103 0.000 0.722 181 K HN 0.593 nan 8.250 nan 0.000 0.446 182 F N 0.461 120.323 119.950 -0.147 0.000 2.727 182 F HA 0.068 4.625 4.527 0.050 0.000 0.302 182 F C 1.776 177.549 175.800 -0.044 0.000 1.097 182 F CA 0.514 58.467 58.000 -0.079 0.000 1.330 182 F CB -0.045 38.910 39.000 -0.076 0.000 1.084 182 F HN 0.025 nan 8.300 nan 0.000 0.578 183 T N -4.704 109.884 114.554 0.057 0.000 2.958 183 T HA 0.134 4.514 4.350 0.050 0.000 0.256 183 T C 0.758 175.470 174.700 0.021 0.000 0.983 183 T CA 0.178 62.305 62.100 0.045 0.000 0.924 183 T CB -0.124 68.758 68.868 0.024 0.000 1.136 183 T HN 0.230 nan 8.240 nan 0.000 0.506 184 E N 1.100 121.291 120.200 -0.014 0.000 2.883 184 E HA -0.182 4.198 4.350 0.050 0.000 0.271 184 E C -0.570 176.037 176.600 0.012 0.000 1.049 184 E CA 0.655 57.051 56.400 -0.006 0.000 0.817 184 E CB -1.672 28.042 29.700 0.025 0.000 1.407 184 E HN 0.735 nan 8.360 nan 0.000 0.434 185 E N 0.428 120.626 120.200 -0.003 0.000 2.301 185 E HA 0.405 4.785 4.350 0.050 0.000 0.275 185 E C -0.431 176.152 176.600 -0.028 0.000 1.030 185 E CA -0.398 56.009 56.400 0.012 0.000 0.852 185 E CB 1.818 31.524 29.700 0.011 0.000 1.060 185 E HN -0.087 nan 8.360 nan 0.000 0.401 186 V N 3.960 123.858 119.914 -0.027 0.000 2.588 186 V HA 0.367 4.517 4.120 0.050 0.000 0.304 186 V C -0.371 175.646 176.094 -0.129 0.000 1.042 186 V CA -0.752 61.452 62.300 -0.161 0.000 0.877 186 V CB 1.722 33.285 31.823 -0.433 0.000 0.996 186 V HN 0.683 nan 8.190 nan 0.000 0.425 187 M N 5.486 124.994 119.600 -0.153 0.000 2.311 187 M HA 0.756 5.266 4.480 0.050 0.000 0.325 187 M C -1.812 174.376 176.300 -0.186 0.000 1.061 187 M CA -0.567 54.677 55.300 -0.094 0.000 0.957 187 M CB 1.902 34.469 32.600 -0.055 0.000 1.646 187 M HN 0.542 nan 8.290 nan 0.000 0.434 188 V N 5.281 125.095 119.914 -0.165 0.000 2.513 188 V HA 0.603 4.753 4.120 0.050 0.000 0.299 188 V C -1.346 174.526 176.094 -0.370 0.000 1.035 188 V CA -0.385 61.708 62.300 -0.346 0.000 0.889 188 V CB 1.889 33.428 31.823 -0.473 0.000 0.988 188 V HN 0.988 nan 8.190 nan 0.000 0.440 189 N N 5.268 123.714 118.700 -0.422 0.000 2.399 189 N HA 0.481 5.251 4.740 0.050 0.000 0.284 189 N C -1.499 173.780 175.510 -0.385 0.000 1.025 189 N CA -0.451 52.442 53.050 -0.261 0.000 0.885 189 N CB 1.150 39.562 38.487 -0.124 0.000 1.339 189 N HN 0.425 nan 8.380 nan 0.000 0.487 190 F N 2.630 122.697 119.950 0.196 0.000 2.390 190 F HA 0.319 4.876 4.527 0.050 0.000 0.361 190 F C 0.281 176.226 175.800 0.242 0.000 1.124 190 F CA -0.822 57.294 58.000 0.194 0.000 1.149 190 F CB 0.846 39.960 39.000 0.190 0.000 1.160 190 F HN 0.073 nan 8.300 nan 0.000 0.501 191 V N 3.552 123.645 119.914 0.299 0.000 2.364 191 V HA 0.500 4.650 4.120 0.050 0.000 0.272 191 V C 0.245 176.369 176.094 0.050 0.000 1.036 191 V CA -0.441 61.974 62.300 0.191 0.000 0.880 191 V CB 0.945 32.866 31.823 0.163 0.000 0.991 191 V HN 0.897 nan 8.190 nan 0.000 0.460 192 T N 2.667 117.216 114.554 -0.008 0.000 2.888 192 T HA 0.668 5.048 4.350 0.050 0.000 0.288 192 T C -0.254 174.332 174.700 -0.190 0.000 1.063 192 T CA -1.020 60.892 62.100 -0.313 0.000 1.010 192 T CB 2.319 70.744 68.868 -0.739 0.000 1.214 192 T HN 0.286 nan 8.240 nan 0.000 0.533 193 K N 0.610 120.882 120.400 -0.215 0.000 2.627 193 K HA 0.415 4.765 4.320 0.050 0.000 0.269 193 K C 0.357 177.097 176.600 0.233 0.000 1.029 193 K CA -0.672 55.623 56.287 0.013 0.000 1.026 193 K CB 0.125 32.652 32.500 0.045 0.000 1.350 193 K HN 0.747 nan 8.250 nan 0.000 0.506 194 E N -0.136 120.204 120.200 0.233 0.000 2.392 194 E HA 0.365 4.745 4.350 0.050 0.000 0.264 194 E C 0.371 177.224 176.600 0.422 0.000 1.024 194 E CA 0.136 56.703 56.400 0.279 0.000 0.903 194 E CB 0.468 30.256 29.700 0.146 0.000 0.963 194 E HN 0.651 nan 8.360 nan 0.000 0.432 195 G N 2.291 111.350 108.800 0.431 0.000 2.332 195 G HA2 -0.022 3.968 3.960 0.050 0.000 0.265 195 G HA3 -0.022 3.968 3.960 0.050 0.000 0.265 195 G C -1.564 173.487 174.900 0.251 0.000 1.329 195 G CA -1.025 44.184 45.100 0.183 0.000 0.949 195 G HN 0.514 nan 8.290 nan 0.000 0.476 196 N N -0.580 117.979 118.700 -0.235 0.000 2.352 196 N HA 0.589 5.359 4.740 0.050 0.000 0.291 196 N C -1.033 174.189 175.510 -0.481 0.000 1.040 196 N CA -0.500 52.492 53.050 -0.096 0.000 0.864 196 N CB 2.675 41.115 38.487 -0.078 0.000 1.440 196 N HN 0.600 nan 8.380 nan 0.000 0.483 197 L N 3.155 123.923 121.223 -0.758 0.000 2.289 197 L HA 0.640 5.010 4.340 0.050 0.000 0.285 197 L C -2.306 174.344 176.870 -0.366 0.000 1.049 197 L CA -1.568 52.877 54.840 -0.659 0.000 0.804 197 L CB 0.521 41.801 42.059 -1.298 0.000 1.195 197 L HN 0.463 nan 8.230 nan 0.000 0.428 198 P HA 0.087 nan 4.420 nan 0.000 0.272 198 P C -1.191 176.129 177.300 0.033 0.000 1.230 198 P CA -0.403 62.660 63.100 -0.063 0.000 0.788 198 P CB 0.347 32.005 31.700 -0.070 0.000 0.949 199 D N 2.184 122.610 120.400 0.043 0.000 2.502 199 D HA -0.045 4.625 4.640 0.050 0.000 0.249 199 D C -1.350 174.870 176.300 -0.133 0.000 1.188 199 D CA -1.055 52.889 54.000 -0.094 0.000 0.890 199 D CB 0.306 41.116 40.800 0.017 0.000 1.140 199 D HN 0.212 nan 8.370 nan 0.000 0.505 200 P HA 0.016 nan 4.420 nan 0.000 0.255 200 P C 1.094 178.258 177.300 -0.227 0.000 1.248 200 P CA 0.012 62.763 63.100 -0.583 0.000 0.807 200 P CB 0.465 31.678 31.700 -0.811 0.000 1.150 201 T N 1.466 115.832 114.554 -0.313 0.000 2.607 201 T HA -0.154 4.226 4.350 0.050 0.000 0.267 201 T C 1.381 176.026 174.700 -0.092 0.000 1.049 201 T CA 2.038 64.030 62.100 -0.181 0.000 1.162 201 T CB -0.953 67.817 68.868 -0.163 0.000 0.863 201 T HN 0.336 nan 8.240 nan 0.000 0.424 202 N N -0.148 118.456 118.700 -0.160 0.000 2.515 202 N HA 0.074 4.844 4.740 0.050 0.000 0.191 202 N C 0.525 175.780 175.510 -0.425 0.000 1.182 202 N CA 0.186 53.074 53.050 -0.271 0.000 0.879 202 N CB 0.017 38.312 38.487 -0.321 0.000 0.984 202 N HN 0.461 nan 8.380 nan 0.000 0.453 203 Y N -1.059 119.098 120.300 -0.238 0.000 2.462 203 Y HA 0.307 4.887 4.550 0.050 0.000 0.253 203 Y C -0.073 175.384 175.900 -0.738 0.000 1.095 203 Y CA -0.157 57.666 58.100 -0.462 0.000 1.283 203 Y CB 0.413 38.504 38.460 -0.614 0.000 1.138 203 Y HN -0.101 nan 8.280 nan 0.000 0.522 204 F N -0.482 119.384 119.950 -0.140 0.000 2.593 204 F HA 0.394 4.951 4.527 0.049 0.000 0.320 204 F C -0.033 175.579 175.800 -0.314 0.000 1.060 204 F CA -1.223 56.601 58.000 -0.293 0.000 0.940 204 F CB 1.372 40.235 39.000 -0.227 0.000 1.268 204 F HN -0.269 nan 8.300 nan 0.000 0.475 205 D N 1.876 122.070 120.400 -0.343 0.000 2.963 205 D HA 0.215 4.886 4.640 0.050 0.000 0.361 205 D C -0.971 175.307 176.300 -0.037 0.000 1.317 205 D CA 0.237 54.140 54.000 -0.163 0.000 0.832 205 D CB 0.392 41.103 40.800 -0.148 0.000 1.135 205 D HN 0.066 nan 8.370 nan 0.000 0.476 206 F N 0.128 120.169 119.950 0.151 0.000 2.557 206 F HA 0.251 4.808 4.527 0.050 0.000 0.336 206 F C 1.607 177.467 175.800 0.100 0.000 1.058 206 F CA -1.275 56.796 58.000 0.118 0.000 0.988 206 F CB 0.887 39.951 39.000 0.106 0.000 1.275 206 F HN -0.195 nan 8.300 nan 0.000 0.488 207 D N -0.657 119.918 120.400 0.292 0.000 2.183 207 D HA -0.003 4.667 4.640 0.050 0.000 0.203 207 D C 0.159 176.570 176.300 0.184 0.000 0.969 207 D CA 1.144 55.257 54.000 0.188 0.000 0.842 207 D CB 0.247 41.126 40.800 0.131 0.000 0.957 207 D HN 0.182 nan 8.370 nan 0.000 0.484 208 S N -0.520 115.296 115.700 0.194 0.000 2.575 208 S HA 0.566 5.066 4.470 0.050 0.000 0.278 208 S C -1.621 173.114 174.600 0.224 0.000 1.139 208 S CA -0.828 57.492 58.200 0.200 0.000 0.954 208 S CB 0.605 63.908 63.200 0.171 0.000 1.054 208 S HN 0.034 nan 8.310 nan 0.000 0.483 209 I N 4.524 125.260 120.570 0.277 0.000 2.418 209 I HA 0.434 4.634 4.170 0.050 0.000 0.287 209 I C -1.239 175.129 176.117 0.418 0.000 1.008 209 I CA -0.633 60.830 61.300 0.272 0.000 1.104 209 I CB 1.537 39.680 38.000 0.237 0.000 1.264 209 I HN 0.597 nan 8.210 nan 0.000 0.438 210 Y N 4.099 124.532 120.300 0.222 0.000 2.446 210 Y HA 0.387 4.968 4.550 0.050 0.000 0.338 210 Y C -0.669 175.529 175.900 0.496 0.000 1.055 210 Y CA -0.355 57.925 58.100 0.301 0.000 1.101 210 Y CB 2.143 40.632 38.460 0.048 0.000 1.221 210 Y HN 0.541 nan 8.280 nan 0.000 0.460 211 W N 3.788 125.387 121.300 0.499 0.000 2.361 211 W HA 0.618 5.308 4.660 0.050 0.000 0.314 211 W C -1.345 175.349 176.519 0.291 0.000 1.041 211 W CA -1.268 56.349 57.345 0.453 0.000 1.241 211 W CB 1.417 31.219 29.460 0.570 0.000 1.279 211 W HN 0.300 nan 8.180 nan 0.000 0.436 212 S N 4.017 119.912 115.700 0.324 0.000 2.482 212 S HA 0.661 5.161 4.470 0.050 0.000 0.303 212 S C -0.995 173.598 174.600 -0.012 0.000 1.091 212 S CA -0.744 57.492 58.200 0.060 0.000 1.057 212 S CB 1.817 65.079 63.200 0.103 0.000 1.031 212 S HN 0.203 nan 8.310 nan 0.000 0.485 213 V N 3.498 123.329 119.914 -0.139 0.000 2.384 213 V HA 0.377 4.527 4.120 0.050 0.000 0.287 213 V C -0.124 175.936 176.094 -0.055 0.000 1.020 213 V CA -0.908 61.343 62.300 -0.081 0.000 0.850 213 V CB 1.337 33.080 31.823 -0.132 0.000 0.987 213 V HN 0.846 nan 8.190 nan 0.000 0.436 214 N N 4.470 123.140 118.700 -0.051 0.000 2.469 214 N HA 0.223 4.993 4.740 0.050 0.000 0.239 214 N C 0.810 176.287 175.510 -0.056 0.000 1.053 214 N CA -0.144 52.860 53.050 -0.076 0.000 0.937 214 N CB 0.540 38.947 38.487 -0.133 0.000 1.163 214 N HN 0.501 nan 8.380 nan 0.000 0.509 215 R N 0.855 121.332 120.500 -0.037 0.000 2.310 215 R HA 0.059 4.429 4.340 0.050 0.000 0.202 215 R C 0.569 176.858 176.300 -0.019 0.000 0.933 215 R CA -0.010 56.078 56.100 -0.020 0.000 1.054 215 R CB 0.035 30.328 30.300 -0.013 0.000 0.985 215 R HN 0.630 nan 8.270 nan 0.000 0.489 216 S N 0.142 115.822 115.700 -0.033 0.000 2.614 216 S HA 0.129 4.629 4.470 0.050 0.000 0.265 216 S C 0.918 175.500 174.600 -0.030 0.000 1.303 216 S CA -0.659 57.525 58.200 -0.027 0.000 1.000 216 S CB 1.279 64.459 63.200 -0.032 0.000 0.935 216 S HN -0.086 nan 8.310 nan 0.000 0.551 217 K N 0.879 121.270 120.400 -0.015 0.000 2.486 217 K HA 0.183 4.533 4.320 0.050 0.000 0.194 217 K C 0.441 177.035 176.600 -0.011 0.000 1.033 217 K CA 0.178 56.461 56.287 -0.008 0.000 1.004 217 K CB -0.596 31.907 32.500 0.004 0.000 0.798 217 K HN 0.543 nan 8.250 nan 0.000 0.495 218 S N 1.685 117.369 115.700 -0.027 0.000 2.603 218 S HA 0.010 4.510 4.470 0.050 0.000 0.268 218 S C 0.077 174.653 174.600 -0.039 0.000 1.317 218 S CA -0.582 57.603 58.200 -0.025 0.000 1.012 218 S CB 0.915 64.092 63.200 -0.037 0.000 0.926 218 S HN 0.154 nan 8.310 nan 0.000 0.539 219 D N 2.000 122.412 120.400 0.020 0.000 2.468 219 D HA 0.343 5.013 4.640 0.050 0.000 0.218 219 D C -0.494 175.807 176.300 0.001 0.000 1.155 219 D CA -0.500 53.545 54.000 0.074 0.000 0.924 219 D CB -0.260 40.700 40.800 0.267 0.000 1.029 219 D HN 0.274 nan 8.370 nan 0.000 0.515 220 V N 0.933 120.741 119.914 -0.177 0.000 2.914 220 V HA 0.594 4.744 4.120 0.050 0.000 0.314 220 V C 0.573 176.352 176.094 -0.525 0.000 1.084 220 V CA -0.773 61.267 62.300 -0.434 0.000 0.963 220 V CB 1.558 32.837 31.823 -0.905 0.000 1.025 220 V HN 0.375 nan 8.190 nan 0.000 0.432 221 S N 1.417 116.743 115.700 -0.623 0.000 2.582 221 S HA 0.464 4.964 4.470 0.050 0.000 0.249 221 S C -0.221 174.259 174.600 -0.200 0.000 1.072 221 S CA -0.311 57.455 58.200 -0.723 0.000 1.115 221 S CB -1.201 61.402 63.200 -0.996 0.000 0.790 221 S HN 1.266 nan 8.310 nan 0.000 0.459 222 Y N -3.018 117.201 120.300 -0.134 0.000 2.615 222 Y HA 0.933 5.513 4.550 0.049 0.000 0.341 222 Y C 0.146 176.018 175.900 -0.046 0.000 1.089 222 Y CA -1.125 56.931 58.100 -0.073 0.000 1.049 222 Y CB 0.718 39.141 38.460 -0.062 0.000 1.296 222 Y HN 0.173 nan 8.280 nan 0.000 0.470 223 G N -0.362 108.513 108.800 0.125 0.000 2.815 223 G HA2 0.364 4.354 3.960 0.050 0.000 0.305 223 G HA3 0.364 4.354 3.960 0.050 0.000 0.305 223 G C -1.847 173.090 174.900 0.061 0.000 1.277 223 G CA -1.098 44.042 45.100 0.067 0.000 0.795 223 G HN 0.581 nan 8.290 nan 0.000 0.528 224 D N 0.908 121.307 120.400 -0.001 0.000 2.389 224 D HA 0.213 4.883 4.640 0.050 0.000 0.247 224 D C 0.438 176.704 176.300 -0.056 0.000 1.128 224 D CA -0.002 53.977 54.000 -0.034 0.000 0.884 224 D CB 1.504 42.271 40.800 -0.055 0.000 1.194 224 D HN 0.009 nan 8.370 nan 0.000 0.441 225 I N 2.331 122.889 120.570 -0.020 0.000 2.587 225 I HA -0.073 4.128 4.170 0.050 0.000 0.284 225 I C 1.484 177.549 176.117 -0.088 0.000 1.134 225 I CA 0.479 61.798 61.300 0.032 0.000 1.410 225 I CB 0.710 38.807 38.000 0.162 0.000 1.392 225 I HN 0.496 nan 8.210 nan 0.000 0.545 226 E N 6.353 126.420 120.200 -0.221 0.000 2.290 226 E HA 0.180 4.560 4.350 0.050 0.000 0.197 226 E C 0.470 176.883 176.600 -0.312 0.000 0.948 226 E CA 0.501 56.642 56.400 -0.432 0.000 0.895 226 E CB 0.794 29.843 29.700 -1.085 0.000 0.865 226 E HN 0.599 nan 8.360 nan 0.000 0.486 227 R N -1.286 119.094 120.500 -0.200 0.000 2.828 227 R HA 0.306 4.676 4.340 0.050 0.000 0.280 227 R C -1.781 174.250 176.300 -0.450 0.000 1.020 227 R CA -0.440 55.435 56.100 -0.376 0.000 0.855 227 R CB 0.458 30.522 30.300 -0.394 0.000 1.278 227 R HN 0.062 nan 8.270 nan 0.000 0.495 228 F N -0.796 118.632 119.950 -0.869 0.000 2.645 228 F HA 0.793 5.350 4.527 0.050 0.000 0.310 228 F C -1.658 173.663 175.800 -0.798 0.000 1.102 228 F CA -0.914 56.545 58.000 -0.903 0.000 0.952 228 F CB 1.502 39.594 39.000 -1.513 0.000 1.326 228 F HN 0.229 nan 8.300 nan 0.000 0.456 229 W N 1.678 122.991 121.300 0.020 0.000 2.781 229 W HA 0.540 5.230 4.660 0.050 0.000 0.345 229 W C 0.387 176.994 176.519 0.147 0.000 1.085 229 W CA -0.436 56.933 57.345 0.041 0.000 1.198 229 W CB 1.643 31.132 29.460 0.048 0.000 1.423 229 W HN 1.152 nan 8.180 nan 0.000 0.532 230 G N 1.993 110.995 108.800 0.337 0.000 2.528 230 G HA2 -0.291 3.699 3.960 0.050 0.000 0.262 230 G HA3 -0.291 3.699 3.960 0.050 0.000 0.262 230 G C -0.314 174.731 174.900 0.242 0.000 1.200 230 G CA -0.349 44.903 45.100 0.255 0.000 0.951 230 G HN 0.430 nan 8.290 nan 0.000 0.566 231 K N 0.943 121.438 120.400 0.159 0.000 2.382 231 K HA 0.238 4.588 4.320 0.050 0.000 0.275 231 K C 1.365 177.884 176.600 -0.135 0.000 1.009 231 K CA 0.496 56.826 56.287 0.073 0.000 0.970 231 K CB 1.197 33.743 32.500 0.078 0.000 0.934 231 K HN 0.631 nan 8.250 nan 0.000 0.479 232 E N 1.883 121.855 120.200 -0.380 0.000 2.152 232 E HA -0.071 4.309 4.350 0.050 0.000 0.192 232 E C -0.559 175.523 176.600 -0.864 0.000 0.983 232 E CA 0.927 56.676 56.400 -1.083 0.000 0.818 232 E CB 0.299 29.368 29.700 -1.052 0.000 0.758 232 E HN 0.348 nan 8.360 nan 0.000 0.467 233 F N -0.031 119.876 119.950 -0.072 0.000 2.599 233 F HA 0.384 4.941 4.527 0.050 0.000 0.311 233 F C 0.225 176.007 175.800 -0.030 0.000 1.076 233 F CA -1.227 56.752 58.000 -0.036 0.000 0.937 233 F CB 1.335 40.318 39.000 -0.030 0.000 1.282 233 F HN -0.151 nan 8.300 nan 0.000 0.460 234 I N -0.802 119.853 120.570 0.141 0.000 3.474 234 I HA 0.774 4.974 4.170 0.050 0.000 0.294 234 I C -0.866 175.258 176.117 0.012 0.000 1.185 234 I CA -1.153 60.183 61.300 0.061 0.000 1.003 234 I CB 1.968 39.975 38.000 0.011 0.000 1.327 234 I HN 0.494 nan 8.210 nan 0.000 0.541 235 R N 0.630 121.110 120.500 -0.034 0.000 2.750 235 R HA 0.524 4.894 4.340 0.050 0.000 0.281 235 R C -1.343 174.892 176.300 -0.110 0.000 0.972 235 R CA -0.691 55.362 56.100 -0.078 0.000 0.912 235 R CB 2.260 32.534 30.300 -0.043 0.000 1.187 235 R HN 0.657 nan 8.270 nan 0.000 0.464 236 E N 1.429 121.529 120.200 -0.167 0.000 2.299 236 E HA 0.382 4.762 4.350 0.050 0.000 0.265 236 E C -1.405 175.230 176.600 0.059 0.000 0.911 236 E CA -0.838 55.499 56.400 -0.105 0.000 0.789 236 E CB 1.538 31.061 29.700 -0.296 0.000 1.246 236 E HN 0.422 nan 8.360 nan 0.000 0.427 237 R N 4.007 124.610 120.500 0.171 0.000 2.502 237 R HA 0.441 4.811 4.340 0.050 0.000 0.300 237 R C -1.329 175.056 176.300 0.141 0.000 0.984 237 R CA -0.550 55.641 56.100 0.151 0.000 0.882 237 R CB 0.621 30.962 30.300 0.069 0.000 1.180 237 R HN 0.543 nan 8.270 nan 0.000 0.444 238 L N 6.128 127.485 121.223 0.224 0.000 2.324 238 L HA 0.323 4.693 4.340 0.050 0.000 0.274 238 L C -0.169 176.805 176.870 0.173 0.000 1.012 238 L CA -0.691 54.243 54.840 0.157 0.000 0.859 238 L CB 1.276 43.513 42.059 0.297 0.000 1.224 238 L HN 0.879 nan 8.230 nan 0.000 0.429 239 D N 1.776 122.166 120.400 -0.016 0.000 4.230 239 D HA -0.290 4.380 4.640 0.050 0.000 0.138 239 D C 0.711 177.012 176.300 0.003 0.000 0.772 239 D CA 2.223 56.234 54.000 0.019 0.000 1.136 239 D CB -0.323 40.585 40.800 0.181 0.000 0.547 239 D HN 0.831 nan 8.370 nan 0.000 0.537 240 D N 1.046 121.450 120.400 0.007 0.000 2.340 240 D HA 0.203 4.873 4.640 0.050 0.000 0.217 240 D C 0.337 176.596 176.300 -0.068 0.000 1.081 240 D CA 0.055 54.025 54.000 -0.049 0.000 0.842 240 D CB 0.015 40.765 40.800 -0.084 0.000 0.934 240 D HN 0.200 nan 8.370 nan 0.000 0.511 241 V N 1.141 121.040 119.914 -0.025 0.000 2.417 241 V HA 0.257 4.407 4.120 0.050 0.000 0.291 241 V C -0.343 175.591 176.094 -0.268 0.000 1.024 241 V CA -0.838 61.368 62.300 -0.157 0.000 0.861 241 V CB 1.826 33.608 31.823 -0.067 0.000 0.985 241 V HN -0.038 nan 8.190 nan 0.000 0.436 242 D N 3.045 123.210 120.400 -0.392 0.000 2.163 242 D HA 0.540 5.210 4.640 0.050 0.000 0.248 242 D C -1.076 174.874 176.300 -0.582 0.000 1.035 242 D CA 0.108 53.919 54.000 -0.314 0.000 0.872 242 D CB 1.732 42.418 40.800 -0.189 0.000 1.183 242 D HN 0.457 nan 8.370 nan 0.000 0.445 243 Y N 0.361 120.558 120.300 -0.171 0.000 2.406 243 Y HA 0.348 4.929 4.550 0.051 0.000 0.340 243 Y C 0.060 175.753 175.900 -0.346 0.000 0.975 243 Y CA -0.978 56.964 58.100 -0.265 0.000 1.056 243 Y CB 1.356 39.619 38.460 -0.330 0.000 1.210 243 Y HN 0.050 nan 8.280 nan 0.000 0.448 244 L N 4.909 126.014 121.223 -0.196 0.000 2.367 244 L HA 0.284 4.654 4.340 0.050 0.000 0.275 244 L C -0.467 176.287 176.870 -0.195 0.000 1.129 244 L CA -0.200 54.484 54.840 -0.261 0.000 0.839 244 L CB 0.283 41.979 42.059 -0.605 0.000 1.133 244 L HN 0.472 nan 8.230 nan 0.000 0.453 245 I N 3.296 123.819 120.570 -0.078 0.000 2.377 245 I HA 0.363 4.563 4.170 0.050 0.000 0.293 245 I C -0.154 176.068 176.117 0.175 0.000 0.987 245 I CA -0.251 61.017 61.300 -0.054 0.000 1.185 245 I CB 1.374 39.288 38.000 -0.143 0.000 1.341 245 I HN 0.600 nan 8.210 nan 0.000 0.455 246 H N 7.611 126.715 119.070 0.058 0.000 2.717 246 H HA 0.359 4.945 4.556 0.050 0.000 0.366 246 H C -2.268 172.997 175.328 -0.106 0.000 1.132 246 H CA -1.667 54.400 56.048 0.032 0.000 1.180 246 H CB 3.095 33.060 29.762 0.339 0.000 1.678 246 H HN 0.180 nan 8.280 nan 0.000 0.537 247 P HA -0.116 nan 4.420 nan 0.000 0.218 247 P C 0.397 177.691 177.300 -0.011 0.000 1.146 247 P CA 1.218 64.122 63.100 -0.327 0.000 0.813 247 P CB 0.436 31.785 31.700 -0.585 0.000 0.778 248 N N -1.529 117.357 118.700 0.311 0.000 2.214 248 N HA 0.064 4.834 4.740 0.050 0.000 0.214 248 N C -0.137 175.526 175.510 0.255 0.000 1.132 248 N CA 0.176 53.306 53.050 0.132 0.000 0.856 248 N CB 0.186 38.609 38.487 -0.105 0.000 1.020 248 N HN 0.178 nan 8.380 nan 0.000 0.509 249 S N -0.511 115.412 115.700 0.371 0.000 2.568 249 S HA 0.520 5.021 4.470 0.050 0.000 0.302 249 S C -0.452 174.244 174.600 0.160 0.000 1.082 249 S CA -0.873 57.489 58.200 0.270 0.000 1.009 249 S CB 1.726 65.029 63.200 0.173 0.000 1.069 249 S HN 0.080 nan 8.310 nan 0.000 0.500 250 F N 2.333 122.304 119.950 0.035 0.000 2.412 250 F HA 0.692 5.249 4.527 0.049 0.000 0.348 250 F C -0.916 174.927 175.800 0.072 0.000 1.102 250 F CA -1.086 56.925 58.000 0.018 0.000 1.196 250 F CB 0.519 39.496 39.000 -0.038 0.000 1.144 250 F HN 0.638 nan 8.300 nan 0.000 0.541 251 F N 5.037 124.281 119.950 -1.176 0.000 2.591 251 F HA 0.322 4.878 4.527 0.050 0.000 0.309 251 F C -0.767 174.228 175.800 -1.341 0.000 1.098 251 F CA -0.895 56.470 58.000 -1.059 0.000 0.937 251 F CB 1.213 39.899 39.000 -0.524 0.000 1.250 251 F HN 0.387 nan 8.300 nan 0.000 0.447 252 Q N 2.813 121.715 119.800 -1.497 0.000 2.618 252 Q HA -0.057 4.313 4.340 0.050 0.000 0.344 252 Q C 1.348 177.104 176.000 -0.408 0.000 1.073 252 Q CA 1.178 56.511 55.803 -0.784 0.000 1.105 252 Q CB 0.352 28.591 28.738 -0.830 0.000 1.028 252 Q HN 0.868 nan 8.270 nan 0.000 0.397 253 T N -1.459 113.004 114.554 -0.150 0.000 3.055 253 T HA -0.062 4.318 4.350 0.050 0.000 0.265 253 T C 0.605 175.314 174.700 0.015 0.000 1.111 253 T CA 0.417 62.513 62.100 -0.007 0.000 1.118 253 T CB 0.231 69.188 68.868 0.149 0.000 0.909 253 T HN 0.355 nan 8.240 nan 0.000 0.501 254 N N 0.802 119.486 118.700 -0.027 0.000 2.564 254 N HA 0.333 5.103 4.740 0.050 0.000 0.248 254 N C 0.453 175.959 175.510 -0.008 0.000 0.986 254 N CA -0.314 52.761 53.050 0.042 0.000 0.921 254 N CB 1.669 40.181 38.487 0.042 0.000 1.136 254 N HN 0.047 nan 8.380 nan 0.000 0.509 255 S N 2.525 118.195 115.700 -0.051 0.000 2.383 255 S HA -0.090 4.410 4.470 0.050 0.000 0.227 255 S C 1.048 175.631 174.600 -0.028 0.000 1.026 255 S CA 1.045 59.191 58.200 -0.090 0.000 0.981 255 S CB -0.303 62.702 63.200 -0.325 0.000 0.818 255 S HN 0.662 nan 8.310 nan 0.000 0.472 256 Y N 1.775 122.132 120.300 0.094 0.000 2.200 256 Y HA -0.041 4.542 4.550 0.054 0.000 0.290 256 Y C 2.809 178.749 175.900 0.066 0.000 1.137 256 Y CA 0.823 59.020 58.100 0.161 0.000 1.163 256 Y CB -0.425 38.081 38.460 0.078 0.000 0.988 256 Y HN 0.155 nan 8.280 nan 0.000 0.518 257 Q N -0.107 119.777 119.800 0.141 0.000 2.224 257 Q HA -0.074 4.296 4.340 0.050 0.000 0.203 257 Q C 2.504 178.485 176.000 -0.032 0.000 0.970 257 Q CA 1.025 56.837 55.803 0.015 0.000 0.865 257 Q CB -0.446 28.244 28.738 -0.080 0.000 0.922 257 Q HN 0.540 nan 8.270 nan 0.000 0.445 258 A N 0.316 123.107 122.820 -0.049 0.000 1.978 258 A HA -0.135 4.215 4.320 0.050 0.000 0.220 258 A C 2.386 179.922 177.584 -0.080 0.000 1.170 258 A CA 1.327 53.298 52.037 -0.110 0.000 0.636 258 A CB -0.574 18.319 19.000 -0.178 0.000 0.810 258 A HN 0.206 nan 8.150 nan 0.000 0.448 259 V N 1.016 120.923 119.914 -0.011 0.000 2.287 259 V HA -0.295 3.855 4.120 0.050 0.000 0.248 259 V C 2.283 178.337 176.094 -0.068 0.000 1.053 259 V CA 2.248 64.526 62.300 -0.036 0.000 1.027 259 V CB -0.913 30.913 31.823 0.005 0.000 0.646 259 V HN 0.578 nan 8.190 nan 0.000 0.447 260 N N -0.133 118.547 118.700 -0.033 0.000 2.188 260 N HA -0.103 4.667 4.740 0.050 0.000 0.184 260 N C 1.646 177.112 175.510 -0.073 0.000 1.018 260 N CA 1.210 54.235 53.050 -0.041 0.000 0.858 260 N CB -0.435 38.038 38.487 -0.023 0.000 0.989 260 N HN 0.435 nan 8.380 nan 0.000 0.426 261 L N 1.290 122.468 121.223 -0.076 0.000 1.994 261 L HA -0.107 4.263 4.340 0.050 0.000 0.208 261 L C 2.209 179.025 176.870 -0.089 0.000 1.071 261 L CA 1.306 56.108 54.840 -0.064 0.000 0.745 261 L CB -0.810 41.242 42.059 -0.013 0.000 0.892 261 L HN 0.081 nan 8.230 nan 0.000 0.431 262 V N -2.115 117.712 119.914 -0.144 0.000 2.343 262 V HA -0.228 3.922 4.120 0.050 0.000 0.247 262 V C 2.605 178.447 176.094 -0.420 0.000 1.051 262 V CA 1.875 63.982 62.300 -0.323 0.000 1.036 262 V CB -1.135 30.244 31.823 -0.739 0.000 0.654 262 V HN 0.479 nan 8.190 nan 0.000 0.451 263 R N 0.693 121.007 120.500 -0.309 0.000 2.083 263 R HA -0.182 4.188 4.340 0.050 0.000 0.237 263 R C 2.490 178.767 176.300 -0.038 0.000 1.137 263 R CA 2.090 58.148 56.100 -0.069 0.000 0.951 263 R CB -0.480 29.817 30.300 -0.006 0.000 0.851 263 R HN 0.513 nan 8.270 nan 0.000 0.434 264 K N 0.761 121.113 120.400 -0.079 0.000 2.026 264 K HA -0.101 4.249 4.320 0.050 0.000 0.208 264 K C 1.844 178.376 176.600 -0.114 0.000 1.048 264 K CA 1.396 57.636 56.287 -0.078 0.000 0.929 264 K CB -0.459 31.990 32.500 -0.086 0.000 0.713 264 K HN -0.035 nan 8.250 nan 0.000 0.439 265 V N 1.214 121.008 119.914 -0.200 0.000 2.392 265 V HA -0.251 3.899 4.120 0.050 0.000 0.249 265 V C 2.298 178.287 176.094 -0.175 0.000 1.059 265 V CA 2.148 64.285 62.300 -0.272 0.000 1.051 265 V CB -0.740 30.737 31.823 -0.577 0.000 0.658 265 V HN 0.636 nan 8.190 nan 0.000 0.455 266 S N -0.481 115.166 115.700 -0.090 0.000 2.453 266 S HA -0.163 4.337 4.470 0.050 0.000 0.231 266 S C 1.673 176.277 174.600 0.007 0.000 1.005 266 S CA 1.338 59.512 58.200 -0.044 0.000 0.949 266 S CB -0.370 62.924 63.200 0.157 0.000 0.774 266 S HN 0.732 nan 8.310 nan 0.000 0.510 267 E N 0.778 120.989 120.200 0.018 0.000 2.216 267 E HA 0.157 4.537 4.350 0.050 0.000 0.192 267 E C 1.649 178.261 176.600 0.020 0.000 0.988 267 E CA 0.686 57.108 56.400 0.038 0.000 0.834 267 E CB -0.129 29.586 29.700 0.025 0.000 0.772 267 E HN 0.533 nan 8.360 nan 0.000 0.479 268 L N 0.904 122.114 121.223 -0.022 0.000 2.477 268 L HA 0.093 4.463 4.340 0.050 0.000 0.220 268 L C 0.869 177.734 176.870 -0.008 0.000 1.106 268 L CA -0.235 54.595 54.840 -0.018 0.000 0.851 268 L CB 0.237 42.270 42.059 -0.044 0.000 0.994 268 L HN 0.009 nan 8.230 nan 0.000 0.462 269 V N -2.330 117.563 119.914 -0.034 0.000 2.881 269 V HA 0.287 4.437 4.120 0.050 0.000 0.303 269 V C -0.024 176.132 176.094 0.103 0.000 1.070 269 V CA -0.583 61.704 62.300 -0.022 0.000 1.074 269 V CB 1.194 32.920 31.823 -0.162 0.000 1.012 269 V HN 0.032 nan 8.190 nan 0.000 0.482 270 E N 2.047 122.321 120.200 0.123 0.000 2.210 270 E HA 0.676 5.057 4.350 0.050 0.000 0.266 270 E C 0.327 177.053 176.600 0.210 0.000 0.883 270 E CA 0.478 56.978 56.400 0.168 0.000 0.761 270 E CB 1.651 31.419 29.700 0.113 0.000 1.156 270 E HN 1.390 nan 8.360 nan 0.000 0.412 271 G N 3.011 111.949 108.800 0.230 0.000 2.341 271 G HA2 -0.221 3.769 3.960 0.050 0.000 0.196 271 G HA3 -0.221 3.769 3.960 0.050 0.000 0.196 271 G C 0.221 175.223 174.900 0.171 0.000 1.231 271 G CA 0.231 45.431 45.100 0.167 0.000 1.155 271 G HN 0.503 nan 8.290 nan 0.000 0.529 272 E N -0.329 119.960 120.200 0.149 0.000 2.467 272 E HA 0.273 4.653 4.350 0.050 0.000 0.213 272 E C 0.592 177.321 176.600 0.215 0.000 0.823 272 E CA 0.454 56.917 56.400 0.104 0.000 1.233 272 E CB 0.313 30.013 29.700 -0.001 0.000 1.233 272 E HN 0.415 nan 8.360 nan 0.000 0.585 273 K N 1.233 121.763 120.400 0.215 0.000 2.268 273 K HA 0.362 4.712 4.320 0.050 0.000 0.276 273 K C -1.009 175.802 176.600 0.352 0.000 1.080 273 K CA -0.444 56.000 56.287 0.262 0.000 0.910 273 K CB 1.181 33.794 32.500 0.189 0.000 1.163 273 K HN 0.065 nan 8.250 nan 0.000 0.465 274 I N 3.706 124.452 120.570 0.293 0.000 2.362 274 I HA 0.149 4.349 4.170 0.050 0.000 0.289 274 I C -0.555 175.529 176.117 -0.056 0.000 0.994 274 I CA -0.864 60.508 61.300 0.121 0.000 1.158 274 I CB 1.256 39.270 38.000 0.023 0.000 1.315 274 I HN 0.336 nan 8.210 nan 0.000 0.451 275 L N 6.253 127.192 121.223 -0.472 0.000 2.295 275 L HA 0.329 4.699 4.340 0.050 0.000 0.288 275 L C 0.121 176.828 176.870 -0.270 0.000 1.079 275 L CA 0.135 54.549 54.840 -0.710 0.000 0.830 275 L CB 0.056 41.293 42.059 -1.370 0.000 1.200 275 L HN 0.455 nan 8.230 nan 0.000 0.438 276 D N 5.162 125.483 120.400 -0.132 0.000 2.541 276 D HA 0.040 4.710 4.640 0.050 0.000 0.231 276 D C -0.038 176.296 176.300 0.058 0.000 1.163 276 D CA -0.080 53.938 54.000 0.030 0.000 1.077 276 D CB -0.020 40.866 40.800 0.143 0.000 1.110 276 D HN 0.496 nan 8.370 nan 0.000 0.499 277 M N 3.160 122.766 119.600 0.011 0.000 2.217 277 M HA 0.166 4.676 4.480 0.050 0.000 0.354 277 M C -0.627 175.732 176.300 0.098 0.000 1.225 277 M CA -0.077 55.200 55.300 -0.038 0.000 1.137 277 M CB 0.054 32.535 32.600 -0.198 0.000 1.576 277 M HN 0.303 nan 8.290 nan 0.000 0.461 278 Y N 1.747 122.086 120.300 0.066 0.000 3.178 278 Y HA -0.267 4.313 4.550 0.051 0.000 0.200 278 Y C 1.374 177.305 175.900 0.051 0.000 1.427 278 Y CA 0.763 58.886 58.100 0.038 0.000 1.250 278 Y CB -2.701 35.753 38.460 -0.011 0.000 1.421 278 Y HN 0.848 nan 8.280 nan 0.000 0.506 279 S N -0.718 115.087 115.700 0.176 0.000 2.447 279 S HA 0.253 4.753 4.470 0.050 0.000 0.233 279 S C 1.969 176.581 174.600 0.020 0.000 1.006 279 S CA 0.840 59.133 58.200 0.154 0.000 0.957 279 S CB -0.183 63.188 63.200 0.284 0.000 0.773 279 S HN 1.870 nan 8.310 nan 0.000 0.507 280 G N 1.298 110.111 108.800 0.021 0.000 2.574 280 G HA2 -0.365 3.625 3.960 0.050 0.000 0.286 280 G HA3 -0.365 3.625 3.960 0.050 0.000 0.286 280 G C 0.725 175.542 174.900 -0.138 0.000 1.212 280 G CA 1.341 46.426 45.100 -0.024 0.000 0.979 280 G HN 1.472 nan 8.290 nan 0.000 0.557 281 V N -0.819 119.001 119.914 -0.156 0.000 3.541 281 V HA 0.474 4.624 4.120 0.050 0.000 0.272 281 V C 1.979 177.872 176.094 -0.334 0.000 1.215 281 V CA 1.612 63.763 62.300 -0.248 0.000 1.176 281 V CB -0.512 31.232 31.823 -0.130 0.000 0.854 281 V HN 2.930 nan 8.190 nan 0.000 0.496 282 G N -0.542 108.054 108.800 -0.340 0.000 2.131 282 G HA2 -0.295 3.696 3.960 0.050 0.000 0.223 282 G HA3 -0.295 3.696 3.960 0.050 0.000 0.223 282 G C 0.503 175.421 174.900 0.029 0.000 0.990 282 G CA 0.572 45.480 45.100 -0.320 0.000 0.671 282 G HN 0.562 nan 8.290 nan 0.000 0.521 283 T N 0.636 115.103 114.554 -0.145 0.000 2.564 283 T HA -0.258 4.122 4.350 0.050 0.000 0.264 283 T C 1.907 176.601 174.700 -0.008 0.000 1.100 283 T CA 2.233 64.167 62.100 -0.277 0.000 1.171 283 T CB -0.327 68.005 68.868 -0.893 0.000 0.863 283 T HN 0.339 nan 8.240 nan 0.000 0.430 284 F N 1.264 121.267 119.950 0.088 0.000 2.219 284 F HA 0.273 4.829 4.527 0.049 0.000 0.294 284 F C 2.792 178.689 175.800 0.162 0.000 1.086 284 F CA 0.156 58.207 58.000 0.085 0.000 1.330 284 F CB -1.503 37.506 39.000 0.015 0.000 1.047 284 F HN 0.256 nan 8.300 nan 0.000 0.495 285 G N 0.536 109.568 108.800 0.386 0.000 2.446 285 G HA2 -0.221 3.769 3.960 0.050 0.000 0.217 285 G HA3 -0.221 3.769 3.960 0.050 0.000 0.217 285 G C 1.805 176.901 174.900 0.327 0.000 1.168 285 G CA 1.063 46.360 45.100 0.329 0.000 0.771 285 G HN 0.361 nan 8.290 nan 0.000 0.551 286 I N -1.144 119.660 120.570 0.390 0.000 2.617 286 I HA -0.009 4.191 4.170 0.050 0.000 0.256 286 I C 2.356 178.608 176.117 0.226 0.000 1.167 286 I CA 0.463 61.931 61.300 0.281 0.000 1.469 286 I CB -0.113 38.014 38.000 0.211 0.000 1.098 286 I HN 0.215 nan 8.210 nan 0.000 0.436 287 Y N 1.708 122.121 120.300 0.189 0.000 2.200 287 Y HA -0.172 4.409 4.550 0.051 0.000 0.290 287 Y C 2.271 178.240 175.900 0.114 0.000 1.137 287 Y CA 1.592 59.785 58.100 0.155 0.000 1.163 287 Y CB -0.087 38.500 38.460 0.213 0.000 0.988 287 Y HN -0.004 nan 8.280 nan 0.000 0.518 288 L N -0.461 120.910 121.223 0.247 0.000 2.141 288 L HA -0.183 4.187 4.340 0.050 0.000 0.209 288 L C 2.700 179.680 176.870 0.183 0.000 1.094 288 L CA 0.997 55.898 54.840 0.101 0.000 0.763 288 L CB -0.931 41.059 42.059 -0.115 0.000 0.908 288 L HN 0.305 nan 8.230 nan 0.000 0.437 289 A N -0.063 122.844 122.820 0.145 0.000 2.015 289 A HA -0.214 4.136 4.320 0.050 0.000 0.219 289 A C 2.312 179.940 177.584 0.072 0.000 1.163 289 A CA 1.510 53.618 52.037 0.118 0.000 0.646 289 A CB -0.308 18.747 19.000 0.091 0.000 0.806 289 A HN 0.280 nan 8.150 nan 0.000 0.448 290 K N -0.930 119.483 120.400 0.022 0.000 2.459 290 K HA 0.102 4.452 4.320 0.050 0.000 0.193 290 K C 0.720 177.293 176.600 -0.044 0.000 1.030 290 K CA 0.300 56.559 56.287 -0.046 0.000 1.026 290 K CB 0.071 32.495 32.500 -0.125 0.000 0.809 290 K HN 0.326 nan 8.250 nan 0.000 0.504 291 R N -0.789 119.733 120.500 0.038 0.000 2.767 291 R HA 0.160 4.530 4.340 0.050 0.000 0.377 291 R C 0.132 176.524 176.300 0.153 0.000 1.151 291 R CA 0.259 56.410 56.100 0.086 0.000 1.046 291 R CB 1.047 31.434 30.300 0.146 0.000 1.404 291 R HN 0.255 nan 8.270 nan 0.000 0.580 292 G N 0.646 109.494 108.800 0.080 0.000 2.212 292 G HA2 -0.338 3.652 3.960 0.050 0.000 0.267 292 G HA3 -0.338 3.652 3.960 0.050 0.000 0.267 292 G C 0.142 175.034 174.900 -0.013 0.000 1.002 292 G CA 0.313 45.416 45.100 0.004 0.000 0.729 292 G HN 0.318 nan 8.290 nan 0.000 0.517 293 F N -0.160 119.794 119.950 0.006 0.000 2.390 293 F HA 0.378 4.935 4.527 0.050 0.000 0.307 293 F C 1.131 176.940 175.800 0.014 0.000 1.227 293 F CA -0.416 57.596 58.000 0.020 0.000 1.179 293 F CB 0.541 39.564 39.000 0.039 0.000 1.280 293 F HN 0.028 nan 8.300 nan 0.000 0.548 294 N N 0.892 119.736 118.700 0.239 0.000 2.501 294 N HA 0.347 5.117 4.740 0.050 0.000 0.245 294 N C -1.854 173.735 175.510 0.132 0.000 0.974 294 N CA -0.041 53.090 53.050 0.135 0.000 0.941 294 N CB 1.101 39.643 38.487 0.091 0.000 1.122 294 N HN 0.262 nan 8.380 nan 0.000 0.507 295 V N 3.452 123.393 119.914 0.046 0.000 2.540 295 V HA 0.448 4.598 4.120 0.050 0.000 0.302 295 V C -0.413 175.570 176.094 -0.185 0.000 1.035 295 V CA -0.755 61.518 62.300 -0.045 0.000 0.873 295 V CB 1.701 33.471 31.823 -0.089 0.000 0.992 295 V HN 0.452 nan 8.190 nan 0.000 0.428 296 K N 2.868 123.154 120.400 -0.190 0.000 2.345 296 K HA 0.820 5.170 4.320 0.050 0.000 0.255 296 K C 0.002 176.295 176.600 -0.511 0.000 0.934 296 K CA -0.342 55.743 56.287 -0.337 0.000 0.801 296 K CB 2.045 34.573 32.500 0.046 0.000 1.137 296 K HN 0.927 nan 8.250 nan 0.000 0.424 297 G N 1.310 109.599 108.800 -0.852 0.000 2.574 297 G HA2 0.822 4.812 3.960 0.050 0.000 0.299 297 G HA3 0.822 4.812 3.960 0.050 0.000 0.299 297 G C -1.557 173.012 174.900 -0.551 0.000 1.298 297 G CA -0.489 44.348 45.100 -0.438 0.000 0.952 297 G HN 0.256 nan 8.290 nan 0.000 0.477 298 F N -0.078 119.890 119.950 0.030 0.000 2.591 298 F HA 0.559 5.116 4.527 0.050 0.000 0.309 298 F C -0.533 175.260 175.800 -0.011 0.000 1.098 298 F CA -0.744 57.254 58.000 -0.003 0.000 0.937 298 F CB 3.114 42.056 39.000 -0.096 0.000 1.250 298 F HN 0.360 nan 8.300 nan 0.000 0.447 299 D N -0.001 120.510 120.400 0.186 0.000 2.837 299 D HA 0.161 4.831 4.640 0.050 0.000 0.220 299 D C 0.064 176.418 176.300 0.091 0.000 1.236 299 D CA -0.098 53.966 54.000 0.107 0.000 0.838 299 D CB 2.411 43.261 40.800 0.084 0.000 1.647 299 D HN 0.537 nan 8.370 nan 0.000 0.486 300 S N 2.217 117.957 115.700 0.067 0.000 2.522 300 S HA -0.037 4.464 4.470 0.050 0.000 0.227 300 S C 0.735 175.366 174.600 0.052 0.000 0.986 300 S CA -0.070 58.162 58.200 0.053 0.000 0.929 300 S CB -0.054 63.170 63.200 0.039 0.000 0.769 300 S HN 0.442 nan 8.310 nan 0.000 0.529 301 N N 1.777 120.509 118.700 0.053 0.000 2.408 301 N HA 0.110 4.880 4.740 0.050 0.000 0.257 301 N C 0.468 176.010 175.510 0.054 0.000 1.064 301 N CA 0.040 53.121 53.050 0.053 0.000 0.952 301 N CB 0.983 39.501 38.487 0.051 0.000 1.093 301 N HN 0.380 nan 8.380 nan 0.000 0.490 302 E N 2.388 122.629 120.200 0.069 0.000 2.110 302 E HA -0.192 4.188 4.350 0.050 0.000 0.193 302 E C 1.006 177.654 176.600 0.080 0.000 0.988 302 E CA 1.131 57.573 56.400 0.069 0.000 0.804 302 E CB -0.007 29.740 29.700 0.078 0.000 0.745 302 E HN 0.631 nan 8.360 nan 0.000 0.458 303 F N 1.307 121.232 119.950 -0.042 0.000 2.206 303 F HA -0.022 4.535 4.527 0.050 0.000 0.298 303 F C 2.141 177.890 175.800 -0.084 0.000 1.090 303 F CA 1.015 58.972 58.000 -0.071 0.000 1.323 303 F CB -0.362 38.583 39.000 -0.092 0.000 1.028 303 F HN -0.081 nan 8.300 nan 0.000 0.492 304 A N 1.088 123.830 122.820 -0.131 0.000 1.892 304 A HA -0.219 4.131 4.320 0.050 0.000 0.218 304 A C 2.219 179.632 177.584 -0.286 0.000 1.188 304 A CA 2.093 53.998 52.037 -0.220 0.000 0.631 304 A CB -1.125 17.834 19.000 -0.069 0.000 0.822 304 A HN 0.376 nan 8.150 nan 0.000 0.447 305 I N 0.140 120.603 120.570 -0.178 0.000 2.226 305 I HA -0.240 3.960 4.170 0.050 0.000 0.245 305 I C 2.475 178.464 176.117 -0.212 0.000 1.100 305 I CA 1.922 63.126 61.300 -0.161 0.000 1.374 305 I CB -1.486 36.493 38.000 -0.035 0.000 1.057 305 I HN 0.690 nan 8.210 nan 0.000 0.413 306 E N 0.660 120.722 120.200 -0.230 0.000 2.085 306 E HA -0.251 4.129 4.350 0.050 0.000 0.194 306 E C 2.249 178.627 176.600 -0.370 0.000 0.994 306 E CA 1.424 57.676 56.400 -0.246 0.000 0.801 306 E CB 0.043 29.626 29.700 -0.195 0.000 0.743 306 E HN 0.212 nan 8.360 nan 0.000 0.453 307 M N 0.656 119.912 119.600 -0.573 0.000 2.117 307 M HA -0.069 4.441 4.480 0.050 0.000 0.262 307 M C 2.486 178.533 176.300 -0.422 0.000 1.065 307 M CA 1.509 56.478 55.300 -0.551 0.000 1.114 307 M CB -1.246 30.977 32.600 -0.629 0.000 1.361 307 M HN 0.303 nan 8.290 nan 0.000 0.408 308 A N 0.610 123.159 122.820 -0.451 0.000 1.883 308 A HA -0.200 4.150 4.320 0.050 0.000 0.217 308 A C 2.348 179.670 177.584 -0.436 0.000 1.186 308 A CA 1.817 53.480 52.037 -0.623 0.000 0.624 308 A CB -0.642 17.698 19.000 -1.100 0.000 0.822 308 A HN 0.488 nan 8.150 nan 0.000 0.444 309 R N -0.824 119.515 120.500 -0.268 0.000 2.081 309 R HA -0.079 4.291 4.340 0.050 0.000 0.235 309 R C 2.433 178.645 176.300 -0.146 0.000 1.131 309 R CA 1.509 57.539 56.100 -0.116 0.000 0.960 309 R CB -0.316 29.948 30.300 -0.061 0.000 0.856 309 R HN 0.490 nan 8.270 nan 0.000 0.436 310 R N 0.405 120.776 120.500 -0.214 0.000 2.096 310 R HA -0.065 4.305 4.340 0.050 0.000 0.235 310 R C 1.869 178.029 176.300 -0.232 0.000 1.127 310 R CA 1.255 57.218 56.100 -0.229 0.000 0.968 310 R CB -0.243 29.848 30.300 -0.347 0.000 0.861 310 R HN 0.230 nan 8.270 nan 0.000 0.440 311 N N 0.127 118.675 118.700 -0.254 0.000 2.188 311 N HA -0.100 4.670 4.740 0.050 0.000 0.184 311 N C 1.781 177.191 175.510 -0.166 0.000 1.018 311 N CA 0.856 53.768 53.050 -0.230 0.000 0.858 311 N CB -0.180 38.184 38.487 -0.206 0.000 0.989 311 N HN 0.003 nan 8.380 nan 0.000 0.426 312 V N 1.535 121.386 119.914 -0.105 0.000 2.295 312 V HA -0.214 3.936 4.120 0.050 0.000 0.246 312 V C 2.397 178.462 176.094 -0.047 0.000 1.049 312 V CA 1.688 63.974 62.300 -0.023 0.000 1.024 312 V CB -0.458 31.402 31.823 0.062 0.000 0.648 312 V HN 0.390 nan 8.190 nan 0.000 0.447 313 E N 0.520 120.683 120.200 -0.062 0.000 2.070 313 E HA -0.263 4.117 4.350 0.050 0.000 0.197 313 E C 2.049 178.606 176.600 -0.072 0.000 1.004 313 E CA 2.271 58.636 56.400 -0.059 0.000 0.805 313 E CB -0.260 29.404 29.700 -0.060 0.000 0.744 313 E HN 0.794 nan 8.360 nan 0.000 0.451 314 I N -1.828 118.680 120.570 -0.105 0.000 3.291 314 I HA -0.012 4.188 4.170 0.050 0.000 0.279 314 I C 1.226 177.279 176.117 -0.106 0.000 1.294 314 I CA 0.765 62.002 61.300 -0.104 0.000 1.428 314 I CB -0.023 37.900 38.000 -0.129 0.000 1.070 314 I HN -0.050 nan 8.210 nan 0.000 0.478 315 N N 1.670 120.303 118.700 -0.111 0.000 2.205 315 N HA 0.060 4.830 4.740 0.050 0.000 0.201 315 N C -0.279 175.187 175.510 -0.074 0.000 1.128 315 N CA 0.090 53.072 53.050 -0.114 0.000 0.867 315 N CB 0.033 38.431 38.487 -0.150 0.000 0.996 315 N HN 0.400 nan 8.380 nan 0.000 0.503 316 N N 0.220 118.886 118.700 -0.057 0.000 2.708 316 N HA -0.173 4.597 4.740 0.050 0.000 0.251 316 N C -0.245 175.247 175.510 -0.029 0.000 1.017 316 N CA 0.617 53.644 53.050 -0.038 0.000 0.742 316 N CB -1.078 37.388 38.487 -0.035 0.000 0.943 316 N HN 0.149 nan 8.380 nan 0.000 0.539 317 V N -4.272 115.628 119.914 -0.022 0.000 3.234 317 V HA 0.710 4.860 4.120 0.050 0.000 0.317 317 V C 0.070 176.165 176.094 0.002 0.000 1.147 317 V CA -0.770 61.526 62.300 -0.007 0.000 1.037 317 V CB 2.321 34.146 31.823 0.004 0.000 1.148 317 V HN 0.013 nan 8.190 nan 0.000 0.455 318 D N 0.718 121.123 120.400 0.007 0.000 2.542 318 D HA 0.733 5.403 4.640 0.050 0.000 0.252 318 D C -0.795 175.503 176.300 -0.003 0.000 1.222 318 D CA 0.171 54.172 54.000 0.001 0.000 0.895 318 D CB 1.457 42.254 40.800 -0.005 0.000 1.207 318 D HN 1.219 nan 8.370 nan 0.000 0.558 319 A N 3.320 126.133 122.820 -0.012 0.000 2.547 319 A HA 0.505 4.855 4.320 0.050 0.000 0.297 319 A C -1.018 176.459 177.584 -0.178 0.000 1.056 319 A CA -0.779 51.198 52.037 -0.100 0.000 0.688 319 A CB 1.753 20.752 19.000 -0.001 0.000 1.282 319 A HN 0.439 nan 8.150 nan 0.000 0.400 320 E N 2.089 122.065 120.200 -0.373 0.000 2.145 320 E HA 0.597 4.977 4.350 0.050 0.000 0.270 320 E C -1.797 174.435 176.600 -0.614 0.000 0.906 320 E CA -0.303 55.905 56.400 -0.320 0.000 0.761 320 E CB 0.700 30.277 29.700 -0.205 0.000 1.116 320 E HN 0.432 nan 8.360 nan 0.000 0.408 321 F N 3.046 122.876 119.950 -0.199 0.000 2.458 321 F HA 0.392 4.949 4.527 0.050 0.000 0.336 321 F C 0.455 176.092 175.800 -0.272 0.000 1.114 321 F CA -0.693 57.141 58.000 -0.276 0.000 0.987 321 F CB 1.523 40.413 39.000 -0.183 0.000 1.130 321 F HN 0.290 nan 8.300 nan 0.000 0.458 322 E N 1.629 121.680 120.200 -0.249 0.000 2.369 322 E HA 0.427 4.807 4.350 0.050 0.000 0.270 322 E C -1.077 175.575 176.600 0.087 0.000 0.909 322 E CA -0.958 55.398 56.400 -0.073 0.000 0.775 322 E CB 2.655 32.351 29.700 -0.006 0.000 1.270 322 E HN 0.201 nan 8.360 nan 0.000 0.445 323 V N 0.981 120.972 119.914 0.129 0.000 2.508 323 V HA 0.544 4.694 4.120 0.050 0.000 0.281 323 V C 0.103 176.323 176.094 0.208 0.000 1.041 323 V CA 0.093 62.478 62.300 0.142 0.000 1.016 323 V CB 0.369 32.241 31.823 0.082 0.000 0.984 323 V HN 0.747 nan 8.190 nan 0.000 0.478 324 A N 3.851 126.787 122.820 0.193 0.000 2.577 324 A HA 0.667 5.017 4.320 0.050 0.000 0.297 324 A C -0.423 177.153 177.584 -0.013 0.000 1.060 324 A CA -0.396 51.689 52.037 0.081 0.000 0.697 324 A CB 1.712 20.714 19.000 0.004 0.000 1.281 324 A HN 0.733 nan 8.150 nan 0.000 0.402 325 S N 0.067 115.728 115.700 -0.066 0.000 2.592 325 S HA 0.329 4.829 4.470 0.050 0.000 0.271 325 S C 0.987 175.483 174.600 -0.174 0.000 1.326 325 S CA 0.382 58.522 58.200 -0.099 0.000 1.024 325 S CB 0.581 63.724 63.200 -0.096 0.000 0.921 325 S HN 0.857 nan 8.310 nan 0.000 0.527 326 D N 3.412 123.706 120.400 -0.176 0.000 2.348 326 D HA -0.085 4.585 4.640 0.050 0.000 0.216 326 D C 1.383 177.584 176.300 -0.165 0.000 0.970 326 D CA 0.696 54.577 54.000 -0.199 0.000 0.889 326 D CB -0.201 40.520 40.800 -0.132 0.000 0.912 326 D HN 0.577 nan 8.370 nan 0.000 0.524 327 R N 0.057 120.408 120.500 -0.249 0.000 2.280 327 R HA 0.016 4.386 4.340 0.050 0.000 0.207 327 R C 1.894 178.092 176.300 -0.170 0.000 1.043 327 R CA 1.270 57.174 56.100 -0.327 0.000 1.006 327 R CB 0.027 30.069 30.300 -0.431 0.000 0.885 327 R HN 0.527 nan 8.270 nan 0.000 0.467 328 E N -0.674 119.429 120.200 -0.162 0.000 2.576 328 E HA 0.029 4.409 4.350 0.050 0.000 0.214 328 E C 0.061 176.549 176.600 -0.188 0.000 0.859 328 E CA -0.097 56.217 56.400 -0.142 0.000 1.399 328 E CB 0.261 29.889 29.700 -0.121 0.000 1.374 328 E HN -0.028 nan 8.360 nan 0.000 0.718 329 V N 3.042 122.794 119.914 -0.270 0.000 2.720 329 V HA 0.017 4.167 4.120 0.050 0.000 0.307 329 V C 0.168 176.098 176.094 -0.273 0.000 1.071 329 V CA 0.900 62.949 62.300 -0.419 0.000 1.199 329 V CB 0.979 32.453 31.823 -0.581 0.000 0.900 329 V HN 0.431 nan 8.190 nan 0.000 0.494 330 S N 4.866 120.417 115.700 -0.248 0.000 2.585 330 S HA 0.417 4.917 4.470 0.050 0.000 0.277 330 S C 0.362 174.972 174.600 0.018 0.000 1.241 330 S CA -0.159 57.985 58.200 -0.093 0.000 1.041 330 S CB 1.725 64.894 63.200 -0.053 0.000 0.987 330 S HN 1.586 nan 8.310 nan 0.000 0.512 331 V N 0.756 120.728 119.914 0.096 0.000 3.427 331 V HA 0.454 4.604 4.120 0.050 0.000 0.305 331 V C 0.168 176.462 176.094 0.333 0.000 1.412 331 V CA -0.644 61.815 62.300 0.265 0.000 1.086 331 V CB -0.601 31.293 31.823 0.118 0.000 0.964 331 V HN 0.675 nan 8.190 nan 0.000 0.439 332 K N 2.031 122.512 120.400 0.135 0.000 2.527 332 K HA 0.271 4.621 4.320 0.050 0.000 0.278 332 K C 1.344 177.844 176.600 -0.166 0.000 0.981 332 K CA 1.083 57.377 56.287 0.012 0.000 1.009 332 K CB 0.087 32.568 32.500 -0.031 0.000 0.895 332 K HN 0.966 nan 8.250 nan 0.000 0.493 333 G N 1.709 110.411 108.800 -0.163 0.000 2.159 333 G HA2 -0.265 3.725 3.960 0.050 0.000 0.256 333 G HA3 -0.265 3.725 3.960 0.050 0.000 0.256 333 G C -0.329 174.336 174.900 -0.391 0.000 0.977 333 G CA -0.142 44.776 45.100 -0.304 0.000 0.652 333 G HN 0.411 nan 8.290 nan 0.000 0.531 334 F N 0.615 120.587 119.950 0.037 0.000 2.425 334 F HA 0.548 5.105 4.527 0.051 0.000 0.331 334 F C 1.232 177.065 175.800 0.053 0.000 1.085 334 F CA -0.889 57.138 58.000 0.046 0.000 1.028 334 F CB 1.117 40.145 39.000 0.046 0.000 1.177 334 F HN -0.131 nan 8.300 nan 0.000 0.487 335 D N 0.193 120.742 120.400 0.248 0.000 2.103 335 D HA -0.018 4.652 4.640 0.050 0.000 0.199 335 D C 0.315 176.718 176.300 0.172 0.000 0.978 335 D CA 1.446 55.554 54.000 0.180 0.000 0.829 335 D CB 0.000 40.898 40.800 0.163 0.000 0.981 335 D HN 0.375 nan 8.370 nan 0.000 0.464 336 T N 0.658 115.313 114.554 0.168 0.000 2.881 336 T HA 0.437 4.817 4.350 0.050 0.000 0.290 336 T C -0.360 174.349 174.700 0.016 0.000 1.000 336 T CA -0.631 61.522 62.100 0.087 0.000 0.978 336 T CB 2.986 71.882 68.868 0.046 0.000 0.997 336 T HN -0.317 nan 8.240 nan 0.000 0.443 337 V N 4.659 124.552 119.914 -0.035 0.000 2.364 337 V HA 0.377 4.527 4.120 0.050 0.000 0.272 337 V C 0.187 176.219 176.094 -0.103 0.000 1.036 337 V CA -0.725 61.496 62.300 -0.130 0.000 0.880 337 V CB 0.562 32.307 31.823 -0.130 0.000 0.991 337 V HN 0.771 nan 8.190 nan 0.000 0.460 338 I N 6.373 126.882 120.570 -0.101 0.000 2.379 338 I HA 0.291 4.491 4.170 0.050 0.000 0.290 338 I C 0.106 176.210 176.117 -0.022 0.000 1.063 338 I CA -0.222 61.035 61.300 -0.072 0.000 1.351 338 I CB 1.067 39.029 38.000 -0.063 0.000 1.410 338 I HN 0.511 nan 8.210 nan 0.000 0.505 339 V N 2.114 122.003 119.914 -0.042 0.000 2.513 339 V HA 0.612 4.762 4.120 0.050 0.000 0.299 339 V C -0.693 175.364 176.094 -0.063 0.000 1.035 339 V CA -0.418 61.886 62.300 0.007 0.000 0.889 339 V CB 1.878 33.623 31.823 -0.129 0.000 0.988 339 V HN 0.724 nan 8.190 nan 0.000 0.440 340 D N 5.279 125.712 120.400 0.055 0.000 2.621 340 D HA 0.419 5.089 4.640 0.050 0.000 0.274 340 D C -2.680 173.425 176.300 -0.325 0.000 1.215 340 D CA -1.342 52.633 54.000 -0.041 0.000 0.810 340 D CB 1.593 42.509 40.800 0.193 0.000 1.248 340 D HN 0.535 nan 8.370 nan 0.000 0.517 341 P HA 0.245 nan 4.420 nan 0.000 0.272 341 P C -2.260 174.727 177.300 -0.521 0.000 1.230 341 P CA -0.955 61.439 63.100 -1.177 0.000 0.788 341 P CB 0.147 31.321 31.700 -0.878 0.000 0.949 342 P HA 0.155 nan 4.420 nan 0.000 0.280 342 P C 1.021 178.224 177.300 -0.162 0.000 1.278 342 P CA -0.129 62.838 63.100 -0.221 0.000 0.787 342 P CB 0.731 32.350 31.700 -0.136 0.000 1.163 343 R N 0.074 120.503 120.500 -0.118 0.000 2.096 343 R HA -0.160 4.210 4.340 0.050 0.000 0.240 343 R C 2.275 178.544 176.300 -0.052 0.000 1.139 343 R CA 1.917 57.968 56.100 -0.083 0.000 0.952 343 R CB -1.557 28.698 30.300 -0.075 0.000 0.854 343 R HN 0.514 nan 8.270 nan 0.000 0.436 344 A N 0.974 123.769 122.820 -0.041 0.000 2.139 344 A HA 0.014 4.364 4.320 0.050 0.000 0.221 344 A C 1.274 178.853 177.584 -0.009 0.000 1.159 344 A CA 1.441 53.469 52.037 -0.014 0.000 0.662 344 A CB -0.812 18.196 19.000 0.014 0.000 0.796 344 A HN 0.632 nan 8.150 nan 0.000 0.463 345 G N -1.976 106.805 108.800 -0.032 0.000 2.615 345 G HA2 -0.151 3.839 3.960 0.050 0.000 0.218 345 G HA3 -0.151 3.839 3.960 0.050 0.000 0.218 345 G C -0.279 174.608 174.900 -0.021 0.000 1.339 345 G CA -0.353 44.750 45.100 0.004 0.000 0.884 345 G HN 0.738 nan 8.290 nan 0.000 0.559 346 L N 1.233 122.477 121.223 0.036 0.000 2.380 346 L HA 0.270 4.640 4.340 0.050 0.000 0.273 346 L C 1.344 178.278 176.870 0.107 0.000 1.138 346 L CA -0.771 54.121 54.840 0.087 0.000 0.832 346 L CB 0.871 42.973 42.059 0.070 0.000 1.124 346 L HN 0.655 nan 8.230 nan 0.000 0.454 347 H N 5.225 124.350 119.070 0.092 0.000 2.886 347 H HA 0.030 4.616 4.556 0.050 0.000 0.329 347 H C -1.676 173.674 175.328 0.037 0.000 1.044 347 H CA -1.150 54.931 56.048 0.055 0.000 1.456 347 H CB 1.670 31.462 29.762 0.049 0.000 1.464 347 H HN 0.387 nan 8.280 nan 0.000 0.573 348 P HA -0.236 nan 4.420 nan 0.000 0.217 348 P C 1.393 178.694 177.300 0.001 0.000 1.158 348 P CA 1.685 64.685 63.100 -0.165 0.000 0.887 348 P CB 0.156 31.705 31.700 -0.251 0.000 0.792 349 R N -1.093 119.509 120.500 0.169 0.000 2.127 349 R HA -0.123 4.247 4.340 0.050 0.000 0.238 349 R C 2.242 178.614 176.300 0.120 0.000 1.134 349 R CA 1.162 57.379 56.100 0.195 0.000 0.975 349 R CB -1.407 29.042 30.300 0.249 0.000 0.865 349 R HN 0.268 nan 8.270 nan 0.000 0.447 350 L N 1.124 122.428 121.223 0.136 0.000 2.179 350 L HA -0.080 4.290 4.340 0.050 0.000 0.208 350 L C 2.342 179.241 176.870 0.049 0.000 1.096 350 L CA 0.998 55.875 54.840 0.061 0.000 0.779 350 L CB -0.247 41.841 42.059 0.047 0.000 0.922 350 L HN 0.013 nan 8.230 nan 0.000 0.443 351 V N -1.543 118.404 119.914 0.056 0.000 2.261 351 V HA -0.289 3.861 4.120 0.050 0.000 0.246 351 V C 2.621 178.748 176.094 0.056 0.000 1.047 351 V CA 2.140 64.469 62.300 0.048 0.000 1.015 351 V CB -1.081 30.765 31.823 0.039 0.000 0.642 351 V HN 0.483 nan 8.190 nan 0.000 0.446 352 K N 0.592 121.020 120.400 0.047 0.000 2.071 352 K HA -0.289 4.061 4.320 0.050 0.000 0.217 352 K C 2.547 179.175 176.600 0.048 0.000 1.054 352 K CA 2.771 59.084 56.287 0.043 0.000 0.937 352 K CB -0.514 32.009 32.500 0.039 0.000 0.719 352 K HN 0.612 nan 8.250 nan 0.000 0.454 353 R N -0.244 120.283 120.500 0.044 0.000 2.193 353 R HA 0.035 4.405 4.340 0.050 0.000 0.213 353 R C 1.991 178.326 176.300 0.058 0.000 1.055 353 R CA 0.743 56.867 56.100 0.039 0.000 0.995 353 R CB 0.029 30.341 30.300 0.019 0.000 0.893 353 R HN 0.196 nan 8.270 nan 0.000 0.459 354 L N 0.243 121.508 121.223 0.070 0.000 2.127 354 L HA -0.045 4.325 4.340 0.050 0.000 0.203 354 L C 1.628 178.615 176.870 0.195 0.000 1.080 354 L CA 0.701 55.605 54.840 0.105 0.000 0.768 354 L CB -0.278 41.814 42.059 0.054 0.000 0.924 354 L HN 0.183 nan 8.230 nan 0.000 0.444 355 N N 0.060 118.862 118.700 0.169 0.000 2.244 355 N HA -0.162 4.608 4.740 0.050 0.000 0.183 355 N C 1.855 177.414 175.510 0.082 0.000 1.016 355 N CA 0.952 54.089 53.050 0.145 0.000 0.866 355 N CB -0.149 38.396 38.487 0.097 0.000 0.980 355 N HN 0.213 nan 8.380 nan 0.000 0.430 356 R N 0.477 121.018 120.500 0.069 0.000 2.119 356 R HA -0.052 4.318 4.340 0.050 0.000 0.222 356 R C 1.521 177.851 176.300 0.049 0.000 1.088 356 R CA 1.070 57.198 56.100 0.046 0.000 0.984 356 R CB 0.162 30.483 30.300 0.034 0.000 0.884 356 R HN 0.062 nan 8.270 nan 0.000 0.447 357 E N 0.477 120.720 120.200 0.073 0.000 2.431 357 E HA 0.017 4.398 4.350 0.050 0.000 0.200 357 E C -0.522 176.137 176.600 0.098 0.000 0.995 357 E CA 0.167 56.612 56.400 0.074 0.000 0.915 357 E CB 0.226 29.976 29.700 0.082 0.000 0.930 357 E HN -0.003 nan 8.360 nan 0.000 0.496 358 K N 2.345 122.827 120.400 0.137 0.000 4.753 358 K HA -0.157 4.193 4.320 0.050 0.000 0.281 358 K C -2.261 174.456 176.600 0.196 0.000 0.743 358 K CA 0.495 56.895 56.287 0.188 0.000 0.788 358 K CB -0.886 31.627 32.500 0.022 0.000 1.953 358 K HN 0.356 nan 8.250 nan 0.000 0.400 359 P HA -0.019 nan 4.420 nan 0.000 0.271 359 P C 0.980 178.434 177.300 0.256 0.000 1.218 359 P CA 0.074 63.300 63.100 0.209 0.000 0.780 359 P CB 1.040 32.857 31.700 0.195 0.000 0.901 360 G N 1.392 110.301 108.800 0.181 0.000 2.471 360 G HA2 0.034 4.024 3.960 0.050 0.000 0.219 360 G HA3 0.034 4.024 3.960 0.050 0.000 0.219 360 G C 0.097 175.122 174.900 0.209 0.000 1.125 360 G CA 0.419 45.620 45.100 0.168 0.000 0.775 360 G HN 0.458 nan 8.290 nan 0.000 0.548 361 V N 0.733 120.755 119.914 0.181 0.000 2.686 361 V HA 0.469 4.619 4.120 0.050 0.000 0.306 361 V C -0.744 175.381 176.094 0.051 0.000 1.065 361 V CA -0.832 61.548 62.300 0.134 0.000 0.894 361 V CB 2.148 34.025 31.823 0.090 0.000 1.004 361 V HN 0.084 nan 8.190 nan 0.000 0.424 362 I N 4.049 124.595 120.570 -0.041 0.000 2.404 362 I HA 0.500 4.700 4.170 0.050 0.000 0.293 362 I C -0.591 175.510 176.117 -0.027 0.000 0.992 362 I CA -0.947 60.285 61.300 -0.112 0.000 1.149 362 I CB 2.136 39.949 38.000 -0.312 0.000 1.315 362 I HN 0.289 nan 8.210 nan 0.000 0.446 363 V N 6.908 126.806 119.914 -0.026 0.000 2.333 363 V HA 0.209 4.359 4.120 0.050 0.000 0.274 363 V C -0.637 175.482 176.094 0.042 0.000 1.028 363 V CA -0.559 61.736 62.300 -0.009 0.000 0.851 363 V CB 0.859 32.626 31.823 -0.094 0.000 1.000 363 V HN 0.517 nan 8.190 nan 0.000 0.456 364 Y N 4.525 124.827 120.300 0.004 0.000 2.353 364 Y HA 0.577 5.157 4.550 0.050 0.000 0.340 364 Y C -0.153 175.734 175.900 -0.021 0.000 0.972 364 Y CA -0.758 57.378 58.100 0.060 0.000 1.157 364 Y CB 1.522 40.124 38.460 0.237 0.000 1.157 364 Y HN 0.421 nan 8.280 nan 0.000 0.495 365 V N 5.752 125.808 119.914 0.237 0.000 2.394 365 V HA 0.436 4.586 4.120 0.050 0.000 0.282 365 V C -0.367 175.847 176.094 0.201 0.000 1.031 365 V CA -0.231 62.138 62.300 0.115 0.000 0.881 365 V CB 1.335 33.187 31.823 0.050 0.000 0.982 365 V HN 0.756 nan 8.190 nan 0.000 0.451 366 S N 2.912 118.654 115.700 0.071 0.000 2.556 366 S HA 0.394 4.894 4.470 0.050 0.000 0.271 366 S C -0.133 174.456 174.600 -0.019 0.000 1.135 366 S CA -0.395 57.840 58.200 0.059 0.000 0.858 366 S CB 1.865 65.064 63.200 -0.001 0.000 1.114 366 S HN 0.693 nan 8.310 nan 0.000 0.468 367 C N 2.902 122.204 119.300 0.003 0.000 3.243 367 C HA 0.512 5.002 4.460 0.050 0.000 0.286 367 C C 0.426 175.392 174.990 -0.039 0.000 1.373 367 C CA -0.427 58.599 59.018 0.013 0.000 1.749 367 C CB -1.340 26.393 27.740 -0.011 0.000 2.313 367 C HN 0.748 nan 8.230 nan 0.000 0.644 368 N N 1.092 119.769 118.700 -0.038 0.000 2.762 368 N HA 0.176 4.946 4.740 0.050 0.000 0.252 368 N C -1.934 173.567 175.510 -0.014 0.000 1.269 368 N CA -1.182 51.848 53.050 -0.033 0.000 0.799 368 N CB 1.493 39.962 38.487 -0.030 0.000 1.173 368 N HN 0.085 nan 8.380 nan 0.000 0.516 369 P HA -0.148 nan 4.420 nan 0.000 0.218 369 P C 0.577 177.908 177.300 0.052 0.000 1.146 369 P CA 1.306 64.383 63.100 -0.038 0.000 0.813 369 P CB 0.688 32.322 31.700 -0.110 0.000 0.778 370 E N -0.145 120.058 120.200 0.006 0.000 2.046 370 E HA -0.106 4.274 4.350 0.050 0.000 0.190 370 E C 2.273 178.874 176.600 0.003 0.000 0.982 370 E CA 1.812 58.211 56.400 -0.003 0.000 0.800 370 E CB -0.967 28.720 29.700 -0.022 0.000 0.756 370 E HN 0.361 nan 8.360 nan 0.000 0.449 371 T N 0.214 114.777 114.554 0.015 0.000 2.720 371 T HA -0.243 4.137 4.350 0.050 0.000 0.268 371 T C 1.854 176.574 174.700 0.032 0.000 1.037 371 T CA 1.117 63.231 62.100 0.025 0.000 1.144 371 T CB -0.601 68.291 68.868 0.039 0.000 0.864 371 T HN 0.170 nan 8.240 nan 0.000 0.444 372 F N 2.973 122.828 119.950 -0.159 0.000 2.063 372 F HA -0.045 4.513 4.527 0.051 0.000 0.298 372 F C 2.643 178.274 175.800 -0.280 0.000 1.109 372 F CA 1.533 59.300 58.000 -0.388 0.000 1.212 372 F CB -1.055 37.680 39.000 -0.442 0.000 0.973 372 F HN 0.304 nan 8.300 nan 0.000 0.480 373 A N 0.697 123.371 122.820 -0.242 0.000 1.898 373 A HA -0.167 4.183 4.320 0.050 0.000 0.216 373 A C 2.436 179.896 177.584 -0.208 0.000 1.181 373 A CA 1.492 53.361 52.037 -0.281 0.000 0.620 373 A CB -0.922 18.041 19.000 -0.062 0.000 0.819 373 A HN 0.510 nan 8.150 nan 0.000 0.442 374 R N -0.123 120.304 120.500 -0.121 0.000 2.094 374 R HA -0.213 4.157 4.340 0.050 0.000 0.239 374 R C 1.285 177.527 176.300 -0.097 0.000 1.137 374 R CA 2.207 58.258 56.100 -0.082 0.000 0.943 374 R CB -0.488 29.786 30.300 -0.043 0.000 0.850 374 R HN 0.436 nan 8.270 nan 0.000 0.433 375 D N 0.139 120.473 120.400 -0.110 0.000 2.178 375 D HA -0.122 4.548 4.640 0.050 0.000 0.202 375 D C 1.904 178.131 176.300 -0.122 0.000 0.974 375 D CA 1.452 55.419 54.000 -0.055 0.000 0.841 375 D CB -0.147 40.728 40.800 0.124 0.000 0.953 375 D HN 0.343 nan 8.370 nan 0.000 0.478 376 V N -1.102 118.616 119.914 -0.326 0.000 2.626 376 V HA -0.064 4.086 4.120 0.050 0.000 0.252 376 V C 1.859 177.878 176.094 -0.125 0.000 1.067 376 V CA 1.083 63.217 62.300 -0.276 0.000 1.081 376 V CB -0.324 31.216 31.823 -0.470 0.000 0.686 376 V HN -0.113 nan 8.190 nan 0.000 0.468 377 K N 0.507 120.835 120.400 -0.119 0.000 2.228 377 K HA 0.223 4.573 4.320 0.050 0.000 0.202 377 K C 2.058 178.640 176.600 -0.030 0.000 1.051 377 K CA 1.485 57.736 56.287 -0.060 0.000 0.960 377 K CB -0.469 31.998 32.500 -0.055 0.000 0.743 377 K HN 0.565 nan 8.250 nan 0.000 0.458 378 M N 0.389 119.973 119.600 -0.028 0.000 2.476 378 M HA -0.014 4.496 4.480 0.050 0.000 0.262 378 M C 0.669 176.986 176.300 0.028 0.000 1.079 378 M CA 0.687 55.985 55.300 -0.003 0.000 1.104 378 M CB -0.154 32.441 32.600 -0.007 0.000 1.409 378 M HN -0.075 nan 8.290 nan 0.000 0.467 379 L N 0.623 121.874 121.223 0.048 0.000 2.375 379 L HA 0.132 4.502 4.340 0.050 0.000 0.271 379 L C -0.084 176.890 176.870 0.173 0.000 1.107 379 L CA -0.386 54.537 54.840 0.138 0.000 0.806 379 L CB 0.713 42.862 42.059 0.149 0.000 1.146 379 L HN -0.079 nan 8.230 nan 0.000 0.447 380 D N 1.912 122.445 120.400 0.222 0.000 2.845 380 D HA 0.239 4.909 4.640 0.050 0.000 0.235 380 D C -1.261 174.968 176.300 -0.118 0.000 1.158 380 D CA 0.573 54.598 54.000 0.041 0.000 0.990 380 D CB -0.364 40.410 40.800 -0.043 0.000 1.094 380 D HN 0.170 nan 8.370 nan 0.000 0.486 381 Y N -0.639 119.653 120.300 -0.012 0.000 2.581 381 Y HA 0.330 4.910 4.550 0.050 0.000 0.337 381 Y C -0.017 175.868 175.900 -0.024 0.000 1.108 381 Y CA -1.252 56.843 58.100 -0.009 0.000 1.033 381 Y CB 1.672 40.136 38.460 0.007 0.000 1.318 381 Y HN -0.198 nan 8.280 nan 0.000 0.459 382 R N 2.676 123.256 120.500 0.134 0.000 2.514 382 R HA 0.612 4.982 4.340 0.050 0.000 0.301 382 R C -1.330 175.010 176.300 0.067 0.000 0.962 382 R CA -0.695 55.437 56.100 0.052 0.000 0.882 382 R CB 0.905 31.206 30.300 0.002 0.000 1.143 382 R HN 0.775 nan 8.270 nan 0.000 0.452 383 I N 4.264 124.850 120.570 0.028 0.000 2.662 383 I HA -0.115 4.085 4.170 0.050 0.000 0.285 383 I C 0.917 177.033 176.117 -0.002 0.000 1.161 383 I CA 0.620 61.949 61.300 0.049 0.000 1.415 383 I CB 0.709 38.764 38.000 0.091 0.000 1.385 383 I HN 0.777 nan 8.210 nan 0.000 0.552 384 D N 5.012 125.433 120.400 0.034 0.000 2.323 384 D HA 0.094 4.764 4.640 0.050 0.000 0.218 384 D C 0.176 176.482 176.300 0.010 0.000 0.973 384 D CA 0.878 54.885 54.000 0.013 0.000 0.890 384 D CB 0.612 41.433 40.800 0.036 0.000 1.011 384 D HN 0.567 nan 8.370 nan 0.000 0.499 385 E N -0.366 119.857 120.200 0.038 0.000 2.390 385 E HA 0.512 4.892 4.350 0.050 0.000 0.277 385 E C -1.344 175.297 176.600 0.067 0.000 0.939 385 E CA -0.784 55.638 56.400 0.038 0.000 0.769 385 E CB 2.968 32.683 29.700 0.025 0.000 1.251 385 E HN 0.060 nan 8.360 nan 0.000 0.450 386 I N 1.402 122.015 120.570 0.072 0.000 2.722 386 I HA 0.415 4.615 4.170 0.050 0.000 0.292 386 I C -1.958 174.170 176.117 0.018 0.000 1.267 386 I CA -0.700 60.639 61.300 0.064 0.000 1.036 386 I CB 1.793 39.895 38.000 0.169 0.000 1.281 386 I HN 0.310 nan 8.210 nan 0.000 0.423 387 V N 5.736 125.625 119.914 -0.041 0.000 2.851 387 V HA 0.811 4.961 4.120 0.050 0.000 0.307 387 V C -0.312 175.723 176.094 -0.098 0.000 1.129 387 V CA -0.551 61.716 62.300 -0.056 0.000 0.932 387 V CB 1.615 33.407 31.823 -0.050 0.000 1.024 387 V HN 0.830 nan 8.190 nan 0.000 0.426 388 A N 3.860 126.618 122.820 -0.104 0.000 2.325 388 A HA 0.970 5.320 4.320 0.050 0.000 0.333 388 A C -1.296 176.229 177.584 -0.099 0.000 1.155 388 A CA -0.494 51.471 52.037 -0.120 0.000 0.814 388 A CB 1.184 20.102 19.000 -0.135 0.000 1.206 388 A HN 0.674 nan 8.150 nan 0.000 0.482 389 L N 1.124 122.288 121.223 -0.098 0.000 2.365 389 L HA 0.403 4.773 4.340 0.050 0.000 0.273 389 L C -0.476 176.329 176.870 -0.108 0.000 1.000 389 L CA -0.193 54.589 54.840 -0.097 0.000 0.819 389 L CB 1.958 43.955 42.059 -0.104 0.000 1.284 389 L HN 0.740 nan 8.230 nan 0.000 0.418 390 D N 2.517 122.857 120.400 -0.099 0.000 2.517 390 D HA 0.088 4.758 4.640 0.050 0.000 0.220 390 D C 0.900 177.087 176.300 -0.189 0.000 1.158 390 D CA -0.012 53.931 54.000 -0.095 0.000 0.992 390 D CB 0.583 41.360 40.800 -0.038 0.000 1.058 390 D HN 0.445 nan 8.370 nan 0.000 0.516 391 M N 2.445 121.826 119.600 -0.365 0.000 2.492 391 M HA 0.168 4.678 4.480 0.050 0.000 0.262 391 M C -0.427 175.386 176.300 -0.811 0.000 1.090 391 M CA 0.956 55.822 55.300 -0.723 0.000 1.110 391 M CB 0.118 32.079 32.600 -1.066 0.000 1.407 391 M HN 0.127 nan 8.290 nan 0.000 0.470 392 F N 0.231 120.197 119.950 0.026 0.000 2.523 392 F HA 0.489 5.045 4.527 0.047 0.000 0.322 392 F C -2.371 173.422 175.800 -0.012 0.000 1.361 392 F CA -3.174 54.864 58.000 0.064 0.000 1.151 392 F CB -0.600 38.483 39.000 0.139 0.000 1.391 392 F HN -0.115 nan 8.300 nan 0.000 0.566 393 P HA -0.037 nan 4.420 nan 0.000 0.266 393 P C 0.229 177.404 177.300 -0.208 0.000 1.186 393 P CA 1.035 63.951 63.100 -0.307 0.000 0.767 393 P CB 0.209 31.405 31.700 -0.840 0.000 0.820 394 H N -2.230 116.908 119.070 0.114 0.000 3.642 394 H HA -0.134 4.447 4.556 0.041 0.000 0.185 394 H C 0.538 175.921 175.328 0.093 0.000 0.992 394 H CA 1.502 57.615 56.048 0.109 0.000 1.216 394 H CB -2.404 27.431 29.762 0.122 0.000 1.055 394 H HN 0.597 nan 8.280 nan 0.000 0.351 395 T N -2.777 111.848 114.554 0.119 0.000 2.907 395 T HA 0.523 4.903 4.350 0.050 0.000 0.290 395 T C -2.191 172.452 174.700 -0.094 0.000 1.066 395 T CA -1.384 60.717 62.100 0.001 0.000 1.012 395 T CB 3.676 72.562 68.868 0.030 0.000 1.184 395 T HN -0.195 nan 8.240 nan 0.000 0.522 396 P HA 0.139 nan 4.420 nan 0.000 0.249 396 P C -0.051 177.165 177.300 -0.141 0.000 1.229 396 P CA 0.218 63.245 63.100 -0.121 0.000 0.788 396 P CB -0.193 31.429 31.700 -0.129 0.000 1.072 397 H N -0.684 118.424 119.070 0.063 0.000 2.505 397 H HA 0.448 5.035 4.556 0.053 0.000 0.351 397 H C 0.104 175.551 175.328 0.197 0.000 1.151 397 H CA -0.536 55.524 56.048 0.019 0.000 1.339 397 H CB 1.862 31.467 29.762 -0.262 0.000 1.483 397 H HN -0.157 nan 8.280 nan 0.000 0.558 398 V N 0.831 120.918 119.914 0.289 0.000 3.160 398 V HA 0.275 4.425 4.120 0.050 0.000 0.310 398 V C -0.946 175.280 176.094 0.220 0.000 1.181 398 V CA -0.770 61.668 62.300 0.229 0.000 1.047 398 V CB 2.891 34.731 31.823 0.028 0.000 1.068 398 V HN 0.881 nan 8.190 nan 0.000 0.441 399 E N 2.446 122.706 120.200 0.100 0.000 2.165 399 E HA 0.579 4.959 4.350 0.050 0.000 0.266 399 E C -1.552 174.996 176.600 -0.086 0.000 0.889 399 E CA -0.433 55.988 56.400 0.036 0.000 0.756 399 E CB 1.498 31.199 29.700 0.001 0.000 1.131 399 E HN 0.633 nan 8.360 nan 0.000 0.411 400 L N 4.249 125.375 121.223 -0.161 0.000 2.307 400 L HA 0.484 4.854 4.340 0.050 0.000 0.282 400 L C -0.795 175.935 176.870 -0.235 0.000 1.051 400 L CA -1.114 53.557 54.840 -0.282 0.000 0.804 400 L CB 1.527 43.247 42.059 -0.566 0.000 1.197 400 L HN 0.389 nan 8.230 nan 0.000 0.431 401 V N 2.607 122.406 119.914 -0.192 0.000 2.326 401 V HA 0.626 4.776 4.120 0.050 0.000 0.281 401 V C 0.136 176.163 176.094 -0.112 0.000 1.015 401 V CA -0.538 61.674 62.300 -0.147 0.000 0.823 401 V CB 1.194 32.935 31.823 -0.136 0.000 1.009 401 V HN 0.824 nan 8.190 nan 0.000 0.436 402 A N 4.307 127.091 122.820 -0.060 0.000 2.318 402 A HA 0.703 5.053 4.320 0.050 0.000 0.324 402 A C -0.240 177.401 177.584 0.095 0.000 1.170 402 A CA -0.771 51.304 52.037 0.063 0.000 0.810 402 A CB 1.091 20.229 19.000 0.230 0.000 1.198 402 A HN 0.748 nan 8.150 nan 0.000 0.484 403 K N 3.417 123.861 120.400 0.073 0.000 2.262 403 K HA 0.546 4.896 4.320 0.050 0.000 0.282 403 K C -1.148 175.511 176.600 0.097 0.000 1.066 403 K CA -0.150 56.177 56.287 0.065 0.000 0.901 403 K CB 0.266 32.791 32.500 0.042 0.000 1.089 403 K HN 0.709 nan 8.250 nan 0.000 0.476 404 L N 4.533 125.819 121.223 0.105 0.000 2.334 404 L HA 0.640 5.010 4.340 0.050 0.000 0.273 404 L C -0.473 176.546 176.870 0.248 0.000 1.013 404 L CA -1.058 53.870 54.840 0.147 0.000 0.816 404 L CB 1.822 43.917 42.059 0.059 0.000 1.278 404 L HN 0.442 nan 8.230 nan 0.000 0.431 405 V N 0.000 120.131 119.914 0.361 0.000 2.409 405 V HA 0.000 4.150 4.120 0.050 0.000 0.244 405 V CA 0.000 62.479 62.300 0.299 0.000 1.235 405 V CB 0.000 31.901 31.823 0.130 0.000 1.184 405 V HN 0.000 nan 8.190 nan 0.000 0.556