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 3ic1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEKVVSLAQ DLIRRPSISP NDEGCQQIIA ERLEKLGFQI EWMPFNDTLN DATA SEQUENCE LWAKHGTSEP VIAFAGHTDV VPTGDENQWS SPPFSAEIID GMLYGRGAAD DATA SEQUENCE MKGSLAAMIV AAEEYVKANP NHKGTIALLI TSDEEATAKD GTIHVVETLM DATA SEQUENCE ARDEKITYCM VGEPSSAKNL GDVVKNGRRG SITGNLYIQG IXXXXXXXHL DATA SEQUENCE AENPIHKAAL FLQELTTYQW DKGNEFFPPT SLQIANIHAG TGSNNVIPAE DATA SEQUENCE LYIQFNLRYC TEVTDEIIKQ KVAEMLEKHN LKYRIEWNLS GKPFLTKPGK DATA SEQUENCE LLDSITSAIE ETIGITPKAE TGGGTSDGRF IALMGAEVVE FGPLNSTIHK DATA SEQUENCE VNECVSVEDL GKCGEIYHKM LVNLLD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 K N 1.828 122.221 120.400 -0.012 0.000 2.074 2 K HA -0.154 4.162 4.320 -0.007 0.000 0.209 2 K C 1.727 178.325 176.600 -0.003 0.000 1.048 2 K CA 2.430 58.715 56.287 -0.005 0.000 0.926 2 K CB -0.066 32.432 32.500 -0.004 0.000 0.713 2 K HN 0.659 nan 8.250 nan 0.000 0.444 3 E N 0.400 120.597 120.200 -0.004 0.000 2.107 3 E HA -0.167 4.179 4.350 -0.007 0.000 0.191 3 E C 1.672 178.270 176.600 -0.002 0.000 0.982 3 E CA 1.057 57.456 56.400 -0.001 0.000 0.809 3 E CB 0.191 29.891 29.700 -0.001 0.000 0.756 3 E HN 0.276 nan 8.360 nan 0.000 0.459 4 K N -0.046 120.350 120.400 -0.006 0.000 2.097 4 K HA -0.095 4.221 4.320 -0.007 0.000 0.205 4 K C 2.099 178.693 176.600 -0.009 0.000 1.050 4 K CA 1.120 57.402 56.287 -0.008 0.000 0.938 4 K CB 0.100 32.593 32.500 -0.012 0.000 0.718 4 K HN 0.012 nan 8.250 nan 0.000 0.442 5 V N 0.702 120.611 119.914 -0.007 0.000 2.307 5 V HA -0.210 3.906 4.120 -0.007 0.000 0.245 5 V C 2.207 178.299 176.094 -0.003 0.000 1.045 5 V CA 1.427 63.723 62.300 -0.006 0.000 1.024 5 V CB -0.278 31.547 31.823 0.003 0.000 0.651 5 V HN 0.067 nan 8.190 nan 0.000 0.449 6 V N -0.522 119.393 119.914 0.001 0.000 2.287 6 V HA -0.273 3.843 4.120 -0.007 0.000 0.248 6 V C 2.659 178.757 176.094 0.007 0.000 1.053 6 V CA 2.438 64.741 62.300 0.005 0.000 1.027 6 V CB -0.706 31.121 31.823 0.007 0.000 0.646 6 V HN 0.565 nan 8.190 nan 0.000 0.447 7 S N -0.400 115.302 115.700 0.005 0.000 2.356 7 S HA -0.176 4.290 4.470 -0.007 0.000 0.223 7 S C 1.918 176.521 174.600 0.004 0.000 1.032 7 S CA 1.831 60.035 58.200 0.006 0.000 1.005 7 S CB -0.366 62.836 63.200 0.004 0.000 0.867 7 S HN 0.410 nan 8.310 nan 0.000 0.449 8 L N 1.883 123.104 121.223 -0.003 0.000 2.046 8 L HA 0.062 4.398 4.340 -0.007 0.000 0.208 8 L C 2.401 179.269 176.870 -0.003 0.000 1.077 8 L CA 2.129 56.964 54.840 -0.008 0.000 0.747 8 L CB -1.329 40.717 42.059 -0.022 0.000 0.896 8 L HN 0.307 nan 8.230 nan 0.000 0.432 9 A N -1.242 121.577 122.820 -0.002 0.000 1.902 9 A HA -0.259 4.057 4.320 -0.007 0.000 0.217 9 A C 2.193 179.788 177.584 0.019 0.000 1.181 9 A CA 1.800 53.840 52.037 0.005 0.000 0.623 9 A CB -0.537 18.466 19.000 0.004 0.000 0.818 9 A HN 0.649 nan 8.150 nan 0.000 0.443 10 Q N -0.421 119.392 119.800 0.022 0.000 2.084 10 Q HA -0.184 4.151 4.340 -0.007 0.000 0.202 10 Q C 1.476 177.495 176.000 0.032 0.000 0.978 10 Q CA 1.468 57.291 55.803 0.033 0.000 0.844 10 Q CB -0.242 28.515 28.738 0.031 0.000 0.898 10 Q HN 0.611 nan 8.270 nan 0.000 0.426 11 D N 0.582 120.995 120.400 0.020 0.000 2.144 11 D HA -0.138 4.497 4.640 -0.007 0.000 0.199 11 D C 1.912 178.222 176.300 0.017 0.000 0.984 11 D CA 0.992 55.002 54.000 0.016 0.000 0.834 11 D CB -0.100 40.705 40.800 0.009 0.000 0.955 11 D HN 0.252 nan 8.370 nan 0.000 0.465 12 L N 0.203 121.438 121.223 0.020 0.000 2.072 12 L HA -0.024 4.312 4.340 -0.007 0.000 0.205 12 L C 2.515 179.413 176.870 0.046 0.000 1.079 12 L CA 0.501 55.355 54.840 0.024 0.000 0.752 12 L CB -0.288 41.781 42.059 0.017 0.000 0.906 12 L HN -0.051 nan 8.230 nan 0.000 0.436 13 I N -0.181 120.428 120.570 0.065 0.000 2.335 13 I HA -0.281 3.885 4.170 -0.007 0.000 0.251 13 I C 2.610 178.825 176.117 0.164 0.000 1.129 13 I CA 1.292 62.662 61.300 0.117 0.000 1.402 13 I CB -0.281 37.779 38.000 0.100 0.000 1.069 13 I HN 0.204 nan 8.210 nan 0.000 0.424 14 R N 0.470 121.026 120.500 0.094 0.000 2.189 14 R HA 0.005 4.341 4.340 -0.007 0.000 0.218 14 R C 0.257 176.541 176.300 -0.026 0.000 1.074 14 R CA 0.300 56.446 56.100 0.076 0.000 0.991 14 R CB 0.007 30.331 30.300 0.041 0.000 0.883 14 R HN 0.187 nan 8.270 nan 0.000 0.457 15 R N 2.198 122.666 120.500 -0.053 0.000 2.248 15 R HA 0.112 4.448 4.340 -0.007 0.000 0.328 15 R C -2.222 173.899 176.300 -0.298 0.000 1.067 15 R CA -2.579 53.435 56.100 -0.143 0.000 0.924 15 R CB -0.041 30.214 30.300 -0.075 0.000 1.013 15 R HN 0.009 nan 8.270 nan 0.000 0.454 16 P HA 0.022 nan 4.420 nan 0.000 0.226 16 P C -0.381 176.661 177.300 -0.430 0.000 1.783 16 P CA -0.155 62.304 63.100 -1.068 0.000 0.980 16 P CB -0.380 30.540 31.700 -1.300 0.000 1.967 17 S N 1.660 117.245 115.700 -0.192 0.000 4.175 17 S HA 0.139 4.604 4.470 -0.007 0.000 0.193 17 S C 0.690 175.293 174.600 0.004 0.000 1.373 17 S CA -0.669 57.494 58.200 -0.061 0.000 0.908 17 S CB -0.902 62.298 63.200 0.000 0.000 1.547 17 S HN 0.078 nan 8.310 nan 0.000 0.440 18 I N 2.713 123.274 120.570 -0.015 0.000 2.618 18 I HA 0.067 4.233 4.170 -0.007 0.000 0.284 18 I C 0.840 176.969 176.117 0.021 0.000 1.146 18 I CA -0.134 61.183 61.300 0.029 0.000 1.425 18 I CB -0.223 37.793 38.000 0.027 0.000 1.383 18 I HN 0.408 nan 8.210 nan 0.000 0.562 19 S N 9.166 124.885 115.700 0.032 0.000 2.558 19 S HA 0.075 4.541 4.470 -0.007 0.000 0.293 19 S C -1.433 173.177 174.600 0.017 0.000 1.292 19 S CA -0.518 57.698 58.200 0.028 0.000 1.063 19 S CB 0.025 63.238 63.200 0.022 0.000 0.831 19 S HN 0.541 nan 8.310 nan 0.000 0.499 20 P HA 0.165 nan 4.420 nan 0.000 0.259 20 P C -0.534 176.778 177.300 0.020 0.000 1.530 20 P CA -0.198 62.917 63.100 0.024 0.000 1.022 20 P CB -0.015 31.696 31.700 0.019 0.000 1.514 21 N N 1.589 120.292 118.700 0.006 0.000 2.415 21 N HA 0.009 4.745 4.740 -0.007 0.000 0.246 21 N C 0.722 176.228 175.510 -0.006 0.000 1.078 21 N CA 0.098 53.142 53.050 -0.011 0.000 0.942 21 N CB 0.595 39.062 38.487 -0.032 0.000 1.140 21 N HN -0.152 nan 8.380 nan 0.000 0.501 22 D N 2.354 122.758 120.400 0.006 0.000 2.218 22 D HA -0.136 4.500 4.640 -0.007 0.000 0.204 22 D C -0.243 176.052 176.300 -0.008 0.000 0.976 22 D CA 0.975 54.988 54.000 0.022 0.000 0.853 22 D CB 0.220 41.047 40.800 0.044 0.000 0.939 22 D HN 0.540 nan 8.370 nan 0.000 0.481 23 E N -1.510 118.667 120.200 -0.038 0.000 2.328 23 E HA -0.246 4.099 4.350 -0.007 0.000 0.233 23 E C 1.047 177.620 176.600 -0.045 0.000 1.219 23 E CA 0.940 57.304 56.400 -0.061 0.000 0.717 23 E CB -1.990 27.651 29.700 -0.098 0.000 1.210 23 E HN 0.547 nan 8.360 nan 0.000 0.381 24 G N -1.590 107.192 108.800 -0.031 0.000 2.184 24 G HA2 -0.471 3.485 3.960 -0.007 0.000 0.264 24 G HA3 -0.471 3.485 3.960 -0.007 0.000 0.264 24 G C 1.329 176.241 174.900 0.020 0.000 0.975 24 G CA 0.537 45.627 45.100 -0.017 0.000 0.642 24 G HN 0.489 nan 8.290 nan 0.000 0.536 25 C N -0.137 119.181 119.300 0.030 0.000 2.413 25 C HA -0.055 4.400 4.460 -0.007 0.000 0.276 25 C C 2.816 177.861 174.990 0.092 0.000 1.236 25 C CA 2.000 61.047 59.018 0.048 0.000 1.735 25 C CB -0.911 26.857 27.740 0.047 0.000 2.031 25 C HN 0.722 nan 8.230 nan 0.000 0.474 26 Q N -0.223 119.671 119.800 0.157 0.000 2.230 26 Q HA -0.203 4.133 4.340 -0.007 0.000 0.202 26 Q C 2.221 178.454 176.000 0.388 0.000 0.963 26 Q CA 1.221 57.189 55.803 0.275 0.000 0.866 26 Q CB -0.202 28.802 28.738 0.444 0.000 0.931 26 Q HN 0.625 nan 8.270 nan 0.000 0.452 27 Q N 1.432 121.407 119.800 0.291 0.000 2.079 27 Q HA -0.149 4.187 4.340 -0.007 0.000 0.200 27 Q C 1.869 177.971 176.000 0.169 0.000 0.974 27 Q CA 1.500 57.462 55.803 0.265 0.000 0.840 27 Q CB -0.291 28.490 28.738 0.073 0.000 0.898 27 Q HN 0.611 nan 8.270 nan 0.000 0.430 28 I N -2.523 118.105 120.570 0.098 0.000 2.493 28 I HA -0.139 4.027 4.170 -0.007 0.000 0.254 28 I C 1.835 177.974 176.117 0.038 0.000 1.160 28 I CA 1.170 62.503 61.300 0.055 0.000 1.445 28 I CB -0.365 37.653 38.000 0.029 0.000 1.086 28 I HN 0.136 nan 8.210 nan 0.000 0.433 29 I N 2.050 122.645 120.570 0.042 0.000 2.233 29 I HA -0.163 4.003 4.170 -0.007 0.000 0.243 29 I C 3.080 179.170 176.117 -0.043 0.000 1.093 29 I CA 1.278 62.567 61.300 -0.019 0.000 1.380 29 I CB -0.509 37.472 38.000 -0.032 0.000 1.067 29 I HN 0.272 nan 8.210 nan 0.000 0.413 30 A N 0.634 123.465 122.820 0.018 0.000 1.883 30 A HA -0.265 4.051 4.320 -0.007 0.000 0.217 30 A C 2.182 179.776 177.584 0.016 0.000 1.186 30 A CA 1.953 53.980 52.037 -0.017 0.000 0.624 30 A CB -0.706 18.365 19.000 0.118 0.000 0.822 30 A HN 0.442 nan 8.150 nan 0.000 0.444 31 E N -0.428 119.812 120.200 0.067 0.000 2.033 31 E HA -0.280 4.066 4.350 -0.007 0.000 0.199 31 E C 2.341 178.954 176.600 0.022 0.000 1.011 31 E CA 1.826 58.260 56.400 0.056 0.000 0.815 31 E CB -0.289 29.445 29.700 0.057 0.000 0.755 31 E HN 0.798 nan 8.360 nan 0.000 0.451 32 R N 0.865 121.361 120.500 -0.005 0.000 2.081 32 R HA -0.114 4.221 4.340 -0.007 0.000 0.235 32 R C 2.378 178.654 176.300 -0.040 0.000 1.131 32 R CA 1.265 57.354 56.100 -0.019 0.000 0.960 32 R CB -0.761 29.520 30.300 -0.032 0.000 0.856 32 R HN 0.151 nan 8.270 nan 0.000 0.436 33 L N 1.063 122.207 121.223 -0.131 0.000 2.046 33 L HA -0.118 4.217 4.340 -0.007 0.000 0.208 33 L C 2.734 179.630 176.870 0.043 0.000 1.077 33 L CA 1.670 56.360 54.840 -0.251 0.000 0.747 33 L CB -0.463 41.227 42.059 -0.615 0.000 0.896 33 L HN 0.324 nan 8.230 nan 0.000 0.432 34 E N 0.512 120.736 120.200 0.040 0.000 2.153 34 E HA -0.237 4.109 4.350 -0.007 0.000 0.194 34 E C 2.067 178.734 176.600 0.111 0.000 0.988 34 E CA 1.183 57.642 56.400 0.098 0.000 0.811 34 E CB 0.162 29.903 29.700 0.068 0.000 0.746 34 E HN 0.336 nan 8.360 nan 0.000 0.466 35 K N -0.244 120.209 120.400 0.088 0.000 2.211 35 K HA -0.030 4.286 4.320 -0.007 0.000 0.203 35 K C 0.746 177.415 176.600 0.114 0.000 1.050 35 K CA 0.439 56.775 56.287 0.082 0.000 0.945 35 K CB 0.051 32.586 32.500 0.058 0.000 0.732 35 K HN 0.141 nan 8.250 nan 0.000 0.451 36 L N -1.109 120.220 121.223 0.176 0.000 2.642 36 L HA 0.203 4.539 4.340 -0.007 0.000 0.229 36 L C 1.569 178.604 176.870 0.273 0.000 1.179 36 L CA -0.373 54.613 54.840 0.243 0.000 0.834 36 L CB 0.062 42.325 42.059 0.340 0.000 1.515 36 L HN 0.042 nan 8.230 nan 0.000 0.512 37 G N -0.573 108.389 108.800 0.270 0.000 3.234 37 G HA2 0.105 4.061 3.960 -0.007 0.000 0.221 37 G HA3 0.105 4.061 3.960 -0.007 0.000 0.221 37 G C 0.090 175.003 174.900 0.020 0.000 1.229 37 G CA -0.290 44.871 45.100 0.103 0.000 0.909 37 G HN 0.179 nan 8.290 nan 0.000 0.510 38 F N 0.881 120.870 119.950 0.065 0.000 2.495 38 F HA 0.197 4.719 4.527 -0.007 0.000 0.365 38 F C 0.851 176.608 175.800 -0.071 0.000 1.090 38 F CA -0.507 57.490 58.000 -0.004 0.000 1.235 38 F CB 0.978 39.968 39.000 -0.018 0.000 1.119 38 F HN -0.013 nan 8.300 nan 0.000 0.562 39 Q N 4.238 124.056 119.800 0.029 0.000 2.293 39 Q HA 0.218 4.553 4.340 -0.007 0.000 0.263 39 Q C -0.267 175.699 176.000 -0.056 0.000 1.002 39 Q CA -0.056 55.732 55.803 -0.025 0.000 0.910 39 Q CB 0.959 29.654 28.738 -0.071 0.000 1.185 39 Q HN 0.346 nan 8.270 nan 0.000 0.401 40 I N 2.034 122.559 120.570 -0.076 0.000 2.331 40 I HA 0.261 4.427 4.170 -0.007 0.000 0.292 40 I C 0.397 176.387 176.117 -0.212 0.000 0.998 40 I CA -0.222 60.950 61.300 -0.213 0.000 1.267 40 I CB 1.071 38.939 38.000 -0.220 0.000 1.386 40 I HN 0.575 nan 8.210 nan 0.000 0.476 41 E N 6.170 126.211 120.200 -0.265 0.000 2.265 41 E HA 0.289 4.634 4.350 -0.007 0.000 0.262 41 E C -1.652 174.867 176.600 -0.134 0.000 0.889 41 E CA -0.587 55.760 56.400 -0.089 0.000 0.789 41 E CB 1.216 30.983 29.700 0.112 0.000 1.221 41 E HN 0.411 nan 8.360 nan 0.000 0.414 42 W N 4.789 126.171 121.300 0.137 0.000 2.261 42 W HA 0.309 4.965 4.660 -0.006 0.000 0.323 42 W C 0.574 177.188 176.519 0.158 0.000 1.243 42 W CA -0.422 57.004 57.345 0.135 0.000 1.210 42 W CB 0.845 30.365 29.460 0.099 0.000 1.149 42 W HN 0.378 nan 8.180 nan 0.000 0.562 43 M N 5.483 125.341 119.600 0.430 0.000 2.952 43 M HA 0.162 4.637 4.480 -0.007 0.000 0.259 43 M C -2.404 174.122 176.300 0.377 0.000 1.306 43 M CA -1.537 53.992 55.300 0.382 0.000 0.626 43 M CB 0.498 33.285 32.600 0.312 0.000 1.423 43 M HN -0.042 nan 8.290 nan 0.000 0.459 44 P HA 0.150 nan 4.420 nan 0.000 0.269 44 P C -1.092 176.272 177.300 0.106 0.000 1.209 44 P CA 0.240 63.444 63.100 0.173 0.000 0.776 44 P CB 0.805 32.562 31.700 0.096 0.000 0.876 45 F N 2.879 122.699 119.950 -0.218 0.000 2.588 45 F HA 0.260 4.784 4.527 -0.004 0.000 0.318 45 F C 0.605 176.301 175.800 -0.173 0.000 1.155 45 F CA -0.047 57.753 58.000 -0.333 0.000 0.967 45 F CB 1.037 39.567 39.000 -0.783 0.000 1.236 45 F HN 0.356 nan 8.300 nan 0.000 0.455 46 N N 2.106 120.391 118.700 -0.692 0.000 1.347 46 N HA -0.313 4.423 4.740 -0.007 0.000 0.141 46 N C 0.239 175.622 175.510 -0.211 0.000 0.677 46 N CA 1.916 54.695 53.050 -0.451 0.000 1.016 46 N CB -0.677 37.572 38.487 -0.398 0.000 1.268 46 N HN 0.733 nan 8.380 nan 0.000 0.487 47 D N 1.054 121.376 120.400 -0.129 0.000 2.340 47 D HA 0.133 4.768 4.640 -0.007 0.000 0.217 47 D C -0.147 176.132 176.300 -0.035 0.000 1.081 47 D CA 0.554 54.509 54.000 -0.075 0.000 0.842 47 D CB 0.097 40.863 40.800 -0.057 0.000 0.934 47 D HN 0.280 nan 8.370 nan 0.000 0.511 48 T N 1.182 115.725 114.554 -0.018 0.000 2.829 48 T HA 0.392 4.738 4.350 -0.007 0.000 0.280 48 T C -0.460 174.278 174.700 0.064 0.000 0.999 48 T CA -0.612 61.508 62.100 0.034 0.000 0.983 48 T CB 2.359 71.262 68.868 0.058 0.000 0.968 48 T HN -0.122 nan 8.240 nan 0.000 0.446 49 L N 4.282 125.564 121.223 0.097 0.000 2.276 49 L HA 0.489 4.824 4.340 -0.007 0.000 0.286 49 L C -0.478 176.540 176.870 0.247 0.000 1.024 49 L CA -0.405 54.529 54.840 0.157 0.000 0.826 49 L CB 0.348 42.476 42.059 0.116 0.000 1.211 49 L HN 0.478 nan 8.230 nan 0.000 0.422 50 N N 4.345 123.225 118.700 0.300 0.000 2.489 50 N HA 0.568 5.304 4.740 -0.007 0.000 0.284 50 N C -1.403 174.317 175.510 0.350 0.000 1.158 50 N CA -0.479 52.751 53.050 0.300 0.000 0.965 50 N CB 2.285 40.944 38.487 0.287 0.000 1.195 50 N HN 0.470 nan 8.380 nan 0.000 0.506 51 L N 1.369 122.725 121.223 0.221 0.000 2.482 51 L HA 0.413 4.749 4.340 -0.007 0.000 0.269 51 L C -1.797 175.150 176.870 0.128 0.000 0.967 51 L CA -0.626 54.232 54.840 0.030 0.000 0.851 51 L CB 1.312 43.309 42.059 -0.103 0.000 1.242 51 L HN 0.594 nan 8.230 nan 0.000 0.404 52 W N 7.243 128.459 121.300 -0.139 0.000 2.362 52 W HA 0.812 5.467 4.660 -0.008 0.000 0.316 52 W C -1.478 174.981 176.519 -0.100 0.000 1.024 52 W CA -0.778 56.522 57.345 -0.076 0.000 1.270 52 W CB 1.877 31.316 29.460 -0.036 0.000 1.273 52 W HN 0.839 nan 8.180 nan 0.000 0.424 53 A N 6.365 128.909 122.820 -0.461 0.000 2.371 53 A HA 0.741 5.056 4.320 -0.007 0.000 0.311 53 A C -1.311 176.019 177.584 -0.424 0.000 1.068 53 A CA -0.775 51.042 52.037 -0.366 0.000 0.744 53 A CB 1.614 20.479 19.000 -0.224 0.000 1.239 53 A HN 0.621 nan 8.150 nan 0.000 0.435 54 K N 1.548 121.800 120.400 -0.246 0.000 2.508 54 K HA 0.661 4.976 4.320 -0.007 0.000 0.260 54 K C -1.440 175.041 176.600 -0.199 0.000 0.949 54 K CA -0.875 55.283 56.287 -0.216 0.000 0.834 54 K CB 1.938 34.175 32.500 -0.438 0.000 1.365 54 K HN 0.640 nan 8.250 nan 0.000 0.437 55 H N 0.292 119.094 119.070 -0.446 0.000 2.658 55 H HA 0.537 5.088 4.556 -0.007 0.000 0.337 55 H C -0.364 174.883 175.328 -0.135 0.000 1.009 55 H CA 0.815 56.550 56.048 -0.521 0.000 1.231 55 H CB 1.421 30.534 29.762 -1.081 0.000 1.508 55 H HN 1.062 nan 8.280 nan 0.000 0.517 56 G N 2.691 111.382 108.800 -0.182 0.000 2.479 56 G HA2 -0.147 3.808 3.960 -0.007 0.000 0.686 56 G HA3 -0.147 3.808 3.960 -0.007 0.000 0.686 56 G C 0.291 175.132 174.900 -0.097 0.000 1.295 56 G CA 0.094 45.135 45.100 -0.097 0.000 0.922 56 G HN 0.746 nan 8.290 nan 0.000 0.582 57 T N -2.836 111.673 114.554 -0.075 0.000 3.057 57 T HA 0.480 4.826 4.350 -0.007 0.000 0.254 57 T C 1.558 176.248 174.700 -0.017 0.000 0.965 57 T CA 1.332 63.405 62.100 -0.045 0.000 0.978 57 T CB -0.297 68.537 68.868 -0.056 0.000 1.169 57 T HN 2.096 nan 8.240 nan 0.000 0.489 58 S N 1.482 117.172 115.700 -0.017 0.000 2.584 58 S HA 0.344 4.809 4.470 -0.007 0.000 0.270 58 S C -0.070 174.536 174.600 0.010 0.000 1.346 58 S CA -0.693 57.505 58.200 -0.004 0.000 1.018 58 S CB 0.799 63.996 63.200 -0.004 0.000 0.899 58 S HN 0.473 nan 8.310 nan 0.000 0.542 59 E N 1.938 122.138 120.200 -0.001 0.000 2.392 59 E HA 0.265 4.611 4.350 -0.007 0.000 0.256 59 E C -2.056 174.546 176.600 0.003 0.000 1.145 59 E CA -1.791 54.602 56.400 -0.012 0.000 0.929 59 E CB 0.164 29.843 29.700 -0.035 0.000 0.998 59 E HN 0.549 nan 8.360 nan 0.000 0.442 60 P HA -0.011 nan 4.420 nan 0.000 0.268 60 P C -0.815 176.471 177.300 -0.024 0.000 1.205 60 P CA 0.029 63.099 63.100 -0.051 0.000 0.771 60 P CB 0.571 32.268 31.700 -0.005 0.000 0.858 61 V N 5.115 124.994 119.914 -0.058 0.000 2.406 61 V HA 0.235 4.350 4.120 -0.007 0.000 0.272 61 V C 0.727 176.806 176.094 -0.024 0.000 1.043 61 V CA -0.276 62.020 62.300 -0.006 0.000 0.915 61 V CB 0.517 32.372 31.823 0.053 0.000 0.988 61 V HN 0.369 nan 8.190 nan 0.000 0.466 62 I N 4.796 125.347 120.570 -0.032 0.000 2.371 62 I HA 0.554 4.719 4.170 -0.007 0.000 0.282 62 I C 0.508 176.518 176.117 -0.179 0.000 1.031 62 I CA -0.240 61.004 61.300 -0.095 0.000 1.180 62 I CB 1.346 39.243 38.000 -0.172 0.000 1.336 62 I HN 0.651 nan 8.210 nan 0.000 0.467 63 A N 6.858 129.622 122.820 -0.093 0.000 2.276 63 A HA 0.664 4.979 4.320 -0.007 0.000 0.300 63 A C -0.698 176.803 177.584 -0.138 0.000 1.235 63 A CA -0.236 51.796 52.037 -0.009 0.000 0.867 63 A CB 0.056 19.180 19.000 0.205 0.000 1.137 63 A HN 0.488 nan 8.150 nan 0.000 0.527 64 F N 1.691 121.662 119.950 0.035 0.000 2.410 64 F HA 0.527 5.049 4.527 -0.008 0.000 0.348 64 F C 0.819 176.630 175.800 0.018 0.000 1.106 64 F CA 0.135 58.122 58.000 -0.022 0.000 1.163 64 F CB 1.512 40.448 39.000 -0.106 0.000 1.129 64 F HN 0.666 nan 8.300 nan 0.000 0.516 65 A N 2.156 125.101 122.820 0.208 0.000 2.371 65 A HA 0.937 5.252 4.320 -0.007 0.000 0.311 65 A C -0.216 177.436 177.584 0.114 0.000 1.068 65 A CA -0.038 52.093 52.037 0.157 0.000 0.744 65 A CB 1.413 20.497 19.000 0.141 0.000 1.239 65 A HN 1.015 nan 8.150 nan 0.000 0.435 66 G N 0.364 109.231 108.800 0.111 0.000 2.489 66 G HA2 0.628 4.584 3.960 -0.007 0.000 0.305 66 G HA3 0.628 4.584 3.960 -0.007 0.000 0.305 66 G C -1.400 173.577 174.900 0.128 0.000 1.311 66 G CA -0.144 44.998 45.100 0.071 0.000 0.813 66 G HN 1.779 nan 8.290 nan 0.000 0.480 67 H N -2.968 116.152 119.070 0.085 0.000 2.821 67 H HA 0.709 5.261 4.556 -0.007 0.000 0.373 67 H C 0.615 175.990 175.328 0.079 0.000 1.165 67 H CA -0.127 55.977 56.048 0.094 0.000 1.154 67 H CB 1.902 31.729 29.762 0.108 0.000 1.765 67 H HN 0.579 nan 8.280 nan 0.000 0.549 68 T N -1.923 112.738 114.554 0.180 0.000 3.060 68 T HA 0.031 4.377 4.350 -0.007 0.000 0.249 68 T C 0.314 175.119 174.700 0.175 0.000 1.079 68 T CA -0.011 62.159 62.100 0.118 0.000 1.013 68 T CB -0.354 68.574 68.868 0.099 0.000 0.975 68 T HN 0.768 nan 8.240 nan 0.000 0.518 69 D N 2.246 122.814 120.400 0.279 0.000 2.329 69 D HA 0.397 5.032 4.640 -0.007 0.000 0.246 69 D C 0.142 176.596 176.300 0.258 0.000 1.111 69 D CA -0.609 53.516 54.000 0.209 0.000 0.941 69 D CB 1.949 42.828 40.800 0.131 0.000 1.169 69 D HN 0.314 nan 8.370 nan 0.000 0.441 70 V N -2.327 117.682 119.914 0.159 0.000 3.007 70 V HA 0.592 4.707 4.120 -0.007 0.000 0.311 70 V C 0.362 176.494 176.094 0.064 0.000 1.120 70 V CA -1.146 61.241 62.300 0.146 0.000 0.980 70 V CB 1.095 33.030 31.823 0.187 0.000 1.033 70 V HN 0.636 nan 8.190 nan 0.000 0.429 71 V N -0.622 119.275 119.914 -0.029 0.000 3.133 71 V HA 0.610 4.725 4.120 -0.007 0.000 0.305 71 V C -2.148 173.963 176.094 0.027 0.000 1.084 71 V CA -1.602 60.651 62.300 -0.078 0.000 1.089 71 V CB 0.045 31.684 31.823 -0.306 0.000 1.073 71 V HN 0.882 nan 8.190 nan 0.000 0.477 72 P HA 0.146 nan 4.420 nan 0.000 0.269 72 P C 0.990 178.359 177.300 0.115 0.000 1.217 72 P CA 0.528 63.682 63.100 0.090 0.000 0.783 72 P CB 0.309 32.051 31.700 0.070 0.000 0.898 73 T N -1.507 113.120 114.554 0.121 0.000 3.014 73 T HA 0.272 4.618 4.350 -0.007 0.000 0.263 73 T C 1.025 175.901 174.700 0.293 0.000 1.078 73 T CA 0.602 62.782 62.100 0.134 0.000 1.135 73 T CB -1.033 67.739 68.868 -0.159 0.000 0.895 73 T HN 0.771 nan 8.240 nan 0.000 0.480 74 G N 1.373 110.283 108.800 0.184 0.000 2.632 74 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.224 74 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.224 74 G C -0.931 174.075 174.900 0.177 0.000 1.341 74 G CA -0.242 44.962 45.100 0.173 0.000 0.880 74 G HN 0.636 nan 8.290 nan 0.000 0.566 75 D N 1.038 121.534 120.400 0.160 0.000 2.371 75 D HA 0.346 4.982 4.640 -0.007 0.000 0.256 75 D C 1.740 178.165 176.300 0.209 0.000 1.193 75 D CA 0.120 54.201 54.000 0.136 0.000 0.881 75 D CB 0.486 41.344 40.800 0.095 0.000 1.143 75 D HN 0.413 nan 8.370 nan 0.000 0.473 76 E N 2.863 123.145 120.200 0.136 0.000 2.515 76 E HA -0.131 4.215 4.350 -0.007 0.000 0.201 76 E C 0.797 177.496 176.600 0.164 0.000 1.071 76 E CA 0.138 56.608 56.400 0.118 0.000 0.880 76 E CB 0.080 29.762 29.700 -0.030 0.000 0.828 76 E HN 0.461 nan 8.360 nan 0.000 0.540 77 N N 1.337 120.119 118.700 0.137 0.000 2.244 77 N HA -0.126 4.609 4.740 -0.007 0.000 0.183 77 N C 1.442 177.018 175.510 0.111 0.000 1.016 77 N CA 0.952 54.062 53.050 0.100 0.000 0.866 77 N CB 0.019 38.545 38.487 0.065 0.000 0.980 77 N HN 0.322 nan 8.380 nan 0.000 0.430 78 Q N -1.142 118.743 119.800 0.140 0.000 2.425 78 Q HA 0.029 4.365 4.340 -0.007 0.000 0.204 78 Q C -0.358 175.643 176.000 0.002 0.000 0.933 78 Q CA 0.109 55.937 55.803 0.042 0.000 0.939 78 Q CB 0.169 28.894 28.738 -0.021 0.000 1.044 78 Q HN 0.281 nan 8.270 nan 0.000 0.513 79 W N 0.564 121.842 121.300 -0.038 0.000 2.272 79 W HA 0.108 4.763 4.660 -0.007 0.000 0.318 79 W C 1.152 177.630 176.519 -0.068 0.000 1.255 79 W CA -0.267 57.047 57.345 -0.051 0.000 1.200 79 W CB 0.854 30.274 29.460 -0.066 0.000 1.170 79 W HN -0.022 nan 8.180 nan 0.000 0.549 80 S N 0.167 115.912 115.700 0.075 0.000 2.593 80 S HA 0.219 4.684 4.470 -0.007 0.000 0.217 80 S C 0.329 174.897 174.600 -0.054 0.000 0.966 80 S CA -0.214 57.972 58.200 -0.023 0.000 0.914 80 S CB 0.129 63.265 63.200 -0.107 0.000 0.776 80 S HN 0.284 nan 8.310 nan 0.000 0.523 81 S N 1.991 117.718 115.700 0.045 0.000 2.592 81 S HA 0.521 4.986 4.470 -0.007 0.000 0.275 81 S C -3.150 171.502 174.600 0.087 0.000 1.169 81 S CA -1.172 57.039 58.200 0.018 0.000 0.958 81 S CB 1.117 64.271 63.200 -0.076 0.000 1.095 81 S HN 0.007 nan 8.310 nan 0.000 0.471 82 P HA 0.111 nan 4.420 nan 0.000 0.264 82 P C -1.941 175.133 177.300 -0.377 0.000 1.183 82 P CA -0.905 62.106 63.100 -0.149 0.000 0.763 82 P CB 0.124 31.771 31.700 -0.088 0.000 0.807 83 P HA -0.103 nan 4.420 nan 0.000 0.223 83 P C 0.252 176.867 177.300 -1.141 0.000 1.144 83 P CA 1.548 63.688 63.100 -1.600 0.000 0.783 83 P CB -0.089 30.189 31.700 -2.372 0.000 0.771 84 F N -0.729 119.053 119.950 -0.281 0.000 2.683 84 F HA 0.183 4.706 4.527 -0.007 0.000 0.306 84 F C 2.063 177.813 175.800 -0.083 0.000 1.102 84 F CA -0.036 57.873 58.000 -0.152 0.000 1.244 84 F CB -0.645 38.274 39.000 -0.134 0.000 1.029 84 F HN -0.093 nan 8.300 nan 0.000 0.545 85 S N 0.531 116.247 115.700 0.027 0.000 2.470 85 S HA 0.281 4.747 4.470 -0.007 0.000 0.225 85 S C 1.634 176.269 174.600 0.057 0.000 1.006 85 S CA 0.430 58.655 58.200 0.041 0.000 0.934 85 S CB -0.259 62.950 63.200 0.015 0.000 0.778 85 S HN 0.482 nan 8.310 nan 0.000 0.517 86 A N 0.531 123.393 122.820 0.069 0.000 2.791 86 A HA -0.131 4.184 4.320 -0.007 0.000 0.292 86 A C 0.046 177.687 177.584 0.095 0.000 1.487 86 A CA 0.870 52.958 52.037 0.086 0.000 0.760 86 A CB -2.192 16.851 19.000 0.072 0.000 1.031 86 A HN 0.600 nan 8.150 nan 0.000 0.503 87 E N -0.500 119.771 120.200 0.119 0.000 2.331 87 E HA 0.503 4.848 4.350 -0.007 0.000 0.272 87 E C 0.276 176.981 176.600 0.176 0.000 1.036 87 E CA -0.294 56.175 56.400 0.116 0.000 0.864 87 E CB 0.777 30.528 29.700 0.084 0.000 1.035 87 E HN 0.593 nan 8.360 nan 0.000 0.408 88 I N 3.507 124.155 120.570 0.130 0.000 2.331 88 I HA 0.327 4.493 4.170 -0.007 0.000 0.292 88 I C 0.165 176.369 176.117 0.145 0.000 0.998 88 I CA -0.306 61.077 61.300 0.139 0.000 1.267 88 I CB 0.629 38.677 38.000 0.080 0.000 1.386 88 I HN 0.209 nan 8.210 nan 0.000 0.476 89 I N 5.501 126.200 120.570 0.215 0.000 2.500 89 I HA 0.157 4.323 4.170 -0.007 0.000 0.286 89 I C -0.512 175.709 176.117 0.174 0.000 1.063 89 I CA -0.386 61.016 61.300 0.170 0.000 1.062 89 I CB 1.704 39.780 38.000 0.127 0.000 1.223 89 I HN 0.626 nan 8.210 nan 0.000 0.435 90 D N 5.351 125.810 120.400 0.098 0.000 2.689 90 D HA -0.193 4.443 4.640 -0.007 0.000 0.237 90 D C 1.110 177.450 176.300 0.067 0.000 1.148 90 D CA 1.731 55.775 54.000 0.074 0.000 0.656 90 D CB -0.573 40.271 40.800 0.072 0.000 1.050 90 D HN 1.123 nan 8.370 nan 0.000 0.426 91 G N -1.063 107.771 108.800 0.056 0.000 2.184 91 G HA2 -0.300 3.655 3.960 -0.007 0.000 0.264 91 G HA3 -0.300 3.655 3.960 -0.007 0.000 0.264 91 G C 0.305 175.213 174.900 0.014 0.000 0.975 91 G CA 0.689 45.807 45.100 0.032 0.000 0.642 91 G HN 0.432 nan 8.290 nan 0.000 0.536 92 M N 0.083 119.702 119.600 0.031 0.000 2.268 92 M HA 0.594 5.070 4.480 -0.007 0.000 0.344 92 M C -0.118 176.139 176.300 -0.071 0.000 1.106 92 M CA -1.366 53.877 55.300 -0.095 0.000 1.010 92 M CB 1.416 33.864 32.600 -0.254 0.000 1.649 92 M HN 0.128 nan 8.290 nan 0.000 0.443 93 L N 4.685 125.837 121.223 -0.119 0.000 2.278 93 L HA 0.352 4.688 4.340 -0.007 0.000 0.287 93 L C -1.504 175.284 176.870 -0.137 0.000 1.072 93 L CA 0.143 54.960 54.840 -0.039 0.000 0.819 93 L CB -0.044 42.005 42.059 -0.016 0.000 1.176 93 L HN 0.437 nan 8.230 nan 0.000 0.435 94 Y N 3.939 124.280 120.300 0.069 0.000 2.342 94 Y HA 0.764 5.309 4.550 -0.008 0.000 0.334 94 Y C 0.891 176.862 175.900 0.118 0.000 1.067 94 Y CA 0.215 58.384 58.100 0.115 0.000 1.128 94 Y CB 1.998 40.537 38.460 0.131 0.000 1.200 94 Y HN 0.790 nan 8.280 nan 0.000 0.464 95 G N 1.828 110.822 108.800 0.323 0.000 2.358 95 G HA2 0.262 4.217 3.960 -0.007 0.000 0.303 95 G HA3 0.262 4.217 3.960 -0.007 0.000 0.303 95 G C -2.042 172.955 174.900 0.162 0.000 1.537 95 G CA -1.456 43.727 45.100 0.139 0.000 0.928 95 G HN 0.511 nan 8.290 nan 0.000 0.656 96 R N 0.409 120.843 120.500 -0.111 0.000 2.404 96 R HA 0.505 4.840 4.340 -0.007 0.000 0.315 96 R C 1.457 177.830 176.300 0.121 0.000 1.032 96 R CA 1.640 57.761 56.100 0.034 0.000 0.992 96 R CB 0.030 30.202 30.300 -0.213 0.000 0.959 96 R HN 2.404 nan 8.270 nan 0.000 0.428 97 G N 2.474 111.366 108.800 0.153 0.000 2.176 97 G HA2 -0.320 3.635 3.960 -0.007 0.000 0.232 97 G HA3 -0.320 3.635 3.960 -0.007 0.000 0.232 97 G C 0.920 175.872 174.900 0.086 0.000 0.986 97 G CA 0.404 45.582 45.100 0.130 0.000 0.643 97 G HN 0.855 nan 8.290 nan 0.000 0.522 98 A N 0.451 123.322 122.820 0.085 0.000 1.873 98 A HA 0.299 4.614 4.320 -0.007 0.000 0.218 98 A C 2.790 180.386 177.584 0.020 0.000 1.193 98 A CA 3.322 55.385 52.037 0.043 0.000 0.629 98 A CB -0.908 18.108 19.000 0.028 0.000 0.826 98 A HN 1.793 nan 8.150 nan 0.000 0.447 99 A N -1.745 121.094 122.820 0.032 0.000 1.903 99 A HA 0.165 4.481 4.320 -0.007 0.000 0.213 99 A C 0.898 178.502 177.584 0.034 0.000 1.185 99 A CA 1.408 53.454 52.037 0.016 0.000 0.628 99 A CB -0.004 19.007 19.000 0.018 0.000 0.830 99 A HN 0.401 nan 8.150 nan 0.000 0.446 100 D N -0.238 120.214 120.400 0.086 0.000 2.378 100 D HA 0.452 5.088 4.640 -0.007 0.000 0.265 100 D C -0.131 176.247 176.300 0.131 0.000 1.229 100 D CA -0.253 53.825 54.000 0.131 0.000 0.914 100 D CB 0.380 41.328 40.800 0.247 0.000 1.140 100 D HN 0.359 nan 8.370 nan 0.000 0.516 101 M N 0.628 120.201 119.600 -0.044 0.000 3.262 101 M HA 0.345 4.821 4.480 -0.007 0.000 0.450 101 M C 0.378 176.612 176.300 -0.110 0.000 1.524 101 M CA -0.619 54.621 55.300 -0.100 0.000 0.770 101 M CB 0.835 33.323 32.600 -0.187 0.000 1.459 101 M HN -0.181 nan 8.290 nan 0.000 0.517 102 K N 1.318 121.686 120.400 -0.054 0.000 2.147 102 K HA 0.016 4.332 4.320 -0.007 0.000 0.205 102 K C 2.013 178.595 176.600 -0.031 0.000 1.049 102 K CA 1.804 58.069 56.287 -0.038 0.000 0.936 102 K CB -0.210 32.295 32.500 0.009 0.000 0.722 102 K HN 0.673 nan 8.250 nan 0.000 0.446 103 G N 1.439 110.229 108.800 -0.018 0.000 2.459 103 G HA2 -0.303 3.652 3.960 -0.007 0.000 0.217 103 G HA3 -0.303 3.652 3.960 -0.007 0.000 0.217 103 G C 1.606 176.499 174.900 -0.011 0.000 1.183 103 G CA 1.334 46.427 45.100 -0.012 0.000 0.776 103 G HN 0.421 nan 8.290 nan 0.000 0.552 104 S N 0.197 115.887 115.700 -0.017 0.000 2.461 104 S HA 0.059 4.524 4.470 -0.007 0.000 0.228 104 S C 2.184 176.730 174.600 -0.089 0.000 1.005 104 S CA 0.925 59.136 58.200 0.019 0.000 0.942 104 S CB -0.176 63.048 63.200 0.041 0.000 0.776 104 S HN 0.160 nan 8.310 nan 0.000 0.514 105 L N 2.347 123.502 121.223 -0.114 0.000 2.046 105 L HA 0.131 4.467 4.340 -0.007 0.000 0.208 105 L C 2.662 179.442 176.870 -0.151 0.000 1.077 105 L CA 1.691 56.440 54.840 -0.151 0.000 0.747 105 L CB -1.332 40.656 42.059 -0.118 0.000 0.896 105 L HN 0.338 nan 8.230 nan 0.000 0.432 106 A N -0.683 122.082 122.820 -0.092 0.000 1.902 106 A HA -0.103 4.213 4.320 -0.007 0.000 0.217 106 A C 2.449 179.984 177.584 -0.082 0.000 1.181 106 A CA 1.841 53.833 52.037 -0.075 0.000 0.623 106 A CB -1.163 17.815 19.000 -0.038 0.000 0.818 106 A HN 0.549 nan 8.150 nan 0.000 0.443 107 A N -0.436 122.362 122.820 -0.038 0.000 1.877 107 A HA -0.152 4.164 4.320 -0.007 0.000 0.216 107 A C 2.282 179.813 177.584 -0.087 0.000 1.186 107 A CA 1.912 53.973 52.037 0.040 0.000 0.620 107 A CB -0.570 18.567 19.000 0.228 0.000 0.822 107 A HN 0.542 nan 8.150 nan 0.000 0.443 108 M N -0.808 118.533 119.600 -0.432 0.000 2.132 108 M HA -0.081 4.395 4.480 -0.007 0.000 0.263 108 M C 2.115 178.016 176.300 -0.665 0.000 1.065 108 M CA 1.409 56.116 55.300 -0.989 0.000 1.122 108 M CB -0.569 31.253 32.600 -1.296 0.000 1.365 108 M HN 0.395 nan 8.290 nan 0.000 0.411 109 I N -0.297 120.046 120.570 -0.379 0.000 2.099 109 I HA -0.281 3.885 4.170 -0.007 0.000 0.239 109 I C 2.336 178.359 176.117 -0.157 0.000 1.066 109 I CA 1.309 62.464 61.300 -0.243 0.000 1.324 109 I CB -0.534 37.356 38.000 -0.183 0.000 1.037 109 I HN 0.059 nan 8.210 nan 0.000 0.401 110 V N 1.051 120.899 119.914 -0.109 0.000 2.392 110 V HA -0.305 3.811 4.120 -0.007 0.000 0.249 110 V C 2.658 178.752 176.094 -0.001 0.000 1.059 110 V CA 1.941 64.213 62.300 -0.046 0.000 1.051 110 V CB -1.176 30.629 31.823 -0.030 0.000 0.658 110 V HN 0.517 nan 8.190 nan 0.000 0.455 111 A N 0.085 122.900 122.820 -0.009 0.000 1.898 111 A HA -0.057 4.259 4.320 -0.007 0.000 0.216 111 A C 2.448 180.144 177.584 0.186 0.000 1.181 111 A CA 1.944 54.047 52.037 0.110 0.000 0.620 111 A CB -0.765 18.303 19.000 0.114 0.000 0.819 111 A HN 0.557 nan 8.150 nan 0.000 0.442 112 A N -0.132 122.743 122.820 0.092 0.000 1.902 112 A HA -0.177 4.139 4.320 -0.007 0.000 0.217 112 A C 1.920 179.666 177.584 0.270 0.000 1.181 112 A CA 1.715 53.898 52.037 0.244 0.000 0.623 112 A CB -0.541 18.611 19.000 0.254 0.000 0.818 112 A HN 0.638 nan 8.150 nan 0.000 0.443 113 E N -0.316 119.982 120.200 0.163 0.000 2.051 113 E HA -0.190 4.156 4.350 -0.007 0.000 0.192 113 E C 2.068 178.761 176.600 0.154 0.000 0.991 113 E CA 1.321 57.823 56.400 0.170 0.000 0.799 113 E CB -0.197 29.540 29.700 0.062 0.000 0.748 113 E HN 0.690 nan 8.360 nan 0.000 0.449 114 E N 0.027 120.308 120.200 0.135 0.000 2.077 114 E HA -0.215 4.131 4.350 -0.007 0.000 0.193 114 E C 1.927 178.628 176.600 0.168 0.000 0.989 114 E CA 0.922 57.384 56.400 0.103 0.000 0.800 114 E CB -0.171 29.546 29.700 0.028 0.000 0.746 114 E HN 0.304 nan 8.360 nan 0.000 0.452 115 Y N 1.122 121.530 120.300 0.180 0.000 2.181 115 Y HA -0.244 4.301 4.550 -0.007 0.000 0.288 115 Y C 2.222 178.122 175.900 0.000 0.000 1.146 115 Y CA 1.184 59.363 58.100 0.131 0.000 1.164 115 Y CB -0.088 38.408 38.460 0.061 0.000 0.982 115 Y HN -0.184 nan 8.280 nan 0.000 0.515 116 V N 0.548 120.530 119.914 0.113 0.000 2.307 116 V HA -0.298 3.818 4.120 -0.007 0.000 0.245 116 V C 2.199 178.254 176.094 -0.064 0.000 1.045 116 V CA 2.170 64.408 62.300 -0.104 0.000 1.024 116 V CB -0.527 31.135 31.823 -0.269 0.000 0.651 116 V HN 0.343 nan 8.190 nan 0.000 0.449 117 K N 0.556 120.961 120.400 0.008 0.000 2.044 117 K HA -0.202 4.114 4.320 -0.007 0.000 0.210 117 K C 2.151 178.737 176.600 -0.023 0.000 1.049 117 K CA 1.788 58.084 56.287 0.015 0.000 0.927 117 K CB -0.459 32.058 32.500 0.028 0.000 0.713 117 K HN 0.477 nan 8.250 nan 0.000 0.443 118 A N 1.196 123.978 122.820 -0.064 0.000 2.167 118 A HA -0.044 4.272 4.320 -0.007 0.000 0.214 118 A C 0.548 178.040 177.584 -0.154 0.000 1.151 118 A CA 0.765 52.742 52.037 -0.100 0.000 0.735 118 A CB 0.056 18.994 19.000 -0.103 0.000 0.802 118 A HN 0.277 nan 8.150 nan 0.000 0.467 119 N N -0.848 117.741 118.700 -0.184 0.000 2.664 119 N HA 0.151 4.887 4.740 -0.007 0.000 0.287 119 N C -2.541 172.990 175.510 0.035 0.000 1.869 119 N CA -0.834 52.129 53.050 -0.144 0.000 0.832 119 N CB 0.828 39.080 38.487 -0.393 0.000 1.293 119 N HN 0.042 nan 8.380 nan 0.000 0.498 120 P HA -0.114 nan 4.420 nan 0.000 0.217 120 P C 0.550 177.896 177.300 0.076 0.000 1.148 120 P CA 1.416 64.578 63.100 0.104 0.000 0.834 120 P CB 0.281 32.018 31.700 0.061 0.000 0.783 121 N N -1.302 117.406 118.700 0.014 0.000 2.279 121 N HA 0.021 4.757 4.740 -0.007 0.000 0.226 121 N C 0.145 175.618 175.510 -0.062 0.000 1.126 121 N CA -0.106 52.913 53.050 -0.052 0.000 0.846 121 N CB -0.809 37.661 38.487 -0.028 0.000 1.050 121 N HN 0.466 nan 8.380 nan 0.000 0.502 122 H N -0.253 118.861 119.070 0.073 0.000 3.016 122 H HA 0.130 4.682 4.556 -0.007 0.000 0.345 122 H C 0.274 175.657 175.328 0.092 0.000 1.066 122 H CA 0.127 56.241 56.048 0.110 0.000 1.390 122 H CB 0.617 30.516 29.762 0.229 0.000 1.344 122 H HN -0.152 nan 8.280 nan 0.000 0.605 123 K N 1.808 122.326 120.400 0.196 0.000 2.149 123 K HA 0.370 4.686 4.320 -0.007 0.000 0.245 123 K C 0.787 177.542 176.600 0.259 0.000 1.024 123 K CA 0.144 56.510 56.287 0.133 0.000 0.899 123 K CB 0.501 33.060 32.500 0.099 0.000 1.038 123 K HN 1.038 nan 8.250 nan 0.000 0.496 124 G N 0.183 109.065 108.800 0.137 0.000 2.750 124 G HA2 -0.226 3.729 3.960 -0.007 0.000 0.228 124 G HA3 -0.226 3.729 3.960 -0.007 0.000 0.228 124 G C -0.874 174.142 174.900 0.193 0.000 1.367 124 G CA -0.635 44.544 45.100 0.131 0.000 0.871 124 G HN 0.505 nan 8.290 nan 0.000 0.560 125 T N 0.480 115.111 114.554 0.128 0.000 2.841 125 T HA 0.590 4.936 4.350 -0.007 0.000 0.285 125 T C 0.299 175.018 174.700 0.033 0.000 0.991 125 T CA -0.323 61.851 62.100 0.123 0.000 0.966 125 T CB 1.216 70.112 68.868 0.047 0.000 0.962 125 T HN 0.617 nan 8.240 nan 0.000 0.438 126 I N 3.048 123.620 120.570 0.004 0.000 2.315 126 I HA 0.620 4.786 4.170 -0.007 0.000 0.291 126 I C 0.388 176.504 176.117 -0.002 0.000 1.006 126 I CA -0.534 60.722 61.300 -0.073 0.000 1.265 126 I CB 0.994 38.917 38.000 -0.127 0.000 1.387 126 I HN 0.659 nan 8.210 nan 0.000 0.475 127 A N 7.351 130.138 122.820 -0.055 0.000 2.380 127 A HA 0.899 5.215 4.320 -0.007 0.000 0.315 127 A C -1.084 176.490 177.584 -0.016 0.000 1.101 127 A CA -0.553 51.374 52.037 -0.183 0.000 0.771 127 A CB 1.407 20.106 19.000 -0.501 0.000 1.287 127 A HN 0.640 nan 8.150 nan 0.000 0.436 128 L N 1.070 122.249 121.223 -0.074 0.000 2.341 128 L HA 0.595 4.930 4.340 -0.007 0.000 0.278 128 L C -0.761 176.206 176.870 0.162 0.000 1.005 128 L CA -0.274 54.603 54.840 0.061 0.000 0.818 128 L CB 1.869 43.914 42.059 -0.023 0.000 1.259 128 L HN 0.677 nan 8.230 nan 0.000 0.418 129 L N 5.343 126.733 121.223 0.278 0.000 2.388 129 L HA 0.611 4.947 4.340 -0.007 0.000 0.267 129 L C -1.235 175.763 176.870 0.213 0.000 0.995 129 L CA -0.150 54.904 54.840 0.356 0.000 0.864 129 L CB 0.779 43.075 42.059 0.394 0.000 1.216 129 L HN 0.545 nan 8.230 nan 0.000 0.430 130 I N 3.279 123.956 120.570 0.180 0.000 2.474 130 I HA 0.470 4.636 4.170 -0.007 0.000 0.294 130 I C -0.073 176.152 176.117 0.180 0.000 1.005 130 I CA -0.379 61.010 61.300 0.148 0.000 1.113 130 I CB 2.286 40.344 38.000 0.096 0.000 1.289 130 I HN 0.408 nan 8.210 nan 0.000 0.436 131 T N 1.773 116.443 114.554 0.194 0.000 2.916 131 T HA 0.315 4.660 4.350 -0.007 0.000 0.292 131 T C 0.504 175.323 174.700 0.199 0.000 1.055 131 T CA -0.424 61.794 62.100 0.198 0.000 1.009 131 T CB 1.566 70.550 68.868 0.193 0.000 1.118 131 T HN 0.684 nan 8.240 nan 0.000 0.497 132 S N 1.549 117.349 115.700 0.167 0.000 2.557 132 S HA 0.278 4.743 4.470 -0.007 0.000 0.223 132 S C -0.087 174.581 174.600 0.113 0.000 0.969 132 S CA -0.248 58.037 58.200 0.141 0.000 0.927 132 S CB -0.017 63.250 63.200 0.111 0.000 0.806 132 S HN 0.655 nan 8.310 nan 0.000 0.489 133 D N 0.878 121.344 120.400 0.110 0.000 2.381 133 D HA 0.241 4.876 4.640 -0.007 0.000 0.245 133 D C 0.360 176.697 176.300 0.062 0.000 1.297 133 D CA -0.215 53.827 54.000 0.069 0.000 0.931 133 D CB 1.148 41.982 40.800 0.056 0.000 1.334 133 D HN 0.071 nan 8.370 nan 0.000 0.535 134 E N 2.032 122.222 120.200 -0.017 0.000 2.307 134 E HA 0.006 4.352 4.350 -0.007 0.000 0.195 134 E C 0.687 177.230 176.600 -0.094 0.000 0.975 134 E CA 0.500 56.859 56.400 -0.069 0.000 0.878 134 E CB 0.547 30.079 29.700 -0.281 0.000 0.845 134 E HN 0.513 nan 8.360 nan 0.000 0.488 135 E N 0.256 120.372 120.200 -0.139 0.000 2.250 135 E HA 0.056 4.402 4.350 -0.007 0.000 0.192 135 E C 1.192 177.796 176.600 0.007 0.000 0.986 135 E CA 0.496 56.855 56.400 -0.068 0.000 0.849 135 E CB 0.524 30.169 29.700 -0.091 0.000 0.797 135 E HN 0.173 nan 8.360 nan 0.000 0.482 136 A N 0.827 123.657 122.820 0.016 0.000 3.637 136 A HA 0.179 4.495 4.320 -0.007 0.000 0.192 136 A C 1.998 179.614 177.584 0.052 0.000 1.783 136 A CA 0.298 52.355 52.037 0.034 0.000 1.891 136 A CB -0.702 18.314 19.000 0.026 0.000 1.430 136 A HN 0.002 nan 8.150 nan 0.000 0.460 137 T N 0.430 115.012 114.554 0.047 0.000 2.821 137 T HA 0.221 4.567 4.350 -0.007 0.000 0.267 137 T C 1.112 175.848 174.700 0.060 0.000 1.046 137 T CA 2.001 64.133 62.100 0.053 0.000 1.139 137 T CB -0.595 68.297 68.868 0.041 0.000 0.871 137 T HN 1.886 nan 8.240 nan 0.000 0.454 138 A N 0.393 123.246 122.820 0.055 0.000 2.791 138 A HA -0.217 4.099 4.320 -0.007 0.000 0.292 138 A C 1.389 178.955 177.584 -0.030 0.000 1.487 138 A CA 1.404 53.474 52.037 0.056 0.000 0.760 138 A CB -1.718 17.373 19.000 0.151 0.000 1.031 138 A HN 0.312 nan 8.150 nan 0.000 0.503 139 K N -0.213 120.179 120.400 -0.015 0.000 2.308 139 K HA 0.157 4.472 4.320 -0.007 0.000 0.197 139 K C 0.645 177.241 176.600 -0.007 0.000 1.049 139 K CA 1.218 57.483 56.287 -0.036 0.000 0.991 139 K CB 0.228 32.738 32.500 0.018 0.000 0.836 139 K HN 0.563 nan 8.250 nan 0.000 0.500 140 D N -0.768 119.662 120.400 0.049 0.000 2.440 140 D HA 0.178 4.814 4.640 -0.007 0.000 0.216 140 D C 0.854 177.217 176.300 0.106 0.000 1.150 140 D CA 0.117 54.189 54.000 0.120 0.000 0.832 140 D CB 0.894 41.795 40.800 0.168 0.000 0.992 140 D HN 0.162 nan 8.370 nan 0.000 0.502 141 G N 0.269 109.111 108.800 0.069 0.000 3.223 141 G HA2 -0.006 3.949 3.960 -0.007 0.000 0.198 141 G HA3 -0.006 3.949 3.960 -0.007 0.000 0.198 141 G C 1.265 176.221 174.900 0.093 0.000 1.980 141 G CA 0.260 45.420 45.100 0.101 0.000 0.828 141 G HN 0.017 nan 8.290 nan 0.000 0.680 142 T N 1.301 115.906 114.554 0.085 0.000 2.759 142 T HA -0.114 4.231 4.350 -0.007 0.000 0.269 142 T C 2.403 177.087 174.700 -0.028 0.000 1.042 142 T CA 1.222 63.375 62.100 0.089 0.000 1.140 142 T CB -0.276 68.731 68.868 0.232 0.000 0.864 142 T HN 0.243 nan 8.240 nan 0.000 0.455 143 I N 0.442 120.889 120.570 -0.206 0.000 2.163 143 I HA -0.261 3.904 4.170 -0.007 0.000 0.243 143 I C 2.488 178.519 176.117 -0.143 0.000 1.085 143 I CA 1.762 62.889 61.300 -0.288 0.000 1.347 143 I CB -0.380 37.343 38.000 -0.462 0.000 1.044 143 I HN 0.317 nan 8.210 nan 0.000 0.408 144 H N 0.468 119.436 119.070 -0.169 0.000 2.387 144 H HA -0.125 4.427 4.556 -0.006 0.000 0.299 144 H C 2.073 177.315 175.328 -0.144 0.000 1.090 144 H CA 1.817 57.761 56.048 -0.175 0.000 1.332 144 H CB -0.070 29.610 29.762 -0.136 0.000 1.386 144 H HN 0.064 nan 8.280 nan 0.000 0.516 145 V N -0.361 119.472 119.914 -0.136 0.000 2.295 145 V HA -0.237 3.878 4.120 -0.007 0.000 0.246 145 V C 2.563 178.467 176.094 -0.316 0.000 1.049 145 V CA 1.579 63.745 62.300 -0.224 0.000 1.024 145 V CB -0.631 31.122 31.823 -0.115 0.000 0.648 145 V HN 0.337 nan 8.190 nan 0.000 0.447 146 V N -0.293 119.483 119.914 -0.231 0.000 2.343 146 V HA -0.269 3.846 4.120 -0.007 0.000 0.247 146 V C 2.419 178.381 176.094 -0.219 0.000 1.051 146 V CA 2.013 64.184 62.300 -0.215 0.000 1.036 146 V CB -0.645 31.110 31.823 -0.113 0.000 0.654 146 V HN 0.591 nan 8.190 nan 0.000 0.451 147 E N -0.047 120.016 120.200 -0.228 0.000 2.070 147 E HA -0.234 4.112 4.350 -0.007 0.000 0.197 147 E C 2.312 178.758 176.600 -0.257 0.000 1.004 147 E CA 2.094 58.359 56.400 -0.225 0.000 0.805 147 E CB -0.275 29.275 29.700 -0.250 0.000 0.744 147 E HN 0.605 nan 8.360 nan 0.000 0.451 148 T N 1.282 115.621 114.554 -0.359 0.000 2.708 148 T HA -0.121 4.224 4.350 -0.007 0.000 0.266 148 T C 1.943 176.495 174.700 -0.246 0.000 1.037 148 T CA 0.862 62.772 62.100 -0.315 0.000 1.146 148 T CB -0.207 68.433 68.868 -0.381 0.000 0.865 148 T HN 0.087 nan 8.240 nan 0.000 0.435 149 L N 0.220 121.262 121.223 -0.301 0.000 2.017 149 L HA -0.092 4.244 4.340 -0.007 0.000 0.208 149 L C 2.749 179.508 176.870 -0.185 0.000 1.073 149 L CA 1.449 56.118 54.840 -0.286 0.000 0.745 149 L CB -0.596 41.212 42.059 -0.419 0.000 0.894 149 L HN 0.302 nan 8.230 nan 0.000 0.432 150 M N -0.567 118.930 119.600 -0.171 0.000 2.159 150 M HA -0.164 4.311 4.480 -0.007 0.000 0.263 150 M C 2.492 178.734 176.300 -0.097 0.000 1.063 150 M CA 1.721 56.949 55.300 -0.119 0.000 1.110 150 M CB -0.473 32.064 32.600 -0.105 0.000 1.374 150 M HN 0.316 nan 8.290 nan 0.000 0.411 151 A N 1.110 123.865 122.820 -0.108 0.000 1.972 151 A HA -0.166 4.150 4.320 -0.007 0.000 0.219 151 A C 2.014 179.559 177.584 -0.065 0.000 1.169 151 A CA 1.597 53.584 52.037 -0.083 0.000 0.635 151 A CB -0.618 18.326 19.000 -0.092 0.000 0.810 151 A HN 0.643 nan 8.150 nan 0.000 0.446 152 R N -1.168 119.290 120.500 -0.071 0.000 2.466 152 R HA 0.137 4.472 4.340 -0.007 0.000 0.279 152 R C -0.918 175.356 176.300 -0.043 0.000 0.976 152 R CA 0.398 56.469 56.100 -0.048 0.000 1.081 152 R CB -0.310 29.966 30.300 -0.040 0.000 1.215 152 R HN 0.175 nan 8.270 nan 0.000 0.546 153 D N 1.400 121.768 120.400 -0.053 0.000 2.751 153 D HA -0.190 4.445 4.640 -0.007 0.000 0.233 153 D C -0.674 175.601 176.300 -0.042 0.000 1.149 153 D CA 1.252 55.224 54.000 -0.047 0.000 0.682 153 D CB -0.772 40.008 40.800 -0.033 0.000 1.068 153 D HN 0.673 nan 8.370 nan 0.000 0.429 154 E N 0.479 120.646 120.200 -0.055 0.000 2.283 154 E HA 0.223 4.568 4.350 -0.007 0.000 0.278 154 E C 0.002 176.568 176.600 -0.058 0.000 1.027 154 E CA -0.408 55.971 56.400 -0.036 0.000 0.843 154 E CB 0.858 30.541 29.700 -0.029 0.000 1.062 154 E HN -0.030 nan 8.360 nan 0.000 0.401 155 K N 3.962 124.347 120.400 -0.025 0.000 2.123 155 K HA 0.460 4.776 4.320 -0.007 0.000 0.259 155 K C -0.473 176.115 176.600 -0.021 0.000 0.960 155 K CA -0.740 55.520 56.287 -0.045 0.000 0.872 155 K CB 1.450 33.920 32.500 -0.050 0.000 1.079 155 K HN 0.513 nan 8.250 nan 0.000 0.440 156 I N 1.802 122.337 120.570 -0.058 0.000 2.418 156 I HA 0.096 4.262 4.170 -0.007 0.000 0.287 156 I C 0.991 177.030 176.117 -0.129 0.000 1.008 156 I CA -0.286 60.989 61.300 -0.042 0.000 1.104 156 I CB 2.042 40.026 38.000 -0.026 0.000 1.264 156 I HN 0.663 nan 8.210 nan 0.000 0.438 157 T N 4.091 118.514 114.554 -0.218 0.000 2.814 157 T HA 0.062 4.407 4.350 -0.007 0.000 0.254 157 T C -0.154 174.213 174.700 -0.555 0.000 1.037 157 T CA 1.181 62.997 62.100 -0.473 0.000 1.143 157 T CB -0.049 68.384 68.868 -0.725 0.000 0.866 157 T HN 0.277 nan 8.240 nan 0.000 0.431 158 Y N -0.325 119.932 120.300 -0.072 0.000 2.499 158 Y HA 0.649 5.195 4.550 -0.007 0.000 0.347 158 Y C -0.315 175.513 175.900 -0.119 0.000 0.987 158 Y CA -2.361 55.679 58.100 -0.100 0.000 1.044 158 Y CB 1.438 39.831 38.460 -0.112 0.000 1.245 158 Y HN 0.112 nan 8.280 nan 0.000 0.461 159 C N 4.605 123.927 119.300 0.036 0.000 2.608 159 C HA 0.746 5.201 4.460 -0.007 0.000 0.325 159 C C -1.060 173.918 174.990 -0.021 0.000 1.147 159 C CA -0.772 58.227 59.018 -0.032 0.000 1.359 159 C CB 0.151 27.858 27.740 -0.056 0.000 1.912 159 C HN 0.846 nan 8.230 nan 0.000 0.466 160 M N 7.188 126.788 119.600 -0.001 0.000 2.072 160 M HA 0.612 5.088 4.480 -0.007 0.000 0.331 160 M C -1.281 175.120 176.300 0.168 0.000 1.004 160 M CA -0.216 55.158 55.300 0.123 0.000 0.952 160 M CB 0.957 33.693 32.600 0.227 0.000 1.511 160 M HN 0.431 nan 8.290 nan 0.000 0.422 161 V N 5.381 125.383 119.914 0.146 0.000 2.406 161 V HA 0.458 4.574 4.120 -0.007 0.000 0.272 161 V C 1.236 177.419 176.094 0.150 0.000 1.043 161 V CA -0.205 62.176 62.300 0.136 0.000 0.915 161 V CB 0.937 32.832 31.823 0.120 0.000 0.988 161 V HN 1.018 nan 8.190 nan 0.000 0.466 162 G N 3.394 112.248 108.800 0.089 0.000 3.279 162 G HA2 0.023 3.979 3.960 -0.007 0.000 0.230 162 G HA3 0.023 3.979 3.960 -0.007 0.000 0.230 162 G C 0.432 175.357 174.900 0.042 0.000 1.230 162 G CA -0.262 44.872 45.100 0.057 0.000 0.891 162 G HN 0.653 nan 8.290 nan 0.000 0.518 163 E N 1.717 121.960 120.200 0.072 0.000 2.452 163 E HA 0.052 4.398 4.350 -0.007 0.000 0.261 163 E C -2.205 174.394 176.600 -0.001 0.000 0.987 163 E CA -1.594 54.844 56.400 0.064 0.000 0.926 163 E CB 0.841 30.604 29.700 0.105 0.000 0.934 163 E HN 0.162 nan 8.360 nan 0.000 0.452 164 P HA -0.024 nan 4.420 nan 0.000 0.264 164 P C 0.410 177.663 177.300 -0.078 0.000 1.229 164 P CA 0.282 63.330 63.100 -0.088 0.000 0.780 164 P CB 0.416 32.085 31.700 -0.052 0.000 0.808 165 S N 1.140 116.763 115.700 -0.129 0.000 2.503 165 S HA 0.087 4.552 4.470 -0.007 0.000 0.215 165 S C 0.801 175.391 174.600 -0.017 0.000 1.003 165 S CA -0.066 58.112 58.200 -0.037 0.000 0.910 165 S CB -0.232 62.992 63.200 0.039 0.000 0.790 165 S HN 0.293 nan 8.310 nan 0.000 0.514 166 S N 1.462 117.126 115.700 -0.060 0.000 2.565 166 S HA 0.676 5.141 4.470 -0.007 0.000 0.276 166 S C 1.112 175.706 174.600 -0.010 0.000 1.326 166 S CA -0.091 58.107 58.200 -0.003 0.000 1.045 166 S CB 1.415 64.611 63.200 -0.006 0.000 0.918 166 S HN 0.606 nan 8.310 nan 0.000 0.505 167 A N 2.984 125.808 122.820 0.006 0.000 1.942 167 A HA 0.243 4.558 4.320 -0.007 0.000 0.209 167 A C 1.629 179.210 177.584 -0.005 0.000 1.214 167 A CA 0.368 52.403 52.037 -0.003 0.000 0.686 167 A CB 0.064 19.065 19.000 0.002 0.000 0.871 167 A HN 0.736 nan 8.150 nan 0.000 0.460 168 K N -1.787 118.613 120.400 0.001 0.000 2.567 168 K HA 0.212 4.527 4.320 -0.007 0.000 0.199 168 K C -0.586 176.014 176.600 0.001 0.000 1.412 168 K CA -0.021 56.265 56.287 -0.002 0.000 1.020 168 K CB 0.573 33.073 32.500 -0.000 0.000 1.487 168 K HN 0.235 nan 8.250 nan 0.000 0.531 169 N N 1.567 120.273 118.700 0.010 0.000 2.258 169 N HA 0.180 4.916 4.740 -0.007 0.000 0.299 169 N C -1.221 174.309 175.510 0.033 0.000 1.047 169 N CA -0.580 52.479 53.050 0.015 0.000 0.814 169 N CB 2.408 40.904 38.487 0.015 0.000 1.413 169 N HN -0.082 nan 8.380 nan 0.000 0.478 170 L N 1.728 122.971 121.223 0.033 0.000 2.640 170 L HA 0.065 4.401 4.340 -0.007 0.000 0.280 170 L C 1.370 178.318 176.870 0.130 0.000 1.229 170 L CA 1.598 56.480 54.840 0.070 0.000 0.919 170 L CB -0.539 41.554 42.059 0.056 0.000 1.168 170 L HN 0.945 nan 8.230 nan 0.000 0.496 171 G N 2.683 111.647 108.800 0.274 0.000 2.175 171 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.244 171 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.244 171 G C 0.630 175.610 174.900 0.133 0.000 0.982 171 G CA 0.533 45.784 45.100 0.252 0.000 0.641 171 G HN 0.925 nan 8.290 nan 0.000 0.527 172 D N 0.030 120.498 120.400 0.114 0.000 2.348 172 D HA 0.234 4.870 4.640 -0.007 0.000 0.216 172 D C 0.782 177.121 176.300 0.065 0.000 0.970 172 D CA 1.027 55.064 54.000 0.061 0.000 0.889 172 D CB 0.177 41.000 40.800 0.038 0.000 0.912 172 D HN 0.644 nan 8.370 nan 0.000 0.524 173 V N 0.225 120.209 119.914 0.117 0.000 2.777 173 V HA 0.348 4.464 4.120 -0.007 0.000 0.306 173 V C -0.754 175.460 176.094 0.200 0.000 1.112 173 V CA -1.054 61.311 62.300 0.109 0.000 0.917 173 V CB 2.570 34.438 31.823 0.074 0.000 1.018 173 V HN -0.117 nan 8.190 nan 0.000 0.426 174 V N 4.387 124.389 119.914 0.147 0.000 2.604 174 V HA 0.557 4.673 4.120 -0.007 0.000 0.305 174 V C -0.384 175.781 176.094 0.119 0.000 1.043 174 V CA -1.016 61.396 62.300 0.186 0.000 0.888 174 V CB 2.349 34.232 31.823 0.100 0.000 0.995 174 V HN 0.739 nan 8.190 nan 0.000 0.429 175 K N 4.428 124.911 120.400 0.138 0.000 2.276 175 K HA 0.305 4.621 4.320 -0.007 0.000 0.285 175 K C 0.475 177.159 176.600 0.140 0.000 1.062 175 K CA -0.234 56.113 56.287 0.101 0.000 0.918 175 K CB 0.717 33.281 32.500 0.107 0.000 1.055 175 K HN 0.794 nan 8.250 nan 0.000 0.477 176 N N 0.669 119.411 118.700 0.070 0.000 2.171 176 N HA 0.064 4.799 4.740 -0.007 0.000 0.212 176 N C 0.148 175.694 175.510 0.060 0.000 1.184 176 N CA -0.325 52.793 53.050 0.114 0.000 0.888 176 N CB 1.048 39.548 38.487 0.023 0.000 1.038 176 N HN 0.467 nan 8.380 nan 0.000 0.517 177 G N -0.151 108.531 108.800 -0.197 0.000 2.733 177 G HA2 0.662 4.617 3.960 -0.007 0.000 0.297 177 G HA3 0.662 4.617 3.960 -0.007 0.000 0.297 177 G C -1.264 173.228 174.900 -0.680 0.000 1.422 177 G CA -0.628 44.119 45.100 -0.588 0.000 0.942 177 G HN 0.026 nan 8.290 nan 0.000 0.510 178 R N 0.319 120.212 120.500 -1.012 0.000 2.808 178 R HA 0.477 4.813 4.340 -0.007 0.000 0.272 178 R C -0.302 175.851 176.300 -0.246 0.000 0.995 178 R CA -0.926 54.888 56.100 -0.476 0.000 0.917 178 R CB 2.374 32.398 30.300 -0.460 0.000 1.217 178 R HN 0.626 nan 8.270 nan 0.000 0.471 179 R N -0.285 120.120 120.500 -0.157 0.000 2.560 179 R HA 0.385 4.720 4.340 -0.007 0.000 0.270 179 R C 0.820 176.896 176.300 -0.372 0.000 1.074 179 R CA -0.166 55.742 56.100 -0.320 0.000 1.140 179 R CB 0.652 30.826 30.300 -0.211 0.000 1.073 179 R HN 0.725 nan 8.270 nan 0.000 0.527 180 G N -0.176 108.218 108.800 -0.677 0.000 2.588 180 G HA2 0.309 4.265 3.960 -0.007 0.000 0.281 180 G HA3 0.309 4.265 3.960 -0.007 0.000 0.281 180 G C -0.858 173.899 174.900 -0.238 0.000 1.236 180 G CA -0.485 44.238 45.100 -0.628 0.000 0.969 180 G HN 0.545 nan 8.290 nan 0.000 0.504 181 S N -1.147 114.606 115.700 0.088 0.000 2.677 181 S HA 0.637 5.102 4.470 -0.007 0.000 0.283 181 S C -0.876 173.898 174.600 0.290 0.000 1.159 181 S CA -0.690 57.639 58.200 0.215 0.000 1.001 181 S CB 1.467 64.788 63.200 0.202 0.000 1.032 181 S HN 0.807 nan 8.310 nan 0.000 0.487 182 I N 2.022 122.738 120.570 0.244 0.000 2.686 182 I HA 0.650 4.816 4.170 -0.007 0.000 0.295 182 I C -1.432 174.753 176.117 0.113 0.000 1.114 182 I CA -0.296 61.103 61.300 0.163 0.000 1.038 182 I CB 2.348 40.374 38.000 0.044 0.000 1.238 182 I HN 0.732 nan 8.210 nan 0.000 0.420 183 T N 5.313 119.922 114.554 0.091 0.000 2.809 183 T HA 0.544 4.890 4.350 -0.007 0.000 0.284 183 T C -0.178 174.376 174.700 -0.244 0.000 0.992 183 T CA -0.510 61.535 62.100 -0.093 0.000 0.957 183 T CB 1.415 70.243 68.868 -0.065 0.000 0.942 183 T HN 0.759 nan 8.240 nan 0.000 0.439 184 G N 2.479 110.768 108.800 -0.853 0.000 2.348 184 G HA2 0.493 4.448 3.960 -0.007 0.000 0.312 184 G HA3 0.493 4.448 3.960 -0.007 0.000 0.312 184 G C -0.459 173.866 174.900 -0.958 0.000 1.126 184 G CA -0.639 43.626 45.100 -1.392 0.000 0.865 184 G HN 0.645 nan 8.290 nan 0.000 0.474 185 N N 1.535 119.879 118.700 -0.593 0.000 2.518 185 N HA 0.258 4.994 4.740 -0.007 0.000 0.254 185 N C -1.435 173.973 175.510 -0.171 0.000 0.979 185 N CA -0.420 52.495 53.050 -0.226 0.000 0.930 185 N CB 2.491 40.994 38.487 0.026 0.000 1.152 185 N HN 0.360 nan 8.380 nan 0.000 0.505 186 L N 2.896 123.991 121.223 -0.214 0.000 2.333 186 L HA 0.493 4.828 4.340 -0.007 0.000 0.280 186 L C -1.623 175.127 176.870 -0.201 0.000 1.004 186 L CA -0.600 54.178 54.840 -0.102 0.000 0.820 186 L CB 0.803 42.848 42.059 -0.023 0.000 1.247 186 L HN 0.309 nan 8.230 nan 0.000 0.416 187 Y N 5.973 126.372 120.300 0.164 0.000 2.464 187 Y HA 0.502 5.047 4.550 -0.008 0.000 0.326 187 Y C -0.078 175.896 175.900 0.124 0.000 0.969 187 Y CA -0.549 57.642 58.100 0.151 0.000 1.270 187 Y CB 0.934 39.442 38.460 0.081 0.000 1.103 187 Y HN 0.438 nan 8.280 nan 0.000 0.491 188 I N 4.156 124.827 120.570 0.169 0.000 2.395 188 I HA 0.170 4.336 4.170 -0.007 0.000 0.289 188 I C -0.110 176.088 176.117 0.134 0.000 1.023 188 I CA -0.253 61.120 61.300 0.122 0.000 1.350 188 I CB 0.826 38.838 38.000 0.019 0.000 1.409 188 I HN 0.508 nan 8.210 nan 0.000 0.507 189 Q N 3.950 123.824 119.800 0.123 0.000 2.226 189 Q HA 0.529 4.865 4.340 -0.007 0.000 0.256 189 Q C 0.647 176.691 176.000 0.072 0.000 0.962 189 Q CA -0.512 55.347 55.803 0.094 0.000 0.887 189 Q CB 1.626 30.409 28.738 0.075 0.000 1.282 189 Q HN 0.928 nan 8.270 nan 0.000 0.449 190 G N 1.214 110.051 108.800 0.062 0.000 2.204 190 G HA2 -0.226 3.729 3.960 -0.007 0.000 0.244 190 G HA3 -0.226 3.729 3.960 -0.007 0.000 0.244 190 G C -0.157 174.775 174.900 0.054 0.000 1.062 190 G CA 0.431 45.562 45.100 0.052 0.000 0.798 190 G HN 0.581 nan 8.290 nan 0.000 0.496 200 L N 2.396 123.494 121.223 -0.207 0.000 2.179 200 L HA 0.281 4.617 4.340 -0.007 0.000 0.208 200 L C 2.738 179.478 176.870 -0.217 0.000 1.096 200 L CA 1.985 56.727 54.840 -0.164 0.000 0.779 200 L CB -0.786 41.137 42.059 -0.227 0.000 0.922 200 L HN 0.482 nan 8.230 nan 0.000 0.443 201 A N -1.472 121.186 122.820 -0.269 0.000 2.209 201 A HA -0.134 4.182 4.320 -0.007 0.000 0.212 201 A C 2.174 179.757 177.584 -0.001 0.000 1.158 201 A CA 0.890 52.725 52.037 -0.336 0.000 0.742 201 A CB -0.432 18.439 19.000 -0.214 0.000 0.790 201 A HN 0.468 nan 8.150 nan 0.000 0.472 202 E N -0.248 119.961 120.200 0.015 0.000 2.474 202 E HA -0.003 4.343 4.350 -0.007 0.000 0.194 202 E C 0.049 176.698 176.600 0.083 0.000 1.041 202 E CA -0.382 56.059 56.400 0.068 0.000 0.874 202 E CB -0.045 29.690 29.700 0.059 0.000 0.914 202 E HN 0.603 nan 8.360 nan 0.000 0.498 203 N N 0.876 119.625 118.700 0.082 0.000 2.513 203 N HA 0.011 4.747 4.740 -0.007 0.000 0.268 203 N C -1.951 173.622 175.510 0.105 0.000 1.180 203 N CA -1.359 51.744 53.050 0.088 0.000 0.948 203 N CB 1.248 39.783 38.487 0.079 0.000 1.083 203 N HN -0.145 nan 8.380 nan 0.000 0.455 204 P HA -0.142 nan 4.420 nan 0.000 0.218 204 P C 1.229 178.566 177.300 0.061 0.000 1.148 204 P CA 0.614 63.756 63.100 0.069 0.000 0.822 204 P CB 0.152 31.888 31.700 0.060 0.000 0.784 205 I N -1.144 119.468 120.570 0.070 0.000 2.264 205 I HA -0.258 3.908 4.170 -0.007 0.000 0.248 205 I C 2.259 178.412 176.117 0.059 0.000 1.111 205 I CA 1.809 63.146 61.300 0.060 0.000 1.382 205 I CB -0.803 37.235 38.000 0.065 0.000 1.060 205 I HN -0.029 nan 8.210 nan 0.000 0.418 206 H N 0.865 119.936 119.070 0.001 0.000 2.299 206 H HA -0.088 4.463 4.556 -0.007 0.000 0.302 206 H C 2.140 177.442 175.328 -0.043 0.000 1.078 206 H CA 2.011 58.051 56.048 -0.014 0.000 1.323 206 H CB -0.018 29.740 29.762 -0.005 0.000 1.381 206 H HN 0.227 nan 8.280 nan 0.000 0.498 207 K N -0.019 120.365 120.400 -0.028 0.000 2.103 207 K HA -0.088 4.228 4.320 -0.007 0.000 0.207 207 K C 2.333 178.803 176.600 -0.217 0.000 1.048 207 K CA 1.033 57.244 56.287 -0.126 0.000 0.930 207 K CB -0.181 32.339 32.500 0.033 0.000 0.716 207 K HN 0.374 nan 8.250 nan 0.000 0.444 208 A N 1.557 124.320 122.820 -0.094 0.000 2.015 208 A HA -0.000 4.316 4.320 -0.007 0.000 0.219 208 A C 2.366 179.923 177.584 -0.046 0.000 1.163 208 A CA 1.490 53.504 52.037 -0.038 0.000 0.646 208 A CB -0.416 18.586 19.000 0.003 0.000 0.806 208 A HN 0.316 nan 8.150 nan 0.000 0.448 209 A N -0.140 122.601 122.820 -0.132 0.000 1.969 209 A HA 0.044 4.359 4.320 -0.007 0.000 0.218 209 A C 2.099 179.546 177.584 -0.229 0.000 1.169 209 A CA 1.262 53.203 52.037 -0.159 0.000 0.635 209 A CB -0.493 18.405 19.000 -0.170 0.000 0.810 209 A HN 0.467 nan 8.150 nan 0.000 0.445 210 L N -1.931 119.082 121.223 -0.349 0.000 2.056 210 L HA -0.141 4.195 4.340 -0.007 0.000 0.207 210 L C 2.475 179.157 176.870 -0.314 0.000 1.078 210 L CA 1.628 56.244 54.840 -0.373 0.000 0.749 210 L CB -0.659 41.082 42.059 -0.530 0.000 0.901 210 L HN 0.507 nan 8.230 nan 0.000 0.433 211 F N 0.830 120.490 119.950 -0.483 0.000 2.069 211 F HA -0.288 4.235 4.527 -0.008 0.000 0.298 211 F C 2.264 177.958 175.800 -0.176 0.000 1.113 211 F CA 1.628 59.477 58.000 -0.251 0.000 1.214 211 F CB -0.368 38.515 39.000 -0.195 0.000 0.978 211 F HN -0.091 nan 8.300 nan 0.000 0.474 212 L N 0.902 121.919 121.223 -0.344 0.000 2.042 212 L HA -0.251 4.085 4.340 -0.007 0.000 0.210 212 L C 2.439 179.097 176.870 -0.354 0.000 1.076 212 L CA 1.911 56.520 54.840 -0.387 0.000 0.749 212 L CB -1.171 40.798 42.059 -0.151 0.000 0.893 212 L HN 0.337 nan 8.230 nan 0.000 0.432 213 Q N -0.727 118.916 119.800 -0.261 0.000 2.077 213 Q HA -0.281 4.055 4.340 -0.007 0.000 0.206 213 Q C 2.116 177.988 176.000 -0.214 0.000 0.989 213 Q CA 2.410 58.096 55.803 -0.195 0.000 0.853 213 Q CB -0.107 28.540 28.738 -0.151 0.000 0.907 213 Q HN 0.630 nan 8.270 nan 0.000 0.418 214 E N 0.142 120.180 120.200 -0.270 0.000 2.028 214 E HA -0.198 4.148 4.350 -0.007 0.000 0.191 214 E C 1.922 178.338 176.600 -0.307 0.000 0.988 214 E CA 0.942 57.193 56.400 -0.247 0.000 0.799 214 E CB -0.161 29.405 29.700 -0.224 0.000 0.755 214 E HN 0.150 nan 8.360 nan 0.000 0.447 215 L N 1.088 121.983 121.223 -0.546 0.000 2.043 215 L HA -0.187 4.148 4.340 -0.007 0.000 0.212 215 L C 2.314 179.051 176.870 -0.221 0.000 1.075 215 L CA 2.326 56.878 54.840 -0.481 0.000 0.752 215 L CB -0.726 40.821 42.059 -0.855 0.000 0.891 215 L HN 0.269 nan 8.230 nan 0.000 0.432 216 T N -5.774 108.646 114.554 -0.223 0.000 3.129 216 T HA 0.024 4.369 4.350 -0.007 0.000 0.251 216 T C 1.163 175.821 174.700 -0.070 0.000 1.117 216 T CA 0.774 62.805 62.100 -0.115 0.000 1.034 216 T CB -0.602 68.193 68.868 -0.122 0.000 0.968 216 T HN 0.524 nan 8.240 nan 0.000 0.526 217 T N -2.972 111.530 114.554 -0.086 0.000 3.058 217 T HA 0.248 4.594 4.350 -0.007 0.000 0.278 217 T C 0.117 174.751 174.700 -0.109 0.000 0.974 217 T CA -0.677 61.377 62.100 -0.076 0.000 0.893 217 T CB -0.631 68.192 68.868 -0.075 0.000 1.138 217 T HN 0.317 nan 8.240 nan 0.000 0.529 218 Y N 3.758 123.886 120.300 -0.287 0.000 2.721 218 Y HA 0.195 4.740 4.550 -0.007 0.000 0.329 218 Y C 0.617 176.213 175.900 -0.507 0.000 1.211 218 Y CA -0.759 57.064 58.100 -0.462 0.000 1.512 218 Y CB 0.423 38.451 38.460 -0.720 0.000 1.249 218 Y HN 0.274 nan 8.280 nan 0.000 0.549 219 Q N 6.162 125.344 119.800 -1.029 0.000 2.406 219 Q HA 0.081 4.416 4.340 -0.007 0.000 0.242 219 Q C -0.257 175.162 176.000 -0.968 0.000 1.036 219 Q CA -0.443 54.938 55.803 -0.704 0.000 0.904 219 Q CB 0.223 28.716 28.738 -0.408 0.000 1.244 219 Q HN 1.003 nan 8.270 nan 0.000 0.478 220 W N 3.687 124.728 121.300 -0.431 0.000 2.374 220 W HA -0.120 4.536 4.660 -0.007 0.000 0.288 220 W C 0.205 176.634 176.519 -0.149 0.000 1.218 220 W CA 1.066 58.277 57.345 -0.223 0.000 1.245 220 W CB 0.334 29.790 29.460 -0.006 0.000 1.126 220 W HN 0.768 nan 8.180 nan 0.000 0.545 221 D N -4.438 115.993 120.400 0.053 0.000 2.804 221 D HA 0.110 4.745 4.640 -0.007 0.000 0.309 221 D C -0.691 175.616 176.300 0.011 0.000 1.311 221 D CA -0.892 53.125 54.000 0.029 0.000 0.765 221 D CB 0.453 41.303 40.800 0.084 0.000 1.293 221 D HN -0.160 nan 8.370 nan 0.000 0.434 222 K N 0.340 120.746 120.400 0.010 0.000 2.514 222 K HA 0.567 4.883 4.320 -0.007 0.000 0.207 222 K C 0.733 177.352 176.600 0.032 0.000 1.035 222 K CA -0.050 56.242 56.287 0.008 0.000 1.113 222 K CB 0.756 33.250 32.500 -0.010 0.000 0.846 222 K HN 0.735 nan 8.250 nan 0.000 0.491 223 G N 2.282 111.116 108.800 0.057 0.000 2.645 223 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.239 223 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.239 223 G C -0.535 174.418 174.900 0.089 0.000 1.331 223 G CA 0.022 45.176 45.100 0.092 0.000 0.890 223 G HN 0.511 nan 8.290 nan 0.000 0.572 224 N N -2.157 116.616 118.700 0.121 0.000 3.522 224 N HA 0.402 5.137 4.740 -0.007 0.000 0.328 224 N C 0.908 176.388 175.510 -0.050 0.000 1.623 224 N CA 0.340 53.428 53.050 0.064 0.000 0.812 224 N CB 0.230 38.802 38.487 0.142 0.000 2.008 224 N HN 0.769 nan 8.380 nan 0.000 0.601 225 E N -0.913 119.142 120.200 -0.242 0.000 2.110 225 E HA -0.075 4.270 4.350 -0.007 0.000 0.193 225 E C 0.241 176.478 176.600 -0.606 0.000 0.988 225 E CA 1.328 57.394 56.400 -0.558 0.000 0.804 225 E CB -0.172 28.945 29.700 -0.972 0.000 0.745 225 E HN 0.515 nan 8.360 nan 0.000 0.458 226 F N -1.166 118.757 119.950 -0.045 0.000 2.731 226 F HA 0.293 4.816 4.527 -0.007 0.000 0.298 226 F C 0.123 175.631 175.800 -0.486 0.000 1.106 226 F CA -0.060 57.786 58.000 -0.256 0.000 1.329 226 F CB 0.404 39.224 39.000 -0.300 0.000 1.100 226 F HN -0.150 nan 8.300 nan 0.000 0.592 227 F N 0.768 120.761 119.950 0.072 0.000 2.588 227 F HA 0.526 5.049 4.527 -0.007 0.000 0.314 227 F C -2.325 173.473 175.800 -0.004 0.000 1.069 227 F CA -2.809 55.205 58.000 0.022 0.000 0.931 227 F CB 1.432 40.442 39.000 0.017 0.000 1.260 227 F HN -0.366 nan 8.300 nan 0.000 0.465 228 P HA 0.308 nan 4.420 nan 0.000 0.276 228 P C -2.816 174.559 177.300 0.125 0.000 1.261 228 P CA -1.797 61.375 63.100 0.120 0.000 0.800 228 P CB 0.181 31.929 31.700 0.079 0.000 1.066 229 P HA 0.095 nan 4.420 nan 0.000 0.269 229 P C -0.169 177.179 177.300 0.079 0.000 1.215 229 P CA 0.306 63.452 63.100 0.076 0.000 0.780 229 P CB -0.260 31.476 31.700 0.060 0.000 0.898 230 T N 1.668 116.277 114.554 0.092 0.000 2.934 230 T HA 0.256 4.601 4.350 -0.007 0.000 0.306 230 T C 0.461 175.239 174.700 0.129 0.000 1.042 230 T CA 0.274 62.435 62.100 0.102 0.000 1.145 230 T CB -0.360 68.591 68.868 0.138 0.000 0.982 230 T HN 0.496 nan 8.240 nan 0.000 0.544 231 S N 3.236 118.995 115.700 0.098 0.000 2.536 231 S HA 0.755 5.221 4.470 -0.007 0.000 0.298 231 S C -0.835 173.829 174.600 0.107 0.000 1.083 231 S CA -1.090 57.178 58.200 0.114 0.000 0.995 231 S CB 1.473 64.722 63.200 0.083 0.000 1.058 231 S HN 0.660 nan 8.310 nan 0.000 0.488 232 L N 2.257 123.571 121.223 0.152 0.000 2.346 232 L HA 0.653 4.988 4.340 -0.007 0.000 0.276 232 L C -0.843 176.108 176.870 0.135 0.000 1.006 232 L CA -0.399 54.541 54.840 0.168 0.000 0.817 232 L CB 1.727 43.940 42.059 0.256 0.000 1.272 232 L HN 1.012 nan 8.230 nan 0.000 0.421 233 Q N 4.677 124.560 119.800 0.139 0.000 2.389 233 Q HA 0.508 4.843 4.340 -0.007 0.000 0.277 233 Q C -1.669 174.401 176.000 0.118 0.000 1.082 233 Q CA -1.029 54.834 55.803 0.100 0.000 0.810 233 Q CB 2.487 31.270 28.738 0.075 0.000 1.374 233 Q HN 0.488 nan 8.270 nan 0.000 0.422 234 I N 2.188 122.800 120.570 0.070 0.000 2.325 234 I HA 0.251 4.416 4.170 -0.007 0.000 0.291 234 I C 0.657 176.782 176.117 0.013 0.000 1.019 234 I CA -0.196 61.134 61.300 0.050 0.000 1.302 234 I CB 0.957 38.955 38.000 -0.004 0.000 1.401 234 I HN 1.021 nan 8.210 nan 0.000 0.485 235 A N 6.347 129.158 122.820 -0.015 0.000 1.997 235 A HA 0.170 4.485 4.320 -0.007 0.000 0.212 235 A C 0.751 178.282 177.584 -0.089 0.000 1.178 235 A CA 0.627 52.643 52.037 -0.034 0.000 0.698 235 A CB 0.138 19.119 19.000 -0.032 0.000 0.842 235 A HN 0.769 nan 8.150 nan 0.000 0.458 236 N N -0.800 117.775 118.700 -0.207 0.000 2.371 236 N HA 0.486 5.221 4.740 -0.007 0.000 0.280 236 N C -1.885 173.335 175.510 -0.482 0.000 1.084 236 N CA -0.222 52.599 53.050 -0.382 0.000 0.892 236 N CB 1.932 40.075 38.487 -0.573 0.000 1.653 236 N HN 0.121 nan 8.380 nan 0.000 0.480 237 I N 1.966 122.321 120.570 -0.358 0.000 2.500 237 I HA 0.317 4.482 4.170 -0.007 0.000 0.286 237 I C -0.936 175.173 176.117 -0.013 0.000 1.063 237 I CA -0.464 60.698 61.300 -0.230 0.000 1.062 237 I CB 1.595 39.549 38.000 -0.076 0.000 1.223 237 I HN 0.372 nan 8.210 nan 0.000 0.435 238 H N 4.638 123.726 119.070 0.029 0.000 2.667 238 H HA 0.834 5.386 4.556 -0.007 0.000 0.353 238 H C -0.747 174.642 175.328 0.102 0.000 1.072 238 H CA -1.012 55.095 56.048 0.097 0.000 1.214 238 H CB 2.483 32.355 29.762 0.183 0.000 1.600 238 H HN 0.723 nan 8.280 nan 0.000 0.527 239 A N 2.317 125.257 122.820 0.200 0.000 2.547 239 A HA 0.728 5.043 4.320 -0.007 0.000 0.297 239 A C -0.025 177.614 177.584 0.092 0.000 1.056 239 A CA -0.043 52.075 52.037 0.135 0.000 0.688 239 A CB 1.518 20.580 19.000 0.102 0.000 1.282 239 A HN 1.173 nan 8.150 nan 0.000 0.400 240 G N 0.024 108.870 108.800 0.077 0.000 2.655 240 G HA2 0.135 4.091 3.960 -0.007 0.000 0.680 240 G HA3 0.135 4.091 3.960 -0.007 0.000 0.680 240 G C 0.495 175.418 174.900 0.039 0.000 1.302 240 G CA 0.275 45.406 45.100 0.052 0.000 0.872 240 G HN 1.388 nan 8.290 nan 0.000 0.540 241 T N 0.847 115.417 114.554 0.026 0.000 3.043 241 T HA 0.309 4.655 4.350 -0.007 0.000 0.263 241 T C 1.790 176.493 174.700 0.006 0.000 1.094 241 T CA 1.726 63.836 62.100 0.017 0.000 1.127 241 T CB -0.468 68.409 68.868 0.015 0.000 0.905 241 T HN 1.348 nan 8.240 nan 0.000 0.490 242 G N 0.292 109.095 108.800 0.004 0.000 2.634 242 G HA2 0.361 4.316 3.960 -0.007 0.000 0.255 242 G HA3 0.361 4.316 3.960 -0.007 0.000 0.255 242 G C 0.236 175.120 174.900 -0.027 0.000 1.205 242 G CA -0.122 44.974 45.100 -0.007 0.000 0.884 242 G HN 0.240 nan 8.290 nan 0.000 0.549 243 S N -0.064 115.617 115.700 -0.032 0.000 3.698 243 S HA -0.213 4.253 4.470 -0.007 0.000 0.338 243 S C 0.836 175.399 174.600 -0.061 0.000 1.089 243 S CA 0.770 58.937 58.200 -0.055 0.000 0.991 243 S CB -1.468 61.676 63.200 -0.093 0.000 0.909 243 S HN 1.091 nan 8.310 nan 0.000 0.485 244 N N -0.343 118.336 118.700 -0.034 0.000 2.714 244 N HA -0.181 4.554 4.740 -0.007 0.000 0.250 244 N C -0.351 175.142 175.510 -0.028 0.000 1.117 244 N CA 1.164 54.198 53.050 -0.026 0.000 0.719 244 N CB -1.359 37.115 38.487 -0.022 0.000 1.081 244 N HN 0.820 nan 8.380 nan 0.000 0.557 245 N N 0.882 119.562 118.700 -0.033 0.000 2.452 245 N HA 0.104 4.840 4.740 -0.007 0.000 0.266 245 N C 1.260 176.777 175.510 0.011 0.000 1.209 245 N CA 0.278 53.319 53.050 -0.015 0.000 0.929 245 N CB 0.825 39.312 38.487 0.001 0.000 1.063 245 N HN 0.151 nan 8.380 nan 0.000 0.472 246 V N 2.147 122.073 119.914 0.020 0.000 3.649 246 V HA 0.190 4.305 4.120 -0.007 0.000 0.275 246 V C 0.916 177.022 176.094 0.021 0.000 1.281 246 V CA 0.546 62.855 62.300 0.015 0.000 1.143 246 V CB -0.928 30.898 31.823 0.004 0.000 0.892 246 V HN 0.595 nan 8.190 nan 0.000 0.441 247 I N -2.453 118.145 120.570 0.046 0.000 2.954 247 I HA 0.499 4.664 4.170 -0.007 0.000 0.312 247 I C -1.673 174.493 176.117 0.082 0.000 1.391 247 I CA -1.953 59.382 61.300 0.057 0.000 0.906 247 I CB 1.192 39.235 38.000 0.071 0.000 2.079 247 I HN -0.096 nan 8.210 nan 0.000 0.618 248 P HA -0.092 nan 4.420 nan 0.000 0.219 248 P C 1.400 178.742 177.300 0.070 0.000 1.150 248 P CA 1.319 64.457 63.100 0.064 0.000 0.814 248 P CB 0.387 32.112 31.700 0.041 0.000 0.787 249 A N -0.434 122.424 122.820 0.062 0.000 2.235 249 A HA 0.007 4.322 4.320 -0.007 0.000 0.208 249 A C 0.873 178.506 177.584 0.081 0.000 1.172 249 A CA 0.368 52.441 52.037 0.061 0.000 0.786 249 A CB -0.654 18.373 19.000 0.044 0.000 0.804 249 A HN 0.227 nan 8.150 nan 0.000 0.479 250 E N -0.914 119.352 120.200 0.109 0.000 2.221 250 E HA 0.472 4.818 4.350 -0.007 0.000 0.268 250 E C -1.413 175.284 176.600 0.161 0.000 0.933 250 E CA -0.989 55.500 56.400 0.148 0.000 0.809 250 E CB 1.865 31.690 29.700 0.209 0.000 1.190 250 E HN 0.171 nan 8.360 nan 0.000 0.406 251 L N 3.413 124.724 121.223 0.146 0.000 2.262 251 L HA 0.265 4.601 4.340 -0.007 0.000 0.288 251 L C -1.491 175.461 176.870 0.136 0.000 1.035 251 L CA -0.536 54.380 54.840 0.126 0.000 0.820 251 L CB 0.095 42.200 42.059 0.076 0.000 1.204 251 L HN 0.424 nan 8.230 nan 0.000 0.424 252 Y N 6.339 126.620 120.300 -0.031 0.000 2.330 252 Y HA 0.703 5.249 4.550 -0.006 0.000 0.336 252 Y C -0.917 174.858 175.900 -0.207 0.000 1.036 252 Y CA -1.520 56.446 58.100 -0.223 0.000 1.125 252 Y CB 0.923 39.260 38.460 -0.205 0.000 1.194 252 Y HN 0.549 nan 8.280 nan 0.000 0.469 253 I N 6.600 126.840 120.570 -0.551 0.000 2.478 253 I HA 0.301 4.466 4.170 -0.007 0.000 0.287 253 I C -0.911 174.865 176.117 -0.567 0.000 1.042 253 I CA -0.787 60.216 61.300 -0.495 0.000 1.067 253 I CB 2.028 39.976 38.000 -0.088 0.000 1.233 253 I HN 0.534 nan 8.210 nan 0.000 0.431 254 Q N 7.209 126.610 119.800 -0.665 0.000 2.322 254 Q HA 0.646 4.982 4.340 -0.007 0.000 0.265 254 Q C -1.715 174.218 176.000 -0.111 0.000 0.985 254 Q CA -0.640 54.911 55.803 -0.420 0.000 0.849 254 Q CB 1.738 30.223 28.738 -0.422 0.000 1.274 254 Q HN 0.592 nan 8.270 nan 0.000 0.449 255 F N 0.976 120.825 119.950 -0.169 0.000 2.613 255 F HA 0.640 5.163 4.527 -0.007 0.000 0.310 255 F C -1.267 174.523 175.800 -0.018 0.000 1.085 255 F CA -1.179 56.773 58.000 -0.080 0.000 0.945 255 F CB 1.388 40.358 39.000 -0.050 0.000 1.298 255 F HN 0.277 nan 8.300 nan 0.000 0.455 256 N N 2.099 120.871 118.700 0.120 0.000 2.284 256 N HA 0.596 5.331 4.740 -0.007 0.000 0.300 256 N C -1.733 173.865 175.510 0.148 0.000 1.047 256 N CA -0.505 52.587 53.050 0.070 0.000 0.821 256 N CB 2.669 41.195 38.487 0.065 0.000 1.337 256 N HN 0.587 nan 8.380 nan 0.000 0.482 257 L N 1.616 122.908 121.223 0.116 0.000 2.305 257 L HA 0.423 4.759 4.340 -0.007 0.000 0.284 257 L C 0.397 177.353 176.870 0.144 0.000 1.013 257 L CA -0.615 54.270 54.840 0.076 0.000 0.819 257 L CB 1.176 43.179 42.059 -0.094 0.000 1.227 257 L HN 0.289 nan 8.230 nan 0.000 0.417 258 R N 3.479 124.042 120.500 0.105 0.000 2.287 258 R HA 0.340 4.675 4.340 -0.007 0.000 0.327 258 R C -1.429 174.905 176.300 0.056 0.000 1.109 258 R CA -0.418 55.724 56.100 0.070 0.000 1.013 258 R CB -0.165 30.156 30.300 0.035 0.000 1.126 258 R HN 0.495 nan 8.270 nan 0.000 0.503 259 Y N 2.022 122.256 120.300 -0.111 0.000 2.409 259 Y HA 0.592 5.138 4.550 -0.008 0.000 0.339 259 Y C 0.187 175.946 175.900 -0.235 0.000 1.033 259 Y CA -1.639 56.368 58.100 -0.156 0.000 1.094 259 Y CB 0.440 38.788 38.460 -0.187 0.000 1.210 259 Y HN 0.554 nan 8.280 nan 0.000 0.456 260 C N 0.592 119.761 119.300 -0.218 0.000 2.478 260 C HA 0.506 4.961 4.460 -0.007 0.000 0.379 260 C C 1.786 176.534 174.990 -0.404 0.000 1.470 260 C CA 0.262 58.926 59.018 -0.589 0.000 2.066 260 C CB 0.844 28.274 27.740 -0.516 0.000 2.001 260 C HN 1.062 nan 8.230 nan 0.000 0.550 261 T N -1.638 112.588 114.554 -0.547 0.000 3.118 261 T HA -0.018 4.328 4.350 -0.007 0.000 0.260 261 T C 1.124 175.803 174.700 -0.035 0.000 1.139 261 T CA 1.025 62.999 62.100 -0.209 0.000 1.085 261 T CB -0.459 68.332 68.868 -0.128 0.000 0.934 261 T HN 0.760 nan 8.240 nan 0.000 0.518 262 E N 1.432 121.620 120.200 -0.021 0.000 2.265 262 E HA 0.027 4.372 4.350 -0.007 0.000 0.196 262 E C 1.239 177.885 176.600 0.076 0.000 0.996 262 E CA 0.525 56.954 56.400 0.048 0.000 0.832 262 E CB -0.229 29.507 29.700 0.059 0.000 0.756 262 E HN 0.729 nan 8.360 nan 0.000 0.491 263 V N -2.590 117.381 119.914 0.095 0.000 3.141 263 V HA 0.743 4.859 4.120 -0.007 0.000 0.312 263 V C -0.061 176.093 176.094 0.100 0.000 1.157 263 V CA -0.635 61.725 62.300 0.100 0.000 1.041 263 V CB 1.937 33.829 31.823 0.116 0.000 1.071 263 V HN 0.041 nan 8.190 nan 0.000 0.441 264 T N -1.938 112.613 114.554 -0.006 0.000 2.926 264 T HA 0.416 4.762 4.350 -0.007 0.000 0.289 264 T C 0.664 175.168 174.700 -0.328 0.000 1.054 264 T CA 0.153 62.225 62.100 -0.046 0.000 1.015 264 T CB 1.700 70.561 68.868 -0.011 0.000 1.167 264 T HN 0.947 nan 8.240 nan 0.000 0.526 265 D N 0.254 120.443 120.400 -0.352 0.000 2.182 265 D HA -0.203 4.433 4.640 -0.007 0.000 0.201 265 D C 1.373 177.432 176.300 -0.403 0.000 0.986 265 D CA 1.221 54.938 54.000 -0.473 0.000 0.847 265 D CB -0.111 40.519 40.800 -0.284 0.000 0.942 265 D HN 0.566 nan 8.370 nan 0.000 0.467 266 E N 1.022 121.077 120.200 -0.243 0.000 2.072 266 E HA -0.049 4.296 4.350 -0.007 0.000 0.191 266 E C 2.336 178.839 176.600 -0.163 0.000 0.985 266 E CA 0.509 56.794 56.400 -0.192 0.000 0.801 266 E CB -0.414 29.224 29.700 -0.103 0.000 0.750 266 E HN 0.408 nan 8.360 nan 0.000 0.452 267 I N 0.124 120.626 120.570 -0.113 0.000 2.226 267 I HA -0.273 3.892 4.170 -0.007 0.000 0.245 267 I C 2.231 178.345 176.117 -0.005 0.000 1.100 267 I CA 0.932 62.219 61.300 -0.022 0.000 1.374 267 I CB -0.249 37.778 38.000 0.046 0.000 1.057 267 I HN 0.130 nan 8.210 nan 0.000 0.413 268 I N 0.665 121.122 120.570 -0.187 0.000 2.163 268 I HA -0.332 3.834 4.170 -0.007 0.000 0.243 268 I C 2.483 178.452 176.117 -0.246 0.000 1.085 268 I CA 1.676 62.796 61.300 -0.301 0.000 1.347 268 I CB -0.358 37.229 38.000 -0.689 0.000 1.044 268 I HN 0.151 nan 8.210 nan 0.000 0.408 269 K N 0.244 120.332 120.400 -0.520 0.000 2.025 269 K HA -0.184 4.131 4.320 -0.007 0.000 0.207 269 K C 2.188 178.761 176.600 -0.046 0.000 1.049 269 K CA 1.273 57.242 56.287 -0.530 0.000 0.933 269 K CB -0.215 31.833 32.500 -0.753 0.000 0.714 269 K HN 0.349 nan 8.250 nan 0.000 0.438 270 Q N 0.793 120.565 119.800 -0.046 0.000 2.061 270 Q HA -0.216 4.119 4.340 -0.007 0.000 0.204 270 Q C 2.127 178.176 176.000 0.082 0.000 0.984 270 Q CA 1.483 57.307 55.803 0.035 0.000 0.846 270 Q CB -0.093 28.653 28.738 0.013 0.000 0.902 270 Q HN 0.037 nan 8.270 nan 0.000 0.421 271 K N 0.593 121.061 120.400 0.113 0.000 2.057 271 K HA -0.107 4.208 4.320 -0.007 0.000 0.207 271 K C 1.799 178.476 176.600 0.128 0.000 1.049 271 K CA 1.057 57.397 56.287 0.088 0.000 0.931 271 K CB -0.412 32.170 32.500 0.137 0.000 0.714 271 K HN 0.019 nan 8.250 nan 0.000 0.440 272 V N 0.935 121.031 119.914 0.304 0.000 2.295 272 V HA -0.227 3.889 4.120 -0.007 0.000 0.246 272 V C 2.354 178.590 176.094 0.236 0.000 1.049 272 V CA 1.958 64.487 62.300 0.381 0.000 1.024 272 V CB -0.918 31.301 31.823 0.660 0.000 0.648 272 V HN 0.483 nan 8.190 nan 0.000 0.447 273 A N -0.249 122.709 122.820 0.231 0.000 1.908 273 A HA -0.272 4.044 4.320 -0.007 0.000 0.218 273 A C 2.141 179.788 177.584 0.106 0.000 1.181 273 A CA 2.036 54.185 52.037 0.187 0.000 0.627 273 A CB -0.513 18.637 19.000 0.250 0.000 0.818 273 A HN 0.646 nan 8.150 nan 0.000 0.445 274 E N -0.573 119.673 120.200 0.077 0.000 2.085 274 E HA -0.208 4.137 4.350 -0.007 0.000 0.194 274 E C 2.109 178.708 176.600 -0.001 0.000 0.994 274 E CA 1.609 58.023 56.400 0.024 0.000 0.801 274 E CB -0.313 29.378 29.700 -0.015 0.000 0.743 274 E HN 0.675 nan 8.360 nan 0.000 0.453 275 M N 0.364 119.979 119.600 0.024 0.000 2.117 275 M HA -0.155 4.320 4.480 -0.007 0.000 0.262 275 M C 2.347 178.727 176.300 0.133 0.000 1.065 275 M CA 1.277 56.623 55.300 0.076 0.000 1.114 275 M CB -0.276 32.426 32.600 0.170 0.000 1.361 275 M HN 0.122 nan 8.290 nan 0.000 0.408 276 L N -0.050 121.180 121.223 0.011 0.000 2.012 276 L HA -0.230 4.106 4.340 -0.007 0.000 0.210 276 L C 2.311 179.170 176.870 -0.018 0.000 1.073 276 L CA 1.478 56.204 54.840 -0.191 0.000 0.748 276 L CB -0.630 41.027 42.059 -0.671 0.000 0.891 276 L HN 0.319 nan 8.230 nan 0.000 0.431 277 E N 0.147 120.362 120.200 0.026 0.000 2.085 277 E HA -0.268 4.078 4.350 -0.007 0.000 0.194 277 E C 2.138 178.727 176.600 -0.019 0.000 0.994 277 E CA 1.374 57.804 56.400 0.050 0.000 0.801 277 E CB -0.005 29.727 29.700 0.052 0.000 0.743 277 E HN 0.334 nan 8.360 nan 0.000 0.453 278 K N -0.259 120.072 120.400 -0.115 0.000 2.281 278 K HA -0.123 4.192 4.320 -0.007 0.000 0.203 278 K C 1.285 177.679 176.600 -0.343 0.000 1.046 278 K CA 0.933 57.068 56.287 -0.254 0.000 0.938 278 K CB 0.044 32.320 32.500 -0.373 0.000 0.737 278 K HN 0.239 nan 8.250 nan 0.000 0.458 279 H N -0.603 118.484 119.070 0.028 0.000 2.542 279 H HA 0.106 4.657 4.556 -0.007 0.000 0.283 279 H C 0.061 175.410 175.328 0.035 0.000 1.059 279 H CA -0.146 55.921 56.048 0.031 0.000 1.162 279 H CB 0.217 29.997 29.762 0.030 0.000 1.539 279 H HN 0.116 nan 8.280 nan 0.000 0.543 280 N N 1.169 119.931 118.700 0.103 0.000 2.707 280 N HA -0.194 4.541 4.740 -0.007 0.000 0.253 280 N C -0.810 174.766 175.510 0.110 0.000 0.998 280 N CA 0.224 53.331 53.050 0.095 0.000 0.751 280 N CB -1.562 36.970 38.487 0.075 0.000 0.920 280 N HN 0.374 nan 8.380 nan 0.000 0.539 281 L N 0.429 121.728 121.223 0.126 0.000 2.312 281 L HA 0.279 4.614 4.340 -0.007 0.000 0.281 281 L C 0.902 177.890 176.870 0.197 0.000 1.070 281 L CA -0.539 54.372 54.840 0.120 0.000 0.805 281 L CB 0.925 43.004 42.059 0.035 0.000 1.174 281 L HN -0.016 nan 8.230 nan 0.000 0.434 282 K N 4.095 124.580 120.400 0.142 0.000 2.276 282 K HA 0.445 4.760 4.320 -0.007 0.000 0.285 282 K C -1.202 175.500 176.600 0.170 0.000 1.062 282 K CA -0.381 55.971 56.287 0.108 0.000 0.918 282 K CB 0.883 33.414 32.500 0.052 0.000 1.055 282 K HN 0.465 nan 8.250 nan 0.000 0.477 283 Y N -0.281 120.021 120.300 0.004 0.000 2.624 283 Y HA 0.487 5.032 4.550 -0.008 0.000 0.334 283 Y C -1.437 174.485 175.900 0.037 0.000 1.155 283 Y CA -1.567 56.542 58.100 0.015 0.000 1.046 283 Y CB 1.234 39.671 38.460 -0.038 0.000 1.316 283 Y HN 0.564 nan 8.280 nan 0.000 0.457 284 R N 3.084 123.680 120.500 0.160 0.000 2.740 284 R HA 0.882 5.218 4.340 -0.007 0.000 0.282 284 R C -2.061 174.433 176.300 0.323 0.000 0.969 284 R CA -0.999 55.159 56.100 0.097 0.000 0.918 284 R CB 2.774 33.086 30.300 0.020 0.000 1.175 284 R HN 0.973 nan 8.270 nan 0.000 0.464 285 I N 1.003 121.711 120.570 0.231 0.000 2.607 285 I HA 0.306 4.472 4.170 -0.007 0.000 0.290 285 I C -1.222 174.891 176.117 -0.007 0.000 1.129 285 I CA -0.598 60.766 61.300 0.108 0.000 1.042 285 I CB 2.434 40.503 38.000 0.116 0.000 1.242 285 I HN 0.770 nan 8.210 nan 0.000 0.421 286 E N 6.040 126.176 120.200 -0.106 0.000 2.187 286 E HA 0.331 4.677 4.350 -0.007 0.000 0.268 286 E C -1.945 174.531 176.600 -0.206 0.000 0.896 286 E CA -0.566 55.804 56.400 -0.050 0.000 0.766 286 E CB 1.785 31.508 29.700 0.038 0.000 1.142 286 E HN 0.423 nan 8.360 nan 0.000 0.408 287 W N 1.938 123.253 121.300 0.025 0.000 2.573 287 W HA 0.329 4.985 4.660 -0.006 0.000 0.326 287 W C 0.081 176.588 176.519 -0.020 0.000 1.049 287 W CA -0.623 56.710 57.345 -0.020 0.000 1.220 287 W CB 1.377 30.828 29.460 -0.015 0.000 1.373 287 W HN 0.369 nan 8.180 nan 0.000 0.507 288 N N 3.293 122.134 118.700 0.234 0.000 2.573 288 N HA 0.256 4.991 4.740 -0.007 0.000 0.262 288 N C -2.069 173.525 175.510 0.139 0.000 1.029 288 N CA -0.566 52.565 53.050 0.135 0.000 0.882 288 N CB 0.861 39.389 38.487 0.068 0.000 1.204 288 N HN 0.425 nan 8.380 nan 0.000 0.519 289 L N 3.680 124.976 121.223 0.121 0.000 2.268 289 L HA 0.409 4.744 4.340 -0.007 0.000 0.289 289 L C 1.048 177.990 176.870 0.119 0.000 1.064 289 L CA 0.316 55.228 54.840 0.120 0.000 0.824 289 L CB 0.453 42.562 42.059 0.083 0.000 1.202 289 L HN 0.695 nan 8.230 nan 0.000 0.433 290 S N 2.161 117.960 115.700 0.165 0.000 2.475 290 S HA 0.486 4.952 4.470 -0.007 0.000 0.224 290 S C 0.736 175.537 174.600 0.336 0.000 1.042 290 S CA 0.228 58.534 58.200 0.176 0.000 0.935 290 S CB 0.159 63.450 63.200 0.152 0.000 0.801 290 S HN 0.707 nan 8.310 nan 0.000 0.509 291 G N 0.441 109.435 108.800 0.324 0.000 2.667 291 G HA2 0.607 4.563 3.960 -0.007 0.000 0.298 291 G HA3 0.607 4.563 3.960 -0.007 0.000 0.298 291 G C -1.652 173.320 174.900 0.120 0.000 1.377 291 G CA -0.817 44.439 45.100 0.259 0.000 0.964 291 G HN 0.137 nan 8.290 nan 0.000 0.493 292 K N 1.460 121.904 120.400 0.073 0.000 2.156 292 K HA 0.536 4.851 4.320 -0.007 0.000 0.250 292 K C -2.336 174.210 176.600 -0.090 0.000 0.955 292 K CA -1.752 54.530 56.287 -0.008 0.000 0.855 292 K CB 2.748 35.287 32.500 0.066 0.000 1.101 292 K HN 0.308 nan 8.250 nan 0.000 0.434 293 P HA 0.099 nan 4.420 nan 0.000 0.272 293 P C -1.028 176.291 177.300 0.031 0.000 1.230 293 P CA -0.053 62.877 63.100 -0.284 0.000 0.788 293 P CB 0.274 31.640 31.700 -0.558 0.000 0.949 294 F N -0.295 119.655 119.950 -0.000 0.000 2.601 294 F HA 0.723 5.245 4.527 -0.008 0.000 0.309 294 F C -1.897 174.021 175.800 0.197 0.000 1.089 294 F CA -1.520 56.518 58.000 0.064 0.000 0.940 294 F CB 1.391 40.410 39.000 0.032 0.000 1.273 294 F HN 0.104 nan 8.300 nan 0.000 0.450 295 L N 2.463 123.851 121.223 0.274 0.000 2.504 295 L HA 0.500 4.836 4.340 -0.007 0.000 0.265 295 L C -0.847 176.083 176.870 0.100 0.000 0.975 295 L CA -0.022 54.892 54.840 0.123 0.000 0.864 295 L CB 1.832 43.936 42.059 0.075 0.000 1.212 295 L HN 0.838 nan 8.230 nan 0.000 0.416 296 T N 5.008 119.641 114.554 0.132 0.000 2.727 296 T HA 0.332 4.678 4.350 -0.007 0.000 0.295 296 T C 0.261 174.937 174.700 -0.039 0.000 0.915 296 T CA -0.399 61.743 62.100 0.071 0.000 1.066 296 T CB 0.158 69.090 68.868 0.107 0.000 0.891 296 T HN 0.289 nan 8.240 nan 0.000 0.516 297 K N 3.624 123.988 120.400 -0.060 0.000 2.102 297 K HA 0.371 4.687 4.320 -0.007 0.000 0.244 297 K C -2.343 174.219 176.600 -0.063 0.000 1.021 297 K CA -2.482 53.741 56.287 -0.106 0.000 0.913 297 K CB 0.008 32.453 32.500 -0.091 0.000 1.062 297 K HN 0.239 nan 8.250 nan 0.000 0.485 298 P HA 0.076 nan 4.420 nan 0.000 0.264 298 P C -0.129 177.150 177.300 -0.035 0.000 1.183 298 P CA 0.627 63.701 63.100 -0.044 0.000 0.763 298 P CB 0.422 32.102 31.700 -0.033 0.000 0.807 299 G N 1.366 110.141 108.800 -0.042 0.000 2.351 299 G HA2 0.001 3.956 3.960 -0.007 0.000 0.279 299 G HA3 0.001 3.956 3.960 -0.007 0.000 0.279 299 G C 0.360 175.217 174.900 -0.070 0.000 1.297 299 G CA -0.314 44.763 45.100 -0.039 0.000 0.886 299 G HN 0.387 nan 8.290 nan 0.000 0.493 300 K N -0.930 119.422 120.400 -0.080 0.000 2.015 300 K HA -0.135 4.181 4.320 -0.007 0.000 0.216 300 K C 2.570 179.018 176.600 -0.253 0.000 1.052 300 K CA 2.295 58.491 56.287 -0.151 0.000 0.937 300 K CB -0.325 32.089 32.500 -0.144 0.000 0.719 300 K HN 0.282 nan 8.250 nan 0.000 0.446 301 L N 0.981 122.012 121.223 -0.320 0.000 1.994 301 L HA -0.130 4.206 4.340 -0.007 0.000 0.208 301 L C 2.143 178.905 176.870 -0.181 0.000 1.071 301 L CA 1.472 56.101 54.840 -0.352 0.000 0.745 301 L CB -0.824 41.064 42.059 -0.284 0.000 0.892 301 L HN 0.277 nan 8.230 nan 0.000 0.431 302 L N -0.436 120.719 121.223 -0.113 0.000 2.083 302 L HA -0.179 4.157 4.340 -0.007 0.000 0.209 302 L C 2.002 178.820 176.870 -0.086 0.000 1.083 302 L CA 1.714 56.508 54.840 -0.076 0.000 0.752 302 L CB -0.917 41.111 42.059 -0.053 0.000 0.899 302 L HN 0.316 nan 8.230 nan 0.000 0.433 303 D N -1.123 119.221 120.400 -0.093 0.000 2.144 303 D HA -0.149 4.487 4.640 -0.007 0.000 0.200 303 D C 2.429 178.669 176.300 -0.101 0.000 0.978 303 D CA 1.452 55.400 54.000 -0.086 0.000 0.833 303 D CB -0.234 40.520 40.800 -0.077 0.000 0.961 303 D HN 0.521 nan 8.370 nan 0.000 0.470 304 S N 0.248 115.872 115.700 -0.126 0.000 2.368 304 S HA -0.171 4.295 4.470 -0.007 0.000 0.225 304 S C 2.031 176.563 174.600 -0.113 0.000 1.030 304 S CA 0.679 58.802 58.200 -0.127 0.000 0.999 304 S CB -0.378 62.719 63.200 -0.171 0.000 0.844 304 S HN 0.215 nan 8.310 nan 0.000 0.459 305 I N 2.140 122.641 120.570 -0.115 0.000 2.400 305 I HA -0.013 4.153 4.170 -0.007 0.000 0.248 305 I C 2.284 178.289 176.117 -0.187 0.000 1.109 305 I CA 1.393 62.611 61.300 -0.137 0.000 1.425 305 I CB -0.913 37.027 38.000 -0.100 0.000 1.094 305 I HN 0.252 nan 8.210 nan 0.000 0.425 306 T N 0.211 114.679 114.554 -0.143 0.000 2.665 306 T HA -0.179 4.166 4.350 -0.007 0.000 0.268 306 T C 2.028 176.654 174.700 -0.123 0.000 1.035 306 T CA 2.064 64.084 62.100 -0.133 0.000 1.151 306 T CB -0.471 68.343 68.868 -0.091 0.000 0.862 306 T HN 0.351 nan 8.240 nan 0.000 0.438 307 S N 1.274 116.913 115.700 -0.102 0.000 2.382 307 S HA 0.000 4.466 4.470 -0.007 0.000 0.228 307 S C 2.599 177.143 174.600 -0.093 0.000 1.027 307 S CA 0.872 59.022 58.200 -0.084 0.000 0.991 307 S CB -0.585 62.574 63.200 -0.069 0.000 0.823 307 S HN 0.598 nan 8.310 nan 0.000 0.469 308 A N 1.355 124.108 122.820 -0.113 0.000 1.940 308 A HA -0.074 4.241 4.320 -0.007 0.000 0.219 308 A C 2.054 179.551 177.584 -0.146 0.000 1.176 308 A CA 1.295 53.265 52.037 -0.113 0.000 0.631 308 A CB -0.650 18.281 19.000 -0.116 0.000 0.814 308 A HN 0.505 nan 8.150 nan 0.000 0.446 309 I N -0.931 119.511 120.570 -0.214 0.000 2.333 309 I HA -0.180 3.986 4.170 -0.007 0.000 0.246 309 I C 2.432 178.469 176.117 -0.133 0.000 1.106 309 I CA 1.178 62.337 61.300 -0.235 0.000 1.411 309 I CB -0.380 37.410 38.000 -0.351 0.000 1.082 309 I HN 0.384 nan 8.210 nan 0.000 0.420 310 E N 0.825 120.959 120.200 -0.110 0.000 2.085 310 E HA -0.252 4.093 4.350 -0.007 0.000 0.194 310 E C 2.050 178.618 176.600 -0.054 0.000 0.994 310 E CA 1.332 57.690 56.400 -0.071 0.000 0.801 310 E CB -0.034 29.629 29.700 -0.062 0.000 0.743 310 E HN 0.486 nan 8.360 nan 0.000 0.453 311 E N -0.146 120.021 120.200 -0.054 0.000 2.031 311 E HA -0.144 4.202 4.350 -0.007 0.000 0.193 311 E C 2.159 178.743 176.600 -0.027 0.000 0.994 311 E CA 1.675 58.055 56.400 -0.034 0.000 0.800 311 E CB 0.030 29.714 29.700 -0.026 0.000 0.752 311 E HN 0.184 nan 8.360 nan 0.000 0.447 312 T N 1.247 115.779 114.554 -0.037 0.000 2.732 312 T HA -0.071 4.275 4.350 -0.007 0.000 0.261 312 T C 2.055 176.740 174.700 -0.024 0.000 1.040 312 T CA 1.424 63.509 62.100 -0.026 0.000 1.145 312 T CB -0.092 68.755 68.868 -0.035 0.000 0.866 312 T HN 0.311 nan 8.240 nan 0.000 0.427 313 I N -2.249 118.301 120.570 -0.033 0.000 4.139 313 I HA 0.582 4.748 4.170 -0.007 0.000 0.335 313 I C 1.258 177.362 176.117 -0.021 0.000 1.327 313 I CA 0.074 61.361 61.300 -0.021 0.000 1.112 313 I CB 0.208 38.201 38.000 -0.012 0.000 1.058 313 I HN 0.354 nan 8.210 nan 0.000 0.396 314 G N 2.726 111.509 108.800 -0.028 0.000 2.149 314 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.235 314 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.235 314 G C -0.234 174.652 174.900 -0.024 0.000 1.018 314 G CA 0.508 45.594 45.100 -0.024 0.000 0.728 314 G HN 0.559 nan 8.290 nan 0.000 0.508 315 I N -0.065 120.486 120.570 -0.031 0.000 2.785 315 I HA 0.671 4.837 4.170 -0.007 0.000 0.302 315 I C -0.369 175.723 176.117 -0.041 0.000 1.069 315 I CA -0.846 60.438 61.300 -0.027 0.000 1.045 315 I CB 2.070 40.060 38.000 -0.017 0.000 1.236 315 I HN 0.002 nan 8.210 nan 0.000 0.429 316 T N 7.122 121.656 114.554 -0.033 0.000 2.758 316 T HA 0.431 4.777 4.350 -0.007 0.000 0.285 316 T C -2.544 172.135 174.700 -0.034 0.000 0.981 316 T CA -1.004 61.072 62.100 -0.041 0.000 0.965 316 T CB 1.105 69.954 68.868 -0.031 0.000 0.927 316 T HN 0.374 nan 8.240 nan 0.000 0.448 317 P HA 0.177 nan 4.420 nan 0.000 0.271 317 P C -0.374 176.919 177.300 -0.011 0.000 1.220 317 P CA -0.575 62.510 63.100 -0.025 0.000 0.768 317 P CB 0.652 32.317 31.700 -0.058 0.000 0.848 318 K N 2.100 122.503 120.400 0.005 0.000 2.218 318 K HA 0.558 4.874 4.320 -0.007 0.000 0.276 318 K C -0.333 176.274 176.600 0.012 0.000 1.022 318 K CA -0.803 55.488 56.287 0.006 0.000 0.946 318 K CB 0.788 33.292 32.500 0.007 0.000 1.000 318 K HN 0.378 nan 8.250 nan 0.000 0.468 319 A N 3.656 126.480 122.820 0.006 0.000 2.362 319 A HA 0.232 4.548 4.320 -0.007 0.000 0.276 319 A C -0.780 176.801 177.584 -0.005 0.000 1.153 319 A CA -0.461 51.577 52.037 0.002 0.000 0.813 319 A CB 0.129 19.122 19.000 -0.011 0.000 1.081 319 A HN 0.879 nan 8.150 nan 0.000 0.507 320 E N 0.771 120.963 120.200 -0.013 0.000 2.343 320 E HA 0.514 4.860 4.350 -0.007 0.000 0.270 320 E C -0.979 175.567 176.600 -0.090 0.000 0.895 320 E CA -0.749 55.627 56.400 -0.042 0.000 0.767 320 E CB 2.269 31.956 29.700 -0.021 0.000 1.248 320 E HN 0.562 nan 8.360 nan 0.000 0.440 321 T N 0.955 115.418 114.554 -0.152 0.000 2.859 321 T HA 0.588 4.934 4.350 -0.007 0.000 0.281 321 T C 0.226 174.848 174.700 -0.129 0.000 1.005 321 T CA 0.263 62.223 62.100 -0.234 0.000 1.025 321 T CB 1.336 69.919 68.868 -0.475 0.000 0.977 321 T HN 0.805 nan 8.240 nan 0.000 0.458 322 G N 1.475 110.214 108.800 -0.102 0.000 2.692 322 G HA2 0.299 4.255 3.960 -0.007 0.000 0.248 322 G HA3 0.299 4.255 3.960 -0.007 0.000 0.248 322 G C 0.264 175.145 174.900 -0.030 0.000 1.340 322 G CA -0.245 44.826 45.100 -0.048 0.000 0.896 322 G HN 2.021 nan 8.290 nan 0.000 0.570 323 G N -1.848 106.939 108.800 -0.021 0.000 3.019 323 G HA2 0.523 4.479 3.960 -0.007 0.000 0.686 323 G HA3 0.523 4.479 3.960 -0.007 0.000 0.686 323 G C 1.570 176.460 174.900 -0.018 0.000 1.056 323 G CA 0.568 45.657 45.100 -0.019 0.000 0.774 323 G HN 3.175 nan 8.290 nan 0.000 0.583 324 G N 0.965 109.745 108.800 -0.032 0.000 2.581 324 G HA2 0.335 4.290 3.960 -0.007 0.000 0.291 324 G HA3 0.335 4.290 3.960 -0.007 0.000 0.291 324 G C 0.765 175.654 174.900 -0.018 0.000 1.277 324 G CA 1.721 46.794 45.100 -0.045 0.000 0.959 324 G HN 3.043 nan 8.290 nan 0.000 0.554 325 T N -3.295 111.261 114.554 0.003 0.000 2.896 325 T HA 0.888 5.233 4.350 -0.007 0.000 0.297 325 T C -0.249 174.480 174.700 0.049 0.000 1.108 325 T CA 0.787 62.900 62.100 0.021 0.000 1.004 325 T CB 1.872 70.762 68.868 0.037 0.000 1.159 325 T HN 2.623 nan 8.240 nan 0.000 0.499 326 S N -0.008 115.708 115.700 0.026 0.000 2.615 326 S HA 0.442 4.908 4.470 -0.007 0.000 0.268 326 S C -1.185 173.393 174.600 -0.038 0.000 1.146 326 S CA -0.711 57.523 58.200 0.056 0.000 0.818 326 S CB 1.302 64.562 63.200 0.101 0.000 1.111 326 S HN 0.577 nan 8.310 nan 0.000 0.465 327 D N 0.823 121.243 120.400 0.033 0.000 2.328 327 D HA 0.236 4.872 4.640 -0.007 0.000 0.221 327 D C 1.829 178.112 176.300 -0.029 0.000 1.072 327 D CA 0.879 54.878 54.000 -0.001 0.000 0.850 327 D CB -0.390 40.581 40.800 0.286 0.000 0.922 327 D HN 0.700 nan 8.370 nan 0.000 0.516 328 G N 2.107 110.917 108.800 0.017 0.000 2.574 328 G HA2 -0.382 3.574 3.960 -0.007 0.000 0.220 328 G HA3 -0.382 3.574 3.960 -0.007 0.000 0.220 328 G C 1.605 176.552 174.900 0.078 0.000 1.173 328 G CA 1.201 46.338 45.100 0.061 0.000 0.772 328 G HN 0.422 nan 8.290 nan 0.000 0.585 329 R N -0.850 119.714 120.500 0.107 0.000 2.152 329 R HA 0.062 4.398 4.340 -0.007 0.000 0.232 329 R C 2.174 178.510 176.300 0.060 0.000 1.117 329 R CA 1.518 57.668 56.100 0.084 0.000 0.981 329 R CB -0.659 29.586 30.300 -0.090 0.000 0.870 329 R HN 0.337 nan 8.270 nan 0.000 0.451 330 F N 1.371 121.367 119.950 0.076 0.000 2.259 330 F HA 0.099 4.622 4.527 -0.006 0.000 0.298 330 F C 2.044 177.841 175.800 -0.006 0.000 1.088 330 F CA 0.106 58.127 58.000 0.034 0.000 1.358 330 F CB -0.358 38.663 39.000 0.035 0.000 1.040 330 F HN -0.078 nan 8.300 nan 0.000 0.505 331 I N -0.339 120.311 120.570 0.135 0.000 2.406 331 I HA -0.116 4.049 4.170 -0.007 0.000 0.249 331 I C 2.478 178.572 176.117 -0.039 0.000 1.122 331 I CA 0.942 62.250 61.300 0.013 0.000 1.431 331 I CB -0.679 37.302 38.000 -0.031 0.000 1.087 331 I HN 0.028 nan 8.210 nan 0.000 0.424 332 A N 0.667 123.456 122.820 -0.051 0.000 2.121 332 A HA -0.154 4.162 4.320 -0.007 0.000 0.218 332 A C 2.212 179.810 177.584 0.024 0.000 1.154 332 A CA 0.962 52.974 52.037 -0.041 0.000 0.679 332 A CB -0.651 18.377 19.000 0.047 0.000 0.795 332 A HN 0.405 nan 8.150 nan 0.000 0.458 333 L N -0.067 121.188 121.223 0.054 0.000 2.187 333 L HA -0.128 4.208 4.340 -0.007 0.000 0.213 333 L C 2.271 179.148 176.870 0.011 0.000 1.100 333 L CA 2.316 57.188 54.840 0.054 0.000 0.765 333 L CB -0.371 41.736 42.059 0.080 0.000 0.904 333 L HN 0.663 nan 8.230 nan 0.000 0.437 334 M N -3.695 115.894 119.600 -0.018 0.000 2.428 334 M HA 0.442 4.917 4.480 -0.007 0.000 0.239 334 M C 1.266 177.537 176.300 -0.048 0.000 1.121 334 M CA 0.722 55.995 55.300 -0.045 0.000 1.019 334 M CB 0.252 32.805 32.600 -0.079 0.000 1.485 334 M HN 0.134 nan 8.290 nan 0.000 0.484 335 G N 1.014 109.792 108.800 -0.037 0.000 2.176 335 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.232 335 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.232 335 G C 0.269 175.131 174.900 -0.063 0.000 0.986 335 G CA -0.023 45.054 45.100 -0.038 0.000 0.643 335 G HN 0.975 nan 8.290 nan 0.000 0.522 336 A N 0.113 122.882 122.820 -0.085 0.000 2.520 336 A HA 0.497 4.812 4.320 -0.007 0.000 0.235 336 A C 0.531 178.055 177.584 -0.100 0.000 1.065 336 A CA 0.645 52.617 52.037 -0.108 0.000 0.764 336 A CB 0.211 19.142 19.000 -0.115 0.000 1.002 336 A HN 0.528 nan 8.150 nan 0.000 0.502 337 E N 0.267 120.436 120.200 -0.052 0.000 2.249 337 E HA 0.471 4.816 4.350 -0.007 0.000 0.280 337 E C -1.072 175.471 176.600 -0.095 0.000 1.016 337 E CA -0.472 55.923 56.400 -0.008 0.000 0.830 337 E CB 1.537 31.326 29.700 0.149 0.000 1.081 337 E HN 0.357 nan 8.360 nan 0.000 0.395 338 V N 3.298 123.055 119.914 -0.261 0.000 2.656 338 V HA 0.412 4.528 4.120 -0.007 0.000 0.307 338 V C -0.098 175.909 176.094 -0.145 0.000 1.051 338 V CA -0.800 61.237 62.300 -0.439 0.000 0.893 338 V CB 1.651 32.711 31.823 -1.271 0.000 0.999 338 V HN 0.538 nan 8.190 nan 0.000 0.426 339 V N 1.484 121.387 119.914 -0.018 0.000 3.102 339 V HA 0.831 4.947 4.120 -0.007 0.000 0.312 339 V C -0.956 175.231 176.094 0.154 0.000 1.135 339 V CA -0.786 61.587 62.300 0.122 0.000 1.022 339 V CB 2.401 34.281 31.823 0.095 0.000 1.056 339 V HN 0.903 nan 8.190 nan 0.000 0.436 340 E N 1.597 121.929 120.200 0.219 0.000 2.314 340 E HA 0.735 5.081 4.350 -0.007 0.000 0.272 340 E C -1.858 174.935 176.600 0.322 0.000 0.884 340 E CA -0.394 56.150 56.400 0.239 0.000 0.753 340 E CB 3.125 32.947 29.700 0.203 0.000 1.213 340 E HN 0.704 nan 8.360 nan 0.000 0.432 341 F N 0.709 120.768 119.950 0.182 0.000 2.665 341 F HA 0.687 5.210 4.527 -0.007 0.000 0.308 341 F C -0.821 175.099 175.800 0.200 0.000 1.112 341 F CA -0.002 58.090 58.000 0.154 0.000 0.972 341 F CB 2.042 41.113 39.000 0.118 0.000 1.295 341 F HN 0.618 nan 8.300 nan 0.000 0.440 342 G N 3.414 111.442 108.800 -1.287 0.000 2.428 342 G HA2 0.495 4.451 3.960 -0.007 0.000 0.304 342 G HA3 0.495 4.451 3.960 -0.007 0.000 0.304 342 G C -3.477 170.979 174.900 -0.739 0.000 1.303 342 G CA -0.968 43.623 45.100 -0.848 0.000 0.825 342 G HN 0.423 nan 8.290 nan 0.000 0.484 343 P HA 0.368 nan 4.420 nan 0.000 0.274 343 P C 0.067 177.279 177.300 -0.146 0.000 1.260 343 P CA -0.606 62.368 63.100 -0.210 0.000 0.793 343 P CB 0.366 31.995 31.700 -0.119 0.000 1.048 344 L N 1.859 123.028 121.223 -0.090 0.000 2.593 344 L HA -0.093 4.243 4.340 -0.007 0.000 0.287 344 L C 1.453 178.291 176.870 -0.054 0.000 1.243 344 L CA 1.142 55.946 54.840 -0.059 0.000 0.890 344 L CB -0.856 41.175 42.059 -0.046 0.000 1.134 344 L HN 0.472 nan 8.230 nan 0.000 0.502 345 N N -1.372 117.302 118.700 -0.044 0.000 2.205 345 N HA -0.042 4.694 4.740 -0.007 0.000 0.201 345 N C 1.094 176.583 175.510 -0.035 0.000 1.128 345 N CA 0.491 53.519 53.050 -0.038 0.000 0.867 345 N CB -0.049 38.414 38.487 -0.041 0.000 0.996 345 N HN 0.519 nan 8.380 nan 0.000 0.503 346 S N -0.555 115.125 115.700 -0.033 0.000 2.447 346 S HA -0.142 4.324 4.470 -0.007 0.000 0.233 346 S C 1.615 176.197 174.600 -0.029 0.000 1.006 346 S CA 1.202 59.383 58.200 -0.031 0.000 0.957 346 S CB -1.083 62.100 63.200 -0.029 0.000 0.773 346 S HN 0.486 nan 8.310 nan 0.000 0.507 347 T N 0.512 115.050 114.554 -0.027 0.000 3.122 347 T HA 0.363 4.709 4.350 -0.007 0.000 0.250 347 T C 0.697 175.407 174.700 0.018 0.000 1.067 347 T CA -0.552 61.534 62.100 -0.022 0.000 0.966 347 T CB -0.967 67.878 68.868 -0.039 0.000 1.002 347 T HN 0.649 nan 8.240 nan 0.000 0.542 348 I N -0.370 120.219 120.570 0.031 0.000 2.696 348 I HA 0.263 4.429 4.170 -0.007 0.000 0.284 348 I C 0.486 176.726 176.117 0.204 0.000 1.129 348 I CA -0.326 61.044 61.300 0.116 0.000 1.410 348 I CB -0.265 37.774 38.000 0.066 0.000 1.399 348 I HN 0.451 nan 8.210 nan 0.000 0.579 349 H N 1.869 120.980 119.070 0.067 0.000 2.861 349 H HA -0.152 4.400 4.556 -0.007 0.000 0.289 349 H C -0.586 174.769 175.328 0.044 0.000 1.176 349 H CA 0.748 56.840 56.048 0.072 0.000 1.146 349 H CB -1.217 28.580 29.762 0.058 0.000 1.330 349 H HN 0.694 nan 8.280 nan 0.000 0.379 350 K N 0.158 120.628 120.400 0.116 0.000 2.433 350 K HA 0.532 4.847 4.320 -0.007 0.000 0.252 350 K C -0.248 176.236 176.600 -0.194 0.000 1.015 350 K CA -0.819 55.459 56.287 -0.015 0.000 0.860 350 K CB 3.119 35.593 32.500 -0.045 0.000 1.359 350 K HN -0.031 nan 8.250 nan 0.000 0.452 351 V N 2.827 122.528 119.914 -0.355 0.000 2.763 351 V HA -0.041 4.075 4.120 -0.007 0.000 0.306 351 V C 0.028 175.561 176.094 -0.935 0.000 1.059 351 V CA 0.565 62.334 62.300 -0.884 0.000 1.138 351 V CB -0.203 31.247 31.823 -0.621 0.000 0.940 351 V HN 0.850 nan 8.190 nan 0.000 0.489 352 N N 2.746 120.480 118.700 -1.611 0.000 2.747 352 N HA -0.180 4.555 4.740 -0.007 0.000 0.249 352 N C 0.248 175.654 175.510 -0.173 0.000 1.107 352 N CA 1.401 54.094 53.050 -0.594 0.000 0.707 352 N CB -1.078 37.270 38.487 -0.231 0.000 1.054 352 N HN 0.989 nan 8.380 nan 0.000 0.555 353 E N 0.539 120.632 120.200 -0.177 0.000 2.529 353 E HA 0.146 4.491 4.350 -0.007 0.000 0.259 353 E C 0.535 177.180 176.600 0.074 0.000 0.966 353 E CA 0.499 56.929 56.400 0.050 0.000 0.937 353 E CB 0.377 30.195 29.700 0.197 0.000 0.923 353 E HN 0.531 nan 8.360 nan 0.000 0.468 354 C N 1.455 120.705 119.300 -0.083 0.000 3.314 354 C HA 0.876 5.332 4.460 -0.007 0.000 0.344 354 C C -0.809 174.065 174.990 -0.194 0.000 1.461 354 C CA -0.898 57.961 59.018 -0.266 0.000 1.249 354 C CB 1.020 28.271 27.740 -0.814 0.000 1.632 354 C HN 0.600 nan 8.230 nan 0.000 0.452 355 V N 0.903 120.686 119.914 -0.219 0.000 3.023 355 V HA 0.632 4.748 4.120 -0.007 0.000 0.294 355 V C -0.197 175.824 176.094 -0.122 0.000 1.324 355 V CA 0.475 62.698 62.300 -0.128 0.000 0.979 355 V CB 2.075 33.854 31.823 -0.074 0.000 1.093 355 V HN 1.640 nan 8.190 nan 0.000 0.434 356 S N 3.960 119.608 115.700 -0.087 0.000 2.510 356 S HA 0.201 4.667 4.470 -0.007 0.000 0.279 356 S C 1.253 175.830 174.600 -0.039 0.000 1.284 356 S CA 0.125 58.289 58.200 -0.059 0.000 1.059 356 S CB 1.208 64.384 63.200 -0.041 0.000 0.901 356 S HN 1.665 nan 8.310 nan 0.000 0.491 357 V N 3.183 123.081 119.914 -0.027 0.000 2.427 357 V HA 0.001 4.117 4.120 -0.007 0.000 0.248 357 V C 2.265 178.354 176.094 -0.008 0.000 1.051 357 V CA 1.944 64.236 62.300 -0.013 0.000 1.048 357 V CB -1.376 30.446 31.823 -0.002 0.000 0.666 357 V HN 0.879 nan 8.190 nan 0.000 0.456 358 E N 1.465 121.660 120.200 -0.008 0.000 2.085 358 E HA -0.241 4.104 4.350 -0.007 0.000 0.194 358 E C 1.789 178.386 176.600 -0.006 0.000 0.994 358 E CA 2.023 58.420 56.400 -0.005 0.000 0.801 358 E CB -0.519 29.179 29.700 -0.003 0.000 0.743 358 E HN 0.661 nan 8.360 nan 0.000 0.453 359 D N -0.129 120.264 120.400 -0.011 0.000 2.149 359 D HA -0.152 4.484 4.640 -0.007 0.000 0.198 359 D C 1.975 178.268 176.300 -0.012 0.000 0.990 359 D CA 0.875 54.868 54.000 -0.012 0.000 0.839 359 D CB -0.209 40.577 40.800 -0.023 0.000 0.948 359 D HN 0.259 nan 8.370 nan 0.000 0.460 360 L N 0.292 121.508 121.223 -0.012 0.000 2.046 360 L HA -0.095 4.241 4.340 -0.007 0.000 0.208 360 L C 2.545 179.420 176.870 0.009 0.000 1.077 360 L CA 1.442 56.282 54.840 -0.000 0.000 0.747 360 L CB -0.843 41.215 42.059 -0.001 0.000 0.896 360 L HN 0.112 nan 8.230 nan 0.000 0.432 361 G N 0.128 108.930 108.800 0.003 0.000 2.433 361 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.216 361 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.216 361 G C 1.671 176.574 174.900 0.004 0.000 1.186 361 G CA 0.658 45.760 45.100 0.004 0.000 0.779 361 G HN 0.289 nan 8.290 nan 0.000 0.543 362 K N -0.520 119.880 120.400 0.001 0.000 2.063 362 K HA -0.097 4.218 4.320 -0.007 0.000 0.208 362 K C 2.624 179.217 176.600 -0.012 0.000 1.048 362 K CA 1.168 57.455 56.287 -0.001 0.000 0.928 362 K CB -0.425 32.079 32.500 0.006 0.000 0.713 362 K HN 0.323 nan 8.250 nan 0.000 0.442 363 C N 0.244 119.533 119.300 -0.019 0.000 2.413 363 C HA -0.106 4.350 4.460 -0.007 0.000 0.276 363 C C 2.795 177.725 174.990 -0.100 0.000 1.236 363 C CA 1.201 60.155 59.018 -0.107 0.000 1.735 363 C CB -1.364 26.340 27.740 -0.061 0.000 2.031 363 C HN 0.731 nan 8.230 nan 0.000 0.474 364 G N 0.253 109.087 108.800 0.057 0.000 2.469 364 G HA2 -0.218 3.737 3.960 -0.007 0.000 0.219 364 G HA3 -0.218 3.737 3.960 -0.007 0.000 0.219 364 G C 1.550 176.515 174.900 0.109 0.000 1.150 364 G CA 0.954 46.129 45.100 0.125 0.000 0.763 364 G HN 0.600 nan 8.290 nan 0.000 0.561 365 E N 0.370 120.599 120.200 0.049 0.000 2.072 365 E HA -0.030 4.316 4.350 -0.007 0.000 0.191 365 E C 2.643 179.294 176.600 0.085 0.000 0.985 365 E CA 0.418 56.859 56.400 0.069 0.000 0.801 365 E CB -0.195 29.521 29.700 0.027 0.000 0.750 365 E HN 0.524 nan 8.360 nan 0.000 0.452 366 I N 0.477 121.035 120.570 -0.019 0.000 2.179 366 I HA -0.297 3.869 4.170 -0.007 0.000 0.242 366 I C 2.299 178.407 176.117 -0.015 0.000 1.088 366 I CA 1.223 62.465 61.300 -0.097 0.000 1.357 366 I CB -0.370 37.488 38.000 -0.238 0.000 1.051 366 I HN 0.044 nan 8.210 nan 0.000 0.409 367 Y N -0.229 120.150 120.300 0.131 0.000 2.181 367 Y HA -0.276 4.270 4.550 -0.007 0.000 0.288 367 Y C 2.722 178.732 175.900 0.182 0.000 1.146 367 Y CA 1.575 59.767 58.100 0.155 0.000 1.164 367 Y CB -1.163 37.299 38.460 0.003 0.000 0.982 367 Y HN 0.288 nan 8.280 nan 0.000 0.515 368 H N 0.923 120.124 119.070 0.219 0.000 2.293 368 H HA -0.133 4.418 4.556 -0.007 0.000 0.300 368 H C 1.852 177.263 175.328 0.138 0.000 1.082 368 H CA 1.649 57.804 56.048 0.177 0.000 1.308 368 H CB 0.211 30.060 29.762 0.146 0.000 1.375 368 H HN 0.146 nan 8.280 nan 0.000 0.495 369 K N 0.506 120.965 120.400 0.098 0.000 2.152 369 K HA -0.182 4.134 4.320 -0.007 0.000 0.206 369 K C 2.384 178.957 176.600 -0.046 0.000 1.048 369 K CA 1.108 57.397 56.287 0.003 0.000 0.933 369 K CB -0.435 32.087 32.500 0.037 0.000 0.721 369 K HN 0.449 nan 8.250 nan 0.000 0.447 370 M N 0.708 120.307 119.600 -0.001 0.000 2.132 370 M HA -0.146 4.330 4.480 -0.007 0.000 0.263 370 M C 2.000 178.246 176.300 -0.091 0.000 1.065 370 M CA 1.342 56.630 55.300 -0.020 0.000 1.122 370 M CB -0.058 32.590 32.600 0.080 0.000 1.365 370 M HN 0.050 nan 8.290 nan 0.000 0.411 371 L N -0.450 120.703 121.223 -0.117 0.000 2.046 371 L HA -0.213 4.123 4.340 -0.007 0.000 0.208 371 L C 2.351 179.003 176.870 -0.363 0.000 1.077 371 L CA 0.974 55.609 54.840 -0.343 0.000 0.747 371 L CB -0.777 40.948 42.059 -0.556 0.000 0.896 371 L HN 0.181 nan 8.230 nan 0.000 0.432 372 V N -0.038 119.741 119.914 -0.226 0.000 2.358 372 V HA -0.243 3.872 4.120 -0.007 0.000 0.246 372 V C 2.212 178.277 176.094 -0.048 0.000 1.047 372 V CA 1.711 63.989 62.300 -0.037 0.000 1.035 372 V CB -0.675 31.131 31.823 -0.029 0.000 0.658 372 V HN 0.474 nan 8.190 nan 0.000 0.452 373 N N 0.249 118.902 118.700 -0.079 0.000 2.084 373 N HA -0.090 4.645 4.740 -0.007 0.000 0.190 373 N C 1.808 177.261 175.510 -0.096 0.000 1.030 373 N CA 1.334 54.339 53.050 -0.075 0.000 0.849 373 N CB -0.449 37.989 38.487 -0.083 0.000 1.012 373 N HN 0.368 nan 8.380 nan 0.000 0.423 374 L N 0.330 121.470 121.223 -0.139 0.000 1.994 374 L HA -0.090 4.246 4.340 -0.007 0.000 0.208 374 L C 1.404 178.224 176.870 -0.084 0.000 1.071 374 L CA 0.890 55.632 54.840 -0.163 0.000 0.745 374 L CB -0.331 41.599 42.059 -0.215 0.000 0.892 374 L HN 0.070 nan 8.230 nan 0.000 0.431 375 L N -1.486 119.690 121.223 -0.077 0.000 2.928 375 L HA 0.208 4.543 4.340 -0.007 0.000 0.162 375 L C -0.348 176.540 176.870 0.030 0.000 1.540 375 L CA -0.297 54.542 54.840 -0.002 0.000 1.836 375 L CB 0.091 42.153 42.059 0.005 0.000 2.626 375 L HN 0.038 nan 8.230 nan 0.000 0.549 376 D N 0.000 120.449 120.400 0.082 0.000 6.856 376 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 376 D CA 0.000 54.046 54.000 0.076 0.000 0.868 376 D CB 0.000 40.828 40.800 0.046 0.000 0.688 376 D HN 0.000 nan 8.370 nan 0.000 0.683