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 1zal_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.130 177.300 -0.284 0.000 1.155 1 P CA 0.000 63.024 63.100 -0.127 0.000 0.800 1 P CB 0.000 31.593 31.700 -0.179 0.000 0.726 2 H N 0.768 119.824 119.070 -0.023 0.000 2.466 2 H HA 0.469 5.013 4.556 -0.019 0.000 0.338 2 H C -0.374 174.820 175.328 -0.224 0.000 1.091 2 H CA -0.356 55.622 56.048 -0.118 0.000 1.207 2 H CB 2.550 32.251 29.762 -0.101 0.000 1.466 2 H HN -0.033 nan 8.280 nan 0.000 0.493 3 S N 2.522 118.108 115.700 -0.189 0.000 2.523 3 S HA 0.139 4.597 4.470 -0.019 0.000 0.275 3 S C -0.362 173.957 174.600 -0.469 0.000 1.281 3 S CA -0.432 57.620 58.200 -0.246 0.000 1.050 3 S CB 0.082 63.192 63.200 -0.150 0.000 0.937 3 S HN 0.568 nan 8.310 nan 0.000 0.492 4 H N 4.216 123.218 119.070 -0.112 0.000 2.448 4 H HA 0.275 4.820 4.556 -0.019 0.000 0.237 4 H C -2.430 172.828 175.328 -0.116 0.000 1.391 4 H CA -1.543 54.449 56.048 -0.094 0.000 1.477 4 H CB 0.190 29.898 29.762 -0.089 0.000 1.520 4 H HN 0.520 nan 8.280 nan 0.000 0.502 5 P HA -0.106 nan 4.420 nan 0.000 0.255 5 P C 0.863 178.149 177.300 -0.024 0.000 1.141 5 P CA 0.317 63.390 63.100 -0.045 0.000 0.767 5 P CB 0.595 32.268 31.700 -0.045 0.000 0.726 6 A N 4.173 126.978 122.820 -0.025 0.000 2.016 6 A HA 0.067 4.375 4.320 -0.019 0.000 0.217 6 A C 0.733 178.307 177.584 -0.016 0.000 1.162 6 A CA 1.027 53.065 52.037 0.003 0.000 0.662 6 A CB -0.151 18.877 19.000 0.047 0.000 0.812 6 A HN 0.507 nan 8.150 nan 0.000 0.450 7 L N -0.498 120.694 121.223 -0.051 0.000 2.371 7 L HA 0.409 4.738 4.340 -0.019 0.000 0.262 7 L C 0.173 176.981 176.870 -0.103 0.000 1.006 7 L CA -0.849 53.940 54.840 -0.086 0.000 0.818 7 L CB 2.366 44.336 42.059 -0.149 0.000 1.354 7 L HN 0.212 nan 8.230 nan 0.000 0.415 8 T N -2.478 112.022 114.554 -0.089 0.000 2.847 8 T HA 0.338 4.676 4.350 -0.019 0.000 0.279 8 T C -2.121 172.512 174.700 -0.111 0.000 0.984 8 T CA -1.742 60.310 62.100 -0.080 0.000 0.988 8 T CB 1.511 70.348 68.868 -0.052 0.000 1.040 8 T HN 0.298 nan 8.240 nan 0.000 0.528 9 P HA -0.051 nan 4.420 nan 0.000 0.216 9 P C 1.215 178.469 177.300 -0.078 0.000 1.150 9 P CA 0.983 64.028 63.100 -0.093 0.000 0.837 9 P CB 0.054 31.720 31.700 -0.058 0.000 0.786 10 E N -0.445 119.722 120.200 -0.055 0.000 2.051 10 E HA -0.195 4.143 4.350 -0.019 0.000 0.192 10 E C 2.152 178.730 176.600 -0.035 0.000 0.991 10 E CA 1.241 57.620 56.400 -0.035 0.000 0.799 10 E CB -0.785 28.901 29.700 -0.024 0.000 0.748 10 E HN 0.377 nan 8.360 nan 0.000 0.449 11 Q N 0.400 120.168 119.800 -0.052 0.000 2.124 11 Q HA -0.122 4.206 4.340 -0.019 0.000 0.202 11 Q C 2.006 177.969 176.000 -0.061 0.000 0.977 11 Q CA 1.189 56.965 55.803 -0.044 0.000 0.850 11 Q CB -0.080 28.626 28.738 -0.052 0.000 0.901 11 Q HN 0.181 nan 8.270 nan 0.000 0.429 12 K N 0.874 121.171 120.400 -0.171 0.000 2.026 12 K HA -0.166 4.143 4.320 -0.019 0.000 0.208 12 K C 2.086 178.713 176.600 0.045 0.000 1.048 12 K CA 1.076 57.183 56.287 -0.300 0.000 0.929 12 K CB -0.113 32.001 32.500 -0.644 0.000 0.713 12 K HN 0.044 nan 8.250 nan 0.000 0.439 13 K N 1.588 121.997 120.400 0.015 0.000 2.032 13 K HA -0.254 4.054 4.320 -0.019 0.000 0.209 13 K C 2.155 178.799 176.600 0.073 0.000 1.048 13 K CA 1.834 58.153 56.287 0.054 0.000 0.927 13 K CB -0.002 32.507 32.500 0.014 0.000 0.712 13 K HN 0.166 nan 8.250 nan 0.000 0.441 14 E N 0.550 120.784 120.200 0.056 0.000 2.051 14 E HA -0.208 4.131 4.350 -0.019 0.000 0.192 14 E C 2.111 178.770 176.600 0.098 0.000 0.991 14 E CA 1.244 57.682 56.400 0.063 0.000 0.799 14 E CB -0.079 29.648 29.700 0.046 0.000 0.748 14 E HN 0.336 nan 8.360 nan 0.000 0.449 15 L N 0.343 121.649 121.223 0.137 0.000 2.056 15 L HA -0.152 4.177 4.340 -0.019 0.000 0.207 15 L C 2.845 179.826 176.870 0.186 0.000 1.078 15 L CA 1.196 56.139 54.840 0.172 0.000 0.749 15 L CB -0.539 41.668 42.059 0.246 0.000 0.901 15 L HN 0.186 nan 8.230 nan 0.000 0.433 16 S N -0.199 115.656 115.700 0.259 0.000 2.356 16 S HA -0.209 4.249 4.470 -0.019 0.000 0.223 16 S C 1.649 176.401 174.600 0.253 0.000 1.032 16 S CA 1.704 60.058 58.200 0.257 0.000 1.005 16 S CB -0.221 63.134 63.200 0.258 0.000 0.867 16 S HN 0.393 nan 8.310 nan 0.000 0.449 17 D N 1.150 121.626 120.400 0.127 0.000 2.123 17 D HA -0.051 4.577 4.640 -0.019 0.000 0.196 17 D C 1.884 178.242 176.300 0.096 0.000 0.992 17 D CA 1.077 55.122 54.000 0.074 0.000 0.833 17 D CB -0.404 40.416 40.800 0.034 0.000 0.954 17 D HN 0.460 nan 8.370 nan 0.000 0.455 18 I N 1.052 121.675 120.570 0.089 0.000 2.179 18 I HA -0.258 3.901 4.170 -0.019 0.000 0.242 18 I C 2.481 178.605 176.117 0.011 0.000 1.088 18 I CA 1.077 62.413 61.300 0.059 0.000 1.357 18 I CB -0.234 37.813 38.000 0.078 0.000 1.051 18 I HN -0.069 nan 8.210 nan 0.000 0.409 19 A N 0.179 123.009 122.820 0.017 0.000 1.908 19 A HA -0.275 4.033 4.320 -0.019 0.000 0.218 19 A C 2.055 179.560 177.584 -0.133 0.000 1.181 19 A CA 1.949 53.931 52.037 -0.093 0.000 0.627 19 A CB -1.051 17.886 19.000 -0.105 0.000 0.818 19 A HN 0.446 nan 8.150 nan 0.000 0.445 20 H N -0.658 118.369 119.070 -0.072 0.000 2.389 20 H HA 0.003 4.548 4.556 -0.018 0.000 0.299 20 H C 2.319 177.600 175.328 -0.078 0.000 1.081 20 H CA 1.633 57.642 56.048 -0.066 0.000 1.345 20 H CB -0.057 29.682 29.762 -0.038 0.000 1.393 20 H HN 0.414 nan 8.280 nan 0.000 0.520 21 R N 0.108 120.636 120.500 0.048 0.000 2.096 21 R HA -0.095 4.234 4.340 -0.019 0.000 0.235 21 R C 2.152 178.404 176.300 -0.081 0.000 1.127 21 R CA 1.463 57.558 56.100 -0.008 0.000 0.968 21 R CB -0.309 29.991 30.300 -0.001 0.000 0.861 21 R HN 0.355 nan 8.270 nan 0.000 0.440 22 I N 0.757 121.236 120.570 -0.153 0.000 2.286 22 I HA -0.174 3.984 4.170 -0.019 0.000 0.248 22 I C 1.722 177.683 176.117 -0.259 0.000 1.115 22 I CA 1.079 62.220 61.300 -0.265 0.000 1.392 22 I CB 0.013 37.734 38.000 -0.464 0.000 1.065 22 I HN 0.033 nan 8.210 nan 0.000 0.418 23 V N -1.611 118.172 119.914 -0.219 0.000 3.043 23 V HA 0.541 4.650 4.120 -0.019 0.000 0.357 23 V C 0.838 176.856 176.094 -0.127 0.000 1.372 23 V CA -0.792 61.384 62.300 -0.207 0.000 1.214 23 V CB -0.959 30.733 31.823 -0.218 0.000 1.224 23 V HN 0.144 nan 8.190 nan 0.000 0.507 24 A N 2.450 125.216 122.820 -0.089 0.000 2.520 24 A HA 0.447 4.756 4.320 -0.019 0.000 0.235 24 A C -1.654 175.906 177.584 -0.039 0.000 1.065 24 A CA -0.674 51.340 52.037 -0.038 0.000 0.764 24 A CB -0.592 18.393 19.000 -0.024 0.000 1.002 24 A HN 0.534 nan 8.150 nan 0.000 0.502 25 P HA 0.006 nan 4.420 nan 0.000 0.261 25 P C 0.974 178.274 177.300 -0.000 0.000 1.165 25 P CA 1.787 64.886 63.100 -0.003 0.000 0.759 25 P CB 0.199 31.904 31.700 0.008 0.000 0.772 26 G N 2.409 111.217 108.800 0.013 0.000 2.205 26 G HA2 -0.253 3.696 3.960 -0.019 0.000 0.261 26 G HA3 -0.253 3.696 3.960 -0.019 0.000 0.261 26 G C 0.070 174.990 174.900 0.033 0.000 0.980 26 G CA 0.123 45.244 45.100 0.035 0.000 0.632 26 G HN 0.594 nan 8.290 nan 0.000 0.533 27 K N 0.444 120.820 120.400 -0.039 0.000 2.123 27 K HA 0.631 4.940 4.320 -0.019 0.000 0.259 27 K C 0.556 176.940 176.600 -0.361 0.000 0.960 27 K CA -0.067 56.150 56.287 -0.117 0.000 0.872 27 K CB 1.920 34.350 32.500 -0.117 0.000 1.079 27 K HN 0.326 nan 8.250 nan 0.000 0.440 28 G N 1.442 109.848 108.800 -0.656 0.000 3.086 28 G HA2 0.661 4.609 3.960 -0.019 0.000 0.282 28 G HA3 0.661 4.609 3.960 -0.019 0.000 0.282 28 G C -1.113 173.241 174.900 -0.910 0.000 1.343 28 G CA -0.803 43.338 45.100 -1.599 0.000 0.895 28 G HN 0.455 nan 8.290 nan 0.000 0.557 29 I N 0.383 120.450 120.570 -0.838 0.000 2.433 29 I HA 0.331 4.490 4.170 -0.019 0.000 0.292 29 I C -0.983 175.168 176.117 0.057 0.000 1.001 29 I CA -0.769 60.388 61.300 -0.239 0.000 1.119 29 I CB 2.137 40.037 38.000 -0.166 0.000 1.289 29 I HN 0.290 nan 8.210 nan 0.000 0.438 30 L N 6.852 128.159 121.223 0.140 0.000 2.260 30 L HA 0.642 4.971 4.340 -0.019 0.000 0.289 30 L C 0.015 176.966 176.870 0.134 0.000 1.057 30 L CA -0.035 54.925 54.840 0.201 0.000 0.811 30 L CB 0.972 43.142 42.059 0.184 0.000 1.184 30 L HN 0.668 nan 8.230 nan 0.000 0.429 31 A N 4.976 127.886 122.820 0.149 0.000 2.478 31 A HA 0.722 5.031 4.320 -0.019 0.000 0.327 31 A C 0.472 178.091 177.584 0.057 0.000 1.431 31 A CA 0.082 52.184 52.037 0.108 0.000 1.014 31 A CB 0.097 19.178 19.000 0.136 0.000 1.143 31 A HN 1.115 nan 8.150 nan 0.000 0.532 32 A N 2.897 125.720 122.820 0.005 0.000 2.793 32 A HA 0.366 4.675 4.320 -0.019 0.000 0.301 32 A C 0.411 177.988 177.584 -0.011 0.000 1.172 32 A CA 0.092 52.107 52.037 -0.036 0.000 0.973 32 A CB -0.080 18.832 19.000 -0.146 0.000 1.164 32 A HN 0.723 nan 8.150 nan 0.000 0.542 33 D N -0.275 120.136 120.400 0.018 0.000 2.561 33 D HA 0.085 4.714 4.640 -0.019 0.000 0.232 33 D C -0.523 175.777 176.300 0.001 0.000 1.198 33 D CA -0.154 53.882 54.000 0.061 0.000 0.826 33 D CB 0.023 40.861 40.800 0.063 0.000 0.992 33 D HN 0.325 nan 8.370 nan 0.000 0.490 34 E N 1.122 121.285 120.200 -0.062 0.000 2.415 34 E HA 0.119 4.458 4.350 -0.019 0.000 0.263 34 E C 0.640 176.975 176.600 -0.442 0.000 0.995 34 E CA -0.130 56.169 56.400 -0.168 0.000 0.915 34 E CB 0.786 30.427 29.700 -0.098 0.000 0.951 34 E HN 0.290 nan 8.360 nan 0.000 0.449 35 S N 1.755 117.090 115.700 -0.607 0.000 2.596 35 S HA 0.037 4.496 4.470 -0.019 0.000 0.260 35 S C 1.085 175.296 174.600 -0.648 0.000 1.336 35 S CA -0.284 57.247 58.200 -1.115 0.000 0.993 35 S CB 0.918 63.737 63.200 -0.635 0.000 0.923 35 S HN 0.523 nan 8.310 nan 0.000 0.567 36 T N 1.497 115.727 114.554 -0.540 0.000 2.665 36 T HA -0.069 4.269 4.350 -0.019 0.000 0.268 36 T C 2.016 176.638 174.700 -0.131 0.000 1.035 36 T CA 1.838 63.828 62.100 -0.183 0.000 1.151 36 T CB -1.257 67.596 68.868 -0.025 0.000 0.862 36 T HN 0.878 nan 8.240 nan 0.000 0.438 37 G N 0.173 108.893 108.800 -0.132 0.000 2.443 37 G HA2 -0.153 3.795 3.960 -0.019 0.000 0.219 37 G HA3 -0.153 3.795 3.960 -0.019 0.000 0.219 37 G C 1.825 176.659 174.900 -0.109 0.000 1.131 37 G CA 1.115 46.158 45.100 -0.095 0.000 0.775 37 G HN 0.533 nan 8.290 nan 0.000 0.547 38 S N 0.089 115.699 115.700 -0.151 0.000 2.348 38 S HA -0.057 4.402 4.470 -0.019 0.000 0.219 38 S C 2.292 176.826 174.600 -0.110 0.000 1.033 38 S CA 0.978 59.096 58.200 -0.137 0.000 0.974 38 S CB -0.232 62.869 63.200 -0.164 0.000 0.868 38 S HN 0.175 nan 8.310 nan 0.000 0.459 39 I N 2.243 122.744 120.570 -0.115 0.000 2.454 39 I HA 0.044 4.202 4.170 -0.019 0.000 0.254 39 I C 2.258 178.344 176.117 -0.052 0.000 1.156 39 I CA 1.113 62.374 61.300 -0.065 0.000 1.433 39 I CB -0.820 37.159 38.000 -0.035 0.000 1.082 39 I HN 0.334 nan 8.210 nan 0.000 0.432 40 A N 0.419 123.206 122.820 -0.055 0.000 1.908 40 A HA -0.219 4.090 4.320 -0.019 0.000 0.218 40 A C 2.269 179.823 177.584 -0.050 0.000 1.181 40 A CA 1.656 53.668 52.037 -0.040 0.000 0.627 40 A CB -0.567 18.410 19.000 -0.038 0.000 0.818 40 A HN 0.330 nan 8.150 nan 0.000 0.445 41 K N -0.378 119.986 120.400 -0.061 0.000 2.057 41 K HA -0.088 4.221 4.320 -0.019 0.000 0.207 41 K C 2.049 178.610 176.600 -0.064 0.000 1.049 41 K CA 1.006 57.255 56.287 -0.062 0.000 0.931 41 K CB -0.395 32.063 32.500 -0.071 0.000 0.714 41 K HN 0.372 nan 8.250 nan 0.000 0.440 42 R N 0.900 121.359 120.500 -0.069 0.000 2.096 42 R HA -0.006 4.322 4.340 -0.019 0.000 0.235 42 R C 2.467 178.710 176.300 -0.094 0.000 1.127 42 R CA 0.815 56.868 56.100 -0.078 0.000 0.968 42 R CB -0.851 29.398 30.300 -0.085 0.000 0.861 42 R HN 0.246 nan 8.270 nan 0.000 0.440 43 L N 0.914 122.085 121.223 -0.086 0.000 2.201 43 L HA -0.155 4.174 4.340 -0.019 0.000 0.212 43 L C 2.414 179.224 176.870 -0.100 0.000 1.105 43 L CA 1.189 55.975 54.840 -0.090 0.000 0.775 43 L CB -0.341 41.693 42.059 -0.042 0.000 0.913 43 L HN 0.215 nan 8.230 nan 0.000 0.440 44 Q N -0.461 119.292 119.800 -0.078 0.000 2.172 44 Q HA -0.127 4.201 4.340 -0.019 0.000 0.200 44 Q C 2.364 178.320 176.000 -0.073 0.000 0.964 44 Q CA 1.535 57.295 55.803 -0.072 0.000 0.855 44 Q CB -0.084 28.621 28.738 -0.055 0.000 0.918 44 Q HN 0.572 nan 8.270 nan 0.000 0.444 45 S N 0.884 116.541 115.700 -0.071 0.000 2.500 45 S HA -0.086 4.373 4.470 -0.019 0.000 0.239 45 S C 1.668 176.225 174.600 -0.072 0.000 0.989 45 S CA 0.875 59.039 58.200 -0.060 0.000 0.951 45 S CB -0.451 62.719 63.200 -0.049 0.000 0.759 45 S HN 0.560 nan 8.310 nan 0.000 0.523 46 I N -3.955 116.553 120.570 -0.104 0.000 4.050 46 I HA 0.606 4.765 4.170 -0.019 0.000 0.327 46 I C 1.154 177.169 176.117 -0.170 0.000 1.473 46 I CA -0.138 61.079 61.300 -0.138 0.000 1.124 46 I CB -0.097 37.793 38.000 -0.184 0.000 1.129 46 I HN 0.243 nan 8.210 nan 0.000 0.428 47 G N 1.902 110.621 108.800 -0.135 0.000 2.153 47 G HA2 -0.247 3.702 3.960 -0.019 0.000 0.252 47 G HA3 -0.247 3.702 3.960 -0.019 0.000 0.252 47 G C 0.117 174.921 174.900 -0.159 0.000 0.994 47 G CA 0.603 45.626 45.100 -0.128 0.000 0.698 47 G HN 0.478 nan 8.290 nan 0.000 0.521 48 T N 1.217 115.653 114.554 -0.196 0.000 2.799 48 T HA 0.496 4.834 4.350 -0.019 0.000 0.286 48 T C 0.509 175.143 174.700 -0.110 0.000 0.973 48 T CA 0.004 61.978 62.100 -0.211 0.000 1.035 48 T CB 1.357 70.014 68.868 -0.352 0.000 0.932 48 T HN 0.610 nan 8.240 nan 0.000 0.469 49 E N 2.357 122.512 120.200 -0.076 0.000 2.398 49 E HA 0.051 4.390 4.350 -0.019 0.000 0.263 49 E C -0.200 176.401 176.600 0.001 0.000 1.046 49 E CA -0.645 55.734 56.400 -0.034 0.000 0.908 49 E CB 0.386 30.071 29.700 -0.025 0.000 0.963 49 E HN 0.425 nan 8.360 nan 0.000 0.431 50 N N 2.576 121.280 118.700 0.008 0.000 2.663 50 N HA 0.039 4.768 4.740 -0.019 0.000 0.250 50 N C -1.327 174.213 175.510 0.049 0.000 1.129 50 N CA -0.087 52.982 53.050 0.032 0.000 0.995 50 N CB 0.340 38.835 38.487 0.014 0.000 1.324 50 N HN 0.598 nan 8.380 nan 0.000 0.512 51 T N -1.123 113.476 114.554 0.075 0.000 2.942 51 T HA 0.294 4.633 4.350 -0.019 0.000 0.289 51 T C 0.903 175.672 174.700 0.115 0.000 1.044 51 T CA -0.812 61.337 62.100 0.081 0.000 1.023 51 T CB 1.612 70.523 68.868 0.071 0.000 1.123 51 T HN 0.367 nan 8.240 nan 0.000 0.512 52 E N 0.004 120.271 120.200 0.111 0.000 2.077 52 E HA -0.223 4.115 4.350 -0.019 0.000 0.193 52 E C 1.727 178.424 176.600 0.161 0.000 0.989 52 E CA 1.470 57.952 56.400 0.136 0.000 0.800 52 E CB -0.001 29.770 29.700 0.119 0.000 0.746 52 E HN 0.769 nan 8.360 nan 0.000 0.452 53 E N 1.015 121.303 120.200 0.147 0.000 2.077 53 E HA -0.181 4.158 4.350 -0.019 0.000 0.193 53 E C 1.750 178.496 176.600 0.245 0.000 0.989 53 E CA 1.530 58.034 56.400 0.173 0.000 0.800 53 E CB -0.249 29.526 29.700 0.125 0.000 0.746 53 E HN 0.228 nan 8.360 nan 0.000 0.452 54 N N 0.391 119.231 118.700 0.234 0.000 2.120 54 N HA -0.127 4.601 4.740 -0.019 0.000 0.188 54 N C 1.875 177.624 175.510 0.398 0.000 1.024 54 N CA 1.230 54.489 53.050 0.347 0.000 0.852 54 N CB -0.258 38.394 38.487 0.276 0.000 1.003 54 N HN 0.209 nan 8.380 nan 0.000 0.424 55 R N 0.867 121.538 120.500 0.285 0.000 2.073 55 R HA -0.041 4.287 4.340 -0.019 0.000 0.234 55 R C 2.345 178.787 176.300 0.236 0.000 1.134 55 R CA 0.893 57.148 56.100 0.259 0.000 0.952 55 R CB -0.300 30.119 30.300 0.199 0.000 0.850 55 R HN 0.241 nan 8.270 nan 0.000 0.433 56 R N 0.234 120.886 120.500 0.253 0.000 2.096 56 R HA -0.201 4.128 4.340 -0.019 0.000 0.240 56 R C 2.161 178.605 176.300 0.240 0.000 1.139 56 R CA 1.788 58.062 56.100 0.290 0.000 0.952 56 R CB -0.396 30.078 30.300 0.290 0.000 0.854 56 R HN 0.151 nan 8.270 nan 0.000 0.436 57 F N 0.365 120.384 119.950 0.115 0.000 2.095 57 F HA -0.281 4.231 4.527 -0.026 0.000 0.298 57 F C 2.153 177.841 175.800 -0.187 0.000 1.104 57 F CA 1.850 59.865 58.000 0.024 0.000 1.232 57 F CB -0.677 38.381 39.000 0.097 0.000 0.987 57 F HN 0.113 nan 8.300 nan 0.000 0.475 58 Y N 1.056 121.199 120.300 -0.262 0.000 2.145 58 Y HA -0.219 4.321 4.550 -0.016 0.000 0.286 58 Y C 2.449 178.043 175.900 -0.510 0.000 1.145 58 Y CA 1.810 59.539 58.100 -0.618 0.000 1.148 58 Y CB -0.646 37.582 38.460 -0.387 0.000 0.981 58 Y HN -0.107 nan 8.280 nan 0.000 0.507 59 R N 0.526 120.709 120.500 -0.528 0.000 2.096 59 R HA -0.170 4.159 4.340 -0.019 0.000 0.235 59 R C 2.440 178.237 176.300 -0.838 0.000 1.127 59 R CA 1.708 57.372 56.100 -0.726 0.000 0.968 59 R CB -0.929 29.017 30.300 -0.590 0.000 0.861 59 R HN 0.624 nan 8.270 nan 0.000 0.440 60 Q N 0.303 119.712 119.800 -0.651 0.000 2.084 60 Q HA -0.156 4.173 4.340 -0.019 0.000 0.202 60 Q C 2.011 177.696 176.000 -0.525 0.000 0.978 60 Q CA 1.583 57.115 55.803 -0.452 0.000 0.844 60 Q CB -0.221 28.424 28.738 -0.155 0.000 0.898 60 Q HN 0.428 nan 8.270 nan 0.000 0.426 61 L N 0.331 121.128 121.223 -0.709 0.000 2.013 61 L HA -0.245 4.084 4.340 -0.019 0.000 0.212 61 L C 2.183 178.728 176.870 -0.541 0.000 1.073 61 L CA 1.418 55.870 54.840 -0.647 0.000 0.753 61 L CB -0.196 41.399 42.059 -0.774 0.000 0.890 61 L HN 0.351 nan 8.230 nan 0.000 0.432 62 L N -0.729 120.058 121.223 -0.727 0.000 2.044 62 L HA -0.206 4.122 4.340 -0.019 0.000 0.205 62 L C 2.509 179.060 176.870 -0.532 0.000 1.075 62 L CA 1.031 55.383 54.840 -0.814 0.000 0.747 62 L CB -0.563 40.887 42.059 -1.015 0.000 0.903 62 L HN 0.298 nan 8.230 nan 0.000 0.435 63 L N -0.289 120.649 121.223 -0.476 0.000 2.191 63 L HA -0.116 4.213 4.340 -0.019 0.000 0.212 63 L C 2.043 178.825 176.870 -0.147 0.000 1.103 63 L CA 1.519 56.184 54.840 -0.292 0.000 0.769 63 L CB -0.962 40.871 42.059 -0.375 0.000 0.908 63 L HN 0.450 nan 8.230 nan 0.000 0.438 64 T N -2.788 111.669 114.554 -0.162 0.000 3.223 64 T HA 0.508 4.846 4.350 -0.019 0.000 0.259 64 T C 0.654 175.327 174.700 -0.045 0.000 1.015 64 T CA -0.138 61.915 62.100 -0.078 0.000 0.908 64 T CB -0.016 68.805 68.868 -0.078 0.000 1.054 64 T HN 0.171 nan 8.240 nan 0.000 0.567 65 A N 2.322 125.138 122.820 -0.005 0.000 2.429 65 A HA 0.429 4.738 4.320 -0.019 0.000 0.242 65 A C 0.541 178.149 177.584 0.039 0.000 1.088 65 A CA -0.342 51.731 52.037 0.060 0.000 0.784 65 A CB -0.284 18.856 19.000 0.234 0.000 1.038 65 A HN 0.787 nan 8.150 nan 0.000 0.501 66 D N -0.101 120.316 120.400 0.029 0.000 2.390 66 D HA 0.044 4.672 4.640 -0.019 0.000 0.236 66 D C -0.018 176.288 176.300 0.011 0.000 1.189 66 D CA 0.047 54.056 54.000 0.015 0.000 0.887 66 D CB 0.366 41.172 40.800 0.011 0.000 1.198 66 D HN 0.398 nan 8.370 nan 0.000 0.444 67 D N 0.036 120.441 120.400 0.007 0.000 2.417 67 D HA -0.126 4.502 4.640 -0.019 0.000 0.225 67 D C 1.579 177.878 176.300 -0.002 0.000 0.983 67 D CA 0.585 54.588 54.000 0.005 0.000 0.949 67 D CB -0.080 40.723 40.800 0.005 0.000 0.879 67 D HN 0.430 nan 8.370 nan 0.000 0.520 68 R N -0.096 120.398 120.500 -0.010 0.000 2.189 68 R HA -0.059 4.270 4.340 -0.019 0.000 0.218 68 R C 2.216 178.495 176.300 -0.035 0.000 1.074 68 R CA 0.747 56.835 56.100 -0.021 0.000 0.991 68 R CB -0.001 30.282 30.300 -0.027 0.000 0.883 68 R HN 0.253 nan 8.270 nan 0.000 0.457 69 V N -1.491 118.399 119.914 -0.041 0.000 2.871 69 V HA -0.060 4.048 4.120 -0.019 0.000 0.256 69 V C 1.254 177.343 176.094 -0.010 0.000 1.082 69 V CA 1.246 63.512 62.300 -0.056 0.000 1.105 69 V CB -0.410 31.372 31.823 -0.068 0.000 0.713 69 V HN 0.081 nan 8.190 nan 0.000 0.473 70 N N 2.053 120.754 118.700 0.002 0.000 2.037 70 N HA -0.120 4.608 4.740 -0.019 0.000 0.196 70 N C -0.527 174.986 175.510 0.006 0.000 1.034 70 N CA 2.704 55.760 53.050 0.009 0.000 0.861 70 N CB -1.846 36.646 38.487 0.007 0.000 1.039 70 N HN 0.467 nan 8.380 nan 0.000 0.427 71 P HA 0.082 nan 4.420 nan 0.000 0.223 71 P C 0.617 177.923 177.300 0.011 0.000 1.151 71 P CA 0.743 63.846 63.100 0.004 0.000 0.787 71 P CB 0.113 31.815 31.700 0.003 0.000 0.788 72 C N -1.531 117.780 119.300 0.019 0.000 2.504 72 C HA 0.161 4.610 4.460 -0.019 0.000 0.279 72 C C 1.077 176.118 174.990 0.085 0.000 1.358 72 C CA -0.045 59.012 59.018 0.064 0.000 1.747 72 C CB -0.613 27.150 27.740 0.039 0.000 2.037 72 C HN 0.094 nan 8.230 nan 0.000 0.503 73 I N 2.157 122.752 120.570 0.043 0.000 2.307 73 I HA 0.268 4.426 4.170 -0.019 0.000 0.289 73 I C 1.333 177.433 176.117 -0.029 0.000 1.021 73 I CA 0.201 61.515 61.300 0.024 0.000 1.224 73 I CB 0.272 38.318 38.000 0.077 0.000 1.376 73 I HN 0.264 nan 8.210 nan 0.000 0.470 74 G N 4.756 113.492 108.800 -0.106 0.000 2.539 74 G HA2 0.323 4.272 3.960 -0.019 0.000 0.215 74 G HA3 0.323 4.272 3.960 -0.019 0.000 0.215 74 G C 0.613 175.456 174.900 -0.094 0.000 1.141 74 G CA 0.373 45.404 45.100 -0.116 0.000 0.806 74 G HN 0.724 nan 8.290 nan 0.000 0.533 75 G N -1.522 107.230 108.800 -0.080 0.000 2.698 75 G HA2 0.489 4.438 3.960 -0.019 0.000 0.293 75 G HA3 0.489 4.438 3.960 -0.019 0.000 0.293 75 G C -2.137 172.861 174.900 0.163 0.000 1.437 75 G CA -0.383 44.754 45.100 0.061 0.000 0.852 75 G HN 0.341 nan 8.290 nan 0.000 0.499 76 V N 1.364 121.443 119.914 0.275 0.000 2.525 76 V HA 0.423 4.532 4.120 -0.019 0.000 0.299 76 V C -0.232 175.916 176.094 0.089 0.000 1.034 76 V CA -0.560 61.825 62.300 0.141 0.000 0.863 76 V CB 1.526 33.363 31.823 0.024 0.000 0.999 76 V HN 0.664 nan 8.190 nan 0.000 0.423 77 I N 5.874 126.488 120.570 0.073 0.000 2.365 77 I HA 0.468 4.627 4.170 -0.019 0.000 0.291 77 I C -0.404 175.664 176.117 -0.082 0.000 1.004 77 I CA -0.181 61.089 61.300 -0.051 0.000 1.311 77 I CB 1.040 39.070 38.000 0.050 0.000 1.401 77 I HN 0.350 nan 8.210 nan 0.000 0.491 78 L N 5.292 126.428 121.223 -0.146 0.000 2.301 78 L HA 0.536 4.864 4.340 -0.019 0.000 0.264 78 L C -0.586 176.273 176.870 -0.020 0.000 1.016 78 L CA -0.800 53.985 54.840 -0.092 0.000 0.821 78 L CB 2.172 44.142 42.059 -0.148 0.000 1.346 78 L HN 0.387 nan 8.230 nan 0.000 0.429 79 F N -0.390 119.504 119.950 -0.093 0.000 2.378 79 F HA 0.263 4.790 4.527 0.000 0.000 0.325 79 F C 1.418 177.224 175.800 0.010 0.000 1.097 79 F CA -0.099 57.882 58.000 -0.031 0.000 1.079 79 F CB 0.906 39.913 39.000 0.010 0.000 1.240 79 F HN 0.547 nan 8.300 nan 0.000 0.519 80 H N 1.698 120.243 119.070 -0.875 0.000 2.292 80 H HA -0.247 4.297 4.556 -0.021 0.000 0.292 80 H C 2.153 177.397 175.328 -0.141 0.000 1.100 80 H CA 2.717 58.481 56.048 -0.473 0.000 1.238 80 H CB -0.121 29.330 29.762 -0.519 0.000 1.355 80 H HN 0.820 nan 8.280 nan 0.000 0.484 81 E N -0.933 119.212 120.200 -0.091 0.000 2.049 81 E HA -0.211 4.127 4.350 -0.019 0.000 0.198 81 E C 1.978 178.670 176.600 0.153 0.000 1.007 81 E CA 2.102 58.600 56.400 0.163 0.000 0.809 81 E CB -0.174 29.720 29.700 0.323 0.000 0.749 81 E HN 0.599 nan 8.360 nan 0.000 0.450 82 T N 1.513 116.164 114.554 0.162 0.000 2.881 82 T HA -0.159 4.179 4.350 -0.019 0.000 0.270 82 T C 1.754 176.515 174.700 0.102 0.000 1.068 82 T CA 1.013 63.220 62.100 0.179 0.000 1.131 82 T CB -0.252 68.666 68.868 0.084 0.000 0.871 82 T HN 0.136 nan 8.240 nan 0.000 0.479 83 L N 0.221 121.365 121.223 -0.132 0.000 2.131 83 L HA -0.037 4.291 4.340 -0.019 0.000 0.210 83 L C 1.110 177.634 176.870 -0.576 0.000 1.092 83 L CA 1.647 56.247 54.840 -0.400 0.000 0.759 83 L CB -0.471 41.192 42.059 -0.661 0.000 0.903 83 L HN 0.305 nan 8.230 nan 0.000 0.435 84 Y N -1.181 119.070 120.300 -0.082 0.000 2.607 84 Y HA 0.343 4.882 4.550 -0.020 0.000 0.266 84 Y C 0.838 176.696 175.900 -0.070 0.000 1.178 84 Y CA -0.538 57.513 58.100 -0.081 0.000 1.226 84 Y CB -0.132 38.261 38.460 -0.112 0.000 1.144 84 Y HN 0.225 nan 8.280 nan 0.000 0.528 85 Q N 0.652 120.462 119.800 0.016 0.000 2.193 85 Q HA 0.464 4.792 4.340 -0.019 0.000 0.246 85 Q C -0.561 175.052 176.000 -0.645 0.000 0.959 85 Q CA -0.725 54.996 55.803 -0.136 0.000 0.904 85 Q CB 1.619 30.429 28.738 0.120 0.000 1.238 85 Q HN 0.157 nan 8.270 nan 0.000 0.469 86 K N 0.094 120.056 120.400 -0.731 0.000 2.328 86 K HA 0.655 4.963 4.320 -0.019 0.000 0.246 86 K C -0.955 175.130 176.600 -0.859 0.000 0.955 86 K CA -0.689 55.118 56.287 -0.800 0.000 0.817 86 K CB 1.891 34.185 32.500 -0.343 0.000 1.208 86 K HN 0.632 nan 8.250 nan 0.000 0.432 87 A N 0.770 123.214 122.820 -0.627 0.000 2.267 87 A HA 0.089 4.398 4.320 -0.019 0.000 0.271 87 A C 0.384 177.909 177.584 -0.098 0.000 1.131 87 A CA -0.110 51.811 52.037 -0.193 0.000 0.818 87 A CB 0.028 19.032 19.000 0.008 0.000 1.118 87 A HN 0.834 nan 8.150 nan 0.000 0.501 88 D N -0.034 120.361 120.400 -0.008 0.000 2.263 88 D HA -0.127 4.502 4.640 -0.019 0.000 0.208 88 D C 0.698 176.995 176.300 -0.004 0.000 0.971 88 D CA 1.701 55.710 54.000 0.014 0.000 0.867 88 D CB -0.188 40.644 40.800 0.052 0.000 0.929 88 D HN 0.691 nan 8.370 nan 0.000 0.492 89 D N -1.227 119.162 120.400 -0.017 0.000 2.319 89 D HA 0.150 4.778 4.640 -0.019 0.000 0.230 89 D C 1.529 177.808 176.300 -0.034 0.000 1.094 89 D CA 0.560 54.550 54.000 -0.017 0.000 0.856 89 D CB -0.069 40.725 40.800 -0.010 0.000 0.915 89 D HN 0.162 nan 8.370 nan 0.000 0.517 90 G N 0.326 109.092 108.800 -0.058 0.000 2.205 90 G HA2 -0.341 3.608 3.960 -0.019 0.000 0.261 90 G HA3 -0.341 3.608 3.960 -0.019 0.000 0.261 90 G C 0.316 175.161 174.900 -0.091 0.000 0.980 90 G CA -0.108 44.951 45.100 -0.069 0.000 0.632 90 G HN 0.453 nan 8.290 nan 0.000 0.533 91 R N 1.243 121.687 120.500 -0.093 0.000 2.389 91 R HA 0.381 4.709 4.340 -0.019 0.000 0.295 91 R C -2.464 173.737 176.300 -0.165 0.000 1.075 91 R CA -1.552 54.493 56.100 -0.092 0.000 1.005 91 R CB 0.549 30.820 30.300 -0.048 0.000 0.987 91 R HN 0.142 nan 8.270 nan 0.000 0.452 92 P HA -0.044 nan 4.420 nan 0.000 0.268 92 P C 0.172 177.401 177.300 -0.119 0.000 1.205 92 P CA 0.037 63.025 63.100 -0.187 0.000 0.771 92 P CB 0.349 31.986 31.700 -0.105 0.000 0.858 93 F N 3.637 123.534 119.950 -0.089 0.000 2.154 93 F HA -0.126 4.395 4.527 -0.010 0.000 0.301 93 F C -0.546 175.190 175.800 -0.106 0.000 1.087 93 F CA 1.720 59.658 58.000 -0.102 0.000 1.274 93 F CB -2.622 36.306 39.000 -0.119 0.000 1.009 93 F HN 0.442 nan 8.300 nan 0.000 0.485 94 P HA -0.200 nan 4.420 nan 0.000 0.216 94 P C 1.728 179.030 177.300 0.002 0.000 1.153 94 P CA 1.594 64.686 63.100 -0.014 0.000 0.848 94 P CB -0.148 31.506 31.700 -0.077 0.000 0.787 95 Q N -0.194 119.606 119.800 0.000 0.000 2.084 95 Q HA -0.128 4.200 4.340 -0.019 0.000 0.202 95 Q C 1.877 177.888 176.000 0.018 0.000 0.978 95 Q CA 1.493 57.298 55.803 0.002 0.000 0.844 95 Q CB -0.441 28.291 28.738 -0.010 0.000 0.898 95 Q HN 0.018 nan 8.270 nan 0.000 0.426 96 V N 1.254 121.194 119.914 0.042 0.000 2.261 96 V HA -0.296 3.813 4.120 -0.019 0.000 0.246 96 V C 2.401 178.515 176.094 0.035 0.000 1.047 96 V CA 1.405 63.737 62.300 0.054 0.000 1.015 96 V CB -0.572 31.324 31.823 0.122 0.000 0.642 96 V HN 0.419 nan 8.190 nan 0.000 0.446 97 I N 0.184 120.773 120.570 0.031 0.000 2.118 97 I HA -0.267 3.892 4.170 -0.019 0.000 0.241 97 I C 2.453 178.583 176.117 0.021 0.000 1.070 97 I CA 1.885 63.194 61.300 0.015 0.000 1.327 97 I CB -1.316 36.687 38.000 0.005 0.000 1.034 97 I HN 0.386 nan 8.210 nan 0.000 0.405 98 K N 1.000 121.412 120.400 0.020 0.000 2.026 98 K HA -0.152 4.156 4.320 -0.019 0.000 0.208 98 K C 2.142 178.753 176.600 0.017 0.000 1.048 98 K CA 1.939 58.238 56.287 0.020 0.000 0.929 98 K CB -0.336 32.173 32.500 0.016 0.000 0.713 98 K HN 0.424 nan 8.250 nan 0.000 0.439 99 S N 1.333 117.042 115.700 0.015 0.000 2.440 99 S HA -0.146 4.313 4.470 -0.019 0.000 0.238 99 S C 1.405 176.013 174.600 0.013 0.000 1.010 99 S CA 1.178 59.386 58.200 0.013 0.000 0.972 99 S CB -0.173 63.034 63.200 0.011 0.000 0.774 99 S HN 0.236 nan 8.310 nan 0.000 0.501 100 K N 0.669 121.078 120.400 0.016 0.000 2.446 100 K HA 0.350 4.659 4.320 -0.019 0.000 0.203 100 K C 1.027 177.636 176.600 0.016 0.000 1.027 100 K CA 0.277 56.574 56.287 0.016 0.000 1.166 100 K CB 0.088 32.599 32.500 0.019 0.000 0.869 100 K HN 0.487 nan 8.250 nan 0.000 0.504 101 G N 0.940 109.749 108.800 0.015 0.000 2.148 101 G HA2 -0.240 3.709 3.960 -0.019 0.000 0.254 101 G HA3 -0.240 3.709 3.960 -0.019 0.000 0.254 101 G C 0.273 175.182 174.900 0.016 0.000 0.981 101 G CA -0.083 45.025 45.100 0.013 0.000 0.670 101 G HN 0.484 nan 8.290 nan 0.000 0.528 102 G N -1.165 107.650 108.800 0.025 0.000 2.410 102 G HA2 0.696 4.644 3.960 -0.019 0.000 0.330 102 G HA3 0.696 4.644 3.960 -0.019 0.000 0.330 102 G C -0.152 174.785 174.900 0.061 0.000 1.142 102 G CA -0.121 45.001 45.100 0.036 0.000 0.902 102 G HN 0.865 nan 8.290 nan 0.000 0.491 103 V N 0.973 120.948 119.914 0.101 0.000 2.509 103 V HA 0.288 4.397 4.120 -0.019 0.000 0.284 103 V C 0.277 176.551 176.094 0.298 0.000 1.047 103 V CA -0.640 61.769 62.300 0.182 0.000 0.952 103 V CB 1.568 33.503 31.823 0.186 0.000 0.988 103 V HN 0.475 nan 8.190 nan 0.000 0.469 104 V N 3.788 123.796 119.914 0.156 0.000 2.432 104 V HA 0.676 4.785 4.120 -0.019 0.000 0.275 104 V C 0.778 176.619 176.094 -0.421 0.000 1.043 104 V CA 0.054 62.328 62.300 -0.043 0.000 0.925 104 V CB 1.167 32.934 31.823 -0.094 0.000 0.985 104 V HN 1.020 nan 8.190 nan 0.000 0.466 105 G N 3.702 111.947 108.800 -0.924 0.000 2.453 105 G HA2 0.729 4.678 3.960 -0.019 0.000 0.323 105 G HA3 0.729 4.678 3.960 -0.019 0.000 0.323 105 G C -1.566 172.859 174.900 -0.793 0.000 1.198 105 G CA -0.556 43.479 45.100 -1.775 0.000 0.959 105 G HN 0.592 nan 8.290 nan 0.000 0.482 106 I N 0.133 120.328 120.570 -0.625 0.000 2.533 106 I HA 0.442 4.600 4.170 -0.019 0.000 0.290 106 I C -0.206 175.753 176.117 -0.263 0.000 1.056 106 I CA -1.236 59.785 61.300 -0.464 0.000 1.057 106 I CB 1.989 39.548 38.000 -0.736 0.000 1.240 106 I HN 0.349 nan 8.210 nan 0.000 0.423 107 K N 6.416 126.725 120.400 -0.152 0.000 2.339 107 K HA 0.307 4.616 4.320 -0.019 0.000 0.286 107 K C 0.296 176.891 176.600 -0.008 0.000 1.050 107 K CA 0.110 56.382 56.287 -0.025 0.000 0.956 107 K CB 1.014 33.545 32.500 0.052 0.000 0.990 107 K HN 0.635 nan 8.250 nan 0.000 0.475 108 V N 0.009 119.963 119.914 0.065 0.000 3.556 108 V HA 0.085 4.194 4.120 -0.019 0.000 0.287 108 V C 0.218 176.346 176.094 0.058 0.000 1.422 108 V CA -0.028 62.366 62.300 0.157 0.000 1.038 108 V CB -0.440 31.591 31.823 0.346 0.000 0.850 108 V HN 0.794 nan 8.190 nan 0.000 0.437 109 D N 0.741 121.010 120.400 -0.219 0.000 2.357 109 D HA 0.202 4.831 4.640 -0.019 0.000 0.242 109 D C 0.265 176.330 176.300 -0.391 0.000 1.153 109 D CA -0.271 53.286 54.000 -0.738 0.000 0.918 109 D CB 0.767 40.703 40.800 -1.440 0.000 1.181 109 D HN 0.224 nan 8.370 nan 0.000 0.435 110 K N 0.697 120.852 120.400 -0.409 0.000 2.699 110 K HA 0.415 4.724 4.320 -0.019 0.000 0.210 110 K C 0.182 176.669 176.600 -0.189 0.000 1.076 110 K CA -0.254 55.920 56.287 -0.189 0.000 1.109 110 K CB 0.438 32.878 32.500 -0.100 0.000 0.862 110 K HN 0.737 nan 8.250 nan 0.000 0.470 111 G N 0.706 109.344 108.800 -0.269 0.000 2.795 111 G HA2 -0.238 3.711 3.960 -0.019 0.000 0.664 111 G HA3 -0.238 3.711 3.960 -0.019 0.000 0.664 111 G C -0.257 174.529 174.900 -0.191 0.000 1.381 111 G CA -0.536 44.443 45.100 -0.203 0.000 0.853 111 G HN 0.201 nan 8.290 nan 0.000 0.545 112 V N -1.741 118.097 119.914 -0.125 0.000 2.904 112 V HA 0.887 4.995 4.120 -0.019 0.000 0.305 112 V C 0.996 177.069 176.094 -0.036 0.000 1.067 112 V CA 0.140 62.395 62.300 -0.076 0.000 1.044 112 V CB 1.200 32.994 31.823 -0.047 0.000 1.050 112 V HN 2.297 nan 8.190 nan 0.000 0.475 113 V N -0.772 119.135 119.914 -0.012 0.000 2.971 113 V HA 0.740 4.849 4.120 -0.019 0.000 0.309 113 V C -2.789 173.313 176.094 0.013 0.000 1.130 113 V CA -2.153 60.148 62.300 0.002 0.000 0.964 113 V CB 1.847 33.673 31.823 0.005 0.000 1.029 113 V HN 0.902 nan 8.190 nan 0.000 0.427 114 P HA 0.316 nan 4.420 nan 0.000 0.271 114 P C -0.780 176.531 177.300 0.018 0.000 1.216 114 P CA -0.117 62.992 63.100 0.014 0.000 0.776 114 P CB 1.183 32.884 31.700 0.002 0.000 0.881 115 L N 2.564 123.801 121.223 0.023 0.000 2.255 115 L HA 0.384 4.712 4.340 -0.019 0.000 0.289 115 L C 1.051 177.934 176.870 0.022 0.000 1.046 115 L CA -0.838 54.017 54.840 0.025 0.000 0.816 115 L CB 0.925 43.002 42.059 0.031 0.000 1.197 115 L HN 0.438 nan 8.230 nan 0.000 0.427 116 A N 2.624 125.455 122.820 0.019 0.000 2.520 116 A HA 0.427 4.735 4.320 -0.019 0.000 0.235 116 A C 1.289 178.884 177.584 0.019 0.000 1.065 116 A CA 0.675 52.721 52.037 0.016 0.000 0.764 116 A CB 0.056 19.064 19.000 0.013 0.000 1.002 116 A HN 1.134 nan 8.150 nan 0.000 0.502 117 G N 0.742 109.553 108.800 0.018 0.000 2.148 117 G HA2 -0.124 3.825 3.960 -0.019 0.000 0.254 117 G HA3 -0.124 3.825 3.960 -0.019 0.000 0.254 117 G C 0.463 175.380 174.900 0.028 0.000 0.981 117 G CA 1.354 46.467 45.100 0.021 0.000 0.670 117 G HN 2.282 nan 8.290 nan 0.000 0.528 118 T N -2.797 111.777 114.554 0.032 0.000 2.940 118 T HA 0.610 4.949 4.350 -0.019 0.000 0.288 118 T C -0.057 174.673 174.700 0.050 0.000 1.045 118 T CA -0.225 61.902 62.100 0.044 0.000 1.018 118 T CB 1.939 70.832 68.868 0.042 0.000 1.151 118 T HN 0.252 nan 8.240 nan 0.000 0.529 119 N N 0.203 118.944 118.700 0.067 0.000 3.188 119 N HA 0.383 5.111 4.740 -0.019 0.000 0.279 119 N C 1.226 176.769 175.510 0.055 0.000 1.213 119 N CA 0.726 53.816 53.050 0.066 0.000 1.138 119 N CB -0.940 37.601 38.487 0.090 0.000 1.417 119 N HN 1.210 nan 8.380 nan 0.000 0.526 120 G N 1.004 109.830 108.800 0.043 0.000 2.160 120 G HA2 -0.275 3.674 3.960 -0.019 0.000 0.251 120 G HA3 -0.275 3.674 3.960 -0.019 0.000 0.251 120 G C -0.110 174.820 174.900 0.049 0.000 1.008 120 G CA 0.185 45.311 45.100 0.044 0.000 0.724 120 G HN 0.579 nan 8.290 nan 0.000 0.514 121 E N 0.112 120.339 120.200 0.045 0.000 2.314 121 E HA 0.624 4.963 4.350 -0.019 0.000 0.262 121 E C 0.723 177.345 176.600 0.037 0.000 1.093 121 E CA 0.210 56.636 56.400 0.043 0.000 0.908 121 E CB 1.040 30.766 29.700 0.044 0.000 1.091 121 E HN 0.463 nan 8.360 nan 0.000 0.425 122 T N -1.951 112.624 114.554 0.035 0.000 2.865 122 T HA 0.563 4.902 4.350 -0.019 0.000 0.294 122 T C -0.272 174.450 174.700 0.036 0.000 1.119 122 T CA -0.787 61.332 62.100 0.031 0.000 1.007 122 T CB 1.990 70.872 68.868 0.024 0.000 1.225 122 T HN 0.395 nan 8.240 nan 0.000 0.515 123 T N -0.635 113.943 114.554 0.040 0.000 2.742 123 T HA 0.719 5.057 4.350 -0.019 0.000 0.282 123 T C -1.156 173.578 174.700 0.057 0.000 1.025 123 T CA -0.441 61.698 62.100 0.065 0.000 1.020 123 T CB 1.693 70.607 68.868 0.076 0.000 1.317 123 T HN 0.872 nan 8.240 nan 0.000 0.538 124 T N 2.023 116.647 114.554 0.116 0.000 2.863 124 T HA 0.561 4.900 4.350 -0.019 0.000 0.285 124 T C -0.721 174.053 174.700 0.123 0.000 1.009 124 T CA -0.732 61.382 62.100 0.023 0.000 0.989 124 T CB 1.563 70.365 68.868 -0.109 0.000 1.004 124 T HN 0.726 nan 8.240 nan 0.000 0.455 125 Q N 0.750 120.515 119.800 -0.059 0.000 2.240 125 Q HA 0.771 5.100 4.340 -0.019 0.000 0.260 125 Q C 0.487 176.421 176.000 -0.110 0.000 1.018 125 Q CA -1.016 54.814 55.803 0.045 0.000 0.898 125 Q CB 1.467 30.216 28.738 0.018 0.000 1.301 125 Q HN 0.865 nan 8.270 nan 0.000 0.469 126 G N -0.175 108.723 108.800 0.163 0.000 2.507 126 G HA2 -0.143 3.806 3.960 -0.019 0.000 0.205 126 G HA3 -0.143 3.806 3.960 -0.019 0.000 0.205 126 G C 0.366 175.540 174.900 0.456 0.000 0.996 126 G CA -0.029 45.174 45.100 0.172 0.000 0.776 126 G HN 0.494 nan 8.290 nan 0.000 0.532 127 L N 0.690 122.170 121.223 0.429 0.000 2.240 127 L HA 0.188 4.517 4.340 -0.019 0.000 0.211 127 L C 0.479 177.447 176.870 0.164 0.000 1.106 127 L CA 0.262 55.263 54.840 0.267 0.000 0.793 127 L CB -0.255 41.900 42.059 0.160 0.000 0.927 127 L HN 0.045 nan 8.230 nan 0.000 0.446 128 D N 1.409 121.889 120.400 0.134 0.000 2.451 128 D HA 0.185 4.814 4.640 -0.019 0.000 0.254 128 D C 1.236 177.579 176.300 0.071 0.000 1.204 128 D CA 1.161 55.211 54.000 0.084 0.000 0.896 128 D CB 0.706 41.543 40.800 0.062 0.000 1.136 128 D HN 0.301 nan 8.370 nan 0.000 0.499 129 G N 2.151 110.983 108.800 0.053 0.000 2.168 129 G HA2 -0.342 3.607 3.960 -0.019 0.000 0.257 129 G HA3 -0.342 3.607 3.960 -0.019 0.000 0.257 129 G C 0.990 175.920 174.900 0.051 0.000 0.997 129 G CA 0.495 45.617 45.100 0.035 0.000 0.708 129 G HN 0.509 nan 8.290 nan 0.000 0.520 130 L N 0.981 122.258 121.223 0.091 0.000 2.083 130 L HA 0.119 4.448 4.340 -0.019 0.000 0.209 130 L C 2.737 179.664 176.870 0.095 0.000 1.083 130 L CA 2.994 57.913 54.840 0.132 0.000 0.752 130 L CB -0.785 41.389 42.059 0.192 0.000 0.899 130 L HN 0.388 nan 8.230 nan 0.000 0.433 131 S N -0.729 115.009 115.700 0.063 0.000 2.359 131 S HA -0.225 4.234 4.470 -0.019 0.000 0.224 131 S C 1.859 176.474 174.600 0.025 0.000 1.035 131 S CA 1.666 59.892 58.200 0.043 0.000 1.018 131 S CB -0.204 63.013 63.200 0.029 0.000 0.876 131 S HN 0.596 nan 8.310 nan 0.000 0.448 132 E N 0.893 121.096 120.200 0.006 0.000 2.106 132 E HA -0.001 4.338 4.350 -0.019 0.000 0.192 132 E C 2.404 178.965 176.600 -0.065 0.000 0.984 132 E CA 0.896 57.283 56.400 -0.023 0.000 0.806 132 E CB -0.164 29.519 29.700 -0.029 0.000 0.750 132 E HN 0.443 nan 8.360 nan 0.000 0.458 133 R N -0.241 120.211 120.500 -0.080 0.000 2.081 133 R HA -0.067 4.261 4.340 -0.019 0.000 0.235 133 R C 2.341 178.517 176.300 -0.206 0.000 1.131 133 R CA 1.338 57.294 56.100 -0.239 0.000 0.960 133 R CB -0.696 29.512 30.300 -0.154 0.000 0.856 133 R HN 0.271 nan 8.270 nan 0.000 0.436 134 C N 0.225 119.555 119.300 0.050 0.000 2.429 134 C HA -0.047 4.402 4.460 -0.019 0.000 0.277 134 C C 2.954 178.004 174.990 0.100 0.000 1.262 134 C CA 0.738 59.856 59.018 0.167 0.000 1.733 134 C CB -0.930 26.899 27.740 0.148 0.000 2.010 134 C HN 0.580 nan 8.230 nan 0.000 0.483 135 A N -0.152 122.691 122.820 0.037 0.000 1.902 135 A HA -0.257 4.052 4.320 -0.019 0.000 0.217 135 A C 2.062 179.661 177.584 0.024 0.000 1.181 135 A CA 2.218 54.272 52.037 0.029 0.000 0.623 135 A CB -0.626 18.380 19.000 0.010 0.000 0.818 135 A HN 0.594 nan 8.150 nan 0.000 0.443 136 Q N -1.347 118.436 119.800 -0.027 0.000 2.049 136 Q HA -0.128 4.201 4.340 -0.019 0.000 0.198 136 Q C 1.732 177.772 176.000 0.067 0.000 0.971 136 Q CA 1.805 57.590 55.803 -0.029 0.000 0.833 136 Q CB -0.550 28.110 28.738 -0.130 0.000 0.896 136 Q HN 0.670 nan 8.270 nan 0.000 0.434 137 Y N 0.405 120.757 120.300 0.087 0.000 2.224 137 Y HA -0.144 4.397 4.550 -0.016 0.000 0.289 137 Y C 2.176 178.084 175.900 0.013 0.000 1.146 137 Y CA 1.467 59.599 58.100 0.054 0.000 1.182 137 Y CB -0.552 37.932 38.460 0.040 0.000 0.983 137 Y HN 0.123 nan 8.280 nan 0.000 0.524 138 K N 0.998 121.509 120.400 0.184 0.000 2.026 138 K HA -0.162 4.147 4.320 -0.019 0.000 0.208 138 K C 1.803 178.449 176.600 0.077 0.000 1.048 138 K CA 1.728 58.079 56.287 0.106 0.000 0.929 138 K CB -0.208 32.344 32.500 0.085 0.000 0.713 138 K HN 0.164 nan 8.250 nan 0.000 0.439 139 K N 0.200 120.645 120.400 0.075 0.000 2.209 139 K HA -0.100 4.209 4.320 -0.019 0.000 0.204 139 K C 0.632 177.268 176.600 0.061 0.000 1.048 139 K CA 1.355 57.677 56.287 0.058 0.000 0.940 139 K CB -0.014 32.516 32.500 0.051 0.000 0.729 139 K HN 0.231 nan 8.250 nan 0.000 0.451 140 D N -0.638 119.813 120.400 0.084 0.000 2.336 140 D HA 0.073 4.702 4.640 -0.019 0.000 0.228 140 D C 0.949 177.238 176.300 -0.018 0.000 1.120 140 D CA 0.529 54.561 54.000 0.055 0.000 0.839 140 D CB 0.852 41.720 40.800 0.112 0.000 0.932 140 D HN 0.411 nan 8.370 nan 0.000 0.509 141 G N 0.188 108.988 108.800 0.000 0.000 2.218 141 G HA2 -0.169 3.780 3.960 -0.019 0.000 0.216 141 G HA3 -0.169 3.780 3.960 -0.019 0.000 0.216 141 G C 0.527 175.407 174.900 -0.033 0.000 0.994 141 G CA -0.042 45.045 45.100 -0.022 0.000 0.637 141 G HN 0.569 nan 8.290 nan 0.000 0.505 142 A N 0.207 123.002 122.820 -0.042 0.000 2.331 142 A HA 0.656 4.964 4.320 -0.019 0.000 0.283 142 A C 0.665 178.247 177.584 -0.004 0.000 1.142 142 A CA 0.491 52.476 52.037 -0.087 0.000 0.812 142 A CB 0.555 19.453 19.000 -0.171 0.000 1.074 142 A HN 0.114 nan 8.150 nan 0.000 0.497 143 D N 0.231 120.651 120.400 0.034 0.000 2.479 143 D HA 0.213 4.841 4.640 -0.019 0.000 0.216 143 D C -0.391 176.051 176.300 0.238 0.000 1.110 143 D CA 0.810 54.893 54.000 0.137 0.000 0.841 143 D CB 0.420 41.320 40.800 0.168 0.000 1.040 143 D HN 0.542 nan 8.370 nan 0.000 0.505 144 F N 0.050 120.008 119.950 0.014 0.000 2.664 144 F HA 0.810 5.323 4.527 -0.023 0.000 0.317 144 F C -1.296 174.528 175.800 0.039 0.000 1.108 144 F CA -1.571 56.443 58.000 0.023 0.000 0.957 144 F CB 1.186 40.190 39.000 0.008 0.000 1.365 144 F HN -0.189 nan 8.300 nan 0.000 0.475 145 A N 1.432 124.378 122.820 0.210 0.000 2.532 145 A HA 0.835 5.144 4.320 -0.019 0.000 0.290 145 A C -1.661 176.124 177.584 0.335 0.000 1.143 145 A CA -0.980 51.147 52.037 0.150 0.000 0.728 145 A CB 2.163 21.323 19.000 0.267 0.000 1.317 145 A HN 0.888 nan 8.150 nan 0.000 0.414 146 K N 0.456 121.015 120.400 0.266 0.000 2.464 146 K HA 0.435 4.744 4.320 -0.019 0.000 0.253 146 K C -2.267 174.395 176.600 0.103 0.000 0.933 146 K CA -0.433 55.999 56.287 0.243 0.000 0.801 146 K CB 1.979 34.570 32.500 0.152 0.000 1.271 146 K HN 0.764 nan 8.250 nan 0.000 0.430 147 W N 5.582 126.698 121.300 -0.307 0.000 2.968 147 W HA 0.373 5.025 4.660 -0.013 0.000 0.337 147 W C -1.728 174.610 176.519 -0.303 0.000 1.060 147 W CA -0.603 56.400 57.345 -0.571 0.000 1.240 147 W CB 1.324 29.822 29.460 -1.604 0.000 1.370 147 W HN 0.655 nan 8.180 nan 0.000 0.459 148 R N 5.273 125.639 120.500 -0.223 0.000 2.295 148 R HA 0.613 4.941 4.340 -0.019 0.000 0.324 148 R C -1.156 175.093 176.300 -0.085 0.000 0.968 148 R CA -0.016 56.032 56.100 -0.088 0.000 0.837 148 R CB 0.834 31.069 30.300 -0.109 0.000 1.133 148 R HN 0.447 nan 8.270 nan 0.000 0.450 149 C N 3.800 123.140 119.300 0.067 0.000 2.391 149 C HA 0.633 5.082 4.460 -0.019 0.000 0.339 149 C C -0.496 174.510 174.990 0.026 0.000 1.205 149 C CA -0.554 58.508 59.018 0.075 0.000 1.937 149 C CB 1.565 29.390 27.740 0.142 0.000 2.341 149 C HN 0.562 nan 8.230 nan 0.000 0.516 150 V N 4.173 124.095 119.914 0.014 0.000 2.531 150 V HA 0.573 4.682 4.120 -0.019 0.000 0.301 150 V C -0.423 175.681 176.094 0.017 0.000 1.034 150 V CA -0.308 61.996 62.300 0.006 0.000 0.865 150 V CB 1.422 33.235 31.823 -0.016 0.000 0.995 150 V HN 0.687 nan 8.190 nan 0.000 0.424 151 L N 3.747 124.981 121.223 0.019 0.000 2.341 151 L HA 0.722 5.051 4.340 -0.019 0.000 0.267 151 L C -0.483 176.399 176.870 0.021 0.000 1.009 151 L CA -0.759 54.094 54.840 0.022 0.000 0.819 151 L CB 2.477 44.547 42.059 0.019 0.000 1.323 151 L HN 0.546 nan 8.230 nan 0.000 0.425 152 K N 1.805 122.219 120.400 0.023 0.000 2.427 152 K HA 0.583 4.891 4.320 -0.019 0.000 0.252 152 K C -1.295 175.308 176.600 0.005 0.000 0.931 152 K CA -0.570 55.732 56.287 0.025 0.000 0.793 152 K CB 1.974 34.500 32.500 0.043 0.000 1.211 152 K HN 0.482 nan 8.250 nan 0.000 0.426 153 I N 3.364 123.910 120.570 -0.040 0.000 2.352 153 I HA 0.371 4.529 4.170 -0.019 0.000 0.290 153 I C 0.615 176.717 176.117 -0.026 0.000 1.036 153 I CA -0.021 61.212 61.300 -0.112 0.000 1.336 153 I CB 1.307 39.040 38.000 -0.444 0.000 1.407 153 I HN 0.805 nan 8.210 nan 0.000 0.497 154 G N 4.666 113.470 108.800 0.006 0.000 2.706 154 G HA2 0.208 4.157 3.960 -0.019 0.000 0.307 154 G HA3 0.208 4.157 3.960 -0.019 0.000 0.307 154 G C 0.422 175.335 174.900 0.021 0.000 1.307 154 G CA -0.318 44.801 45.100 0.033 0.000 0.790 154 G HN 0.534 nan 8.290 nan 0.000 0.503 155 E N -0.449 119.731 120.200 -0.033 0.000 2.110 155 E HA -0.171 4.167 4.350 -0.019 0.000 0.193 155 E C 0.918 177.569 176.600 0.086 0.000 0.988 155 E CA 1.750 58.112 56.400 -0.063 0.000 0.804 155 E CB -0.231 29.307 29.700 -0.270 0.000 0.745 155 E HN 0.763 nan 8.360 nan 0.000 0.458 156 H N 0.254 119.347 119.070 0.038 0.000 2.784 156 H HA 0.217 4.762 4.556 -0.019 0.000 0.273 156 H C -0.011 175.338 175.328 0.035 0.000 1.112 156 H CA 0.124 56.193 56.048 0.035 0.000 1.162 156 H CB 0.913 30.694 29.762 0.032 0.000 1.586 156 H HN 0.188 nan 8.280 nan 0.000 0.548 157 T N -0.783 113.849 114.554 0.131 0.000 2.907 157 T HA 0.358 4.696 4.350 -0.019 0.000 0.292 157 T C -3.068 171.666 174.700 0.057 0.000 1.043 157 T CA -2.490 59.661 62.100 0.086 0.000 1.003 157 T CB 2.968 71.876 68.868 0.068 0.000 1.084 157 T HN -0.161 nan 8.240 nan 0.000 0.483 158 P HA 0.244 nan 4.420 nan 0.000 0.279 158 P C 0.057 177.392 177.300 0.057 0.000 1.239 158 P CA -0.287 62.841 63.100 0.048 0.000 0.789 158 P CB 0.897 32.615 31.700 0.031 0.000 0.933 159 S N 1.660 117.394 115.700 0.056 0.000 2.632 159 S HA 0.382 4.841 4.470 -0.019 0.000 0.267 159 S C 1.610 176.233 174.600 0.037 0.000 1.276 159 S CA -0.063 58.168 58.200 0.051 0.000 0.998 159 S CB 0.658 63.887 63.200 0.049 0.000 0.953 159 S HN 0.516 nan 8.310 nan 0.000 0.547 160 A N 1.058 123.897 122.820 0.032 0.000 1.908 160 A HA -0.085 4.223 4.320 -0.019 0.000 0.218 160 A C 2.049 179.647 177.584 0.022 0.000 1.181 160 A CA 1.794 53.846 52.037 0.025 0.000 0.627 160 A CB -1.134 17.879 19.000 0.022 0.000 0.818 160 A HN 1.000 nan 8.150 nan 0.000 0.445 161 L N -0.269 120.968 121.223 0.024 0.000 2.017 161 L HA -0.071 4.258 4.340 -0.019 0.000 0.208 161 L C 2.663 179.549 176.870 0.026 0.000 1.073 161 L CA 2.385 57.240 54.840 0.024 0.000 0.745 161 L CB -0.864 41.210 42.059 0.024 0.000 0.894 161 L HN 0.340 nan 8.230 nan 0.000 0.432 162 A N -0.049 122.789 122.820 0.030 0.000 1.908 162 A HA -0.187 4.122 4.320 -0.019 0.000 0.218 162 A C 2.189 179.788 177.584 0.026 0.000 1.181 162 A CA 2.066 54.122 52.037 0.031 0.000 0.627 162 A CB -0.820 18.201 19.000 0.035 0.000 0.818 162 A HN 0.482 nan 8.150 nan 0.000 0.445 163 I N -0.712 119.870 120.570 0.021 0.000 2.142 163 I HA -0.232 3.926 4.170 -0.019 0.000 0.240 163 I C 2.653 178.773 176.117 0.006 0.000 1.078 163 I CA 1.657 62.963 61.300 0.011 0.000 1.343 163 I CB -1.104 36.900 38.000 0.007 0.000 1.046 163 I HN 0.409 nan 8.210 nan 0.000 0.405 164 M N 1.050 120.656 119.600 0.011 0.000 2.067 164 M HA -0.242 4.227 4.480 -0.019 0.000 0.260 164 M C 2.192 178.499 176.300 0.012 0.000 1.069 164 M CA 2.105 57.411 55.300 0.010 0.000 1.117 164 M CB -0.738 31.871 32.600 0.015 0.000 1.334 164 M HN 0.211 nan 8.290 nan 0.000 0.407 165 E N 0.797 121.009 120.200 0.020 0.000 2.051 165 E HA -0.177 4.162 4.350 -0.019 0.000 0.192 165 E C 1.662 178.276 176.600 0.024 0.000 0.991 165 E CA 2.009 58.424 56.400 0.026 0.000 0.799 165 E CB -0.576 29.146 29.700 0.035 0.000 0.748 165 E HN 0.572 nan 8.360 nan 0.000 0.449 166 N N 0.070 118.787 118.700 0.029 0.000 2.166 166 N HA -0.139 4.589 4.740 -0.019 0.000 0.186 166 N C 1.682 177.188 175.510 -0.006 0.000 1.019 166 N CA 1.445 54.518 53.050 0.039 0.000 0.856 166 N CB -0.278 38.235 38.487 0.044 0.000 0.993 166 N HN 0.335 nan 8.380 nan 0.000 0.426 167 A N 1.193 123.996 122.820 -0.030 0.000 1.933 167 A HA -0.159 4.150 4.320 -0.019 0.000 0.218 167 A C 2.115 179.632 177.584 -0.113 0.000 1.175 167 A CA 1.549 53.541 52.037 -0.075 0.000 0.628 167 A CB -0.677 18.287 19.000 -0.060 0.000 0.814 167 A HN 0.314 nan 8.150 nan 0.000 0.444 168 N N -0.447 118.208 118.700 -0.075 0.000 2.106 168 N HA -0.120 4.608 4.740 -0.019 0.000 0.188 168 N C 1.547 176.929 175.510 -0.212 0.000 1.029 168 N CA 1.542 54.530 53.050 -0.103 0.000 0.848 168 N CB -0.283 38.208 38.487 0.006 0.000 1.007 168 N HN 0.132 nan 8.380 nan 0.000 0.423 169 V N 0.388 120.224 119.914 -0.130 0.000 2.515 169 V HA -0.078 4.030 4.120 -0.019 0.000 0.250 169 V C 2.019 177.874 176.094 -0.398 0.000 1.058 169 V CA 1.191 63.384 62.300 -0.179 0.000 1.064 169 V CB -0.362 31.473 31.823 0.020 0.000 0.675 169 V HN 0.360 nan 8.190 nan 0.000 0.461 170 L N -0.137 120.898 121.223 -0.314 0.000 2.083 170 L HA -0.106 4.223 4.340 -0.019 0.000 0.209 170 L C 2.711 179.396 176.870 -0.307 0.000 1.083 170 L CA 1.600 56.240 54.840 -0.333 0.000 0.752 170 L CB -0.696 41.264 42.059 -0.164 0.000 0.899 170 L HN 0.425 nan 8.230 nan 0.000 0.433 171 A N -0.474 122.111 122.820 -0.392 0.000 1.930 171 A HA -0.164 4.144 4.320 -0.019 0.000 0.217 171 A C 2.350 179.602 177.584 -0.553 0.000 1.175 171 A CA 1.109 52.841 52.037 -0.508 0.000 0.627 171 A CB -0.341 18.209 19.000 -0.749 0.000 0.815 171 A HN 0.224 nan 8.150 nan 0.000 0.443 172 R N -1.336 118.825 120.500 -0.565 0.000 2.081 172 R HA -0.151 4.178 4.340 -0.019 0.000 0.235 172 R C 2.098 178.236 176.300 -0.270 0.000 1.131 172 R CA 1.794 57.695 56.100 -0.333 0.000 0.960 172 R CB -1.116 29.049 30.300 -0.226 0.000 0.856 172 R HN 0.798 nan 8.270 nan 0.000 0.436 173 Y N 0.976 120.951 120.300 -0.542 0.000 2.181 173 Y HA -0.123 4.417 4.550 -0.016 0.000 0.288 173 Y C 2.117 177.848 175.900 -0.283 0.000 1.146 173 Y CA 1.268 59.041 58.100 -0.544 0.000 1.164 173 Y CB -0.462 37.316 38.460 -1.136 0.000 0.982 173 Y HN 0.025 nan 8.280 nan 0.000 0.515 174 A N -0.408 121.993 122.820 -0.699 0.000 1.898 174 A HA -0.162 4.147 4.320 -0.019 0.000 0.216 174 A C 2.524 179.906 177.584 -0.337 0.000 1.181 174 A CA 1.795 53.451 52.037 -0.636 0.000 0.620 174 A CB -1.429 17.349 19.000 -0.369 0.000 0.819 174 A HN 0.547 nan 8.150 nan 0.000 0.442 175 S N -0.313 115.255 115.700 -0.220 0.000 2.356 175 S HA -0.133 4.326 4.470 -0.019 0.000 0.223 175 S C 1.914 176.470 174.600 -0.074 0.000 1.032 175 S CA 1.526 59.675 58.200 -0.085 0.000 1.005 175 S CB -0.508 62.684 63.200 -0.014 0.000 0.867 175 S HN 0.482 nan 8.310 nan 0.000 0.449 176 I N 0.894 121.407 120.570 -0.095 0.000 2.226 176 I HA -0.215 3.944 4.170 -0.019 0.000 0.245 176 I C 2.572 178.663 176.117 -0.044 0.000 1.100 176 I CA 0.883 62.157 61.300 -0.043 0.000 1.374 176 I CB -0.517 37.476 38.000 -0.012 0.000 1.057 176 I HN 0.423 nan 8.210 nan 0.000 0.413 177 C N 0.365 119.592 119.300 -0.120 0.000 2.413 177 C HA -0.188 4.260 4.460 -0.019 0.000 0.276 177 C C 2.818 177.786 174.990 -0.036 0.000 1.236 177 C CA 0.924 59.891 59.018 -0.086 0.000 1.735 177 C CB -1.105 26.502 27.740 -0.222 0.000 2.031 177 C HN 0.519 nan 8.230 nan 0.000 0.474 178 Q N -0.226 119.544 119.800 -0.049 0.000 2.291 178 Q HA -0.171 4.158 4.340 -0.019 0.000 0.205 178 Q C 2.150 178.160 176.000 0.016 0.000 0.970 178 Q CA 0.902 56.709 55.803 0.007 0.000 0.876 178 Q CB -0.229 28.528 28.738 0.031 0.000 0.935 178 Q HN 0.671 nan 8.270 nan 0.000 0.455 179 Q N 0.238 120.042 119.800 0.007 0.000 2.369 179 Q HA -0.034 4.295 4.340 -0.019 0.000 0.206 179 Q C 0.294 176.305 176.000 0.018 0.000 0.963 179 Q CA 0.880 56.690 55.803 0.012 0.000 0.894 179 Q CB 0.160 28.905 28.738 0.012 0.000 0.965 179 Q HN 0.394 nan 8.270 nan 0.000 0.475 180 N N -1.128 117.587 118.700 0.025 0.000 2.282 180 N HA 0.221 4.949 4.740 -0.019 0.000 0.240 180 N C 0.337 175.875 175.510 0.046 0.000 1.182 180 N CA 0.494 53.566 53.050 0.037 0.000 0.874 180 N CB 1.331 39.847 38.487 0.048 0.000 1.126 180 N HN 0.198 nan 8.380 nan 0.000 0.516 181 G N 0.441 109.267 108.800 0.043 0.000 2.153 181 G HA2 -0.279 3.670 3.960 -0.019 0.000 0.252 181 G HA3 -0.279 3.670 3.960 -0.019 0.000 0.252 181 G C -0.230 174.713 174.900 0.071 0.000 0.994 181 G CA 0.079 45.211 45.100 0.054 0.000 0.698 181 G HN 0.236 nan 8.290 nan 0.000 0.521 182 I N 0.399 121.012 120.570 0.070 0.000 2.377 182 I HA 0.456 4.615 4.170 -0.019 0.000 0.293 182 I C 0.632 176.798 176.117 0.082 0.000 0.987 182 I CA -0.920 60.434 61.300 0.090 0.000 1.185 182 I CB 2.046 40.102 38.000 0.093 0.000 1.341 182 I HN -0.087 nan 8.210 nan 0.000 0.455 183 V N 9.083 129.074 119.914 0.129 0.000 2.455 183 V HA 0.254 4.363 4.120 -0.019 0.000 0.273 183 V C -1.968 174.192 176.094 0.111 0.000 1.045 183 V CA -1.201 61.160 62.300 0.102 0.000 0.976 183 V CB 0.789 32.671 31.823 0.098 0.000 0.993 183 V HN 0.585 nan 8.190 nan 0.000 0.475 184 P HA 0.376 nan 4.420 nan 0.000 0.292 184 P C -0.887 176.472 177.300 0.099 0.000 1.287 184 P CA -0.562 62.524 63.100 -0.023 0.000 0.800 184 P CB 1.544 32.979 31.700 -0.442 0.000 0.945 185 I N 4.320 125.050 120.570 0.267 0.000 2.301 185 I HA 0.081 4.239 4.170 -0.019 0.000 0.292 185 I C 0.352 176.626 176.117 0.262 0.000 1.046 185 I CA -0.426 60.990 61.300 0.194 0.000 1.282 185 I CB 1.021 39.142 38.000 0.201 0.000 1.409 185 I HN 0.097 nan 8.210 nan 0.000 0.484 186 V N 6.865 126.866 119.914 0.145 0.000 2.389 186 V HA 0.194 4.303 4.120 -0.019 0.000 0.264 186 V C 0.462 176.595 176.094 0.066 0.000 1.049 186 V CA -0.472 61.904 62.300 0.127 0.000 0.932 186 V CB 0.668 32.479 31.823 -0.020 0.000 1.011 186 V HN 0.694 nan 8.190 nan 0.000 0.475 187 E N 8.227 128.487 120.200 0.100 0.000 2.256 187 E HA 0.347 4.685 4.350 -0.019 0.000 0.243 187 E C -2.586 174.051 176.600 0.060 0.000 0.925 187 E CA -1.917 54.524 56.400 0.067 0.000 0.748 187 E CB 1.730 31.475 29.700 0.075 0.000 1.206 187 E HN 0.462 nan 8.360 nan 0.000 0.428 188 P HA 0.189 nan 4.420 nan 0.000 0.220 188 P C -0.850 176.468 177.300 0.029 0.000 1.828 188 P CA -0.338 62.776 63.100 0.023 0.000 1.159 188 P CB 0.296 31.989 31.700 -0.011 0.000 1.758 189 E N 3.675 123.897 120.200 0.035 0.000 2.290 189 E HA 0.230 4.568 4.350 -0.019 0.000 0.277 189 E C -0.637 175.984 176.600 0.034 0.000 1.035 189 E CA -0.549 55.875 56.400 0.040 0.000 0.873 189 E CB 0.499 30.219 29.700 0.034 0.000 1.029 189 E HN 0.368 nan 8.360 nan 0.000 0.419 190 I N 6.455 127.051 120.570 0.044 0.000 2.307 190 I HA 0.154 4.313 4.170 -0.019 0.000 0.289 190 I C 0.130 176.282 176.117 0.058 0.000 1.021 190 I CA -0.660 60.663 61.300 0.038 0.000 1.224 190 I CB 0.801 38.821 38.000 0.032 0.000 1.376 190 I HN 0.485 nan 8.210 nan 0.000 0.470 191 L N 8.512 129.767 121.223 0.052 0.000 2.506 191 L HA 0.094 4.422 4.340 -0.019 0.000 0.281 191 L C -1.031 175.934 176.870 0.159 0.000 1.228 191 L CA -0.908 53.978 54.840 0.077 0.000 0.850 191 L CB 0.195 42.281 42.059 0.046 0.000 1.110 191 L HN 0.463 nan 8.230 nan 0.000 0.496 192 P HA 0.016 nan 4.420 nan 0.000 0.245 192 P C -0.291 177.223 177.300 0.356 0.000 1.206 192 P CA -0.032 63.249 63.100 0.301 0.000 0.781 192 P CB 0.108 31.980 31.700 0.286 0.000 0.994 193 D N 0.968 121.589 120.400 0.368 0.000 2.525 193 D HA 0.350 4.979 4.640 -0.019 0.000 0.235 193 D C 1.319 177.762 176.300 0.238 0.000 1.137 193 D CA 1.892 56.074 54.000 0.305 0.000 0.868 193 D CB -0.087 40.833 40.800 0.200 0.000 1.180 193 D HN 0.270 nan 8.370 nan 0.000 0.465 194 G N 1.711 110.566 108.800 0.091 0.000 2.423 194 G HA2 0.013 3.961 3.960 -0.019 0.000 0.684 194 G HA3 0.013 3.961 3.960 -0.019 0.000 0.684 194 G C -0.495 174.397 174.900 -0.015 0.000 1.309 194 G CA -0.179 44.992 45.100 0.118 0.000 0.950 194 G HN 0.562 nan 8.290 nan 0.000 0.587 195 D N -0.765 119.650 120.400 0.025 0.000 2.462 195 D HA 0.072 4.700 4.640 -0.019 0.000 0.221 195 D C 0.899 177.161 176.300 -0.065 0.000 1.173 195 D CA 0.169 54.133 54.000 -0.060 0.000 0.831 195 D CB -0.618 40.182 40.800 0.001 0.000 1.001 195 D HN 0.852 nan 8.370 nan 0.000 0.499 196 H N 0.426 119.515 119.070 0.032 0.000 2.757 196 H HA 0.264 4.808 4.556 -0.021 0.000 0.370 196 H C -0.101 175.252 175.328 0.042 0.000 1.172 196 H CA -0.056 56.014 56.048 0.037 0.000 1.426 196 H CB 0.506 30.292 29.762 0.039 0.000 1.438 196 H HN 0.050 nan 8.280 nan 0.000 0.612 197 D N 0.832 121.301 120.400 0.115 0.000 2.529 197 D HA 0.023 4.652 4.640 -0.019 0.000 0.273 197 D C 1.414 177.733 176.300 0.032 0.000 1.197 197 D CA -0.893 53.162 54.000 0.092 0.000 1.070 197 D CB 0.837 41.748 40.800 0.184 0.000 1.134 197 D HN 0.414 nan 8.370 nan 0.000 0.590 198 L N 0.026 121.129 121.223 -0.199 0.000 1.990 198 L HA -0.171 4.157 4.340 -0.019 0.000 0.213 198 L C 2.072 178.894 176.870 -0.080 0.000 1.072 198 L CA 2.016 56.652 54.840 -0.339 0.000 0.755 198 L CB -0.731 40.815 42.059 -0.855 0.000 0.889 198 L HN 0.422 nan 8.230 nan 0.000 0.432 199 K N -1.000 119.395 120.400 -0.009 0.000 2.044 199 K HA -0.279 4.030 4.320 -0.019 0.000 0.210 199 K C 2.286 178.942 176.600 0.094 0.000 1.049 199 K CA 1.818 58.136 56.287 0.052 0.000 0.927 199 K CB -0.305 32.232 32.500 0.062 0.000 0.713 199 K HN 0.175 nan 8.250 nan 0.000 0.443 200 R N 1.277 121.838 120.500 0.102 0.000 2.083 200 R HA -0.151 4.178 4.340 -0.019 0.000 0.237 200 R C 2.386 178.766 176.300 0.133 0.000 1.137 200 R CA 1.814 57.984 56.100 0.117 0.000 0.951 200 R CB -1.110 29.270 30.300 0.133 0.000 0.851 200 R HN 0.357 nan 8.270 nan 0.000 0.434 201 C N 0.289 119.678 119.300 0.148 0.000 2.425 201 C HA -0.053 4.395 4.460 -0.019 0.000 0.277 201 C C 2.666 177.707 174.990 0.085 0.000 1.280 201 C CA 1.300 60.381 59.018 0.105 0.000 1.744 201 C CB -0.933 26.904 27.740 0.161 0.000 1.989 201 C HN 0.680 nan 8.230 nan 0.000 0.491 202 Q N -1.447 118.405 119.800 0.087 0.000 2.079 202 Q HA -0.228 4.101 4.340 -0.019 0.000 0.200 202 Q C 2.074 178.136 176.000 0.104 0.000 0.974 202 Q CA 2.054 57.905 55.803 0.079 0.000 0.840 202 Q CB -0.473 28.307 28.738 0.070 0.000 0.898 202 Q HN 0.866 nan 8.270 nan 0.000 0.430 203 Y N 0.257 120.568 120.300 0.019 0.000 2.114 203 Y HA -0.253 4.285 4.550 -0.020 0.000 0.284 203 Y C 2.003 177.913 175.900 0.016 0.000 1.143 203 Y CA 1.766 59.879 58.100 0.020 0.000 1.135 203 Y CB -0.329 38.143 38.460 0.020 0.000 0.980 203 Y HN -0.062 nan 8.280 nan 0.000 0.499 204 V N -0.492 119.492 119.914 0.116 0.000 2.343 204 V HA -0.321 3.788 4.120 -0.019 0.000 0.247 204 V C 2.264 178.333 176.094 -0.043 0.000 1.051 204 V CA 2.400 64.708 62.300 0.013 0.000 1.036 204 V CB -1.137 30.712 31.823 0.042 0.000 0.654 204 V HN 0.488 nan 8.190 nan 0.000 0.451 205 T N -0.469 114.080 114.554 -0.007 0.000 2.746 205 T HA -0.219 4.120 4.350 -0.019 0.000 0.267 205 T C 1.824 176.510 174.700 -0.023 0.000 1.039 205 T CA 1.744 63.845 62.100 0.002 0.000 1.142 205 T CB -0.224 68.665 68.868 0.035 0.000 0.866 205 T HN 0.587 nan 8.240 nan 0.000 0.444 206 E N 0.482 120.649 120.200 -0.055 0.000 2.077 206 E HA -0.123 4.216 4.350 -0.019 0.000 0.193 206 E C 2.420 178.955 176.600 -0.108 0.000 0.989 206 E CA 0.786 57.143 56.400 -0.071 0.000 0.800 206 E CB 0.053 29.698 29.700 -0.091 0.000 0.746 206 E HN 0.192 nan 8.360 nan 0.000 0.452 207 K N 0.423 120.702 120.400 -0.202 0.000 2.057 207 K HA -0.082 4.226 4.320 -0.019 0.000 0.206 207 K C 2.201 178.751 176.600 -0.082 0.000 1.050 207 K CA 0.658 56.836 56.287 -0.182 0.000 0.935 207 K CB -0.634 31.705 32.500 -0.268 0.000 0.715 207 K HN 0.061 nan 8.250 nan 0.000 0.439 208 V N 1.896 121.773 119.914 -0.061 0.000 2.307 208 V HA -0.191 3.918 4.120 -0.019 0.000 0.245 208 V C 2.434 178.517 176.094 -0.018 0.000 1.045 208 V CA 1.391 63.672 62.300 -0.030 0.000 1.024 208 V CB -0.412 31.400 31.823 -0.018 0.000 0.651 208 V HN 0.184 nan 8.190 nan 0.000 0.449 209 L N -0.067 121.159 121.223 0.005 0.000 2.093 209 L HA -0.130 4.198 4.340 -0.019 0.000 0.208 209 L C 2.720 179.662 176.870 0.119 0.000 1.085 209 L CA 1.387 56.266 54.840 0.064 0.000 0.755 209 L CB -0.813 41.306 42.059 0.100 0.000 0.904 209 L HN 0.374 nan 8.230 nan 0.000 0.435 210 A N 0.259 123.118 122.820 0.064 0.000 1.902 210 A HA -0.179 4.129 4.320 -0.019 0.000 0.217 210 A C 2.551 180.167 177.584 0.054 0.000 1.181 210 A CA 1.775 53.855 52.037 0.071 0.000 0.623 210 A CB -0.624 18.386 19.000 0.017 0.000 0.818 210 A HN 0.398 nan 8.150 nan 0.000 0.443 211 A N -0.658 122.168 122.820 0.009 0.000 1.902 211 A HA 0.015 4.324 4.320 -0.019 0.000 0.217 211 A C 2.237 179.796 177.584 -0.042 0.000 1.181 211 A CA 1.728 53.760 52.037 -0.010 0.000 0.623 211 A CB -0.935 18.054 19.000 -0.019 0.000 0.818 211 A HN 0.375 nan 8.150 nan 0.000 0.443 212 V N -1.481 118.378 119.914 -0.091 0.000 2.295 212 V HA -0.280 3.828 4.120 -0.019 0.000 0.246 212 V C 2.365 178.253 176.094 -0.342 0.000 1.049 212 V CA 2.042 64.200 62.300 -0.236 0.000 1.024 212 V CB -0.966 30.655 31.823 -0.337 0.000 0.648 212 V HN 0.674 nan 8.190 nan 0.000 0.447 213 Y N 0.046 120.331 120.300 -0.026 0.000 2.439 213 Y HA -0.097 4.441 4.550 -0.019 0.000 0.292 213 Y C 2.361 178.258 175.900 -0.005 0.000 1.130 213 Y CA 1.415 59.504 58.100 -0.019 0.000 1.254 213 Y CB -0.273 38.176 38.460 -0.018 0.000 1.000 213 Y HN 0.161 nan 8.280 nan 0.000 0.554 214 K N 0.851 121.301 120.400 0.083 0.000 2.062 214 K HA -0.042 4.266 4.320 -0.019 0.000 0.205 214 K C 2.126 178.747 176.600 0.035 0.000 1.051 214 K CA 1.344 57.667 56.287 0.059 0.000 0.941 214 K CB -0.584 31.940 32.500 0.041 0.000 0.719 214 K HN 0.139 nan 8.250 nan 0.000 0.440 215 A N 0.838 123.662 122.820 0.007 0.000 1.902 215 A HA -0.067 4.241 4.320 -0.019 0.000 0.217 215 A C 2.220 179.836 177.584 0.054 0.000 1.181 215 A CA 1.490 53.550 52.037 0.038 0.000 0.623 215 A CB -0.684 18.298 19.000 -0.030 0.000 0.818 215 A HN 0.312 nan 8.150 nan 0.000 0.443 216 L N -0.545 120.654 121.223 -0.040 0.000 2.083 216 L HA -0.160 4.169 4.340 -0.019 0.000 0.209 216 L C 2.918 179.814 176.870 0.044 0.000 1.083 216 L CA 1.549 56.371 54.840 -0.031 0.000 0.752 216 L CB -0.472 41.537 42.059 -0.083 0.000 0.899 216 L HN 0.548 nan 8.230 nan 0.000 0.433 217 S N -0.232 115.504 115.700 0.058 0.000 2.357 217 S HA -0.179 4.279 4.470 -0.019 0.000 0.221 217 S C 1.601 176.183 174.600 -0.030 0.000 1.031 217 S CA 1.358 59.593 58.200 0.057 0.000 0.982 217 S CB -0.139 63.105 63.200 0.072 0.000 0.853 217 S HN 0.375 nan 8.310 nan 0.000 0.458 218 D N 0.623 120.991 120.400 -0.053 0.000 2.182 218 D HA -0.078 4.551 4.640 -0.019 0.000 0.201 218 D C 1.310 177.318 176.300 -0.488 0.000 0.986 218 D CA 1.096 54.978 54.000 -0.197 0.000 0.847 218 D CB -0.445 40.282 40.800 -0.122 0.000 0.942 218 D HN 0.613 nan 8.370 nan 0.000 0.467 219 H N -0.146 118.731 119.070 -0.321 0.000 2.524 219 H HA 0.038 4.584 4.556 -0.018 0.000 0.280 219 H C -0.011 175.168 175.328 -0.248 0.000 1.018 219 H CA 0.167 56.023 56.048 -0.319 0.000 1.165 219 H CB 0.134 29.804 29.762 -0.153 0.000 1.411 219 H HN 0.280 nan 8.280 nan 0.000 0.569 220 H N -1.241 117.889 119.070 0.100 0.000 2.770 220 H HA -0.142 4.403 4.556 -0.019 0.000 0.309 220 H C -0.124 175.262 175.328 0.096 0.000 1.206 220 H CA 0.346 56.445 56.048 0.084 0.000 1.147 220 H CB -2.538 27.263 29.762 0.065 0.000 1.422 220 H HN 0.249 nan 8.280 nan 0.000 0.420 221 I N 0.712 121.377 120.570 0.157 0.000 2.441 221 I HA 0.006 4.164 4.170 -0.019 0.000 0.287 221 I C 0.939 177.168 176.117 0.185 0.000 1.049 221 I CA -0.358 61.020 61.300 0.129 0.000 1.381 221 I CB 0.150 38.175 38.000 0.042 0.000 1.409 221 I HN 0.158 nan 8.210 nan 0.000 0.523 222 Y N 6.799 127.128 120.300 0.048 0.000 2.613 222 Y HA 0.250 4.789 4.550 -0.019 0.000 0.354 222 Y C 0.798 176.728 175.900 0.050 0.000 1.063 222 Y CA -0.311 57.819 58.100 0.050 0.000 1.384 222 Y CB 0.229 38.712 38.460 0.039 0.000 1.199 222 Y HN 0.579 nan 8.280 nan 0.000 0.517 223 L N 3.176 124.333 121.223 -0.110 0.000 2.079 223 L HA -0.230 4.099 4.340 -0.019 0.000 0.210 223 L C 1.658 178.343 176.870 -0.309 0.000 1.081 223 L CA 1.600 56.362 54.840 -0.130 0.000 0.752 223 L CB -0.223 41.825 42.059 -0.017 0.000 0.896 223 L HN 0.507 nan 8.230 nan 0.000 0.433 224 E N 0.222 120.049 120.200 -0.621 0.000 2.333 224 E HA -0.119 4.220 4.350 -0.019 0.000 0.198 224 E C 1.677 177.985 176.600 -0.487 0.000 1.007 224 E CA 1.003 57.073 56.400 -0.550 0.000 0.845 224 E CB -0.221 29.130 29.700 -0.582 0.000 0.766 224 E HN 0.442 nan 8.360 nan 0.000 0.507 225 G N 0.527 108.962 108.800 -0.609 0.000 3.702 225 G HA2 0.160 4.109 3.960 -0.019 0.000 0.288 225 G HA3 0.160 4.109 3.960 -0.019 0.000 0.288 225 G C -0.050 174.808 174.900 -0.069 0.000 1.193 225 G CA 0.245 45.267 45.100 -0.131 0.000 0.952 225 G HN 0.217 nan 8.290 nan 0.000 0.544 226 T N -2.363 112.120 114.554 -0.119 0.000 2.812 226 T HA 0.775 5.114 4.350 -0.019 0.000 0.294 226 T C -0.940 173.701 174.700 -0.099 0.000 1.159 226 T CA -0.830 61.223 62.100 -0.077 0.000 1.008 226 T CB 2.216 71.052 68.868 -0.053 0.000 1.289 226 T HN -0.028 nan 8.240 nan 0.000 0.514 227 L N 0.580 121.755 121.223 -0.080 0.000 2.393 227 L HA 0.733 5.062 4.340 -0.019 0.000 0.260 227 L C -1.504 175.315 176.870 -0.085 0.000 1.002 227 L CA -1.299 53.471 54.840 -0.117 0.000 0.818 227 L CB 2.298 44.265 42.059 -0.154 0.000 1.369 227 L HN 0.668 nan 8.230 nan 0.000 0.412 228 L N 2.234 123.375 121.223 -0.136 0.000 2.322 228 L HA 0.479 4.807 4.340 -0.019 0.000 0.281 228 L C -0.543 176.225 176.870 -0.171 0.000 1.014 228 L CA -0.112 54.655 54.840 -0.122 0.000 0.815 228 L CB 1.399 43.382 42.059 -0.128 0.000 1.247 228 L HN 0.546 nan 8.230 nan 0.000 0.421 229 K N 7.126 127.471 120.400 -0.093 0.000 2.562 229 K HA 0.536 4.845 4.320 -0.019 0.000 0.206 229 K C -2.776 173.811 176.600 -0.023 0.000 1.033 229 K CA -1.540 54.705 56.287 -0.069 0.000 1.029 229 K CB 0.939 33.443 32.500 0.007 0.000 1.393 229 K HN 0.417 nan 8.250 nan 0.000 0.539 230 P HA 0.221 nan 4.420 nan 0.000 0.287 230 P C -1.376 176.045 177.300 0.202 0.000 1.292 230 P CA -0.822 62.310 63.100 0.052 0.000 0.879 230 P CB 1.080 32.788 31.700 0.013 0.000 1.214 231 N N 0.168 118.978 118.700 0.183 0.000 2.503 231 N HA 0.264 4.992 4.740 -0.019 0.000 0.267 231 N C 0.401 176.063 175.510 0.254 0.000 1.214 231 N CA -0.497 52.673 53.050 0.200 0.000 0.959 231 N CB 0.068 38.631 38.487 0.126 0.000 1.142 231 N HN 0.301 nan 8.380 nan 0.000 0.455 232 M N 0.488 120.190 119.600 0.170 0.000 2.163 232 M HA 0.163 4.632 4.480 -0.019 0.000 0.305 232 M C -0.386 175.936 176.300 0.036 0.000 1.166 232 M CA -0.837 54.464 55.300 0.002 0.000 1.132 232 M CB 0.844 33.324 32.600 -0.201 0.000 1.413 232 M HN 0.300 nan 8.290 nan 0.000 0.478 233 V N 1.470 121.387 119.914 0.004 0.000 2.385 233 V HA 0.390 4.498 4.120 -0.019 0.000 0.269 233 V C 0.255 176.326 176.094 -0.037 0.000 1.043 233 V CA -0.188 62.118 62.300 0.011 0.000 0.906 233 V CB 0.419 32.250 31.823 0.014 0.000 0.995 233 V HN 1.007 nan 8.190 nan 0.000 0.467 234 T N 4.127 118.666 114.554 -0.024 0.000 2.843 234 T HA 0.648 4.987 4.350 -0.019 0.000 0.302 234 T C -3.101 171.548 174.700 -0.084 0.000 1.232 234 T CA -1.932 60.119 62.100 -0.081 0.000 1.009 234 T CB 2.650 71.497 68.868 -0.035 0.000 1.254 234 T HN 0.380 nan 8.240 nan 0.000 0.504 235 P HA 0.350 nan 4.420 nan 0.000 0.274 235 P C 0.623 177.760 177.300 -0.272 0.000 1.256 235 P CA -0.057 62.925 63.100 -0.196 0.000 0.795 235 P CB 0.149 31.781 31.700 -0.113 0.000 1.038 236 G N -0.385 107.987 108.800 -0.713 0.000 2.614 236 G HA2 -0.103 3.846 3.960 -0.019 0.000 0.239 236 G HA3 -0.103 3.846 3.960 -0.019 0.000 0.239 236 G C 1.092 175.815 174.900 -0.295 0.000 1.240 236 G CA -0.078 44.562 45.100 -0.766 0.000 0.842 236 G HN 0.744 nan 8.290 nan 0.000 0.584 237 H N 1.095 119.986 119.070 -0.297 0.000 2.456 237 H HA -0.040 4.506 4.556 -0.016 0.000 0.296 237 H C 2.103 177.214 175.328 -0.361 0.000 1.079 237 H CA 1.502 57.310 56.048 -0.399 0.000 1.322 237 H CB 0.164 29.424 29.762 -0.837 0.000 1.388 237 H HN 0.421 nan 8.280 nan 0.000 0.538 238 A N 0.204 122.889 122.820 -0.224 0.000 2.348 238 A HA 0.145 4.453 4.320 -0.019 0.000 0.224 238 A C 0.981 178.470 177.584 -0.159 0.000 1.227 238 A CA -0.090 51.836 52.037 -0.184 0.000 0.885 238 A CB -0.681 18.266 19.000 -0.089 0.000 0.933 238 A HN 0.426 nan 8.150 nan 0.000 0.506 239 C N 1.644 120.835 119.300 -0.181 0.000 2.648 239 C HA 0.330 4.779 4.460 -0.019 0.000 0.419 239 C C 2.329 177.259 174.990 -0.101 0.000 1.352 239 C CA 0.813 59.761 59.018 -0.116 0.000 1.816 239 C CB -0.211 27.470 27.740 -0.099 0.000 2.598 239 C HN 0.684 nan 8.230 nan 0.000 0.598 240 T N 1.924 116.433 114.554 -0.075 0.000 2.937 240 T HA -0.051 4.288 4.350 -0.019 0.000 0.260 240 T C 0.863 175.502 174.700 -0.101 0.000 1.051 240 T CA 0.547 62.596 62.100 -0.085 0.000 1.141 240 T CB -0.323 68.504 68.868 -0.068 0.000 0.879 240 T HN 0.867 nan 8.240 nan 0.000 0.459 241 Q N 1.836 121.575 119.800 -0.102 0.000 2.286 241 Q HA 0.072 4.401 4.340 -0.019 0.000 0.290 241 Q C -0.674 175.146 176.000 -0.300 0.000 1.049 241 Q CA 0.044 55.717 55.803 -0.218 0.000 0.923 241 Q CB 0.447 29.038 28.738 -0.245 0.000 1.183 241 Q HN 0.145 nan 8.270 nan 0.000 0.383 242 K N 3.424 123.601 120.400 -0.371 0.000 2.118 242 K HA 0.335 4.644 4.320 -0.019 0.000 0.267 242 K C -1.183 175.112 176.600 -0.509 0.000 0.991 242 K CA -0.245 55.866 56.287 -0.294 0.000 0.916 242 K CB 0.977 33.365 32.500 -0.187 0.000 1.041 242 K HN 0.517 nan 8.250 nan 0.000 0.455 243 Y N -1.046 119.190 120.300 -0.107 0.000 2.553 243 Y HA 0.186 4.725 4.550 -0.020 0.000 0.347 243 Y C 0.748 176.556 175.900 -0.152 0.000 1.019 243 Y CA -0.853 57.187 58.100 -0.101 0.000 1.032 243 Y CB 1.854 40.265 38.460 -0.082 0.000 1.284 243 Y HN 0.609 nan 8.280 nan 0.000 0.466 244 S N -0.159 115.564 115.700 0.039 0.000 2.655 244 S HA 0.194 4.653 4.470 -0.019 0.000 0.265 244 S C 0.517 175.063 174.600 -0.088 0.000 1.240 244 S CA -0.510 57.650 58.200 -0.066 0.000 0.986 244 S CB 0.573 63.777 63.200 0.006 0.000 0.985 244 S HN 0.778 nan 8.310 nan 0.000 0.562 245 H N 0.448 119.544 119.070 0.043 0.000 2.462 245 H HA 0.039 4.583 4.556 -0.021 0.000 0.292 245 H C 1.565 176.909 175.328 0.026 0.000 1.049 245 H CA 1.515 57.581 56.048 0.029 0.000 1.334 245 H CB -0.109 29.669 29.762 0.027 0.000 1.404 245 H HN 0.679 nan 8.280 nan 0.000 0.544 246 E N 0.921 121.202 120.200 0.135 0.000 2.150 246 E HA -0.092 4.246 4.350 -0.019 0.000 0.193 246 E C 2.133 178.774 176.600 0.069 0.000 0.985 246 E CA 0.662 57.116 56.400 0.091 0.000 0.814 246 E CB 0.023 29.768 29.700 0.075 0.000 0.752 246 E HN 0.577 nan 8.360 nan 0.000 0.466 247 E N 0.086 120.326 120.200 0.067 0.000 2.072 247 E HA -0.074 4.264 4.350 -0.019 0.000 0.190 247 E C 2.067 178.677 176.600 0.017 0.000 0.982 247 E CA 0.640 57.078 56.400 0.062 0.000 0.803 247 E CB -0.084 29.691 29.700 0.125 0.000 0.755 247 E HN 0.244 nan 8.360 nan 0.000 0.453 248 I N 1.279 121.851 120.570 0.004 0.000 2.226 248 I HA -0.278 3.881 4.170 -0.019 0.000 0.245 248 I C 2.535 178.642 176.117 -0.016 0.000 1.100 248 I CA 0.971 62.251 61.300 -0.034 0.000 1.374 248 I CB -0.292 37.697 38.000 -0.018 0.000 1.057 248 I HN 0.093 nan 8.210 nan 0.000 0.413 249 A N 0.232 123.063 122.820 0.017 0.000 1.898 249 A HA -0.246 4.062 4.320 -0.019 0.000 0.216 249 A C 2.270 179.878 177.584 0.039 0.000 1.181 249 A CA 1.712 53.761 52.037 0.020 0.000 0.620 249 A CB -0.530 18.497 19.000 0.046 0.000 0.819 249 A HN 0.372 nan 8.150 nan 0.000 0.442 250 M N 0.191 119.817 119.600 0.043 0.000 2.086 250 M HA -0.049 4.420 4.480 -0.019 0.000 0.261 250 M C 2.171 178.501 176.300 0.049 0.000 1.067 250 M CA 1.953 57.283 55.300 0.051 0.000 1.116 250 M CB -0.457 32.172 32.600 0.048 0.000 1.348 250 M HN 0.358 nan 8.290 nan 0.000 0.407 251 A N -1.321 121.515 122.820 0.027 0.000 1.930 251 A HA -0.125 4.184 4.320 -0.019 0.000 0.217 251 A C 2.171 179.780 177.584 0.041 0.000 1.175 251 A CA 2.183 54.234 52.037 0.023 0.000 0.627 251 A CB -1.331 17.657 19.000 -0.020 0.000 0.815 251 A HN 0.578 nan 8.150 nan 0.000 0.443 252 T N -0.330 114.244 114.554 0.034 0.000 2.701 252 T HA -0.112 4.227 4.350 -0.019 0.000 0.263 252 T C 1.887 176.662 174.700 0.126 0.000 1.040 252 T CA 1.682 63.818 62.100 0.061 0.000 1.147 252 T CB -0.456 68.401 68.868 -0.019 0.000 0.865 252 T HN 0.142 nan 8.240 nan 0.000 0.426 253 V N 1.614 121.610 119.914 0.137 0.000 2.490 253 V HA -0.168 3.941 4.120 -0.019 0.000 0.250 253 V C 2.750 178.956 176.094 0.187 0.000 1.061 253 V CA 1.871 64.293 62.300 0.203 0.000 1.064 253 V CB -1.122 30.812 31.823 0.186 0.000 0.670 253 V HN 0.545 nan 8.190 nan 0.000 0.461 254 T N 0.412 115.042 114.554 0.127 0.000 2.737 254 T HA -0.116 4.223 4.350 -0.019 0.000 0.265 254 T C 2.114 176.878 174.700 0.107 0.000 1.038 254 T CA 1.553 63.718 62.100 0.109 0.000 1.144 254 T CB -0.393 68.522 68.868 0.079 0.000 0.866 254 T HN 0.565 nan 8.240 nan 0.000 0.434 255 A N 1.356 124.232 122.820 0.092 0.000 1.908 255 A HA -0.019 4.290 4.320 -0.019 0.000 0.218 255 A C 2.303 179.929 177.584 0.070 0.000 1.181 255 A CA 1.283 53.362 52.037 0.071 0.000 0.627 255 A CB -0.875 18.162 19.000 0.062 0.000 0.818 255 A HN 0.478 nan 8.150 nan 0.000 0.445 256 L N -1.415 119.857 121.223 0.081 0.000 2.056 256 L HA -0.158 4.171 4.340 -0.019 0.000 0.207 256 L C 2.817 179.795 176.870 0.180 0.000 1.078 256 L CA 1.445 56.284 54.840 -0.002 0.000 0.749 256 L CB -0.498 41.457 42.059 -0.172 0.000 0.901 256 L HN 0.328 nan 8.230 nan 0.000 0.433 257 R N -0.037 120.665 120.500 0.337 0.000 2.152 257 R HA -0.112 4.217 4.340 -0.019 0.000 0.232 257 R C 2.177 178.585 176.300 0.180 0.000 1.117 257 R CA 1.067 57.371 56.100 0.339 0.000 0.981 257 R CB -0.134 30.293 30.300 0.212 0.000 0.870 257 R HN 0.324 nan 8.270 nan 0.000 0.451 258 R N -0.677 119.895 120.500 0.120 0.000 2.310 258 R HA 0.012 4.340 4.340 -0.019 0.000 0.202 258 R C 1.257 177.587 176.300 0.049 0.000 0.933 258 R CA 1.378 57.521 56.100 0.071 0.000 1.054 258 R CB 0.488 30.821 30.300 0.055 0.000 0.985 258 R HN 0.327 nan 8.270 nan 0.000 0.489 259 T N -5.105 109.476 114.554 0.045 0.000 3.051 259 T HA 0.151 4.490 4.350 -0.019 0.000 0.254 259 T C 0.389 175.028 174.700 -0.103 0.000 0.916 259 T CA -0.299 61.808 62.100 0.012 0.000 0.894 259 T CB 0.322 69.216 68.868 0.043 0.000 1.251 259 T HN -0.176 nan 8.240 nan 0.000 0.517 260 V N 4.416 124.241 119.914 -0.149 0.000 2.368 260 V HA 0.421 4.530 4.120 -0.019 0.000 0.266 260 V C -2.527 173.501 176.094 -0.110 0.000 1.045 260 V CA -1.976 60.064 62.300 -0.434 0.000 0.899 260 V CB 0.653 32.118 31.823 -0.596 0.000 1.006 260 V HN 0.241 nan 8.190 nan 0.000 0.470 261 P HA 0.144 nan 4.420 nan 0.000 0.266 261 P C -2.003 175.383 177.300 0.142 0.000 1.195 261 P CA -1.069 61.992 63.100 -0.066 0.000 0.768 261 P CB 0.208 31.820 31.700 -0.147 0.000 0.838 262 P HA -0.238 nan 4.420 nan 0.000 0.218 262 P C 1.142 178.476 177.300 0.057 0.000 1.146 262 P CA 1.771 64.865 63.100 -0.010 0.000 0.813 262 P CB -0.286 31.348 31.700 -0.110 0.000 0.778 263 A N -0.821 122.018 122.820 0.033 0.000 2.070 263 A HA -0.072 4.237 4.320 -0.019 0.000 0.220 263 A C 1.074 178.656 177.584 -0.003 0.000 1.159 263 A CA 0.705 52.744 52.037 0.004 0.000 0.656 263 A CB -1.315 17.674 19.000 -0.018 0.000 0.800 263 A HN 0.045 nan 8.150 nan 0.000 0.453 264 V N 1.069 121.009 119.914 0.043 0.000 2.540 264 V HA -0.020 4.088 4.120 -0.019 0.000 0.297 264 V C 1.689 177.793 176.094 0.017 0.000 1.024 264 V CA 0.941 63.237 62.300 -0.006 0.000 1.105 264 V CB 0.651 32.419 31.823 -0.090 0.000 0.938 264 V HN 0.546 nan 8.190 nan 0.000 0.482 265 T N 3.527 118.011 114.554 -0.116 0.000 2.821 265 T HA 0.131 4.469 4.350 -0.019 0.000 0.267 265 T C 0.715 175.317 174.700 -0.164 0.000 1.046 265 T CA 1.411 63.374 62.100 -0.229 0.000 1.139 265 T CB -0.005 68.601 68.868 -0.437 0.000 0.871 265 T HN 0.998 nan 8.240 nan 0.000 0.454 266 G N -0.483 108.225 108.800 -0.152 0.000 2.632 266 G HA2 0.500 4.448 3.960 -0.019 0.000 0.292 266 G HA3 0.500 4.448 3.960 -0.019 0.000 0.292 266 G C -2.029 172.723 174.900 -0.248 0.000 1.465 266 G CA -0.676 44.334 45.100 -0.149 0.000 0.824 266 G HN 0.067 nan 8.290 nan 0.000 0.509 267 V N 1.187 120.917 119.914 -0.307 0.000 2.384 267 V HA 0.661 4.769 4.120 -0.019 0.000 0.287 267 V C 0.178 175.970 176.094 -0.503 0.000 1.020 267 V CA -0.380 61.620 62.300 -0.501 0.000 0.850 267 V CB 1.489 32.871 31.823 -0.734 0.000 0.987 267 V HN 1.084 nan 8.190 nan 0.000 0.436 268 T N 1.869 116.164 114.554 -0.432 0.000 2.963 268 T HA 0.587 4.926 4.350 -0.019 0.000 0.343 268 T C -0.500 174.087 174.700 -0.188 0.000 1.146 268 T CA -0.410 61.515 62.100 -0.293 0.000 1.016 268 T CB -0.160 68.569 68.868 -0.230 0.000 1.046 268 T HN 0.127 nan 8.240 nan 0.000 0.496 269 F N 3.338 123.319 119.950 0.052 0.000 2.563 269 F HA 0.353 4.866 4.527 -0.024 0.000 0.363 269 F C 0.831 176.813 175.800 0.303 0.000 1.123 269 F CA -1.190 56.907 58.000 0.162 0.000 1.307 269 F CB 0.271 39.401 39.000 0.217 0.000 1.115 269 F HN 0.561 nan 8.300 nan 0.000 0.592 270 L N 0.499 121.982 121.223 0.433 0.000 2.375 270 L HA 0.485 4.814 4.340 -0.019 0.000 0.271 270 L C 0.879 177.911 176.870 0.269 0.000 1.107 270 L CA -0.189 54.851 54.840 0.333 0.000 0.806 270 L CB 0.908 43.080 42.059 0.188 0.000 1.146 270 L HN 0.605 nan 8.230 nan 0.000 0.447 271 S N 0.205 115.940 115.700 0.059 0.000 2.470 271 S HA 0.138 4.596 4.470 -0.019 0.000 0.225 271 S C 1.487 176.039 174.600 -0.079 0.000 1.006 271 S CA 0.141 58.194 58.200 -0.244 0.000 0.934 271 S CB -0.929 61.893 63.200 -0.629 0.000 0.778 271 S HN 1.627 nan 8.310 nan 0.000 0.517 272 G N 1.330 110.126 108.800 -0.006 0.000 2.402 272 G HA2 0.035 3.984 3.960 -0.019 0.000 0.300 272 G HA3 0.035 3.984 3.960 -0.019 0.000 0.300 272 G C 1.025 175.945 174.900 0.033 0.000 0.987 272 G CA 0.540 45.650 45.100 0.018 0.000 0.881 272 G HN 1.842 nan 8.290 nan 0.000 0.512 273 G N -2.332 106.472 108.800 0.007 0.000 2.179 273 G HA2 -0.202 3.746 3.960 -0.019 0.000 0.220 273 G HA3 -0.202 3.746 3.960 -0.019 0.000 0.220 273 G C 0.330 175.283 174.900 0.088 0.000 0.990 273 G CA 0.647 45.788 45.100 0.069 0.000 0.646 273 G HN 1.009 nan 8.290 nan 0.000 0.517 274 Q N 1.170 120.981 119.800 0.019 0.000 2.394 274 Q HA 0.525 4.854 4.340 -0.019 0.000 0.248 274 Q C 1.149 177.131 176.000 -0.030 0.000 0.992 274 Q CA 0.316 56.120 55.803 0.001 0.000 0.888 274 Q CB 0.954 29.664 28.738 -0.047 0.000 1.257 274 Q HN 0.663 nan 8.270 nan 0.000 0.462 275 S N 0.488 116.185 115.700 -0.006 0.000 2.596 275 S HA 0.010 4.468 4.470 -0.019 0.000 0.260 275 S C 0.697 175.268 174.600 -0.048 0.000 1.336 275 S CA -0.432 57.763 58.200 -0.009 0.000 0.993 275 S CB 0.733 63.942 63.200 0.015 0.000 0.923 275 S HN 0.669 nan 8.310 nan 0.000 0.567 276 E N 0.433 120.612 120.200 -0.034 0.000 2.085 276 E HA -0.207 4.131 4.350 -0.019 0.000 0.194 276 E C 1.887 178.458 176.600 -0.049 0.000 0.994 276 E CA 1.515 57.885 56.400 -0.050 0.000 0.801 276 E CB -0.182 29.511 29.700 -0.013 0.000 0.743 276 E HN 0.804 nan 8.360 nan 0.000 0.453 277 E N 1.077 121.273 120.200 -0.008 0.000 2.047 277 E HA -0.218 4.120 4.350 -0.019 0.000 0.191 277 E C 1.872 178.480 176.600 0.014 0.000 0.987 277 E CA 1.414 57.828 56.400 0.024 0.000 0.799 277 E CB -0.040 29.692 29.700 0.054 0.000 0.752 277 E HN 0.127 nan 8.360 nan 0.000 0.449 278 E N 0.280 120.490 120.200 0.016 0.000 2.058 278 E HA -0.178 4.161 4.350 -0.019 0.000 0.194 278 E C 1.837 178.435 176.600 -0.004 0.000 0.997 278 E CA 1.825 58.248 56.400 0.039 0.000 0.801 278 E CB -0.637 29.096 29.700 0.054 0.000 0.746 278 E HN 0.266 nan 8.360 nan 0.000 0.450 279 A N -0.057 122.721 122.820 -0.070 0.000 1.902 279 A HA -0.167 4.142 4.320 -0.019 0.000 0.217 279 A C 2.467 180.061 177.584 0.017 0.000 1.181 279 A CA 2.004 53.967 52.037 -0.124 0.000 0.623 279 A CB -0.759 17.968 19.000 -0.455 0.000 0.818 279 A HN 0.325 nan 8.150 nan 0.000 0.443 280 S N -0.096 115.587 115.700 -0.028 0.000 2.368 280 S HA -0.069 4.390 4.470 -0.019 0.000 0.224 280 S C 1.799 176.375 174.600 -0.041 0.000 1.029 280 S CA 1.231 59.362 58.200 -0.115 0.000 0.988 280 S CB -0.317 62.643 63.200 -0.400 0.000 0.838 280 S HN 0.473 nan 8.310 nan 0.000 0.462 281 I N 2.762 123.330 120.570 -0.002 0.000 2.226 281 I HA -0.122 4.037 4.170 -0.019 0.000 0.245 281 I C 1.914 177.975 176.117 -0.092 0.000 1.100 281 I CA 1.188 62.451 61.300 -0.061 0.000 1.374 281 I CB -1.531 36.261 38.000 -0.346 0.000 1.057 281 I HN 0.261 nan 8.210 nan 0.000 0.413 282 N N 0.863 119.540 118.700 -0.038 0.000 2.188 282 N HA -0.141 4.588 4.740 -0.019 0.000 0.184 282 N C 1.887 177.389 175.510 -0.012 0.000 1.018 282 N CA 0.797 53.856 53.050 0.016 0.000 0.858 282 N CB -0.413 38.094 38.487 0.033 0.000 0.989 282 N HN 0.215 nan 8.380 nan 0.000 0.426 283 L N 1.928 123.161 121.223 0.016 0.000 2.083 283 L HA -0.048 4.280 4.340 -0.019 0.000 0.209 283 L C 1.766 178.675 176.870 0.066 0.000 1.083 283 L CA 1.567 56.436 54.840 0.049 0.000 0.752 283 L CB -0.946 41.195 42.059 0.137 0.000 0.899 283 L HN 0.214 nan 8.230 nan 0.000 0.433 284 N N -0.341 118.397 118.700 0.064 0.000 2.142 284 N HA -0.172 4.557 4.740 -0.019 0.000 0.186 284 N C 1.764 177.316 175.510 0.069 0.000 1.023 284 N CA 1.334 54.437 53.050 0.089 0.000 0.852 284 N CB 0.100 38.673 38.487 0.143 0.000 0.998 284 N HN 0.471 nan 8.380 nan 0.000 0.424 285 A N 1.388 124.237 122.820 0.048 0.000 1.933 285 A HA -0.054 4.255 4.320 -0.019 0.000 0.218 285 A C 2.309 179.927 177.584 0.058 0.000 1.175 285 A CA 0.741 52.811 52.037 0.055 0.000 0.628 285 A CB -0.561 18.482 19.000 0.073 0.000 0.814 285 A HN 0.351 nan 8.150 nan 0.000 0.444 286 I N 0.065 120.662 120.570 0.045 0.000 2.179 286 I HA -0.264 3.895 4.170 -0.019 0.000 0.242 286 I C 2.019 178.202 176.117 0.110 0.000 1.088 286 I CA 1.229 62.565 61.300 0.060 0.000 1.357 286 I CB -0.354 37.648 38.000 0.003 0.000 1.051 286 I HN 0.363 nan 8.210 nan 0.000 0.409 287 N N 0.748 119.515 118.700 0.112 0.000 2.459 287 N HA -0.111 4.618 4.740 -0.019 0.000 0.181 287 N C 1.401 176.962 175.510 0.084 0.000 1.046 287 N CA 0.891 54.009 53.050 0.114 0.000 0.904 287 N CB 0.079 38.633 38.487 0.112 0.000 0.964 287 N HN 0.442 nan 8.380 nan 0.000 0.444 288 K N 0.046 120.490 120.400 0.073 0.000 2.393 288 K HA 0.102 4.411 4.320 -0.019 0.000 0.193 288 K C 0.499 177.131 176.600 0.055 0.000 1.026 288 K CA -0.223 56.098 56.287 0.057 0.000 1.064 288 K CB 0.402 32.932 32.500 0.051 0.000 0.833 288 K HN 0.017 nan 8.250 nan 0.000 0.521 289 C N 2.812 122.151 119.300 0.065 0.000 2.590 289 C HA 0.070 4.519 4.460 -0.019 0.000 0.411 289 C C -1.095 173.926 174.990 0.052 0.000 1.420 289 C CA -1.648 57.407 59.018 0.063 0.000 1.643 289 C CB 0.324 28.111 27.740 0.079 0.000 2.528 289 C HN 0.317 nan 8.230 nan 0.000 0.606 290 P HA -0.121 nan 4.420 nan 0.000 0.217 290 P C 0.243 177.556 177.300 0.022 0.000 1.148 290 P CA 1.144 64.261 63.100 0.029 0.000 0.834 290 P CB -0.075 31.641 31.700 0.026 0.000 0.783 291 L N -0.772 120.470 121.223 0.031 0.000 2.483 291 L HA 0.008 4.336 4.340 -0.019 0.000 0.275 291 L C 1.031 177.900 176.870 -0.002 0.000 1.220 291 L CA -0.526 54.327 54.840 0.021 0.000 0.833 291 L CB -0.187 41.898 42.059 0.044 0.000 1.102 291 L HN -0.031 nan 8.230 nan 0.000 0.490 292 L N 2.939 124.139 121.223 -0.038 0.000 2.410 292 L HA 0.097 4.425 4.340 -0.019 0.000 0.273 292 L C -0.269 176.495 176.870 -0.177 0.000 1.144 292 L CA 0.120 54.902 54.840 -0.096 0.000 0.863 292 L CB 0.065 42.057 42.059 -0.112 0.000 1.140 292 L HN 0.570 nan 8.230 nan 0.000 0.463 293 K N 6.942 127.211 120.400 -0.219 0.000 2.527 293 K HA 0.304 4.613 4.320 -0.019 0.000 0.240 293 K C -1.831 174.428 176.600 -0.569 0.000 0.989 293 K CA -1.370 54.683 56.287 -0.391 0.000 0.985 293 K CB 1.218 33.714 32.500 -0.006 0.000 1.221 293 K HN 0.441 nan 8.250 nan 0.000 0.458 294 P HA -0.089 nan 4.420 nan 0.000 0.242 294 P C -0.852 176.044 177.300 -0.673 0.000 1.197 294 P CA 0.417 63.012 63.100 -0.840 0.000 0.765 294 P CB 0.180 31.355 31.700 -0.874 0.000 0.936 295 W N -0.684 120.582 121.300 -0.056 0.000 2.950 295 W HA 0.669 5.319 4.660 -0.016 0.000 0.340 295 W C -0.594 175.880 176.519 -0.074 0.000 1.139 295 W CA -1.714 55.579 57.345 -0.086 0.000 1.188 295 W CB 0.960 30.350 29.460 -0.116 0.000 1.426 295 W HN -0.224 nan 8.180 nan 0.000 0.531 296 A N 2.391 125.312 122.820 0.168 0.000 2.511 296 A HA 0.488 4.797 4.320 -0.019 0.000 0.242 296 A C -0.616 177.021 177.584 0.089 0.000 1.069 296 A CA 0.036 52.120 52.037 0.079 0.000 0.763 296 A CB 0.207 19.194 19.000 -0.021 0.000 1.001 296 A HN 0.636 nan 8.150 nan 0.000 0.498 297 L N 3.178 124.473 121.223 0.120 0.000 2.318 297 L HA 0.492 4.820 4.340 -0.019 0.000 0.277 297 L C 0.490 177.451 176.870 0.152 0.000 1.008 297 L CA -0.144 54.790 54.840 0.157 0.000 0.846 297 L CB 1.448 43.702 42.059 0.325 0.000 1.220 297 L HN 0.934 nan 8.230 nan 0.000 0.423 298 T N 1.864 116.451 114.554 0.055 0.000 2.565 298 T HA 0.665 5.003 4.350 -0.019 0.000 0.266 298 T C -1.314 173.427 174.700 0.068 0.000 0.905 298 T CA -0.356 61.772 62.100 0.047 0.000 1.122 298 T CB 1.116 69.870 68.868 -0.189 0.000 1.437 298 T HN 0.217 nan 8.240 nan 0.000 0.506 299 F N 0.073 119.889 119.950 -0.224 0.000 2.556 299 F HA 0.855 5.368 4.527 -0.024 0.000 0.327 299 F C -0.049 175.557 175.800 -0.323 0.000 1.059 299 F CA -1.130 56.582 58.000 -0.480 0.000 0.953 299 F CB 1.853 40.110 39.000 -1.238 0.000 1.227 299 F HN 0.371 nan 8.300 nan 0.000 0.478 300 S N 2.001 117.673 115.700 -0.046 0.000 2.440 300 S HA 0.399 4.858 4.470 -0.019 0.000 0.142 300 S C -1.848 172.970 174.600 0.364 0.000 1.578 300 S CA -0.406 57.840 58.200 0.077 0.000 1.260 300 S CB -0.602 62.627 63.200 0.049 0.000 1.407 300 S HN 0.512 nan 8.310 nan 0.000 0.392 301 Y N 0.953 121.436 120.300 0.306 0.000 2.334 301 Y HA 0.639 5.180 4.550 -0.015 0.000 0.328 301 Y C 1.273 177.265 175.900 0.153 0.000 1.130 301 Y CA -0.626 57.599 58.100 0.208 0.000 1.163 301 Y CB 1.259 39.824 38.460 0.176 0.000 1.207 301 Y HN 0.480 nan 8.280 nan 0.000 0.471 302 G N 2.350 111.303 108.800 0.255 0.000 2.687 302 G HA2 0.020 3.968 3.960 -0.019 0.000 0.222 302 G HA3 0.020 3.968 3.960 -0.019 0.000 0.222 302 G C 1.389 176.362 174.900 0.121 0.000 1.445 302 G CA -0.186 45.006 45.100 0.153 0.000 0.836 302 G HN 0.533 nan 8.290 nan 0.000 0.598 303 R N 0.709 121.247 120.500 0.063 0.000 2.091 303 R HA 0.014 4.342 4.340 -0.019 0.000 0.238 303 R C 2.730 179.046 176.300 0.026 0.000 1.136 303 R CA 1.243 57.364 56.100 0.034 0.000 0.959 303 R CB -0.363 29.933 30.300 -0.006 0.000 0.856 303 R HN 0.333 nan 8.270 nan 0.000 0.437 304 A N 0.328 123.127 122.820 -0.034 0.000 2.216 304 A HA -0.039 4.270 4.320 -0.019 0.000 0.214 304 A C 1.794 179.416 177.584 0.064 0.000 1.160 304 A CA 0.959 52.944 52.037 -0.087 0.000 0.725 304 A CB -0.121 18.601 19.000 -0.464 0.000 0.784 304 A HN 0.224 nan 8.150 nan 0.000 0.472 305 L N -2.462 118.856 121.223 0.158 0.000 2.672 305 L HA 0.104 4.433 4.340 -0.019 0.000 0.236 305 L C 1.950 178.963 176.870 0.239 0.000 1.092 305 L CA 0.327 55.298 54.840 0.219 0.000 0.887 305 L CB 0.196 42.446 42.059 0.318 0.000 1.168 305 L HN 0.375 nan 8.230 nan 0.000 0.502 306 Q N -0.653 119.251 119.800 0.174 0.000 2.246 306 Q HA 0.229 4.557 4.340 -0.019 0.000 0.222 306 Q C 2.010 178.105 176.000 0.159 0.000 0.851 306 Q CA 0.432 56.343 55.803 0.181 0.000 0.945 306 Q CB 0.774 29.633 28.738 0.201 0.000 1.122 306 Q HN 0.394 nan 8.270 nan 0.000 0.508 307 A N 1.196 124.082 122.820 0.111 0.000 1.837 307 A HA -0.256 4.053 4.320 -0.019 0.000 0.216 307 A C 2.197 179.840 177.584 0.097 0.000 1.210 307 A CA 2.196 54.283 52.037 0.082 0.000 0.632 307 A CB -0.914 18.118 19.000 0.053 0.000 0.843 307 A HN 0.273 nan 8.150 nan 0.000 0.448 308 S N -0.176 115.582 115.700 0.097 0.000 2.383 308 S HA -0.067 4.392 4.470 -0.019 0.000 0.229 308 S C 2.258 176.942 174.600 0.139 0.000 1.030 308 S CA 1.313 59.574 58.200 0.101 0.000 1.002 308 S CB -0.603 62.649 63.200 0.086 0.000 0.829 308 S HN 0.847 nan 8.310 nan 0.000 0.467 309 A N 1.530 124.455 122.820 0.175 0.000 1.883 309 A HA -0.058 4.251 4.320 -0.019 0.000 0.217 309 A C 2.141 179.897 177.584 0.287 0.000 1.186 309 A CA 1.286 53.455 52.037 0.220 0.000 0.624 309 A CB -0.812 18.320 19.000 0.219 0.000 0.822 309 A HN 0.450 nan 8.150 nan 0.000 0.444 310 L N -0.731 120.651 121.223 0.267 0.000 2.042 310 L HA -0.224 4.104 4.340 -0.019 0.000 0.210 310 L C 2.698 179.686 176.870 0.196 0.000 1.076 310 L CA 2.044 57.030 54.840 0.245 0.000 0.749 310 L CB -0.347 41.763 42.059 0.085 0.000 0.893 310 L HN 0.505 nan 8.230 nan 0.000 0.432 311 K N 0.065 120.545 120.400 0.132 0.000 2.057 311 K HA -0.182 4.127 4.320 -0.019 0.000 0.206 311 K C 2.101 178.765 176.600 0.107 0.000 1.050 311 K CA 1.316 57.654 56.287 0.084 0.000 0.935 311 K CB -0.081 32.458 32.500 0.064 0.000 0.715 311 K HN 0.271 nan 8.250 nan 0.000 0.439 312 A N 0.582 123.495 122.820 0.154 0.000 1.933 312 A HA -0.179 4.129 4.320 -0.019 0.000 0.218 312 A C 1.865 179.591 177.584 0.236 0.000 1.175 312 A CA 1.361 53.497 52.037 0.164 0.000 0.628 312 A CB -0.912 18.187 19.000 0.164 0.000 0.814 312 A HN 0.714 nan 8.150 nan 0.000 0.444 313 W N 0.094 121.446 121.300 0.087 0.000 2.380 313 W HA 0.143 4.772 4.660 -0.052 0.000 0.317 313 W C 1.678 178.239 176.519 0.069 0.000 1.196 313 W CA 2.033 59.443 57.345 0.110 0.000 1.307 313 W CB -0.792 28.766 29.460 0.163 0.000 1.157 313 W HN 0.744 nan 8.180 nan 0.000 0.483 314 G N -0.334 108.373 108.800 -0.155 0.000 2.180 314 G HA2 -0.119 3.830 3.960 -0.019 0.000 0.263 314 G HA3 -0.119 3.830 3.960 -0.019 0.000 0.263 314 G C 1.379 175.825 174.900 -0.758 0.000 0.989 314 G CA 1.384 46.262 45.100 -0.370 0.000 0.692 314 G HN 1.626 nan 8.290 nan 0.000 0.526 315 G N -1.227 106.520 108.800 -1.755 0.000 2.253 315 G HA2 -0.280 3.668 3.960 -0.019 0.000 0.251 315 G HA3 -0.280 3.668 3.960 -0.019 0.000 0.251 315 G C 0.376 174.799 174.900 -0.794 0.000 0.998 315 G CA 0.998 45.095 45.100 -1.673 0.000 0.621 315 G HN 1.127 nan 8.290 nan 0.000 0.524 316 K N 1.465 121.565 120.400 -0.499 0.000 2.285 316 K HA 0.309 4.618 4.320 -0.019 0.000 0.286 316 K C 1.551 178.246 176.600 0.159 0.000 1.072 316 K CA 0.085 56.300 56.287 -0.120 0.000 0.913 316 K CB 1.014 33.470 32.500 -0.074 0.000 1.067 316 K HN 0.529 nan 8.250 nan 0.000 0.479 317 K N 1.735 122.225 120.400 0.150 0.000 2.442 317 K HA -0.193 4.116 4.320 -0.019 0.000 0.199 317 K C 0.289 177.050 176.600 0.269 0.000 1.044 317 K CA 1.385 57.818 56.287 0.244 0.000 0.941 317 K CB 0.095 32.554 32.500 -0.067 0.000 0.759 317 K HN 0.409 nan 8.250 nan 0.000 0.472 318 E N 1.392 121.697 120.200 0.176 0.000 2.208 318 E HA -0.047 4.291 4.350 -0.019 0.000 0.193 318 E C 0.771 177.475 176.600 0.174 0.000 0.988 318 E CA 0.725 57.211 56.400 0.142 0.000 0.828 318 E CB -0.039 29.712 29.700 0.085 0.000 0.763 318 E HN 0.381 nan 8.360 nan 0.000 0.478 319 N N 0.752 119.593 118.700 0.236 0.000 2.362 319 N HA 0.041 4.770 4.740 -0.019 0.000 0.211 319 N C 1.163 176.850 175.510 0.295 0.000 1.170 319 N CA 0.029 53.226 53.050 0.244 0.000 0.828 319 N CB 0.301 38.936 38.487 0.247 0.000 1.034 319 N HN 0.202 nan 8.380 nan 0.000 0.475 320 L N 0.877 122.270 121.223 0.284 0.000 1.971 320 L HA -0.208 4.121 4.340 -0.019 0.000 0.215 320 L C 2.540 179.476 176.870 0.110 0.000 1.072 320 L CA 1.631 56.592 54.840 0.202 0.000 0.758 320 L CB -0.087 42.090 42.059 0.197 0.000 0.889 320 L HN 0.033 nan 8.230 nan 0.000 0.433 321 K N 0.288 120.750 120.400 0.103 0.000 2.057 321 K HA -0.186 4.123 4.320 -0.019 0.000 0.207 321 K C 1.894 178.545 176.600 0.085 0.000 1.049 321 K CA 1.607 57.939 56.287 0.075 0.000 0.931 321 K CB -0.292 32.248 32.500 0.068 0.000 0.714 321 K HN 0.466 nan 8.250 nan 0.000 0.440 322 A N 1.125 124.010 122.820 0.108 0.000 1.883 322 A HA -0.104 4.204 4.320 -0.019 0.000 0.217 322 A C 2.438 180.097 177.584 0.125 0.000 1.186 322 A CA 2.328 54.431 52.037 0.110 0.000 0.624 322 A CB -0.838 18.234 19.000 0.120 0.000 0.822 322 A HN 0.458 nan 8.150 nan 0.000 0.444 323 A N -0.636 122.280 122.820 0.159 0.000 1.845 323 A HA -0.234 4.075 4.320 -0.019 0.000 0.215 323 A C 2.122 179.782 177.584 0.126 0.000 1.195 323 A CA 1.709 53.850 52.037 0.172 0.000 0.616 323 A CB -0.785 18.342 19.000 0.212 0.000 0.832 323 A HN 0.643 nan 8.150 nan 0.000 0.443 324 Q N -1.056 118.791 119.800 0.079 0.000 2.152 324 Q HA -0.267 4.061 4.340 -0.019 0.000 0.206 324 Q C 2.057 178.133 176.000 0.127 0.000 0.985 324 Q CA 1.672 57.532 55.803 0.094 0.000 0.863 324 Q CB -0.215 28.547 28.738 0.039 0.000 0.904 324 Q HN 0.734 nan 8.270 nan 0.000 0.422 325 E N 1.126 121.380 120.200 0.089 0.000 2.085 325 E HA -0.206 4.132 4.350 -0.019 0.000 0.194 325 E C 1.727 178.366 176.600 0.065 0.000 0.994 325 E CA 1.278 57.716 56.400 0.064 0.000 0.801 325 E CB 0.041 29.775 29.700 0.058 0.000 0.743 325 E HN 0.225 nan 8.360 nan 0.000 0.453 326 E N -0.630 119.627 120.200 0.095 0.000 2.150 326 E HA -0.176 4.162 4.350 -0.019 0.000 0.193 326 E C 1.928 178.593 176.600 0.109 0.000 0.985 326 E CA 0.919 57.375 56.400 0.094 0.000 0.814 326 E CB -0.543 29.225 29.700 0.114 0.000 0.752 326 E HN 0.452 nan 8.360 nan 0.000 0.466 327 Y N 1.439 121.747 120.300 0.013 0.000 2.163 327 Y HA -0.168 4.371 4.550 -0.018 0.000 0.288 327 Y C 2.190 178.080 175.900 -0.016 0.000 1.136 327 Y CA 0.970 59.066 58.100 -0.005 0.000 1.147 327 Y CB -0.454 37.988 38.460 -0.031 0.000 0.987 327 Y HN -0.202 nan 8.280 nan 0.000 0.509 328 V N 1.252 121.024 119.914 -0.236 0.000 2.407 328 V HA -0.314 3.794 4.120 -0.019 0.000 0.248 328 V C 2.330 178.291 176.094 -0.222 0.000 1.055 328 V CA 2.248 64.358 62.300 -0.315 0.000 1.049 328 V CB -0.632 31.117 31.823 -0.124 0.000 0.662 328 V HN 0.354 nan 8.190 nan 0.000 0.455 329 K N -0.293 120.037 120.400 -0.117 0.000 2.057 329 K HA -0.159 4.150 4.320 -0.019 0.000 0.207 329 K C 2.400 178.930 176.600 -0.116 0.000 1.049 329 K CA 1.151 57.394 56.287 -0.075 0.000 0.931 329 K CB -0.209 32.280 32.500 -0.017 0.000 0.714 329 K HN 0.285 nan 8.250 nan 0.000 0.440 330 R N 0.260 120.675 120.500 -0.142 0.000 2.115 330 R HA 0.035 4.363 4.340 -0.019 0.000 0.226 330 R C 2.130 178.255 176.300 -0.293 0.000 1.100 330 R CA 1.092 57.086 56.100 -0.176 0.000 0.980 330 R CB -0.816 29.435 30.300 -0.082 0.000 0.875 330 R HN 0.212 nan 8.270 nan 0.000 0.445 331 A N 1.007 123.612 122.820 -0.358 0.000 1.930 331 A HA -0.034 4.275 4.320 -0.019 0.000 0.217 331 A C 2.312 179.747 177.584 -0.248 0.000 1.175 331 A CA 0.879 52.704 52.037 -0.353 0.000 0.627 331 A CB -0.450 18.267 19.000 -0.472 0.000 0.815 331 A HN 0.169 nan 8.150 nan 0.000 0.443 332 L N -0.837 120.264 121.223 -0.202 0.000 2.056 332 L HA -0.162 4.167 4.340 -0.019 0.000 0.207 332 L C 3.112 179.903 176.870 -0.131 0.000 1.078 332 L CA 0.989 55.758 54.840 -0.119 0.000 0.749 332 L CB -0.542 41.473 42.059 -0.073 0.000 0.901 332 L HN 0.438 nan 8.230 nan 0.000 0.433 333 A N 0.272 122.967 122.820 -0.210 0.000 1.877 333 A HA -0.207 4.101 4.320 -0.019 0.000 0.216 333 A C 2.042 179.291 177.584 -0.559 0.000 1.186 333 A CA 1.850 53.647 52.037 -0.400 0.000 0.620 333 A CB -0.586 18.087 19.000 -0.544 0.000 0.822 333 A HN 0.437 nan 8.150 nan 0.000 0.443 334 N N -0.158 118.207 118.700 -0.557 0.000 2.309 334 N HA -0.101 4.627 4.740 -0.019 0.000 0.182 334 N C 1.934 177.263 175.510 -0.302 0.000 1.018 334 N CA 1.284 53.938 53.050 -0.661 0.000 0.876 334 N CB -0.233 37.423 38.487 -1.385 0.000 0.972 334 N HN 0.503 nan 8.380 nan 0.000 0.434 335 S N 0.764 116.383 115.700 -0.136 0.000 2.383 335 S HA 0.063 4.521 4.470 -0.019 0.000 0.227 335 S C 1.960 176.592 174.600 0.054 0.000 1.026 335 S CA 0.502 58.754 58.200 0.085 0.000 0.981 335 S CB -0.008 63.222 63.200 0.049 0.000 0.818 335 S HN 0.210 nan 8.310 nan 0.000 0.472 336 L N 0.805 122.033 121.223 0.009 0.000 2.131 336 L HA 0.092 4.421 4.340 -0.019 0.000 0.206 336 L C 2.959 179.880 176.870 0.084 0.000 1.087 336 L CA 0.924 55.805 54.840 0.069 0.000 0.767 336 L CB -0.695 41.448 42.059 0.140 0.000 0.917 336 L HN 0.389 nan 8.230 nan 0.000 0.441 337 A N 0.343 123.170 122.820 0.012 0.000 1.908 337 A HA -0.268 4.041 4.320 -0.019 0.000 0.218 337 A C 2.292 179.928 177.584 0.085 0.000 1.181 337 A CA 1.754 53.813 52.037 0.036 0.000 0.627 337 A CB -1.192 17.742 19.000 -0.111 0.000 0.818 337 A HN 0.703 nan 8.150 nan 0.000 0.445 338 C N -1.487 117.880 119.300 0.111 0.000 2.525 338 C HA 0.253 4.702 4.460 -0.019 0.000 0.279 338 C C 1.497 176.549 174.990 0.103 0.000 1.437 338 C CA 0.444 59.548 59.018 0.143 0.000 1.704 338 C CB -1.779 26.075 27.740 0.189 0.000 1.672 338 C HN 0.617 nan 8.230 nan 0.000 0.582 339 Q N 0.023 119.877 119.800 0.089 0.000 2.164 339 Q HA 0.267 4.596 4.340 -0.019 0.000 0.226 339 Q C 1.386 177.428 176.000 0.070 0.000 0.813 339 Q CA 0.409 56.255 55.803 0.071 0.000 0.978 339 Q CB 0.897 29.671 28.738 0.060 0.000 1.149 339 Q HN 0.718 nan 8.270 nan 0.000 0.489 340 G N 2.400 111.250 108.800 0.084 0.000 2.221 340 G HA2 -0.302 3.646 3.960 -0.019 0.000 0.265 340 G HA3 -0.302 3.646 3.960 -0.019 0.000 0.265 340 G C 0.246 175.189 174.900 0.073 0.000 1.041 340 G CA 0.562 45.709 45.100 0.079 0.000 0.807 340 G HN 0.248 nan 8.290 nan 0.000 0.502 341 K N -0.828 119.626 120.400 0.090 0.000 2.792 341 K HA 0.255 4.564 4.320 -0.019 0.000 0.207 341 K C -0.328 176.341 176.600 0.115 0.000 1.103 341 K CA -0.610 55.722 56.287 0.076 0.000 1.048 341 K CB 0.857 33.392 32.500 0.059 0.000 0.777 341 K HN 0.347 nan 8.250 nan 0.000 0.468 342 Y N 0.800 121.094 120.300 -0.010 0.000 2.361 342 Y HA 0.352 4.893 4.550 -0.015 0.000 0.332 342 Y C -0.636 175.247 175.900 -0.028 0.000 1.101 342 Y CA -0.184 57.902 58.100 -0.023 0.000 1.137 342 Y CB 1.641 40.083 38.460 -0.031 0.000 1.207 342 Y HN -0.124 nan 8.280 nan 0.000 0.463 343 T N 8.164 122.197 114.554 -0.869 0.000 3.031 343 T HA 0.292 4.630 4.350 -0.019 0.000 0.305 343 T C -2.847 171.316 174.700 -0.894 0.000 0.985 343 T CA -1.178 60.519 62.100 -0.672 0.000 1.008 343 T CB 1.341 70.027 68.868 -0.303 0.000 1.005 343 T HN 0.446 nan 8.240 nan 0.000 0.444 344 P HA 0.074 nan 4.420 nan 0.000 0.266 344 P C 0.605 177.764 177.300 -0.236 0.000 1.193 344 P CA -0.006 62.837 63.100 -0.428 0.000 0.770 344 P CB 0.778 32.374 31.700 -0.174 0.000 0.836 345 S N 0.830 116.460 115.700 -0.117 0.000 2.566 345 S HA 0.331 4.790 4.470 -0.019 0.000 0.234 345 S C 1.338 175.919 174.600 -0.032 0.000 1.075 345 S CA 0.693 58.854 58.200 -0.065 0.000 0.926 345 S CB -0.125 63.058 63.200 -0.029 0.000 0.811 345 S HN 0.695 nan 8.310 nan 0.000 0.518 346 G N 0.309 109.103 108.800 -0.010 0.000 2.613 346 G HA2 -0.050 3.898 3.960 -0.019 0.000 0.199 346 G HA3 -0.050 3.898 3.960 -0.019 0.000 0.199 346 G C 0.206 175.113 174.900 0.013 0.000 0.991 346 G CA 0.020 45.120 45.100 -0.001 0.000 0.756 346 G HN 0.464 nan 8.290 nan 0.000 0.515 347 Q N -0.947 118.866 119.800 0.021 0.000 3.014 347 Q HA 0.632 4.960 4.340 -0.019 0.000 0.208 347 Q C 1.877 177.898 176.000 0.036 0.000 1.154 347 Q CA 0.086 55.906 55.803 0.027 0.000 0.459 347 Q CB 0.332 29.087 28.738 0.028 0.000 5.395 347 Q HN 1.301 nan 8.270 nan 0.000 0.328 348 A N -0.898 121.945 122.820 0.039 0.000 3.413 348 A HA -0.185 4.123 4.320 -0.019 0.000 0.268 348 A C 0.844 178.451 177.584 0.038 0.000 1.128 348 A CA 1.420 53.482 52.037 0.041 0.000 1.062 348 A CB -2.473 16.555 19.000 0.047 0.000 1.121 348 A HN 1.494 nan 8.150 nan 0.000 0.895 349 G N -2.440 106.380 108.800 0.034 0.000 2.806 349 G HA2 0.236 4.185 3.960 -0.019 0.000 0.236 349 G HA3 0.236 4.185 3.960 -0.019 0.000 0.236 349 G C 1.000 175.918 174.900 0.029 0.000 1.387 349 G CA 1.266 46.384 45.100 0.031 0.000 0.884 349 G HN 2.150 nan 8.290 nan 0.000 0.560 350 A N -0.601 122.234 122.820 0.026 0.000 2.206 350 A HA 0.517 4.826 4.320 -0.019 0.000 0.211 350 A C 2.654 180.254 177.584 0.026 0.000 1.158 350 A CA 1.958 54.009 52.037 0.023 0.000 0.761 350 A CB -0.495 18.516 19.000 0.019 0.000 0.801 350 A HN 2.305 nan 8.150 nan 0.000 0.473 351 A N -0.501 122.337 122.820 0.030 0.000 2.066 351 A HA 0.346 4.655 4.320 -0.019 0.000 0.218 351 A C 2.090 179.694 177.584 0.034 0.000 1.157 351 A CA 1.344 53.401 52.037 0.034 0.000 0.670 351 A CB -0.391 18.634 19.000 0.041 0.000 0.804 351 A HN 0.912 nan 8.150 nan 0.000 0.453 352 A N -1.334 121.506 122.820 0.033 0.000 2.238 352 A HA 0.271 4.580 4.320 -0.019 0.000 0.210 352 A C 2.021 179.621 177.584 0.027 0.000 1.179 352 A CA 1.172 53.227 52.037 0.029 0.000 0.827 352 A CB -0.306 18.713 19.000 0.032 0.000 0.856 352 A HN 0.436 nan 8.150 nan 0.000 0.488 353 S N -0.359 115.358 115.700 0.028 0.000 2.492 353 S HA 0.093 4.552 4.470 -0.019 0.000 0.218 353 S C 0.540 175.155 174.600 0.026 0.000 1.016 353 S CA -0.190 58.026 58.200 0.027 0.000 0.916 353 S CB -0.103 63.112 63.200 0.025 0.000 0.791 353 S HN 0.628 nan 8.310 nan 0.000 0.513 354 E N 2.419 122.636 120.200 0.027 0.000 2.354 354 E HA 0.245 4.583 4.350 -0.019 0.000 0.269 354 E C -0.080 176.543 176.600 0.039 0.000 1.036 354 E CA -0.289 56.130 56.400 0.032 0.000 0.876 354 E CB 1.104 30.822 29.700 0.030 0.000 1.009 354 E HN 0.463 nan 8.360 nan 0.000 0.416 355 S N 2.524 118.258 115.700 0.056 0.000 2.584 355 S HA 0.186 4.644 4.470 -0.019 0.000 0.273 355 S C 0.413 175.066 174.600 0.090 0.000 1.311 355 S CA -0.761 57.490 58.200 0.085 0.000 1.034 355 S CB 0.672 63.951 63.200 0.132 0.000 0.939 355 S HN 0.367 nan 8.310 nan 0.000 0.513 356 L N 2.003 123.278 121.223 0.085 0.000 3.062 356 L HA 0.399 4.728 4.340 -0.019 0.000 0.255 356 L C -0.173 176.729 176.870 0.053 0.000 1.274 356 L CA -0.115 54.755 54.840 0.050 0.000 1.047 356 L CB -1.629 40.436 42.059 0.010 0.000 1.402 356 L HN 0.769 nan 8.230 nan 0.000 0.550 357 F N 2.252 122.173 119.950 -0.048 0.000 2.456 357 F HA 0.403 4.924 4.527 -0.010 0.000 0.358 357 F C 0.173 175.882 175.800 -0.152 0.000 1.095 357 F CA -0.034 57.892 58.000 -0.124 0.000 1.216 357 F CB 0.625 39.486 39.000 -0.231 0.000 1.125 357 F HN -0.090 nan 8.300 nan 0.000 0.549 358 I N 5.632 125.696 120.570 -0.844 0.000 2.478 358 I HA 0.195 4.353 4.170 -0.019 0.000 0.287 358 I C 0.162 175.782 176.117 -0.829 0.000 1.042 358 I CA -0.500 60.445 61.300 -0.592 0.000 1.067 358 I CB 1.027 38.824 38.000 -0.339 0.000 1.233 358 I HN 0.564 nan 8.210 nan 0.000 0.431 359 S N 5.532 120.917 115.700 -0.525 0.000 2.602 359 S HA 0.360 4.819 4.470 -0.019 0.000 0.257 359 S C 0.213 174.653 174.600 -0.267 0.000 1.250 359 S CA -0.472 57.522 58.200 -0.344 0.000 0.986 359 S CB 0.369 63.525 63.200 -0.073 0.000 1.040 359 S HN 0.590 nan 8.310 nan 0.000 0.562 360 N N 1.069 119.674 118.700 -0.159 0.000 2.519 360 N HA 0.227 4.956 4.740 -0.019 0.000 0.286 360 N C -1.480 173.983 175.510 -0.078 0.000 1.079 360 N CA -0.322 52.602 53.050 -0.210 0.000 0.878 360 N CB 0.933 39.327 38.487 -0.155 0.000 1.375 360 N HN 0.592 nan 8.380 nan 0.000 0.514 361 H N 0.759 119.825 119.070 -0.006 0.000 2.750 361 H HA -0.223 4.326 4.556 -0.011 0.000 0.327 361 H C 1.087 176.442 175.328 0.045 0.000 1.199 361 H CA 0.817 56.873 56.048 0.013 0.000 1.149 361 H CB -1.549 28.221 29.762 0.013 0.000 1.543 361 H HN 0.979 nan 8.280 nan 0.000 0.427 362 A N -1.275 121.616 122.820 0.118 0.000 6.082 362 A HA -0.089 4.219 4.320 -0.019 0.000 0.269 362 A C -0.064 177.661 177.584 0.235 0.000 2.078 362 A CA 1.673 53.791 52.037 0.136 0.000 0.711 362 A CB -0.962 18.104 19.000 0.109 0.000 1.114 362 A HN 1.211 nan 8.150 nan 0.000 0.371 363 Y N 0.000 120.328 120.300 0.047 0.000 2.660 363 Y HA 0.000 4.540 4.550 -0.016 0.000 0.201 363 Y CA 0.000 58.129 58.100 0.049 0.000 1.940 363 Y CB 0.000 38.495 38.460 0.059 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758