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 1zah_1_C 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 -0.283 0.000 1.155 1 P CA 0.000 63.036 63.100 -0.106 0.000 0.800 1 P CB 0.000 31.608 31.700 -0.153 0.000 0.726 2 H N 0.221 119.312 119.070 0.034 0.000 2.524 2 H HA 0.479 5.034 4.556 -0.001 0.000 0.353 2 H C -0.415 174.866 175.328 -0.077 0.000 1.136 2 H CA -0.460 55.571 56.048 -0.028 0.000 1.193 2 H CB 2.706 32.459 29.762 -0.015 0.000 1.558 2 H HN 0.056 nan 8.280 nan 0.000 0.515 3 S N 1.467 117.112 115.700 -0.091 0.000 2.499 3 S HA 0.206 4.675 4.470 -0.001 0.000 0.279 3 S C -0.693 173.677 174.600 -0.384 0.000 1.219 3 S CA -0.467 57.636 58.200 -0.163 0.000 1.062 3 S CB -0.093 63.035 63.200 -0.119 0.000 0.978 3 S HN 0.614 nan 8.310 nan 0.000 0.489 4 H N 3.166 122.176 119.070 -0.101 0.000 2.448 4 H HA 0.342 4.899 4.556 0.000 0.000 0.237 4 H C -2.428 172.841 175.328 -0.098 0.000 1.391 4 H CA -1.226 54.775 56.048 -0.079 0.000 1.477 4 H CB 0.132 29.853 29.762 -0.069 0.000 1.520 4 H HN 0.530 nan 8.280 nan 0.000 0.502 5 P HA -0.156 nan 4.420 nan 0.000 0.252 5 P C 0.584 177.873 177.300 -0.019 0.000 1.126 5 P CA 0.429 63.506 63.100 -0.039 0.000 0.777 5 P CB 0.592 32.265 31.700 -0.045 0.000 0.711 6 A N 4.069 126.877 122.820 -0.020 0.000 2.016 6 A HA 0.087 4.407 4.320 -0.001 0.000 0.217 6 A C 0.719 178.294 177.584 -0.015 0.000 1.162 6 A CA 0.985 53.026 52.037 0.006 0.000 0.662 6 A CB -0.097 18.932 19.000 0.050 0.000 0.812 6 A HN 0.503 nan 8.150 nan 0.000 0.450 7 L N -0.365 120.827 121.223 -0.052 0.000 2.388 7 L HA 0.407 4.747 4.340 -0.001 0.000 0.264 7 L C 0.187 176.993 176.870 -0.107 0.000 0.998 7 L CA -0.829 53.957 54.840 -0.089 0.000 0.817 7 L CB 2.382 44.347 42.059 -0.158 0.000 1.338 7 L HN 0.219 nan 8.230 nan 0.000 0.414 8 T N -2.329 112.169 114.554 -0.093 0.000 2.847 8 T HA 0.348 4.698 4.350 -0.001 0.000 0.279 8 T C -2.116 172.515 174.700 -0.113 0.000 0.984 8 T CA -1.750 60.300 62.100 -0.083 0.000 0.988 8 T CB 1.511 70.346 68.868 -0.054 0.000 1.040 8 T HN 0.299 nan 8.240 nan 0.000 0.528 9 P HA -0.042 nan 4.420 nan 0.000 0.218 9 P C 1.183 178.437 177.300 -0.077 0.000 1.148 9 P CA 0.939 63.985 63.100 -0.090 0.000 0.822 9 P CB 0.071 31.738 31.700 -0.056 0.000 0.784 10 E N -0.506 119.660 120.200 -0.056 0.000 2.047 10 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 10 E C 2.150 178.727 176.600 -0.039 0.000 0.987 10 E CA 1.198 57.576 56.400 -0.037 0.000 0.799 10 E CB -0.855 28.829 29.700 -0.026 0.000 0.752 10 E HN 0.365 nan 8.360 nan 0.000 0.449 11 Q N 0.431 120.197 119.800 -0.057 0.000 2.084 11 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 11 Q C 2.052 178.007 176.000 -0.076 0.000 0.978 11 Q CA 1.263 57.035 55.803 -0.052 0.000 0.844 11 Q CB -0.121 28.580 28.738 -0.060 0.000 0.898 11 Q HN 0.174 nan 8.270 nan 0.000 0.426 12 K N 0.904 121.189 120.400 -0.191 0.000 2.026 12 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 12 K C 2.104 178.709 176.600 0.007 0.000 1.048 12 K CA 1.173 57.252 56.287 -0.347 0.000 0.929 12 K CB -0.119 31.985 32.500 -0.661 0.000 0.713 12 K HN 0.044 nan 8.250 nan 0.000 0.439 13 K N 1.582 121.981 120.400 -0.002 0.000 2.063 13 K HA -0.257 4.062 4.320 -0.001 0.000 0.208 13 K C 2.139 178.780 176.600 0.069 0.000 1.048 13 K CA 1.877 58.193 56.287 0.048 0.000 0.928 13 K CB -0.005 32.501 32.500 0.011 0.000 0.713 13 K HN 0.178 nan 8.250 nan 0.000 0.442 14 E N 0.597 120.827 120.200 0.050 0.000 2.051 14 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 14 E C 2.118 178.775 176.600 0.094 0.000 0.991 14 E CA 1.213 57.648 56.400 0.058 0.000 0.799 14 E CB -0.102 29.622 29.700 0.040 0.000 0.748 14 E HN 0.352 nan 8.360 nan 0.000 0.449 15 L N 0.451 121.752 121.223 0.130 0.000 2.046 15 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 15 L C 2.854 179.838 176.870 0.189 0.000 1.077 15 L CA 1.255 56.197 54.840 0.170 0.000 0.747 15 L CB -0.499 41.704 42.059 0.241 0.000 0.896 15 L HN 0.196 nan 8.230 nan 0.000 0.432 16 S N -0.337 115.522 115.700 0.265 0.000 2.368 16 S HA -0.198 4.272 4.470 -0.001 0.000 0.225 16 S C 1.634 176.391 174.600 0.262 0.000 1.030 16 S CA 1.568 59.924 58.200 0.261 0.000 0.999 16 S CB -0.207 63.158 63.200 0.275 0.000 0.844 16 S HN 0.384 nan 8.310 nan 0.000 0.459 17 D N 1.287 121.771 120.400 0.140 0.000 2.117 17 D HA -0.046 4.593 4.640 -0.001 0.000 0.197 17 D C 1.883 178.245 176.300 0.103 0.000 0.987 17 D CA 1.144 55.197 54.000 0.088 0.000 0.829 17 D CB -0.416 40.410 40.800 0.043 0.000 0.961 17 D HN 0.464 nan 8.370 nan 0.000 0.460 18 I N 1.093 121.716 120.570 0.089 0.000 2.179 18 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 18 I C 2.489 178.614 176.117 0.014 0.000 1.088 18 I CA 1.118 62.453 61.300 0.059 0.000 1.357 18 I CB -0.279 37.766 38.000 0.074 0.000 1.051 18 I HN -0.069 nan 8.210 nan 0.000 0.409 19 A N 0.222 123.050 122.820 0.014 0.000 1.908 19 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 19 A C 2.064 179.564 177.584 -0.140 0.000 1.181 19 A CA 2.006 53.986 52.037 -0.096 0.000 0.627 19 A CB -1.088 17.843 19.000 -0.115 0.000 0.818 19 A HN 0.453 nan 8.150 nan 0.000 0.445 20 H N -1.174 117.857 119.070 -0.066 0.000 2.389 20 H HA 0.003 4.558 4.556 -0.001 0.000 0.299 20 H C 2.322 177.607 175.328 -0.071 0.000 1.081 20 H CA 1.703 57.714 56.048 -0.061 0.000 1.345 20 H CB -0.054 29.687 29.762 -0.035 0.000 1.393 20 H HN 0.431 nan 8.280 nan 0.000 0.520 21 R N 0.031 120.561 120.500 0.049 0.000 2.081 21 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 21 R C 2.109 178.365 176.300 -0.072 0.000 1.131 21 R CA 1.276 57.374 56.100 -0.003 0.000 0.960 21 R CB -0.195 30.108 30.300 0.005 0.000 0.856 21 R HN 0.307 nan 8.270 nan 0.000 0.436 22 I N 0.179 120.666 120.570 -0.139 0.000 2.226 22 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 22 I C 1.521 177.487 176.117 -0.251 0.000 1.100 22 I CA 1.162 62.314 61.300 -0.247 0.000 1.374 22 I CB -0.055 37.691 38.000 -0.424 0.000 1.057 22 I HN 0.088 nan 8.210 nan 0.000 0.413 23 V N -1.549 118.234 119.914 -0.219 0.000 3.099 23 V HA 0.547 4.666 4.120 -0.001 0.000 0.356 23 V C 0.852 176.870 176.094 -0.126 0.000 1.364 23 V CA -0.739 61.435 62.300 -0.210 0.000 1.229 23 V CB -1.007 30.679 31.823 -0.227 0.000 1.227 23 V HN 0.161 nan 8.190 nan 0.000 0.493 24 A N 1.510 124.279 122.820 -0.085 0.000 2.507 24 A HA 0.460 4.779 4.320 -0.001 0.000 0.235 24 A C -1.951 175.614 177.584 -0.032 0.000 1.070 24 A CA -0.711 51.307 52.037 -0.032 0.000 0.768 24 A CB -0.715 18.275 19.000 -0.016 0.000 1.011 24 A HN 0.501 nan 8.150 nan 0.000 0.502 25 P HA 0.135 nan 4.420 nan 0.000 0.257 25 P C 1.011 178.316 177.300 0.008 0.000 1.162 25 P CA 2.212 65.315 63.100 0.004 0.000 0.762 25 P CB 0.166 31.873 31.700 0.012 0.000 0.753 26 G N 2.252 111.065 108.800 0.022 0.000 2.176 26 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.253 26 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.253 26 G C 0.014 174.945 174.900 0.052 0.000 0.979 26 G CA -0.148 44.979 45.100 0.046 0.000 0.641 26 G HN 0.535 nan 8.290 nan 0.000 0.530 27 K N 0.249 120.636 120.400 -0.022 0.000 2.156 27 K HA 0.667 4.987 4.320 -0.001 0.000 0.254 27 K C 0.490 176.879 176.600 -0.352 0.000 0.950 27 K CA -0.178 56.051 56.287 -0.097 0.000 0.849 27 K CB 2.077 34.514 32.500 -0.106 0.000 1.100 27 K HN 0.351 nan 8.250 nan 0.000 0.434 28 G N 1.210 109.603 108.800 -0.679 0.000 3.022 28 G HA2 0.653 4.613 3.960 -0.001 0.000 0.284 28 G HA3 0.653 4.613 3.960 -0.001 0.000 0.284 28 G C -1.188 173.155 174.900 -0.928 0.000 1.375 28 G CA -0.803 43.317 45.100 -1.633 0.000 0.902 28 G HN 0.447 nan 8.290 nan 0.000 0.538 29 I N 0.302 120.374 120.570 -0.829 0.000 2.474 29 I HA 0.349 4.519 4.170 -0.001 0.000 0.294 29 I C -0.933 175.214 176.117 0.050 0.000 1.005 29 I CA -0.785 60.369 61.300 -0.244 0.000 1.113 29 I CB 2.152 40.043 38.000 -0.182 0.000 1.289 29 I HN 0.301 nan 8.210 nan 0.000 0.436 30 L N 6.753 128.061 121.223 0.141 0.000 2.257 30 L HA 0.624 4.964 4.340 -0.001 0.000 0.290 30 L C 0.048 176.999 176.870 0.135 0.000 1.044 30 L CA -0.035 54.925 54.840 0.199 0.000 0.810 30 L CB 0.987 43.149 42.059 0.173 0.000 1.193 30 L HN 0.664 nan 8.230 nan 0.000 0.425 31 A N 4.979 127.890 122.820 0.152 0.000 2.478 31 A HA 0.699 5.018 4.320 -0.001 0.000 0.327 31 A C 0.549 178.170 177.584 0.063 0.000 1.431 31 A CA 0.119 52.226 52.037 0.116 0.000 1.014 31 A CB -0.058 19.030 19.000 0.148 0.000 1.143 31 A HN 1.102 nan 8.150 nan 0.000 0.532 32 A N 2.749 125.575 122.820 0.010 0.000 2.701 32 A HA 0.349 4.669 4.320 -0.001 0.000 0.297 32 A C 0.510 178.091 177.584 -0.005 0.000 1.197 32 A CA 0.156 52.171 52.037 -0.037 0.000 0.963 32 A CB -0.062 18.846 19.000 -0.153 0.000 1.175 32 A HN 0.713 nan 8.150 nan 0.000 0.531 33 D N -0.159 120.261 120.400 0.033 0.000 2.370 33 D HA 0.058 4.697 4.640 -0.001 0.000 0.230 33 D C -0.476 175.850 176.300 0.044 0.000 1.143 33 D CA -0.107 53.946 54.000 0.088 0.000 0.834 33 D CB -0.081 40.772 40.800 0.088 0.000 0.944 33 D HN 0.373 nan 8.370 nan 0.000 0.504 34 E N 1.100 121.276 120.200 -0.040 0.000 2.415 34 E HA 0.139 4.488 4.350 -0.001 0.000 0.263 34 E C 0.718 177.031 176.600 -0.478 0.000 0.995 34 E CA -0.167 56.139 56.400 -0.157 0.000 0.915 34 E CB 0.753 30.406 29.700 -0.077 0.000 0.951 34 E HN 0.275 nan 8.360 nan 0.000 0.449 35 S N 1.768 117.042 115.700 -0.709 0.000 2.626 35 S HA 0.070 4.540 4.470 -0.001 0.000 0.257 35 S C 1.084 175.292 174.600 -0.653 0.000 1.288 35 S CA -0.324 57.062 58.200 -1.358 0.000 0.980 35 S CB 0.859 63.583 63.200 -0.794 0.000 0.975 35 S HN 0.503 nan 8.310 nan 0.000 0.577 36 T N 1.039 115.308 114.554 -0.476 0.000 2.720 36 T HA -0.010 4.340 4.350 -0.001 0.000 0.268 36 T C 2.013 176.641 174.700 -0.120 0.000 1.037 36 T CA 1.704 63.705 62.100 -0.165 0.000 1.144 36 T CB -1.208 67.642 68.868 -0.029 0.000 0.864 36 T HN 0.843 nan 8.240 nan 0.000 0.444 37 G N 0.335 109.063 108.800 -0.121 0.000 2.408 37 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.217 37 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.217 37 G C 1.842 176.691 174.900 -0.085 0.000 1.150 37 G CA 1.101 46.154 45.100 -0.079 0.000 0.776 37 G HN 0.528 nan 8.290 nan 0.000 0.542 38 S N -0.177 115.449 115.700 -0.123 0.000 2.406 38 S HA -0.022 4.448 4.470 -0.001 0.000 0.228 38 S C 2.131 176.685 174.600 -0.077 0.000 1.020 38 S CA 0.814 58.955 58.200 -0.098 0.000 0.965 38 S CB -0.141 62.988 63.200 -0.118 0.000 0.798 38 S HN 0.183 nan 8.310 nan 0.000 0.488 39 I N 1.426 121.941 120.570 -0.091 0.000 3.419 39 I HA 0.331 4.500 4.170 -0.001 0.000 0.286 39 I C 2.004 178.099 176.117 -0.037 0.000 1.268 39 I CA 0.409 61.680 61.300 -0.048 0.000 1.414 39 I CB -0.463 37.519 38.000 -0.030 0.000 1.074 39 I HN 0.283 nan 8.210 nan 0.000 0.457 40 A N 0.479 123.273 122.820 -0.043 0.000 1.865 40 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 40 A C 2.323 179.885 177.584 -0.037 0.000 1.191 40 A CA 1.780 53.797 52.037 -0.034 0.000 0.623 40 A CB -0.543 18.438 19.000 -0.032 0.000 0.826 40 A HN 0.395 nan 8.150 nan 0.000 0.444 41 K N -1.191 119.186 120.400 -0.037 0.000 2.209 41 K HA -0.103 4.216 4.320 -0.001 0.000 0.204 41 K C 2.260 178.834 176.600 -0.042 0.000 1.048 41 K CA 1.221 57.485 56.287 -0.037 0.000 0.940 41 K CB -0.095 32.387 32.500 -0.031 0.000 0.729 41 K HN 0.239 nan 8.250 nan 0.000 0.451 42 R N 0.963 121.437 120.500 -0.043 0.000 2.075 42 R HA 0.006 4.346 4.340 -0.001 0.000 0.232 42 R C 1.970 178.222 176.300 -0.080 0.000 1.126 42 R CA 1.083 57.152 56.100 -0.051 0.000 0.963 42 R CB -0.197 30.078 30.300 -0.043 0.000 0.858 42 R HN 0.123 nan 8.270 nan 0.000 0.435 43 L N -0.469 120.707 121.223 -0.077 0.000 2.240 43 L HA -0.039 4.301 4.340 -0.001 0.000 0.211 43 L C 2.125 178.929 176.870 -0.109 0.000 1.106 43 L CA 0.749 55.529 54.840 -0.100 0.000 0.793 43 L CB -0.256 41.769 42.059 -0.056 0.000 0.927 43 L HN 0.172 nan 8.230 nan 0.000 0.446 44 Q N 0.416 120.168 119.800 -0.079 0.000 2.311 44 Q HA -0.117 4.222 4.340 -0.001 0.000 0.203 44 Q C 2.262 178.216 176.000 -0.078 0.000 0.954 44 Q CA 1.474 57.232 55.803 -0.074 0.000 0.885 44 Q CB -0.109 28.597 28.738 -0.054 0.000 0.963 44 Q HN 0.505 nan 8.270 nan 0.000 0.471 45 S N -0.392 115.262 115.700 -0.075 0.000 2.474 45 S HA -0.086 4.384 4.470 -0.001 0.000 0.235 45 S C 1.426 175.975 174.600 -0.086 0.000 0.997 45 S CA 0.874 59.033 58.200 -0.067 0.000 0.949 45 S CB -0.499 62.669 63.200 -0.054 0.000 0.766 45 S HN 0.588 nan 8.310 nan 0.000 0.517 46 I N -2.938 117.558 120.570 -0.123 0.000 3.947 46 I HA 0.575 4.745 4.170 -0.001 0.000 0.327 46 I C 0.785 176.784 176.117 -0.195 0.000 1.519 46 I CA -0.346 60.856 61.300 -0.164 0.000 1.122 46 I CB -0.249 37.619 38.000 -0.221 0.000 1.146 46 I HN 0.186 nan 8.210 nan 0.000 0.442 47 G N 2.245 110.956 108.800 -0.150 0.000 2.370 47 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.293 47 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.293 47 G C -0.156 174.635 174.900 -0.181 0.000 0.992 47 G CA 0.709 45.725 45.100 -0.140 0.000 1.247 47 G HN 0.520 nan 8.290 nan 0.000 0.505 48 T N 0.241 114.684 114.554 -0.185 0.000 2.886 48 T HA 0.427 4.776 4.350 -0.001 0.000 0.292 48 T C -0.036 174.599 174.700 -0.108 0.000 1.012 48 T CA -0.667 61.312 62.100 -0.201 0.000 0.982 48 T CB 2.132 70.796 68.868 -0.340 0.000 1.018 48 T HN 0.447 nan 8.240 nan 0.000 0.451 49 E N 2.032 122.188 120.200 -0.074 0.000 2.376 49 E HA 0.029 4.379 4.350 -0.001 0.000 0.266 49 E C 0.029 176.630 176.600 0.002 0.000 1.009 49 E CA -0.262 56.119 56.400 -0.031 0.000 0.902 49 E CB 0.387 30.076 29.700 -0.020 0.000 0.972 49 E HN 0.401 nan 8.360 nan 0.000 0.439 50 N N 3.518 122.223 118.700 0.008 0.000 3.050 50 N HA 0.001 4.740 4.740 -0.001 0.000 0.289 50 N C -1.172 174.369 175.510 0.051 0.000 1.209 50 N CA -0.059 53.010 53.050 0.032 0.000 1.154 50 N CB 0.025 38.520 38.487 0.014 0.000 1.444 50 N HN 0.394 nan 8.380 nan 0.000 0.529 51 T N -2.045 112.553 114.554 0.074 0.000 2.952 51 T HA 0.269 4.619 4.350 -0.001 0.000 0.286 51 T C 0.972 175.742 174.700 0.117 0.000 1.024 51 T CA -0.782 61.368 62.100 0.082 0.000 1.029 51 T CB 1.660 70.572 68.868 0.073 0.000 1.094 51 T HN 0.316 nan 8.240 nan 0.000 0.515 52 E N -0.163 120.107 120.200 0.116 0.000 2.153 52 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 52 E C 1.718 178.418 176.600 0.168 0.000 0.988 52 E CA 0.829 57.315 56.400 0.143 0.000 0.811 52 E CB 0.087 29.865 29.700 0.129 0.000 0.746 52 E HN 0.647 nan 8.360 nan 0.000 0.466 53 E N 0.805 121.096 120.200 0.153 0.000 2.072 53 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 53 E C 1.772 178.524 176.600 0.253 0.000 0.985 53 E CA 0.703 57.211 56.400 0.179 0.000 0.801 53 E CB -0.194 29.587 29.700 0.134 0.000 0.750 53 E HN 0.265 nan 8.360 nan 0.000 0.452 54 N N 0.583 119.429 118.700 0.244 0.000 2.244 54 N HA -0.096 4.643 4.740 -0.001 0.000 0.183 54 N C 1.845 177.602 175.510 0.412 0.000 1.016 54 N CA 0.671 53.940 53.050 0.366 0.000 0.866 54 N CB -0.175 38.492 38.487 0.299 0.000 0.980 54 N HN 0.169 nan 8.380 nan 0.000 0.430 55 R N 0.641 121.318 120.500 0.296 0.000 2.073 55 R HA 0.035 4.374 4.340 -0.001 0.000 0.229 55 R C 2.264 178.712 176.300 0.246 0.000 1.120 55 R CA 0.638 56.900 56.100 0.271 0.000 0.967 55 R CB -0.144 30.280 30.300 0.208 0.000 0.862 55 R HN 0.202 nan 8.270 nan 0.000 0.436 56 R N 0.254 120.912 120.500 0.264 0.000 2.073 56 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 56 R C 2.083 178.528 176.300 0.243 0.000 1.134 56 R CA 1.463 57.744 56.100 0.301 0.000 0.952 56 R CB -0.316 30.157 30.300 0.288 0.000 0.850 56 R HN 0.134 nan 8.270 nan 0.000 0.433 57 F N 0.383 120.402 119.950 0.115 0.000 2.126 57 F HA -0.272 4.255 4.527 -0.001 0.000 0.299 57 F C 2.084 177.766 175.800 -0.197 0.000 1.096 57 F CA 1.691 59.700 58.000 0.016 0.000 1.255 57 F CB -0.490 38.561 39.000 0.084 0.000 0.997 57 F HN 0.100 nan 8.300 nan 0.000 0.479 58 Y N 0.990 121.131 120.300 -0.264 0.000 2.163 58 Y HA -0.156 4.394 4.550 -0.001 0.000 0.288 58 Y C 2.456 178.072 175.900 -0.474 0.000 1.136 58 Y CA 1.677 59.422 58.100 -0.591 0.000 1.147 58 Y CB -0.674 37.571 38.460 -0.358 0.000 0.987 58 Y HN -0.129 nan 8.280 nan 0.000 0.509 59 R N 0.553 120.771 120.500 -0.469 0.000 2.081 59 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 59 R C 2.431 178.252 176.300 -0.799 0.000 1.131 59 R CA 1.739 57.435 56.100 -0.673 0.000 0.960 59 R CB -0.926 29.056 30.300 -0.530 0.000 0.856 59 R HN 0.616 nan 8.270 nan 0.000 0.436 60 Q N 0.325 119.752 119.800 -0.622 0.000 2.096 60 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 60 Q C 2.013 177.709 176.000 -0.505 0.000 0.982 60 Q CA 1.650 57.177 55.803 -0.459 0.000 0.850 60 Q CB -0.246 28.412 28.738 -0.133 0.000 0.901 60 Q HN 0.432 nan 8.270 nan 0.000 0.422 61 L N 0.278 121.105 121.223 -0.660 0.000 2.013 61 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 61 L C 2.166 178.746 176.870 -0.482 0.000 1.073 61 L CA 1.399 55.882 54.840 -0.596 0.000 0.753 61 L CB -0.165 41.475 42.059 -0.697 0.000 0.890 61 L HN 0.356 nan 8.230 nan 0.000 0.432 62 L N -0.858 119.972 121.223 -0.656 0.000 2.044 62 L HA -0.193 4.146 4.340 -0.001 0.000 0.205 62 L C 2.477 179.063 176.870 -0.473 0.000 1.075 62 L CA 0.954 55.350 54.840 -0.740 0.000 0.747 62 L CB -0.488 40.983 42.059 -0.980 0.000 0.903 62 L HN 0.290 nan 8.230 nan 0.000 0.435 63 L N -0.350 120.603 121.223 -0.450 0.000 2.201 63 L HA -0.114 4.226 4.340 -0.001 0.000 0.212 63 L C 2.168 178.954 176.870 -0.139 0.000 1.105 63 L CA 1.559 56.225 54.840 -0.290 0.000 0.775 63 L CB -0.844 40.966 42.059 -0.415 0.000 0.913 63 L HN 0.438 nan 8.230 nan 0.000 0.440 64 T N -2.837 111.629 114.554 -0.147 0.000 3.186 64 T HA 0.467 4.817 4.350 -0.001 0.000 0.257 64 T C 0.721 175.401 174.700 -0.034 0.000 1.029 64 T CA -0.084 61.976 62.100 -0.067 0.000 0.916 64 T CB -0.056 68.772 68.868 -0.066 0.000 1.041 64 T HN 0.169 nan 8.240 nan 0.000 0.562 65 A N 2.499 125.322 122.820 0.004 0.000 2.492 65 A HA 0.395 4.714 4.320 -0.001 0.000 0.236 65 A C 0.559 178.165 177.584 0.037 0.000 1.078 65 A CA -0.228 51.847 52.037 0.063 0.000 0.773 65 A CB -0.332 18.804 19.000 0.227 0.000 1.023 65 A HN 0.794 nan 8.150 nan 0.000 0.504 66 D N 0.074 120.487 120.400 0.023 0.000 2.364 66 D HA 0.034 4.673 4.640 -0.001 0.000 0.236 66 D C 0.101 176.405 176.300 0.006 0.000 1.221 66 D CA 0.019 54.025 54.000 0.011 0.000 0.891 66 D CB 0.383 41.187 40.800 0.007 0.000 1.190 66 D HN 0.420 nan 8.370 nan 0.000 0.449 67 D N -0.070 120.333 120.400 0.005 0.000 2.389 67 D HA -0.135 4.505 4.640 -0.001 0.000 0.221 67 D C 1.627 177.924 176.300 -0.004 0.000 0.974 67 D CA 0.569 54.571 54.000 0.003 0.000 0.923 67 D CB -0.075 40.728 40.800 0.004 0.000 0.892 67 D HN 0.443 nan 8.370 nan 0.000 0.518 68 R N 0.145 120.637 120.500 -0.013 0.000 2.148 68 R HA -0.079 4.260 4.340 -0.001 0.000 0.227 68 R C 2.277 178.554 176.300 -0.038 0.000 1.103 68 R CA 0.787 56.873 56.100 -0.024 0.000 0.983 68 R CB -0.030 30.252 30.300 -0.032 0.000 0.874 68 R HN 0.228 nan 8.270 nan 0.000 0.451 69 V N -1.539 118.347 119.914 -0.047 0.000 3.129 69 V HA -0.039 4.081 4.120 -0.001 0.000 0.259 69 V C 1.227 177.315 176.094 -0.009 0.000 1.116 69 V CA 1.104 63.367 62.300 -0.062 0.000 1.127 69 V CB -0.376 31.394 31.823 -0.088 0.000 0.742 69 V HN 0.085 nan 8.190 nan 0.000 0.474 70 N N 2.470 121.171 118.700 0.002 0.000 2.037 70 N HA -0.098 4.642 4.740 -0.001 0.000 0.196 70 N C -0.339 175.178 175.510 0.011 0.000 1.034 70 N CA 2.504 55.561 53.050 0.011 0.000 0.861 70 N CB -1.730 36.763 38.487 0.009 0.000 1.039 70 N HN 0.511 nan 8.380 nan 0.000 0.427 71 P HA 0.126 nan 4.420 nan 0.000 0.237 71 P C 0.399 177.713 177.300 0.023 0.000 1.178 71 P CA 0.736 63.843 63.100 0.011 0.000 0.766 71 P CB 0.021 31.727 31.700 0.010 0.000 0.876 72 C N -0.723 118.596 119.300 0.033 0.000 2.611 72 C HA 0.245 4.704 4.460 -0.001 0.000 0.282 72 C C 1.171 176.232 174.990 0.119 0.000 1.321 72 C CA -0.128 58.941 59.018 0.086 0.000 1.747 72 C CB -0.344 27.429 27.740 0.055 0.000 2.124 72 C HN 0.086 nan 8.230 nan 0.000 0.531 73 I N 2.194 122.802 120.570 0.064 0.000 2.330 73 I HA 0.278 4.448 4.170 -0.001 0.000 0.286 73 I C 1.290 177.399 176.117 -0.013 0.000 1.025 73 I CA 0.202 61.530 61.300 0.047 0.000 1.197 73 I CB 0.304 38.362 38.000 0.097 0.000 1.358 73 I HN 0.264 nan 8.210 nan 0.000 0.467 74 G N 4.630 113.375 108.800 -0.090 0.000 2.662 74 G HA2 0.329 4.289 3.960 -0.001 0.000 0.212 74 G HA3 0.329 4.289 3.960 -0.001 0.000 0.212 74 G C 0.612 175.457 174.900 -0.091 0.000 1.141 74 G CA 0.277 45.315 45.100 -0.103 0.000 0.797 74 G HN 0.705 nan 8.290 nan 0.000 0.531 75 G N -1.288 107.463 108.800 -0.081 0.000 2.718 75 G HA2 0.485 4.444 3.960 -0.001 0.000 0.295 75 G HA3 0.485 4.444 3.960 -0.001 0.000 0.295 75 G C -2.074 172.921 174.900 0.158 0.000 1.421 75 G CA -0.379 44.748 45.100 0.044 0.000 0.902 75 G HN 0.323 nan 8.290 nan 0.000 0.501 76 V N 1.934 122.012 119.914 0.273 0.000 2.525 76 V HA 0.413 4.533 4.120 -0.001 0.000 0.299 76 V C -0.147 176.003 176.094 0.094 0.000 1.034 76 V CA -0.579 61.807 62.300 0.144 0.000 0.863 76 V CB 1.495 33.333 31.823 0.025 0.000 0.999 76 V HN 0.676 nan 8.190 nan 0.000 0.423 77 I N 5.908 126.529 120.570 0.085 0.000 2.371 77 I HA 0.426 4.596 4.170 -0.001 0.000 0.290 77 I C -0.374 175.692 176.117 -0.085 0.000 1.028 77 I CA -0.121 61.146 61.300 -0.055 0.000 1.345 77 I CB 0.895 38.928 38.000 0.055 0.000 1.407 77 I HN 0.348 nan 8.210 nan 0.000 0.501 78 L N 5.580 126.708 121.223 -0.157 0.000 2.333 78 L HA 0.517 4.856 4.340 -0.001 0.000 0.269 78 L C -0.444 176.406 176.870 -0.033 0.000 1.010 78 L CA -0.789 53.991 54.840 -0.100 0.000 0.818 78 L CB 2.031 43.995 42.059 -0.158 0.000 1.306 78 L HN 0.392 nan 8.230 nan 0.000 0.430 79 F N -0.048 119.848 119.950 -0.090 0.000 2.370 79 F HA 0.219 4.746 4.527 -0.001 0.000 0.324 79 F C 1.476 177.280 175.800 0.007 0.000 1.116 79 F CA -0.020 57.965 58.000 -0.026 0.000 1.123 79 F CB 0.820 39.833 39.000 0.022 0.000 1.238 79 F HN 0.540 nan 8.300 nan 0.000 0.536 80 H N 1.719 120.278 119.070 -0.850 0.000 2.292 80 H HA -0.240 4.316 4.556 -0.001 0.000 0.292 80 H C 2.174 177.434 175.328 -0.113 0.000 1.100 80 H CA 2.654 58.429 56.048 -0.454 0.000 1.238 80 H CB -0.121 29.348 29.762 -0.489 0.000 1.355 80 H HN 0.830 nan 8.280 nan 0.000 0.484 81 E N -0.930 119.305 120.200 0.057 0.000 2.065 81 E HA -0.237 4.112 4.350 -0.001 0.000 0.201 81 E C 2.008 178.741 176.600 0.222 0.000 1.016 81 E CA 2.250 58.815 56.400 0.275 0.000 0.818 81 E CB -0.146 29.802 29.700 0.412 0.000 0.749 81 E HN 0.624 nan 8.360 nan 0.000 0.453 82 T N 1.578 116.256 114.554 0.208 0.000 2.788 82 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 82 T C 1.806 176.575 174.700 0.114 0.000 1.044 82 T CA 1.113 63.337 62.100 0.207 0.000 1.139 82 T CB -0.325 68.620 68.868 0.127 0.000 0.867 82 T HN 0.152 nan 8.240 nan 0.000 0.454 83 L N 0.324 121.467 121.223 -0.134 0.000 2.189 83 L HA -0.090 4.250 4.340 -0.001 0.000 0.214 83 L C 1.212 177.740 176.870 -0.570 0.000 1.097 83 L CA 1.671 56.265 54.840 -0.411 0.000 0.764 83 L CB -0.568 41.065 42.059 -0.710 0.000 0.900 83 L HN 0.312 nan 8.230 nan 0.000 0.436 84 Y N -1.248 119.022 120.300 -0.051 0.000 2.507 84 Y HA 0.325 4.875 4.550 -0.001 0.000 0.254 84 Y C 0.937 176.802 175.900 -0.059 0.000 1.171 84 Y CA -0.613 57.454 58.100 -0.055 0.000 1.238 84 Y CB -0.147 38.274 38.460 -0.065 0.000 1.148 84 Y HN 0.248 nan 8.280 nan 0.000 0.525 85 Q N 0.594 120.407 119.800 0.021 0.000 2.199 85 Q HA 0.459 4.799 4.340 -0.001 0.000 0.232 85 Q C -0.512 175.114 176.000 -0.624 0.000 0.969 85 Q CA -0.704 55.008 55.803 -0.151 0.000 0.925 85 Q CB 1.621 30.380 28.738 0.035 0.000 1.198 85 Q HN 0.141 nan 8.270 nan 0.000 0.494 86 K N -0.124 119.845 120.400 -0.719 0.000 2.395 86 K HA 0.665 4.984 4.320 -0.001 0.000 0.247 86 K C -1.001 175.087 176.600 -0.853 0.000 0.973 86 K CA -0.743 55.075 56.287 -0.781 0.000 0.828 86 K CB 1.866 34.168 32.500 -0.330 0.000 1.272 86 K HN 0.633 nan 8.250 nan 0.000 0.439 87 A N 0.715 123.197 122.820 -0.563 0.000 2.296 87 A HA 0.092 4.411 4.320 -0.001 0.000 0.264 87 A C 0.439 177.971 177.584 -0.088 0.000 1.097 87 A CA -0.162 51.780 52.037 -0.158 0.000 0.811 87 A CB 0.045 19.062 19.000 0.029 0.000 1.072 87 A HN 0.841 nan 8.150 nan 0.000 0.495 88 D N 0.344 120.740 120.400 -0.005 0.000 2.158 88 D HA -0.185 4.454 4.640 -0.001 0.000 0.197 88 D C 1.058 177.356 176.300 -0.003 0.000 0.995 88 D CA 1.995 56.003 54.000 0.014 0.000 0.846 88 D CB -0.316 40.513 40.800 0.048 0.000 0.941 88 D HN 0.757 nan 8.370 nan 0.000 0.456 89 D N -0.923 119.472 120.400 -0.009 0.000 2.378 89 D HA 0.071 4.711 4.640 -0.001 0.000 0.227 89 D C 1.547 177.831 176.300 -0.026 0.000 1.012 89 D CA 0.948 54.942 54.000 -0.010 0.000 0.905 89 D CB -0.213 40.585 40.800 -0.003 0.000 0.895 89 D HN 0.266 nan 8.370 nan 0.000 0.532 90 G N -0.103 108.666 108.800 -0.051 0.000 2.176 90 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.232 90 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.232 90 G C 0.201 175.052 174.900 -0.082 0.000 0.986 90 G CA -0.208 44.853 45.100 -0.064 0.000 0.643 90 G HN 0.434 nan 8.290 nan 0.000 0.522 91 R N 1.190 121.641 120.500 -0.081 0.000 2.389 91 R HA 0.392 4.731 4.340 -0.001 0.000 0.295 91 R C -2.459 173.760 176.300 -0.135 0.000 1.075 91 R CA -1.575 54.481 56.100 -0.073 0.000 1.005 91 R CB 0.544 30.826 30.300 -0.030 0.000 0.987 91 R HN 0.119 nan 8.270 nan 0.000 0.452 92 P HA -0.074 nan 4.420 nan 0.000 0.266 92 P C 0.181 177.438 177.300 -0.070 0.000 1.195 92 P CA 0.138 63.154 63.100 -0.141 0.000 0.768 92 P CB 0.340 31.996 31.700 -0.073 0.000 0.838 93 F N 4.588 124.493 119.950 -0.075 0.000 2.154 93 F HA -0.131 4.395 4.527 -0.001 0.000 0.301 93 F C -0.354 175.389 175.800 -0.095 0.000 1.087 93 F CA 1.668 59.614 58.000 -0.090 0.000 1.274 93 F CB -2.553 36.383 39.000 -0.107 0.000 1.009 93 F HN 0.429 nan 8.300 nan 0.000 0.485 94 P HA -0.220 nan 4.420 nan 0.000 0.218 94 P C 1.626 178.933 177.300 0.012 0.000 1.149 94 P CA 1.507 64.607 63.100 -0.000 0.000 0.817 94 P CB -0.193 31.466 31.700 -0.068 0.000 0.785 95 Q N 0.117 119.926 119.800 0.015 0.000 2.079 95 Q HA -0.085 4.254 4.340 -0.001 0.000 0.200 95 Q C 2.088 178.105 176.000 0.028 0.000 0.974 95 Q CA 1.270 57.081 55.803 0.014 0.000 0.840 95 Q CB -0.345 28.394 28.738 0.003 0.000 0.898 95 Q HN -0.012 nan 8.270 nan 0.000 0.430 96 V N 1.095 121.042 119.914 0.055 0.000 2.287 96 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 96 V C 2.279 178.396 176.094 0.037 0.000 1.053 96 V CA 1.800 64.138 62.300 0.062 0.000 1.027 96 V CB -0.481 31.421 31.823 0.131 0.000 0.646 96 V HN 0.394 nan 8.190 nan 0.000 0.447 97 I N -0.443 120.146 120.570 0.031 0.000 2.179 97 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 97 I C 2.541 178.671 176.117 0.022 0.000 1.088 97 I CA 1.711 63.020 61.300 0.015 0.000 1.357 97 I CB -0.440 37.562 38.000 0.003 0.000 1.051 97 I HN 0.268 nan 8.210 nan 0.000 0.409 98 K N 0.710 121.123 120.400 0.022 0.000 2.057 98 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 98 K C 2.228 178.839 176.600 0.019 0.000 1.049 98 K CA 1.831 58.131 56.287 0.022 0.000 0.931 98 K CB -0.314 32.197 32.500 0.018 0.000 0.714 98 K HN 0.394 nan 8.250 nan 0.000 0.440 99 S N 1.311 117.022 115.700 0.018 0.000 2.442 99 S HA -0.118 4.352 4.470 -0.001 0.000 0.236 99 S C 1.473 176.082 174.600 0.015 0.000 1.007 99 S CA 1.043 59.252 58.200 0.016 0.000 0.965 99 S CB -0.117 63.092 63.200 0.015 0.000 0.773 99 S HN 0.222 nan 8.310 nan 0.000 0.504 100 K N 0.621 121.032 120.400 0.018 0.000 2.410 100 K HA 0.335 4.654 4.320 -0.001 0.000 0.200 100 K C 1.063 177.673 176.600 0.017 0.000 1.023 100 K CA 0.310 56.607 56.287 0.018 0.000 1.149 100 K CB 0.109 32.622 32.500 0.021 0.000 0.859 100 K HN 0.506 nan 8.250 nan 0.000 0.514 101 G N 0.960 109.770 108.800 0.017 0.000 2.143 101 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.249 101 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.249 101 G C 0.268 175.178 174.900 0.017 0.000 0.981 101 G CA -0.154 44.954 45.100 0.015 0.000 0.665 101 G HN 0.475 nan 8.290 nan 0.000 0.528 102 G N -1.080 107.735 108.800 0.025 0.000 2.412 102 G HA2 0.691 4.651 3.960 -0.001 0.000 0.318 102 G HA3 0.691 4.651 3.960 -0.001 0.000 0.318 102 G C -0.137 174.797 174.900 0.056 0.000 1.146 102 G CA -0.109 45.011 45.100 0.035 0.000 0.882 102 G HN 0.857 nan 8.290 nan 0.000 0.501 103 V N 0.923 120.890 119.914 0.088 0.000 2.567 103 V HA 0.289 4.409 4.120 -0.001 0.000 0.289 103 V C 0.288 176.538 176.094 0.260 0.000 1.049 103 V CA -0.615 61.779 62.300 0.157 0.000 0.969 103 V CB 1.603 33.521 31.823 0.159 0.000 0.995 103 V HN 0.483 nan 8.190 nan 0.000 0.471 104 V N 3.698 123.700 119.914 0.146 0.000 2.465 104 V HA 0.674 4.794 4.120 -0.001 0.000 0.279 104 V C 0.779 176.674 176.094 -0.332 0.000 1.045 104 V CA 0.034 62.321 62.300 -0.023 0.000 0.938 104 V CB 1.158 32.929 31.823 -0.086 0.000 0.986 104 V HN 1.014 nan 8.190 nan 0.000 0.467 105 G N 3.523 111.835 108.800 -0.813 0.000 2.473 105 G HA2 0.742 4.701 3.960 -0.001 0.000 0.321 105 G HA3 0.742 4.701 3.960 -0.001 0.000 0.321 105 G C -1.565 172.846 174.900 -0.816 0.000 1.200 105 G CA -0.553 43.492 45.100 -1.757 0.000 0.963 105 G HN 0.601 nan 8.290 nan 0.000 0.483 106 I N -0.166 120.005 120.570 -0.666 0.000 2.569 106 I HA 0.428 4.598 4.170 -0.001 0.000 0.290 106 I C -0.257 175.687 176.117 -0.289 0.000 1.088 106 I CA -1.195 59.810 61.300 -0.491 0.000 1.047 106 I CB 2.060 39.612 38.000 -0.746 0.000 1.237 106 I HN 0.393 nan 8.210 nan 0.000 0.421 107 K N 6.275 126.567 120.400 -0.179 0.000 2.339 107 K HA 0.332 4.651 4.320 -0.001 0.000 0.286 107 K C 0.316 176.901 176.600 -0.024 0.000 1.050 107 K CA 0.168 56.430 56.287 -0.041 0.000 0.956 107 K CB 0.909 33.439 32.500 0.049 0.000 0.990 107 K HN 0.641 nan 8.250 nan 0.000 0.475 108 V N 0.095 120.051 119.914 0.070 0.000 3.556 108 V HA 0.090 4.209 4.120 -0.001 0.000 0.287 108 V C 0.159 176.297 176.094 0.074 0.000 1.422 108 V CA 0.023 62.429 62.300 0.176 0.000 1.038 108 V CB -0.421 31.625 31.823 0.371 0.000 0.850 108 V HN 0.818 nan 8.190 nan 0.000 0.437 109 D N 0.799 121.082 120.400 -0.195 0.000 2.358 109 D HA 0.227 4.867 4.640 -0.001 0.000 0.244 109 D C 0.230 176.300 176.300 -0.383 0.000 1.163 109 D CA -0.319 53.253 54.000 -0.712 0.000 0.945 109 D CB 0.734 40.704 40.800 -1.383 0.000 1.152 109 D HN 0.234 nan 8.370 nan 0.000 0.451 110 K N 0.644 120.800 120.400 -0.406 0.000 2.861 110 K HA 0.424 4.743 4.320 -0.001 0.000 0.210 110 K C 0.170 176.657 176.600 -0.188 0.000 1.112 110 K CA -0.317 55.855 56.287 -0.192 0.000 1.076 110 K CB 0.538 32.974 32.500 -0.106 0.000 0.853 110 K HN 0.744 nan 8.250 nan 0.000 0.463 111 G N 0.767 109.412 108.800 -0.259 0.000 2.795 111 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.664 111 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.664 111 G C -0.214 174.573 174.900 -0.188 0.000 1.381 111 G CA -0.521 44.463 45.100 -0.193 0.000 0.853 111 G HN 0.211 nan 8.290 nan 0.000 0.545 112 V N -1.786 118.052 119.914 -0.125 0.000 2.904 112 V HA 0.874 4.994 4.120 -0.001 0.000 0.305 112 V C 1.003 177.067 176.094 -0.051 0.000 1.067 112 V CA 0.117 62.367 62.300 -0.084 0.000 1.044 112 V CB 1.180 32.968 31.823 -0.058 0.000 1.050 112 V HN 2.265 nan 8.190 nan 0.000 0.475 113 V N -0.601 119.296 119.914 -0.027 0.000 2.925 113 V HA 0.735 4.855 4.120 -0.001 0.000 0.311 113 V C -2.763 173.330 176.094 -0.001 0.000 1.104 113 V CA -2.203 60.090 62.300 -0.012 0.000 0.954 113 V CB 1.826 33.646 31.823 -0.004 0.000 1.022 113 V HN 0.891 nan 8.190 nan 0.000 0.427 114 P HA 0.316 nan 4.420 nan 0.000 0.271 114 P C -0.770 176.537 177.300 0.012 0.000 1.216 114 P CA -0.095 63.009 63.100 0.006 0.000 0.776 114 P CB 1.145 32.848 31.700 0.005 0.000 0.881 115 L N 2.643 123.875 121.223 0.015 0.000 2.255 115 L HA 0.383 4.723 4.340 -0.001 0.000 0.289 115 L C 1.059 177.939 176.870 0.016 0.000 1.046 115 L CA -0.830 54.020 54.840 0.018 0.000 0.816 115 L CB 0.863 42.934 42.059 0.020 0.000 1.197 115 L HN 0.430 nan 8.230 nan 0.000 0.427 116 A N 2.641 125.470 122.820 0.015 0.000 2.520 116 A HA 0.428 4.747 4.320 -0.001 0.000 0.235 116 A C 1.288 178.881 177.584 0.014 0.000 1.065 116 A CA 0.672 52.717 52.037 0.014 0.000 0.764 116 A CB 0.043 19.050 19.000 0.012 0.000 1.002 116 A HN 1.131 nan 8.150 nan 0.000 0.502 117 G N 0.783 109.591 108.800 0.014 0.000 2.143 117 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.249 117 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.249 117 G C 0.440 175.350 174.900 0.017 0.000 0.981 117 G CA 1.295 46.403 45.100 0.013 0.000 0.665 117 G HN 2.318 nan 8.290 nan 0.000 0.528 118 T N -2.799 111.768 114.554 0.021 0.000 2.926 118 T HA 0.613 4.962 4.350 -0.001 0.000 0.289 118 T C -0.133 174.589 174.700 0.036 0.000 1.054 118 T CA -0.251 61.866 62.100 0.029 0.000 1.015 118 T CB 1.960 70.844 68.868 0.028 0.000 1.167 118 T HN 0.269 nan 8.240 nan 0.000 0.526 119 N N 0.312 119.042 118.700 0.050 0.000 2.968 119 N HA 0.383 5.123 4.740 -0.001 0.000 0.271 119 N C 1.228 176.758 175.510 0.033 0.000 1.174 119 N CA 0.759 53.840 53.050 0.052 0.000 1.096 119 N CB -0.906 37.631 38.487 0.082 0.000 1.403 119 N HN 1.224 nan 8.380 nan 0.000 0.522 120 G N 1.265 110.080 108.800 0.025 0.000 2.225 120 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.267 120 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.267 120 G C -0.132 174.777 174.900 0.015 0.000 1.024 120 G CA 0.223 45.333 45.100 0.017 0.000 0.784 120 G HN 0.593 nan 8.290 nan 0.000 0.507 121 E N -0.024 120.187 120.200 0.018 0.000 2.283 121 E HA 0.635 4.984 4.350 -0.001 0.000 0.267 121 E C 0.696 177.304 176.600 0.013 0.000 1.045 121 E CA 0.158 56.567 56.400 0.015 0.000 0.884 121 E CB 1.093 30.805 29.700 0.020 0.000 1.106 121 E HN 0.449 nan 8.360 nan 0.000 0.408 122 T N -1.886 112.675 114.554 0.011 0.000 2.865 122 T HA 0.556 4.906 4.350 -0.001 0.000 0.294 122 T C -0.231 174.481 174.700 0.019 0.000 1.119 122 T CA -0.776 61.330 62.100 0.010 0.000 1.007 122 T CB 1.995 70.863 68.868 -0.000 0.000 1.225 122 T HN 0.383 nan 8.240 nan 0.000 0.515 123 T N -0.583 113.986 114.554 0.025 0.000 2.742 123 T HA 0.727 5.077 4.350 -0.001 0.000 0.282 123 T C -1.101 173.625 174.700 0.042 0.000 1.025 123 T CA -0.436 61.694 62.100 0.051 0.000 1.020 123 T CB 1.675 70.582 68.868 0.064 0.000 1.317 123 T HN 0.868 nan 8.240 nan 0.000 0.538 124 T N 1.879 116.492 114.554 0.097 0.000 2.876 124 T HA 0.567 4.917 4.350 -0.001 0.000 0.289 124 T C -0.784 173.964 174.700 0.080 0.000 1.014 124 T CA -0.731 61.369 62.100 -0.001 0.000 0.986 124 T CB 1.615 70.411 68.868 -0.121 0.000 1.021 124 T HN 0.726 nan 8.240 nan 0.000 0.458 125 Q N 0.660 120.407 119.800 -0.089 0.000 2.252 125 Q HA 0.788 5.128 4.340 -0.001 0.000 0.256 125 Q C 0.511 176.423 176.000 -0.147 0.000 1.020 125 Q CA -1.011 54.799 55.803 0.012 0.000 0.913 125 Q CB 1.457 30.197 28.738 0.004 0.000 1.286 125 Q HN 0.865 nan 8.270 nan 0.000 0.480 126 G N -0.389 108.479 108.800 0.112 0.000 2.559 126 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.202 126 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.202 126 G C 0.377 175.523 174.900 0.410 0.000 0.992 126 G CA -0.011 45.168 45.100 0.131 0.000 0.764 126 G HN 0.485 nan 8.290 nan 0.000 0.525 127 L N 0.716 122.190 121.223 0.417 0.000 2.240 127 L HA 0.177 4.517 4.340 -0.001 0.000 0.211 127 L C 0.522 177.493 176.870 0.167 0.000 1.106 127 L CA 0.324 55.331 54.840 0.279 0.000 0.793 127 L CB -0.274 41.893 42.059 0.179 0.000 0.927 127 L HN 0.058 nan 8.230 nan 0.000 0.446 128 D N 1.221 121.701 120.400 0.134 0.000 2.434 128 D HA 0.193 4.832 4.640 -0.001 0.000 0.252 128 D C 1.246 177.589 176.300 0.072 0.000 1.185 128 D CA 1.130 55.181 54.000 0.084 0.000 0.886 128 D CB 0.781 41.618 40.800 0.062 0.000 1.148 128 D HN 0.280 nan 8.370 nan 0.000 0.483 129 G N 2.107 110.939 108.800 0.053 0.000 2.187 129 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.261 129 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.261 129 G C 1.000 175.929 174.900 0.048 0.000 1.000 129 G CA 0.589 45.711 45.100 0.036 0.000 0.718 129 G HN 0.515 nan 8.290 nan 0.000 0.519 130 L N 0.946 122.223 121.223 0.089 0.000 2.083 130 L HA 0.133 4.473 4.340 -0.001 0.000 0.209 130 L C 2.706 179.630 176.870 0.089 0.000 1.083 130 L CA 2.986 57.902 54.840 0.128 0.000 0.752 130 L CB -0.703 41.473 42.059 0.196 0.000 0.899 130 L HN 0.382 nan 8.230 nan 0.000 0.433 131 S N -0.725 115.009 115.700 0.058 0.000 2.356 131 S HA -0.209 4.261 4.470 -0.001 0.000 0.223 131 S C 1.865 176.476 174.600 0.018 0.000 1.032 131 S CA 1.530 59.753 58.200 0.038 0.000 1.005 131 S CB -0.227 62.988 63.200 0.026 0.000 0.867 131 S HN 0.588 nan 8.310 nan 0.000 0.449 132 E N 0.970 121.171 120.200 0.002 0.000 2.110 132 E HA -0.046 4.304 4.350 -0.001 0.000 0.193 132 E C 2.347 178.903 176.600 -0.073 0.000 0.988 132 E CA 1.064 57.448 56.400 -0.027 0.000 0.804 132 E CB -0.187 29.495 29.700 -0.030 0.000 0.745 132 E HN 0.488 nan 8.360 nan 0.000 0.458 133 R N -0.417 120.030 120.500 -0.088 0.000 2.075 133 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 133 R C 2.369 178.523 176.300 -0.244 0.000 1.126 133 R CA 1.346 57.294 56.100 -0.254 0.000 0.963 133 R CB -0.592 29.618 30.300 -0.150 0.000 0.858 133 R HN 0.250 nan 8.270 nan 0.000 0.435 134 C N 0.141 119.456 119.300 0.026 0.000 2.446 134 C HA -0.038 4.421 4.460 -0.001 0.000 0.277 134 C C 2.948 177.990 174.990 0.086 0.000 1.275 134 C CA 0.761 59.867 59.018 0.146 0.000 1.727 134 C CB -0.903 26.916 27.740 0.132 0.000 2.010 134 C HN 0.599 nan 8.230 nan 0.000 0.486 135 A N -0.084 122.752 122.820 0.027 0.000 1.908 135 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 135 A C 2.057 179.651 177.584 0.016 0.000 1.181 135 A CA 2.256 54.306 52.037 0.022 0.000 0.627 135 A CB -0.644 18.359 19.000 0.005 0.000 0.818 135 A HN 0.611 nan 8.150 nan 0.000 0.445 136 Q N -1.398 118.378 119.800 -0.039 0.000 2.083 136 Q HA -0.137 4.202 4.340 -0.001 0.000 0.198 136 Q C 1.745 177.782 176.000 0.061 0.000 0.969 136 Q CA 1.826 57.606 55.803 -0.038 0.000 0.838 136 Q CB -0.525 28.127 28.738 -0.144 0.000 0.900 136 Q HN 0.669 nan 8.270 nan 0.000 0.436 137 Y N 0.408 120.749 120.300 0.068 0.000 2.181 137 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 137 Y C 2.201 178.099 175.900 -0.003 0.000 1.146 137 Y CA 1.494 59.611 58.100 0.028 0.000 1.164 137 Y CB -0.633 37.835 38.460 0.013 0.000 0.982 137 Y HN 0.130 nan 8.280 nan 0.000 0.515 138 K N 1.100 121.604 120.400 0.174 0.000 2.026 138 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 138 K C 2.140 178.783 176.600 0.071 0.000 1.048 138 K CA 1.866 58.212 56.287 0.097 0.000 0.929 138 K CB -0.313 32.234 32.500 0.078 0.000 0.713 138 K HN 0.198 nan 8.250 nan 0.000 0.439 139 K N -0.019 120.423 120.400 0.071 0.000 2.152 139 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 139 K C 0.343 176.981 176.600 0.062 0.000 1.048 139 K CA 1.854 58.175 56.287 0.056 0.000 0.933 139 K CB -0.054 32.476 32.500 0.050 0.000 0.721 139 K HN 0.169 nan 8.250 nan 0.000 0.447 140 D N -0.893 119.560 120.400 0.088 0.000 2.325 140 D HA 0.103 4.743 4.640 -0.001 0.000 0.234 140 D C 0.781 177.072 176.300 -0.015 0.000 1.122 140 D CA 0.832 54.873 54.000 0.067 0.000 0.850 140 D CB 0.852 41.744 40.800 0.154 0.000 0.921 140 D HN 0.544 nan 8.370 nan 0.000 0.513 141 G N 0.003 108.801 108.800 -0.002 0.000 2.231 141 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.206 141 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.206 141 G C 0.506 175.382 174.900 -0.041 0.000 0.996 141 G CA -0.059 45.025 45.100 -0.028 0.000 0.645 141 G HN 0.563 nan 8.290 nan 0.000 0.498 142 A N 0.210 122.999 122.820 -0.051 0.000 2.327 142 A HA 0.668 4.987 4.320 -0.001 0.000 0.283 142 A C 0.624 178.202 177.584 -0.010 0.000 1.127 142 A CA 0.450 52.431 52.037 -0.093 0.000 0.810 142 A CB 0.601 19.489 19.000 -0.186 0.000 1.066 142 A HN 0.105 nan 8.150 nan 0.000 0.492 143 D N 0.102 120.517 120.400 0.025 0.000 2.498 143 D HA 0.208 4.847 4.640 -0.001 0.000 0.223 143 D C -0.402 176.029 176.300 0.218 0.000 1.125 143 D CA 0.780 54.853 54.000 0.121 0.000 0.835 143 D CB 0.437 41.325 40.800 0.147 0.000 1.086 143 D HN 0.540 nan 8.370 nan 0.000 0.510 144 F N 0.158 120.112 119.950 0.006 0.000 2.643 144 F HA 0.802 5.329 4.527 -0.001 0.000 0.314 144 F C -1.383 174.438 175.800 0.035 0.000 1.096 144 F CA -1.496 56.513 58.000 0.016 0.000 0.953 144 F CB 1.241 40.242 39.000 0.001 0.000 1.345 144 F HN -0.190 nan 8.300 nan 0.000 0.468 145 A N 1.852 124.806 122.820 0.223 0.000 2.435 145 A HA 0.821 5.140 4.320 -0.001 0.000 0.296 145 A C -1.571 176.213 177.584 0.334 0.000 1.147 145 A CA -0.901 51.232 52.037 0.160 0.000 0.775 145 A CB 2.004 21.178 19.000 0.291 0.000 1.340 145 A HN 0.800 nan 8.150 nan 0.000 0.427 146 K N 0.986 121.531 120.400 0.243 0.000 2.443 146 K HA 0.403 4.723 4.320 -0.001 0.000 0.252 146 K C -2.269 174.399 176.600 0.114 0.000 0.933 146 K CA -0.377 56.036 56.287 0.211 0.000 0.792 146 K CB 1.723 34.292 32.500 0.116 0.000 1.185 146 K HN 0.806 nan 8.250 nan 0.000 0.425 147 W N 6.366 127.499 121.300 -0.279 0.000 3.036 147 W HA 0.360 5.019 4.660 -0.002 0.000 0.337 147 W C -1.536 174.799 176.519 -0.307 0.000 1.055 147 W CA -0.563 56.461 57.345 -0.535 0.000 1.248 147 W CB 1.144 29.687 29.460 -1.529 0.000 1.335 147 W HN 0.720 nan 8.180 nan 0.000 0.446 148 R N 5.268 125.642 120.500 -0.209 0.000 2.295 148 R HA 0.633 4.972 4.340 -0.001 0.000 0.324 148 R C -1.188 175.064 176.300 -0.079 0.000 0.968 148 R CA 0.010 56.064 56.100 -0.076 0.000 0.837 148 R CB 0.898 31.148 30.300 -0.084 0.000 1.133 148 R HN 0.427 nan 8.270 nan 0.000 0.450 149 C N 3.880 123.216 119.300 0.060 0.000 2.391 149 C HA 0.647 5.107 4.460 -0.001 0.000 0.339 149 C C -0.532 174.471 174.990 0.022 0.000 1.205 149 C CA -0.538 58.519 59.018 0.065 0.000 1.937 149 C CB 1.553 29.368 27.740 0.125 0.000 2.341 149 C HN 0.576 nan 8.230 nan 0.000 0.516 150 V N 4.156 124.076 119.914 0.009 0.000 2.588 150 V HA 0.606 4.726 4.120 -0.001 0.000 0.304 150 V C -0.470 175.626 176.094 0.003 0.000 1.042 150 V CA -0.346 61.955 62.300 0.002 0.000 0.877 150 V CB 1.506 33.324 31.823 -0.009 0.000 0.996 150 V HN 0.695 nan 8.190 nan 0.000 0.425 151 L N 3.694 124.917 121.223 -0.000 0.000 2.354 151 L HA 0.718 5.058 4.340 -0.001 0.000 0.264 151 L C -0.550 176.312 176.870 -0.013 0.000 1.008 151 L CA -0.723 54.114 54.840 -0.005 0.000 0.819 151 L CB 2.483 44.538 42.059 -0.008 0.000 1.339 151 L HN 0.597 nan 8.230 nan 0.000 0.420 152 K N 1.964 122.354 120.400 -0.017 0.000 2.371 152 K HA 0.609 4.928 4.320 -0.001 0.000 0.251 152 K C -1.331 175.239 176.600 -0.050 0.000 0.934 152 K CA -0.571 55.700 56.287 -0.026 0.000 0.798 152 K CB 1.912 34.406 32.500 -0.010 0.000 1.204 152 K HN 0.511 nan 8.250 nan 0.000 0.427 153 I N 3.488 123.999 120.570 -0.098 0.000 2.352 153 I HA 0.381 4.550 4.170 -0.001 0.000 0.290 153 I C 0.569 176.631 176.117 -0.091 0.000 1.036 153 I CA -0.071 61.130 61.300 -0.166 0.000 1.336 153 I CB 1.325 39.042 38.000 -0.473 0.000 1.407 153 I HN 0.844 nan 8.210 nan 0.000 0.497 154 G N 4.213 112.974 108.800 -0.064 0.000 2.782 154 G HA2 0.244 4.204 3.960 -0.001 0.000 0.304 154 G HA3 0.244 4.204 3.960 -0.001 0.000 0.304 154 G C 0.312 175.162 174.900 -0.083 0.000 1.315 154 G CA -0.311 44.757 45.100 -0.054 0.000 0.791 154 G HN 0.624 nan 8.290 nan 0.000 0.519 155 E N -0.872 119.223 120.200 -0.176 0.000 2.077 155 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 155 E C 0.625 177.095 176.600 -0.217 0.000 0.989 155 E CA 1.460 57.691 56.400 -0.282 0.000 0.800 155 E CB -0.160 29.223 29.700 -0.528 0.000 0.746 155 E HN 0.417 nan 8.360 nan 0.000 0.452 156 H N 0.481 119.556 119.070 0.009 0.000 2.662 156 H HA 0.272 4.827 4.556 -0.001 0.000 0.268 156 H C -0.060 175.273 175.328 0.008 0.000 1.152 156 H CA 0.573 56.627 56.048 0.010 0.000 1.072 156 H CB 0.645 30.413 29.762 0.010 0.000 1.660 156 H HN 0.225 nan 8.280 nan 0.000 0.584 157 T N -1.882 112.713 114.554 0.069 0.000 2.906 157 T HA 0.501 4.850 4.350 -0.001 0.000 0.295 157 T C -3.204 171.501 174.700 0.009 0.000 1.061 157 T CA -2.440 59.684 62.100 0.039 0.000 1.000 157 T CB 3.084 71.965 68.868 0.021 0.000 1.103 157 T HN -0.245 nan 8.240 nan 0.000 0.486 158 P HA 0.265 nan 4.420 nan 0.000 0.276 158 P C 0.059 177.377 177.300 0.030 0.000 1.235 158 P CA -0.293 62.815 63.100 0.013 0.000 0.772 158 P CB 0.554 32.254 31.700 -0.001 0.000 0.871 159 S N 2.197 117.918 115.700 0.034 0.000 2.614 159 S HA 0.423 4.892 4.470 -0.001 0.000 0.265 159 S C 1.516 176.131 174.600 0.025 0.000 1.303 159 S CA -0.024 58.198 58.200 0.037 0.000 1.000 159 S CB 0.670 63.892 63.200 0.037 0.000 0.935 159 S HN 0.430 nan 8.310 nan 0.000 0.551 160 A N 0.921 123.755 122.820 0.023 0.000 1.917 160 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 160 A C 2.059 179.651 177.584 0.013 0.000 1.182 160 A CA 1.805 53.852 52.037 0.016 0.000 0.633 160 A CB -1.141 17.869 19.000 0.016 0.000 0.819 160 A HN 0.989 nan 8.150 nan 0.000 0.448 161 L N -0.256 120.976 121.223 0.015 0.000 2.017 161 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 161 L C 2.658 179.537 176.870 0.015 0.000 1.073 161 L CA 2.392 57.241 54.840 0.015 0.000 0.745 161 L CB -0.951 41.117 42.059 0.016 0.000 0.894 161 L HN 0.339 nan 8.230 nan 0.000 0.432 162 A N -0.197 122.633 122.820 0.017 0.000 1.908 162 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 162 A C 2.292 179.882 177.584 0.010 0.000 1.181 162 A CA 2.236 54.283 52.037 0.016 0.000 0.627 162 A CB -0.931 18.079 19.000 0.017 0.000 0.818 162 A HN 0.546 nan 8.150 nan 0.000 0.445 163 I N -1.017 119.556 120.570 0.005 0.000 2.142 163 I HA -0.267 3.902 4.170 -0.001 0.000 0.240 163 I C 2.776 178.889 176.117 -0.007 0.000 1.078 163 I CA 1.656 62.953 61.300 -0.004 0.000 1.343 163 I CB -0.332 37.664 38.000 -0.007 0.000 1.046 163 I HN 0.395 nan 8.210 nan 0.000 0.405 164 M N 0.907 120.507 119.600 -0.000 0.000 2.080 164 M HA -0.247 4.233 4.480 -0.001 0.000 0.260 164 M C 2.224 178.525 176.300 0.002 0.000 1.068 164 M CA 2.132 57.432 55.300 0.001 0.000 1.109 164 M CB -0.759 31.846 32.600 0.008 0.000 1.342 164 M HN 0.165 nan 8.290 nan 0.000 0.405 165 E N 0.802 121.008 120.200 0.010 0.000 2.051 165 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 165 E C 1.654 178.262 176.600 0.014 0.000 0.991 165 E CA 1.945 58.355 56.400 0.016 0.000 0.799 165 E CB -0.561 29.154 29.700 0.026 0.000 0.748 165 E HN 0.575 nan 8.360 nan 0.000 0.449 166 N N 0.069 118.778 118.700 0.015 0.000 2.188 166 N HA -0.123 4.617 4.740 -0.001 0.000 0.184 166 N C 1.673 177.170 175.510 -0.023 0.000 1.018 166 N CA 1.355 54.420 53.050 0.024 0.000 0.858 166 N CB -0.243 38.261 38.487 0.028 0.000 0.989 166 N HN 0.315 nan 8.380 nan 0.000 0.426 167 A N 1.336 124.129 122.820 -0.045 0.000 1.902 167 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 167 A C 2.123 179.629 177.584 -0.130 0.000 1.181 167 A CA 1.578 53.561 52.037 -0.091 0.000 0.623 167 A CB -0.720 18.235 19.000 -0.075 0.000 0.818 167 A HN 0.301 nan 8.150 nan 0.000 0.443 168 N N -0.423 118.223 118.700 -0.091 0.000 2.106 168 N HA -0.125 4.615 4.740 -0.001 0.000 0.188 168 N C 1.549 176.925 175.510 -0.223 0.000 1.029 168 N CA 1.543 54.518 53.050 -0.124 0.000 0.848 168 N CB -0.300 38.182 38.487 -0.009 0.000 1.007 168 N HN 0.142 nan 8.380 nan 0.000 0.423 169 V N 0.347 120.180 119.914 -0.134 0.000 2.427 169 V HA -0.098 4.022 4.120 -0.001 0.000 0.248 169 V C 2.017 177.883 176.094 -0.381 0.000 1.051 169 V CA 1.256 63.456 62.300 -0.167 0.000 1.048 169 V CB -0.344 31.499 31.823 0.034 0.000 0.666 169 V HN 0.350 nan 8.190 nan 0.000 0.456 170 L N -0.080 120.952 121.223 -0.318 0.000 2.083 170 L HA -0.109 4.231 4.340 -0.001 0.000 0.209 170 L C 2.718 179.406 176.870 -0.304 0.000 1.083 170 L CA 1.588 56.222 54.840 -0.343 0.000 0.752 170 L CB -0.740 41.206 42.059 -0.188 0.000 0.899 170 L HN 0.416 nan 8.230 nan 0.000 0.433 171 A N -0.401 122.182 122.820 -0.395 0.000 1.898 171 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 171 A C 2.376 179.653 177.584 -0.513 0.000 1.181 171 A CA 1.155 52.891 52.037 -0.501 0.000 0.620 171 A CB -0.346 18.176 19.000 -0.798 0.000 0.819 171 A HN 0.220 nan 8.150 nan 0.000 0.442 172 R N -1.352 118.833 120.500 -0.526 0.000 2.081 172 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 172 R C 2.107 178.253 176.300 -0.256 0.000 1.131 172 R CA 1.792 57.714 56.100 -0.296 0.000 0.960 172 R CB -1.165 29.015 30.300 -0.200 0.000 0.856 172 R HN 0.790 nan 8.270 nan 0.000 0.436 173 Y N 1.083 121.061 120.300 -0.537 0.000 2.128 173 Y HA -0.179 4.370 4.550 -0.001 0.000 0.284 173 Y C 2.158 177.881 175.900 -0.296 0.000 1.154 173 Y CA 1.449 59.207 58.100 -0.570 0.000 1.149 173 Y CB -0.549 37.188 38.460 -1.206 0.000 0.976 173 Y HN 0.036 nan 8.280 nan 0.000 0.505 174 A N -0.428 121.977 122.820 -0.691 0.000 1.902 174 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 174 A C 2.532 179.919 177.584 -0.328 0.000 1.181 174 A CA 1.877 53.539 52.037 -0.625 0.000 0.623 174 A CB -1.447 17.338 19.000 -0.358 0.000 0.818 174 A HN 0.563 nan 8.150 nan 0.000 0.443 175 S N -0.348 115.224 115.700 -0.214 0.000 2.356 175 S HA -0.123 4.347 4.470 -0.001 0.000 0.223 175 S C 1.913 176.467 174.600 -0.076 0.000 1.032 175 S CA 1.480 59.630 58.200 -0.085 0.000 1.005 175 S CB -0.508 62.684 63.200 -0.013 0.000 0.867 175 S HN 0.487 nan 8.310 nan 0.000 0.449 176 I N 0.882 121.392 120.570 -0.099 0.000 2.226 176 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 176 I C 2.564 178.648 176.117 -0.055 0.000 1.100 176 I CA 0.861 62.131 61.300 -0.050 0.000 1.374 176 I CB -0.548 37.441 38.000 -0.019 0.000 1.057 176 I HN 0.420 nan 8.210 nan 0.000 0.413 177 C N 0.417 119.635 119.300 -0.137 0.000 2.413 177 C HA -0.182 4.277 4.460 -0.001 0.000 0.276 177 C C 2.836 177.797 174.990 -0.049 0.000 1.236 177 C CA 0.906 59.862 59.018 -0.104 0.000 1.735 177 C CB -1.104 26.487 27.740 -0.247 0.000 2.031 177 C HN 0.520 nan 8.230 nan 0.000 0.474 178 Q N -0.193 119.571 119.800 -0.060 0.000 2.224 178 Q HA -0.178 4.161 4.340 -0.001 0.000 0.203 178 Q C 2.206 178.211 176.000 0.008 0.000 0.970 178 Q CA 0.941 56.743 55.803 -0.001 0.000 0.865 178 Q CB -0.252 28.501 28.738 0.025 0.000 0.922 178 Q HN 0.672 nan 8.270 nan 0.000 0.445 179 Q N 0.189 119.989 119.800 0.000 0.000 2.364 179 Q HA -0.021 4.319 4.340 -0.001 0.000 0.207 179 Q C 0.779 176.786 176.000 0.012 0.000 0.970 179 Q CA 0.775 56.582 55.803 0.007 0.000 0.888 179 Q CB 0.146 28.888 28.738 0.008 0.000 0.951 179 Q HN 0.420 nan 8.270 nan 0.000 0.469 180 N N -0.824 117.887 118.700 0.018 0.000 2.234 180 N HA 0.110 4.850 4.740 -0.001 0.000 0.227 180 N C 0.399 175.931 175.510 0.038 0.000 1.151 180 N CA 0.620 53.687 53.050 0.029 0.000 0.865 180 N CB 1.450 39.960 38.487 0.039 0.000 1.066 180 N HN 0.255 nan 8.380 nan 0.000 0.515 181 G N 1.449 110.270 108.800 0.035 0.000 2.143 181 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.248 181 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.248 181 G C -0.016 174.921 174.900 0.062 0.000 0.991 181 G CA -0.079 45.048 45.100 0.046 0.000 0.689 181 G HN 0.332 nan 8.290 nan 0.000 0.522 182 I N 0.763 121.368 120.570 0.059 0.000 2.354 182 I HA 0.344 4.514 4.170 -0.001 0.000 0.292 182 I C 0.638 176.796 176.117 0.067 0.000 0.989 182 I CA -1.124 60.222 61.300 0.076 0.000 1.188 182 I CB 1.925 39.973 38.000 0.079 0.000 1.342 182 I HN -0.147 nan 8.210 nan 0.000 0.457 183 V N 9.168 129.150 119.914 0.114 0.000 2.439 183 V HA 0.149 4.268 4.120 -0.001 0.000 0.271 183 V C -1.870 174.283 176.094 0.098 0.000 1.040 183 V CA -1.141 61.214 62.300 0.090 0.000 1.002 183 V CB 0.575 32.451 31.823 0.088 0.000 1.000 183 V HN 0.568 nan 8.190 nan 0.000 0.477 184 P HA 0.372 nan 4.420 nan 0.000 0.292 184 P C -0.660 176.698 177.300 0.097 0.000 1.287 184 P CA -0.344 62.729 63.100 -0.045 0.000 0.800 184 P CB 1.375 32.786 31.700 -0.481 0.000 0.945 185 I N 3.668 124.406 120.570 0.279 0.000 2.297 185 I HA 0.150 4.320 4.170 -0.001 0.000 0.291 185 I C 0.331 176.605 176.117 0.262 0.000 1.033 185 I CA -0.987 60.429 61.300 0.193 0.000 1.253 185 I CB 1.489 39.604 38.000 0.191 0.000 1.396 185 I HN 0.021 nan 8.210 nan 0.000 0.476 186 V N 6.673 126.670 119.914 0.138 0.000 2.405 186 V HA 0.098 4.218 4.120 -0.001 0.000 0.264 186 V C 0.430 176.549 176.094 0.041 0.000 1.048 186 V CA -0.216 62.147 62.300 0.105 0.000 0.966 186 V CB 0.753 32.551 31.823 -0.042 0.000 1.015 186 V HN 0.729 nan 8.190 nan 0.000 0.477 187 E N 8.438 128.681 120.200 0.071 0.000 2.255 187 E HA 0.362 4.712 4.350 -0.001 0.000 0.245 187 E C -2.609 174.016 176.600 0.042 0.000 0.909 187 E CA -1.911 54.517 56.400 0.047 0.000 0.747 187 E CB 1.846 31.585 29.700 0.066 0.000 1.215 187 E HN 0.467 nan 8.360 nan 0.000 0.424 188 P HA 0.189 nan 4.420 nan 0.000 0.212 188 P C -0.840 176.465 177.300 0.008 0.000 1.860 188 P CA -0.360 62.741 63.100 0.002 0.000 1.135 188 P CB 0.225 31.904 31.700 -0.035 0.000 1.801 189 E N 3.276 123.487 120.200 0.019 0.000 2.299 189 E HA 0.184 4.533 4.350 -0.001 0.000 0.272 189 E C -0.629 175.978 176.600 0.011 0.000 1.043 189 E CA -0.442 55.972 56.400 0.023 0.000 0.895 189 E CB 0.373 30.090 29.700 0.029 0.000 1.011 189 E HN 0.355 nan 8.360 nan 0.000 0.432 190 I N 6.436 127.012 120.570 0.009 0.000 2.312 190 I HA 0.147 4.316 4.170 -0.001 0.000 0.290 190 I C 0.158 176.271 176.117 -0.007 0.000 1.008 190 I CA -0.638 60.658 61.300 -0.007 0.000 1.226 190 I CB 0.800 38.791 38.000 -0.016 0.000 1.371 190 I HN 0.484 nan 8.210 nan 0.000 0.468 191 L N 8.549 129.764 121.223 -0.013 0.000 2.483 191 L HA 0.103 4.443 4.340 -0.001 0.000 0.276 191 L C -1.074 175.776 176.870 -0.034 0.000 1.213 191 L CA -0.923 53.906 54.840 -0.019 0.000 0.843 191 L CB 0.207 42.260 42.059 -0.010 0.000 1.107 191 L HN 0.473 nan 8.230 nan 0.000 0.487 192 P HA 0.035 nan 4.420 nan 0.000 0.255 192 P C -0.405 176.756 177.300 -0.232 0.000 1.248 192 P CA -0.090 62.867 63.100 -0.240 0.000 0.807 192 P CB 0.076 31.421 31.700 -0.592 0.000 1.150 193 D N 0.893 121.243 120.400 -0.083 0.000 2.458 193 D HA 0.391 5.031 4.640 -0.001 0.000 0.243 193 D C 1.258 177.632 176.300 0.123 0.000 1.146 193 D CA 1.592 55.604 54.000 0.019 0.000 0.877 193 D CB 0.044 40.868 40.800 0.040 0.000 1.176 193 D HN 0.236 nan 8.370 nan 0.000 0.461 194 G N 1.803 110.650 108.800 0.077 0.000 2.371 194 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.663 194 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.663 194 G C -0.519 174.353 174.900 -0.047 0.000 1.311 194 G CA -0.253 44.904 45.100 0.096 0.000 0.985 194 G HN 0.546 nan 8.290 nan 0.000 0.566 195 D N -0.699 119.691 120.400 -0.017 0.000 2.402 195 D HA 0.046 4.686 4.640 -0.001 0.000 0.216 195 D C 0.877 177.120 176.300 -0.095 0.000 1.128 195 D CA 0.156 54.112 54.000 -0.074 0.000 0.833 195 D CB -0.571 40.222 40.800 -0.012 0.000 0.971 195 D HN 0.827 nan 8.370 nan 0.000 0.503 196 H N 0.621 119.700 119.070 0.015 0.000 2.836 196 H HA 0.205 4.760 4.556 -0.001 0.000 0.368 196 H C -0.035 175.313 175.328 0.034 0.000 1.164 196 H CA -0.008 56.049 56.048 0.015 0.000 1.425 196 H CB 0.483 30.246 29.762 0.002 0.000 1.414 196 H HN 0.041 nan 8.280 nan 0.000 0.614 197 D N 0.956 121.426 120.400 0.117 0.000 2.506 197 D HA 0.010 4.649 4.640 -0.001 0.000 0.272 197 D C 1.405 177.722 176.300 0.028 0.000 1.214 197 D CA -0.889 53.173 54.000 0.104 0.000 1.067 197 D CB 0.740 41.654 40.800 0.189 0.000 1.117 197 D HN 0.439 nan 8.370 nan 0.000 0.578 198 L N -0.194 120.896 121.223 -0.221 0.000 2.046 198 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 198 L C 2.037 178.852 176.870 -0.091 0.000 1.077 198 L CA 1.880 56.496 54.840 -0.374 0.000 0.747 198 L CB -0.632 40.852 42.059 -0.958 0.000 0.896 198 L HN 0.384 nan 8.230 nan 0.000 0.432 199 K N -0.841 119.544 120.400 -0.025 0.000 2.063 199 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 199 K C 2.309 178.953 176.600 0.075 0.000 1.048 199 K CA 1.744 58.048 56.287 0.029 0.000 0.928 199 K CB -0.238 32.270 32.500 0.013 0.000 0.713 199 K HN 0.286 nan 8.250 nan 0.000 0.442 200 R N 0.742 121.289 120.500 0.079 0.000 2.075 200 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 200 R C 2.500 178.857 176.300 0.096 0.000 1.126 200 R CA 1.521 57.673 56.100 0.088 0.000 0.963 200 R CB -0.559 29.792 30.300 0.085 0.000 0.858 200 R HN 0.306 nan 8.270 nan 0.000 0.435 201 C N 0.550 119.913 119.300 0.105 0.000 2.429 201 C HA -0.085 4.374 4.460 -0.001 0.000 0.277 201 C C 2.727 177.755 174.990 0.064 0.000 1.262 201 C CA 1.294 60.346 59.018 0.057 0.000 1.733 201 C CB -0.834 26.969 27.740 0.104 0.000 2.010 201 C HN 0.642 nan 8.230 nan 0.000 0.483 202 Q N -1.489 118.364 119.800 0.087 0.000 2.084 202 Q HA -0.243 4.097 4.340 -0.001 0.000 0.202 202 Q C 2.063 178.136 176.000 0.121 0.000 0.978 202 Q CA 2.154 58.017 55.803 0.101 0.000 0.844 202 Q CB -0.460 28.355 28.738 0.128 0.000 0.898 202 Q HN 0.874 nan 8.270 nan 0.000 0.426 203 Y N 0.204 120.517 120.300 0.022 0.000 2.114 203 Y HA -0.245 4.304 4.550 -0.001 0.000 0.284 203 Y C 2.048 177.952 175.900 0.007 0.000 1.143 203 Y CA 1.732 59.844 58.100 0.019 0.000 1.135 203 Y CB -0.341 38.127 38.460 0.013 0.000 0.980 203 Y HN -0.067 nan 8.280 nan 0.000 0.499 204 V N -0.585 119.390 119.914 0.101 0.000 2.343 204 V HA -0.327 3.793 4.120 -0.001 0.000 0.247 204 V C 2.245 178.307 176.094 -0.053 0.000 1.051 204 V CA 2.383 64.680 62.300 -0.006 0.000 1.036 204 V CB -1.179 30.645 31.823 0.002 0.000 0.654 204 V HN 0.478 nan 8.190 nan 0.000 0.451 205 T N -0.441 114.101 114.554 -0.020 0.000 2.746 205 T HA -0.211 4.139 4.350 -0.001 0.000 0.267 205 T C 1.825 176.507 174.700 -0.030 0.000 1.039 205 T CA 1.718 63.811 62.100 -0.012 0.000 1.142 205 T CB -0.228 68.652 68.868 0.020 0.000 0.866 205 T HN 0.592 nan 8.240 nan 0.000 0.444 206 E N 0.551 120.719 120.200 -0.054 0.000 2.051 206 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 206 E C 2.413 178.948 176.600 -0.109 0.000 0.991 206 E CA 0.819 57.177 56.400 -0.070 0.000 0.799 206 E CB 0.038 29.685 29.700 -0.088 0.000 0.748 206 E HN 0.210 nan 8.360 nan 0.000 0.449 207 K N 0.437 120.718 120.400 -0.198 0.000 2.097 207 K HA -0.071 4.249 4.320 -0.001 0.000 0.205 207 K C 2.210 178.758 176.600 -0.086 0.000 1.050 207 K CA 0.609 56.790 56.287 -0.176 0.000 0.938 207 K CB -0.603 31.746 32.500 -0.252 0.000 0.718 207 K HN 0.059 nan 8.250 nan 0.000 0.442 208 V N 1.946 121.819 119.914 -0.068 0.000 2.295 208 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 208 V C 2.433 178.508 176.094 -0.032 0.000 1.049 208 V CA 1.435 63.709 62.300 -0.043 0.000 1.024 208 V CB -0.438 31.363 31.823 -0.036 0.000 0.648 208 V HN 0.178 nan 8.190 nan 0.000 0.447 209 L N -0.012 121.206 121.223 -0.007 0.000 2.131 209 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 209 L C 2.692 179.629 176.870 0.111 0.000 1.092 209 L CA 1.371 56.241 54.840 0.050 0.000 0.759 209 L CB -0.794 41.321 42.059 0.094 0.000 0.903 209 L HN 0.371 nan 8.230 nan 0.000 0.435 210 A N 0.165 123.020 122.820 0.060 0.000 1.933 210 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 210 A C 2.537 180.150 177.584 0.049 0.000 1.175 210 A CA 1.668 53.747 52.037 0.069 0.000 0.628 210 A CB -0.553 18.457 19.000 0.016 0.000 0.814 210 A HN 0.392 nan 8.150 nan 0.000 0.444 211 A N -0.656 122.166 122.820 0.003 0.000 1.930 211 A HA 0.067 4.386 4.320 -0.001 0.000 0.217 211 A C 2.214 179.769 177.584 -0.050 0.000 1.175 211 A CA 1.572 53.599 52.037 -0.016 0.000 0.627 211 A CB -0.841 18.143 19.000 -0.027 0.000 0.815 211 A HN 0.337 nan 8.150 nan 0.000 0.443 212 V N -1.359 118.494 119.914 -0.102 0.000 2.287 212 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 212 V C 2.371 178.264 176.094 -0.335 0.000 1.053 212 V CA 2.077 64.228 62.300 -0.247 0.000 1.027 212 V CB -0.994 30.610 31.823 -0.365 0.000 0.646 212 V HN 0.670 nan 8.190 nan 0.000 0.447 213 Y N 0.152 120.433 120.300 -0.033 0.000 2.373 213 Y HA -0.129 4.421 4.550 -0.000 0.000 0.293 213 Y C 2.380 178.275 175.900 -0.008 0.000 1.129 213 Y CA 1.543 59.629 58.100 -0.023 0.000 1.226 213 Y CB -0.332 38.115 38.460 -0.021 0.000 1.000 213 Y HN 0.169 nan 8.280 nan 0.000 0.549 214 K N 0.820 121.271 120.400 0.086 0.000 2.057 214 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 214 K C 2.148 178.771 176.600 0.038 0.000 1.050 214 K CA 1.364 57.688 56.287 0.061 0.000 0.935 214 K CB -0.595 31.930 32.500 0.041 0.000 0.715 214 K HN 0.147 nan 8.250 nan 0.000 0.439 215 A N 0.835 123.658 122.820 0.005 0.000 1.902 215 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 215 A C 2.225 179.830 177.584 0.034 0.000 1.181 215 A CA 1.568 53.620 52.037 0.024 0.000 0.623 215 A CB -0.716 18.250 19.000 -0.056 0.000 0.818 215 A HN 0.318 nan 8.150 nan 0.000 0.443 216 L N -0.562 120.632 121.223 -0.048 0.000 2.083 216 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 216 L C 2.934 179.833 176.870 0.048 0.000 1.083 216 L CA 1.557 56.378 54.840 -0.032 0.000 0.752 216 L CB -0.526 41.494 42.059 -0.066 0.000 0.899 216 L HN 0.548 nan 8.230 nan 0.000 0.433 217 S N -0.075 115.665 115.700 0.067 0.000 2.355 217 S HA -0.201 4.269 4.470 -0.001 0.000 0.222 217 S C 1.614 176.217 174.600 0.004 0.000 1.031 217 S CA 1.608 59.852 58.200 0.073 0.000 0.993 217 S CB -0.183 63.067 63.200 0.082 0.000 0.859 217 S HN 0.387 nan 8.310 nan 0.000 0.453 218 D N 0.554 120.939 120.400 -0.024 0.000 2.182 218 D HA -0.085 4.555 4.640 -0.001 0.000 0.201 218 D C 1.291 177.313 176.300 -0.463 0.000 0.986 218 D CA 1.128 55.032 54.000 -0.160 0.000 0.847 218 D CB -0.456 40.292 40.800 -0.087 0.000 0.942 218 D HN 0.630 nan 8.370 nan 0.000 0.467 219 H N -0.157 118.711 119.070 -0.337 0.000 2.524 219 H HA 0.044 4.599 4.556 -0.001 0.000 0.280 219 H C -0.026 175.126 175.328 -0.293 0.000 1.018 219 H CA 0.072 55.901 56.048 -0.365 0.000 1.165 219 H CB 0.112 29.769 29.762 -0.175 0.000 1.411 219 H HN 0.276 nan 8.280 nan 0.000 0.569 220 H N -0.606 118.526 119.070 0.102 0.000 2.770 220 H HA -0.154 4.402 4.556 -0.001 0.000 0.309 220 H C 0.218 175.604 175.328 0.097 0.000 1.206 220 H CA 0.311 56.411 56.048 0.085 0.000 1.147 220 H CB -2.167 27.634 29.762 0.065 0.000 1.422 220 H HN 0.296 nan 8.280 nan 0.000 0.420 221 I N 0.744 121.409 120.570 0.158 0.000 2.529 221 I HA -0.039 4.131 4.170 -0.001 0.000 0.284 221 I C 1.142 177.369 176.117 0.184 0.000 1.082 221 I CA -0.472 60.904 61.300 0.128 0.000 1.406 221 I CB -0.030 37.996 38.000 0.043 0.000 1.405 221 I HN 0.154 nan 8.210 nan 0.000 0.548 222 Y N 6.699 127.026 120.300 0.046 0.000 2.600 222 Y HA 0.235 4.785 4.550 -0.001 0.000 0.351 222 Y C 0.851 176.778 175.900 0.046 0.000 1.042 222 Y CA -0.252 57.876 58.100 0.047 0.000 1.333 222 Y CB 0.412 38.893 38.460 0.036 0.000 1.172 222 Y HN 0.513 nan 8.280 nan 0.000 0.517 223 L N 3.161 124.306 121.223 -0.131 0.000 2.079 223 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 223 L C 1.618 178.296 176.870 -0.320 0.000 1.081 223 L CA 1.582 56.334 54.840 -0.145 0.000 0.752 223 L CB -0.194 41.846 42.059 -0.031 0.000 0.896 223 L HN 0.530 nan 8.230 nan 0.000 0.433 224 E N 0.139 119.943 120.200 -0.660 0.000 2.265 224 E HA -0.108 4.241 4.350 -0.001 0.000 0.196 224 E C 1.683 178.001 176.600 -0.471 0.000 0.996 224 E CA 0.986 57.044 56.400 -0.571 0.000 0.832 224 E CB -0.179 29.144 29.700 -0.628 0.000 0.756 224 E HN 0.430 nan 8.360 nan 0.000 0.491 225 G N 0.565 109.020 108.800 -0.575 0.000 3.702 225 G HA2 0.161 4.120 3.960 -0.001 0.000 0.288 225 G HA3 0.161 4.120 3.960 -0.001 0.000 0.288 225 G C -0.090 174.773 174.900 -0.062 0.000 1.193 225 G CA 0.211 45.251 45.100 -0.101 0.000 0.952 225 G HN 0.204 nan 8.290 nan 0.000 0.544 226 T N -2.425 112.059 114.554 -0.117 0.000 2.841 226 T HA 0.770 5.120 4.350 -0.001 0.000 0.296 226 T C -0.848 173.790 174.700 -0.103 0.000 1.166 226 T CA -0.821 61.231 62.100 -0.079 0.000 1.007 226 T CB 2.265 71.099 68.868 -0.056 0.000 1.253 226 T HN -0.041 nan 8.240 nan 0.000 0.511 227 L N 0.503 121.673 121.223 -0.089 0.000 2.327 227 L HA 0.776 5.115 4.340 -0.001 0.000 0.258 227 L C -1.490 175.321 176.870 -0.099 0.000 1.024 227 L CA -1.376 53.385 54.840 -0.131 0.000 0.825 227 L CB 2.267 44.221 42.059 -0.174 0.000 1.386 227 L HN 0.663 nan 8.230 nan 0.000 0.417 228 L N 1.920 123.050 121.223 -0.154 0.000 2.362 228 L HA 0.467 4.806 4.340 -0.001 0.000 0.275 228 L C -0.677 176.072 176.870 -0.202 0.000 0.998 228 L CA -0.170 54.583 54.840 -0.145 0.000 0.820 228 L CB 1.464 43.431 42.059 -0.153 0.000 1.270 228 L HN 0.515 nan 8.230 nan 0.000 0.415 229 K N 7.135 127.461 120.400 -0.124 0.000 2.540 229 K HA 0.544 4.864 4.320 -0.001 0.000 0.218 229 K C -2.765 173.798 176.600 -0.060 0.000 1.017 229 K CA -1.535 54.689 56.287 -0.105 0.000 1.029 229 K CB 0.958 33.447 32.500 -0.019 0.000 1.348 229 K HN 0.419 nan 8.250 nan 0.000 0.508 230 P HA 0.189 nan 4.420 nan 0.000 0.287 230 P C -1.212 176.173 177.300 0.141 0.000 1.292 230 P CA -0.742 62.359 63.100 0.002 0.000 0.879 230 P CB 0.986 32.664 31.700 -0.037 0.000 1.214 231 N N 0.885 119.668 118.700 0.139 0.000 2.503 231 N HA 0.149 4.889 4.740 -0.001 0.000 0.267 231 N C 0.236 175.884 175.510 0.230 0.000 1.214 231 N CA -0.234 52.915 53.050 0.166 0.000 0.959 231 N CB 0.397 38.935 38.487 0.085 0.000 1.142 231 N HN 0.393 nan 8.380 nan 0.000 0.455 232 M N 0.472 120.181 119.600 0.181 0.000 2.198 232 M HA 0.122 4.601 4.480 -0.001 0.000 0.315 232 M C -0.063 176.262 176.300 0.042 0.000 1.134 232 M CA -0.590 54.742 55.300 0.052 0.000 1.171 232 M CB 0.832 33.360 32.600 -0.120 0.000 1.413 232 M HN 0.222 nan 8.290 nan 0.000 0.467 233 V N 1.594 121.515 119.914 0.012 0.000 2.368 233 V HA 0.365 4.484 4.120 -0.001 0.000 0.266 233 V C 0.266 176.341 176.094 -0.031 0.000 1.045 233 V CA -0.205 62.102 62.300 0.011 0.000 0.899 233 V CB 0.315 32.153 31.823 0.026 0.000 1.006 233 V HN 1.009 nan 8.190 nan 0.000 0.470 234 T N 4.106 118.641 114.554 -0.032 0.000 2.841 234 T HA 0.664 5.014 4.350 -0.001 0.000 0.296 234 T C -3.078 171.566 174.700 -0.095 0.000 1.166 234 T CA -2.036 60.017 62.100 -0.078 0.000 1.007 234 T CB 2.604 71.453 68.868 -0.030 0.000 1.253 234 T HN 0.369 nan 8.240 nan 0.000 0.511 235 P HA 0.350 nan 4.420 nan 0.000 0.274 235 P C 0.554 177.735 177.300 -0.198 0.000 1.256 235 P CA -0.064 62.943 63.100 -0.156 0.000 0.795 235 P CB 0.195 31.883 31.700 -0.021 0.000 1.038 236 G N -0.038 108.423 108.800 -0.564 0.000 2.636 236 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.246 236 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.246 236 G C 0.854 175.640 174.900 -0.191 0.000 1.216 236 G CA -0.068 44.610 45.100 -0.703 0.000 0.854 236 G HN 0.556 nan 8.290 nan 0.000 0.572 237 H N 0.962 119.956 119.070 -0.125 0.000 2.423 237 H HA -0.028 4.527 4.556 -0.001 0.000 0.297 237 H C 2.530 177.823 175.328 -0.059 0.000 1.075 237 H CA 1.329 57.340 56.048 -0.061 0.000 1.342 237 H CB -0.086 29.660 29.762 -0.026 0.000 1.395 237 H HN 0.470 nan 8.280 nan 0.000 0.530 238 A N -0.142 122.708 122.820 0.050 0.000 2.307 238 A HA 0.090 4.409 4.320 -0.001 0.000 0.218 238 A C 0.925 178.500 177.584 -0.015 0.000 1.228 238 A CA -0.241 51.804 52.037 0.013 0.000 0.857 238 A CB -0.569 18.438 19.000 0.012 0.000 0.897 238 A HN 0.377 nan 8.150 nan 0.000 0.495 239 C N 1.821 121.099 119.300 -0.037 0.000 2.633 239 C HA 0.284 4.744 4.460 -0.001 0.000 0.415 239 C C 2.288 177.280 174.990 0.003 0.000 1.393 239 C CA 0.830 59.835 59.018 -0.022 0.000 1.700 239 C CB -0.565 27.171 27.740 -0.006 0.000 2.541 239 C HN 0.671 nan 8.230 nan 0.000 0.603 240 T N 1.970 116.520 114.554 -0.006 0.000 3.067 240 T HA -0.028 4.322 4.350 -0.001 0.000 0.261 240 T C 0.689 175.361 174.700 -0.047 0.000 1.110 240 T CA 0.628 62.715 62.100 -0.022 0.000 1.113 240 T CB -0.111 68.743 68.868 -0.024 0.000 0.917 240 T HN 0.861 nan 8.240 nan 0.000 0.499 241 Q N 1.438 121.205 119.800 -0.055 0.000 2.288 241 Q HA 0.284 4.624 4.340 -0.001 0.000 0.254 241 Q C -0.849 174.993 176.000 -0.263 0.000 0.932 241 Q CA -0.522 55.175 55.803 -0.176 0.000 0.902 241 Q CB 0.663 29.278 28.738 -0.205 0.000 1.203 241 Q HN 0.355 nan 8.270 nan 0.000 0.415 242 K N 2.820 123.015 120.400 -0.343 0.000 2.098 242 K HA 0.358 4.677 4.320 -0.001 0.000 0.261 242 K C -1.294 174.986 176.600 -0.533 0.000 0.987 242 K CA -0.390 55.731 56.287 -0.277 0.000 0.916 242 K CB 1.004 33.411 32.500 -0.154 0.000 1.039 242 K HN 0.474 nan 8.250 nan 0.000 0.455 243 Y N -0.493 119.771 120.300 -0.060 0.000 2.553 243 Y HA 0.170 4.719 4.550 -0.001 0.000 0.347 243 Y C 0.410 176.246 175.900 -0.107 0.000 1.019 243 Y CA -0.929 57.137 58.100 -0.057 0.000 1.032 243 Y CB 2.051 40.490 38.460 -0.035 0.000 1.284 243 Y HN 0.670 nan 8.280 nan 0.000 0.466 244 S N -0.841 114.906 115.700 0.077 0.000 2.669 244 S HA 0.205 4.675 4.470 -0.001 0.000 0.270 244 S C 0.298 174.870 174.600 -0.047 0.000 1.225 244 S CA -0.332 57.858 58.200 -0.017 0.000 0.991 244 S CB 0.671 63.901 63.200 0.050 0.000 0.987 244 S HN 0.809 nan 8.310 nan 0.000 0.552 245 H N 0.263 119.374 119.070 0.067 0.000 2.423 245 H HA 0.059 4.614 4.556 -0.001 0.000 0.297 245 H C 1.676 177.024 175.328 0.034 0.000 1.075 245 H CA 1.695 57.770 56.048 0.045 0.000 1.342 245 H CB -0.050 29.734 29.762 0.037 0.000 1.395 245 H HN 0.648 nan 8.280 nan 0.000 0.530 246 E N 0.629 120.917 120.200 0.146 0.000 2.150 246 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 246 E C 1.827 178.463 176.600 0.059 0.000 0.985 246 E CA 0.886 57.336 56.400 0.085 0.000 0.814 246 E CB 0.047 29.793 29.700 0.076 0.000 0.752 246 E HN 0.565 nan 8.360 nan 0.000 0.466 247 E N -0.070 120.194 120.200 0.108 0.000 2.072 247 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 247 E C 1.838 178.496 176.600 0.097 0.000 0.982 247 E CA 0.515 57.020 56.400 0.176 0.000 0.803 247 E CB 0.018 29.886 29.700 0.281 0.000 0.755 247 E HN 0.180 nan 8.360 nan 0.000 0.453 248 I N 1.230 121.828 120.570 0.048 0.000 2.226 248 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 248 I C 2.503 178.600 176.117 -0.034 0.000 1.100 248 I CA 1.158 62.453 61.300 -0.009 0.000 1.374 248 I CB -1.324 36.672 38.000 -0.005 0.000 1.057 248 I HN 0.038 nan 8.210 nan 0.000 0.413 249 A N 0.297 123.101 122.820 -0.027 0.000 1.902 249 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 249 A C 2.331 179.854 177.584 -0.101 0.000 1.181 249 A CA 1.972 53.976 52.037 -0.055 0.000 0.623 249 A CB -0.595 18.393 19.000 -0.021 0.000 0.818 249 A HN 0.364 nan 8.150 nan 0.000 0.443 250 M N 0.219 119.708 119.600 -0.186 0.000 2.132 250 M HA 0.010 4.489 4.480 -0.001 0.000 0.263 250 M C 2.157 178.195 176.300 -0.437 0.000 1.065 250 M CA 1.711 56.757 55.300 -0.423 0.000 1.122 250 M CB -0.701 31.420 32.600 -0.799 0.000 1.365 250 M HN 0.365 nan 8.290 nan 0.000 0.411 251 A N -1.259 121.412 122.820 -0.249 0.000 1.902 251 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 251 A C 2.197 179.787 177.584 0.010 0.000 1.181 251 A CA 2.289 54.334 52.037 0.013 0.000 0.623 251 A CB -1.380 17.700 19.000 0.134 0.000 0.818 251 A HN 0.561 nan 8.150 nan 0.000 0.443 252 T N -0.317 114.229 114.554 -0.014 0.000 2.674 252 T HA -0.121 4.228 4.350 -0.001 0.000 0.265 252 T C 1.894 176.636 174.700 0.070 0.000 1.039 252 T CA 1.697 63.812 62.100 0.024 0.000 1.150 252 T CB -0.508 68.334 68.868 -0.044 0.000 0.864 252 T HN 0.136 nan 8.240 nan 0.000 0.427 253 V N 1.567 121.512 119.914 0.052 0.000 2.407 253 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 253 V C 2.773 178.936 176.094 0.115 0.000 1.055 253 V CA 1.944 64.317 62.300 0.122 0.000 1.049 253 V CB -1.139 30.737 31.823 0.090 0.000 0.662 253 V HN 0.550 nan 8.190 nan 0.000 0.455 254 T N 0.378 114.953 114.554 0.035 0.000 2.708 254 T HA -0.154 4.195 4.350 -0.001 0.000 0.266 254 T C 2.103 176.858 174.700 0.091 0.000 1.037 254 T CA 1.648 63.779 62.100 0.052 0.000 1.146 254 T CB -0.435 68.447 68.868 0.023 0.000 0.865 254 T HN 0.575 nan 8.240 nan 0.000 0.435 255 A N 1.268 124.138 122.820 0.083 0.000 1.908 255 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 255 A C 2.307 179.930 177.584 0.065 0.000 1.181 255 A CA 1.358 53.439 52.037 0.072 0.000 0.627 255 A CB -0.892 18.146 19.000 0.063 0.000 0.818 255 A HN 0.489 nan 8.150 nan 0.000 0.445 256 L N -1.434 119.828 121.223 0.065 0.000 2.056 256 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 256 L C 2.819 179.802 176.870 0.188 0.000 1.078 256 L CA 1.442 56.274 54.840 -0.013 0.000 0.749 256 L CB -0.494 41.444 42.059 -0.202 0.000 0.901 256 L HN 0.324 nan 8.230 nan 0.000 0.433 257 R N 0.018 120.719 120.500 0.335 0.000 2.120 257 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 257 R C 2.198 178.606 176.300 0.181 0.000 1.123 257 R CA 1.128 57.428 56.100 0.333 0.000 0.975 257 R CB -0.160 30.256 30.300 0.193 0.000 0.866 257 R HN 0.331 nan 8.270 nan 0.000 0.446 258 R N -0.627 119.947 120.500 0.124 0.000 2.313 258 R HA 0.006 4.345 4.340 -0.001 0.000 0.199 258 R C 1.278 177.611 176.300 0.056 0.000 0.958 258 R CA 1.394 57.542 56.100 0.079 0.000 1.047 258 R CB 0.436 30.776 30.300 0.068 0.000 0.955 258 R HN 0.337 nan 8.270 nan 0.000 0.481 259 T N -5.097 109.488 114.554 0.052 0.000 3.051 259 T HA 0.151 4.501 4.350 -0.001 0.000 0.254 259 T C 0.405 175.046 174.700 -0.099 0.000 0.916 259 T CA -0.319 61.791 62.100 0.017 0.000 0.894 259 T CB 0.311 69.207 68.868 0.046 0.000 1.251 259 T HN -0.172 nan 8.240 nan 0.000 0.517 260 V N 4.431 124.261 119.914 -0.139 0.000 2.368 260 V HA 0.408 4.528 4.120 -0.001 0.000 0.266 260 V C -2.524 173.510 176.094 -0.100 0.000 1.045 260 V CA -1.999 60.050 62.300 -0.419 0.000 0.899 260 V CB 0.587 32.067 31.823 -0.572 0.000 1.006 260 V HN 0.235 nan 8.190 nan 0.000 0.470 261 P HA 0.085 nan 4.420 nan 0.000 0.266 261 P C -1.731 175.647 177.300 0.131 0.000 1.195 261 P CA -1.035 62.017 63.100 -0.080 0.000 0.768 261 P CB 0.211 31.815 31.700 -0.159 0.000 0.838 262 P HA -0.181 nan 4.420 nan 0.000 0.225 262 P C 0.931 178.257 177.300 0.044 0.000 1.148 262 P CA 1.251 64.336 63.100 -0.026 0.000 0.779 262 P CB -0.233 31.362 31.700 -0.175 0.000 0.780 263 A N 0.142 122.976 122.820 0.023 0.000 2.019 263 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 263 A C 1.291 178.869 177.584 -0.009 0.000 1.164 263 A CA 0.564 52.598 52.037 -0.005 0.000 0.644 263 A CB -1.221 17.762 19.000 -0.027 0.000 0.805 263 A HN 0.088 nan 8.150 nan 0.000 0.449 264 V N 1.413 121.350 119.914 0.038 0.000 2.493 264 V HA -0.024 4.095 4.120 -0.001 0.000 0.292 264 V C 1.662 177.768 176.094 0.021 0.000 1.016 264 V CA 0.935 63.233 62.300 -0.004 0.000 1.097 264 V CB 0.461 32.240 31.823 -0.074 0.000 0.947 264 V HN 0.562 nan 8.190 nan 0.000 0.479 265 T N 3.705 118.191 114.554 -0.115 0.000 2.788 265 T HA 0.087 4.436 4.350 -0.001 0.000 0.268 265 T C 0.760 175.357 174.700 -0.173 0.000 1.044 265 T CA 1.439 63.400 62.100 -0.232 0.000 1.139 265 T CB -0.022 68.579 68.868 -0.445 0.000 0.867 265 T HN 0.979 nan 8.240 nan 0.000 0.454 266 G N -0.569 108.135 108.800 -0.160 0.000 2.632 266 G HA2 0.507 4.466 3.960 -0.001 0.000 0.292 266 G HA3 0.507 4.466 3.960 -0.001 0.000 0.292 266 G C -2.065 172.680 174.900 -0.259 0.000 1.465 266 G CA -0.665 44.338 45.100 -0.163 0.000 0.824 266 G HN 0.070 nan 8.290 nan 0.000 0.509 267 V N 1.149 120.872 119.914 -0.318 0.000 2.409 267 V HA 0.650 4.770 4.120 -0.001 0.000 0.291 267 V C 0.102 175.877 176.094 -0.531 0.000 1.020 267 V CA -0.442 61.547 62.300 -0.517 0.000 0.848 267 V CB 1.558 32.935 31.823 -0.744 0.000 0.990 267 V HN 1.089 nan 8.190 nan 0.000 0.430 268 T N 1.828 116.102 114.554 -0.465 0.000 2.963 268 T HA 0.598 4.947 4.350 -0.001 0.000 0.343 268 T C -0.484 174.071 174.700 -0.243 0.000 1.146 268 T CA -0.395 61.506 62.100 -0.331 0.000 1.016 268 T CB -0.171 68.538 68.868 -0.265 0.000 1.046 268 T HN 0.132 nan 8.240 nan 0.000 0.496 269 F N 3.295 123.242 119.950 -0.005 0.000 2.563 269 F HA 0.364 4.891 4.527 -0.001 0.000 0.363 269 F C 0.827 176.770 175.800 0.237 0.000 1.123 269 F CA -1.169 56.894 58.000 0.105 0.000 1.307 269 F CB 0.284 39.381 39.000 0.162 0.000 1.115 269 F HN 0.557 nan 8.300 nan 0.000 0.592 270 L N 0.450 121.914 121.223 0.403 0.000 2.379 270 L HA 0.543 4.883 4.340 -0.001 0.000 0.269 270 L C 0.714 177.781 176.870 0.328 0.000 1.084 270 L CA -0.180 54.864 54.840 0.340 0.000 0.802 270 L CB 1.117 43.292 42.059 0.194 0.000 1.175 270 L HN 0.589 nan 8.230 nan 0.000 0.448 271 S N -0.608 115.193 115.700 0.170 0.000 2.524 271 S HA 0.468 4.938 4.470 -0.001 0.000 0.215 271 S C 1.164 175.751 174.600 -0.022 0.000 0.986 271 S CA -0.013 58.141 58.200 -0.076 0.000 0.911 271 S CB -0.616 62.229 63.200 -0.592 0.000 0.805 271 S HN 1.576 nan 8.310 nan 0.000 0.501 272 G N 1.940 110.764 108.800 0.039 0.000 2.651 272 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.315 272 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.315 272 G C 0.790 175.718 174.900 0.046 0.000 1.258 272 G CA 0.145 45.277 45.100 0.054 0.000 1.002 272 G HN 1.325 nan 8.290 nan 0.000 0.551 273 G N 0.275 109.136 108.800 0.102 0.000 3.284 273 G HA2 0.442 4.402 3.960 -0.001 0.000 0.236 273 G HA3 0.442 4.402 3.960 -0.001 0.000 0.236 273 G C 0.674 175.584 174.900 0.016 0.000 1.158 273 G CA 0.862 46.006 45.100 0.074 0.000 0.774 273 G HN 0.758 nan 8.290 nan 0.000 0.545 274 Q N 1.106 120.908 119.800 0.003 0.000 2.421 274 Q HA 0.318 4.658 4.340 -0.001 0.000 0.255 274 Q C 0.799 176.757 176.000 -0.070 0.000 1.013 274 Q CA -0.137 55.647 55.803 -0.032 0.000 0.895 274 Q CB 0.943 29.646 28.738 -0.057 0.000 1.271 274 Q HN 0.382 nan 8.270 nan 0.000 0.460 275 S N 0.830 116.498 115.700 -0.053 0.000 2.608 275 S HA 0.026 4.495 4.470 -0.001 0.000 0.261 275 S C 0.703 175.253 174.600 -0.084 0.000 1.314 275 S CA -0.504 57.665 58.200 -0.052 0.000 0.992 275 S CB 0.842 64.027 63.200 -0.025 0.000 0.935 275 S HN 0.675 nan 8.310 nan 0.000 0.564 276 E N 0.488 120.647 120.200 -0.069 0.000 2.058 276 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 276 E C 1.891 178.435 176.600 -0.092 0.000 0.997 276 E CA 1.594 57.942 56.400 -0.087 0.000 0.801 276 E CB -0.203 29.474 29.700 -0.038 0.000 0.746 276 E HN 0.822 nan 8.360 nan 0.000 0.450 277 E N 1.167 121.342 120.200 -0.043 0.000 2.072 277 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 277 E C 1.859 178.444 176.600 -0.026 0.000 0.985 277 E CA 1.271 57.662 56.400 -0.015 0.000 0.801 277 E CB -0.020 29.698 29.700 0.031 0.000 0.750 277 E HN 0.262 nan 8.360 nan 0.000 0.452 278 E N -0.448 119.743 120.200 -0.016 0.000 2.058 278 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 278 E C 1.922 178.506 176.600 -0.027 0.000 0.997 278 E CA 1.178 57.590 56.400 0.019 0.000 0.801 278 E CB -0.260 29.464 29.700 0.039 0.000 0.746 278 E HN 0.320 nan 8.360 nan 0.000 0.450 279 A N 0.295 123.049 122.820 -0.110 0.000 1.972 279 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 279 A C 2.321 179.868 177.584 -0.061 0.000 1.169 279 A CA 1.819 53.748 52.037 -0.179 0.000 0.635 279 A CB -0.387 18.284 19.000 -0.549 0.000 0.810 279 A HN 0.262 nan 8.150 nan 0.000 0.446 280 S N -0.377 115.246 115.700 -0.128 0.000 2.377 280 S HA -0.011 4.459 4.470 -0.001 0.000 0.223 280 S C 1.798 176.283 174.600 -0.191 0.000 1.030 280 S CA 1.173 59.218 58.200 -0.259 0.000 0.970 280 S CB -0.405 62.428 63.200 -0.611 0.000 0.830 280 S HN 0.550 nan 8.310 nan 0.000 0.473 281 I N 2.298 122.814 120.570 -0.089 0.000 2.179 281 I HA -0.208 3.962 4.170 -0.001 0.000 0.242 281 I C 2.201 178.272 176.117 -0.077 0.000 1.088 281 I CA 0.910 62.171 61.300 -0.065 0.000 1.357 281 I CB -0.445 37.379 38.000 -0.294 0.000 1.051 281 I HN 0.223 nan 8.210 nan 0.000 0.409 282 N N 0.785 119.470 118.700 -0.025 0.000 2.084 282 N HA -0.184 4.555 4.740 -0.001 0.000 0.190 282 N C 1.833 177.325 175.510 -0.029 0.000 1.030 282 N CA 1.258 54.328 53.050 0.034 0.000 0.849 282 N CB -0.491 38.026 38.487 0.050 0.000 1.012 282 N HN 0.202 nan 8.380 nan 0.000 0.423 283 L N 1.634 122.847 121.223 -0.017 0.000 2.083 283 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 283 L C 1.800 178.683 176.870 0.021 0.000 1.083 283 L CA 1.627 56.464 54.840 -0.005 0.000 0.752 283 L CB -1.024 41.096 42.059 0.103 0.000 0.899 283 L HN 0.117 nan 8.230 nan 0.000 0.433 284 N N -0.271 118.446 118.700 0.028 0.000 2.084 284 N HA -0.153 4.587 4.740 -0.001 0.000 0.190 284 N C 1.847 177.390 175.510 0.054 0.000 1.030 284 N CA 1.651 54.743 53.050 0.070 0.000 0.849 284 N CB -0.271 38.305 38.487 0.149 0.000 1.012 284 N HN 0.449 nan 8.380 nan 0.000 0.423 285 A N 0.510 123.351 122.820 0.036 0.000 1.933 285 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 285 A C 2.319 179.917 177.584 0.023 0.000 1.175 285 A CA 1.160 53.219 52.037 0.037 0.000 0.628 285 A CB -0.831 18.206 19.000 0.062 0.000 0.814 285 A HN 0.425 nan 8.150 nan 0.000 0.444 286 I N 0.037 120.606 120.570 -0.002 0.000 2.208 286 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 286 I C 2.043 178.193 176.117 0.055 0.000 1.097 286 I CA 1.295 62.591 61.300 -0.007 0.000 1.363 286 I CB -0.370 37.569 38.000 -0.101 0.000 1.051 286 I HN 0.379 nan 8.210 nan 0.000 0.413 287 N N 0.483 119.225 118.700 0.069 0.000 2.459 287 N HA -0.143 4.596 4.740 -0.001 0.000 0.181 287 N C 1.658 177.203 175.510 0.059 0.000 1.046 287 N CA 0.813 53.913 53.050 0.084 0.000 0.904 287 N CB 0.107 38.648 38.487 0.091 0.000 0.964 287 N HN 0.215 nan 8.380 nan 0.000 0.444 288 K N 0.742 121.170 120.400 0.047 0.000 2.314 288 K HA 0.086 4.405 4.320 -0.001 0.000 0.198 288 K C 0.258 176.872 176.600 0.024 0.000 1.045 288 K CA -0.128 56.180 56.287 0.035 0.000 0.988 288 K CB -0.133 32.388 32.500 0.035 0.000 0.783 288 K HN 0.031 nan 8.250 nan 0.000 0.484 289 C N 3.415 122.727 119.300 0.021 0.000 2.437 289 C HA 0.019 4.479 4.460 -0.001 0.000 0.399 289 C C -1.068 173.922 174.990 0.001 0.000 1.478 289 C CA -1.428 57.591 59.018 0.002 0.000 1.538 289 C CB 0.314 28.052 27.740 -0.003 0.000 2.506 289 C HN 0.452 nan 8.230 nan 0.000 0.603 290 P HA -0.028 nan 4.420 nan 0.000 0.239 290 P C 0.048 177.337 177.300 -0.019 0.000 1.184 290 P CA 0.960 64.054 63.100 -0.010 0.000 0.760 290 P CB -0.059 31.636 31.700 -0.008 0.000 0.884 291 L N -0.190 121.019 121.223 -0.022 0.000 2.421 291 L HA 0.303 4.643 4.340 -0.001 0.000 0.263 291 L C 1.013 177.863 176.870 -0.034 0.000 1.122 291 L CA -1.254 53.569 54.840 -0.028 0.000 0.804 291 L CB 0.730 42.774 42.059 -0.025 0.000 1.150 291 L HN -0.129 nan 8.230 nan 0.000 0.457 292 L N 2.240 123.427 121.223 -0.060 0.000 2.410 292 L HA 0.138 4.478 4.340 -0.001 0.000 0.273 292 L C -0.452 176.309 176.870 -0.181 0.000 1.144 292 L CA 0.086 54.861 54.840 -0.108 0.000 0.863 292 L CB 0.096 42.084 42.059 -0.119 0.000 1.140 292 L HN 0.554 nan 8.230 nan 0.000 0.463 293 K N 6.923 127.193 120.400 -0.216 0.000 2.521 293 K HA 0.311 4.630 4.320 -0.001 0.000 0.248 293 K C -1.830 174.439 176.600 -0.551 0.000 0.978 293 K CA -1.349 54.721 56.287 -0.361 0.000 0.947 293 K CB 1.279 33.790 32.500 0.018 0.000 1.165 293 K HN 0.434 nan 8.250 nan 0.000 0.445 294 P HA -0.066 nan 4.420 nan 0.000 0.242 294 P C -0.878 176.021 177.300 -0.668 0.000 1.197 294 P CA 0.302 62.891 63.100 -0.852 0.000 0.765 294 P CB 0.198 31.363 31.700 -0.892 0.000 0.936 295 W N -0.712 120.553 121.300 -0.059 0.000 2.962 295 W HA 0.675 5.334 4.660 -0.001 0.000 0.341 295 W C -0.644 175.830 176.519 -0.074 0.000 1.155 295 W CA -1.708 55.585 57.345 -0.086 0.000 1.165 295 W CB 0.946 30.336 29.460 -0.117 0.000 1.435 295 W HN -0.231 nan 8.180 nan 0.000 0.546 296 A N 2.155 125.081 122.820 0.177 0.000 2.477 296 A HA 0.501 4.820 4.320 -0.001 0.000 0.246 296 A C -0.620 177.018 177.584 0.090 0.000 1.078 296 A CA -0.009 52.078 52.037 0.083 0.000 0.770 296 A CB 0.203 19.190 19.000 -0.021 0.000 1.011 296 A HN 0.631 nan 8.150 nan 0.000 0.494 297 L N 3.254 124.554 121.223 0.129 0.000 2.337 297 L HA 0.429 4.768 4.340 -0.001 0.000 0.269 297 L C 0.485 177.464 176.870 0.181 0.000 1.018 297 L CA -0.122 54.831 54.840 0.189 0.000 0.876 297 L CB 1.263 43.534 42.059 0.353 0.000 1.236 297 L HN 0.901 nan 8.230 nan 0.000 0.436 298 T N 1.607 116.200 114.554 0.066 0.000 2.604 298 T HA 0.674 5.024 4.350 -0.001 0.000 0.267 298 T C -1.065 173.658 174.700 0.039 0.000 0.923 298 T CA -0.372 61.749 62.100 0.034 0.000 1.077 298 T CB 1.109 69.857 68.868 -0.201 0.000 1.392 298 T HN 0.204 nan 8.240 nan 0.000 0.531 299 F N 0.071 119.873 119.950 -0.246 0.000 2.523 299 F HA 0.840 5.367 4.527 -0.001 0.000 0.329 299 F C 0.011 175.574 175.800 -0.394 0.000 1.061 299 F CA -1.156 56.509 58.000 -0.559 0.000 0.967 299 F CB 1.677 39.906 39.000 -1.285 0.000 1.218 299 F HN 0.355 nan 8.300 nan 0.000 0.480 300 S N 2.101 117.704 115.700 -0.161 0.000 2.386 300 S HA 0.424 4.893 4.470 -0.001 0.000 0.152 300 S C -1.882 172.911 174.600 0.322 0.000 1.511 300 S CA -0.391 57.825 58.200 0.027 0.000 1.246 300 S CB -0.586 62.625 63.200 0.018 0.000 1.338 300 S HN 0.513 nan 8.310 nan 0.000 0.409 301 Y N 0.988 121.467 120.300 0.297 0.000 2.361 301 Y HA 0.674 5.224 4.550 -0.001 0.000 0.332 301 Y C 1.188 177.182 175.900 0.157 0.000 1.101 301 Y CA -0.779 57.446 58.100 0.210 0.000 1.137 301 Y CB 1.425 39.994 38.460 0.182 0.000 1.207 301 Y HN 0.485 nan 8.280 nan 0.000 0.463 302 G N 1.910 110.870 108.800 0.267 0.000 2.598 302 G HA2 0.032 3.991 3.960 -0.001 0.000 0.225 302 G HA3 0.032 3.991 3.960 -0.001 0.000 0.225 302 G C 1.458 176.434 174.900 0.128 0.000 1.631 302 G CA -0.137 45.061 45.100 0.163 0.000 0.821 302 G HN 0.523 nan 8.290 nan 0.000 0.610 303 R N 0.455 121.002 120.500 0.079 0.000 2.083 303 R HA -0.078 4.261 4.340 -0.001 0.000 0.237 303 R C 2.792 179.108 176.300 0.026 0.000 1.137 303 R CA 1.366 57.494 56.100 0.047 0.000 0.951 303 R CB -0.426 29.881 30.300 0.012 0.000 0.851 303 R HN 0.335 nan 8.270 nan 0.000 0.434 304 A N 0.156 122.950 122.820 -0.044 0.000 2.234 304 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 304 A C 1.780 179.386 177.584 0.035 0.000 1.167 304 A CA 1.111 53.077 52.037 -0.119 0.000 0.698 304 A CB -0.122 18.553 19.000 -0.542 0.000 0.779 304 A HN 0.264 nan 8.150 nan 0.000 0.475 305 L N -2.773 118.535 121.223 0.142 0.000 2.749 305 L HA 0.101 4.441 4.340 -0.001 0.000 0.242 305 L C 2.158 179.171 176.870 0.238 0.000 1.103 305 L CA 0.300 55.270 54.840 0.217 0.000 0.906 305 L CB 0.178 42.433 42.059 0.327 0.000 1.228 305 L HN 0.354 nan 8.230 nan 0.000 0.517 306 Q N -0.550 119.349 119.800 0.165 0.000 2.378 306 Q HA 0.203 4.542 4.340 -0.001 0.000 0.229 306 Q C 2.228 178.330 176.000 0.170 0.000 0.882 306 Q CA 0.593 56.499 55.803 0.171 0.000 0.936 306 Q CB 0.494 29.343 28.738 0.185 0.000 1.092 306 Q HN 0.394 nan 8.270 nan 0.000 0.535 307 A N 1.394 124.283 122.820 0.116 0.000 1.863 307 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 307 A C 2.237 179.880 177.584 0.097 0.000 1.233 307 A CA 2.431 54.519 52.037 0.085 0.000 0.655 307 A CB -0.987 18.040 19.000 0.046 0.000 0.839 307 A HN 0.286 nan 8.150 nan 0.000 0.454 308 S N -0.491 115.266 115.700 0.095 0.000 2.382 308 S HA 0.002 4.471 4.470 -0.001 0.000 0.228 308 S C 2.292 176.976 174.600 0.139 0.000 1.027 308 S CA 1.257 59.515 58.200 0.097 0.000 0.991 308 S CB -0.553 62.696 63.200 0.081 0.000 0.823 308 S HN 0.870 nan 8.310 nan 0.000 0.469 309 A N 1.362 124.289 122.820 0.178 0.000 1.902 309 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 309 A C 2.120 179.885 177.584 0.302 0.000 1.181 309 A CA 1.384 53.556 52.037 0.226 0.000 0.623 309 A CB -0.733 18.402 19.000 0.225 0.000 0.818 309 A HN 0.418 nan 8.150 nan 0.000 0.443 310 L N -0.063 121.335 121.223 0.291 0.000 2.017 310 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 310 L C 2.336 179.325 176.870 0.197 0.000 1.073 310 L CA 2.694 57.693 54.840 0.264 0.000 0.745 310 L CB -0.498 41.625 42.059 0.107 0.000 0.894 310 L HN 0.465 nan 8.230 nan 0.000 0.432 311 K N -0.852 119.624 120.400 0.126 0.000 2.026 311 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 311 K C 2.011 178.669 176.600 0.096 0.000 1.048 311 K CA 1.298 57.628 56.287 0.071 0.000 0.929 311 K CB -0.284 32.246 32.500 0.051 0.000 0.713 311 K HN 0.431 nan 8.250 nan 0.000 0.439 312 A N 0.569 123.476 122.820 0.145 0.000 1.978 312 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 312 A C 1.864 179.584 177.584 0.227 0.000 1.170 312 A CA 1.481 53.611 52.037 0.155 0.000 0.636 312 A CB -0.941 18.153 19.000 0.158 0.000 0.810 312 A HN 0.741 nan 8.150 nan 0.000 0.448 313 W N 0.121 121.470 121.300 0.083 0.000 2.378 313 W HA 0.129 4.789 4.660 -0.001 0.000 0.313 313 W C 1.693 178.248 176.519 0.060 0.000 1.197 313 W CA 1.854 59.263 57.345 0.106 0.000 1.304 313 W CB -0.740 28.817 29.460 0.162 0.000 1.148 313 W HN 0.714 nan 8.180 nan 0.000 0.494 314 G N -0.216 108.474 108.800 -0.182 0.000 2.205 314 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.269 314 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.269 314 G C 1.390 175.810 174.900 -0.800 0.000 0.977 314 G CA 1.411 46.277 45.100 -0.390 0.000 0.652 314 G HN 1.612 nan 8.290 nan 0.000 0.539 315 G N -1.509 106.197 108.800 -1.824 0.000 2.157 315 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.248 315 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.248 315 G C 0.133 174.571 174.900 -0.770 0.000 0.979 315 G CA 0.985 44.980 45.100 -1.843 0.000 0.650 315 G HN 1.075 nan 8.290 nan 0.000 0.529 316 K N 0.270 120.378 120.400 -0.488 0.000 2.240 316 K HA 0.440 4.760 4.320 -0.001 0.000 0.271 316 K C 1.127 177.851 176.600 0.207 0.000 1.018 316 K CA -0.469 55.770 56.287 -0.080 0.000 0.874 316 K CB 1.931 34.394 32.500 -0.061 0.000 1.098 316 K HN 0.118 nan 8.250 nan 0.000 0.458 317 K N 2.226 122.701 120.400 0.125 0.000 2.113 317 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 317 K C 0.631 177.380 176.600 0.248 0.000 1.047 317 K CA 1.885 58.284 56.287 0.187 0.000 0.928 317 K CB 0.262 32.775 32.500 0.021 0.000 0.716 317 K HN 0.481 nan 8.250 nan 0.000 0.446 318 E N 0.403 120.697 120.200 0.157 0.000 2.401 318 E HA -0.114 4.235 4.350 -0.001 0.000 0.199 318 E C 0.909 177.606 176.600 0.162 0.000 1.023 318 E CA 0.775 57.255 56.400 0.134 0.000 0.859 318 E CB -0.056 29.694 29.700 0.083 0.000 0.780 318 E HN 0.321 nan 8.360 nan 0.000 0.523 319 N N 0.184 119.021 118.700 0.227 0.000 2.336 319 N HA 0.039 4.779 4.740 -0.001 0.000 0.189 319 N C 1.267 176.944 175.510 0.279 0.000 1.113 319 N CA -0.034 53.160 53.050 0.239 0.000 0.858 319 N CB 0.223 38.861 38.487 0.253 0.000 0.970 319 N HN 0.137 nan 8.380 nan 0.000 0.471 320 L N 1.720 123.119 121.223 0.294 0.000 1.991 320 L HA -0.257 4.083 4.340 -0.001 0.000 0.221 320 L C 2.012 178.953 176.870 0.118 0.000 1.079 320 L CA 1.927 56.889 54.840 0.204 0.000 0.778 320 L CB -0.275 41.894 42.059 0.184 0.000 0.893 320 L HN -0.059 nan 8.230 nan 0.000 0.437 321 K N -0.360 120.105 120.400 0.108 0.000 2.032 321 K HA -0.153 4.167 4.320 -0.001 0.000 0.209 321 K C 2.102 178.754 176.600 0.087 0.000 1.048 321 K CA 1.611 57.946 56.287 0.079 0.000 0.927 321 K CB -0.879 31.664 32.500 0.071 0.000 0.712 321 K HN 0.554 nan 8.250 nan 0.000 0.441 322 A N 1.416 124.301 122.820 0.107 0.000 1.902 322 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 322 A C 2.437 180.096 177.584 0.125 0.000 1.181 322 A CA 2.172 54.273 52.037 0.106 0.000 0.623 322 A CB -0.604 18.463 19.000 0.111 0.000 0.818 322 A HN 0.334 nan 8.150 nan 0.000 0.443 323 A N -0.712 122.205 122.820 0.162 0.000 1.877 323 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 323 A C 2.128 179.796 177.584 0.140 0.000 1.186 323 A CA 1.626 53.774 52.037 0.184 0.000 0.620 323 A CB -0.643 18.504 19.000 0.244 0.000 0.822 323 A HN 0.640 nan 8.150 nan 0.000 0.443 324 Q N -1.115 118.744 119.800 0.097 0.000 2.135 324 Q HA -0.234 4.106 4.340 -0.001 0.000 0.204 324 Q C 2.055 178.127 176.000 0.120 0.000 0.981 324 Q CA 1.567 57.433 55.803 0.104 0.000 0.856 324 Q CB -0.161 28.608 28.738 0.052 0.000 0.902 324 Q HN 0.701 nan 8.270 nan 0.000 0.425 325 E N 0.898 121.149 120.200 0.086 0.000 2.153 325 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 325 E C 1.682 178.317 176.600 0.059 0.000 0.988 325 E CA 1.085 57.520 56.400 0.058 0.000 0.811 325 E CB 0.124 29.855 29.700 0.052 0.000 0.746 325 E HN 0.233 nan 8.360 nan 0.000 0.466 326 E N -0.605 119.652 120.200 0.094 0.000 2.072 326 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 326 E C 1.958 178.625 176.600 0.112 0.000 0.985 326 E CA 0.981 57.439 56.400 0.096 0.000 0.801 326 E CB -0.632 29.140 29.700 0.120 0.000 0.750 326 E HN 0.430 nan 8.360 nan 0.000 0.452 327 Y N 1.853 122.165 120.300 0.019 0.000 2.145 327 Y HA -0.195 4.355 4.550 -0.001 0.000 0.286 327 Y C 2.219 178.114 175.900 -0.009 0.000 1.145 327 Y CA 1.025 59.126 58.100 0.001 0.000 1.148 327 Y CB -0.530 37.916 38.460 -0.024 0.000 0.981 327 Y HN -0.207 nan 8.280 nan 0.000 0.507 328 V N 1.128 120.890 119.914 -0.253 0.000 2.332 328 V HA -0.334 3.785 4.120 -0.001 0.000 0.248 328 V C 2.396 178.355 176.094 -0.224 0.000 1.055 328 V CA 2.360 64.461 62.300 -0.332 0.000 1.038 328 V CB -0.655 31.087 31.823 -0.136 0.000 0.651 328 V HN 0.350 nan 8.190 nan 0.000 0.450 329 K N -0.431 119.902 120.400 -0.112 0.000 2.057 329 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 329 K C 2.412 178.955 176.600 -0.095 0.000 1.049 329 K CA 1.142 57.388 56.287 -0.068 0.000 0.931 329 K CB -0.187 32.304 32.500 -0.015 0.000 0.714 329 K HN 0.269 nan 8.250 nan 0.000 0.440 330 R N 0.239 120.670 120.500 -0.114 0.000 2.115 330 R HA 0.011 4.350 4.340 -0.001 0.000 0.226 330 R C 2.116 178.270 176.300 -0.244 0.000 1.100 330 R CA 1.129 57.146 56.100 -0.138 0.000 0.980 330 R CB -0.861 29.404 30.300 -0.057 0.000 0.875 330 R HN 0.215 nan 8.270 nan 0.000 0.445 331 A N 1.024 123.654 122.820 -0.317 0.000 1.930 331 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 331 A C 2.324 179.776 177.584 -0.220 0.000 1.175 331 A CA 0.990 52.832 52.037 -0.325 0.000 0.627 331 A CB -0.476 18.236 19.000 -0.480 0.000 0.815 331 A HN 0.181 nan 8.150 nan 0.000 0.443 332 L N -0.902 120.218 121.223 -0.173 0.000 2.056 332 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 332 L C 3.125 179.950 176.870 -0.074 0.000 1.078 332 L CA 0.992 55.778 54.840 -0.089 0.000 0.749 332 L CB -0.569 41.458 42.059 -0.054 0.000 0.901 332 L HN 0.432 nan 8.230 nan 0.000 0.433 333 A N 0.305 123.059 122.820 -0.110 0.000 1.883 333 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 333 A C 2.032 179.381 177.584 -0.392 0.000 1.186 333 A CA 1.929 53.868 52.037 -0.164 0.000 0.624 333 A CB -0.562 18.295 19.000 -0.238 0.000 0.822 333 A HN 0.452 nan 8.150 nan 0.000 0.444 334 N N -0.329 118.097 118.700 -0.456 0.000 2.331 334 N HA -0.082 4.657 4.740 -0.001 0.000 0.180 334 N C 1.920 177.265 175.510 -0.276 0.000 1.019 334 N CA 1.223 53.917 53.050 -0.594 0.000 0.881 334 N CB -0.231 37.502 38.487 -1.256 0.000 0.972 334 N HN 0.490 nan 8.380 nan 0.000 0.435 335 S N 0.896 116.529 115.700 -0.113 0.000 2.383 335 S HA 0.060 4.530 4.470 -0.001 0.000 0.227 335 S C 1.975 176.620 174.600 0.074 0.000 1.026 335 S CA 0.539 58.800 58.200 0.101 0.000 0.981 335 S CB -0.054 63.186 63.200 0.066 0.000 0.818 335 S HN 0.200 nan 8.310 nan 0.000 0.472 336 L N 0.878 122.127 121.223 0.043 0.000 2.109 336 L HA 0.024 4.363 4.340 -0.001 0.000 0.207 336 L C 2.951 179.884 176.870 0.105 0.000 1.086 336 L CA 1.068 55.967 54.840 0.097 0.000 0.760 336 L CB -0.688 41.478 42.059 0.178 0.000 0.910 336 L HN 0.398 nan 8.230 nan 0.000 0.437 337 A N 0.112 122.952 122.820 0.033 0.000 1.933 337 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 337 A C 2.295 179.927 177.584 0.080 0.000 1.175 337 A CA 1.646 53.700 52.037 0.028 0.000 0.628 337 A CB -1.129 17.779 19.000 -0.153 0.000 0.814 337 A HN 0.711 nan 8.150 nan 0.000 0.444 338 C N -1.699 117.671 119.300 0.116 0.000 2.546 338 C HA 0.278 4.738 4.460 -0.001 0.000 0.275 338 C C 1.541 176.594 174.990 0.105 0.000 1.393 338 C CA 0.419 59.526 59.018 0.147 0.000 1.703 338 C CB -1.658 26.203 27.740 0.202 0.000 1.710 338 C HN 0.614 nan 8.230 nan 0.000 0.581 339 Q N -0.095 119.760 119.800 0.091 0.000 2.140 339 Q HA 0.264 4.604 4.340 -0.001 0.000 0.227 339 Q C 1.517 177.558 176.000 0.070 0.000 0.798 339 Q CA 0.469 56.315 55.803 0.072 0.000 0.987 339 Q CB 0.918 29.693 28.738 0.063 0.000 1.161 339 Q HN 0.724 nan 8.270 nan 0.000 0.480 340 G N 2.148 110.998 108.800 0.083 0.000 2.160 340 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.251 340 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.251 340 G C 0.507 175.453 174.900 0.076 0.000 1.008 340 G CA 0.670 45.817 45.100 0.078 0.000 0.724 340 G HN 0.265 nan 8.290 nan 0.000 0.514 341 K N -0.900 119.554 120.400 0.090 0.000 2.399 341 K HA 0.235 4.554 4.320 -0.001 0.000 0.204 341 K C 0.385 177.047 176.600 0.104 0.000 1.023 341 K CA -0.601 55.730 56.287 0.074 0.000 1.127 341 K CB 0.604 33.140 32.500 0.059 0.000 0.856 341 K HN 0.413 nan 8.250 nan 0.000 0.514 342 Y N 2.378 122.673 120.300 -0.008 0.000 2.309 342 Y HA 0.126 4.676 4.550 -0.001 0.000 0.327 342 Y C 0.148 176.032 175.900 -0.026 0.000 1.172 342 Y CA -0.087 58.001 58.100 -0.021 0.000 1.280 342 Y CB 0.806 39.249 38.460 -0.028 0.000 1.234 342 Y HN 0.052 nan 8.280 nan 0.000 0.512 343 T N 2.952 117.041 114.554 -0.776 0.000 2.889 343 T HA 0.328 4.678 4.350 -0.001 0.000 0.315 343 T C -2.534 171.670 174.700 -0.827 0.000 1.291 343 T CA -1.845 59.875 62.100 -0.633 0.000 1.028 343 T CB 1.792 70.492 68.868 -0.282 0.000 1.235 343 T HN 0.275 nan 8.240 nan 0.000 0.491 344 P HA 0.045 nan 4.420 nan 0.000 0.226 344 P C 0.649 177.811 177.300 -0.230 0.000 1.146 344 P CA 0.657 63.548 63.100 -0.349 0.000 0.773 344 P CB 0.191 31.782 31.700 -0.183 0.000 0.772 345 S N -0.138 115.428 115.700 -0.222 0.000 2.979 345 S HA 0.386 4.856 4.470 -0.001 0.000 0.210 345 S C 0.815 175.342 174.600 -0.121 0.000 1.364 345 S CA -0.730 57.391 58.200 -0.131 0.000 1.208 345 S CB -1.391 61.749 63.200 -0.099 0.000 1.167 345 S HN 0.088 nan 8.310 nan 0.000 0.519 346 G N 1.433 110.160 108.800 -0.122 0.000 2.707 346 G HA2 0.166 4.126 3.960 -0.001 0.000 0.231 346 G HA3 0.166 4.126 3.960 -0.001 0.000 0.231 346 G C 0.310 175.197 174.900 -0.021 0.000 1.246 346 G CA -0.018 45.051 45.100 -0.052 0.000 0.852 346 G HN 0.711 nan 8.290 nan 0.000 0.584 347 Q N -2.313 117.488 119.800 0.001 0.000 2.452 347 Q HA -0.245 4.094 4.340 -0.001 0.000 0.248 347 Q C 0.727 176.723 176.000 -0.007 0.000 0.874 347 Q CA 1.632 57.437 55.803 0.003 0.000 1.208 347 Q CB -2.329 26.411 28.738 0.002 0.000 1.569 347 Q HN 1.870 nan 8.270 nan 0.000 0.579 348 A N -1.143 121.666 122.820 -0.017 0.000 2.869 348 A HA 0.549 4.869 4.320 -0.001 0.000 0.197 348 A C 0.636 178.204 177.584 -0.026 0.000 0.953 348 A CA 0.173 52.199 52.037 -0.019 0.000 1.218 348 A CB 0.185 19.171 19.000 -0.022 0.000 1.249 348 A HN 0.414 nan 8.150 nan 0.000 0.512 349 G N -1.139 107.647 108.800 -0.023 0.000 2.442 349 G HA2 0.583 4.542 3.960 -0.001 0.000 0.249 349 G HA3 0.583 4.542 3.960 -0.001 0.000 0.249 349 G C 0.571 175.462 174.900 -0.015 0.000 1.263 349 G CA 0.607 45.691 45.100 -0.026 0.000 0.846 349 G HN 1.348 nan 8.290 nan 0.000 0.555 350 A N 1.372 124.182 122.820 -0.016 0.000 1.485 350 A HA 0.681 5.001 4.320 -0.001 0.000 0.211 350 A C 1.185 178.764 177.584 -0.009 0.000 1.759 350 A CA 0.894 52.925 52.037 -0.009 0.000 1.385 350 A CB -0.493 18.501 19.000 -0.010 0.000 1.293 350 A HN 1.880 nan 8.150 nan 0.000 0.400 351 A N 0.688 123.501 122.820 -0.012 0.000 2.395 351 A HA 0.724 5.044 4.320 -0.001 0.000 0.286 351 A C 0.290 177.869 177.584 -0.009 0.000 1.193 351 A CA 0.795 52.827 52.037 -0.010 0.000 0.852 351 A CB -0.646 18.347 19.000 -0.012 0.000 1.118 351 A HN 2.009 nan 8.150 nan 0.000 0.524 352 A N 1.954 124.773 122.820 -0.003 0.000 2.529 352 A HA 0.843 5.163 4.320 -0.001 0.000 0.296 352 A C 0.242 177.830 177.584 0.007 0.000 1.205 352 A CA 0.112 52.150 52.037 0.001 0.000 0.671 352 A CB 0.120 19.122 19.000 0.003 0.000 1.301 352 A HN 2.430 nan 8.150 nan 0.000 0.450 353 S N -0.883 114.824 115.700 0.012 0.000 3.416 353 S HA -0.126 4.344 4.470 -0.001 0.000 0.534 353 S C 0.237 174.847 174.600 0.018 0.000 0.664 353 S CA 1.460 59.670 58.200 0.016 0.000 1.377 353 S CB -0.586 62.623 63.200 0.014 0.000 1.037 353 S HN 1.440 nan 8.310 nan 0.000 0.845 354 E N 3.263 123.477 120.200 0.024 0.000 2.645 354 E HA 0.480 4.829 4.350 -0.001 0.000 0.198 354 E C 0.852 177.474 176.600 0.037 0.000 1.091 354 E CA 0.725 57.141 56.400 0.026 0.000 1.096 354 E CB -0.077 29.638 29.700 0.026 0.000 2.013 354 E HN 0.630 nan 8.360 nan 0.000 0.537 355 S N -0.052 115.677 115.700 0.049 0.000 2.612 355 S HA 0.206 4.676 4.470 -0.001 0.000 0.253 355 S C 0.592 175.237 174.600 0.076 0.000 1.346 355 S CA 0.508 58.750 58.200 0.071 0.000 0.976 355 S CB 0.630 63.882 63.200 0.086 0.000 0.949 355 S HN 0.408 nan 8.310 nan 0.000 0.584 356 L N -0.955 120.336 121.223 0.112 0.000 4.379 356 L HA 0.401 4.740 4.340 -0.001 0.000 0.437 356 L C -0.089 176.901 176.870 0.201 0.000 0.984 356 L CA 0.033 54.942 54.840 0.115 0.000 1.693 356 L CB -0.164 41.942 42.059 0.079 0.000 1.966 356 L HN 0.675 nan 8.230 nan 0.000 0.629 357 F N 3.813 123.779 119.950 0.027 0.000 2.685 357 F HA 0.386 4.913 4.527 -0.001 0.000 0.349 357 F C -0.006 175.819 175.800 0.041 0.000 1.294 357 F CA -0.620 57.399 58.000 0.032 0.000 1.201 357 F CB -0.067 38.951 39.000 0.029 0.000 1.615 357 F HN 0.140 nan 8.300 nan 0.000 0.674 358 I N 0.316 120.979 120.570 0.155 0.000 3.343 358 I HA 0.589 4.759 4.170 -0.001 0.000 0.315 358 I C -0.895 175.250 176.117 0.048 0.000 1.153 358 I CA -1.287 60.026 61.300 0.022 0.000 0.952 358 I CB 1.917 39.946 38.000 0.048 0.000 1.287 358 I HN -0.078 nan 8.210 nan 0.000 0.472 359 S N 0.885 116.613 115.700 0.047 0.000 2.673 359 S HA 0.327 4.796 4.470 -0.001 0.000 0.256 359 S C 0.081 174.729 174.600 0.080 0.000 1.141 359 S CA -0.509 57.723 58.200 0.053 0.000 1.109 359 S CB 0.061 63.307 63.200 0.077 0.000 1.101 359 S HN 0.833 nan 8.310 nan 0.000 0.471 360 N N 3.055 121.709 118.700 -0.077 0.000 2.381 360 N HA -0.085 4.654 4.740 -0.001 0.000 0.182 360 N C 1.157 176.692 175.510 0.042 0.000 1.025 360 N CA 1.470 54.502 53.050 -0.030 0.000 0.888 360 N CB -0.139 38.230 38.487 -0.197 0.000 0.965 360 N HN 0.714 nan 8.380 nan 0.000 0.438 361 H N -0.892 118.275 119.070 0.162 0.000 2.559 361 H HA 0.168 4.724 4.556 -0.001 0.000 0.273 361 H C 1.241 176.623 175.328 0.091 0.000 1.000 361 H CA 0.889 57.007 56.048 0.116 0.000 1.195 361 H CB -0.153 29.654 29.762 0.075 0.000 1.368 361 H HN 0.355 nan 8.280 nan 0.000 0.592 362 A N -0.065 122.846 122.820 0.152 0.000 2.251 362 A HA 0.134 4.454 4.320 -0.001 0.000 0.209 362 A C 0.043 177.474 177.584 -0.255 0.000 1.187 362 A CA -0.009 51.990 52.037 -0.063 0.000 0.823 362 A CB -0.177 18.720 19.000 -0.171 0.000 0.846 362 A HN 0.156 nan 8.150 nan 0.000 0.486 363 Y N 0.000 120.334 120.300 0.057 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 363 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758