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 2h5l_1_G DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIDPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.324 176.300 0.040 0.000 2.045 2 D CA 0.000 54.006 54.000 0.011 0.000 0.868 2 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 3 K N 0.681 121.113 120.400 0.052 0.000 2.233 3 K HA 0.457 4.776 4.320 -0.001 0.000 0.239 3 K C -0.102 176.588 176.600 0.150 0.000 1.064 3 K CA -0.462 55.899 56.287 0.122 0.000 0.884 3 K CB -0.045 32.537 32.500 0.136 0.000 1.166 3 K HN 0.177 nan 8.250 nan 0.000 0.512 4 L N 0.284 121.643 121.223 0.227 0.000 2.472 4 L HA 0.075 4.414 4.340 -0.001 0.000 0.273 4 L C -1.416 175.566 176.870 0.185 0.000 1.254 4 L CA -0.423 54.512 54.840 0.158 0.000 0.823 4 L CB -0.858 41.288 42.059 0.146 0.000 1.096 4 L HN 0.558 nan 8.230 nan 0.000 0.521 5 P HA 0.027 nan 4.420 nan 0.000 0.230 5 P C -0.669 176.636 177.300 0.009 0.000 1.168 5 P CA 1.068 64.212 63.100 0.074 0.000 0.793 5 P CB 0.146 31.875 31.700 0.049 0.000 0.851 6 Y N -1.816 118.325 120.300 -0.265 0.000 2.891 6 Y HA 0.608 5.157 4.550 -0.001 0.000 0.361 6 Y C -2.057 173.623 175.900 -0.368 0.000 1.255 6 Y CA -2.124 55.469 58.100 -0.844 0.000 1.103 6 Y CB 0.179 38.329 38.460 -0.515 0.000 1.454 6 Y HN -0.170 nan 8.280 nan 0.000 0.449 7 K N 0.929 121.317 120.400 -0.019 0.000 2.575 7 K HA 0.694 5.013 4.320 -0.001 0.000 0.255 7 K C -1.793 175.029 176.600 0.370 0.000 0.953 7 K CA -0.202 56.206 56.287 0.202 0.000 0.840 7 K CB 2.035 34.720 32.500 0.308 0.000 1.303 7 K HN 1.427 nan 8.250 nan 0.000 0.438 8 V N -1.214 118.892 119.914 0.319 0.000 3.105 8 V HA 0.877 4.997 4.120 -0.001 0.000 0.311 8 V C 0.783 176.961 176.094 0.140 0.000 1.287 8 V CA -0.276 62.203 62.300 0.299 0.000 1.066 8 V CB 1.325 33.274 31.823 0.210 0.000 1.105 8 V HN 0.819 nan 8.190 nan 0.000 0.462 9 A N -0.176 122.745 122.820 0.170 0.000 1.898 9 A HA 0.257 4.576 4.320 -0.001 0.000 0.214 9 A C 0.792 178.395 177.584 0.031 0.000 1.183 9 A CA 1.972 54.034 52.037 0.041 0.000 0.622 9 A CB -0.479 18.613 19.000 0.155 0.000 0.824 9 A HN 1.168 nan 8.150 nan 0.000 0.444 10 D N -2.265 118.185 120.400 0.083 0.000 2.688 10 D HA 0.200 4.840 4.640 -0.001 0.000 0.210 10 D C -0.334 176.019 176.300 0.088 0.000 1.333 10 D CA -0.526 53.519 54.000 0.075 0.000 0.920 10 D CB 0.630 41.476 40.800 0.076 0.000 1.554 10 D HN -0.017 nan 8.370 nan 0.000 0.579 11 I N 2.729 123.351 120.570 0.087 0.000 3.444 11 I HA 0.207 4.376 4.170 -0.001 0.000 0.287 11 I C 1.852 178.004 176.117 0.058 0.000 1.302 11 I CA 0.822 62.158 61.300 0.060 0.000 1.368 11 I CB 0.280 38.330 38.000 0.083 0.000 1.048 11 I HN 0.557 nan 8.210 nan 0.000 0.487 12 G N 0.078 108.922 108.800 0.074 0.000 2.679 12 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.212 12 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.212 12 G C 1.240 176.208 174.900 0.115 0.000 1.137 12 G CA 0.122 45.269 45.100 0.078 0.000 0.787 12 G HN 0.286 nan 8.290 nan 0.000 0.534 13 L N 0.798 122.104 121.223 0.139 0.000 2.509 13 L HA 0.351 4.690 4.340 -0.001 0.000 0.222 13 L C 2.887 179.865 176.870 0.179 0.000 1.123 13 L CA 0.450 55.424 54.840 0.224 0.000 0.856 13 L CB -0.639 41.563 42.059 0.239 0.000 0.985 13 L HN 0.240 nan 8.230 nan 0.000 0.456 14 A N 0.226 123.097 122.820 0.085 0.000 1.903 14 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 14 A C 2.562 180.175 177.584 0.049 0.000 1.191 14 A CA 2.132 54.183 52.037 0.023 0.000 0.638 14 A CB -0.757 18.235 19.000 -0.013 0.000 0.823 14 A HN 0.391 nan 8.150 nan 0.000 0.451 15 A N -1.502 121.377 122.820 0.098 0.000 1.865 15 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 15 A C 2.019 179.717 177.584 0.190 0.000 1.191 15 A CA 1.934 54.039 52.037 0.114 0.000 0.623 15 A CB -1.062 18.006 19.000 0.113 0.000 0.826 15 A HN 0.972 nan 8.150 nan 0.000 0.444 16 W N 0.930 122.256 121.300 0.043 0.000 2.358 16 W HA -0.028 4.632 4.660 -0.001 0.000 0.303 16 W C 2.166 178.726 176.519 0.068 0.000 1.208 16 W CA 1.492 58.882 57.345 0.075 0.000 1.274 16 W CB -0.937 28.592 29.460 0.115 0.000 1.138 16 W HN 0.236 nan 8.180 nan 0.000 0.515 17 G N 0.467 109.213 108.800 -0.091 0.000 2.450 17 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.220 17 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.220 17 G C 1.580 176.296 174.900 -0.307 0.000 1.130 17 G CA 1.249 46.069 45.100 -0.467 0.000 0.760 17 G HN 0.234 nan 8.290 nan 0.000 0.557 18 R N 1.034 121.462 120.500 -0.119 0.000 2.115 18 R HA 0.072 4.411 4.340 -0.001 0.000 0.230 18 R C 2.382 178.656 176.300 -0.044 0.000 1.111 18 R CA 1.285 57.336 56.100 -0.080 0.000 0.976 18 R CB -0.378 29.902 30.300 -0.033 0.000 0.870 18 R HN 0.330 nan 8.270 nan 0.000 0.445 19 K N -0.328 120.084 120.400 0.020 0.000 2.097 19 K HA 0.001 4.320 4.320 -0.001 0.000 0.205 19 K C 2.022 178.637 176.600 0.025 0.000 1.050 19 K CA 1.283 57.609 56.287 0.064 0.000 0.938 19 K CB -0.180 32.424 32.500 0.173 0.000 0.718 19 K HN 0.222 nan 8.250 nan 0.000 0.442 20 A N 1.412 124.203 122.820 -0.049 0.000 1.902 20 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 20 A C 2.100 179.621 177.584 -0.106 0.000 1.181 20 A CA 1.201 53.180 52.037 -0.098 0.000 0.623 20 A CB -0.449 18.365 19.000 -0.310 0.000 0.818 20 A HN 0.102 nan 8.150 nan 0.000 0.443 21 L N 0.004 121.139 121.223 -0.146 0.000 2.141 21 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 21 L C 1.852 178.688 176.870 -0.056 0.000 1.094 21 L CA 1.822 56.593 54.840 -0.114 0.000 0.763 21 L CB -0.511 41.467 42.059 -0.135 0.000 0.908 21 L HN 0.309 nan 8.230 nan 0.000 0.437 22 D N -0.558 119.820 120.400 -0.036 0.000 2.097 22 D HA -0.151 4.488 4.640 -0.001 0.000 0.195 22 D C 2.331 178.635 176.300 0.006 0.000 0.989 22 D CA 1.388 55.382 54.000 -0.010 0.000 0.827 22 D CB -0.094 40.708 40.800 0.004 0.000 0.966 22 D HN 0.264 nan 8.370 nan 0.000 0.456 23 I N 1.133 121.713 120.570 0.016 0.000 2.252 23 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 23 I C 2.451 178.589 176.117 0.034 0.000 1.102 23 I CA 0.968 62.287 61.300 0.032 0.000 1.385 23 I CB -0.206 37.823 38.000 0.048 0.000 1.064 23 I HN -0.091 nan 8.210 nan 0.000 0.414 24 A N 0.480 123.312 122.820 0.020 0.000 1.873 24 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 24 A C 2.229 179.836 177.584 0.039 0.000 1.193 24 A CA 2.084 54.140 52.037 0.030 0.000 0.629 24 A CB -0.779 18.222 19.000 0.002 0.000 0.826 24 A HN 0.456 nan 8.150 nan 0.000 0.447 25 E N -0.562 119.648 120.200 0.017 0.000 2.097 25 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 25 E C 1.823 178.442 176.600 0.032 0.000 1.000 25 E CA 1.307 57.717 56.400 0.017 0.000 0.804 25 E CB -0.305 29.394 29.700 -0.001 0.000 0.740 25 E HN 0.755 nan 8.360 nan 0.000 0.454 26 N N 0.027 118.749 118.700 0.037 0.000 2.573 26 N HA -0.132 4.608 4.740 -0.001 0.000 0.187 26 N C 1.112 176.670 175.510 0.080 0.000 1.107 26 N CA 0.282 53.360 53.050 0.045 0.000 0.918 26 N CB 0.297 38.806 38.487 0.037 0.000 0.966 26 N HN 0.085 nan 8.380 nan 0.000 0.448 27 E N -0.264 119.999 120.200 0.106 0.000 2.489 27 E HA 0.122 4.471 4.350 -0.001 0.000 0.204 27 E C -0.215 176.526 176.600 0.236 0.000 1.006 27 E CA 0.218 56.733 56.400 0.192 0.000 0.936 27 E CB 0.596 30.401 29.700 0.175 0.000 1.002 27 E HN 0.427 nan 8.360 nan 0.000 0.488 28 M N 1.091 120.762 119.600 0.118 0.000 2.561 28 M HA 0.279 4.758 4.480 -0.001 0.000 0.266 28 M C -2.172 174.115 176.300 -0.022 0.000 1.080 28 M CA -1.713 53.623 55.300 0.060 0.000 0.993 28 M CB 1.285 33.927 32.600 0.070 0.000 1.303 28 M HN -0.284 nan 8.290 nan 0.000 0.462 29 P HA -0.090 nan 4.420 nan 0.000 0.218 29 P C 1.615 178.731 177.300 -0.307 0.000 1.149 29 P CA 1.377 64.359 63.100 -0.197 0.000 0.817 29 P CB 0.139 31.710 31.700 -0.215 0.000 0.785 30 G N 0.120 108.607 108.800 -0.522 0.000 2.433 30 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.216 30 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.216 30 G C 1.547 176.411 174.900 -0.060 0.000 1.186 30 G CA 0.537 45.457 45.100 -0.300 0.000 0.779 30 G HN 0.216 nan 8.290 nan 0.000 0.543 31 L N -0.108 121.113 121.223 -0.003 0.000 2.017 31 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 31 L C 3.098 179.974 176.870 0.010 0.000 1.073 31 L CA 0.854 55.714 54.840 0.034 0.000 0.745 31 L CB -0.335 41.758 42.059 0.056 0.000 0.894 31 L HN 0.169 nan 8.230 nan 0.000 0.432 32 M N -0.624 118.967 119.600 -0.016 0.000 2.159 32 M HA -0.212 4.267 4.480 -0.001 0.000 0.263 32 M C 2.305 178.591 176.300 -0.023 0.000 1.063 32 M CA 1.591 56.880 55.300 -0.018 0.000 1.110 32 M CB -1.323 31.262 32.600 -0.025 0.000 1.374 32 M HN 0.156 nan 8.290 nan 0.000 0.411 33 R N -0.010 120.465 120.500 -0.041 0.000 2.115 33 R HA -0.043 4.296 4.340 -0.001 0.000 0.230 33 R C 2.000 178.295 176.300 -0.008 0.000 1.111 33 R CA 1.148 57.223 56.100 -0.043 0.000 0.976 33 R CB -0.075 30.186 30.300 -0.065 0.000 0.870 33 R HN 0.126 nan 8.270 nan 0.000 0.445 34 M N 0.122 119.756 119.600 0.055 0.000 2.175 34 M HA -0.069 4.411 4.480 -0.001 0.000 0.264 34 M C 2.111 178.515 176.300 0.172 0.000 1.063 34 M CA 1.571 56.984 55.300 0.189 0.000 1.119 34 M CB -0.737 31.968 32.600 0.175 0.000 1.377 34 M HN 0.177 nan 8.290 nan 0.000 0.415 35 R N -0.040 120.503 120.500 0.072 0.000 2.066 35 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 35 R C 2.151 178.455 176.300 0.006 0.000 1.131 35 R CA 1.309 57.436 56.100 0.046 0.000 0.955 35 R CB -0.125 30.184 30.300 0.014 0.000 0.851 35 R HN 0.456 nan 8.270 nan 0.000 0.432 36 E N 0.094 120.277 120.200 -0.029 0.000 2.070 36 E HA -0.258 4.091 4.350 -0.001 0.000 0.197 36 E C 1.972 178.499 176.600 -0.121 0.000 1.004 36 E CA 1.958 58.321 56.400 -0.062 0.000 0.805 36 E CB -0.050 29.610 29.700 -0.066 0.000 0.744 36 E HN 0.344 nan 8.360 nan 0.000 0.451 37 M N -1.062 118.403 119.600 -0.226 0.000 2.288 37 M HA -0.071 4.408 4.480 -0.001 0.000 0.266 37 M C 1.045 177.007 176.300 -0.563 0.000 1.072 37 M CA 1.147 56.161 55.300 -0.477 0.000 1.132 37 M CB 0.174 32.303 32.600 -0.785 0.000 1.386 37 M HN 0.091 nan 8.290 nan 0.000 0.432 38 Y N -1.113 119.191 120.300 0.007 0.000 2.467 38 Y HA 0.308 4.857 4.550 -0.001 0.000 0.250 38 Y C 2.306 178.210 175.900 0.006 0.000 1.155 38 Y CA -0.232 57.875 58.100 0.010 0.000 1.249 38 Y CB -0.297 38.172 38.460 0.015 0.000 1.146 38 Y HN 0.075 nan 8.280 nan 0.000 0.524 39 S N 0.509 116.264 115.700 0.092 0.000 2.370 39 S HA -0.241 4.229 4.470 -0.001 0.000 0.226 39 S C 2.357 176.988 174.600 0.051 0.000 1.033 39 S CA 1.485 59.721 58.200 0.059 0.000 1.011 39 S CB -0.342 62.872 63.200 0.024 0.000 0.852 39 S HN 0.572 nan 8.310 nan 0.000 0.457 40 A N 1.350 124.192 122.820 0.037 0.000 1.855 40 A HA -0.053 4.266 4.320 -0.001 0.000 0.215 40 A C 2.297 179.913 177.584 0.053 0.000 1.191 40 A CA 1.863 53.919 52.037 0.032 0.000 0.613 40 A CB -0.959 18.049 19.000 0.013 0.000 0.829 40 A HN 0.521 nan 8.150 nan 0.000 0.442 41 S N 0.108 115.856 115.700 0.080 0.000 2.399 41 S HA -0.078 4.391 4.470 -0.001 0.000 0.231 41 S C 0.541 175.202 174.600 0.101 0.000 1.022 41 S CA 0.978 59.239 58.200 0.102 0.000 0.983 41 S CB -0.271 63.026 63.200 0.161 0.000 0.803 41 S HN 0.529 nan 8.310 nan 0.000 0.480 42 K N 0.228 120.693 120.400 0.108 0.000 3.257 42 K HA -0.122 4.197 4.320 -0.001 0.000 0.270 42 K C -2.235 174.415 176.600 0.083 0.000 0.984 42 K CA 0.807 57.143 56.287 0.081 0.000 0.739 42 K CB -1.776 30.759 32.500 0.058 0.000 1.351 42 K HN 0.399 nan 8.250 nan 0.000 0.463 43 P HA -0.156 nan 4.420 nan 0.000 0.221 43 P C 1.087 178.465 177.300 0.129 0.000 1.145 43 P CA 1.014 64.151 63.100 0.062 0.000 0.795 43 P CB 0.145 31.814 31.700 -0.052 0.000 0.775 44 L N -0.881 120.374 121.223 0.054 0.000 2.653 44 L HA 0.129 4.468 4.340 -0.001 0.000 0.231 44 L C 1.134 177.953 176.870 -0.086 0.000 1.153 44 L CA -0.481 54.328 54.840 -0.051 0.000 0.933 44 L CB -0.547 41.419 42.059 -0.155 0.000 1.175 44 L HN -0.041 nan 8.230 nan 0.000 0.473 45 K N 0.859 121.303 120.400 0.074 0.000 2.451 45 K HA 0.238 4.557 4.320 -0.001 0.000 0.280 45 K C 1.045 177.741 176.600 0.160 0.000 1.020 45 K CA 1.037 57.367 56.287 0.071 0.000 1.008 45 K CB 0.556 33.110 32.500 0.089 0.000 0.917 45 K HN 0.149 nan 8.250 nan 0.000 0.478 46 G N 1.398 110.223 108.800 0.042 0.000 2.175 46 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.244 46 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.244 46 G C 0.141 174.943 174.900 -0.163 0.000 0.982 46 G CA -0.041 45.125 45.100 0.110 0.000 0.641 46 G HN 1.049 nan 8.290 nan 0.000 0.527 47 A N 0.245 122.682 122.820 -0.640 0.000 2.310 47 A HA 0.814 5.133 4.320 -0.001 0.000 0.299 47 A C 0.547 177.696 177.584 -0.725 0.000 1.147 47 A CA -0.340 50.952 52.037 -1.241 0.000 0.818 47 A CB 0.527 18.578 19.000 -1.581 0.000 1.096 47 A HN 0.405 nan 8.150 nan 0.000 0.495 48 R N 2.619 122.639 120.500 -0.800 0.000 2.402 48 R HA 0.316 4.655 4.340 -0.001 0.000 0.290 48 R C -1.342 174.446 176.300 -0.854 0.000 1.321 48 R CA -0.162 55.302 56.100 -1.061 0.000 1.283 48 R CB 0.818 30.175 30.300 -1.571 0.000 1.111 48 R HN 0.691 nan 8.270 nan 0.000 0.578 49 I N 2.217 122.559 120.570 -0.379 0.000 2.379 49 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 49 I C 0.585 176.754 176.117 0.087 0.000 1.063 49 I CA -0.103 61.105 61.300 -0.153 0.000 1.351 49 I CB 1.287 39.237 38.000 -0.083 0.000 1.410 49 I HN 0.448 nan 8.210 nan 0.000 0.505 50 A N 5.668 128.476 122.820 -0.021 0.000 2.252 50 A HA 0.712 5.032 4.320 -0.001 0.000 0.309 50 A C 0.310 177.664 177.584 -0.383 0.000 1.285 50 A CA -0.354 51.645 52.037 -0.065 0.000 0.900 50 A CB 0.402 19.359 19.000 -0.072 0.000 1.157 50 A HN 0.812 nan 8.150 nan 0.000 0.536 51 G N -0.122 108.224 108.800 -0.757 0.000 2.416 51 G HA2 0.488 4.447 3.960 -0.001 0.000 0.329 51 G HA3 0.488 4.447 3.960 -0.001 0.000 0.329 51 G C -0.895 173.143 174.900 -1.438 0.000 1.173 51 G CA -0.365 43.791 45.100 -1.574 0.000 0.929 51 G HN 1.059 nan 8.290 nan 0.000 0.475 52 C N 3.892 122.613 119.300 -0.966 0.000 2.654 52 C HA 0.796 5.255 4.460 -0.001 0.000 0.315 52 C C -0.712 174.071 174.990 -0.345 0.000 1.054 52 C CA -0.624 58.045 59.018 -0.583 0.000 1.419 52 C CB -1.549 25.971 27.740 -0.367 0.000 1.889 52 C HN 0.729 nan 8.230 nan 0.000 0.447 53 L N 6.295 127.425 121.223 -0.155 0.000 2.549 53 L HA 0.494 4.833 4.340 -0.001 0.000 0.259 53 L C -0.409 176.618 176.870 0.260 0.000 0.934 53 L CA -0.393 54.516 54.840 0.114 0.000 0.865 53 L CB 1.614 43.894 42.059 0.368 0.000 1.352 53 L HN 0.667 nan 8.230 nan 0.000 0.410 54 H N 3.794 123.003 119.070 0.232 0.000 3.193 54 H HA -0.126 4.429 4.556 -0.001 0.000 0.306 54 H C -0.014 175.444 175.328 0.216 0.000 0.960 54 H CA 0.380 56.550 56.048 0.203 0.000 1.375 54 H CB 0.442 30.294 29.762 0.149 0.000 1.321 54 H HN 0.412 nan 8.280 nan 0.000 0.578 55 M N 4.528 124.294 119.600 0.278 0.000 2.664 55 M HA 0.086 4.565 4.480 -0.001 0.000 0.332 55 M C -0.192 176.176 176.300 0.112 0.000 1.354 55 M CA -0.222 55.175 55.300 0.163 0.000 1.399 55 M CB -0.399 32.301 32.600 0.166 0.000 1.224 55 M HN 0.676 nan 8.290 nan 0.000 0.479 56 T N -0.441 114.164 114.554 0.085 0.000 2.905 56 T HA 0.513 4.862 4.350 -0.001 0.000 0.283 56 T C 0.968 175.655 174.700 -0.022 0.000 1.031 56 T CA -0.922 61.217 62.100 0.066 0.000 1.002 56 T CB 0.817 69.750 68.868 0.108 0.000 1.200 56 T HN 0.141 nan 8.240 nan 0.000 0.560 57 V N 1.115 121.003 119.914 -0.045 0.000 2.392 57 V HA -0.126 3.993 4.120 -0.001 0.000 0.249 57 V C 2.632 178.697 176.094 -0.048 0.000 1.059 57 V CA 2.177 64.405 62.300 -0.121 0.000 1.051 57 V CB -1.143 30.600 31.823 -0.134 0.000 0.658 57 V HN 0.868 nan 8.190 nan 0.000 0.455 58 E N -0.173 120.065 120.200 0.063 0.000 2.107 58 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 58 E C 2.253 178.963 176.600 0.182 0.000 0.982 58 E CA 1.498 58.017 56.400 0.198 0.000 0.809 58 E CB -0.606 29.276 29.700 0.303 0.000 0.756 58 E HN 0.494 nan 8.360 nan 0.000 0.459 59 T N 0.329 114.917 114.554 0.058 0.000 2.962 59 T HA -0.037 4.313 4.350 -0.001 0.000 0.270 59 T C 1.787 176.193 174.700 -0.489 0.000 1.088 59 T CA 0.939 62.842 62.100 -0.329 0.000 1.127 59 T CB -0.158 68.591 68.868 -0.198 0.000 0.883 59 T HN 0.268 nan 8.240 nan 0.000 0.493 60 A N 0.882 123.518 122.820 -0.306 0.000 1.897 60 A HA 0.020 4.339 4.320 -0.001 0.000 0.215 60 A C 2.486 179.901 177.584 -0.281 0.000 1.181 60 A CA 0.964 52.808 52.037 -0.322 0.000 0.620 60 A CB -0.794 18.062 19.000 -0.241 0.000 0.821 60 A HN 0.355 nan 8.150 nan 0.000 0.443 61 V N 0.027 119.829 119.914 -0.187 0.000 2.515 61 V HA -0.205 3.914 4.120 -0.001 0.000 0.250 61 V C 2.477 178.469 176.094 -0.171 0.000 1.058 61 V CA 1.822 64.046 62.300 -0.128 0.000 1.064 61 V CB -0.755 31.048 31.823 -0.033 0.000 0.675 61 V HN 0.617 nan 8.190 nan 0.000 0.461 62 L N 0.227 121.278 121.223 -0.286 0.000 2.005 62 L HA -0.095 4.245 4.340 -0.001 0.000 0.207 62 L C 2.194 178.827 176.870 -0.394 0.000 1.072 62 L CA 1.875 56.485 54.840 -0.384 0.000 0.744 62 L CB -0.561 41.012 42.059 -0.810 0.000 0.895 62 L HN 0.198 nan 8.230 nan 0.000 0.433 63 I N 0.035 120.257 120.570 -0.581 0.000 2.118 63 I HA -0.336 3.833 4.170 -0.001 0.000 0.241 63 I C 2.454 178.407 176.117 -0.274 0.000 1.070 63 I CA 1.904 62.877 61.300 -0.545 0.000 1.327 63 I CB -0.547 37.046 38.000 -0.678 0.000 1.034 63 I HN 0.387 nan 8.210 nan 0.000 0.405 64 E N -0.058 120.002 120.200 -0.233 0.000 2.265 64 E HA -0.169 4.181 4.350 -0.001 0.000 0.196 64 E C 2.108 178.648 176.600 -0.100 0.000 0.996 64 E CA 1.608 57.922 56.400 -0.142 0.000 0.832 64 E CB -0.193 29.431 29.700 -0.127 0.000 0.756 64 E HN 0.549 nan 8.360 nan 0.000 0.491 65 T N 1.520 116.010 114.554 -0.107 0.000 2.851 65 T HA -0.026 4.323 4.350 -0.001 0.000 0.262 65 T C 2.018 176.689 174.700 -0.048 0.000 1.043 65 T CA 0.480 62.545 62.100 -0.058 0.000 1.140 65 T CB -0.063 68.778 68.868 -0.045 0.000 0.872 65 T HN 0.091 nan 8.240 nan 0.000 0.446 66 L N 0.839 122.016 121.223 -0.076 0.000 2.083 66 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 66 L C 2.616 179.457 176.870 -0.049 0.000 1.083 66 L CA 0.934 55.739 54.840 -0.059 0.000 0.752 66 L CB -0.724 41.305 42.059 -0.049 0.000 0.899 66 L HN 0.153 nan 8.230 nan 0.000 0.433 67 V N 0.098 119.982 119.914 -0.050 0.000 2.358 67 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 67 V C 2.697 178.778 176.094 -0.022 0.000 1.047 67 V CA 1.658 63.938 62.300 -0.033 0.000 1.035 67 V CB -0.724 31.076 31.823 -0.038 0.000 0.658 67 V HN 0.471 nan 8.190 nan 0.000 0.452 68 A N -0.596 122.212 122.820 -0.020 0.000 2.125 68 A HA -0.082 4.238 4.320 -0.001 0.000 0.219 68 A C 1.801 179.395 177.584 0.018 0.000 1.156 68 A CA 1.302 53.338 52.037 -0.002 0.000 0.671 68 A CB -0.353 18.646 19.000 -0.002 0.000 0.794 68 A HN 0.450 nan 8.150 nan 0.000 0.459 69 L N -1.117 120.114 121.223 0.013 0.000 2.629 69 L HA 0.316 4.655 4.340 -0.001 0.000 0.230 69 L C 1.584 178.459 176.870 0.009 0.000 1.151 69 L CA 0.951 55.810 54.840 0.030 0.000 0.924 69 L CB -0.245 41.824 42.059 0.016 0.000 1.137 69 L HN 0.554 nan 8.230 nan 0.000 0.457 70 G N -1.329 107.470 108.800 -0.002 0.000 2.157 70 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.248 70 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.248 70 G C 0.560 175.430 174.900 -0.050 0.000 0.979 70 G CA 0.141 45.235 45.100 -0.009 0.000 0.650 70 G HN 0.645 nan 8.290 nan 0.000 0.529 71 A N -0.431 122.342 122.820 -0.079 0.000 2.272 71 A HA 0.737 5.056 4.320 -0.001 0.000 0.275 71 A C 0.280 177.824 177.584 -0.067 0.000 1.096 71 A CA 0.029 51.983 52.037 -0.138 0.000 0.822 71 A CB 0.608 19.515 19.000 -0.155 0.000 1.088 71 A HN 0.392 nan 8.150 nan 0.000 0.495 72 E N -0.245 119.912 120.200 -0.072 0.000 2.185 72 E HA 0.464 4.813 4.350 -0.001 0.000 0.261 72 E C -1.168 175.589 176.600 0.261 0.000 0.879 72 E CA -0.471 55.980 56.400 0.085 0.000 0.756 72 E CB 1.803 31.557 29.700 0.090 0.000 1.152 72 E HN 0.635 nan 8.360 nan 0.000 0.416 73 V N 1.606 121.703 119.914 0.305 0.000 2.960 73 V HA 0.721 4.840 4.120 -0.001 0.000 0.315 73 V C -1.111 175.129 176.094 0.245 0.000 1.087 73 V CA -0.797 61.730 62.300 0.379 0.000 0.982 73 V CB 2.074 34.099 31.823 0.337 0.000 1.039 73 V HN 0.623 nan 8.190 nan 0.000 0.437 74 R N 3.743 124.356 120.500 0.187 0.000 2.502 74 R HA 0.393 4.732 4.340 -0.001 0.000 0.298 74 R C -1.359 175.038 176.300 0.163 0.000 1.018 74 R CA -0.399 55.723 56.100 0.037 0.000 0.899 74 R CB 1.932 32.001 30.300 -0.385 0.000 1.181 74 R HN 0.886 nan 8.270 nan 0.000 0.444 75 W N 1.706 123.028 121.300 0.037 0.000 2.594 75 W HA 0.521 5.180 4.660 -0.001 0.000 0.365 75 W C -0.147 176.400 176.519 0.047 0.000 1.196 75 W CA -0.131 57.221 57.345 0.011 0.000 1.258 75 W CB 2.258 31.709 29.460 -0.015 0.000 1.405 75 W HN 0.612 nan 8.180 nan 0.000 0.640 76 S N 0.552 116.269 115.700 0.030 0.000 2.565 76 S HA 0.261 4.730 4.470 -0.001 0.000 0.274 76 S C -1.071 173.528 174.600 -0.001 0.000 1.144 76 S CA -0.795 57.409 58.200 0.006 0.000 0.849 76 S CB 1.482 64.556 63.200 -0.210 0.000 1.103 76 S HN 0.349 nan 8.310 nan 0.000 0.455 77 S N -0.351 115.368 115.700 0.031 0.000 2.632 77 S HA 0.468 4.937 4.470 -0.001 0.000 0.267 77 S C 1.144 175.730 174.600 -0.024 0.000 1.276 77 S CA -0.171 58.065 58.200 0.059 0.000 0.998 77 S CB 0.266 63.532 63.200 0.109 0.000 0.953 77 S HN 1.512 nan 8.310 nan 0.000 0.547 78 C N 1.964 121.234 119.300 -0.050 0.000 2.884 78 C HA 0.557 5.016 4.460 -0.001 0.000 0.287 78 C C 0.351 175.448 174.990 0.177 0.000 1.310 78 C CA -0.980 58.084 59.018 0.077 0.000 1.725 78 C CB -1.923 25.743 27.740 -0.123 0.000 2.060 78 C HN 0.688 nan 8.230 nan 0.000 0.618 79 N N 1.090 119.891 118.700 0.168 0.000 2.264 79 N HA 0.362 5.101 4.740 -0.001 0.000 0.288 79 N C 0.476 176.022 175.510 0.060 0.000 1.094 79 N CA -0.334 52.761 53.050 0.076 0.000 0.817 79 N CB 1.818 40.438 38.487 0.221 0.000 1.604 79 N HN 0.420 nan 8.380 nan 0.000 0.473 80 I N -0.823 119.639 120.570 -0.180 0.000 3.291 80 I HA 0.093 4.262 4.170 -0.001 0.000 0.279 80 I C -0.047 176.020 176.117 -0.083 0.000 1.294 80 I CA 0.841 62.005 61.300 -0.226 0.000 1.428 80 I CB -0.139 37.583 38.000 -0.463 0.000 1.070 80 I HN 0.225 nan 8.210 nan 0.000 0.478 81 F N 1.261 121.251 119.950 0.068 0.000 2.740 81 F HA 0.175 4.701 4.527 -0.001 0.000 0.304 81 F C 2.731 178.600 175.800 0.115 0.000 1.098 81 F CA 0.143 58.195 58.000 0.087 0.000 1.258 81 F CB -0.637 38.413 39.000 0.085 0.000 1.061 81 F HN 0.141 nan 8.300 nan 0.000 0.598 82 S N -0.721 115.178 115.700 0.332 0.000 2.474 82 S HA -0.071 4.398 4.470 -0.001 0.000 0.235 82 S C 0.978 175.724 174.600 0.244 0.000 0.997 82 S CA 0.543 58.921 58.200 0.296 0.000 0.949 82 S CB -1.248 62.237 63.200 0.474 0.000 0.766 82 S HN 0.161 nan 8.310 nan 0.000 0.517 83 T N 2.501 117.188 114.554 0.221 0.000 2.940 83 T HA 0.165 4.514 4.350 -0.001 0.000 0.309 83 T C -0.242 174.564 174.700 0.177 0.000 1.056 83 T CA 0.185 62.400 62.100 0.192 0.000 1.137 83 T CB 0.682 69.654 68.868 0.174 0.000 0.976 83 T HN 0.404 nan 8.240 nan 0.000 0.547 84 Q N 1.670 121.568 119.800 0.162 0.000 2.462 84 Q HA 0.172 4.512 4.340 -0.001 0.000 0.247 84 Q C 0.381 176.501 176.000 0.201 0.000 1.044 84 Q CA -0.481 55.423 55.803 0.168 0.000 0.803 84 Q CB 0.859 29.715 28.738 0.197 0.000 1.190 84 Q HN 0.535 nan 8.270 nan 0.000 0.507 85 D N 1.056 121.562 120.400 0.175 0.000 2.158 85 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 85 D C 1.564 177.968 176.300 0.174 0.000 0.995 85 D CA 1.452 55.558 54.000 0.178 0.000 0.846 85 D CB 0.227 41.133 40.800 0.176 0.000 0.941 85 D HN 0.686 nan 8.370 nan 0.000 0.456 86 H N 0.177 119.172 119.070 -0.125 0.000 2.462 86 H HA 0.207 4.762 4.556 -0.001 0.000 0.292 86 H C 1.842 177.041 175.328 -0.215 0.000 1.049 86 H CA 1.164 57.083 56.048 -0.216 0.000 1.334 86 H CB -0.817 28.571 29.762 -0.624 0.000 1.404 86 H HN 0.072 nan 8.280 nan 0.000 0.544 87 A N 1.573 124.258 122.820 -0.225 0.000 1.897 87 A HA 0.165 4.484 4.320 -0.001 0.000 0.215 87 A C 2.737 180.224 177.584 -0.163 0.000 1.181 87 A CA 1.716 53.553 52.037 -0.333 0.000 0.620 87 A CB -1.021 17.819 19.000 -0.266 0.000 0.821 87 A HN 0.591 nan 8.150 nan 0.000 0.443 88 A N -0.024 122.765 122.820 -0.051 0.000 1.930 88 A HA 0.193 4.512 4.320 -0.001 0.000 0.217 88 A C 2.483 180.015 177.584 -0.086 0.000 1.175 88 A CA 1.947 53.963 52.037 -0.034 0.000 0.627 88 A CB -0.968 18.075 19.000 0.070 0.000 0.815 88 A HN 0.988 nan 8.150 nan 0.000 0.443 89 A N 0.067 122.853 122.820 -0.057 0.000 1.883 89 A HA 0.110 4.429 4.320 -0.001 0.000 0.217 89 A C 2.537 180.034 177.584 -0.145 0.000 1.186 89 A CA 2.282 54.267 52.037 -0.088 0.000 0.624 89 A CB -1.143 17.855 19.000 -0.004 0.000 0.822 89 A HN 1.096 nan 8.150 nan 0.000 0.444 90 A N -0.176 122.562 122.820 -0.136 0.000 1.883 90 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 90 A C 2.040 179.524 177.584 -0.167 0.000 1.186 90 A CA 1.779 53.730 52.037 -0.144 0.000 0.624 90 A CB -0.521 18.379 19.000 -0.167 0.000 0.822 90 A HN 0.410 nan 8.150 nan 0.000 0.444 91 I N -0.142 120.316 120.570 -0.187 0.000 2.179 91 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 91 I C 2.957 178.937 176.117 -0.228 0.000 1.088 91 I CA 1.365 62.550 61.300 -0.193 0.000 1.357 91 I CB -1.608 36.274 38.000 -0.197 0.000 1.051 91 I HN 0.373 nan 8.210 nan 0.000 0.409 92 A N 0.875 123.502 122.820 -0.322 0.000 1.858 92 A HA -0.273 4.046 4.320 -0.001 0.000 0.216 92 A C 2.387 179.659 177.584 -0.519 0.000 1.190 92 A CA 2.167 53.846 52.037 -0.597 0.000 0.617 92 A CB -0.685 17.719 19.000 -0.993 0.000 0.827 92 A HN 0.413 nan 8.150 nan 0.000 0.443 93 K N -0.032 120.147 120.400 -0.369 0.000 2.360 93 K HA 0.045 4.364 4.320 -0.001 0.000 0.201 93 K C 1.494 178.012 176.600 -0.137 0.000 1.046 93 K CA 1.185 57.344 56.287 -0.212 0.000 0.945 93 K CB -0.288 32.133 32.500 -0.132 0.000 0.750 93 K HN 0.340 nan 8.250 nan 0.000 0.464 94 A N -0.002 122.731 122.820 -0.145 0.000 2.238 94 A HA 0.263 4.582 4.320 -0.001 0.000 0.208 94 A C 1.407 178.945 177.584 -0.076 0.000 1.177 94 A CA 0.548 52.526 52.037 -0.098 0.000 0.804 94 A CB -0.472 18.466 19.000 -0.104 0.000 0.823 94 A HN 0.562 nan 8.150 nan 0.000 0.482 95 G N -1.120 107.628 108.800 -0.086 0.000 2.175 95 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.244 95 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.244 95 G C 0.059 174.942 174.900 -0.029 0.000 0.982 95 G CA 0.184 45.262 45.100 -0.037 0.000 0.641 95 G HN 0.442 nan 8.290 nan 0.000 0.527 96 I N 3.064 123.594 120.570 -0.067 0.000 2.325 96 I HA 0.322 4.491 4.170 -0.001 0.000 0.291 96 I C -1.739 174.354 176.117 -0.039 0.000 1.019 96 I CA -2.383 58.894 61.300 -0.038 0.000 1.302 96 I CB 1.380 39.343 38.000 -0.062 0.000 1.401 96 I HN -0.124 nan 8.210 nan 0.000 0.485 97 P HA 0.035 nan 4.420 nan 0.000 0.271 97 P C -0.528 176.798 177.300 0.043 0.000 1.380 97 P CA 0.130 63.250 63.100 0.032 0.000 0.992 97 P CB 0.788 32.607 31.700 0.198 0.000 1.230 98 V N 5.467 125.296 119.914 -0.141 0.000 2.459 98 V HA 0.524 4.644 4.120 -0.001 0.000 0.295 98 V C -1.161 174.837 176.094 -0.161 0.000 1.029 98 V CA -0.841 61.471 62.300 0.019 0.000 0.874 98 V CB 0.680 32.508 31.823 0.007 0.000 0.985 98 V HN 0.216 nan 8.190 nan 0.000 0.438 99 F N 6.481 126.539 119.950 0.181 0.000 2.453 99 F HA 0.852 5.378 4.527 -0.001 0.000 0.358 99 F C 0.330 176.266 175.800 0.226 0.000 1.129 99 F CA 0.098 58.245 58.000 0.246 0.000 1.200 99 F CB 1.345 40.402 39.000 0.095 0.000 1.431 99 F HN 0.803 nan 8.300 nan 0.000 0.503 100 A N 2.313 125.370 122.820 0.395 0.000 2.605 100 A HA 0.808 5.127 4.320 -0.001 0.000 0.294 100 A C -2.185 175.633 177.584 0.390 0.000 1.062 100 A CA -0.768 51.413 52.037 0.239 0.000 0.682 100 A CB 1.196 20.293 19.000 0.162 0.000 1.278 100 A HN 0.711 nan 8.150 nan 0.000 0.410 101 W N 0.880 122.296 121.300 0.194 0.000 3.275 101 W HA 0.672 5.332 4.660 -0.001 0.000 0.306 101 W C -1.025 175.609 176.519 0.193 0.000 1.259 101 W CA -0.738 56.709 57.345 0.172 0.000 1.194 101 W CB 0.747 30.300 29.460 0.155 0.000 1.375 101 W HN 0.845 nan 8.180 nan 0.000 0.564 102 K N 1.825 122.441 120.400 0.360 0.000 2.350 102 K HA 0.453 4.772 4.320 -0.001 0.000 0.279 102 K C 0.961 177.807 176.600 0.410 0.000 1.027 102 K CA 0.933 57.401 56.287 0.302 0.000 0.969 102 K CB 0.359 33.020 32.500 0.269 0.000 0.954 102 K HN 1.607 nan 8.250 nan 0.000 0.474 103 G N 2.695 111.739 108.800 0.407 0.000 2.204 103 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 103 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 103 G C -0.449 174.684 174.900 0.388 0.000 1.062 103 G CA 0.275 45.671 45.100 0.494 0.000 0.798 103 G HN 0.722 nan 8.290 nan 0.000 0.496 104 E N 0.047 120.277 120.200 0.049 0.000 2.376 104 E HA 0.556 4.905 4.350 -0.001 0.000 0.254 104 E C 0.944 177.597 176.600 0.088 0.000 1.213 104 E CA 0.099 56.498 56.400 -0.003 0.000 0.945 104 E CB 0.498 29.879 29.700 -0.531 0.000 1.057 104 E HN 0.483 nan 8.360 nan 0.000 0.479 105 T N -2.055 112.583 114.554 0.139 0.000 2.925 105 T HA 0.141 4.490 4.350 -0.001 0.000 0.285 105 T C 0.450 175.193 174.700 0.071 0.000 1.021 105 T CA -0.901 61.257 62.100 0.097 0.000 1.042 105 T CB 1.270 70.218 68.868 0.134 0.000 1.037 105 T HN 0.219 nan 8.240 nan 0.000 0.481 106 D N 1.094 121.503 120.400 0.015 0.000 2.239 106 D HA -0.123 4.517 4.640 -0.001 0.000 0.202 106 D C 1.555 177.922 176.300 0.113 0.000 0.993 106 D CA 1.438 55.447 54.000 0.015 0.000 0.874 106 D CB 0.132 40.913 40.800 -0.031 0.000 0.922 106 D HN 0.706 nan 8.370 nan 0.000 0.464 107 E N 0.628 120.896 120.200 0.114 0.000 2.033 107 E HA -0.101 4.249 4.350 -0.001 0.000 0.189 107 E C 2.099 178.818 176.600 0.199 0.000 0.979 107 E CA 0.800 57.282 56.400 0.137 0.000 0.802 107 E CB -0.164 29.600 29.700 0.107 0.000 0.763 107 E HN 0.457 nan 8.360 nan 0.000 0.449 108 E N -0.060 120.269 120.200 0.214 0.000 2.153 108 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 108 E C 1.929 178.671 176.600 0.236 0.000 0.988 108 E CA 0.997 57.573 56.400 0.294 0.000 0.811 108 E CB -0.452 29.491 29.700 0.405 0.000 0.746 108 E HN 0.316 nan 8.360 nan 0.000 0.466 109 Y N 2.180 122.484 120.300 0.007 0.000 2.081 109 Y HA -0.256 4.293 4.550 -0.001 0.000 0.280 109 Y C 2.237 178.136 175.900 -0.001 0.000 1.163 109 Y CA 1.606 59.668 58.100 -0.064 0.000 1.135 109 Y CB -0.326 38.074 38.460 -0.099 0.000 0.970 109 Y HN 0.006 nan 8.280 nan 0.000 0.498 110 L N -0.857 120.433 121.223 0.111 0.000 2.083 110 L HA -0.235 4.105 4.340 -0.001 0.000 0.209 110 L C 2.269 179.133 176.870 -0.011 0.000 1.083 110 L CA 2.047 56.899 54.840 0.019 0.000 0.752 110 L CB -0.673 41.459 42.059 0.120 0.000 0.899 110 L HN 0.638 nan 8.230 nan 0.000 0.433 111 W N 0.285 121.552 121.300 -0.054 0.000 2.358 111 W HA -0.246 4.413 4.660 -0.001 0.000 0.303 111 W C 2.628 179.081 176.519 -0.109 0.000 1.208 111 W CA 1.922 59.245 57.345 -0.037 0.000 1.274 111 W CB -0.557 28.933 29.460 0.051 0.000 1.138 111 W HN 0.174 nan 8.180 nan 0.000 0.515 112 C N 0.362 119.630 119.300 -0.054 0.000 2.429 112 C HA -0.206 4.253 4.460 -0.001 0.000 0.277 112 C C 2.701 177.399 174.990 -0.488 0.000 1.262 112 C CA 1.263 60.120 59.018 -0.268 0.000 1.733 112 C CB -1.526 26.182 27.740 -0.053 0.000 2.010 112 C HN 0.366 nan 8.230 nan 0.000 0.483 113 I N 0.840 121.135 120.570 -0.458 0.000 2.226 113 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 113 I C 2.585 178.426 176.117 -0.459 0.000 1.100 113 I CA 1.423 62.453 61.300 -0.451 0.000 1.374 113 I CB -0.644 37.107 38.000 -0.415 0.000 1.057 113 I HN 0.389 nan 8.210 nan 0.000 0.413 114 E N 0.563 120.496 120.200 -0.445 0.000 2.204 114 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 114 E C 2.094 178.374 176.600 -0.532 0.000 0.990 114 E CA 0.850 57.003 56.400 -0.412 0.000 0.821 114 E CB -0.182 29.348 29.700 -0.283 0.000 0.750 114 E HN 0.533 nan 8.360 nan 0.000 0.477 115 Q N -0.272 119.031 119.800 -0.827 0.000 2.297 115 Q HA -0.065 4.274 4.340 -0.001 0.000 0.204 115 Q C 2.091 177.555 176.000 -0.893 0.000 0.962 115 Q CA 1.480 56.620 55.803 -1.106 0.000 0.879 115 Q CB -0.257 27.290 28.738 -1.984 0.000 0.947 115 Q HN 0.419 nan 8.270 nan 0.000 0.462 116 T N -2.934 111.229 114.554 -0.652 0.000 3.065 116 T HA 0.141 4.491 4.350 -0.001 0.000 0.252 116 T C 1.860 176.351 174.700 -0.349 0.000 1.099 116 T CA -0.062 61.751 62.100 -0.478 0.000 1.063 116 T CB -0.127 68.528 68.868 -0.354 0.000 0.948 116 T HN 0.115 nan 8.240 nan 0.000 0.506 117 L N 0.042 121.055 121.223 -0.350 0.000 2.201 117 L HA 0.088 4.427 4.340 -0.001 0.000 0.212 117 L C 1.017 177.662 176.870 -0.376 0.000 1.105 117 L CA 0.903 55.534 54.840 -0.348 0.000 0.775 117 L CB -0.611 41.167 42.059 -0.468 0.000 0.913 117 L HN 0.404 nan 8.230 nan 0.000 0.440 118 H N -0.817 118.206 119.070 -0.079 0.000 2.505 118 H HA 0.381 4.936 4.556 -0.001 0.000 0.338 118 H C -0.809 174.502 175.328 -0.028 0.000 1.057 118 H CA -0.651 55.417 56.048 0.034 0.000 1.202 118 H CB 1.473 31.219 29.762 -0.026 0.000 1.466 118 H HN -0.173 nan 8.280 nan 0.000 0.499 119 F N 1.985 121.961 119.950 0.043 0.000 2.461 119 F HA 0.165 4.691 4.527 -0.001 0.000 0.332 119 F C 1.982 177.808 175.800 0.043 0.000 1.073 119 F CA -1.010 57.005 58.000 0.025 0.000 1.017 119 F CB 0.893 39.886 39.000 -0.010 0.000 1.301 119 F HN 0.353 nan 8.300 nan 0.000 0.492 120 K N 0.267 120.796 120.400 0.214 0.000 2.034 120 K HA -0.198 4.121 4.320 -0.001 0.000 0.214 120 K C 0.262 176.936 176.600 0.123 0.000 1.051 120 K CA 2.128 58.494 56.287 0.132 0.000 0.931 120 K CB -0.860 31.706 32.500 0.111 0.000 0.715 120 K HN 0.636 nan 8.250 nan 0.000 0.446 121 D N 0.116 120.596 120.400 0.135 0.000 2.491 121 D HA 0.373 5.012 4.640 -0.001 0.000 0.228 121 D C 0.634 176.987 176.300 0.088 0.000 1.183 121 D CA 0.022 54.077 54.000 0.091 0.000 0.827 121 D CB 0.573 41.412 40.800 0.065 0.000 0.989 121 D HN 0.453 nan 8.370 nan 0.000 0.494 122 G N 0.251 109.131 108.800 0.134 0.000 2.359 122 G HA2 0.163 4.122 3.960 -0.001 0.000 0.314 122 G HA3 0.163 4.122 3.960 -0.001 0.000 0.314 122 G C -3.266 171.742 174.900 0.179 0.000 1.364 122 G CA -1.116 44.059 45.100 0.126 0.000 0.978 122 G HN -0.032 nan 8.290 nan 0.000 0.615 123 P HA 0.452 nan 4.420 nan 0.000 0.274 123 P C 0.707 177.959 177.300 -0.080 0.000 1.256 123 P CA -0.567 62.566 63.100 0.053 0.000 0.795 123 P CB 0.598 32.284 31.700 -0.023 0.000 1.038 124 L N -0.218 120.944 121.223 -0.103 0.000 2.525 124 L HA 0.200 4.539 4.340 -0.001 0.000 0.278 124 L C 0.649 177.370 176.870 -0.249 0.000 1.218 124 L CA -0.049 54.622 54.840 -0.282 0.000 0.878 124 L CB -0.463 41.546 42.059 -0.084 0.000 1.127 124 L HN 0.325 nan 8.230 nan 0.000 0.492 125 N N 2.657 121.165 118.700 -0.320 0.000 2.200 125 N HA 0.299 5.038 4.740 -0.001 0.000 0.224 125 N C -0.558 174.874 175.510 -0.130 0.000 1.179 125 N CA -0.248 52.710 53.050 -0.153 0.000 0.877 125 N CB 0.678 39.119 38.487 -0.076 0.000 1.072 125 N HN 0.573 nan 8.380 nan 0.000 0.519 126 M N 0.682 120.156 119.600 -0.211 0.000 2.471 126 M HA 0.450 4.929 4.480 -0.001 0.000 0.284 126 M C -1.627 174.577 176.300 -0.160 0.000 1.203 126 M CA -0.437 54.762 55.300 -0.167 0.000 0.915 126 M CB 2.433 34.873 32.600 -0.266 0.000 1.734 126 M HN -0.069 nan 8.290 nan 0.000 0.485 127 I N 2.501 122.997 120.570 -0.125 0.000 2.545 127 I HA 0.536 4.705 4.170 -0.001 0.000 0.292 127 I C -1.029 175.000 176.117 -0.146 0.000 1.040 127 I CA -0.780 60.433 61.300 -0.146 0.000 1.068 127 I CB 2.615 40.547 38.000 -0.114 0.000 1.251 127 I HN 0.557 nan 8.210 nan 0.000 0.424 128 L N 5.855 126.954 121.223 -0.207 0.000 2.417 128 L HA 0.475 4.814 4.340 -0.001 0.000 0.259 128 L C -1.317 175.415 176.870 -0.229 0.000 1.023 128 L CA -0.247 54.491 54.840 -0.171 0.000 0.901 128 L CB 0.689 42.669 42.059 -0.132 0.000 1.227 128 L HN 0.499 nan 8.230 nan 0.000 0.454 129 D N 2.111 122.423 120.400 -0.146 0.000 2.272 129 D HA 0.348 4.987 4.640 -0.001 0.000 0.247 129 D C -1.299 174.960 176.300 -0.068 0.000 0.990 129 D CA -0.004 53.915 54.000 -0.136 0.000 0.931 129 D CB 2.173 42.904 40.800 -0.114 0.000 1.195 129 D HN 0.384 nan 8.370 nan 0.000 0.477 130 D N 0.671 121.034 120.400 -0.061 0.000 2.336 130 D HA 0.429 5.068 4.640 -0.001 0.000 0.248 130 D C 0.561 176.850 176.300 -0.017 0.000 1.326 130 D CA -0.269 53.705 54.000 -0.044 0.000 0.973 130 D CB 0.313 41.111 40.800 -0.004 0.000 1.255 130 D HN 0.575 nan 8.370 nan 0.000 0.558 131 G N 2.005 110.819 108.800 0.023 0.000 2.231 131 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.206 131 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.206 131 G C 1.081 176.066 174.900 0.142 0.000 0.996 131 G CA 0.432 45.665 45.100 0.222 0.000 0.645 131 G HN 1.532 nan 8.290 nan 0.000 0.498 132 G N -0.123 108.710 108.800 0.055 0.000 2.162 132 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 132 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 132 G C 0.777 175.694 174.900 0.028 0.000 0.976 132 G CA 1.228 46.341 45.100 0.021 0.000 0.655 132 G HN 0.632 nan 8.290 nan 0.000 0.533 133 D N -0.099 120.337 120.400 0.061 0.000 2.117 133 D HA -0.006 4.634 4.640 -0.001 0.000 0.198 133 D C 2.527 178.811 176.300 -0.026 0.000 0.982 133 D CA 0.993 55.027 54.000 0.057 0.000 0.828 133 D CB -0.151 40.730 40.800 0.136 0.000 0.967 133 D HN 0.444 nan 8.370 nan 0.000 0.464 134 L N 0.694 121.867 121.223 -0.083 0.000 2.027 134 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 134 L C 2.533 179.346 176.870 -0.095 0.000 1.074 134 L CA 1.801 56.558 54.840 -0.139 0.000 0.745 134 L CB -0.480 41.460 42.059 -0.200 0.000 0.898 134 L HN 0.161 nan 8.230 nan 0.000 0.433 135 T N -2.946 111.563 114.554 -0.075 0.000 2.867 135 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 135 T C 1.443 176.123 174.700 -0.033 0.000 1.057 135 T CA 1.921 63.992 62.100 -0.048 0.000 1.136 135 T CB -0.416 68.382 68.868 -0.118 0.000 0.874 135 T HN 0.385 nan 8.240 nan 0.000 0.466 136 N N 0.008 118.682 118.700 -0.044 0.000 2.300 136 N HA 0.174 4.913 4.740 -0.001 0.000 0.179 136 N C 1.647 177.182 175.510 0.042 0.000 1.016 136 N CA 0.682 53.725 53.050 -0.012 0.000 0.876 136 N CB -0.178 38.303 38.487 -0.009 0.000 0.979 136 N HN 0.286 nan 8.380 nan 0.000 0.432 137 L N 0.779 122.007 121.223 0.009 0.000 1.988 137 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 137 L C 1.698 178.587 176.870 0.032 0.000 1.071 137 L CA 1.372 56.212 54.840 -0.001 0.000 0.744 137 L CB -0.373 41.628 42.059 -0.096 0.000 0.893 137 L HN 0.123 nan 8.230 nan 0.000 0.433 138 I N -0.437 120.122 120.570 -0.017 0.000 2.151 138 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 138 I C 2.596 178.767 176.117 0.091 0.000 1.080 138 I CA 1.706 63.011 61.300 0.009 0.000 1.339 138 I CB -1.766 36.225 38.000 -0.014 0.000 1.039 138 I HN 0.407 nan 8.210 nan 0.000 0.409 139 H N 0.731 119.801 119.070 -0.001 0.000 2.352 139 H HA -0.135 4.420 4.556 -0.001 0.000 0.299 139 H C 2.311 177.654 175.328 0.024 0.000 1.097 139 H CA 2.525 58.578 56.048 0.009 0.000 1.311 139 H CB -0.207 29.554 29.762 -0.002 0.000 1.377 139 H HN 0.475 nan 8.280 nan 0.000 0.504 140 T N -3.174 111.471 114.554 0.152 0.000 3.037 140 T HA 0.117 4.466 4.350 -0.001 0.000 0.252 140 T C 1.721 176.471 174.700 0.084 0.000 1.073 140 T CA 0.505 62.662 62.100 0.096 0.000 1.091 140 T CB 0.407 69.321 68.868 0.076 0.000 0.935 140 T HN 0.013 nan 8.240 nan 0.000 0.488 141 K N -0.217 120.270 120.400 0.145 0.000 2.387 141 K HA 0.274 4.593 4.320 -0.001 0.000 0.197 141 K C 0.280 176.940 176.600 0.099 0.000 1.127 141 K CA 0.353 56.737 56.287 0.161 0.000 0.950 141 K CB 0.532 33.206 32.500 0.290 0.000 1.017 141 K HN 0.358 nan 8.250 nan 0.000 0.519 142 H N -0.778 118.281 119.070 -0.018 0.000 2.481 142 H HA 0.269 4.824 4.556 -0.001 0.000 0.273 142 H C -2.175 173.125 175.328 -0.047 0.000 1.145 142 H CA -2.156 53.875 56.048 -0.028 0.000 0.964 142 H CB 0.296 30.035 29.762 -0.039 0.000 1.722 142 H HN 0.052 nan 8.280 nan 0.000 0.573 143 P HA -0.238 nan 4.420 nan 0.000 0.218 143 P C 1.078 178.357 177.300 -0.035 0.000 1.147 143 P CA 1.477 64.556 63.100 -0.035 0.000 0.827 143 P CB 0.379 32.057 31.700 -0.036 0.000 0.778 144 Q N -0.820 118.975 119.800 -0.007 0.000 2.170 144 Q HA -0.095 4.244 4.340 -0.001 0.000 0.203 144 Q C 1.987 177.987 176.000 0.001 0.000 0.976 144 Q CA 1.197 56.998 55.803 -0.003 0.000 0.858 144 Q CB -1.104 27.638 28.738 0.008 0.000 0.907 144 Q HN 0.309 nan 8.270 nan 0.000 0.433 145 L N -0.590 120.640 121.223 0.012 0.000 2.418 145 L HA -0.021 4.318 4.340 -0.001 0.000 0.218 145 L C 1.647 178.492 176.870 -0.042 0.000 1.125 145 L CA -0.102 54.733 54.840 -0.008 0.000 0.835 145 L CB -0.299 41.750 42.059 -0.016 0.000 0.953 145 L HN 0.175 nan 8.230 nan 0.000 0.454 146 L N 0.456 121.637 121.223 -0.070 0.000 2.051 146 L HA -0.280 4.059 4.340 -0.001 0.000 0.214 146 L C 2.779 179.602 176.870 -0.079 0.000 1.076 146 L CA 2.252 57.017 54.840 -0.124 0.000 0.758 146 L CB -0.717 41.215 42.059 -0.212 0.000 0.890 146 L HN 0.447 nan 8.230 nan 0.000 0.433 147 S N -1.844 113.825 115.700 -0.052 0.000 2.562 147 S HA 0.050 4.519 4.470 -0.001 0.000 0.221 147 S C 1.752 176.344 174.600 -0.014 0.000 0.975 147 S CA 0.458 58.641 58.200 -0.029 0.000 0.918 147 S CB -0.270 62.916 63.200 -0.023 0.000 0.772 147 S HN 0.401 nan 8.310 nan 0.000 0.531 148 G N 0.573 109.364 108.800 -0.015 0.000 2.887 148 G HA2 0.343 4.302 3.960 -0.001 0.000 0.211 148 G HA3 0.343 4.302 3.960 -0.001 0.000 0.211 148 G C 0.265 175.167 174.900 0.005 0.000 1.152 148 G CA -0.383 44.715 45.100 -0.003 0.000 0.769 148 G HN 0.525 nan 8.290 nan 0.000 0.541 149 I N 0.862 121.428 120.570 -0.007 0.000 2.352 149 I HA 0.240 4.409 4.170 -0.001 0.000 0.290 149 I C 1.606 177.747 176.117 0.042 0.000 1.036 149 I CA -0.405 60.896 61.300 0.001 0.000 1.336 149 I CB 1.704 39.692 38.000 -0.020 0.000 1.407 149 I HN -0.002 nan 8.210 nan 0.000 0.497 150 R N 4.510 125.070 120.500 0.100 0.000 2.148 150 R HA 0.139 4.478 4.340 -0.001 0.000 0.223 150 R C 0.594 176.944 176.300 0.083 0.000 1.088 150 R CA 0.776 56.949 56.100 0.121 0.000 0.985 150 R CB 0.245 30.703 30.300 0.263 0.000 0.880 150 R HN 0.885 nan 8.270 nan 0.000 0.451 151 G N -0.787 108.049 108.800 0.060 0.000 2.489 151 G HA2 0.365 4.324 3.960 -0.001 0.000 0.291 151 G HA3 0.365 4.324 3.960 -0.001 0.000 0.291 151 G C -1.487 173.405 174.900 -0.013 0.000 1.487 151 G CA -0.871 44.242 45.100 0.022 0.000 0.795 151 G HN 0.039 nan 8.290 nan 0.000 0.513 152 I N 0.076 120.628 120.570 -0.030 0.000 2.750 152 I HA 0.679 4.848 4.170 -0.001 0.000 0.308 152 I C 0.062 176.135 176.117 -0.073 0.000 1.016 152 I CA -0.985 60.283 61.300 -0.054 0.000 1.098 152 I CB 2.334 40.302 38.000 -0.054 0.000 1.279 152 I HN 0.395 nan 8.210 nan 0.000 0.454 153 S N 2.920 118.575 115.700 -0.075 0.000 2.746 153 S HA 0.305 4.774 4.470 -0.001 0.000 0.273 153 S C -0.895 173.674 174.600 -0.052 0.000 1.172 153 S CA -0.473 57.691 58.200 -0.061 0.000 1.116 153 S CB 0.444 63.617 63.200 -0.045 0.000 1.057 153 S HN 0.575 nan 8.310 nan 0.000 0.483 154 E N 2.393 122.560 120.200 -0.056 0.000 2.204 154 E HA 0.431 4.780 4.350 -0.001 0.000 0.276 154 E C 0.503 177.097 176.600 -0.009 0.000 0.974 154 E CA -0.464 55.908 56.400 -0.046 0.000 0.815 154 E CB 0.974 30.628 29.700 -0.078 0.000 1.119 154 E HN 0.713 nan 8.360 nan 0.000 0.393 155 E N 1.703 121.907 120.200 0.007 0.000 2.641 155 E HA 0.146 4.496 4.350 -0.001 0.000 0.224 155 E C -0.160 176.442 176.600 0.004 0.000 0.951 155 E CA -0.346 56.074 56.400 0.035 0.000 1.102 155 E CB 0.756 30.509 29.700 0.088 0.000 1.091 155 E HN 0.293 nan 8.360 nan 0.000 0.507 156 T N 0.463 114.994 114.554 -0.039 0.000 2.867 156 T HA 0.175 4.524 4.350 -0.001 0.000 0.282 156 T C 0.967 175.662 174.700 -0.008 0.000 1.000 156 T CA -0.061 61.987 62.100 -0.088 0.000 1.042 156 T CB 1.593 70.298 68.868 -0.273 0.000 0.973 156 T HN 0.099 nan 8.240 nan 0.000 0.465 157 T N 3.151 117.714 114.554 0.016 0.000 2.665 157 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 157 T C 2.055 176.835 174.700 0.133 0.000 1.035 157 T CA 2.073 64.225 62.100 0.087 0.000 1.151 157 T CB -0.464 68.452 68.868 0.080 0.000 0.862 157 T HN 0.672 nan 8.240 nan 0.000 0.438 158 T N 1.011 115.617 114.554 0.086 0.000 2.777 158 T HA 0.028 4.377 4.350 -0.001 0.000 0.266 158 T C 2.319 177.077 174.700 0.097 0.000 1.040 158 T CA 1.226 63.376 62.100 0.082 0.000 1.141 158 T CB -0.841 68.035 68.868 0.014 0.000 0.868 158 T HN 0.544 nan 8.240 nan 0.000 0.444 159 G N 0.900 109.741 108.800 0.069 0.000 2.421 159 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 159 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 159 G C 1.693 176.613 174.900 0.035 0.000 1.171 159 G CA 0.743 45.874 45.100 0.051 0.000 0.775 159 G HN 0.419 nan 8.290 nan 0.000 0.543 160 V N 0.427 120.362 119.914 0.036 0.000 2.490 160 V HA -0.188 3.931 4.120 -0.001 0.000 0.250 160 V C 2.359 178.505 176.094 0.086 0.000 1.061 160 V CA 2.262 64.542 62.300 -0.033 0.000 1.064 160 V CB -0.609 31.226 31.823 0.020 0.000 0.670 160 V HN 0.722 nan 8.190 nan 0.000 0.461 161 H N 0.362 119.501 119.070 0.116 0.000 2.353 161 H HA -0.210 4.346 4.556 -0.001 0.000 0.300 161 H C 2.308 177.715 175.328 0.132 0.000 1.090 161 H CA 1.913 58.077 56.048 0.194 0.000 1.327 161 H CB 0.100 29.948 29.762 0.142 0.000 1.383 161 H HN 0.498 nan 8.280 nan 0.000 0.508 162 N N 0.156 119.032 118.700 0.292 0.000 2.244 162 N HA -0.122 4.618 4.740 -0.001 0.000 0.183 162 N C 1.961 177.517 175.510 0.077 0.000 1.016 162 N CA 1.034 54.182 53.050 0.163 0.000 0.866 162 N CB -0.187 38.340 38.487 0.067 0.000 0.980 162 N HN 0.411 nan 8.380 nan 0.000 0.430 163 L N -0.778 120.436 121.223 -0.014 0.000 2.005 163 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 163 L C 1.740 178.550 176.870 -0.100 0.000 1.072 163 L CA 1.102 55.860 54.840 -0.136 0.000 0.744 163 L CB -0.559 41.332 42.059 -0.280 0.000 0.895 163 L HN 0.247 nan 8.230 nan 0.000 0.433 164 Y N 0.149 120.438 120.300 -0.019 0.000 2.207 164 Y HA -0.324 4.225 4.550 -0.001 0.000 0.287 164 Y C 2.636 178.526 175.900 -0.017 0.000 1.156 164 Y CA 1.550 59.624 58.100 -0.044 0.000 1.182 164 Y CB -0.464 37.960 38.460 -0.060 0.000 0.979 164 Y HN 0.128 nan 8.280 nan 0.000 0.521 165 K N -0.190 120.319 120.400 0.182 0.000 2.025 165 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 165 K C 2.050 178.695 176.600 0.074 0.000 1.049 165 K CA 1.358 57.723 56.287 0.131 0.000 0.933 165 K CB -0.188 32.418 32.500 0.177 0.000 0.714 165 K HN 0.222 nan 8.250 nan 0.000 0.438 166 M N -0.012 119.612 119.600 0.041 0.000 2.080 166 M HA -0.236 4.243 4.480 -0.001 0.000 0.260 166 M C 2.369 178.680 176.300 0.019 0.000 1.068 166 M CA 1.489 56.793 55.300 0.007 0.000 1.109 166 M CB -0.285 32.278 32.600 -0.062 0.000 1.342 166 M HN 0.259 nan 8.290 nan 0.000 0.405 167 M N 0.037 119.646 119.600 0.015 0.000 2.086 167 M HA -0.120 4.359 4.480 -0.001 0.000 0.261 167 M C 2.460 178.781 176.300 0.035 0.000 1.067 167 M CA 1.824 57.137 55.300 0.021 0.000 1.116 167 M CB -1.048 31.559 32.600 0.012 0.000 1.348 167 M HN 0.351 nan 8.290 nan 0.000 0.407 168 A N 0.491 123.339 122.820 0.048 0.000 2.032 168 A HA -0.181 4.138 4.320 -0.001 0.000 0.221 168 A C 1.577 179.181 177.584 0.034 0.000 1.165 168 A CA 1.765 53.825 52.037 0.040 0.000 0.645 168 A CB -0.638 18.388 19.000 0.044 0.000 0.807 168 A HN 0.593 nan 8.150 nan 0.000 0.453 169 N N -1.374 117.347 118.700 0.036 0.000 2.205 169 N HA 0.208 4.947 4.740 -0.001 0.000 0.201 169 N C 0.967 176.497 175.510 0.033 0.000 1.128 169 N CA 0.840 53.910 53.050 0.033 0.000 0.867 169 N CB 0.508 39.016 38.487 0.035 0.000 0.996 169 N HN 0.580 nan 8.380 nan 0.000 0.503 170 G N 1.399 110.219 108.800 0.034 0.000 2.198 170 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 170 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 170 G C 0.783 175.712 174.900 0.049 0.000 1.025 170 G CA 0.491 45.613 45.100 0.037 0.000 0.769 170 G HN 0.410 nan 8.290 nan 0.000 0.507 171 I N -0.752 119.853 120.570 0.058 0.000 3.081 171 I HA 0.240 4.410 4.170 -0.001 0.000 0.274 171 I C 1.724 177.938 176.117 0.163 0.000 1.178 171 I CA -0.167 61.189 61.300 0.093 0.000 1.460 171 I CB 0.015 38.060 38.000 0.076 0.000 1.137 171 I HN 0.201 nan 8.210 nan 0.000 0.443 172 L N 3.411 124.697 121.223 0.105 0.000 2.513 172 L HA -0.003 4.336 4.340 -0.001 0.000 0.272 172 L C 0.667 177.669 176.870 0.220 0.000 1.187 172 L CA 0.539 55.471 54.840 0.153 0.000 0.895 172 L CB 0.337 42.411 42.059 0.025 0.000 1.147 172 L HN 0.224 nan 8.230 nan 0.000 0.483 173 K N 4.271 124.899 120.400 0.380 0.000 2.402 173 K HA 0.215 4.534 4.320 -0.001 0.000 0.204 173 K C -0.435 176.210 176.600 0.076 0.000 1.056 173 K CA 0.109 56.458 56.287 0.104 0.000 1.069 173 K CB 0.976 33.428 32.500 -0.080 0.000 0.888 173 K HN 0.429 nan 8.250 nan 0.000 0.546 174 V N 1.027 121.029 119.914 0.147 0.000 2.841 174 V HA 0.529 4.648 4.120 -0.001 0.000 0.310 174 V C -3.048 173.100 176.094 0.091 0.000 1.090 174 V CA -2.625 59.735 62.300 0.099 0.000 0.930 174 V CB 2.601 34.482 31.823 0.095 0.000 1.014 174 V HN -0.129 nan 8.190 nan 0.000 0.425 175 P HA 0.373 nan 4.420 nan 0.000 0.264 175 P C -0.734 176.609 177.300 0.071 0.000 1.193 175 P CA 0.490 63.672 63.100 0.138 0.000 0.763 175 P CB 0.660 32.473 31.700 0.189 0.000 0.810 176 A N 4.147 126.990 122.820 0.039 0.000 2.356 176 A HA 0.752 5.071 4.320 -0.001 0.000 0.323 176 A C -0.729 176.831 177.584 -0.040 0.000 1.119 176 A CA -0.783 51.226 52.037 -0.047 0.000 0.790 176 A CB 1.011 19.935 19.000 -0.126 0.000 1.273 176 A HN 0.464 nan 8.150 nan 0.000 0.452 177 I N 1.844 122.362 120.570 -0.086 0.000 2.436 177 I HA 0.203 4.372 4.170 -0.001 0.000 0.289 177 I C -0.561 175.499 176.117 -0.095 0.000 1.010 177 I CA -0.760 60.496 61.300 -0.073 0.000 1.098 177 I CB 1.942 39.881 38.000 -0.102 0.000 1.266 177 I HN 0.718 nan 8.210 nan 0.000 0.434 178 N N 6.193 124.816 118.700 -0.128 0.000 2.415 178 N HA 0.114 4.853 4.740 -0.001 0.000 0.250 178 N C 0.260 175.839 175.510 0.115 0.000 1.127 178 N CA 0.080 53.082 53.050 -0.079 0.000 0.945 178 N CB 1.318 39.684 38.487 -0.202 0.000 1.196 178 N HN 0.384 nan 8.380 nan 0.000 0.499 179 V N 3.584 123.548 119.914 0.083 0.000 3.174 179 V HA -0.051 4.068 4.120 -0.001 0.000 0.254 179 V C 2.022 178.190 176.094 0.123 0.000 1.120 179 V CA 0.877 63.243 62.300 0.111 0.000 1.114 179 V CB -0.679 31.192 31.823 0.079 0.000 0.756 179 V HN 0.709 nan 8.190 nan 0.000 0.467 180 N N 0.803 119.574 118.700 0.118 0.000 2.166 180 N HA -0.179 4.560 4.740 -0.001 0.000 0.186 180 N C 1.247 176.842 175.510 0.142 0.000 1.019 180 N CA 1.496 54.611 53.050 0.110 0.000 0.856 180 N CB -0.072 38.473 38.487 0.096 0.000 0.993 180 N HN 0.335 nan 8.380 nan 0.000 0.426 181 D N 0.062 120.603 120.400 0.234 0.000 2.344 181 D HA 0.074 4.713 4.640 -0.001 0.000 0.242 181 D C -0.400 175.972 176.300 0.120 0.000 1.159 181 D CA 0.215 54.354 54.000 0.232 0.000 0.859 181 D CB 0.042 41.125 40.800 0.471 0.000 0.925 181 D HN 0.202 nan 8.370 nan 0.000 0.510 182 S N -0.429 115.341 115.700 0.117 0.000 2.584 182 S HA 0.118 4.587 4.470 -0.001 0.000 0.273 182 S C 1.934 176.545 174.600 0.018 0.000 1.311 182 S CA -0.786 57.449 58.200 0.058 0.000 1.034 182 S CB 2.382 65.621 63.200 0.065 0.000 0.939 182 S HN -0.076 nan 8.310 nan 0.000 0.513 183 V N 2.571 122.458 119.914 -0.044 0.000 2.332 183 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 183 V C 2.629 178.792 176.094 0.115 0.000 1.055 183 V CA 2.256 64.513 62.300 -0.072 0.000 1.038 183 V CB -1.745 29.828 31.823 -0.417 0.000 0.651 183 V HN 1.064 nan 8.190 nan 0.000 0.450 184 T N -2.102 112.443 114.554 -0.014 0.000 2.929 184 T HA -0.175 4.174 4.350 -0.001 0.000 0.271 184 T C 1.781 176.464 174.700 -0.029 0.000 1.085 184 T CA 1.317 63.292 62.100 -0.209 0.000 1.125 184 T CB -0.061 68.584 68.868 -0.371 0.000 0.874 184 T HN 0.373 nan 8.240 nan 0.000 0.494 185 K N 1.008 121.438 120.400 0.049 0.000 2.056 185 K HA 0.152 4.471 4.320 -0.001 0.000 0.205 185 K C 2.689 179.354 176.600 0.108 0.000 1.035 185 K CA 1.100 57.421 56.287 0.055 0.000 0.955 185 K CB -0.665 31.863 32.500 0.046 0.000 0.769 185 K HN 0.301 nan 8.250 nan 0.000 0.447 186 S N 1.055 116.808 115.700 0.088 0.000 2.351 186 S HA -0.094 4.375 4.470 -0.001 0.000 0.220 186 S C 1.690 176.282 174.600 -0.014 0.000 1.035 186 S CA 1.404 59.629 58.200 0.041 0.000 1.031 186 S CB -0.078 63.140 63.200 0.029 0.000 0.928 186 S HN 0.226 nan 8.310 nan 0.000 0.433 187 K N 0.157 120.545 120.400 -0.020 0.000 2.442 187 K HA 0.057 4.376 4.320 -0.001 0.000 0.198 187 K C 1.287 177.567 176.600 -0.533 0.000 1.042 187 K CA 0.806 56.913 56.287 -0.300 0.000 0.958 187 K CB -0.419 31.848 32.500 -0.388 0.000 0.766 187 K HN 0.496 nan 8.250 nan 0.000 0.474 188 F N -0.003 119.906 119.950 -0.068 0.000 2.537 188 F HA 0.074 4.600 4.527 -0.002 0.000 0.277 188 F C 2.112 177.937 175.800 0.042 0.000 1.013 188 F CA 0.019 58.098 58.000 0.131 0.000 1.332 188 F CB -0.478 38.616 39.000 0.156 0.000 1.108 188 F HN -0.058 nan 8.300 nan 0.000 0.679 189 D N 0.874 121.381 120.400 0.177 0.000 2.083 189 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 189 D C 1.608 177.924 176.300 0.025 0.000 0.980 189 D CA 1.868 55.924 54.000 0.094 0.000 0.851 189 D CB -0.442 40.404 40.800 0.077 0.000 0.997 189 D HN 0.004 nan 8.370 nan 0.000 0.449 190 N N 0.273 118.989 118.700 0.025 0.000 2.037 190 N HA -0.170 4.570 4.740 -0.001 0.000 0.196 190 N C 1.673 177.111 175.510 -0.120 0.000 1.034 190 N CA 1.291 54.337 53.050 -0.007 0.000 0.861 190 N CB -0.684 37.783 38.487 -0.033 0.000 1.039 190 N HN 0.273 nan 8.380 nan 0.000 0.427 191 L N -0.530 120.557 121.223 -0.227 0.000 1.982 191 L HA -0.031 4.308 4.340 -0.001 0.000 0.206 191 L C 1.691 178.374 176.870 -0.313 0.000 1.078 191 L CA 1.573 56.196 54.840 -0.362 0.000 0.749 191 L CB -1.076 40.608 42.059 -0.623 0.000 0.894 191 L HN 0.107 nan 8.230 nan 0.000 0.436 192 Y N 0.419 120.633 120.300 -0.144 0.000 2.293 192 Y HA 0.017 4.567 4.550 -0.001 0.000 0.291 192 Y C 2.459 178.242 175.900 -0.194 0.000 1.137 192 Y CA 0.899 58.926 58.100 -0.122 0.000 1.202 192 Y CB -1.512 36.920 38.460 -0.045 0.000 0.990 192 Y HN 0.304 nan 8.280 nan 0.000 0.537 193 G N -0.675 108.001 108.800 -0.207 0.000 2.511 193 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.216 193 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.216 193 G C 1.778 176.234 174.900 -0.740 0.000 1.218 193 G CA 1.428 46.069 45.100 -0.765 0.000 0.788 193 G HN 0.468 nan 8.290 nan 0.000 0.560 194 C N 0.022 119.010 119.300 -0.521 0.000 2.411 194 C HA 0.043 4.502 4.460 -0.001 0.000 0.279 194 C C 2.800 177.751 174.990 -0.066 0.000 1.288 194 C CA 0.779 59.713 59.018 -0.141 0.000 1.764 194 C CB -1.003 26.719 27.740 -0.030 0.000 1.974 194 C HN 0.563 nan 8.230 nan 0.000 0.498 195 R N 0.888 121.343 120.500 -0.075 0.000 2.127 195 R HA -0.169 4.170 4.340 -0.001 0.000 0.238 195 R C 1.925 178.242 176.300 0.029 0.000 1.134 195 R CA 1.692 57.789 56.100 -0.006 0.000 0.975 195 R CB -0.121 30.191 30.300 0.020 0.000 0.865 195 R HN 0.602 nan 8.270 nan 0.000 0.447 196 E N -1.029 119.175 120.200 0.006 0.000 2.201 196 E HA -0.031 4.318 4.350 -0.001 0.000 0.193 196 E C 1.555 178.198 176.600 0.071 0.000 0.957 196 E CA 0.900 57.327 56.400 0.046 0.000 0.858 196 E CB 0.454 30.174 29.700 0.032 0.000 0.816 196 E HN 0.375 nan 8.360 nan 0.000 0.475 197 S N 0.018 115.754 115.700 0.061 0.000 2.524 197 S HA -0.011 4.458 4.470 -0.001 0.000 0.216 197 S C 1.823 176.490 174.600 0.112 0.000 0.987 197 S CA -0.024 58.248 58.200 0.119 0.000 0.909 197 S CB 0.109 63.450 63.200 0.234 0.000 0.781 197 S HN 0.203 nan 8.310 nan 0.000 0.521 198 L N 1.906 123.185 121.223 0.094 0.000 2.023 198 L HA 0.180 4.519 4.340 -0.001 0.000 0.205 198 L C 2.119 179.037 176.870 0.080 0.000 1.073 198 L CA 1.677 56.569 54.840 0.087 0.000 0.745 198 L CB -0.645 41.458 42.059 0.073 0.000 0.900 198 L HN 0.249 nan 8.230 nan 0.000 0.435 199 I N -0.081 120.545 120.570 0.093 0.000 2.454 199 I HA -0.219 3.950 4.170 -0.001 0.000 0.254 199 I C 2.099 178.238 176.117 0.037 0.000 1.156 199 I CA 1.282 62.622 61.300 0.067 0.000 1.433 199 I CB -1.204 36.866 38.000 0.117 0.000 1.082 199 I HN 0.399 nan 8.210 nan 0.000 0.432 200 D N 1.400 121.838 120.400 0.064 0.000 2.097 200 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 200 D C 2.247 178.575 176.300 0.046 0.000 0.989 200 D CA 1.713 55.746 54.000 0.055 0.000 0.827 200 D CB -0.199 40.647 40.800 0.076 0.000 0.966 200 D HN 0.289 nan 8.370 nan 0.000 0.456 201 G N 0.611 109.445 108.800 0.058 0.000 2.421 201 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.216 201 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.216 201 G C 1.939 176.864 174.900 0.042 0.000 1.171 201 G CA 0.650 45.782 45.100 0.054 0.000 0.775 201 G HN 0.341 nan 8.290 nan 0.000 0.543 202 I N 0.380 120.974 120.570 0.039 0.000 2.163 202 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 202 I C 2.882 179.003 176.117 0.007 0.000 1.085 202 I CA 1.269 62.587 61.300 0.029 0.000 1.347 202 I CB -0.180 37.834 38.000 0.023 0.000 1.044 202 I HN 0.114 nan 8.210 nan 0.000 0.408 203 K N 0.615 121.008 120.400 -0.011 0.000 2.001 203 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 203 K C 2.221 178.815 176.600 -0.010 0.000 1.048 203 K CA 1.221 57.489 56.287 -0.031 0.000 0.932 203 K CB -0.328 32.136 32.500 -0.060 0.000 0.715 203 K HN 0.295 nan 8.250 nan 0.000 0.437 204 R N 0.359 120.862 120.500 0.005 0.000 2.127 204 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 204 R C 2.246 178.552 176.300 0.011 0.000 1.134 204 R CA 1.239 57.347 56.100 0.012 0.000 0.975 204 R CB -0.178 30.138 30.300 0.025 0.000 0.865 204 R HN 0.204 nan 8.270 nan 0.000 0.447 205 A N -0.161 122.668 122.820 0.014 0.000 1.878 205 A HA -0.090 4.229 4.320 -0.001 0.000 0.213 205 A C 2.089 179.680 177.584 0.013 0.000 1.192 205 A CA 1.648 53.694 52.037 0.014 0.000 0.619 205 A CB -0.191 18.823 19.000 0.024 0.000 0.837 205 A HN 0.437 nan 8.150 nan 0.000 0.446 206 T N -6.120 108.441 114.554 0.012 0.000 2.978 206 T HA 0.161 4.510 4.350 -0.001 0.000 0.248 206 T C 0.287 174.986 174.700 -0.002 0.000 1.018 206 T CA 0.866 62.973 62.100 0.011 0.000 1.026 206 T CB 0.164 69.046 68.868 0.022 0.000 1.032 206 T HN 0.300 nan 8.240 nan 0.000 0.485 207 D N 0.642 121.034 120.400 -0.013 0.000 2.945 207 D HA -0.124 4.515 4.640 -0.001 0.000 0.225 207 D C 0.114 176.394 176.300 -0.034 0.000 1.158 207 D CA 0.523 54.507 54.000 -0.027 0.000 0.805 207 D CB -1.750 39.039 40.800 -0.018 0.000 1.098 207 D HN 0.514 nan 8.370 nan 0.000 0.426 208 V N 0.628 120.523 119.914 -0.032 0.000 2.924 208 V HA 0.232 4.352 4.120 -0.001 0.000 0.305 208 V C 0.733 176.791 176.094 -0.061 0.000 1.073 208 V CA -0.272 62.009 62.300 -0.031 0.000 1.098 208 V CB 1.497 33.312 31.823 -0.013 0.000 1.000 208 V HN 0.234 nan 8.190 nan 0.000 0.484 209 M N 6.164 125.733 119.600 -0.051 0.000 2.146 209 M HA 0.308 4.787 4.480 -0.001 0.000 0.357 209 M C 0.385 176.650 176.300 -0.059 0.000 1.261 209 M CA -0.197 55.062 55.300 -0.067 0.000 1.106 209 M CB 0.835 33.412 32.600 -0.038 0.000 1.612 209 M HN 0.618 nan 8.290 nan 0.000 0.470 210 I N 3.265 123.779 120.570 -0.093 0.000 2.233 210 I HA 0.023 4.192 4.170 -0.001 0.000 0.243 210 I C 1.348 177.479 176.117 0.023 0.000 1.093 210 I CA 0.609 61.886 61.300 -0.038 0.000 1.380 210 I CB -1.657 36.311 38.000 -0.052 0.000 1.067 210 I HN 0.828 nan 8.210 nan 0.000 0.413 211 A N 0.872 123.718 122.820 0.043 0.000 2.584 211 A HA 0.285 4.604 4.320 -0.001 0.000 0.239 211 A C 1.560 179.165 177.584 0.034 0.000 1.043 211 A CA 0.964 53.040 52.037 0.065 0.000 0.756 211 A CB -0.613 18.430 19.000 0.071 0.000 0.963 211 A HN 0.867 nan 8.150 nan 0.000 0.511 212 G N 1.565 110.385 108.800 0.034 0.000 2.162 212 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.260 212 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.260 212 G C 0.271 175.176 174.900 0.007 0.000 0.976 212 G CA 0.866 45.977 45.100 0.018 0.000 0.655 212 G HN 0.828 nan 8.290 nan 0.000 0.533 213 K N -0.346 120.057 120.400 0.005 0.000 2.139 213 K HA 0.639 4.958 4.320 -0.001 0.000 0.243 213 K C -0.127 176.456 176.600 -0.029 0.000 0.983 213 K CA -0.824 55.454 56.287 -0.014 0.000 0.890 213 K CB 2.495 34.984 32.500 -0.019 0.000 1.090 213 K HN 0.015 nan 8.250 nan 0.000 0.445 214 V N 1.792 121.669 119.914 -0.062 0.000 2.348 214 V HA 0.276 4.395 4.120 -0.001 0.000 0.270 214 V C -0.211 175.780 176.094 -0.171 0.000 1.037 214 V CA -0.676 61.567 62.300 -0.095 0.000 0.872 214 V CB 0.898 32.661 31.823 -0.100 0.000 1.002 214 V HN 0.809 nan 8.190 nan 0.000 0.464 215 A N 5.533 128.266 122.820 -0.145 0.000 2.288 215 A HA 0.774 5.093 4.320 -0.001 0.000 0.320 215 A C -0.565 176.881 177.584 -0.230 0.000 1.217 215 A CA -0.468 51.456 52.037 -0.189 0.000 0.840 215 A CB 1.147 20.095 19.000 -0.086 0.000 1.179 215 A HN 0.615 nan 8.150 nan 0.000 0.504 216 V N 3.733 123.428 119.914 -0.364 0.000 2.370 216 V HA 0.367 4.486 4.120 -0.001 0.000 0.283 216 V C -0.252 175.754 176.094 -0.146 0.000 1.023 216 V CA -0.409 61.721 62.300 -0.283 0.000 0.857 216 V CB 1.308 32.885 31.823 -0.409 0.000 0.985 216 V HN 0.607 nan 8.190 nan 0.000 0.443 217 V N 4.453 124.306 119.914 -0.103 0.000 2.384 217 V HA 0.669 4.788 4.120 -0.001 0.000 0.287 217 V C 0.474 176.549 176.094 -0.031 0.000 1.020 217 V CA -0.609 61.657 62.300 -0.056 0.000 0.850 217 V CB 1.702 33.481 31.823 -0.074 0.000 0.987 217 V HN 0.949 nan 8.190 nan 0.000 0.436 218 A N 4.135 126.953 122.820 -0.004 0.000 2.269 218 A HA 0.787 5.106 4.320 -0.001 0.000 0.302 218 A C 0.687 178.280 177.584 0.016 0.000 1.266 218 A CA 0.380 52.417 52.037 0.000 0.000 0.894 218 A CB -0.029 18.970 19.000 -0.001 0.000 1.147 218 A HN 2.056 nan 8.150 nan 0.000 0.537 219 G N 0.621 109.439 108.800 0.030 0.000 3.039 219 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.686 219 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.686 219 G C -0.584 174.373 174.900 0.094 0.000 1.066 219 G CA -0.096 45.035 45.100 0.052 0.000 0.774 219 G HN 1.488 nan 8.290 nan 0.000 0.591 220 Y N 2.856 123.126 120.300 -0.050 0.000 2.736 220 Y HA 0.505 5.054 4.550 -0.002 0.000 0.293 220 Y C 1.442 177.315 175.900 -0.045 0.000 1.062 220 Y CA 0.271 58.333 58.100 -0.064 0.000 1.247 220 Y CB -0.030 38.395 38.460 -0.058 0.000 1.200 220 Y HN 0.922 nan 8.280 nan 0.000 0.552 221 G N -0.025 108.704 108.800 -0.118 0.000 2.489 221 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.271 221 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.271 221 G C 0.683 175.432 174.900 -0.252 0.000 1.427 221 G CA 0.085 45.102 45.100 -0.138 0.000 1.057 221 G HN 0.258 nan 8.290 nan 0.000 0.532 222 D N -1.143 119.145 120.400 -0.187 0.000 2.149 222 D HA -0.134 4.505 4.640 -0.001 0.000 0.198 222 D C 2.709 178.880 176.300 -0.215 0.000 0.990 222 D CA 0.955 54.822 54.000 -0.223 0.000 0.839 222 D CB -0.183 40.518 40.800 -0.166 0.000 0.948 222 D HN 0.065 nan 8.370 nan 0.000 0.460 223 V N 0.995 120.826 119.914 -0.139 0.000 2.307 223 V HA -0.121 3.998 4.120 -0.001 0.000 0.245 223 V C 2.625 178.644 176.094 -0.124 0.000 1.045 223 V CA 1.966 64.207 62.300 -0.097 0.000 1.024 223 V CB -0.999 30.806 31.823 -0.030 0.000 0.651 223 V HN 0.215 nan 8.190 nan 0.000 0.449 224 G N -0.384 108.330 108.800 -0.144 0.000 2.422 224 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 224 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 224 G C 1.671 176.413 174.900 -0.264 0.000 1.146 224 G CA 0.826 45.841 45.100 -0.142 0.000 0.769 224 G HN 0.460 nan 8.290 nan 0.000 0.547 225 K N 0.049 120.145 120.400 -0.506 0.000 2.026 225 K HA -0.053 4.266 4.320 -0.001 0.000 0.208 225 K C 2.779 179.233 176.600 -0.244 0.000 1.048 225 K CA 1.042 56.970 56.287 -0.597 0.000 0.929 225 K CB -0.422 31.698 32.500 -0.632 0.000 0.713 225 K HN 0.274 nan 8.250 nan 0.000 0.439 226 G N 0.857 109.528 108.800 -0.215 0.000 2.418 226 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 226 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 226 G C 1.641 176.504 174.900 -0.062 0.000 1.158 226 G CA 1.010 46.029 45.100 -0.135 0.000 0.771 226 G HN 0.324 nan 8.290 nan 0.000 0.545 227 C N 0.954 120.218 119.300 -0.060 0.000 2.446 227 C HA 0.233 4.692 4.460 -0.001 0.000 0.277 227 C C 3.535 178.519 174.990 -0.009 0.000 1.275 227 C CA 0.664 59.672 59.018 -0.017 0.000 1.727 227 C CB -0.960 26.770 27.740 -0.016 0.000 2.010 227 C HN 0.558 nan 8.230 nan 0.000 0.486 228 A N -0.080 122.712 122.820 -0.047 0.000 1.908 228 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 228 A C 2.153 179.785 177.584 0.081 0.000 1.181 228 A CA 2.001 53.987 52.037 -0.085 0.000 0.627 228 A CB -0.723 18.115 19.000 -0.270 0.000 0.818 228 A HN 0.732 nan 8.150 nan 0.000 0.445 229 Q N -0.845 119.020 119.800 0.109 0.000 2.046 229 Q HA -0.069 4.270 4.340 -0.001 0.000 0.200 229 Q C 2.299 178.339 176.000 0.066 0.000 0.975 229 Q CA 1.355 57.237 55.803 0.131 0.000 0.836 229 Q CB -0.326 28.460 28.738 0.080 0.000 0.896 229 Q HN 0.626 nan 8.270 nan 0.000 0.428 230 A N 0.665 123.515 122.820 0.050 0.000 1.883 230 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 230 A C 2.020 179.679 177.584 0.125 0.000 1.186 230 A CA 1.431 53.504 52.037 0.059 0.000 0.624 230 A CB -0.825 18.235 19.000 0.099 0.000 0.822 230 A HN 0.427 nan 8.150 nan 0.000 0.444 231 L N -1.309 119.998 121.223 0.140 0.000 2.093 231 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 231 L C 2.810 179.772 176.870 0.154 0.000 1.085 231 L CA 1.384 56.326 54.840 0.171 0.000 0.755 231 L CB -0.516 41.599 42.059 0.093 0.000 0.904 231 L HN 0.365 nan 8.230 nan 0.000 0.435 232 R N 0.599 121.177 120.500 0.131 0.000 2.081 232 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 232 R C 2.164 178.492 176.300 0.046 0.000 1.131 232 R CA 1.547 57.722 56.100 0.125 0.000 0.960 232 R CB -0.570 29.847 30.300 0.195 0.000 0.856 232 R HN 0.434 nan 8.270 nan 0.000 0.436 233 G N -0.777 108.004 108.800 -0.032 0.000 2.498 233 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.219 233 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.219 233 G C 0.913 175.662 174.900 -0.251 0.000 1.119 233 G CA 0.210 45.205 45.100 -0.176 0.000 0.766 233 G HN 0.252 nan 8.290 nan 0.000 0.552 234 F N 0.017 119.983 119.950 0.026 0.000 2.749 234 F HA 0.359 4.885 4.527 -0.001 0.000 0.300 234 F C 1.888 177.697 175.800 0.015 0.000 1.103 234 F CA 0.079 58.090 58.000 0.018 0.000 1.342 234 F CB 0.721 39.731 39.000 0.017 0.000 1.098 234 F HN 0.229 nan 8.300 nan 0.000 0.586 235 G N 0.115 109.010 108.800 0.159 0.000 2.143 235 G HA2 0.037 3.997 3.960 -0.001 0.000 0.175 235 G HA3 0.037 3.997 3.960 -0.001 0.000 0.175 235 G C 0.123 175.075 174.900 0.087 0.000 1.004 235 G CA -0.260 44.901 45.100 0.102 0.000 0.671 235 G HN 0.549 nan 8.290 nan 0.000 0.512 236 A N -0.180 122.700 122.820 0.101 0.000 2.293 236 A HA 0.856 5.175 4.320 -0.001 0.000 0.302 236 A C 0.515 178.134 177.584 0.059 0.000 1.119 236 A CA -0.037 52.041 52.037 0.068 0.000 0.823 236 A CB 0.651 19.693 19.000 0.070 0.000 1.097 236 A HN 0.856 nan 8.150 nan 0.000 0.491 237 R N 1.959 122.478 120.500 0.032 0.000 2.204 237 R HA 0.476 4.815 4.340 -0.001 0.000 0.341 237 R C -1.438 174.878 176.300 0.028 0.000 1.035 237 R CA -0.250 55.871 56.100 0.035 0.000 0.887 237 R CB 0.284 30.592 30.300 0.012 0.000 1.114 237 R HN 0.446 nan 8.270 nan 0.000 0.473 238 V N 6.957 126.922 119.914 0.085 0.000 2.461 238 V HA 0.277 4.396 4.120 -0.001 0.000 0.275 238 V C 0.427 176.535 176.094 0.023 0.000 1.047 238 V CA -0.291 62.030 62.300 0.034 0.000 0.955 238 V CB 1.159 32.995 31.823 0.023 0.000 0.988 238 V HN 0.698 nan 8.190 nan 0.000 0.471 239 I N 5.626 126.157 120.570 -0.066 0.000 2.441 239 I HA 0.482 4.652 4.170 -0.001 0.000 0.295 239 I C -0.535 175.514 176.117 -0.113 0.000 0.994 239 I CA -0.426 60.836 61.300 -0.063 0.000 1.144 239 I CB 1.816 39.775 38.000 -0.068 0.000 1.314 239 I HN 0.345 nan 8.210 nan 0.000 0.445 240 I N 3.979 124.480 120.570 -0.115 0.000 2.562 240 I HA 0.424 4.593 4.170 -0.001 0.000 0.301 240 I C 0.173 176.243 176.117 -0.079 0.000 1.003 240 I CA -0.441 60.780 61.300 -0.132 0.000 1.127 240 I CB 1.919 39.779 38.000 -0.233 0.000 1.304 240 I HN 0.543 nan 8.210 nan 0.000 0.446 241 T N 2.619 117.142 114.554 -0.052 0.000 2.841 241 T HA 0.706 5.055 4.350 -0.001 0.000 0.283 241 T C -0.561 174.133 174.700 -0.010 0.000 1.000 241 T CA -0.510 61.570 62.100 -0.034 0.000 0.977 241 T CB 2.723 71.569 68.868 -0.037 0.000 0.979 241 T HN 0.590 nan 8.240 nan 0.000 0.446 242 E N 1.638 121.835 120.200 -0.004 0.000 2.430 242 E HA 0.369 4.718 4.350 -0.001 0.000 0.279 242 E C 0.342 176.950 176.600 0.014 0.000 1.003 242 E CA -0.569 55.841 56.400 0.018 0.000 0.801 242 E CB 2.118 31.836 29.700 0.031 0.000 1.313 242 E HN 0.838 nan 8.360 nan 0.000 0.459 243 I N -2.736 117.848 120.570 0.023 0.000 4.187 243 I HA 0.371 4.541 4.170 -0.001 0.000 0.326 243 I C 0.577 176.706 176.117 0.021 0.000 1.302 243 I CA -0.127 61.184 61.300 0.020 0.000 1.196 243 I CB 0.676 38.690 38.000 0.024 0.000 1.095 243 I HN 0.067 nan 8.210 nan 0.000 0.411 244 D N 3.562 123.978 120.400 0.028 0.000 2.280 244 D HA 0.223 4.862 4.640 -0.001 0.000 0.243 244 D C -1.548 174.766 176.300 0.024 0.000 1.129 244 D CA -2.221 51.795 54.000 0.027 0.000 0.848 244 D CB 2.024 42.845 40.800 0.035 0.000 1.107 244 D HN 0.007 nan 8.370 nan 0.000 0.471 245 P HA -0.088 nan 4.420 nan 0.000 0.218 245 P C 1.805 179.113 177.300 0.013 0.000 1.149 245 P CA 0.749 63.855 63.100 0.009 0.000 0.817 245 P CB 0.622 32.325 31.700 0.005 0.000 0.785 246 I N 0.258 120.840 120.570 0.020 0.000 2.163 246 I HA -0.192 3.977 4.170 -0.001 0.000 0.240 246 I C 2.355 178.502 176.117 0.050 0.000 1.081 246 I CA 1.296 62.612 61.300 0.026 0.000 1.353 246 I CB -0.858 37.155 38.000 0.021 0.000 1.054 246 I HN -0.061 nan 8.210 nan 0.000 0.407 247 N N 1.130 119.874 118.700 0.073 0.000 2.289 247 N HA -0.143 4.596 4.740 -0.001 0.000 0.184 247 N C 1.874 177.454 175.510 0.115 0.000 1.016 247 N CA 1.422 54.562 53.050 0.150 0.000 0.872 247 N CB -0.067 38.511 38.487 0.152 0.000 0.973 247 N HN 0.369 nan 8.380 nan 0.000 0.433 248 A N 1.327 124.169 122.820 0.036 0.000 1.897 248 A HA -0.061 4.259 4.320 -0.001 0.000 0.215 248 A C 2.183 179.737 177.584 -0.050 0.000 1.181 248 A CA 0.692 52.713 52.037 -0.027 0.000 0.620 248 A CB -0.569 18.422 19.000 -0.016 0.000 0.821 248 A HN 0.142 nan 8.150 nan 0.000 0.443 249 L N 0.225 121.439 121.223 -0.015 0.000 2.083 249 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 249 L C 2.512 179.372 176.870 -0.017 0.000 1.083 249 L CA 2.022 56.852 54.840 -0.017 0.000 0.752 249 L CB -0.788 41.270 42.059 -0.003 0.000 0.899 249 L HN 0.504 nan 8.230 nan 0.000 0.433 250 Q N -1.037 118.774 119.800 0.019 0.000 2.050 250 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 250 Q C 2.267 178.250 176.000 -0.028 0.000 0.980 250 Q CA 1.661 57.506 55.803 0.071 0.000 0.840 250 Q CB -0.416 28.461 28.738 0.233 0.000 0.898 250 Q HN 0.638 nan 8.270 nan 0.000 0.424 251 A N 1.442 124.076 122.820 -0.310 0.000 1.883 251 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 251 A C 2.356 179.861 177.584 -0.131 0.000 1.186 251 A CA 1.844 53.563 52.037 -0.531 0.000 0.624 251 A CB -0.899 17.626 19.000 -0.791 0.000 0.822 251 A HN 0.415 nan 8.150 nan 0.000 0.444 252 A N -0.899 121.854 122.820 -0.112 0.000 1.877 252 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 252 A C 2.067 179.605 177.584 -0.077 0.000 1.186 252 A CA 1.981 53.974 52.037 -0.073 0.000 0.620 252 A CB -0.487 18.480 19.000 -0.055 0.000 0.822 252 A HN 0.433 nan 8.150 nan 0.000 0.443 253 M N -0.049 119.515 119.600 -0.060 0.000 2.549 253 M HA -0.030 4.449 4.480 -0.001 0.000 0.260 253 M C 0.814 177.066 176.300 -0.080 0.000 1.076 253 M CA 0.876 56.145 55.300 -0.052 0.000 1.090 253 M CB -0.977 31.609 32.600 -0.023 0.000 1.418 253 M HN 0.342 nan 8.290 nan 0.000 0.486 254 E N -0.420 119.707 120.200 -0.121 0.000 2.481 254 E HA 0.273 4.622 4.350 -0.001 0.000 0.198 254 E C 1.243 177.570 176.600 -0.455 0.000 1.027 254 E CA 0.423 56.685 56.400 -0.231 0.000 0.900 254 E CB 0.251 29.858 29.700 -0.154 0.000 0.993 254 E HN 0.571 nan 8.360 nan 0.000 0.482 255 G N 1.243 109.853 108.800 -0.318 0.000 2.132 255 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.234 255 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.234 255 G C -0.400 174.326 174.900 -0.291 0.000 0.989 255 G CA -0.160 44.764 45.100 -0.292 0.000 0.676 255 G HN 0.151 nan 8.290 nan 0.000 0.522 256 Y N 0.742 120.978 120.300 -0.107 0.000 2.320 256 Y HA 0.531 5.080 4.550 -0.001 0.000 0.334 256 Y C 0.706 176.537 175.900 -0.116 0.000 1.055 256 Y CA -1.248 56.781 58.100 -0.118 0.000 1.143 256 Y CB 1.051 39.401 38.460 -0.184 0.000 1.193 256 Y HN 0.344 nan 8.280 nan 0.000 0.477 257 E N 2.366 122.612 120.200 0.076 0.000 2.360 257 E HA 0.382 4.732 4.350 -0.001 0.000 0.269 257 E C -1.476 175.120 176.600 -0.007 0.000 1.022 257 E CA -0.310 56.099 56.400 0.014 0.000 0.887 257 E CB 0.707 30.409 29.700 0.005 0.000 0.990 257 E HN 0.441 nan 8.360 nan 0.000 0.426 258 V N 5.301 125.199 119.914 -0.027 0.000 2.350 258 V HA 0.343 4.462 4.120 -0.001 0.000 0.285 258 V C -0.155 175.921 176.094 -0.031 0.000 1.014 258 V CA -0.443 61.831 62.300 -0.044 0.000 0.831 258 V CB 1.253 33.041 31.823 -0.059 0.000 1.000 258 V HN 0.894 nan 8.190 nan 0.000 0.433 259 T N 1.114 115.650 114.554 -0.031 0.000 2.669 259 T HA 0.579 4.928 4.350 -0.001 0.000 0.283 259 T C 0.069 174.755 174.700 -0.023 0.000 1.019 259 T CA -0.656 61.431 62.100 -0.021 0.000 1.039 259 T CB 1.801 70.660 68.868 -0.016 0.000 1.374 259 T HN 0.654 nan 8.240 nan 0.000 0.523 260 T N -0.925 113.620 114.554 -0.015 0.000 2.918 260 T HA 0.410 4.759 4.350 -0.001 0.000 0.283 260 T C 1.171 175.852 174.700 -0.033 0.000 1.001 260 T CA -0.736 61.353 62.100 -0.017 0.000 1.041 260 T CB 0.904 69.772 68.868 0.000 0.000 1.028 260 T HN 0.467 nan 8.240 nan 0.000 0.511 261 M N 0.974 120.530 119.600 -0.074 0.000 2.279 261 M HA -0.024 4.455 4.480 -0.001 0.000 0.264 261 M C 1.250 177.469 176.300 -0.135 0.000 1.062 261 M CA 1.546 56.736 55.300 -0.183 0.000 1.099 261 M CB -1.129 31.226 32.600 -0.409 0.000 1.394 261 M HN 0.702 nan 8.290 nan 0.000 0.426 262 D N 0.096 120.509 120.400 0.021 0.000 2.149 262 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 262 D C 1.922 178.265 176.300 0.072 0.000 0.990 262 D CA 1.218 55.295 54.000 0.129 0.000 0.839 262 D CB -0.108 40.748 40.800 0.093 0.000 0.948 262 D HN 0.446 nan 8.370 nan 0.000 0.460 263 E N 0.153 120.374 120.200 0.034 0.000 2.075 263 E HA 0.103 4.452 4.350 -0.001 0.000 0.190 263 E C 2.113 178.734 176.600 0.035 0.000 0.969 263 E CA 0.575 56.993 56.400 0.030 0.000 0.815 263 E CB -0.329 29.381 29.700 0.016 0.000 0.776 263 E HN 0.159 nan 8.360 nan 0.000 0.457 264 A N 1.609 124.442 122.820 0.022 0.000 1.972 264 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 264 A C 2.594 180.251 177.584 0.122 0.000 1.169 264 A CA 1.617 53.674 52.037 0.033 0.000 0.635 264 A CB -1.177 17.823 19.000 -0.001 0.000 0.810 264 A HN 0.504 nan 8.150 nan 0.000 0.446 265 C N 0.080 119.466 119.300 0.142 0.000 2.403 265 C HA -0.107 4.352 4.460 -0.001 0.000 0.279 265 C C 2.242 177.368 174.990 0.228 0.000 1.269 265 C CA 1.232 60.385 59.018 0.225 0.000 1.774 265 C CB -1.314 26.434 27.740 0.014 0.000 1.993 265 C HN 0.603 nan 8.230 nan 0.000 0.496 266 K N 0.809 121.293 120.400 0.139 0.000 2.432 266 K HA 0.031 4.350 4.320 -0.001 0.000 0.196 266 K C 1.822 178.492 176.600 0.116 0.000 1.038 266 K CA 0.977 57.337 56.287 0.121 0.000 0.986 266 K CB -0.117 32.431 32.500 0.081 0.000 0.782 266 K HN 0.668 nan 8.250 nan 0.000 0.485 267 E N 0.860 121.122 120.200 0.103 0.000 2.290 267 E HA 0.038 4.387 4.350 -0.001 0.000 0.199 267 E C 0.855 177.454 176.600 -0.001 0.000 0.912 267 E CA -0.157 56.270 56.400 0.045 0.000 0.924 267 E CB 0.469 30.175 29.700 0.009 0.000 0.901 267 E HN 0.247 nan 8.360 nan 0.000 0.487 268 G N 1.119 109.881 108.800 -0.063 0.000 2.474 268 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.233 268 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.233 268 G C 0.406 175.158 174.900 -0.247 0.000 1.278 268 G CA -0.158 44.678 45.100 -0.440 0.000 0.861 268 G HN 0.109 nan 8.290 nan 0.000 0.567 269 N N -0.293 118.230 118.700 -0.294 0.000 2.397 269 N HA 0.165 4.905 4.740 -0.001 0.000 0.190 269 N C 0.189 175.661 175.510 -0.064 0.000 1.099 269 N CA 0.305 53.309 53.050 -0.076 0.000 0.876 269 N CB 0.745 39.198 38.487 -0.056 0.000 1.143 269 N HN 0.444 nan 8.380 nan 0.000 0.468 270 I N 0.576 120.983 120.570 -0.272 0.000 2.607 270 I HA 0.317 4.486 4.170 -0.001 0.000 0.290 270 I C -1.510 174.389 176.117 -0.364 0.000 1.129 270 I CA -0.631 60.593 61.300 -0.126 0.000 1.042 270 I CB 1.999 39.960 38.000 -0.065 0.000 1.242 270 I HN -0.270 nan 8.210 nan 0.000 0.421 271 F N 5.456 125.408 119.950 0.003 0.000 2.482 271 F HA 0.647 5.173 4.527 -0.001 0.000 0.331 271 F C -0.254 175.543 175.800 -0.006 0.000 1.115 271 F CA -0.950 57.036 58.000 -0.022 0.000 0.955 271 F CB 1.966 40.935 39.000 -0.052 0.000 1.136 271 F HN -0.069 nan 8.300 nan 0.000 0.452 272 V N 1.591 121.574 119.914 0.114 0.000 2.443 272 V HA 0.441 4.560 4.120 -0.001 0.000 0.293 272 V C -0.422 175.711 176.094 0.064 0.000 1.021 272 V CA -0.986 61.363 62.300 0.081 0.000 0.848 272 V CB 1.781 33.629 31.823 0.041 0.000 0.998 272 V HN 0.807 nan 8.190 nan 0.000 0.424 273 T N -0.210 114.385 114.554 0.069 0.000 2.733 273 T HA 0.399 4.748 4.350 -0.001 0.000 0.294 273 T C 0.725 175.455 174.700 0.050 0.000 0.956 273 T CA 0.173 62.303 62.100 0.051 0.000 0.987 273 T CB 1.198 70.095 68.868 0.049 0.000 0.920 273 T HN 0.859 nan 8.240 nan 0.000 0.470 274 T N -0.318 114.257 114.554 0.035 0.000 3.084 274 T HA 0.222 4.571 4.350 -0.001 0.000 0.270 274 T C 0.748 175.468 174.700 0.034 0.000 1.008 274 T CA -0.310 61.809 62.100 0.031 0.000 0.900 274 T CB -0.169 68.703 68.868 0.007 0.000 1.084 274 T HN 0.570 nan 8.240 nan 0.000 0.538 275 T N 1.440 116.017 114.554 0.039 0.000 2.795 275 T HA 0.436 4.786 4.350 -0.001 0.000 0.314 275 T C 1.369 176.105 174.700 0.060 0.000 1.069 275 T CA 0.369 62.496 62.100 0.045 0.000 1.071 275 T CB 0.614 69.506 68.868 0.040 0.000 0.988 275 T HN 0.426 nan 8.240 nan 0.000 0.543 276 G N -0.688 108.154 108.800 0.070 0.000 3.502 276 G HA2 0.372 4.331 3.960 -0.001 0.000 0.267 276 G HA3 0.372 4.331 3.960 -0.001 0.000 0.267 276 G C 0.366 175.315 174.900 0.081 0.000 1.090 276 G CA -0.093 45.057 45.100 0.082 0.000 0.795 276 G HN 0.963 nan 8.290 nan 0.000 0.535 277 C N -0.722 118.620 119.300 0.070 0.000 3.108 277 C HA 0.829 5.288 4.460 -0.001 0.000 0.321 277 C C 0.653 175.672 174.990 0.049 0.000 1.357 277 C CA -0.737 58.316 59.018 0.059 0.000 1.562 277 C CB 1.213 28.986 27.740 0.054 0.000 2.003 277 C HN 0.448 nan 8.230 nan 0.000 0.460 278 V N 0.334 120.269 119.914 0.036 0.000 3.185 278 V HA 0.409 4.528 4.120 -0.001 0.000 0.305 278 V C 0.084 176.193 176.094 0.025 0.000 1.090 278 V CA 0.493 62.810 62.300 0.027 0.000 1.107 278 V CB 0.245 32.076 31.823 0.013 0.000 1.061 278 V HN 1.072 nan 8.190 nan 0.000 0.480 279 D N 0.289 120.703 120.400 0.024 0.000 2.699 279 D HA -0.166 4.474 4.640 -0.001 0.000 0.239 279 D C 0.563 176.876 176.300 0.021 0.000 1.136 279 D CA 0.764 54.777 54.000 0.021 0.000 0.668 279 D CB -0.719 40.091 40.800 0.018 0.000 1.060 279 D HN 0.513 nan 8.370 nan 0.000 0.429 280 I N -0.466 120.107 120.570 0.004 0.000 2.429 280 I HA 0.057 4.226 4.170 -0.001 0.000 0.247 280 I C 1.504 177.564 176.117 -0.094 0.000 1.099 280 I CA 0.755 62.038 61.300 -0.029 0.000 1.422 280 I CB -0.055 37.929 38.000 -0.026 0.000 1.112 280 I HN 0.124 nan 8.210 nan 0.000 0.430 281 I N 2.429 122.930 120.570 -0.115 0.000 2.390 281 I HA 0.213 4.383 4.170 -0.001 0.000 0.283 281 I C -0.703 175.280 176.117 -0.223 0.000 1.016 281 I CA -0.363 60.782 61.300 -0.258 0.000 1.151 281 I CB 1.483 39.190 38.000 -0.490 0.000 1.293 281 I HN -0.106 nan 8.210 nan 0.000 0.458 282 L N 4.213 125.410 121.223 -0.044 0.000 2.397 282 L HA 0.553 4.892 4.340 -0.001 0.000 0.266 282 L C 1.679 178.196 176.870 -0.587 0.000 1.040 282 L CA -0.047 54.617 54.840 -0.292 0.000 0.800 282 L CB 0.720 42.585 42.059 -0.322 0.000 1.324 282 L HN 0.553 nan 8.230 nan 0.000 0.469 283 G N -0.137 108.172 108.800 -0.819 0.000 2.432 283 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 283 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 283 G C 1.470 175.822 174.900 -0.912 0.000 1.135 283 G CA 0.865 44.956 45.100 -1.680 0.000 0.767 283 G HN 0.725 nan 8.290 nan 0.000 0.550 284 R N -0.434 119.677 120.500 -0.648 0.000 2.152 284 R HA -0.038 4.301 4.340 -0.001 0.000 0.232 284 R C 1.948 177.990 176.300 -0.430 0.000 1.117 284 R CA 1.755 57.579 56.100 -0.460 0.000 0.981 284 R CB -0.691 29.333 30.300 -0.460 0.000 0.870 284 R HN 0.531 nan 8.270 nan 0.000 0.451 285 H N -0.688 118.149 119.070 -0.387 0.000 2.329 285 H HA 0.070 4.626 4.556 -0.001 0.000 0.306 285 H C 1.571 176.655 175.328 -0.406 0.000 1.062 285 H CA 1.259 57.065 56.048 -0.403 0.000 1.364 285 H CB -0.140 29.291 29.762 -0.551 0.000 1.409 285 H HN 0.037 nan 8.280 nan 0.000 0.519 286 F N 1.824 121.568 119.950 -0.343 0.000 2.115 286 F HA -0.228 4.298 4.527 -0.001 0.000 0.300 286 F C 2.119 177.820 175.800 -0.165 0.000 1.092 286 F CA 1.586 59.387 58.000 -0.332 0.000 1.245 286 F CB -0.463 38.212 39.000 -0.542 0.000 0.995 286 F HN 0.260 nan 8.300 nan 0.000 0.481 287 E N -0.996 119.200 120.200 -0.006 0.000 2.338 287 E HA -0.225 4.124 4.350 -0.001 0.000 0.197 287 E C 1.914 178.544 176.600 0.050 0.000 1.007 287 E CA 0.818 57.258 56.400 0.067 0.000 0.849 287 E CB -0.173 29.557 29.700 0.049 0.000 0.774 287 E HN 0.405 nan 8.360 nan 0.000 0.506 288 Q N -0.308 119.512 119.800 0.033 0.000 2.373 288 Q HA 0.130 4.470 4.340 -0.001 0.000 0.210 288 Q C 0.341 176.424 176.000 0.138 0.000 0.913 288 Q CA 0.156 55.999 55.803 0.066 0.000 0.911 288 Q CB 0.396 29.162 28.738 0.045 0.000 1.040 288 Q HN 0.172 nan 8.270 nan 0.000 0.521 289 M N 1.886 121.560 119.600 0.125 0.000 2.235 289 M HA -0.059 4.420 4.480 -0.001 0.000 0.336 289 M C 0.068 176.530 176.300 0.269 0.000 1.146 289 M CA 0.775 56.184 55.300 0.181 0.000 1.018 289 M CB 0.233 32.880 32.600 0.080 0.000 1.694 289 M HN -0.035 nan 8.290 nan 0.000 0.451 290 K N 1.470 121.986 120.400 0.194 0.000 2.336 290 K HA 0.024 4.343 4.320 -0.001 0.000 0.262 290 K C -0.352 176.181 176.600 -0.111 0.000 0.992 290 K CA -0.409 55.897 56.287 0.032 0.000 0.927 290 K CB 0.204 32.730 32.500 0.043 0.000 0.956 290 K HN 0.513 nan 8.250 nan 0.000 0.495 291 D N 1.396 121.526 120.400 -0.451 0.000 2.488 291 D HA -0.090 4.550 4.640 -0.001 0.000 0.238 291 D C -0.131 176.128 176.300 -0.069 0.000 1.138 291 D CA 0.874 54.673 54.000 -0.334 0.000 0.873 291 D CB 0.240 40.822 40.800 -0.362 0.000 1.183 291 D HN 0.495 nan 8.370 nan 0.000 0.458 292 D N 1.039 121.448 120.400 0.016 0.000 2.945 292 D HA -0.188 4.451 4.640 -0.001 0.000 0.225 292 D C -0.724 175.634 176.300 0.096 0.000 1.158 292 D CA 0.979 55.015 54.000 0.060 0.000 0.805 292 D CB -1.283 39.537 40.800 0.033 0.000 1.098 292 D HN 0.532 nan 8.370 nan 0.000 0.426 293 A N 0.410 123.314 122.820 0.141 0.000 2.488 293 A HA 0.438 4.757 4.320 -0.001 0.000 0.249 293 A C 0.772 178.497 177.584 0.235 0.000 1.083 293 A CA -0.004 52.168 52.037 0.226 0.000 0.768 293 A CB 0.345 19.551 19.000 0.342 0.000 1.017 293 A HN 0.331 nan 8.150 nan 0.000 0.496 294 I N 3.392 124.099 120.570 0.228 0.000 2.337 294 I HA 0.231 4.400 4.170 -0.001 0.000 0.291 294 I C -0.451 175.831 176.117 0.274 0.000 1.046 294 I CA -0.190 61.231 61.300 0.202 0.000 1.324 294 I CB 1.163 39.243 38.000 0.132 0.000 1.409 294 I HN 0.290 nan 8.210 nan 0.000 0.494 295 V N 6.436 126.498 119.914 0.247 0.000 2.513 295 V HA 0.554 4.673 4.120 -0.001 0.000 0.299 295 V C -0.105 176.105 176.094 0.194 0.000 1.035 295 V CA -0.447 61.999 62.300 0.244 0.000 0.889 295 V CB 1.593 33.549 31.823 0.222 0.000 0.988 295 V HN 1.006 nan 8.190 nan 0.000 0.440 296 C N 2.650 122.054 119.300 0.174 0.000 3.288 296 C HA 0.853 5.313 4.460 -0.001 0.000 0.318 296 C C -0.949 174.118 174.990 0.127 0.000 1.356 296 C CA -1.017 58.088 59.018 0.144 0.000 1.359 296 C CB 1.262 29.077 27.740 0.124 0.000 1.688 296 C HN 0.883 nan 8.230 nan 0.000 0.467 297 N N -0.233 118.539 118.700 0.121 0.000 2.238 297 N HA 0.700 5.440 4.740 -0.001 0.000 0.302 297 N C -0.661 174.912 175.510 0.105 0.000 1.072 297 N CA -0.725 52.390 53.050 0.108 0.000 0.792 297 N CB 1.848 40.403 38.487 0.113 0.000 1.425 297 N HN 0.935 nan 8.380 nan 0.000 0.478 298 I N 1.039 121.664 120.570 0.091 0.000 4.338 298 I HA 0.499 4.668 4.170 -0.001 0.000 0.329 298 I C 0.545 176.713 176.117 0.084 0.000 1.378 298 I CA -0.310 61.042 61.300 0.087 0.000 1.170 298 I CB 0.165 38.212 38.000 0.078 0.000 1.206 298 I HN 0.656 nan 8.210 nan 0.000 0.432 299 G N -0.353 108.498 108.800 0.085 0.000 2.406 299 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.251 299 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.251 299 G C 0.621 175.586 174.900 0.109 0.000 1.271 299 G CA 0.088 45.240 45.100 0.085 0.000 0.859 299 G HN 0.377 nan 8.290 nan 0.000 0.540 300 H N 1.874 120.905 119.070 -0.064 0.000 2.383 300 H HA -0.201 4.355 4.556 -0.001 0.000 0.286 300 H C 0.375 175.591 175.328 -0.187 0.000 1.126 300 H CA 1.393 57.334 56.048 -0.179 0.000 1.182 300 H CB -0.204 29.336 29.762 -0.371 0.000 1.352 300 H HN 0.336 nan 8.280 nan 0.000 0.480 301 F N -0.017 119.889 119.950 -0.072 0.000 2.457 301 F HA 0.186 4.713 4.527 -0.001 0.000 0.330 301 F C 1.278 177.047 175.800 -0.051 0.000 1.069 301 F CA -0.819 57.083 58.000 -0.164 0.000 1.009 301 F CB 0.786 39.676 39.000 -0.182 0.000 1.276 301 F HN 0.164 nan 8.300 nan 0.000 0.492 302 D N 0.031 120.549 120.400 0.198 0.000 2.587 302 D HA 0.022 4.661 4.640 -0.001 0.000 0.233 302 D C 0.730 177.072 176.300 0.070 0.000 1.213 302 D CA 0.255 54.322 54.000 0.112 0.000 0.827 302 D CB -0.406 40.442 40.800 0.081 0.000 1.006 302 D HN 0.293 nan 8.370 nan 0.000 0.490 303 V N -3.431 116.525 119.914 0.069 0.000 3.647 303 V HA 0.209 4.329 4.120 -0.001 0.000 0.279 303 V C 1.555 177.680 176.094 0.051 0.000 1.314 303 V CA 0.120 62.438 62.300 0.031 0.000 1.125 303 V CB -0.271 31.545 31.823 -0.012 0.000 0.907 303 V HN -0.014 nan 8.190 nan 0.000 0.434 304 E N 1.235 121.478 120.200 0.071 0.000 2.170 304 E HA 0.233 4.582 4.350 -0.001 0.000 0.191 304 E C 0.362 176.991 176.600 0.049 0.000 0.981 304 E CA 0.653 57.087 56.400 0.058 0.000 0.830 304 E CB 0.261 30.000 29.700 0.065 0.000 0.775 304 E HN 0.607 nan 8.360 nan 0.000 0.470 305 I N 1.594 122.210 120.570 0.077 0.000 2.412 305 I HA 0.106 4.275 4.170 -0.001 0.000 0.296 305 I C -0.280 175.929 176.117 0.154 0.000 0.987 305 I CA -0.772 60.591 61.300 0.105 0.000 1.180 305 I CB 1.499 39.593 38.000 0.157 0.000 1.340 305 I HN -0.209 nan 8.210 nan 0.000 0.455 306 D N 5.467 125.998 120.400 0.218 0.000 2.483 306 D HA 0.153 4.793 4.640 -0.001 0.000 0.220 306 D C 0.793 177.252 176.300 0.265 0.000 1.173 306 D CA 0.006 54.147 54.000 0.235 0.000 0.964 306 D CB 0.963 41.906 40.800 0.239 0.000 1.046 306 D HN 0.240 nan 8.370 nan 0.000 0.517 307 V N 3.664 123.669 119.914 0.152 0.000 2.591 307 V HA -0.204 3.915 4.120 -0.001 0.000 0.249 307 V C 2.058 178.172 176.094 0.033 0.000 1.053 307 V CA 1.190 63.525 62.300 0.058 0.000 1.068 307 V CB -0.313 31.562 31.823 0.087 0.000 0.689 307 V HN 0.365 nan 8.190 nan 0.000 0.462 308 K N -0.028 120.420 120.400 0.081 0.000 2.063 308 K HA -0.250 4.069 4.320 -0.001 0.000 0.208 308 K C 1.712 178.341 176.600 0.048 0.000 1.048 308 K CA 1.961 58.283 56.287 0.059 0.000 0.928 308 K CB -0.828 31.711 32.500 0.065 0.000 0.713 308 K HN 0.610 nan 8.250 nan 0.000 0.442 309 W N 1.407 122.663 121.300 -0.074 0.000 2.335 309 W HA -0.157 4.502 4.660 -0.001 0.000 0.311 309 W C 1.592 177.977 176.519 -0.222 0.000 1.213 309 W CA 1.456 58.743 57.345 -0.097 0.000 1.274 309 W CB -0.242 29.203 29.460 -0.025 0.000 1.148 309 W HN -0.008 nan 8.180 nan 0.000 0.498 310 L N 0.809 122.040 121.223 0.013 0.000 2.013 310 L HA -0.341 3.998 4.340 -0.001 0.000 0.212 310 L C 2.275 178.918 176.870 -0.378 0.000 1.073 310 L CA 1.839 56.418 54.840 -0.435 0.000 0.753 310 L CB -0.994 40.429 42.059 -1.059 0.000 0.890 310 L HN 0.085 nan 8.230 nan 0.000 0.432 311 N N 0.047 118.648 118.700 -0.165 0.000 2.223 311 N HA -0.180 4.559 4.740 -0.001 0.000 0.185 311 N C 1.379 176.832 175.510 -0.095 0.000 1.016 311 N CA 1.255 54.319 53.050 0.022 0.000 0.863 311 N CB -0.125 38.400 38.487 0.063 0.000 0.983 311 N HN 0.496 nan 8.380 nan 0.000 0.429 312 E N -0.604 119.464 120.200 -0.220 0.000 2.474 312 E HA 0.183 4.532 4.350 -0.001 0.000 0.195 312 E C 0.550 176.891 176.600 -0.432 0.000 1.039 312 E CA -0.027 56.217 56.400 -0.261 0.000 0.881 312 E CB 0.334 29.908 29.700 -0.210 0.000 0.970 312 E HN 0.345 nan 8.360 nan 0.000 0.486 313 N N 0.302 118.604 118.700 -0.665 0.000 2.266 313 N HA 0.100 4.839 4.740 -0.001 0.000 0.217 313 N C 0.225 175.436 175.510 -0.500 0.000 1.211 313 N CA 0.060 52.631 53.050 -0.798 0.000 0.881 313 N CB 0.896 38.336 38.487 -1.746 0.000 1.153 313 N HN -0.036 nan 8.380 nan 0.000 0.489 314 A N 1.261 123.860 122.820 -0.368 0.000 2.498 314 A HA 0.180 4.499 4.320 -0.001 0.000 0.239 314 A C 1.618 179.165 177.584 -0.061 0.000 1.068 314 A CA -0.091 51.879 52.037 -0.112 0.000 0.766 314 A CB 0.526 19.584 19.000 0.095 0.000 1.003 314 A HN -0.028 nan 8.150 nan 0.000 0.497 315 V N 1.490 121.391 119.914 -0.022 0.000 2.407 315 V HA -0.093 4.026 4.120 -0.001 0.000 0.248 315 V C 1.004 177.092 176.094 -0.010 0.000 1.055 315 V CA 2.497 64.786 62.300 -0.018 0.000 1.049 315 V CB -1.024 30.800 31.823 0.002 0.000 0.662 315 V HN 1.068 nan 8.190 nan 0.000 0.455 316 E N -1.023 119.184 120.200 0.011 0.000 2.388 316 E HA 0.463 4.812 4.350 -0.001 0.000 0.281 316 E C -0.895 175.692 176.600 -0.022 0.000 1.046 316 E CA -0.973 55.422 56.400 -0.008 0.000 0.825 316 E CB 1.505 31.196 29.700 -0.016 0.000 1.243 316 E HN 0.134 nan 8.360 nan 0.000 0.438 317 K N 1.874 122.213 120.400 -0.101 0.000 2.345 317 K HA 0.586 4.905 4.320 -0.001 0.000 0.255 317 K C -1.806 174.654 176.600 -0.232 0.000 0.934 317 K CA -0.789 55.321 56.287 -0.294 0.000 0.801 317 K CB 2.107 34.328 32.500 -0.464 0.000 1.137 317 K HN 0.370 nan 8.250 nan 0.000 0.424 318 V N 4.299 124.069 119.914 -0.240 0.000 2.483 318 V HA 0.244 4.363 4.120 -0.001 0.000 0.297 318 V C -0.491 175.509 176.094 -0.157 0.000 1.027 318 V CA -1.087 61.123 62.300 -0.150 0.000 0.855 318 V CB 1.535 33.306 31.823 -0.088 0.000 0.995 318 V HN 0.910 nan 8.190 nan 0.000 0.424 319 N N 4.748 123.374 118.700 -0.123 0.000 2.458 319 N HA 0.153 4.892 4.740 -0.001 0.000 0.270 319 N C 0.494 175.967 175.510 -0.062 0.000 1.102 319 N CA -0.464 52.528 53.050 -0.097 0.000 0.967 319 N CB 1.350 39.793 38.487 -0.074 0.000 1.078 319 N HN 0.532 nan 8.380 nan 0.000 0.471 320 I N 2.528 123.068 120.570 -0.050 0.000 2.480 320 I HA -0.038 4.132 4.170 -0.001 0.000 0.251 320 I C 0.890 176.992 176.117 -0.025 0.000 1.124 320 I CA 1.316 62.598 61.300 -0.030 0.000 1.444 320 I CB -0.904 37.085 38.000 -0.018 0.000 1.098 320 I HN 0.703 nan 8.210 nan 0.000 0.428 321 K N -0.483 119.899 120.400 -0.029 0.000 2.809 321 K HA 0.350 4.670 4.320 -0.001 0.000 0.293 321 K C -3.165 173.411 176.600 -0.040 0.000 1.061 321 K CA -1.373 54.898 56.287 -0.027 0.000 0.837 321 K CB 0.398 32.886 32.500 -0.019 0.000 1.524 321 K HN -0.384 nan 8.250 nan 0.000 0.370 322 P HA -0.017 nan 4.420 nan 0.000 0.261 322 P C -0.833 176.402 177.300 -0.109 0.000 1.173 322 P CA 0.761 63.813 63.100 -0.078 0.000 0.760 322 P CB 0.303 31.964 31.700 -0.066 0.000 0.783 323 Q N -0.602 119.099 119.800 -0.165 0.000 2.481 323 Q HA -0.141 4.198 4.340 -0.001 0.000 0.258 323 Q C -0.813 175.155 176.000 -0.055 0.000 0.961 323 Q CA 1.006 56.709 55.803 -0.167 0.000 1.121 323 Q CB -2.092 26.516 28.738 -0.217 0.000 1.503 323 Q HN 0.281 nan 8.270 nan 0.000 0.544 324 V N 0.748 120.641 119.914 -0.036 0.000 2.509 324 V HA 0.455 4.574 4.120 -0.001 0.000 0.289 324 V C -0.571 175.515 176.094 -0.013 0.000 1.026 324 V CA -0.854 61.446 62.300 -0.001 0.000 0.872 324 V CB 2.092 33.914 31.823 -0.002 0.000 1.017 324 V HN 0.069 nan 8.190 nan 0.000 0.436 325 D N 3.386 123.791 120.400 0.008 0.000 2.498 325 D HA 0.484 5.123 4.640 -0.001 0.000 0.247 325 D C -0.467 175.811 176.300 -0.035 0.000 1.070 325 D CA -0.627 53.327 54.000 -0.078 0.000 0.842 325 D CB 2.987 43.689 40.800 -0.162 0.000 1.361 325 D HN 0.365 nan 8.370 nan 0.000 0.484 326 R N 2.301 122.733 120.500 -0.113 0.000 2.320 326 R HA 0.292 4.632 4.340 -0.001 0.000 0.319 326 R C -1.104 175.158 176.300 -0.063 0.000 0.969 326 R CA -0.545 55.552 56.100 -0.005 0.000 0.857 326 R CB 0.390 30.692 30.300 0.004 0.000 1.160 326 R HN 0.309 nan 8.270 nan 0.000 0.491 327 Y N 3.259 123.567 120.300 0.014 0.000 2.310 327 Y HA 0.291 4.840 4.550 -0.001 0.000 0.326 327 Y C -0.007 175.907 175.900 0.023 0.000 1.151 327 Y CA -0.778 57.322 58.100 0.000 0.000 1.195 327 Y CB 1.199 39.642 38.460 -0.028 0.000 1.210 327 Y HN 0.408 nan 8.280 nan 0.000 0.483 328 L N 4.456 125.778 121.223 0.165 0.000 2.287 328 L HA 0.525 4.864 4.340 -0.001 0.000 0.287 328 L C -1.283 175.657 176.870 0.116 0.000 1.022 328 L CA -0.328 54.585 54.840 0.122 0.000 0.814 328 L CB 0.363 42.464 42.059 0.070 0.000 1.217 328 L HN 0.540 nan 8.230 nan 0.000 0.420 329 L N 4.722 126.025 121.223 0.134 0.000 2.399 329 L HA 0.413 4.752 4.340 -0.001 0.000 0.265 329 L C 1.339 178.253 176.870 0.073 0.000 1.089 329 L CA -0.780 54.129 54.840 0.114 0.000 0.802 329 L CB 1.016 43.182 42.059 0.178 0.000 1.180 329 L HN 0.674 nan 8.230 nan 0.000 0.454 330 K N 1.051 121.478 120.400 0.044 0.000 2.160 330 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 330 K C 1.385 177.995 176.600 0.016 0.000 1.047 330 K CA 1.677 57.977 56.287 0.022 0.000 0.930 330 K CB -0.215 32.291 32.500 0.010 0.000 0.720 330 K HN 0.641 nan 8.250 nan 0.000 0.450 331 N N 0.017 118.721 118.700 0.006 0.000 2.571 331 N HA -0.047 4.692 4.740 -0.001 0.000 0.189 331 N C 0.976 176.453 175.510 -0.056 0.000 1.154 331 N CA 1.139 54.147 53.050 -0.069 0.000 0.907 331 N CB 0.153 38.532 38.487 -0.179 0.000 0.977 331 N HN 0.265 nan 8.380 nan 0.000 0.449 332 G N -0.915 107.910 108.800 0.043 0.000 2.159 332 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.256 332 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.256 332 G C -0.436 174.611 174.900 0.246 0.000 0.977 332 G CA 0.177 45.344 45.100 0.112 0.000 0.652 332 G HN 0.668 nan 8.290 nan 0.000 0.531 333 H N 0.013 119.129 119.070 0.077 0.000 2.467 333 H HA 0.595 5.150 4.556 -0.001 0.000 0.331 333 H C 0.458 175.847 175.328 0.101 0.000 1.120 333 H CA -0.910 55.191 56.048 0.088 0.000 1.270 333 H CB 0.932 30.753 29.762 0.099 0.000 1.466 333 H HN 0.096 nan 8.280 nan 0.000 0.504 334 R N 1.787 122.399 120.500 0.185 0.000 2.536 334 R HA 0.389 4.728 4.340 -0.001 0.000 0.279 334 R C -0.692 175.708 176.300 0.167 0.000 1.001 334 R CA -0.465 55.727 56.100 0.153 0.000 1.027 334 R CB 0.783 31.145 30.300 0.102 0.000 1.096 334 R HN 0.474 nan 8.270 nan 0.000 0.502 335 I N 3.428 124.114 120.570 0.194 0.000 2.512 335 I HA 0.319 4.488 4.170 -0.001 0.000 0.287 335 I C -0.516 175.742 176.117 0.235 0.000 1.069 335 I CA -0.510 60.914 61.300 0.207 0.000 1.056 335 I CB 1.736 39.847 38.000 0.184 0.000 1.229 335 I HN 0.540 nan 8.210 nan 0.000 0.429 336 I N 6.267 126.956 120.570 0.199 0.000 2.291 336 I HA 0.277 4.446 4.170 -0.001 0.000 0.290 336 I C -0.024 176.216 176.117 0.205 0.000 1.050 336 I CA -0.291 61.119 61.300 0.183 0.000 1.245 336 I CB 1.220 39.296 38.000 0.126 0.000 1.405 336 I HN 0.282 nan 8.210 nan 0.000 0.478 337 L N 7.543 128.917 121.223 0.251 0.000 2.312 337 L HA 0.532 4.871 4.340 -0.001 0.000 0.281 337 L C -0.695 176.281 176.870 0.178 0.000 1.070 337 L CA -0.582 54.401 54.840 0.239 0.000 0.805 337 L CB 1.312 43.572 42.059 0.333 0.000 1.174 337 L HN 0.525 nan 8.230 nan 0.000 0.434 338 L N 4.805 126.119 121.223 0.153 0.000 2.317 338 L HA 0.442 4.781 4.340 -0.001 0.000 0.281 338 L C 1.046 177.985 176.870 0.115 0.000 1.024 338 L CA -0.558 54.349 54.840 0.112 0.000 0.810 338 L CB 1.559 43.678 42.059 0.100 0.000 1.240 338 L HN 0.869 nan 8.230 nan 0.000 0.427 339 A N 2.239 125.100 122.820 0.070 0.000 2.798 339 A HA -0.263 4.056 4.320 -0.001 0.000 0.282 339 A C 0.877 178.575 177.584 0.189 0.000 1.464 339 A CA 1.379 53.458 52.037 0.071 0.000 0.844 339 A CB -1.938 17.137 19.000 0.124 0.000 1.006 339 A HN 1.011 nan 8.150 nan 0.000 0.577 340 E N -3.725 116.580 120.200 0.175 0.000 2.539 340 E HA -0.202 4.147 4.350 -0.001 0.000 0.253 340 E C 1.231 177.959 176.600 0.213 0.000 1.145 340 E CA 1.437 57.972 56.400 0.225 0.000 0.738 340 E CB -1.746 28.137 29.700 0.306 0.000 1.308 340 E HN 2.501 nan 8.360 nan 0.000 0.409 341 G N -0.555 108.359 108.800 0.190 0.000 2.159 341 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.256 341 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.256 341 G C 0.265 175.263 174.900 0.165 0.000 0.977 341 G CA 0.580 45.780 45.100 0.167 0.000 0.652 341 G HN 0.288 nan 8.290 nan 0.000 0.531 342 R N -1.138 119.482 120.500 0.201 0.000 2.608 342 R HA 0.672 5.011 4.340 -0.001 0.000 0.255 342 R C 0.424 176.835 176.300 0.186 0.000 1.086 342 R CA -1.177 55.044 56.100 0.202 0.000 1.125 342 R CB 0.311 30.778 30.300 0.278 0.000 1.193 342 R HN 0.054 nan 8.270 nan 0.000 0.553 343 L N 1.662 122.991 121.223 0.177 0.000 2.700 343 L HA -0.125 4.214 4.340 -0.001 0.000 0.276 343 L C 1.324 178.274 176.870 0.133 0.000 1.200 343 L CA 0.804 55.729 54.840 0.142 0.000 0.951 343 L CB 0.205 42.340 42.059 0.127 0.000 1.226 343 L HN 0.544 nan 8.230 nan 0.000 0.489 344 V N 4.824 124.805 119.914 0.112 0.000 2.379 344 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 344 V C 2.066 178.211 176.094 0.085 0.000 1.044 344 V CA 1.770 64.130 62.300 0.100 0.000 1.036 344 V CB -0.291 31.589 31.823 0.095 0.000 0.664 344 V HN 1.110 nan 8.190 nan 0.000 0.453 345 N N 0.604 119.353 118.700 0.082 0.000 2.120 345 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 345 N C 1.701 177.246 175.510 0.058 0.000 1.024 345 N CA 2.115 55.214 53.050 0.081 0.000 0.852 345 N CB -0.775 37.781 38.487 0.114 0.000 1.003 345 N HN 0.506 nan 8.380 nan 0.000 0.424 346 L N -0.497 120.744 121.223 0.031 0.000 2.341 346 L HA 0.220 4.560 4.340 -0.001 0.000 0.214 346 L C 2.353 179.282 176.870 0.098 0.000 1.115 346 L CA 0.800 55.655 54.840 0.025 0.000 0.820 346 L CB -0.177 41.843 42.059 -0.064 0.000 0.944 346 L HN 0.344 nan 8.230 nan 0.000 0.452 347 G N -2.109 106.763 108.800 0.119 0.000 2.595 347 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.213 347 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.213 347 G C 1.179 176.112 174.900 0.055 0.000 1.141 347 G CA 0.332 45.513 45.100 0.135 0.000 0.806 347 G HN 0.374 nan 8.290 nan 0.000 0.530 348 C N 0.176 119.508 119.300 0.054 0.000 3.183 348 C HA 0.784 5.244 4.460 -0.001 0.000 0.285 348 C C 1.225 176.241 174.990 0.043 0.000 1.313 348 C CA 0.047 59.085 59.018 0.033 0.000 1.711 348 C CB -0.673 27.088 27.740 0.035 0.000 2.135 348 C HN 0.581 nan 8.230 nan 0.000 0.651 349 A N -0.157 122.697 122.820 0.057 0.000 2.583 349 A HA 0.750 5.069 4.320 -0.001 0.000 0.299 349 A C -0.077 177.548 177.584 0.070 0.000 1.258 349 A CA -0.184 51.891 52.037 0.063 0.000 0.682 349 A CB 0.296 19.337 19.000 0.068 0.000 1.332 349 A HN 0.013 nan 8.150 nan 0.000 0.485 350 M N 1.098 120.744 119.600 0.077 0.000 2.626 350 M HA 0.297 4.776 4.480 -0.001 0.000 0.262 350 M C 0.985 177.327 176.300 0.071 0.000 1.256 350 M CA 0.885 56.233 55.300 0.080 0.000 0.981 350 M CB -1.164 31.491 32.600 0.091 0.000 1.492 350 M HN 1.538 nan 8.290 nan 0.000 0.474 351 G N 0.921 109.755 108.800 0.058 0.000 2.645 351 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.239 351 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.239 351 G C -0.549 174.435 174.900 0.140 0.000 1.331 351 G CA -0.509 44.604 45.100 0.021 0.000 0.890 351 G HN 0.643 nan 8.290 nan 0.000 0.572 352 H N 1.333 120.397 119.070 -0.010 0.000 2.679 352 H HA 0.359 4.914 4.556 -0.001 0.000 0.369 352 H C -1.759 173.580 175.328 0.018 0.000 1.178 352 H CA -0.862 55.186 56.048 0.001 0.000 1.419 352 H CB 0.521 30.263 29.762 -0.034 0.000 1.458 352 H HN 0.354 nan 8.280 nan 0.000 0.605 353 P HA -0.016 nan 4.420 nan 0.000 0.272 353 P C 0.261 177.632 177.300 0.118 0.000 1.230 353 P CA -0.072 63.103 63.100 0.126 0.000 0.788 353 P CB 0.765 32.536 31.700 0.117 0.000 0.949 354 S N 0.379 116.151 115.700 0.119 0.000 2.359 354 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 354 S C 1.595 176.268 174.600 0.122 0.000 1.035 354 S CA 1.098 59.363 58.200 0.108 0.000 1.018 354 S CB -1.170 62.099 63.200 0.115 0.000 0.876 354 S HN 0.483 nan 8.310 nan 0.000 0.448 355 F N 2.066 122.035 119.950 0.033 0.000 2.091 355 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 355 F C 2.423 178.218 175.800 -0.008 0.000 1.103 355 F CA 1.343 59.369 58.000 0.043 0.000 1.228 355 F CB -0.658 38.362 39.000 0.033 0.000 0.984 355 F HN 0.045 nan 8.300 nan 0.000 0.477 356 V N 0.199 120.155 119.914 0.070 0.000 2.515 356 V HA -0.258 3.862 4.120 -0.001 0.000 0.250 356 V C 2.228 178.212 176.094 -0.182 0.000 1.058 356 V CA 1.586 63.851 62.300 -0.058 0.000 1.064 356 V CB -0.248 31.620 31.823 0.075 0.000 0.675 356 V HN 0.313 nan 8.190 nan 0.000 0.461 357 M N -0.553 118.936 119.600 -0.186 0.000 2.296 357 M HA -0.076 4.403 4.480 -0.001 0.000 0.265 357 M C 2.434 178.449 176.300 -0.475 0.000 1.064 357 M CA 1.808 56.829 55.300 -0.465 0.000 1.109 357 M CB -1.636 30.698 32.600 -0.442 0.000 1.396 357 M HN 0.473 nan 8.290 nan 0.000 0.430 358 S N 0.567 116.139 115.700 -0.213 0.000 2.382 358 S HA -0.157 4.312 4.470 -0.001 0.000 0.228 358 S C 1.725 176.290 174.600 -0.058 0.000 1.027 358 S CA 1.668 59.849 58.200 -0.033 0.000 0.991 358 S CB -0.101 63.136 63.200 0.062 0.000 0.823 358 S HN 0.478 nan 8.310 nan 0.000 0.469 359 N N 1.046 119.534 118.700 -0.352 0.000 2.058 359 N HA -0.021 4.718 4.740 -0.001 0.000 0.191 359 N C 1.996 177.400 175.510 -0.177 0.000 1.037 359 N CA 1.861 54.664 53.050 -0.411 0.000 0.848 359 N CB -0.471 37.681 38.487 -0.559 0.000 1.021 359 N HN 0.352 nan 8.380 nan 0.000 0.422 360 S N 0.165 115.748 115.700 -0.194 0.000 2.356 360 S HA -0.065 4.405 4.470 -0.001 0.000 0.223 360 S C 1.618 176.281 174.600 0.105 0.000 1.032 360 S CA 0.866 59.011 58.200 -0.091 0.000 1.005 360 S CB -0.474 62.605 63.200 -0.202 0.000 0.867 360 S HN 0.233 nan 8.310 nan 0.000 0.449 361 F N 2.290 122.242 119.950 0.005 0.000 2.216 361 F HA -0.034 4.492 4.527 -0.001 0.000 0.300 361 F C 2.726 178.535 175.800 0.015 0.000 1.085 361 F CA 0.446 58.455 58.000 0.015 0.000 1.326 361 F CB -1.883 37.120 39.000 0.005 0.000 1.027 361 F HN 0.161 nan 8.300 nan 0.000 0.497 362 T N -0.243 114.429 114.554 0.197 0.000 2.777 362 T HA -0.156 4.194 4.350 -0.001 0.000 0.266 362 T C 1.974 176.736 174.700 0.103 0.000 1.040 362 T CA 1.208 63.387 62.100 0.132 0.000 1.141 362 T CB -0.282 68.662 68.868 0.126 0.000 0.868 362 T HN 0.252 nan 8.240 nan 0.000 0.444 363 N N 0.820 119.574 118.700 0.090 0.000 2.120 363 N HA -0.103 4.636 4.740 -0.001 0.000 0.188 363 N C 2.088 177.650 175.510 0.086 0.000 1.024 363 N CA 0.940 54.036 53.050 0.076 0.000 0.852 363 N CB -0.100 38.425 38.487 0.063 0.000 1.003 363 N HN 0.394 nan 8.380 nan 0.000 0.424 364 Q N 0.715 120.592 119.800 0.128 0.000 2.050 364 Q HA -0.072 4.267 4.340 -0.001 0.000 0.202 364 Q C 2.328 178.361 176.000 0.056 0.000 0.980 364 Q CA 0.890 56.760 55.803 0.110 0.000 0.840 364 Q CB -0.426 28.418 28.738 0.177 0.000 0.898 364 Q HN 0.235 nan 8.270 nan 0.000 0.424 365 V N 1.031 120.978 119.914 0.055 0.000 2.343 365 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 365 V C 2.397 178.481 176.094 -0.017 0.000 1.051 365 V CA 1.643 63.949 62.300 0.010 0.000 1.036 365 V CB -0.583 31.252 31.823 0.019 0.000 0.654 365 V HN 0.335 nan 8.190 nan 0.000 0.451 366 M N -0.051 119.554 119.600 0.008 0.000 2.117 366 M HA -0.162 4.317 4.480 -0.001 0.000 0.262 366 M C 2.359 178.653 176.300 -0.009 0.000 1.065 366 M CA 2.125 57.424 55.300 -0.002 0.000 1.114 366 M CB -0.550 32.075 32.600 0.041 0.000 1.361 366 M HN 0.412 nan 8.290 nan 0.000 0.408 367 A N -0.403 122.413 122.820 -0.008 0.000 1.930 367 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 367 A C 2.092 179.631 177.584 -0.076 0.000 1.175 367 A CA 1.161 53.166 52.037 -0.053 0.000 0.627 367 A CB -0.458 18.519 19.000 -0.038 0.000 0.815 367 A HN 0.423 nan 8.150 nan 0.000 0.443 368 Q N -0.268 119.504 119.800 -0.046 0.000 2.079 368 Q HA -0.082 4.258 4.340 -0.001 0.000 0.200 368 Q C 2.090 178.086 176.000 -0.007 0.000 0.974 368 Q CA 1.362 57.140 55.803 -0.041 0.000 0.840 368 Q CB -0.369 28.337 28.738 -0.053 0.000 0.898 368 Q HN 0.783 nan 8.270 nan 0.000 0.430 369 I N 0.732 121.279 120.570 -0.039 0.000 2.252 369 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 369 I C 2.264 178.357 176.117 -0.039 0.000 1.102 369 I CA 0.786 62.057 61.300 -0.048 0.000 1.385 369 I CB -0.128 37.772 38.000 -0.167 0.000 1.064 369 I HN 0.103 nan 8.210 nan 0.000 0.414 370 E N 0.649 120.845 120.200 -0.006 0.000 2.007 370 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 370 E C 2.253 178.870 176.600 0.028 0.000 0.999 370 E CA 1.238 57.698 56.400 0.101 0.000 0.811 370 E CB -0.456 29.275 29.700 0.052 0.000 0.762 370 E HN 0.229 nan 8.360 nan 0.000 0.450 371 L N 0.370 121.500 121.223 -0.154 0.000 2.042 371 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 371 L C 2.181 179.088 176.870 0.061 0.000 1.076 371 L CA 1.521 56.292 54.840 -0.115 0.000 0.749 371 L CB -1.273 40.708 42.059 -0.131 0.000 0.893 371 L HN 0.390 nan 8.230 nan 0.000 0.432 372 W N -0.196 121.029 121.300 -0.125 0.000 2.444 372 W HA -0.181 4.479 4.660 -0.001 0.000 0.308 372 W C 2.152 178.592 176.519 -0.132 0.000 1.183 372 W CA 1.565 58.839 57.345 -0.117 0.000 1.340 372 W CB -0.022 29.361 29.460 -0.127 0.000 1.138 372 W HN 0.074 nan 8.180 nan 0.000 0.510 373 T N -0.499 113.930 114.554 -0.209 0.000 2.812 373 T HA -0.140 4.209 4.350 -0.001 0.000 0.264 373 T C -0.384 174.017 174.700 -0.498 0.000 1.042 373 T CA 1.209 63.035 62.100 -0.457 0.000 1.140 373 T CB -0.319 68.232 68.868 -0.529 0.000 0.870 373 T HN 0.112 nan 8.240 nan 0.000 0.445 374 H N 0.437 119.505 119.070 -0.002 0.000 2.418 374 H HA 0.254 4.810 4.556 -0.001 0.000 0.238 374 H C -1.844 173.543 175.328 0.097 0.000 1.403 374 H CA -1.984 54.081 56.048 0.028 0.000 1.419 374 H CB 1.301 31.108 29.762 0.075 0.000 1.463 374 H HN 0.163 nan 8.280 nan 0.000 0.515 375 P HA -0.150 nan 4.420 nan 0.000 0.215 375 P C 0.748 178.100 177.300 0.086 0.000 1.157 375 P CA 1.049 64.194 63.100 0.075 0.000 0.859 375 P CB 0.569 32.235 31.700 -0.057 0.000 0.786 376 D N -0.210 120.202 120.400 0.020 0.000 2.403 376 D HA -0.119 4.520 4.640 -0.001 0.000 0.227 376 D C 1.744 177.999 176.300 -0.074 0.000 0.995 376 D CA 0.711 54.700 54.000 -0.018 0.000 0.928 376 D CB -0.092 40.691 40.800 -0.029 0.000 0.887 376 D HN 0.318 nan 8.370 nan 0.000 0.529 377 K N -0.013 120.319 120.400 -0.113 0.000 2.361 377 K HA -0.046 4.274 4.320 -0.001 0.000 0.196 377 K C -0.303 175.849 176.600 -0.747 0.000 1.039 377 K CA 0.289 56.331 56.287 -0.407 0.000 1.001 377 K CB 0.403 32.616 32.500 -0.480 0.000 0.795 377 K HN 0.083 nan 8.250 nan 0.000 0.495 378 Y N 1.951 122.144 120.300 -0.179 0.000 2.749 378 Y HA 0.303 4.853 4.550 -0.001 0.000 0.343 378 Y C -2.293 173.567 175.900 -0.068 0.000 1.015 378 Y CA -2.778 55.115 58.100 -0.345 0.000 1.270 378 Y CB 0.992 39.256 38.460 -0.327 0.000 1.097 378 Y HN 0.058 nan 8.280 nan 0.000 0.571 379 P HA 0.045 nan 4.420 nan 0.000 0.273 379 P C -0.027 177.429 177.300 0.261 0.000 1.250 379 P CA -0.251 62.948 63.100 0.165 0.000 0.793 379 P CB 1.283 33.057 31.700 0.123 0.000 1.011 380 V N 0.706 120.713 119.914 0.154 0.000 2.539 380 V HA 0.371 4.491 4.120 -0.001 0.000 0.300 380 V C 1.246 177.392 176.094 0.087 0.000 1.019 380 V CA 1.782 64.155 62.300 0.122 0.000 1.160 380 V CB -0.937 30.931 31.823 0.076 0.000 0.901 380 V HN 1.117 nan 8.190 nan 0.000 0.481 381 G N 3.344 112.159 108.800 0.025 0.000 2.359 381 G HA2 0.328 4.287 3.960 -0.001 0.000 0.293 381 G HA3 0.328 4.287 3.960 -0.001 0.000 0.293 381 G C -1.350 173.351 174.900 -0.333 0.000 1.300 381 G CA -0.117 44.895 45.100 -0.146 0.000 0.888 381 G HN 1.226 nan 8.290 nan 0.000 0.541 382 V N 0.730 120.366 119.914 -0.464 0.000 2.357 382 V HA 0.823 4.942 4.120 -0.001 0.000 0.284 382 V C -0.197 175.522 176.094 -0.625 0.000 1.018 382 V CA -0.451 61.547 62.300 -0.504 0.000 0.841 382 V CB 0.318 31.776 31.823 -0.607 0.000 0.991 382 V HN 0.924 nan 8.190 nan 0.000 0.437 383 H N 5.645 124.624 119.070 -0.152 0.000 2.649 383 H HA 0.757 5.312 4.556 -0.002 0.000 0.337 383 H C -1.088 174.124 175.328 -0.194 0.000 1.282 383 H CA -0.597 55.394 56.048 -0.095 0.000 1.333 383 H CB 1.139 31.032 29.762 0.218 0.000 1.787 383 H HN 0.610 nan 8.280 nan 0.000 0.632 384 F N -0.149 119.989 119.950 0.313 0.000 2.575 384 F HA 0.326 4.852 4.527 -0.002 0.000 0.330 384 F C -0.404 175.523 175.800 0.212 0.000 1.056 384 F CA -1.013 57.114 58.000 0.211 0.000 0.964 384 F CB 0.921 40.029 39.000 0.181 0.000 1.258 384 F HN 0.177 nan 8.300 nan 0.000 0.484 385 L N 4.194 125.644 121.223 0.379 0.000 2.371 385 L HA 0.432 4.771 4.340 -0.001 0.000 0.272 385 L C -1.964 175.033 176.870 0.212 0.000 1.124 385 L CA -2.268 52.722 54.840 0.251 0.000 0.816 385 L CB -0.108 42.054 42.059 0.172 0.000 1.129 385 L HN 0.330 nan 8.230 nan 0.000 0.448 386 P HA 0.014 nan 4.420 nan 0.000 0.269 386 P C 0.163 177.514 177.300 0.085 0.000 1.209 386 P CA -0.254 62.916 63.100 0.116 0.000 0.776 386 P CB 0.656 32.407 31.700 0.084 0.000 0.876 387 K N 1.676 122.115 120.400 0.065 0.000 2.113 387 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 387 K C 1.922 178.544 176.600 0.036 0.000 1.047 387 K CA 1.411 57.731 56.287 0.056 0.000 0.928 387 K CB -0.056 32.477 32.500 0.054 0.000 0.716 387 K HN 0.165 nan 8.250 nan 0.000 0.446 388 K N 0.834 121.242 120.400 0.014 0.000 2.063 388 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 388 K C 1.962 178.579 176.600 0.028 0.000 1.048 388 K CA 1.365 57.650 56.287 -0.004 0.000 0.928 388 K CB -0.367 32.125 32.500 -0.013 0.000 0.713 388 K HN 0.246 nan 8.250 nan 0.000 0.442 389 L N 0.459 121.711 121.223 0.049 0.000 2.093 389 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 389 L C 2.225 179.126 176.870 0.051 0.000 1.085 389 L CA 1.083 55.960 54.840 0.062 0.000 0.755 389 L CB -0.475 41.632 42.059 0.080 0.000 0.904 389 L HN 0.141 nan 8.230 nan 0.000 0.435 390 D N 0.556 120.984 120.400 0.045 0.000 2.104 390 D HA -0.204 4.435 4.640 -0.001 0.000 0.194 390 D C 2.055 178.360 176.300 0.008 0.000 0.994 390 D CA 1.398 55.409 54.000 0.018 0.000 0.830 390 D CB 0.126 40.937 40.800 0.018 0.000 0.959 390 D HN 0.374 nan 8.370 nan 0.000 0.452 391 E N 0.103 120.329 120.200 0.044 0.000 2.150 391 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 391 E C 2.099 178.741 176.600 0.069 0.000 0.985 391 E CA 0.772 57.219 56.400 0.078 0.000 0.814 391 E CB -0.050 29.729 29.700 0.131 0.000 0.752 391 E HN 0.240 nan 8.360 nan 0.000 0.466 392 A N 1.273 124.128 122.820 0.057 0.000 1.933 392 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 392 A C 2.528 180.145 177.584 0.055 0.000 1.175 392 A CA 1.102 53.175 52.037 0.059 0.000 0.628 392 A CB -0.641 18.396 19.000 0.062 0.000 0.814 392 A HN 0.113 nan 8.150 nan 0.000 0.444 393 V N -0.213 119.726 119.914 0.041 0.000 2.343 393 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 393 V C 3.021 179.146 176.094 0.052 0.000 1.051 393 V CA 1.973 64.300 62.300 0.044 0.000 1.036 393 V CB -1.205 30.609 31.823 -0.017 0.000 0.654 393 V HN 0.619 nan 8.190 nan 0.000 0.451 394 A N -0.820 121.976 122.820 -0.041 0.000 1.898 394 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 394 A C 2.301 179.920 177.584 0.058 0.000 1.181 394 A CA 1.501 53.487 52.037 -0.086 0.000 0.620 394 A CB -0.496 18.436 19.000 -0.113 0.000 0.819 394 A HN 0.462 nan 8.150 nan 0.000 0.442 395 E N 0.279 120.521 120.200 0.069 0.000 2.097 395 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 395 E C 2.185 178.819 176.600 0.057 0.000 1.000 395 E CA 1.339 57.784 56.400 0.075 0.000 0.804 395 E CB -0.331 29.416 29.700 0.077 0.000 0.740 395 E HN 0.504 nan 8.360 nan 0.000 0.454 396 A N 0.018 122.861 122.820 0.038 0.000 2.070 396 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 396 A C 1.427 178.880 177.584 -0.219 0.000 1.159 396 A CA 1.659 53.640 52.037 -0.093 0.000 0.656 396 A CB -0.613 18.289 19.000 -0.164 0.000 0.800 396 A HN 0.292 nan 8.150 nan 0.000 0.453 397 H N -2.002 117.044 119.070 -0.041 0.000 2.622 397 H HA 0.260 4.815 4.556 -0.001 0.000 0.269 397 H C 1.403 176.825 175.328 0.158 0.000 0.977 397 H CA -0.053 56.007 56.048 0.020 0.000 1.179 397 H CB 0.212 29.860 29.762 -0.190 0.000 1.458 397 H HN 0.295 nan 8.280 nan 0.000 0.531 398 L N 0.311 121.639 121.223 0.175 0.000 2.046 398 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 398 L C 2.556 179.487 176.870 0.102 0.000 1.077 398 L CA 1.873 56.793 54.840 0.133 0.000 0.747 398 L CB -1.095 41.016 42.059 0.086 0.000 0.896 398 L HN 0.431 nan 8.230 nan 0.000 0.432 399 G N -0.855 107.989 108.800 0.073 0.000 2.491 399 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.218 399 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.218 399 G C 1.752 176.685 174.900 0.055 0.000 1.180 399 G CA 1.169 46.298 45.100 0.048 0.000 0.774 399 G HN 0.316 nan 8.290 nan 0.000 0.562 400 K N 0.313 120.768 120.400 0.093 0.000 2.113 400 K HA 0.036 4.356 4.320 -0.001 0.000 0.208 400 K C 2.330 178.944 176.600 0.024 0.000 1.047 400 K CA 1.008 57.348 56.287 0.088 0.000 0.928 400 K CB -0.436 32.188 32.500 0.208 0.000 0.716 400 K HN 0.370 nan 8.250 nan 0.000 0.446 401 L N -0.270 120.974 121.223 0.035 0.000 2.554 401 L HA 0.087 4.426 4.340 -0.001 0.000 0.226 401 L C 0.430 177.292 176.870 -0.014 0.000 1.137 401 L CA 0.495 55.314 54.840 -0.034 0.000 0.863 401 L CB -0.515 41.536 42.059 -0.014 0.000 0.985 401 L HN 0.423 nan 8.230 nan 0.000 0.451 402 N N -1.046 117.660 118.700 0.010 0.000 2.776 402 N HA -0.161 4.578 4.740 -0.001 0.000 0.250 402 N C -0.254 175.261 175.510 0.009 0.000 1.112 402 N CA -0.065 52.989 53.050 0.006 0.000 0.733 402 N CB -0.630 37.853 38.487 -0.007 0.000 1.097 402 N HN -0.002 nan 8.380 nan 0.000 0.558 403 V N 1.103 121.031 119.914 0.022 0.000 2.686 403 V HA 0.130 4.249 4.120 -0.001 0.000 0.295 403 V C 0.621 176.726 176.094 0.019 0.000 1.055 403 V CA 0.332 62.645 62.300 0.022 0.000 1.050 403 V CB 1.482 33.329 31.823 0.040 0.000 0.984 403 V HN 0.041 nan 8.190 nan 0.000 0.482 404 K N 5.176 125.582 120.400 0.011 0.000 2.404 404 K HA 0.405 4.724 4.320 -0.001 0.000 0.257 404 K C -0.821 175.779 176.600 0.001 0.000 1.026 404 K CA -0.811 55.479 56.287 0.006 0.000 0.951 404 K CB 1.671 34.172 32.500 0.001 0.000 1.203 404 K HN 0.363 nan 8.250 nan 0.000 0.446 405 L N 1.934 123.158 121.223 0.003 0.000 2.439 405 L HA 0.146 4.485 4.340 -0.001 0.000 0.269 405 L C 0.131 176.987 176.870 -0.024 0.000 1.179 405 L CA 0.710 55.543 54.840 -0.013 0.000 0.828 405 L CB 1.026 43.081 42.059 -0.006 0.000 1.106 405 L HN 0.497 nan 8.230 nan 0.000 0.467 406 T N 3.199 117.723 114.554 -0.049 0.000 2.922 406 T HA 0.384 4.733 4.350 -0.001 0.000 0.285 406 T C -0.494 174.171 174.700 -0.058 0.000 1.005 406 T CA -0.497 61.574 62.100 -0.048 0.000 1.061 406 T CB 1.101 69.935 68.868 -0.056 0.000 1.007 406 T HN 0.352 nan 8.240 nan 0.000 0.502 407 K N 2.277 122.660 120.400 -0.028 0.000 2.358 407 K HA 0.490 4.809 4.320 -0.001 0.000 0.260 407 K C -0.870 175.730 176.600 0.001 0.000 0.956 407 K CA -0.757 55.527 56.287 -0.004 0.000 0.834 407 K CB 0.544 33.056 32.500 0.020 0.000 1.102 407 K HN 0.230 nan 8.250 nan 0.000 0.431 408 L N 3.034 124.266 121.223 0.016 0.000 2.506 408 L HA 0.114 4.453 4.340 -0.001 0.000 0.281 408 L C 0.542 177.433 176.870 0.037 0.000 1.228 408 L CA 0.754 55.611 54.840 0.029 0.000 0.850 408 L CB 0.398 42.501 42.059 0.074 0.000 1.110 408 L HN 0.889 nan 8.230 nan 0.000 0.496 409 T N -0.720 113.850 114.554 0.027 0.000 2.874 409 T HA 0.191 4.540 4.350 -0.001 0.000 0.281 409 T C 0.982 175.704 174.700 0.036 0.000 0.994 409 T CA -0.714 61.400 62.100 0.024 0.000 1.015 409 T CB 0.939 69.813 68.868 0.010 0.000 1.028 409 T HN 0.532 nan 8.240 nan 0.000 0.523 410 E N 0.393 120.612 120.200 0.032 0.000 2.118 410 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 410 E C 1.892 178.518 176.600 0.044 0.000 0.992 410 E CA 1.304 57.726 56.400 0.037 0.000 0.804 410 E CB -0.183 29.534 29.700 0.028 0.000 0.741 410 E HN 0.785 nan 8.360 nan 0.000 0.458 411 K N 0.221 120.642 120.400 0.035 0.000 2.026 411 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 411 K C 2.275 178.917 176.600 0.069 0.000 1.048 411 K CA 1.452 57.763 56.287 0.040 0.000 0.929 411 K CB 0.016 32.522 32.500 0.011 0.000 0.713 411 K HN 0.069 nan 8.250 nan 0.000 0.439 412 Q N -0.254 119.578 119.800 0.054 0.000 2.046 412 Q HA -0.111 4.228 4.340 -0.001 0.000 0.200 412 Q C 2.100 178.181 176.000 0.134 0.000 0.975 412 Q CA 1.559 57.414 55.803 0.086 0.000 0.836 412 Q CB -0.173 28.591 28.738 0.042 0.000 0.896 412 Q HN 0.417 nan 8.270 nan 0.000 0.428 413 A N 0.764 123.644 122.820 0.099 0.000 1.948 413 A HA -0.268 4.052 4.320 -0.001 0.000 0.220 413 A C 2.039 179.678 177.584 0.092 0.000 1.177 413 A CA 1.466 53.562 52.037 0.100 0.000 0.636 413 A CB -0.438 18.613 19.000 0.085 0.000 0.815 413 A HN 0.294 nan 8.150 nan 0.000 0.449 414 Q N -1.932 117.924 119.800 0.093 0.000 2.049 414 Q HA -0.157 4.182 4.340 -0.001 0.000 0.198 414 Q C 2.022 178.085 176.000 0.106 0.000 0.971 414 Q CA 1.740 57.592 55.803 0.082 0.000 0.833 414 Q CB -0.516 28.268 28.738 0.077 0.000 0.896 414 Q HN 0.853 nan 8.270 nan 0.000 0.434 415 Y N 1.286 121.593 120.300 0.012 0.000 2.128 415 Y HA -0.196 4.355 4.550 0.000 0.000 0.284 415 Y C 2.017 177.923 175.900 0.010 0.000 1.154 415 Y CA 1.439 59.545 58.100 0.009 0.000 1.149 415 Y CB -0.280 38.185 38.460 0.007 0.000 0.976 415 Y HN 0.011 nan 8.280 nan 0.000 0.505 416 L N -0.479 120.802 121.223 0.096 0.000 2.395 416 L HA 0.065 4.404 4.340 -0.001 0.000 0.218 416 L C 1.616 178.467 176.870 -0.031 0.000 1.130 416 L CA 0.804 55.646 54.840 0.003 0.000 0.826 416 L CB -0.835 41.279 42.059 0.092 0.000 0.941 416 L HN 0.537 nan 8.230 nan 0.000 0.451 417 G N 1.400 110.196 108.800 -0.007 0.000 2.225 417 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.264 417 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.264 417 G C 0.041 174.942 174.900 0.002 0.000 1.060 417 G CA 0.684 45.777 45.100 -0.013 0.000 0.833 417 G HN 0.420 nan 8.290 nan 0.000 0.498 418 M N -2.132 117.485 119.600 0.029 0.000 2.631 418 M HA 0.833 5.313 4.480 -0.001 0.000 0.288 418 M C -3.068 173.257 176.300 0.041 0.000 1.260 418 M CA -2.542 52.774 55.300 0.027 0.000 0.842 418 M CB 1.921 34.554 32.600 0.055 0.000 1.743 418 M HN -0.099 nan 8.290 nan 0.000 0.461 419 P HA 0.283 nan 4.420 nan 0.000 0.278 419 P C 0.761 178.105 177.300 0.074 0.000 1.238 419 P CA -0.587 62.517 63.100 0.007 0.000 0.794 419 P CB 0.636 32.304 31.700 -0.053 0.000 0.955 420 I N 0.720 121.349 120.570 0.098 0.000 2.248 420 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 420 I C 1.019 177.296 176.117 0.268 0.000 1.107 420 I CA 1.898 63.301 61.300 0.172 0.000 1.373 420 I CB -0.854 37.209 38.000 0.105 0.000 1.055 420 I HN 0.422 nan 8.210 nan 0.000 0.418 421 N N 0.221 118.973 118.700 0.087 0.000 2.564 421 N HA 0.067 4.807 4.740 -0.001 0.000 0.202 421 N C 1.204 176.459 175.510 -0.425 0.000 1.052 421 N CA 0.486 53.533 53.050 -0.004 0.000 0.872 421 N CB -0.494 37.997 38.487 0.006 0.000 1.303 421 N HN 0.227 nan 8.380 nan 0.000 0.440 422 G N 3.208 111.819 108.800 -0.314 0.000 2.669 422 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.227 422 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.227 422 G C -2.301 172.187 174.900 -0.686 0.000 1.210 422 G CA -0.392 44.492 45.100 -0.360 0.000 0.855 422 G HN 0.060 nan 8.290 nan 0.000 0.551 423 P HA -0.077 nan 4.420 nan 0.000 0.261 423 P C 0.008 177.053 177.300 -0.425 0.000 1.165 423 P CA 0.455 63.308 63.100 -0.412 0.000 0.759 423 P CB 0.163 31.764 31.700 -0.164 0.000 0.772 424 F N 1.653 121.588 119.950 -0.025 0.000 2.765 424 F HA 0.166 4.692 4.527 -0.001 0.000 0.302 424 F C 1.358 177.052 175.800 -0.177 0.000 1.111 424 F CA 0.725 58.680 58.000 -0.075 0.000 1.359 424 F CB 0.017 38.984 39.000 -0.055 0.000 1.097 424 F HN 0.060 nan 8.300 nan 0.000 0.577 425 K N 0.653 121.018 120.400 -0.058 0.000 2.502 425 K HA 0.372 4.692 4.320 -0.001 0.000 0.257 425 K C -2.890 173.607 176.600 -0.172 0.000 0.938 425 K CA -1.811 54.323 56.287 -0.256 0.000 0.819 425 K CB 2.019 34.189 32.500 -0.550 0.000 1.333 425 K HN -0.278 nan 8.250 nan 0.000 0.434 426 P HA 0.079 nan 4.420 nan 0.000 0.272 426 P C -0.029 177.142 177.300 -0.216 0.000 1.230 426 P CA -0.083 62.865 63.100 -0.252 0.000 0.788 426 P CB 0.657 32.064 31.700 -0.489 0.000 0.949 427 D N -0.119 120.229 120.400 -0.087 0.000 2.221 427 D HA -0.172 4.467 4.640 -0.001 0.000 0.204 427 D C 1.587 177.897 176.300 0.017 0.000 0.982 427 D CA 1.420 55.421 54.000 0.002 0.000 0.857 427 D CB -0.371 40.465 40.800 0.059 0.000 0.934 427 D HN 0.630 nan 8.370 nan 0.000 0.475 428 H N -1.601 117.506 119.070 0.062 0.000 2.539 428 H HA -0.038 4.518 4.556 -0.001 0.000 0.267 428 H C 0.268 175.625 175.328 0.048 0.000 0.982 428 H CA -0.361 55.712 56.048 0.041 0.000 1.146 428 H CB -0.815 28.962 29.762 0.025 0.000 1.382 428 H HN 0.069 nan 8.280 nan 0.000 0.577 429 Y N 3.233 123.348 120.300 -0.309 0.000 2.620 429 Y HA -0.000 4.549 4.550 -0.002 0.000 0.330 429 Y C 1.151 176.982 175.900 -0.116 0.000 1.186 429 Y CA 0.177 58.107 58.100 -0.284 0.000 1.467 429 Y CB 0.511 38.680 38.460 -0.484 0.000 1.262 429 Y HN 0.051 nan 8.280 nan 0.000 0.550 430 R N 3.727 123.872 120.500 -0.591 0.000 2.334 430 R HA 0.089 4.428 4.340 -0.001 0.000 0.212 430 R C -0.701 175.505 176.300 -0.157 0.000 0.897 430 R CA -0.101 55.851 56.100 -0.246 0.000 1.056 430 R CB -0.001 30.183 30.300 -0.194 0.000 1.046 430 R HN 0.800 nan 8.270 nan 0.000 0.513 431 Y N 0.000 119.867 120.300 -0.721 0.000 2.660 431 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 431 Y CA 0.000 57.964 58.100 -0.226 0.000 1.940 431 Y CB 0.000 38.496 38.460 0.061 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758