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 1mlc_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGAE VMKPGASVKI ScKATGYTFS TYWIEWVKQR PGHGLEWIGE DATA SEQUENCE ILPGSGSTYY NEKFKGKATF TADTSSNTAY MQLSSLTSED SAVYYcARGD DATA SEQUENCE GNYGYWGQGT TLTVSSASTT PPSVFPLAPG SAAQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSSP RPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.971 176.000 -0.048 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 V N 2.595 122.422 119.914 -0.145 0.000 2.364 2 V HA 0.477 4.597 4.120 -0.000 0.000 0.272 2 V C -0.364 175.632 176.094 -0.164 0.000 1.036 2 V CA -0.249 61.881 62.300 -0.284 0.000 0.880 2 V CB 1.088 32.398 31.823 -0.855 0.000 0.991 2 V HN 0.667 nan 8.190 nan 0.000 0.460 3 Q N 4.233 124.006 119.800 -0.046 0.000 2.413 3 Q HA 0.749 5.089 4.340 -0.000 0.000 0.276 3 Q C -1.681 174.345 176.000 0.042 0.000 1.099 3 Q CA -0.862 54.955 55.803 0.025 0.000 0.814 3 Q CB 2.791 31.544 28.738 0.024 0.000 1.379 3 Q HN 0.474 nan 8.270 nan 0.000 0.436 4 L N 1.927 123.186 121.223 0.060 0.000 2.404 4 L HA 0.371 4.711 4.340 -0.000 0.000 0.272 4 L C -1.080 175.817 176.870 0.045 0.000 0.980 4 L CA -0.318 54.550 54.840 0.047 0.000 0.836 4 L CB 1.844 43.928 42.059 0.041 0.000 1.238 4 L HN 0.483 nan 8.230 nan 0.000 0.408 5 Q N 2.832 122.645 119.800 0.023 0.000 2.322 5 Q HA 0.512 4.851 4.340 -0.000 0.000 0.265 5 Q C -0.874 175.143 176.000 0.029 0.000 0.985 5 Q CA -0.300 55.520 55.803 0.028 0.000 0.849 5 Q CB 2.462 31.208 28.738 0.013 0.000 1.274 5 Q HN 0.624 nan 8.270 nan 0.000 0.449 6 E N 0.243 120.474 120.200 0.053 0.000 2.281 6 E HA 0.425 4.775 4.350 -0.000 0.000 0.257 6 E C -0.419 176.226 176.600 0.074 0.000 0.971 6 E CA -0.586 55.860 56.400 0.077 0.000 0.839 6 E CB 1.480 31.243 29.700 0.105 0.000 1.238 6 E HN 0.663 nan 8.360 nan 0.000 0.412 7 S N -0.368 115.388 115.700 0.093 0.000 2.624 7 S HA 0.478 4.948 4.470 -0.000 0.000 0.263 7 S C 0.461 175.103 174.600 0.070 0.000 1.287 7 S CA -0.299 57.950 58.200 0.081 0.000 0.990 7 S CB 1.102 64.364 63.200 0.104 0.000 0.950 7 S HN 0.549 nan 8.310 nan 0.000 0.561 8 G N -0.131 108.703 108.800 0.056 0.000 2.537 8 G HA2 0.608 4.568 3.960 -0.000 0.000 0.297 8 G HA3 0.608 4.568 3.960 -0.000 0.000 0.297 8 G C 0.169 175.098 174.900 0.047 0.000 1.310 8 G CA -0.650 44.477 45.100 0.044 0.000 1.027 8 G HN 1.252 nan 8.290 nan 0.000 0.505 9 A N -0.738 122.103 122.820 0.035 0.000 2.507 9 A HA 0.473 4.793 4.320 -0.000 0.000 0.235 9 A C 0.234 177.846 177.584 0.048 0.000 1.070 9 A CA 0.398 52.459 52.037 0.039 0.000 0.768 9 A CB 0.175 19.187 19.000 0.019 0.000 1.011 9 A HN 0.511 nan 8.150 nan 0.000 0.502 10 E N 0.058 120.296 120.200 0.064 0.000 2.293 10 E HA 0.534 4.884 4.350 -0.000 0.000 0.270 10 E C -1.607 175.046 176.600 0.087 0.000 0.879 10 E CA -0.589 55.852 56.400 0.068 0.000 0.756 10 E CB 2.164 31.906 29.700 0.069 0.000 1.208 10 E HN 0.334 nan 8.360 nan 0.000 0.428 11 V N 3.422 123.396 119.914 0.099 0.000 2.443 11 V HA 0.485 4.605 4.120 -0.000 0.000 0.293 11 V C -0.138 176.046 176.094 0.150 0.000 1.021 11 V CA -0.570 61.822 62.300 0.154 0.000 0.848 11 V CB 1.388 33.311 31.823 0.166 0.000 0.998 11 V HN 0.579 nan 8.190 nan 0.000 0.424 12 M N 3.286 122.974 119.600 0.147 0.000 2.619 12 M HA 0.630 5.109 4.480 -0.000 0.000 0.297 12 M C -0.659 175.689 176.300 0.080 0.000 1.229 12 M CA -1.065 54.293 55.300 0.096 0.000 0.860 12 M CB 2.563 35.204 32.600 0.068 0.000 1.741 12 M HN 0.371 nan 8.290 nan 0.000 0.462 13 K N 1.922 122.350 120.400 0.045 0.000 2.168 13 K HA 0.473 4.792 4.320 -0.000 0.000 0.258 13 K C -2.323 174.285 176.600 0.013 0.000 1.010 13 K CA -1.843 54.453 56.287 0.016 0.000 0.929 13 K CB -0.159 32.342 32.500 0.002 0.000 0.998 13 K HN 0.290 nan 8.250 nan 0.000 0.479 14 P HA 0.119 nan 4.420 nan 0.000 0.276 14 P C 0.498 177.794 177.300 -0.006 0.000 1.235 14 P CA 0.306 63.406 63.100 0.000 0.000 0.772 14 P CB 0.678 32.373 31.700 -0.009 0.000 0.871 15 G N 1.722 110.518 108.800 -0.006 0.000 2.259 15 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 15 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 15 G C 0.468 175.358 174.900 -0.016 0.000 1.001 15 G CA 0.140 45.232 45.100 -0.014 0.000 0.627 15 G HN 0.816 nan 8.290 nan 0.000 0.501 16 A N 0.075 122.889 122.820 -0.010 0.000 2.296 16 A HA 0.904 5.224 4.320 -0.000 0.000 0.276 16 A C 0.954 178.526 177.584 -0.021 0.000 1.356 16 A CA 1.166 53.195 52.037 -0.013 0.000 0.825 16 A CB 0.414 19.413 19.000 -0.002 0.000 1.308 16 A HN 2.056 nan 8.150 nan 0.000 0.515 17 S N -2.869 112.815 115.700 -0.027 0.000 2.697 17 S HA 0.751 5.221 4.470 -0.000 0.000 0.289 17 S C -0.931 173.645 174.600 -0.039 0.000 1.149 17 S CA -0.240 57.934 58.200 -0.044 0.000 0.850 17 S CB 1.168 64.331 63.200 -0.062 0.000 1.151 17 S HN 1.829 nan 8.310 nan 0.000 0.491 18 V N -0.111 119.767 119.914 -0.060 0.000 3.147 18 V HA 0.759 4.878 4.120 -0.000 0.000 0.306 18 V C -1.829 174.215 176.094 -0.084 0.000 1.209 18 V CA -0.690 61.577 62.300 -0.054 0.000 1.023 18 V CB 2.258 34.054 31.823 -0.045 0.000 1.059 18 V HN 1.048 nan 8.190 nan 0.000 0.435 19 K N 5.101 125.472 120.400 -0.047 0.000 2.656 19 K HA 0.538 4.858 4.320 -0.000 0.000 0.241 19 K C -1.330 175.302 176.600 0.054 0.000 0.967 19 K CA -0.468 55.805 56.287 -0.024 0.000 0.946 19 K CB 1.218 33.705 32.500 -0.022 0.000 1.164 19 K HN 0.659 nan 8.250 nan 0.000 0.459 20 I N 3.197 123.778 120.570 0.017 0.000 2.371 20 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 20 I C 0.582 176.845 176.117 0.243 0.000 1.028 20 I CA -0.268 61.092 61.300 0.099 0.000 1.345 20 I CB 1.430 39.430 38.000 -0.000 0.000 1.407 20 I HN 0.529 nan 8.210 nan 0.000 0.501 21 S N 5.446 121.307 115.700 0.269 0.000 2.578 21 S HA 0.588 5.058 4.470 -0.000 0.000 0.301 21 S C -0.731 173.963 174.600 0.157 0.000 1.091 21 S CA -0.719 57.567 58.200 0.144 0.000 1.032 21 S CB 2.035 65.242 63.200 0.012 0.000 1.064 21 S HN 0.764 nan 8.310 nan 0.000 0.508 22 c N 3.538 122.154 118.600 0.027 0.000 2.789 22 c HA 0.543 5.113 4.570 -0.000 0.000 0.324 22 c C -0.524 173.532 174.090 -0.057 0.000 1.042 22 c CA -0.599 55.732 56.329 0.003 0.000 1.396 22 c CB -0.324 42.147 42.510 -0.065 0.000 1.870 22 c HN 0.995 nan 8.230 nan 0.000 0.470 23 K N 3.693 124.051 120.400 -0.070 0.000 2.227 23 K HA 0.698 5.017 4.320 -0.000 0.000 0.280 23 K C -0.377 176.176 176.600 -0.078 0.000 1.041 23 K CA 0.073 56.286 56.287 -0.122 0.000 0.905 23 K CB 1.375 33.810 32.500 -0.108 0.000 1.068 23 K HN 0.822 nan 8.250 nan 0.000 0.470 24 A N 2.945 125.696 122.820 -0.115 0.000 2.335 24 A HA 0.445 4.764 4.320 -0.000 0.000 0.304 24 A C -0.457 177.067 177.584 -0.099 0.000 1.118 24 A CA -0.675 51.369 52.037 0.012 0.000 0.757 24 A CB 1.093 20.255 19.000 0.270 0.000 1.188 24 A HN 0.738 nan 8.150 nan 0.000 0.460 25 T N -1.069 113.469 114.554 -0.026 0.000 2.924 25 T HA 0.717 5.067 4.350 -0.000 0.000 0.291 25 T C 0.752 175.466 174.700 0.024 0.000 1.045 25 T CA 0.114 62.175 62.100 -0.066 0.000 1.015 25 T CB 1.574 70.406 68.868 -0.060 0.000 1.103 25 T HN 2.403 nan 8.240 nan 0.000 0.496 26 G N 0.570 109.368 108.800 -0.004 0.000 2.159 26 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.227 26 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.227 26 G C -0.242 174.754 174.900 0.159 0.000 0.986 26 G CA 0.480 45.611 45.100 0.050 0.000 0.651 26 G HN 1.909 nan 8.290 nan 0.000 0.523 27 Y N -2.668 117.611 120.300 -0.035 0.000 2.702 27 Y HA 0.642 5.192 4.550 -0.000 0.000 0.336 27 Y C -0.065 175.891 175.900 0.093 0.000 1.203 27 Y CA -0.941 57.166 58.100 0.011 0.000 1.072 27 Y CB 0.180 38.606 38.460 -0.056 0.000 1.327 27 Y HN 0.202 nan 8.280 nan 0.000 0.456 28 T N 3.628 118.277 114.554 0.157 0.000 2.825 28 T HA 0.023 4.373 4.350 -0.000 0.000 0.270 28 T C 0.580 175.292 174.700 0.021 0.000 0.919 28 T CA 0.148 62.287 62.100 0.064 0.000 1.159 28 T CB -0.593 68.338 68.868 0.105 0.000 0.889 28 T HN 0.616 nan 8.240 nan 0.000 0.565 29 F N 3.372 123.051 119.950 -0.452 0.000 2.287 29 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 29 F C 2.210 177.938 175.800 -0.121 0.000 1.069 29 F CA 1.457 59.175 58.000 -0.470 0.000 1.372 29 F CB -0.164 38.577 39.000 -0.431 0.000 1.056 29 F HN 0.559 nan 8.300 nan 0.000 0.523 30 S N -2.599 113.045 115.700 -0.094 0.000 2.558 30 S HA -0.011 4.459 4.470 -0.000 0.000 0.217 30 S C 1.691 176.175 174.600 -0.193 0.000 0.975 30 S CA 0.771 58.864 58.200 -0.178 0.000 0.912 30 S CB -0.391 62.765 63.200 -0.074 0.000 0.776 30 S HN 0.330 nan 8.310 nan 0.000 0.526 31 T N 0.813 115.307 114.554 -0.100 0.000 2.901 31 T HA 0.220 4.570 4.350 -0.000 0.000 0.252 31 T C -0.032 174.478 174.700 -0.316 0.000 1.035 31 T CA 0.710 62.698 62.100 -0.186 0.000 1.142 31 T CB -0.186 68.569 68.868 -0.187 0.000 0.869 31 T HN 0.410 nan 8.240 nan 0.000 0.442 32 Y N -0.854 119.447 120.300 0.002 0.000 2.403 32 Y HA 0.422 4.971 4.550 -0.001 0.000 0.323 32 Y C -0.355 175.506 175.900 -0.065 0.000 1.226 32 Y CA -1.845 56.271 58.100 0.025 0.000 1.235 32 Y CB 0.624 39.123 38.460 0.066 0.000 1.248 32 Y HN 0.162 nan 8.280 nan 0.000 0.489 33 W N 2.139 123.500 121.300 0.103 0.000 2.313 33 W HA 0.483 5.142 4.660 -0.000 0.000 0.328 33 W C -0.900 175.593 176.519 -0.043 0.000 1.197 33 W CA -0.272 57.076 57.345 0.005 0.000 1.235 33 W CB 0.414 29.893 29.460 0.031 0.000 1.158 33 W HN 0.146 nan 8.180 nan 0.000 0.578 34 I N 3.095 123.722 120.570 0.096 0.000 2.331 34 I HA 0.104 4.273 4.170 -0.000 0.000 0.292 34 I C 0.129 176.129 176.117 -0.195 0.000 0.998 34 I CA -0.358 60.867 61.300 -0.124 0.000 1.267 34 I CB 0.628 38.501 38.000 -0.212 0.000 1.386 34 I HN 0.325 nan 8.210 nan 0.000 0.476 35 E N 5.192 125.206 120.200 -0.310 0.000 2.191 35 E HA 0.350 4.700 4.350 -0.000 0.000 0.274 35 E C -1.569 174.677 176.600 -0.590 0.000 0.948 35 E CA -0.688 55.511 56.400 -0.335 0.000 0.802 35 E CB 1.583 31.259 29.700 -0.039 0.000 1.137 35 E HN 0.382 nan 8.360 nan 0.000 0.397 36 W N 1.165 122.154 121.300 -0.517 0.000 2.606 36 W HA 0.490 5.149 4.660 -0.001 0.000 0.332 36 W C -0.606 175.761 176.519 -0.253 0.000 1.052 36 W CA -0.485 56.678 57.345 -0.303 0.000 1.223 36 W CB 1.572 30.896 29.460 -0.226 0.000 1.383 36 W HN 0.166 nan 8.180 nan 0.000 0.524 37 V N 2.477 122.519 119.914 0.214 0.000 2.876 37 V HA 0.515 4.635 4.120 -0.000 0.000 0.312 37 V C -0.672 175.647 176.094 0.376 0.000 1.085 37 V CA -1.515 60.949 62.300 0.273 0.000 0.945 37 V CB 2.052 34.065 31.823 0.318 0.000 1.017 37 V HN 0.444 nan 8.190 nan 0.000 0.428 38 K N 2.937 123.497 120.400 0.267 0.000 2.378 38 K HA 0.676 4.996 4.320 -0.000 0.000 0.252 38 K C -1.111 175.561 176.600 0.121 0.000 0.931 38 K CA -0.636 55.712 56.287 0.101 0.000 0.794 38 K CB 2.138 34.688 32.500 0.082 0.000 1.181 38 K HN 0.710 nan 8.250 nan 0.000 0.425 39 Q N 4.019 123.845 119.800 0.043 0.000 2.490 39 Q HA 0.254 4.593 4.340 -0.000 0.000 0.255 39 Q C -1.375 174.649 176.000 0.039 0.000 0.997 39 Q CA -0.629 55.241 55.803 0.111 0.000 0.709 39 Q CB 1.228 30.099 28.738 0.221 0.000 1.255 39 Q HN 0.568 nan 8.270 nan 0.000 0.486 40 R N 3.453 124.009 120.500 0.092 0.000 2.357 40 R HA 0.376 4.716 4.340 -0.000 0.000 0.296 40 R C -2.195 174.227 176.300 0.203 0.000 1.052 40 R CA -1.756 54.428 56.100 0.140 0.000 0.988 40 R CB 0.771 31.178 30.300 0.180 0.000 1.025 40 R HN 0.403 nan 8.270 nan 0.000 0.469 41 P HA 0.062 nan 4.420 nan 0.000 0.269 41 P C 0.113 177.462 177.300 0.082 0.000 1.252 41 P CA 0.558 63.719 63.100 0.103 0.000 0.780 41 P CB 1.018 32.768 31.700 0.084 0.000 0.829 42 G N 2.391 111.196 108.800 0.008 0.000 2.316 42 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.203 42 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.203 42 G C 0.135 174.805 174.900 -0.384 0.000 0.999 42 G CA -0.433 44.560 45.100 -0.179 0.000 0.649 42 G HN 0.664 nan 8.290 nan 0.000 0.489 43 H N 0.453 119.559 119.070 0.061 0.000 2.630 43 H HA 0.629 5.184 4.556 -0.000 0.000 0.343 43 H C 1.161 176.534 175.328 0.076 0.000 1.232 43 H CA -0.220 55.872 56.048 0.073 0.000 1.294 43 H CB 1.227 31.043 29.762 0.090 0.000 1.746 43 H HN 0.323 nan 8.280 nan 0.000 0.593 44 G N 0.094 109.022 108.800 0.214 0.000 2.514 44 G HA2 0.339 4.299 3.960 -0.000 0.000 0.245 44 G HA3 0.339 4.299 3.960 -0.000 0.000 0.245 44 G C -0.130 174.884 174.900 0.189 0.000 1.488 44 G CA -0.558 44.637 45.100 0.159 0.000 1.063 44 G HN 0.313 nan 8.290 nan 0.000 0.557 45 L N -0.665 120.671 121.223 0.189 0.000 2.399 45 L HA 0.547 4.886 4.340 -0.000 0.000 0.265 45 L C 0.157 177.184 176.870 0.261 0.000 1.089 45 L CA -0.264 54.713 54.840 0.228 0.000 0.802 45 L CB 1.678 43.880 42.059 0.239 0.000 1.180 45 L HN 0.540 nan 8.230 nan 0.000 0.454 46 E N 0.584 120.961 120.200 0.295 0.000 2.274 46 E HA 0.144 4.494 4.350 -0.000 0.000 0.269 46 E C -1.846 174.985 176.600 0.385 0.000 0.891 46 E CA -0.685 55.924 56.400 0.349 0.000 0.784 46 E CB 1.109 31.021 29.700 0.354 0.000 1.225 46 E HN 0.470 nan 8.360 nan 0.000 0.412 47 W N 7.156 128.596 121.300 0.233 0.000 2.368 47 W HA 0.212 4.872 4.660 -0.000 0.000 0.316 47 W C 0.096 176.730 176.519 0.190 0.000 1.375 47 W CA -0.056 57.408 57.345 0.199 0.000 1.261 47 W CB 0.452 30.034 29.460 0.204 0.000 1.298 47 W HN 0.652 nan 8.180 nan 0.000 0.539 48 I N 4.582 124.966 120.570 -0.311 0.000 2.364 48 I HA 0.291 4.461 4.170 -0.000 0.000 0.241 48 I C 1.478 177.304 176.117 -0.485 0.000 1.082 48 I CA 1.039 62.028 61.300 -0.518 0.000 1.401 48 I CB -0.575 37.126 38.000 -0.498 0.000 1.126 48 I HN 0.573 nan 8.210 nan 0.000 0.429 49 G N 0.637 108.907 108.800 -0.884 0.000 2.348 49 G HA2 0.346 4.305 3.960 -0.000 0.000 0.296 49 G HA3 0.346 4.305 3.960 -0.000 0.000 0.296 49 G C -1.838 172.516 174.900 -0.909 0.000 1.258 49 G CA -0.455 43.994 45.100 -1.084 0.000 0.868 49 G HN 0.287 nan 8.290 nan 0.000 0.488 50 E N -1.466 118.452 120.200 -0.469 0.000 2.390 50 E HA 0.701 5.050 4.350 -0.000 0.000 0.277 50 E C -1.820 174.739 176.600 -0.068 0.000 0.939 50 E CA -0.981 55.269 56.400 -0.251 0.000 0.769 50 E CB 2.821 32.610 29.700 0.149 0.000 1.251 50 E HN 0.756 nan 8.360 nan 0.000 0.450 51 I N 2.225 122.816 120.570 0.035 0.000 2.498 51 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 51 I C -1.642 174.489 176.117 0.022 0.000 1.032 51 I CA -1.343 60.033 61.300 0.127 0.000 1.073 51 I CB 1.676 39.715 38.000 0.066 0.000 1.251 51 I HN 0.600 nan 8.210 nan 0.000 0.426 52 L N 10.416 131.417 121.223 -0.369 0.000 2.270 52 L HA 0.597 4.936 4.340 -0.000 0.000 0.286 52 L C -2.364 174.251 176.870 -0.426 0.000 1.059 52 L CA -2.033 52.333 54.840 -0.791 0.000 0.839 52 L CB 0.180 41.309 42.059 -1.550 0.000 1.221 52 L HN 0.371 nan 8.230 nan 0.000 0.431 53 P HA 0.226 nan 4.420 nan 0.000 0.264 53 P C 0.779 177.952 177.300 -0.210 0.000 1.193 53 P CA 0.915 63.834 63.100 -0.302 0.000 0.763 53 P CB 0.781 32.053 31.700 -0.714 0.000 0.810 54 G N 2.515 111.279 108.800 -0.061 0.000 2.284 54 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.247 54 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.247 54 G C 1.321 176.193 174.900 -0.048 0.000 1.012 54 G CA 0.669 45.754 45.100 -0.025 0.000 0.618 54 G HN 0.600 nan 8.290 nan 0.000 0.521 55 S N -0.366 115.274 115.700 -0.100 0.000 2.446 55 S HA 0.412 4.882 4.470 -0.000 0.000 0.225 55 S C 2.351 176.932 174.600 -0.032 0.000 1.016 55 S CA 1.709 59.856 58.200 -0.087 0.000 0.943 55 S CB 0.281 63.384 63.200 -0.162 0.000 0.786 55 S HN 2.468 nan 8.310 nan 0.000 0.508 56 G N 0.455 109.250 108.800 -0.008 0.000 2.184 56 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.206 56 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.206 56 G C 0.086 175.038 174.900 0.087 0.000 0.995 56 G CA 0.121 45.249 45.100 0.047 0.000 0.651 56 G HN 0.830 nan 8.290 nan 0.000 0.511 57 S N 1.204 116.944 115.700 0.067 0.000 2.489 57 S HA 0.717 5.187 4.470 -0.000 0.000 0.277 57 S C 0.367 175.111 174.600 0.238 0.000 1.230 57 S CA 1.007 59.295 58.200 0.147 0.000 1.053 57 S CB 0.829 64.075 63.200 0.076 0.000 0.955 57 S HN 1.434 nan 8.310 nan 0.000 0.488 58 T N 2.416 117.176 114.554 0.344 0.000 2.843 58 T HA 0.614 4.963 4.350 -0.000 0.000 0.302 58 T C -1.476 173.426 174.700 0.336 0.000 1.232 58 T CA -0.722 61.587 62.100 0.348 0.000 1.009 58 T CB 1.386 70.416 68.868 0.270 0.000 1.254 58 T HN 0.622 nan 8.240 nan 0.000 0.504 59 Y N 0.661 120.972 120.300 0.018 0.000 2.441 59 Y HA 0.621 5.170 4.550 -0.001 0.000 0.334 59 Y C -2.246 173.578 175.900 -0.127 0.000 1.061 59 Y CA -1.395 56.736 58.100 0.052 0.000 1.032 59 Y CB 1.473 40.023 38.460 0.151 0.000 1.266 59 Y HN 0.822 nan 8.280 nan 0.000 0.441 60 Y N 3.656 123.840 120.300 -0.192 0.000 2.387 60 Y HA 0.319 4.869 4.550 -0.001 0.000 0.330 60 Y C 0.319 176.139 175.900 -0.133 0.000 1.133 60 Y CA -0.768 57.265 58.100 -0.111 0.000 1.152 60 Y CB 1.000 39.393 38.460 -0.110 0.000 1.215 60 Y HN 0.662 nan 8.280 nan 0.000 0.466 61 N N 2.203 121.106 118.700 0.339 0.000 2.497 61 N HA -0.055 4.685 4.740 -0.000 0.000 0.271 61 N C 1.003 176.678 175.510 0.275 0.000 1.142 61 N CA 0.267 53.596 53.050 0.465 0.000 0.965 61 N CB 0.845 39.748 38.487 0.693 0.000 1.077 61 N HN 0.918 nan 8.380 nan 0.000 0.462 62 E N 3.075 123.370 120.200 0.159 0.000 2.208 62 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 62 E C 0.906 177.524 176.600 0.030 0.000 1.014 62 E CA 1.349 57.793 56.400 0.073 0.000 0.819 62 E CB 0.205 29.945 29.700 0.067 0.000 0.735 62 E HN 0.610 nan 8.360 nan 0.000 0.469 63 K N -0.928 119.479 120.400 0.011 0.000 2.097 63 K HA -0.111 4.208 4.320 -0.000 0.000 0.205 63 K C 1.634 178.010 176.600 -0.372 0.000 1.050 63 K CA 1.188 57.355 56.287 -0.201 0.000 0.938 63 K CB 0.018 32.336 32.500 -0.303 0.000 0.718 63 K HN 0.127 nan 8.250 nan 0.000 0.442 64 F N 0.806 120.766 119.950 0.018 0.000 2.582 64 F HA 0.148 4.674 4.527 -0.000 0.000 0.290 64 F C 0.616 176.329 175.800 -0.144 0.000 1.115 64 F CA -0.146 57.837 58.000 -0.028 0.000 1.445 64 F CB 0.076 39.097 39.000 0.036 0.000 1.126 64 F HN -0.242 nan 8.300 nan 0.000 0.574 65 K N 0.704 121.124 120.400 0.033 0.000 2.440 65 K HA 0.200 4.520 4.320 -0.000 0.000 0.275 65 K C 1.143 177.589 176.600 -0.256 0.000 1.082 65 K CA 1.250 57.396 56.287 -0.236 0.000 1.135 65 K CB -0.326 32.120 32.500 -0.091 0.000 0.864 65 K HN 0.458 nan 8.250 nan 0.000 0.479 66 G N 3.430 111.995 108.800 -0.392 0.000 2.232 66 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.226 66 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.226 66 G C 0.729 175.500 174.900 -0.215 0.000 0.996 66 G CA 0.584 45.532 45.100 -0.253 0.000 0.626 66 G HN 0.690 nan 8.290 nan 0.000 0.509 67 K N 0.174 120.456 120.400 -0.196 0.000 2.474 67 K HA 0.774 5.094 4.320 -0.000 0.000 0.202 67 K C 1.132 177.634 176.600 -0.162 0.000 1.248 67 K CA 1.070 57.280 56.287 -0.129 0.000 0.946 67 K CB 0.547 33.019 32.500 -0.046 0.000 1.102 67 K HN 0.992 nan 8.250 nan 0.000 0.541 68 A N 0.874 123.560 122.820 -0.222 0.000 2.282 68 A HA 0.632 4.952 4.320 -0.000 0.000 0.319 68 A C -0.847 176.411 177.584 -0.542 0.000 1.121 68 A CA -0.351 51.465 52.037 -0.369 0.000 0.836 68 A CB 0.910 19.690 19.000 -0.367 0.000 1.146 68 A HN 0.293 nan 8.150 nan 0.000 0.494 69 T N 0.785 115.008 114.554 -0.552 0.000 3.548 69 T HA 0.451 4.801 4.350 -0.000 0.000 0.329 69 T C -1.177 173.383 174.700 -0.234 0.000 0.960 69 T CA -0.312 61.562 62.100 -0.378 0.000 1.041 69 T CB 0.035 68.758 68.868 -0.241 0.000 1.065 69 T HN 0.303 nan 8.240 nan 0.000 0.459 70 F N 2.880 122.915 119.950 0.142 0.000 2.404 70 F HA 0.726 5.252 4.527 -0.001 0.000 0.345 70 F C 1.321 177.199 175.800 0.129 0.000 1.110 70 F CA -0.691 57.352 58.000 0.072 0.000 1.130 70 F CB 1.323 40.361 39.000 0.064 0.000 1.129 70 F HN 0.736 nan 8.300 nan 0.000 0.500 71 T N -0.460 114.310 114.554 0.360 0.000 2.778 71 T HA 0.965 5.314 4.350 -0.000 0.000 0.293 71 T C -1.092 173.841 174.700 0.388 0.000 1.144 71 T CA -0.956 61.319 62.100 0.292 0.000 1.010 71 T CB 1.962 70.939 68.868 0.182 0.000 1.325 71 T HN 1.002 nan 8.240 nan 0.000 0.515 72 A N 0.394 123.432 122.820 0.363 0.000 2.577 72 A HA 0.635 4.955 4.320 -0.000 0.000 0.297 72 A C -2.007 175.785 177.584 0.346 0.000 1.060 72 A CA -0.683 51.584 52.037 0.383 0.000 0.697 72 A CB 1.738 20.909 19.000 0.285 0.000 1.281 72 A HN 0.824 nan 8.150 nan 0.000 0.402 73 D N 1.769 122.375 120.400 0.343 0.000 2.461 73 D HA 0.397 5.037 4.640 -0.000 0.000 0.240 73 D C 0.944 177.322 176.300 0.130 0.000 1.094 73 D CA 0.095 54.231 54.000 0.227 0.000 0.868 73 D CB 1.476 42.433 40.800 0.262 0.000 1.062 73 D HN 0.359 nan 8.370 nan 0.000 0.530 74 T N 1.019 115.674 114.554 0.168 0.000 2.833 74 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 74 T C 1.903 176.600 174.700 -0.005 0.000 1.054 74 T CA 1.774 63.962 62.100 0.146 0.000 1.135 74 T CB 0.120 69.081 68.868 0.156 0.000 0.869 74 T HN 0.486 nan 8.240 nan 0.000 0.466 75 S N 1.696 117.397 115.700 0.002 0.000 2.354 75 S HA -0.165 4.305 4.470 -0.000 0.000 0.219 75 S C 2.339 176.889 174.600 -0.083 0.000 1.035 75 S CA 2.297 60.481 58.200 -0.027 0.000 1.037 75 S CB -0.728 62.474 63.200 0.003 0.000 0.956 75 S HN 0.615 nan 8.310 nan 0.000 0.428 76 S N 0.891 116.540 115.700 -0.084 0.000 2.481 76 S HA 0.086 4.555 4.470 -0.000 0.000 0.231 76 S C 0.830 175.257 174.600 -0.289 0.000 0.996 76 S CA 0.861 58.984 58.200 -0.128 0.000 0.942 76 S CB -1.035 62.132 63.200 -0.055 0.000 0.768 76 S HN 0.755 nan 8.310 nan 0.000 0.520 77 N N 0.830 119.233 118.700 -0.494 0.000 2.780 77 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 77 N C -1.261 173.721 175.510 -0.880 0.000 1.102 77 N CA 0.861 53.234 53.050 -1.130 0.000 0.697 77 N CB -1.396 36.598 38.487 -0.822 0.000 1.028 77 N HN 0.486 nan 8.380 nan 0.000 0.554 78 T N 0.257 114.539 114.554 -0.454 0.000 2.824 78 T HA 0.643 4.993 4.350 -0.000 0.000 0.282 78 T C -0.049 174.597 174.700 -0.091 0.000 0.993 78 T CA -0.390 61.529 62.100 -0.302 0.000 0.967 78 T CB 2.068 70.677 68.868 -0.432 0.000 0.960 78 T HN 0.308 nan 8.240 nan 0.000 0.441 79 A N 3.012 125.865 122.820 0.055 0.000 2.312 79 A HA 0.831 5.150 4.320 -0.000 0.000 0.326 79 A C -1.363 176.277 177.584 0.093 0.000 1.172 79 A CA -0.582 51.580 52.037 0.209 0.000 0.821 79 A CB 0.494 19.681 19.000 0.311 0.000 1.166 79 A HN 0.816 nan 8.150 nan 0.000 0.493 80 Y N 0.095 120.607 120.300 0.354 0.000 2.562 80 Y HA 0.687 5.237 4.550 -0.001 0.000 0.343 80 Y C 0.070 176.003 175.900 0.055 0.000 1.025 80 Y CA -0.731 57.509 58.100 0.233 0.000 1.082 80 Y CB 2.308 40.838 38.460 0.117 0.000 1.264 80 Y HN 0.678 nan 8.280 nan 0.000 0.478 81 M N 2.383 121.918 119.600 -0.109 0.000 2.263 81 M HA 0.380 4.860 4.480 -0.000 0.000 0.295 81 M C -1.805 174.311 176.300 -0.306 0.000 1.028 81 M CA -0.435 54.601 55.300 -0.439 0.000 0.921 81 M CB 1.968 33.823 32.600 -1.241 0.000 1.601 81 M HN 0.806 nan 8.290 nan 0.000 0.440 82 Q N 4.079 123.723 119.800 -0.261 0.000 2.312 82 Q HA 0.678 5.018 4.340 -0.000 0.000 0.263 82 Q C -1.919 173.919 176.000 -0.270 0.000 0.995 82 Q CA -0.676 54.994 55.803 -0.221 0.000 0.853 82 Q CB 2.138 30.779 28.738 -0.162 0.000 1.300 82 Q HN 0.774 nan 8.270 nan 0.000 0.448 83 L N 2.488 123.571 121.223 -0.234 0.000 2.356 83 L HA 0.522 4.862 4.340 -0.000 0.000 0.277 83 L C -0.527 176.266 176.870 -0.127 0.000 0.996 83 L CA -0.516 54.207 54.840 -0.196 0.000 0.822 83 L CB 2.018 43.945 42.059 -0.220 0.000 1.256 83 L HN 0.713 nan 8.230 nan 0.000 0.413 84 S N -0.087 115.550 115.700 -0.104 0.000 2.689 84 S HA 0.578 5.048 4.470 -0.000 0.000 0.306 84 S C -0.054 174.514 174.600 -0.054 0.000 1.104 84 S CA -0.809 57.344 58.200 -0.078 0.000 0.973 84 S CB 1.711 64.861 63.200 -0.085 0.000 1.121 84 S HN 0.574 nan 8.310 nan 0.000 0.523 85 S N 0.102 115.776 115.700 -0.043 0.000 3.436 85 S HA -0.125 4.345 4.470 -0.000 0.000 0.393 85 S C -0.084 174.506 174.600 -0.016 0.000 0.914 85 S CA 0.034 58.216 58.200 -0.030 0.000 1.317 85 S CB -1.963 61.215 63.200 -0.036 0.000 0.920 85 S HN 0.625 nan 8.310 nan 0.000 0.564 86 L N 1.986 123.205 121.223 -0.006 0.000 2.410 86 L HA 0.380 4.719 4.340 -0.000 0.000 0.273 86 L C 1.265 178.145 176.870 0.018 0.000 1.152 86 L CA 0.059 54.907 54.840 0.014 0.000 0.855 86 L CB 0.601 42.674 42.059 0.022 0.000 1.129 86 L HN 0.631 nan 8.230 nan 0.000 0.463 87 T N -1.561 113.010 114.554 0.028 0.000 2.949 87 T HA 0.221 4.570 4.350 -0.000 0.000 0.287 87 T C 1.034 175.759 174.700 0.042 0.000 1.034 87 T CA -0.671 61.444 62.100 0.024 0.000 1.018 87 T CB 1.701 70.578 68.868 0.014 0.000 1.135 87 T HN 0.415 nan 8.240 nan 0.000 0.532 88 S N 0.236 115.957 115.700 0.035 0.000 2.407 88 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 88 S C 1.672 176.314 174.600 0.069 0.000 1.036 88 S CA 1.334 59.563 58.200 0.050 0.000 1.013 88 S CB -0.533 62.688 63.200 0.036 0.000 0.820 88 S HN 0.747 nan 8.310 nan 0.000 0.476 89 E N 0.527 120.763 120.200 0.061 0.000 2.526 89 E HA -0.056 4.294 4.350 -0.000 0.000 0.198 89 E C 0.466 177.123 176.600 0.095 0.000 1.091 89 E CA 0.423 56.860 56.400 0.063 0.000 0.880 89 E CB -0.066 29.654 29.700 0.035 0.000 0.873 89 E HN 0.481 nan 8.360 nan 0.000 0.527 90 D N 0.065 120.539 120.400 0.122 0.000 2.423 90 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 90 D C 0.022 176.468 176.300 0.244 0.000 1.068 90 D CA 0.186 54.304 54.000 0.198 0.000 0.860 90 D CB 0.414 41.310 40.800 0.161 0.000 0.992 90 D HN -0.128 nan 8.370 nan 0.000 0.504 91 S N 1.082 116.883 115.700 0.168 0.000 2.571 91 S HA 0.433 4.902 4.470 -0.000 0.000 0.297 91 S C 0.305 174.955 174.600 0.083 0.000 1.234 91 S CA -0.141 58.147 58.200 0.146 0.000 1.120 91 S CB 0.630 63.908 63.200 0.130 0.000 0.923 91 S HN 0.340 nan 8.310 nan 0.000 0.504 92 A N 3.363 126.190 122.820 0.012 0.000 2.438 92 A HA 0.667 4.987 4.320 -0.000 0.000 0.301 92 A C -1.388 176.027 177.584 -0.283 0.000 1.101 92 A CA -0.740 51.195 52.037 -0.169 0.000 0.621 92 A CB 0.665 19.446 19.000 -0.365 0.000 1.350 92 A HN 0.488 nan 8.150 nan 0.000 0.496 93 V N 0.905 120.603 119.914 -0.359 0.000 2.398 93 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 93 V C -1.151 174.571 176.094 -0.621 0.000 1.026 93 V CA -0.181 61.892 62.300 -0.379 0.000 0.868 93 V CB 0.732 32.388 31.823 -0.278 0.000 0.982 93 V HN 0.662 nan 8.190 nan 0.000 0.443 94 Y N 3.796 123.995 120.300 -0.168 0.000 2.457 94 Y HA 0.703 5.253 4.550 -0.001 0.000 0.333 94 Y C -0.477 175.347 175.900 -0.126 0.000 1.119 94 Y CA -0.674 57.428 58.100 0.003 0.000 1.143 94 Y CB 1.643 40.190 38.460 0.144 0.000 1.230 94 Y HN 0.518 nan 8.280 nan 0.000 0.469 95 Y N 0.296 120.849 120.300 0.421 0.000 2.524 95 Y HA 0.531 5.081 4.550 -0.001 0.000 0.347 95 Y C -0.367 175.488 175.900 -0.075 0.000 1.005 95 Y CA -1.541 56.714 58.100 0.258 0.000 1.025 95 Y CB 1.536 40.261 38.460 0.441 0.000 1.275 95 Y HN 0.747 nan 8.280 nan 0.000 0.460 96 c N 0.732 119.157 118.600 -0.292 0.000 2.366 96 c HA 1.024 5.594 4.570 -0.000 0.000 0.345 96 c C -0.034 173.746 174.090 -0.517 0.000 1.209 96 c CA -0.747 55.044 56.329 -0.896 0.000 2.050 96 c CB 0.278 42.043 42.510 -1.242 0.000 2.359 96 c HN 1.014 nan 8.230 nan 0.000 0.527 97 A N 2.491 124.898 122.820 -0.688 0.000 2.520 97 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 97 A C -0.597 176.708 177.584 -0.465 0.000 1.051 97 A CA -0.621 50.980 52.037 -0.727 0.000 0.690 97 A CB 1.024 19.128 19.000 -1.493 0.000 1.281 97 A HN 1.011 nan 8.150 nan 0.000 0.402 98 R N 1.298 121.634 120.500 -0.274 0.000 2.389 98 R HA 0.389 4.728 4.340 -0.000 0.000 0.295 98 R C 0.583 176.873 176.300 -0.017 0.000 1.075 98 R CA 0.339 56.342 56.100 -0.163 0.000 1.005 98 R CB 0.729 30.832 30.300 -0.328 0.000 0.987 98 R HN 0.931 nan 8.270 nan 0.000 0.452 99 G N 3.535 112.410 108.800 0.125 0.000 2.494 99 G HA2 0.018 3.977 3.960 -0.000 0.000 0.297 99 G HA3 0.018 3.977 3.960 -0.000 0.000 0.297 99 G C -0.199 174.834 174.900 0.221 0.000 0.971 99 G CA -0.303 44.949 45.100 0.254 0.000 1.378 99 G HN 0.778 nan 8.290 nan 0.000 0.456 100 D N 1.964 122.427 120.400 0.105 0.000 2.501 100 D HA 0.211 4.851 4.640 -0.000 0.000 0.224 100 D C 1.686 177.953 176.300 -0.054 0.000 1.202 100 D CA 0.621 54.653 54.000 0.054 0.000 0.829 100 D CB 1.102 41.908 40.800 0.010 0.000 1.023 100 D HN 0.638 nan 8.370 nan 0.000 0.499 101 G N 2.618 111.338 108.800 -0.133 0.000 4.269 101 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.290 101 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.290 101 G C 0.368 175.023 174.900 -0.408 0.000 1.570 101 G CA 0.042 45.012 45.100 -0.218 0.000 1.072 101 G HN 0.409 nan 8.290 nan 0.000 0.681 102 N N 1.181 119.701 118.700 -0.301 0.000 2.326 102 N HA 0.329 5.069 4.740 -0.000 0.000 0.239 102 N C -0.935 174.333 175.510 -0.404 0.000 1.301 102 N CA 0.492 53.341 53.050 -0.335 0.000 0.909 102 N CB 0.570 38.964 38.487 -0.156 0.000 1.156 102 N HN 0.465 nan 8.380 nan 0.000 0.462 103 Y N -1.291 118.955 120.300 -0.090 0.000 2.712 103 Y HA 0.398 4.948 4.550 -0.001 0.000 0.328 103 Y C 1.254 177.091 175.900 -0.106 0.000 0.995 103 Y CA -0.981 56.972 58.100 -0.245 0.000 1.283 103 Y CB 1.219 39.319 38.460 -0.601 0.000 1.092 103 Y HN 0.765 nan 8.280 nan 0.000 0.519 104 G N 1.167 109.929 108.800 -0.063 0.000 2.430 104 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 104 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 104 G C -0.271 174.383 174.900 -0.411 0.000 1.146 104 G CA 0.518 45.467 45.100 -0.252 0.000 0.793 104 G HN 0.396 nan 8.290 nan 0.000 0.537 105 Y N -0.805 119.486 120.300 -0.016 0.000 2.328 105 Y HA 0.575 5.124 4.550 -0.000 0.000 0.333 105 Y C -0.821 175.033 175.900 -0.075 0.000 0.958 105 Y CA -1.648 56.447 58.100 -0.009 0.000 1.167 105 Y CB 1.063 39.446 38.460 -0.129 0.000 1.151 105 Y HN 0.060 nan 8.280 nan 0.000 0.470 106 W N 0.915 122.241 121.300 0.044 0.000 2.736 106 W HA 0.737 5.397 4.660 -0.001 0.000 0.355 106 W C 0.419 176.959 176.519 0.034 0.000 1.102 106 W CA -1.162 56.176 57.345 -0.011 0.000 1.164 106 W CB 1.238 30.657 29.460 -0.068 0.000 1.422 106 W HN 0.658 nan 8.180 nan 0.000 0.572 107 G N 0.599 109.590 108.800 0.319 0.000 2.547 107 G HA2 0.258 4.218 3.960 -0.000 0.000 0.291 107 G HA3 0.258 4.218 3.960 -0.000 0.000 0.291 107 G C 0.524 175.604 174.900 0.300 0.000 1.211 107 G CA -0.435 44.797 45.100 0.220 0.000 0.950 107 G HN 0.510 nan 8.290 nan 0.000 0.504 108 Q N -0.177 119.744 119.800 0.201 0.000 2.436 108 Q HA 0.232 4.572 4.340 -0.000 0.000 0.209 108 Q C 0.804 176.917 176.000 0.189 0.000 0.965 108 Q CA 1.021 56.935 55.803 0.185 0.000 0.910 108 Q CB -0.258 28.544 28.738 0.106 0.000 0.980 108 Q HN 1.767 nan 8.270 nan 0.000 0.491 109 G N -0.058 108.811 108.800 0.115 0.000 2.629 109 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 109 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 109 G C -0.961 173.872 174.900 -0.112 0.000 1.232 109 G CA -0.361 44.555 45.100 -0.307 0.000 0.803 109 G HN 0.242 nan 8.290 nan 0.000 0.638 110 T N 1.037 115.523 114.554 -0.113 0.000 2.991 110 T HA 0.649 4.999 4.350 -0.000 0.000 0.303 110 T C -0.070 174.658 174.700 0.046 0.000 1.015 110 T CA -0.259 61.863 62.100 0.037 0.000 1.007 110 T CB 1.849 70.801 68.868 0.141 0.000 1.034 110 T HN 0.804 nan 8.240 nan 0.000 0.446 111 T N 3.483 118.061 114.554 0.040 0.000 2.806 111 T HA 0.553 4.903 4.350 -0.000 0.000 0.290 111 T C -0.481 174.285 174.700 0.110 0.000 0.966 111 T CA -0.487 61.640 62.100 0.046 0.000 1.060 111 T CB 0.566 69.447 68.868 0.023 0.000 0.927 111 T HN 0.388 nan 8.240 nan 0.000 0.485 112 L N 3.915 125.233 121.223 0.159 0.000 2.333 112 L HA 0.602 4.941 4.340 -0.000 0.000 0.280 112 L C -0.381 176.586 176.870 0.162 0.000 1.004 112 L CA -0.060 54.891 54.840 0.186 0.000 0.820 112 L CB 1.742 43.982 42.059 0.301 0.000 1.247 112 L HN 0.570 nan 8.230 nan 0.000 0.416 113 T N 4.316 118.963 114.554 0.155 0.000 2.797 113 T HA 0.610 4.960 4.350 -0.000 0.000 0.279 113 T C -0.651 174.163 174.700 0.190 0.000 0.991 113 T CA -0.459 61.753 62.100 0.186 0.000 0.979 113 T CB 1.566 70.568 68.868 0.224 0.000 0.943 113 T HN 0.345 nan 8.240 nan 0.000 0.444 114 V N 3.010 123.025 119.914 0.169 0.000 2.357 114 V HA 0.783 4.902 4.120 -0.000 0.000 0.284 114 V C -0.035 176.118 176.094 0.098 0.000 1.018 114 V CA -0.426 61.949 62.300 0.124 0.000 0.841 114 V CB 1.191 33.069 31.823 0.093 0.000 0.991 114 V HN 0.977 nan 8.190 nan 0.000 0.437 115 S N 2.784 118.522 115.700 0.064 0.000 2.543 115 S HA 0.327 4.797 4.470 -0.000 0.000 0.274 115 S C 0.715 175.224 174.600 -0.153 0.000 1.149 115 S CA 0.000 58.158 58.200 -0.070 0.000 0.866 115 S CB 2.120 65.229 63.200 -0.152 0.000 1.111 115 S HN 0.613 nan 8.310 nan 0.000 0.457 116 S N 1.961 117.551 115.700 -0.184 0.000 2.481 116 S HA 0.226 4.696 4.470 -0.000 0.000 0.231 116 S C 1.149 175.577 174.600 -0.286 0.000 0.996 116 S CA 0.532 58.626 58.200 -0.178 0.000 0.942 116 S CB -0.489 62.631 63.200 -0.133 0.000 0.768 116 S HN 1.075 nan 8.310 nan 0.000 0.520 117 A N 2.348 124.847 122.820 -0.535 0.000 2.492 117 A HA 0.474 4.794 4.320 -0.000 0.000 0.236 117 A C 0.665 177.928 177.584 -0.536 0.000 1.078 117 A CA -0.269 51.365 52.037 -0.673 0.000 0.773 117 A CB 0.132 18.505 19.000 -1.044 0.000 1.023 117 A HN 0.436 nan 8.150 nan 0.000 0.504 118 S N -0.321 115.244 115.700 -0.225 0.000 2.638 118 S HA 0.603 5.073 4.470 -0.000 0.000 0.302 118 S C -0.165 174.578 174.600 0.238 0.000 1.096 118 S CA -0.594 57.620 58.200 0.023 0.000 0.953 118 S CB 0.966 64.179 63.200 0.021 0.000 1.107 118 S HN 0.751 nan 8.310 nan 0.000 0.503 119 T N 3.178 117.916 114.554 0.308 0.000 2.750 119 T HA 0.221 4.571 4.350 -0.000 0.000 0.277 119 T C -0.118 174.753 174.700 0.285 0.000 0.996 119 T CA 0.505 62.815 62.100 0.349 0.000 1.195 119 T CB -0.602 68.400 68.868 0.223 0.000 0.963 119 T HN 0.683 nan 8.240 nan 0.000 0.516 120 T N 6.470 121.233 114.554 0.348 0.000 2.887 120 T HA 0.487 4.836 4.350 -0.000 0.000 0.288 120 T C -2.624 172.225 174.700 0.249 0.000 1.021 120 T CA -1.507 60.736 62.100 0.239 0.000 1.000 120 T CB 2.075 71.049 68.868 0.177 0.000 1.034 120 T HN 0.166 nan 8.240 nan 0.000 0.467 121 P HA 0.376 nan 4.420 nan 0.000 0.288 121 P C -2.496 174.829 177.300 0.041 0.000 1.267 121 P CA -1.641 61.529 63.100 0.117 0.000 0.815 121 P CB 0.417 32.169 31.700 0.087 0.000 0.989 122 P HA 0.163 nan 4.420 nan 0.000 0.281 122 P C -0.887 176.323 177.300 -0.149 0.000 1.249 122 P CA -0.181 62.876 63.100 -0.071 0.000 0.810 122 P CB 0.737 32.293 31.700 -0.240 0.000 1.008 123 S N 0.712 116.269 115.700 -0.239 0.000 2.457 123 S HA 0.328 4.798 4.470 -0.000 0.000 0.289 123 S C 0.145 174.328 174.600 -0.694 0.000 1.163 123 S CA -0.699 57.195 58.200 -0.509 0.000 1.078 123 S CB 0.661 63.416 63.200 -0.743 0.000 0.987 123 S HN 0.198 nan 8.310 nan 0.000 0.482 124 V N 4.382 123.967 119.914 -0.548 0.000 2.406 124 V HA 0.411 4.531 4.120 -0.000 0.000 0.272 124 V C -0.817 175.037 176.094 -0.399 0.000 1.043 124 V CA -0.366 61.686 62.300 -0.413 0.000 0.915 124 V CB -0.300 31.381 31.823 -0.237 0.000 0.988 124 V HN 0.673 nan 8.190 nan 0.000 0.466 125 F N 6.434 126.389 119.950 0.010 0.000 2.482 125 F HA 0.586 5.113 4.527 -0.000 0.000 0.331 125 F C -1.987 173.833 175.800 0.034 0.000 1.115 125 F CA -3.059 54.955 58.000 0.023 0.000 0.955 125 F CB 1.956 40.976 39.000 0.033 0.000 1.136 125 F HN 0.305 nan 8.300 nan 0.000 0.452 126 P HA 0.343 nan 4.420 nan 0.000 0.277 126 P C -1.035 176.367 177.300 0.170 0.000 1.240 126 P CA -0.296 62.904 63.100 0.166 0.000 0.798 126 P CB 1.742 33.519 31.700 0.128 0.000 0.979 127 L N 1.624 122.953 121.223 0.177 0.000 2.417 127 L HA 0.548 4.888 4.340 -0.000 0.000 0.259 127 L C 0.351 177.297 176.870 0.127 0.000 1.023 127 L CA -0.714 54.211 54.840 0.141 0.000 0.901 127 L CB 1.267 43.417 42.059 0.152 0.000 1.227 127 L HN 0.345 nan 8.230 nan 0.000 0.454 128 A N 3.933 126.812 122.820 0.098 0.000 2.303 128 A HA 0.857 5.177 4.320 -0.000 0.000 0.317 128 A C -2.388 175.229 177.584 0.055 0.000 1.149 128 A CA -1.536 50.548 52.037 0.079 0.000 0.822 128 A CB 0.326 19.370 19.000 0.073 0.000 1.131 128 A HN 0.349 nan 8.150 nan 0.000 0.493 129 P HA 0.073 nan 4.420 nan 0.000 0.264 129 P C 1.006 178.322 177.300 0.027 0.000 1.193 129 P CA 0.566 63.684 63.100 0.031 0.000 0.763 129 P CB 0.691 32.405 31.700 0.023 0.000 0.810 130 G N 2.077 110.891 108.800 0.022 0.000 2.422 130 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.218 130 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.218 130 G C 0.227 175.135 174.900 0.014 0.000 1.140 130 G CA 0.467 45.577 45.100 0.017 0.000 0.775 130 G HN 0.598 nan 8.290 nan 0.000 0.545 131 S N -3.169 112.539 115.700 0.013 0.000 2.663 131 S HA 0.577 5.047 4.470 -0.000 0.000 0.264 131 S C -0.199 174.407 174.600 0.010 0.000 1.112 131 S CA 0.173 58.379 58.200 0.011 0.000 0.823 131 S CB 0.734 63.939 63.200 0.008 0.000 1.111 131 S HN 1.828 nan 8.310 nan 0.000 0.476 132 A N 0.229 123.054 122.820 0.008 0.000 6.848 132 A HA 0.375 4.695 4.320 -0.000 0.000 0.247 132 A C 1.235 178.823 177.584 0.007 0.000 2.199 132 A CA 1.305 53.346 52.037 0.007 0.000 0.681 132 A CB -2.025 16.979 19.000 0.007 0.000 1.069 132 A HN 2.871 nan 8.150 nan 0.000 0.381 133 A N -2.206 120.617 122.820 0.006 0.000 1.260 133 A HA -0.433 3.887 4.320 -0.000 0.000 0.276 133 A C 1.987 179.572 177.584 0.001 0.000 1.132 133 A CA 3.408 55.447 52.037 0.004 0.000 1.094 133 A CB -2.200 16.804 19.000 0.006 0.000 1.471 133 A HN 2.755 nan 8.150 nan 0.000 0.723 134 Q N -1.492 118.309 119.800 0.003 0.000 2.175 134 Q HA -0.390 3.950 4.340 -0.000 0.000 0.234 134 Q C 1.949 177.950 176.000 0.001 0.000 1.081 134 Q CA 4.733 60.537 55.803 0.003 0.000 0.940 134 Q CB -0.825 27.917 28.738 0.007 0.000 1.032 134 Q HN 1.191 nan 8.270 nan 0.000 0.478 135 T N -0.372 114.183 114.554 0.002 0.000 2.822 135 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 135 T C 0.645 175.345 174.700 -0.000 0.000 1.064 135 T CA 1.213 63.314 62.100 0.001 0.000 1.131 135 T CB -0.592 68.278 68.868 0.002 0.000 0.858 135 T HN 0.354 nan 8.240 nan 0.000 0.483 136 N N 1.373 120.073 118.700 -0.001 0.000 2.267 136 N HA 0.214 4.954 4.740 -0.000 0.000 0.266 136 N C 1.641 177.148 175.510 -0.004 0.000 1.295 136 N CA 0.603 53.651 53.050 -0.002 0.000 0.914 136 N CB 0.116 38.602 38.487 -0.001 0.000 1.083 136 N HN 0.258 nan 8.380 nan 0.000 0.507 137 S N -1.068 114.628 115.700 -0.006 0.000 2.501 137 S HA 0.179 4.649 4.470 -0.000 0.000 0.220 137 S C 0.255 174.847 174.600 -0.013 0.000 0.997 137 S CA 0.414 58.609 58.200 -0.008 0.000 0.919 137 S CB 0.085 63.280 63.200 -0.007 0.000 0.778 137 S HN 0.303 nan 8.310 nan 0.000 0.523 138 M N 1.679 121.271 119.600 -0.014 0.000 2.464 138 M HA 0.590 5.069 4.480 -0.000 0.000 0.308 138 M C -1.274 175.013 176.300 -0.021 0.000 1.127 138 M CA -0.620 54.666 55.300 -0.023 0.000 0.913 138 M CB 1.915 34.502 32.600 -0.022 0.000 1.689 138 M HN 0.033 nan 8.290 nan 0.000 0.445 139 V N 1.754 121.648 119.914 -0.032 0.000 2.735 139 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 139 V C -0.815 175.251 176.094 -0.046 0.000 1.061 139 V CA -0.119 62.165 62.300 -0.027 0.000 0.913 139 V CB 2.457 34.268 31.823 -0.021 0.000 1.005 139 V HN 0.946 nan 8.190 nan 0.000 0.428 140 T N 7.713 122.247 114.554 -0.033 0.000 2.771 140 T HA 0.625 4.975 4.350 -0.000 0.000 0.281 140 T C -0.832 173.846 174.700 -0.036 0.000 0.982 140 T CA -0.300 61.771 62.100 -0.047 0.000 0.978 140 T CB 0.934 69.801 68.868 -0.001 0.000 0.930 140 T HN 0.366 nan 8.240 nan 0.000 0.447 141 L N 2.391 123.558 121.223 -0.094 0.000 2.313 141 L HA 0.933 5.273 4.340 -0.000 0.000 0.268 141 L C 0.720 177.604 176.870 0.024 0.000 1.010 141 L CA -0.473 54.348 54.840 -0.031 0.000 0.814 141 L CB 1.546 43.569 42.059 -0.060 0.000 1.304 141 L HN 0.829 nan 8.230 nan 0.000 0.441 142 G N -0.718 108.223 108.800 0.235 0.000 2.708 142 G HA2 0.565 4.525 3.960 -0.000 0.000 0.289 142 G HA3 0.565 4.525 3.960 -0.000 0.000 0.289 142 G C -2.032 173.165 174.900 0.494 0.000 1.416 142 G CA -0.305 45.027 45.100 0.387 0.000 0.829 142 G HN 0.588 nan 8.290 nan 0.000 0.480 143 c N 0.134 118.994 118.600 0.432 0.000 2.482 143 c HA 0.702 5.271 4.570 -0.000 0.000 0.317 143 c C -0.800 173.399 174.090 0.182 0.000 1.197 143 c CA -0.621 55.834 56.329 0.210 0.000 1.432 143 c CB 0.595 43.090 42.510 -0.024 0.000 2.062 143 c HN 0.730 nan 8.230 nan 0.000 0.471 144 L N 6.212 127.532 121.223 0.162 0.000 2.298 144 L HA 0.695 5.035 4.340 -0.000 0.000 0.284 144 L C -0.661 176.248 176.870 0.065 0.000 1.013 144 L CA 0.116 55.060 54.840 0.174 0.000 0.824 144 L CB 1.421 43.643 42.059 0.273 0.000 1.221 144 L HN 0.480 nan 8.230 nan 0.000 0.418 145 V N 6.256 126.191 119.914 0.034 0.000 2.275 145 V HA 0.457 4.576 4.120 -0.000 0.000 0.272 145 V C -0.054 176.096 176.094 0.093 0.000 1.028 145 V CA -0.641 61.625 62.300 -0.058 0.000 0.810 145 V CB 0.467 32.206 31.823 -0.140 0.000 1.043 145 V HN 0.810 nan 8.190 nan 0.000 0.453 146 K N 2.058 122.498 120.400 0.067 0.000 2.400 146 K HA 0.817 5.137 4.320 -0.000 0.000 0.246 146 K C 0.489 177.198 176.600 0.182 0.000 0.995 146 K CA -0.425 55.978 56.287 0.193 0.000 0.840 146 K CB 2.135 34.753 32.500 0.197 0.000 1.293 146 K HN 0.812 nan 8.250 nan 0.000 0.445 147 G N 1.373 110.268 108.800 0.159 0.000 2.314 147 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.292 147 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.292 147 G C -0.677 174.293 174.900 0.117 0.000 1.059 147 G CA 0.920 46.072 45.100 0.087 0.000 0.982 147 G HN 0.725 nan 8.290 nan 0.000 0.505 148 Y N -1.890 118.444 120.300 0.056 0.000 2.487 148 Y HA 0.868 5.417 4.550 -0.001 0.000 0.337 148 Y C -0.604 175.438 175.900 0.237 0.000 1.076 148 Y CA -3.475 54.624 58.100 -0.002 0.000 1.115 148 Y CB 1.550 39.824 38.460 -0.311 0.000 1.235 148 Y HN 0.346 nan 8.280 nan 0.000 0.468 149 F N 4.814 124.835 119.950 0.119 0.000 2.605 149 F HA 0.660 5.187 4.527 -0.000 0.000 0.320 149 F C -3.073 172.968 175.800 0.401 0.000 1.159 149 F CA -1.998 56.137 58.000 0.225 0.000 0.999 149 F CB 2.523 41.587 39.000 0.107 0.000 1.258 149 F HN 0.468 nan 8.300 nan 0.000 0.464 150 P HA 0.307 nan 4.420 nan 0.000 0.309 150 P C -1.197 176.071 177.300 -0.053 0.000 1.302 150 P CA -0.477 62.172 63.100 -0.752 0.000 0.835 150 P CB 1.781 32.836 31.700 -1.076 0.000 1.324 151 E N 0.449 120.479 120.200 -0.282 0.000 2.390 151 E HA 0.243 4.593 4.350 -0.000 0.000 0.261 151 E C -1.679 174.884 176.600 -0.062 0.000 1.076 151 E CA -0.905 55.401 56.400 -0.157 0.000 0.905 151 E CB -0.082 29.374 29.700 -0.407 0.000 0.984 151 E HN 0.415 nan 8.360 nan 0.000 0.427 152 P HA 0.306 nan 4.420 nan 0.000 0.285 152 P C -0.881 176.465 177.300 0.075 0.000 1.285 152 P CA -0.608 62.497 63.100 0.007 0.000 0.854 152 P CB 1.338 33.018 31.700 -0.033 0.000 1.180 153 V N -0.173 119.703 119.914 -0.063 0.000 2.769 153 V HA 0.492 4.612 4.120 -0.000 0.000 0.312 153 V C -0.362 175.649 176.094 -0.137 0.000 1.058 153 V CA -0.277 61.901 62.300 -0.203 0.000 0.952 153 V CB 2.011 33.453 31.823 -0.634 0.000 1.019 153 V HN 0.686 nan 8.190 nan 0.000 0.445 154 T N 4.339 118.819 114.554 -0.124 0.000 2.792 154 T HA 0.626 4.975 4.350 -0.000 0.000 0.280 154 T C -1.001 173.623 174.700 -0.126 0.000 0.990 154 T CA -0.248 61.792 62.100 -0.100 0.000 0.960 154 T CB 1.277 70.100 68.868 -0.075 0.000 0.939 154 T HN 0.481 nan 8.240 nan 0.000 0.439 155 V N 4.455 124.301 119.914 -0.112 0.000 2.448 155 V HA 0.765 4.884 4.120 -0.000 0.000 0.295 155 V C 0.345 176.371 176.094 -0.112 0.000 1.025 155 V CA -0.856 61.350 62.300 -0.157 0.000 0.859 155 V CB 1.667 33.403 31.823 -0.145 0.000 0.988 155 V HN 1.059 nan 8.190 nan 0.000 0.431 156 T N 0.096 114.544 114.554 -0.177 0.000 2.906 156 T HA 0.750 5.100 4.350 -0.000 0.000 0.295 156 T C -1.546 173.037 174.700 -0.195 0.000 1.075 156 T CA -0.705 61.351 62.100 -0.073 0.000 1.005 156 T CB 1.951 70.797 68.868 -0.036 0.000 1.136 156 T HN 0.474 nan 8.240 nan 0.000 0.498 157 W N 0.906 122.186 121.300 -0.032 0.000 2.683 157 W HA 0.558 5.218 4.660 -0.000 0.000 0.329 157 W C -0.116 176.389 176.519 -0.023 0.000 1.037 157 W CA -0.391 56.939 57.345 -0.025 0.000 1.232 157 W CB 1.098 30.541 29.460 -0.028 0.000 1.390 157 W HN 0.856 nan 8.180 nan 0.000 0.465 158 N N 1.773 120.583 118.700 0.183 0.000 2.740 158 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 158 N C 0.295 175.840 175.510 0.059 0.000 1.062 158 N CA 1.561 54.675 53.050 0.107 0.000 0.704 158 N CB -1.687 36.868 38.487 0.113 0.000 0.968 158 N HN 0.496 nan 8.380 nan 0.000 0.547 159 S N -2.730 112.987 115.700 0.028 0.000 3.445 159 S HA -0.167 4.303 4.470 -0.000 0.000 0.319 159 S C 1.374 175.985 174.600 0.018 0.000 1.209 159 S CA 1.856 60.059 58.200 0.005 0.000 0.934 159 S CB -1.465 61.734 63.200 -0.000 0.000 0.999 159 S HN 1.709 nan 8.310 nan 0.000 0.582 160 G N -1.013 107.813 108.800 0.043 0.000 2.194 160 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.236 160 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.236 160 G C 0.834 175.757 174.900 0.037 0.000 0.987 160 G CA 0.705 45.829 45.100 0.040 0.000 0.635 160 G HN 0.920 nan 8.290 nan 0.000 0.520 161 S N -0.171 115.554 115.700 0.041 0.000 2.359 161 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 161 S C 1.247 175.864 174.600 0.029 0.000 1.035 161 S CA 0.788 59.005 58.200 0.029 0.000 1.018 161 S CB -0.058 63.160 63.200 0.030 0.000 0.876 161 S HN 0.459 nan 8.310 nan 0.000 0.448 162 L N 2.830 124.085 121.223 0.054 0.000 2.385 162 L HA 0.175 4.515 4.340 -0.000 0.000 0.285 162 L C 1.167 178.056 176.870 0.031 0.000 1.125 162 L CA -0.391 54.470 54.840 0.036 0.000 0.890 162 L CB 0.498 42.594 42.059 0.061 0.000 1.251 162 L HN 0.343 nan 8.230 nan 0.000 0.445 163 S N -0.310 115.386 115.700 -0.007 0.000 2.599 163 S HA 0.037 4.507 4.470 -0.000 0.000 0.236 163 S C 0.921 175.485 174.600 -0.060 0.000 1.077 163 S CA -0.081 58.110 58.200 -0.015 0.000 0.906 163 S CB 0.389 63.584 63.200 -0.009 0.000 0.804 163 S HN 0.474 nan 8.310 nan 0.000 0.497 164 S N 0.506 116.164 115.700 -0.071 0.000 2.580 164 S HA 0.497 4.967 4.470 -0.000 0.000 0.274 164 S C 1.196 175.703 174.600 -0.154 0.000 1.329 164 S CA 0.537 58.678 58.200 -0.097 0.000 1.036 164 S CB 0.172 63.329 63.200 -0.071 0.000 0.919 164 S HN 1.759 nan 8.310 nan 0.000 0.515 165 G N 1.744 110.421 108.800 -0.206 0.000 2.143 165 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.249 165 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.249 165 G C -0.035 174.598 174.900 -0.445 0.000 0.981 165 G CA 0.124 45.052 45.100 -0.286 0.000 0.665 165 G HN 1.090 nan 8.290 nan 0.000 0.528 166 V N 1.601 121.261 119.914 -0.424 0.000 2.644 166 V HA 0.664 4.784 4.120 -0.000 0.000 0.295 166 V C 0.095 175.845 176.094 -0.574 0.000 1.053 166 V CA -0.783 61.268 62.300 -0.416 0.000 0.987 166 V CB 1.636 33.349 31.823 -0.183 0.000 1.006 166 V HN 0.354 nan 8.190 nan 0.000 0.472 167 H N 1.591 120.556 119.070 -0.176 0.000 3.013 167 H HA 0.412 4.967 4.556 -0.000 0.000 0.326 167 H C -0.672 174.361 175.328 -0.493 0.000 0.973 167 H CA -0.428 55.389 56.048 -0.385 0.000 1.369 167 H CB 1.870 31.344 29.762 -0.479 0.000 1.598 167 H HN 0.583 nan 8.280 nan 0.000 0.518 168 T N 4.568 118.930 114.554 -0.321 0.000 2.779 168 T HA 0.373 4.723 4.350 -0.000 0.000 0.280 168 T C 0.275 174.783 174.700 -0.321 0.000 0.987 168 T CA -0.494 61.496 62.100 -0.184 0.000 0.966 168 T CB 0.481 69.343 68.868 -0.011 0.000 0.933 168 T HN 0.144 nan 8.240 nan 0.000 0.442 169 F N 2.864 122.884 119.950 0.117 0.000 2.370 169 F HA 0.447 4.974 4.527 -0.000 0.000 0.324 169 F C -1.745 174.105 175.800 0.083 0.000 1.116 169 F CA -2.402 55.654 58.000 0.094 0.000 1.123 169 F CB -0.010 39.044 39.000 0.090 0.000 1.238 169 F HN 0.323 nan 8.300 nan 0.000 0.536 170 P HA 0.167 nan 4.420 nan 0.000 0.268 170 P C -1.180 176.237 177.300 0.196 0.000 1.205 170 P CA -0.243 62.961 63.100 0.174 0.000 0.771 170 P CB 0.556 32.344 31.700 0.146 0.000 0.858 171 A N 3.125 126.041 122.820 0.161 0.000 2.396 171 A HA 0.437 4.757 4.320 -0.000 0.000 0.279 171 A C 0.271 178.000 177.584 0.240 0.000 1.165 171 A CA -0.207 51.949 52.037 0.198 0.000 0.824 171 A CB -0.549 18.497 19.000 0.077 0.000 1.100 171 A HN 0.442 nan 8.150 nan 0.000 0.516 172 V N 1.406 121.467 119.914 0.244 0.000 2.850 172 V HA 0.765 4.884 4.120 -0.000 0.000 0.315 172 V C -0.226 175.964 176.094 0.160 0.000 1.064 172 V CA -1.156 61.257 62.300 0.189 0.000 0.979 172 V CB 1.408 33.300 31.823 0.114 0.000 1.039 172 V HN 0.726 nan 8.190 nan 0.000 0.452 173 L N 2.528 123.786 121.223 0.059 0.000 2.289 173 L HA 0.546 4.885 4.340 -0.000 0.000 0.285 173 L C -0.034 176.789 176.870 -0.078 0.000 1.049 173 L CA 0.392 55.166 54.840 -0.110 0.000 0.804 173 L CB 1.140 43.116 42.059 -0.139 0.000 1.195 173 L HN 0.964 nan 8.230 nan 0.000 0.428 174 Q N 3.196 122.927 119.800 -0.114 0.000 2.695 174 Q HA 0.307 4.647 4.340 -0.000 0.000 0.246 174 Q C -0.513 175.436 176.000 -0.086 0.000 0.961 174 Q CA 0.094 55.858 55.803 -0.065 0.000 0.708 174 Q CB 0.965 29.690 28.738 -0.021 0.000 1.282 174 Q HN 0.879 nan 8.270 nan 0.000 0.482 175 S N 2.284 117.933 115.700 -0.085 0.000 3.783 175 S HA -0.204 4.266 4.470 -0.000 0.000 0.360 175 S C 0.071 174.599 174.600 -0.119 0.000 1.006 175 S CA 1.106 59.257 58.200 -0.082 0.000 1.115 175 S CB -1.700 61.468 63.200 -0.053 0.000 0.893 175 S HN 1.056 nan 8.310 nan 0.000 0.475 176 D N -1.480 118.819 120.400 -0.168 0.000 2.202 176 D HA -0.138 4.502 4.640 -0.000 0.000 0.165 176 D C 0.033 176.163 176.300 -0.284 0.000 1.170 176 D CA 1.803 55.664 54.000 -0.233 0.000 1.110 176 D CB -0.810 39.855 40.800 -0.225 0.000 1.160 176 D HN 0.706 nan 8.370 nan 0.000 0.496 177 L N 0.459 121.544 121.223 -0.230 0.000 2.334 177 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 177 L C 0.100 176.751 176.870 -0.364 0.000 1.020 177 L CA -0.865 53.846 54.840 -0.215 0.000 0.812 177 L CB 0.730 42.739 42.059 -0.084 0.000 1.264 177 L HN -0.091 nan 8.230 nan 0.000 0.439 178 Y N -0.050 120.049 120.300 -0.334 0.000 2.316 178 Y HA 0.387 4.937 4.550 -0.000 0.000 0.324 178 Y C 0.528 176.254 175.900 -0.289 0.000 1.267 178 Y CA -0.204 57.617 58.100 -0.464 0.000 1.311 178 Y CB 1.607 39.438 38.460 -1.049 0.000 1.267 178 Y HN 0.424 nan 8.280 nan 0.000 0.516 179 T N 3.425 118.074 114.554 0.159 0.000 2.906 179 T HA 0.698 5.047 4.350 -0.000 0.000 0.295 179 T C -1.475 173.413 174.700 0.314 0.000 1.061 179 T CA -0.726 61.525 62.100 0.251 0.000 1.000 179 T CB 1.777 70.743 68.868 0.163 0.000 1.103 179 T HN 0.572 nan 8.240 nan 0.000 0.486 180 L N 1.359 122.771 121.223 0.314 0.000 2.600 180 L HA 0.866 5.206 4.340 -0.000 0.000 0.257 180 L C -1.547 175.457 176.870 0.224 0.000 1.048 180 L CA -0.396 54.606 54.840 0.270 0.000 0.869 180 L CB 2.137 44.349 42.059 0.255 0.000 1.482 180 L HN 0.920 nan 8.230 nan 0.000 0.408 181 S N 0.493 116.356 115.700 0.272 0.000 2.565 181 S HA 0.688 5.157 4.470 -0.000 0.000 0.274 181 S C -1.351 173.513 174.600 0.439 0.000 1.144 181 S CA -0.573 57.811 58.200 0.306 0.000 0.849 181 S CB 1.465 64.827 63.200 0.269 0.000 1.103 181 S HN 0.793 nan 8.310 nan 0.000 0.455 182 S N 0.749 116.697 115.700 0.412 0.000 2.548 182 S HA 0.879 5.348 4.470 -0.000 0.000 0.286 182 S C -0.819 174.078 174.600 0.495 0.000 1.098 182 S CA -0.072 58.387 58.200 0.432 0.000 0.930 182 S CB 1.562 65.024 63.200 0.438 0.000 1.070 182 S HN 1.742 nan 8.310 nan 0.000 0.480 183 S N 2.246 118.142 115.700 0.327 0.000 2.542 183 S HA 0.828 5.297 4.470 -0.000 0.000 0.293 183 S C -1.243 173.216 174.600 -0.235 0.000 1.089 183 S CA -0.651 57.637 58.200 0.146 0.000 0.961 183 S CB 1.590 64.960 63.200 0.283 0.000 1.062 183 S HN 0.816 nan 8.310 nan 0.000 0.483 184 V N 2.409 121.997 119.914 -0.543 0.000 2.638 184 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 184 V C -0.920 174.923 176.094 -0.418 0.000 1.052 184 V CA -0.227 61.642 62.300 -0.718 0.000 0.885 184 V CB 2.339 33.317 31.823 -1.408 0.000 0.999 184 V HN 1.140 nan 8.190 nan 0.000 0.424 185 T N 6.142 120.520 114.554 -0.294 0.000 2.772 185 T HA 0.599 4.949 4.350 -0.000 0.000 0.288 185 T C -0.374 174.227 174.700 -0.164 0.000 0.994 185 T CA -0.356 61.639 62.100 -0.175 0.000 0.951 185 T CB 1.161 69.969 68.868 -0.100 0.000 0.933 185 T HN 0.890 nan 8.240 nan 0.000 0.447 186 V N 1.674 121.507 119.914 -0.136 0.000 2.881 186 V HA 0.780 4.900 4.120 -0.000 0.000 0.316 186 V C -2.986 173.070 176.094 -0.062 0.000 1.070 186 V CA -3.398 58.843 62.300 -0.099 0.000 0.976 186 V CB 1.491 33.253 31.823 -0.101 0.000 1.038 186 V HN 0.432 nan 8.190 nan 0.000 0.446 187 P HA 0.256 nan 4.420 nan 0.000 0.272 187 P C 0.597 177.882 177.300 -0.024 0.000 1.223 187 P CA 0.007 63.088 63.100 -0.031 0.000 0.784 187 P CB 0.718 32.403 31.700 -0.025 0.000 0.923 188 S N -0.593 115.096 115.700 -0.017 0.000 2.561 188 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 188 S C 1.557 176.153 174.600 -0.007 0.000 0.977 188 S CA 0.762 58.955 58.200 -0.011 0.000 0.926 188 S CB -0.797 62.398 63.200 -0.008 0.000 0.769 188 S HN 0.444 nan 8.310 nan 0.000 0.533 189 S N 2.932 118.627 115.700 -0.008 0.000 2.368 189 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 189 S C -0.785 173.812 174.600 -0.004 0.000 1.030 189 S CA 0.763 58.960 58.200 -0.005 0.000 0.999 189 S CB -1.637 61.560 63.200 -0.006 0.000 0.844 189 S HN 0.395 nan 8.310 nan 0.000 0.459 190 P HA -0.023 nan 4.420 nan 0.000 0.205 190 P C 0.705 178.006 177.300 0.002 0.000 1.203 190 P CA 0.921 64.019 63.100 -0.004 0.000 0.926 190 P CB 0.098 31.790 31.700 -0.013 0.000 0.767 191 R N -0.041 120.458 120.500 -0.001 0.000 2.349 191 R HA 0.188 4.528 4.340 -0.000 0.000 0.299 191 R C -1.910 174.394 176.300 0.007 0.000 1.027 191 R CA -1.537 54.568 56.100 0.009 0.000 0.958 191 R CB 0.326 30.633 30.300 0.011 0.000 1.047 191 R HN 0.083 nan 8.270 nan 0.000 0.468 192 P HA 0.131 nan 4.420 nan 0.000 0.262 192 P C 0.466 177.777 177.300 0.018 0.000 1.304 192 P CA 0.154 63.265 63.100 0.019 0.000 0.859 192 P CB 0.485 32.198 31.700 0.021 0.000 1.310 193 S N 0.235 115.943 115.700 0.013 0.000 2.363 193 S HA -0.159 4.311 4.470 -0.000 0.000 0.218 193 S C 0.851 175.460 174.600 0.015 0.000 1.035 193 S CA 1.225 59.432 58.200 0.012 0.000 1.043 193 S CB -0.874 62.331 63.200 0.008 0.000 0.986 193 S HN 0.329 nan 8.310 nan 0.000 0.423 194 E N 1.308 121.518 120.200 0.016 0.000 2.319 194 E HA 0.373 4.723 4.350 -0.000 0.000 0.268 194 E C -0.618 176.001 176.600 0.031 0.000 1.050 194 E CA -0.368 56.045 56.400 0.021 0.000 0.878 194 E CB 0.577 30.288 29.700 0.018 0.000 1.066 194 E HN 0.107 nan 8.360 nan 0.000 0.406 195 T N 1.162 115.739 114.554 0.038 0.000 2.919 195 T HA 0.223 4.573 4.350 -0.000 0.000 0.302 195 T C -0.307 174.438 174.700 0.074 0.000 1.031 195 T CA -0.361 61.770 62.100 0.052 0.000 1.127 195 T CB 0.563 69.457 68.868 0.043 0.000 0.952 195 T HN 0.095 nan 8.240 nan 0.000 0.540 196 V N 3.638 123.616 119.914 0.107 0.000 2.482 196 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 196 V C -0.097 176.136 176.094 0.231 0.000 1.026 196 V CA -0.692 61.719 62.300 0.184 0.000 0.856 196 V CB 2.121 34.047 31.823 0.172 0.000 1.001 196 V HN 1.055 nan 8.190 nan 0.000 0.424 197 T N 3.206 117.883 114.554 0.205 0.000 2.885 197 T HA 0.433 4.782 4.350 -0.000 0.000 0.285 197 T C -0.351 174.276 174.700 -0.122 0.000 1.019 197 T CA -0.474 61.662 62.100 0.060 0.000 1.010 197 T CB 1.557 70.427 68.868 0.003 0.000 1.022 197 T HN 0.888 nan 8.240 nan 0.000 0.466 198 c N 2.860 121.183 118.600 -0.462 0.000 2.281 198 c HA 0.643 5.213 4.570 -0.000 0.000 0.325 198 c C -0.193 173.594 174.090 -0.505 0.000 1.282 198 c CA -1.126 54.618 56.329 -0.975 0.000 1.640 198 c CB -1.403 40.157 42.510 -1.584 0.000 2.288 198 c HN 0.888 nan 8.230 nan 0.000 0.507 199 N N 2.967 121.418 118.700 -0.415 0.000 2.419 199 N HA 0.525 5.265 4.740 -0.000 0.000 0.264 199 N C -0.822 174.532 175.510 -0.260 0.000 1.031 199 N CA -0.425 52.472 53.050 -0.255 0.000 0.951 199 N CB 1.524 39.910 38.487 -0.168 0.000 1.101 199 N HN 0.641 nan 8.380 nan 0.000 0.488 200 V N 1.286 121.069 119.914 -0.219 0.000 2.384 200 V HA 0.745 4.865 4.120 -0.000 0.000 0.287 200 V C -0.116 175.893 176.094 -0.143 0.000 1.020 200 V CA -0.853 61.327 62.300 -0.201 0.000 0.850 200 V CB 1.074 32.765 31.823 -0.220 0.000 0.987 200 V HN 0.762 nan 8.190 nan 0.000 0.436 201 A N 3.385 126.132 122.820 -0.122 0.000 2.355 201 A HA 0.741 5.061 4.320 -0.000 0.000 0.317 201 A C -0.663 176.902 177.584 -0.032 0.000 1.094 201 A CA -0.504 51.488 52.037 -0.074 0.000 0.764 201 A CB 0.946 19.904 19.000 -0.069 0.000 1.230 201 A HN 0.993 nan 8.150 nan 0.000 0.448 202 H N 5.113 124.103 119.070 -0.132 0.000 3.036 202 H HA 0.274 4.830 4.556 -0.000 0.000 0.295 202 H C -2.296 172.990 175.328 -0.069 0.000 1.124 202 H CA -1.832 54.142 56.048 -0.122 0.000 1.507 202 H CB 1.964 31.639 29.762 -0.146 0.000 1.591 202 H HN 0.419 nan 8.280 nan 0.000 0.510 203 P HA -0.158 nan 4.420 nan 0.000 0.215 203 P C 1.471 178.580 177.300 -0.318 0.000 1.153 203 P CA 1.699 64.670 63.100 -0.214 0.000 0.853 203 P CB 0.000 31.617 31.700 -0.138 0.000 0.788 204 A N 0.133 122.637 122.820 -0.526 0.000 2.159 204 A HA -0.188 4.132 4.320 -0.000 0.000 0.222 204 A C 1.833 179.226 177.584 -0.318 0.000 1.163 204 A CA 2.356 54.129 52.037 -0.441 0.000 0.664 204 A CB -1.217 17.503 19.000 -0.468 0.000 0.803 204 A HN 0.445 nan 8.150 nan 0.000 0.470 205 S N -4.473 111.027 115.700 -0.334 0.000 3.088 205 S HA 0.368 4.838 4.470 -0.000 0.000 0.249 205 S C 0.534 175.105 174.600 -0.047 0.000 0.877 205 S CA 0.898 59.042 58.200 -0.093 0.000 1.184 205 S CB -0.416 62.817 63.200 0.055 0.000 1.170 205 S HN 0.910 nan 8.310 nan 0.000 0.603 206 S N 0.365 116.015 115.700 -0.083 0.000 2.829 206 S HA -0.183 4.287 4.470 -0.000 0.000 0.267 206 S C 0.572 175.156 174.600 -0.027 0.000 1.293 206 S CA 1.609 59.781 58.200 -0.047 0.000 1.375 206 S CB -2.287 60.895 63.200 -0.030 0.000 1.700 206 S HN 0.850 nan 8.310 nan 0.000 0.668 207 T N 2.519 117.070 114.554 -0.005 0.000 2.934 207 T HA 0.309 4.658 4.350 -0.000 0.000 0.306 207 T C 0.113 174.802 174.700 -0.018 0.000 1.042 207 T CA 0.643 62.746 62.100 0.005 0.000 1.145 207 T CB 0.372 69.272 68.868 0.054 0.000 0.982 207 T HN 0.303 nan 8.240 nan 0.000 0.544 208 K N 2.111 122.492 120.400 -0.033 0.000 2.615 208 K HA 0.557 4.877 4.320 -0.000 0.000 0.249 208 K C -1.428 175.136 176.600 -0.059 0.000 0.977 208 K CA -0.500 55.757 56.287 -0.051 0.000 0.833 208 K CB 1.748 34.220 32.500 -0.047 0.000 1.208 208 K HN 0.329 nan 8.250 nan 0.000 0.443 209 V N 1.680 121.544 119.914 -0.084 0.000 3.001 209 V HA 0.574 4.693 4.120 -0.000 0.000 0.314 209 V C -1.154 174.873 176.094 -0.112 0.000 1.099 209 V CA -0.921 61.324 62.300 -0.091 0.000 0.989 209 V CB 2.369 34.128 31.823 -0.106 0.000 1.040 209 V HN 0.704 nan 8.190 nan 0.000 0.434 210 D N 1.952 122.293 120.400 -0.098 0.000 2.936 210 D HA 0.399 5.039 4.640 -0.000 0.000 0.238 210 D C -0.984 175.267 176.300 -0.083 0.000 1.248 210 D CA -0.617 53.320 54.000 -0.106 0.000 0.903 210 D CB 2.231 42.984 40.800 -0.078 0.000 1.544 210 D HN 0.198 nan 8.370 nan 0.000 0.543 211 K N 1.979 122.319 120.400 -0.100 0.000 2.389 211 K HA 0.266 4.585 4.320 -0.000 0.000 0.261 211 K C -0.295 176.289 176.600 -0.026 0.000 1.014 211 K CA -0.836 55.416 56.287 -0.058 0.000 0.920 211 K CB 1.415 33.870 32.500 -0.075 0.000 1.149 211 K HN 0.112 nan 8.250 nan 0.000 0.444 212 K N 2.374 122.779 120.400 0.009 0.000 2.270 212 K HA 0.300 4.620 4.320 -0.000 0.000 0.276 212 K C 0.594 177.237 176.600 0.071 0.000 1.023 212 K CA -0.623 55.689 56.287 0.042 0.000 0.955 212 K CB 0.666 33.190 32.500 0.041 0.000 0.975 212 K HN 0.370 nan 8.250 nan 0.000 0.471 213 I N 3.251 123.890 120.570 0.115 0.000 2.352 213 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 213 I C 0.429 176.601 176.117 0.092 0.000 1.036 213 I CA -0.666 60.713 61.300 0.131 0.000 1.336 213 I CB 0.466 38.589 38.000 0.205 0.000 1.407 213 I HN 0.289 nan 8.210 nan 0.000 0.497 214 V N 5.740 125.699 119.914 0.075 0.000 2.914 214 V HA 0.700 4.820 4.120 -0.000 0.000 0.314 214 V C -2.640 173.483 176.094 0.049 0.000 1.084 214 V CA -2.344 59.990 62.300 0.056 0.000 0.963 214 V CB 1.693 33.543 31.823 0.045 0.000 1.025 214 V HN 0.510 nan 8.190 nan 0.000 0.432 215 P HA 0.179 nan 4.420 nan 0.000 0.264 215 P C -0.449 176.869 177.300 0.030 0.000 1.179 215 P CA 0.301 63.421 63.100 0.033 0.000 0.763 215 P CB 0.248 31.964 31.700 0.026 0.000 0.806 216 R N 1.759 122.275 120.500 0.028 0.000 2.531 216 R HA 0.174 4.514 4.340 -0.000 0.000 0.273 216 R C -0.147 176.164 176.300 0.018 0.000 1.070 216 R CA -0.602 55.513 56.100 0.024 0.000 1.112 216 R CB 0.205 30.519 30.300 0.022 0.000 1.049 216 R HN 0.528 nan 8.270 nan 0.000 0.508 217 D N 0.662 121.071 120.400 0.015 0.000 2.401 217 D HA 0.247 4.887 4.640 -0.000 0.000 0.254 217 D C -0.281 176.024 176.300 0.009 0.000 1.192 217 D CA -0.176 53.831 54.000 0.012 0.000 0.885 217 D CB 0.411 41.218 40.800 0.011 0.000 1.147 217 D HN 0.334 nan 8.370 nan 0.000 0.478 218 C N 0.000 119.305 119.300 0.009 0.000 2.653 218 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 218 C CA 0.000 59.022 59.018 0.007 0.000 1.963 218 C CB 0.000 27.744 27.740 0.007 0.000 2.134 218 C HN 0.000 nan 8.230 nan 0.000 0.568