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 1u7n_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIAVDAXGGD NAPQAIVEGV XLAKQDFPDI EFQLYGKEAE IKKYITDEKN DATA SEQUENCE ITIIHTDEKI ASDDEPVKAI RRKKTASXVL AAQAVKNGEA DAIFSAGNTG DATA SEQUENCE ALLAAGLFIV GRIKNVERPG LXSTLPVXGE PDKGFDXLDL GANADNKPEH DATA SEQUENCE LVQYAVLGSF YAEKVRNVQN PRVGLLNNGT XXXXGSELTK KAFELLAADE DATA SEQUENCE TINFVGNVEA RELLNGVADV VVTDGFTGNA VLKSIEGTAX NXXSLLKTAI DATA SEQUENCE LSXXXXXXXG ALLLKNALHG XKDEXDYSKH GGAVLFGLKA PVIKTHGATG DATA SEQUENCE PDAVRYTIRQ IHTXLETQVV PQLVEYYE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.555 176.600 -0.075 0.000 0.988 2 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 2 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 3 I N 2.107 122.622 120.570 -0.092 0.000 2.436 3 I HA 0.439 4.609 4.170 0.000 0.000 0.289 3 I C -0.159 176.039 176.117 0.135 0.000 1.010 3 I CA -0.859 60.466 61.300 0.042 0.000 1.098 3 I CB 1.935 40.001 38.000 0.111 0.000 1.266 3 I HN 0.688 nan 8.210 nan 0.000 0.434 4 A N 6.608 129.504 122.820 0.125 0.000 2.328 4 A HA 0.704 5.024 4.320 0.000 0.000 0.284 4 A C -0.463 177.124 177.584 0.004 0.000 1.160 4 A CA -0.331 51.812 52.037 0.176 0.000 0.818 4 A CB 0.650 19.684 19.000 0.057 0.000 1.087 4 A HN 0.477 nan 8.150 nan 0.000 0.504 5 V N 3.187 123.128 119.914 0.045 0.000 2.443 5 V HA 0.204 4.324 4.120 0.000 0.000 0.293 5 V C -0.521 175.498 176.094 -0.125 0.000 1.021 5 V CA -0.725 61.384 62.300 -0.319 0.000 0.848 5 V CB 1.655 33.349 31.823 -0.216 0.000 0.998 5 V HN 0.959 nan 8.190 nan 0.000 0.424 6 D N 4.425 124.667 120.400 -0.264 0.000 2.348 6 D HA 0.426 5.066 4.640 0.000 0.000 0.259 6 D C 0.472 176.715 176.300 -0.095 0.000 1.296 6 D CA 0.266 54.195 54.000 -0.118 0.000 0.931 6 D CB 1.196 41.923 40.800 -0.121 0.000 1.067 6 D HN 0.751 nan 8.370 nan 0.000 0.503 10 G N 1.269 110.058 108.800 -0.018 0.000 2.528 10 G HA2 0.292 4.252 3.960 0.000 0.000 0.681 10 G HA3 0.292 4.252 3.960 0.000 0.000 0.681 10 G C 0.114 174.990 174.900 -0.040 0.000 1.340 10 G CA 0.248 45.325 45.100 -0.037 0.000 0.855 10 G HN 0.578 nan 8.290 nan 0.000 0.649 11 D N 0.378 120.751 120.400 -0.045 0.000 2.190 11 D HA -0.104 4.536 4.640 0.000 0.000 0.200 11 D C 1.803 178.075 176.300 -0.047 0.000 0.992 11 D CA 1.718 55.696 54.000 -0.037 0.000 0.854 11 D CB 0.108 40.888 40.800 -0.032 0.000 0.936 11 D HN 0.565 nan 8.370 nan 0.000 0.462 12 N N -0.446 118.213 118.700 -0.068 0.000 2.214 12 N HA 0.267 5.007 4.740 0.000 0.000 0.214 12 N C -0.148 175.295 175.510 -0.111 0.000 1.132 12 N CA -0.312 52.686 53.050 -0.087 0.000 0.856 12 N CB 0.985 39.414 38.487 -0.097 0.000 1.020 12 N HN -0.002 nan 8.380 nan 0.000 0.509 13 A N 1.624 124.395 122.820 -0.082 0.000 2.371 13 A HA 0.304 4.624 4.320 0.000 0.000 0.257 13 A C -1.216 176.327 177.584 -0.067 0.000 1.089 13 A CA -1.044 50.946 52.037 -0.078 0.000 0.794 13 A CB 0.259 19.235 19.000 -0.040 0.000 1.029 13 A HN 0.060 nan 8.150 nan 0.000 0.488 14 P HA -0.049 nan 4.420 nan 0.000 0.245 14 P C 1.020 178.176 177.300 -0.240 0.000 1.206 14 P CA 0.528 63.583 63.100 -0.075 0.000 0.781 14 P CB 0.278 32.002 31.700 0.039 0.000 0.994 15 Q N 1.001 120.502 119.800 -0.497 0.000 2.030 15 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 15 Q C 2.170 177.923 176.000 -0.411 0.000 0.986 15 Q CA 2.199 57.478 55.803 -0.873 0.000 0.843 15 Q CB -0.687 27.479 28.738 -0.953 0.000 0.904 15 Q HN 0.161 nan 8.270 nan 0.000 0.420 16 A N 0.629 123.295 122.820 -0.256 0.000 1.933 16 A HA -0.158 4.162 4.320 0.000 0.000 0.218 16 A C 1.926 179.447 177.584 -0.104 0.000 1.175 16 A CA 1.359 53.301 52.037 -0.158 0.000 0.628 16 A CB -0.579 18.344 19.000 -0.127 0.000 0.814 16 A HN 0.497 nan 8.150 nan 0.000 0.444 17 I N -0.119 120.406 120.570 -0.074 0.000 2.163 17 I HA -0.147 4.023 4.170 0.000 0.000 0.240 17 I C 2.532 178.647 176.117 -0.003 0.000 1.081 17 I CA 1.103 62.413 61.300 0.016 0.000 1.353 17 I CB -1.715 36.313 38.000 0.047 0.000 1.054 17 I HN 0.137 nan 8.210 nan 0.000 0.407 18 V N 1.080 120.970 119.914 -0.039 0.000 2.287 18 V HA -0.290 3.830 4.120 0.000 0.000 0.248 18 V C 2.617 178.676 176.094 -0.057 0.000 1.053 18 V CA 2.147 64.430 62.300 -0.029 0.000 1.027 18 V CB -0.820 31.028 31.823 0.041 0.000 0.646 18 V HN 0.467 nan 8.190 nan 0.000 0.447 19 E N 0.281 120.438 120.200 -0.073 0.000 2.110 19 E HA -0.176 4.174 4.350 0.000 0.000 0.193 19 E C 2.277 178.819 176.600 -0.098 0.000 0.988 19 E CA 1.272 57.627 56.400 -0.073 0.000 0.804 19 E CB -0.396 29.254 29.700 -0.084 0.000 0.745 19 E HN 0.606 nan 8.360 nan 0.000 0.458 20 G N 0.846 109.584 108.800 -0.102 0.000 2.408 20 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 20 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 20 G C 0.978 175.790 174.900 -0.147 0.000 1.150 20 G CA 0.566 45.593 45.100 -0.123 0.000 0.776 20 G HN 0.118 nan 8.290 nan 0.000 0.542 24 A N 0.439 123.196 122.820 -0.104 0.000 2.016 24 A HA -0.055 4.265 4.320 0.000 0.000 0.217 24 A C 1.951 179.606 177.584 0.117 0.000 1.162 24 A CA 1.102 53.146 52.037 0.011 0.000 0.662 24 A CB -0.155 18.928 19.000 0.139 0.000 0.812 24 A HN 0.257 nan 8.150 nan 0.000 0.450 25 K N -0.037 120.402 120.400 0.065 0.000 2.152 25 K HA -0.191 4.129 4.320 0.000 0.000 0.206 25 K C 1.972 178.616 176.600 0.073 0.000 1.048 25 K CA 1.567 57.956 56.287 0.169 0.000 0.933 25 K CB -0.184 32.366 32.500 0.084 0.000 0.721 25 K HN 0.664 nan 8.250 nan 0.000 0.447 26 Q N 0.318 120.100 119.800 -0.029 0.000 2.187 26 Q HA -0.092 4.249 4.340 0.000 0.000 0.199 26 Q C 1.351 177.252 176.000 -0.165 0.000 0.957 26 Q CA 0.805 56.564 55.803 -0.074 0.000 0.857 26 Q CB 0.113 28.801 28.738 -0.083 0.000 0.929 26 Q HN 0.276 nan 8.270 nan 0.000 0.453 27 D N 0.105 120.316 120.400 -0.316 0.000 2.123 27 D HA -0.052 4.588 4.640 0.000 0.000 0.200 27 D C -0.089 175.726 176.300 -0.809 0.000 0.976 27 D CA 1.067 54.637 54.000 -0.716 0.000 0.831 27 D CB 0.209 40.286 40.800 -1.204 0.000 0.974 27 D HN 0.138 nan 8.370 nan 0.000 0.469 28 F N -0.474 119.487 119.950 0.017 0.000 2.686 28 F HA 0.282 4.809 4.527 0.000 0.000 0.365 28 F C -1.839 174.015 175.800 0.090 0.000 1.196 28 F CA -1.818 56.199 58.000 0.028 0.000 1.198 28 F CB 2.111 41.134 39.000 0.038 0.000 1.454 28 F HN -0.223 nan 8.300 nan 0.000 0.539 29 P HA -0.140 nan 4.420 nan 0.000 0.219 29 P C 0.640 178.026 177.300 0.142 0.000 1.146 29 P CA 1.441 64.623 63.100 0.138 0.000 0.808 29 P CB 0.298 32.048 31.700 0.084 0.000 0.779 30 D N -1.605 118.883 120.400 0.146 0.000 2.398 30 D HA 0.132 4.772 4.640 0.000 0.000 0.210 30 D C 0.770 177.099 176.300 0.049 0.000 1.094 30 D CA 0.021 54.077 54.000 0.094 0.000 0.839 30 D CB 0.434 41.282 40.800 0.081 0.000 0.963 30 D HN 0.231 nan 8.370 nan 0.000 0.506 31 I N 1.922 122.518 120.570 0.042 0.000 2.588 31 I HA 0.015 4.185 4.170 0.000 0.000 0.283 31 I C 0.575 176.537 176.117 -0.259 0.000 1.119 31 I CA 0.200 61.395 61.300 -0.174 0.000 1.419 31 I CB 0.681 38.479 38.000 -0.337 0.000 1.394 31 I HN -0.314 nan 8.210 nan 0.000 0.562 32 E N 6.067 126.097 120.200 -0.283 0.000 2.175 32 E HA 0.452 4.802 4.350 0.000 0.000 0.278 32 E C -1.381 175.046 176.600 -0.289 0.000 0.969 32 E CA -0.497 55.807 56.400 -0.160 0.000 0.796 32 E CB 1.527 31.199 29.700 -0.048 0.000 1.104 32 E HN 0.278 nan 8.360 nan 0.000 0.395 33 F N 1.425 121.417 119.950 0.070 0.000 2.469 33 F HA 0.275 4.802 4.527 0.000 0.000 0.332 33 F C 0.267 176.085 175.800 0.030 0.000 1.103 33 F CA -0.833 57.212 58.000 0.076 0.000 0.979 33 F CB 1.580 40.637 39.000 0.096 0.000 1.137 33 F HN 0.232 nan 8.300 nan 0.000 0.463 34 Q N 4.009 123.924 119.800 0.191 0.000 2.325 34 Q HA 0.569 4.909 4.340 0.000 0.000 0.262 34 Q C -1.207 174.779 176.000 -0.024 0.000 0.968 34 Q CA -0.479 55.331 55.803 0.012 0.000 0.877 34 Q CB 1.996 30.745 28.738 0.018 0.000 1.253 34 Q HN 0.554 nan 8.270 nan 0.000 0.448 35 L N 3.411 124.550 121.223 -0.141 0.000 2.280 35 L HA 0.449 4.789 4.340 0.000 0.000 0.287 35 L C -0.979 175.767 176.870 -0.208 0.000 1.023 35 L CA -0.801 53.994 54.840 -0.075 0.000 0.819 35 L CB 0.266 42.314 42.059 -0.018 0.000 1.212 35 L HN 0.580 nan 8.230 nan 0.000 0.420 36 Y N 2.137 122.419 120.300 -0.031 0.000 2.335 36 Y HA 0.736 5.286 4.550 0.000 0.000 0.339 36 Y C 0.874 176.745 175.900 -0.047 0.000 0.987 36 Y CA -0.232 57.845 58.100 -0.038 0.000 1.140 36 Y CB 1.926 40.354 38.460 -0.052 0.000 1.173 36 Y HN 0.749 nan 8.280 nan 0.000 0.486 37 G N 2.068 110.894 108.800 0.044 0.000 2.327 37 G HA2 0.204 4.164 3.960 0.000 0.000 0.291 37 G HA3 0.204 4.164 3.960 0.000 0.000 0.291 37 G C -1.877 172.998 174.900 -0.042 0.000 1.290 37 G CA -1.423 43.678 45.100 0.001 0.000 0.857 37 G HN 0.447 nan 8.290 nan 0.000 0.520 38 K N 0.353 120.747 120.400 -0.011 0.000 2.312 38 K HA 0.342 4.662 4.320 0.000 0.000 0.287 38 K C 1.101 177.811 176.600 0.183 0.000 1.062 38 K CA 0.172 56.510 56.287 0.085 0.000 0.934 38 K CB 1.866 34.428 32.500 0.104 0.000 1.027 38 K HN 0.793 nan 8.250 nan 0.000 0.478 39 E N 3.037 123.428 120.200 0.319 0.000 2.150 39 E HA -0.254 4.096 4.350 0.000 0.000 0.193 39 E C 1.680 178.321 176.600 0.068 0.000 0.985 39 E CA 1.056 57.541 56.400 0.141 0.000 0.814 39 E CB -0.212 29.549 29.700 0.101 0.000 0.752 39 E HN 0.677 nan 8.360 nan 0.000 0.466 40 A N 2.000 124.857 122.820 0.061 0.000 1.873 40 A HA -0.274 4.046 4.320 0.000 0.000 0.218 40 A C 2.100 179.688 177.584 0.006 0.000 1.193 40 A CA 1.895 53.940 52.037 0.013 0.000 0.629 40 A CB -0.587 18.419 19.000 0.011 0.000 0.826 40 A HN 0.341 nan 8.150 nan 0.000 0.447 41 E N -0.598 119.633 120.200 0.052 0.000 2.077 41 E HA -0.153 4.197 4.350 0.000 0.000 0.193 41 E C 1.975 178.651 176.600 0.128 0.000 0.989 41 E CA 1.265 57.716 56.400 0.085 0.000 0.800 41 E CB -0.285 29.490 29.700 0.125 0.000 0.746 41 E HN 0.720 nan 8.360 nan 0.000 0.452 42 I N 1.065 121.707 120.570 0.120 0.000 2.202 42 I HA -0.271 3.899 4.170 0.000 0.000 0.242 42 I C 2.306 178.474 176.117 0.084 0.000 1.091 42 I CA 1.175 62.562 61.300 0.144 0.000 1.368 42 I CB -0.165 37.886 38.000 0.084 0.000 1.058 42 I HN -0.024 nan 8.210 nan 0.000 0.410 43 K N 1.042 121.446 120.400 0.007 0.000 2.152 43 K HA -0.203 4.117 4.320 0.000 0.000 0.206 43 K C 1.962 178.490 176.600 -0.120 0.000 1.048 43 K CA 1.363 57.627 56.287 -0.039 0.000 0.933 43 K CB -0.099 32.375 32.500 -0.042 0.000 0.721 43 K HN 0.262 nan 8.250 nan 0.000 0.447 44 K N -0.488 119.754 120.400 -0.262 0.000 2.281 44 K HA -0.172 4.148 4.320 0.000 0.000 0.203 44 K C 1.083 177.313 176.600 -0.616 0.000 1.046 44 K CA 1.398 57.371 56.287 -0.525 0.000 0.938 44 K CB -0.005 31.972 32.500 -0.873 0.000 0.737 44 K HN 0.329 nan 8.250 nan 0.000 0.458 45 Y N -0.288 120.003 120.300 -0.014 0.000 2.445 45 Y HA 0.264 4.815 4.550 0.000 0.000 0.247 45 Y C 0.578 176.462 175.900 -0.025 0.000 1.129 45 Y CA -0.759 57.329 58.100 -0.020 0.000 1.251 45 Y CB 0.486 38.933 38.460 -0.021 0.000 1.176 45 Y HN -0.146 nan 8.280 nan 0.000 0.522 46 I N 0.832 121.439 120.570 0.062 0.000 2.533 46 I HA -0.044 4.126 4.170 0.000 0.000 0.284 46 I C 0.949 177.073 176.117 0.012 0.000 1.109 46 I CA 0.745 62.064 61.300 0.031 0.000 1.412 46 I CB 1.207 39.216 38.000 0.015 0.000 1.396 46 I HN 0.132 nan 8.210 nan 0.000 0.543 47 T N 2.881 117.442 114.554 0.010 0.000 2.969 47 T HA 0.062 4.412 4.350 0.000 0.000 0.250 47 T C -0.357 174.343 174.700 0.000 0.000 1.021 47 T CA 0.227 62.329 62.100 0.004 0.000 1.003 47 T CB 0.062 68.933 68.868 0.004 0.000 1.040 47 T HN 0.678 nan 8.240 nan 0.000 0.492 48 D N 0.270 120.672 120.400 0.003 0.000 2.977 48 D HA 0.216 4.857 4.640 0.000 0.000 0.220 48 D C -0.084 176.227 176.300 0.018 0.000 1.267 48 D CA -0.356 53.649 54.000 0.009 0.000 0.884 48 D CB 1.533 42.339 40.800 0.010 0.000 1.667 48 D HN -0.081 nan 8.370 nan 0.000 0.536 49 E N 1.463 121.675 120.200 0.021 0.000 2.479 49 E HA 0.045 4.395 4.350 0.000 0.000 0.193 49 E C 0.194 176.820 176.600 0.043 0.000 1.049 49 E CA 0.003 56.419 56.400 0.027 0.000 0.870 49 E CB 0.475 30.184 29.700 0.016 0.000 0.944 49 E HN 0.200 nan 8.360 nan 0.000 0.492 50 K N 1.715 122.146 120.400 0.051 0.000 2.379 50 K HA 0.007 4.327 4.320 0.000 0.000 0.284 50 K C -0.174 176.488 176.600 0.104 0.000 1.044 50 K CA 0.042 56.367 56.287 0.064 0.000 0.974 50 K CB 0.327 32.862 32.500 0.058 0.000 0.962 50 K HN -0.032 nan 8.250 nan 0.000 0.474 51 N N 1.636 120.396 118.700 0.100 0.000 2.741 51 N HA -0.220 4.520 4.740 0.000 0.000 0.250 51 N C -1.236 174.388 175.510 0.191 0.000 1.115 51 N CA 0.899 54.028 53.050 0.132 0.000 0.724 51 N CB -1.160 37.421 38.487 0.158 0.000 1.090 51 N HN 0.422 nan 8.380 nan 0.000 0.558 52 I N 0.429 121.079 120.570 0.133 0.000 2.433 52 I HA 0.367 4.537 4.170 0.000 0.000 0.292 52 I C 0.469 176.622 176.117 0.060 0.000 1.001 52 I CA -0.333 61.041 61.300 0.122 0.000 1.119 52 I CB 1.974 40.023 38.000 0.082 0.000 1.289 52 I HN 0.129 nan 8.210 nan 0.000 0.438 53 T N 4.355 118.931 114.554 0.036 0.000 2.876 53 T HA 0.775 5.125 4.350 0.000 0.000 0.289 53 T C -0.468 174.190 174.700 -0.071 0.000 1.014 53 T CA -0.651 61.438 62.100 -0.018 0.000 0.986 53 T CB 1.163 70.011 68.868 -0.032 0.000 1.021 53 T HN 0.252 nan 8.240 nan 0.000 0.458 54 I N 2.603 123.128 120.570 -0.074 0.000 2.359 54 I HA 0.420 4.590 4.170 0.000 0.000 0.294 54 I C -0.730 175.300 176.117 -0.144 0.000 0.987 54 I CA -1.078 60.161 61.300 -0.103 0.000 1.225 54 I CB 1.334 39.315 38.000 -0.031 0.000 1.366 54 I HN 0.550 nan 8.210 nan 0.000 0.466 55 I N 5.782 126.190 120.570 -0.270 0.000 2.359 55 I HA 0.183 4.353 4.170 0.000 0.000 0.284 55 I C 0.049 176.131 176.117 -0.058 0.000 1.018 55 I CA -0.361 60.813 61.300 -0.211 0.000 1.173 55 I CB 0.599 38.331 38.000 -0.446 0.000 1.326 55 I HN 0.469 nan 8.210 nan 0.000 0.462 56 H N 4.839 123.882 119.070 -0.045 0.000 2.764 56 H HA 0.548 5.104 4.556 0.000 0.000 0.341 56 H C -0.332 175.011 175.328 0.025 0.000 1.072 56 H CA 0.474 56.518 56.048 -0.008 0.000 1.444 56 H CB 0.779 30.536 29.762 -0.008 0.000 1.458 56 H HN 0.595 nan 8.280 nan 0.000 0.572 57 T N 3.490 117.595 114.554 -0.748 0.000 2.982 57 T HA 0.135 4.485 4.350 0.000 0.000 0.321 57 T C -0.145 174.210 174.700 -0.575 0.000 1.229 57 T CA -0.795 60.958 62.100 -0.578 0.000 1.044 57 T CB 1.084 69.849 68.868 -0.170 0.000 1.184 57 T HN 0.757 nan 8.240 nan 0.000 0.477 58 D N 1.709 121.905 120.400 -0.340 0.000 2.350 58 D HA 0.125 4.765 4.640 0.000 0.000 0.213 58 D C 0.243 176.503 176.300 -0.066 0.000 1.031 58 D CA 0.324 54.250 54.000 -0.125 0.000 0.861 58 D CB 0.629 41.430 40.800 0.002 0.000 0.926 58 D HN 0.423 nan 8.370 nan 0.000 0.520 59 E N 1.432 121.590 120.200 -0.070 0.000 2.343 59 E HA 0.257 4.607 4.350 0.000 0.000 0.269 59 E C 0.069 176.649 176.600 -0.033 0.000 1.047 59 E CA -0.189 56.189 56.400 -0.037 0.000 0.874 59 E CB 0.892 30.575 29.700 -0.028 0.000 1.033 59 E HN 0.076 nan 8.360 nan 0.000 0.409 60 K N 1.416 121.804 120.400 -0.020 0.000 2.556 60 K HA 0.448 4.768 4.320 0.000 0.000 0.274 60 K C -0.901 175.692 176.600 -0.011 0.000 0.966 60 K CA -0.813 55.465 56.287 -0.016 0.000 0.865 60 K CB 0.868 33.361 32.500 -0.012 0.000 1.444 60 K HN 0.313 nan 8.250 nan 0.000 0.433 61 I N 2.309 122.872 120.570 -0.010 0.000 2.533 61 I HA 0.120 4.290 4.170 0.000 0.000 0.284 61 I C 0.481 176.597 176.117 -0.002 0.000 1.109 61 I CA 0.111 61.408 61.300 -0.005 0.000 1.412 61 I CB 1.164 39.161 38.000 -0.005 0.000 1.396 61 I HN 0.790 nan 8.210 nan 0.000 0.543 62 A N 4.841 127.662 122.820 0.000 0.000 2.287 62 A HA 0.504 4.824 4.320 0.000 0.000 0.273 62 A C 0.110 177.696 177.584 0.004 0.000 1.091 62 A CA -0.360 51.679 52.037 0.002 0.000 0.817 62 A CB 0.410 19.411 19.000 0.003 0.000 1.069 62 A HN 0.632 nan 8.150 nan 0.000 0.492 63 S N 0.994 116.697 115.700 0.005 0.000 2.512 63 S HA 0.430 4.901 4.470 0.000 0.000 0.291 63 S C -1.240 173.364 174.600 0.007 0.000 1.151 63 S CA -0.202 58.002 58.200 0.006 0.000 1.120 63 S CB -0.089 63.115 63.200 0.006 0.000 1.029 63 S HN 0.618 nan 8.310 nan 0.000 0.485 64 D N 2.275 122.679 120.400 0.008 0.000 2.602 64 D HA 0.270 4.910 4.640 0.000 0.000 0.245 64 D C -1.311 174.994 176.300 0.009 0.000 1.325 64 D CA -0.498 53.508 54.000 0.009 0.000 0.952 64 D CB 1.095 41.902 40.800 0.011 0.000 1.317 64 D HN 0.421 nan 8.370 nan 0.000 0.577 65 D N 0.959 121.364 120.400 0.007 0.000 2.341 65 D HA 0.277 4.917 4.640 0.000 0.000 0.245 65 D C 0.100 176.406 176.300 0.010 0.000 1.106 65 D CA -0.628 53.376 54.000 0.007 0.000 0.905 65 D CB 0.709 41.511 40.800 0.004 0.000 1.202 65 D HN 0.265 nan 8.370 nan 0.000 0.426 66 E N 1.920 122.126 120.200 0.010 0.000 2.376 66 E HA 0.089 4.439 4.350 0.000 0.000 0.266 66 E C -1.709 174.901 176.600 0.018 0.000 1.009 66 E CA -1.168 55.241 56.400 0.015 0.000 0.902 66 E CB 0.843 30.550 29.700 0.012 0.000 0.972 66 E HN 0.196 nan 8.360 nan 0.000 0.439 67 P HA -0.239 nan 4.420 nan 0.000 0.215 67 P C 1.491 178.820 177.300 0.049 0.000 1.157 67 P CA 1.734 64.857 63.100 0.039 0.000 0.868 67 P CB -0.119 31.611 31.700 0.049 0.000 0.788 68 V N -0.786 119.160 119.914 0.053 0.000 2.453 68 V HA -0.121 4.000 4.120 0.000 0.000 0.247 68 V C 2.240 178.320 176.094 -0.023 0.000 1.048 68 V CA 1.693 64.018 62.300 0.042 0.000 1.049 68 V CB -1.326 30.527 31.823 0.049 0.000 0.672 68 V HN -0.044 nan 8.190 nan 0.000 0.457 69 K N 1.028 121.414 120.400 -0.023 0.000 2.148 69 K HA 0.109 4.429 4.320 0.000 0.000 0.204 69 K C 2.416 179.005 176.600 -0.019 0.000 1.050 69 K CA 1.389 57.657 56.287 -0.032 0.000 0.942 69 K CB -0.495 31.990 32.500 -0.025 0.000 0.724 69 K HN 0.611 nan 8.250 nan 0.000 0.446 70 A N 1.090 123.908 122.820 -0.005 0.000 1.930 70 A HA -0.134 4.186 4.320 0.000 0.000 0.217 70 A C 2.028 179.611 177.584 -0.002 0.000 1.175 70 A CA 1.250 53.285 52.037 -0.002 0.000 0.627 70 A CB -0.332 18.670 19.000 0.003 0.000 0.815 70 A HN 0.117 nan 8.150 nan 0.000 0.443 71 I N -0.485 120.091 120.570 0.009 0.000 2.439 71 I HA -0.114 4.056 4.170 0.000 0.000 0.251 71 I C 2.478 178.595 176.117 0.000 0.000 1.139 71 I CA 1.167 62.478 61.300 0.019 0.000 1.438 71 I CB -0.222 37.818 38.000 0.066 0.000 1.085 71 I HN 0.221 nan 8.210 nan 0.000 0.427 72 R N -0.693 119.792 120.500 -0.025 0.000 2.210 72 R HA 0.117 4.457 4.340 0.000 0.000 0.203 72 R C 1.990 178.269 176.300 -0.035 0.000 1.010 72 R CA 0.572 56.645 56.100 -0.047 0.000 1.008 72 R CB 0.124 30.367 30.300 -0.095 0.000 0.923 72 R HN 0.315 nan 8.270 nan 0.000 0.469 73 R N -0.140 120.344 120.500 -0.026 0.000 2.225 73 R HA 0.156 4.496 4.340 0.000 0.000 0.194 73 R C 0.457 176.749 176.300 -0.014 0.000 0.949 73 R CA 0.084 56.171 56.100 -0.021 0.000 1.088 73 R CB 0.406 30.693 30.300 -0.021 0.000 1.106 73 R HN -0.122 nan 8.270 nan 0.000 0.566 74 K N 2.208 122.601 120.400 -0.013 0.000 2.502 74 K HA 0.114 4.434 4.320 0.000 0.000 0.244 74 K C 0.246 176.838 176.600 -0.013 0.000 1.249 74 K CA -0.090 56.190 56.287 -0.011 0.000 1.193 74 K CB 0.592 33.086 32.500 -0.011 0.000 1.674 74 K HN -0.110 nan 8.250 nan 0.000 0.302 75 K N 0.101 120.494 120.400 -0.011 0.000 2.360 75 K HA -0.082 4.238 4.320 0.000 0.000 0.201 75 K C 1.663 178.256 176.600 -0.012 0.000 1.046 75 K CA 1.154 57.434 56.287 -0.011 0.000 0.945 75 K CB -0.089 32.406 32.500 -0.008 0.000 0.750 75 K HN 0.464 nan 8.250 nan 0.000 0.464 76 T N -2.760 111.788 114.554 -0.011 0.000 3.085 76 T HA 0.418 4.768 4.350 0.000 0.000 0.264 76 T C 0.648 175.336 174.700 -0.019 0.000 1.019 76 T CA -0.271 61.823 62.100 -0.009 0.000 0.910 76 T CB 0.190 69.055 68.868 -0.005 0.000 1.059 76 T HN 0.053 nan 8.240 nan 0.000 0.542 77 A N 2.529 125.336 122.820 -0.022 0.000 2.531 77 A HA 0.525 4.845 4.320 0.000 0.000 0.236 77 A C 1.097 178.663 177.584 -0.031 0.000 1.062 77 A CA -0.074 51.947 52.037 -0.026 0.000 0.760 77 A CB -0.178 18.809 19.000 -0.023 0.000 0.995 77 A HN 0.833 nan 8.150 nan 0.000 0.501 81 L N 1.141 122.256 121.223 -0.181 0.000 2.012 81 L HA -0.144 4.196 4.340 0.000 0.000 0.210 81 L C 2.754 179.251 176.870 -0.623 0.000 1.073 81 L CA 2.266 56.951 54.840 -0.258 0.000 0.748 81 L CB -0.604 41.392 42.059 -0.105 0.000 0.891 81 L HN 0.529 nan 8.230 nan 0.000 0.431 82 A N -0.018 122.275 122.820 -0.879 0.000 1.902 82 A HA -0.173 4.147 4.320 0.000 0.000 0.217 82 A C 2.512 179.836 177.584 -0.433 0.000 1.181 82 A CA 1.804 53.249 52.037 -0.987 0.000 0.623 82 A CB -0.675 17.954 19.000 -0.618 0.000 0.818 82 A HN 0.420 nan 8.150 nan 0.000 0.443 83 A N -1.250 121.407 122.820 -0.271 0.000 1.930 83 A HA -0.146 4.175 4.320 0.000 0.000 0.217 83 A C 2.138 179.655 177.584 -0.112 0.000 1.175 83 A CA 2.018 53.968 52.037 -0.143 0.000 0.627 83 A CB -0.455 18.489 19.000 -0.093 0.000 0.815 83 A HN 0.509 nan 8.150 nan 0.000 0.443 84 Q N -0.039 119.686 119.800 -0.125 0.000 2.124 84 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 84 Q C 2.061 178.025 176.000 -0.060 0.000 0.977 84 Q CA 1.988 57.747 55.803 -0.074 0.000 0.850 84 Q CB -0.649 28.052 28.738 -0.061 0.000 0.901 84 Q HN 0.557 nan 8.270 nan 0.000 0.429 85 A N -0.634 122.129 122.820 -0.095 0.000 1.908 85 A HA -0.167 4.153 4.320 0.000 0.000 0.218 85 A C 2.266 179.842 177.584 -0.014 0.000 1.181 85 A CA 1.797 53.818 52.037 -0.027 0.000 0.627 85 A CB -0.904 18.099 19.000 0.004 0.000 0.818 85 A HN 0.272 nan 8.150 nan 0.000 0.445 86 V N 0.199 120.090 119.914 -0.039 0.000 2.307 86 V HA -0.241 3.879 4.120 0.000 0.000 0.245 86 V C 2.569 178.655 176.094 -0.014 0.000 1.045 86 V CA 2.423 64.711 62.300 -0.019 0.000 1.024 86 V CB -0.647 31.162 31.823 -0.024 0.000 0.651 86 V HN 0.638 nan 8.190 nan 0.000 0.449 87 K N 1.304 121.691 120.400 -0.021 0.000 2.074 87 K HA -0.203 4.117 4.320 0.000 0.000 0.209 87 K C 1.686 178.283 176.600 -0.006 0.000 1.048 87 K CA 2.168 58.447 56.287 -0.014 0.000 0.926 87 K CB -0.725 31.767 32.500 -0.014 0.000 0.713 87 K HN 0.644 nan 8.250 nan 0.000 0.444 88 N N -1.299 117.399 118.700 -0.003 0.000 2.459 88 N HA -0.002 4.739 4.740 0.000 0.000 0.181 88 N C 0.598 176.112 175.510 0.007 0.000 1.046 88 N CA 0.552 53.604 53.050 0.004 0.000 0.904 88 N CB 0.140 38.634 38.487 0.011 0.000 0.964 88 N HN 0.469 nan 8.380 nan 0.000 0.444 89 G N 1.098 109.902 108.800 0.006 0.000 2.157 89 G HA2 -0.275 3.685 3.960 0.000 0.000 0.239 89 G HA3 -0.275 3.685 3.960 0.000 0.000 0.239 89 G C 0.597 175.505 174.900 0.013 0.000 0.982 89 G CA 0.241 45.345 45.100 0.007 0.000 0.650 89 G HN 0.395 nan 8.290 nan 0.000 0.527 90 E N -0.076 120.137 120.200 0.022 0.000 2.216 90 E HA 0.434 4.784 4.350 0.000 0.000 0.192 90 E C 1.401 178.026 176.600 0.042 0.000 0.988 90 E CA 0.924 57.346 56.400 0.037 0.000 0.834 90 E CB 0.199 29.934 29.700 0.059 0.000 0.772 90 E HN 0.893 nan 8.360 nan 0.000 0.479 91 A N 0.155 122.996 122.820 0.035 0.000 2.479 91 A HA 0.334 4.654 4.320 0.000 0.000 0.296 91 A C -0.552 177.040 177.584 0.012 0.000 1.121 91 A CA -0.730 51.325 52.037 0.031 0.000 0.743 91 A CB 1.310 20.344 19.000 0.057 0.000 1.323 91 A HN -0.100 nan 8.150 nan 0.000 0.415 92 D N -0.141 120.262 120.400 0.005 0.000 2.366 92 D HA 0.412 5.052 4.640 0.000 0.000 0.205 92 D C 0.498 176.807 176.300 0.016 0.000 1.022 92 D CA 1.544 55.544 54.000 0.000 0.000 0.868 92 D CB 0.880 41.668 40.800 -0.019 0.000 0.953 92 D HN 0.811 nan 8.370 nan 0.000 0.514 93 A N 0.364 123.203 122.820 0.032 0.000 2.608 93 A HA 0.610 4.930 4.320 0.000 0.000 0.292 93 A C -1.751 175.880 177.584 0.078 0.000 1.066 93 A CA -0.622 51.452 52.037 0.063 0.000 0.676 93 A CB 1.696 20.747 19.000 0.087 0.000 1.277 93 A HN 0.039 nan 8.150 nan 0.000 0.413 94 I N 1.157 121.781 120.570 0.090 0.000 2.686 94 I HA 0.812 4.982 4.170 0.000 0.000 0.295 94 I C -1.810 174.405 176.117 0.163 0.000 1.114 94 I CA -1.050 60.284 61.300 0.056 0.000 1.038 94 I CB 1.851 39.833 38.000 -0.030 0.000 1.238 94 I HN 0.867 nan 8.210 nan 0.000 0.420 95 F N 4.775 124.761 119.950 0.060 0.000 2.588 95 F HA 0.827 5.354 4.527 0.000 0.000 0.314 95 F C -1.043 174.782 175.800 0.041 0.000 1.069 95 F CA -0.849 57.183 58.000 0.054 0.000 0.931 95 F CB 1.706 40.750 39.000 0.073 0.000 1.260 95 F HN 0.352 nan 8.300 nan 0.000 0.465 96 S N 0.841 116.657 115.700 0.194 0.000 2.536 96 S HA 0.704 5.174 4.470 0.000 0.000 0.271 96 S C -0.277 174.419 174.600 0.160 0.000 1.134 96 S CA -0.085 58.166 58.200 0.085 0.000 0.897 96 S CB 1.568 64.771 63.200 0.005 0.000 1.094 96 S HN 1.391 nan 8.310 nan 0.000 0.473 97 A N 3.154 126.046 122.820 0.120 0.000 2.345 97 A HA 0.572 4.892 4.320 0.000 0.000 0.225 97 A C 1.110 178.707 177.584 0.023 0.000 1.243 97 A CA 0.387 52.461 52.037 0.062 0.000 0.875 97 A CB -0.758 18.254 19.000 0.019 0.000 0.929 97 A HN 0.995 nan 8.150 nan 0.000 0.502 98 G N 0.017 108.830 108.800 0.022 0.000 2.486 98 G HA2 0.096 4.056 3.960 0.000 0.000 0.272 98 G HA3 0.096 4.056 3.960 0.000 0.000 0.272 98 G C 0.222 175.131 174.900 0.015 0.000 1.426 98 G CA -0.559 44.547 45.100 0.010 0.000 1.058 98 G HN 0.414 nan 8.290 nan 0.000 0.531 99 N N -0.442 118.265 118.700 0.011 0.000 2.447 99 N HA -0.024 4.716 4.740 0.000 0.000 0.263 99 N C 1.481 177.002 175.510 0.019 0.000 1.226 99 N CA 0.305 53.364 53.050 0.015 0.000 0.906 99 N CB 0.664 39.159 38.487 0.013 0.000 1.060 99 N HN 0.310 nan 8.380 nan 0.000 0.468 100 T N 3.349 117.916 114.554 0.022 0.000 2.652 100 T HA -0.131 4.219 4.350 0.000 0.000 0.267 100 T C 1.801 176.513 174.700 0.019 0.000 1.039 100 T CA 1.646 63.759 62.100 0.022 0.000 1.153 100 T CB -0.581 68.300 68.868 0.020 0.000 0.863 100 T HN 0.764 nan 8.240 nan 0.000 0.428 101 G N 1.209 110.022 108.800 0.022 0.000 2.469 101 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 101 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 101 G C 1.841 176.761 174.900 0.032 0.000 1.150 101 G CA 1.062 46.179 45.100 0.028 0.000 0.763 101 G HN 0.607 nan 8.290 nan 0.000 0.561 102 A N 0.209 123.045 122.820 0.028 0.000 1.902 102 A HA 0.060 4.380 4.320 0.000 0.000 0.217 102 A C 2.371 179.969 177.584 0.024 0.000 1.181 102 A CA 1.696 53.749 52.037 0.028 0.000 0.623 102 A CB -0.433 18.577 19.000 0.017 0.000 0.818 102 A HN 0.413 nan 8.150 nan 0.000 0.443 103 L N -0.852 120.380 121.223 0.015 0.000 2.093 103 L HA -0.086 4.254 4.340 0.000 0.000 0.208 103 L C 2.146 179.016 176.870 -0.000 0.000 1.085 103 L CA 1.327 56.172 54.840 0.008 0.000 0.755 103 L CB -0.523 41.545 42.059 0.015 0.000 0.904 103 L HN 0.248 nan 8.230 nan 0.000 0.435 104 L N -0.142 121.081 121.223 -0.000 0.000 1.971 104 L HA -0.216 4.124 4.340 0.000 0.000 0.215 104 L C 2.756 179.602 176.870 -0.039 0.000 1.072 104 L CA 2.196 57.023 54.840 -0.022 0.000 0.758 104 L CB -1.929 40.125 42.059 -0.009 0.000 0.889 104 L HN 0.355 nan 8.230 nan 0.000 0.433 105 A N -0.762 122.073 122.820 0.024 0.000 1.892 105 A HA -0.231 4.089 4.320 0.000 0.000 0.218 105 A C 2.481 180.126 177.584 0.102 0.000 1.188 105 A CA 2.384 54.492 52.037 0.117 0.000 0.631 105 A CB -1.022 18.093 19.000 0.192 0.000 0.822 105 A HN 0.448 nan 8.150 nan 0.000 0.447 106 A N -0.665 122.187 122.820 0.053 0.000 1.902 106 A HA 0.111 4.431 4.320 0.000 0.000 0.217 106 A C 2.457 180.031 177.584 -0.017 0.000 1.181 106 A CA 2.034 54.088 52.037 0.028 0.000 0.623 106 A CB -1.464 17.535 19.000 -0.001 0.000 0.818 106 A HN 0.799 nan 8.150 nan 0.000 0.443 107 G N -0.204 108.567 108.800 -0.047 0.000 2.446 107 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 107 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 107 G C 1.575 176.383 174.900 -0.153 0.000 1.168 107 G CA 1.111 46.164 45.100 -0.079 0.000 0.771 107 G HN 0.432 nan 8.290 nan 0.000 0.551 108 L N -1.243 119.811 121.223 -0.281 0.000 2.072 108 L HA 0.131 4.471 4.340 0.000 0.000 0.205 108 L C 2.415 178.950 176.870 -0.559 0.000 1.079 108 L CA 0.923 55.427 54.840 -0.560 0.000 0.752 108 L CB -0.212 41.235 42.059 -1.020 0.000 0.906 108 L HN 0.225 nan 8.230 nan 0.000 0.436 109 F N -1.849 118.086 119.950 -0.024 0.000 2.704 109 F HA 0.193 4.720 4.527 0.000 0.000 0.304 109 F C 1.766 177.551 175.800 -0.025 0.000 1.094 109 F CA -0.057 57.929 58.000 -0.023 0.000 1.275 109 F CB 0.436 39.424 39.000 -0.020 0.000 1.073 109 F HN -0.092 nan 8.300 nan 0.000 0.586 110 I N -1.879 118.745 120.570 0.090 0.000 3.518 110 I HA -0.031 4.139 4.170 0.000 0.000 0.260 110 I C 1.946 178.064 176.117 0.001 0.000 1.148 110 I CA 0.266 61.591 61.300 0.042 0.000 1.440 110 I CB -0.218 37.795 38.000 0.022 0.000 1.485 110 I HN -0.260 nan 8.210 nan 0.000 0.456 111 V N 0.981 120.881 119.914 -0.023 0.000 2.307 111 V HA 0.102 4.222 4.120 0.000 0.000 0.245 111 V C 1.000 177.070 176.094 -0.041 0.000 1.045 111 V CA 1.359 63.639 62.300 -0.032 0.000 1.024 111 V CB -1.201 30.601 31.823 -0.035 0.000 0.651 111 V HN 0.677 nan 8.190 nan 0.000 0.449 112 G N 0.949 109.710 108.800 -0.066 0.000 2.712 112 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 112 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 112 G C -0.359 174.482 174.900 -0.098 0.000 1.181 112 G CA -0.347 44.707 45.100 -0.077 0.000 0.762 112 G HN 0.694 nan 8.290 nan 0.000 0.641 113 R N 2.022 122.450 120.500 -0.120 0.000 2.457 113 R HA 0.675 5.015 4.340 0.000 0.000 0.284 113 R C 0.523 176.749 176.300 -0.124 0.000 1.024 113 R CA -0.922 55.097 56.100 -0.135 0.000 1.025 113 R CB 1.202 31.405 30.300 -0.162 0.000 1.063 113 R HN 0.506 nan 8.270 nan 0.000 0.493 114 I N 2.845 123.326 120.570 -0.148 0.000 2.775 114 I HA -0.099 4.071 4.170 0.000 0.000 0.290 114 I C 1.006 177.031 176.117 -0.153 0.000 1.203 114 I CA 0.162 61.380 61.300 -0.136 0.000 1.433 114 I CB 0.321 38.226 38.000 -0.160 0.000 1.354 114 I HN 0.626 nan 8.210 nan 0.000 0.579 115 K N 6.344 126.689 120.400 -0.092 0.000 2.436 115 K HA 0.097 4.417 4.320 0.000 0.000 0.275 115 K C 0.267 176.793 176.600 -0.123 0.000 0.999 115 K CA -0.304 55.932 56.287 -0.085 0.000 0.980 115 K CB 0.420 32.896 32.500 -0.039 0.000 0.919 115 K HN 0.733 nan 8.250 nan 0.000 0.484 116 N N -1.076 117.546 118.700 -0.131 0.000 2.980 116 N HA -0.177 4.563 4.740 0.000 0.000 0.219 116 N C -0.530 174.785 175.510 -0.326 0.000 0.883 116 N CA 1.181 54.142 53.050 -0.149 0.000 1.018 116 N CB -1.142 37.338 38.487 -0.012 0.000 1.041 116 N HN 0.553 nan 8.380 nan 0.000 0.592 117 V N 1.573 121.229 119.914 -0.430 0.000 2.288 117 V HA 0.240 4.360 4.120 0.000 0.000 0.266 117 V C 1.348 177.306 176.094 -0.227 0.000 1.048 117 V CA 0.004 62.065 62.300 -0.397 0.000 0.842 117 V CB 1.238 32.730 31.823 -0.552 0.000 1.064 117 V HN 0.230 nan 8.190 nan 0.000 0.472 118 E N 5.431 125.534 120.200 -0.160 0.000 2.072 118 E HA -0.024 4.326 4.350 0.000 0.000 0.191 118 E C 0.265 176.748 176.600 -0.196 0.000 0.985 118 E CA 0.634 56.956 56.400 -0.130 0.000 0.801 118 E CB 0.324 30.001 29.700 -0.039 0.000 0.750 118 E HN 0.654 nan 8.360 nan 0.000 0.452 119 R N 1.639 121.988 120.500 -0.251 0.000 2.407 119 R HA 0.340 4.680 4.340 0.000 0.000 0.298 119 R C -2.527 173.749 176.300 -0.040 0.000 1.166 119 R CA -2.149 53.807 56.100 -0.240 0.000 1.006 119 R CB 1.217 31.210 30.300 -0.511 0.000 1.145 119 R HN 0.162 nan 8.270 nan 0.000 0.538 120 P HA 0.061 nan 4.420 nan 0.000 0.269 120 P C 0.127 177.478 177.300 0.086 0.000 1.217 120 P CA -0.031 63.077 63.100 0.013 0.000 0.783 120 P CB 0.844 32.509 31.700 -0.058 0.000 0.898 121 G N 1.147 109.975 108.800 0.048 0.000 2.495 121 G HA2 0.500 4.460 3.960 0.000 0.000 0.318 121 G HA3 0.500 4.460 3.960 0.000 0.000 0.318 121 G C -1.039 173.781 174.900 -0.133 0.000 1.257 121 G CA -0.455 44.540 45.100 -0.175 0.000 0.962 121 G HN 0.468 nan 8.290 nan 0.000 0.483 125 T N 3.257 117.660 114.554 -0.252 0.000 2.737 125 T HA 0.484 4.834 4.350 0.000 0.000 0.296 125 T C -0.059 174.412 174.700 -0.381 0.000 0.922 125 T CA 0.048 61.978 62.100 -0.283 0.000 1.079 125 T CB -0.302 68.495 68.868 -0.120 0.000 0.892 125 T HN 0.313 nan 8.240 nan 0.000 0.514 126 L N 4.897 125.697 121.223 -0.704 0.000 2.331 126 L HA 0.524 4.864 4.340 0.000 0.000 0.268 126 L C -2.196 174.501 176.870 -0.288 0.000 1.015 126 L CA -3.014 51.379 54.840 -0.745 0.000 0.807 126 L CB 1.088 42.432 42.059 -1.192 0.000 1.293 126 L HN 0.305 nan 8.230 nan 0.000 0.451 127 P HA 0.105 nan 4.420 nan 0.000 0.268 127 P C -0.755 176.672 177.300 0.211 0.000 1.204 127 P CA -0.035 63.141 63.100 0.127 0.000 0.768 127 P CB 0.822 32.601 31.700 0.132 0.000 0.842 131 E N 1.403 121.618 120.200 0.025 0.000 2.256 131 E HA 0.340 4.690 4.350 0.000 0.000 0.243 131 E C -2.062 174.566 176.600 0.047 0.000 0.925 131 E CA -1.773 54.644 56.400 0.028 0.000 0.748 131 E CB 2.063 31.776 29.700 0.021 0.000 1.206 131 E HN 0.099 nan 8.360 nan 0.000 0.428 132 P HA -0.012 nan 4.420 nan 0.000 0.226 132 P C 0.227 177.598 177.300 0.117 0.000 1.153 132 P CA 0.807 63.947 63.100 0.067 0.000 0.777 132 P CB 0.520 32.238 31.700 0.029 0.000 0.794 133 D N -0.982 119.467 120.400 0.082 0.000 2.462 133 D HA 0.139 4.779 4.640 0.000 0.000 0.221 133 D C 0.376 176.696 176.300 0.035 0.000 1.173 133 D CA 0.202 54.253 54.000 0.084 0.000 0.831 133 D CB 0.719 41.550 40.800 0.051 0.000 1.001 133 D HN 0.259 nan 8.370 nan 0.000 0.499 134 K N -0.121 120.286 120.400 0.012 0.000 2.352 134 K HA 0.739 5.059 4.320 0.000 0.000 0.240 134 K C 0.109 176.634 176.600 -0.125 0.000 1.017 134 K CA -0.881 55.381 56.287 -0.041 0.000 0.851 134 K CB 2.705 35.202 32.500 -0.005 0.000 1.261 134 K HN -0.009 nan 8.250 nan 0.000 0.451 135 G N 0.355 109.081 108.800 -0.124 0.000 2.606 135 G HA2 0.619 4.580 3.960 0.000 0.000 0.300 135 G HA3 0.619 4.580 3.960 0.000 0.000 0.300 135 G C -1.952 172.985 174.900 0.061 0.000 1.360 135 G CA -0.866 44.159 45.100 -0.124 0.000 0.783 135 G HN 0.516 nan 8.290 nan 0.000 0.484 136 F N -0.326 119.546 119.950 -0.130 0.000 2.578 136 F HA 0.722 5.249 4.527 0.000 0.000 0.311 136 F C -0.764 174.978 175.800 -0.097 0.000 1.094 136 F CA -1.243 56.703 58.000 -0.090 0.000 0.923 136 F CB 1.766 40.723 39.000 -0.071 0.000 1.230 136 F HN 0.340 nan 8.300 nan 0.000 0.450 140 D N 2.012 122.153 120.400 -0.430 0.000 2.277 140 D HA 0.406 5.046 4.640 0.000 0.000 0.249 140 D C 0.540 176.742 176.300 -0.162 0.000 1.134 140 D CA -0.116 53.649 54.000 -0.392 0.000 0.863 140 D CB 1.684 42.310 40.800 -0.290 0.000 1.143 140 D HN 0.721 nan 8.370 nan 0.000 0.458 141 L N 2.786 123.915 121.223 -0.157 0.000 2.591 141 L HA 0.290 4.630 4.340 0.000 0.000 0.228 141 L C 1.409 178.233 176.870 -0.076 0.000 1.133 141 L CA 0.384 55.159 54.840 -0.108 0.000 0.880 141 L CB 0.137 42.123 42.059 -0.123 0.000 1.033 141 L HN 0.733 nan 8.230 nan 0.000 0.450 142 G N -1.847 106.917 108.800 -0.061 0.000 3.784 142 G HA2 -0.067 3.893 3.960 0.000 0.000 0.220 142 G HA3 -0.067 3.893 3.960 0.000 0.000 0.220 142 G C 0.913 175.808 174.900 -0.009 0.000 0.895 142 G CA 0.077 45.160 45.100 -0.028 0.000 0.939 142 G HN 0.151 nan 8.290 nan 0.000 0.708 143 A N 0.278 123.085 122.820 -0.022 0.000 1.940 143 A HA 0.112 4.432 4.320 0.000 0.000 0.219 143 A C 1.113 178.707 177.584 0.017 0.000 1.176 143 A CA 1.414 53.444 52.037 -0.011 0.000 0.631 143 A CB -0.184 18.800 19.000 -0.026 0.000 0.814 143 A HN 0.402 nan 8.150 nan 0.000 0.446 144 N N -2.384 116.344 118.700 0.046 0.000 2.272 144 N HA 0.540 5.280 4.740 0.000 0.000 0.305 144 N C 0.189 175.772 175.510 0.122 0.000 1.103 144 N CA 0.345 53.438 53.050 0.073 0.000 0.791 144 N CB 1.998 40.534 38.487 0.081 0.000 1.356 144 N HN 0.127 nan 8.380 nan 0.000 0.486 145 A N 0.200 123.101 122.820 0.135 0.000 2.252 145 A HA 0.168 4.488 4.320 0.000 0.000 0.213 145 A C 0.061 177.740 177.584 0.160 0.000 1.188 145 A CA 0.629 52.791 52.037 0.209 0.000 0.863 145 A CB 0.347 19.465 19.000 0.197 0.000 0.893 145 A HN 0.567 nan 8.150 nan 0.000 0.495 146 D N -0.150 120.320 120.400 0.117 0.000 2.738 146 D HA 0.382 5.022 4.640 0.000 0.000 0.237 146 D C -1.363 175.026 176.300 0.149 0.000 1.123 146 D CA -0.345 53.715 54.000 0.100 0.000 0.856 146 D CB 1.549 42.385 40.800 0.061 0.000 1.552 146 D HN 0.111 nan 8.370 nan 0.000 0.480 147 N N 0.947 119.753 118.700 0.176 0.000 2.455 147 N HA 0.380 5.120 4.740 0.000 0.000 0.278 147 N C -0.809 174.798 175.510 0.161 0.000 1.291 147 N CA -0.525 52.705 53.050 0.299 0.000 0.780 147 N CB 2.735 41.401 38.487 0.299 0.000 1.520 147 N HN 0.180 nan 8.380 nan 0.000 0.486 148 K N 0.548 120.951 120.400 0.005 0.000 2.238 148 K HA 0.441 4.761 4.320 0.000 0.000 0.239 148 K C -1.663 174.750 176.600 -0.312 0.000 0.987 148 K CA -1.791 54.335 56.287 -0.268 0.000 0.857 148 K CB 1.588 33.831 32.500 -0.430 0.000 1.154 148 K HN 0.103 nan 8.250 nan 0.000 0.439 149 P HA -0.276 nan 4.420 nan 0.000 0.216 149 P C 0.926 178.106 177.300 -0.200 0.000 1.153 149 P CA 1.421 64.432 63.100 -0.148 0.000 0.858 149 P CB 0.169 31.809 31.700 -0.100 0.000 0.789 150 E N -0.299 119.733 120.200 -0.280 0.000 2.153 150 E HA -0.248 4.102 4.350 0.000 0.000 0.194 150 E C 1.600 178.062 176.600 -0.230 0.000 0.988 150 E CA 1.552 57.811 56.400 -0.235 0.000 0.811 150 E CB -1.450 28.126 29.700 -0.207 0.000 0.746 150 E HN 0.480 nan 8.360 nan 0.000 0.466 151 H N 0.337 119.258 119.070 -0.247 0.000 2.357 151 H HA -0.010 4.546 4.556 0.000 0.000 0.301 151 H C 2.127 176.962 175.328 -0.821 0.000 1.082 151 H CA 0.982 56.723 56.048 -0.511 0.000 1.342 151 H CB 0.067 29.558 29.762 -0.452 0.000 1.389 151 H HN 0.040 nan 8.280 nan 0.000 0.511 152 L N 0.303 121.323 121.223 -0.338 0.000 2.083 152 L HA -0.151 4.189 4.340 0.000 0.000 0.209 152 L C 2.365 179.188 176.870 -0.079 0.000 1.083 152 L CA 0.859 55.615 54.840 -0.140 0.000 0.752 152 L CB -0.366 41.710 42.059 0.028 0.000 0.899 152 L HN 0.155 nan 8.230 nan 0.000 0.433 153 V N -0.930 118.914 119.914 -0.116 0.000 2.295 153 V HA -0.283 3.837 4.120 0.000 0.000 0.246 153 V C 2.510 178.604 176.094 0.001 0.000 1.049 153 V CA 1.442 63.697 62.300 -0.075 0.000 1.024 153 V CB -0.622 31.152 31.823 -0.081 0.000 0.648 153 V HN 0.478 nan 8.190 nan 0.000 0.447 154 Q N -1.074 118.714 119.800 -0.020 0.000 2.224 154 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 154 Q C 2.129 178.243 176.000 0.190 0.000 0.970 154 Q CA 1.334 57.191 55.803 0.090 0.000 0.865 154 Q CB -0.529 28.238 28.738 0.049 0.000 0.922 154 Q HN 0.695 nan 8.270 nan 0.000 0.445 155 Y N 0.846 121.214 120.300 0.113 0.000 2.181 155 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 155 Y C 2.447 178.422 175.900 0.125 0.000 1.146 155 Y CA 0.542 58.711 58.100 0.116 0.000 1.164 155 Y CB -1.204 37.312 38.460 0.095 0.000 0.982 155 Y HN 0.120 nan 8.280 nan 0.000 0.515 156 A N -0.264 122.699 122.820 0.239 0.000 1.877 156 A HA -0.131 4.189 4.320 0.000 0.000 0.216 156 A C 2.530 180.215 177.584 0.168 0.000 1.186 156 A CA 2.033 54.166 52.037 0.161 0.000 0.620 156 A CB -1.175 17.861 19.000 0.061 0.000 0.822 156 A HN 0.228 nan 8.150 nan 0.000 0.443 157 V N 0.078 120.101 119.914 0.182 0.000 2.295 157 V HA -0.257 3.863 4.120 0.000 0.000 0.246 157 V C 2.590 178.898 176.094 0.357 0.000 1.049 157 V CA 1.985 64.408 62.300 0.205 0.000 1.024 157 V CB -0.824 31.132 31.823 0.222 0.000 0.648 157 V HN 0.556 nan 8.190 nan 0.000 0.447 158 L N 0.316 121.764 121.223 0.375 0.000 1.994 158 L HA -0.091 4.249 4.340 0.000 0.000 0.208 158 L C 2.723 179.938 176.870 0.575 0.000 1.071 158 L CA 1.926 57.039 54.840 0.456 0.000 0.745 158 L CB -1.296 40.988 42.059 0.375 0.000 0.892 158 L HN 0.469 nan 8.230 nan 0.000 0.431 159 G N -0.874 108.157 108.800 0.386 0.000 2.469 159 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 159 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 159 G C 1.726 176.776 174.900 0.250 0.000 1.150 159 G CA 1.089 46.347 45.100 0.265 0.000 0.763 159 G HN 0.367 nan 8.290 nan 0.000 0.561 160 S N 0.528 116.349 115.700 0.203 0.000 2.356 160 S HA -0.063 4.407 4.470 0.000 0.000 0.223 160 S C 1.983 176.635 174.600 0.087 0.000 1.032 160 S CA 1.020 59.275 58.200 0.092 0.000 1.005 160 S CB -0.416 62.777 63.200 -0.011 0.000 0.867 160 S HN 0.323 nan 8.310 nan 0.000 0.449 161 F N 0.349 120.366 119.950 0.112 0.000 2.120 161 F HA -0.163 4.364 4.527 0.000 0.000 0.300 161 F C 2.236 178.135 175.800 0.166 0.000 1.095 161 F CA 1.577 59.645 58.000 0.113 0.000 1.249 161 F CB -0.589 38.493 39.000 0.138 0.000 0.995 161 F HN 0.229 nan 8.300 nan 0.000 0.480 162 Y N 0.042 120.519 120.300 0.296 0.000 2.184 162 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 162 Y C 2.367 178.267 175.900 0.001 0.000 1.129 162 Y CA 1.241 59.373 58.100 0.053 0.000 1.144 162 Y CB -0.736 37.557 38.460 -0.278 0.000 0.995 162 Y HN -0.027 nan 8.280 nan 0.000 0.513 163 A N 0.039 122.957 122.820 0.163 0.000 1.908 163 A HA -0.257 4.063 4.320 0.000 0.000 0.218 163 A C 2.190 179.755 177.584 -0.033 0.000 1.181 163 A CA 2.116 54.185 52.037 0.052 0.000 0.627 163 A CB -0.834 18.215 19.000 0.082 0.000 0.818 163 A HN 0.662 nan 8.150 nan 0.000 0.445 164 E N -0.624 119.564 120.200 -0.019 0.000 2.021 164 E HA -0.142 4.209 4.350 0.000 0.000 0.189 164 E C 1.840 178.408 176.600 -0.054 0.000 0.980 164 E CA 0.956 57.328 56.400 -0.046 0.000 0.803 164 E CB -0.017 29.638 29.700 -0.075 0.000 0.766 164 E HN 0.334 nan 8.360 nan 0.000 0.449 165 K N 0.100 120.482 120.400 -0.030 0.000 2.155 165 K HA -0.029 4.291 4.320 0.000 0.000 0.203 165 K C 2.059 178.591 176.600 -0.113 0.000 1.052 165 K CA 0.692 56.964 56.287 -0.026 0.000 0.948 165 K CB 0.050 32.593 32.500 0.073 0.000 0.728 165 K HN 0.139 nan 8.250 nan 0.000 0.448 166 V N 0.607 120.361 119.914 -0.267 0.000 2.795 166 V HA 0.035 4.155 4.120 0.000 0.000 0.243 166 V C 1.748 177.660 176.094 -0.303 0.000 1.069 166 V CA 0.836 62.891 62.300 -0.408 0.000 1.089 166 V CB -0.095 31.150 31.823 -0.964 0.000 0.756 166 V HN 0.193 nan 8.190 nan 0.000 0.471 167 R N 0.169 120.509 120.500 -0.268 0.000 2.397 167 R HA 0.246 4.586 4.340 0.000 0.000 0.241 167 R C 0.070 176.323 176.300 -0.078 0.000 0.914 167 R CA -0.023 55.992 56.100 -0.142 0.000 1.071 167 R CB 0.232 30.462 30.300 -0.116 0.000 1.116 167 R HN 0.456 nan 8.270 nan 0.000 0.524 168 N N 0.506 119.161 118.700 -0.075 0.000 2.754 168 N HA -0.129 4.611 4.740 0.000 0.000 0.248 168 N C -0.841 174.648 175.510 -0.034 0.000 1.093 168 N CA 0.704 53.727 53.050 -0.045 0.000 0.699 168 N CB -1.438 37.031 38.487 -0.030 0.000 1.016 168 N HN -0.020 nan 8.380 nan 0.000 0.552 169 V N 1.216 121.108 119.914 -0.036 0.000 2.368 169 V HA 0.103 4.223 4.120 0.000 0.000 0.266 169 V C 0.894 176.971 176.094 -0.027 0.000 1.045 169 V CA -0.286 62.000 62.300 -0.024 0.000 0.899 169 V CB 1.426 33.241 31.823 -0.013 0.000 1.006 169 V HN 0.146 nan 8.190 nan 0.000 0.470 170 Q N 3.815 123.600 119.800 -0.025 0.000 2.337 170 Q HA 0.147 4.487 4.340 0.000 0.000 0.270 170 Q C 0.854 176.836 176.000 -0.030 0.000 1.002 170 Q CA 0.523 56.308 55.803 -0.030 0.000 0.888 170 Q CB -0.067 28.657 28.738 -0.024 0.000 1.222 170 Q HN 0.764 nan 8.270 nan 0.000 0.400 171 N N 1.941 120.616 118.700 -0.041 0.000 2.686 171 N HA -0.142 4.598 4.740 0.000 0.000 0.261 171 N C -2.589 172.906 175.510 -0.024 0.000 1.001 171 N CA 0.077 53.104 53.050 -0.038 0.000 0.764 171 N CB -0.266 38.203 38.487 -0.031 0.000 0.898 171 N HN 0.283 nan 8.380 nan 0.000 0.544 172 P HA 0.045 nan 4.420 nan 0.000 0.271 172 P C -0.345 176.964 177.300 0.014 0.000 1.216 172 P CA 0.293 63.394 63.100 0.002 0.000 0.776 172 P CB 0.496 32.205 31.700 0.015 0.000 0.881 173 R N 1.556 122.064 120.500 0.013 0.000 2.370 173 R HA 0.287 4.627 4.340 0.000 0.000 0.309 173 R C -0.366 175.960 176.300 0.044 0.000 1.059 173 R CA -0.407 55.700 56.100 0.012 0.000 0.981 173 R CB 0.114 30.404 30.300 -0.016 0.000 0.972 173 R HN 0.284 nan 8.270 nan 0.000 0.437 174 V N 3.164 123.127 119.914 0.081 0.000 2.350 174 V HA 0.449 4.569 4.120 0.000 0.000 0.276 174 V C 0.682 176.894 176.094 0.196 0.000 1.028 174 V CA -0.580 61.815 62.300 0.157 0.000 0.860 174 V CB 1.548 33.492 31.823 0.202 0.000 0.990 174 V HN 0.933 nan 8.190 nan 0.000 0.453 175 G N 3.762 112.654 108.800 0.153 0.000 2.432 175 G HA2 0.638 4.598 3.960 0.000 0.000 0.331 175 G HA3 0.638 4.598 3.960 0.000 0.000 0.331 175 G C -1.440 173.609 174.900 0.247 0.000 1.170 175 G CA -0.679 44.497 45.100 0.128 0.000 0.943 175 G HN 0.570 nan 8.290 nan 0.000 0.483 176 L N 2.021 123.437 121.223 0.321 0.000 2.272 176 L HA 0.543 4.883 4.340 0.000 0.000 0.289 176 L C -0.275 176.716 176.870 0.202 0.000 1.032 176 L CA -1.033 53.988 54.840 0.301 0.000 0.810 176 L CB 1.386 43.701 42.059 0.426 0.000 1.205 176 L HN 0.387 nan 8.230 nan 0.000 0.422 177 L N 6.357 127.675 121.223 0.159 0.000 2.477 177 L HA 0.330 4.671 4.340 0.000 0.000 0.272 177 L C -0.268 176.678 176.870 0.126 0.000 1.157 177 L CA 0.928 55.839 54.840 0.119 0.000 0.889 177 L CB -0.478 41.646 42.059 0.107 0.000 1.158 177 L HN 0.842 nan 8.230 nan 0.000 0.473 178 N N 2.063 120.827 118.700 0.105 0.000 3.157 178 N HA 0.362 5.102 4.740 0.000 0.000 0.291 178 N C -0.448 175.101 175.510 0.066 0.000 1.515 178 N CA -0.429 52.681 53.050 0.100 0.000 0.807 178 N CB 1.309 39.872 38.487 0.126 0.000 1.672 178 N HN 0.589 nan 8.380 nan 0.000 0.592 179 N N -0.452 118.279 118.700 0.052 0.000 2.320 179 N HA 0.355 5.095 4.740 0.000 0.000 0.237 179 N C 0.069 175.591 175.510 0.020 0.000 1.129 179 N CA -0.229 52.842 53.050 0.035 0.000 0.854 179 N CB 0.313 38.821 38.487 0.034 0.000 1.083 179 N HN 0.639 nan 8.380 nan 0.000 0.504 180 G N -1.302 107.510 108.800 0.020 0.000 2.320 180 G HA2 0.247 4.207 3.960 0.000 0.000 0.297 180 G HA3 0.247 4.207 3.960 0.000 0.000 0.297 180 G C -0.965 173.938 174.900 0.004 0.000 1.344 180 G CA -0.635 44.468 45.100 0.005 0.000 0.851 180 G HN 0.106 nan 8.290 nan 0.000 0.567 187 S N -0.630 115.091 115.700 0.034 0.000 2.617 187 S HA 0.313 4.783 4.470 0.000 0.000 0.259 187 S C 1.121 175.735 174.600 0.024 0.000 1.301 187 S CA 0.712 58.929 58.200 0.028 0.000 0.984 187 S CB 1.565 64.786 63.200 0.036 0.000 0.954 187 S HN 0.655 nan 8.310 nan 0.000 0.572 188 E N -0.332 119.877 120.200 0.015 0.000 2.118 188 E HA -0.092 4.258 4.350 0.000 0.000 0.195 188 E C 1.685 178.295 176.600 0.017 0.000 0.992 188 E CA 0.955 57.362 56.400 0.011 0.000 0.804 188 E CB -0.390 29.312 29.700 0.003 0.000 0.741 188 E HN 0.614 nan 8.360 nan 0.000 0.458 189 L N 0.305 121.541 121.223 0.022 0.000 1.976 189 L HA -0.179 4.161 4.340 0.000 0.000 0.209 189 L C 2.358 179.257 176.870 0.049 0.000 1.071 189 L CA 2.666 57.523 54.840 0.028 0.000 0.746 189 L CB -1.298 40.783 42.059 0.038 0.000 0.890 189 L HN 0.357 nan 8.230 nan 0.000 0.432 190 T N -3.758 110.839 114.554 0.071 0.000 2.951 190 T HA -0.161 4.189 4.350 0.000 0.000 0.268 190 T C 1.970 176.752 174.700 0.136 0.000 1.073 190 T CA 1.207 63.374 62.100 0.111 0.000 1.134 190 T CB -0.290 68.654 68.868 0.126 0.000 0.884 190 T HN 0.159 nan 8.240 nan 0.000 0.479 191 K N 1.345 121.796 120.400 0.085 0.000 2.009 191 K HA 0.008 4.328 4.320 0.000 0.000 0.210 191 K C 2.450 179.112 176.600 0.103 0.000 1.049 191 K CA 1.522 57.852 56.287 0.072 0.000 0.929 191 K CB -0.143 32.373 32.500 0.027 0.000 0.714 191 K HN 0.352 nan 8.250 nan 0.000 0.440 192 K N -0.596 119.843 120.400 0.064 0.000 2.057 192 K HA -0.033 4.288 4.320 0.000 0.000 0.206 192 K C 2.077 178.701 176.600 0.040 0.000 1.050 192 K CA 1.139 57.452 56.287 0.043 0.000 0.935 192 K CB -0.124 32.379 32.500 0.006 0.000 0.715 192 K HN 0.180 nan 8.250 nan 0.000 0.439 193 A N 0.903 123.746 122.820 0.038 0.000 1.902 193 A HA -0.188 4.132 4.320 0.000 0.000 0.217 193 A C 1.998 179.565 177.584 -0.029 0.000 1.181 193 A CA 1.201 53.231 52.037 -0.011 0.000 0.623 193 A CB -0.770 18.231 19.000 0.002 0.000 0.818 193 A HN 0.359 nan 8.150 nan 0.000 0.443 194 F N 0.731 120.664 119.950 -0.029 0.000 2.065 194 F HA -0.242 4.285 4.527 0.000 0.000 0.298 194 F C 2.310 178.107 175.800 -0.006 0.000 1.112 194 F CA 2.393 60.415 58.000 0.037 0.000 1.212 194 F CB -0.190 38.907 39.000 0.161 0.000 0.975 194 F HN 0.351 nan 8.300 nan 0.000 0.476 195 E N 0.327 120.714 120.200 0.312 0.000 2.058 195 E HA -0.248 4.102 4.350 0.000 0.000 0.194 195 E C 2.173 178.790 176.600 0.027 0.000 0.997 195 E CA 1.833 58.350 56.400 0.195 0.000 0.801 195 E CB -0.340 29.440 29.700 0.134 0.000 0.746 195 E HN 0.460 nan 8.360 nan 0.000 0.450 196 L N 0.347 121.546 121.223 -0.041 0.000 2.093 196 L HA -0.182 4.158 4.340 0.000 0.000 0.208 196 L C 2.357 179.116 176.870 -0.185 0.000 1.085 196 L CA 0.845 55.630 54.840 -0.091 0.000 0.755 196 L CB -0.282 41.723 42.059 -0.090 0.000 0.904 196 L HN 0.141 nan 8.230 nan 0.000 0.435 197 L N -0.533 120.466 121.223 -0.374 0.000 2.056 197 L HA -0.137 4.203 4.340 0.000 0.000 0.207 197 L C 2.780 179.352 176.870 -0.497 0.000 1.078 197 L CA 1.047 55.487 54.840 -0.667 0.000 0.749 197 L CB -0.660 40.513 42.059 -1.477 0.000 0.901 197 L HN 0.227 nan 8.230 nan 0.000 0.433 198 A N -0.215 122.410 122.820 -0.324 0.000 2.067 198 A HA -0.036 4.284 4.320 0.000 0.000 0.219 198 A C 2.365 179.960 177.584 0.017 0.000 1.158 198 A CA 1.431 53.470 52.037 0.004 0.000 0.661 198 A CB -0.472 18.573 19.000 0.075 0.000 0.801 198 A HN 0.389 nan 8.150 nan 0.000 0.452 199 A N -1.003 121.804 122.820 -0.021 0.000 2.123 199 A HA 0.104 4.424 4.320 0.000 0.000 0.214 199 A C 0.763 178.342 177.584 -0.009 0.000 1.152 199 A CA 0.604 52.640 52.037 -0.001 0.000 0.728 199 A CB -0.065 18.935 19.000 -0.000 0.000 0.814 199 A HN 0.331 nan 8.150 nan 0.000 0.464 200 D N 0.319 120.700 120.400 -0.031 0.000 2.380 200 D HA 0.328 4.969 4.640 0.000 0.000 0.230 200 D C 0.448 176.747 176.300 -0.001 0.000 1.154 200 D CA -0.196 53.792 54.000 -0.019 0.000 0.859 200 D CB 1.029 41.806 40.800 -0.038 0.000 1.045 200 D HN 0.306 nan 8.370 nan 0.000 0.495 201 E N 0.652 120.857 120.200 0.007 0.000 2.347 201 E HA -0.103 4.247 4.350 0.000 0.000 0.196 201 E C 1.735 178.339 176.600 0.008 0.000 1.008 201 E CA 0.830 57.237 56.400 0.012 0.000 0.852 201 E CB -0.266 29.441 29.700 0.010 0.000 0.783 201 E HN 0.489 nan 8.360 nan 0.000 0.505 202 T N -1.417 113.141 114.554 0.007 0.000 3.148 202 T HA 0.140 4.490 4.350 0.000 0.000 0.253 202 T C 0.605 175.297 174.700 -0.014 0.000 1.134 202 T CA -0.007 62.092 62.100 -0.001 0.000 1.051 202 T CB -0.336 68.543 68.868 0.018 0.000 0.959 202 T HN 0.016 nan 8.240 nan 0.000 0.525 203 I N 2.085 122.655 120.570 0.000 0.000 2.378 203 I HA 0.291 4.462 4.170 0.000 0.000 0.291 203 I C 0.287 176.430 176.117 0.044 0.000 0.992 203 I CA -0.845 60.462 61.300 0.010 0.000 1.154 203 I CB 1.641 39.641 38.000 -0.000 0.000 1.315 203 I HN 0.147 nan 8.210 nan 0.000 0.448 204 N N 6.560 125.285 118.700 0.040 0.000 2.819 204 N HA 0.052 4.792 4.740 0.000 0.000 0.284 204 N C -0.848 174.725 175.510 0.106 0.000 1.196 204 N CA -0.334 52.746 53.050 0.049 0.000 1.114 204 N CB 0.272 38.767 38.487 0.013 0.000 1.437 204 N HN 0.345 nan 8.380 nan 0.000 0.518 205 F N 3.429 123.339 119.950 -0.067 0.000 2.420 205 F HA 0.205 4.732 4.527 0.000 0.000 0.352 205 F C 0.467 176.209 175.800 -0.096 0.000 1.108 205 F CA -0.511 57.430 58.000 -0.098 0.000 1.162 205 F CB 1.387 40.293 39.000 -0.157 0.000 1.118 205 F HN 0.031 nan 8.300 nan 0.000 0.510 206 V N 5.821 125.410 119.914 -0.541 0.000 3.528 206 V HA 0.362 4.482 4.120 0.000 0.000 0.294 206 V C 0.872 176.574 176.094 -0.653 0.000 1.404 206 V CA 0.856 62.890 62.300 -0.444 0.000 1.065 206 V CB -0.387 31.313 31.823 -0.205 0.000 0.904 206 V HN 1.252 nan 8.190 nan 0.000 0.435 207 G N 1.159 109.072 108.800 -1.479 0.000 2.545 207 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 207 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 207 G C -0.430 174.266 174.900 -0.341 0.000 1.314 207 G CA -0.375 44.149 45.100 -0.960 0.000 0.906 207 G HN 0.306 nan 8.290 nan 0.000 0.563 208 N N 0.353 119.105 118.700 0.086 0.000 2.530 208 N HA 0.473 5.213 4.740 0.000 0.000 0.273 208 N C 0.530 176.064 175.510 0.039 0.000 1.173 208 N CA 0.525 53.666 53.050 0.151 0.000 0.967 208 N CB 1.485 40.084 38.487 0.186 0.000 1.109 208 N HN 1.378 nan 8.380 nan 0.000 0.453 209 V N -1.027 118.915 119.914 0.045 0.000 2.715 209 V HA 0.574 4.694 4.120 0.000 0.000 0.310 209 V C 0.005 176.103 176.094 0.007 0.000 1.054 209 V CA -0.962 61.337 62.300 -0.003 0.000 0.928 209 V CB 1.908 33.708 31.823 -0.039 0.000 1.007 209 V HN 0.468 nan 8.190 nan 0.000 0.437 210 E N 2.080 122.269 120.200 -0.018 0.000 2.197 210 E HA 0.699 5.049 4.350 0.000 0.000 0.281 210 E C 0.971 177.559 176.600 -0.021 0.000 0.995 210 E CA 0.190 56.584 56.400 -0.010 0.000 0.808 210 E CB 1.832 31.521 29.700 -0.018 0.000 1.093 210 E HN 0.975 nan 8.360 nan 0.000 0.394 211 A N 4.738 127.557 122.820 -0.002 0.000 2.024 211 A HA -0.212 4.108 4.320 0.000 0.000 0.220 211 A C 1.956 179.533 177.584 -0.012 0.000 1.164 211 A CA 1.593 53.630 52.037 -0.001 0.000 0.643 211 A CB -0.291 18.720 19.000 0.017 0.000 0.806 211 A HN 0.708 nan 8.150 nan 0.000 0.451 212 R N -0.266 120.226 120.500 -0.015 0.000 2.189 212 R HA -0.087 4.253 4.340 0.000 0.000 0.223 212 R C 0.888 177.169 176.300 -0.032 0.000 1.092 212 R CA 1.513 57.603 56.100 -0.016 0.000 0.989 212 R CB -0.061 30.231 30.300 -0.013 0.000 0.876 212 R HN 0.666 nan 8.270 nan 0.000 0.457 213 E N -0.340 119.829 120.200 -0.053 0.000 2.538 213 E HA 0.049 4.399 4.350 0.000 0.000 0.207 213 E C 1.355 177.870 176.600 -0.141 0.000 1.002 213 E CA -0.247 56.105 56.400 -0.080 0.000 0.952 213 E CB 0.491 30.144 29.700 -0.078 0.000 1.031 213 E HN 0.282 nan 8.360 nan 0.000 0.476 214 L N 0.526 121.661 121.223 -0.147 0.000 2.083 214 L HA -0.149 4.191 4.340 0.000 0.000 0.209 214 L C 1.970 178.627 176.870 -0.355 0.000 1.083 214 L CA 1.198 55.863 54.840 -0.291 0.000 0.752 214 L CB -0.172 41.818 42.059 -0.116 0.000 0.899 214 L HN 0.269 nan 8.230 nan 0.000 0.433 215 L N -0.329 120.831 121.223 -0.105 0.000 2.610 215 L HA -0.028 4.312 4.340 0.000 0.000 0.232 215 L C 0.829 177.673 176.870 -0.044 0.000 1.149 215 L CA 0.200 55.038 54.840 -0.003 0.000 0.872 215 L CB -0.321 41.764 42.059 0.043 0.000 0.992 215 L HN 0.320 nan 8.230 nan 0.000 0.447 216 N N 0.559 119.191 118.700 -0.113 0.000 2.328 216 N HA 0.143 4.883 4.740 0.000 0.000 0.247 216 N C 0.962 176.403 175.510 -0.114 0.000 1.165 216 N CA 0.631 53.630 53.050 -0.086 0.000 0.873 216 N CB 1.203 39.648 38.487 -0.069 0.000 1.125 216 N HN 0.257 nan 8.380 nan 0.000 0.513 217 G N 1.236 109.934 108.800 -0.170 0.000 2.246 217 G HA2 -0.300 3.660 3.960 0.000 0.000 0.273 217 G HA3 -0.300 3.660 3.960 0.000 0.000 0.273 217 G C 0.975 175.779 174.900 -0.160 0.000 1.055 217 G CA 0.571 45.583 45.100 -0.148 0.000 0.851 217 G HN 0.332 nan 8.290 nan 0.000 0.500 218 V N -4.080 115.697 119.914 -0.228 0.000 3.041 218 V HA 0.617 4.737 4.120 0.000 0.000 0.260 218 V C 1.194 177.198 176.094 -0.149 0.000 1.105 218 V CA 1.712 63.909 62.300 -0.171 0.000 1.125 218 V CB -0.269 31.456 31.823 -0.164 0.000 0.730 218 V HN 2.133 nan 8.190 nan 0.000 0.479 219 A N -0.671 122.044 122.820 -0.174 0.000 2.610 219 A HA 0.585 4.905 4.320 0.000 0.000 0.291 219 A C -0.064 177.507 177.584 -0.022 0.000 1.086 219 A CA 0.088 52.075 52.037 -0.084 0.000 0.677 219 A CB 0.866 19.832 19.000 -0.057 0.000 1.278 219 A HN 0.062 nan 8.150 nan 0.000 0.414 220 D N -0.501 119.922 120.400 0.038 0.000 2.305 220 D HA 0.185 4.825 4.640 0.000 0.000 0.206 220 D C -0.010 176.383 176.300 0.155 0.000 0.974 220 D CA 1.353 55.408 54.000 0.091 0.000 0.871 220 D CB 0.683 41.515 40.800 0.052 0.000 0.947 220 D HN 0.211 nan 8.370 nan 0.000 0.516 221 V N 1.447 121.450 119.914 0.147 0.000 2.612 221 V HA 0.253 4.373 4.120 0.000 0.000 0.301 221 V C -0.384 175.817 176.094 0.178 0.000 1.059 221 V CA -0.797 61.602 62.300 0.165 0.000 0.886 221 V CB 2.836 34.739 31.823 0.133 0.000 1.007 221 V HN -0.284 nan 8.190 nan 0.000 0.426 222 V N 5.451 125.500 119.914 0.226 0.000 2.448 222 V HA 0.557 4.677 4.120 0.000 0.000 0.295 222 V C -0.238 175.953 176.094 0.161 0.000 1.025 222 V CA -0.591 61.827 62.300 0.195 0.000 0.859 222 V CB 2.067 34.029 31.823 0.233 0.000 0.988 222 V HN 0.603 nan 8.190 nan 0.000 0.431 223 V N 4.243 124.259 119.914 0.169 0.000 2.513 223 V HA 0.805 4.925 4.120 0.000 0.000 0.299 223 V C 0.115 176.319 176.094 0.183 0.000 1.035 223 V CA 0.024 62.435 62.300 0.185 0.000 0.889 223 V CB 2.027 33.978 31.823 0.214 0.000 0.988 223 V HN 1.012 nan 8.190 nan 0.000 0.440 224 T N 2.349 117.019 114.554 0.194 0.000 2.739 224 T HA 0.289 4.639 4.350 0.000 0.000 0.303 224 T C -1.744 173.101 174.700 0.242 0.000 1.389 224 T CA -0.704 61.507 62.100 0.184 0.000 1.001 224 T CB 1.737 70.680 68.868 0.125 0.000 1.436 224 T HN 0.899 nan 8.240 nan 0.000 0.500 225 D N 0.569 121.103 120.400 0.225 0.000 2.339 225 D HA 0.222 4.862 4.640 0.000 0.000 0.245 225 D C 1.427 177.840 176.300 0.189 0.000 1.115 225 D CA 0.064 54.215 54.000 0.252 0.000 0.917 225 D CB 1.250 42.180 40.800 0.216 0.000 1.192 225 D HN 0.722 nan 8.370 nan 0.000 0.428 226 G N 1.122 110.033 108.800 0.185 0.000 2.450 226 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 226 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 226 G C 1.095 176.068 174.900 0.121 0.000 1.130 226 G CA 0.271 45.438 45.100 0.111 0.000 0.760 226 G HN 0.555 nan 8.290 nan 0.000 0.557 227 F N 1.756 121.735 119.950 0.049 0.000 2.128 227 F HA -0.017 4.510 4.527 0.000 0.000 0.295 227 F C 2.935 178.756 175.800 0.036 0.000 1.100 227 F CA 1.994 60.017 58.000 0.039 0.000 1.260 227 F CB -0.307 38.718 39.000 0.042 0.000 1.009 227 F HN 0.099 nan 8.300 nan 0.000 0.476 228 T N -0.315 114.383 114.554 0.239 0.000 2.746 228 T HA -0.112 4.238 4.350 0.000 0.000 0.267 228 T C 2.164 176.877 174.700 0.022 0.000 1.039 228 T CA 1.332 63.510 62.100 0.130 0.000 1.142 228 T CB -1.208 67.755 68.868 0.159 0.000 0.866 228 T HN 0.452 nan 8.240 nan 0.000 0.444 229 G N 1.553 110.369 108.800 0.026 0.000 2.446 229 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 229 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 229 G C 1.507 176.368 174.900 -0.066 0.000 1.168 229 G CA 1.346 46.436 45.100 -0.016 0.000 0.771 229 G HN 0.564 nan 8.290 nan 0.000 0.551 230 N N 0.989 119.627 118.700 -0.104 0.000 2.069 230 N HA -0.016 4.724 4.740 0.000 0.000 0.191 230 N C 2.367 177.779 175.510 -0.163 0.000 1.031 230 N CA 1.971 54.935 53.050 -0.144 0.000 0.852 230 N CB -0.390 37.979 38.487 -0.196 0.000 1.018 230 N HN 0.254 nan 8.380 nan 0.000 0.423 231 A N -0.088 122.598 122.820 -0.223 0.000 1.898 231 A HA -0.034 4.286 4.320 0.000 0.000 0.216 231 A C 2.419 179.954 177.584 -0.082 0.000 1.181 231 A CA 1.483 53.409 52.037 -0.184 0.000 0.620 231 A CB -0.857 18.013 19.000 -0.216 0.000 0.819 231 A HN 0.204 nan 8.150 nan 0.000 0.442 232 V N -0.199 119.685 119.914 -0.050 0.000 2.261 232 V HA -0.239 3.881 4.120 0.000 0.000 0.246 232 V C 2.487 178.568 176.094 -0.022 0.000 1.047 232 V CA 2.003 64.294 62.300 -0.016 0.000 1.015 232 V CB -0.858 30.970 31.823 0.009 0.000 0.642 232 V HN 0.596 nan 8.190 nan 0.000 0.446 233 L N 1.330 122.528 121.223 -0.042 0.000 1.990 233 L HA -0.240 4.100 4.340 0.000 0.000 0.213 233 L C 2.618 179.475 176.870 -0.022 0.000 1.072 233 L CA 2.627 57.437 54.840 -0.049 0.000 0.755 233 L CB -0.874 41.140 42.059 -0.075 0.000 0.889 233 L HN 0.529 nan 8.230 nan 0.000 0.432 234 K N -1.913 118.468 120.400 -0.031 0.000 2.217 234 K HA -0.049 4.271 4.320 0.000 0.000 0.202 234 K C 1.893 178.487 176.600 -0.010 0.000 1.051 234 K CA 1.404 57.680 56.287 -0.017 0.000 0.952 234 K CB -0.406 32.075 32.500 -0.033 0.000 0.736 234 K HN 0.267 nan 8.250 nan 0.000 0.453 235 S N 1.633 117.324 115.700 -0.015 0.000 2.356 235 S HA -0.040 4.430 4.470 0.000 0.000 0.223 235 S C 1.948 176.552 174.600 0.007 0.000 1.032 235 S CA 1.190 59.388 58.200 -0.004 0.000 1.005 235 S CB -0.272 62.925 63.200 -0.004 0.000 0.867 235 S HN 0.259 nan 8.310 nan 0.000 0.449 236 I N 1.579 122.155 120.570 0.010 0.000 2.127 236 I HA -0.231 3.939 4.170 0.000 0.000 0.241 236 I C 2.519 178.654 176.117 0.031 0.000 1.075 236 I CA 1.415 62.728 61.300 0.022 0.000 1.334 236 I CB -0.438 37.576 38.000 0.023 0.000 1.040 236 I HN 0.346 nan 8.210 nan 0.000 0.405 237 E N 0.653 120.875 120.200 0.036 0.000 2.077 237 E HA -0.165 4.185 4.350 0.000 0.000 0.193 237 E C 2.302 178.916 176.600 0.023 0.000 0.989 237 E CA 1.228 57.655 56.400 0.044 0.000 0.800 237 E CB -0.373 29.359 29.700 0.054 0.000 0.746 237 E HN 0.607 nan 8.360 nan 0.000 0.452 238 G N 0.713 109.522 108.800 0.015 0.000 2.422 238 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 238 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 238 G C 1.630 176.536 174.900 0.010 0.000 1.146 238 G CA 1.321 46.427 45.100 0.010 0.000 0.769 238 G HN 0.184 nan 8.290 nan 0.000 0.547 239 T N 1.665 116.227 114.554 0.012 0.000 2.737 239 T HA 0.247 4.597 4.350 0.000 0.000 0.265 239 T C 1.909 176.617 174.700 0.013 0.000 1.038 239 T CA 0.719 62.826 62.100 0.012 0.000 1.144 239 T CB -0.342 68.533 68.868 0.013 0.000 0.866 239 T HN 0.491 nan 8.240 nan 0.000 0.434 246 L N 2.368 123.596 121.223 0.008 0.000 2.042 246 L HA -0.076 4.264 4.340 0.000 0.000 0.210 246 L C 2.122 178.997 176.870 0.008 0.000 1.076 246 L CA 1.479 56.323 54.840 0.007 0.000 0.749 246 L CB -0.607 41.456 42.059 0.007 0.000 0.893 246 L HN 0.315 nan 8.230 nan 0.000 0.432 247 L N -0.395 120.834 121.223 0.009 0.000 2.017 247 L HA -0.219 4.121 4.340 0.000 0.000 0.208 247 L C 2.669 179.546 176.870 0.011 0.000 1.073 247 L CA 1.403 56.249 54.840 0.011 0.000 0.745 247 L CB -0.472 41.595 42.059 0.014 0.000 0.894 247 L HN 0.219 nan 8.230 nan 0.000 0.432 248 K N -0.488 119.919 120.400 0.011 0.000 2.044 248 K HA -0.172 4.148 4.320 0.000 0.000 0.210 248 K C 2.063 178.669 176.600 0.009 0.000 1.049 248 K CA 2.007 58.301 56.287 0.011 0.000 0.927 248 K CB -0.319 32.187 32.500 0.010 0.000 0.713 248 K HN 0.240 nan 8.250 nan 0.000 0.443 249 T N 0.655 115.214 114.554 0.008 0.000 2.788 249 T HA -0.130 4.220 4.350 0.000 0.000 0.268 249 T C 1.893 176.597 174.700 0.006 0.000 1.044 249 T CA 1.336 63.440 62.100 0.007 0.000 1.139 249 T CB -0.197 68.675 68.868 0.006 0.000 0.867 249 T HN 0.349 nan 8.240 nan 0.000 0.454 250 A N 0.785 123.610 122.820 0.007 0.000 1.929 250 A HA 0.071 4.391 4.320 0.000 0.000 0.216 250 A C 2.230 179.818 177.584 0.007 0.000 1.176 250 A CA 0.920 52.961 52.037 0.007 0.000 0.628 250 A CB -0.623 18.382 19.000 0.007 0.000 0.816 250 A HN 0.506 nan 8.150 nan 0.000 0.444 251 I N -0.294 120.280 120.570 0.008 0.000 2.252 251 I HA -0.213 3.957 4.170 0.000 0.000 0.245 251 I C 1.916 178.036 176.117 0.006 0.000 1.102 251 I CA 1.041 62.346 61.300 0.007 0.000 1.385 251 I CB -0.169 37.837 38.000 0.010 0.000 1.064 251 I HN 0.241 nan 8.210 nan 0.000 0.414 252 L N -0.210 121.017 121.223 0.006 0.000 2.610 252 L HA -0.007 4.333 4.340 0.000 0.000 0.232 252 L C 1.294 178.166 176.870 0.004 0.000 1.149 252 L CA -0.034 54.809 54.840 0.005 0.000 0.872 252 L CB -0.455 41.607 42.059 0.005 0.000 0.992 252 L HN 0.128 nan 8.230 nan 0.000 0.447 262 A N 0.464 123.285 122.820 0.002 0.000 2.121 262 A HA 0.371 4.691 4.320 0.000 0.000 0.218 262 A C 2.180 179.765 177.584 0.003 0.000 1.154 262 A CA 1.550 53.589 52.037 0.003 0.000 0.679 262 A CB -0.190 18.811 19.000 0.001 0.000 0.795 262 A HN 0.522 nan 8.150 nan 0.000 0.458 263 L N -0.847 120.377 121.223 0.000 0.000 2.109 263 L HA 0.017 4.357 4.340 0.000 0.000 0.207 263 L C 2.088 178.961 176.870 0.004 0.000 1.086 263 L CA 1.359 56.198 54.840 -0.002 0.000 0.760 263 L CB -0.639 41.416 42.059 -0.006 0.000 0.910 263 L HN 0.331 nan 8.230 nan 0.000 0.437 264 L N -1.651 119.576 121.223 0.007 0.000 2.131 264 L HA -0.193 4.147 4.340 0.000 0.000 0.210 264 L C 2.251 179.131 176.870 0.017 0.000 1.092 264 L CA 0.881 55.728 54.840 0.012 0.000 0.759 264 L CB -0.826 41.239 42.059 0.010 0.000 0.903 264 L HN 0.201 nan 8.230 nan 0.000 0.435 265 L N -0.672 120.560 121.223 0.015 0.000 2.109 265 L HA -0.111 4.229 4.340 0.000 0.000 0.207 265 L C 2.390 179.275 176.870 0.024 0.000 1.086 265 L CA 1.645 56.495 54.840 0.017 0.000 0.760 265 L CB -0.559 41.507 42.059 0.012 0.000 0.910 265 L HN 0.165 nan 8.230 nan 0.000 0.437 266 K N -0.790 119.622 120.400 0.021 0.000 2.097 266 K HA -0.100 4.220 4.320 0.000 0.000 0.205 266 K C 1.757 178.389 176.600 0.053 0.000 1.050 266 K CA 1.170 57.473 56.287 0.028 0.000 0.938 266 K CB -0.140 32.365 32.500 0.008 0.000 0.718 266 K HN 0.311 nan 8.250 nan 0.000 0.442 267 N N 1.185 119.912 118.700 0.045 0.000 2.166 267 N HA -0.125 4.615 4.740 0.000 0.000 0.186 267 N C 1.648 177.217 175.510 0.099 0.000 1.019 267 N CA 1.265 54.362 53.050 0.077 0.000 0.856 267 N CB -0.323 38.192 38.487 0.046 0.000 0.993 267 N HN 0.170 nan 8.380 nan 0.000 0.426 268 A N 0.791 123.646 122.820 0.059 0.000 1.898 268 A HA -0.062 4.259 4.320 0.000 0.000 0.216 268 A C 2.208 179.818 177.584 0.042 0.000 1.181 268 A CA 0.957 53.020 52.037 0.043 0.000 0.620 268 A CB -0.742 18.274 19.000 0.027 0.000 0.819 268 A HN 0.242 nan 8.150 nan 0.000 0.442 269 L N -0.686 120.568 121.223 0.051 0.000 2.046 269 L HA -0.161 4.179 4.340 0.000 0.000 0.208 269 L C 2.385 179.289 176.870 0.057 0.000 1.077 269 L CA 2.904 57.771 54.840 0.045 0.000 0.747 269 L CB -0.831 41.254 42.059 0.044 0.000 0.896 269 L HN 0.652 nan 8.230 nan 0.000 0.432 270 H N -0.537 118.532 119.070 -0.001 0.000 2.321 270 H HA 0.069 4.625 4.556 0.000 0.000 0.300 270 H C 1.289 176.615 175.328 -0.003 0.000 1.087 270 H CA 1.034 57.080 56.048 -0.003 0.000 1.319 270 H CB -0.748 29.012 29.762 -0.002 0.000 1.379 270 H HN 0.396 nan 8.280 nan 0.000 0.501 274 D N 1.541 121.826 120.400 -0.190 0.000 2.149 274 D HA -0.060 4.580 4.640 0.000 0.000 0.201 274 D C 0.420 176.659 176.300 -0.102 0.000 0.972 274 D CA 1.066 54.955 54.000 -0.185 0.000 0.835 274 D CB 0.423 41.056 40.800 -0.278 0.000 0.966 274 D HN 0.126 nan 8.370 nan 0.000 0.476 278 Y N -0.202 120.032 120.300 -0.111 0.000 2.561 278 Y HA 0.098 4.648 4.550 0.000 0.000 0.291 278 Y C 1.863 177.707 175.900 -0.094 0.000 1.141 278 Y CA 0.787 58.856 58.100 -0.052 0.000 1.303 278 Y CB -0.369 38.077 38.460 -0.023 0.000 1.015 278 Y HN 0.127 nan 8.280 nan 0.000 0.547 279 S N -0.078 115.381 115.700 -0.403 0.000 2.555 279 S HA -0.088 4.382 4.470 0.000 0.000 0.230 279 S C 1.517 176.002 174.600 -0.192 0.000 0.978 279 S CA 0.436 58.507 58.200 -0.215 0.000 0.934 279 S CB -0.351 62.712 63.200 -0.228 0.000 0.766 279 S HN 0.557 nan 8.310 nan 0.000 0.533 280 K N 0.658 120.782 120.400 -0.459 0.000 2.152 280 K HA -0.102 4.218 4.320 0.000 0.000 0.206 280 K C 1.318 177.421 176.600 -0.829 0.000 1.048 280 K CA 1.659 57.327 56.287 -1.032 0.000 0.933 280 K CB -0.276 31.645 32.500 -0.966 0.000 0.721 280 K HN 0.659 nan 8.250 nan 0.000 0.447 281 H N -0.895 118.054 119.070 -0.202 0.000 2.547 281 H HA 0.165 4.721 4.556 0.000 0.000 0.266 281 H C 0.666 176.005 175.328 0.017 0.000 0.988 281 H CA 0.053 56.059 56.048 -0.070 0.000 1.147 281 H CB 0.545 30.295 29.762 -0.020 0.000 1.365 281 H HN 0.340 nan 8.280 nan 0.000 0.589 282 G N -0.923 107.934 108.800 0.094 0.000 2.434 282 G HA2 0.084 4.044 3.960 0.000 0.000 0.671 282 G HA3 0.084 4.044 3.960 0.000 0.000 0.671 282 G C 0.105 175.067 174.900 0.103 0.000 1.280 282 G CA -0.717 44.456 45.100 0.122 0.000 0.975 282 G HN 0.493 nan 8.290 nan 0.000 0.510 283 G N -0.863 107.984 108.800 0.079 0.000 2.568 283 G HA2 0.806 4.767 3.960 0.000 0.000 0.293 283 G HA3 0.806 4.767 3.960 0.000 0.000 0.293 283 G C 0.508 175.435 174.900 0.046 0.000 1.347 283 G CA 0.551 45.698 45.100 0.078 0.000 1.039 283 G HN 2.084 nan 8.290 nan 0.000 0.523 284 A N -0.452 122.394 122.820 0.042 0.000 2.396 284 A HA 0.490 4.810 4.320 0.000 0.000 0.279 284 A C 0.221 177.781 177.584 -0.040 0.000 1.165 284 A CA -0.282 51.745 52.037 -0.017 0.000 0.824 284 A CB -0.046 18.956 19.000 0.004 0.000 1.100 284 A HN 0.725 nan 8.150 nan 0.000 0.516 285 V N 4.065 123.902 119.914 -0.128 0.000 2.508 285 V HA 0.065 4.185 4.120 0.000 0.000 0.281 285 V C 0.165 176.241 176.094 -0.029 0.000 1.041 285 V CA -0.200 62.037 62.300 -0.105 0.000 1.016 285 V CB 0.604 32.236 31.823 -0.319 0.000 0.984 285 V HN 0.663 nan 8.190 nan 0.000 0.478 286 L N 6.639 127.885 121.223 0.039 0.000 2.404 286 L HA 0.314 4.654 4.340 0.000 0.000 0.277 286 L C -0.306 176.645 176.870 0.135 0.000 1.184 286 L CA 0.677 55.547 54.840 0.050 0.000 1.013 286 L CB -0.658 41.415 42.059 0.024 0.000 1.318 286 L HN 0.492 nan 8.230 nan 0.000 0.435 287 F N 1.680 121.581 119.950 -0.082 0.000 2.420 287 F HA 0.671 5.198 4.527 0.000 0.000 0.342 287 F C 1.119 176.901 175.800 -0.031 0.000 1.113 287 F CA -0.423 57.542 58.000 -0.059 0.000 1.059 287 F CB 1.729 40.671 39.000 -0.097 0.000 1.128 287 F HN 0.486 nan 8.300 nan 0.000 0.475 288 G N 4.356 112.901 108.800 -0.426 0.000 2.184 288 G HA2 -0.161 3.799 3.960 0.000 0.000 0.206 288 G HA3 -0.161 3.799 3.960 0.000 0.000 0.206 288 G C -0.423 174.343 174.900 -0.223 0.000 0.995 288 G CA -0.143 44.761 45.100 -0.326 0.000 0.651 288 G HN 0.631 nan 8.290 nan 0.000 0.511 289 L N -0.216 120.912 121.223 -0.157 0.000 2.387 289 L HA 0.499 4.839 4.340 0.000 0.000 0.266 289 L C 1.705 178.521 176.870 -0.090 0.000 1.059 289 L CA -0.841 53.937 54.840 -0.104 0.000 0.801 289 L CB 0.885 42.911 42.059 -0.054 0.000 1.223 289 L HN -0.037 nan 8.230 nan 0.000 0.456 290 K N 0.528 120.888 120.400 -0.067 0.000 2.504 290 K HA 0.155 4.475 4.320 0.000 0.000 0.195 290 K C 0.073 176.660 176.600 -0.022 0.000 1.036 290 K CA 0.307 56.565 56.287 -0.048 0.000 0.984 290 K CB 0.199 32.674 32.500 -0.041 0.000 0.788 290 K HN 0.648 nan 8.250 nan 0.000 0.488 291 A N 0.916 123.733 122.820 -0.005 0.000 2.609 291 A HA 0.482 4.802 4.320 0.000 0.000 0.291 291 A C -2.881 174.740 177.584 0.062 0.000 1.096 291 A CA -1.585 50.466 52.037 0.023 0.000 0.684 291 A CB 0.996 20.005 19.000 0.015 0.000 1.282 291 A HN -0.189 nan 8.150 nan 0.000 0.412 292 P HA 0.289 nan 4.420 nan 0.000 0.266 292 P C -0.705 176.661 177.300 0.109 0.000 1.215 292 P CA 0.268 63.447 63.100 0.131 0.000 0.763 292 P CB 0.788 32.564 31.700 0.127 0.000 0.806 293 V N 5.685 125.667 119.914 0.113 0.000 2.577 293 V HA 0.576 4.696 4.120 0.000 0.000 0.303 293 V C -1.288 174.868 176.094 0.104 0.000 1.042 293 V CA -0.724 61.634 62.300 0.097 0.000 0.872 293 V CB 1.325 33.180 31.823 0.053 0.000 0.998 293 V HN 0.215 nan 8.190 nan 0.000 0.423 294 I N 5.619 126.272 120.570 0.138 0.000 2.465 294 I HA 0.546 4.717 4.170 0.000 0.000 0.291 294 I C -0.364 175.840 176.117 0.144 0.000 1.014 294 I CA -0.787 60.591 61.300 0.130 0.000 1.093 294 I CB 1.864 39.950 38.000 0.145 0.000 1.267 294 I HN 0.775 nan 8.210 nan 0.000 0.431 295 K N 4.699 125.157 120.400 0.097 0.000 2.266 295 K HA 0.368 4.688 4.320 0.000 0.000 0.274 295 K C -0.540 176.122 176.600 0.103 0.000 1.090 295 K CA -0.113 56.232 56.287 0.096 0.000 0.925 295 K CB 0.462 32.999 32.500 0.062 0.000 1.225 295 K HN 0.606 nan 8.250 nan 0.000 0.458 296 T N 4.949 119.577 114.554 0.123 0.000 2.907 296 T HA 0.048 4.398 4.350 0.000 0.000 0.298 296 T C -0.119 174.621 174.700 0.067 0.000 1.017 296 T CA -0.428 61.726 62.100 0.090 0.000 1.118 296 T CB 0.027 68.938 68.868 0.072 0.000 0.948 296 T HN 0.700 nan 8.240 nan 0.000 0.531 297 H N 1.078 120.151 119.070 0.005 0.000 2.897 297 H HA 0.116 4.672 4.556 0.000 0.000 0.347 297 H C 1.381 176.709 175.328 -0.000 0.000 1.068 297 H CA -0.118 55.925 56.048 -0.008 0.000 1.426 297 H CB 0.359 30.090 29.762 -0.051 0.000 1.410 297 H HN 0.736 nan 8.280 nan 0.000 0.597 298 G N 1.724 110.504 108.800 -0.033 0.000 2.470 298 G HA2 -0.128 3.832 3.960 0.000 0.000 0.220 298 G HA3 -0.128 3.832 3.960 0.000 0.000 0.220 298 G C 1.244 176.065 174.900 -0.131 0.000 1.121 298 G CA 0.468 45.525 45.100 -0.072 0.000 0.766 298 G HN 0.830 nan 8.290 nan 0.000 0.553 299 A N -0.069 122.665 122.820 -0.143 0.000 2.415 299 A HA 0.465 4.785 4.320 0.000 0.000 0.248 299 A C 1.103 178.527 177.584 -0.267 0.000 1.299 299 A CA 0.245 52.224 52.037 -0.098 0.000 0.899 299 A CB -0.368 18.677 19.000 0.076 0.000 0.997 299 A HN 0.199 nan 8.150 nan 0.000 0.506 300 T N 0.215 114.381 114.554 -0.647 0.000 2.934 300 T HA 0.382 4.733 4.350 0.000 0.000 0.306 300 T C 1.000 175.583 174.700 -0.196 0.000 1.042 300 T CA 0.726 62.508 62.100 -0.531 0.000 1.145 300 T CB 0.388 68.981 68.868 -0.459 0.000 0.982 300 T HN 0.486 nan 8.240 nan 0.000 0.544 301 G N 4.665 113.403 108.800 -0.103 0.000 2.695 301 G HA2 0.443 4.403 3.960 0.000 0.000 0.213 301 G HA3 0.443 4.403 3.960 0.000 0.000 0.213 301 G C -1.688 173.157 174.900 -0.092 0.000 1.406 301 G CA -0.787 44.264 45.100 -0.082 0.000 1.049 301 G HN 0.511 nan 8.290 nan 0.000 0.573 302 P HA 0.041 nan 4.420 nan 0.000 0.218 302 P C 1.012 178.215 177.300 -0.161 0.000 1.152 302 P CA 0.879 63.908 63.100 -0.118 0.000 0.826 302 P CB 0.224 31.857 31.700 -0.112 0.000 0.790 303 D N 0.155 120.460 120.400 -0.157 0.000 2.104 303 D HA -0.142 4.498 4.640 0.000 0.000 0.194 303 D C 2.000 178.136 176.300 -0.274 0.000 0.994 303 D CA 1.777 55.608 54.000 -0.282 0.000 0.830 303 D CB -0.744 39.987 40.800 -0.115 0.000 0.959 303 D HN 0.090 nan 8.370 nan 0.000 0.452 304 A N 0.816 123.627 122.820 -0.015 0.000 1.969 304 A HA -0.078 4.242 4.320 0.000 0.000 0.218 304 A C 2.568 180.131 177.584 -0.035 0.000 1.169 304 A CA 0.806 52.910 52.037 0.112 0.000 0.635 304 A CB -0.614 18.513 19.000 0.211 0.000 0.810 304 A HN 0.121 nan 8.150 nan 0.000 0.445 305 V N 0.298 120.136 119.914 -0.127 0.000 2.287 305 V HA -0.296 3.825 4.120 0.000 0.000 0.248 305 V C 2.669 178.606 176.094 -0.263 0.000 1.053 305 V CA 2.393 64.561 62.300 -0.221 0.000 1.027 305 V CB -0.798 30.959 31.823 -0.110 0.000 0.646 305 V HN 0.695 nan 8.190 nan 0.000 0.447 306 R N -1.044 119.310 120.500 -0.243 0.000 2.091 306 R HA -0.201 4.139 4.340 0.000 0.000 0.238 306 R C 2.344 178.546 176.300 -0.163 0.000 1.136 306 R CA 2.033 57.987 56.100 -0.242 0.000 0.959 306 R CB -0.348 29.731 30.300 -0.368 0.000 0.856 306 R HN 0.541 nan 8.270 nan 0.000 0.437 307 Y N 0.225 120.498 120.300 -0.045 0.000 2.293 307 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 307 Y C 2.531 178.416 175.900 -0.025 0.000 1.137 307 Y CA 1.349 59.438 58.100 -0.019 0.000 1.202 307 Y CB -0.707 37.730 38.460 -0.039 0.000 0.990 307 Y HN 0.059 nan 8.280 nan 0.000 0.537 308 T N 0.338 114.905 114.554 0.021 0.000 2.777 308 T HA -0.135 4.215 4.350 0.000 0.000 0.266 308 T C 1.994 176.637 174.700 -0.095 0.000 1.040 308 T CA 1.495 63.535 62.100 -0.100 0.000 1.141 308 T CB -0.427 68.236 68.868 -0.341 0.000 0.868 308 T HN 0.241 nan 8.240 nan 0.000 0.444 309 I N 0.433 120.942 120.570 -0.102 0.000 2.394 309 I HA -0.107 4.064 4.170 0.000 0.000 0.251 309 I C 2.687 178.904 176.117 0.166 0.000 1.136 309 I CA 1.065 62.408 61.300 0.072 0.000 1.425 309 I CB -0.268 37.864 38.000 0.219 0.000 1.079 309 I HN 0.103 nan 8.210 nan 0.000 0.425 310 R N 0.409 121.069 120.500 0.267 0.000 2.073 310 R HA -0.235 4.105 4.340 0.000 0.000 0.234 310 R C 2.318 178.734 176.300 0.193 0.000 1.134 310 R CA 1.693 57.993 56.100 0.334 0.000 0.952 310 R CB -0.474 30.052 30.300 0.375 0.000 0.850 310 R HN 0.473 nan 8.270 nan 0.000 0.433 311 Q N 1.164 121.059 119.800 0.159 0.000 2.061 311 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 311 Q C 2.061 178.118 176.000 0.095 0.000 0.984 311 Q CA 1.609 57.489 55.803 0.129 0.000 0.846 311 Q CB -0.112 28.709 28.738 0.139 0.000 0.902 311 Q HN 0.373 nan 8.270 nan 0.000 0.421 312 I N 0.171 120.789 120.570 0.080 0.000 2.163 312 I HA -0.304 3.866 4.170 0.000 0.000 0.243 312 I C 2.489 178.599 176.117 -0.012 0.000 1.085 312 I CA 1.668 63.003 61.300 0.058 0.000 1.347 312 I CB -0.457 37.597 38.000 0.090 0.000 1.044 312 I HN 0.419 nan 8.210 nan 0.000 0.408 313 H N 0.728 119.692 119.070 -0.177 0.000 2.290 313 H HA -0.109 4.447 4.556 0.000 0.000 0.298 313 H C 1.219 176.441 175.328 -0.176 0.000 1.087 313 H CA 1.741 57.589 56.048 -0.332 0.000 1.291 313 H CB -0.254 29.006 29.762 -0.836 0.000 1.369 313 H HN 0.186 nan 8.280 nan 0.000 0.492 317 E N 1.309 121.360 120.200 -0.248 0.000 2.110 317 E HA -0.204 4.146 4.350 0.000 0.000 0.193 317 E C 1.477 178.017 176.600 -0.101 0.000 0.988 317 E CA 2.156 58.428 56.400 -0.213 0.000 0.804 317 E CB 0.010 29.516 29.700 -0.323 0.000 0.745 317 E HN 0.549 nan 8.360 nan 0.000 0.458 318 T N -2.123 112.386 114.554 -0.075 0.000 3.113 318 T HA -0.012 4.338 4.350 0.000 0.000 0.256 318 T C 0.638 175.334 174.700 -0.007 0.000 1.131 318 T CA 0.179 62.260 62.100 -0.032 0.000 1.074 318 T CB 0.135 68.985 68.868 -0.030 0.000 0.944 318 T HN 0.126 nan 8.240 nan 0.000 0.516 319 Q N 0.174 119.965 119.800 -0.015 0.000 2.435 319 Q HA -0.160 4.180 4.340 0.000 0.000 0.312 319 Q C 1.132 177.153 176.000 0.036 0.000 1.333 319 Q CA 0.655 56.461 55.803 0.005 0.000 0.883 319 Q CB -2.226 26.513 28.738 0.001 0.000 1.170 319 Q HN 0.545 nan 8.270 nan 0.000 0.443 320 V N -0.860 119.092 119.914 0.064 0.000 2.358 320 V HA -0.207 3.913 4.120 0.000 0.000 0.246 320 V C 1.857 178.008 176.094 0.094 0.000 1.047 320 V CA 2.099 64.471 62.300 0.121 0.000 1.035 320 V CB 0.154 32.088 31.823 0.185 0.000 0.658 320 V HN 0.437 nan 8.190 nan 0.000 0.452 321 V N 0.616 120.586 119.914 0.094 0.000 2.307 321 V HA -0.094 4.026 4.120 0.000 0.000 0.245 321 V C 0.168 176.246 176.094 -0.027 0.000 1.045 321 V CA 2.515 64.829 62.300 0.023 0.000 1.024 321 V CB -1.900 29.954 31.823 0.052 0.000 0.651 321 V HN 0.503 nan 8.190 nan 0.000 0.449 322 P HA -0.180 nan 4.420 nan 0.000 0.218 322 P C 1.739 179.031 177.300 -0.014 0.000 1.148 322 P CA 1.395 64.490 63.100 -0.009 0.000 0.822 322 P CB -0.043 31.657 31.700 0.001 0.000 0.784 323 Q N -0.982 118.809 119.800 -0.015 0.000 2.119 323 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 323 Q C 2.186 178.105 176.000 -0.134 0.000 0.972 323 Q CA 1.038 56.832 55.803 -0.015 0.000 0.847 323 Q CB -0.655 28.116 28.738 0.055 0.000 0.903 323 Q HN 0.284 nan 8.270 nan 0.000 0.433 324 L N -0.010 121.048 121.223 -0.276 0.000 2.042 324 L HA -0.209 4.131 4.340 0.000 0.000 0.210 324 L C 2.331 179.166 176.870 -0.057 0.000 1.076 324 L CA 0.923 55.533 54.840 -0.383 0.000 0.749 324 L CB -0.430 41.407 42.059 -0.371 0.000 0.893 324 L HN 0.142 nan 8.230 nan 0.000 0.432 325 V N -0.267 119.632 119.914 -0.026 0.000 2.255 325 V HA -0.320 3.800 4.120 0.000 0.000 0.247 325 V C 2.415 178.537 176.094 0.046 0.000 1.051 325 V CA 2.014 64.332 62.300 0.030 0.000 1.018 325 V CB -0.454 31.369 31.823 0.001 0.000 0.641 325 V HN 0.409 nan 8.190 nan 0.000 0.445 326 E N -0.619 119.595 120.200 0.024 0.000 2.033 326 E HA -0.292 4.058 4.350 0.000 0.000 0.199 326 E C 2.048 178.666 176.600 0.031 0.000 1.011 326 E CA 2.174 58.591 56.400 0.029 0.000 0.815 326 E CB -0.530 29.193 29.700 0.038 0.000 0.755 326 E HN 0.671 nan 8.360 nan 0.000 0.451 327 Y N -0.652 119.577 120.300 -0.118 0.000 2.081 327 Y HA -0.339 4.211 4.550 0.000 0.000 0.280 327 Y C 1.942 177.708 175.900 -0.223 0.000 1.163 327 Y CA 2.277 60.259 58.100 -0.197 0.000 1.135 327 Y CB -0.437 37.811 38.460 -0.353 0.000 0.970 327 Y HN 0.205 nan 8.280 nan 0.000 0.498 328 Y N -0.412 119.917 120.300 0.048 0.000 2.365 328 Y HA 0.048 4.598 4.550 0.000 0.000 0.293 328 Y C 1.458 177.318 175.900 -0.066 0.000 1.119 328 Y CA 0.800 58.880 58.100 -0.033 0.000 1.203 328 Y CB 0.142 38.615 38.460 0.022 0.000 1.026 328 Y HN 0.141 nan 8.280 nan 0.000 0.549 329 E N 0.000 120.264 120.200 0.106 0.000 2.725 329 E HA 0.000 4.350 4.350 0.000 0.000 0.291 329 E CA 0.000 56.432 56.400 0.053 0.000 0.976 329 E CB 0.000 29.729 29.700 0.049 0.000 0.812 329 E HN 0.000 nan 8.360 nan 0.000 0.440