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 3g9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEQRTKYAD SILTTKSPYE ATETIRIRLS QVKLLNKDFY LLFKELANLK DATA SEQUENCE RNYAQQLRKI IAENEDITKI LNAQMIESNV LTPQEMSAFR FNSLGELRNV DATA SEQUENCE WDTVIEELKS DLKSSTEYYN TLDQQVVREL KESVENNTSW RESKDLHSKL DATA SEQUENCE SKNAASIEHY SKNNENSSHL EEARRQWDQQ SPYLFELFET IDYNRLDTLK DATA SEQUENCE NCMLRFQTSF SDYLLNTTKE CETVMTKFLA FEPQSEIDRF AKDASQYNFQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 T N -3.315 111.291 114.554 0.087 0.000 3.487 2 T HA 0.334 4.684 4.350 0.001 0.000 0.287 2 T C 0.447 175.183 174.700 0.060 0.000 1.004 2 T CA -0.275 61.857 62.100 0.054 0.000 0.977 2 T CB 0.045 68.938 68.868 0.042 0.000 1.180 2 T HN 0.723 nan 8.240 nan 0.000 0.490 3 E N 0.821 121.053 120.200 0.053 0.000 2.502 3 E HA 0.028 4.379 4.350 0.001 0.000 0.194 3 E C 1.584 178.195 176.600 0.018 0.000 1.062 3 E CA 0.215 56.644 56.400 0.047 0.000 0.867 3 E CB 0.133 29.856 29.700 0.037 0.000 0.888 3 E HN 0.653 nan 8.360 nan 0.000 0.510 4 Q N -0.114 119.682 119.800 -0.006 0.000 2.389 4 Q HA 0.045 4.385 4.340 0.001 0.000 0.204 4 Q C 0.061 176.042 176.000 -0.031 0.000 0.944 4 Q CA 0.319 56.106 55.803 -0.027 0.000 0.908 4 Q CB 0.385 29.089 28.738 -0.057 0.000 1.002 4 Q HN -0.086 nan 8.270 nan 0.000 0.493 5 R N 1.023 121.508 120.500 -0.025 0.000 2.298 5 R HA 0.106 4.446 4.340 0.001 0.000 0.310 5 R C 0.842 177.159 176.300 0.027 0.000 1.068 5 R CA 0.415 56.502 56.100 -0.021 0.000 0.957 5 R CB 0.721 30.998 30.300 -0.038 0.000 1.003 5 R HN 0.230 nan 8.270 nan 0.000 0.454 6 T N -2.332 112.245 114.554 0.038 0.000 3.147 6 T HA 0.059 4.409 4.350 0.001 0.000 0.275 6 T C 1.313 176.074 174.700 0.102 0.000 0.879 6 T CA -0.429 61.712 62.100 0.069 0.000 0.863 6 T CB 0.143 69.038 68.868 0.045 0.000 1.236 6 T HN 0.227 nan 8.240 nan 0.000 0.582 7 K N 1.210 121.670 120.400 0.101 0.000 2.001 7 K HA -0.070 4.251 4.320 0.001 0.000 0.214 7 K C 1.684 178.476 176.600 0.319 0.000 1.050 7 K CA 1.845 58.230 56.287 0.164 0.000 0.934 7 K CB -0.799 31.782 32.500 0.136 0.000 0.718 7 K HN 0.366 nan 8.250 nan 0.000 0.443 8 Y N 0.185 120.565 120.300 0.134 0.000 2.242 8 Y HA 0.001 4.551 4.550 0.000 0.000 0.291 8 Y C 2.315 178.363 175.900 0.247 0.000 1.137 8 Y CA 0.661 58.908 58.100 0.245 0.000 1.181 8 Y CB -1.179 37.478 38.460 0.329 0.000 0.989 8 Y HN 0.194 nan 8.280 nan 0.000 0.527 9 A N 0.187 123.209 122.820 0.337 0.000 1.902 9 A HA -0.169 4.152 4.320 0.001 0.000 0.217 9 A C 1.937 179.481 177.584 -0.066 0.000 1.181 9 A CA 1.993 54.023 52.037 -0.010 0.000 0.623 9 A CB -0.627 18.404 19.000 0.051 0.000 0.818 9 A HN 0.332 nan 8.150 nan 0.000 0.443 10 D N -0.390 120.032 120.400 0.037 0.000 2.224 10 D HA -0.023 4.618 4.640 0.001 0.000 0.205 10 D C 2.029 178.345 176.300 0.027 0.000 0.965 10 D CA 1.434 55.447 54.000 0.022 0.000 0.852 10 D CB -0.148 40.678 40.800 0.044 0.000 0.947 10 D HN 0.390 nan 8.370 nan 0.000 0.494 11 S N -0.525 115.215 115.700 0.067 0.000 2.456 11 S HA 0.174 4.645 4.470 0.001 0.000 0.224 11 S C 2.013 176.633 174.600 0.034 0.000 1.035 11 S CA 0.132 58.367 58.200 0.058 0.000 0.940 11 S CB 0.692 63.946 63.200 0.090 0.000 0.799 11 S HN 0.203 nan 8.310 nan 0.000 0.508 12 I N -0.065 120.526 120.570 0.034 0.000 3.366 12 I HA 0.114 4.285 4.170 0.001 0.000 0.267 12 I C 1.963 178.014 176.117 -0.110 0.000 1.149 12 I CA 0.155 61.478 61.300 0.037 0.000 1.436 12 I CB -0.289 37.853 38.000 0.236 0.000 1.379 12 I HN 0.156 nan 8.210 nan 0.000 0.460 13 L N 1.212 122.134 121.223 -0.501 0.000 1.970 13 L HA -0.186 4.154 4.340 0.001 0.000 0.212 13 L C 2.377 179.131 176.870 -0.194 0.000 1.071 13 L CA 2.357 56.799 54.840 -0.663 0.000 0.751 13 L CB -1.071 40.290 42.059 -1.164 0.000 0.889 13 L HN 0.174 nan 8.230 nan 0.000 0.432 14 T N -1.282 113.181 114.554 -0.151 0.000 2.833 14 T HA -0.132 4.218 4.350 0.001 0.000 0.269 14 T C 1.463 176.155 174.700 -0.012 0.000 1.054 14 T CA 1.616 63.686 62.100 -0.050 0.000 1.135 14 T CB -0.619 68.227 68.868 -0.036 0.000 0.869 14 T HN 0.692 nan 8.240 nan 0.000 0.466 15 T N -1.012 113.534 114.554 -0.013 0.000 3.122 15 T HA 0.353 4.703 4.350 0.001 0.000 0.250 15 T C 0.264 174.973 174.700 0.014 0.000 1.067 15 T CA -0.390 61.713 62.100 0.006 0.000 0.966 15 T CB 0.076 68.949 68.868 0.009 0.000 1.002 15 T HN 0.228 nan 8.240 nan 0.000 0.542 16 K N 1.146 121.559 120.400 0.021 0.000 2.480 16 K HA 0.586 4.906 4.320 0.001 0.000 0.258 16 K C -0.368 176.249 176.600 0.029 0.000 0.990 16 K CA -0.893 55.410 56.287 0.027 0.000 0.857 16 K CB 2.017 34.539 32.500 0.037 0.000 1.384 16 K HN 0.203 nan 8.250 nan 0.000 0.446 17 S N 0.190 115.894 115.700 0.006 0.000 2.593 17 S HA 0.145 4.615 4.470 0.001 0.000 0.269 17 S C -1.952 172.585 174.600 -0.106 0.000 1.334 17 S CA -0.846 57.333 58.200 -0.036 0.000 1.015 17 S CB 0.811 64.000 63.200 -0.019 0.000 0.912 17 S HN 0.303 nan 8.310 nan 0.000 0.541 18 P HA -0.155 nan 4.420 nan 0.000 0.215 18 P C 1.178 178.189 177.300 -0.481 0.000 1.157 18 P CA 1.256 63.836 63.100 -0.867 0.000 0.874 18 P CB -0.183 30.584 31.700 -1.554 0.000 0.790 19 Y N 0.724 120.813 120.300 -0.352 0.000 2.181 19 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 19 Y C 2.376 178.228 175.900 -0.081 0.000 1.146 19 Y CA 1.625 59.613 58.100 -0.187 0.000 1.164 19 Y CB -0.690 37.692 38.460 -0.130 0.000 0.982 19 Y HN -0.029 nan 8.280 nan 0.000 0.515 20 E N -0.207 119.899 120.200 -0.157 0.000 2.077 20 E HA -0.209 4.141 4.350 0.001 0.000 0.193 20 E C 2.299 178.828 176.600 -0.118 0.000 0.989 20 E CA 0.954 57.248 56.400 -0.178 0.000 0.800 20 E CB -0.240 29.440 29.700 -0.034 0.000 0.746 20 E HN 0.562 nan 8.360 nan 0.000 0.452 21 A N 0.697 123.520 122.820 0.006 0.000 1.883 21 A HA -0.207 4.113 4.320 0.001 0.000 0.217 21 A C 2.409 180.094 177.584 0.168 0.000 1.186 21 A CA 2.498 54.658 52.037 0.206 0.000 0.624 21 A CB -1.164 18.097 19.000 0.435 0.000 0.822 21 A HN 0.486 nan 8.150 nan 0.000 0.444 22 T N -2.710 111.891 114.554 0.079 0.000 2.915 22 T HA -0.078 4.272 4.350 0.001 0.000 0.269 22 T C 1.557 176.220 174.700 -0.063 0.000 1.071 22 T CA 1.328 63.454 62.100 0.044 0.000 1.132 22 T CB -0.188 68.671 68.868 -0.015 0.000 0.878 22 T HN 0.413 nan 8.240 nan 0.000 0.479 23 E N 1.230 121.284 120.200 -0.243 0.000 2.072 23 E HA -0.049 4.301 4.350 0.001 0.000 0.190 23 E C 2.500 179.009 176.600 -0.153 0.000 0.982 23 E CA 1.344 57.593 56.400 -0.253 0.000 0.803 23 E CB -0.729 28.727 29.700 -0.408 0.000 0.755 23 E HN 0.564 nan 8.360 nan 0.000 0.453 24 T N 1.991 116.469 114.554 -0.128 0.000 2.684 24 T HA -0.133 4.217 4.350 0.001 0.000 0.267 24 T C 2.128 176.703 174.700 -0.208 0.000 1.036 24 T CA 1.151 63.193 62.100 -0.097 0.000 1.148 24 T CB -0.244 68.614 68.868 -0.016 0.000 0.863 24 T HN 0.118 nan 8.240 nan 0.000 0.436 25 I N 0.423 120.735 120.570 -0.432 0.000 2.142 25 I HA -0.184 3.986 4.170 0.001 0.000 0.240 25 I C 2.892 178.713 176.117 -0.494 0.000 1.078 25 I CA 1.292 62.065 61.300 -0.878 0.000 1.343 25 I CB -0.432 36.917 38.000 -1.084 0.000 1.046 25 I HN 0.143 nan 8.210 nan 0.000 0.405 26 R N 1.263 121.570 120.500 -0.322 0.000 2.115 26 R HA -0.227 4.114 4.340 0.001 0.000 0.239 26 R C 2.364 178.592 176.300 -0.121 0.000 1.133 26 R CA 2.114 58.079 56.100 -0.224 0.000 0.935 26 R CB -0.417 29.864 30.300 -0.032 0.000 0.853 26 R HN 0.299 nan 8.270 nan 0.000 0.433 27 I N 0.016 120.540 120.570 -0.077 0.000 2.179 27 I HA -0.292 3.879 4.170 0.001 0.000 0.242 27 I C 2.713 178.839 176.117 0.016 0.000 1.088 27 I CA 1.349 62.636 61.300 -0.020 0.000 1.357 27 I CB -0.295 37.695 38.000 -0.017 0.000 1.051 27 I HN 0.174 nan 8.210 nan 0.000 0.409 28 R N 1.470 121.988 120.500 0.029 0.000 2.081 28 R HA -0.116 4.224 4.340 0.001 0.000 0.235 28 R C 2.052 178.454 176.300 0.170 0.000 1.131 28 R CA 1.743 57.923 56.100 0.133 0.000 0.960 28 R CB -0.692 29.786 30.300 0.297 0.000 0.856 28 R HN 0.316 nan 8.270 nan 0.000 0.436 29 L N -0.232 121.062 121.223 0.120 0.000 2.217 29 L HA -0.025 4.315 4.340 0.001 0.000 0.211 29 L C 2.163 179.184 176.870 0.253 0.000 1.107 29 L CA 1.028 55.969 54.840 0.168 0.000 0.783 29 L CB -0.265 41.719 42.059 -0.125 0.000 0.919 29 L HN 0.227 nan 8.230 nan 0.000 0.442 30 S N -0.487 115.290 115.700 0.130 0.000 2.371 30 S HA -0.169 4.302 4.470 0.001 0.000 0.224 30 S C 1.905 176.582 174.600 0.129 0.000 1.029 30 S CA 1.060 59.342 58.200 0.136 0.000 0.978 30 S CB -0.038 63.206 63.200 0.072 0.000 0.833 30 S HN 0.456 nan 8.310 nan 0.000 0.466 31 Q N 0.376 120.243 119.800 0.111 0.000 2.170 31 Q HA -0.069 4.271 4.340 0.001 0.000 0.203 31 Q C 2.222 178.293 176.000 0.119 0.000 0.976 31 Q CA 1.143 57.006 55.803 0.100 0.000 0.858 31 Q CB -0.342 28.448 28.738 0.086 0.000 0.907 31 Q HN 0.356 nan 8.270 nan 0.000 0.433 32 V N 1.925 121.933 119.914 0.156 0.000 2.233 32 V HA -0.317 3.804 4.120 0.001 0.000 0.247 32 V C 2.417 178.567 176.094 0.094 0.000 1.050 32 V CA 2.189 64.580 62.300 0.153 0.000 1.010 32 V CB -0.662 31.312 31.823 0.252 0.000 0.637 32 V HN 0.392 nan 8.190 nan 0.000 0.444 33 K N -0.044 120.408 120.400 0.088 0.000 2.057 33 K HA -0.174 4.146 4.320 0.001 0.000 0.207 33 K C 2.123 178.731 176.600 0.012 0.000 1.049 33 K CA 1.776 58.042 56.287 -0.035 0.000 0.931 33 K CB -0.247 32.233 32.500 -0.033 0.000 0.714 33 K HN 0.440 nan 8.250 nan 0.000 0.440 34 L N 0.700 121.957 121.223 0.057 0.000 2.093 34 L HA -0.161 4.179 4.340 0.001 0.000 0.208 34 L C 2.497 179.415 176.870 0.081 0.000 1.085 34 L CA 0.280 55.155 54.840 0.058 0.000 0.755 34 L CB -0.368 41.725 42.059 0.057 0.000 0.904 34 L HN 0.175 nan 8.230 nan 0.000 0.435 35 L N 0.148 121.438 121.223 0.112 0.000 2.056 35 L HA -0.161 4.179 4.340 0.001 0.000 0.207 35 L C 2.304 179.342 176.870 0.280 0.000 1.078 35 L CA 1.587 56.538 54.840 0.186 0.000 0.749 35 L CB -1.188 41.003 42.059 0.219 0.000 0.901 35 L HN 0.275 nan 8.230 nan 0.000 0.433 36 N N -0.310 118.498 118.700 0.180 0.000 2.223 36 N HA -0.204 4.536 4.740 0.001 0.000 0.185 36 N C 1.833 177.462 175.510 0.197 0.000 1.016 36 N CA 0.837 53.985 53.050 0.163 0.000 0.863 36 N CB -0.054 38.438 38.487 0.008 0.000 0.983 36 N HN 0.201 nan 8.380 nan 0.000 0.429 37 K N 1.452 121.935 120.400 0.139 0.000 2.097 37 K HA -0.069 4.251 4.320 0.001 0.000 0.205 37 K C 1.115 177.823 176.600 0.180 0.000 1.050 37 K CA 1.301 57.688 56.287 0.168 0.000 0.938 37 K CB -0.143 32.414 32.500 0.094 0.000 0.718 37 K HN 0.067 nan 8.250 nan 0.000 0.442 38 D N -0.494 119.976 120.400 0.116 0.000 2.117 38 D HA -0.130 4.511 4.640 0.001 0.000 0.198 38 D C 1.808 178.100 176.300 -0.012 0.000 0.982 38 D CA 1.121 55.122 54.000 0.002 0.000 0.828 38 D CB -0.243 40.506 40.800 -0.085 0.000 0.967 38 D HN 0.186 nan 8.370 nan 0.000 0.464 39 F N 0.311 120.319 119.950 0.097 0.000 2.146 39 F HA -0.175 4.353 4.527 0.001 0.000 0.298 39 F C 2.355 178.285 175.800 0.216 0.000 1.096 39 F CA 0.746 58.842 58.000 0.160 0.000 1.275 39 F CB -0.600 38.465 39.000 0.108 0.000 1.008 39 F HN -0.028 nan 8.300 nan 0.000 0.480 40 Y N 0.803 121.241 120.300 0.230 0.000 2.070 40 Y HA -0.243 4.307 4.550 0.001 0.000 0.280 40 Y C 2.063 178.020 175.900 0.095 0.000 1.148 40 Y CA 1.584 59.763 58.100 0.132 0.000 1.125 40 Y CB -0.911 37.584 38.460 0.058 0.000 0.975 40 Y HN 0.002 nan 8.280 nan 0.000 0.492 41 L N -0.110 120.940 121.223 -0.289 0.000 2.042 41 L HA -0.252 4.088 4.340 0.001 0.000 0.210 41 L C 2.729 179.419 176.870 -0.300 0.000 1.076 41 L CA 1.498 56.089 54.840 -0.416 0.000 0.749 41 L CB -0.723 41.222 42.059 -0.189 0.000 0.893 41 L HN 0.404 nan 8.230 nan 0.000 0.432 42 L N -0.893 120.207 121.223 -0.205 0.000 1.994 42 L HA -0.257 4.084 4.340 0.001 0.000 0.208 42 L C 2.493 179.119 176.870 -0.406 0.000 1.071 42 L CA 1.801 56.461 54.840 -0.301 0.000 0.745 42 L CB -0.224 41.636 42.059 -0.330 0.000 0.892 42 L HN 0.123 nan 8.230 nan 0.000 0.431 43 F N 0.147 119.955 119.950 -0.237 0.000 2.407 43 F HA -0.150 4.377 4.527 0.001 0.000 0.299 43 F C 2.583 178.237 175.800 -0.245 0.000 1.097 43 F CA 1.138 58.991 58.000 -0.246 0.000 1.422 43 F CB -0.208 38.680 39.000 -0.188 0.000 1.067 43 F HN 0.054 nan 8.300 nan 0.000 0.539 44 K N 0.752 121.035 120.400 -0.195 0.000 2.097 44 K HA -0.166 4.154 4.320 0.001 0.000 0.205 44 K C 1.706 178.177 176.600 -0.215 0.000 1.050 44 K CA 1.483 57.621 56.287 -0.248 0.000 0.938 44 K CB -0.047 32.147 32.500 -0.510 0.000 0.718 44 K HN 0.296 nan 8.250 nan 0.000 0.442 45 E N 0.542 120.592 120.200 -0.249 0.000 2.107 45 E HA -0.126 4.224 4.350 0.001 0.000 0.191 45 E C 2.064 178.529 176.600 -0.225 0.000 0.982 45 E CA 0.792 57.060 56.400 -0.221 0.000 0.809 45 E CB 0.040 29.605 29.700 -0.224 0.000 0.756 45 E HN 0.277 nan 8.360 nan 0.000 0.459 46 L N 0.584 121.635 121.223 -0.287 0.000 2.056 46 L HA -0.145 4.195 4.340 0.001 0.000 0.207 46 L C 2.595 179.336 176.870 -0.215 0.000 1.078 46 L CA 0.976 55.641 54.840 -0.292 0.000 0.749 46 L CB -0.447 41.343 42.059 -0.450 0.000 0.901 46 L HN 0.146 nan 8.230 nan 0.000 0.433 47 A N 0.149 122.866 122.820 -0.171 0.000 1.898 47 A HA -0.194 4.126 4.320 0.001 0.000 0.216 47 A C 2.045 179.530 177.584 -0.165 0.000 1.181 47 A CA 1.709 53.669 52.037 -0.130 0.000 0.620 47 A CB -0.520 18.452 19.000 -0.048 0.000 0.819 47 A HN 0.413 nan 8.150 nan 0.000 0.442 48 N N -0.100 118.504 118.700 -0.160 0.000 2.120 48 N HA -0.142 4.599 4.740 0.001 0.000 0.188 48 N C 1.614 177.023 175.510 -0.169 0.000 1.024 48 N CA 1.483 54.432 53.050 -0.167 0.000 0.852 48 N CB -0.583 37.822 38.487 -0.136 0.000 1.003 48 N HN 0.425 nan 8.380 nan 0.000 0.424 49 L N 1.714 122.847 121.223 -0.150 0.000 1.989 49 L HA -0.130 4.210 4.340 0.001 0.000 0.211 49 L C 2.064 178.879 176.870 -0.090 0.000 1.071 49 L CA 1.909 56.680 54.840 -0.115 0.000 0.749 49 L CB -0.808 41.174 42.059 -0.129 0.000 0.890 49 L HN -0.076 nan 8.230 nan 0.000 0.431 50 K N -0.250 120.075 120.400 -0.125 0.000 2.148 50 K HA -0.178 4.143 4.320 0.001 0.000 0.204 50 K C 2.389 178.908 176.600 -0.136 0.000 1.050 50 K CA 1.508 57.756 56.287 -0.065 0.000 0.942 50 K CB -0.306 32.159 32.500 -0.059 0.000 0.724 50 K HN 0.392 nan 8.250 nan 0.000 0.446 51 R N 0.281 120.517 120.500 -0.440 0.000 2.066 51 R HA -0.077 4.263 4.340 0.001 0.000 0.232 51 R C 1.721 177.810 176.300 -0.351 0.000 1.131 51 R CA 2.110 57.708 56.100 -0.835 0.000 0.955 51 R CB -0.372 29.464 30.300 -0.772 0.000 0.851 51 R HN 0.344 nan 8.270 nan 0.000 0.432 52 N N -0.685 117.903 118.700 -0.185 0.000 2.120 52 N HA -0.237 4.504 4.740 0.001 0.000 0.188 52 N C 1.712 177.211 175.510 -0.019 0.000 1.024 52 N CA 1.362 54.360 53.050 -0.088 0.000 0.852 52 N CB -0.292 38.159 38.487 -0.060 0.000 1.003 52 N HN 0.248 nan 8.380 nan 0.000 0.424 53 Y N 1.800 122.046 120.300 -0.091 0.000 2.165 53 Y HA -0.222 4.328 4.550 0.001 0.000 0.286 53 Y C 2.332 178.231 175.900 -0.002 0.000 1.155 53 Y CA 1.578 59.657 58.100 -0.034 0.000 1.164 53 Y CB -0.359 38.091 38.460 -0.017 0.000 0.978 53 Y HN 0.041 nan 8.280 nan 0.000 0.513 54 A N 0.106 122.971 122.820 0.075 0.000 1.969 54 A HA -0.205 4.116 4.320 0.001 0.000 0.218 54 A C 2.070 179.637 177.584 -0.029 0.000 1.169 54 A CA 1.763 53.836 52.037 0.060 0.000 0.635 54 A CB -0.606 18.558 19.000 0.273 0.000 0.810 54 A HN 0.704 nan 8.150 nan 0.000 0.445 55 Q N -1.329 118.440 119.800 -0.052 0.000 2.083 55 Q HA -0.206 4.135 4.340 0.001 0.000 0.198 55 Q C 2.296 178.253 176.000 -0.071 0.000 0.969 55 Q CA 1.470 57.246 55.803 -0.045 0.000 0.838 55 Q CB -0.202 28.506 28.738 -0.050 0.000 0.900 55 Q HN 0.670 nan 8.270 nan 0.000 0.436 56 Q N 1.023 120.758 119.800 -0.108 0.000 2.084 56 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 56 Q C 1.817 177.728 176.000 -0.150 0.000 0.978 56 Q CA 1.192 56.925 55.803 -0.117 0.000 0.844 56 Q CB -0.272 28.391 28.738 -0.125 0.000 0.898 56 Q HN 0.321 nan 8.270 nan 0.000 0.426 57 L N 0.219 121.298 121.223 -0.241 0.000 2.056 57 L HA -0.038 4.303 4.340 0.001 0.000 0.207 57 L C 2.369 179.178 176.870 -0.102 0.000 1.078 57 L CA 1.843 56.549 54.840 -0.223 0.000 0.749 57 L CB -0.582 41.274 42.059 -0.339 0.000 0.901 57 L HN 0.209 nan 8.230 nan 0.000 0.433 58 R N -0.459 120.002 120.500 -0.065 0.000 2.105 58 R HA -0.232 4.109 4.340 0.001 0.000 0.239 58 R C 2.422 178.713 176.300 -0.016 0.000 1.135 58 R CA 1.909 57.998 56.100 -0.018 0.000 0.967 58 R CB -0.171 30.133 30.300 0.007 0.000 0.861 58 R HN 0.358 nan 8.270 nan 0.000 0.442 59 K N 0.333 120.717 120.400 -0.027 0.000 2.057 59 K HA -0.082 4.238 4.320 0.001 0.000 0.206 59 K C 2.054 178.647 176.600 -0.012 0.000 1.050 59 K CA 1.357 57.635 56.287 -0.016 0.000 0.935 59 K CB -0.047 32.440 32.500 -0.021 0.000 0.715 59 K HN 0.185 nan 8.250 nan 0.000 0.439 60 I N 1.062 121.614 120.570 -0.031 0.000 2.286 60 I HA -0.298 3.872 4.170 0.001 0.000 0.248 60 I C 2.138 178.250 176.117 -0.007 0.000 1.115 60 I CA 1.134 62.420 61.300 -0.023 0.000 1.392 60 I CB -0.180 37.789 38.000 -0.052 0.000 1.065 60 I HN 0.217 nan 8.210 nan 0.000 0.418 61 I N 0.680 121.241 120.570 -0.014 0.000 2.163 61 I HA -0.268 3.902 4.170 0.001 0.000 0.240 61 I C 2.849 178.987 176.117 0.035 0.000 1.081 61 I CA 1.335 62.637 61.300 0.003 0.000 1.353 61 I CB -0.532 37.467 38.000 -0.002 0.000 1.054 61 I HN 0.155 nan 8.210 nan 0.000 0.407 62 A N 0.218 123.055 122.820 0.029 0.000 1.948 62 A HA -0.299 4.021 4.320 0.001 0.000 0.220 62 A C 2.299 179.914 177.584 0.052 0.000 1.177 62 A CA 2.195 54.254 52.037 0.038 0.000 0.636 62 A CB -0.706 18.309 19.000 0.026 0.000 0.815 62 A HN 0.554 nan 8.150 nan 0.000 0.449 63 E N -0.903 119.328 120.200 0.052 0.000 2.358 63 E HA -0.081 4.269 4.350 0.001 0.000 0.195 63 E C 0.641 177.310 176.600 0.115 0.000 1.010 63 E CA 0.773 57.212 56.400 0.066 0.000 0.856 63 E CB 0.008 29.738 29.700 0.050 0.000 0.795 63 E HN 0.619 nan 8.360 nan 0.000 0.504 64 N N 0.419 119.209 118.700 0.150 0.000 2.159 64 N HA -0.030 4.710 4.740 0.001 0.000 0.217 64 N C 0.820 176.575 175.510 0.409 0.000 1.223 64 N CA 0.218 53.451 53.050 0.305 0.000 0.896 64 N CB 0.643 39.282 38.487 0.254 0.000 1.064 64 N HN 0.351 nan 8.380 nan 0.000 0.518 65 E N 0.039 120.385 120.200 0.243 0.000 2.208 65 E HA -0.085 4.266 4.350 0.001 0.000 0.193 65 E C -0.061 176.694 176.600 0.259 0.000 0.988 65 E CA 0.744 57.295 56.400 0.252 0.000 0.828 65 E CB 0.076 29.854 29.700 0.129 0.000 0.763 65 E HN -0.089 nan 8.360 nan 0.000 0.478 66 D N 0.652 121.147 120.400 0.160 0.000 2.499 66 D HA 0.076 4.716 4.640 0.001 0.000 0.225 66 D C 0.399 176.673 176.300 -0.044 0.000 1.124 66 D CA -0.395 53.642 54.000 0.062 0.000 0.938 66 D CB 0.958 41.778 40.800 0.034 0.000 1.014 66 D HN 0.102 nan 8.370 nan 0.000 0.517 67 I N 2.396 122.857 120.570 -0.182 0.000 2.315 67 I HA -0.190 3.981 4.170 0.001 0.000 0.248 67 I C 1.895 177.823 176.117 -0.315 0.000 1.117 67 I CA 1.509 62.484 61.300 -0.541 0.000 1.404 67 I CB -0.116 37.215 38.000 -1.115 0.000 1.071 67 I HN 0.231 nan 8.210 nan 0.000 0.419 68 T N 0.579 115.027 114.554 -0.177 0.000 2.708 68 T HA -0.254 4.096 4.350 0.001 0.000 0.266 68 T C 1.940 176.595 174.700 -0.076 0.000 1.037 68 T CA 1.920 63.956 62.100 -0.106 0.000 1.146 68 T CB -0.254 68.578 68.868 -0.060 0.000 0.865 68 T HN 0.378 nan 8.240 nan 0.000 0.435 69 K N 0.684 121.047 120.400 -0.062 0.000 2.097 69 K HA 0.005 4.325 4.320 0.001 0.000 0.205 69 K C 2.228 178.799 176.600 -0.049 0.000 1.050 69 K CA 1.104 57.370 56.287 -0.036 0.000 0.938 69 K CB -0.276 32.215 32.500 -0.016 0.000 0.718 69 K HN 0.309 nan 8.250 nan 0.000 0.442 70 I N 0.917 121.434 120.570 -0.088 0.000 2.179 70 I HA -0.258 3.912 4.170 0.001 0.000 0.242 70 I C 2.285 178.342 176.117 -0.100 0.000 1.088 70 I CA 0.571 61.813 61.300 -0.095 0.000 1.357 70 I CB -0.222 37.687 38.000 -0.151 0.000 1.051 70 I HN 0.212 nan 8.210 nan 0.000 0.409 71 L N 1.130 122.274 121.223 -0.132 0.000 2.056 71 L HA -0.175 4.166 4.340 0.001 0.000 0.207 71 L C 2.138 178.986 176.870 -0.038 0.000 1.078 71 L CA 1.849 56.632 54.840 -0.095 0.000 0.749 71 L CB -0.972 41.024 42.059 -0.104 0.000 0.901 71 L HN 0.205 nan 8.230 nan 0.000 0.433 72 N N 0.079 118.766 118.700 -0.021 0.000 2.120 72 N HA -0.133 4.607 4.740 0.001 0.000 0.188 72 N C 1.821 177.330 175.510 -0.002 0.000 1.024 72 N CA 1.569 54.625 53.050 0.010 0.000 0.852 72 N CB -0.434 38.067 38.487 0.023 0.000 1.003 72 N HN 0.491 nan 8.380 nan 0.000 0.424 73 A N 1.118 123.931 122.820 -0.012 0.000 1.930 73 A HA -0.143 4.177 4.320 0.001 0.000 0.217 73 A C 2.156 179.731 177.584 -0.015 0.000 1.175 73 A CA 1.165 53.196 52.037 -0.010 0.000 0.627 73 A CB -0.482 18.512 19.000 -0.010 0.000 0.815 73 A HN 0.337 nan 8.150 nan 0.000 0.443 74 Q N -0.947 118.839 119.800 -0.024 0.000 2.079 74 Q HA -0.094 4.246 4.340 0.001 0.000 0.200 74 Q C 2.180 178.165 176.000 -0.025 0.000 0.974 74 Q CA 1.587 57.374 55.803 -0.025 0.000 0.840 74 Q CB -0.267 28.450 28.738 -0.035 0.000 0.898 74 Q HN 0.709 nan 8.270 nan 0.000 0.430 75 M N -0.077 119.507 119.600 -0.026 0.000 2.175 75 M HA -0.152 4.328 4.480 0.001 0.000 0.264 75 M C 2.084 178.364 176.300 -0.033 0.000 1.063 75 M CA 1.346 56.626 55.300 -0.034 0.000 1.119 75 M CB -0.177 32.400 32.600 -0.039 0.000 1.377 75 M HN 0.222 nan 8.290 nan 0.000 0.415 76 I N -0.264 120.294 120.570 -0.021 0.000 2.353 76 I HA -0.222 3.948 4.170 0.001 0.000 0.248 76 I C 2.462 178.570 176.117 -0.015 0.000 1.119 76 I CA 1.021 62.311 61.300 -0.016 0.000 1.417 76 I CB -0.254 37.742 38.000 -0.006 0.000 1.078 76 I HN 0.247 nan 8.210 nan 0.000 0.421 77 E N 1.012 121.204 120.200 -0.014 0.000 2.106 77 E HA -0.147 4.203 4.350 0.001 0.000 0.192 77 E C 1.811 178.402 176.600 -0.014 0.000 0.984 77 E CA 1.389 57.782 56.400 -0.012 0.000 0.806 77 E CB -0.010 29.684 29.700 -0.010 0.000 0.750 77 E HN 0.221 nan 8.360 nan 0.000 0.458 78 S N 0.622 116.310 115.700 -0.019 0.000 2.577 78 S HA 0.098 4.568 4.470 0.001 0.000 0.219 78 S C -0.163 174.422 174.600 -0.025 0.000 0.962 78 S CA 0.249 58.437 58.200 -0.021 0.000 0.921 78 S CB -0.217 62.968 63.200 -0.024 0.000 0.789 78 S HN 0.346 nan 8.310 nan 0.000 0.497 79 N N 0.310 118.994 118.700 -0.026 0.000 2.735 79 N HA -0.131 4.609 4.740 0.001 0.000 0.248 79 N C 0.639 176.124 175.510 -0.041 0.000 1.083 79 N CA 0.657 53.690 53.050 -0.029 0.000 0.703 79 N CB -1.945 36.528 38.487 -0.023 0.000 1.005 79 N HN 0.311 nan 8.380 nan 0.000 0.550 80 V N -1.441 118.442 119.914 -0.052 0.000 2.591 80 V HA 0.017 4.137 4.120 0.001 0.000 0.249 80 V C 0.964 177.000 176.094 -0.098 0.000 1.053 80 V CA 1.225 63.481 62.300 -0.072 0.000 1.068 80 V CB -0.072 31.703 31.823 -0.079 0.000 0.689 80 V HN 0.295 nan 8.190 nan 0.000 0.462 81 L N -0.349 120.816 121.223 -0.096 0.000 2.434 81 L HA 0.488 4.828 4.340 0.001 0.000 0.260 81 L C 0.133 176.970 176.870 -0.055 0.000 0.983 81 L CA -0.217 54.560 54.840 -0.105 0.000 0.820 81 L CB 1.974 43.923 42.059 -0.184 0.000 1.361 81 L HN 0.242 nan 8.230 nan 0.000 0.410 82 T N -0.345 114.188 114.554 -0.035 0.000 2.828 82 T HA 0.361 4.712 4.350 0.001 0.000 0.290 82 T C -2.029 172.669 174.700 -0.003 0.000 1.019 82 T CA -1.342 60.749 62.100 -0.015 0.000 1.031 82 T CB 0.909 69.774 68.868 -0.006 0.000 1.001 82 T HN 0.448 nan 8.240 nan 0.000 0.531 83 P HA -0.132 nan 4.420 nan 0.000 0.216 83 P C 1.779 179.095 177.300 0.026 0.000 1.153 83 P CA 1.111 64.219 63.100 0.014 0.000 0.858 83 P CB 0.065 31.772 31.700 0.012 0.000 0.789 84 Q N -0.165 119.649 119.800 0.023 0.000 2.002 84 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 84 Q C 2.112 178.141 176.000 0.049 0.000 0.988 84 Q CA 1.854 57.677 55.803 0.032 0.000 0.843 84 Q CB -0.574 28.178 28.738 0.025 0.000 0.908 84 Q HN 0.321 nan 8.270 nan 0.000 0.420 85 E N -0.435 119.790 120.200 0.041 0.000 2.118 85 E HA -0.252 4.098 4.350 0.001 0.000 0.195 85 E C 1.864 178.524 176.600 0.101 0.000 0.992 85 E CA 1.287 57.723 56.400 0.061 0.000 0.804 85 E CB -0.197 29.511 29.700 0.012 0.000 0.741 85 E HN 0.306 nan 8.360 nan 0.000 0.458 86 M N 1.284 120.925 119.600 0.068 0.000 2.086 86 M HA -0.160 4.321 4.480 0.001 0.000 0.261 86 M C 2.305 178.700 176.300 0.158 0.000 1.067 86 M CA 2.010 57.375 55.300 0.110 0.000 1.116 86 M CB -0.325 32.310 32.600 0.058 0.000 1.348 86 M HN 0.071 nan 8.290 nan 0.000 0.407 87 S N -0.307 115.457 115.700 0.107 0.000 2.440 87 S HA -0.028 4.442 4.470 0.001 0.000 0.238 87 S C 1.836 176.506 174.600 0.115 0.000 1.010 87 S CA 1.080 59.337 58.200 0.094 0.000 0.972 87 S CB -0.879 62.359 63.200 0.063 0.000 0.774 87 S HN 0.555 nan 8.310 nan 0.000 0.501 88 A N -0.191 122.719 122.820 0.150 0.000 2.303 88 A HA 0.459 4.779 4.320 0.001 0.000 0.217 88 A C 0.392 178.136 177.584 0.267 0.000 1.205 88 A CA -0.481 51.654 52.037 0.162 0.000 0.875 88 A CB -0.349 18.730 19.000 0.131 0.000 0.910 88 A HN 0.497 nan 8.150 nan 0.000 0.501 89 F N 2.049 122.072 119.950 0.122 0.000 2.439 89 F HA 0.346 4.873 4.527 0.001 0.000 0.356 89 F C 0.858 176.725 175.800 0.111 0.000 1.161 89 F CA -0.818 57.281 58.000 0.164 0.000 1.151 89 F CB 0.640 39.721 39.000 0.134 0.000 1.222 89 F HN -0.017 nan 8.300 nan 0.000 0.558 90 R N 5.498 125.896 120.500 -0.170 0.000 2.468 90 R HA 0.072 4.412 4.340 0.001 0.000 0.280 90 R C -0.189 175.789 176.300 -0.538 0.000 0.963 90 R CA -0.295 55.670 56.100 -0.225 0.000 1.083 90 R CB -0.732 29.558 30.300 -0.015 0.000 1.200 90 R HN 0.547 nan 8.270 nan 0.000 0.541 91 F N 1.810 120.896 119.950 -1.440 0.000 2.471 91 F HA 0.076 4.604 4.527 0.001 0.000 0.353 91 F C 1.002 176.416 175.800 -0.643 0.000 1.113 91 F CA -0.059 57.114 58.000 -1.378 0.000 1.262 91 F CB 0.555 38.445 39.000 -1.850 0.000 1.146 91 F HN -0.003 nan 8.300 nan 0.000 0.578 92 N N 3.780 121.663 118.700 -1.363 0.000 2.739 92 N HA 0.008 4.748 4.740 0.001 0.000 0.266 92 N C 0.311 175.317 175.510 -0.839 0.000 1.168 92 N CA -0.185 52.348 53.050 -0.861 0.000 1.055 92 N CB 0.407 38.504 38.487 -0.651 0.000 1.393 92 N HN 0.671 nan 8.380 nan 0.000 0.514 93 S N 2.583 118.115 115.700 -0.281 0.000 2.368 93 S HA -0.073 4.397 4.470 0.001 0.000 0.224 93 S C 1.754 176.400 174.600 0.078 0.000 1.029 93 S CA 0.730 59.021 58.200 0.152 0.000 0.988 93 S CB 0.035 63.429 63.200 0.323 0.000 0.838 93 S HN 0.551 nan 8.310 nan 0.000 0.462 94 L N 0.948 122.158 121.223 -0.020 0.000 2.156 94 L HA 0.103 4.444 4.340 0.001 0.000 0.208 94 L C 1.941 178.809 176.870 -0.004 0.000 1.095 94 L CA 0.482 55.309 54.840 -0.023 0.000 0.770 94 L CB -1.337 40.685 42.059 -0.061 0.000 0.914 94 L HN 0.503 nan 8.230 nan 0.000 0.439 95 G N 0.693 109.475 108.800 -0.031 0.000 2.634 95 G HA2 -0.413 3.548 3.960 0.001 0.000 0.309 95 G HA3 -0.413 3.548 3.960 0.001 0.000 0.309 95 G C 0.685 175.606 174.900 0.033 0.000 1.265 95 G CA 0.725 45.830 45.100 0.008 0.000 0.998 95 G HN 0.413 nan 8.290 nan 0.000 0.551 96 E N 0.345 120.600 120.200 0.092 0.000 2.418 96 E HA 0.141 4.491 4.350 0.001 0.000 0.197 96 E C 2.645 179.255 176.600 0.016 0.000 1.026 96 E CA 0.392 56.859 56.400 0.111 0.000 0.862 96 E CB -0.044 29.816 29.700 0.267 0.000 0.799 96 E HN 0.440 nan 8.360 nan 0.000 0.518 97 L N 0.625 121.842 121.223 -0.010 0.000 2.291 97 L HA -0.116 4.224 4.340 0.001 0.000 0.214 97 L C 2.505 179.373 176.870 -0.003 0.000 1.120 97 L CA 0.448 55.243 54.840 -0.076 0.000 0.799 97 L CB -0.185 41.848 42.059 -0.044 0.000 0.925 97 L HN 0.062 nan 8.230 nan 0.000 0.446 98 R N 1.245 121.749 120.500 0.007 0.000 2.080 98 R HA -0.234 4.107 4.340 0.001 0.000 0.236 98 R C 1.910 178.267 176.300 0.094 0.000 1.137 98 R CA 2.292 58.412 56.100 0.033 0.000 0.943 98 R CB -0.668 29.632 30.300 0.001 0.000 0.846 98 R HN 0.266 nan 8.270 nan 0.000 0.431 99 N N -0.632 118.106 118.700 0.063 0.000 2.244 99 N HA -0.087 4.653 4.740 0.001 0.000 0.183 99 N C 1.459 177.025 175.510 0.093 0.000 1.016 99 N CA 1.317 54.413 53.050 0.076 0.000 0.866 99 N CB 0.060 38.584 38.487 0.062 0.000 0.980 99 N HN 0.127 nan 8.380 nan 0.000 0.430 100 V N 0.102 120.042 119.914 0.043 0.000 2.261 100 V HA -0.222 3.899 4.120 0.001 0.000 0.246 100 V C 2.078 178.264 176.094 0.152 0.000 1.047 100 V CA 1.856 64.184 62.300 0.047 0.000 1.015 100 V CB -0.923 30.757 31.823 -0.238 0.000 0.642 100 V HN 0.536 nan 8.190 nan 0.000 0.446 101 W N 1.460 122.737 121.300 -0.037 0.000 2.335 101 W HA -0.216 4.444 4.660 0.001 0.000 0.311 101 W C 2.154 178.688 176.519 0.024 0.000 1.213 101 W CA 2.274 59.614 57.345 -0.009 0.000 1.274 101 W CB -0.502 28.942 29.460 -0.027 0.000 1.148 101 W HN 0.351 nan 8.180 nan 0.000 0.498 102 D N -0.209 120.368 120.400 0.296 0.000 2.182 102 D HA -0.148 4.492 4.640 0.001 0.000 0.201 102 D C 2.141 178.470 176.300 0.049 0.000 0.986 102 D CA 2.131 56.235 54.000 0.174 0.000 0.847 102 D CB -0.602 40.291 40.800 0.155 0.000 0.942 102 D HN 0.119 nan 8.370 nan 0.000 0.467 103 T N 0.150 114.739 114.554 0.058 0.000 2.821 103 T HA -0.066 4.285 4.350 0.001 0.000 0.267 103 T C 2.218 176.896 174.700 -0.038 0.000 1.046 103 T CA 0.504 62.604 62.100 0.000 0.000 1.139 103 T CB -0.085 68.797 68.868 0.023 0.000 0.871 103 T HN -0.017 nan 8.240 nan 0.000 0.454 104 V N 1.916 121.830 119.914 -0.000 0.000 2.307 104 V HA -0.125 3.996 4.120 0.001 0.000 0.245 104 V C 2.494 178.502 176.094 -0.144 0.000 1.045 104 V CA 1.151 63.419 62.300 -0.053 0.000 1.024 104 V CB -0.547 31.181 31.823 -0.158 0.000 0.651 104 V HN 0.408 nan 8.190 nan 0.000 0.449 105 I N 0.270 120.714 120.570 -0.210 0.000 2.163 105 I HA -0.259 3.912 4.170 0.001 0.000 0.243 105 I C 2.526 178.602 176.117 -0.068 0.000 1.085 105 I CA 1.711 62.922 61.300 -0.148 0.000 1.347 105 I CB -1.396 36.547 38.000 -0.095 0.000 1.044 105 I HN 0.458 nan 8.210 nan 0.000 0.408 106 E N 0.498 120.669 120.200 -0.049 0.000 2.070 106 E HA -0.299 4.051 4.350 0.001 0.000 0.197 106 E C 2.130 178.702 176.600 -0.046 0.000 1.004 106 E CA 1.813 58.191 56.400 -0.036 0.000 0.805 106 E CB -0.203 29.475 29.700 -0.038 0.000 0.744 106 E HN 0.526 nan 8.360 nan 0.000 0.451 107 E N 0.305 120.465 120.200 -0.068 0.000 2.085 107 E HA -0.232 4.118 4.350 0.001 0.000 0.194 107 E C 1.948 178.528 176.600 -0.032 0.000 0.994 107 E CA 0.825 57.186 56.400 -0.065 0.000 0.801 107 E CB 0.055 29.704 29.700 -0.085 0.000 0.743 107 E HN 0.066 nan 8.360 nan 0.000 0.453 108 L N 1.282 122.483 121.223 -0.036 0.000 2.017 108 L HA -0.174 4.166 4.340 0.001 0.000 0.208 108 L C 2.245 179.117 176.870 0.004 0.000 1.073 108 L CA 1.821 56.650 54.840 -0.018 0.000 0.745 108 L CB -0.552 41.476 42.059 -0.052 0.000 0.894 108 L HN 0.059 nan 8.230 nan 0.000 0.432 109 K N -1.432 118.965 120.400 -0.004 0.000 2.057 109 K HA -0.155 4.166 4.320 0.001 0.000 0.207 109 K C 2.369 178.984 176.600 0.026 0.000 1.049 109 K CA 1.486 57.782 56.287 0.013 0.000 0.931 109 K CB -0.379 32.126 32.500 0.008 0.000 0.714 109 K HN 0.193 nan 8.250 nan 0.000 0.440 110 S N 1.212 116.917 115.700 0.007 0.000 2.383 110 S HA -0.221 4.250 4.470 0.001 0.000 0.229 110 S C 1.728 176.347 174.600 0.031 0.000 1.030 110 S CA 1.939 60.140 58.200 0.003 0.000 1.002 110 S CB -0.290 62.891 63.200 -0.031 0.000 0.829 110 S HN 0.284 nan 8.310 nan 0.000 0.467 111 D N 0.490 120.923 120.400 0.055 0.000 2.097 111 D HA -0.077 4.564 4.640 0.001 0.000 0.197 111 D C 1.977 178.413 176.300 0.227 0.000 0.984 111 D CA 1.088 55.171 54.000 0.139 0.000 0.826 111 D CB -0.542 40.357 40.800 0.165 0.000 0.973 111 D HN 0.357 nan 8.370 nan 0.000 0.460 112 L N 1.347 122.664 121.223 0.157 0.000 1.990 112 L HA -0.189 4.151 4.340 0.001 0.000 0.213 112 L C 2.199 179.176 176.870 0.178 0.000 1.072 112 L CA 2.174 57.109 54.840 0.159 0.000 0.755 112 L CB -0.924 41.185 42.059 0.083 0.000 0.889 112 L HN 0.025 nan 8.230 nan 0.000 0.432 113 K N -1.112 119.363 120.400 0.124 0.000 2.032 113 K HA -0.162 4.159 4.320 0.001 0.000 0.209 113 K C 1.989 178.672 176.600 0.138 0.000 1.048 113 K CA 1.818 58.166 56.287 0.102 0.000 0.927 113 K CB -0.160 32.376 32.500 0.060 0.000 0.712 113 K HN 0.457 nan 8.250 nan 0.000 0.441 114 S N 0.357 116.163 115.700 0.178 0.000 2.383 114 S HA -0.066 4.404 4.470 0.001 0.000 0.227 114 S C 1.976 176.861 174.600 0.475 0.000 1.026 114 S CA 1.295 59.646 58.200 0.251 0.000 0.981 114 S CB -0.069 63.202 63.200 0.119 0.000 0.818 114 S HN 0.315 nan 8.310 nan 0.000 0.472 115 S N 1.384 117.404 115.700 0.533 0.000 2.368 115 S HA -0.087 4.383 4.470 0.001 0.000 0.224 115 S C 2.136 176.964 174.600 0.381 0.000 1.029 115 S CA 1.418 59.915 58.200 0.496 0.000 0.988 115 S CB -0.635 62.884 63.200 0.532 0.000 0.838 115 S HN 0.563 nan 8.310 nan 0.000 0.462 116 T N 2.446 117.143 114.554 0.238 0.000 2.674 116 T HA -0.122 4.229 4.350 0.001 0.000 0.265 116 T C 1.713 176.214 174.700 -0.331 0.000 1.039 116 T CA 1.376 63.409 62.100 -0.111 0.000 1.150 116 T CB -0.403 68.462 68.868 -0.005 0.000 0.864 116 T HN 0.508 nan 8.240 nan 0.000 0.427 117 E N -0.145 120.030 120.200 -0.043 0.000 2.118 117 E HA -0.181 4.170 4.350 0.001 0.000 0.195 117 E C 1.950 178.591 176.600 0.067 0.000 0.992 117 E CA 1.137 57.534 56.400 -0.005 0.000 0.804 117 E CB -0.246 29.502 29.700 0.081 0.000 0.741 117 E HN 0.490 nan 8.360 nan 0.000 0.458 118 Y N 1.223 121.536 120.300 0.022 0.000 2.070 118 Y HA -0.300 4.250 4.550 0.001 0.000 0.279 118 Y C 2.235 178.180 175.900 0.074 0.000 1.134 118 Y CA 1.804 59.954 58.100 0.083 0.000 1.113 118 Y CB -0.976 37.541 38.460 0.096 0.000 0.981 118 Y HN 0.187 nan 8.280 nan 0.000 0.487 119 Y N -0.408 119.803 120.300 -0.148 0.000 2.421 119 Y HA -0.050 4.500 4.550 0.001 0.000 0.292 119 Y C 1.956 177.804 175.900 -0.086 0.000 1.136 119 Y CA 1.118 59.075 58.100 -0.238 0.000 1.255 119 Y CB -1.291 37.081 38.460 -0.147 0.000 0.991 119 Y HN 0.041 nan 8.280 nan 0.000 0.552 120 N N 0.669 119.105 118.700 -0.441 0.000 2.084 120 N HA -0.145 4.596 4.740 0.001 0.000 0.190 120 N C 1.703 177.174 175.510 -0.064 0.000 1.030 120 N CA 2.162 55.059 53.050 -0.255 0.000 0.849 120 N CB -0.664 37.659 38.487 -0.274 0.000 1.012 120 N HN 0.496 nan 8.380 nan 0.000 0.423 121 T N 2.043 116.578 114.554 -0.031 0.000 2.746 121 T HA -0.001 4.349 4.350 0.001 0.000 0.267 121 T C 2.085 176.809 174.700 0.040 0.000 1.039 121 T CA 0.564 62.686 62.100 0.036 0.000 1.142 121 T CB -0.185 68.748 68.868 0.110 0.000 0.866 121 T HN 0.151 nan 8.240 nan 0.000 0.444 122 L N 0.864 122.090 121.223 0.004 0.000 2.046 122 L HA -0.141 4.200 4.340 0.001 0.000 0.208 122 L C 2.508 179.404 176.870 0.043 0.000 1.077 122 L CA 1.253 56.104 54.840 0.018 0.000 0.747 122 L CB -0.634 41.385 42.059 -0.067 0.000 0.896 122 L HN 0.215 nan 8.230 nan 0.000 0.432 123 D N -0.157 120.277 120.400 0.056 0.000 2.078 123 D HA -0.195 4.446 4.640 0.001 0.000 0.193 123 D C 2.292 178.625 176.300 0.054 0.000 0.990 123 D CA 1.391 55.434 54.000 0.073 0.000 0.827 123 D CB -0.144 40.716 40.800 0.099 0.000 0.975 123 D HN 0.382 nan 8.370 nan 0.000 0.451 124 Q N -0.355 119.468 119.800 0.038 0.000 2.137 124 Q HA -0.025 4.315 4.340 0.001 0.000 0.198 124 Q C 1.940 177.951 176.000 0.019 0.000 0.960 124 Q CA 0.776 56.594 55.803 0.025 0.000 0.847 124 Q CB 0.201 28.949 28.738 0.018 0.000 0.915 124 Q HN 0.153 nan 8.270 nan 0.000 0.448 125 Q N -0.975 118.839 119.800 0.023 0.000 2.396 125 Q HA 0.100 4.440 4.340 0.001 0.000 0.209 125 Q C 1.431 177.430 176.000 -0.002 0.000 0.906 125 Q CA 0.524 56.337 55.803 0.016 0.000 0.927 125 Q CB 0.951 29.709 28.738 0.033 0.000 1.069 125 Q HN 0.203 nan 8.270 nan 0.000 0.523 126 V N -1.132 118.780 119.914 -0.004 0.000 3.444 126 V HA 0.003 4.123 4.120 0.001 0.000 0.210 126 V C 2.037 178.116 176.094 -0.026 0.000 1.217 126 V CA 0.460 62.723 62.300 -0.062 0.000 1.302 126 V CB -0.436 31.321 31.823 -0.110 0.000 1.341 126 V HN -0.103 nan 8.190 nan 0.000 0.522 127 V N 1.117 121.057 119.914 0.044 0.000 2.324 127 V HA -0.308 3.813 4.120 0.001 0.000 0.250 127 V C 2.517 178.701 176.094 0.152 0.000 1.060 127 V CA 2.760 65.153 62.300 0.156 0.000 1.042 127 V CB -0.900 31.020 31.823 0.161 0.000 0.650 127 V HN 0.490 nan 8.190 nan 0.000 0.450 128 R N -0.009 120.533 120.500 0.071 0.000 2.070 128 R HA -0.171 4.170 4.340 0.001 0.000 0.233 128 R C 2.418 178.703 176.300 -0.025 0.000 1.137 128 R CA 1.802 57.915 56.100 0.023 0.000 0.945 128 R CB -0.227 30.080 30.300 0.013 0.000 0.845 128 R HN 0.559 nan 8.270 nan 0.000 0.430 129 E N 0.677 120.861 120.200 -0.027 0.000 2.118 129 E HA -0.212 4.138 4.350 0.001 0.000 0.195 129 E C 2.115 178.671 176.600 -0.073 0.000 0.992 129 E CA 1.141 57.508 56.400 -0.054 0.000 0.804 129 E CB -0.176 29.491 29.700 -0.055 0.000 0.741 129 E HN 0.449 nan 8.360 nan 0.000 0.458 130 L N 0.723 121.922 121.223 -0.041 0.000 2.291 130 L HA -0.096 4.244 4.340 0.001 0.000 0.214 130 L C 2.632 179.424 176.870 -0.129 0.000 1.120 130 L CA 0.789 55.616 54.840 -0.023 0.000 0.799 130 L CB -0.271 41.853 42.059 0.107 0.000 0.925 130 L HN 0.055 nan 8.230 nan 0.000 0.446 131 K N 0.897 121.157 120.400 -0.234 0.000 2.025 131 K HA -0.100 4.220 4.320 0.001 0.000 0.207 131 K C 0.421 176.809 176.600 -0.352 0.000 1.049 131 K CA 0.875 56.830 56.287 -0.554 0.000 0.933 131 K CB 0.220 32.447 32.500 -0.454 0.000 0.714 131 K HN 0.221 nan 8.250 nan 0.000 0.438 132 E N 1.551 121.620 120.200 -0.219 0.000 1.924 132 E HA 0.030 4.381 4.350 0.001 0.000 0.261 132 E C -0.146 176.349 176.600 -0.176 0.000 1.088 132 E CA -0.078 56.214 56.400 -0.179 0.000 0.909 132 E CB 1.285 30.911 29.700 -0.123 0.000 1.112 132 E HN 0.274 nan 8.360 nan 0.000 0.425 133 S N 0.708 116.273 115.700 -0.227 0.000 2.549 133 S HA 0.024 4.494 4.470 0.001 0.000 0.225 133 S C 1.346 175.720 174.600 -0.377 0.000 1.039 133 S CA 0.176 58.228 58.200 -0.248 0.000 0.942 133 S CB 0.550 63.608 63.200 -0.238 0.000 0.881 133 S HN 0.299 nan 8.310 nan 0.000 0.503 134 V N 2.036 121.687 119.914 -0.439 0.000 3.371 134 V HA 0.187 4.307 4.120 0.001 0.000 0.246 134 V C 1.929 177.836 176.094 -0.310 0.000 1.303 134 V CA 0.782 62.689 62.300 -0.655 0.000 1.156 134 V CB 0.468 31.781 31.823 -0.851 0.000 0.929 134 V HN 0.506 nan 8.190 nan 0.000 0.459 135 E N -0.298 119.777 120.200 -0.208 0.000 2.427 135 E HA -0.108 4.243 4.350 0.001 0.000 0.196 135 E C 1.168 177.727 176.600 -0.069 0.000 1.028 135 E CA 1.244 57.580 56.400 -0.108 0.000 0.864 135 E CB -0.301 29.338 29.700 -0.101 0.000 0.813 135 E HN 0.772 nan 8.360 nan 0.000 0.514 136 N N 0.521 119.171 118.700 -0.083 0.000 2.499 136 N HA -0.039 4.702 4.740 0.001 0.000 0.182 136 N C 0.219 175.723 175.510 -0.010 0.000 1.034 136 N CA -0.165 52.858 53.050 -0.046 0.000 0.882 136 N CB 0.137 38.589 38.487 -0.058 0.000 1.125 136 N HN -0.022 nan 8.380 nan 0.000 0.436 137 N N 1.134 119.831 118.700 -0.006 0.000 2.416 137 N HA -0.007 4.733 4.740 0.001 0.000 0.271 137 N C 0.744 176.332 175.510 0.130 0.000 1.245 137 N CA 0.277 53.370 53.050 0.071 0.000 0.940 137 N CB 0.884 39.444 38.487 0.122 0.000 1.175 137 N HN -0.069 nan 8.380 nan 0.000 0.483 138 T N 1.153 115.764 114.554 0.095 0.000 2.904 138 T HA -0.049 4.301 4.350 0.001 0.000 0.267 138 T C 1.523 176.292 174.700 0.115 0.000 1.059 138 T CA 1.284 63.442 62.100 0.097 0.000 1.137 138 T CB -0.008 68.897 68.868 0.062 0.000 0.879 138 T HN 0.506 nan 8.240 nan 0.000 0.467 139 S N 0.424 116.189 115.700 0.109 0.000 2.469 139 S HA -0.050 4.421 4.470 0.001 0.000 0.238 139 S C 1.426 176.077 174.600 0.084 0.000 0.998 139 S CA 0.525 58.770 58.200 0.076 0.000 0.957 139 S CB -0.258 62.975 63.200 0.054 0.000 0.764 139 S HN 0.651 nan 8.310 nan 0.000 0.514 140 W N 2.608 123.903 121.300 -0.009 0.000 2.413 140 W HA -0.044 4.617 4.660 0.001 0.000 0.315 140 W C 1.827 178.344 176.519 -0.004 0.000 1.186 140 W CA 0.947 58.286 57.345 -0.010 0.000 1.326 140 W CB -0.445 29.008 29.460 -0.012 0.000 1.153 140 W HN 0.154 nan 8.180 nan 0.000 0.489 141 R N 0.731 121.424 120.500 0.322 0.000 2.117 141 R HA -0.216 4.125 4.340 0.001 0.000 0.243 141 R C 2.188 178.531 176.300 0.071 0.000 1.143 141 R CA 2.133 58.356 56.100 0.205 0.000 0.968 141 R CB -1.033 29.365 30.300 0.163 0.000 0.863 141 R HN 0.398 nan 8.270 nan 0.000 0.444 142 E N -0.029 120.200 120.200 0.048 0.000 2.028 142 E HA -0.149 4.201 4.350 0.001 0.000 0.190 142 E C 1.621 178.201 176.600 -0.033 0.000 0.984 142 E CA 1.534 57.949 56.400 0.025 0.000 0.800 142 E CB -0.015 29.714 29.700 0.048 0.000 0.758 142 E HN 0.402 nan 8.360 nan 0.000 0.448 143 S N -0.021 115.606 115.700 -0.121 0.000 2.447 143 S HA -0.082 4.388 4.470 0.001 0.000 0.233 143 S C 1.771 176.258 174.600 -0.188 0.000 1.006 143 S CA 0.828 58.912 58.200 -0.193 0.000 0.957 143 S CB -0.064 62.960 63.200 -0.295 0.000 0.773 143 S HN 0.042 nan 8.310 nan 0.000 0.507 144 K N 1.714 121.986 120.400 -0.213 0.000 2.155 144 K HA 0.071 4.391 4.320 0.001 0.000 0.203 144 K C 1.633 178.228 176.600 -0.008 0.000 1.052 144 K CA 1.360 57.563 56.287 -0.140 0.000 0.948 144 K CB -0.348 32.081 32.500 -0.118 0.000 0.728 144 K HN 0.422 nan 8.250 nan 0.000 0.448 145 D N 0.115 120.516 120.400 0.002 0.000 2.149 145 D HA -0.119 4.522 4.640 0.001 0.000 0.201 145 D C 1.816 178.134 176.300 0.030 0.000 0.972 145 D CA 0.615 54.632 54.000 0.027 0.000 0.835 145 D CB 0.022 40.843 40.800 0.035 0.000 0.966 145 D HN 0.101 nan 8.370 nan 0.000 0.476 146 L N 0.401 121.639 121.223 0.025 0.000 2.044 146 L HA -0.177 4.163 4.340 0.001 0.000 0.205 146 L C 2.521 179.404 176.870 0.022 0.000 1.075 146 L CA 1.316 56.175 54.840 0.032 0.000 0.747 146 L CB -0.281 41.794 42.059 0.027 0.000 0.903 146 L HN 0.079 nan 8.230 nan 0.000 0.435 147 H N -0.880 118.138 119.070 -0.085 0.000 2.352 147 H HA -0.216 4.341 4.556 0.001 0.000 0.299 147 H C 2.494 177.807 175.328 -0.025 0.000 1.097 147 H CA 2.177 58.170 56.048 -0.093 0.000 1.311 147 H CB -0.030 29.622 29.762 -0.184 0.000 1.377 147 H HN 0.318 nan 8.280 nan 0.000 0.504 148 S N -0.447 115.231 115.700 -0.038 0.000 2.348 148 S HA -0.216 4.255 4.470 0.001 0.000 0.221 148 S C 2.219 176.791 174.600 -0.047 0.000 1.033 148 S CA 1.738 59.906 58.200 -0.053 0.000 1.010 148 S CB -0.393 62.821 63.200 0.024 0.000 0.891 148 S HN 0.564 nan 8.310 nan 0.000 0.442 149 K N 0.293 120.691 120.400 -0.004 0.000 2.032 149 K HA -0.031 4.290 4.320 0.001 0.000 0.209 149 K C 2.151 178.779 176.600 0.046 0.000 1.048 149 K CA 1.640 57.942 56.287 0.026 0.000 0.927 149 K CB -0.292 32.231 32.500 0.039 0.000 0.712 149 K HN 0.429 nan 8.250 nan 0.000 0.441 150 L N 0.304 121.556 121.223 0.049 0.000 2.217 150 L HA -0.083 4.257 4.340 0.001 0.000 0.211 150 L C 2.356 179.305 176.870 0.133 0.000 1.107 150 L CA 0.678 55.618 54.840 0.167 0.000 0.783 150 L CB -0.216 41.971 42.059 0.214 0.000 0.919 150 L HN 0.182 nan 8.230 nan 0.000 0.442 151 S N 0.389 116.044 115.700 -0.074 0.000 2.399 151 S HA -0.168 4.302 4.470 0.001 0.000 0.231 151 S C 1.909 176.509 174.600 -0.000 0.000 1.022 151 S CA 1.470 59.601 58.200 -0.115 0.000 0.983 151 S CB -0.066 62.951 63.200 -0.304 0.000 0.803 151 S HN 0.504 nan 8.310 nan 0.000 0.480 152 K N 1.176 121.584 120.400 0.013 0.000 2.155 152 K HA 0.013 4.333 4.320 0.001 0.000 0.203 152 K C 1.440 178.078 176.600 0.063 0.000 1.052 152 K CA 1.212 57.521 56.287 0.036 0.000 0.948 152 K CB -0.323 32.198 32.500 0.034 0.000 0.728 152 K HN 0.116 nan 8.250 nan 0.000 0.448 153 N N 1.924 120.678 118.700 0.090 0.000 2.058 153 N HA -0.126 4.615 4.740 0.001 0.000 0.191 153 N C 2.007 177.543 175.510 0.045 0.000 1.037 153 N CA 1.860 54.976 53.050 0.111 0.000 0.848 153 N CB -0.544 38.066 38.487 0.205 0.000 1.021 153 N HN 0.403 nan 8.380 nan 0.000 0.422 154 A N 0.748 123.560 122.820 -0.013 0.000 2.024 154 A HA 0.010 4.331 4.320 0.001 0.000 0.220 154 A C 2.303 179.882 177.584 -0.008 0.000 1.164 154 A CA 1.902 53.846 52.037 -0.155 0.000 0.643 154 A CB -0.624 18.234 19.000 -0.237 0.000 0.806 154 A HN 0.351 nan 8.150 nan 0.000 0.451 155 A N -0.564 122.281 122.820 0.043 0.000 1.897 155 A HA 0.023 4.343 4.320 0.001 0.000 0.215 155 A C 2.422 180.020 177.584 0.023 0.000 1.181 155 A CA 1.755 53.785 52.037 -0.010 0.000 0.620 155 A CB -0.780 18.220 19.000 -0.001 0.000 0.821 155 A HN 0.455 nan 8.150 nan 0.000 0.443 156 S N 0.435 116.197 115.700 0.103 0.000 2.351 156 S HA -0.192 4.279 4.470 0.001 0.000 0.220 156 S C 1.824 176.642 174.600 0.364 0.000 1.035 156 S CA 1.697 60.063 58.200 0.277 0.000 1.031 156 S CB -0.659 62.696 63.200 0.257 0.000 0.928 156 S HN 0.534 nan 8.310 nan 0.000 0.433 157 I N 1.414 122.083 120.570 0.164 0.000 2.151 157 I HA -0.250 3.921 4.170 0.001 0.000 0.243 157 I C 2.756 178.912 176.117 0.065 0.000 1.080 157 I CA 1.634 62.989 61.300 0.092 0.000 1.339 157 I CB -0.433 37.533 38.000 -0.057 0.000 1.039 157 I HN 0.263 nan 8.210 nan 0.000 0.409 158 E N 0.485 120.678 120.200 -0.011 0.000 2.110 158 E HA -0.289 4.061 4.350 0.001 0.000 0.193 158 E C 2.063 178.616 176.600 -0.078 0.000 0.988 158 E CA 1.567 57.912 56.400 -0.092 0.000 0.804 158 E CB -0.226 29.311 29.700 -0.272 0.000 0.745 158 E HN 0.554 nan 8.360 nan 0.000 0.458 159 H N -0.834 118.151 119.070 -0.141 0.000 2.321 159 H HA -0.107 4.450 4.556 0.001 0.000 0.300 159 H C -0.010 175.151 175.328 -0.279 0.000 1.087 159 H CA 1.470 57.370 56.048 -0.245 0.000 1.319 159 H CB -0.405 29.157 29.762 -0.333 0.000 1.379 159 H HN 0.167 nan 8.280 nan 0.000 0.501 160 Y N 1.410 121.551 120.300 -0.264 0.000 2.532 160 Y HA 0.114 4.665 4.550 0.001 0.000 0.337 160 Y C 1.457 177.248 175.900 -0.182 0.000 1.274 160 Y CA 0.224 58.154 58.100 -0.283 0.000 1.817 160 Y CB 0.024 38.403 38.460 -0.136 0.000 1.769 160 Y HN 0.326 nan 8.280 nan 0.000 0.447 161 S N -0.668 114.948 115.700 -0.139 0.000 2.517 161 S HA 0.100 4.570 4.470 0.001 0.000 0.214 161 S C 1.255 175.817 174.600 -0.064 0.000 0.991 161 S CA 0.085 58.236 58.200 -0.083 0.000 0.906 161 S CB 0.481 63.620 63.200 -0.102 0.000 0.789 161 S HN 0.651 nan 8.310 nan 0.000 0.513 162 K N 0.772 121.124 120.400 -0.081 0.000 2.788 162 K HA 0.317 4.638 4.320 0.001 0.000 0.247 162 K C -1.076 175.513 176.600 -0.018 0.000 1.667 162 K CA -0.200 56.056 56.287 -0.052 0.000 0.923 162 K CB 0.692 33.151 32.500 -0.070 0.000 2.066 162 K HN 0.180 nan 8.250 nan 0.000 0.357 163 N N 0.890 119.570 118.700 -0.033 0.000 2.452 163 N HA 0.311 5.051 4.740 0.001 0.000 0.277 163 N C -1.810 173.705 175.510 0.009 0.000 1.078 163 N CA -0.595 52.471 53.050 0.026 0.000 0.947 163 N CB 1.874 40.369 38.487 0.014 0.000 1.655 163 N HN 0.312 nan 8.380 nan 0.000 0.490 164 N N 0.019 118.798 118.700 0.132 0.000 3.277 164 N HA 0.106 4.847 4.740 0.001 0.000 0.278 164 N C -1.084 174.575 175.510 0.248 0.000 1.544 164 N CA -0.559 52.556 53.050 0.109 0.000 0.869 164 N CB 1.060 39.459 38.487 -0.147 0.000 1.584 164 N HN 0.387 nan 8.380 nan 0.000 0.564 165 E N 1.274 121.581 120.200 0.179 0.000 2.875 165 E HA -0.245 4.105 4.350 0.001 0.000 0.268 165 E C -0.613 176.042 176.600 0.092 0.000 0.799 165 E CA 0.600 57.061 56.400 0.102 0.000 1.007 165 E CB -1.061 28.650 29.700 0.017 0.000 0.779 165 E HN 0.390 nan 8.360 nan 0.000 0.463 166 N N 1.249 120.005 118.700 0.094 0.000 2.580 166 N HA -0.239 4.501 4.740 0.001 0.000 0.301 166 N C 0.443 176.011 175.510 0.095 0.000 1.276 166 N CA 0.827 53.936 53.050 0.099 0.000 0.711 166 N CB -0.035 38.529 38.487 0.128 0.000 0.978 166 N HN 0.442 nan 8.380 nan 0.000 0.538 167 S N 0.557 116.271 115.700 0.024 0.000 2.751 167 S HA -0.168 4.302 4.470 0.001 0.000 0.248 167 S C 1.684 176.228 174.600 -0.093 0.000 0.979 167 S CA 0.652 58.789 58.200 -0.106 0.000 0.987 167 S CB -0.540 62.628 63.200 -0.054 0.000 0.777 167 S HN 0.677 nan 8.310 nan 0.000 0.544 168 S N 0.322 116.027 115.700 0.007 0.000 2.515 168 S HA -0.054 4.417 4.470 0.001 0.000 0.231 168 S C 1.282 175.812 174.600 -0.116 0.000 0.987 168 S CA 0.595 58.770 58.200 -0.041 0.000 0.936 168 S CB -0.573 62.606 63.200 -0.035 0.000 0.766 168 S HN 0.725 nan 8.310 nan 0.000 0.528 169 H N 0.714 119.661 119.070 -0.205 0.000 2.431 169 H HA 0.313 4.870 4.556 0.001 0.000 0.295 169 H C 1.832 176.988 175.328 -0.285 0.000 1.038 169 H CA 0.891 56.813 56.048 -0.210 0.000 1.360 169 H CB -0.379 29.259 29.762 -0.207 0.000 1.433 169 H HN 0.318 nan 8.280 nan 0.000 0.536 170 L N 1.005 122.014 121.223 -0.357 0.000 2.353 170 L HA -0.104 4.237 4.340 0.001 0.000 0.220 170 L C 1.875 178.667 176.870 -0.130 0.000 1.133 170 L CA 1.654 56.294 54.840 -0.333 0.000 0.798 170 L CB -0.265 41.554 42.059 -0.399 0.000 0.922 170 L HN 0.295 nan 8.230 nan 0.000 0.445 171 E N -1.403 118.734 120.200 -0.105 0.000 2.127 171 E HA -0.123 4.228 4.350 0.001 0.000 0.191 171 E C 1.904 178.484 176.600 -0.033 0.000 0.964 171 E CA 0.177 56.545 56.400 -0.054 0.000 0.832 171 E CB 0.077 29.745 29.700 -0.053 0.000 0.790 171 E HN 0.360 nan 8.360 nan 0.000 0.465 172 E N 0.608 120.774 120.200 -0.058 0.000 2.077 172 E HA -0.154 4.197 4.350 0.001 0.000 0.193 172 E C 1.906 178.514 176.600 0.013 0.000 0.989 172 E CA 1.085 57.461 56.400 -0.040 0.000 0.800 172 E CB -0.213 29.430 29.700 -0.095 0.000 0.746 172 E HN 0.310 nan 8.360 nan 0.000 0.452 173 A N 1.117 123.950 122.820 0.021 0.000 1.908 173 A HA -0.221 4.099 4.320 0.001 0.000 0.218 173 A C 2.229 179.889 177.584 0.127 0.000 1.181 173 A CA 2.074 54.155 52.037 0.074 0.000 0.627 173 A CB -0.442 18.595 19.000 0.062 0.000 0.818 173 A HN 0.109 nan 8.150 nan 0.000 0.445 174 R N -0.273 120.282 120.500 0.091 0.000 2.115 174 R HA -0.009 4.332 4.340 0.001 0.000 0.230 174 R C 2.258 178.673 176.300 0.192 0.000 1.111 174 R CA 1.677 57.866 56.100 0.148 0.000 0.976 174 R CB -0.502 29.843 30.300 0.074 0.000 0.870 174 R HN 0.548 nan 8.270 nan 0.000 0.445 175 R N -0.290 120.276 120.500 0.110 0.000 2.066 175 R HA -0.090 4.250 4.340 0.001 0.000 0.232 175 R C 2.144 178.500 176.300 0.094 0.000 1.131 175 R CA 1.624 57.773 56.100 0.082 0.000 0.955 175 R CB -0.151 30.171 30.300 0.037 0.000 0.851 175 R HN 0.332 nan 8.270 nan 0.000 0.432 176 Q N -0.224 119.639 119.800 0.105 0.000 2.061 176 Q HA -0.262 4.078 4.340 0.001 0.000 0.204 176 Q C 1.855 177.938 176.000 0.139 0.000 0.984 176 Q CA 1.756 57.620 55.803 0.102 0.000 0.846 176 Q CB -0.382 28.421 28.738 0.108 0.000 0.902 176 Q HN 0.558 nan 8.270 nan 0.000 0.421 177 W N 1.862 123.182 121.300 0.034 0.000 2.333 177 W HA -0.228 4.432 4.660 0.000 0.000 0.316 177 W C 0.941 177.491 176.519 0.053 0.000 1.215 177 W CA 1.630 59.004 57.345 0.048 0.000 1.278 177 W CB -0.183 29.305 29.460 0.047 0.000 1.154 177 W HN 0.166 nan 8.180 nan 0.000 0.486 178 D N 0.122 120.569 120.400 0.078 0.000 2.219 178 D HA -0.171 4.470 4.640 0.001 0.000 0.205 178 D C 2.115 178.362 176.300 -0.088 0.000 0.970 178 D CA 1.351 55.327 54.000 -0.040 0.000 0.851 178 D CB -0.379 40.471 40.800 0.084 0.000 0.943 178 D HN 0.443 nan 8.370 nan 0.000 0.488 179 Q N -0.225 119.548 119.800 -0.046 0.000 2.187 179 Q HA -0.017 4.324 4.340 0.001 0.000 0.199 179 Q C 1.715 177.680 176.000 -0.057 0.000 0.957 179 Q CA 0.861 56.640 55.803 -0.039 0.000 0.857 179 Q CB 0.216 28.948 28.738 -0.011 0.000 0.929 179 Q HN 0.320 nan 8.270 nan 0.000 0.453 180 Q N -1.104 118.642 119.800 -0.090 0.000 2.316 180 Q HA 0.051 4.392 4.340 0.001 0.000 0.235 180 Q C 1.997 177.931 176.000 -0.110 0.000 0.863 180 Q CA 0.550 56.325 55.803 -0.047 0.000 0.939 180 Q CB 0.691 29.433 28.738 0.007 0.000 1.108 180 Q HN 0.273 nan 8.270 nan 0.000 0.522 181 S N 1.522 116.987 115.700 -0.391 0.000 2.387 181 S HA -0.114 4.356 4.470 0.001 0.000 0.230 181 S C -0.983 173.566 174.600 -0.086 0.000 1.035 181 S CA 1.104 59.006 58.200 -0.497 0.000 1.014 181 S CB -1.466 60.932 63.200 -1.336 0.000 0.836 181 S HN 0.154 nan 8.310 nan 0.000 0.466 182 P HA -0.115 nan 4.420 nan 0.000 0.215 182 P C 1.337 178.730 177.300 0.154 0.000 1.153 182 P CA 1.121 64.249 63.100 0.046 0.000 0.853 182 P CB -0.205 31.505 31.700 0.015 0.000 0.788 183 Y N 0.287 120.590 120.300 0.004 0.000 2.263 183 Y HA -0.096 4.454 4.550 0.000 0.000 0.292 183 Y C 2.062 177.980 175.900 0.029 0.000 1.130 183 Y CA 0.810 58.918 58.100 0.014 0.000 1.179 183 Y CB -1.073 37.377 38.460 -0.016 0.000 0.998 183 Y HN -0.223 nan 8.280 nan 0.000 0.532 184 L N -0.584 120.584 121.223 -0.093 0.000 2.046 184 L HA -0.190 4.151 4.340 0.001 0.000 0.208 184 L C 2.003 178.762 176.870 -0.184 0.000 1.077 184 L CA 1.916 56.634 54.840 -0.204 0.000 0.747 184 L CB -1.151 40.824 42.059 -0.139 0.000 0.896 184 L HN 0.185 nan 8.230 nan 0.000 0.432 185 F N 0.157 120.086 119.950 -0.034 0.000 2.234 185 F HA -0.150 4.378 4.527 0.001 0.000 0.299 185 F C 2.451 178.311 175.800 0.100 0.000 1.087 185 F CA 1.527 59.607 58.000 0.134 0.000 1.340 185 F CB -0.259 38.827 39.000 0.145 0.000 1.031 185 F HN 0.191 nan 8.300 nan 0.000 0.500 186 E N 0.248 120.514 120.200 0.109 0.000 2.077 186 E HA -0.207 4.143 4.350 0.001 0.000 0.193 186 E C 2.259 178.813 176.600 -0.077 0.000 0.989 186 E CA 1.124 57.536 56.400 0.021 0.000 0.800 186 E CB -0.235 29.482 29.700 0.028 0.000 0.746 186 E HN 0.395 nan 8.360 nan 0.000 0.452 187 L N 0.058 121.158 121.223 -0.205 0.000 2.027 187 L HA -0.166 4.174 4.340 0.001 0.000 0.206 187 L C 2.378 179.209 176.870 -0.066 0.000 1.074 187 L CA 0.808 55.529 54.840 -0.199 0.000 0.745 187 L CB -0.454 41.403 42.059 -0.337 0.000 0.898 187 L HN 0.179 nan 8.230 nan 0.000 0.433 188 F N 1.340 121.151 119.950 -0.232 0.000 2.063 188 F HA -0.332 4.196 4.527 0.000 0.000 0.298 188 F C 2.547 178.323 175.800 -0.040 0.000 1.109 188 F CA 2.301 60.193 58.000 -0.181 0.000 1.212 188 F CB -0.514 38.306 39.000 -0.299 0.000 0.973 188 F HN 0.163 nan 8.300 nan 0.000 0.480 189 E N -0.954 119.106 120.200 -0.233 0.000 2.106 189 E HA -0.173 4.177 4.350 0.001 0.000 0.192 189 E C 2.064 178.526 176.600 -0.230 0.000 0.984 189 E CA 1.681 57.752 56.400 -0.547 0.000 0.806 189 E CB -0.189 29.169 29.700 -0.571 0.000 0.750 189 E HN 0.446 nan 8.360 nan 0.000 0.458 190 T N 1.265 115.757 114.554 -0.102 0.000 2.684 190 T HA -0.155 4.195 4.350 0.001 0.000 0.267 190 T C 1.868 176.575 174.700 0.013 0.000 1.036 190 T CA 1.425 63.508 62.100 -0.028 0.000 1.148 190 T CB -0.195 68.650 68.868 -0.038 0.000 0.863 190 T HN 0.196 nan 8.240 nan 0.000 0.436 191 I N 1.087 121.658 120.570 0.003 0.000 2.179 191 I HA -0.181 3.989 4.170 0.001 0.000 0.242 191 I C 2.559 178.709 176.117 0.055 0.000 1.088 191 I CA 1.310 62.654 61.300 0.073 0.000 1.357 191 I CB -0.366 37.706 38.000 0.120 0.000 1.051 191 I HN 0.157 nan 8.210 nan 0.000 0.409 192 D N 0.193 120.566 120.400 -0.046 0.000 2.144 192 D HA -0.218 4.423 4.640 0.001 0.000 0.199 192 D C 2.113 178.349 176.300 -0.106 0.000 0.984 192 D CA 1.501 55.448 54.000 -0.089 0.000 0.834 192 D CB -0.119 40.559 40.800 -0.204 0.000 0.955 192 D HN 0.325 nan 8.370 nan 0.000 0.465 193 Y N 0.591 120.805 120.300 -0.143 0.000 2.200 193 Y HA -0.166 4.384 4.550 0.000 0.000 0.290 193 Y C 2.269 178.124 175.900 -0.074 0.000 1.137 193 Y CA 1.312 59.342 58.100 -0.118 0.000 1.163 193 Y CB -0.015 38.362 38.460 -0.138 0.000 0.988 193 Y HN 0.010 nan 8.280 nan 0.000 0.518 194 N N 0.169 118.942 118.700 0.122 0.000 2.142 194 N HA -0.165 4.575 4.740 0.001 0.000 0.186 194 N C 1.785 177.307 175.510 0.021 0.000 1.023 194 N CA 1.719 54.806 53.050 0.063 0.000 0.852 194 N CB -0.412 38.105 38.487 0.051 0.000 0.998 194 N HN 0.422 nan 8.380 nan 0.000 0.424 195 R N 0.777 121.286 120.500 0.014 0.000 2.115 195 R HA 0.084 4.425 4.340 0.001 0.000 0.230 195 R C 1.989 178.251 176.300 -0.064 0.000 1.111 195 R CA 0.931 57.017 56.100 -0.023 0.000 0.976 195 R CB -0.907 29.395 30.300 0.004 0.000 0.870 195 R HN 0.156 nan 8.270 nan 0.000 0.445 196 L N 0.605 121.793 121.223 -0.058 0.000 2.056 196 L HA -0.098 4.243 4.340 0.001 0.000 0.207 196 L C 1.814 178.644 176.870 -0.066 0.000 1.078 196 L CA 1.395 56.184 54.840 -0.085 0.000 0.749 196 L CB -0.498 41.490 42.059 -0.118 0.000 0.901 196 L HN 0.280 nan 8.230 nan 0.000 0.433 197 D N -0.679 119.711 120.400 -0.017 0.000 2.144 197 D HA -0.128 4.513 4.640 0.001 0.000 0.200 197 D C 2.097 178.371 176.300 -0.043 0.000 0.978 197 D CA 1.415 55.411 54.000 -0.005 0.000 0.833 197 D CB 0.125 40.945 40.800 0.034 0.000 0.961 197 D HN 0.249 nan 8.370 nan 0.000 0.470 198 T N 1.491 116.010 114.554 -0.058 0.000 2.652 198 T HA -0.117 4.233 4.350 0.001 0.000 0.267 198 T C 2.270 176.888 174.700 -0.137 0.000 1.039 198 T CA 0.694 62.743 62.100 -0.084 0.000 1.153 198 T CB -0.321 68.495 68.868 -0.087 0.000 0.863 198 T HN 0.115 nan 8.240 nan 0.000 0.428 199 L N 0.761 121.869 121.223 -0.193 0.000 2.012 199 L HA -0.158 4.182 4.340 0.001 0.000 0.210 199 L C 2.708 179.445 176.870 -0.222 0.000 1.073 199 L CA 1.616 56.267 54.840 -0.316 0.000 0.748 199 L CB -0.554 41.234 42.059 -0.451 0.000 0.891 199 L HN 0.243 nan 8.230 nan 0.000 0.431 200 K N 0.177 120.496 120.400 -0.135 0.000 2.032 200 K HA -0.215 4.105 4.320 0.001 0.000 0.209 200 K C 1.992 178.564 176.600 -0.048 0.000 1.048 200 K CA 1.745 57.991 56.287 -0.068 0.000 0.927 200 K CB -0.046 32.433 32.500 -0.035 0.000 0.712 200 K HN 0.296 nan 8.250 nan 0.000 0.441 201 N N 0.678 119.347 118.700 -0.053 0.000 2.120 201 N HA -0.151 4.589 4.740 0.001 0.000 0.188 201 N C 1.978 177.463 175.510 -0.043 0.000 1.024 201 N CA 1.431 54.460 53.050 -0.035 0.000 0.852 201 N CB -0.644 37.824 38.487 -0.033 0.000 1.003 201 N HN 0.311 nan 8.380 nan 0.000 0.424 202 C N 1.056 120.299 119.300 -0.094 0.000 2.413 202 C HA -0.031 4.430 4.460 0.001 0.000 0.276 202 C C 2.808 177.733 174.990 -0.108 0.000 1.236 202 C CA 0.507 59.444 59.018 -0.134 0.000 1.735 202 C CB -0.750 26.850 27.740 -0.232 0.000 2.031 202 C HN 0.422 nan 8.230 nan 0.000 0.474 203 M N 0.246 119.794 119.600 -0.087 0.000 2.117 203 M HA -0.063 4.417 4.480 0.001 0.000 0.262 203 M C 2.112 178.523 176.300 0.184 0.000 1.065 203 M CA 1.573 56.922 55.300 0.082 0.000 1.114 203 M CB -1.437 31.221 32.600 0.098 0.000 1.361 203 M HN 0.382 nan 8.290 nan 0.000 0.408 204 L N -0.872 120.402 121.223 0.086 0.000 2.046 204 L HA -0.209 4.132 4.340 0.001 0.000 0.208 204 L C 2.689 179.608 176.870 0.082 0.000 1.077 204 L CA 1.151 56.035 54.840 0.073 0.000 0.747 204 L CB -0.500 41.581 42.059 0.037 0.000 0.896 204 L HN 0.237 nan 8.230 nan 0.000 0.432 205 R N -0.784 119.763 120.500 0.079 0.000 2.105 205 R HA -0.228 4.112 4.340 0.001 0.000 0.239 205 R C 2.158 178.570 176.300 0.187 0.000 1.135 205 R CA 1.833 57.991 56.100 0.095 0.000 0.967 205 R CB -0.456 29.879 30.300 0.059 0.000 0.861 205 R HN 0.252 nan 8.270 nan 0.000 0.442 206 F N 1.425 121.412 119.950 0.061 0.000 2.051 206 F HA -0.227 4.300 4.527 0.001 0.000 0.296 206 F C 2.086 178.058 175.800 0.286 0.000 1.122 206 F CA 1.515 59.617 58.000 0.170 0.000 1.201 206 F CB -0.524 38.552 39.000 0.126 0.000 0.978 206 F HN -0.073 nan 8.300 nan 0.000 0.472 207 Q N 0.433 120.114 119.800 -0.198 0.000 2.061 207 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 207 Q C 2.334 178.283 176.000 -0.086 0.000 0.984 207 Q CA 2.444 58.089 55.803 -0.264 0.000 0.846 207 Q CB -1.259 27.427 28.738 -0.086 0.000 0.902 207 Q HN 0.468 nan 8.270 nan 0.000 0.421 208 T N 0.999 115.551 114.554 -0.003 0.000 2.684 208 T HA -0.149 4.202 4.350 0.001 0.000 0.267 208 T C 2.029 176.755 174.700 0.043 0.000 1.036 208 T CA 1.976 64.083 62.100 0.011 0.000 1.148 208 T CB -0.289 68.598 68.868 0.032 0.000 0.863 208 T HN 0.553 nan 8.240 nan 0.000 0.436 209 S N 1.402 117.186 115.700 0.140 0.000 2.383 209 S HA -0.087 4.383 4.470 0.001 0.000 0.227 209 S C 1.867 176.556 174.600 0.149 0.000 1.026 209 S CA 0.728 59.070 58.200 0.236 0.000 0.981 209 S CB -0.836 62.618 63.200 0.423 0.000 0.818 209 S HN 0.397 nan 8.310 nan 0.000 0.472 210 F N 2.769 122.653 119.950 -0.111 0.000 2.134 210 F HA 0.057 4.584 4.527 0.001 0.000 0.299 210 F C 2.716 178.353 175.800 -0.272 0.000 1.097 210 F CA 0.960 58.673 58.000 -0.478 0.000 1.264 210 F CB -1.158 37.590 39.000 -0.420 0.000 1.001 210 F HN 0.327 nan 8.300 nan 0.000 0.479 211 S N -0.098 115.445 115.700 -0.261 0.000 2.382 211 S HA -0.185 4.286 4.470 0.001 0.000 0.228 211 S C 1.801 176.271 174.600 -0.216 0.000 1.027 211 S CA 1.710 59.723 58.200 -0.311 0.000 0.991 211 S CB -0.523 62.565 63.200 -0.186 0.000 0.823 211 S HN 0.455 nan 8.310 nan 0.000 0.469 212 D N -0.212 120.121 120.400 -0.112 0.000 2.117 212 D HA -0.085 4.556 4.640 0.001 0.000 0.198 212 D C 1.581 177.828 176.300 -0.088 0.000 0.982 212 D CA 1.173 55.131 54.000 -0.071 0.000 0.828 212 D CB -0.645 40.155 40.800 0.001 0.000 0.967 212 D HN 0.586 nan 8.370 nan 0.000 0.464 213 Y N 1.711 121.885 120.300 -0.210 0.000 2.081 213 Y HA -0.245 4.305 4.550 0.001 0.000 0.280 213 Y C 2.197 177.973 175.900 -0.205 0.000 1.163 213 Y CA 1.559 59.535 58.100 -0.206 0.000 1.135 213 Y CB -0.569 37.670 38.460 -0.368 0.000 0.970 213 Y HN -0.078 nan 8.280 nan 0.000 0.498 214 L N -0.886 120.139 121.223 -0.330 0.000 2.042 214 L HA -0.235 4.106 4.340 0.001 0.000 0.210 214 L C 2.469 179.149 176.870 -0.317 0.000 1.076 214 L CA 1.228 55.838 54.840 -0.383 0.000 0.749 214 L CB -0.793 41.020 42.059 -0.409 0.000 0.893 214 L HN 0.314 nan 8.230 nan 0.000 0.432 215 L N 0.265 121.338 121.223 -0.250 0.000 2.017 215 L HA -0.212 4.128 4.340 0.001 0.000 0.208 215 L C 2.317 179.079 176.870 -0.180 0.000 1.073 215 L CA 1.795 56.525 54.840 -0.184 0.000 0.745 215 L CB -0.709 41.265 42.059 -0.141 0.000 0.894 215 L HN 0.288 nan 8.230 nan 0.000 0.432 216 N N -1.456 117.125 118.700 -0.198 0.000 2.216 216 N HA -0.113 4.627 4.740 0.001 0.000 0.183 216 N C 1.681 177.061 175.510 -0.217 0.000 1.017 216 N CA 1.691 54.636 53.050 -0.175 0.000 0.861 216 N CB -0.567 37.834 38.487 -0.143 0.000 0.986 216 N HN 0.363 nan 8.380 nan 0.000 0.428 217 T N 0.277 114.627 114.554 -0.340 0.000 2.867 217 T HA -0.047 4.304 4.350 0.001 0.000 0.268 217 T C 1.880 176.452 174.700 -0.213 0.000 1.057 217 T CA 1.246 63.148 62.100 -0.329 0.000 1.136 217 T CB -0.330 68.214 68.868 -0.540 0.000 0.874 217 T HN 0.275 nan 8.240 nan 0.000 0.466 218 T N 2.264 116.698 114.554 -0.199 0.000 2.708 218 T HA -0.078 4.273 4.350 0.001 0.000 0.266 218 T C 2.108 176.738 174.700 -0.117 0.000 1.037 218 T CA 0.832 62.847 62.100 -0.141 0.000 1.146 218 T CB -0.095 68.694 68.868 -0.132 0.000 0.865 218 T HN 0.263 nan 8.240 nan 0.000 0.435 219 K N 1.185 121.514 120.400 -0.117 0.000 2.020 219 K HA -0.140 4.181 4.320 0.001 0.000 0.212 219 K C 2.305 178.846 176.600 -0.098 0.000 1.050 219 K CA 1.567 57.796 56.287 -0.096 0.000 0.929 219 K CB -0.628 31.818 32.500 -0.089 0.000 0.714 219 K HN 0.339 nan 8.250 nan 0.000 0.443 220 E N 1.070 121.205 120.200 -0.109 0.000 2.097 220 E HA -0.193 4.157 4.350 0.001 0.000 0.196 220 E C 2.112 178.640 176.600 -0.120 0.000 1.000 220 E CA 1.435 57.770 56.400 -0.109 0.000 0.804 220 E CB -0.570 29.066 29.700 -0.108 0.000 0.740 220 E HN 0.313 nan 8.360 nan 0.000 0.454 221 C N 0.318 119.549 119.300 -0.114 0.000 2.425 221 C HA -0.083 4.378 4.460 0.001 0.000 0.277 221 C C 2.510 177.436 174.990 -0.105 0.000 1.280 221 C CA 1.338 60.292 59.018 -0.106 0.000 1.744 221 C CB -1.024 26.666 27.740 -0.084 0.000 1.989 221 C HN 0.525 nan 8.230 nan 0.000 0.491 222 E N 0.335 120.479 120.200 -0.093 0.000 2.047 222 E HA -0.155 4.196 4.350 0.001 0.000 0.191 222 E C 2.424 178.970 176.600 -0.090 0.000 0.987 222 E CA 2.330 58.683 56.400 -0.078 0.000 0.799 222 E CB -0.162 29.499 29.700 -0.066 0.000 0.752 222 E HN 0.867 nan 8.360 nan 0.000 0.449 223 T N -1.835 112.658 114.554 -0.102 0.000 2.737 223 T HA -0.127 4.223 4.350 0.001 0.000 0.265 223 T C 2.025 176.624 174.700 -0.167 0.000 1.038 223 T CA 1.322 63.358 62.100 -0.107 0.000 1.144 223 T CB -0.767 68.043 68.868 -0.096 0.000 0.866 223 T HN -0.004 nan 8.240 nan 0.000 0.434 224 V N 1.627 121.399 119.914 -0.237 0.000 2.324 224 V HA -0.186 3.935 4.120 0.001 0.000 0.250 224 V C 2.744 178.524 176.094 -0.524 0.000 1.060 224 V CA 2.389 64.420 62.300 -0.448 0.000 1.042 224 V CB -0.856 30.689 31.823 -0.462 0.000 0.650 224 V HN 0.494 nan 8.190 nan 0.000 0.450 225 M N 0.099 119.541 119.600 -0.263 0.000 2.086 225 M HA -0.169 4.312 4.480 0.001 0.000 0.261 225 M C 2.123 178.402 176.300 -0.035 0.000 1.067 225 M CA 2.333 57.574 55.300 -0.098 0.000 1.116 225 M CB -0.845 31.735 32.600 -0.033 0.000 1.348 225 M HN 0.345 nan 8.290 nan 0.000 0.407 226 T N 0.841 115.360 114.554 -0.058 0.000 2.684 226 T HA -0.174 4.176 4.350 0.001 0.000 0.267 226 T C 1.791 176.500 174.700 0.015 0.000 1.036 226 T CA 1.847 63.938 62.100 -0.014 0.000 1.148 226 T CB -0.251 68.600 68.868 -0.028 0.000 0.863 226 T HN 0.453 nan 8.240 nan 0.000 0.436 227 K N 0.348 120.724 120.400 -0.039 0.000 2.026 227 K HA -0.007 4.313 4.320 0.001 0.000 0.208 227 K C 2.142 178.868 176.600 0.210 0.000 1.048 227 K CA 1.275 57.580 56.287 0.029 0.000 0.929 227 K CB -0.424 32.039 32.500 -0.062 0.000 0.713 227 K HN 0.404 nan 8.250 nan 0.000 0.439 228 F N 1.402 121.385 119.950 0.054 0.000 2.126 228 F HA -0.218 4.310 4.527 0.001 0.000 0.299 228 F C 2.251 178.126 175.800 0.125 0.000 1.096 228 F CA 0.465 58.515 58.000 0.084 0.000 1.255 228 F CB -0.215 38.813 39.000 0.046 0.000 0.997 228 F HN -0.021 nan 8.300 nan 0.000 0.479 229 L N -0.369 121.020 121.223 0.275 0.000 2.201 229 L HA -0.173 4.168 4.340 0.001 0.000 0.212 229 L C 2.612 179.567 176.870 0.142 0.000 1.105 229 L CA 0.785 55.727 54.840 0.170 0.000 0.775 229 L CB -0.678 41.446 42.059 0.107 0.000 0.913 229 L HN 0.085 nan 8.230 nan 0.000 0.440 230 A N -0.349 122.567 122.820 0.160 0.000 2.067 230 A HA -0.104 4.216 4.320 0.001 0.000 0.217 230 A C 0.930 178.612 177.584 0.163 0.000 1.156 230 A CA -0.059 52.055 52.037 0.128 0.000 0.683 230 A CB -0.385 18.683 19.000 0.112 0.000 0.808 230 A HN 0.263 nan 8.150 nan 0.000 0.455 231 F N 1.684 121.686 119.950 0.088 0.000 2.529 231 F HA 0.353 4.880 4.527 0.001 0.000 0.365 231 F C -0.203 175.625 175.800 0.046 0.000 1.102 231 F CA -0.434 57.609 58.000 0.072 0.000 1.271 231 F CB 0.572 39.622 39.000 0.084 0.000 1.120 231 F HN 0.038 nan 8.300 nan 0.000 0.579 232 E N 8.004 127.707 120.200 -0.829 0.000 2.220 232 E HA 0.221 4.572 4.350 0.001 0.000 0.256 232 E C -2.016 174.055 176.600 -0.882 0.000 0.881 232 E CA -1.912 54.067 56.400 -0.702 0.000 0.766 232 E CB 1.618 31.149 29.700 -0.282 0.000 1.187 232 E HN 0.361 nan 8.360 nan 0.000 0.419 233 P HA -0.251 nan 4.420 nan 0.000 0.218 233 P C 1.396 178.582 177.300 -0.191 0.000 1.154 233 P CA 1.260 64.120 63.100 -0.401 0.000 0.872 233 P CB 0.512 32.098 31.700 -0.189 0.000 0.790 234 Q N -0.480 119.221 119.800 -0.165 0.000 2.112 234 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 234 Q C 2.322 178.295 176.000 -0.046 0.000 0.987 234 Q CA 1.986 57.743 55.803 -0.076 0.000 0.858 234 Q CB -1.070 27.627 28.738 -0.069 0.000 0.905 234 Q HN 0.170 nan 8.270 nan 0.000 0.420 235 S N 0.189 115.839 115.700 -0.084 0.000 2.356 235 S HA -0.202 4.269 4.470 0.001 0.000 0.223 235 S C 1.768 176.398 174.600 0.049 0.000 1.032 235 S CA 1.695 59.884 58.200 -0.019 0.000 1.005 235 S CB -0.153 63.030 63.200 -0.029 0.000 0.867 235 S HN 0.423 nan 8.310 nan 0.000 0.449 236 E N 1.101 121.341 120.200 0.067 0.000 2.150 236 E HA -0.060 4.291 4.350 0.001 0.000 0.193 236 E C 1.851 178.549 176.600 0.163 0.000 0.985 236 E CA 1.082 57.578 56.400 0.161 0.000 0.814 236 E CB -0.452 29.395 29.700 0.245 0.000 0.752 236 E HN 0.482 nan 8.360 nan 0.000 0.466 237 I N 1.551 122.186 120.570 0.109 0.000 2.142 237 I HA -0.245 3.925 4.170 0.001 0.000 0.240 237 I C 1.607 177.827 176.117 0.172 0.000 1.078 237 I CA 1.610 62.989 61.300 0.132 0.000 1.343 237 I CB -1.189 36.852 38.000 0.069 0.000 1.046 237 I HN 0.209 nan 8.210 nan 0.000 0.405 238 D N 0.293 120.760 120.400 0.112 0.000 2.117 238 D HA -0.194 4.446 4.640 0.001 0.000 0.197 238 D C 2.259 178.630 176.300 0.119 0.000 0.987 238 D CA 0.846 54.906 54.000 0.099 0.000 0.829 238 D CB -0.393 40.443 40.800 0.060 0.000 0.961 238 D HN 0.226 nan 8.370 nan 0.000 0.460 239 R N 0.311 120.889 120.500 0.130 0.000 2.105 239 R HA -0.158 4.183 4.340 0.001 0.000 0.239 239 R C 2.193 178.601 176.300 0.181 0.000 1.135 239 R CA 0.866 57.043 56.100 0.128 0.000 0.967 239 R CB -0.780 29.593 30.300 0.121 0.000 0.861 239 R HN 0.242 nan 8.270 nan 0.000 0.442 240 F N 1.110 121.130 119.950 0.116 0.000 2.163 240 F HA 0.026 4.554 4.527 0.001 0.000 0.297 240 F C 2.234 178.150 175.800 0.194 0.000 1.094 240 F CA 1.247 59.359 58.000 0.187 0.000 1.290 240 F CB -0.432 38.670 39.000 0.171 0.000 1.017 240 F HN 0.108 nan 8.300 nan 0.000 0.483 241 A N 0.850 123.771 122.820 0.168 0.000 1.883 241 A HA -0.228 4.092 4.320 0.001 0.000 0.217 241 A C 2.259 179.839 177.584 -0.007 0.000 1.186 241 A CA 2.102 54.175 52.037 0.060 0.000 0.624 241 A CB -0.675 18.393 19.000 0.113 0.000 0.822 241 A HN 0.480 nan 8.150 nan 0.000 0.444 242 K N -0.623 119.794 120.400 0.029 0.000 1.984 242 K HA -0.119 4.201 4.320 0.001 0.000 0.209 242 K C 1.676 178.296 176.600 0.032 0.000 1.046 242 K CA 1.350 57.654 56.287 0.028 0.000 0.934 242 K CB -0.407 32.115 32.500 0.037 0.000 0.717 242 K HN 0.319 nan 8.250 nan 0.000 0.438 243 D N 0.991 121.420 120.400 0.048 0.000 2.133 243 D HA -0.160 4.481 4.640 0.001 0.000 0.195 243 D C 1.861 178.320 176.300 0.266 0.000 0.997 243 D CA 1.521 55.601 54.000 0.132 0.000 0.840 243 D CB -0.242 40.606 40.800 0.079 0.000 0.947 243 D HN 0.253 nan 8.370 nan 0.000 0.452 244 A N 0.672 123.529 122.820 0.062 0.000 1.930 244 A HA -0.143 4.177 4.320 0.001 0.000 0.217 244 A C 2.260 179.892 177.584 0.080 0.000 1.175 244 A CA 2.090 54.127 52.037 0.001 0.000 0.627 244 A CB -0.628 18.059 19.000 -0.521 0.000 0.815 244 A HN 0.315 nan 8.150 nan 0.000 0.443 245 S N -0.585 115.128 115.700 0.023 0.000 2.469 245 S HA -0.189 4.281 4.470 0.001 0.000 0.238 245 S C 1.639 176.259 174.600 0.033 0.000 0.998 245 S CA 1.433 59.652 58.200 0.032 0.000 0.957 245 S CB -0.361 62.852 63.200 0.020 0.000 0.764 245 S HN 0.707 nan 8.310 nan 0.000 0.514 246 Q N -1.187 118.644 119.800 0.051 0.000 2.384 246 Q HA 0.288 4.629 4.340 0.001 0.000 0.207 246 Q C -0.547 175.465 176.000 0.021 0.000 0.904 246 Q CA 0.032 55.857 55.803 0.037 0.000 0.933 246 Q CB 0.306 29.077 28.738 0.055 0.000 1.077 246 Q HN 0.701 nan 8.270 nan 0.000 0.522 247 Y N 1.395 121.604 120.300 -0.152 0.000 2.361 247 Y HA 0.241 4.792 4.550 0.001 0.000 0.332 247 Y C -0.438 175.168 175.900 -0.490 0.000 1.101 247 Y CA -1.183 56.702 58.100 -0.357 0.000 1.137 247 Y CB 0.972 39.102 38.460 -0.550 0.000 1.207 247 Y HN -0.110 nan 8.280 nan 0.000 0.463 248 N N 4.722 122.891 118.700 -0.885 0.000 2.420 248 N HA 0.121 4.861 4.740 0.001 0.000 0.249 248 N C -0.498 174.697 175.510 -0.525 0.000 1.033 248 N CA -0.275 52.460 53.050 -0.525 0.000 0.944 248 N CB 0.358 38.612 38.487 -0.388 0.000 1.113 248 N HN 0.625 nan 8.380 nan 0.000 0.502 249 F N 1.440 121.391 119.950 0.001 0.000 2.773 249 F HA 0.151 4.678 4.527 0.001 0.000 0.304 249 F C 1.420 177.258 175.800 0.062 0.000 1.129 249 F CA 0.057 58.130 58.000 0.122 0.000 1.378 249 F CB -0.038 39.017 39.000 0.091 0.000 1.095 249 F HN 0.539 nan 8.300 nan 0.000 0.565 250 Q N 0.000 119.870 119.800 0.116 0.000 2.315 250 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 250 Q CA 0.000 55.849 55.803 0.076 0.000 1.022 250 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481