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 1fpf_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.535 175.510 0.042 0.000 1.280 9 N CA 0.000 53.069 53.050 0.032 0.000 0.885 9 N CB 0.000 38.506 38.487 0.032 0.000 1.341 10 I N 1.556 122.153 120.570 0.044 0.000 2.836 10 I HA 0.070 nan 4.170 nan 0.000 0.285 10 I C -1.101 175.064 176.117 0.079 0.000 1.174 10 I CA -0.201 61.133 61.300 0.057 0.000 1.405 10 I CB 1.030 39.061 38.000 0.050 0.000 1.385 10 I HN -0.088 8.144 8.210 0.038 0.000 0.594 11 V N 6.356 126.334 119.914 0.106 0.000 2.409 11 V HA 0.287 nan 4.120 nan 0.000 0.290 11 V C -0.962 175.244 176.094 0.187 0.000 1.017 11 V CA -0.672 61.721 62.300 0.154 0.000 0.841 11 V CB 1.046 32.987 31.823 0.196 0.000 1.003 11 V HN 0.490 8.739 8.190 0.097 0.000 0.426 12 T N 3.540 118.192 114.554 0.163 0.000 2.918 12 T HA 0.562 nan 4.350 nan 0.000 0.283 12 T C 0.550 175.322 174.700 0.119 0.000 1.001 12 T CA -1.157 61.033 62.100 0.150 0.000 1.041 12 T CB 2.079 71.005 68.868 0.096 0.000 1.028 12 T HN -0.013 8.311 8.240 0.139 0.000 0.511 13 L N 1.761 122.974 121.223 -0.016 0.000 2.042 13 L HA -0.269 nan 4.340 nan 0.000 0.210 13 L C 1.144 177.951 176.870 -0.105 0.000 1.076 13 L CA 3.717 58.343 54.840 -0.355 0.000 0.749 13 L CB -0.299 41.374 42.059 -0.643 0.000 0.893 13 L HN 0.575 8.753 8.230 0.074 0.096 0.432 14 T N 0.007 114.546 114.554 -0.025 0.000 2.720 14 T HA -0.409 nan 4.350 nan 0.000 0.268 14 T C 2.093 176.813 174.700 0.032 0.000 1.037 14 T CA 4.873 66.972 62.100 -0.002 0.000 1.144 14 T CB -0.707 68.166 68.868 0.009 0.000 0.864 14 T HN 0.176 8.411 8.240 0.002 0.006 0.444 15 R N 2.294 122.835 120.500 0.069 0.000 2.066 15 R HA -0.253 nan 4.340 nan 0.000 0.232 15 R C 1.505 177.876 176.300 0.117 0.000 1.131 15 R CA 2.688 58.837 56.100 0.082 0.000 0.955 15 R CB -0.538 29.819 30.300 0.095 0.000 0.851 15 R HN -0.702 7.613 8.270 0.075 0.000 0.432 16 F N 0.093 120.052 119.950 0.015 0.000 2.095 16 F HA -0.383 nan 4.527 nan 0.000 0.298 16 F C 1.767 177.568 175.800 0.001 0.000 1.104 16 F CA 3.944 61.970 58.000 0.043 0.000 1.232 16 F CB 0.065 39.146 39.000 0.135 0.000 0.987 16 F HN -0.062 8.412 8.300 0.289 0.000 0.475 17 V N -0.154 119.868 119.914 0.181 0.000 2.261 17 V HA -0.559 nan 4.120 nan 0.000 0.246 17 V C 1.788 177.843 176.094 -0.065 0.000 1.047 17 V CA 4.885 67.206 62.300 0.035 0.000 1.015 17 V CB -0.750 31.082 31.823 0.015 0.000 0.642 17 V HN 0.330 8.661 8.190 0.235 0.000 0.446 18 M N -0.504 119.074 119.600 -0.037 0.000 2.080 18 M HA -0.470 nan 4.480 nan 0.000 0.260 18 M C 1.707 177.968 176.300 -0.065 0.000 1.068 18 M CA 2.802 58.077 55.300 -0.042 0.000 1.109 18 M CB -0.535 32.054 32.600 -0.019 0.000 1.342 18 M HN -0.409 7.878 8.290 -0.005 0.000 0.405 19 E N -0.974 119.176 120.200 -0.083 0.000 2.038 19 E HA -0.486 nan 4.350 nan 0.000 0.195 19 E C 2.270 178.779 176.600 -0.152 0.000 1.000 19 E CA 3.471 59.808 56.400 -0.104 0.000 0.803 19 E CB -0.173 29.462 29.700 -0.109 0.000 0.750 19 E HN 0.137 8.459 8.360 -0.063 0.000 0.448 20 Q N -2.286 117.359 119.800 -0.257 0.000 2.135 20 Q HA -0.270 nan 4.340 nan 0.000 0.204 20 Q C 3.125 179.048 176.000 -0.129 0.000 0.981 20 Q CA 2.451 58.104 55.803 -0.251 0.000 0.856 20 Q CB -0.386 28.125 28.738 -0.379 0.000 0.902 20 Q HN 0.102 8.171 8.270 -0.335 0.000 0.425 21 G N -1.926 106.814 108.800 -0.100 0.000 2.443 21 G HA2 -0.315 nan 3.960 nan 0.000 0.219 21 G HA3 -0.315 nan 3.960 nan 0.000 0.219 21 G C 0.986 175.861 174.900 -0.041 0.000 1.131 21 G CA 1.408 46.475 45.100 -0.055 0.000 0.775 21 G HN 0.394 8.521 8.290 -0.113 0.095 0.547 22 R N 1.429 121.900 120.500 -0.049 0.000 2.062 22 R HA -0.249 nan 4.340 nan 0.000 0.229 22 R C 2.986 179.267 176.300 -0.033 0.000 1.128 22 R CA 3.383 59.462 56.100 -0.035 0.000 0.960 22 R CB -0.169 30.110 30.300 -0.034 0.000 0.855 22 R HN -0.149 7.945 8.270 -0.066 0.137 0.432 23 K N -0.429 119.943 120.400 -0.046 0.000 2.211 23 K HA -0.268 nan 4.320 nan 0.000 0.204 23 K C 1.410 177.995 176.600 -0.025 0.000 1.047 23 K CA 2.735 58.999 56.287 -0.038 0.000 0.935 23 K CB -0.316 32.152 32.500 -0.052 0.000 0.728 23 K HN 0.008 8.219 8.250 -0.064 0.000 0.452 24 A N -4.087 118.719 122.820 -0.024 0.000 2.275 24 A HA 0.042 nan 4.320 nan 0.000 0.212 24 A C -0.632 176.954 177.584 0.002 0.000 1.201 24 A CA -0.565 51.468 52.037 -0.007 0.000 0.843 24 A CB 0.023 19.022 19.000 -0.003 0.000 0.873 24 A HN -0.688 7.299 8.150 -0.035 0.142 0.492 25 R N -3.497 117.001 120.500 -0.003 0.000 3.264 25 R HA -0.338 nan 4.340 nan 0.000 0.251 25 R C -0.025 176.282 176.300 0.012 0.000 0.971 25 R CA 0.008 56.109 56.100 0.003 0.000 0.658 25 R CB -2.440 27.863 30.300 0.005 0.000 1.095 25 R HN -0.198 7.880 8.270 -0.011 0.185 0.443 26 G N -1.460 107.348 108.800 0.013 0.000 2.476 26 G HA2 0.081 nan 3.960 nan 0.000 0.286 26 G HA3 0.081 nan 3.960 nan 0.000 0.286 26 G C 0.547 175.462 174.900 0.026 0.000 1.177 26 G CA -0.443 44.675 45.100 0.029 0.000 0.870 26 G HN -0.542 7.750 8.290 0.003 0.000 0.528 27 T N -3.424 111.153 114.554 0.039 0.000 3.163 27 T HA -0.019 nan 4.350 nan 0.000 0.260 27 T C 1.327 176.043 174.700 0.028 0.000 1.156 27 T CA 0.127 62.245 62.100 0.030 0.000 1.072 27 T CB -0.528 68.362 68.868 0.037 0.000 0.937 27 T HN 0.355 8.628 8.240 0.054 0.000 0.528 28 G N 1.482 110.299 108.800 0.028 0.000 2.157 28 G HA2 -0.337 nan 3.960 nan 0.000 0.248 28 G HA3 -0.337 nan 3.960 nan 0.000 0.248 28 G C 0.308 175.225 174.900 0.028 0.000 0.979 28 G CA 0.006 45.115 45.100 0.015 0.000 0.650 28 G HN -0.122 8.116 8.290 0.033 0.072 0.529 29 E N 0.515 120.756 120.200 0.069 0.000 2.076 29 E HA -0.236 nan 4.350 nan 0.000 0.190 29 E C 0.873 177.502 176.600 0.048 0.000 0.979 29 E CA 2.301 58.767 56.400 0.110 0.000 0.807 29 E CB -0.013 29.811 29.700 0.207 0.000 0.761 29 E HN -0.358 8.002 8.360 0.083 0.050 0.454 30 M N -1.000 118.597 119.600 -0.005 0.000 2.132 30 M HA -0.252 nan 4.480 nan 0.000 0.263 30 M C 1.146 177.344 176.300 -0.170 0.000 1.065 30 M CA 4.169 59.315 55.300 -0.257 0.000 1.122 30 M CB -0.577 31.864 32.600 -0.265 0.000 1.365 30 M HN 0.239 8.580 8.290 0.085 0.000 0.411 31 T N 0.977 115.479 114.554 -0.086 0.000 2.665 31 T HA -0.430 nan 4.350 nan 0.000 0.268 31 T C 2.437 177.092 174.700 -0.074 0.000 1.035 31 T CA 4.754 66.810 62.100 -0.073 0.000 1.151 31 T CB -1.019 67.822 68.868 -0.044 0.000 0.862 31 T HN 0.083 8.292 8.240 -0.051 0.000 0.438 32 Q N 0.425 120.194 119.800 -0.051 0.000 2.084 32 Q HA -0.287 nan 4.340 nan 0.000 0.202 32 Q C 2.289 178.246 176.000 -0.072 0.000 0.978 32 Q CA 2.928 58.708 55.803 -0.038 0.000 0.844 32 Q CB -0.571 28.171 28.738 0.006 0.000 0.898 32 Q HN -0.573 7.677 8.270 -0.032 0.000 0.426 33 L N 0.868 122.027 121.223 -0.107 0.000 1.989 33 L HA -0.316 nan 4.340 nan 0.000 0.211 33 L C 1.905 178.652 176.870 -0.205 0.000 1.071 33 L CA 3.160 57.903 54.840 -0.162 0.000 0.749 33 L CB -0.395 41.512 42.059 -0.253 0.000 0.890 33 L HN -0.435 7.660 8.230 -0.103 0.074 0.431 34 L N -3.035 118.064 121.223 -0.207 0.000 2.131 34 L HA -0.520 nan 4.340 nan 0.000 0.210 34 L C 2.199 178.952 176.870 -0.194 0.000 1.092 34 L CA 3.391 58.099 54.840 -0.220 0.000 0.759 34 L CB -0.978 40.980 42.059 -0.169 0.000 0.903 34 L HN 0.389 8.502 8.230 -0.195 0.000 0.435 35 N N -0.469 118.149 118.700 -0.137 0.000 2.270 35 N HA -0.272 nan 4.740 nan 0.000 0.181 35 N C 2.326 177.773 175.510 -0.106 0.000 1.016 35 N CA 3.209 56.196 53.050 -0.105 0.000 0.870 35 N CB 0.006 38.455 38.487 -0.064 0.000 0.979 35 N HN -0.027 8.167 8.380 -0.121 0.114 0.431 36 S N 1.418 117.046 115.700 -0.121 0.000 2.368 36 S HA -0.227 nan 4.470 nan 0.000 0.224 36 S C 1.810 176.308 174.600 -0.171 0.000 1.029 36 S CA 3.789 61.916 58.200 -0.121 0.000 0.988 36 S CB -0.148 62.979 63.200 -0.121 0.000 0.838 36 S HN -0.026 8.110 8.310 -0.123 0.100 0.462 37 L N 1.649 122.721 121.223 -0.251 0.000 1.994 37 L HA -0.257 nan 4.340 nan 0.000 0.208 37 L C 1.585 178.309 176.870 -0.244 0.000 1.071 37 L CA 2.866 57.498 54.840 -0.348 0.000 0.745 37 L CB -0.845 40.872 42.059 -0.569 0.000 0.892 37 L HN -0.075 7.925 8.230 -0.254 0.078 0.431 38 C N -1.343 117.832 119.300 -0.210 0.000 2.401 38 C HA -0.498 nan 4.460 nan 0.000 0.276 38 C C 1.797 176.807 174.990 0.033 0.000 1.233 38 C CA 4.188 63.144 59.018 -0.103 0.000 1.753 38 C CB -1.970 25.704 27.740 -0.110 0.000 2.029 38 C HN -0.209 7.880 8.230 -0.235 0.000 0.478 39 T N 1.937 116.482 114.554 -0.016 0.000 2.746 39 T HA -0.378 nan 4.350 nan 0.000 0.267 39 T C 1.882 176.580 174.700 -0.004 0.000 1.039 39 T CA 5.213 67.314 62.100 0.001 0.000 1.142 39 T CB -0.490 68.363 68.868 -0.026 0.000 0.866 39 T HN -0.394 7.801 8.240 -0.061 0.008 0.444 40 A N 0.893 123.686 122.820 -0.045 0.000 1.898 40 A HA -0.175 nan 4.320 nan 0.000 0.216 40 A C 1.873 179.463 177.584 0.010 0.000 1.181 40 A CA 3.172 55.179 52.037 -0.051 0.000 0.620 40 A CB -0.824 18.102 19.000 -0.122 0.000 0.819 40 A HN -0.259 7.749 8.150 -0.082 0.092 0.442 41 V N -0.487 119.462 119.914 0.059 0.000 2.343 41 V HA -0.513 nan 4.120 nan 0.000 0.247 41 V C 2.164 178.395 176.094 0.230 0.000 1.051 41 V CA 4.725 67.143 62.300 0.195 0.000 1.036 41 V CB -0.986 30.959 31.823 0.203 0.000 0.654 41 V HN 0.171 8.366 8.190 0.009 0.000 0.451 42 K N -1.024 119.492 120.400 0.193 0.000 2.097 42 K HA -0.371 nan 4.320 nan 0.000 0.206 42 K C 2.121 178.732 176.600 0.018 0.000 1.049 42 K CA 3.749 60.096 56.287 0.100 0.000 0.933 42 K CB -0.293 32.238 32.500 0.052 0.000 0.717 42 K HN -0.177 8.192 8.250 0.197 0.000 0.442 43 A N -0.660 122.163 122.820 0.005 0.000 1.930 43 A HA -0.163 nan 4.320 nan 0.000 0.217 43 A C 2.202 179.745 177.584 -0.068 0.000 1.175 43 A CA 2.925 54.943 52.037 -0.032 0.000 0.627 43 A CB -0.758 18.224 19.000 -0.031 0.000 0.815 43 A HN -0.446 7.710 8.150 0.022 0.008 0.443 44 I N -1.764 118.761 120.570 -0.076 0.000 2.286 44 I HA -0.523 nan 4.170 nan 0.000 0.245 44 I C 1.673 177.558 176.117 -0.386 0.000 1.104 44 I CA 3.844 65.034 61.300 -0.183 0.000 1.397 44 I CB -0.230 37.703 38.000 -0.112 0.000 1.072 44 I HN -0.145 7.966 8.210 -0.020 0.087 0.417 45 S N -0.304 115.197 115.700 -0.331 0.000 2.353 45 S HA -0.386 nan 4.470 nan 0.000 0.222 45 S C 1.974 176.453 174.600 -0.202 0.000 1.035 45 S CA 4.344 62.342 58.200 -0.336 0.000 1.025 45 S CB -0.332 62.877 63.200 0.015 0.000 0.902 45 S HN 0.298 8.432 8.310 -0.117 0.106 0.440 46 T N 3.749 118.232 114.554 -0.119 0.000 2.720 46 T HA -0.373 nan 4.350 nan 0.000 0.268 46 T C 1.489 176.138 174.700 -0.086 0.000 1.037 46 T CA 4.847 66.898 62.100 -0.082 0.000 1.144 46 T CB -0.556 68.277 68.868 -0.058 0.000 0.864 46 T HN -0.466 7.716 8.240 -0.097 0.000 0.444 47 A N 0.327 123.083 122.820 -0.107 0.000 1.898 47 A HA -0.149 nan 4.320 nan 0.000 0.216 47 A C 2.457 179.983 177.584 -0.097 0.000 1.181 47 A CA 3.004 54.989 52.037 -0.087 0.000 0.620 47 A CB -0.832 18.117 19.000 -0.085 0.000 0.819 47 A HN -0.448 7.627 8.150 -0.125 0.000 0.442 48 V N -0.105 119.706 119.914 -0.171 0.000 2.287 48 V HA -0.383 nan 4.120 nan 0.000 0.248 48 V C 2.279 178.327 176.094 -0.077 0.000 1.053 48 V CA 3.544 65.751 62.300 -0.156 0.000 1.027 48 V CB -0.465 31.166 31.823 -0.321 0.000 0.646 48 V HN 0.212 8.253 8.190 -0.248 0.000 0.447 49 R N -2.195 118.261 120.500 -0.073 0.000 2.357 49 R HA -0.094 nan 4.340 nan 0.000 0.202 49 R C -0.377 175.913 176.300 -0.016 0.000 1.047 49 R CA -0.005 56.077 56.100 -0.030 0.000 1.034 49 R CB -0.054 30.231 30.300 -0.025 0.000 0.875 49 R HN -0.070 8.136 8.270 -0.107 0.000 0.473 50 K N -6.515 113.875 120.400 -0.016 0.000 3.299 50 K HA -0.412 nan 4.320 nan 0.000 0.284 50 K C -0.798 175.814 176.600 0.019 0.000 1.235 50 K CA 0.188 56.480 56.287 0.008 0.000 0.833 50 K CB -3.236 29.276 32.500 0.019 0.000 1.330 50 K HN -0.270 7.749 8.250 -0.034 0.211 0.510 51 A N -0.703 122.122 122.820 0.007 0.000 2.488 51 A HA 0.033 nan 4.320 nan 0.000 0.249 51 A C 0.935 178.546 177.584 0.044 0.000 1.083 51 A CA 1.767 53.815 52.037 0.019 0.000 0.768 51 A CB -0.355 18.645 19.000 0.000 0.000 1.017 51 A HN -0.515 7.629 8.150 -0.010 0.000 0.496 52 G N 3.120 111.971 108.800 0.085 0.000 2.179 52 G HA2 -0.384 nan 3.960 nan 0.000 0.260 52 G HA3 -0.384 nan 3.960 nan 0.000 0.260 52 G C 1.063 176.076 174.900 0.187 0.000 0.977 52 G CA 0.033 45.230 45.100 0.162 0.000 0.641 52 G HN 0.319 8.656 8.290 0.079 0.000 0.533 53 I N 1.685 122.337 120.570 0.138 0.000 2.335 53 I HA -0.439 nan 4.170 nan 0.000 0.251 53 I C -0.057 176.211 176.117 0.251 0.000 1.129 53 I CA 2.776 64.187 61.300 0.185 0.000 1.402 53 I CB -0.329 37.772 38.000 0.168 0.000 1.069 53 I HN -0.461 7.743 8.210 0.100 0.065 0.424 54 A N -0.965 121.947 122.820 0.152 0.000 1.986 54 A HA -0.419 nan 4.320 nan 0.000 0.220 54 A C 1.940 179.522 177.584 -0.003 0.000 1.171 54 A CA 2.968 55.048 52.037 0.071 0.000 0.640 54 A CB -1.121 17.847 19.000 -0.053 0.000 0.811 54 A HN 0.321 8.524 8.150 0.118 0.018 0.451 55 H N -2.055 117.059 119.070 0.072 0.000 2.423 55 H HA -0.202 nan 4.556 nan 0.000 0.297 55 H C 2.820 178.140 175.328 -0.012 0.000 1.075 55 H CA 4.006 60.071 56.048 0.027 0.000 1.342 55 H CB -0.083 29.685 29.762 0.010 0.000 1.395 55 H HN -0.311 7.940 8.280 0.212 0.156 0.530 56 L N -0.855 120.400 121.223 0.053 0.000 2.217 56 L HA -0.277 nan 4.340 nan 0.000 0.211 56 L C 1.149 177.810 176.870 -0.348 0.000 1.107 56 L CA 2.370 57.119 54.840 -0.152 0.000 0.783 56 L CB -0.120 41.795 42.059 -0.239 0.000 0.919 56 L HN -0.311 7.887 8.230 0.120 0.104 0.442 57 Y N -3.745 116.552 120.300 -0.004 0.000 2.496 57 Y HA -0.013 nan 4.550 nan 0.000 0.313 57 Y C 0.682 176.561 175.900 -0.035 0.000 1.184 57 Y CA -0.456 57.632 58.100 -0.020 0.000 1.275 57 Y CB -1.274 37.171 38.460 -0.024 0.000 1.103 57 Y HN -0.699 7.537 8.280 0.114 0.113 0.513 58 G N -0.170 108.627 108.800 -0.006 0.000 2.338 58 G HA2 -0.333 nan 3.960 nan 0.000 0.296 58 G HA3 -0.333 nan 3.960 nan 0.000 0.296 58 G C 0.445 175.331 174.900 -0.024 0.000 1.040 58 G CA 0.244 45.337 45.100 -0.011 0.000 1.004 58 G HN -0.515 7.562 8.290 -0.042 0.188 0.509 59 I N 1.060 121.579 120.570 -0.085 0.000 3.078 59 I HA -0.091 nan 4.170 nan 0.000 0.296 59 I C -1.163 174.898 176.117 -0.094 0.000 1.195 59 I CA -1.838 59.393 61.300 -0.115 0.000 1.542 59 I CB -1.263 36.605 38.000 -0.219 0.000 1.414 59 I HN -0.696 7.441 8.210 -0.123 0.000 0.598 60 A N 1.884 124.683 122.820 -0.035 0.000 2.573 60 A HA -0.218 nan 4.320 nan 0.000 0.229 60 A C -0.369 177.229 177.584 0.023 0.000 1.216 60 A CA 1.215 53.252 52.037 0.000 0.000 1.085 60 A CB 0.107 19.107 19.000 0.001 0.000 0.956 60 A HN -0.337 7.718 8.150 -0.027 0.079 0.465 73 L N 1.861 123.087 121.223 0.005 0.000 2.189 73 L HA -0.205 nan 4.340 nan 0.000 0.214 73 L C 0.209 177.085 176.870 0.009 0.000 1.097 73 L CA 2.283 57.123 54.840 0.000 0.000 0.764 73 L CB -0.630 41.429 42.059 -0.000 0.000 0.900 73 L HN -0.028 8.207 8.230 0.008 0.000 0.436 74 D N -4.706 115.705 120.400 0.018 0.000 2.354 74 D HA -0.067 nan 4.640 nan 0.000 0.209 74 D C 2.021 178.338 176.300 0.027 0.000 1.015 74 D CA 2.087 56.105 54.000 0.030 0.000 0.867 74 D CB -0.920 39.900 40.800 0.034 0.000 0.933 74 D HN 0.286 8.642 8.370 0.017 0.024 0.520 75 V N 1.242 121.166 119.914 0.017 0.000 2.379 75 V HA -0.141 nan 4.120 nan 0.000 0.243 75 V C 1.802 177.905 176.094 0.015 0.000 1.035 75 V CA 3.482 65.790 62.300 0.015 0.000 1.035 75 V CB -0.453 31.374 31.823 0.007 0.000 0.673 75 V HN -0.198 7.834 8.190 0.012 0.165 0.457 76 L N -0.798 120.429 121.223 0.006 0.000 2.012 76 L HA -0.435 nan 4.340 nan 0.000 0.210 76 L C 1.660 178.531 176.870 0.003 0.000 1.073 76 L CA 3.708 58.546 54.840 -0.002 0.000 0.748 76 L CB -0.401 41.651 42.059 -0.012 0.000 0.891 76 L HN 0.184 8.417 8.230 0.004 0.000 0.431 77 S N -1.229 114.478 115.700 0.011 0.000 2.370 77 S HA -0.489 nan 4.470 nan 0.000 0.226 77 S C 1.942 176.574 174.600 0.054 0.000 1.033 77 S CA 3.763 61.978 58.200 0.026 0.000 1.011 77 S CB -0.545 62.682 63.200 0.046 0.000 0.852 77 S HN -0.478 7.838 8.310 0.010 0.000 0.457 78 N N 0.867 119.613 118.700 0.077 0.000 2.084 78 N HA -0.256 nan 4.740 nan 0.000 0.190 78 N C 1.606 177.164 175.510 0.080 0.000 1.030 78 N CA 2.989 56.116 53.050 0.129 0.000 0.849 78 N CB -0.158 38.388 38.487 0.098 0.000 1.012 78 N HN -0.763 7.563 8.380 0.060 0.090 0.423 79 D N -0.052 120.370 120.400 0.037 0.000 2.218 79 D HA -0.230 nan 4.640 nan 0.000 0.204 79 D C 2.841 179.133 176.300 -0.013 0.000 0.976 79 D CA 3.129 57.136 54.000 0.012 0.000 0.853 79 D CB -0.292 40.510 40.800 0.003 0.000 0.939 79 D HN 0.063 8.383 8.370 0.032 0.070 0.481 80 L N -0.316 120.894 121.223 -0.022 0.000 2.049 80 L HA -0.257 nan 4.340 nan 0.000 0.203 80 L C 1.761 178.575 176.870 -0.092 0.000 1.074 80 L CA 3.373 58.184 54.840 -0.048 0.000 0.749 80 L CB 0.135 42.168 42.059 -0.043 0.000 0.907 80 L HN -0.110 7.989 8.230 -0.008 0.126 0.439 81 V N 0.150 119.987 119.914 -0.128 0.000 2.255 81 V HA -0.527 nan 4.120 nan 0.000 0.247 81 V C 2.117 178.034 176.094 -0.296 0.000 1.051 81 V CA 4.522 66.642 62.300 -0.300 0.000 1.018 81 V CB -0.857 30.638 31.823 -0.547 0.000 0.641 81 V HN -0.248 7.897 8.190 -0.075 0.000 0.445 82 I N -1.513 118.965 120.570 -0.153 0.000 2.127 82 I HA -0.667 nan 4.170 nan 0.000 0.241 82 I C 1.723 177.793 176.117 -0.078 0.000 1.075 82 I CA 4.510 65.773 61.300 -0.061 0.000 1.334 82 I CB -0.576 37.455 38.000 0.053 0.000 1.040 82 I HN 0.046 8.211 8.210 -0.075 0.000 0.405 83 N N -0.093 118.567 118.700 -0.067 0.000 2.120 83 N HA -0.235 nan 4.740 nan 0.000 0.188 83 N C 2.548 178.009 175.510 -0.081 0.000 1.024 83 N CA 3.231 56.242 53.050 -0.065 0.000 0.852 83 N CB -0.304 38.155 38.487 -0.046 0.000 1.003 83 N HN -0.712 7.635 8.380 -0.055 0.000 0.424 84 V N 0.782 120.639 119.914 -0.096 0.000 2.427 84 V HA -0.287 nan 4.120 nan 0.000 0.248 84 V C 2.411 178.435 176.094 -0.116 0.000 1.051 84 V CA 4.254 66.496 62.300 -0.097 0.000 1.048 84 V CB -0.682 31.078 31.823 -0.105 0.000 0.666 84 V HN 0.196 8.325 8.190 -0.101 0.000 0.456 85 L N -0.965 120.166 121.223 -0.153 0.000 2.072 85 L HA -0.425 nan 4.340 nan 0.000 0.205 85 L C 2.016 178.814 176.870 -0.120 0.000 1.079 85 L CA 3.305 58.054 54.840 -0.152 0.000 0.752 85 L CB -0.622 41.320 42.059 -0.196 0.000 0.906 85 L HN 0.221 8.334 8.230 -0.171 0.013 0.436 86 K N -0.201 120.123 120.400 -0.127 0.000 2.009 86 K HA -0.399 nan 4.320 nan 0.000 0.210 86 K C 2.644 179.083 176.600 -0.267 0.000 1.049 86 K CA 3.759 59.940 56.287 -0.176 0.000 0.929 86 K CB -0.182 32.224 32.500 -0.156 0.000 0.714 86 K HN 0.365 8.544 8.250 -0.117 0.000 0.440 87 S N -0.930 114.666 115.700 -0.173 0.000 2.528 87 S HA -0.200 nan 4.470 nan 0.000 0.244 87 S C 1.112 175.758 174.600 0.077 0.000 0.982 87 S CA 2.852 60.998 58.200 -0.089 0.000 0.953 87 S CB -0.714 62.489 63.200 0.004 0.000 0.754 87 S HN -0.263 7.972 8.310 -0.126 0.000 0.529 88 S N 1.054 116.764 115.700 0.016 0.000 2.489 88 S HA -0.163 nan 4.470 nan 0.000 0.228 88 S C 0.265 175.027 174.600 0.269 0.000 0.995 88 S CA 1.258 59.527 58.200 0.114 0.000 0.934 88 S CB 0.885 64.092 63.200 0.011 0.000 0.771 88 S HN -0.608 7.468 8.310 -0.069 0.193 0.522 89 F N -1.903 118.048 119.950 0.001 0.000 3.057 89 F HA -0.347 nan 4.527 nan 0.000 0.287 89 F C -0.761 175.063 175.800 0.040 0.000 0.834 89 F CA 0.961 58.970 58.000 0.016 0.000 1.147 89 F CB -1.937 37.069 39.000 0.010 0.000 1.245 89 F HN -0.107 7.941 8.300 -0.177 0.146 0.509 90 A N -4.248 118.659 122.820 0.145 0.000 2.469 90 A HA 0.274 nan 4.320 nan 0.000 0.245 90 A C -1.863 175.853 177.584 0.220 0.000 1.221 90 A CA 0.048 52.201 52.037 0.193 0.000 0.946 90 A CB 1.686 20.778 19.000 0.153 0.000 1.049 90 A HN -0.501 7.664 8.150 0.078 0.032 0.529 91 T N -5.560 109.061 114.554 0.112 0.000 2.924 91 T HA 0.663 nan 4.350 nan 0.000 0.291 91 T C 0.245 174.979 174.700 0.057 0.000 1.045 91 T CA -2.058 60.109 62.100 0.111 0.000 1.015 91 T CB 2.871 71.783 68.868 0.073 0.000 1.103 91 T HN -0.481 7.789 8.240 0.050 0.000 0.496 92 C N -1.545 117.792 119.300 0.062 0.000 3.480 92 C HA 0.560 nan 4.460 nan 0.000 0.480 92 C C -1.035 173.978 174.990 0.038 0.000 1.410 92 C CA -0.355 58.681 59.018 0.031 0.000 2.172 92 C CB 1.856 29.606 27.740 0.017 0.000 3.162 92 C HN 0.771 9.056 8.230 0.091 0.000 0.635 93 V N 0.914 120.867 119.914 0.066 0.000 2.686 93 V HA 0.672 nan 4.120 nan 0.000 0.306 93 V C -2.490 173.673 176.094 0.115 0.000 1.065 93 V CA -0.423 61.920 62.300 0.073 0.000 0.894 93 V CB 2.445 34.305 31.823 0.063 0.000 1.004 93 V HN -0.789 7.453 8.190 0.087 0.000 0.424 94 L N 5.421 126.714 121.223 0.116 0.000 2.341 94 L HA 0.814 nan 4.340 nan 0.000 0.278 94 L C -1.493 175.437 176.870 0.101 0.000 1.005 94 L CA -1.032 53.920 54.840 0.187 0.000 0.818 94 L CB 2.620 44.826 42.059 0.246 0.000 1.259 94 L HN 0.861 9.033 8.230 0.086 0.109 0.418 95 V N 5.524 125.468 119.914 0.050 0.000 2.407 95 V HA 0.419 nan 4.120 nan 0.000 0.291 95 V C -1.420 174.350 176.094 -0.541 0.000 1.018 95 V CA -0.626 61.608 62.300 -0.110 0.000 0.842 95 V CB 2.312 34.148 31.823 0.022 0.000 0.996 95 V HN 0.665 8.946 8.190 0.151 0.000 0.426 96 T N 8.358 122.534 114.554 -0.630 0.000 2.855 96 T HA 0.478 nan 4.350 nan 0.000 0.281 96 T C 0.278 174.532 174.700 -0.743 0.000 1.007 96 T CA -0.999 60.488 62.100 -1.021 0.000 1.009 96 T CB 1.960 70.458 68.868 -0.618 0.000 0.983 96 T HN 0.303 8.352 8.240 -0.320 0.000 0.455 97 E N 4.909 124.492 120.200 -1.029 0.000 2.153 97 E HA -0.369 nan 4.350 nan 0.000 0.194 97 E C 0.300 176.700 176.600 -0.333 0.000 0.988 97 E CA 3.005 58.936 56.400 -0.780 0.000 0.811 97 E CB 0.100 29.486 29.700 -0.523 0.000 0.746 97 E HN 0.106 7.801 8.360 -1.107 0.000 0.466 98 E N -4.253 115.785 120.200 -0.270 0.000 2.427 98 E HA -0.069 nan 4.350 nan 0.000 0.196 98 E C -0.423 176.110 176.600 -0.112 0.000 1.028 98 E CA 0.785 57.098 56.400 -0.146 0.000 0.864 98 E CB -0.019 29.631 29.700 -0.082 0.000 0.813 98 E HN 0.192 8.327 8.360 -0.338 0.022 0.514 99 D N 0.456 120.794 120.400 -0.104 0.000 2.362 99 D HA 0.237 nan 4.640 nan 0.000 0.247 99 D C -0.483 175.855 176.300 0.064 0.000 1.050 99 D CA -0.704 53.281 54.000 -0.025 0.000 0.839 99 D CB 2.306 43.101 40.800 -0.009 0.000 1.283 99 D HN -0.579 7.539 8.370 -0.146 0.164 0.477 100 K N 3.084 123.516 120.400 0.054 0.000 2.002 100 K HA -0.318 nan 4.320 nan 0.000 0.209 100 K C -0.152 176.593 176.600 0.242 0.000 1.048 100 K CA 2.618 58.981 56.287 0.126 0.000 0.930 100 K CB 0.483 33.014 32.500 0.053 0.000 0.714 100 K HN 0.451 8.712 8.250 0.018 0.000 0.438 101 N N -3.397 115.375 118.700 0.121 0.000 2.477 101 N HA 0.131 nan 4.740 nan 0.000 0.284 101 N C -1.507 174.029 175.510 0.044 0.000 1.182 101 N CA -0.958 52.135 53.050 0.071 0.000 0.949 101 N CB 0.912 39.423 38.487 0.041 0.000 1.204 101 N HN -0.619 7.809 8.380 0.081 0.000 0.526 102 A N -0.433 122.393 122.820 0.011 0.000 2.406 102 A HA 0.178 nan 4.320 nan 0.000 0.243 102 A C -0.442 177.154 177.584 0.021 0.000 1.082 102 A CA -0.057 51.984 52.037 0.006 0.000 0.786 102 A CB 0.928 19.928 19.000 -0.000 0.000 1.029 102 A HN -0.113 8.217 8.150 0.003 -0.178 0.495 103 I N 1.231 121.820 120.570 0.032 0.000 2.339 103 I HA 0.156 nan 4.170 nan 0.000 0.290 103 I C -1.156 174.981 176.117 0.034 0.000 0.994 103 I CA -0.526 60.796 61.300 0.036 0.000 1.191 103 I CB 1.829 39.861 38.000 0.054 0.000 1.343 103 I HN 0.641 8.760 8.210 0.038 0.113 0.458 104 I N 7.389 127.972 120.570 0.020 0.000 2.315 104 I HA 0.204 nan 4.170 nan 0.000 0.291 104 I C -0.254 175.865 176.117 0.004 0.000 1.006 104 I CA -2.157 59.152 61.300 0.014 0.000 1.265 104 I CB -0.613 37.392 38.000 0.008 0.000 1.387 104 I HN 0.091 8.311 8.210 0.017 0.000 0.475 105 V N 8.261 128.174 119.914 -0.001 0.000 2.811 105 V HA 0.016 nan 4.120 nan 0.000 0.302 105 V C 0.304 176.381 176.094 -0.028 0.000 1.063 105 V CA -0.215 62.070 62.300 -0.026 0.000 1.088 105 V CB 0.316 32.114 31.823 -0.043 0.000 0.982 105 V HN 0.439 8.527 8.190 0.007 0.106 0.485 106 E N 4.529 124.703 120.200 -0.042 0.000 2.413 106 E HA 0.013 nan 4.350 nan 0.000 0.263 106 E C -0.922 175.664 176.600 -0.022 0.000 1.015 106 E CA -0.495 55.888 56.400 -0.029 0.000 0.916 106 E CB -0.620 29.060 29.700 -0.033 0.000 0.947 106 E HN 0.220 8.545 8.360 -0.058 0.000 0.440 107 P HA -0.297 nan 4.420 nan 0.000 0.216 107 P C 1.512 178.835 177.300 0.037 0.000 1.150 107 P CA 2.683 65.792 63.100 0.015 0.000 0.843 107 P CB 0.124 31.834 31.700 0.017 0.000 0.787 108 E N -2.488 117.738 120.200 0.044 0.000 2.160 108 E HA -0.202 nan 4.350 nan 0.000 0.195 108 E C 0.743 177.444 176.600 0.168 0.000 0.991 108 E CA 2.360 58.823 56.400 0.105 0.000 0.810 108 E CB -0.371 29.389 29.700 0.099 0.000 0.742 108 E HN 0.575 8.929 8.360 0.026 0.021 0.466 109 K N -4.332 116.050 120.400 -0.030 0.000 2.372 109 K HA 0.148 nan 4.320 nan 0.000 0.200 109 K C -0.709 175.799 176.600 -0.154 0.000 1.022 109 K CA -0.885 55.199 56.287 -0.339 0.000 1.125 109 K CB 0.770 32.906 32.500 -0.607 0.000 0.855 109 K HN -0.480 7.601 8.250 -0.049 0.140 0.524 110 R N -0.482 120.016 120.500 -0.004 0.000 2.590 110 R HA -0.217 nan 4.340 nan 0.000 0.274 110 R C 0.024 176.368 176.300 0.072 0.000 1.061 110 R CA 1.035 57.148 56.100 0.022 0.000 1.081 110 R CB 0.507 30.821 30.300 0.023 0.000 0.984 110 R HN -0.714 7.400 8.270 0.029 0.174 0.448 111 G N 2.067 110.906 108.800 0.065 0.000 3.176 111 G HA2 0.268 nan 3.960 nan 0.000 0.272 111 G HA3 0.268 nan 3.960 nan 0.000 0.272 111 G C -1.958 172.957 174.900 0.024 0.000 1.349 111 G CA -0.691 44.465 45.100 0.094 0.000 0.953 111 G HN -0.246 7.957 8.290 0.046 0.114 0.559 112 K N -2.249 118.112 120.400 -0.064 0.000 2.387 112 K HA 0.200 nan 4.320 nan 0.000 0.198 112 K C -1.016 175.334 176.600 -0.418 0.000 1.022 112 K CA 0.493 56.621 56.287 -0.265 0.000 1.128 112 K CB 0.649 32.918 32.500 -0.386 0.000 0.853 112 K HN 0.123 8.510 8.250 -0.008 -0.141 0.523 113 Y N -1.008 119.318 120.300 0.043 0.000 2.387 113 Y HA 0.488 nan 4.550 nan 0.000 0.330 113 Y C -1.348 174.596 175.900 0.074 0.000 1.133 113 Y CA -0.652 57.483 58.100 0.058 0.000 1.152 113 Y CB 2.292 40.778 38.460 0.043 0.000 1.215 113 Y HN -0.450 7.875 8.280 0.161 0.052 0.466 114 V N 2.029 122.114 119.914 0.285 0.000 2.409 114 V HA 0.568 nan 4.120 nan 0.000 0.291 114 V C -1.559 174.698 176.094 0.272 0.000 1.020 114 V CA -0.742 61.703 62.300 0.242 0.000 0.848 114 V CB 0.802 32.771 31.823 0.244 0.000 0.990 114 V HN 0.980 9.265 8.190 0.345 0.112 0.430 115 V N 6.688 126.747 119.914 0.243 0.000 2.448 115 V HA 0.654 nan 4.120 nan 0.000 0.295 115 V C -1.468 174.833 176.094 0.345 0.000 1.025 115 V CA -1.707 60.748 62.300 0.257 0.000 0.859 115 V CB 2.241 34.182 31.823 0.196 0.000 0.988 115 V HN 0.330 8.656 8.190 0.227 0.000 0.431 116 C N 7.406 126.893 119.300 0.312 0.000 2.298 116 C HA 1.008 nan 4.460 nan 0.000 0.323 116 C C -1.351 173.854 174.990 0.359 0.000 1.284 116 C CA -1.688 57.501 59.018 0.284 0.000 1.577 116 C CB -0.303 27.601 27.740 0.272 0.000 2.249 116 C HN 0.977 9.243 8.230 0.241 0.108 0.497 117 F N 1.739 121.771 119.950 0.136 0.000 2.626 117 F HA 0.677 nan 4.527 nan 0.000 0.311 117 F C -3.034 172.740 175.800 -0.043 0.000 1.088 117 F CA -2.567 55.504 58.000 0.119 0.000 0.949 117 F CB 2.773 41.846 39.000 0.122 0.000 1.322 117 F HN 1.071 9.137 8.300 -0.390 0.000 0.461 118 D N 1.125 121.627 120.400 0.169 0.000 2.453 118 D HA 0.582 nan 4.640 nan 0.000 0.238 118 D C -0.918 175.525 176.300 0.238 0.000 1.088 118 D CA -3.839 50.193 54.000 0.053 0.000 0.854 118 D CB 2.071 42.963 40.800 0.153 0.000 1.076 118 D HN 0.339 8.799 8.370 0.329 0.107 0.533 119 P HA -0.110 nan 4.420 nan 0.000 0.216 119 P C -0.896 176.536 177.300 0.219 0.000 1.150 119 P CA 1.746 65.027 63.100 0.301 0.000 0.837 119 P CB 0.445 32.315 31.700 0.284 0.000 0.786 120 L N -1.508 119.813 121.223 0.163 0.000 2.563 120 L HA 0.110 nan 4.340 nan 0.000 0.259 120 L C -2.500 174.441 176.870 0.118 0.000 1.034 120 L CA -0.192 54.745 54.840 0.163 0.000 0.899 120 L CB 2.220 44.354 42.059 0.125 0.000 1.159 120 L HN -0.788 7.615 8.230 0.125 -0.098 0.456 121 D N 4.277 124.746 120.400 0.114 0.000 2.256 121 D HA 0.241 nan 4.640 nan 0.000 0.250 121 D C 0.257 176.592 176.300 0.060 0.000 1.093 121 D CA -0.719 53.326 54.000 0.076 0.000 0.882 121 D CB 2.114 42.949 40.800 0.058 0.000 1.185 121 D HN 0.366 8.817 8.370 0.136 0.000 0.437 122 G N 3.475 112.305 108.800 0.050 0.000 2.130 122 G HA2 -0.364 nan 3.960 nan 0.000 0.216 122 G HA3 -0.364 nan 3.960 nan 0.000 0.216 122 G C 0.651 175.582 174.900 0.052 0.000 0.999 122 G CA 0.614 45.739 45.100 0.043 0.000 0.686 122 G HN 0.399 8.721 8.290 0.052 0.000 0.515 123 S N 0.925 116.658 115.700 0.055 0.000 2.440 123 S HA -0.388 nan 4.470 nan 0.000 0.240 123 S C 1.594 176.221 174.600 0.045 0.000 1.014 123 S CA 2.756 60.986 58.200 0.051 0.000 0.980 123 S CB -0.392 62.835 63.200 0.045 0.000 0.775 123 S HN -0.107 8.237 8.310 0.056 0.000 0.499 124 S N 2.513 118.241 115.700 0.048 0.000 2.356 124 S HA -0.303 nan 4.470 nan 0.000 0.223 124 S C 1.522 176.149 174.600 0.045 0.000 1.032 124 S CA 2.499 60.728 58.200 0.048 0.000 1.005 124 S CB -0.376 62.860 63.200 0.060 0.000 0.867 124 S HN 0.085 8.383 8.310 0.051 0.043 0.449 125 N N 1.642 120.368 118.700 0.044 0.000 2.651 125 N HA -0.173 nan 4.740 nan 0.000 0.193 125 N C 1.231 176.763 175.510 0.037 0.000 1.149 125 N CA 1.864 54.936 53.050 0.037 0.000 0.933 125 N CB -0.408 38.096 38.487 0.029 0.000 0.974 125 N HN -0.468 7.939 8.380 0.046 0.000 0.448 126 I N 0.410 121.004 120.570 0.039 0.000 2.142 126 I HA -0.471 nan 4.170 nan 0.000 0.240 126 I C 1.642 177.779 176.117 0.033 0.000 1.078 126 I CA 3.918 65.241 61.300 0.038 0.000 1.343 126 I CB -0.217 37.805 38.000 0.037 0.000 1.046 126 I HN -0.551 7.468 8.210 0.041 0.215 0.405 127 D N 0.395 120.814 120.400 0.032 0.000 2.309 127 D HA -0.178 nan 4.640 nan 0.000 0.212 127 D C 0.887 177.202 176.300 0.026 0.000 0.968 127 D CA 2.671 56.689 54.000 0.030 0.000 0.882 127 D CB -0.537 40.282 40.800 0.030 0.000 0.918 127 D HN 0.112 8.502 8.370 0.034 0.000 0.503 128 C N -2.850 116.465 119.300 0.026 0.000 2.791 128 C HA 0.134 nan 4.460 nan 0.000 0.270 128 C C 0.203 175.205 174.990 0.020 0.000 1.257 128 C CA -0.211 58.820 59.018 0.022 0.000 1.699 128 C CB -0.188 27.566 27.740 0.023 0.000 1.904 128 C HN -0.637 7.458 8.230 0.029 0.152 0.603 129 L N -3.442 117.795 121.223 0.023 0.000 3.843 129 L HA -0.482 nan 4.340 nan 0.000 0.411 129 L C -0.495 176.390 176.870 0.024 0.000 1.205 129 L CA 0.448 55.302 54.840 0.023 0.000 0.945 129 L CB -2.377 39.692 42.059 0.016 0.000 1.929 129 L HN -0.119 7.939 8.230 0.026 0.188 0.934 130 V N 0.140 120.069 119.914 0.024 0.000 2.953 130 V HA 0.073 nan 4.120 nan 0.000 0.304 130 V C 0.522 176.632 176.094 0.028 0.000 1.073 130 V CA 0.125 62.436 62.300 0.018 0.000 1.064 130 V CB 1.459 33.288 31.823 0.010 0.000 1.047 130 V HN -0.557 7.625 8.190 0.026 0.025 0.478 131 S N 3.921 119.631 115.700 0.017 0.000 2.558 131 S HA 0.101 nan 4.470 nan 0.000 0.288 131 S C -1.175 173.442 174.600 0.030 0.000 1.318 131 S CA 1.321 59.537 58.200 0.027 0.000 1.056 131 S CB 0.064 63.260 63.200 -0.006 0.000 0.853 131 S HN 0.172 8.484 8.310 0.003 0.000 0.505 132 I N -3.191 117.429 120.570 0.083 0.000 3.145 132 I HA 0.984 nan 4.170 nan 0.000 0.313 132 I C -1.513 174.650 176.117 0.077 0.000 1.122 132 I CA -2.551 58.812 61.300 0.105 0.000 0.987 132 I CB 3.966 42.072 38.000 0.175 0.000 1.236 132 I HN -0.377 7.912 8.210 0.131 0.000 0.453 133 G N -1.597 107.228 108.800 0.042 0.000 2.663 133 G HA2 0.554 nan 3.960 nan 0.000 0.299 133 G HA3 0.554 nan 3.960 nan 0.000 0.299 133 G C -2.822 172.110 174.900 0.054 0.000 1.372 133 G CA -0.367 44.642 45.100 -0.152 0.000 0.781 133 G HN -0.360 7.982 8.290 0.086 0.000 0.491 134 T N 1.600 116.181 114.554 0.045 0.000 2.861 134 T HA 0.803 nan 4.350 nan 0.000 0.287 134 T C -1.105 173.729 174.700 0.224 0.000 1.003 134 T CA -0.372 61.855 62.100 0.210 0.000 0.977 134 T CB 1.768 70.816 68.868 0.300 0.000 0.996 134 T HN 0.295 8.379 8.240 -0.088 0.104 0.448 135 I N 4.807 125.521 120.570 0.241 0.000 2.509 135 I HA 0.991 nan 4.170 nan 0.000 0.293 135 I C -1.949 174.335 176.117 0.279 0.000 1.020 135 I CA -1.375 60.029 61.300 0.173 0.000 1.088 135 I CB 2.510 40.583 38.000 0.122 0.000 1.267 135 I HN 0.381 8.747 8.210 0.260 0.000 0.430 136 F N 2.507 122.543 119.950 0.143 0.000 2.619 136 F HA 0.892 nan 4.527 nan 0.000 0.308 136 F C -2.308 173.511 175.800 0.031 0.000 1.097 136 F CA -2.331 55.744 58.000 0.126 0.000 0.953 136 F CB 3.059 42.105 39.000 0.075 0.000 1.287 136 F HN 0.498 8.513 8.300 -0.474 0.000 0.446 137 G N -0.399 108.492 108.800 0.153 0.000 2.617 137 G HA2 0.785 nan 3.960 nan 0.000 0.306 137 G HA3 0.785 nan 3.960 nan 0.000 0.306 137 G C -2.890 171.969 174.900 -0.067 0.000 1.360 137 G CA -1.088 43.953 45.100 -0.099 0.000 0.983 137 G HN 0.827 9.184 8.290 0.278 0.100 0.496 138 I N 3.136 123.599 120.570 -0.179 0.000 2.436 138 I HA 0.759 nan 4.170 nan 0.000 0.289 138 I C -1.938 174.099 176.117 -0.134 0.000 1.010 138 I CA -1.067 60.190 61.300 -0.072 0.000 1.098 138 I CB 2.798 40.788 38.000 -0.018 0.000 1.266 138 I HN 0.965 9.005 8.210 -0.283 0.000 0.434 139 Y N 5.529 125.916 120.300 0.145 0.000 2.549 139 Y HA 0.580 nan 4.550 nan 0.000 0.339 139 Y C -1.709 174.304 175.900 0.189 0.000 1.053 139 Y CA -2.155 56.020 58.100 0.125 0.000 1.105 139 Y CB 3.699 42.204 38.460 0.076 0.000 1.258 139 Y HN 1.102 9.425 8.280 0.249 0.106 0.478 140 R N 1.196 121.867 120.500 0.285 0.000 2.294 140 R HA 0.409 nan 4.340 nan 0.000 0.319 140 R C -1.012 175.279 176.300 -0.016 0.000 0.984 140 R CA -1.489 54.626 56.100 0.024 0.000 0.861 140 R CB 1.743 32.048 30.300 0.008 0.000 1.104 140 R HN 0.543 8.994 8.270 0.302 0.000 0.451 141 K N 7.564 127.907 120.400 -0.095 0.000 2.436 141 K HA -0.196 nan 4.320 nan 0.000 0.282 141 K C -0.454 176.107 176.600 -0.066 0.000 1.044 141 K CA 0.987 57.236 56.287 -0.063 0.000 1.028 141 K CB 0.306 32.763 32.500 -0.072 0.000 0.919 141 K HN 0.549 8.578 8.250 -0.194 0.105 0.474 142 N N 5.862 124.532 118.700 -0.050 0.000 2.349 142 N HA -0.053 nan 4.740 nan 0.000 0.202 142 N C 0.015 175.502 175.510 -0.039 0.000 1.041 142 N CA 0.695 53.719 53.050 -0.043 0.000 0.970 142 N CB -0.025 38.438 38.487 -0.040 0.000 1.173 142 N HN 0.491 8.839 8.380 -0.052 0.000 0.493 143 S N 1.431 117.108 115.700 -0.039 0.000 2.507 143 S HA -0.006 nan 4.470 nan 0.000 0.299 143 S C 0.302 174.884 174.600 -0.030 0.000 1.214 143 S CA 0.522 58.703 58.200 -0.032 0.000 1.137 143 S CB -0.386 62.795 63.200 -0.032 0.000 1.009 143 S HN -0.098 8.185 8.310 -0.044 0.000 0.512 144 T N 9.155 123.692 114.554 -0.027 0.000 4.508 144 T HA -0.022 nan 4.350 nan 0.000 0.232 144 T C -0.656 174.033 174.700 -0.019 0.000 1.027 144 T CA 0.517 62.602 62.100 -0.025 0.000 0.999 144 T CB -1.452 67.402 68.868 -0.023 0.000 1.402 144 T HN 0.359 8.584 8.240 -0.025 0.000 1.003 145 D N 1.370 121.759 120.400 -0.018 0.000 2.569 145 D HA 0.089 nan 4.640 nan 0.000 0.266 145 D C -0.745 175.548 176.300 -0.012 0.000 1.164 145 D CA -1.641 52.350 54.000 -0.014 0.000 1.071 145 D CB 2.011 42.802 40.800 -0.015 0.000 1.183 145 D HN -0.473 7.813 8.370 -0.021 0.071 0.613 146 E N -1.022 119.173 120.200 -0.009 0.000 2.414 146 E HA 0.066 nan 4.350 nan 0.000 0.263 146 E C -0.993 175.602 176.600 -0.008 0.000 1.000 146 E CA -1.075 55.321 56.400 -0.007 0.000 0.914 146 E CB -0.545 29.152 29.700 -0.005 0.000 0.948 146 E HN 0.095 8.450 8.360 -0.009 0.000 0.444 147 P HA -0.027 nan 4.420 nan 0.000 0.268 147 P C -1.298 176.000 177.300 -0.003 0.000 1.205 147 P CA 0.028 63.125 63.100 -0.005 0.000 0.771 147 P CB 0.623 32.323 31.700 -0.001 0.000 0.858 148 S N 2.337 118.034 115.700 -0.005 0.000 2.655 148 S HA 0.149 nan 4.470 nan 0.000 0.266 148 S C 0.342 174.937 174.600 -0.008 0.000 1.149 148 S CA -1.017 57.180 58.200 -0.005 0.000 0.818 148 S CB 1.666 64.861 63.200 -0.008 0.000 1.130 148 S HN 0.243 8.819 8.310 -0.007 -0.269 0.476 149 E N 3.707 123.901 120.200 -0.010 0.000 2.086 149 E HA -0.383 nan 4.350 nan 0.000 0.200 149 E C 1.522 178.104 176.600 -0.030 0.000 1.012 149 E CA 3.581 59.970 56.400 -0.018 0.000 0.812 149 E CB -0.430 29.256 29.700 -0.022 0.000 0.743 149 E HN 0.395 8.750 8.360 -0.008 0.000 0.453 150 K N -1.213 119.168 120.400 -0.032 0.000 2.218 150 K HA -0.275 nan 4.320 nan 0.000 0.205 150 K C 2.733 179.297 176.600 -0.060 0.000 1.046 150 K CA 2.264 58.525 56.287 -0.044 0.000 0.933 150 K CB -0.499 31.980 32.500 -0.036 0.000 0.728 150 K HN -0.343 7.884 8.250 -0.025 0.008 0.454 151 D N -1.464 118.908 120.400 -0.047 0.000 2.263 151 D HA -0.185 nan 4.640 nan 0.000 0.208 151 D C 0.720 176.970 176.300 -0.084 0.000 0.971 151 D CA 2.579 56.545 54.000 -0.057 0.000 0.867 151 D CB -0.176 40.609 40.800 -0.025 0.000 0.929 151 D HN -0.043 8.147 8.370 -0.032 0.160 0.492 152 A N -3.044 119.741 122.820 -0.059 0.000 2.081 152 A HA 0.084 nan 4.320 nan 0.000 0.214 152 A C 0.714 178.213 177.584 -0.142 0.000 1.158 152 A CA 1.000 53.011 52.037 -0.043 0.000 0.724 152 A CB 0.938 19.959 19.000 0.035 0.000 0.826 152 A HN -0.040 7.925 8.150 -0.040 0.161 0.463 153 L N -0.555 120.585 121.223 -0.139 0.000 2.511 153 L HA -0.133 nan 4.340 nan 0.000 0.239 153 L C -0.797 175.951 176.870 -0.204 0.000 1.400 153 L CA -0.017 54.742 54.840 -0.136 0.000 1.226 153 L CB -2.173 39.833 42.059 -0.088 0.000 1.475 153 L HN -0.521 7.479 8.230 -0.111 0.164 0.428 154 Q N 0.644 120.223 119.800 -0.368 0.000 2.377 154 Q HA 0.428 nan 4.340 nan 0.000 0.271 154 Q C -2.359 173.498 176.000 -0.238 0.000 1.077 154 Q CA -3.798 51.750 55.803 -0.425 0.000 0.820 154 Q CB 2.561 30.795 28.738 -0.840 0.000 1.347 154 Q HN -0.229 7.722 8.270 -0.431 0.061 0.444 155 P HA -0.053 nan 4.420 nan 0.000 0.272 155 P C 0.128 177.558 177.300 0.218 0.000 1.240 155 P CA -0.389 62.745 63.100 0.057 0.000 0.791 155 P CB 1.070 32.794 31.700 0.040 0.000 0.978 156 G N -0.829 108.109 108.800 0.230 0.000 2.509 156 G HA2 -0.296 nan 3.960 nan 0.000 0.218 156 G HA3 -0.296 nan 3.960 nan 0.000 0.218 156 G C 1.520 176.581 174.900 0.268 0.000 1.124 156 G CA 1.361 46.622 45.100 0.269 0.000 0.776 156 G HN 0.661 9.044 8.290 0.156 0.000 0.547 157 R N 1.187 121.813 120.500 0.209 0.000 2.193 157 R HA -0.208 nan 4.340 nan 0.000 0.229 157 R C 1.063 177.497 176.300 0.223 0.000 1.110 157 R CA 1.655 57.869 56.100 0.191 0.000 0.988 157 R CB -0.264 30.104 30.300 0.114 0.000 0.871 157 R HN -0.319 8.006 8.270 0.167 0.045 0.458 158 N N -2.736 116.119 118.700 0.258 0.000 2.449 158 N HA -0.023 nan 4.740 nan 0.000 0.191 158 N C -0.026 175.694 175.510 0.351 0.000 1.161 158 N CA 0.056 53.271 53.050 0.274 0.000 0.863 158 N CB 0.236 38.840 38.487 0.195 0.000 0.980 158 N HN -0.501 7.890 8.380 0.278 0.155 0.458 159 L N -0.839 120.507 121.223 0.205 0.000 2.426 159 L HA -0.133 nan 4.340 nan 0.000 0.271 159 L C 0.420 177.218 176.870 -0.120 0.000 1.169 159 L CA 0.746 55.487 54.840 -0.165 0.000 0.836 159 L CB 0.470 42.142 42.059 -0.646 0.000 1.112 159 L HN -0.701 7.506 8.230 0.239 0.166 0.465 160 V N 1.397 121.239 119.914 -0.119 0.000 2.685 160 V HA -0.016 nan 4.120 nan 0.000 0.244 160 V C -0.969 175.058 176.094 -0.112 0.000 1.054 160 V CA 1.271 63.564 62.300 -0.012 0.000 1.076 160 V CB 0.328 32.214 31.823 0.105 0.000 0.725 160 V HN 0.596 8.695 8.190 -0.152 0.000 0.467 161 A N -4.948 117.718 122.820 -0.256 0.000 2.604 161 A HA 0.661 nan 4.320 nan 0.000 0.295 161 A C -3.151 174.238 177.584 -0.324 0.000 1.067 161 A CA -0.596 51.307 52.037 -0.223 0.000 0.683 161 A CB 3.223 22.205 19.000 -0.031 0.000 1.281 161 A HN -0.747 7.233 8.150 -0.283 0.000 0.407 162 A N -0.820 121.826 122.820 -0.290 0.000 2.601 162 A HA 0.974 nan 4.320 nan 0.000 0.291 162 A C -2.354 174.967 177.584 -0.438 0.000 1.075 162 A CA -0.679 51.124 52.037 -0.390 0.000 0.671 162 A CB 3.144 21.911 19.000 -0.389 0.000 1.277 162 A HN 0.376 8.433 8.150 -0.154 0.000 0.417 163 G N -2.468 105.817 108.800 -0.859 0.000 2.336 163 G HA2 0.618 nan 3.960 nan 0.000 0.286 163 G HA3 0.618 nan 3.960 nan 0.000 0.286 163 G C -3.424 171.035 174.900 -0.735 0.000 1.269 163 G CA 1.167 45.844 45.100 -0.703 0.000 0.873 163 G HN -0.043 7.607 8.290 -1.067 0.000 0.494 164 Y N -5.367 114.717 120.300 -0.361 0.000 2.677 164 Y HA 0.820 nan 4.550 nan 0.000 0.334 164 Y C -3.079 172.780 175.900 -0.067 0.000 1.196 164 Y CA -2.268 55.724 58.100 -0.180 0.000 1.059 164 Y CB 2.159 40.523 38.460 -0.160 0.000 1.315 164 Y HN 0.395 8.221 8.280 -0.758 0.000 0.455 165 A N -1.225 121.670 122.820 0.125 0.000 2.318 165 A HA 0.789 nan 4.320 nan 0.000 0.317 165 A C -2.811 174.590 177.584 -0.305 0.000 1.159 165 A CA -1.892 50.097 52.037 -0.081 0.000 0.799 165 A CB 2.017 20.977 19.000 -0.066 0.000 1.194 165 A HN 0.752 9.003 8.150 0.168 0.000 0.479 166 L N 4.223 125.273 121.223 -0.288 0.000 2.287 166 L HA 0.604 nan 4.340 nan 0.000 0.287 166 L C -2.099 174.528 176.870 -0.405 0.000 1.022 166 L CA -1.677 52.948 54.840 -0.358 0.000 0.814 166 L CB 2.724 44.642 42.059 -0.234 0.000 1.217 166 L HN 0.778 8.794 8.230 -0.175 0.110 0.420 167 Y N 6.849 127.170 120.300 0.035 0.000 2.821 167 Y HA 0.298 nan 4.550 nan 0.000 0.331 167 Y C -0.455 175.450 175.900 0.008 0.000 1.251 167 Y CA -1.691 56.426 58.100 0.029 0.000 1.494 167 Y CB -2.072 36.409 38.460 0.034 0.000 1.493 167 Y HN 0.824 8.793 8.280 -0.519 0.000 0.496 168 G N 1.313 110.153 108.800 0.067 0.000 3.271 168 G HA2 0.250 nan 3.960 nan 0.000 0.174 168 G HA3 0.250 nan 3.960 nan 0.000 0.174 168 G C 0.112 175.039 174.900 0.045 0.000 1.385 168 G CA -0.958 44.164 45.100 0.038 0.000 0.979 168 G HN -0.273 8.044 8.290 0.045 0.000 0.610 169 S N 0.048 115.764 115.700 0.027 0.000 2.447 169 S HA -0.072 nan 4.470 nan 0.000 0.233 169 S C 0.189 174.807 174.600 0.029 0.000 1.006 169 S CA 1.838 60.053 58.200 0.025 0.000 0.957 169 S CB 0.393 63.603 63.200 0.016 0.000 0.773 169 S HN 0.328 8.649 8.310 0.019 0.000 0.507 170 A N 1.141 123.981 122.820 0.033 0.000 2.566 170 A HA 0.264 nan 4.320 nan 0.000 0.292 170 A C -1.955 175.662 177.584 0.056 0.000 1.112 170 A CA -0.432 51.627 52.037 0.037 0.000 0.707 170 A CB 2.509 21.526 19.000 0.028 0.000 1.302 170 A HN -0.764 7.366 8.150 0.028 0.036 0.409 171 T N 1.736 116.340 114.554 0.082 0.000 2.806 171 T HA 0.523 nan 4.350 nan 0.000 0.290 171 T C -1.640 173.151 174.700 0.152 0.000 0.966 171 T CA 0.687 62.870 62.100 0.138 0.000 1.060 171 T CB 0.376 69.381 68.868 0.228 0.000 0.927 171 T HN 0.496 8.773 8.240 0.060 0.000 0.485 172 M N 6.515 126.174 119.600 0.098 0.000 2.457 172 M HA 0.840 nan 4.480 nan 0.000 0.300 172 M C -2.781 173.549 176.300 0.049 0.000 1.141 172 M CA -0.963 54.403 55.300 0.109 0.000 0.901 172 M CB 4.351 36.922 32.600 -0.048 0.000 1.687 172 M HN 0.493 8.783 8.290 0.001 0.000 0.449 173 L N 4.901 126.144 121.223 0.033 0.000 2.325 173 L HA 0.759 nan 4.340 nan 0.000 0.281 173 L C -2.461 174.327 176.870 -0.137 0.000 1.004 173 L CA -1.104 53.637 54.840 -0.164 0.000 0.823 173 L CB 2.969 44.708 42.059 -0.533 0.000 1.236 173 L HN 0.740 9.061 8.230 0.153 0.000 0.415 174 V N 7.390 127.086 119.914 -0.364 0.000 2.370 174 V HA 0.658 nan 4.120 nan 0.000 0.283 174 V C -1.890 174.026 176.094 -0.296 0.000 1.023 174 V CA -1.252 60.809 62.300 -0.399 0.000 0.857 174 V CB 1.086 32.450 31.823 -0.766 0.000 0.985 174 V HN 1.094 8.971 8.190 -0.521 0.000 0.443 175 L N 8.980 130.164 121.223 -0.064 0.000 2.349 175 L HA 0.868 nan 4.340 nan 0.000 0.278 175 L C -2.768 174.142 176.870 0.066 0.000 0.996 175 L CA -1.409 53.453 54.840 0.037 0.000 0.825 175 L CB 4.009 46.166 42.059 0.163 0.000 1.243 175 L HN 0.688 8.909 8.230 -0.015 0.000 0.412 176 A N 6.365 129.234 122.820 0.081 0.000 2.342 176 A HA 0.975 nan 4.320 nan 0.000 0.323 176 A C -2.165 175.604 177.584 0.309 0.000 1.125 176 A CA -1.507 50.641 52.037 0.184 0.000 0.785 176 A CB 2.687 21.819 19.000 0.220 0.000 1.221 176 A HN 1.051 9.220 8.150 0.033 0.000 0.463 177 M N 1.127 120.911 119.600 0.306 0.000 2.948 177 M HA 0.522 nan 4.480 nan 0.000 0.278 177 M C 0.800 177.261 176.300 0.269 0.000 1.293 177 M CA -0.941 54.542 55.300 0.305 0.000 0.777 177 M CB 3.804 36.520 32.600 0.193 0.000 1.713 177 M HN 0.268 8.697 8.290 0.231 0.000 0.444 178 V N 1.576 121.624 119.914 0.225 0.000 2.380 178 V HA -0.416 nan 4.120 nan 0.000 0.251 178 V C 0.348 176.488 176.094 0.076 0.000 1.063 178 V CA 3.437 65.823 62.300 0.142 0.000 1.055 178 V CB -0.014 31.883 31.823 0.122 0.000 0.657 178 V HN 0.871 9.188 8.190 0.211 0.000 0.455 179 N N -4.921 113.829 118.700 0.084 0.000 2.314 179 N HA 0.001 nan 4.740 nan 0.000 0.200 179 N C 0.153 175.701 175.510 0.065 0.000 1.135 179 N CA -0.556 52.530 53.050 0.061 0.000 0.835 179 N CB -0.995 37.525 38.487 0.055 0.000 0.989 179 N HN -0.104 8.320 8.380 0.104 0.018 0.478 180 G N -1.337 107.502 108.800 0.065 0.000 2.353 180 G HA2 -0.215 nan 3.960 nan 0.000 0.424 180 G HA3 -0.215 nan 3.960 nan 0.000 0.424 180 G C -3.177 171.762 174.900 0.064 0.000 1.320 180 G CA -0.204 44.924 45.100 0.048 0.000 0.995 180 G HN -0.481 7.792 8.290 0.074 0.062 0.580 181 V N 0.107 120.035 119.914 0.023 0.000 2.459 181 V HA 0.623 nan 4.120 nan 0.000 0.295 181 V C -1.329 174.731 176.094 -0.057 0.000 1.029 181 V CA -1.530 60.770 62.300 0.000 0.000 0.874 181 V CB 1.895 33.704 31.823 -0.022 0.000 0.985 181 V HN 0.371 8.564 8.190 0.005 0.000 0.438 182 N N 5.880 124.513 118.700 -0.112 0.000 2.238 182 N HA 0.665 nan 4.740 nan 0.000 0.302 182 N C -1.991 173.224 175.510 -0.492 0.000 1.072 182 N CA -0.699 52.142 53.050 -0.349 0.000 0.792 182 N CB 4.567 42.730 38.487 -0.541 0.000 1.425 182 N HN 0.611 8.962 8.380 -0.049 0.000 0.478 183 C N 1.170 120.108 119.300 -0.604 0.000 2.303 183 C HA 0.860 nan 4.460 nan 0.000 0.326 183 C C -1.361 173.214 174.990 -0.691 0.000 1.285 183 C CA -0.588 58.159 59.018 -0.453 0.000 1.675 183 C CB 0.383 28.007 27.740 -0.193 0.000 2.289 183 C HN 0.476 8.379 8.230 -0.544 0.000 0.512 184 F N 3.542 123.433 119.950 -0.099 0.000 2.477 184 F HA 0.609 nan 4.527 nan 0.000 0.335 184 F C -1.796 174.110 175.800 0.176 0.000 1.130 184 F CA -1.772 56.229 58.000 0.001 0.000 0.948 184 F CB 2.741 41.696 39.000 -0.074 0.000 1.154 184 F HN 1.045 9.356 8.300 0.019 0.000 0.439 185 M N 4.118 123.897 119.600 0.300 0.000 2.188 185 M HA 0.588 nan 4.480 nan 0.000 0.357 185 M C -1.903 174.510 176.300 0.189 0.000 1.204 185 M CA -1.458 53.976 55.300 0.224 0.000 1.095 185 M CB 2.253 34.913 32.600 0.100 0.000 1.604 185 M HN 0.577 9.001 8.290 0.223 0.000 0.464 186 L N 6.281 127.518 121.223 0.023 0.000 2.319 186 L HA 0.316 nan 4.340 nan 0.000 0.280 186 L C -1.678 175.071 176.870 -0.202 0.000 1.099 186 L CA 0.032 54.630 54.840 -0.403 0.000 0.828 186 L CB 1.083 42.787 42.059 -0.592 0.000 1.150 186 L HN 0.467 8.763 8.230 0.110 0.000 0.442 187 D N 7.962 128.244 120.400 -0.197 0.000 2.443 187 D HA 0.365 nan 4.640 nan 0.000 0.221 187 D C -0.690 175.529 176.300 -0.135 0.000 1.097 187 D CA -3.379 50.555 54.000 -0.110 0.000 0.865 187 D CB 1.743 42.503 40.800 -0.066 0.000 1.034 187 D HN 0.180 8.400 8.370 -0.250 0.000 0.511 188 P HA -0.009 nan 4.420 nan 0.000 0.237 188 P C -0.392 176.866 177.300 -0.069 0.000 1.178 188 P CA 0.628 63.668 63.100 -0.099 0.000 0.766 188 P CB 0.015 31.670 31.700 -0.075 0.000 0.876 189 A N 0.224 123.011 122.820 -0.056 0.000 1.898 189 A HA -0.146 nan 4.320 nan 0.000 0.216 189 A C 0.950 178.509 177.584 -0.041 0.000 1.181 189 A CA 1.941 53.954 52.037 -0.039 0.000 0.620 189 A CB 0.267 19.249 19.000 -0.030 0.000 0.819 189 A HN -0.035 8.235 8.150 -0.057 -0.154 0.442 190 I N -7.476 113.064 120.570 -0.050 0.000 4.025 190 I HA 0.338 nan 4.170 nan 0.000 0.336 190 I C 0.311 176.392 176.117 -0.060 0.000 1.390 190 I CA -1.022 60.251 61.300 -0.044 0.000 1.099 190 I CB 0.780 38.762 38.000 -0.030 0.000 1.049 190 I HN -0.693 7.620 8.210 -0.059 -0.138 0.394 191 G N 1.756 110.501 108.800 -0.092 0.000 2.371 191 G HA2 -0.513 nan 3.960 nan 0.000 0.299 191 G HA3 -0.513 nan 3.960 nan 0.000 0.299 191 G C -2.081 172.741 174.900 -0.131 0.000 1.014 191 G CA 0.849 45.875 45.100 -0.123 0.000 1.097 191 G HN -0.172 7.950 8.290 -0.096 0.110 0.512 192 E N -1.670 118.430 120.200 -0.167 0.000 2.314 192 E HA 0.381 nan 4.350 nan 0.000 0.272 192 E C -2.058 174.450 176.600 -0.153 0.000 0.884 192 E CA -2.054 54.288 56.400 -0.096 0.000 0.753 192 E CB 4.388 34.074 29.700 -0.023 0.000 1.213 192 E HN -0.690 7.553 8.360 -0.194 0.000 0.432 193 F N 2.220 122.172 119.950 0.003 0.000 2.410 193 F HA 0.520 nan 4.527 nan 0.000 0.349 193 F C -0.532 175.332 175.800 0.106 0.000 1.117 193 F CA -0.512 57.514 58.000 0.044 0.000 1.104 193 F CB 1.360 40.349 39.000 -0.019 0.000 1.122 193 F HN 0.325 8.764 8.300 0.232 0.000 0.483 194 I N 3.189 123.951 120.570 0.320 0.000 2.377 194 I HA 0.538 nan 4.170 nan 0.000 0.293 194 I C -1.352 174.924 176.117 0.266 0.000 0.987 194 I CA -2.495 58.952 61.300 0.246 0.000 1.185 194 I CB 1.338 39.411 38.000 0.121 0.000 1.341 194 I HN 0.835 9.215 8.210 0.282 0.000 0.455 195 L N 8.840 130.194 121.223 0.219 0.000 2.500 195 L HA -0.035 nan 4.340 nan 0.000 0.272 195 L C -0.881 175.911 176.870 -0.130 0.000 1.149 195 L CA 1.223 55.978 54.840 -0.140 0.000 0.897 195 L CB 0.057 42.041 42.059 -0.125 0.000 1.178 195 L HN 0.191 8.569 8.230 0.246 0.000 0.473 196 V N 2.023 121.818 119.914 -0.198 0.000 3.635 196 V HA 0.414 nan 4.120 nan 0.000 0.266 196 V C 0.107 176.130 176.094 -0.118 0.000 1.316 196 V CA -0.099 62.139 62.300 -0.103 0.000 1.060 196 V CB 1.027 32.824 31.823 -0.043 0.000 0.820 196 V HN 0.655 8.647 8.190 -0.330 0.000 0.447 197 D N 0.763 121.044 120.400 -0.198 0.000 2.855 197 D HA 0.277 nan 4.640 nan 0.000 0.241 197 D C -2.512 173.659 176.300 -0.215 0.000 1.277 197 D CA -0.360 53.547 54.000 -0.156 0.000 0.918 197 D CB 3.583 44.311 40.800 -0.120 0.000 1.462 197 D HN -0.651 7.531 8.370 -0.315 0.000 0.559 198 R N 2.493 122.910 120.500 -0.139 0.000 2.532 198 R HA 0.236 nan 4.340 nan 0.000 0.295 198 R C -0.803 175.458 176.300 -0.065 0.000 0.968 198 R CA -0.846 55.186 56.100 -0.114 0.000 0.916 198 R CB 1.877 32.145 30.300 -0.053 0.000 1.124 198 R HN 0.242 8.454 8.270 -0.096 0.000 0.463 199 N N 0.885 119.560 118.700 -0.043 0.000 2.667 199 N HA -0.296 nan 4.740 nan 0.000 0.263 199 N C -0.267 175.224 175.510 -0.032 0.000 1.038 199 N CA 1.032 54.072 53.050 -0.016 0.000 0.749 199 N CB -0.401 38.088 38.487 0.004 0.000 0.892 199 N HN 0.237 8.590 8.380 -0.045 0.000 0.546 200 V N -1.542 118.342 119.914 -0.049 0.000 2.673 200 V HA -0.156 nan 4.120 nan 0.000 0.303 200 V C -0.987 175.086 176.094 -0.034 0.000 1.046 200 V CA 1.029 63.301 62.300 -0.047 0.000 1.126 200 V CB 0.363 32.150 31.823 -0.059 0.000 0.934 200 V HN 0.001 8.049 8.190 -0.062 0.104 0.487 201 K N 4.162 124.542 120.400 -0.033 0.000 2.443 201 K HA 0.247 nan 4.320 nan 0.000 0.252 201 K C -1.152 175.429 176.600 -0.030 0.000 0.933 201 K CA -1.164 55.106 56.287 -0.028 0.000 0.792 201 K CB 3.186 35.671 32.500 -0.025 0.000 1.185 201 K HN -0.120 8.110 8.250 -0.035 0.000 0.425 202 I N 3.595 124.149 120.570 -0.027 0.000 2.575 202 I HA -0.009 nan 4.170 nan 0.000 0.285 202 I C -0.310 175.788 176.117 -0.031 0.000 1.085 202 I CA -0.260 61.024 61.300 -0.027 0.000 1.403 202 I CB 1.326 39.318 38.000 -0.014 0.000 1.409 202 I HN 0.437 8.633 8.210 -0.024 0.000 0.557 203 K N 8.598 128.970 120.400 -0.047 0.000 2.485 203 K HA -0.114 nan 4.320 nan 0.000 0.277 203 K C 0.362 176.943 176.600 -0.032 0.000 0.990 203 K CA 0.958 57.212 56.287 -0.055 0.000 0.994 203 K CB 0.435 32.875 32.500 -0.101 0.000 0.906 203 K HN 0.364 8.580 8.250 -0.056 0.000 0.488 204 K N 1.667 122.053 120.400 -0.024 0.000 2.057 204 K HA -0.296 nan 4.320 nan 0.000 0.207 204 K C 0.234 176.840 176.600 0.009 0.000 1.049 204 K CA 2.816 59.100 56.287 -0.006 0.000 0.931 204 K CB 0.366 32.864 32.500 -0.003 0.000 0.714 204 K HN 0.360 8.592 8.250 -0.030 0.000 0.440 205 K N -3.376 117.022 120.400 -0.003 0.000 2.427 205 K HA 0.190 nan 4.320 nan 0.000 0.252 205 K C -1.303 175.275 176.600 -0.036 0.000 0.931 205 K CA -1.551 54.749 56.287 0.022 0.000 0.793 205 K CB 2.538 35.062 32.500 0.041 0.000 1.211 205 K HN -0.704 7.530 8.250 -0.026 0.000 0.426 206 G N 1.239 110.028 108.800 -0.018 0.000 2.887 206 G HA2 0.467 nan 3.960 nan 0.000 0.277 206 G HA3 0.467 nan 3.960 nan 0.000 0.277 206 G C -1.725 172.944 174.900 -0.385 0.000 1.346 206 G CA -1.690 43.322 45.100 -0.148 0.000 1.058 206 G HN 0.434 9.111 8.290 0.082 -0.338 0.535 207 S N -3.210 112.177 115.700 -0.521 0.000 3.025 207 S HA 0.140 nan 4.470 nan 0.000 0.251 207 S C -1.333 172.971 174.600 -0.493 0.000 0.954 207 S CA -0.539 57.053 58.200 -1.015 0.000 1.092 207 S CB 0.571 63.413 63.200 -0.597 0.000 1.079 207 S HN 0.224 8.337 8.310 -0.328 0.000 0.543 208 I N 1.041 121.565 120.570 -0.076 0.000 2.607 208 I HA 0.711 nan 4.170 nan 0.000 0.290 208 I C -2.208 174.144 176.117 0.392 0.000 1.129 208 I CA -0.722 60.694 61.300 0.192 0.000 1.042 208 I CB 3.890 42.000 38.000 0.183 0.000 1.242 208 I HN -0.732 7.455 8.210 -0.038 0.000 0.421 209 Y N 4.125 124.616 120.300 0.319 0.000 2.429 209 Y HA 0.749 nan 4.550 nan 0.000 0.342 209 Y C -2.466 173.569 175.900 0.225 0.000 1.004 209 Y CA -3.195 55.073 58.100 0.280 0.000 1.075 209 Y CB 2.286 40.876 38.460 0.215 0.000 1.214 209 Y HN 0.367 8.770 8.280 0.205 0.000 0.455 210 S N 2.157 117.991 115.700 0.224 0.000 2.707 210 S HA 0.493 nan 4.470 nan 0.000 0.303 210 S C -2.253 172.444 174.600 0.161 0.000 1.132 210 S CA -1.684 56.654 58.200 0.230 0.000 1.046 210 S CB 1.438 64.917 63.200 0.466 0.000 1.004 210 S HN 0.288 8.796 8.310 0.329 0.000 0.483 211 I N 2.903 123.447 120.570 -0.044 0.000 2.882 211 I HA 0.137 nan 4.170 nan 0.000 0.298 211 I C -2.754 172.900 176.117 -0.772 0.000 1.462 211 I CA -0.678 60.395 61.300 -0.378 0.000 1.000 211 I CB 3.968 41.873 38.000 -0.158 0.000 1.340 211 I HN -0.064 8.109 8.210 -0.062 0.000 0.462 212 N N 4.903 123.028 118.700 -0.959 0.000 2.482 212 N HA 0.014 nan 4.740 nan 0.000 0.242 212 N C 0.605 176.050 175.510 -0.109 0.000 1.100 212 N CA -0.942 51.709 53.050 -0.665 0.000 0.946 212 N CB -0.622 37.646 38.487 -0.364 0.000 1.227 212 N HN 0.512 8.433 8.380 -0.764 0.000 0.508 213 E N 6.207 126.374 120.200 -0.056 0.000 2.526 213 E HA -0.162 nan 4.350 nan 0.000 0.198 213 E C 1.514 178.039 176.600 -0.124 0.000 1.091 213 E CA 1.143 57.581 56.400 0.063 0.000 0.880 213 E CB -0.410 29.352 29.700 0.103 0.000 0.873 213 E HN 0.125 8.416 8.360 -0.116 0.000 0.527 214 G N -0.076 108.574 108.800 -0.249 0.000 2.534 214 G HA2 -0.139 nan 3.960 nan 0.000 0.217 214 G HA3 -0.139 nan 3.960 nan 0.000 0.217 214 G C 0.408 175.018 174.900 -0.483 0.000 1.128 214 G CA 1.135 46.019 45.100 -0.359 0.000 0.784 214 G HN -0.194 8.128 8.290 -0.249 -0.182 0.542 215 Y N -0.808 119.293 120.300 -0.331 0.000 2.532 215 Y HA 0.106 nan 4.550 nan 0.000 0.283 215 Y C 0.422 175.632 175.900 -1.151 0.000 1.181 215 Y CA -2.264 55.517 58.100 -0.533 0.000 1.256 215 Y CB -1.457 36.790 38.460 -0.356 0.000 1.112 215 Y HN -0.715 7.314 8.280 -0.344 0.044 0.521 216 A N 1.112 123.396 122.820 -0.894 0.000 1.958 216 A HA -0.422 nan 4.320 nan 0.000 0.221 216 A C 1.756 179.033 177.584 -0.512 0.000 1.178 216 A CA 3.496 55.023 52.037 -0.849 0.000 0.642 216 A CB -0.836 18.002 19.000 -0.270 0.000 0.816 216 A HN -0.297 7.350 8.150 -0.544 0.176 0.453 217 K N -1.708 118.500 120.400 -0.319 0.000 2.211 217 K HA -0.248 nan 4.320 nan 0.000 0.204 217 K C 1.337 177.855 176.600 -0.136 0.000 1.047 217 K CA 2.385 58.571 56.287 -0.167 0.000 0.935 217 K CB -0.032 32.401 32.500 -0.112 0.000 0.728 217 K HN 0.190 8.250 8.250 -0.301 0.009 0.452 218 E N -3.275 116.805 120.200 -0.200 0.000 2.481 218 E HA 0.023 nan 4.350 nan 0.000 0.198 218 E C -0.317 176.313 176.600 0.050 0.000 1.027 218 E CA -0.572 55.788 56.400 -0.066 0.000 0.900 218 E CB 0.965 30.652 29.700 -0.021 0.000 0.993 218 E HN -0.384 7.601 8.360 -0.353 0.164 0.482 219 F N 0.214 120.165 119.950 0.002 0.000 2.471 219 F HA -0.057 nan 4.527 nan 0.000 0.353 219 F C 1.130 176.906 175.800 -0.040 0.000 1.113 219 F CA -1.300 56.685 58.000 -0.026 0.000 1.262 219 F CB 0.335 39.312 39.000 -0.038 0.000 1.146 219 F HN -0.647 7.387 8.300 -0.252 0.114 0.578 220 D N 2.765 123.256 120.400 0.152 0.000 2.363 220 D HA 0.166 nan 4.640 nan 0.000 0.240 220 D C -0.868 175.397 176.300 -0.059 0.000 1.236 220 D CA -1.186 52.831 54.000 0.029 0.000 0.927 220 D CB -0.821 39.987 40.800 0.013 0.000 1.150 220 D HN 0.051 8.516 8.370 0.158 0.000 0.458 221 P HA -0.221 nan 4.420 nan 0.000 0.217 221 P C 0.482 177.506 177.300 -0.459 0.000 1.150 221 P CA 2.559 65.544 63.100 -0.192 0.000 0.832 221 P CB 0.001 31.665 31.700 -0.061 0.000 0.787 222 A N -1.831 120.527 122.820 -0.770 0.000 1.877 222 A HA -0.254 nan 4.320 nan 0.000 0.216 222 A C 2.234 179.483 177.584 -0.558 0.000 1.186 222 A CA 3.048 54.526 52.037 -0.931 0.000 0.620 222 A CB -0.877 17.222 19.000 -1.501 0.000 0.822 222 A HN -0.497 7.322 8.150 -0.695 -0.086 0.443 223 I N -2.638 117.644 120.570 -0.480 0.000 2.179 223 I HA -0.514 nan 4.170 nan 0.000 0.242 223 I C 1.956 177.972 176.117 -0.168 0.000 1.088 223 I CA 3.034 64.144 61.300 -0.316 0.000 1.357 223 I CB -1.359 36.380 38.000 -0.434 0.000 1.051 223 I HN -0.151 8.043 8.210 -0.521 -0.296 0.409 224 T N 1.827 116.324 114.554 -0.096 0.000 2.720 224 T HA -0.381 nan 4.350 nan 0.000 0.268 224 T C 1.897 176.572 174.700 -0.043 0.000 1.037 224 T CA 5.257 67.358 62.100 0.000 0.000 1.144 224 T CB -0.678 68.209 68.868 0.031 0.000 0.864 224 T HN -0.436 7.734 8.240 -0.117 0.000 0.444 225 E N 1.609 121.762 120.200 -0.078 0.000 2.072 225 E HA -0.335 nan 4.350 nan 0.000 0.191 225 E C 1.690 178.252 176.600 -0.063 0.000 0.985 225 E CA 2.976 59.346 56.400 -0.051 0.000 0.801 225 E CB 0.005 29.693 29.700 -0.021 0.000 0.750 225 E HN -0.468 7.809 8.360 -0.139 0.000 0.452 226 Y N 0.574 120.756 120.300 -0.197 0.000 2.097 226 Y HA -0.415 nan 4.550 nan 0.000 0.282 226 Y C 2.056 177.796 175.900 -0.267 0.000 1.152 226 Y CA 3.475 61.445 58.100 -0.217 0.000 1.136 226 Y CB 0.052 38.373 38.460 -0.231 0.000 0.975 226 Y HN -0.251 8.024 8.280 -0.008 0.000 0.498 227 I N -2.219 118.161 120.570 -0.317 0.000 2.163 227 I HA -0.683 nan 4.170 nan 0.000 0.243 227 I C 2.197 178.081 176.117 -0.388 0.000 1.085 227 I CA 3.869 64.883 61.300 -0.477 0.000 1.347 227 I CB -0.374 37.488 38.000 -0.231 0.000 1.044 227 I HN -0.054 8.088 8.210 -0.113 0.000 0.408 228 Q N -1.896 117.800 119.800 -0.174 0.000 2.224 228 Q HA -0.308 nan 4.340 nan 0.000 0.203 228 Q C 2.248 178.226 176.000 -0.036 0.000 0.970 228 Q CA 2.811 58.604 55.803 -0.016 0.000 0.865 228 Q CB -0.748 27.998 28.738 0.014 0.000 0.922 228 Q HN -0.447 7.744 8.270 -0.131 0.000 0.445 229 R N -2.245 118.132 120.500 -0.204 0.000 2.148 229 R HA -0.265 nan 4.340 nan 0.000 0.227 229 R C 0.661 176.754 176.300 -0.343 0.000 1.103 229 R CA 2.578 58.543 56.100 -0.226 0.000 0.983 229 R CB -0.097 30.035 30.300 -0.279 0.000 0.874 229 R HN -0.436 7.560 8.270 -0.256 0.120 0.451 230 K N -2.940 117.131 120.400 -0.549 0.000 2.116 230 K HA -0.070 nan 4.320 nan 0.000 0.203 230 K C 1.811 178.211 176.600 -0.333 0.000 1.052 230 K CA 1.691 57.600 56.287 -0.630 0.000 0.952 230 K CB 0.084 31.998 32.500 -0.977 0.000 0.729 230 K HN -0.469 7.260 8.250 -0.608 0.157 0.446 231 K N -1.457 118.766 120.400 -0.295 0.000 2.098 231 K HA -0.089 nan 4.320 nan 0.000 0.203 231 K C 1.119 177.378 176.600 -0.569 0.000 1.051 231 K CA 2.636 58.696 56.287 -0.379 0.000 0.957 231 K CB 0.915 33.173 32.500 -0.403 0.000 0.738 231 K HN -0.676 7.305 8.250 -0.288 0.096 0.447 232 F N -0.379 119.513 119.950 -0.097 0.000 2.453 232 F HA 0.349 nan 4.527 nan 0.000 0.358 232 F C -2.149 173.601 175.800 -0.083 0.000 1.129 232 F CA -3.301 54.659 58.000 -0.067 0.000 1.200 232 F CB 0.091 39.057 39.000 -0.057 0.000 1.431 232 F HN -0.229 8.146 8.300 0.124 0.000 0.503 233 P HA 0.252 nan 4.420 nan 0.000 0.276 233 P C -2.006 175.310 177.300 0.028 0.000 1.235 233 P CA -1.842 61.256 63.100 -0.002 0.000 0.772 233 P CB -0.251 31.443 31.700 -0.011 0.000 0.871 234 P HA -0.212 nan 4.420 nan 0.000 0.215 234 P C -0.950 176.360 177.300 0.017 0.000 1.163 234 P CA 1.476 64.584 63.100 0.015 0.000 0.894 234 P CB 0.312 32.013 31.700 0.002 0.000 0.791 235 D N -2.176 118.233 120.400 0.014 0.000 2.325 235 D HA -0.106 nan 4.640 nan 0.000 0.251 235 D C -1.066 175.246 176.300 0.021 0.000 1.196 235 D CA -1.018 52.992 54.000 0.017 0.000 0.866 235 D CB -0.125 40.685 40.800 0.017 0.000 1.101 235 D HN -0.021 8.355 8.370 0.010 0.000 0.476 236 N N 3.221 121.935 118.700 0.023 0.000 2.736 236 N HA -0.247 nan 4.740 nan 0.000 0.307 236 N C -0.746 174.778 175.510 0.023 0.000 1.212 236 N CA 0.282 53.348 53.050 0.026 0.000 1.158 236 N CB -0.120 38.383 38.487 0.026 0.000 1.460 236 N HN 0.289 8.682 8.380 0.021 0.000 0.514 237 S N 1.580 117.296 115.700 0.027 0.000 2.745 237 S HA 0.195 nan 4.470 nan 0.000 0.292 237 S C -1.320 173.302 174.600 0.036 0.000 1.127 237 S CA -1.042 57.178 58.200 0.034 0.000 1.007 237 S CB 2.431 65.659 63.200 0.047 0.000 1.165 237 S HN 0.129 8.431 8.310 0.027 0.024 0.544 238 A N 0.798 123.645 122.820 0.046 0.000 2.450 238 A HA 0.214 nan 4.320 nan 0.000 0.255 238 A C -1.693 175.945 177.584 0.090 0.000 1.096 238 A CA -1.557 50.508 52.037 0.047 0.000 0.778 238 A CB -0.925 18.096 19.000 0.036 0.000 1.031 238 A HN 0.143 8.321 8.150 0.047 0.000 0.494 239 P HA 0.050 nan 4.420 nan 0.000 0.272 239 P C -1.508 175.941 177.300 0.248 0.000 1.230 239 P CA -0.463 62.689 63.100 0.086 0.000 0.788 239 P CB 0.558 32.240 31.700 -0.029 0.000 0.949 240 Y N 0.437 120.758 120.300 0.034 0.000 2.336 240 Y HA -0.106 nan 4.550 nan 0.000 0.331 240 Y C 0.717 176.713 175.900 0.160 0.000 1.211 240 Y CA 0.322 58.496 58.100 0.125 0.000 1.346 240 Y CB 0.646 39.237 38.460 0.218 0.000 1.271 240 Y HN -0.071 8.391 8.280 0.304 0.000 0.538 241 G N 0.400 109.321 108.800 0.201 0.000 2.539 241 G HA2 0.055 nan 3.960 nan 0.000 0.258 241 G HA3 0.055 nan 3.960 nan 0.000 0.258 241 G C -2.594 172.323 174.900 0.028 0.000 1.202 241 G CA -0.674 44.488 45.100 0.103 0.000 0.851 241 G HN 0.388 8.746 8.290 0.113 0.000 0.556 242 A N 1.107 123.865 122.820 -0.103 0.000 2.350 242 A HA 0.763 nan 4.320 nan 0.000 0.324 242 A C -1.086 176.400 177.584 -0.164 0.000 1.118 242 A CA -0.949 50.867 52.037 -0.368 0.000 0.783 242 A CB 1.945 20.627 19.000 -0.529 0.000 1.236 242 A HN -0.075 8.050 8.150 -0.043 0.000 0.457 243 R N 2.387 122.814 120.500 -0.122 0.000 2.651 243 R HA 0.249 nan 4.340 nan 0.000 0.278 243 R C -2.286 174.107 176.300 0.156 0.000 1.010 243 R CA -1.043 55.066 56.100 0.015 0.000 0.896 243 R CB 3.871 34.185 30.300 0.023 0.000 1.211 243 R HN 0.093 8.235 8.270 -0.213 0.000 0.456 244 Y N 1.315 121.622 120.300 0.011 0.000 2.389 244 Y HA 0.045 nan 4.550 nan 0.000 0.333 244 Y C -1.248 174.697 175.900 0.075 0.000 1.168 244 Y CA -0.028 58.117 58.100 0.076 0.000 1.383 244 Y CB 0.257 38.760 38.460 0.072 0.000 1.146 244 Y HN -0.226 8.137 8.280 0.137 0.000 0.503 245 V N 5.270 125.071 119.914 -0.188 0.000 2.515 245 V HA -0.147 nan 4.120 nan 0.000 0.250 245 V C 0.615 176.557 176.094 -0.253 0.000 1.058 245 V CA 1.992 64.193 62.300 -0.165 0.000 1.064 245 V CB -0.020 31.727 31.823 -0.126 0.000 0.675 245 V HN 0.484 8.947 8.190 -0.144 -0.359 0.461 246 G N -1.909 106.544 108.800 -0.579 0.000 2.157 246 G HA2 -0.380 nan 3.960 nan 0.000 0.239 246 G HA3 -0.380 nan 3.960 nan 0.000 0.239 246 G C -1.102 173.701 174.900 -0.160 0.000 0.982 246 G CA -0.108 44.756 45.100 -0.394 0.000 0.650 246 G HN -0.261 7.705 8.290 -0.899 -0.216 0.527 247 S N 0.871 116.461 115.700 -0.183 0.000 2.707 247 S HA 0.295 nan 4.470 nan 0.000 0.312 247 S C 0.071 174.562 174.600 -0.182 0.000 1.116 247 S CA -2.738 55.395 58.200 -0.113 0.000 1.078 247 S CB 0.553 63.702 63.200 -0.085 0.000 0.997 247 S HN -0.747 7.469 8.310 -0.249 -0.056 0.477 248 M N 6.987 126.492 119.600 -0.158 0.000 2.089 248 M HA -0.421 nan 4.480 nan 0.000 0.257 248 M C 0.663 176.710 176.300 -0.420 0.000 1.071 248 M CA 4.187 59.300 55.300 -0.312 0.000 1.096 248 M CB -0.160 32.340 32.600 -0.166 0.000 1.330 248 M HN 0.794 9.041 8.290 -0.072 0.000 0.403 249 V N -2.410 117.307 119.914 -0.328 0.000 2.332 249 V HA -0.447 nan 4.120 nan 0.000 0.248 249 V C 1.804 177.677 176.094 -0.368 0.000 1.055 249 V CA 3.916 65.947 62.300 -0.449 0.000 1.038 249 V CB -1.709 29.897 31.823 -0.361 0.000 0.651 249 V HN 0.120 8.172 8.190 -0.230 0.000 0.450 250 A N -0.869 121.809 122.820 -0.237 0.000 1.873 250 A HA -0.307 nan 4.320 nan 0.000 0.215 250 A C 1.993 179.491 177.584 -0.143 0.000 1.186 250 A CA 3.325 55.279 52.037 -0.138 0.000 0.616 250 A CB -0.837 18.100 19.000 -0.105 0.000 0.823 250 A HN -0.442 7.567 8.150 -0.219 0.010 0.442 251 D N -0.761 119.490 120.400 -0.249 0.000 2.097 251 D HA -0.219 nan 4.640 nan 0.000 0.197 251 D C 2.586 178.704 176.300 -0.303 0.000 0.984 251 D CA 3.889 57.738 54.000 -0.252 0.000 0.826 251 D CB 0.006 40.612 40.800 -0.324 0.000 0.973 251 D HN -0.214 7.976 8.370 -0.299 0.000 0.460 252 V N 0.021 119.637 119.914 -0.497 0.000 2.427 252 V HA -0.358 nan 4.120 nan 0.000 0.248 252 V C 1.672 177.662 176.094 -0.174 0.000 1.051 252 V CA 4.541 66.622 62.300 -0.364 0.000 1.048 252 V CB -0.695 30.866 31.823 -0.435 0.000 0.666 252 V HN 0.688 8.393 8.190 -0.624 0.112 0.456 253 H N 0.445 119.364 119.070 -0.251 0.000 2.387 253 H HA -0.304 nan 4.556 nan 0.000 0.299 253 H C 1.836 177.166 175.328 0.003 0.000 1.090 253 H CA 3.990 60.002 56.048 -0.059 0.000 1.332 253 H CB 0.145 29.890 29.762 -0.029 0.000 1.386 253 H HN 0.004 8.055 8.280 -0.203 0.107 0.516 254 R N -1.758 118.702 120.500 -0.067 0.000 2.115 254 R HA -0.262 nan 4.340 nan 0.000 0.230 254 R C 2.235 178.539 176.300 0.006 0.000 1.111 254 R CA 3.553 59.627 56.100 -0.042 0.000 0.976 254 R CB -0.127 30.173 30.300 -0.000 0.000 0.870 254 R HN -0.177 8.079 8.270 -0.023 0.000 0.445 255 T N 3.026 117.584 114.554 0.006 0.000 2.737 255 T HA -0.224 nan 4.350 nan 0.000 0.265 255 T C 2.363 177.072 174.700 0.014 0.000 1.038 255 T CA 4.538 66.672 62.100 0.057 0.000 1.144 255 T CB -0.561 68.357 68.868 0.083 0.000 0.866 255 T HN -0.470 7.646 8.240 -0.028 0.107 0.434 256 L N 0.949 122.150 121.223 -0.036 0.000 2.042 256 L HA -0.269 nan 4.340 nan 0.000 0.210 256 L C 1.232 178.053 176.870 -0.080 0.000 1.076 256 L CA 3.248 58.059 54.840 -0.048 0.000 0.749 256 L CB -0.154 41.881 42.059 -0.040 0.000 0.893 256 L HN -0.088 8.110 8.230 -0.054 0.000 0.432 257 V N -2.784 117.042 119.914 -0.147 0.000 2.535 257 V HA -0.216 nan 4.120 nan 0.000 0.246 257 V C 1.093 177.205 176.094 0.029 0.000 1.045 257 V CA 3.138 65.375 62.300 -0.104 0.000 1.058 257 V CB 0.120 31.814 31.823 -0.215 0.000 0.689 257 V HN -0.450 7.606 8.190 -0.224 0.000 0.461 258 Y N -2.491 117.757 120.300 -0.088 0.000 2.462 258 Y HA 0.085 nan 4.550 nan 0.000 0.253 258 Y C -1.048 174.828 175.900 -0.040 0.000 1.095 258 Y CA 0.108 58.175 58.100 -0.056 0.000 1.283 258 Y CB 3.637 42.068 38.460 -0.048 0.000 1.138 258 Y HN -0.143 8.097 8.280 0.108 0.105 0.522 259 G N -3.110 105.672 108.800 -0.029 0.000 2.663 259 G HA2 -0.366 nan 3.960 nan 0.000 0.686 259 G HA3 -0.366 nan 3.960 nan 0.000 0.686 259 G C -1.304 173.609 174.900 0.021 0.000 1.288 259 G CA -0.556 44.505 45.100 -0.064 0.000 0.836 259 G HN -0.477 7.733 8.290 0.042 0.106 0.584 260 G N -1.172 107.664 108.800 0.060 0.000 2.306 260 G HA2 -0.194 nan 3.960 nan 0.000 0.262 260 G HA3 -0.194 nan 3.960 nan 0.000 0.262 260 G C -2.835 172.194 174.900 0.215 0.000 1.263 260 G CA -0.343 44.854 45.100 0.162 0.000 1.088 260 G HN 0.106 8.422 8.290 0.044 0.000 0.489 261 I N -0.445 120.298 120.570 0.289 0.000 2.722 261 I HA 0.944 nan 4.170 nan 0.000 0.295 261 I C -2.972 173.335 176.117 0.318 0.000 1.161 261 I CA -2.426 59.037 61.300 0.271 0.000 1.032 261 I CB 3.718 41.875 38.000 0.261 0.000 1.244 261 I HN -0.118 8.291 8.210 0.331 0.000 0.421 262 F N 8.581 128.617 119.950 0.143 0.000 2.495 262 F HA 0.868 nan 4.527 nan 0.000 0.327 262 F C -2.618 173.262 175.800 0.132 0.000 1.103 262 F CA -2.353 55.740 58.000 0.156 0.000 0.949 262 F CB 4.158 43.235 39.000 0.129 0.000 1.142 262 F HN 0.608 9.092 8.300 0.308 0.000 0.457 263 M N 5.969 125.115 119.600 -0.757 0.000 2.326 263 M HA 0.406 nan 4.480 nan 0.000 0.292 263 M C -2.495 173.425 176.300 -0.633 0.000 1.081 263 M CA -0.381 54.593 55.300 -0.543 0.000 0.919 263 M CB 3.917 36.337 32.600 -0.299 0.000 1.634 263 M HN 0.505 8.251 8.290 -0.907 0.000 0.451 264 Y N 3.691 123.749 120.300 -0.404 0.000 2.513 264 Y HA 0.429 nan 4.550 nan 0.000 0.341 264 Y C -2.998 172.829 175.900 -0.122 0.000 1.075 264 Y CA -2.645 55.334 58.100 -0.201 0.000 1.190 264 Y CB 2.084 40.511 38.460 -0.055 0.000 1.111 264 Y HN 0.785 8.965 8.280 -0.167 0.000 0.644 265 P HA 0.117 nan 4.420 nan 0.000 0.277 265 P C -1.909 175.424 177.300 0.054 0.000 1.276 265 P CA -0.937 62.146 63.100 -0.028 0.000 0.788 265 P CB 1.040 32.657 31.700 -0.139 0.000 1.114 266 A N -1.647 121.206 122.820 0.055 0.000 2.371 266 A HA 0.062 nan 4.320 nan 0.000 0.257 266 A C -1.551 176.075 177.584 0.069 0.000 1.089 266 A CA 0.031 52.107 52.037 0.065 0.000 0.794 266 A CB 0.824 19.853 19.000 0.049 0.000 1.029 266 A HN 0.206 8.381 8.150 0.042 0.000 0.488 267 N N 1.087 119.809 118.700 0.038 0.000 2.610 267 N HA 0.192 nan 4.740 nan 0.000 0.264 267 N C 0.543 176.055 175.510 0.003 0.000 1.348 267 N CA -1.067 51.995 53.050 0.021 0.000 0.819 267 N CB 2.568 41.005 38.487 -0.082 0.000 1.521 267 N HN -0.009 8.280 8.380 0.027 0.107 0.497 268 K N 1.065 121.473 120.400 0.013 0.000 2.077 268 K HA -0.458 nan 4.320 nan 0.000 0.213 268 K C 0.552 177.161 176.600 0.015 0.000 1.051 268 K CA 2.993 59.291 56.287 0.018 0.000 0.929 268 K CB -0.575 31.939 32.500 0.025 0.000 0.715 268 K HN 0.413 8.675 8.250 0.020 0.000 0.451 269 K N -1.829 118.576 120.400 0.009 0.000 2.211 269 K HA -0.120 nan 4.320 nan 0.000 0.203 269 K C 0.115 176.721 176.600 0.011 0.000 1.050 269 K CA 1.588 57.887 56.287 0.020 0.000 0.945 269 K CB 0.616 33.141 32.500 0.043 0.000 0.732 269 K HN -0.229 8.299 8.250 -0.003 -0.280 0.451 270 S N -1.435 114.262 115.700 -0.004 0.000 2.216 270 S HA 0.451 nan 4.470 nan 0.000 0.156 270 S C -1.785 172.826 174.600 0.020 0.000 1.665 270 S CA -2.988 55.220 58.200 0.012 0.000 1.262 270 S CB 0.388 63.605 63.200 0.028 0.000 1.207 270 S HN -0.473 7.921 8.310 -0.024 -0.098 0.427 271 P HA -0.119 nan 4.420 nan 0.000 0.223 271 P C -0.605 176.708 177.300 0.021 0.000 1.144 271 P CA 1.662 64.775 63.100 0.021 0.000 0.783 271 P CB 0.159 31.870 31.700 0.018 0.000 0.771 272 K N -3.360 117.050 120.400 0.017 0.000 2.592 272 K HA 0.144 nan 4.320 nan 0.000 0.203 272 K C -0.869 175.738 176.600 0.012 0.000 1.070 272 K CA -0.588 55.705 56.287 0.010 0.000 1.062 272 K CB 0.425 32.925 32.500 0.001 0.000 0.814 272 K HN -0.382 7.821 8.250 0.015 0.056 0.502 273 G N -1.174 107.647 108.800 0.035 0.000 2.707 273 G HA2 -0.339 nan 3.960 nan 0.000 0.686 273 G HA3 -0.339 nan 3.960 nan 0.000 0.686 273 G C -1.797 173.084 174.900 -0.031 0.000 1.315 273 G CA -0.336 44.796 45.100 0.054 0.000 0.832 273 G HN -0.419 7.718 8.290 0.042 0.178 0.573 274 K N -0.104 120.186 120.400 -0.183 0.000 2.190 274 K HA -0.003 nan 4.320 nan 0.000 0.202 274 K C 0.501 176.954 176.600 -0.245 0.000 1.045 274 K CA 0.899 57.023 56.287 -0.272 0.000 0.976 274 K CB 0.828 32.995 32.500 -0.554 0.000 0.849 274 K HN 0.161 8.245 8.250 -0.277 0.000 0.468 275 L N -0.185 120.849 121.223 -0.316 0.000 2.490 275 L HA -0.029 nan 4.340 nan 0.000 0.274 275 L C -0.478 176.314 176.870 -0.129 0.000 1.201 275 L CA 0.317 55.050 54.840 -0.179 0.000 0.869 275 L CB -0.176 41.810 42.059 -0.121 0.000 1.123 275 L HN -0.259 7.704 8.230 -0.444 0.000 0.484 276 R N 1.629 122.038 120.500 -0.153 0.000 2.441 276 R HA 0.183 nan 4.340 nan 0.000 0.284 276 R C 0.477 176.600 176.300 -0.296 0.000 1.070 276 R CA -0.699 55.237 56.100 -0.274 0.000 1.047 276 R CB -0.005 29.976 30.300 -0.533 0.000 1.016 276 R HN 0.303 8.854 8.270 -0.117 -0.351 0.477 277 L N 5.552 126.630 121.223 -0.243 0.000 2.005 277 L HA -0.204 nan 4.340 nan 0.000 0.207 277 L C 0.806 177.578 176.870 -0.164 0.000 1.072 277 L CA 3.767 58.514 54.840 -0.155 0.000 0.744 277 L CB 0.137 42.141 42.059 -0.091 0.000 0.895 277 L HN 0.365 8.462 8.230 -0.221 0.000 0.433 278 L N -3.526 117.552 121.223 -0.241 0.000 2.046 278 L HA -0.354 nan 4.340 nan 0.000 0.208 278 L C 0.749 177.602 176.870 -0.029 0.000 1.077 278 L CA 2.963 57.748 54.840 -0.092 0.000 0.747 278 L CB 0.025 42.081 42.059 -0.006 0.000 0.896 278 L HN -0.027 8.012 8.230 -0.318 0.000 0.432 279 Y N -11.271 109.050 120.300 0.036 0.000 2.531 279 Y HA 0.121 nan 4.550 nan 0.000 0.249 279 Y C -0.893 175.022 175.900 0.025 0.000 1.168 279 Y CA -1.786 56.333 58.100 0.031 0.000 1.226 279 Y CB -0.077 38.392 38.460 0.015 0.000 1.177 279 Y HN -0.530 7.137 8.280 -1.022 0.000 0.527 280 E N -1.037 119.165 120.200 0.003 0.000 3.203 280 E HA 0.087 nan 4.350 nan 0.000 0.200 280 E C 1.443 178.042 176.600 -0.001 0.000 1.089 280 E CA 1.077 57.493 56.400 0.027 0.000 1.430 280 E CB 2.194 31.905 29.700 0.017 0.000 1.328 280 E HN -0.674 7.598 8.360 -0.147 0.000 0.580 281 C N 1.165 120.448 119.300 -0.029 0.000 2.462 281 C HA -0.242 nan 4.460 nan 0.000 0.278 281 C C 1.703 176.706 174.990 0.023 0.000 1.253 281 C CA 4.963 63.984 59.018 0.005 0.000 1.713 281 C CB -1.044 26.690 27.740 -0.010 0.000 2.049 281 C HN 0.527 8.708 8.230 -0.082 0.000 0.477 282 N N 0.141 118.849 118.700 0.014 0.000 2.043 282 N HA -0.205 nan 4.740 nan 0.000 0.193 282 N C -0.985 174.557 175.510 0.054 0.000 1.037 282 N CA 4.825 57.902 53.050 0.045 0.000 0.851 282 N CB -1.579 36.941 38.487 0.055 0.000 1.027 282 N HN 0.296 8.560 8.380 -0.016 0.106 0.422 283 P HA -0.176 nan 4.420 nan 0.000 0.216 283 P C 1.322 178.662 177.300 0.066 0.000 1.150 283 P CA 3.153 66.246 63.100 -0.013 0.000 0.837 283 P CB -0.188 31.476 31.700 -0.061 0.000 0.786 284 M N -4.326 115.311 119.600 0.062 0.000 2.288 284 M HA -0.065 nan 4.480 nan 0.000 0.266 284 M C 1.972 178.325 176.300 0.089 0.000 1.072 284 M CA 1.376 56.721 55.300 0.075 0.000 1.132 284 M CB -1.279 31.330 32.600 0.016 0.000 1.386 284 M HN -0.784 7.515 8.290 0.040 0.015 0.432 285 A N 0.758 123.631 122.820 0.088 0.000 1.873 285 A HA -0.274 nan 4.320 nan 0.000 0.215 285 A C 1.633 179.268 177.584 0.084 0.000 1.186 285 A CA 3.271 55.355 52.037 0.079 0.000 0.616 285 A CB -1.102 17.943 19.000 0.075 0.000 0.823 285 A HN 0.414 8.535 8.150 0.080 0.077 0.442 286 Y N -0.918 119.385 120.300 0.005 0.000 2.128 286 Y HA -0.523 nan 4.550 nan 0.000 0.284 286 Y C 1.950 177.851 175.900 0.001 0.000 1.154 286 Y CA 4.544 62.643 58.100 -0.002 0.000 1.149 286 Y CB 0.252 38.697 38.460 -0.026 0.000 0.976 286 Y HN 0.144 8.557 8.280 0.222 0.000 0.505 287 V N -0.402 119.613 119.914 0.169 0.000 2.255 287 V HA -0.565 nan 4.120 nan 0.000 0.247 287 V C 2.318 178.422 176.094 0.016 0.000 1.051 287 V CA 4.493 66.850 62.300 0.096 0.000 1.018 287 V CB -0.808 31.105 31.823 0.150 0.000 0.641 287 V HN -0.272 8.053 8.190 0.224 0.000 0.445 288 M N -2.167 117.451 119.600 0.031 0.000 2.080 288 M HA -0.462 nan 4.480 nan 0.000 0.260 288 M C 2.416 178.695 176.300 -0.035 0.000 1.068 288 M CA 2.630 57.936 55.300 0.011 0.000 1.109 288 M CB -1.352 31.267 32.600 0.031 0.000 1.342 288 M HN -0.033 8.293 8.290 0.061 0.000 0.405 289 E N -0.210 119.947 120.200 -0.072 0.000 2.058 289 E HA -0.379 nan 4.350 nan 0.000 0.194 289 E C 2.956 179.475 176.600 -0.135 0.000 0.997 289 E CA 3.226 59.562 56.400 -0.106 0.000 0.801 289 E CB -0.340 29.278 29.700 -0.137 0.000 0.746 289 E HN 0.198 8.521 8.360 -0.061 0.000 0.450 290 K N -2.809 117.466 120.400 -0.208 0.000 2.360 290 K HA -0.190 nan 4.320 nan 0.000 0.201 290 K C 0.908 177.456 176.600 -0.086 0.000 1.046 290 K CA 1.461 57.644 56.287 -0.173 0.000 0.945 290 K CB -0.608 31.765 32.500 -0.211 0.000 0.750 290 K HN -0.270 7.813 8.250 -0.278 0.000 0.464 291 A N -5.201 117.581 122.820 -0.064 0.000 2.275 291 A HA 0.183 nan 4.320 nan 0.000 0.212 291 A C -0.157 177.407 177.584 -0.033 0.000 1.201 291 A CA -0.285 51.729 52.037 -0.038 0.000 0.843 291 A CB 0.253 19.239 19.000 -0.023 0.000 0.873 291 A HN -0.565 7.379 8.150 -0.070 0.164 0.492 292 G N -3.624 105.153 108.800 -0.038 0.000 2.131 292 G HA2 -0.293 nan 3.960 nan 0.000 0.223 292 G HA3 -0.293 nan 3.960 nan 0.000 0.223 292 G C -0.359 174.530 174.900 -0.018 0.000 0.990 292 G CA -0.279 44.804 45.100 -0.028 0.000 0.671 292 G HN -0.086 7.978 8.290 -0.053 0.194 0.521 293 G N -0.592 108.198 108.800 -0.017 0.000 2.667 293 G HA2 0.744 nan 3.960 nan 0.000 0.310 293 G HA3 0.744 nan 3.960 nan 0.000 0.310 293 G C -1.882 173.015 174.900 -0.004 0.000 1.259 293 G CA -1.243 43.856 45.100 -0.002 0.000 1.019 293 G HN -0.143 8.039 8.290 -0.025 0.093 0.496 294 L N -1.323 119.903 121.223 0.006 0.000 2.319 294 L HA 0.315 nan 4.340 nan 0.000 0.267 294 L C -1.640 175.237 176.870 0.011 0.000 1.011 294 L CA -0.951 53.889 54.840 0.000 0.000 0.818 294 L CB 3.509 45.565 42.059 -0.005 0.000 1.316 294 L HN -0.177 8.062 8.230 0.016 0.000 0.432 295 A N -0.197 122.626 122.820 0.005 0.000 2.499 295 A HA 0.542 nan 4.320 nan 0.000 0.280 295 A C -2.089 175.492 177.584 -0.006 0.000 1.135 295 A CA -0.525 51.522 52.037 0.016 0.000 0.744 295 A CB 1.833 20.852 19.000 0.032 0.000 1.213 295 A HN 0.041 8.188 8.150 -0.004 0.000 0.434 296 T N 4.356 118.893 114.554 -0.027 0.000 2.916 296 T HA 0.644 nan 4.350 nan 0.000 0.292 296 T C -0.625 174.023 174.700 -0.087 0.000 1.064 296 T CA -1.739 60.322 62.100 -0.065 0.000 1.011 296 T CB 3.207 72.016 68.868 -0.099 0.000 1.152 296 T HN 0.533 8.759 8.240 -0.022 0.000 0.510 297 T N 4.575 119.060 114.554 -0.116 0.000 3.081 297 T HA 0.255 nan 4.350 nan 0.000 0.255 297 T C 0.277 174.817 174.700 -0.267 0.000 1.113 297 T CA 0.663 62.682 62.100 -0.134 0.000 1.082 297 T CB 0.391 69.196 68.868 -0.104 0.000 0.939 297 T HN 0.813 8.877 8.240 -0.111 0.109 0.506 298 G N -0.591 107.985 108.800 -0.374 0.000 2.376 298 G HA2 -0.217 nan 3.960 nan 0.000 0.208 298 G HA3 -0.217 nan 3.960 nan 0.000 0.208 298 G C -0.897 173.639 174.900 -0.606 0.000 1.032 298 G CA 0.478 45.098 45.100 -0.800 0.000 0.641 298 G HN -0.162 7.903 8.290 -0.267 0.066 0.503 299 K N -0.143 120.045 120.400 -0.352 0.000 2.287 299 K HA 0.076 nan 4.320 nan 0.000 0.199 299 K C -0.368 176.156 176.600 -0.127 0.000 1.061 299 K CA 0.434 56.601 56.287 -0.200 0.000 0.976 299 K CB 0.912 33.330 32.500 -0.136 0.000 0.898 299 K HN 0.140 8.117 8.250 -0.311 0.086 0.492 300 E N -3.496 116.633 120.200 -0.118 0.000 2.429 300 E HA 0.122 nan 4.350 nan 0.000 0.276 300 E C -2.065 174.497 176.600 -0.063 0.000 0.953 300 E CA -2.200 54.156 56.400 -0.074 0.000 0.787 300 E CB 2.920 32.589 29.700 -0.052 0.000 1.307 300 E HN -0.839 7.438 8.360 -0.138 0.000 0.458 301 A N -0.445 122.351 122.820 -0.039 0.000 2.488 301 A HA 0.040 nan 4.320 nan 0.000 0.249 301 A C 1.314 178.890 177.584 -0.012 0.000 1.083 301 A CA 0.456 52.478 52.037 -0.024 0.000 0.768 301 A CB 0.304 19.297 19.000 -0.012 0.000 1.017 301 A HN 0.470 8.600 8.150 -0.034 0.000 0.496 302 V N 4.482 124.393 119.914 -0.004 0.000 2.332 302 V HA -0.401 nan 4.120 nan 0.000 0.248 302 V C 1.960 178.071 176.094 0.029 0.000 1.055 302 V CA 3.994 66.299 62.300 0.009 0.000 1.038 302 V CB -0.512 31.323 31.823 0.020 0.000 0.651 302 V HN 0.021 8.207 8.190 -0.006 0.000 0.450 303 L N -3.835 117.415 121.223 0.045 0.000 2.275 303 L HA -0.309 nan 4.340 nan 0.000 0.215 303 L C 1.410 178.319 176.870 0.065 0.000 1.119 303 L CA 2.505 57.390 54.840 0.076 0.000 0.790 303 L CB -0.865 41.251 42.059 0.094 0.000 0.919 303 L HN -0.079 8.172 8.230 0.035 0.000 0.443 304 D N -2.471 117.951 120.400 0.036 0.000 2.333 304 D HA -0.079 nan 4.640 nan 0.000 0.208 304 D C 0.256 176.566 176.300 0.016 0.000 0.984 304 D CA 1.282 55.298 54.000 0.026 0.000 0.873 304 D CB 0.263 41.071 40.800 0.012 0.000 0.935 304 D HN -0.691 7.649 8.370 0.025 0.044 0.521 305 I N 1.070 121.647 120.570 0.013 0.000 2.618 305 I HA -0.217 nan 4.170 nan 0.000 0.284 305 I C -0.908 175.211 176.117 0.003 0.000 1.146 305 I CA 0.769 62.070 61.300 0.002 0.000 1.425 305 I CB 0.654 38.651 38.000 -0.004 0.000 1.383 305 I HN -0.912 7.267 8.210 0.017 0.041 0.562 306 V N 6.795 126.704 119.914 -0.009 0.000 2.334 306 V HA 0.178 nan 4.120 nan 0.000 0.267 306 V C -0.944 175.134 176.094 -0.025 0.000 1.040 306 V CA -3.447 58.842 62.300 -0.019 0.000 0.866 306 V CB -0.429 31.381 31.823 -0.023 0.000 1.019 306 V HN 0.191 8.375 8.190 -0.010 0.000 0.468 307 P HA 0.329 nan 4.420 nan 0.000 0.270 307 P C -1.019 176.258 177.300 -0.039 0.000 1.223 307 P CA 0.088 63.166 63.100 -0.035 0.000 0.785 307 P CB 0.725 32.402 31.700 -0.038 0.000 0.923 308 T N -0.410 114.124 114.554 -0.034 0.000 3.016 308 T HA 0.188 nan 4.350 nan 0.000 0.271 308 T C -0.998 173.684 174.700 -0.030 0.000 0.968 308 T CA 0.186 62.268 62.100 -0.030 0.000 0.891 308 T CB 1.286 70.141 68.868 -0.021 0.000 1.149 308 T HN 0.513 9.079 8.240 -0.032 -0.346 0.524 309 D N 0.197 120.575 120.400 -0.036 0.000 2.947 309 D HA 0.244 nan 4.640 nan 0.000 0.224 309 D C 0.753 177.009 176.300 -0.074 0.000 1.230 309 D CA -1.654 52.323 54.000 -0.039 0.000 0.871 309 D CB 2.648 43.442 40.800 -0.009 0.000 1.671 309 D HN -0.783 7.711 8.370 -0.039 -0.148 0.507 310 I N -1.830 118.660 120.570 -0.132 0.000 2.493 310 I HA -0.098 nan 4.170 nan 0.000 0.254 310 I C 0.137 176.082 176.117 -0.287 0.000 1.160 310 I CA 2.043 63.210 61.300 -0.221 0.000 1.445 310 I CB 0.177 38.001 38.000 -0.293 0.000 1.086 310 I HN 0.469 8.606 8.210 -0.122 0.000 0.433 311 H N -2.242 116.855 119.070 0.046 0.000 2.524 311 H HA 0.235 nan 4.556 nan 0.000 0.299 311 H C -0.623 174.686 175.328 -0.032 0.000 1.074 311 H CA -1.484 54.590 56.048 0.043 0.000 1.115 311 H CB -1.219 28.594 29.762 0.085 0.000 1.522 311 H HN -0.680 7.790 8.280 -0.119 -0.261 0.543 312 Q N 1.141 120.939 119.800 -0.003 0.000 2.395 312 Q HA -0.146 nan 4.340 nan 0.000 0.271 312 Q C -1.355 174.609 176.000 -0.059 0.000 1.026 312 Q CA 0.476 56.264 55.803 -0.024 0.000 0.900 312 Q CB 0.992 29.704 28.738 -0.042 0.000 1.266 312 Q HN -0.907 7.243 8.270 -0.049 0.091 0.430 313 R N 2.610 123.086 120.500 -0.041 0.000 2.758 313 R HA 0.865 nan 4.340 nan 0.000 0.265 313 R C -1.321 174.951 176.300 -0.047 0.000 1.016 313 R CA -1.149 54.917 56.100 -0.056 0.000 1.040 313 R CB 3.141 33.417 30.300 -0.040 0.000 1.152 313 R HN 0.217 8.474 8.270 -0.022 0.000 0.503 314 A N 0.319 123.111 122.820 -0.047 0.000 2.589 314 A HA 0.387 nan 4.320 nan 0.000 0.296 314 A C -3.468 174.109 177.584 -0.012 0.000 1.062 314 A CA -2.079 49.940 52.037 -0.030 0.000 0.686 314 A CB 1.611 20.591 19.000 -0.033 0.000 1.282 314 A HN 0.527 8.640 8.150 -0.060 0.000 0.404 315 P HA 0.263 nan 4.420 nan 0.000 0.277 315 P C -1.859 175.448 177.300 0.012 0.000 1.240 315 P CA -0.590 62.523 63.100 0.020 0.000 0.798 315 P CB 0.664 32.357 31.700 -0.012 0.000 0.979 316 I N 1.471 122.065 120.570 0.041 0.000 2.775 316 I HA 0.350 nan 4.170 nan 0.000 0.295 316 I C -2.378 173.753 176.117 0.023 0.000 1.287 316 I CA -0.819 60.507 61.300 0.043 0.000 1.029 316 I CB 4.097 42.157 38.000 0.101 0.000 1.282 316 I HN -0.148 8.106 8.210 0.072 0.000 0.426 317 I N 6.449 127.024 120.570 0.008 0.000 2.571 317 I HA 0.798 nan 4.170 nan 0.000 0.289 317 I C -2.254 173.888 176.117 0.042 0.000 1.115 317 I CA -0.824 60.469 61.300 -0.011 0.000 1.045 317 I CB 2.726 40.681 38.000 -0.075 0.000 1.238 317 I HN 0.547 8.760 8.210 0.004 0.000 0.424 318 L N 1.499 122.789 121.223 0.111 0.000 2.479 318 L HA 0.960 nan 4.340 nan 0.000 0.255 318 L C -1.636 175.316 176.870 0.135 0.000 1.026 318 L CA -1.564 53.346 54.840 0.117 0.000 0.842 318 L CB 3.105 45.252 42.059 0.148 0.000 1.444 318 L HN 0.698 9.014 8.230 0.142 0.000 0.409 319 G N -2.744 106.114 108.800 0.096 0.000 2.278 319 G HA2 -0.127 nan 3.960 nan 0.000 0.265 319 G HA3 -0.127 nan 3.960 nan 0.000 0.265 319 G C -1.750 173.190 174.900 0.067 0.000 1.329 319 G CA 0.029 45.188 45.100 0.099 0.000 1.017 319 G HN -0.058 8.274 8.290 0.070 0.000 0.472 320 S N 2.124 117.867 115.700 0.072 0.000 2.573 320 S HA -0.035 nan 4.470 nan 0.000 0.297 320 S C -0.237 174.391 174.600 0.047 0.000 1.280 320 S CA 0.578 58.809 58.200 0.051 0.000 1.061 320 S CB -0.621 62.614 63.200 0.059 0.000 0.812 320 S HN 0.080 8.445 8.310 0.091 0.000 0.500 321 P HA -0.184 nan 4.420 nan 0.000 0.215 321 P C 1.612 178.930 177.300 0.030 0.000 1.153 321 P CA 2.595 65.707 63.100 0.021 0.000 0.853 321 P CB 0.297 32.003 31.700 0.010 0.000 0.788 322 E N -1.744 118.482 120.200 0.043 0.000 2.106 322 E HA -0.355 nan 4.350 nan 0.000 0.192 322 E C 2.269 178.919 176.600 0.083 0.000 0.984 322 E CA 3.686 60.121 56.400 0.057 0.000 0.806 322 E CB -0.608 29.130 29.700 0.063 0.000 0.750 322 E HN -0.250 8.134 8.360 0.040 0.000 0.458 323 D N -0.333 120.136 120.400 0.114 0.000 2.117 323 D HA -0.175 nan 4.640 nan 0.000 0.198 323 D C 2.449 178.770 176.300 0.035 0.000 0.982 323 D CA 3.324 57.421 54.000 0.162 0.000 0.828 323 D CB -0.379 40.575 40.800 0.256 0.000 0.967 323 D HN -0.597 7.837 8.370 0.107 0.000 0.464 324 V N 0.113 120.031 119.914 0.007 0.000 2.427 324 V HA -0.348 nan 4.120 nan 0.000 0.248 324 V C 2.246 178.304 176.094 -0.059 0.000 1.051 324 V CA 4.555 66.821 62.300 -0.057 0.000 1.048 324 V CB -0.802 31.008 31.823 -0.023 0.000 0.666 324 V HN 0.034 8.248 8.190 0.040 0.000 0.456 325 T N 2.048 116.593 114.554 -0.015 0.000 2.708 325 T HA -0.383 nan 4.350 nan 0.000 0.266 325 T C 1.254 175.953 174.700 -0.002 0.000 1.037 325 T CA 5.226 67.323 62.100 -0.005 0.000 1.146 325 T CB -0.554 68.321 68.868 0.012 0.000 0.865 325 T HN 0.148 8.391 8.240 0.004 0.000 0.435 326 E N 1.768 121.977 120.200 0.015 0.000 2.130 326 E HA -0.360 nan 4.350 nan 0.000 0.196 326 E C 1.962 178.559 176.600 -0.005 0.000 0.998 326 E CA 3.130 59.557 56.400 0.045 0.000 0.806 326 E CB -0.172 29.603 29.700 0.125 0.000 0.738 326 E HN -0.339 8.039 8.360 0.029 0.000 0.459 327 L N -0.368 120.752 121.223 -0.172 0.000 2.072 327 L HA -0.198 nan 4.340 nan 0.000 0.205 327 L C 1.467 178.324 176.870 -0.022 0.000 1.079 327 L CA 2.836 57.501 54.840 -0.292 0.000 0.752 327 L CB -0.139 41.537 42.059 -0.639 0.000 0.906 327 L HN -0.608 7.410 8.230 -0.204 0.089 0.436 328 L N -1.507 119.720 121.223 0.005 0.000 2.131 328 L HA -0.534 nan 4.340 nan 0.000 0.210 328 L C 2.202 179.123 176.870 0.085 0.000 1.092 328 L CA 3.440 58.319 54.840 0.065 0.000 0.759 328 L CB -0.666 41.391 42.059 -0.004 0.000 0.903 328 L HN 0.114 8.242 8.230 -0.050 0.072 0.435 329 E N -0.222 120.009 120.200 0.052 0.000 2.047 329 E HA -0.358 nan 4.350 nan 0.000 0.191 329 E C 2.505 179.152 176.600 0.078 0.000 0.987 329 E CA 3.372 59.806 56.400 0.057 0.000 0.799 329 E CB -0.159 29.567 29.700 0.043 0.000 0.752 329 E HN 0.005 8.367 8.360 0.029 0.016 0.449 330 I N -0.066 120.541 120.570 0.061 0.000 2.208 330 I HA -0.550 nan 4.170 nan 0.000 0.245 330 I C 1.962 178.106 176.117 0.045 0.000 1.097 330 I CA 3.970 65.299 61.300 0.050 0.000 1.363 330 I CB -0.322 37.658 38.000 -0.033 0.000 1.051 330 I HN -0.780 7.383 8.210 0.042 0.073 0.413 331 Y N -1.299 118.983 120.300 -0.031 0.000 2.097 331 Y HA -0.561 nan 4.550 nan 0.000 0.282 331 Y C 3.031 178.954 175.900 0.037 0.000 1.152 331 Y CA 4.355 62.430 58.100 -0.041 0.000 1.136 331 Y CB -0.448 37.969 38.460 -0.071 0.000 0.975 331 Y HN -0.224 8.137 8.280 0.134 0.000 0.498 332 Q N -1.469 118.450 119.800 0.198 0.000 2.112 332 Q HA -0.451 nan 4.340 nan 0.000 0.206 332 Q C 2.155 178.224 176.000 0.115 0.000 0.987 332 Q CA 3.154 59.033 55.803 0.126 0.000 0.858 332 Q CB -0.222 28.564 28.738 0.081 0.000 0.905 332 Q HN -0.186 8.200 8.270 0.193 0.000 0.420 333 K N -0.222 120.256 120.400 0.130 0.000 2.152 333 K HA -0.268 nan 4.320 nan 0.000 0.206 333 K C 1.144 177.781 176.600 0.062 0.000 1.048 333 K CA 2.401 58.741 56.287 0.088 0.000 0.933 333 K CB 0.026 32.580 32.500 0.089 0.000 0.721 333 K HN -0.098 8.162 8.250 0.136 0.071 0.447 334 H N -1.580 117.488 119.070 -0.003 0.000 2.605 334 H HA 0.067 nan 4.556 nan 0.000 0.308 334 H C -1.489 173.851 175.328 0.019 0.000 1.080 334 H CA -0.601 55.443 56.048 -0.008 0.000 1.119 334 H CB -0.787 28.950 29.762 -0.042 0.000 1.479 334 H HN -0.538 7.798 8.280 0.343 0.150 0.537 335 A N 0.000 122.891 122.820 0.118 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.089 52.037 0.087 0.000 0.836 335 A CB 0.000 19.057 19.000 0.095 0.000 0.831 335 A HN 0.000 8.126 8.150 0.092 0.079 0.486