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 2dyv_1_A DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCICHDGMIP ELAREAAYKG CNVYIRISGY STQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG YDNVFYYFGE GQICNFDGTT LVQGHRNPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR GYVAKPGGEH DAGLTYIKDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 4.042 3.960 0.136 0.000 0.244 13 G C 0.000 174.796 174.900 -0.173 0.000 0.946 13 G CA 0.000 44.860 45.100 -0.400 0.000 0.502 14 F N -0.032 119.671 119.950 -0.413 0.000 2.599 14 F HA 0.863 5.475 4.527 0.143 0.000 0.311 14 F C -1.376 174.256 175.800 -0.280 0.000 1.076 14 F CA -1.680 56.158 58.000 -0.270 0.000 0.937 14 F CB 1.916 40.788 39.000 -0.214 0.000 1.282 14 F HN 0.528 nan 8.300 nan 0.000 0.460 15 L N 3.665 124.810 121.223 -0.131 0.000 2.292 15 L HA 0.743 5.164 4.340 0.136 0.000 0.284 15 L C -1.050 175.753 176.870 -0.113 0.000 1.065 15 L CA -0.612 54.102 54.840 -0.209 0.000 0.806 15 L CB 1.406 43.417 42.059 -0.080 0.000 1.175 15 L HN 0.773 nan 8.230 nan 0.000 0.431 16 V N 5.283 125.043 119.914 -0.256 0.000 2.667 16 V HA 0.928 5.130 4.120 0.136 0.000 0.308 16 V C -0.455 175.519 176.094 -0.200 0.000 1.048 16 V CA -0.061 62.156 62.300 -0.139 0.000 0.928 16 V CB 1.752 33.478 31.823 -0.162 0.000 1.004 16 V HN 1.029 nan 8.190 nan 0.000 0.444 17 A N 5.046 127.750 122.820 -0.194 0.000 2.343 17 A HA 0.934 5.336 4.320 0.136 0.000 0.308 17 A C -0.371 177.065 177.584 -0.246 0.000 1.092 17 A CA -0.139 51.739 52.037 -0.265 0.000 0.751 17 A CB 1.505 20.316 19.000 -0.315 0.000 1.203 17 A HN 1.754 nan 8.150 nan 0.000 0.452 18 A N 2.471 125.161 122.820 -0.216 0.000 2.288 18 A HA 0.684 5.086 4.320 0.136 0.000 0.320 18 A C -0.754 176.715 177.584 -0.191 0.000 1.217 18 A CA -0.374 51.543 52.037 -0.200 0.000 0.840 18 A CB 0.057 18.994 19.000 -0.106 0.000 1.179 18 A HN 0.652 nan 8.150 nan 0.000 0.504 19 I N 1.811 122.217 120.570 -0.272 0.000 2.304 19 I HA 0.169 4.421 4.170 0.136 0.000 0.291 19 I C 0.608 176.719 176.117 -0.010 0.000 1.018 19 I CA 0.302 61.501 61.300 -0.169 0.000 1.260 19 I CB 1.321 39.111 38.000 -0.349 0.000 1.390 19 I HN 0.653 nan 8.210 nan 0.000 0.475 20 Q N 5.586 125.402 119.800 0.026 0.000 3.026 20 Q HA 0.162 4.583 4.340 0.136 0.000 0.258 20 Q C -0.619 175.366 176.000 -0.025 0.000 1.388 20 Q CA -0.260 55.554 55.803 0.018 0.000 1.000 20 Q CB -0.057 28.671 28.738 -0.016 0.000 1.634 20 Q HN 0.506 nan 8.270 nan 0.000 0.571 21 F N 4.478 124.374 119.950 -0.090 0.000 2.504 21 F HA 0.231 4.839 4.527 0.134 0.000 0.369 21 F C -2.092 173.552 175.800 -0.260 0.000 1.082 21 F CA -2.358 55.529 58.000 -0.188 0.000 1.216 21 F CB 0.837 39.895 39.000 0.097 0.000 1.108 21 F HN 0.248 nan 8.300 nan 0.000 0.554 22 P HA 0.181 nan 4.420 nan 0.000 0.301 22 P C -1.180 175.623 177.300 -0.828 0.000 1.348 22 P CA -0.287 62.307 63.100 -0.843 0.000 0.826 22 P CB 1.914 32.834 31.700 -1.300 0.000 0.945 23 V N 6.680 126.566 119.914 -0.047 0.000 2.394 23 V HA 0.392 4.594 4.120 0.136 0.000 0.282 23 V C -2.016 174.236 176.094 0.263 0.000 1.031 23 V CA -2.736 59.668 62.300 0.174 0.000 0.881 23 V CB 1.525 33.612 31.823 0.440 0.000 0.982 23 V HN 0.490 nan 8.190 nan 0.000 0.451 24 P HA 0.190 nan 4.420 nan 0.000 0.275 24 P C 0.006 177.454 177.300 0.246 0.000 1.270 24 P CA -0.249 62.983 63.100 0.220 0.000 0.791 24 P CB 0.747 32.522 31.700 0.124 0.000 1.089 25 I N -0.463 120.229 120.570 0.204 0.000 2.648 25 I HA 0.011 4.263 4.170 0.136 0.000 0.284 25 I C 0.200 176.421 176.117 0.173 0.000 1.153 25 I CA 0.118 61.526 61.300 0.181 0.000 1.426 25 I CB 0.329 38.410 38.000 0.135 0.000 1.381 25 I HN -0.049 nan 8.210 nan 0.000 0.571 26 V N 7.025 127.068 119.914 0.214 0.000 2.357 26 V HA 0.259 4.461 4.120 0.136 0.000 0.284 26 V C 0.388 176.688 176.094 0.344 0.000 1.018 26 V CA -0.526 61.911 62.300 0.227 0.000 0.841 26 V CB 1.174 33.138 31.823 0.235 0.000 0.991 26 V HN 0.724 nan 8.190 nan 0.000 0.437 27 N N 2.375 121.243 118.700 0.279 0.000 2.171 27 N HA 0.138 4.960 4.740 0.136 0.000 0.212 27 N C 0.220 175.955 175.510 0.375 0.000 1.184 27 N CA 0.233 53.482 53.050 0.331 0.000 0.888 27 N CB 1.373 39.962 38.487 0.169 0.000 1.038 27 N HN 0.757 nan 8.380 nan 0.000 0.517 28 S N -1.052 114.785 115.700 0.228 0.000 2.587 28 S HA 0.392 4.944 4.470 0.136 0.000 0.269 28 S C 0.423 174.949 174.600 -0.123 0.000 1.154 28 S CA -0.734 57.536 58.200 0.117 0.000 0.824 28 S CB 2.740 65.995 63.200 0.092 0.000 1.118 28 S HN -0.084 nan 8.310 nan 0.000 0.462 29 R N 1.309 121.759 120.500 -0.083 0.000 2.120 29 R HA 0.023 4.445 4.340 0.136 0.000 0.234 29 R C 1.888 178.154 176.300 -0.057 0.000 1.123 29 R CA 2.095 58.126 56.100 -0.115 0.000 0.975 29 R CB -0.808 29.468 30.300 -0.041 0.000 0.866 29 R HN 0.683 nan 8.270 nan 0.000 0.446 30 K N 0.745 121.138 120.400 -0.011 0.000 2.044 30 K HA -0.151 4.251 4.320 0.136 0.000 0.210 30 K C 1.277 177.900 176.600 0.039 0.000 1.049 30 K CA 2.311 58.609 56.287 0.018 0.000 0.927 30 K CB -0.500 32.017 32.500 0.027 0.000 0.713 30 K HN 0.247 nan 8.250 nan 0.000 0.443 31 D N -0.035 120.377 120.400 0.020 0.000 2.178 31 D HA -0.106 4.616 4.640 0.136 0.000 0.202 31 D C 1.951 178.300 176.300 0.082 0.000 0.974 31 D CA 1.192 55.224 54.000 0.053 0.000 0.841 31 D CB -0.085 40.740 40.800 0.041 0.000 0.953 31 D HN 0.315 nan 8.370 nan 0.000 0.478 32 I N 1.085 121.640 120.570 -0.025 0.000 2.202 32 I HA -0.214 4.038 4.170 0.136 0.000 0.242 32 I C 1.762 177.884 176.117 0.008 0.000 1.091 32 I CA 0.979 62.259 61.300 -0.032 0.000 1.368 32 I CB -0.111 37.798 38.000 -0.153 0.000 1.058 32 I HN -0.148 nan 8.210 nan 0.000 0.410 33 D N -0.233 120.166 120.400 -0.001 0.000 2.178 33 D HA -0.228 4.494 4.640 0.136 0.000 0.201 33 D C 2.001 178.327 176.300 0.044 0.000 0.980 33 D CA 1.157 55.153 54.000 -0.008 0.000 0.842 33 D CB -0.464 40.330 40.800 -0.011 0.000 0.948 33 D HN 0.431 nan 8.370 nan 0.000 0.472 34 H N 1.212 120.296 119.070 0.023 0.000 2.321 34 H HA -0.083 4.555 4.556 0.136 0.000 0.300 34 H C 1.501 176.900 175.328 0.118 0.000 1.087 34 H CA 1.274 57.361 56.048 0.066 0.000 1.319 34 H CB 0.287 30.093 29.762 0.074 0.000 1.379 34 H HN 0.016 nan 8.280 nan 0.000 0.501 35 N N 0.894 119.724 118.700 0.216 0.000 2.104 35 N HA -0.125 4.697 4.740 0.136 0.000 0.190 35 N C 2.333 177.905 175.510 0.102 0.000 1.024 35 N CA 1.163 54.356 53.050 0.238 0.000 0.853 35 N CB -0.398 38.246 38.487 0.263 0.000 1.008 35 N HN 0.457 nan 8.380 nan 0.000 0.424 36 I N 1.287 121.871 120.570 0.024 0.000 2.179 36 I HA -0.210 4.042 4.170 0.136 0.000 0.242 36 I C 2.028 178.126 176.117 -0.032 0.000 1.088 36 I CA 1.102 62.374 61.300 -0.047 0.000 1.357 36 I CB -0.138 37.726 38.000 -0.228 0.000 1.051 36 I HN 0.033 nan 8.210 nan 0.000 0.409 37 E N 0.241 120.411 120.200 -0.050 0.000 2.106 37 E HA -0.183 4.249 4.350 0.136 0.000 0.192 37 E C 2.270 178.872 176.600 0.003 0.000 0.984 37 E CA 1.290 57.667 56.400 -0.038 0.000 0.806 37 E CB -0.440 29.223 29.700 -0.062 0.000 0.750 37 E HN 0.325 nan 8.360 nan 0.000 0.458 38 S N 0.485 116.186 115.700 0.001 0.000 2.359 38 S HA -0.121 4.431 4.470 0.136 0.000 0.224 38 S C 2.103 176.885 174.600 0.302 0.000 1.035 38 S CA 0.876 59.186 58.200 0.183 0.000 1.018 38 S CB -0.207 63.188 63.200 0.324 0.000 0.876 38 S HN 0.175 nan 8.310 nan 0.000 0.448 39 I N 0.909 121.531 120.570 0.086 0.000 2.226 39 I HA -0.172 4.080 4.170 0.136 0.000 0.245 39 I C 2.194 178.248 176.117 -0.105 0.000 1.100 39 I CA 1.304 62.438 61.300 -0.277 0.000 1.374 39 I CB -0.329 37.241 38.000 -0.716 0.000 1.057 39 I HN 0.339 nan 8.210 nan 0.000 0.413 40 I N 0.234 120.808 120.570 0.007 0.000 2.226 40 I HA -0.283 3.969 4.170 0.136 0.000 0.245 40 I C 2.722 178.905 176.117 0.109 0.000 1.100 40 I CA 1.329 62.653 61.300 0.040 0.000 1.374 40 I CB -0.367 37.678 38.000 0.076 0.000 1.057 40 I HN 0.131 nan 8.210 nan 0.000 0.413 41 R N 0.038 120.637 120.500 0.165 0.000 2.091 41 R HA -0.151 4.271 4.340 0.136 0.000 0.238 41 R C 2.298 178.722 176.300 0.207 0.000 1.136 41 R CA 2.053 58.268 56.100 0.192 0.000 0.959 41 R CB -0.748 29.622 30.300 0.118 0.000 0.856 41 R HN 0.365 nan 8.270 nan 0.000 0.437 42 T N 1.927 116.645 114.554 0.273 0.000 2.746 42 T HA -0.131 4.301 4.350 0.136 0.000 0.267 42 T C 1.828 176.734 174.700 0.343 0.000 1.039 42 T CA 0.977 63.302 62.100 0.375 0.000 1.142 42 T CB -0.172 69.112 68.868 0.693 0.000 0.866 42 T HN 0.194 nan 8.240 nan 0.000 0.444 43 L N 0.383 121.800 121.223 0.324 0.000 1.994 43 L HA -0.181 4.241 4.340 0.136 0.000 0.208 43 L C 2.748 179.661 176.870 0.071 0.000 1.071 43 L CA 1.674 56.644 54.840 0.216 0.000 0.745 43 L CB -0.352 41.779 42.059 0.119 0.000 0.892 43 L HN 0.332 nan 8.230 nan 0.000 0.431 44 H N -0.263 118.912 119.070 0.173 0.000 2.353 44 H HA -0.108 4.530 4.556 0.136 0.000 0.300 44 H C 2.226 177.619 175.328 0.108 0.000 1.090 44 H CA 1.397 57.517 56.048 0.119 0.000 1.327 44 H CB -0.422 29.392 29.762 0.086 0.000 1.383 44 H HN 0.539 nan 8.280 nan 0.000 0.508 45 A N 0.514 123.467 122.820 0.221 0.000 1.933 45 A HA -0.154 4.248 4.320 0.136 0.000 0.218 45 A C 2.611 180.292 177.584 0.162 0.000 1.175 45 A CA 2.037 54.165 52.037 0.151 0.000 0.628 45 A CB -0.791 18.277 19.000 0.114 0.000 0.814 45 A HN 0.406 nan 8.150 nan 0.000 0.444 46 T N -0.386 114.285 114.554 0.194 0.000 2.777 46 T HA -0.105 4.327 4.350 0.136 0.000 0.266 46 T C 2.061 176.909 174.700 0.247 0.000 1.040 46 T CA 1.724 63.968 62.100 0.239 0.000 1.141 46 T CB -0.151 68.807 68.868 0.150 0.000 0.868 46 T HN 0.455 nan 8.240 nan 0.000 0.444 47 K N 1.955 122.464 120.400 0.181 0.000 2.097 47 K HA 0.141 4.543 4.320 0.136 0.000 0.206 47 K C 2.230 178.913 176.600 0.138 0.000 1.049 47 K CA 1.366 57.750 56.287 0.161 0.000 0.933 47 K CB -0.833 31.758 32.500 0.151 0.000 0.717 47 K HN 0.253 nan 8.250 nan 0.000 0.442 48 A N -0.239 122.654 122.820 0.123 0.000 1.902 48 A HA -0.025 4.377 4.320 0.136 0.000 0.217 48 A C 2.366 179.963 177.584 0.021 0.000 1.181 48 A CA 1.879 53.958 52.037 0.069 0.000 0.623 48 A CB -1.131 17.906 19.000 0.062 0.000 0.818 48 A HN 0.460 nan 8.150 nan 0.000 0.443 49 G N -2.742 106.067 108.800 0.015 0.000 2.551 49 G HA2 0.173 4.215 3.960 0.136 0.000 0.216 49 G HA3 0.173 4.215 3.960 0.136 0.000 0.216 49 G C 0.238 174.907 174.900 -0.386 0.000 1.137 49 G CA 0.449 45.443 45.100 -0.176 0.000 0.798 49 G HN 0.481 nan 8.290 nan 0.000 0.536 50 Y N -0.174 120.143 120.300 0.028 0.000 2.662 50 Y HA 0.337 4.960 4.550 0.122 0.000 0.358 50 Y C -1.846 174.071 175.900 0.027 0.000 1.041 50 Y CA -2.004 56.109 58.100 0.022 0.000 1.184 50 Y CB 1.992 40.460 38.460 0.014 0.000 1.114 50 Y HN -0.002 nan 8.280 nan 0.000 0.650 51 P HA -0.160 nan 4.420 nan 0.000 0.218 51 P C 1.623 178.978 177.300 0.093 0.000 1.146 51 P CA 1.728 64.880 63.100 0.086 0.000 0.813 51 P CB 0.368 32.097 31.700 0.049 0.000 0.778 52 G N -0.924 107.938 108.800 0.103 0.000 2.813 52 G HA2 -0.016 4.026 3.960 0.136 0.000 0.209 52 G HA3 -0.016 4.026 3.960 0.136 0.000 0.209 52 G C 0.337 175.293 174.900 0.093 0.000 1.150 52 G CA -0.079 45.073 45.100 0.087 0.000 0.785 52 G HN 0.275 nan 8.290 nan 0.000 0.535 53 V N 0.547 120.528 119.914 0.111 0.000 2.585 53 V HA 0.177 4.379 4.120 0.136 0.000 0.296 53 V C 0.714 176.870 176.094 0.103 0.000 1.035 53 V CA 0.467 62.819 62.300 0.087 0.000 1.084 53 V CB 1.136 32.994 31.823 0.059 0.000 0.953 53 V HN 0.512 nan 8.190 nan 0.000 0.483 54 E N 4.636 124.916 120.200 0.133 0.000 2.514 54 E HA 0.252 4.684 4.350 0.136 0.000 0.215 54 E C -0.721 175.964 176.600 0.141 0.000 0.946 54 E CA -0.184 56.302 56.400 0.142 0.000 1.038 54 E CB 1.143 30.910 29.700 0.112 0.000 1.069 54 E HN 0.463 nan 8.360 nan 0.000 0.503 55 L N 1.415 122.701 121.223 0.106 0.000 2.482 55 L HA 0.457 4.879 4.340 0.136 0.000 0.269 55 L C -1.769 175.086 176.870 -0.025 0.000 0.967 55 L CA -0.447 54.420 54.840 0.046 0.000 0.851 55 L CB 1.442 43.517 42.059 0.027 0.000 1.242 55 L HN -0.118 nan 8.230 nan 0.000 0.404 56 I N 6.206 126.725 120.570 -0.085 0.000 2.436 56 I HA 0.487 4.739 4.170 0.136 0.000 0.289 56 I C -0.743 175.165 176.117 -0.349 0.000 1.010 56 I CA -0.508 60.665 61.300 -0.212 0.000 1.098 56 I CB 1.880 39.786 38.000 -0.156 0.000 1.266 56 I HN 0.489 nan 8.210 nan 0.000 0.434 57 I N 6.011 126.315 120.570 -0.443 0.000 2.418 57 I HA 0.392 4.644 4.170 0.136 0.000 0.287 57 I C -0.814 174.977 176.117 -0.544 0.000 1.008 57 I CA -0.373 60.688 61.300 -0.398 0.000 1.104 57 I CB 1.332 39.193 38.000 -0.233 0.000 1.264 57 I HN 0.302 nan 8.210 nan 0.000 0.438 58 F N 6.728 126.498 119.950 -0.300 0.000 2.425 58 F HA 0.551 5.163 4.527 0.142 0.000 0.331 58 F C -2.087 173.638 175.800 -0.126 0.000 1.085 58 F CA -2.185 55.684 58.000 -0.218 0.000 1.028 58 F CB 0.922 39.725 39.000 -0.329 0.000 1.177 58 F HN 0.205 nan 8.300 nan 0.000 0.487 59 P HA 0.060 nan 4.420 nan 0.000 0.274 59 P C -0.775 176.590 177.300 0.107 0.000 1.256 59 P CA -0.647 62.528 63.100 0.125 0.000 0.795 59 P CB 0.483 32.298 31.700 0.191 0.000 1.038 60 E N 0.268 120.506 120.200 0.063 0.000 2.452 60 E HA -0.097 4.335 4.350 0.136 0.000 0.261 60 E C -0.398 176.266 176.600 0.106 0.000 0.987 60 E CA 0.202 56.563 56.400 -0.065 0.000 0.926 60 E CB -0.168 29.430 29.700 -0.171 0.000 0.934 60 E HN 0.396 nan 8.360 nan 0.000 0.452 61 Y N 0.421 120.820 120.300 0.165 0.000 4.907 61 Y HA -0.327 4.305 4.550 0.135 0.000 0.246 61 Y C 1.732 177.776 175.900 0.239 0.000 0.968 61 Y CA 0.999 59.232 58.100 0.222 0.000 1.961 61 Y CB -2.492 36.145 38.460 0.296 0.000 1.487 61 Y HN 0.603 nan 8.280 nan 0.000 0.575 62 S N -2.499 113.379 115.700 0.295 0.000 2.447 62 S HA -0.131 4.421 4.470 0.136 0.000 0.233 62 S C 1.675 176.366 174.600 0.151 0.000 1.006 62 S CA 1.399 59.748 58.200 0.248 0.000 0.957 62 S CB -0.239 62.988 63.200 0.044 0.000 0.773 62 S HN 0.528 nan 8.310 nan 0.000 0.507 63 T N 1.719 116.363 114.554 0.150 0.000 2.852 63 T HA 0.102 4.533 4.350 0.136 0.000 0.256 63 T C 1.653 176.454 174.700 0.168 0.000 1.038 63 T CA 1.094 63.282 62.100 0.147 0.000 1.141 63 T CB -0.177 68.785 68.868 0.156 0.000 0.869 63 T HN 0.473 nan 8.240 nan 0.000 0.439 64 Q N -0.357 119.578 119.800 0.226 0.000 2.214 64 Q HA 0.443 4.865 4.340 0.136 0.000 0.229 64 Q C 1.043 177.238 176.000 0.324 0.000 0.835 64 Q CA 0.130 56.064 55.803 0.219 0.000 0.953 64 Q CB 1.223 30.111 28.738 0.251 0.000 1.131 64 Q HN 0.528 nan 8.270 nan 0.000 0.501 65 G N 1.099 110.128 108.800 0.381 0.000 2.645 65 G HA2 -0.293 3.749 3.960 0.136 0.000 0.239 65 G HA3 -0.293 3.749 3.960 0.136 0.000 0.239 65 G C -0.465 174.612 174.900 0.295 0.000 1.331 65 G CA -0.427 44.888 45.100 0.359 0.000 0.890 65 G HN 0.209 nan 8.290 nan 0.000 0.572 66 L N 0.984 122.271 121.223 0.106 0.000 2.913 66 L HA 0.302 4.724 4.340 0.136 0.000 0.283 66 L C 0.265 176.989 176.870 -0.243 0.000 1.336 66 L CA -0.526 54.196 54.840 -0.197 0.000 0.815 66 L CB 0.644 42.339 42.059 -0.606 0.000 1.188 66 L HN 0.515 nan 8.230 nan 0.000 0.551 67 N N 0.752 119.421 118.700 -0.050 0.000 2.482 67 N HA 0.036 4.858 4.740 0.136 0.000 0.242 67 N C 1.294 176.471 175.510 -0.554 0.000 1.100 67 N CA 0.039 52.983 53.050 -0.177 0.000 0.946 67 N CB 1.190 39.704 38.487 0.046 0.000 1.227 67 N HN 0.339 nan 8.380 nan 0.000 0.508 68 T N -0.167 113.852 114.554 -0.892 0.000 3.051 68 T HA -0.009 4.423 4.350 0.136 0.000 0.269 68 T C 1.446 175.696 174.700 -0.750 0.000 1.127 68 T CA 0.798 62.020 62.100 -1.463 0.000 1.107 68 T CB 0.064 68.244 68.868 -1.146 0.000 0.898 68 T HN 0.334 nan 8.240 nan 0.000 0.517 69 A N 0.965 123.521 122.820 -0.441 0.000 2.132 69 A HA 0.257 4.659 4.320 0.136 0.000 0.213 69 A C 2.165 179.614 177.584 -0.225 0.000 1.154 69 A CA 0.213 52.102 52.037 -0.245 0.000 0.753 69 A CB 0.053 18.944 19.000 -0.182 0.000 0.826 69 A HN 0.296 nan 8.150 nan 0.000 0.469 70 K N -1.311 118.874 120.400 -0.359 0.000 2.491 70 K HA 0.048 4.449 4.320 0.136 0.000 0.211 70 K C 1.244 177.586 176.600 -0.430 0.000 1.210 70 K CA 0.301 56.229 56.287 -0.598 0.000 1.003 70 K CB -0.061 31.636 32.500 -1.339 0.000 1.009 70 K HN 0.771 nan 8.250 nan 0.000 0.577 71 W N 1.087 122.233 121.300 -0.257 0.000 2.611 71 W HA 0.049 4.790 4.660 0.135 0.000 0.251 71 W C 0.703 177.330 176.519 0.181 0.000 1.265 71 W CA 0.167 57.580 57.345 0.113 0.000 1.295 71 W CB -1.230 28.382 29.460 0.253 0.000 1.129 71 W HN -0.124 nan 8.180 nan 0.000 0.630 72 L N 1.925 123.339 121.223 0.319 0.000 2.640 72 L HA 0.153 4.575 4.340 0.136 0.000 0.230 72 L C 1.411 178.348 176.870 0.113 0.000 1.123 72 L CA 0.228 55.124 54.840 0.093 0.000 0.900 72 L CB -0.473 41.576 42.059 -0.017 0.000 1.146 72 L HN -0.086 nan 8.230 nan 0.000 0.484 73 S N -1.405 114.377 115.700 0.137 0.000 2.601 73 S HA 0.143 4.695 4.470 0.136 0.000 0.271 73 S C 1.099 175.813 174.600 0.189 0.000 1.305 73 S CA -0.714 57.559 58.200 0.122 0.000 1.022 73 S CB 1.262 64.500 63.200 0.064 0.000 0.940 73 S HN 0.084 nan 8.310 nan 0.000 0.525 74 E N 1.374 121.659 120.200 0.142 0.000 2.118 74 E HA -0.222 4.210 4.350 0.136 0.000 0.195 74 E C 1.748 178.454 176.600 0.177 0.000 0.992 74 E CA 1.492 57.972 56.400 0.133 0.000 0.804 74 E CB -0.368 29.384 29.700 0.087 0.000 0.741 74 E HN 0.964 nan 8.360 nan 0.000 0.458 75 E N -0.493 119.846 120.200 0.231 0.000 2.209 75 E HA -0.176 4.255 4.350 0.136 0.000 0.196 75 E C 1.009 177.787 176.600 0.297 0.000 0.993 75 E CA 0.744 57.303 56.400 0.266 0.000 0.819 75 E CB -0.013 29.896 29.700 0.349 0.000 0.745 75 E HN 0.131 nan 8.360 nan 0.000 0.477 76 F N 0.138 120.160 119.950 0.120 0.000 2.695 76 F HA 0.305 4.913 4.527 0.136 0.000 0.303 76 F C 0.247 176.142 175.800 0.159 0.000 1.091 76 F CA 0.111 58.207 58.000 0.160 0.000 1.300 76 F CB 0.504 39.639 39.000 0.225 0.000 1.071 76 F HN -0.118 nan 8.300 nan 0.000 0.578 77 L N 0.708 122.078 121.223 0.246 0.000 2.342 77 L HA 0.563 4.985 4.340 0.136 0.000 0.271 77 L C -0.550 176.370 176.870 0.084 0.000 1.008 77 L CA -0.668 54.270 54.840 0.165 0.000 0.818 77 L CB 2.218 44.370 42.059 0.155 0.000 1.296 77 L HN -0.206 nan 8.230 nan 0.000 0.427 78 L N 0.637 121.891 121.223 0.052 0.000 2.309 78 L HA 0.567 4.988 4.340 0.136 0.000 0.261 78 L C -1.060 175.817 176.870 0.013 0.000 1.021 78 L CA -1.062 53.787 54.840 0.016 0.000 0.823 78 L CB 2.195 44.248 42.059 -0.009 0.000 1.366 78 L HN 0.461 nan 8.230 nan 0.000 0.423 79 D N 0.733 121.131 120.400 -0.002 0.000 2.225 79 D HA 0.437 5.159 4.640 0.136 0.000 0.249 79 D C -0.755 175.539 176.300 -0.010 0.000 1.052 79 D CA -0.158 53.841 54.000 -0.001 0.000 0.909 79 D CB 2.675 43.471 40.800 -0.007 0.000 1.186 79 D HN 0.010 nan 8.370 nan 0.000 0.431 80 V N 3.719 123.630 119.914 -0.004 0.000 2.380 80 V HA 0.268 4.470 4.120 0.136 0.000 0.286 80 V C -2.018 174.069 176.094 -0.012 0.000 1.015 80 V CA -1.283 61.012 62.300 -0.008 0.000 0.834 80 V CB 1.457 33.276 31.823 -0.006 0.000 1.009 80 V HN 0.442 nan 8.190 nan 0.000 0.428 81 P HA 0.659 nan 4.420 nan 0.000 0.276 81 P C -0.030 177.253 177.300 -0.029 0.000 1.252 81 P CA 0.102 63.189 63.100 -0.021 0.000 0.802 81 P CB 2.067 33.755 31.700 -0.021 0.000 1.035 82 G N 0.081 108.853 108.800 -0.046 0.000 2.619 82 G HA2 0.299 4.341 3.960 0.136 0.000 0.305 82 G HA3 0.299 4.341 3.960 0.136 0.000 0.305 82 G C 0.384 175.235 174.900 -0.081 0.000 1.330 82 G CA -0.425 44.643 45.100 -0.054 0.000 0.789 82 G HN 0.475 nan 8.290 nan 0.000 0.487 83 K N -0.306 120.044 120.400 -0.085 0.000 2.209 83 K HA -0.008 4.394 4.320 0.136 0.000 0.204 83 K C 1.550 178.051 176.600 -0.165 0.000 1.048 83 K CA 2.037 58.261 56.287 -0.104 0.000 0.940 83 K CB 0.042 32.490 32.500 -0.086 0.000 0.729 83 K HN 0.325 nan 8.250 nan 0.000 0.451 84 E N 1.203 121.283 120.200 -0.199 0.000 2.046 84 E HA -0.123 4.309 4.350 0.136 0.000 0.190 84 E C 2.207 178.526 176.600 -0.468 0.000 0.982 84 E CA 2.057 58.250 56.400 -0.344 0.000 0.800 84 E CB -0.425 29.087 29.700 -0.313 0.000 0.756 84 E HN 0.610 nan 8.360 nan 0.000 0.449 85 T N -0.525 113.865 114.554 -0.273 0.000 2.881 85 T HA -0.120 4.311 4.350 0.136 0.000 0.270 85 T C 1.573 176.177 174.700 -0.162 0.000 1.068 85 T CA 0.898 62.892 62.100 -0.177 0.000 1.131 85 T CB -0.100 68.740 68.868 -0.048 0.000 0.871 85 T HN -0.050 nan 8.240 nan 0.000 0.479 86 E N 1.226 121.333 120.200 -0.154 0.000 2.106 86 E HA 0.028 4.460 4.350 0.136 0.000 0.192 86 E C 2.271 178.791 176.600 -0.134 0.000 0.984 86 E CA 0.747 57.079 56.400 -0.114 0.000 0.806 86 E CB -0.352 29.293 29.700 -0.092 0.000 0.750 86 E HN 0.554 nan 8.360 nan 0.000 0.458 87 L N -0.075 121.019 121.223 -0.215 0.000 2.046 87 L HA -0.202 4.220 4.340 0.136 0.000 0.208 87 L C 2.506 179.263 176.870 -0.189 0.000 1.077 87 L CA 1.086 55.795 54.840 -0.218 0.000 0.747 87 L CB -0.531 41.347 42.059 -0.302 0.000 0.896 87 L HN 0.108 nan 8.230 nan 0.000 0.432 88 Y N -0.002 120.094 120.300 -0.340 0.000 2.181 88 Y HA -0.191 4.442 4.550 0.138 0.000 0.288 88 Y C 2.636 178.351 175.900 -0.308 0.000 1.146 88 Y CA 0.603 58.369 58.100 -0.557 0.000 1.164 88 Y CB -1.140 36.626 38.460 -1.156 0.000 0.982 88 Y HN 0.122 nan 8.280 nan 0.000 0.515 89 A N 0.149 122.942 122.820 -0.045 0.000 1.902 89 A HA -0.256 4.146 4.320 0.136 0.000 0.217 89 A C 2.355 179.941 177.584 0.005 0.000 1.181 89 A CA 2.005 54.038 52.037 -0.007 0.000 0.623 89 A CB -0.717 18.271 19.000 -0.020 0.000 0.818 89 A HN 0.430 nan 8.150 nan 0.000 0.443 90 K N -0.272 120.124 120.400 -0.007 0.000 2.032 90 K HA -0.135 4.267 4.320 0.136 0.000 0.209 90 K C 2.140 178.782 176.600 0.070 0.000 1.048 90 K CA 1.423 57.720 56.287 0.017 0.000 0.927 90 K CB -0.376 32.124 32.500 0.001 0.000 0.712 90 K HN 0.355 nan 8.250 nan 0.000 0.441 91 A N 0.786 123.657 122.820 0.086 0.000 1.902 91 A HA -0.178 4.224 4.320 0.136 0.000 0.217 91 A C 2.443 180.085 177.584 0.096 0.000 1.181 91 A CA 1.718 53.831 52.037 0.127 0.000 0.623 91 A CB -1.012 17.993 19.000 0.008 0.000 0.818 91 A HN 0.592 nan 8.150 nan 0.000 0.443 92 C N -0.883 118.469 119.300 0.086 0.000 2.440 92 C HA -0.035 4.507 4.460 0.136 0.000 0.278 92 C C 2.684 177.698 174.990 0.039 0.000 1.295 92 C CA 1.287 60.353 59.018 0.079 0.000 1.738 92 C CB -0.996 26.805 27.740 0.101 0.000 1.987 92 C HN 0.747 nan 8.230 nan 0.000 0.492 93 K N 1.103 121.523 120.400 0.032 0.000 2.026 93 K HA -0.177 4.225 4.320 0.136 0.000 0.208 93 K C 1.895 178.520 176.600 0.042 0.000 1.048 93 K CA 1.595 57.890 56.287 0.013 0.000 0.929 93 K CB -0.149 32.354 32.500 0.004 0.000 0.713 93 K HN 0.536 nan 8.250 nan 0.000 0.439 94 E N -0.250 120.004 120.200 0.090 0.000 2.072 94 E HA -0.155 4.277 4.350 0.136 0.000 0.191 94 E C 1.819 178.505 176.600 0.143 0.000 0.985 94 E CA 1.126 57.595 56.400 0.114 0.000 0.801 94 E CB -0.073 29.719 29.700 0.153 0.000 0.750 94 E HN 0.436 nan 8.360 nan 0.000 0.452 95 A N 0.801 123.739 122.820 0.198 0.000 2.167 95 A HA -0.064 4.338 4.320 0.136 0.000 0.214 95 A C 0.361 178.001 177.584 0.094 0.000 1.151 95 A CA 0.205 52.349 52.037 0.178 0.000 0.735 95 A CB 0.037 19.138 19.000 0.168 0.000 0.802 95 A HN 0.010 nan 8.150 nan 0.000 0.467 96 K N -0.869 119.563 120.400 0.053 0.000 3.257 96 K HA -0.146 4.256 4.320 0.136 0.000 0.270 96 K C -0.161 176.442 176.600 0.004 0.000 0.984 96 K CA 1.050 57.342 56.287 0.008 0.000 0.739 96 K CB -2.805 29.703 32.500 0.012 0.000 1.351 96 K HN 1.053 nan 8.250 nan 0.000 0.463 97 V N -3.385 116.529 119.914 0.001 0.000 3.074 97 V HA 0.633 4.835 4.120 0.136 0.000 0.314 97 V C 0.044 176.118 176.094 -0.034 0.000 1.117 97 V CA -1.320 60.999 62.300 0.032 0.000 1.014 97 V CB 1.752 33.620 31.823 0.075 0.000 1.057 97 V HN 0.143 nan 8.190 nan 0.000 0.438 98 Y N 0.824 121.103 120.300 -0.036 0.000 2.319 98 Y HA 0.711 5.342 4.550 0.136 0.000 0.328 98 Y C 1.038 176.899 175.900 -0.065 0.000 1.133 98 Y CA 0.762 58.831 58.100 -0.050 0.000 1.265 98 Y CB 1.636 40.029 38.460 -0.112 0.000 1.218 98 Y HN 1.048 nan 8.280 nan 0.000 0.508 99 G N 1.506 110.353 108.800 0.078 0.000 2.591 99 G HA2 0.586 4.628 3.960 0.136 0.000 0.306 99 G HA3 0.586 4.628 3.960 0.136 0.000 0.306 99 G C -1.898 172.755 174.900 -0.412 0.000 1.334 99 G CA -0.731 44.250 45.100 -0.197 0.000 0.981 99 G HN 0.448 nan 8.290 nan 0.000 0.491 100 V N 1.468 120.970 119.914 -0.688 0.000 2.409 100 V HA 0.654 4.856 4.120 0.136 0.000 0.291 100 V C -0.942 174.708 176.094 -0.740 0.000 1.020 100 V CA -0.554 61.453 62.300 -0.488 0.000 0.848 100 V CB 0.706 32.379 31.823 -0.250 0.000 0.990 100 V HN 0.575 nan 8.190 nan 0.000 0.430 101 F N 1.590 121.484 119.950 -0.092 0.000 2.577 101 F HA 0.657 5.267 4.527 0.139 0.000 0.318 101 F C 0.369 176.104 175.800 -0.107 0.000 1.065 101 F CA -0.747 57.132 58.000 -0.201 0.000 0.929 101 F CB 2.236 40.948 39.000 -0.481 0.000 1.237 101 F HN 0.378 nan 8.300 nan 0.000 0.468 102 S N 2.230 117.980 115.700 0.083 0.000 2.437 102 S HA 0.819 5.371 4.470 0.136 0.000 0.305 102 S C -1.035 173.585 174.600 0.033 0.000 1.109 102 S CA -0.298 57.908 58.200 0.011 0.000 1.099 102 S CB 0.129 63.308 63.200 -0.035 0.000 1.004 102 S HN 0.499 nan 8.310 nan 0.000 0.475 103 I N 4.934 125.493 120.570 -0.019 0.000 2.478 103 I HA 0.328 4.580 4.170 0.136 0.000 0.287 103 I C -0.529 175.517 176.117 -0.118 0.000 1.042 103 I CA -0.628 60.664 61.300 -0.013 0.000 1.067 103 I CB 2.009 40.026 38.000 0.029 0.000 1.233 103 I HN 0.461 nan 8.210 nan 0.000 0.431 104 M N 5.515 125.040 119.600 -0.124 0.000 2.194 104 M HA 0.200 4.762 4.480 0.136 0.000 0.347 104 M C 0.047 176.303 176.300 -0.073 0.000 1.439 104 M CA 0.314 55.466 55.300 -0.246 0.000 1.131 104 M CB -0.143 32.337 32.600 -0.199 0.000 1.733 104 M HN 0.514 nan 8.290 nan 0.000 0.467 105 E N 3.453 123.615 120.200 -0.063 0.000 2.133 105 E HA 0.226 4.658 4.350 0.136 0.000 0.274 105 E C -0.381 176.259 176.600 0.067 0.000 0.930 105 E CA -0.680 55.737 56.400 0.028 0.000 0.770 105 E CB 1.329 31.062 29.700 0.054 0.000 1.104 105 E HN 0.552 nan 8.360 nan 0.000 0.403 106 R N 4.092 124.625 120.500 0.055 0.000 2.494 106 R HA -0.093 4.329 4.340 0.136 0.000 0.291 106 R C -0.161 176.157 176.300 0.031 0.000 0.953 106 R CA 0.119 56.240 56.100 0.035 0.000 1.098 106 R CB 0.257 30.575 30.300 0.031 0.000 0.911 106 R HN 0.422 nan 8.270 nan 0.000 0.407 107 N N 5.081 123.754 118.700 -0.044 0.000 2.430 107 N HA 0.090 4.912 4.740 0.136 0.000 0.265 107 N C -1.910 173.574 175.510 -0.044 0.000 1.100 107 N CA -1.887 51.115 53.050 -0.080 0.000 0.961 107 N CB 1.594 39.879 38.487 -0.336 0.000 1.075 107 N HN 0.449 nan 8.380 nan 0.000 0.478 108 P HA -0.064 nan 4.420 nan 0.000 0.222 108 P C -0.239 177.039 177.300 -0.037 0.000 1.147 108 P CA 0.920 64.015 63.100 -0.008 0.000 0.790 108 P CB 0.186 31.892 31.700 0.009 0.000 0.780 109 D N -0.354 120.005 120.400 -0.070 0.000 2.365 109 D HA 0.027 4.749 4.640 0.136 0.000 0.237 109 D C 1.069 177.293 176.300 -0.126 0.000 1.190 109 D CA 0.070 54.008 54.000 -0.102 0.000 0.867 109 D CB 0.607 41.320 40.800 -0.145 0.000 1.050 109 D HN -0.026 nan 8.370 nan 0.000 0.491 110 S N 3.207 118.856 115.700 -0.084 0.000 2.555 110 S HA -0.080 4.472 4.470 0.136 0.000 0.230 110 S C 0.950 175.502 174.600 -0.081 0.000 0.978 110 S CA 0.235 58.390 58.200 -0.074 0.000 0.934 110 S CB -0.043 63.132 63.200 -0.042 0.000 0.766 110 S HN 0.415 nan 8.310 nan 0.000 0.533 111 N N 1.321 119.964 118.700 -0.095 0.000 2.322 111 N HA 0.242 5.064 4.740 0.136 0.000 0.194 111 N C -0.456 174.980 175.510 -0.123 0.000 1.126 111 N CA 0.258 53.260 53.050 -0.080 0.000 0.845 111 N CB 0.347 38.802 38.487 -0.054 0.000 0.976 111 N HN 0.569 nan 8.380 nan 0.000 0.475 112 K N 0.528 120.796 120.400 -0.219 0.000 2.426 112 K HA 0.318 4.720 4.320 0.136 0.000 0.251 112 K C -0.669 175.736 176.600 -0.326 0.000 0.941 112 K CA -0.795 55.275 56.287 -0.360 0.000 0.808 112 K CB 1.642 33.674 32.500 -0.779 0.000 1.265 112 K HN -0.162 nan 8.250 nan 0.000 0.432 113 N N 2.672 121.219 118.700 -0.255 0.000 2.415 113 N HA 0.139 4.961 4.740 0.136 0.000 0.248 113 N C -2.390 172.941 175.510 -0.299 0.000 1.271 113 N CA -1.292 51.580 53.050 -0.297 0.000 0.913 113 N CB 0.090 38.343 38.487 -0.390 0.000 1.129 113 N HN 0.322 nan 8.380 nan 0.000 0.444 114 P HA -0.008 nan 4.420 nan 0.000 0.270 114 P C -0.726 176.536 177.300 -0.062 0.000 1.227 114 P CA 0.390 63.438 63.100 -0.086 0.000 0.788 114 P CB 0.308 32.103 31.700 0.158 0.000 0.926 115 Y N -0.438 119.895 120.300 0.056 0.000 2.354 115 Y HA 0.291 4.922 4.550 0.136 0.000 0.322 115 Y C 1.368 177.079 175.900 -0.316 0.000 1.253 115 Y CA -0.273 57.805 58.100 -0.037 0.000 1.272 115 Y CB 0.508 38.911 38.460 -0.094 0.000 1.255 115 Y HN 0.283 nan 8.280 nan 0.000 0.500 116 N N 0.975 119.505 118.700 -0.283 0.000 2.457 116 N HA 0.250 5.072 4.740 0.136 0.000 0.250 116 N C -1.479 173.820 175.510 -0.351 0.000 0.982 116 N CA -0.025 52.629 53.050 -0.660 0.000 0.941 116 N CB 0.755 38.691 38.487 -0.920 0.000 1.120 116 N HN 0.669 nan 8.380 nan 0.000 0.505 117 T N 1.524 115.907 114.554 -0.285 0.000 2.887 117 T HA 0.782 5.214 4.350 0.136 0.000 0.288 117 T C -0.747 173.894 174.700 -0.099 0.000 1.021 117 T CA -0.578 61.413 62.100 -0.182 0.000 1.000 117 T CB 1.593 70.387 68.868 -0.123 0.000 1.034 117 T HN 0.565 nan 8.240 nan 0.000 0.467 118 A N 2.687 125.498 122.820 -0.014 0.000 2.386 118 A HA 0.912 5.314 4.320 0.136 0.000 0.311 118 A C -0.558 177.072 177.584 0.076 0.000 1.068 118 A CA -0.917 51.149 52.037 0.048 0.000 0.743 118 A CB 0.686 19.741 19.000 0.091 0.000 1.258 118 A HN 0.935 nan 8.150 nan 0.000 0.429 119 I N -0.873 119.755 120.570 0.096 0.000 2.740 119 I HA 0.759 5.010 4.170 0.136 0.000 0.303 119 I C -1.119 175.068 176.117 0.116 0.000 1.044 119 I CA -1.059 60.309 61.300 0.113 0.000 1.064 119 I CB 2.015 40.096 38.000 0.135 0.000 1.249 119 I HN 0.462 nan 8.210 nan 0.000 0.433 120 I N 5.192 125.820 120.570 0.098 0.000 2.406 120 I HA 0.466 4.718 4.170 0.136 0.000 0.290 120 I C -0.521 175.678 176.117 0.136 0.000 0.999 120 I CA -0.546 60.812 61.300 0.097 0.000 1.124 120 I CB 1.951 39.990 38.000 0.064 0.000 1.289 120 I HN 0.443 nan 8.210 nan 0.000 0.441 121 I N 5.253 125.928 120.570 0.175 0.000 2.412 121 I HA 0.239 4.491 4.170 0.136 0.000 0.296 121 I C -0.303 175.833 176.117 0.032 0.000 0.987 121 I CA -0.751 60.628 61.300 0.132 0.000 1.180 121 I CB 1.672 39.797 38.000 0.208 0.000 1.340 121 I HN 0.583 nan 8.210 nan 0.000 0.455 122 D N 6.760 127.097 120.400 -0.104 0.000 2.423 122 D HA 0.227 4.949 4.640 0.136 0.000 0.255 122 D C -2.295 173.752 176.300 -0.422 0.000 1.174 122 D CA -2.271 51.441 54.000 -0.479 0.000 1.008 122 D CB 0.415 40.971 40.800 -0.408 0.000 1.101 122 D HN 0.143 nan 8.370 nan 0.000 0.516 123 P HA -0.037 nan 4.420 nan 0.000 0.236 123 P C 0.433 177.635 177.300 -0.164 0.000 1.172 123 P CA 1.010 63.932 63.100 -0.296 0.000 0.759 123 P CB 0.157 31.682 31.700 -0.291 0.000 0.843 124 Q N -1.677 118.025 119.800 -0.162 0.000 2.319 124 Q HA 0.328 4.750 4.340 0.136 0.000 0.202 124 Q C 1.410 177.373 176.000 -0.061 0.000 0.896 124 Q CA 0.635 56.384 55.803 -0.090 0.000 0.942 124 Q CB -0.464 28.226 28.738 -0.081 0.000 1.083 124 Q HN 0.154 nan 8.270 nan 0.000 0.510 125 G N 0.159 108.921 108.800 -0.062 0.000 2.136 125 G HA2 -0.214 3.827 3.960 0.136 0.000 0.242 125 G HA3 -0.214 3.827 3.960 0.136 0.000 0.242 125 G C -0.391 174.495 174.900 -0.023 0.000 0.989 125 G CA -0.150 44.933 45.100 -0.028 0.000 0.682 125 G HN 0.157 nan 8.290 nan 0.000 0.522 126 E N -0.137 120.043 120.200 -0.034 0.000 2.216 126 E HA 0.473 4.904 4.350 0.136 0.000 0.279 126 E C 0.736 177.338 176.600 0.004 0.000 0.997 126 E CA -0.813 55.577 56.400 -0.017 0.000 0.817 126 E CB 1.335 31.021 29.700 -0.023 0.000 1.096 126 E HN 0.378 nan 8.360 nan 0.000 0.393 127 I N 4.138 124.718 120.570 0.017 0.000 2.494 127 I HA -0.008 4.244 4.170 0.136 0.000 0.289 127 I C 1.521 177.657 176.117 0.031 0.000 1.106 127 I CA 0.303 61.626 61.300 0.038 0.000 1.369 127 I CB 0.117 38.138 38.000 0.035 0.000 1.410 127 I HN 0.504 nan 8.210 nan 0.000 0.523 128 I N 4.504 125.102 120.570 0.046 0.000 4.057 128 I HA 0.407 4.658 4.170 0.136 0.000 0.334 128 I C -0.033 176.110 176.117 0.044 0.000 1.308 128 I CA 0.085 61.411 61.300 0.043 0.000 1.125 128 I CB 0.577 38.614 38.000 0.062 0.000 1.034 128 I HN 0.407 nan 8.210 nan 0.000 0.401 129 L N 1.724 122.977 121.223 0.051 0.000 2.526 129 L HA 0.551 4.973 4.340 0.136 0.000 0.263 129 L C -1.438 175.466 176.870 0.057 0.000 0.943 129 L CA -0.469 54.400 54.840 0.048 0.000 0.859 129 L CB 1.966 44.050 42.059 0.041 0.000 1.313 129 L HN 0.077 nan 8.230 nan 0.000 0.406 130 K N 3.760 124.194 120.400 0.055 0.000 2.507 130 K HA 0.410 4.812 4.320 0.136 0.000 0.252 130 K C -2.285 174.365 176.600 0.084 0.000 0.943 130 K CA -0.574 55.742 56.287 0.048 0.000 0.808 130 K CB 1.777 34.279 32.500 0.003 0.000 1.142 130 K HN 0.571 nan 8.250 nan 0.000 0.426 131 Y N 3.182 123.445 120.300 -0.061 0.000 2.406 131 Y HA 0.455 5.087 4.550 0.137 0.000 0.340 131 Y C -1.396 174.442 175.900 -0.103 0.000 0.975 131 Y CA -0.820 57.236 58.100 -0.073 0.000 1.056 131 Y CB 1.556 39.988 38.460 -0.047 0.000 1.210 131 Y HN 0.539 nan 8.280 nan 0.000 0.448 132 R N 4.708 124.687 120.500 -0.869 0.000 2.295 132 R HA 0.290 4.712 4.340 0.136 0.000 0.324 132 R C -0.760 174.914 176.300 -1.043 0.000 0.968 132 R CA -1.085 54.550 56.100 -0.774 0.000 0.837 132 R CB 1.354 31.259 30.300 -0.657 0.000 1.133 132 R HN 0.632 nan 8.270 nan 0.000 0.450 133 K N 3.572 123.565 120.400 -0.679 0.000 2.404 133 K HA -0.135 4.267 4.320 0.136 0.000 0.271 133 K C 0.611 177.094 176.600 -0.196 0.000 1.130 133 K CA 0.263 56.355 56.287 -0.324 0.000 1.181 133 K CB 0.366 32.820 32.500 -0.078 0.000 0.840 133 K HN 0.621 nan 8.250 nan 0.000 0.483 134 L N 4.319 125.479 121.223 -0.104 0.000 2.156 134 L HA -0.047 4.375 4.340 0.136 0.000 0.208 134 L C 0.324 176.873 176.870 -0.535 0.000 1.095 134 L CA 0.751 55.404 54.840 -0.311 0.000 0.770 134 L CB -0.006 41.863 42.059 -0.317 0.000 0.914 134 L HN 0.555 nan 8.230 nan 0.000 0.439 135 F N -0.257 119.788 119.950 0.158 0.000 2.449 135 F HA 0.370 4.979 4.527 0.136 0.000 0.344 135 F C -2.228 173.796 175.800 0.374 0.000 1.180 135 F CA -2.590 55.550 58.000 0.234 0.000 1.209 135 F CB 0.003 39.106 39.000 0.171 0.000 1.440 135 F HN -0.260 nan 8.300 nan 0.000 0.526 136 P HA -0.190 nan 4.420 nan 0.000 0.266 136 P C -0.373 177.188 177.300 0.434 0.000 1.193 136 P CA 0.038 63.371 63.100 0.388 0.000 0.770 136 P CB 0.514 32.371 31.700 0.261 0.000 0.836 137 W N 4.883 126.279 121.300 0.159 0.000 2.585 137 W HA 0.118 4.861 4.660 0.139 0.000 0.337 137 W C -0.435 176.065 176.519 -0.032 0.000 1.226 137 W CA 0.048 57.330 57.345 -0.105 0.000 1.463 137 W CB -0.919 28.515 29.460 -0.044 0.000 1.458 137 W HN 0.280 nan 8.180 nan 0.000 0.458 138 N N 6.517 125.177 118.700 -0.067 0.000 2.417 138 N HA 0.337 5.158 4.740 0.136 0.000 0.300 138 N C -1.420 173.999 175.510 -0.151 0.000 1.102 138 N CA -1.211 51.803 53.050 -0.059 0.000 0.886 138 N CB 1.340 39.852 38.487 0.043 0.000 1.203 138 N HN 0.275 nan 8.380 nan 0.000 0.496 139 P HA 0.176 nan 4.420 nan 0.000 0.255 139 P C 1.116 178.497 177.300 0.135 0.000 1.248 139 P CA 0.196 63.374 63.100 0.131 0.000 0.807 139 P CB 0.617 32.471 31.700 0.257 0.000 1.150 140 I N 0.112 120.589 120.570 -0.155 0.000 2.406 140 I HA -0.018 4.233 4.170 0.136 0.000 0.249 140 I C 0.541 176.680 176.117 0.037 0.000 1.122 140 I CA 0.661 61.709 61.300 -0.420 0.000 1.431 140 I CB 0.267 37.929 38.000 -0.564 0.000 1.087 140 I HN -0.110 nan 8.210 nan 0.000 0.424 141 E N 2.228 122.456 120.200 0.046 0.000 2.227 141 E HA 0.161 4.593 4.350 0.136 0.000 0.282 141 E C -1.872 174.453 176.600 -0.458 0.000 1.015 141 E CA -1.687 54.635 56.400 -0.131 0.000 0.823 141 E CB 0.872 30.662 29.700 0.150 0.000 1.081 141 E HN 0.170 nan 8.360 nan 0.000 0.396 142 P HA 0.031 nan 4.420 nan 0.000 0.268 142 P C -0.793 176.060 177.300 -0.746 0.000 1.329 142 P CA -0.228 62.338 63.100 -0.890 0.000 0.899 142 P CB 0.108 31.199 31.700 -1.015 0.000 1.378 143 W N 0.219 121.330 121.300 -0.316 0.000 2.181 143 W HA 0.151 4.893 4.660 0.136 0.000 0.335 143 W C 0.765 177.173 176.519 -0.186 0.000 1.310 143 W CA -0.817 56.383 57.345 -0.240 0.000 1.226 143 W CB -0.166 29.207 29.460 -0.145 0.000 1.155 143 W HN -0.031 nan 8.180 nan 0.000 0.565 144 Y N 5.670 125.932 120.300 -0.063 0.000 2.610 144 Y HA 0.044 4.676 4.550 0.136 0.000 0.332 144 Y C -1.317 174.623 175.900 0.067 0.000 1.201 144 Y CA -1.837 56.188 58.100 -0.126 0.000 1.465 144 Y CB 0.122 38.329 38.460 -0.421 0.000 1.283 144 Y HN 0.124 nan 8.280 nan 0.000 0.563 145 P HA 0.028 nan 4.420 nan 0.000 0.267 145 P C -0.028 177.361 177.300 0.147 0.000 1.205 145 P CA 0.005 63.072 63.100 -0.056 0.000 0.765 145 P CB 0.560 32.136 31.700 -0.205 0.000 0.828 146 G N 2.804 111.613 108.800 0.015 0.000 2.559 146 G HA2 0.085 4.127 3.960 0.136 0.000 0.235 146 G HA3 0.085 4.127 3.960 0.136 0.000 0.235 146 G C 0.456 175.301 174.900 -0.090 0.000 1.266 146 G CA -0.292 44.744 45.100 -0.107 0.000 0.847 146 G HN 0.635 nan 8.290 nan 0.000 0.583 147 D N 0.375 120.672 120.400 -0.171 0.000 2.540 147 D HA 0.001 4.723 4.640 0.136 0.000 0.229 147 D C 1.193 177.427 176.300 -0.111 0.000 1.250 147 D CA -0.136 53.812 54.000 -0.088 0.000 0.817 147 D CB -0.153 40.636 40.800 -0.019 0.000 1.060 147 D HN 0.353 nan 8.370 nan 0.000 0.508 148 L N 0.338 121.475 121.223 -0.144 0.000 2.818 148 L HA 0.433 4.854 4.340 0.136 0.000 0.243 148 L C 1.385 178.267 176.870 0.020 0.000 1.185 148 L CA -0.027 54.768 54.840 -0.075 0.000 0.988 148 L CB 0.126 42.121 42.059 -0.106 0.000 1.292 148 L HN 0.198 nan 8.230 nan 0.000 0.519 149 G N 1.665 110.485 108.800 0.033 0.000 2.578 149 G HA2 -0.375 3.667 3.960 0.136 0.000 0.275 149 G HA3 -0.375 3.667 3.960 0.136 0.000 0.275 149 G C -0.230 174.797 174.900 0.213 0.000 1.271 149 G CA 0.296 45.452 45.100 0.093 0.000 0.941 149 G HN 0.147 nan 8.290 nan 0.000 0.564 150 M N 3.036 122.734 119.600 0.164 0.000 2.065 150 M HA 0.512 5.074 4.480 0.136 0.000 0.332 150 M C -2.096 174.248 176.300 0.074 0.000 0.988 150 M CA -3.268 52.108 55.300 0.128 0.000 0.944 150 M CB 1.220 33.878 32.600 0.096 0.000 1.357 150 M HN 0.464 nan 8.290 nan 0.000 0.388 151 P HA 0.421 nan 4.420 nan 0.000 0.276 151 P C -1.196 176.113 177.300 0.016 0.000 1.244 151 P CA -0.394 62.736 63.100 0.048 0.000 0.801 151 P CB 1.428 33.167 31.700 0.064 0.000 1.006 152 V N 1.001 120.922 119.914 0.012 0.000 2.789 152 V HA 0.449 4.651 4.120 0.136 0.000 0.311 152 V C 0.467 176.558 176.094 -0.005 0.000 1.073 152 V CA -0.371 61.929 62.300 -0.001 0.000 0.921 152 V CB 1.802 33.623 31.823 -0.003 0.000 1.009 152 V HN 1.001 nan 8.190 nan 0.000 0.426 153 C N 1.616 120.907 119.300 -0.016 0.000 2.973 153 C HA 0.785 5.327 4.460 0.136 0.000 0.329 153 C C -0.412 174.554 174.990 -0.039 0.000 1.327 153 C CA -0.882 58.128 59.018 -0.013 0.000 1.632 153 C CB 1.799 29.544 27.740 0.009 0.000 2.098 153 C HN 0.764 nan 8.230 nan 0.000 0.469 154 E N 0.892 121.076 120.200 -0.026 0.000 2.316 154 E HA 0.503 4.934 4.350 0.136 0.000 0.275 154 E C 0.453 176.987 176.600 -0.110 0.000 1.029 154 E CA 0.513 56.880 56.400 -0.055 0.000 0.871 154 E CB 1.289 30.979 29.700 -0.017 0.000 1.022 154 E HN 0.982 nan 8.360 nan 0.000 0.418 155 G N 3.092 111.719 108.800 -0.289 0.000 3.175 155 G HA2 0.575 4.617 3.960 0.136 0.000 0.255 155 G HA3 0.575 4.617 3.960 0.136 0.000 0.255 155 G C -2.557 171.904 174.900 -0.732 0.000 1.352 155 G CA -1.109 43.561 45.100 -0.717 0.000 1.037 155 G HN 0.294 nan 8.290 nan 0.000 0.556 156 P HA 0.260 nan 4.420 nan 0.000 0.276 156 P C 0.650 177.597 177.300 -0.588 0.000 1.252 156 P CA 0.918 63.592 63.100 -0.709 0.000 0.802 156 P CB 0.905 32.133 31.700 -0.786 0.000 1.035 157 G N 0.369 109.030 108.800 -0.232 0.000 2.341 157 G HA2 -0.100 3.942 3.960 0.136 0.000 0.292 157 G HA3 -0.100 3.942 3.960 0.136 0.000 0.292 157 G C 0.874 175.759 174.900 -0.025 0.000 1.021 157 G CA 0.826 45.900 45.100 -0.044 0.000 0.905 157 G HN 1.083 nan 8.290 nan 0.000 0.508 158 G N -1.878 106.875 108.800 -0.078 0.000 2.148 158 G HA2 0.052 4.094 3.960 0.136 0.000 0.254 158 G HA3 0.052 4.094 3.960 0.136 0.000 0.254 158 G C 0.771 175.633 174.900 -0.064 0.000 0.981 158 G CA 1.243 46.313 45.100 -0.051 0.000 0.670 158 G HN 2.424 nan 8.290 nan 0.000 0.528 159 S N -0.350 115.269 115.700 -0.135 0.000 2.601 159 S HA 0.683 5.235 4.470 0.136 0.000 0.271 159 S C -0.028 174.496 174.600 -0.128 0.000 1.305 159 S CA -0.418 57.713 58.200 -0.116 0.000 1.022 159 S CB 1.863 64.946 63.200 -0.195 0.000 0.940 159 S HN 0.269 nan 8.310 nan 0.000 0.525 160 K N 2.618 122.975 120.400 -0.072 0.000 2.449 160 K HA 0.414 4.815 4.320 0.136 0.000 0.257 160 K C -0.893 175.680 176.600 -0.046 0.000 0.989 160 K CA -0.212 56.037 56.287 -0.064 0.000 0.916 160 K CB 1.220 33.695 32.500 -0.041 0.000 1.136 160 K HN 0.628 nan 8.250 nan 0.000 0.439 161 L N 1.698 122.875 121.223 -0.076 0.000 2.343 161 L HA 0.681 5.103 4.340 0.136 0.000 0.275 161 L C 0.168 177.023 176.870 -0.026 0.000 1.056 161 L CA -0.750 54.054 54.840 -0.059 0.000 0.804 161 L CB 1.538 43.522 42.059 -0.125 0.000 1.203 161 L HN 0.615 nan 8.230 nan 0.000 0.440 162 A N 2.287 125.109 122.820 0.002 0.000 2.539 162 A HA 0.764 5.166 4.320 0.136 0.000 0.296 162 A C -1.527 175.980 177.584 -0.128 0.000 1.073 162 A CA -0.532 51.494 52.037 -0.018 0.000 0.700 162 A CB 2.217 21.269 19.000 0.086 0.000 1.296 162 A HN 0.419 nan 8.150 nan 0.000 0.405 163 V N 1.374 121.133 119.914 -0.258 0.000 2.604 163 V HA 0.674 4.876 4.120 0.136 0.000 0.305 163 V C -0.120 175.596 176.094 -0.631 0.000 1.043 163 V CA -0.246 61.829 62.300 -0.374 0.000 0.888 163 V CB 1.065 32.770 31.823 -0.197 0.000 0.995 163 V HN 1.752 nan 8.190 nan 0.000 0.429 164 C N 5.620 124.559 119.300 -0.601 0.000 2.630 164 C HA 0.794 5.336 4.460 0.136 0.000 0.346 164 C C -0.320 174.604 174.990 -0.111 0.000 1.245 164 C CA -0.999 57.779 59.018 -0.400 0.000 1.804 164 C CB 0.959 28.512 27.740 -0.312 0.000 2.279 164 C HN 0.794 nan 8.230 nan 0.000 0.498 165 I N 2.122 122.760 120.570 0.112 0.000 2.390 165 I HA 0.427 4.678 4.170 0.136 0.000 0.283 165 I C 0.809 176.966 176.117 0.066 0.000 1.016 165 I CA -0.047 61.300 61.300 0.079 0.000 1.151 165 I CB 0.874 38.929 38.000 0.091 0.000 1.293 165 I HN 1.231 nan 8.210 nan 0.000 0.458 166 C N 4.306 123.629 119.300 0.039 0.000 5.479 166 C HA -0.418 4.124 4.460 0.136 0.000 0.305 166 C C 2.588 177.593 174.990 0.025 0.000 2.266 166 C CA 2.051 61.093 59.018 0.041 0.000 2.053 166 C CB -1.460 26.244 27.740 -0.060 0.000 3.233 166 C HN 1.046 nan 8.230 nan 0.000 0.475 167 H N 1.595 120.576 119.070 -0.149 0.000 2.431 167 H HA -0.101 4.536 4.556 0.136 0.000 0.297 167 H C 1.549 176.900 175.328 0.038 0.000 1.115 167 H CA 2.660 58.636 56.048 -0.119 0.000 1.277 167 H CB -0.560 29.139 29.762 -0.106 0.000 1.372 167 H HN 0.718 nan 8.280 nan 0.000 0.516 168 D N -0.446 119.961 120.400 0.012 0.000 2.172 168 D HA -0.153 4.568 4.640 0.136 0.000 0.196 168 D C 2.293 178.544 176.300 -0.082 0.000 0.999 168 D CA 1.553 55.577 54.000 0.039 0.000 0.856 168 D CB -0.940 39.993 40.800 0.222 0.000 0.934 168 D HN 0.652 nan 8.370 nan 0.000 0.453 169 G N -0.197 108.564 108.800 -0.066 0.000 2.625 169 G HA2 -0.164 3.877 3.960 0.136 0.000 0.214 169 G HA3 -0.164 3.877 3.960 0.136 0.000 0.214 169 G C 1.321 176.170 174.900 -0.085 0.000 1.132 169 G CA 0.158 45.225 45.100 -0.054 0.000 0.782 169 G HN 0.147 nan 8.290 nan 0.000 0.538 170 M N 0.443 119.948 119.600 -0.158 0.000 2.595 170 M HA 0.249 4.810 4.480 0.136 0.000 0.248 170 M C 0.145 176.336 176.300 -0.183 0.000 1.119 170 M CA 0.261 55.479 55.300 -0.137 0.000 1.079 170 M CB -0.075 32.462 32.600 -0.104 0.000 1.472 170 M HN -0.011 nan 8.290 nan 0.000 0.501 171 I N 2.764 123.168 120.570 -0.276 0.000 2.307 171 I HA 0.182 4.434 4.170 0.136 0.000 0.287 171 I C -1.403 174.611 176.117 -0.172 0.000 1.054 171 I CA -2.301 58.798 61.300 -0.336 0.000 1.218 171 I CB 0.588 38.135 38.000 -0.755 0.000 1.398 171 I HN -0.069 nan 8.210 nan 0.000 0.475 172 P HA -0.117 nan 4.420 nan 0.000 0.220 172 P C 0.939 178.193 177.300 -0.076 0.000 1.148 172 P CA 1.202 64.274 63.100 -0.046 0.000 0.803 172 P CB 0.607 32.291 31.700 -0.027 0.000 0.782 173 E N -0.324 119.831 120.200 -0.074 0.000 2.153 173 E HA -0.126 4.306 4.350 0.136 0.000 0.194 173 E C 1.907 178.485 176.600 -0.037 0.000 0.988 173 E CA 0.592 56.967 56.400 -0.042 0.000 0.811 173 E CB -0.938 28.770 29.700 0.012 0.000 0.746 173 E HN 0.141 nan 8.360 nan 0.000 0.466 174 L N 0.085 121.290 121.223 -0.030 0.000 2.109 174 L HA 0.073 4.494 4.340 0.136 0.000 0.207 174 L C 1.987 178.820 176.870 -0.062 0.000 1.086 174 L CA 1.659 56.528 54.840 0.048 0.000 0.760 174 L CB -0.705 41.444 42.059 0.151 0.000 0.910 174 L HN 0.097 nan 8.230 nan 0.000 0.437 175 A N -0.424 122.284 122.820 -0.188 0.000 1.933 175 A HA -0.231 4.170 4.320 0.136 0.000 0.218 175 A C 2.420 179.776 177.584 -0.380 0.000 1.175 175 A CA 1.618 53.305 52.037 -0.583 0.000 0.628 175 A CB -0.551 18.180 19.000 -0.448 0.000 0.814 175 A HN 0.434 nan 8.150 nan 0.000 0.444 176 R N 0.304 120.688 120.500 -0.192 0.000 2.083 176 R HA -0.188 4.234 4.340 0.136 0.000 0.237 176 R C 2.038 178.295 176.300 -0.071 0.000 1.137 176 R CA 2.147 58.174 56.100 -0.122 0.000 0.951 176 R CB -0.538 29.697 30.300 -0.107 0.000 0.851 176 R HN 0.544 nan 8.270 nan 0.000 0.434 177 E N -0.038 120.126 120.200 -0.061 0.000 2.058 177 E HA -0.145 4.287 4.350 0.136 0.000 0.194 177 E C 1.746 178.366 176.600 0.033 0.000 0.997 177 E CA 1.905 58.309 56.400 0.007 0.000 0.801 177 E CB -0.524 29.192 29.700 0.026 0.000 0.746 177 E HN 0.398 nan 8.360 nan 0.000 0.450 178 A N 0.946 123.735 122.820 -0.052 0.000 1.883 178 A HA -0.126 4.275 4.320 0.136 0.000 0.217 178 A C 2.510 180.067 177.584 -0.045 0.000 1.186 178 A CA 2.569 54.577 52.037 -0.048 0.000 0.624 178 A CB -1.289 17.640 19.000 -0.118 0.000 0.822 178 A HN 0.434 nan 8.150 nan 0.000 0.444 179 A N -1.700 121.063 122.820 -0.095 0.000 1.883 179 A HA -0.176 4.226 4.320 0.136 0.000 0.217 179 A C 2.162 179.758 177.584 0.020 0.000 1.186 179 A CA 1.780 53.786 52.037 -0.052 0.000 0.624 179 A CB -0.911 18.043 19.000 -0.076 0.000 0.822 179 A HN 0.741 nan 8.150 nan 0.000 0.444 180 Y N 0.522 120.779 120.300 -0.071 0.000 2.315 180 Y HA -0.144 4.488 4.550 0.136 0.000 0.288 180 Y C 1.848 177.727 175.900 -0.035 0.000 1.154 180 Y CA 2.089 60.161 58.100 -0.046 0.000 1.229 180 Y CB -0.086 38.347 38.460 -0.044 0.000 0.980 180 Y HN 0.278 nan 8.280 nan 0.000 0.540 181 K N -1.032 119.388 120.400 0.034 0.000 2.404 181 K HA 0.239 4.640 4.320 0.136 0.000 0.194 181 K C 1.127 177.693 176.600 -0.056 0.000 1.023 181 K CA 0.578 56.847 56.287 -0.031 0.000 1.094 181 K CB 0.241 32.758 32.500 0.029 0.000 0.841 181 K HN 0.453 nan 8.250 nan 0.000 0.523 182 G N 0.864 109.628 108.800 -0.060 0.000 2.255 182 G HA2 -0.240 3.802 3.960 0.136 0.000 0.196 182 G HA3 -0.240 3.802 3.960 0.136 0.000 0.196 182 G C 0.229 175.104 174.900 -0.042 0.000 0.998 182 G CA -0.305 44.758 45.100 -0.062 0.000 0.656 182 G HN 0.339 nan 8.290 nan 0.000 0.490 183 C N 2.671 121.957 119.300 -0.024 0.000 2.538 183 C HA 0.462 5.003 4.460 0.136 0.000 0.408 183 C C 1.651 176.642 174.990 0.001 0.000 1.421 183 C CA 1.132 60.150 59.018 -0.000 0.000 1.642 183 C CB -0.391 27.364 27.740 0.025 0.000 2.553 183 C HN 0.691 nan 8.230 nan 0.000 0.604 184 N N 3.155 121.873 118.700 0.031 0.000 2.166 184 N HA 0.168 4.990 4.740 0.136 0.000 0.213 184 N C -0.839 174.781 175.510 0.184 0.000 1.222 184 N CA 0.022 53.114 53.050 0.071 0.000 0.900 184 N CB 0.374 38.887 38.487 0.042 0.000 1.055 184 N HN 0.376 nan 8.380 nan 0.000 0.515 185 V N 1.703 121.709 119.914 0.155 0.000 2.462 185 V HA 0.297 4.499 4.120 0.136 0.000 0.288 185 V C -1.743 174.456 176.094 0.175 0.000 1.020 185 V CA -0.887 61.526 62.300 0.189 0.000 0.857 185 V CB 1.036 32.950 31.823 0.152 0.000 1.013 185 V HN 0.155 nan 8.190 nan 0.000 0.431 186 Y N 5.964 126.280 120.300 0.027 0.000 2.353 186 Y HA 0.681 5.312 4.550 0.136 0.000 0.340 186 Y C -0.207 175.665 175.900 -0.046 0.000 0.972 186 Y CA -1.128 56.956 58.100 -0.028 0.000 1.157 186 Y CB 1.174 39.617 38.460 -0.030 0.000 1.157 186 Y HN 0.568 nan 8.280 nan 0.000 0.495 187 I N 6.962 127.355 120.570 -0.295 0.000 2.359 187 I HA 0.448 4.700 4.170 0.136 0.000 0.294 187 I C -0.241 175.612 176.117 -0.440 0.000 0.987 187 I CA -0.664 60.468 61.300 -0.281 0.000 1.225 187 I CB 1.306 39.195 38.000 -0.184 0.000 1.366 187 I HN 0.470 nan 8.210 nan 0.000 0.466 188 R N 8.016 128.336 120.500 -0.300 0.000 2.388 188 R HA 0.545 4.966 4.340 0.136 0.000 0.314 188 R C -1.086 175.187 176.300 -0.046 0.000 0.959 188 R CA -0.588 55.368 56.100 -0.240 0.000 0.851 188 R CB 1.173 31.313 30.300 -0.267 0.000 1.168 188 R HN 0.764 nan 8.270 nan 0.000 0.472 189 I N 0.995 121.546 120.570 -0.032 0.000 2.359 189 I HA 0.549 4.801 4.170 0.136 0.000 0.294 189 I C -0.965 175.191 176.117 0.065 0.000 0.987 189 I CA -0.395 60.921 61.300 0.028 0.000 1.225 189 I CB 2.127 40.117 38.000 -0.017 0.000 1.366 189 I HN 0.396 nan 8.210 nan 0.000 0.466 190 S N 3.270 119.040 115.700 0.116 0.000 2.570 190 S HA 0.716 5.268 4.470 0.136 0.000 0.286 190 S C 0.439 175.103 174.600 0.107 0.000 1.099 190 S CA -0.307 57.950 58.200 0.095 0.000 0.913 190 S CB 1.890 65.186 63.200 0.160 0.000 1.085 190 S HN 0.919 nan 8.310 nan 0.000 0.480 191 G N 0.204 109.094 108.800 0.149 0.000 2.780 191 G HA2 0.264 4.306 3.960 0.136 0.000 0.198 191 G HA3 0.264 4.306 3.960 0.136 0.000 0.198 191 G C -0.307 174.901 174.900 0.513 0.000 1.067 191 G CA -0.200 45.172 45.100 0.454 0.000 0.765 191 G HN 0.787 nan 8.290 nan 0.000 0.581 192 Y N 0.158 120.509 120.300 0.086 0.000 2.516 192 Y HA 0.540 5.171 4.550 0.135 0.000 0.329 192 Y C 0.400 176.209 175.900 -0.151 0.000 1.095 192 Y CA -0.607 57.496 58.100 0.004 0.000 1.213 192 Y CB 0.450 38.923 38.460 0.022 0.000 1.109 192 Y HN 0.033 nan 8.280 nan 0.000 0.630 193 S N -0.752 114.793 115.700 -0.259 0.000 2.583 193 S HA 0.217 4.769 4.470 0.136 0.000 0.239 193 S C 0.152 174.585 174.600 -0.278 0.000 0.966 193 S CA -0.259 57.707 58.200 -0.389 0.000 0.973 193 S CB -0.280 62.502 63.200 -0.696 0.000 0.794 193 S HN 0.471 nan 8.310 nan 0.000 0.463 194 T N 1.820 116.271 114.554 -0.171 0.000 2.899 194 T HA 0.459 4.891 4.350 0.136 0.000 0.284 194 T C 0.344 175.044 174.700 0.000 0.000 1.004 194 T CA -0.395 61.656 62.100 -0.082 0.000 1.043 194 T CB 1.015 69.799 68.868 -0.139 0.000 1.013 194 T HN 0.282 nan 8.240 nan 0.000 0.518 195 Q N -1.186 118.653 119.800 0.064 0.000 2.411 195 Q HA -0.174 4.248 4.340 0.136 0.000 0.149 195 Q C 0.888 176.969 176.000 0.135 0.000 0.722 195 Q CA 1.544 57.412 55.803 0.109 0.000 1.279 195 Q CB -1.763 27.053 28.738 0.129 0.000 1.189 195 Q HN 0.714 nan 8.270 nan 0.000 1.014 196 V N -2.269 117.718 119.914 0.122 0.000 3.006 196 V HA 0.354 4.556 4.120 0.136 0.000 0.357 196 V C 1.092 177.272 176.094 0.145 0.000 1.377 196 V CA 0.516 62.902 62.300 0.144 0.000 1.198 196 V CB 0.376 32.300 31.823 0.168 0.000 1.216 196 V HN 0.284 nan 8.190 nan 0.000 0.520 197 N N 2.390 121.158 118.700 0.113 0.000 2.061 197 N HA -0.229 4.593 4.740 0.136 0.000 0.193 197 N C 1.423 177.061 175.510 0.213 0.000 1.030 197 N CA 2.471 55.601 53.050 0.133 0.000 0.856 197 N CB -0.064 38.484 38.487 0.102 0.000 1.023 197 N HN 0.578 nan 8.380 nan 0.000 0.424 198 D N -0.303 120.196 120.400 0.166 0.000 2.117 198 D HA -0.136 4.585 4.640 0.136 0.000 0.197 198 D C 1.805 178.201 176.300 0.161 0.000 0.987 198 D CA 1.073 55.164 54.000 0.151 0.000 0.829 198 D CB -0.287 40.581 40.800 0.113 0.000 0.961 198 D HN 0.442 nan 8.370 nan 0.000 0.460 199 Q N -0.666 119.236 119.800 0.169 0.000 2.230 199 Q HA -0.064 4.358 4.340 0.136 0.000 0.202 199 Q C 1.723 177.831 176.000 0.181 0.000 0.963 199 Q CA 0.543 56.438 55.803 0.153 0.000 0.866 199 Q CB -0.297 28.531 28.738 0.149 0.000 0.931 199 Q HN 0.432 nan 8.270 nan 0.000 0.452 200 W N 0.567 121.883 121.300 0.028 0.000 2.378 200 W HA -0.091 4.646 4.660 0.128 0.000 0.313 200 W C 1.465 177.996 176.519 0.020 0.000 1.197 200 W CA 1.250 58.601 57.345 0.011 0.000 1.304 200 W CB -0.186 29.274 29.460 0.000 0.000 1.148 200 W HN 0.050 nan 8.180 nan 0.000 0.494 201 I N 0.359 121.113 120.570 0.306 0.000 2.151 201 I HA -0.342 3.910 4.170 0.136 0.000 0.243 201 I C 2.423 178.538 176.117 -0.003 0.000 1.080 201 I CA 1.525 62.901 61.300 0.126 0.000 1.339 201 I CB -1.009 37.115 38.000 0.206 0.000 1.039 201 I HN 0.094 nan 8.210 nan 0.000 0.409 202 L N 0.708 121.953 121.223 0.037 0.000 1.989 202 L HA -0.237 4.185 4.340 0.136 0.000 0.211 202 L C 2.703 179.556 176.870 -0.028 0.000 1.071 202 L CA 2.692 57.539 54.840 0.012 0.000 0.749 202 L CB -1.044 41.040 42.059 0.042 0.000 0.890 202 L HN 0.453 nan 8.230 nan 0.000 0.431 203 T N -3.512 111.015 114.554 -0.045 0.000 2.951 203 T HA -0.072 4.360 4.350 0.136 0.000 0.268 203 T C 1.780 176.411 174.700 -0.115 0.000 1.073 203 T CA 0.959 63.023 62.100 -0.061 0.000 1.134 203 T CB -0.676 68.162 68.868 -0.051 0.000 0.884 203 T HN 0.327 nan 8.240 nan 0.000 0.479 204 N N 1.642 120.206 118.700 -0.227 0.000 2.166 204 N HA -0.011 4.811 4.740 0.136 0.000 0.186 204 N C 2.070 177.512 175.510 -0.114 0.000 1.019 204 N CA 0.997 53.897 53.050 -0.251 0.000 0.856 204 N CB -0.254 37.962 38.487 -0.452 0.000 0.993 204 N HN 0.540 nan 8.380 nan 0.000 0.426 205 R N 0.330 120.778 120.500 -0.087 0.000 2.062 205 R HA 0.008 4.430 4.340 0.136 0.000 0.226 205 R C 2.447 178.733 176.300 -0.023 0.000 1.125 205 R CA 1.439 57.513 56.100 -0.044 0.000 0.966 205 R CB -0.330 29.943 30.300 -0.046 0.000 0.861 205 R HN 0.317 nan 8.270 nan 0.000 0.433 206 S N 1.092 116.754 115.700 -0.063 0.000 2.383 206 S HA -0.101 4.451 4.470 0.136 0.000 0.227 206 S C 1.657 176.162 174.600 -0.159 0.000 1.026 206 S CA 1.119 59.212 58.200 -0.178 0.000 0.981 206 S CB -0.301 62.794 63.200 -0.175 0.000 0.818 206 S HN 0.213 nan 8.310 nan 0.000 0.472 207 N N 2.713 121.402 118.700 -0.018 0.000 2.166 207 N HA 0.047 4.869 4.740 0.136 0.000 0.186 207 N C 1.949 177.467 175.510 0.012 0.000 1.019 207 N CA 1.529 54.595 53.050 0.026 0.000 0.856 207 N CB -0.989 37.535 38.487 0.062 0.000 0.993 207 N HN 0.635 nan 8.380 nan 0.000 0.426 208 A N 1.120 123.962 122.820 0.037 0.000 1.832 208 A HA -0.148 4.254 4.320 0.136 0.000 0.214 208 A C 2.134 179.785 177.584 0.111 0.000 1.200 208 A CA 1.242 53.321 52.037 0.069 0.000 0.610 208 A CB -1.300 17.741 19.000 0.067 0.000 0.842 208 A HN 0.608 nan 8.150 nan 0.000 0.444 209 W N 0.277 121.543 121.300 -0.057 0.000 2.335 209 W HA -0.250 4.492 4.660 0.136 0.000 0.311 209 W C 2.005 178.553 176.519 0.049 0.000 1.213 209 W CA 2.077 59.409 57.345 -0.022 0.000 1.274 209 W CB -0.619 28.785 29.460 -0.092 0.000 1.148 209 W HN 0.543 nan 8.180 nan 0.000 0.498 210 H N 0.330 119.250 119.070 -0.250 0.000 2.426 210 H HA -0.132 4.507 4.556 0.138 0.000 0.298 210 H C 1.448 176.572 175.328 -0.340 0.000 1.107 210 H CA 1.714 57.537 56.048 -0.375 0.000 1.298 210 H CB -0.504 29.170 29.762 -0.146 0.000 1.377 210 H HN 0.313 nan 8.280 nan 0.000 0.519 211 N N -0.184 118.458 118.700 -0.098 0.000 2.171 211 N HA 0.067 4.889 4.740 0.136 0.000 0.212 211 N C 0.112 175.565 175.510 -0.095 0.000 1.184 211 N CA -0.042 52.951 53.050 -0.094 0.000 0.888 211 N CB 1.399 39.830 38.487 -0.094 0.000 1.038 211 N HN 0.162 nan 8.380 nan 0.000 0.517 212 L N 1.226 122.398 121.223 -0.085 0.000 3.795 212 L HA -0.223 4.199 4.340 0.136 0.000 0.489 212 L C -0.136 176.700 176.870 -0.057 0.000 1.259 212 L CA 0.579 55.399 54.840 -0.032 0.000 0.765 212 L CB -1.664 40.312 42.059 -0.138 0.000 1.519 212 L HN 0.313 nan 8.230 nan 0.000 0.842 213 M N -2.497 117.122 119.600 0.031 0.000 2.575 213 M HA 0.582 5.144 4.480 0.136 0.000 0.284 213 M C -0.610 175.759 176.300 0.114 0.000 1.253 213 M CA -1.028 54.307 55.300 0.058 0.000 0.861 213 M CB 1.683 34.309 32.600 0.043 0.000 1.733 213 M HN -0.074 nan 8.290 nan 0.000 0.462 214 Y N 0.904 121.306 120.300 0.170 0.000 2.480 214 Y HA 0.416 5.045 4.550 0.133 0.000 0.338 214 Y C 0.931 176.890 175.900 0.099 0.000 1.220 214 Y CA 0.540 58.719 58.100 0.131 0.000 1.430 214 Y CB 0.849 39.369 38.460 0.099 0.000 1.311 214 Y HN 0.705 nan 8.280 nan 0.000 0.575 215 T N -0.554 114.131 114.554 0.218 0.000 2.841 215 T HA 0.756 5.188 4.350 0.136 0.000 0.283 215 T C -1.175 173.558 174.700 0.055 0.000 1.000 215 T CA -0.866 61.312 62.100 0.131 0.000 0.977 215 T CB 1.206 70.117 68.868 0.073 0.000 0.979 215 T HN 0.336 nan 8.240 nan 0.000 0.446 216 V N 2.676 122.589 119.914 -0.002 0.000 2.483 216 V HA 0.709 4.911 4.120 0.136 0.000 0.297 216 V C -0.399 175.650 176.094 -0.075 0.000 1.027 216 V CA -0.682 61.594 62.300 -0.041 0.000 0.855 216 V CB 1.710 33.505 31.823 -0.046 0.000 0.995 216 V HN 1.149 nan 8.190 nan 0.000 0.424 217 S N 3.048 118.719 115.700 -0.049 0.000 2.541 217 S HA 0.814 5.365 4.470 0.136 0.000 0.280 217 S C -1.009 173.752 174.600 0.268 0.000 1.112 217 S CA -0.676 57.530 58.200 0.009 0.000 0.925 217 S CB 2.346 65.355 63.200 -0.318 0.000 1.067 217 S HN 0.641 nan 8.310 nan 0.000 0.479 218 V N 2.310 122.437 119.914 0.354 0.000 2.888 218 V HA 0.684 4.885 4.120 0.136 0.000 0.309 218 V C -1.550 174.672 176.094 0.214 0.000 1.114 218 V CA -0.635 61.822 62.300 0.261 0.000 0.940 218 V CB 2.319 34.189 31.823 0.078 0.000 1.021 218 V HN 0.906 nan 8.190 nan 0.000 0.426 219 N N 3.673 122.379 118.700 0.011 0.000 2.314 219 N HA 0.543 5.365 4.740 0.136 0.000 0.304 219 N C -0.890 174.648 175.510 0.046 0.000 1.073 219 N CA -0.554 52.450 53.050 -0.078 0.000 0.822 219 N CB 1.732 39.986 38.487 -0.389 0.000 1.280 219 N HN 0.696 nan 8.380 nan 0.000 0.489 220 L N 2.719 124.029 121.223 0.145 0.000 2.578 220 L HA 0.138 4.560 4.340 0.136 0.000 0.279 220 L C 1.312 178.303 176.870 0.202 0.000 1.227 220 L CA 0.523 55.505 54.840 0.238 0.000 0.900 220 L CB 0.233 42.520 42.059 0.380 0.000 1.144 220 L HN 0.832 nan 8.230 nan 0.000 0.496 221 A N 3.485 126.376 122.820 0.120 0.000 1.972 221 A HA 0.382 4.784 4.320 0.136 0.000 0.219 221 A C 1.012 178.653 177.584 0.095 0.000 1.169 221 A CA 1.398 53.451 52.037 0.027 0.000 0.635 221 A CB -0.721 18.179 19.000 -0.166 0.000 0.810 221 A HN 1.067 nan 8.150 nan 0.000 0.446 222 G N -3.684 105.246 108.800 0.217 0.000 2.322 222 G HA2 0.407 4.449 3.960 0.136 0.000 0.295 222 G HA3 0.407 4.449 3.960 0.136 0.000 0.295 222 G C -0.360 174.628 174.900 0.146 0.000 1.369 222 G CA 0.128 45.193 45.100 -0.059 0.000 0.821 222 G HN 0.785 nan 8.290 nan 0.000 0.536 223 Y N -1.952 118.344 120.300 -0.008 0.000 2.861 223 Y HA 0.349 4.980 4.550 0.136 0.000 0.284 223 Y C 0.820 176.752 175.900 0.054 0.000 1.006 223 Y CA 0.355 58.526 58.100 0.119 0.000 1.245 223 Y CB 0.375 38.894 38.460 0.097 0.000 1.415 223 Y HN 0.419 nan 8.280 nan 0.000 0.586 224 D N -0.843 119.442 120.400 -0.192 0.000 2.501 224 D HA 0.152 4.874 4.640 0.136 0.000 0.224 224 D C 0.083 176.377 176.300 -0.011 0.000 1.202 224 D CA -0.090 53.880 54.000 -0.050 0.000 0.829 224 D CB -0.357 40.381 40.800 -0.104 0.000 1.023 224 D HN 0.172 nan 8.370 nan 0.000 0.499 225 N N -1.037 117.724 118.700 0.102 0.000 2.900 225 N HA -0.164 4.658 4.740 0.136 0.000 0.240 225 N C 0.583 176.211 175.510 0.196 0.000 0.953 225 N CA 1.173 54.372 53.050 0.248 0.000 0.950 225 N CB -1.198 37.380 38.487 0.152 0.000 1.102 225 N HN 0.342 nan 8.380 nan 0.000 0.593 226 V N -1.864 118.046 119.914 -0.007 0.000 3.264 226 V HA 0.339 4.541 4.120 0.136 0.000 0.217 226 V C 0.175 176.258 176.094 -0.018 0.000 1.236 226 V CA 0.290 62.608 62.300 0.030 0.000 1.287 226 V CB 0.132 31.965 31.823 0.018 0.000 1.241 226 V HN 0.106 nan 8.190 nan 0.000 0.518 227 F N 0.936 120.604 119.950 -0.470 0.000 2.361 227 F HA 0.559 5.169 4.527 0.138 0.000 0.364 227 F C -0.373 174.933 175.800 -0.824 0.000 1.117 227 F CA -1.004 56.697 58.000 -0.499 0.000 1.071 227 F CB 1.121 39.811 39.000 -0.517 0.000 1.188 227 F HN 0.128 nan 8.300 nan 0.000 0.464 228 Y N 5.493 125.336 120.300 -0.761 0.000 2.699 228 Y HA 0.236 4.867 4.550 0.134 0.000 0.282 228 Y C -0.466 174.824 175.900 -1.016 0.000 1.058 228 Y CA -0.262 57.396 58.100 -0.737 0.000 1.194 228 Y CB -0.176 37.943 38.460 -0.567 0.000 1.193 228 Y HN 0.538 nan 8.280 nan 0.000 0.562 229 Y N -1.784 117.821 120.300 -1.158 0.000 2.720 229 Y HA 0.219 4.847 4.550 0.130 0.000 0.268 229 Y C 0.571 176.218 175.900 -0.422 0.000 1.142 229 Y CA -0.537 57.103 58.100 -0.767 0.000 1.193 229 Y CB -0.104 37.845 38.460 -0.853 0.000 1.176 229 Y HN 0.158 nan 8.280 nan 0.000 0.542 230 F N -0.425 119.465 119.950 -0.100 0.000 2.797 230 F HA 0.274 4.882 4.527 0.135 0.000 0.302 230 F C 1.745 177.524 175.800 -0.035 0.000 1.130 230 F CA -0.666 57.349 58.000 0.025 0.000 1.387 230 F CB -0.493 38.543 39.000 0.061 0.000 1.107 230 F HN -0.011 nan 8.300 nan 0.000 0.577 231 G N 0.632 109.483 108.800 0.085 0.000 2.491 231 G HA2 0.347 4.389 3.960 0.136 0.000 0.242 231 G HA3 0.347 4.389 3.960 0.136 0.000 0.242 231 G C -0.158 174.738 174.900 -0.007 0.000 1.266 231 G CA -0.134 44.977 45.100 0.019 0.000 0.844 231 G HN 0.038 nan 8.290 nan 0.000 0.571 232 E N -0.444 119.720 120.200 -0.060 0.000 2.383 232 E HA 0.615 5.047 4.350 0.136 0.000 0.275 232 E C -0.432 176.212 176.600 0.073 0.000 0.918 232 E CA -0.692 55.682 56.400 -0.043 0.000 0.764 232 E CB 2.372 31.872 29.700 -0.334 0.000 1.252 232 E HN 0.726 nan 8.360 nan 0.000 0.449 233 G N 1.084 109.972 108.800 0.145 0.000 2.741 233 G HA2 0.475 4.517 3.960 0.136 0.000 0.293 233 G HA3 0.475 4.517 3.960 0.136 0.000 0.293 233 G C -1.324 173.672 174.900 0.160 0.000 1.457 233 G CA -0.352 44.836 45.100 0.147 0.000 1.098 233 G HN 0.226 nan 8.290 nan 0.000 0.536 234 Q N 2.129 122.029 119.800 0.166 0.000 2.289 234 Q HA 0.576 4.998 4.340 0.136 0.000 0.270 234 Q C -1.473 174.532 176.000 0.007 0.000 1.038 234 Q CA -0.717 55.138 55.803 0.088 0.000 0.812 234 Q CB 2.227 31.025 28.738 0.100 0.000 1.300 234 Q HN 0.547 nan 8.270 nan 0.000 0.427 235 I N 3.009 123.579 120.570 0.000 0.000 2.418 235 I HA 0.454 4.706 4.170 0.136 0.000 0.287 235 I C -0.732 175.400 176.117 0.025 0.000 1.008 235 I CA -0.793 60.509 61.300 0.004 0.000 1.104 235 I CB 1.648 39.639 38.000 -0.014 0.000 1.264 235 I HN 0.599 nan 8.210 nan 0.000 0.438 236 C N 4.586 123.913 119.300 0.046 0.000 2.411 236 C HA 0.427 4.969 4.460 0.136 0.000 0.330 236 C C 0.495 175.516 174.990 0.052 0.000 1.224 236 C CA -0.680 58.354 59.018 0.026 0.000 1.770 236 C CB 1.092 28.829 27.740 -0.005 0.000 2.297 236 C HN 0.705 nan 8.230 nan 0.000 0.507 237 N N 0.570 119.229 118.700 -0.067 0.000 2.424 237 N HA 0.238 5.060 4.740 0.136 0.000 0.257 237 N C 0.689 175.981 175.510 -0.362 0.000 1.250 237 N CA -0.689 52.161 53.050 -0.334 0.000 0.946 237 N CB 0.291 38.539 38.487 -0.398 0.000 1.175 237 N HN 0.595 nan 8.380 nan 0.000 0.477 238 F N -0.656 119.032 119.950 -0.436 0.000 2.583 238 F HA 0.085 4.696 4.527 0.140 0.000 0.297 238 F C 1.227 177.085 175.800 0.097 0.000 1.131 238 F CA 0.173 58.038 58.000 -0.224 0.000 1.467 238 F CB -0.472 38.316 39.000 -0.353 0.000 1.097 238 F HN 0.419 nan 8.300 nan 0.000 0.586 239 D N -0.582 119.795 120.400 -0.038 0.000 2.349 239 D HA 0.193 4.915 4.640 0.136 0.000 0.214 239 D C 1.869 178.259 176.300 0.149 0.000 1.063 239 D CA 0.492 54.658 54.000 0.277 0.000 0.847 239 D CB -0.058 40.779 40.800 0.061 0.000 0.933 239 D HN 0.406 nan 8.370 nan 0.000 0.513 240 G N -0.168 108.690 108.800 0.096 0.000 2.175 240 G HA2 -0.253 3.789 3.960 0.136 0.000 0.244 240 G HA3 -0.253 3.789 3.960 0.136 0.000 0.244 240 G C 0.343 175.207 174.900 -0.060 0.000 0.982 240 G CA 0.304 45.425 45.100 0.036 0.000 0.641 240 G HN 0.443 nan 8.290 nan 0.000 0.527 241 T N 2.262 116.759 114.554 -0.095 0.000 2.851 241 T HA 0.469 4.901 4.350 0.136 0.000 0.298 241 T C 0.648 175.312 174.700 -0.060 0.000 0.977 241 T CA 0.606 62.652 62.100 -0.090 0.000 1.126 241 T CB 1.258 70.063 68.868 -0.106 0.000 0.916 241 T HN 0.219 nan 8.240 nan 0.000 0.529 242 T N 4.885 119.415 114.554 -0.039 0.000 2.751 242 T HA 0.145 4.577 4.350 0.136 0.000 0.290 242 T C 1.552 176.245 174.700 -0.012 0.000 0.919 242 T CA -0.229 61.861 62.100 -0.017 0.000 1.136 242 T CB 0.070 68.936 68.868 -0.002 0.000 0.875 242 T HN 0.419 nan 8.240 nan 0.000 0.532 243 L N 3.480 124.702 121.223 -0.002 0.000 2.127 243 L HA 0.152 4.574 4.340 0.136 0.000 0.203 243 L C 0.410 177.282 176.870 0.004 0.000 1.080 243 L CA 0.581 55.425 54.840 0.006 0.000 0.768 243 L CB 0.113 42.191 42.059 0.031 0.000 0.924 243 L HN 0.387 nan 8.230 nan 0.000 0.444 244 V N -0.468 119.446 119.914 0.000 0.000 2.686 244 V HA 0.392 4.593 4.120 0.136 0.000 0.306 244 V C -1.011 175.084 176.094 0.001 0.000 1.065 244 V CA -0.647 61.647 62.300 -0.011 0.000 0.894 244 V CB 1.820 33.622 31.823 -0.034 0.000 1.004 244 V HN 0.069 nan 8.190 nan 0.000 0.424 245 Q N 2.379 122.181 119.800 0.003 0.000 2.309 245 Q HA 0.669 5.091 4.340 0.136 0.000 0.270 245 Q C 0.106 176.092 176.000 -0.024 0.000 1.023 245 Q CA 0.034 55.855 55.803 0.030 0.000 0.758 245 Q CB 1.816 30.592 28.738 0.062 0.000 1.247 245 Q HN 1.039 nan 8.270 nan 0.000 0.455 246 G N 2.625 111.403 108.800 -0.036 0.000 2.636 246 G HA2 0.145 4.187 3.960 0.136 0.000 0.246 246 G HA3 0.145 4.187 3.960 0.136 0.000 0.246 246 G C -0.388 174.463 174.900 -0.081 0.000 1.216 246 G CA -0.343 44.671 45.100 -0.144 0.000 0.854 246 G HN 0.694 nan 8.290 nan 0.000 0.572 247 H N 0.076 119.188 119.070 0.070 0.000 2.671 247 H HA 0.203 4.780 4.556 0.035 0.000 0.372 247 H C 0.351 175.730 175.328 0.084 0.000 1.227 247 H CA 0.094 56.189 56.048 0.078 0.000 1.426 247 H CB 0.582 30.392 29.762 0.080 0.000 1.480 247 H HN 0.323 nan 8.280 nan 0.000 0.611 248 R N 2.280 122.923 120.500 0.238 0.000 2.205 248 R HA 0.295 4.717 4.340 0.136 0.000 0.342 248 R C -0.358 176.086 176.300 0.241 0.000 1.058 248 R CA -0.395 55.817 56.100 0.186 0.000 0.904 248 R CB 0.170 30.583 30.300 0.188 0.000 1.089 248 R HN 0.527 nan 8.270 nan 0.000 0.471 249 N N 3.264 122.015 118.700 0.085 0.000 2.324 249 N HA 0.299 5.121 4.740 0.136 0.000 0.285 249 N C -2.867 172.519 175.510 -0.207 0.000 1.076 249 N CA -1.708 51.316 53.050 -0.042 0.000 0.864 249 N CB 2.870 41.426 38.487 0.114 0.000 1.632 249 N HN 0.206 nan 8.380 nan 0.000 0.478 250 P HA 0.021 nan 4.420 nan 0.000 0.268 250 P C -0.271 176.955 177.300 -0.124 0.000 1.205 250 P CA 0.476 63.328 63.100 -0.415 0.000 0.771 250 P CB 0.406 31.784 31.700 -0.535 0.000 0.858 251 W N -1.316 119.916 121.300 -0.114 0.000 2.062 251 W HA -0.210 4.528 4.660 0.130 0.000 0.257 251 W C 0.574 177.096 176.519 0.005 0.000 1.024 251 W CA 0.785 58.107 57.345 -0.039 0.000 0.471 251 W CB -2.108 27.322 29.460 -0.051 0.000 2.039 251 W HN 0.403 nan 8.180 nan 0.000 1.321 252 E N 1.615 121.909 120.200 0.157 0.000 2.465 252 E HA 0.108 4.540 4.350 0.136 0.000 0.260 252 E C 0.326 176.977 176.600 0.084 0.000 0.980 252 E CA 0.190 56.662 56.400 0.121 0.000 0.927 252 E CB 0.281 30.029 29.700 0.079 0.000 0.934 252 E HN 0.013 nan 8.360 nan 0.000 0.459 253 I N 6.186 126.802 120.570 0.076 0.000 2.307 253 I HA 0.145 4.397 4.170 0.136 0.000 0.289 253 I C -0.429 175.633 176.117 -0.091 0.000 1.021 253 I CA -0.676 60.614 61.300 -0.016 0.000 1.224 253 I CB 0.876 38.877 38.000 0.001 0.000 1.376 253 I HN 0.298 nan 8.210 nan 0.000 0.470 254 V N 6.621 126.464 119.914 -0.120 0.000 2.385 254 V HA 0.417 4.619 4.120 0.136 0.000 0.269 254 V C 0.682 176.660 176.094 -0.193 0.000 1.043 254 V CA -0.332 61.888 62.300 -0.132 0.000 0.906 254 V CB 1.171 32.943 31.823 -0.086 0.000 0.995 254 V HN 0.893 nan 8.190 nan 0.000 0.467 255 T N 1.664 116.090 114.554 -0.214 0.000 2.932 255 T HA 0.932 5.364 4.350 0.136 0.000 0.289 255 T C -0.103 174.492 174.700 -0.174 0.000 1.039 255 T CA -0.461 61.484 62.100 -0.258 0.000 1.024 255 T CB 2.218 70.849 68.868 -0.395 0.000 1.090 255 T HN 1.082 nan 8.240 nan 0.000 0.496 256 G N 0.193 108.874 108.800 -0.197 0.000 2.667 256 G HA2 0.488 4.530 3.960 0.136 0.000 0.294 256 G HA3 0.488 4.530 3.960 0.136 0.000 0.294 256 G C -1.828 172.907 174.900 -0.276 0.000 1.467 256 G CA -0.847 44.148 45.100 -0.176 0.000 0.852 256 G HN 0.823 nan 8.290 nan 0.000 0.521 257 E N 0.193 120.246 120.200 -0.246 0.000 2.259 257 E HA 0.534 4.966 4.350 0.136 0.000 0.281 257 E C -0.071 176.187 176.600 -0.569 0.000 1.027 257 E CA -0.466 55.684 56.400 -0.417 0.000 0.838 257 E CB 0.765 30.314 29.700 -0.252 0.000 1.066 257 E HN 0.249 nan 8.360 nan 0.000 0.401 258 I N 4.711 124.677 120.570 -1.006 0.000 2.493 258 I HA 0.225 4.477 4.170 0.136 0.000 0.298 258 I C -0.780 174.695 176.117 -1.069 0.000 0.998 258 I CA -0.784 59.819 61.300 -1.162 0.000 1.137 258 I CB 1.131 38.240 38.000 -1.485 0.000 1.310 258 I HN 0.597 nan 8.210 nan 0.000 0.445 259 Y N 5.821 125.859 120.300 -0.437 0.000 2.863 259 Y HA 0.319 4.948 4.550 0.132 0.000 0.348 259 Y C -1.742 174.247 175.900 0.149 0.000 1.028 259 Y CA -1.665 56.422 58.100 -0.022 0.000 1.213 259 Y CB 0.750 39.288 38.460 0.130 0.000 1.120 259 Y HN 0.419 nan 8.280 nan 0.000 0.598 260 P HA -0.220 nan 4.420 nan 0.000 0.218 260 P C 1.675 179.049 177.300 0.122 0.000 1.148 260 P CA 1.306 64.520 63.100 0.191 0.000 0.822 260 P CB 0.515 32.288 31.700 0.122 0.000 0.784 261 K N -0.422 120.040 120.400 0.103 0.000 2.148 261 K HA -0.026 4.375 4.320 0.136 0.000 0.204 261 K C 1.948 178.526 176.600 -0.037 0.000 1.050 261 K CA 1.418 57.720 56.287 0.024 0.000 0.942 261 K CB -0.946 31.581 32.500 0.044 0.000 0.724 261 K HN 0.068 nan 8.250 nan 0.000 0.446 262 M N -0.560 119.065 119.600 0.042 0.000 2.175 262 M HA -0.091 4.471 4.480 0.136 0.000 0.264 262 M C 2.150 178.082 176.300 -0.614 0.000 1.063 262 M CA 1.615 56.868 55.300 -0.078 0.000 1.119 262 M CB -0.314 32.425 32.600 0.231 0.000 1.377 262 M HN 0.243 nan 8.290 nan 0.000 0.415 263 A N 0.566 122.986 122.820 -0.666 0.000 1.902 263 A HA -0.189 4.213 4.320 0.136 0.000 0.217 263 A C 1.692 178.884 177.584 -0.652 0.000 1.181 263 A CA 2.018 53.410 52.037 -1.075 0.000 0.623 263 A CB -0.741 17.989 19.000 -0.450 0.000 0.818 263 A HN 0.373 nan 8.150 nan 0.000 0.443 264 D N 0.341 120.531 120.400 -0.351 0.000 2.104 264 D HA -0.146 4.575 4.640 0.136 0.000 0.194 264 D C 1.646 177.760 176.300 -0.310 0.000 0.994 264 D CA 1.407 55.251 54.000 -0.261 0.000 0.830 264 D CB -0.423 40.286 40.800 -0.152 0.000 0.959 264 D HN 0.382 nan 8.370 nan 0.000 0.452 265 N N 0.612 119.114 118.700 -0.329 0.000 2.188 265 N HA -0.079 4.742 4.740 0.136 0.000 0.184 265 N C 1.749 176.978 175.510 -0.468 0.000 1.018 265 N CA 1.169 54.035 53.050 -0.306 0.000 0.858 265 N CB -0.431 37.928 38.487 -0.212 0.000 0.989 265 N HN 0.136 nan 8.380 nan 0.000 0.426 266 A N 1.649 123.989 122.820 -0.800 0.000 1.892 266 A HA -0.163 4.239 4.320 0.136 0.000 0.218 266 A C 2.249 179.399 177.584 -0.723 0.000 1.188 266 A CA 1.510 52.762 52.037 -1.309 0.000 0.631 266 A CB -0.553 17.363 19.000 -1.808 0.000 0.822 266 A HN 0.260 nan 8.150 nan 0.000 0.447 267 R N -0.690 119.510 120.500 -0.499 0.000 2.120 267 R HA -0.004 4.418 4.340 0.136 0.000 0.234 267 R C 1.999 178.179 176.300 -0.200 0.000 1.123 267 R CA 1.325 57.265 56.100 -0.266 0.000 0.975 267 R CB -0.396 29.768 30.300 -0.226 0.000 0.866 267 R HN 0.525 nan 8.270 nan 0.000 0.446 268 L N -0.730 120.361 121.223 -0.221 0.000 2.131 268 L HA -0.054 4.368 4.340 0.136 0.000 0.206 268 L C 1.927 178.718 176.870 -0.132 0.000 1.087 268 L CA 1.078 55.816 54.840 -0.171 0.000 0.767 268 L CB -0.056 41.911 42.059 -0.152 0.000 0.917 268 L HN 0.119 nan 8.230 nan 0.000 0.441 269 S N -2.275 113.362 115.700 -0.105 0.000 2.499 269 S HA 0.049 4.600 4.470 0.136 0.000 0.225 269 S C 0.136 174.860 174.600 0.207 0.000 1.050 269 S CA -0.325 57.891 58.200 0.026 0.000 0.928 269 S CB 0.133 63.366 63.200 0.055 0.000 0.803 269 S HN 0.191 nan 8.310 nan 0.000 0.506 270 W N 1.982 123.255 121.300 -0.046 0.000 2.170 270 W HA 0.549 5.289 4.660 0.134 0.000 0.336 270 W C 1.292 177.808 176.519 -0.005 0.000 1.283 270 W CA -0.853 56.491 57.345 -0.002 0.000 1.224 270 W CB -0.115 29.364 29.460 0.032 0.000 1.132 270 W HN 0.211 nan 8.180 nan 0.000 0.571 271 G N 1.151 110.078 108.800 0.212 0.000 2.710 271 G HA2 -0.021 4.020 3.960 0.136 0.000 0.215 271 G HA3 -0.021 4.020 3.960 0.136 0.000 0.215 271 G C 1.192 176.194 174.900 0.170 0.000 1.345 271 G CA -0.113 45.085 45.100 0.165 0.000 0.812 271 G HN 0.398 nan 8.290 nan 0.000 0.606 272 L N 0.702 121.981 121.223 0.093 0.000 2.079 272 L HA -0.024 4.398 4.340 0.136 0.000 0.210 272 L C 2.485 179.431 176.870 0.127 0.000 1.081 272 L CA 1.229 56.117 54.840 0.080 0.000 0.752 272 L CB -0.244 41.824 42.059 0.016 0.000 0.896 272 L HN 0.195 nan 8.230 nan 0.000 0.433 273 E N -0.985 119.299 120.200 0.141 0.000 2.489 273 E HA -0.031 4.401 4.350 0.136 0.000 0.193 273 E C 0.687 177.406 176.600 0.199 0.000 1.057 273 E CA -0.014 56.536 56.400 0.250 0.000 0.866 273 E CB -0.148 29.731 29.700 0.298 0.000 0.916 273 E HN 0.161 nan 8.360 nan 0.000 0.500 274 N N 1.193 120.024 118.700 0.217 0.000 3.259 274 N HA 0.064 4.886 4.740 0.136 0.000 0.308 274 N C -0.206 175.394 175.510 0.151 0.000 1.334 274 N CA 0.010 53.173 53.050 0.188 0.000 1.202 274 N CB -0.277 38.337 38.487 0.212 0.000 1.485 274 N HN 0.203 nan 8.380 nan 0.000 0.549 275 N N 0.389 119.104 118.700 0.026 0.000 2.149 275 N HA -0.129 4.692 4.740 0.136 0.000 0.188 275 N C 1.791 177.319 175.510 0.030 0.000 1.019 275 N CA 0.767 53.822 53.050 0.007 0.000 0.857 275 N CB 0.252 38.676 38.487 -0.105 0.000 0.997 275 N HN 0.433 nan 8.380 nan 0.000 0.426 276 I N -0.253 120.327 120.570 0.016 0.000 2.286 276 I HA -0.313 3.939 4.170 0.136 0.000 0.248 276 I C 1.947 178.149 176.117 0.142 0.000 1.115 276 I CA 1.236 62.563 61.300 0.046 0.000 1.392 276 I CB -0.021 37.990 38.000 0.020 0.000 1.065 276 I HN 0.198 nan 8.210 nan 0.000 0.418 277 Y N 1.987 122.335 120.300 0.080 0.000 2.184 277 Y HA -0.239 4.393 4.550 0.136 0.000 0.290 277 Y C 2.328 178.377 175.900 0.248 0.000 1.129 277 Y CA 1.818 60.011 58.100 0.155 0.000 1.144 277 Y CB -0.429 38.081 38.460 0.085 0.000 0.995 277 Y HN 0.237 nan 8.280 nan 0.000 0.513 278 N N 0.659 119.502 118.700 0.239 0.000 2.137 278 N HA -0.210 4.612 4.740 0.136 0.000 0.190 278 N C 1.863 177.397 175.510 0.040 0.000 1.017 278 N CA 1.416 54.564 53.050 0.163 0.000 0.859 278 N CB -0.820 37.762 38.487 0.158 0.000 1.002 278 N HN 0.401 nan 8.380 nan 0.000 0.428 279 L N 0.646 121.877 121.223 0.013 0.000 2.051 279 L HA -0.096 4.326 4.340 0.136 0.000 0.214 279 L C 1.756 178.573 176.870 -0.088 0.000 1.076 279 L CA 1.970 56.788 54.840 -0.036 0.000 0.758 279 L CB -0.935 41.097 42.059 -0.044 0.000 0.890 279 L HN 0.213 nan 8.230 nan 0.000 0.433 280 G N -3.577 105.136 108.800 -0.144 0.000 3.159 280 G HA2 0.047 4.089 3.960 0.136 0.000 0.232 280 G HA3 0.047 4.089 3.960 0.136 0.000 0.232 280 G C -0.342 174.208 174.900 -0.583 0.000 1.116 280 G CA 0.038 44.946 45.100 -0.319 0.000 0.767 280 G HN 0.602 nan 8.290 nan 0.000 0.547 281 H N 0.021 119.005 119.070 -0.142 0.000 2.597 281 H HA 0.301 4.938 4.556 0.136 0.000 0.225 281 H C -0.117 175.219 175.328 0.013 0.000 1.422 281 H CA -0.811 55.182 56.048 -0.091 0.000 1.335 281 H CB 0.257 29.817 29.762 -0.337 0.000 1.783 281 H HN 0.087 nan 8.280 nan 0.000 0.513 282 R N 0.691 121.206 120.500 0.024 0.000 2.449 282 R HA 0.342 4.763 4.340 0.136 0.000 0.296 282 R C 0.671 176.957 176.300 -0.025 0.000 1.047 282 R CA 0.412 56.510 56.100 -0.004 0.000 1.018 282 R CB 0.381 30.660 30.300 -0.035 0.000 0.962 282 R HN 0.660 nan 8.270 nan 0.000 0.428 283 G N 3.247 111.985 108.800 -0.104 0.000 2.354 283 G HA2 -0.274 3.768 3.960 0.136 0.000 0.278 283 G HA3 -0.274 3.768 3.960 0.136 0.000 0.278 283 G C 0.099 174.937 174.900 -0.104 0.000 0.953 283 G CA 0.572 45.571 45.100 -0.169 0.000 1.346 283 G HN 0.900 nan 8.290 nan 0.000 0.467 284 Y N -1.389 118.948 120.300 0.062 0.000 2.511 284 Y HA 0.414 5.045 4.550 0.136 0.000 0.279 284 Y C 1.904 177.835 175.900 0.052 0.000 1.157 284 Y CA 0.422 58.564 58.100 0.069 0.000 1.300 284 Y CB -0.332 38.209 38.460 0.135 0.000 1.052 284 Y HN 0.190 nan 8.280 nan 0.000 0.529 285 V N 0.706 120.638 119.914 0.030 0.000 2.407 285 V HA -0.119 4.083 4.120 0.136 0.000 0.245 285 V C 2.551 178.677 176.094 0.054 0.000 1.041 285 V CA 1.817 64.168 62.300 0.086 0.000 1.040 285 V CB -0.867 30.953 31.823 -0.005 0.000 0.671 285 V HN 0.552 nan 8.190 nan 0.000 0.455 286 A N -0.553 122.273 122.820 0.011 0.000 2.030 286 A HA 0.081 4.483 4.320 0.136 0.000 0.215 286 A C 1.386 178.981 177.584 0.019 0.000 1.164 286 A CA 0.468 52.511 52.037 0.010 0.000 0.697 286 A CB 0.036 19.030 19.000 -0.009 0.000 0.827 286 A HN 0.426 nan 8.150 nan 0.000 0.457 287 K N 1.044 121.459 120.400 0.025 0.000 2.483 287 K HA 0.431 4.833 4.320 0.136 0.000 0.256 287 K C -3.154 173.485 176.600 0.065 0.000 0.961 287 K CA -2.488 53.814 56.287 0.025 0.000 0.873 287 K CB 1.512 34.007 32.500 -0.008 0.000 1.107 287 K HN -0.060 nan 8.250 nan 0.000 0.432 288 P HA 0.026 nan 4.420 nan 0.000 0.265 288 P C 0.553 177.912 177.300 0.098 0.000 1.193 288 P CA 0.887 64.044 63.100 0.095 0.000 0.765 288 P CB 0.912 32.652 31.700 0.066 0.000 0.823 289 G N 1.801 110.692 108.800 0.152 0.000 2.328 289 G HA2 -0.061 3.981 3.960 0.136 0.000 0.256 289 G HA3 -0.061 3.981 3.960 0.136 0.000 0.256 289 G C 0.594 175.626 174.900 0.221 0.000 1.014 289 G CA 0.397 45.621 45.100 0.206 0.000 0.620 289 G HN 1.081 nan 8.290 nan 0.000 0.530 290 G N -0.785 108.083 108.800 0.112 0.000 2.756 290 G HA2 0.322 4.364 3.960 0.136 0.000 0.678 290 G HA3 0.322 4.364 3.960 0.136 0.000 0.678 290 G C -0.488 174.273 174.900 -0.233 0.000 1.349 290 G CA 0.767 45.889 45.100 0.037 0.000 0.847 290 G HN 1.696 nan 8.290 nan 0.000 0.548 291 E N -0.609 119.482 120.200 -0.181 0.000 2.194 291 E HA 0.580 5.012 4.350 0.136 0.000 0.284 291 E C 1.104 177.566 176.600 -0.230 0.000 1.035 291 E CA -0.151 56.109 56.400 -0.233 0.000 0.836 291 E CB 0.351 29.982 29.700 -0.114 0.000 1.070 291 E HN 0.565 nan 8.360 nan 0.000 0.401 292 H N 1.854 120.873 119.070 -0.084 0.000 2.535 292 H HA 0.075 4.712 4.556 0.136 0.000 0.273 292 H C -0.196 175.058 175.328 -0.123 0.000 0.983 292 H CA 0.384 56.344 56.048 -0.146 0.000 1.238 292 H CB 0.446 30.131 29.762 -0.128 0.000 1.412 292 H HN 0.391 nan 8.280 nan 0.000 0.562 293 D N 0.437 120.835 120.400 -0.004 0.000 2.339 293 D HA 0.188 4.910 4.640 0.136 0.000 0.241 293 D C 0.919 177.190 176.300 -0.048 0.000 1.183 293 D CA -0.101 53.881 54.000 -0.029 0.000 0.859 293 D CB 0.978 41.763 40.800 -0.025 0.000 1.067 293 D HN 0.264 nan 8.370 nan 0.000 0.484 294 A N 2.890 125.673 122.820 -0.062 0.000 2.067 294 A HA 0.347 4.749 4.320 0.136 0.000 0.219 294 A C 1.442 179.000 177.584 -0.044 0.000 1.158 294 A CA 1.535 53.535 52.037 -0.062 0.000 0.661 294 A CB -0.038 18.912 19.000 -0.083 0.000 0.801 294 A HN 0.729 nan 8.150 nan 0.000 0.452 295 G N -2.388 106.387 108.800 -0.041 0.000 2.302 295 G HA2 0.345 4.387 3.960 0.136 0.000 0.108 295 G HA3 0.345 4.387 3.960 0.136 0.000 0.108 295 G C -0.634 174.253 174.900 -0.023 0.000 0.930 295 G CA 0.113 45.199 45.100 -0.023 0.000 1.168 295 G HN 0.610 nan 8.290 nan 0.000 0.398 296 L N 1.815 123.023 121.223 -0.024 0.000 4.174 296 L HA 0.127 4.549 4.340 0.136 0.000 0.227 296 L C 1.451 178.295 176.870 -0.042 0.000 1.047 296 L CA 0.460 55.288 54.840 -0.019 0.000 1.420 296 L CB 0.681 42.706 42.059 -0.056 0.000 1.865 296 L HN 0.821 nan 8.230 nan 0.000 0.732 297 T N -1.852 112.710 114.554 0.013 0.000 2.867 297 T HA -0.207 4.225 4.350 0.136 0.000 0.268 297 T C 1.646 176.360 174.700 0.024 0.000 1.057 297 T CA 1.658 63.762 62.100 0.007 0.000 1.136 297 T CB -0.309 68.568 68.868 0.015 0.000 0.874 297 T HN 0.625 nan 8.240 nan 0.000 0.466 298 Y N 1.735 122.028 120.300 -0.012 0.000 2.314 298 Y HA 0.165 4.797 4.550 0.136 0.000 0.293 298 Y C 2.040 177.994 175.900 0.090 0.000 1.129 298 Y CA 0.085 58.200 58.100 0.025 0.000 1.201 298 Y CB -0.566 37.923 38.460 0.048 0.000 0.999 298 Y HN 0.065 nan 8.280 nan 0.000 0.541 299 I N 1.464 121.610 120.570 -0.707 0.000 2.163 299 I HA -0.259 3.993 4.170 0.136 0.000 0.243 299 I C 2.202 178.185 176.117 -0.224 0.000 1.085 299 I CA 1.644 62.589 61.300 -0.593 0.000 1.347 299 I CB -1.121 36.571 38.000 -0.514 0.000 1.044 299 I HN 0.328 nan 8.210 nan 0.000 0.408 300 K N 0.490 120.801 120.400 -0.148 0.000 2.057 300 K HA -0.176 4.226 4.320 0.136 0.000 0.207 300 K C 1.797 178.382 176.600 -0.024 0.000 1.049 300 K CA 1.485 57.728 56.287 -0.074 0.000 0.931 300 K CB -0.137 32.329 32.500 -0.057 0.000 0.714 300 K HN 0.227 nan 8.250 nan 0.000 0.440 301 D N 0.895 121.301 120.400 0.009 0.000 2.092 301 D HA -0.168 4.554 4.640 0.136 0.000 0.193 301 D C 1.806 178.173 176.300 0.111 0.000 0.994 301 D CA 0.884 54.919 54.000 0.058 0.000 0.828 301 D CB -0.296 40.544 40.800 0.066 0.000 0.963 301 D HN -0.020 nan 8.370 nan 0.000 0.450 302 L N 0.854 122.183 121.223 0.177 0.000 2.042 302 L HA -0.100 4.322 4.340 0.136 0.000 0.210 302 L C 2.106 179.014 176.870 0.064 0.000 1.076 302 L CA 1.839 56.786 54.840 0.178 0.000 0.749 302 L CB -0.863 41.325 42.059 0.214 0.000 0.893 302 L HN -0.000 nan 8.230 nan 0.000 0.432 303 A N -0.574 122.252 122.820 0.011 0.000 1.940 303 A HA -0.132 4.270 4.320 0.136 0.000 0.219 303 A C 2.290 179.876 177.584 0.003 0.000 1.176 303 A CA 1.795 53.824 52.037 -0.013 0.000 0.631 303 A CB -1.081 17.892 19.000 -0.045 0.000 0.814 303 A HN 0.555 nan 8.150 nan 0.000 0.446 304 A N -1.934 120.895 122.820 0.014 0.000 2.238 304 A HA 0.414 4.816 4.320 0.136 0.000 0.208 304 A C 1.737 179.339 177.584 0.029 0.000 1.177 304 A CA 1.165 53.212 52.037 0.016 0.000 0.804 304 A CB -0.957 18.051 19.000 0.012 0.000 0.823 304 A HN 1.957 nan 8.150 nan 0.000 0.482 305 G N 0.313 109.140 108.800 0.045 0.000 2.147 305 G HA2 -0.289 3.753 3.960 0.136 0.000 0.244 305 G HA3 -0.289 3.753 3.960 0.136 0.000 0.244 305 G C 0.391 175.333 174.900 0.069 0.000 1.005 305 G CA 0.679 45.811 45.100 0.053 0.000 0.713 305 G HN 1.015 nan 8.290 nan 0.000 0.515 306 K N -0.831 119.621 120.400 0.086 0.000 2.592 306 K HA 0.338 4.740 4.320 0.136 0.000 0.203 306 K C 0.368 177.034 176.600 0.110 0.000 1.070 306 K CA -0.923 55.410 56.287 0.077 0.000 1.062 306 K CB 0.471 32.993 32.500 0.037 0.000 0.814 306 K HN 0.302 nan 8.250 nan 0.000 0.502 307 Y N 3.190 123.503 120.300 0.021 0.000 2.729 307 Y HA -0.062 4.570 4.550 0.137 0.000 0.331 307 Y C -0.523 175.368 175.900 -0.015 0.000 1.208 307 Y CA 0.805 58.921 58.100 0.027 0.000 1.521 307 Y CB 0.456 38.957 38.460 0.068 0.000 1.233 307 Y HN 0.109 nan 8.280 nan 0.000 0.539 308 K N 7.933 128.179 120.400 -0.257 0.000 2.601 308 K HA 0.330 4.732 4.320 0.136 0.000 0.249 308 K C -1.594 174.724 176.600 -0.471 0.000 0.966 308 K CA -0.655 55.484 56.287 -0.246 0.000 0.827 308 K CB 0.879 33.299 32.500 -0.134 0.000 1.178 308 K HN 0.734 nan 8.250 nan 0.000 0.437 309 L N 5.664 126.552 121.223 -0.559 0.000 2.426 309 L HA 0.194 4.616 4.340 0.136 0.000 0.271 309 L C -1.516 174.902 176.870 -0.755 0.000 1.169 309 L CA -1.752 52.553 54.840 -0.891 0.000 0.836 309 L CB 0.566 41.869 42.059 -1.260 0.000 1.112 309 L HN 0.501 nan 8.230 nan 0.000 0.465 310 P HA -0.161 nan 4.420 nan 0.000 0.219 310 P C 0.646 177.897 177.300 -0.081 0.000 1.146 310 P CA 1.316 64.258 63.100 -0.263 0.000 0.808 310 P CB 0.007 31.669 31.700 -0.064 0.000 0.779 311 W N -1.109 120.213 121.300 0.038 0.000 3.239 311 W HA 0.379 5.120 4.660 0.136 0.000 0.348 311 W C 1.147 177.722 176.519 0.094 0.000 1.183 311 W CA -0.390 57.006 57.345 0.084 0.000 1.819 311 W CB -1.192 28.306 29.460 0.064 0.000 1.091 311 W HN -0.107 nan 8.180 nan 0.000 0.629 312 E N 1.547 121.699 120.200 -0.080 0.000 2.147 312 E HA -0.270 4.162 4.350 0.136 0.000 0.199 312 E C 1.220 177.859 176.600 0.065 0.000 1.005 312 E CA 1.996 58.397 56.400 0.002 0.000 0.810 312 E CB -0.226 29.428 29.700 -0.078 0.000 0.736 312 E HN 0.257 nan 8.360 nan 0.000 0.460 313 D N 0.039 120.461 120.400 0.036 0.000 2.133 313 D HA -0.163 4.558 4.640 0.136 0.000 0.192 313 D C 1.379 177.587 176.300 -0.153 0.000 1.001 313 D CA 1.216 55.167 54.000 -0.082 0.000 0.844 313 D CB -0.208 40.502 40.800 -0.150 0.000 0.944 313 D HN 0.384 nan 8.370 nan 0.000 0.447 314 H N -1.191 117.945 119.070 0.110 0.000 2.505 314 H HA 0.237 4.875 4.556 0.136 0.000 0.289 314 H C 0.433 175.824 175.328 0.106 0.000 1.052 314 H CA -0.231 55.874 56.048 0.096 0.000 1.156 314 H CB 0.163 29.980 29.762 0.092 0.000 1.507 314 H HN 0.169 nan 8.280 nan 0.000 0.548 315 M N 0.740 120.461 119.600 0.201 0.000 2.233 315 M HA 0.052 4.614 4.480 0.136 0.000 0.350 315 M C 1.249 177.615 176.300 0.110 0.000 1.176 315 M CA 0.337 55.744 55.300 0.178 0.000 1.150 315 M CB 1.381 34.102 32.600 0.202 0.000 1.530 315 M HN 0.036 nan 8.290 nan 0.000 0.459 316 K N 2.061 122.515 120.400 0.091 0.000 2.211 316 K HA 0.242 4.644 4.320 0.136 0.000 0.201 316 K C -0.009 176.618 176.600 0.045 0.000 1.052 316 K CA 0.833 57.154 56.287 0.056 0.000 0.973 316 K CB 0.366 32.889 32.500 0.038 0.000 0.766 316 K HN 0.555 nan 8.250 nan 0.000 0.466 317 I N 1.649 122.255 120.570 0.060 0.000 2.437 317 I HA 0.159 4.411 4.170 0.136 0.000 0.279 317 I C 0.016 176.177 176.117 0.073 0.000 1.028 317 I CA -0.174 61.159 61.300 0.055 0.000 1.142 317 I CB 1.343 39.371 38.000 0.047 0.000 1.266 317 I HN -0.056 nan 8.210 nan 0.000 0.461 318 K N 3.649 124.087 120.400 0.064 0.000 2.520 318 K HA 0.196 4.598 4.320 0.136 0.000 0.206 318 K C -0.874 175.762 176.600 0.059 0.000 1.122 318 K CA -0.162 56.165 56.287 0.067 0.000 1.045 318 K CB 0.779 33.315 32.500 0.060 0.000 0.932 318 K HN 0.704 nan 8.250 nan 0.000 0.571 319 D N -2.420 118.017 120.400 0.061 0.000 2.677 319 D HA 0.145 4.867 4.640 0.136 0.000 0.298 319 D C 0.409 176.772 176.300 0.105 0.000 1.250 319 D CA -0.776 53.264 54.000 0.067 0.000 0.888 319 D CB 0.273 41.100 40.800 0.046 0.000 1.397 319 D HN -0.138 nan 8.370 nan 0.000 0.461 320 G N -1.084 107.805 108.800 0.148 0.000 3.314 320 G HA2 0.124 4.166 3.960 0.136 0.000 0.238 320 G HA3 0.124 4.166 3.960 0.136 0.000 0.238 320 G C 1.009 176.027 174.900 0.196 0.000 1.184 320 G CA 0.475 45.755 45.100 0.299 0.000 0.806 320 G HN 0.512 nan 8.290 nan 0.000 0.536 321 S N 0.324 116.066 115.700 0.071 0.000 2.382 321 S HA -0.121 4.431 4.470 0.136 0.000 0.228 321 S C 2.203 176.764 174.600 -0.065 0.000 1.027 321 S CA 0.747 58.942 58.200 -0.008 0.000 0.991 321 S CB -0.288 62.901 63.200 -0.019 0.000 0.823 321 S HN 0.311 nan 8.310 nan 0.000 0.469 322 I N -0.341 120.181 120.570 -0.080 0.000 2.423 322 I HA -0.168 4.084 4.170 0.136 0.000 0.254 322 I C 1.378 177.273 176.117 -0.369 0.000 1.151 322 I CA 1.381 62.550 61.300 -0.218 0.000 1.421 322 I CB -0.034 37.813 38.000 -0.254 0.000 1.079 322 I HN 0.284 nan 8.210 nan 0.000 0.431 323 Y N 0.132 120.323 120.300 -0.181 0.000 2.457 323 Y HA 0.286 4.918 4.550 0.136 0.000 0.263 323 Y C 1.638 177.225 175.900 -0.521 0.000 1.164 323 Y CA 0.421 58.310 58.100 -0.350 0.000 1.274 323 Y CB 0.623 38.839 38.460 -0.408 0.000 1.097 323 Y HN 0.263 nan 8.280 nan 0.000 0.523 324 G N -1.252 107.394 108.800 -0.257 0.000 2.175 324 G HA2 -0.298 3.743 3.960 0.136 0.000 0.244 324 G HA3 -0.298 3.743 3.960 0.136 0.000 0.244 324 G C -0.193 174.560 174.900 -0.246 0.000 0.982 324 G CA -0.415 44.541 45.100 -0.241 0.000 0.641 324 G HN 0.184 nan 8.290 nan 0.000 0.527 325 Y N 2.116 122.346 120.300 -0.116 0.000 2.411 325 Y HA 0.433 5.065 4.550 0.136 0.000 0.333 325 Y C -1.101 174.564 175.900 -0.392 0.000 1.186 325 Y CA -1.866 56.026 58.100 -0.348 0.000 1.381 325 Y CB 0.106 38.385 38.460 -0.303 0.000 1.273 325 Y HN 0.050 nan 8.280 nan 0.000 0.546 326 P HA 0.042 nan 4.420 nan 0.000 0.272 326 P C 0.352 177.540 177.300 -0.187 0.000 1.223 326 P CA -0.122 62.811 63.100 -0.278 0.000 0.784 326 P CB 0.849 32.370 31.700 -0.299 0.000 0.923 327 T N -4.349 110.160 114.554 -0.076 0.000 3.054 327 T HA 0.054 4.486 4.350 0.136 0.000 0.255 327 T C 1.011 175.716 174.700 0.008 0.000 1.035 327 T CA 0.448 62.536 62.100 -0.020 0.000 0.941 327 T CB -0.911 67.952 68.868 -0.009 0.000 1.026 327 T HN 0.473 nan 8.240 nan 0.000 0.533 328 T N -1.768 112.793 114.554 0.013 0.000 3.069 328 T HA 0.578 5.010 4.350 0.136 0.000 0.252 328 T C 1.243 175.981 174.700 0.064 0.000 1.053 328 T CA 0.189 62.309 62.100 0.033 0.000 0.964 328 T CB 0.019 68.901 68.868 0.023 0.000 1.005 328 T HN 1.060 nan 8.240 nan 0.000 0.532 329 G N -0.028 108.834 108.800 0.103 0.000 2.549 329 G HA2 0.413 4.455 3.960 0.136 0.000 0.404 329 G HA3 0.413 4.455 3.960 0.136 0.000 0.404 329 G C 0.139 175.148 174.900 0.181 0.000 1.292 329 G CA -0.355 44.832 45.100 0.145 0.000 0.935 329 G HN 1.849 nan 8.290 nan 0.000 0.512 330 G N -1.039 107.853 108.800 0.154 0.000 2.782 330 G HA2 0.286 4.328 3.960 0.136 0.000 0.228 330 G HA3 0.286 4.328 3.960 0.136 0.000 0.228 330 G C -0.018 174.940 174.900 0.097 0.000 1.372 330 G CA 0.847 46.013 45.100 0.109 0.000 0.862 330 G HN 2.182 nan 8.290 nan 0.000 0.547 331 R N 0.038 120.551 120.500 0.022 0.000 2.389 331 R HA 0.662 5.084 4.340 0.136 0.000 0.295 331 R C 0.167 176.498 176.300 0.051 0.000 1.075 331 R CA 0.201 56.260 56.100 -0.069 0.000 1.005 331 R CB -0.273 29.985 30.300 -0.070 0.000 0.987 331 R HN 1.168 nan 8.270 nan 0.000 0.452 332 F N 0.519 120.458 119.950 -0.019 0.000 2.675 332 F HA 0.713 5.321 4.527 0.136 0.000 0.324 332 F C 0.942 176.745 175.800 0.005 0.000 1.106 332 F CA -0.991 57.010 58.000 0.001 0.000 0.970 332 F CB 0.974 39.986 39.000 0.020 0.000 1.385 332 F HN 0.564 nan 8.300 nan 0.000 0.489 333 G N 0.332 109.344 108.800 0.354 0.000 2.184 333 G HA2 -0.248 3.794 3.960 0.136 0.000 0.264 333 G HA3 -0.248 3.794 3.960 0.136 0.000 0.264 333 G C 0.228 175.201 174.900 0.122 0.000 0.975 333 G CA 0.230 45.481 45.100 0.251 0.000 0.642 333 G HN 0.932 nan 8.290 nan 0.000 0.536 334 K N 0.000 120.452 120.400 0.086 0.000 2.780 334 K HA 0.000 4.402 4.320 0.136 0.000 0.191 334 K CA 0.000 56.323 56.287 0.061 0.000 0.838 334 K CB 0.000 32.527 32.500 0.044 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543