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 3icn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASMERFLSV YDEVQAFLLD QLQSKYEIDP NRARYLRIMM DTTCLGGKYF DATA SEQUENCE RGMTVVNVAE GFLAVTQHDE ATKERILHDA CVGGWMIEFL QAHYLVEDDI DATA SEQUENCE MDGSVMRRGK PCWYRFPGVT TQCAINDGII LKSWTQIMAW HYFADRPFLK DATA SEQUENCE DLLCLFQKVD YATAVGQMYD VTSMCDSNKL DPEVAQPMTT DFAEFTPAIY DATA SEQUENCE KRIVKYKTTF YTYLLPLVMG LFVSEAAASV EMNLVERVAH LIGEYFQVQD DATA SEQUENCE DVMDCFTPPE QLGKVGTDIE DAKCSWLAVT FLGKANAAQV AEFKANYGDK DATA SEQUENCE DPAKVAVVKR LYSEANLQAD FAAYEAEVVR EVESLIEQLK VKSPTFAESV DATA SEQUENCE AVVWEKTHKR KK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 A N 1.125 123.976 122.820 0.053 0.000 1.902 2 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 2 A C 1.866 179.490 177.584 0.066 0.000 1.181 2 A CA 2.440 54.510 52.037 0.056 0.000 0.623 2 A CB -0.581 18.446 19.000 0.044 0.000 0.818 2 A HN 0.823 nan 8.150 nan 0.000 0.443 3 S N -0.973 114.761 115.700 0.056 0.000 2.356 3 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 3 S C 2.122 176.779 174.600 0.095 0.000 1.032 3 S CA 1.692 59.927 58.200 0.058 0.000 1.005 3 S CB -0.408 62.805 63.200 0.020 0.000 0.867 3 S HN 0.540 nan 8.310 nan 0.000 0.449 4 M N 0.900 120.558 119.600 0.097 0.000 2.082 4 M HA -0.139 4.341 4.480 -0.000 0.000 0.258 4 M C 2.146 178.553 176.300 0.179 0.000 1.069 4 M CA 1.486 56.879 55.300 0.155 0.000 1.102 4 M CB -0.514 32.187 32.600 0.170 0.000 1.336 4 M HN 0.293 nan 8.290 nan 0.000 0.404 5 E N -0.017 120.262 120.200 0.132 0.000 2.153 5 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 5 E C 1.977 178.647 176.600 0.118 0.000 0.988 5 E CA 1.131 57.598 56.400 0.112 0.000 0.811 5 E CB -0.243 29.509 29.700 0.086 0.000 0.746 5 E HN 0.554 nan 8.360 nan 0.000 0.466 6 R N -0.478 120.102 120.500 0.133 0.000 2.090 6 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 6 R C 2.273 178.685 176.300 0.186 0.000 1.110 6 R CA 0.836 57.015 56.100 0.132 0.000 0.973 6 R CB -0.336 30.033 30.300 0.115 0.000 0.869 6 R HN 0.126 nan 8.270 nan 0.000 0.440 7 F N 1.554 121.543 119.950 0.066 0.000 2.146 7 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 7 F C 1.812 177.814 175.800 0.336 0.000 1.096 7 F CA 1.224 59.297 58.000 0.122 0.000 1.275 7 F CB -0.160 38.824 39.000 -0.027 0.000 1.008 7 F HN -0.131 nan 8.300 nan 0.000 0.480 8 L N 0.100 121.422 121.223 0.165 0.000 2.131 8 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 8 L C 2.744 179.625 176.870 0.018 0.000 1.092 8 L CA 1.444 56.324 54.840 0.067 0.000 0.759 8 L CB -0.902 41.172 42.059 0.025 0.000 0.903 8 L HN 0.344 nan 8.230 nan 0.000 0.435 9 S N -1.025 114.696 115.700 0.035 0.000 2.423 9 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 9 S C 1.796 176.362 174.600 -0.056 0.000 1.014 9 S CA 1.010 59.213 58.200 0.004 0.000 0.965 9 S CB -0.495 62.725 63.200 0.033 0.000 0.785 9 S HN 0.195 nan 8.310 nan 0.000 0.495 10 V N 0.485 120.351 119.914 -0.079 0.000 2.591 10 V HA -0.039 4.081 4.120 -0.000 0.000 0.249 10 V C 2.150 178.005 176.094 -0.399 0.000 1.053 10 V CA 1.492 63.669 62.300 -0.204 0.000 1.068 10 V CB -1.186 30.500 31.823 -0.228 0.000 0.689 10 V HN 0.597 nan 8.190 nan 0.000 0.462 11 Y N 2.071 121.941 120.300 -0.716 0.000 2.114 11 Y HA -0.302 4.248 4.550 -0.000 0.000 0.282 11 Y C 2.329 177.875 175.900 -0.589 0.000 1.165 11 Y CA 2.208 59.634 58.100 -1.123 0.000 1.148 11 Y CB -0.362 37.235 38.460 -1.439 0.000 0.972 11 Y HN 0.322 nan 8.280 nan 0.000 0.504 12 D N 0.015 120.217 120.400 -0.329 0.000 2.182 12 D HA -0.220 4.420 4.640 -0.000 0.000 0.201 12 D C 2.014 178.153 176.300 -0.268 0.000 0.986 12 D CA 1.700 55.538 54.000 -0.271 0.000 0.847 12 D CB -0.347 40.396 40.800 -0.095 0.000 0.942 12 D HN 0.749 nan 8.370 nan 0.000 0.467 13 E N 0.537 120.596 120.200 -0.235 0.000 2.112 13 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 13 E C 1.969 178.487 176.600 -0.137 0.000 0.979 13 E CA 0.518 56.840 56.400 -0.130 0.000 0.814 13 E CB 0.115 29.786 29.700 -0.049 0.000 0.762 13 E HN -0.030 nan 8.360 nan 0.000 0.460 14 V N 1.432 121.161 119.914 -0.307 0.000 2.307 14 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 14 V C 2.656 178.541 176.094 -0.349 0.000 1.045 14 V CA 2.223 64.355 62.300 -0.280 0.000 1.024 14 V CB -0.612 30.896 31.823 -0.524 0.000 0.651 14 V HN 0.423 nan 8.190 nan 0.000 0.449 15 Q N 0.118 119.560 119.800 -0.598 0.000 2.050 15 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 15 Q C 2.217 177.987 176.000 -0.383 0.000 0.980 15 Q CA 2.160 57.600 55.803 -0.605 0.000 0.840 15 Q CB -0.335 27.952 28.738 -0.751 0.000 0.898 15 Q HN 0.598 nan 8.270 nan 0.000 0.424 16 A N 0.296 122.952 122.820 -0.274 0.000 1.933 16 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 16 A C 1.855 179.356 177.584 -0.138 0.000 1.175 16 A CA 1.318 53.252 52.037 -0.171 0.000 0.628 16 A CB -0.959 17.976 19.000 -0.109 0.000 0.814 16 A HN 0.669 nan 8.150 nan 0.000 0.444 17 F N 0.359 120.167 119.950 -0.238 0.000 2.075 17 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 17 F C 1.733 177.367 175.800 -0.277 0.000 1.113 17 F CA 1.456 59.300 58.000 -0.260 0.000 1.218 17 F CB -0.380 38.420 39.000 -0.333 0.000 0.984 17 F HN 0.123 nan 8.300 nan 0.000 0.472 18 L N 0.611 121.475 121.223 -0.599 0.000 2.081 18 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 18 L C 2.331 178.900 176.870 -0.503 0.000 1.080 18 L CA 1.691 56.114 54.840 -0.694 0.000 0.754 18 L CB -1.406 40.209 42.059 -0.740 0.000 0.893 18 L HN 0.304 nan 8.230 nan 0.000 0.433 19 L N -1.529 119.468 121.223 -0.377 0.000 2.209 19 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 19 L C 1.993 178.756 176.870 -0.178 0.000 1.094 19 L CA 0.435 55.143 54.840 -0.220 0.000 0.790 19 L CB -0.437 41.519 42.059 -0.172 0.000 0.932 19 L HN 0.162 nan 8.230 nan 0.000 0.447 20 D N -0.174 120.094 120.400 -0.220 0.000 2.178 20 D HA -0.214 4.426 4.640 -0.000 0.000 0.202 20 D C 2.125 178.321 176.300 -0.174 0.000 0.974 20 D CA 0.943 54.846 54.000 -0.161 0.000 0.841 20 D CB 0.042 40.758 40.800 -0.140 0.000 0.953 20 D HN 0.312 nan 8.370 nan 0.000 0.478 21 Q N 0.055 119.665 119.800 -0.316 0.000 2.123 21 Q HA -0.051 4.289 4.340 -0.000 0.000 0.199 21 Q C 2.166 178.181 176.000 0.025 0.000 0.966 21 Q CA 0.489 56.156 55.803 -0.226 0.000 0.845 21 Q CB -0.030 28.401 28.738 -0.511 0.000 0.907 21 Q HN 0.259 nan 8.270 nan 0.000 0.439 22 L N 0.770 121.975 121.223 -0.029 0.000 2.042 22 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 22 L C 2.829 179.772 176.870 0.122 0.000 1.076 22 L CA 1.823 56.715 54.840 0.087 0.000 0.749 22 L CB -0.468 41.596 42.059 0.008 0.000 0.893 22 L HN 0.420 nan 8.230 nan 0.000 0.432 23 Q N -0.370 119.450 119.800 0.032 0.000 2.049 23 Q HA -0.191 4.149 4.340 -0.000 0.000 0.198 23 Q C 2.269 178.278 176.000 0.015 0.000 0.971 23 Q CA 1.998 57.813 55.803 0.020 0.000 0.833 23 Q CB 0.052 28.785 28.738 -0.008 0.000 0.896 23 Q HN 0.545 nan 8.270 nan 0.000 0.434 24 S N -1.239 114.461 115.700 0.000 0.000 2.501 24 S HA 0.088 4.558 4.470 -0.000 0.000 0.220 24 S C 1.436 176.014 174.600 -0.035 0.000 0.997 24 S CA 0.299 58.488 58.200 -0.018 0.000 0.919 24 S CB 0.301 63.486 63.200 -0.026 0.000 0.778 24 S HN 0.260 nan 8.310 nan 0.000 0.523 25 K N -1.076 119.310 120.400 -0.024 0.000 2.502 25 K HA 0.305 4.625 4.320 -0.000 0.000 0.211 25 K C -0.194 176.171 176.600 -0.392 0.000 1.259 25 K CA 0.098 56.276 56.287 -0.183 0.000 0.983 25 K CB 0.626 33.000 32.500 -0.211 0.000 1.054 25 K HN 0.407 nan 8.250 nan 0.000 0.572 26 Y N 1.143 121.423 120.300 -0.033 0.000 2.641 26 Y HA 0.174 4.723 4.550 -0.000 0.000 0.248 26 Y C -0.465 175.425 175.900 -0.017 0.000 1.170 26 Y CA -0.376 57.711 58.100 -0.021 0.000 1.201 26 Y CB 0.611 39.063 38.460 -0.012 0.000 1.232 26 Y HN 0.011 nan 8.280 nan 0.000 0.537 27 E N 0.107 120.348 120.200 0.069 0.000 2.586 27 E HA -0.278 4.072 4.350 -0.000 0.000 0.259 27 E C 0.076 176.707 176.600 0.050 0.000 1.107 27 E CA 0.496 56.918 56.400 0.037 0.000 0.754 27 E CB -1.695 28.012 29.700 0.011 0.000 1.335 27 E HN 0.527 nan 8.360 nan 0.000 0.411 28 I N 2.347 122.960 120.570 0.072 0.000 2.754 28 I HA -0.037 4.133 4.170 -0.000 0.000 0.285 28 I C 1.015 177.154 176.117 0.037 0.000 1.166 28 I CA 0.161 61.495 61.300 0.057 0.000 1.417 28 I CB 0.416 38.456 38.000 0.066 0.000 1.382 28 I HN 0.093 nan 8.210 nan 0.000 0.588 29 D N 6.767 127.186 120.400 0.033 0.000 2.253 29 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 29 D C -2.292 174.030 176.300 0.036 0.000 1.049 29 D CA -1.698 52.319 54.000 0.028 0.000 0.929 29 D CB 1.105 41.919 40.800 0.023 0.000 1.176 29 D HN 0.243 nan 8.370 nan 0.000 0.437 30 P HA -0.186 nan 4.420 nan 0.000 0.216 30 P C 1.132 178.465 177.300 0.055 0.000 1.157 30 P CA 1.257 64.378 63.100 0.036 0.000 0.880 30 P CB 0.174 31.891 31.700 0.028 0.000 0.791 31 N N -0.752 117.982 118.700 0.058 0.000 2.120 31 N HA -0.116 4.623 4.740 -0.000 0.000 0.188 31 N C 1.768 177.348 175.510 0.117 0.000 1.024 31 N CA 1.076 54.176 53.050 0.082 0.000 0.852 31 N CB -0.364 38.164 38.487 0.069 0.000 1.003 31 N HN 0.227 nan 8.380 nan 0.000 0.424 32 R N 0.835 121.385 120.500 0.084 0.000 2.148 32 R HA 0.043 4.383 4.340 -0.000 0.000 0.227 32 R C 2.200 178.585 176.300 0.141 0.000 1.103 32 R CA 0.950 57.105 56.100 0.092 0.000 0.983 32 R CB -0.167 30.150 30.300 0.028 0.000 0.874 32 R HN 0.183 nan 8.270 nan 0.000 0.451 33 A N 1.288 124.171 122.820 0.105 0.000 1.897 33 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 33 A C 2.143 179.796 177.584 0.114 0.000 1.181 33 A CA 1.041 53.136 52.037 0.097 0.000 0.620 33 A CB -0.418 18.612 19.000 0.051 0.000 0.821 33 A HN 0.196 nan 8.150 nan 0.000 0.443 34 R N -1.780 118.787 120.500 0.112 0.000 2.083 34 R HA -0.231 4.109 4.340 -0.000 0.000 0.237 34 R C 2.075 178.475 176.300 0.166 0.000 1.137 34 R CA 2.159 58.327 56.100 0.114 0.000 0.951 34 R CB -0.578 29.785 30.300 0.103 0.000 0.851 34 R HN 0.608 nan 8.270 nan 0.000 0.434 35 Y N 1.257 121.615 120.300 0.097 0.000 2.097 35 Y HA -0.216 4.334 4.550 -0.000 0.000 0.282 35 Y C 1.883 177.876 175.900 0.155 0.000 1.152 35 Y CA 1.906 60.091 58.100 0.142 0.000 1.136 35 Y CB -0.394 38.147 38.460 0.135 0.000 0.975 35 Y HN 0.056 nan 8.280 nan 0.000 0.498 36 L N 0.106 121.587 121.223 0.430 0.000 2.201 36 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 36 L C 2.774 179.757 176.870 0.187 0.000 1.105 36 L CA 1.203 56.253 54.840 0.350 0.000 0.775 36 L CB -0.607 41.709 42.059 0.429 0.000 0.913 36 L HN 0.190 nan 8.230 nan 0.000 0.440 37 R N 1.243 121.797 120.500 0.090 0.000 2.066 37 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 37 R C 2.183 178.464 176.300 -0.032 0.000 1.131 37 R CA 1.530 57.629 56.100 -0.003 0.000 0.955 37 R CB -0.305 29.988 30.300 -0.011 0.000 0.851 37 R HN 0.331 nan 8.270 nan 0.000 0.432 38 I N 0.969 121.521 120.570 -0.029 0.000 2.226 38 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 38 I C 2.784 178.749 176.117 -0.255 0.000 1.100 38 I CA 1.030 62.294 61.300 -0.061 0.000 1.374 38 I CB -0.307 37.701 38.000 0.015 0.000 1.057 38 I HN 0.251 nan 8.210 nan 0.000 0.413 39 M N 0.486 119.849 119.600 -0.394 0.000 2.108 39 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 39 M C 2.380 178.305 176.300 -0.625 0.000 1.066 39 M CA 1.978 56.718 55.300 -0.933 0.000 1.107 39 M CB -0.417 31.790 32.600 -0.655 0.000 1.356 39 M HN 0.275 nan 8.290 nan 0.000 0.406 40 M N 0.103 119.577 119.600 -0.211 0.000 2.086 40 M HA -0.245 4.234 4.480 -0.000 0.000 0.261 40 M C 1.288 177.501 176.300 -0.146 0.000 1.067 40 M CA 2.024 57.251 55.300 -0.122 0.000 1.116 40 M CB -0.389 32.155 32.600 -0.092 0.000 1.348 40 M HN 0.173 nan 8.290 nan 0.000 0.407 41 D N -0.323 120.022 120.400 -0.093 0.000 2.097 41 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 41 D C 1.882 178.106 176.300 -0.126 0.000 0.989 41 D CA 1.968 55.930 54.000 -0.062 0.000 0.827 41 D CB -0.596 40.198 40.800 -0.010 0.000 0.966 41 D HN 0.379 nan 8.370 nan 0.000 0.456 42 T N -0.204 114.226 114.554 -0.207 0.000 2.867 42 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 42 T C 2.052 176.629 174.700 -0.204 0.000 1.057 42 T CA 1.860 63.858 62.100 -0.170 0.000 1.136 42 T CB -0.253 68.482 68.868 -0.221 0.000 0.874 42 T HN 0.340 nan 8.240 nan 0.000 0.466 43 T N -1.589 112.753 114.554 -0.354 0.000 3.044 43 T HA 0.050 4.400 4.350 -0.000 0.000 0.255 43 T C 2.107 176.722 174.700 -0.142 0.000 1.073 43 T CA 0.314 62.251 62.100 -0.271 0.000 1.125 43 T CB -0.674 67.946 68.868 -0.413 0.000 0.908 43 T HN 0.392 nan 8.240 nan 0.000 0.480 44 C N 0.771 119.973 119.300 -0.163 0.000 2.674 44 C HA 0.557 5.017 4.460 -0.000 0.000 0.276 44 C C 0.938 176.001 174.990 0.122 0.000 1.300 44 C CA -0.683 58.299 59.018 -0.061 0.000 1.732 44 C CB -0.806 26.774 27.740 -0.267 0.000 2.076 44 C HN 0.498 nan 8.230 nan 0.000 0.548 45 L N -0.027 121.205 121.223 0.016 0.000 2.332 45 L HA 0.667 5.007 4.340 -0.000 0.000 0.269 45 L C 1.264 178.199 176.870 0.107 0.000 1.016 45 L CA 0.546 55.469 54.840 0.139 0.000 0.809 45 L CB 0.787 42.815 42.059 -0.052 0.000 1.280 45 L HN 0.330 nan 8.230 nan 0.000 0.447 46 G N 0.215 109.086 108.800 0.119 0.000 2.195 46 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.224 46 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.224 46 G C 0.329 175.122 174.900 -0.178 0.000 0.990 46 G CA -0.199 44.895 45.100 -0.010 0.000 0.639 46 G HN 1.022 nan 8.290 nan 0.000 0.514 47 G N -0.578 107.991 108.800 -0.384 0.000 2.531 47 G HA2 0.556 4.516 3.960 -0.000 0.000 0.281 47 G HA3 0.556 4.516 3.960 -0.000 0.000 0.281 47 G C 0.817 175.286 174.900 -0.718 0.000 1.382 47 G CA 0.278 45.120 45.100 -0.429 0.000 1.045 47 G HN 0.247 nan 8.290 nan 0.000 0.533 48 K N -1.330 118.790 120.400 -0.467 0.000 2.296 48 K HA 0.047 4.367 4.320 -0.000 0.000 0.200 48 K C -0.091 176.436 176.600 -0.120 0.000 1.048 48 K CA 0.344 56.451 56.287 -0.300 0.000 0.966 48 K CB -0.167 32.091 32.500 -0.403 0.000 0.754 48 K HN 0.540 nan 8.250 nan 0.000 0.466 49 Y N -2.331 118.031 120.300 0.102 0.000 4.079 49 Y HA -0.306 4.244 4.550 -0.000 0.000 0.223 49 Y C 0.941 176.873 175.900 0.054 0.000 1.155 49 Y CA -0.413 57.724 58.100 0.062 0.000 1.805 49 Y CB -2.744 35.764 38.460 0.080 0.000 1.571 49 Y HN 0.019 nan 8.280 nan 0.000 0.654 50 F N 0.072 119.985 119.950 -0.061 0.000 2.063 50 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 50 F C 2.468 178.140 175.800 -0.214 0.000 1.109 50 F CA 2.427 60.348 58.000 -0.131 0.000 1.212 50 F CB -0.689 38.225 39.000 -0.143 0.000 0.973 50 F HN 0.120 nan 8.300 nan 0.000 0.480 51 R N -0.610 119.887 120.500 -0.006 0.000 2.075 51 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 51 R C 2.573 178.794 176.300 -0.132 0.000 1.126 51 R CA 1.170 57.198 56.100 -0.121 0.000 0.963 51 R CB -1.124 29.138 30.300 -0.064 0.000 0.858 51 R HN 0.394 nan 8.270 nan 0.000 0.435 52 G N 0.507 109.216 108.800 -0.152 0.000 2.421 52 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 52 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 52 G C 1.315 175.744 174.900 -0.784 0.000 1.171 52 G CA 0.552 45.410 45.100 -0.403 0.000 0.775 52 G HN 0.075 nan 8.290 nan 0.000 0.543 53 M N 1.057 120.213 119.600 -0.740 0.000 2.374 53 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 53 M C 2.587 178.677 176.300 -0.350 0.000 1.067 53 M CA 0.932 55.871 55.300 -0.602 0.000 1.103 53 M CB -1.452 30.913 32.600 -0.390 0.000 1.402 53 M HN 0.134 nan 8.290 nan 0.000 0.444 54 T N 0.762 115.149 114.554 -0.278 0.000 2.720 54 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 54 T C 1.970 176.583 174.700 -0.145 0.000 1.037 54 T CA 1.785 63.767 62.100 -0.198 0.000 1.144 54 T CB -0.443 68.319 68.868 -0.178 0.000 0.864 54 T HN 0.359 nan 8.240 nan 0.000 0.444 55 V N 1.251 121.078 119.914 -0.145 0.000 2.427 55 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 55 V C 2.311 178.361 176.094 -0.074 0.000 1.051 55 V CA 1.544 63.795 62.300 -0.080 0.000 1.048 55 V CB -0.673 31.126 31.823 -0.040 0.000 0.666 55 V HN 0.356 nan 8.190 nan 0.000 0.456 56 V N 1.465 121.295 119.914 -0.141 0.000 2.261 56 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 56 V C 2.545 178.600 176.094 -0.065 0.000 1.047 56 V CA 2.747 64.986 62.300 -0.102 0.000 1.015 56 V CB -1.354 30.359 31.823 -0.183 0.000 0.642 56 V HN 0.769 nan 8.190 nan 0.000 0.446 57 N N 0.526 119.164 118.700 -0.102 0.000 2.049 57 N HA -0.211 4.529 4.740 -0.000 0.000 0.198 57 N C 1.568 177.062 175.510 -0.027 0.000 1.030 57 N CA 2.344 55.347 53.050 -0.079 0.000 0.870 57 N CB -0.515 37.899 38.487 -0.123 0.000 1.045 57 N HN 0.257 nan 8.380 nan 0.000 0.434 58 V N 0.508 120.427 119.914 0.009 0.000 2.295 58 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 58 V C 2.455 178.688 176.094 0.231 0.000 1.049 58 V CA 1.959 64.339 62.300 0.134 0.000 1.024 58 V CB -1.333 30.617 31.823 0.212 0.000 0.648 58 V HN 0.546 nan 8.190 nan 0.000 0.447 59 A N -0.591 122.314 122.820 0.142 0.000 1.908 59 A HA -0.260 4.059 4.320 -0.000 0.000 0.218 59 A C 2.203 179.877 177.584 0.150 0.000 1.181 59 A CA 1.950 54.076 52.037 0.148 0.000 0.627 59 A CB -0.496 18.539 19.000 0.059 0.000 0.818 59 A HN 0.622 nan 8.150 nan 0.000 0.445 60 E N -0.826 119.423 120.200 0.081 0.000 2.110 60 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 60 E C 2.162 178.792 176.600 0.050 0.000 0.988 60 E CA 0.732 57.165 56.400 0.056 0.000 0.804 60 E CB -0.334 29.375 29.700 0.015 0.000 0.745 60 E HN 0.631 nan 8.360 nan 0.000 0.458 61 G N 0.599 109.411 108.800 0.019 0.000 2.421 61 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 61 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 61 G C 1.248 176.100 174.900 -0.080 0.000 1.171 61 G CA 0.469 45.520 45.100 -0.082 0.000 0.775 61 G HN 0.137 nan 8.290 nan 0.000 0.543 62 F N 0.641 120.623 119.950 0.054 0.000 2.186 62 F HA 0.132 4.659 4.527 -0.000 0.000 0.299 62 F C 2.636 178.488 175.800 0.086 0.000 1.090 62 F CA 0.572 58.612 58.000 0.067 0.000 1.307 62 F CB -0.327 38.718 39.000 0.074 0.000 1.019 62 F HN -0.002 nan 8.300 nan 0.000 0.489 63 L N -0.553 120.835 121.223 0.276 0.000 2.129 63 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 63 L C 2.519 179.475 176.870 0.144 0.000 1.087 63 L CA 1.230 56.212 54.840 0.237 0.000 0.757 63 L CB -0.868 41.299 42.059 0.180 0.000 0.896 63 L HN 0.151 nan 8.230 nan 0.000 0.434 64 A N -0.665 122.204 122.820 0.082 0.000 2.167 64 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 64 A C 1.784 179.379 177.584 0.019 0.000 1.151 64 A CA 1.250 53.309 52.037 0.036 0.000 0.735 64 A CB -0.251 18.751 19.000 0.004 0.000 0.802 64 A HN 0.358 nan 8.150 nan 0.000 0.467 65 V N -4.453 115.478 119.914 0.028 0.000 3.346 65 V HA 0.329 4.449 4.120 -0.000 0.000 0.309 65 V C 0.063 176.166 176.094 0.015 0.000 1.457 65 V CA 0.330 62.637 62.300 0.011 0.000 1.069 65 V CB -0.257 31.557 31.823 -0.014 0.000 0.944 65 V HN 0.146 nan 8.190 nan 0.000 0.449 66 T N 1.319 115.875 114.554 0.003 0.000 2.876 66 T HA 0.543 4.893 4.350 -0.000 0.000 0.289 66 T C -0.881 173.663 174.700 -0.259 0.000 1.014 66 T CA -0.207 61.823 62.100 -0.117 0.000 0.986 66 T CB 2.177 70.979 68.868 -0.110 0.000 1.021 66 T HN 0.379 nan 8.240 nan 0.000 0.458 67 Q N 2.962 122.585 119.800 -0.295 0.000 2.307 67 Q HA 0.272 4.611 4.340 -0.000 0.000 0.259 67 Q C -0.996 174.795 176.000 -0.349 0.000 0.998 67 Q CA 0.258 55.927 55.803 -0.223 0.000 0.923 67 Q CB 0.146 28.823 28.738 -0.103 0.000 1.196 67 Q HN 0.661 nan 8.270 nan 0.000 0.416 68 H N 2.339 121.430 119.070 0.035 0.000 2.961 68 H HA 0.298 4.854 4.556 -0.000 0.000 0.371 68 H C -0.889 174.457 175.328 0.031 0.000 1.190 68 H CA -0.873 55.195 56.048 0.034 0.000 1.138 68 H CB 1.392 31.179 29.762 0.042 0.000 1.816 68 H HN 0.639 nan 8.280 nan 0.000 0.551 69 D N 0.760 121.260 120.400 0.167 0.000 2.362 69 D HA -0.063 4.577 4.640 -0.000 0.000 0.238 69 D C 1.422 177.776 176.300 0.090 0.000 1.212 69 D CA 0.152 54.211 54.000 0.097 0.000 0.902 69 D CB 1.126 41.968 40.800 0.070 0.000 1.180 69 D HN 0.599 nan 8.370 nan 0.000 0.445 70 E N 1.196 121.435 120.200 0.064 0.000 2.058 70 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 70 E C 1.740 178.367 176.600 0.045 0.000 0.997 70 E CA 1.869 58.301 56.400 0.055 0.000 0.801 70 E CB -0.370 29.356 29.700 0.043 0.000 0.746 70 E HN 0.474 nan 8.360 nan 0.000 0.450 71 A N -0.585 122.256 122.820 0.036 0.000 1.972 71 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 71 A C 2.436 180.029 177.584 0.015 0.000 1.169 71 A CA 2.116 54.168 52.037 0.024 0.000 0.635 71 A CB -0.946 18.064 19.000 0.018 0.000 0.810 71 A HN 0.367 nan 8.150 nan 0.000 0.446 72 T N -0.207 114.354 114.554 0.012 0.000 2.737 72 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 72 T C 1.944 176.597 174.700 -0.078 0.000 1.038 72 T CA 1.667 63.746 62.100 -0.035 0.000 1.144 72 T CB -0.176 68.672 68.868 -0.034 0.000 0.866 72 T HN 0.545 nan 8.240 nan 0.000 0.434 73 K N 1.042 121.420 120.400 -0.035 0.000 2.020 73 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 73 K C 2.378 178.991 176.600 0.023 0.000 1.050 73 K CA 1.729 58.012 56.287 -0.007 0.000 0.929 73 K CB -0.136 32.403 32.500 0.064 0.000 0.714 73 K HN 0.466 nan 8.250 nan 0.000 0.443 74 E N -0.009 120.214 120.200 0.039 0.000 2.153 74 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 74 E C 2.105 178.757 176.600 0.088 0.000 0.988 74 E CA 0.672 57.111 56.400 0.064 0.000 0.811 74 E CB -0.012 29.721 29.700 0.055 0.000 0.746 74 E HN 0.207 nan 8.360 nan 0.000 0.466 75 R N 0.992 121.526 120.500 0.056 0.000 2.092 75 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 75 R C 2.156 178.532 176.300 0.127 0.000 1.119 75 R CA 0.955 57.104 56.100 0.080 0.000 0.970 75 R CB -0.081 30.245 30.300 0.042 0.000 0.864 75 R HN 0.180 nan 8.270 nan 0.000 0.440 76 I N 0.737 121.341 120.570 0.056 0.000 2.252 76 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 76 I C 1.985 178.153 176.117 0.086 0.000 1.102 76 I CA 0.554 61.878 61.300 0.040 0.000 1.385 76 I CB -0.161 37.799 38.000 -0.066 0.000 1.064 76 I HN 0.178 nan 8.210 nan 0.000 0.414 77 L N 0.185 121.467 121.223 0.098 0.000 2.056 77 L HA -0.234 4.106 4.340 -0.000 0.000 0.207 77 L C 2.601 179.562 176.870 0.152 0.000 1.078 77 L CA 1.906 56.812 54.840 0.110 0.000 0.749 77 L CB -1.568 40.553 42.059 0.104 0.000 0.901 77 L HN 0.347 nan 8.230 nan 0.000 0.433 78 H N -0.258 118.868 119.070 0.093 0.000 2.357 78 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 78 H C 1.564 176.979 175.328 0.145 0.000 1.082 78 H CA 1.678 57.783 56.048 0.096 0.000 1.342 78 H CB 0.348 30.152 29.762 0.070 0.000 1.389 78 H HN 0.299 nan 8.280 nan 0.000 0.511 79 D N 0.529 121.147 120.400 0.363 0.000 2.097 79 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 79 D C 2.312 178.798 176.300 0.311 0.000 0.989 79 D CA 1.305 55.591 54.000 0.477 0.000 0.827 79 D CB -0.555 40.464 40.800 0.366 0.000 0.966 79 D HN 0.444 nan 8.370 nan 0.000 0.456 80 A N 0.553 123.464 122.820 0.152 0.000 1.892 80 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 80 A C 2.578 180.257 177.584 0.158 0.000 1.188 80 A CA 1.762 53.857 52.037 0.098 0.000 0.631 80 A CB -1.100 17.931 19.000 0.051 0.000 0.822 80 A HN 0.385 nan 8.150 nan 0.000 0.447 81 C N -1.395 118.010 119.300 0.176 0.000 2.425 81 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 81 C C 2.747 177.863 174.990 0.209 0.000 1.280 81 C CA 0.986 60.169 59.018 0.274 0.000 1.744 81 C CB -1.311 26.517 27.740 0.147 0.000 1.989 81 C HN 0.469 nan 8.230 nan 0.000 0.491 82 V N 1.298 121.255 119.914 0.072 0.000 2.307 82 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 82 V C 2.697 178.913 176.094 0.204 0.000 1.045 82 V CA 2.396 64.686 62.300 -0.016 0.000 1.024 82 V CB -1.507 30.108 31.823 -0.347 0.000 0.651 82 V HN 0.627 nan 8.190 nan 0.000 0.449 83 G N 0.054 109.085 108.800 0.386 0.000 2.422 83 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 83 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 83 G C 1.635 176.705 174.900 0.283 0.000 1.146 83 G CA 0.971 46.289 45.100 0.364 0.000 0.769 83 G HN 0.581 nan 8.290 nan 0.000 0.547 84 G N 0.107 109.055 108.800 0.246 0.000 2.446 84 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 84 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 84 G C 1.595 176.641 174.900 0.244 0.000 1.168 84 G CA 0.825 46.056 45.100 0.218 0.000 0.771 84 G HN 0.531 nan 8.290 nan 0.000 0.551 85 W N 0.473 121.978 121.300 0.343 0.000 2.374 85 W HA 0.095 4.755 4.660 -0.000 0.000 0.288 85 W C 2.924 179.576 176.519 0.222 0.000 1.218 85 W CA 0.471 57.946 57.345 0.216 0.000 1.245 85 W CB -0.156 29.246 29.460 -0.096 0.000 1.126 85 W HN 0.129 nan 8.180 nan 0.000 0.545 86 M N -0.390 119.420 119.600 0.350 0.000 2.108 86 M HA -0.243 4.237 4.480 -0.000 0.000 0.261 86 M C 1.827 178.485 176.300 0.596 0.000 1.066 86 M CA 1.798 57.306 55.300 0.346 0.000 1.107 86 M CB -0.738 32.004 32.600 0.237 0.000 1.356 86 M HN 0.017 nan 8.290 nan 0.000 0.406 87 I N -0.547 120.344 120.570 0.536 0.000 2.286 87 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 87 I C 2.413 178.821 176.117 0.484 0.000 1.104 87 I CA 0.895 62.489 61.300 0.489 0.000 1.397 87 I CB -0.503 37.697 38.000 0.333 0.000 1.072 87 I HN 0.234 nan 8.210 nan 0.000 0.417 88 E N 0.689 121.190 120.200 0.502 0.000 2.110 88 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 88 E C 2.169 179.144 176.600 0.626 0.000 0.988 88 E CA 1.440 58.158 56.400 0.531 0.000 0.804 88 E CB -0.253 29.761 29.700 0.523 0.000 0.745 88 E HN 0.409 nan 8.360 nan 0.000 0.458 89 F N 0.585 120.823 119.950 0.480 0.000 2.186 89 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 89 F C 2.302 178.320 175.800 0.363 0.000 1.090 89 F CA 0.554 58.807 58.000 0.422 0.000 1.307 89 F CB -0.520 38.735 39.000 0.426 0.000 1.019 89 F HN 0.041 nan 8.300 nan 0.000 0.489 90 L N -0.087 121.480 121.223 0.575 0.000 2.109 90 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 90 L C 2.325 179.378 176.870 0.306 0.000 1.086 90 L CA 1.678 56.772 54.840 0.423 0.000 0.760 90 L CB -0.938 41.351 42.059 0.383 0.000 0.910 90 L HN 0.196 nan 8.230 nan 0.000 0.437 91 Q N -0.519 119.452 119.800 0.286 0.000 2.050 91 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 91 Q C 2.180 178.300 176.000 0.199 0.000 0.980 91 Q CA 1.757 57.683 55.803 0.204 0.000 0.840 91 Q CB -0.218 28.750 28.738 0.383 0.000 0.898 91 Q HN 0.666 nan 8.270 nan 0.000 0.424 92 A N 0.457 123.398 122.820 0.202 0.000 1.903 92 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 92 A C 1.788 179.411 177.584 0.066 0.000 1.191 92 A CA 2.186 54.281 52.037 0.096 0.000 0.638 92 A CB -1.290 17.714 19.000 0.008 0.000 0.823 92 A HN 0.737 nan 8.150 nan 0.000 0.451 93 H N -2.116 116.957 119.070 0.006 0.000 2.289 93 H HA -0.248 4.308 4.556 -0.000 0.000 0.294 93 H C 1.815 177.050 175.328 -0.155 0.000 1.095 93 H CA 2.552 58.538 56.048 -0.103 0.000 1.256 93 H CB -0.480 29.186 29.762 -0.159 0.000 1.359 93 H HN 0.583 nan 8.280 nan 0.000 0.487 94 Y N -0.053 120.161 120.300 -0.143 0.000 2.263 94 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 94 Y C 2.628 178.450 175.900 -0.130 0.000 1.130 94 Y CA 0.952 58.918 58.100 -0.224 0.000 1.179 94 Y CB 0.032 38.373 38.460 -0.198 0.000 0.998 94 Y HN 0.187 nan 8.280 nan 0.000 0.532 95 L N -1.246 120.035 121.223 0.097 0.000 2.012 95 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 95 L C 2.269 179.180 176.870 0.069 0.000 1.073 95 L CA 1.077 55.978 54.840 0.101 0.000 0.748 95 L CB -1.026 41.104 42.059 0.119 0.000 0.891 95 L HN 0.108 nan 8.230 nan 0.000 0.431 96 V N -0.032 119.893 119.914 0.017 0.000 2.255 96 V HA -0.259 3.860 4.120 -0.000 0.000 0.247 96 V C 2.625 178.731 176.094 0.020 0.000 1.051 96 V CA 1.816 64.154 62.300 0.064 0.000 1.018 96 V CB -0.475 31.367 31.823 0.032 0.000 0.641 96 V HN 0.464 nan 8.190 nan 0.000 0.445 97 E N 0.014 120.148 120.200 -0.110 0.000 2.051 97 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 97 E C 1.977 178.545 176.600 -0.054 0.000 0.991 97 E CA 1.715 58.044 56.400 -0.119 0.000 0.799 97 E CB -0.538 29.023 29.700 -0.233 0.000 0.748 97 E HN 0.800 nan 8.360 nan 0.000 0.449 98 D N 0.883 121.285 120.400 0.004 0.000 2.178 98 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 98 D C 1.437 177.759 176.300 0.036 0.000 0.980 98 D CA 1.221 55.249 54.000 0.046 0.000 0.842 98 D CB 0.112 40.972 40.800 0.101 0.000 0.948 98 D HN -0.065 nan 8.370 nan 0.000 0.472 99 D N -0.432 120.004 120.400 0.060 0.000 2.144 99 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 99 D C 2.157 178.417 176.300 -0.068 0.000 0.978 99 D CA 0.551 54.622 54.000 0.118 0.000 0.833 99 D CB -0.130 40.836 40.800 0.277 0.000 0.961 99 D HN 0.382 nan 8.370 nan 0.000 0.470 100 I N 0.437 120.809 120.570 -0.330 0.000 2.127 100 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 100 I C 2.495 178.443 176.117 -0.282 0.000 1.075 100 I CA 1.027 61.950 61.300 -0.629 0.000 1.334 100 I CB -0.252 37.471 38.000 -0.462 0.000 1.040 100 I HN -0.050 nan 8.210 nan 0.000 0.405 101 M N -0.032 119.486 119.600 -0.138 0.000 2.202 101 M HA -0.226 4.254 4.480 -0.000 0.000 0.262 101 M C 1.121 177.405 176.300 -0.026 0.000 1.063 101 M CA 1.600 56.864 55.300 -0.060 0.000 1.097 101 M CB -0.408 32.182 32.600 -0.015 0.000 1.382 101 M HN 0.186 nan 8.290 nan 0.000 0.413 102 D N -0.615 119.780 120.400 -0.008 0.000 2.360 102 D HA 0.143 4.783 4.640 -0.000 0.000 0.210 102 D C 1.113 177.433 176.300 0.032 0.000 1.047 102 D CA 0.679 54.695 54.000 0.027 0.000 0.854 102 D CB 0.134 40.967 40.800 0.055 0.000 0.936 102 D HN 0.453 nan 8.370 nan 0.000 0.514 103 G N 1.062 109.872 108.800 0.018 0.000 2.273 103 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.280 103 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.280 103 G C 0.334 175.319 174.900 0.141 0.000 1.047 103 G CA 0.419 45.564 45.100 0.076 0.000 0.869 103 G HN 0.271 nan 8.290 nan 0.000 0.502 104 S N -1.583 114.227 115.700 0.184 0.000 2.592 104 S HA 0.478 4.948 4.470 -0.000 0.000 0.271 104 S C 1.585 176.304 174.600 0.198 0.000 1.326 104 S CA -0.010 58.295 58.200 0.176 0.000 1.024 104 S CB 1.951 65.246 63.200 0.158 0.000 0.921 104 S HN 1.377 nan 8.310 nan 0.000 0.527 105 V N 0.989 120.959 119.914 0.093 0.000 3.048 105 V HA 0.488 4.608 4.120 -0.000 0.000 0.241 105 V C 0.236 176.335 176.094 0.009 0.000 1.129 105 V CA 0.337 62.651 62.300 0.023 0.000 1.128 105 V CB -0.043 31.780 31.823 -0.001 0.000 0.849 105 V HN 0.756 nan 8.190 nan 0.000 0.475 106 M N 1.521 121.145 119.600 0.041 0.000 2.457 106 M HA 0.749 5.229 4.480 -0.000 0.000 0.300 106 M C -1.132 175.210 176.300 0.070 0.000 1.141 106 M CA -0.816 54.509 55.300 0.042 0.000 0.901 106 M CB 2.103 34.714 32.600 0.018 0.000 1.687 106 M HN 0.360 nan 8.290 nan 0.000 0.449 107 R N 3.157 123.709 120.500 0.087 0.000 2.548 107 R HA 0.550 4.890 4.340 -0.000 0.000 0.280 107 R C -0.925 175.420 176.300 0.076 0.000 1.061 107 R CA -0.255 55.897 56.100 0.087 0.000 0.915 107 R CB 1.204 31.578 30.300 0.123 0.000 1.210 107 R HN 0.832 nan 8.270 nan 0.000 0.442 108 R N 3.164 123.690 120.500 0.044 0.000 3.405 108 R HA -0.223 4.117 4.340 -0.000 0.000 0.258 108 R C 0.436 176.758 176.300 0.035 0.000 1.030 108 R CA 1.013 57.128 56.100 0.025 0.000 0.691 108 R CB -2.217 28.095 30.300 0.019 0.000 1.093 108 R HN 1.288 nan 8.270 nan 0.000 0.448 109 G N -0.579 108.240 108.800 0.031 0.000 2.148 109 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.254 109 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.254 109 G C 0.019 174.942 174.900 0.039 0.000 0.981 109 G CA 1.015 46.130 45.100 0.025 0.000 0.670 109 G HN 0.467 nan 8.290 nan 0.000 0.528 110 K N -0.237 120.205 120.400 0.069 0.000 2.480 110 K HA 0.531 4.851 4.320 -0.000 0.000 0.258 110 K C -2.893 173.766 176.600 0.099 0.000 0.990 110 K CA -2.400 53.944 56.287 0.094 0.000 0.857 110 K CB 2.383 35.005 32.500 0.202 0.000 1.384 110 K HN -0.113 nan 8.250 nan 0.000 0.446 111 P HA 0.006 nan 4.420 nan 0.000 0.267 111 P C -0.465 176.947 177.300 0.186 0.000 1.200 111 P CA -0.320 62.791 63.100 0.020 0.000 0.772 111 P CB 0.312 31.912 31.700 -0.166 0.000 0.855 112 C N 3.530 122.877 119.300 0.078 0.000 2.597 112 C HA -0.077 4.383 4.460 -0.000 0.000 0.412 112 C C 2.139 177.251 174.990 0.203 0.000 1.348 112 C CA -0.181 58.928 59.018 0.151 0.000 1.769 112 C CB -1.147 26.678 27.740 0.141 0.000 2.641 112 C HN 0.778 nan 8.230 nan 0.000 0.612 113 W N 2.753 124.105 121.300 0.085 0.000 2.290 113 W HA -0.287 4.373 4.660 -0.000 0.000 0.323 113 W C 2.076 178.631 176.519 0.060 0.000 1.260 113 W CA 2.427 59.746 57.345 -0.043 0.000 1.266 113 W CB -0.613 28.782 29.460 -0.109 0.000 1.149 113 W HN 1.003 nan 8.180 nan 0.000 0.482 114 Y N 0.656 120.959 120.300 0.005 0.000 2.556 114 Y HA -0.016 4.534 4.550 -0.000 0.000 0.290 114 Y C 2.097 177.949 175.900 -0.080 0.000 1.149 114 Y CA 1.493 59.535 58.100 -0.098 0.000 1.329 114 Y CB -1.200 37.272 38.460 0.020 0.000 0.975 114 Y HN -0.110 nan 8.280 nan 0.000 0.561 115 R N -0.651 119.470 120.500 -0.631 0.000 2.312 115 R HA 0.105 4.445 4.340 -0.000 0.000 0.205 115 R C -0.468 175.693 176.300 -0.232 0.000 0.904 115 R CA -0.351 55.435 56.100 -0.523 0.000 1.052 115 R CB -0.061 29.889 30.300 -0.584 0.000 1.014 115 R HN 0.168 nan 8.270 nan 0.000 0.503 116 F N 2.103 121.798 119.950 -0.424 0.000 2.608 116 F HA 0.049 4.576 4.527 -0.000 0.000 0.380 116 F C -1.187 174.432 175.800 -0.302 0.000 1.083 116 F CA -1.688 56.083 58.000 -0.381 0.000 1.266 116 F CB 0.555 39.185 39.000 -0.617 0.000 1.076 116 F HN -0.125 nan 8.300 nan 0.000 0.574 117 P HA -0.113 nan 4.420 nan 0.000 0.216 117 P C 1.373 178.648 177.300 -0.041 0.000 1.150 117 P CA 1.567 64.615 63.100 -0.087 0.000 0.837 117 P CB 0.164 31.810 31.700 -0.091 0.000 0.786 118 G N -1.573 107.219 108.800 -0.013 0.000 3.088 118 G HA2 0.103 4.063 3.960 -0.000 0.000 0.212 118 G HA3 0.103 4.063 3.960 -0.000 0.000 0.212 118 G C 1.051 175.981 174.900 0.051 0.000 1.173 118 G CA 0.032 45.156 45.100 0.040 0.000 0.779 118 G HN 0.147 nan 8.290 nan 0.000 0.540 119 V N 0.207 120.071 119.914 -0.082 0.000 2.695 119 V HA 0.232 4.352 4.120 -0.000 0.000 0.230 119 V C 1.410 177.478 176.094 -0.043 0.000 1.110 119 V CA 1.387 63.604 62.300 -0.138 0.000 1.159 119 V CB -0.689 30.719 31.823 -0.692 0.000 0.875 119 V HN 0.750 nan 8.190 nan 0.000 0.502 120 T N -1.950 112.571 114.554 -0.056 0.000 0.541 120 T HA -0.293 4.057 4.350 -0.000 0.000 0.774 120 T C 0.577 175.335 174.700 0.096 0.000 0.992 120 T CA 0.681 62.800 62.100 0.032 0.000 4.077 120 T CB -1.649 67.237 68.868 0.029 0.000 2.303 120 T HN 0.316 nan 8.240 nan 0.000 0.398 121 T N 1.240 115.879 114.554 0.142 0.000 2.746 121 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 121 T C 2.140 176.884 174.700 0.074 0.000 1.039 121 T CA 2.184 64.359 62.100 0.125 0.000 1.142 121 T CB -0.443 68.461 68.868 0.060 0.000 0.866 121 T HN 0.869 nan 8.240 nan 0.000 0.444 122 Q N 0.075 119.907 119.800 0.054 0.000 2.119 122 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 122 Q C 2.296 178.326 176.000 0.051 0.000 0.972 122 Q CA 1.583 57.409 55.803 0.038 0.000 0.847 122 Q CB -0.733 28.019 28.738 0.023 0.000 0.903 122 Q HN 0.489 nan 8.270 nan 0.000 0.433 123 C N 0.694 120.037 119.300 0.072 0.000 2.475 123 C HA 0.158 4.618 4.460 -0.000 0.000 0.279 123 C C 2.966 178.069 174.990 0.189 0.000 1.322 123 C CA 0.687 59.770 59.018 0.108 0.000 1.734 123 C CB -1.001 26.821 27.740 0.137 0.000 2.005 123 C HN 0.736 nan 8.230 nan 0.000 0.495 124 A N 0.633 123.575 122.820 0.204 0.000 1.933 124 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 124 A C 1.947 179.646 177.584 0.191 0.000 1.175 124 A CA 1.433 53.656 52.037 0.310 0.000 0.628 124 A CB -0.589 18.604 19.000 0.321 0.000 0.814 124 A HN 0.600 nan 8.150 nan 0.000 0.444 125 I N -0.227 120.403 120.570 0.100 0.000 2.151 125 I HA -0.304 3.865 4.170 -0.000 0.000 0.243 125 I C 2.400 178.540 176.117 0.038 0.000 1.080 125 I CA 1.951 63.276 61.300 0.041 0.000 1.339 125 I CB -0.374 37.636 38.000 0.017 0.000 1.039 125 I HN 0.450 nan 8.210 nan 0.000 0.409 126 N N 0.409 119.136 118.700 0.046 0.000 2.354 126 N HA -0.163 4.577 4.740 -0.000 0.000 0.179 126 N C 1.423 176.934 175.510 0.002 0.000 1.021 126 N CA 0.993 54.052 53.050 0.015 0.000 0.887 126 N CB 0.054 38.542 38.487 0.002 0.000 0.974 126 N HN 0.183 nan 8.380 nan 0.000 0.437 127 D N -0.411 120.035 120.400 0.076 0.000 2.097 127 D HA -0.076 4.564 4.640 -0.000 0.000 0.195 127 D C 1.911 178.179 176.300 -0.054 0.000 0.989 127 D CA 1.349 55.380 54.000 0.051 0.000 0.827 127 D CB -0.904 40.063 40.800 0.279 0.000 0.966 127 D HN 0.415 nan 8.370 nan 0.000 0.456 128 G N 1.219 110.024 108.800 0.008 0.000 2.529 128 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 128 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 128 G C 1.809 176.789 174.900 0.134 0.000 1.177 128 G CA 0.825 45.928 45.100 0.005 0.000 0.773 128 G HN 0.297 nan 8.290 nan 0.000 0.573 129 I N 0.562 121.167 120.570 0.059 0.000 2.208 129 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 129 I C 2.666 178.708 176.117 -0.125 0.000 1.097 129 I CA 0.757 62.064 61.300 0.013 0.000 1.363 129 I CB -0.216 37.777 38.000 -0.011 0.000 1.051 129 I HN 0.164 nan 8.210 nan 0.000 0.413 130 I N 0.334 120.756 120.570 -0.247 0.000 2.208 130 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 130 I C 2.457 178.185 176.117 -0.647 0.000 1.097 130 I CA 1.512 62.474 61.300 -0.563 0.000 1.363 130 I CB -0.303 37.248 38.000 -0.749 0.000 1.051 130 I HN 0.206 nan 8.210 nan 0.000 0.413 131 L N 0.382 121.409 121.223 -0.327 0.000 2.042 131 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 131 L C 2.648 179.672 176.870 0.256 0.000 1.076 131 L CA 1.556 56.435 54.840 0.065 0.000 0.749 131 L CB -0.523 41.593 42.059 0.095 0.000 0.893 131 L HN 0.196 nan 8.230 nan 0.000 0.432 132 K N -0.721 119.711 120.400 0.053 0.000 2.057 132 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 132 K C 2.423 179.077 176.600 0.090 0.000 1.050 132 K CA 1.476 57.762 56.287 -0.001 0.000 0.935 132 K CB -0.059 32.162 32.500 -0.466 0.000 0.715 132 K HN 0.088 nan 8.250 nan 0.000 0.439 133 S N 0.032 115.731 115.700 -0.002 0.000 2.383 133 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 133 S C 1.564 176.261 174.600 0.161 0.000 1.030 133 S CA 1.055 59.269 58.200 0.023 0.000 1.002 133 S CB -0.277 62.864 63.200 -0.097 0.000 0.829 133 S HN 0.423 nan 8.310 nan 0.000 0.467 134 W N 2.142 123.501 121.300 0.098 0.000 2.342 134 W HA -0.100 4.560 4.660 -0.000 0.000 0.297 134 W C 2.879 179.419 176.519 0.035 0.000 1.213 134 W CA 1.689 59.093 57.345 0.098 0.000 1.251 134 W CB -1.810 27.793 29.460 0.238 0.000 1.136 134 W HN 0.583 nan 8.180 nan 0.000 0.526 135 T N -1.326 113.406 114.554 0.297 0.000 2.720 135 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 135 T C 1.617 176.291 174.700 -0.044 0.000 1.037 135 T CA 1.557 63.708 62.100 0.084 0.000 1.144 135 T CB -0.424 68.524 68.868 0.134 0.000 0.864 135 T HN 0.052 nan 8.240 nan 0.000 0.444 136 Q N 0.713 120.542 119.800 0.048 0.000 2.187 136 Q HA 0.229 4.569 4.340 -0.000 0.000 0.199 136 Q C 2.554 178.724 176.000 0.283 0.000 0.957 136 Q CA 0.783 56.656 55.803 0.117 0.000 0.857 136 Q CB -0.404 28.466 28.738 0.219 0.000 0.929 136 Q HN 0.604 nan 8.270 nan 0.000 0.453 137 I N 1.339 122.065 120.570 0.260 0.000 2.226 137 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 137 I C 2.547 178.821 176.117 0.261 0.000 1.100 137 I CA 1.343 62.821 61.300 0.296 0.000 1.374 137 I CB -0.324 37.851 38.000 0.291 0.000 1.057 137 I HN 0.245 nan 8.210 nan 0.000 0.413 138 M N 0.007 119.702 119.600 0.159 0.000 2.349 138 M HA 0.058 4.538 4.480 -0.000 0.000 0.266 138 M C 2.337 178.657 176.300 0.033 0.000 1.076 138 M CA 1.633 57.002 55.300 0.116 0.000 1.126 138 M CB -0.522 32.100 32.600 0.038 0.000 1.392 138 M HN 0.063 nan 8.290 nan 0.000 0.440 139 A N 1.052 123.852 122.820 -0.034 0.000 1.845 139 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 139 A C 1.728 179.241 177.584 -0.118 0.000 1.195 139 A CA 1.682 53.643 52.037 -0.127 0.000 0.616 139 A CB -1.487 17.399 19.000 -0.190 0.000 0.832 139 A HN 0.805 nan 8.150 nan 0.000 0.443 140 W N -1.111 120.189 121.300 0.000 0.000 2.363 140 W HA -0.124 4.535 4.660 -0.000 0.000 0.296 140 W C 2.325 178.791 176.519 -0.088 0.000 1.212 140 W CA 1.528 58.866 57.345 -0.011 0.000 1.260 140 W CB -0.474 28.996 29.460 0.016 0.000 1.131 140 W HN 0.702 nan 8.180 nan 0.000 0.530 141 H N -1.849 117.199 119.070 -0.037 0.000 2.276 141 H HA -0.208 4.348 4.556 -0.000 0.000 0.301 141 H C 1.863 176.885 175.328 -0.510 0.000 1.073 141 H CA 2.447 58.265 56.048 -0.384 0.000 1.311 141 H CB -0.727 28.509 29.762 -0.877 0.000 1.379 141 H HN 0.164 nan 8.280 nan 0.000 0.494 142 Y N -1.328 118.793 120.300 -0.299 0.000 2.373 142 Y HA -0.017 4.533 4.550 -0.000 0.000 0.293 142 Y C 1.114 176.847 175.900 -0.279 0.000 1.129 142 Y CA 0.846 58.696 58.100 -0.417 0.000 1.226 142 Y CB 0.269 38.319 38.460 -0.682 0.000 1.000 142 Y HN 0.207 nan 8.280 nan 0.000 0.549 143 F N -2.154 117.797 119.950 0.002 0.000 2.698 143 F HA 0.353 4.880 4.527 -0.000 0.000 0.304 143 F C 1.839 177.503 175.800 -0.227 0.000 1.108 143 F CA -0.228 57.694 58.000 -0.130 0.000 1.263 143 F CB 0.156 39.081 39.000 -0.125 0.000 1.013 143 F HN -0.065 nan 8.300 nan 0.000 0.532 144 A N 0.922 123.734 122.820 -0.013 0.000 1.917 144 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 144 A C 1.979 179.534 177.584 -0.049 0.000 1.182 144 A CA 2.473 54.515 52.037 0.008 0.000 0.633 144 A CB -0.559 18.462 19.000 0.035 0.000 0.819 144 A HN 0.461 nan 8.150 nan 0.000 0.448 145 D N -1.019 119.331 120.400 -0.085 0.000 2.339 145 D HA -0.023 4.617 4.640 -0.000 0.000 0.217 145 D C 0.374 176.562 176.300 -0.185 0.000 1.050 145 D CA -0.184 53.754 54.000 -0.104 0.000 0.856 145 D CB -0.243 40.509 40.800 -0.079 0.000 0.922 145 D HN 0.199 nan 8.370 nan 0.000 0.518 146 R N 1.434 121.744 120.500 -0.316 0.000 2.389 146 R HA 0.173 4.513 4.340 -0.000 0.000 0.295 146 R C -1.523 174.412 176.300 -0.608 0.000 1.075 146 R CA -1.273 54.456 56.100 -0.618 0.000 1.005 146 R CB 0.362 29.859 30.300 -1.338 0.000 0.987 146 R HN 0.087 nan 8.270 nan 0.000 0.452 147 P HA -0.128 nan 4.420 nan 0.000 0.222 147 P C 0.787 177.941 177.300 -0.244 0.000 1.147 147 P CA 1.205 64.156 63.100 -0.248 0.000 0.790 147 P CB -0.067 31.564 31.700 -0.114 0.000 0.780 148 F N -2.202 117.614 119.950 -0.224 0.000 2.797 148 F HA 0.243 4.770 4.527 -0.000 0.000 0.302 148 F C 1.706 177.297 175.800 -0.348 0.000 1.130 148 F CA -0.597 57.199 58.000 -0.339 0.000 1.387 148 F CB -1.515 37.272 39.000 -0.354 0.000 1.107 148 F HN -0.273 nan 8.300 nan 0.000 0.577 149 L N 1.480 122.472 121.223 -0.385 0.000 1.971 149 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 149 L C 2.399 179.139 176.870 -0.216 0.000 1.072 149 L CA 1.921 56.581 54.840 -0.300 0.000 0.758 149 L CB -0.860 40.985 42.059 -0.357 0.000 0.889 149 L HN 0.144 nan 8.230 nan 0.000 0.433 150 K N -0.723 119.566 120.400 -0.185 0.000 2.032 150 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 150 K C 1.835 178.369 176.600 -0.112 0.000 1.048 150 K CA 1.736 57.951 56.287 -0.120 0.000 0.927 150 K CB -0.399 32.053 32.500 -0.081 0.000 0.712 150 K HN 0.393 nan 8.250 nan 0.000 0.441 151 D N 1.032 121.307 120.400 -0.209 0.000 2.133 151 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 151 D C 1.820 178.011 176.300 -0.180 0.000 0.997 151 D CA 0.897 54.694 54.000 -0.339 0.000 0.840 151 D CB -0.157 40.141 40.800 -0.837 0.000 0.947 151 D HN 0.126 nan 8.370 nan 0.000 0.452 152 L N -0.132 121.026 121.223 -0.109 0.000 2.072 152 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 152 L C 2.164 179.177 176.870 0.238 0.000 1.079 152 L CA 0.736 55.706 54.840 0.217 0.000 0.752 152 L CB -0.045 42.173 42.059 0.265 0.000 0.906 152 L HN 0.008 nan 8.230 nan 0.000 0.436 153 L N -0.838 120.435 121.223 0.084 0.000 2.046 153 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 153 L C 2.852 179.839 176.870 0.194 0.000 1.077 153 L CA 1.347 56.242 54.840 0.092 0.000 0.747 153 L CB -0.785 41.239 42.059 -0.058 0.000 0.896 153 L HN 0.500 nan 8.230 nan 0.000 0.432 154 C N -0.121 119.266 119.300 0.145 0.000 2.446 154 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 154 C C 2.749 177.864 174.990 0.208 0.000 1.275 154 C CA 0.624 59.734 59.018 0.152 0.000 1.727 154 C CB -0.611 27.190 27.740 0.102 0.000 2.010 154 C HN 0.497 nan 8.230 nan 0.000 0.486 155 L N 0.176 121.563 121.223 0.273 0.000 2.017 155 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 155 L C 2.132 179.174 176.870 0.288 0.000 1.073 155 L CA 2.185 57.207 54.840 0.304 0.000 0.745 155 L CB -1.362 40.951 42.059 0.422 0.000 0.894 155 L HN 0.437 nan 8.230 nan 0.000 0.432 156 F N -0.114 119.955 119.950 0.199 0.000 2.091 156 F HA -0.311 4.216 4.527 -0.000 0.000 0.299 156 F C 2.715 178.620 175.800 0.176 0.000 1.103 156 F CA 2.266 60.381 58.000 0.191 0.000 1.228 156 F CB -0.356 38.752 39.000 0.180 0.000 0.984 156 F HN 0.245 nan 8.300 nan 0.000 0.477 157 Q N 0.870 120.882 119.800 0.354 0.000 2.084 157 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 157 Q C 2.223 178.314 176.000 0.151 0.000 0.978 157 Q CA 1.816 57.766 55.803 0.245 0.000 0.844 157 Q CB -0.255 28.611 28.738 0.214 0.000 0.898 157 Q HN 0.468 nan 8.270 nan 0.000 0.426 158 K N -0.501 119.985 120.400 0.143 0.000 2.097 158 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 158 K C 2.135 178.763 176.600 0.046 0.000 1.049 158 K CA 1.223 57.583 56.287 0.121 0.000 0.933 158 K CB 0.055 32.631 32.500 0.126 0.000 0.717 158 K HN 0.060 nan 8.250 nan 0.000 0.442 159 V N 1.562 121.492 119.914 0.027 0.000 2.427 159 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 159 V C 1.979 178.050 176.094 -0.037 0.000 1.051 159 V CA 1.975 64.269 62.300 -0.010 0.000 1.048 159 V CB -0.378 31.467 31.823 0.036 0.000 0.666 159 V HN 0.359 nan 8.190 nan 0.000 0.456 160 D N -0.782 119.599 120.400 -0.032 0.000 2.097 160 D HA -0.246 4.394 4.640 -0.000 0.000 0.197 160 D C 2.046 178.448 176.300 0.170 0.000 0.984 160 D CA 1.405 55.447 54.000 0.070 0.000 0.826 160 D CB -0.254 40.591 40.800 0.075 0.000 0.973 160 D HN 0.430 nan 8.370 nan 0.000 0.460 161 Y N 1.178 121.477 120.300 -0.002 0.000 2.128 161 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 161 Y C 2.229 178.068 175.900 -0.103 0.000 1.154 161 Y CA 1.898 59.981 58.100 -0.028 0.000 1.149 161 Y CB -1.004 37.430 38.460 -0.044 0.000 0.976 161 Y HN 0.049 nan 8.280 nan 0.000 0.505 162 A N -0.970 121.711 122.820 -0.232 0.000 1.933 162 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 162 A C 2.268 179.719 177.584 -0.222 0.000 1.175 162 A CA 2.341 54.142 52.037 -0.395 0.000 0.628 162 A CB -1.304 17.262 19.000 -0.724 0.000 0.814 162 A HN 0.515 nan 8.150 nan 0.000 0.444 163 T N 0.333 114.787 114.554 -0.167 0.000 2.746 163 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 163 T C 2.213 176.729 174.700 -0.306 0.000 1.039 163 T CA 1.586 63.520 62.100 -0.276 0.000 1.142 163 T CB -0.443 68.054 68.868 -0.617 0.000 0.866 163 T HN 0.603 nan 8.240 nan 0.000 0.444 164 A N 1.010 123.754 122.820 -0.126 0.000 1.898 164 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 164 A C 2.596 180.088 177.584 -0.154 0.000 1.181 164 A CA 1.255 53.318 52.037 0.043 0.000 0.620 164 A CB -1.012 18.117 19.000 0.216 0.000 0.819 164 A HN 0.345 nan 8.150 nan 0.000 0.442 165 V N 0.050 119.743 119.914 -0.369 0.000 2.287 165 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 165 V C 2.856 178.514 176.094 -0.727 0.000 1.053 165 V CA 2.067 63.993 62.300 -0.625 0.000 1.027 165 V CB -1.567 29.722 31.823 -0.891 0.000 0.646 165 V HN 0.606 nan 8.190 nan 0.000 0.447 166 G N -1.058 107.475 108.800 -0.446 0.000 2.440 166 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 166 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 166 G C 1.495 176.333 174.900 -0.102 0.000 1.154 166 G CA 0.684 45.674 45.100 -0.183 0.000 0.767 166 G HN 0.449 nan 8.290 nan 0.000 0.552 167 Q N -0.449 119.291 119.800 -0.101 0.000 2.170 167 Q HA -0.000 4.340 4.340 -0.000 0.000 0.203 167 Q C 2.472 178.471 176.000 -0.001 0.000 0.976 167 Q CA 0.699 56.493 55.803 -0.015 0.000 0.858 167 Q CB -0.388 28.365 28.738 0.024 0.000 0.907 167 Q HN 0.475 nan 8.270 nan 0.000 0.433 168 M N -0.673 118.882 119.600 -0.076 0.000 2.132 168 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 168 M C 1.726 178.089 176.300 0.104 0.000 1.065 168 M CA 1.477 56.762 55.300 -0.025 0.000 1.122 168 M CB -0.444 32.095 32.600 -0.101 0.000 1.365 168 M HN 0.254 nan 8.290 nan 0.000 0.411 169 Y N -0.192 120.113 120.300 0.007 0.000 2.181 169 Y HA -0.295 4.255 4.550 -0.000 0.000 0.288 169 Y C 2.555 178.478 175.900 0.038 0.000 1.146 169 Y CA 1.023 59.135 58.100 0.020 0.000 1.164 169 Y CB -0.454 38.021 38.460 0.025 0.000 0.982 169 Y HN 0.408 nan 8.280 nan 0.000 0.515 170 D N 0.128 120.649 120.400 0.203 0.000 2.097 170 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 170 D C 2.095 178.470 176.300 0.125 0.000 0.989 170 D CA 1.190 55.274 54.000 0.140 0.000 0.827 170 D CB -0.082 40.784 40.800 0.111 0.000 0.966 170 D HN 0.186 nan 8.370 nan 0.000 0.456 171 V N 0.672 120.651 119.914 0.108 0.000 3.041 171 V HA -0.089 4.031 4.120 -0.000 0.000 0.260 171 V C 1.877 178.031 176.094 0.099 0.000 1.105 171 V CA 1.987 64.343 62.300 0.093 0.000 1.125 171 V CB -0.083 31.781 31.823 0.069 0.000 0.730 171 V HN 0.452 nan 8.190 nan 0.000 0.479 172 T N -3.311 111.313 114.554 0.116 0.000 3.214 172 T HA 0.063 4.413 4.350 -0.000 0.000 0.264 172 T C 1.515 176.293 174.700 0.130 0.000 1.012 172 T CA 0.534 62.701 62.100 0.113 0.000 0.901 172 T CB 0.156 69.089 68.868 0.108 0.000 1.070 172 T HN 0.497 nan 8.240 nan 0.000 0.561 173 S N 1.737 117.525 115.700 0.147 0.000 2.522 173 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 173 S C 1.774 176.539 174.600 0.274 0.000 0.986 173 S CA -0.057 58.238 58.200 0.159 0.000 0.929 173 S CB -0.494 62.769 63.200 0.104 0.000 0.769 173 S HN 0.631 nan 8.310 nan 0.000 0.529 174 M N 0.046 119.807 119.600 0.269 0.000 2.404 174 M HA 0.460 4.940 4.480 -0.000 0.000 0.271 174 M C -0.561 175.807 176.300 0.114 0.000 1.128 174 M CA -0.696 54.786 55.300 0.303 0.000 0.982 174 M CB -1.594 31.183 32.600 0.295 0.000 1.445 174 M HN 0.132 nan 8.290 nan 0.000 0.495 175 C N 2.091 121.451 119.300 0.100 0.000 2.376 175 C HA 0.552 5.012 4.460 -0.000 0.000 0.335 175 C C 0.067 175.078 174.990 0.035 0.000 1.229 175 C CA -0.780 58.264 59.018 0.043 0.000 1.867 175 C CB 1.241 29.011 27.740 0.049 0.000 2.319 175 C HN 0.416 nan 8.230 nan 0.000 0.515 176 D N 1.759 122.159 120.400 -0.001 0.000 2.417 176 D HA 0.061 4.701 4.640 -0.000 0.000 0.250 176 D C 1.083 177.393 176.300 0.017 0.000 1.166 176 D CA 0.418 54.420 54.000 0.003 0.000 0.881 176 D CB 0.972 41.761 40.800 -0.018 0.000 1.164 176 D HN 0.549 nan 8.370 nan 0.000 0.467 177 S N 2.581 118.295 115.700 0.024 0.000 2.374 177 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 177 S C 1.697 176.307 174.600 0.017 0.000 1.037 177 S CA 1.184 59.397 58.200 0.021 0.000 1.024 177 S CB -0.175 63.034 63.200 0.014 0.000 0.861 177 S HN 0.616 nan 8.310 nan 0.000 0.456 178 N N 0.628 119.336 118.700 0.013 0.000 2.289 178 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 178 N C 1.124 176.640 175.510 0.011 0.000 1.016 178 N CA 0.903 53.960 53.050 0.011 0.000 0.872 178 N CB -0.153 38.339 38.487 0.008 0.000 0.973 178 N HN 0.229 nan 8.380 nan 0.000 0.433 179 K N 0.893 121.298 120.400 0.010 0.000 2.242 179 K HA 0.250 4.570 4.320 -0.000 0.000 0.200 179 K C 0.819 177.428 176.600 0.014 0.000 1.050 179 K CA -0.368 55.924 56.287 0.008 0.000 0.981 179 K CB -0.504 31.997 32.500 0.002 0.000 0.795 179 K HN 0.189 nan 8.250 nan 0.000 0.477 180 L N 3.175 124.410 121.223 0.019 0.000 2.806 180 L HA -0.173 4.167 4.340 -0.000 0.000 0.282 180 L C -0.428 176.457 176.870 0.024 0.000 1.166 180 L CA 0.803 55.658 54.840 0.026 0.000 0.969 180 L CB -0.063 42.016 42.059 0.033 0.000 1.304 180 L HN 0.203 nan 8.230 nan 0.000 0.474 181 D N 5.605 126.019 120.400 0.023 0.000 2.688 181 D HA 0.207 4.847 4.640 -0.000 0.000 0.210 181 D C -2.059 174.253 176.300 0.020 0.000 1.333 181 D CA -1.198 52.814 54.000 0.020 0.000 0.920 181 D CB 2.007 42.816 40.800 0.016 0.000 1.554 181 D HN 0.031 nan 8.370 nan 0.000 0.579 182 P HA -0.099 nan 4.420 nan 0.000 0.218 182 P C 0.745 178.055 177.300 0.016 0.000 1.146 182 P CA 1.130 64.242 63.100 0.020 0.000 0.813 182 P CB 0.457 32.169 31.700 0.020 0.000 0.778 183 E N -1.334 118.875 120.200 0.015 0.000 2.299 183 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 183 E C 0.023 176.629 176.600 0.011 0.000 0.998 183 E CA 0.243 56.651 56.400 0.012 0.000 0.851 183 E CB 0.302 30.009 29.700 0.011 0.000 0.795 183 E HN 0.061 nan 8.360 nan 0.000 0.492 184 V N 1.132 121.053 119.914 0.012 0.000 2.495 184 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 184 V C -0.096 176.005 176.094 0.011 0.000 1.031 184 V CA -1.145 61.161 62.300 0.010 0.000 0.871 184 V CB 1.517 33.345 31.823 0.009 0.000 0.988 184 V HN 0.058 nan 8.190 nan 0.000 0.432 185 A N 4.555 127.380 122.820 0.009 0.000 2.522 185 A HA 0.297 4.617 4.320 -0.000 0.000 0.256 185 A C 0.511 178.101 177.584 0.009 0.000 1.086 185 A CA -0.236 51.807 52.037 0.009 0.000 0.763 185 A CB -0.068 18.937 19.000 0.007 0.000 1.024 185 A HN 0.780 nan 8.150 nan 0.000 0.502 186 Q N 3.020 122.827 119.800 0.012 0.000 2.262 186 Q HA 0.245 4.585 4.340 -0.000 0.000 0.272 186 Q C -2.174 173.831 176.000 0.007 0.000 1.076 186 Q CA -1.050 54.760 55.803 0.012 0.000 0.905 186 Q CB 0.039 28.790 28.738 0.021 0.000 1.182 186 Q HN 0.549 nan 8.270 nan 0.000 0.390 187 P HA 0.202 nan 4.420 nan 0.000 0.286 187 P C 0.004 177.293 177.300 -0.018 0.000 1.269 187 P CA -0.554 62.542 63.100 -0.008 0.000 0.787 187 P CB 0.779 32.472 31.700 -0.011 0.000 0.920 188 M N 1.548 121.136 119.600 -0.019 0.000 2.216 188 M HA -0.049 4.431 4.480 -0.000 0.000 0.328 188 M C 0.682 176.909 176.300 -0.122 0.000 1.062 188 M CA 0.942 56.215 55.300 -0.044 0.000 1.012 188 M CB 0.234 32.822 32.600 -0.021 0.000 1.622 188 M HN 0.434 nan 8.290 nan 0.000 0.448 189 T N 2.048 116.463 114.554 -0.232 0.000 2.934 189 T HA 0.029 4.379 4.350 -0.000 0.000 0.306 189 T C 1.225 175.614 174.700 -0.519 0.000 1.042 189 T CA 0.622 62.478 62.100 -0.407 0.000 1.145 189 T CB 0.268 68.783 68.868 -0.589 0.000 0.982 189 T HN 0.893 nan 8.240 nan 0.000 0.544 190 T N 0.268 114.644 114.554 -0.295 0.000 3.000 190 T HA 0.068 4.418 4.350 -0.000 0.000 0.248 190 T C 1.358 176.033 174.700 -0.043 0.000 1.034 190 T CA 0.624 62.648 62.100 -0.126 0.000 1.060 190 T CB 0.037 68.893 68.868 -0.020 0.000 0.983 190 T HN 0.680 nan 8.240 nan 0.000 0.482 191 D N 0.842 121.175 120.400 -0.111 0.000 2.271 191 D HA 0.008 4.648 4.640 -0.000 0.000 0.206 191 D C 0.812 177.171 176.300 0.097 0.000 0.967 191 D CA -0.036 53.975 54.000 0.018 0.000 0.867 191 D CB -0.860 39.945 40.800 0.009 0.000 0.960 191 D HN 0.399 nan 8.370 nan 0.000 0.509 192 F N -0.657 119.227 119.950 -0.109 0.000 3.048 192 F HA -0.306 4.221 4.527 -0.000 0.000 0.287 192 F C 1.868 177.647 175.800 -0.036 0.000 0.796 192 F CA 0.255 58.106 58.000 -0.248 0.000 1.111 192 F CB -1.888 36.846 39.000 -0.443 0.000 1.320 192 F HN 0.177 nan 8.300 nan 0.000 0.430 193 A N -0.188 122.689 122.820 0.096 0.000 2.032 193 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 193 A C 1.928 179.607 177.584 0.159 0.000 1.165 193 A CA 2.035 54.135 52.037 0.105 0.000 0.645 193 A CB -0.403 18.631 19.000 0.057 0.000 0.807 193 A HN 0.654 nan 8.150 nan 0.000 0.453 194 E N -1.518 118.818 120.200 0.227 0.000 2.465 194 E HA 0.099 4.449 4.350 -0.000 0.000 0.191 194 E C -0.811 176.039 176.600 0.416 0.000 1.053 194 E CA -0.447 56.109 56.400 0.260 0.000 0.869 194 E CB 0.089 29.907 29.700 0.197 0.000 0.977 194 E HN 0.542 nan 8.360 nan 0.000 0.483 195 F N 1.934 121.969 119.950 0.142 0.000 2.573 195 F HA 0.101 4.628 4.527 -0.000 0.000 0.349 195 F C 0.828 176.664 175.800 0.061 0.000 1.213 195 F CA -0.432 57.654 58.000 0.143 0.000 1.300 195 F CB -0.252 38.861 39.000 0.188 0.000 1.661 195 F HN -0.205 nan 8.300 nan 0.000 0.616 196 T N -1.665 112.989 114.554 0.168 0.000 2.940 196 T HA 0.430 4.780 4.350 -0.000 0.000 0.288 196 T C -1.962 172.790 174.700 0.087 0.000 1.033 196 T CA -2.382 59.775 62.100 0.094 0.000 1.033 196 T CB 2.374 71.291 68.868 0.083 0.000 1.079 196 T HN -0.065 nan 8.240 nan 0.000 0.496 197 P HA -0.046 nan 4.420 nan 0.000 0.216 197 P C 1.608 179.005 177.300 0.161 0.000 1.150 197 P CA 1.539 64.701 63.100 0.104 0.000 0.837 197 P CB -0.203 31.538 31.700 0.068 0.000 0.786 198 A N -0.774 122.111 122.820 0.107 0.000 1.873 198 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 198 A C 2.208 179.847 177.584 0.091 0.000 1.186 198 A CA 1.428 53.521 52.037 0.092 0.000 0.616 198 A CB -1.531 17.505 19.000 0.060 0.000 0.823 198 A HN 0.104 nan 8.150 nan 0.000 0.442 199 I N -1.936 118.686 120.570 0.087 0.000 2.315 199 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 199 I C 2.465 178.629 176.117 0.080 0.000 1.117 199 I CA 1.539 62.873 61.300 0.056 0.000 1.404 199 I CB -0.374 37.657 38.000 0.052 0.000 1.071 199 I HN 0.559 nan 8.210 nan 0.000 0.419 200 Y N 2.099 122.405 120.300 0.010 0.000 2.224 200 Y HA -0.243 4.307 4.550 -0.000 0.000 0.289 200 Y C 2.394 178.338 175.900 0.073 0.000 1.146 200 Y CA 1.638 59.750 58.100 0.020 0.000 1.182 200 Y CB -0.160 38.309 38.460 0.016 0.000 0.983 200 Y HN -0.034 nan 8.280 nan 0.000 0.524 201 K N -0.071 120.392 120.400 0.105 0.000 2.148 201 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 201 K C 2.384 178.973 176.600 -0.018 0.000 1.050 201 K CA 1.043 57.353 56.287 0.039 0.000 0.942 201 K CB -0.152 32.429 32.500 0.136 0.000 0.724 201 K HN 0.263 nan 8.250 nan 0.000 0.446 202 R N 1.546 122.067 120.500 0.035 0.000 2.062 202 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 202 R C 2.096 178.551 176.300 0.259 0.000 1.128 202 R CA 1.096 57.278 56.100 0.138 0.000 0.960 202 R CB -0.355 29.996 30.300 0.085 0.000 0.855 202 R HN 0.110 nan 8.270 nan 0.000 0.432 203 I N 0.751 121.403 120.570 0.136 0.000 2.068 203 I HA -0.343 3.827 4.170 -0.000 0.000 0.238 203 I C 2.508 178.677 176.117 0.086 0.000 1.046 203 I CA 1.687 63.091 61.300 0.174 0.000 1.306 203 I CB -0.523 37.490 38.000 0.022 0.000 1.023 203 I HN 0.013 nan 8.210 nan 0.000 0.399 204 V N 0.836 120.664 119.914 -0.144 0.000 2.343 204 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 204 V C 2.553 178.636 176.094 -0.018 0.000 1.051 204 V CA 2.089 64.317 62.300 -0.121 0.000 1.036 204 V CB -0.734 30.911 31.823 -0.297 0.000 0.654 204 V HN 0.429 nan 8.190 nan 0.000 0.451 205 K N -0.648 119.702 120.400 -0.082 0.000 2.015 205 K HA -0.262 4.058 4.320 -0.000 0.000 0.216 205 K C 2.147 178.661 176.600 -0.145 0.000 1.052 205 K CA 2.500 58.647 56.287 -0.233 0.000 0.937 205 K CB -0.425 31.793 32.500 -0.471 0.000 0.719 205 K HN 0.539 nan 8.250 nan 0.000 0.446 206 Y N 0.696 121.162 120.300 0.277 0.000 2.184 206 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 206 Y C 2.410 178.424 175.900 0.190 0.000 1.129 206 Y CA 1.753 60.028 58.100 0.292 0.000 1.144 206 Y CB -0.120 38.381 38.460 0.069 0.000 0.995 206 Y HN 0.201 nan 8.280 nan 0.000 0.513 207 K N -1.153 119.390 120.400 0.239 0.000 2.296 207 K HA -0.011 4.309 4.320 -0.000 0.000 0.200 207 K C 1.133 177.864 176.600 0.218 0.000 1.048 207 K CA 1.811 58.183 56.287 0.141 0.000 0.966 207 K CB -0.132 32.429 32.500 0.103 0.000 0.754 207 K HN 0.114 nan 8.250 nan 0.000 0.466 208 T N 0.037 114.710 114.554 0.199 0.000 3.098 208 T HA -0.041 4.309 4.350 -0.000 0.000 0.246 208 T C 1.793 176.507 174.700 0.022 0.000 0.983 208 T CA 0.933 63.106 62.100 0.122 0.000 1.094 208 T CB 0.288 69.245 68.868 0.147 0.000 1.035 208 T HN 0.508 nan 8.240 nan 0.000 0.456 209 T N 0.289 114.892 114.554 0.081 0.000 3.023 209 T HA 0.113 4.463 4.350 -0.000 0.000 0.266 209 T C 1.624 176.286 174.700 -0.063 0.000 1.093 209 T CA 0.579 62.688 62.100 0.014 0.000 1.129 209 T CB -0.676 68.197 68.868 0.009 0.000 0.899 209 T HN 0.217 nan 8.240 nan 0.000 0.491 210 F N 1.430 121.429 119.950 0.081 0.000 2.084 210 F HA 0.044 4.571 4.527 -0.000 0.000 0.296 210 F C 2.400 178.227 175.800 0.045 0.000 1.111 210 F CA 1.395 59.445 58.000 0.082 0.000 1.224 210 F CB -0.668 38.412 39.000 0.134 0.000 0.991 210 F HN 0.320 nan 8.300 nan 0.000 0.471 211 Y N -0.902 119.486 120.300 0.148 0.000 2.337 211 Y HA 0.018 4.568 4.550 -0.000 0.000 0.293 211 Y C 2.057 177.924 175.900 -0.056 0.000 1.123 211 Y CA 1.307 59.423 58.100 0.027 0.000 1.201 211 Y CB -1.476 36.985 38.460 0.001 0.000 1.011 211 Y HN -0.127 nan 8.280 nan 0.000 0.545 212 T N -0.392 113.739 114.554 -0.704 0.000 2.896 212 T HA -0.034 4.316 4.350 -0.000 0.000 0.263 212 T C 0.823 175.004 174.700 -0.864 0.000 1.050 212 T CA 1.933 63.490 62.100 -0.904 0.000 1.140 212 T CB -0.272 67.993 68.868 -1.005 0.000 0.877 212 T HN 0.507 nan 8.240 nan 0.000 0.457 213 Y N -1.069 119.075 120.300 -0.260 0.000 2.701 213 Y HA 0.387 4.937 4.550 -0.000 0.000 0.275 213 Y C 1.684 177.487 175.900 -0.161 0.000 1.133 213 Y CA -0.481 57.498 58.100 -0.202 0.000 1.241 213 Y CB -0.135 38.202 38.460 -0.205 0.000 1.389 213 Y HN -0.017 nan 8.280 nan 0.000 0.486 214 L N 0.043 121.241 121.223 -0.042 0.000 1.994 214 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 214 L C 2.162 179.019 176.870 -0.023 0.000 1.071 214 L CA 1.556 56.352 54.840 -0.074 0.000 0.745 214 L CB -0.849 41.143 42.059 -0.112 0.000 0.892 214 L HN 0.261 nan 8.230 nan 0.000 0.431 215 L N 0.144 121.380 121.223 0.021 0.000 1.955 215 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 215 L C -0.534 176.336 176.870 0.000 0.000 1.072 215 L CA 2.207 57.071 54.840 0.039 0.000 0.755 215 L CB -1.985 40.128 42.059 0.089 0.000 0.888 215 L HN 0.174 nan 8.230 nan 0.000 0.432 216 P HA -0.194 nan 4.420 nan 0.000 0.215 216 P C 2.182 179.462 177.300 -0.034 0.000 1.157 216 P CA 1.772 64.850 63.100 -0.038 0.000 0.874 216 P CB -0.093 31.542 31.700 -0.107 0.000 0.790 217 L N -1.239 119.979 121.223 -0.008 0.000 1.994 217 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 217 L C 2.492 179.352 176.870 -0.017 0.000 1.071 217 L CA 1.367 56.254 54.840 0.079 0.000 0.745 217 L CB -1.285 40.885 42.059 0.184 0.000 0.892 217 L HN -0.173 nan 8.230 nan 0.000 0.431 218 V N -0.389 119.430 119.914 -0.158 0.000 2.490 218 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 218 V C 2.404 178.110 176.094 -0.647 0.000 1.061 218 V CA 1.924 63.956 62.300 -0.447 0.000 1.064 218 V CB -0.481 31.037 31.823 -0.509 0.000 0.670 218 V HN 0.480 nan 8.190 nan 0.000 0.461 219 M N 1.563 120.959 119.600 -0.340 0.000 2.117 219 M HA -0.020 4.460 4.480 -0.000 0.000 0.262 219 M C 1.970 178.146 176.300 -0.206 0.000 1.065 219 M CA 2.369 57.538 55.300 -0.219 0.000 1.114 219 M CB -0.906 31.686 32.600 -0.015 0.000 1.361 219 M HN 0.230 nan 8.290 nan 0.000 0.408 220 G N 0.256 108.977 108.800 -0.131 0.000 2.422 220 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 220 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 220 G C 1.500 176.326 174.900 -0.124 0.000 1.140 220 G CA 0.976 46.030 45.100 -0.076 0.000 0.775 220 G HN 0.491 nan 8.290 nan 0.000 0.545 221 L N -0.624 120.480 121.223 -0.199 0.000 2.017 221 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 221 L C 2.770 179.490 176.870 -0.250 0.000 1.073 221 L CA 1.038 55.694 54.840 -0.307 0.000 0.745 221 L CB -0.462 41.354 42.059 -0.405 0.000 0.894 221 L HN 0.238 nan 8.230 nan 0.000 0.432 222 F N -0.137 119.613 119.950 -0.334 0.000 2.069 222 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 222 F C 2.552 177.866 175.800 -0.810 0.000 1.113 222 F CA 1.202 58.920 58.000 -0.471 0.000 1.214 222 F CB -0.482 38.242 39.000 -0.459 0.000 0.978 222 F HN 0.032 nan 8.300 nan 0.000 0.474 223 V N -2.614 116.880 119.914 -0.700 0.000 2.720 223 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 223 V C 1.527 177.413 176.094 -0.346 0.000 1.082 223 V CA 2.068 63.874 62.300 -0.824 0.000 1.101 223 V CB -0.877 30.623 31.823 -0.539 0.000 0.693 223 V HN 0.250 nan 8.190 nan 0.000 0.479 224 S N -0.554 114.992 115.700 -0.258 0.000 2.593 224 S HA 0.147 4.617 4.470 -0.000 0.000 0.217 224 S C 0.802 175.295 174.600 -0.179 0.000 0.966 224 S CA 0.436 58.525 58.200 -0.184 0.000 0.914 224 S CB -0.278 62.771 63.200 -0.250 0.000 0.776 224 S HN 0.708 nan 8.310 nan 0.000 0.523 225 E N -0.254 119.850 120.200 -0.160 0.000 2.791 225 E HA -0.236 4.114 4.350 -0.000 0.000 0.271 225 E C 0.463 176.968 176.600 -0.159 0.000 1.044 225 E CA 0.730 57.081 56.400 -0.082 0.000 0.814 225 E CB -1.665 28.031 29.700 -0.007 0.000 1.400 225 E HN 0.648 nan 8.360 nan 0.000 0.423 226 A N -0.736 121.890 122.820 -0.322 0.000 2.465 226 A HA 0.551 4.871 4.320 -0.000 0.000 0.255 226 A C 1.945 179.316 177.584 -0.355 0.000 1.274 226 A CA 0.725 52.465 52.037 -0.495 0.000 0.920 226 A CB 0.311 18.532 19.000 -1.297 0.000 1.033 226 A HN 0.275 nan 8.150 nan 0.000 0.516 227 A N -0.313 122.401 122.820 -0.177 0.000 2.121 227 A HA 0.278 4.598 4.320 -0.000 0.000 0.218 227 A C 2.114 179.649 177.584 -0.082 0.000 1.154 227 A CA 1.458 53.426 52.037 -0.116 0.000 0.679 227 A CB -0.353 18.705 19.000 0.095 0.000 0.795 227 A HN 0.956 nan 8.150 nan 0.000 0.458 228 A N 0.015 122.796 122.820 -0.065 0.000 2.072 228 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 228 A C 2.122 179.683 177.584 -0.039 0.000 1.156 228 A CA 1.387 53.401 52.037 -0.038 0.000 0.701 228 A CB -0.545 18.441 19.000 -0.023 0.000 0.816 228 A HN 0.918 nan 8.150 nan 0.000 0.458 229 S N -0.210 115.458 115.700 -0.054 0.000 2.754 229 S HA 0.316 4.786 4.470 -0.000 0.000 0.223 229 S C 0.320 174.921 174.600 0.001 0.000 0.951 229 S CA 0.242 58.440 58.200 -0.003 0.000 0.954 229 S CB -1.256 61.973 63.200 0.049 0.000 0.780 229 S HN 0.935 nan 8.310 nan 0.000 0.509 230 V N -2.725 117.149 119.914 -0.066 0.000 3.001 230 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 230 V C -0.577 175.478 176.094 -0.065 0.000 1.099 230 V CA -1.132 61.111 62.300 -0.094 0.000 0.989 230 V CB 1.759 33.404 31.823 -0.296 0.000 1.040 230 V HN 0.021 nan 8.190 nan 0.000 0.434 231 E N 2.195 122.372 120.200 -0.038 0.000 2.003 231 E HA 0.225 4.574 4.350 -0.000 0.000 0.279 231 E C 0.437 177.017 176.600 -0.035 0.000 1.132 231 E CA -0.180 56.206 56.400 -0.023 0.000 0.888 231 E CB 1.331 31.028 29.700 -0.004 0.000 1.056 231 E HN 0.825 nan 8.360 nan 0.000 0.399 232 M N 3.850 123.428 119.600 -0.036 0.000 2.159 232 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 232 M C 1.122 177.416 176.300 -0.010 0.000 1.063 232 M CA 1.466 56.745 55.300 -0.036 0.000 1.110 232 M CB -0.145 32.447 32.600 -0.015 0.000 1.374 232 M HN 0.281 nan 8.290 nan 0.000 0.411 233 N N -0.052 118.652 118.700 0.006 0.000 2.205 233 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 233 N C 1.688 177.201 175.510 0.004 0.000 1.015 233 N CA 1.358 54.417 53.050 0.016 0.000 0.862 233 N CB -0.499 37.999 38.487 0.018 0.000 0.986 233 N HN 0.419 nan 8.380 nan 0.000 0.429 234 L N 0.079 121.301 121.223 -0.002 0.000 2.044 234 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 234 L C 2.164 179.034 176.870 0.000 0.000 1.075 234 L CA 0.724 55.561 54.840 -0.004 0.000 0.747 234 L CB -0.574 41.491 42.059 0.010 0.000 0.903 234 L HN -0.037 nan 8.230 nan 0.000 0.435 235 V N -0.010 119.917 119.914 0.022 0.000 2.282 235 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 235 V C 2.370 178.429 176.094 -0.059 0.000 1.057 235 V CA 1.935 64.260 62.300 0.042 0.000 1.032 235 V CB -0.652 31.167 31.823 -0.005 0.000 0.645 235 V HN 0.471 nan 8.190 nan 0.000 0.447 236 E N -0.190 119.970 120.200 -0.067 0.000 2.110 236 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 236 E C 2.503 179.010 176.600 -0.155 0.000 0.988 236 E CA 1.187 57.508 56.400 -0.131 0.000 0.804 236 E CB -0.165 29.551 29.700 0.026 0.000 0.745 236 E HN 0.545 nan 8.360 nan 0.000 0.458 237 R N 0.296 120.767 120.500 -0.048 0.000 2.066 237 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 237 R C 2.475 178.705 176.300 -0.116 0.000 1.131 237 R CA 0.767 56.848 56.100 -0.032 0.000 0.955 237 R CB -0.411 29.870 30.300 -0.031 0.000 0.851 237 R HN 0.032 nan 8.270 nan 0.000 0.432 238 V N 0.809 120.639 119.914 -0.140 0.000 2.343 238 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 238 V C 2.189 178.135 176.094 -0.247 0.000 1.051 238 V CA 2.007 64.192 62.300 -0.192 0.000 1.036 238 V CB -0.349 31.377 31.823 -0.163 0.000 0.654 238 V HN 0.452 nan 8.190 nan 0.000 0.451 239 A N -0.944 121.719 122.820 -0.262 0.000 1.883 239 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 239 A C 1.897 179.256 177.584 -0.375 0.000 1.186 239 A CA 2.364 54.212 52.037 -0.314 0.000 0.624 239 A CB -0.994 17.786 19.000 -0.366 0.000 0.822 239 A HN 0.788 nan 8.150 nan 0.000 0.444 240 H N -1.495 117.446 119.070 -0.214 0.000 2.389 240 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 240 H C 1.978 177.211 175.328 -0.159 0.000 1.081 240 H CA 1.230 57.141 56.048 -0.229 0.000 1.345 240 H CB -0.098 29.505 29.762 -0.266 0.000 1.393 240 H HN 0.409 nan 8.280 nan 0.000 0.520 241 L N 0.869 122.041 121.223 -0.086 0.000 1.976 241 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 241 L C 2.014 178.808 176.870 -0.127 0.000 1.071 241 L CA 1.530 56.301 54.840 -0.115 0.000 0.746 241 L CB -0.589 41.342 42.059 -0.212 0.000 0.890 241 L HN 0.287 nan 8.230 nan 0.000 0.432 242 I N -0.558 119.846 120.570 -0.277 0.000 2.163 242 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 242 I C 2.533 178.513 176.117 -0.228 0.000 1.085 242 I CA 1.343 62.467 61.300 -0.295 0.000 1.347 242 I CB -1.450 36.208 38.000 -0.570 0.000 1.044 242 I HN 0.446 nan 8.210 nan 0.000 0.408 243 G N 0.520 109.099 108.800 -0.367 0.000 2.469 243 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 243 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 243 G C 1.555 176.607 174.900 0.254 0.000 1.150 243 G CA 1.077 46.234 45.100 0.095 0.000 0.763 243 G HN 0.480 nan 8.290 nan 0.000 0.561 244 E N -0.753 119.556 120.200 0.182 0.000 2.058 244 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 244 E C 2.070 178.892 176.600 0.370 0.000 0.997 244 E CA 1.114 57.664 56.400 0.251 0.000 0.801 244 E CB -0.314 29.533 29.700 0.245 0.000 0.746 244 E HN 0.591 nan 8.360 nan 0.000 0.450 245 Y N -0.040 120.433 120.300 0.289 0.000 2.145 245 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 245 Y C 2.058 178.161 175.900 0.339 0.000 1.145 245 Y CA 2.031 60.353 58.100 0.370 0.000 1.148 245 Y CB -0.493 38.204 38.460 0.395 0.000 0.981 245 Y HN 0.162 nan 8.280 nan 0.000 0.507 246 F N 1.116 121.269 119.950 0.338 0.000 2.115 246 F HA -0.364 4.163 4.527 -0.000 0.000 0.300 246 F C 2.460 178.332 175.800 0.119 0.000 1.092 246 F CA 2.407 60.559 58.000 0.253 0.000 1.245 246 F CB -0.498 38.757 39.000 0.425 0.000 0.995 246 F HN 0.200 nan 8.300 nan 0.000 0.481 247 Q N 0.134 120.092 119.800 0.264 0.000 2.123 247 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 247 Q C 2.052 178.086 176.000 0.056 0.000 0.966 247 Q CA 1.814 57.702 55.803 0.143 0.000 0.845 247 Q CB -0.501 28.361 28.738 0.208 0.000 0.907 247 Q HN 0.359 nan 8.270 nan 0.000 0.439 248 V N 0.787 120.708 119.914 0.012 0.000 2.287 248 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 248 V C 2.250 178.181 176.094 -0.271 0.000 1.053 248 V CA 2.305 64.479 62.300 -0.210 0.000 1.027 248 V CB -0.693 30.759 31.823 -0.618 0.000 0.646 248 V HN 0.470 nan 8.190 nan 0.000 0.447 249 Q N -0.380 119.226 119.800 -0.323 0.000 2.061 249 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 249 Q C 2.134 177.960 176.000 -0.291 0.000 0.984 249 Q CA 2.129 57.723 55.803 -0.348 0.000 0.846 249 Q CB -0.354 28.162 28.738 -0.370 0.000 0.902 249 Q HN 0.711 nan 8.270 nan 0.000 0.421 250 D N 0.508 120.721 120.400 -0.312 0.000 2.123 250 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 250 D C 1.235 177.485 176.300 -0.085 0.000 0.992 250 D CA 1.403 55.267 54.000 -0.226 0.000 0.833 250 D CB -0.011 40.665 40.800 -0.207 0.000 0.954 250 D HN 0.137 nan 8.370 nan 0.000 0.455 251 D N -0.736 119.654 120.400 -0.018 0.000 2.144 251 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 251 D C 2.223 178.558 176.300 0.060 0.000 0.978 251 D CA 0.460 54.506 54.000 0.076 0.000 0.833 251 D CB -0.231 40.681 40.800 0.187 0.000 0.961 251 D HN 0.159 nan 8.370 nan 0.000 0.470 252 V N 0.791 120.697 119.914 -0.013 0.000 2.358 252 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 252 V C 2.389 178.511 176.094 0.047 0.000 1.047 252 V CA 1.303 63.617 62.300 0.025 0.000 1.035 252 V CB -0.344 31.351 31.823 -0.213 0.000 0.658 252 V HN 0.226 nan 8.190 nan 0.000 0.452 253 M N -0.446 119.126 119.600 -0.046 0.000 2.200 253 M HA -0.149 4.331 4.480 -0.000 0.000 0.265 253 M C 2.039 178.321 176.300 -0.031 0.000 1.066 253 M CA 1.985 57.259 55.300 -0.044 0.000 1.127 253 M CB -0.698 31.843 32.600 -0.098 0.000 1.379 253 M HN 0.326 nan 8.290 nan 0.000 0.420 254 D N -0.008 120.375 120.400 -0.029 0.000 2.157 254 D HA -0.241 4.399 4.640 -0.000 0.000 0.191 254 D C 2.028 178.285 176.300 -0.072 0.000 1.004 254 D CA 1.683 55.667 54.000 -0.025 0.000 0.854 254 D CB 0.042 40.850 40.800 0.014 0.000 0.936 254 D HN 0.414 nan 8.370 nan 0.000 0.446 255 C N -1.582 117.640 119.300 -0.131 0.000 2.538 255 C HA 0.173 4.633 4.460 -0.000 0.000 0.281 255 C C 1.963 176.661 174.990 -0.487 0.000 1.320 255 C CA 0.001 58.792 59.018 -0.378 0.000 1.714 255 C CB -1.141 26.268 27.740 -0.552 0.000 2.095 255 C HN 0.371 nan 8.230 nan 0.000 0.497 256 F N 0.443 120.403 119.950 0.016 0.000 2.678 256 F HA 0.257 4.784 4.527 -0.000 0.000 0.305 256 F C 0.774 176.554 175.800 -0.033 0.000 1.090 256 F CA 0.023 58.020 58.000 -0.005 0.000 1.272 256 F CB 0.120 39.112 39.000 -0.013 0.000 1.060 256 F HN -0.004 nan 8.300 nan 0.000 0.576 257 T N 2.864 117.463 114.554 0.074 0.000 2.758 257 T HA 0.306 4.656 4.350 -0.000 0.000 0.285 257 T C -2.505 172.198 174.700 0.005 0.000 0.981 257 T CA -1.699 60.417 62.100 0.027 0.000 0.965 257 T CB 1.356 70.217 68.868 -0.012 0.000 0.927 257 T HN -0.281 nan 8.240 nan 0.000 0.448 258 P HA 0.154 nan 4.420 nan 0.000 0.265 258 P C -2.032 175.262 177.300 -0.010 0.000 1.193 258 P CA -1.332 61.767 63.100 -0.000 0.000 0.765 258 P CB 0.190 31.892 31.700 0.003 0.000 0.823 259 P HA -0.182 nan 4.420 nan 0.000 0.219 259 P C 1.074 178.366 177.300 -0.012 0.000 1.146 259 P CA 1.381 64.473 63.100 -0.014 0.000 0.808 259 P CB 0.017 31.708 31.700 -0.014 0.000 0.779 260 E N -0.517 119.676 120.200 -0.011 0.000 2.130 260 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 260 E C 2.060 178.653 176.600 -0.012 0.000 0.998 260 E CA 1.385 57.779 56.400 -0.010 0.000 0.806 260 E CB -0.647 29.048 29.700 -0.008 0.000 0.738 260 E HN 0.315 nan 8.360 nan 0.000 0.459 261 Q N -0.156 119.635 119.800 -0.015 0.000 2.259 261 Q HA 0.115 4.455 4.340 -0.000 0.000 0.201 261 Q C 1.886 177.868 176.000 -0.030 0.000 0.938 261 Q CA 0.630 56.421 55.803 -0.021 0.000 0.872 261 Q CB -0.051 28.675 28.738 -0.021 0.000 0.971 261 Q HN 0.332 nan 8.270 nan 0.000 0.494 262 L N -0.868 120.337 121.223 -0.029 0.000 2.109 262 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 262 L C 1.193 178.044 176.870 -0.032 0.000 1.086 262 L CA 1.419 56.236 54.840 -0.038 0.000 0.760 262 L CB -0.341 41.698 42.059 -0.034 0.000 0.910 262 L HN 0.658 nan 8.230 nan 0.000 0.437 263 G N 0.375 109.163 108.800 -0.019 0.000 2.184 263 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 263 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 263 G C 0.242 175.144 174.900 0.003 0.000 0.975 263 G CA 0.816 45.910 45.100 -0.009 0.000 0.642 263 G HN 0.500 nan 8.290 nan 0.000 0.536 264 K N -0.971 119.428 120.400 -0.001 0.000 2.444 264 K HA 0.823 5.142 4.320 -0.000 0.000 0.252 264 K C -1.028 175.574 176.600 0.003 0.000 0.993 264 K CA -1.143 55.152 56.287 0.012 0.000 0.847 264 K CB 2.696 35.211 32.500 0.024 0.000 1.340 264 K HN 0.143 nan 8.250 nan 0.000 0.446 265 V N 1.175 121.095 119.914 0.010 0.000 2.435 265 V HA 0.390 4.510 4.120 -0.000 0.000 0.290 265 V C 0.405 176.500 176.094 0.001 0.000 1.030 265 V CA -0.474 61.825 62.300 -0.001 0.000 0.881 265 V CB 1.488 33.310 31.823 -0.001 0.000 0.983 265 V HN 0.917 nan 8.190 nan 0.000 0.445 266 G N 2.290 111.082 108.800 -0.015 0.000 2.483 266 G HA2 0.454 4.414 3.960 -0.000 0.000 0.248 266 G HA3 0.454 4.414 3.960 -0.000 0.000 0.248 266 G C 0.628 175.519 174.900 -0.014 0.000 1.248 266 G CA 0.513 45.604 45.100 -0.015 0.000 0.838 266 G HN 0.918 nan 8.290 nan 0.000 0.566 267 T N -2.131 112.423 114.554 0.001 0.000 3.192 267 T HA 0.137 4.487 4.350 -0.000 0.000 0.295 267 T C 0.723 175.417 174.700 -0.010 0.000 0.947 267 T CA 0.094 62.190 62.100 -0.008 0.000 0.916 267 T CB 0.451 69.327 68.868 0.013 0.000 1.169 267 T HN 0.272 nan 8.240 nan 0.000 0.540 268 D N 2.018 122.430 120.400 0.021 0.000 2.117 268 D HA 0.051 4.691 4.640 -0.000 0.000 0.197 268 D C 1.864 178.156 176.300 -0.013 0.000 0.987 268 D CA 0.906 54.946 54.000 0.065 0.000 0.829 268 D CB -0.077 40.812 40.800 0.149 0.000 0.961 268 D HN 0.446 nan 8.370 nan 0.000 0.460 269 I N 0.879 121.401 120.570 -0.080 0.000 2.142 269 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 269 I C 2.189 178.002 176.117 -0.506 0.000 1.078 269 I CA 1.202 62.295 61.300 -0.344 0.000 1.343 269 I CB -0.162 37.706 38.000 -0.221 0.000 1.046 269 I HN -0.122 nan 8.210 nan 0.000 0.405 270 E N 0.780 120.823 120.200 -0.262 0.000 2.118 270 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 270 E C 1.563 178.061 176.600 -0.172 0.000 0.992 270 E CA 1.386 57.665 56.400 -0.201 0.000 0.804 270 E CB -0.176 29.457 29.700 -0.112 0.000 0.741 270 E HN 0.410 nan 8.360 nan 0.000 0.458 271 D N -0.920 119.408 120.400 -0.120 0.000 2.347 271 D HA 0.149 4.789 4.640 -0.000 0.000 0.213 271 D C 0.218 176.514 176.300 -0.007 0.000 0.985 271 D CA 0.883 54.860 54.000 -0.038 0.000 0.879 271 D CB 0.207 41.017 40.800 0.016 0.000 0.919 271 D HN 0.152 nan 8.370 nan 0.000 0.526 272 A N 0.448 123.191 122.820 -0.129 0.000 2.846 272 A HA -0.221 4.099 4.320 -0.000 0.000 0.287 272 A C 0.245 178.128 177.584 0.499 0.000 1.469 272 A CA 0.430 52.494 52.037 0.046 0.000 0.757 272 A CB -1.739 17.385 19.000 0.207 0.000 1.033 272 A HN 0.011 nan 8.150 nan 0.000 0.516 273 K N -0.492 120.124 120.400 0.360 0.000 2.382 273 K HA 0.173 4.493 4.320 -0.000 0.000 0.275 273 K C 0.748 177.553 176.600 0.342 0.000 1.009 273 K CA -0.076 56.410 56.287 0.332 0.000 0.970 273 K CB 0.535 33.169 32.500 0.224 0.000 0.934 273 K HN 0.852 nan 8.250 nan 0.000 0.479 274 C N 4.320 123.618 119.300 -0.003 0.000 3.183 274 C HA 0.083 4.543 4.460 -0.000 0.000 0.545 274 C C 0.908 175.910 174.990 0.021 0.000 1.044 274 C CA -0.324 58.395 59.018 -0.498 0.000 1.117 274 C CB -2.493 24.915 27.740 -0.553 0.000 1.393 274 C HN 0.662 nan 8.230 nan 0.000 0.611 275 S N 2.427 118.214 115.700 0.145 0.000 2.669 275 S HA 0.292 4.762 4.470 -0.000 0.000 0.270 275 S C 0.574 175.177 174.600 0.005 0.000 1.225 275 S CA -0.615 57.738 58.200 0.255 0.000 0.991 275 S CB 0.491 63.855 63.200 0.272 0.000 0.987 275 S HN 0.867 nan 8.310 nan 0.000 0.552 276 W N 1.571 122.687 121.300 -0.307 0.000 2.355 276 W HA -0.055 4.605 4.660 -0.000 0.000 0.309 276 W C 1.691 177.994 176.519 -0.361 0.000 1.206 276 W CA 1.301 58.268 57.345 -0.631 0.000 1.284 276 W CB -0.541 28.591 29.460 -0.548 0.000 1.145 276 W HN 0.689 nan 8.180 nan 0.000 0.502 277 L N 0.659 121.849 121.223 -0.055 0.000 1.976 277 L HA -0.361 3.979 4.340 -0.000 0.000 0.223 277 L C 2.699 179.250 176.870 -0.531 0.000 1.081 277 L CA 2.082 56.669 54.840 -0.422 0.000 0.784 277 L CB -1.833 39.980 42.059 -0.410 0.000 0.896 277 L HN 0.154 nan 8.230 nan 0.000 0.438 278 A N -0.581 122.151 122.820 -0.147 0.000 1.908 278 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 278 A C 2.302 179.813 177.584 -0.122 0.000 1.181 278 A CA 2.142 54.190 52.037 0.019 0.000 0.627 278 A CB -0.877 18.345 19.000 0.370 0.000 0.818 278 A HN 0.250 nan 8.150 nan 0.000 0.445 279 V N -0.527 119.259 119.914 -0.213 0.000 2.379 279 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 279 V C 2.726 178.577 176.094 -0.404 0.000 1.044 279 V CA 2.360 64.511 62.300 -0.247 0.000 1.036 279 V CB -1.189 30.439 31.823 -0.326 0.000 0.664 279 V HN 0.606 nan 8.190 nan 0.000 0.453 280 T N 0.245 114.377 114.554 -0.704 0.000 2.788 280 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 280 T C 1.661 176.089 174.700 -0.452 0.000 1.044 280 T CA 1.992 63.642 62.100 -0.748 0.000 1.139 280 T CB -0.394 67.645 68.868 -1.381 0.000 0.867 280 T HN 0.471 nan 8.240 nan 0.000 0.454 281 F N 1.740 121.368 119.950 -0.537 0.000 2.075 281 F HA 0.021 4.548 4.527 -0.000 0.000 0.297 281 F C 1.868 177.436 175.800 -0.387 0.000 1.113 281 F CA 1.150 58.913 58.000 -0.395 0.000 1.218 281 F CB -0.443 38.352 39.000 -0.342 0.000 0.984 281 F HN 0.009 nan 8.300 nan 0.000 0.472 282 L N 0.073 121.087 121.223 -0.349 0.000 2.353 282 L HA -0.128 4.212 4.340 -0.000 0.000 0.220 282 L C 2.480 179.144 176.870 -0.342 0.000 1.133 282 L CA 1.007 55.597 54.840 -0.417 0.000 0.798 282 L CB -1.257 40.619 42.059 -0.304 0.000 0.922 282 L HN 0.390 nan 8.230 nan 0.000 0.445 283 G N 0.140 108.752 108.800 -0.313 0.000 2.813 283 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.209 283 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.209 283 G C 1.417 176.170 174.900 -0.246 0.000 1.150 283 G CA 0.567 45.521 45.100 -0.243 0.000 0.785 283 G HN 0.544 nan 8.290 nan 0.000 0.535 284 K N -1.398 118.803 120.400 -0.332 0.000 2.562 284 K HA 0.554 4.874 4.320 -0.000 0.000 0.218 284 K C 0.795 177.189 176.600 -0.344 0.000 1.374 284 K CA 0.075 56.192 56.287 -0.284 0.000 0.996 284 K CB 0.437 32.796 32.500 -0.235 0.000 1.127 284 K HN 0.078 nan 8.250 nan 0.000 0.603 285 A N 2.433 124.926 122.820 -0.544 0.000 2.386 285 A HA 0.278 4.598 4.320 -0.000 0.000 0.248 285 A C -0.196 177.193 177.584 -0.325 0.000 1.082 285 A CA -0.348 51.330 52.037 -0.598 0.000 0.789 285 A CB -0.005 18.355 19.000 -1.067 0.000 1.025 285 A HN 0.624 nan 8.150 nan 0.000 0.490 286 N N 0.431 118.999 118.700 -0.219 0.000 2.413 286 N HA 0.454 5.194 4.740 -0.000 0.000 0.266 286 N C 0.921 176.370 175.510 -0.102 0.000 1.238 286 N CA 0.075 53.047 53.050 -0.130 0.000 0.972 286 N CB 0.489 38.927 38.487 -0.082 0.000 1.210 286 N HN 0.578 nan 8.380 nan 0.000 0.547 287 A N -0.144 122.638 122.820 -0.063 0.000 1.917 287 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 287 A C 2.100 179.678 177.584 -0.011 0.000 1.182 287 A CA 2.434 54.449 52.037 -0.036 0.000 0.633 287 A CB -1.573 17.414 19.000 -0.022 0.000 0.819 287 A HN 0.882 nan 8.150 nan 0.000 0.448 288 A N -1.330 121.488 122.820 -0.002 0.000 1.975 288 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 288 A C 2.058 179.675 177.584 0.055 0.000 1.170 288 A CA 1.229 53.281 52.037 0.024 0.000 0.656 288 A CB -0.377 18.635 19.000 0.020 0.000 0.821 288 A HN 0.636 nan 8.150 nan 0.000 0.449 289 Q N -0.369 119.460 119.800 0.048 0.000 2.084 289 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 289 Q C 2.087 178.216 176.000 0.214 0.000 0.978 289 Q CA 1.621 57.507 55.803 0.138 0.000 0.844 289 Q CB -0.341 28.432 28.738 0.059 0.000 0.898 289 Q HN 0.468 nan 8.270 nan 0.000 0.426 290 V N 1.019 120.972 119.914 0.064 0.000 2.287 290 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 290 V C 2.281 178.469 176.094 0.156 0.000 1.053 290 V CA 1.945 64.293 62.300 0.080 0.000 1.027 290 V CB -1.009 30.790 31.823 -0.040 0.000 0.646 290 V HN 0.432 nan 8.190 nan 0.000 0.447 291 A N -0.895 121.989 122.820 0.106 0.000 1.908 291 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 291 A C 2.291 179.939 177.584 0.106 0.000 1.181 291 A CA 2.098 54.194 52.037 0.097 0.000 0.627 291 A CB -0.516 18.522 19.000 0.063 0.000 0.818 291 A HN 0.618 nan 8.150 nan 0.000 0.445 292 E N -1.431 118.840 120.200 0.118 0.000 2.072 292 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 292 E C 1.762 178.414 176.600 0.088 0.000 0.985 292 E CA 1.041 57.496 56.400 0.092 0.000 0.801 292 E CB -0.217 29.536 29.700 0.089 0.000 0.750 292 E HN 0.641 nan 8.360 nan 0.000 0.452 293 F N 1.991 121.934 119.950 -0.012 0.000 2.065 293 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 293 F C 2.068 177.777 175.800 -0.152 0.000 1.112 293 F CA 1.825 59.741 58.000 -0.140 0.000 1.212 293 F CB 0.003 38.941 39.000 -0.103 0.000 0.975 293 F HN -0.135 nan 8.300 nan 0.000 0.476 294 K N 0.142 120.610 120.400 0.112 0.000 2.103 294 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 294 K C 2.126 178.761 176.600 0.058 0.000 1.048 294 K CA 1.244 57.591 56.287 0.099 0.000 0.930 294 K CB -0.558 32.069 32.500 0.211 0.000 0.716 294 K HN 0.397 nan 8.250 nan 0.000 0.444 295 A N 1.174 124.009 122.820 0.025 0.000 2.168 295 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 295 A C 1.477 179.041 177.584 -0.033 0.000 1.152 295 A CA 1.005 53.048 52.037 0.010 0.000 0.716 295 A CB -0.032 18.975 19.000 0.013 0.000 0.794 295 A HN 0.257 nan 8.150 nan 0.000 0.465 296 N N -2.595 116.048 118.700 -0.096 0.000 2.360 296 N HA 0.076 4.816 4.740 -0.000 0.000 0.211 296 N C -0.374 175.029 175.510 -0.179 0.000 1.147 296 N CA -0.141 52.829 53.050 -0.134 0.000 0.866 296 N CB 0.174 38.572 38.487 -0.149 0.000 1.206 296 N HN 0.421 nan 8.380 nan 0.000 0.478 297 Y N 2.006 122.019 120.300 -0.477 0.000 2.578 297 Y HA 0.234 4.784 4.550 -0.000 0.000 0.339 297 Y C 1.500 177.295 175.900 -0.175 0.000 1.231 297 Y CA 1.322 59.121 58.100 -0.501 0.000 1.461 297 Y CB 0.324 38.189 38.460 -0.991 0.000 1.323 297 Y HN 0.400 nan 8.280 nan 0.000 0.590 298 G N 3.455 111.911 108.800 -0.575 0.000 2.246 298 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.273 298 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.273 298 G C -0.633 174.167 174.900 -0.166 0.000 1.055 298 G CA 0.261 45.171 45.100 -0.316 0.000 0.851 298 G HN 0.778 nan 8.290 nan 0.000 0.500 299 D N -0.777 119.512 120.400 -0.186 0.000 2.936 299 D HA 0.294 4.934 4.640 -0.000 0.000 0.238 299 D C 1.217 177.445 176.300 -0.120 0.000 1.248 299 D CA -0.768 53.162 54.000 -0.117 0.000 0.903 299 D CB 0.888 41.632 40.800 -0.093 0.000 1.544 299 D HN 0.119 nan 8.370 nan 0.000 0.543 300 K N 1.225 121.573 120.400 -0.086 0.000 2.439 300 K HA -0.061 4.259 4.320 -0.000 0.000 0.197 300 K C 0.488 177.047 176.600 -0.068 0.000 1.041 300 K CA 0.018 56.261 56.287 -0.074 0.000 0.970 300 K CB 0.141 32.610 32.500 -0.050 0.000 0.773 300 K HN 0.327 nan 8.250 nan 0.000 0.479 301 D N 2.046 122.406 120.400 -0.066 0.000 2.479 301 D HA -0.033 4.607 4.640 -0.000 0.000 0.257 301 D C -1.797 174.461 176.300 -0.069 0.000 1.230 301 D CA -1.535 52.430 54.000 -0.059 0.000 0.912 301 D CB 1.142 41.909 40.800 -0.055 0.000 1.130 301 D HN -0.085 nan 8.370 nan 0.000 0.515 302 P HA -0.130 nan 4.420 nan 0.000 0.218 302 P C 0.848 178.109 177.300 -0.065 0.000 1.148 302 P CA 1.498 64.560 63.100 -0.063 0.000 0.822 302 P CB 0.199 31.870 31.700 -0.048 0.000 0.784 303 A N -0.412 122.373 122.820 -0.058 0.000 1.968 303 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 303 A C 2.082 179.623 177.584 -0.070 0.000 1.169 303 A CA 1.283 53.287 52.037 -0.055 0.000 0.638 303 A CB -0.742 18.233 19.000 -0.042 0.000 0.812 303 A HN 0.125 nan 8.150 nan 0.000 0.446 304 K N -0.262 120.090 120.400 -0.080 0.000 2.103 304 K HA -0.010 4.309 4.320 -0.000 0.000 0.204 304 K C 1.859 178.375 176.600 -0.139 0.000 1.052 304 K CA 1.170 57.396 56.287 -0.102 0.000 0.945 304 K CB -0.253 32.188 32.500 -0.100 0.000 0.722 304 K HN 0.317 nan 8.250 nan 0.000 0.443 305 V N 1.751 121.580 119.914 -0.141 0.000 2.287 305 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 305 V C 2.443 178.435 176.094 -0.170 0.000 1.053 305 V CA 2.099 64.296 62.300 -0.171 0.000 1.027 305 V CB -0.866 30.870 31.823 -0.146 0.000 0.646 305 V HN 0.331 nan 8.190 nan 0.000 0.447 306 A N -0.162 122.584 122.820 -0.123 0.000 1.927 306 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 306 A C 2.415 179.934 177.584 -0.107 0.000 1.185 306 A CA 2.437 54.415 52.037 -0.099 0.000 0.639 306 A CB -0.812 18.148 19.000 -0.065 0.000 0.820 306 A HN 0.356 nan 8.150 nan 0.000 0.451 307 V N -0.511 119.335 119.914 -0.114 0.000 2.307 307 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 307 V C 2.590 178.577 176.094 -0.180 0.000 1.045 307 V CA 1.927 64.161 62.300 -0.110 0.000 1.024 307 V CB -0.750 31.017 31.823 -0.092 0.000 0.651 307 V HN 0.395 nan 8.190 nan 0.000 0.449 308 V N -0.142 119.610 119.914 -0.269 0.000 2.287 308 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 308 V C 2.443 178.170 176.094 -0.611 0.000 1.053 308 V CA 2.092 64.110 62.300 -0.470 0.000 1.027 308 V CB -0.792 30.752 31.823 -0.466 0.000 0.646 308 V HN 0.530 nan 8.190 nan 0.000 0.447 309 K N -0.274 119.884 120.400 -0.402 0.000 2.057 309 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 309 K C 2.426 179.011 176.600 -0.024 0.000 1.049 309 K CA 1.368 57.501 56.287 -0.256 0.000 0.931 309 K CB -0.286 32.112 32.500 -0.170 0.000 0.714 309 K HN 0.308 nan 8.250 nan 0.000 0.440 310 R N 1.445 121.923 120.500 -0.036 0.000 2.091 310 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 310 R C 2.277 178.620 176.300 0.073 0.000 1.136 310 R CA 1.115 57.238 56.100 0.038 0.000 0.959 310 R CB -0.309 29.998 30.300 0.012 0.000 0.856 310 R HN 0.169 nan 8.270 nan 0.000 0.437 311 L N 0.007 121.229 121.223 -0.001 0.000 2.012 311 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 311 L C 2.515 179.552 176.870 0.279 0.000 1.073 311 L CA 1.378 56.268 54.840 0.083 0.000 0.748 311 L CB -0.730 41.261 42.059 -0.113 0.000 0.891 311 L HN 0.222 nan 8.230 nan 0.000 0.431 312 Y N 0.266 120.596 120.300 0.051 0.000 2.097 312 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 312 Y C 3.012 179.050 175.900 0.230 0.000 1.152 312 Y CA 1.137 59.359 58.100 0.204 0.000 1.136 312 Y CB -1.297 37.367 38.460 0.340 0.000 0.975 312 Y HN 0.186 nan 8.280 nan 0.000 0.498 313 S N -0.143 115.787 115.700 0.382 0.000 2.368 313 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 313 S C 1.855 176.534 174.600 0.130 0.000 1.030 313 S CA 1.469 59.774 58.200 0.174 0.000 0.999 313 S CB -0.337 62.955 63.200 0.154 0.000 0.844 313 S HN 0.529 nan 8.310 nan 0.000 0.459 314 E N 1.397 121.694 120.200 0.162 0.000 2.077 314 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 314 E C 1.990 178.667 176.600 0.130 0.000 0.989 314 E CA 0.970 57.447 56.400 0.129 0.000 0.800 314 E CB -0.219 29.562 29.700 0.135 0.000 0.746 314 E HN 0.518 nan 8.360 nan 0.000 0.452 315 A N 1.235 124.176 122.820 0.201 0.000 2.255 315 A HA -0.110 4.210 4.320 -0.000 0.000 0.206 315 A C 0.584 178.219 177.584 0.086 0.000 1.193 315 A CA 0.291 52.419 52.037 0.153 0.000 0.794 315 A CB -0.776 18.382 19.000 0.264 0.000 0.794 315 A HN 0.467 nan 8.150 nan 0.000 0.481 316 N N -0.803 117.944 118.700 0.078 0.000 2.696 316 N HA -0.156 4.584 4.740 -0.000 0.000 0.256 316 N C 0.368 175.910 175.510 0.053 0.000 1.031 316 N CA 0.304 53.382 53.050 0.045 0.000 0.730 316 N CB -0.884 37.623 38.487 0.033 0.000 0.894 316 N HN 0.533 nan 8.380 nan 0.000 0.544 317 L N 0.118 121.378 121.223 0.061 0.000 2.395 317 L HA -0.099 4.241 4.340 -0.000 0.000 0.218 317 L C 2.306 179.292 176.870 0.193 0.000 1.130 317 L CA 0.808 55.704 54.840 0.094 0.000 0.826 317 L CB -0.141 41.962 42.059 0.074 0.000 0.941 317 L HN 0.341 nan 8.230 nan 0.000 0.451 318 Q N -0.133 119.729 119.800 0.105 0.000 2.472 318 Q HA 0.022 4.362 4.340 -0.000 0.000 0.208 318 Q C 2.025 178.149 176.000 0.207 0.000 0.958 318 Q CA 0.905 56.800 55.803 0.154 0.000 0.932 318 Q CB 0.150 28.888 28.738 0.000 0.000 1.007 318 Q HN 0.445 nan 8.270 nan 0.000 0.508 319 A N -0.025 122.888 122.820 0.154 0.000 1.874 319 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 319 A C 1.507 179.203 177.584 0.188 0.000 1.189 319 A CA 1.538 53.659 52.037 0.140 0.000 0.615 319 A CB -0.381 18.668 19.000 0.081 0.000 0.830 319 A HN 0.417 nan 8.150 nan 0.000 0.443 320 D N -0.999 119.529 120.400 0.213 0.000 2.149 320 D HA -0.165 4.474 4.640 -0.000 0.000 0.198 320 D C 1.527 178.127 176.300 0.499 0.000 0.990 320 D CA 1.485 55.652 54.000 0.277 0.000 0.839 320 D CB -0.271 40.619 40.800 0.150 0.000 0.948 320 D HN 0.470 nan 8.370 nan 0.000 0.460 321 F N 1.421 121.643 119.950 0.452 0.000 2.102 321 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 321 F C 2.226 178.165 175.800 0.233 0.000 1.105 321 F CA 1.469 59.633 58.000 0.274 0.000 1.239 321 F CB -0.367 38.669 39.000 0.060 0.000 0.991 321 F HN -0.044 nan 8.300 nan 0.000 0.474 322 A N 0.335 123.288 122.820 0.222 0.000 1.902 322 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 322 A C 2.410 180.017 177.584 0.039 0.000 1.181 322 A CA 1.837 53.945 52.037 0.119 0.000 0.623 322 A CB -1.583 17.516 19.000 0.165 0.000 0.818 322 A HN 0.515 nan 8.150 nan 0.000 0.443 323 A N -1.273 121.597 122.820 0.083 0.000 1.877 323 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 323 A C 2.164 179.772 177.584 0.040 0.000 1.186 323 A CA 1.748 53.822 52.037 0.062 0.000 0.620 323 A CB -0.915 18.141 19.000 0.093 0.000 0.822 323 A HN 0.786 nan 8.150 nan 0.000 0.443 324 Y N 0.627 120.911 120.300 -0.027 0.000 2.097 324 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 324 Y C 2.374 178.196 175.900 -0.131 0.000 1.152 324 Y CA 2.417 60.491 58.100 -0.042 0.000 1.136 324 Y CB -0.469 37.992 38.460 0.002 0.000 0.975 324 Y HN 0.525 nan 8.280 nan 0.000 0.498 325 E N 0.207 120.226 120.200 -0.301 0.000 2.058 325 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 325 E C 2.272 178.747 176.600 -0.209 0.000 0.997 325 E CA 1.327 57.589 56.400 -0.229 0.000 0.801 325 E CB -0.429 29.168 29.700 -0.172 0.000 0.746 325 E HN 0.574 nan 8.360 nan 0.000 0.450 326 A N 0.934 123.671 122.820 -0.139 0.000 1.908 326 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 326 A C 2.063 179.543 177.584 -0.173 0.000 1.181 326 A CA 1.947 53.918 52.037 -0.110 0.000 0.627 326 A CB -0.658 18.310 19.000 -0.054 0.000 0.818 326 A HN 0.391 nan 8.150 nan 0.000 0.445 327 E N -0.014 120.063 120.200 -0.205 0.000 2.047 327 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 327 E C 1.839 178.236 176.600 -0.339 0.000 0.987 327 E CA 1.649 57.910 56.400 -0.233 0.000 0.799 327 E CB -0.518 29.065 29.700 -0.196 0.000 0.752 327 E HN 0.228 nan 8.360 nan 0.000 0.449 328 V N 0.134 119.757 119.914 -0.484 0.000 2.287 328 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 328 V C 2.495 178.185 176.094 -0.674 0.000 1.053 328 V CA 1.674 63.618 62.300 -0.592 0.000 1.027 328 V CB -0.619 30.795 31.823 -0.682 0.000 0.646 328 V HN 0.200 nan 8.190 nan 0.000 0.447 329 V N -0.109 119.470 119.914 -0.558 0.000 2.278 329 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 329 V C 2.601 178.443 176.094 -0.419 0.000 1.062 329 V CA 2.476 64.480 62.300 -0.494 0.000 1.038 329 V CB -0.834 30.841 31.823 -0.245 0.000 0.646 329 V HN 0.499 nan 8.190 nan 0.000 0.447 330 R N -0.255 120.055 120.500 -0.317 0.000 2.070 330 R HA -0.185 4.154 4.340 -0.000 0.000 0.232 330 R C 2.364 178.497 176.300 -0.279 0.000 1.138 330 R CA 2.009 57.962 56.100 -0.246 0.000 0.936 330 R CB -0.365 29.823 30.300 -0.187 0.000 0.839 330 R HN 0.622 nan 8.270 nan 0.000 0.429 331 E N 0.006 120.018 120.200 -0.313 0.000 2.106 331 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 331 E C 2.059 178.446 176.600 -0.356 0.000 0.984 331 E CA 1.059 57.285 56.400 -0.289 0.000 0.806 331 E CB 0.047 29.592 29.700 -0.259 0.000 0.750 331 E HN 0.081 nan 8.360 nan 0.000 0.458 332 V N 1.711 121.307 119.914 -0.531 0.000 2.261 332 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 332 V C 2.050 177.859 176.094 -0.476 0.000 1.047 332 V CA 1.988 63.906 62.300 -0.638 0.000 1.015 332 V CB -0.447 30.652 31.823 -1.207 0.000 0.642 332 V HN 0.250 nan 8.190 nan 0.000 0.446 333 E N -0.259 119.680 120.200 -0.436 0.000 2.153 333 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 333 E C 2.400 178.874 176.600 -0.210 0.000 0.988 333 E CA 1.430 57.661 56.400 -0.281 0.000 0.811 333 E CB -0.241 29.322 29.700 -0.228 0.000 0.746 333 E HN 0.529 nan 8.360 nan 0.000 0.466 334 S N 0.650 116.223 115.700 -0.211 0.000 2.356 334 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 334 S C 1.982 176.497 174.600 -0.142 0.000 1.032 334 S CA 0.802 58.908 58.200 -0.157 0.000 1.005 334 S CB -0.116 62.993 63.200 -0.152 0.000 0.867 334 S HN 0.176 nan 8.310 nan 0.000 0.449 335 L N 0.639 121.759 121.223 -0.171 0.000 2.093 335 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 335 L C 2.317 179.113 176.870 -0.124 0.000 1.085 335 L CA 1.006 55.761 54.840 -0.142 0.000 0.755 335 L CB -0.420 41.537 42.059 -0.171 0.000 0.904 335 L HN 0.369 nan 8.230 nan 0.000 0.435 336 I N -0.686 119.788 120.570 -0.160 0.000 2.202 336 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 336 I C 2.563 178.621 176.117 -0.097 0.000 1.091 336 I CA 0.926 62.143 61.300 -0.138 0.000 1.368 336 I CB -0.221 37.680 38.000 -0.164 0.000 1.058 336 I HN 0.215 nan 8.210 nan 0.000 0.410 337 E N 0.621 120.762 120.200 -0.099 0.000 2.085 337 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 337 E C 2.162 178.729 176.600 -0.055 0.000 0.994 337 E CA 1.174 57.530 56.400 -0.073 0.000 0.801 337 E CB -0.343 29.311 29.700 -0.076 0.000 0.743 337 E HN 0.525 nan 8.360 nan 0.000 0.453 338 Q N 0.068 119.834 119.800 -0.056 0.000 2.119 338 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 338 Q C 2.546 178.537 176.000 -0.016 0.000 0.972 338 Q CA 0.633 56.414 55.803 -0.037 0.000 0.847 338 Q CB -0.222 28.491 28.738 -0.042 0.000 0.903 338 Q HN 0.336 nan 8.270 nan 0.000 0.433 339 L N 0.628 121.846 121.223 -0.009 0.000 2.141 339 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 339 L C 2.302 179.195 176.870 0.037 0.000 1.094 339 L CA 1.028 55.893 54.840 0.041 0.000 0.763 339 L CB -0.265 41.843 42.059 0.082 0.000 0.908 339 L HN 0.127 nan 8.230 nan 0.000 0.437 340 K N -0.480 119.920 120.400 -0.001 0.000 2.286 340 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 340 K C 1.955 178.554 176.600 -0.001 0.000 1.045 340 K CA 1.062 57.343 56.287 -0.009 0.000 0.935 340 K CB -0.213 32.270 32.500 -0.030 0.000 0.737 340 K HN 0.171 nan 8.250 nan 0.000 0.460 341 V N 1.338 121.253 119.914 0.002 0.000 2.237 341 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 341 V C 1.955 178.056 176.094 0.011 0.000 1.046 341 V CA 1.881 64.182 62.300 0.001 0.000 1.007 341 V CB -0.268 31.553 31.823 -0.002 0.000 0.638 341 V HN 0.292 nan 8.190 nan 0.000 0.445 342 K N 0.371 120.784 120.400 0.023 0.000 2.211 342 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 342 K C 0.733 177.365 176.600 0.054 0.000 1.052 342 K CA 1.001 57.307 56.287 0.033 0.000 0.973 342 K CB 0.195 32.712 32.500 0.028 0.000 0.766 342 K HN 0.572 nan 8.250 nan 0.000 0.466 343 S N 0.076 115.818 115.700 0.070 0.000 2.204 343 S HA 0.295 4.765 4.470 -0.000 0.000 0.147 343 S C -2.590 172.041 174.600 0.053 0.000 1.711 343 S CA -1.204 57.057 58.200 0.101 0.000 1.274 343 S CB 1.217 64.539 63.200 0.203 0.000 1.257 343 S HN -0.162 nan 8.310 nan 0.000 0.404 344 P HA -0.083 nan 4.420 nan 0.000 0.218 344 P C 1.550 178.790 177.300 -0.099 0.000 1.148 344 P CA 1.184 64.257 63.100 -0.045 0.000 0.822 344 P CB 0.065 31.737 31.700 -0.047 0.000 0.784 345 T N -1.703 112.754 114.554 -0.161 0.000 2.770 345 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 345 T C 1.414 175.925 174.700 -0.315 0.000 1.039 345 T CA 0.705 62.630 62.100 -0.291 0.000 1.142 345 T CB -0.870 67.713 68.868 -0.474 0.000 0.868 345 T HN -0.035 nan 8.240 nan 0.000 0.435 346 F N 1.662 121.352 119.950 -0.434 0.000 2.161 346 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 346 F C 2.301 178.024 175.800 -0.128 0.000 1.089 346 F CA 1.260 59.126 58.000 -0.223 0.000 1.282 346 F CB -0.302 38.694 39.000 -0.006 0.000 1.010 346 F HN 0.185 nan 8.300 nan 0.000 0.485 347 A N -0.143 122.586 122.820 -0.152 0.000 1.873 347 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 347 A C 2.002 179.450 177.584 -0.227 0.000 1.186 347 A CA 1.728 53.653 52.037 -0.188 0.000 0.616 347 A CB -0.953 17.999 19.000 -0.080 0.000 0.823 347 A HN 0.442 nan 8.150 nan 0.000 0.442 348 E N 0.782 120.868 120.200 -0.191 0.000 2.065 348 E HA -0.172 4.178 4.350 -0.000 0.000 0.201 348 E C 2.186 178.658 176.600 -0.213 0.000 1.016 348 E CA 2.059 58.355 56.400 -0.174 0.000 0.818 348 E CB -0.554 29.058 29.700 -0.148 0.000 0.749 348 E HN 0.501 nan 8.360 nan 0.000 0.453 349 S N -0.658 114.871 115.700 -0.285 0.000 2.383 349 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 349 S C 2.082 176.490 174.600 -0.319 0.000 1.030 349 S CA 1.234 59.259 58.200 -0.292 0.000 1.002 349 S CB -0.371 62.643 63.200 -0.310 0.000 0.829 349 S HN 0.177 nan 8.310 nan 0.000 0.467 350 V N 1.946 121.595 119.914 -0.442 0.000 2.358 350 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 350 V C 2.663 178.664 176.094 -0.155 0.000 1.047 350 V CA 1.541 63.636 62.300 -0.341 0.000 1.035 350 V CB -1.260 30.316 31.823 -0.412 0.000 0.658 350 V HN 0.547 nan 8.190 nan 0.000 0.452 351 A N -0.109 122.626 122.820 -0.141 0.000 1.940 351 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 351 A C 2.366 179.938 177.584 -0.019 0.000 1.176 351 A CA 2.193 54.205 52.037 -0.042 0.000 0.631 351 A CB -0.591 18.372 19.000 -0.062 0.000 0.814 351 A HN 0.365 nan 8.150 nan 0.000 0.446 352 V N -0.703 119.159 119.914 -0.087 0.000 2.407 352 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 352 V C 2.535 178.558 176.094 -0.118 0.000 1.041 352 V CA 1.621 63.860 62.300 -0.102 0.000 1.040 352 V CB -0.710 31.040 31.823 -0.122 0.000 0.671 352 V HN 0.349 nan 8.190 nan 0.000 0.455 353 V N -0.149 119.698 119.914 -0.111 0.000 2.282 353 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 353 V C 2.131 178.229 176.094 0.008 0.000 1.057 353 V CA 2.681 64.933 62.300 -0.079 0.000 1.032 353 V CB -0.705 31.114 31.823 -0.007 0.000 0.645 353 V HN 0.815 nan 8.190 nan 0.000 0.447 354 W N 1.080 122.298 121.300 -0.138 0.000 2.379 354 W HA -0.196 4.464 4.660 -0.000 0.000 0.307 354 W C 2.429 178.923 176.519 -0.042 0.000 1.200 354 W CA 1.961 59.231 57.345 -0.125 0.000 1.297 354 W CB -0.174 29.162 29.460 -0.206 0.000 1.140 354 W HN 0.426 nan 8.180 nan 0.000 0.507 355 E N 0.936 120.997 120.200 -0.232 0.000 2.065 355 E HA -0.309 4.041 4.350 -0.000 0.000 0.201 355 E C 2.090 178.541 176.600 -0.248 0.000 1.016 355 E CA 2.300 58.544 56.400 -0.260 0.000 0.818 355 E CB -0.284 29.351 29.700 -0.110 0.000 0.749 355 E HN 0.266 nan 8.360 nan 0.000 0.453 356 K N -0.473 119.799 120.400 -0.214 0.000 2.097 356 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 356 K C 2.264 178.823 176.600 -0.068 0.000 1.050 356 K CA 1.726 57.892 56.287 -0.202 0.000 0.938 356 K CB -0.109 32.144 32.500 -0.412 0.000 0.718 356 K HN 0.123 nan 8.250 nan 0.000 0.442 357 T N 0.006 114.532 114.554 -0.047 0.000 2.737 357 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 357 T C 1.683 176.428 174.700 0.074 0.000 1.038 357 T CA 1.552 63.808 62.100 0.260 0.000 1.144 357 T CB -0.369 68.713 68.868 0.357 0.000 0.866 357 T HN 0.332 nan 8.240 nan 0.000 0.434 358 H N 1.587 120.325 119.070 -0.553 0.000 2.352 358 H HA 0.048 4.604 4.556 -0.000 0.000 0.299 358 H C 1.942 177.153 175.328 -0.196 0.000 1.097 358 H CA 1.578 57.234 56.048 -0.654 0.000 1.311 358 H CB -0.042 28.890 29.762 -1.383 0.000 1.377 358 H HN 0.232 nan 8.280 nan 0.000 0.504 359 K N 0.626 120.867 120.400 -0.265 0.000 2.418 359 K HA 0.002 4.322 4.320 -0.000 0.000 0.195 359 K C 0.584 177.143 176.600 -0.067 0.000 1.035 359 K CA -0.028 56.135 56.287 -0.207 0.000 1.003 359 K CB 0.230 32.643 32.500 -0.145 0.000 0.793 359 K HN 0.345 nan 8.250 nan 0.000 0.494 360 R N 1.495 122.017 120.500 0.037 0.000 2.640 360 R HA -0.018 4.322 4.340 -0.000 0.000 0.270 360 R C 0.257 176.543 176.300 -0.023 0.000 1.024 360 R CA 0.503 56.648 56.100 0.074 0.000 1.085 360 R CB 0.464 30.866 30.300 0.170 0.000 0.963 360 R HN -0.166 nan 8.270 nan 0.000 0.426 361 K N 1.770 122.149 120.400 -0.035 0.000 2.425 361 K HA 0.072 4.392 4.320 -0.000 0.000 0.201 361 K C 0.035 176.591 176.600 -0.074 0.000 1.128 361 K CA 0.505 56.757 56.287 -0.058 0.000 1.000 361 K CB 0.599 33.073 32.500 -0.043 0.000 0.961 361 K HN 0.753 nan 8.250 nan 0.000 0.555 362 K N 0.000 120.349 120.400 -0.085 0.000 2.780 362 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 362 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 362 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543