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 2wbb_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.322 176.300 0.036 0.000 2.045 9 D CA 0.000 54.017 54.000 0.028 0.000 0.868 9 D CB 0.000 40.820 40.800 0.034 0.000 0.688 10 V N 2.825 122.759 119.914 0.034 0.000 2.720 10 V HA 0.128 4.248 4.120 0.000 0.000 0.307 10 V C -0.159 175.977 176.094 0.070 0.000 1.071 10 V CA 0.732 63.057 62.300 0.042 0.000 1.199 10 V CB 0.465 32.310 31.823 0.036 0.000 0.900 10 V HN 0.508 nan 8.190 nan 0.000 0.494 11 N N 2.631 121.385 118.700 0.090 0.000 2.229 11 N HA 0.589 5.329 4.740 0.000 0.000 0.298 11 N C -0.683 174.945 175.510 0.196 0.000 1.114 11 N CA -0.066 53.075 53.050 0.152 0.000 0.776 11 N CB 2.497 41.109 38.487 0.208 0.000 1.501 11 N HN 0.878 nan 8.380 nan 0.000 0.474 12 T N -0.738 113.952 114.554 0.225 0.000 2.950 12 T HA 0.336 4.686 4.350 0.000 0.000 0.288 12 T C 1.237 176.086 174.700 0.248 0.000 1.035 12 T CA -0.638 61.601 62.100 0.231 0.000 1.028 12 T CB 1.253 70.205 68.868 0.140 0.000 1.109 12 T HN 0.187 nan 8.240 nan 0.000 0.514 13 L N 1.667 122.931 121.223 0.067 0.000 1.970 13 L HA 0.007 4.347 4.340 0.000 0.000 0.212 13 L C 2.630 179.439 176.870 -0.102 0.000 1.071 13 L CA 2.349 56.950 54.840 -0.399 0.000 0.751 13 L CB -1.729 39.910 42.059 -0.699 0.000 0.889 13 L HN 0.986 nan 8.230 nan 0.000 0.432 14 T N -0.059 114.475 114.554 -0.035 0.000 2.720 14 T HA -0.229 4.121 4.350 0.000 0.000 0.268 14 T C 2.004 176.725 174.700 0.036 0.000 1.037 14 T CA 1.722 63.816 62.100 -0.011 0.000 1.144 14 T CB -0.257 68.611 68.868 -0.001 0.000 0.864 14 T HN 0.367 nan 8.240 nan 0.000 0.444 15 R N -0.136 120.413 120.500 0.081 0.000 2.073 15 R HA -0.031 4.310 4.340 0.000 0.000 0.229 15 R C 2.289 178.659 176.300 0.116 0.000 1.120 15 R CA 1.120 57.272 56.100 0.085 0.000 0.967 15 R CB -0.550 29.807 30.300 0.095 0.000 0.862 15 R HN 0.423 nan 8.270 nan 0.000 0.436 16 F N 1.315 121.297 119.950 0.053 0.000 2.065 16 F HA -0.263 4.265 4.527 0.000 0.000 0.298 16 F C 1.954 177.778 175.800 0.040 0.000 1.112 16 F CA 1.930 59.982 58.000 0.086 0.000 1.212 16 F CB -0.373 38.757 39.000 0.216 0.000 0.975 16 F HN -0.173 nan 8.300 nan 0.000 0.476 17 V N 0.690 120.663 119.914 0.098 0.000 2.358 17 V HA -0.342 3.778 4.120 0.000 0.000 0.246 17 V C 2.430 178.466 176.094 -0.096 0.000 1.047 17 V CA 2.198 64.476 62.300 -0.038 0.000 1.035 17 V CB -0.636 31.195 31.823 0.012 0.000 0.658 17 V HN 0.435 nan 8.190 nan 0.000 0.452 18 M N -0.516 119.052 119.600 -0.054 0.000 2.080 18 M HA -0.226 4.254 4.480 0.000 0.000 0.260 18 M C 2.258 178.512 176.300 -0.076 0.000 1.068 18 M CA 2.014 57.284 55.300 -0.049 0.000 1.109 18 M CB -0.456 32.131 32.600 -0.022 0.000 1.342 18 M HN 0.376 nan 8.290 nan 0.000 0.405 19 E N -0.248 119.891 120.200 -0.102 0.000 2.077 19 E HA -0.185 4.165 4.350 0.000 0.000 0.193 19 E C 1.988 178.484 176.600 -0.172 0.000 0.989 19 E CA 0.923 57.251 56.400 -0.120 0.000 0.800 19 E CB -0.068 29.565 29.700 -0.112 0.000 0.746 19 E HN 0.403 nan 8.360 nan 0.000 0.452 20 E N 0.083 120.108 120.200 -0.291 0.000 2.153 20 E HA -0.117 4.233 4.350 0.000 0.000 0.194 20 E C 2.163 178.679 176.600 -0.139 0.000 0.988 20 E CA 1.035 57.274 56.400 -0.268 0.000 0.811 20 E CB -0.385 29.068 29.700 -0.411 0.000 0.746 20 E HN 0.359 nan 8.360 nan 0.000 0.466 21 G N 0.877 109.609 108.800 -0.113 0.000 2.394 21 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 21 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 21 G C 1.755 176.630 174.900 -0.042 0.000 1.165 21 G CA 0.329 45.394 45.100 -0.059 0.000 0.784 21 G HN 0.178 nan 8.290 nan 0.000 0.535 22 R N 0.179 120.650 120.500 -0.048 0.000 2.115 22 R HA 0.063 4.403 4.340 0.000 0.000 0.230 22 R C 2.564 178.844 176.300 -0.033 0.000 1.111 22 R CA 1.057 57.137 56.100 -0.034 0.000 0.976 22 R CB -0.085 30.195 30.300 -0.033 0.000 0.870 22 R HN 0.274 nan 8.270 nan 0.000 0.445 23 K N -0.180 120.191 120.400 -0.047 0.000 2.057 23 K HA -0.044 4.277 4.320 0.000 0.000 0.206 23 K C 1.951 178.536 176.600 -0.026 0.000 1.050 23 K CA 1.330 57.593 56.287 -0.040 0.000 0.935 23 K CB -0.008 32.458 32.500 -0.057 0.000 0.715 23 K HN 0.123 nan 8.250 nan 0.000 0.439 24 A N 0.973 123.778 122.820 -0.026 0.000 2.119 24 A HA -0.055 4.265 4.320 0.000 0.000 0.216 24 A C 0.338 177.922 177.584 -0.001 0.000 1.152 24 A CA 0.441 52.473 52.037 -0.009 0.000 0.708 24 A CB -0.251 18.747 19.000 -0.004 0.000 0.805 24 A HN 0.358 nan 8.150 nan 0.000 0.460 25 R N -1.400 119.096 120.500 -0.006 0.000 3.332 25 R HA -0.149 4.191 4.340 0.000 0.000 0.263 25 R C 0.585 176.890 176.300 0.009 0.000 1.053 25 R CA 0.190 56.290 56.100 -0.001 0.000 0.705 25 R CB -2.499 27.801 30.300 0.000 0.000 1.166 25 R HN 0.620 nan 8.270 nan 0.000 0.427 26 G N -0.337 108.472 108.800 0.014 0.000 2.528 26 G HA2 0.291 4.252 3.960 0.000 0.000 0.289 26 G HA3 0.291 4.252 3.960 0.000 0.000 0.289 26 G C 1.226 176.143 174.900 0.028 0.000 1.192 26 G CA -0.017 45.101 45.100 0.030 0.000 0.921 26 G HN 0.257 nan 8.290 nan 0.000 0.512 27 T N -3.213 111.364 114.554 0.039 0.000 3.007 27 T HA 0.228 4.579 4.350 0.000 0.000 0.270 27 T C 1.847 176.568 174.700 0.034 0.000 1.107 27 T CA 1.313 63.433 62.100 0.032 0.000 1.118 27 T CB -0.110 68.778 68.868 0.034 0.000 0.889 27 T HN 2.121 nan 8.240 nan 0.000 0.506 28 G N 0.613 109.441 108.800 0.046 0.000 2.218 28 G HA2 -0.250 3.711 3.960 0.000 0.000 0.216 28 G HA3 -0.250 3.711 3.960 0.000 0.000 0.216 28 G C 0.715 175.652 174.900 0.062 0.000 0.994 28 G CA 0.377 45.499 45.100 0.037 0.000 0.637 28 G HN 0.506 nan 8.290 nan 0.000 0.505 29 E N -0.470 119.800 120.200 0.115 0.000 2.058 29 E HA -0.109 4.242 4.350 0.000 0.000 0.194 29 E C 2.497 179.194 176.600 0.162 0.000 0.997 29 E CA 1.470 57.981 56.400 0.184 0.000 0.801 29 E CB -0.105 29.757 29.700 0.270 0.000 0.746 29 E HN 0.443 nan 8.360 nan 0.000 0.450 30 L N 0.847 122.138 121.223 0.113 0.000 2.046 30 L HA -0.169 4.171 4.340 0.000 0.000 0.208 30 L C 2.247 179.043 176.870 -0.123 0.000 1.077 30 L CA 1.901 56.634 54.840 -0.178 0.000 0.747 30 L CB -0.758 41.166 42.059 -0.225 0.000 0.896 30 L HN 0.057 nan 8.230 nan 0.000 0.432 31 T N -0.790 113.732 114.554 -0.054 0.000 2.684 31 T HA -0.229 4.121 4.350 0.000 0.000 0.267 31 T C 1.822 176.493 174.700 -0.048 0.000 1.036 31 T CA 1.748 63.817 62.100 -0.053 0.000 1.148 31 T CB -0.176 68.674 68.868 -0.030 0.000 0.863 31 T HN 0.471 nan 8.240 nan 0.000 0.436 32 Q N 0.297 120.090 119.800 -0.013 0.000 2.061 32 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 32 Q C 2.430 178.415 176.000 -0.025 0.000 0.984 32 Q CA 1.238 57.044 55.803 0.004 0.000 0.846 32 Q CB -0.433 28.337 28.738 0.054 0.000 0.902 32 Q HN 0.460 nan 8.270 nan 0.000 0.421 33 L N 0.573 121.773 121.223 -0.038 0.000 1.990 33 L HA -0.245 4.095 4.340 0.000 0.000 0.213 33 L C 2.175 178.946 176.870 -0.165 0.000 1.072 33 L CA 1.355 56.141 54.840 -0.089 0.000 0.755 33 L CB -0.179 41.810 42.059 -0.118 0.000 0.889 33 L HN 0.256 nan 8.230 nan 0.000 0.432 34 L N -0.116 120.995 121.223 -0.187 0.000 2.093 34 L HA -0.224 4.116 4.340 0.000 0.000 0.208 34 L C 2.301 179.036 176.870 -0.225 0.000 1.085 34 L CA 1.547 56.239 54.840 -0.246 0.000 0.755 34 L CB -0.615 41.317 42.059 -0.213 0.000 0.904 34 L HN 0.444 nan 8.230 nan 0.000 0.435 35 N N -0.488 118.124 118.700 -0.146 0.000 2.120 35 N HA -0.177 4.563 4.740 0.000 0.000 0.188 35 N C 1.850 177.300 175.510 -0.101 0.000 1.024 35 N CA 1.666 54.652 53.050 -0.106 0.000 0.852 35 N CB 0.086 38.537 38.487 -0.059 0.000 1.003 35 N HN 0.103 nan 8.380 nan 0.000 0.424 36 S N -0.040 115.597 115.700 -0.104 0.000 2.368 36 S HA -0.067 4.403 4.470 0.000 0.000 0.224 36 S C 1.687 176.195 174.600 -0.154 0.000 1.029 36 S CA 0.668 58.808 58.200 -0.101 0.000 0.988 36 S CB -0.427 62.722 63.200 -0.084 0.000 0.838 36 S HN 0.344 nan 8.310 nan 0.000 0.462 37 L N 1.721 122.805 121.223 -0.230 0.000 2.046 37 L HA -0.069 4.272 4.340 0.000 0.000 0.208 37 L C 2.500 179.203 176.870 -0.278 0.000 1.077 37 L CA 1.516 56.160 54.840 -0.327 0.000 0.747 37 L CB -1.212 40.541 42.059 -0.510 0.000 0.896 37 L HN 0.482 nan 8.230 nan 0.000 0.432 38 C N -0.776 118.370 119.300 -0.257 0.000 2.398 38 C HA -0.238 4.222 4.460 0.000 0.000 0.276 38 C C 2.724 177.741 174.990 0.044 0.000 1.222 38 C CA 1.890 60.818 59.018 -0.149 0.000 1.746 38 C CB -1.179 26.478 27.740 -0.138 0.000 2.039 38 C HN 0.684 nan 8.230 nan 0.000 0.470 39 T N 0.712 115.261 114.554 -0.007 0.000 2.746 39 T HA -0.050 4.300 4.350 0.000 0.000 0.267 39 T C 2.130 176.826 174.700 -0.006 0.000 1.039 39 T CA 1.718 63.823 62.100 0.008 0.000 1.142 39 T CB -0.545 68.310 68.868 -0.021 0.000 0.866 39 T HN 0.730 nan 8.240 nan 0.000 0.444 40 A N 0.936 123.725 122.820 -0.051 0.000 1.902 40 A HA -0.029 4.291 4.320 0.000 0.000 0.217 40 A C 2.575 180.151 177.584 -0.013 0.000 1.181 40 A CA 1.186 53.187 52.037 -0.060 0.000 0.623 40 A CB -1.001 17.924 19.000 -0.124 0.000 0.818 40 A HN 0.344 nan 8.150 nan 0.000 0.443 41 V N 0.337 120.265 119.914 0.024 0.000 2.332 41 V HA -0.299 3.821 4.120 0.000 0.000 0.248 41 V C 2.467 178.683 176.094 0.203 0.000 1.055 41 V CA 2.398 64.794 62.300 0.161 0.000 1.038 41 V CB -0.659 31.264 31.823 0.165 0.000 0.651 41 V HN 0.556 nan 8.190 nan 0.000 0.450 42 K N 0.131 120.637 120.400 0.177 0.000 2.057 42 K HA -0.151 4.169 4.320 0.000 0.000 0.207 42 K C 2.272 178.868 176.600 -0.006 0.000 1.049 42 K CA 1.523 57.853 56.287 0.072 0.000 0.931 42 K CB -0.399 32.111 32.500 0.017 0.000 0.714 42 K HN 0.492 nan 8.250 nan 0.000 0.440 43 A N 1.404 124.215 122.820 -0.015 0.000 1.930 43 A HA -0.106 4.214 4.320 0.000 0.000 0.217 43 A C 2.096 179.630 177.584 -0.083 0.000 1.175 43 A CA 1.075 53.085 52.037 -0.045 0.000 0.627 43 A CB -0.484 18.492 19.000 -0.039 0.000 0.815 43 A HN 0.151 nan 8.150 nan 0.000 0.443 44 I N -0.965 119.547 120.570 -0.096 0.000 2.142 44 I HA -0.230 3.940 4.170 0.000 0.000 0.240 44 I C 2.808 178.679 176.117 -0.409 0.000 1.078 44 I CA 1.504 62.677 61.300 -0.212 0.000 1.343 44 I CB -0.456 37.447 38.000 -0.161 0.000 1.046 44 I HN 0.375 nan 8.210 nan 0.000 0.405 45 S N 0.044 115.491 115.700 -0.422 0.000 2.372 45 S HA -0.289 4.181 4.470 0.000 0.000 0.227 45 S C 2.285 176.771 174.600 -0.191 0.000 1.044 45 S CA 2.281 60.266 58.200 -0.358 0.000 1.050 45 S CB -0.381 62.804 63.200 -0.024 0.000 0.901 45 S HN 0.486 nan 8.310 nan 0.000 0.447 46 S N 0.350 115.975 115.700 -0.124 0.000 2.368 46 S HA 0.002 4.472 4.470 0.000 0.000 0.225 46 S C 2.056 176.607 174.600 -0.081 0.000 1.030 46 S CA 1.416 59.567 58.200 -0.082 0.000 0.999 46 S CB -0.685 62.478 63.200 -0.061 0.000 0.844 46 S HN 0.670 nan 8.310 nan 0.000 0.459 47 A N 0.633 123.393 122.820 -0.099 0.000 1.898 47 A HA 0.033 4.353 4.320 0.000 0.000 0.216 47 A C 2.328 179.863 177.584 -0.081 0.000 1.181 47 A CA 1.613 53.604 52.037 -0.076 0.000 0.620 47 A CB -0.958 17.997 19.000 -0.075 0.000 0.819 47 A HN 0.445 nan 8.150 nan 0.000 0.442 48 V N -0.213 119.614 119.914 -0.144 0.000 2.427 48 V HA -0.180 3.941 4.120 0.000 0.000 0.248 48 V C 2.433 178.488 176.094 -0.064 0.000 1.051 48 V CA 2.041 64.264 62.300 -0.128 0.000 1.048 48 V CB -0.724 30.946 31.823 -0.255 0.000 0.666 48 V HN 0.436 nan 8.190 nan 0.000 0.456 49 R N 0.164 120.627 120.500 -0.063 0.000 2.323 49 R HA 0.085 4.425 4.340 0.000 0.000 0.198 49 R C 0.821 177.112 176.300 -0.016 0.000 0.988 49 R CA 0.046 56.131 56.100 -0.026 0.000 1.041 49 R CB -0.314 29.973 30.300 -0.023 0.000 0.926 49 R HN 0.274 nan 8.270 nan 0.000 0.476 50 K N -1.668 118.722 120.400 -0.016 0.000 3.230 50 K HA -0.174 4.146 4.320 0.000 0.000 0.285 50 K C -0.416 176.191 176.600 0.013 0.000 1.196 50 K CA 0.907 57.197 56.287 0.005 0.000 0.838 50 K CB -2.557 29.950 32.500 0.012 0.000 1.262 50 K HN 0.349 nan 8.250 nan 0.000 0.492 51 A N 0.260 123.081 122.820 0.001 0.000 2.567 51 A HA 0.396 4.716 4.320 0.000 0.000 0.240 51 A C 1.640 179.244 177.584 0.034 0.000 1.053 51 A CA 1.552 53.595 52.037 0.011 0.000 0.755 51 A CB -0.112 18.885 19.000 -0.006 0.000 0.978 51 A HN 1.247 nan 8.150 nan 0.000 0.507 52 G N 1.744 110.586 108.800 0.069 0.000 2.176 52 G HA2 -0.285 3.676 3.960 0.000 0.000 0.253 52 G HA3 -0.285 3.676 3.960 0.000 0.000 0.253 52 G C 0.922 175.921 174.900 0.165 0.000 0.979 52 G CA 0.443 45.621 45.100 0.130 0.000 0.641 52 G HN 1.120 nan 8.290 nan 0.000 0.530 53 I N 0.894 121.536 120.570 0.120 0.000 2.530 53 I HA -0.030 4.140 4.170 0.000 0.000 0.257 53 I C 2.799 179.038 176.117 0.205 0.000 1.179 53 I CA 1.846 63.242 61.300 0.161 0.000 1.440 53 I CB -0.193 37.876 38.000 0.115 0.000 1.087 53 I HN 0.398 nan 8.210 nan 0.000 0.440 54 A N -0.181 122.707 122.820 0.113 0.000 1.972 54 A HA -0.252 4.068 4.320 0.000 0.000 0.219 54 A C 2.062 179.652 177.584 0.010 0.000 1.169 54 A CA 1.447 53.509 52.037 0.041 0.000 0.635 54 A CB -0.867 18.097 19.000 -0.059 0.000 0.810 54 A HN 0.554 nan 8.150 nan 0.000 0.446 55 H N -0.553 118.567 119.070 0.084 0.000 2.462 55 H HA 0.061 4.619 4.556 0.002 0.000 0.292 55 H C 1.811 177.165 175.328 0.043 0.000 1.049 55 H CA 1.282 57.362 56.048 0.053 0.000 1.334 55 H CB -0.035 29.744 29.762 0.028 0.000 1.404 55 H HN 0.430 nan 8.280 nan 0.000 0.544 56 L N -0.119 121.204 121.223 0.167 0.000 2.376 56 L HA -0.142 4.198 4.340 0.000 0.000 0.219 56 L C 0.897 177.659 176.870 -0.180 0.000 1.133 56 L CA 0.801 55.645 54.840 0.007 0.000 0.816 56 L CB -0.179 41.883 42.059 0.005 0.000 0.933 56 L HN 0.203 nan 8.230 nan 0.000 0.449 57 Y N -0.207 120.095 120.300 0.003 0.000 2.625 57 Y HA 0.313 4.862 4.550 -0.002 0.000 0.285 57 Y C 1.514 177.398 175.900 -0.026 0.000 1.168 57 Y CA -0.074 58.019 58.100 -0.012 0.000 1.250 57 Y CB 0.156 38.606 38.460 -0.016 0.000 1.130 57 Y HN 0.171 nan 8.280 nan 0.000 0.526 58 G N 0.851 109.673 108.800 0.036 0.000 2.221 58 G HA2 -0.355 3.605 3.960 0.000 0.000 0.265 58 G HA3 -0.355 3.605 3.960 0.000 0.000 0.265 58 G C 1.251 176.143 174.900 -0.015 0.000 1.041 58 G CA 0.636 45.742 45.100 0.009 0.000 0.807 58 G HN 0.611 nan 8.290 nan 0.000 0.502 59 I N -0.486 120.043 120.570 -0.067 0.000 2.315 59 I HA -0.049 4.121 4.170 0.000 0.000 0.251 59 I C 2.318 178.370 176.117 -0.109 0.000 1.125 59 I CA 2.169 63.393 61.300 -0.127 0.000 1.392 59 I CB 0.011 37.861 38.000 -0.250 0.000 1.065 59 I HN 0.459 nan 8.210 nan 0.000 0.424 60 A N 0.504 123.272 122.820 -0.087 0.000 2.507 60 A HA 0.527 4.847 4.320 0.000 0.000 0.270 60 A C 0.794 178.390 177.584 0.019 0.000 1.318 60 A CA 0.371 52.407 52.037 -0.002 0.000 0.924 60 A CB -0.670 18.387 19.000 0.095 0.000 1.061 60 A HN 0.648 nan 8.150 nan 0.000 0.516 73 L N 3.273 124.505 121.223 0.015 0.000 2.043 73 L HA -0.220 4.120 4.340 0.000 0.000 0.212 73 L C 2.055 178.938 176.870 0.021 0.000 1.075 73 L CA 2.423 57.269 54.840 0.010 0.000 0.752 73 L CB -0.732 41.332 42.059 0.008 0.000 0.891 73 L HN 0.409 nan 8.230 nan 0.000 0.432 74 D N -1.336 119.084 120.400 0.033 0.000 2.178 74 D HA -0.131 4.509 4.640 0.000 0.000 0.202 74 D C 2.043 178.369 176.300 0.042 0.000 0.974 74 D CA 1.181 55.209 54.000 0.046 0.000 0.841 74 D CB -0.647 40.179 40.800 0.045 0.000 0.953 74 D HN 0.231 nan 8.370 nan 0.000 0.478 75 V N 0.705 120.637 119.914 0.029 0.000 2.323 75 V HA -0.174 3.946 4.120 0.000 0.000 0.244 75 V C 2.639 178.749 176.094 0.026 0.000 1.041 75 V CA 1.231 63.546 62.300 0.026 0.000 1.025 75 V CB -0.615 31.218 31.823 0.016 0.000 0.656 75 V HN 0.146 nan 8.190 nan 0.000 0.451 76 L N 0.142 121.374 121.223 0.016 0.000 2.046 76 L HA -0.111 4.229 4.340 0.000 0.000 0.208 76 L C 2.494 179.369 176.870 0.008 0.000 1.077 76 L CA 2.111 56.955 54.840 0.006 0.000 0.747 76 L CB -0.660 41.395 42.059 -0.007 0.000 0.896 76 L HN 0.277 nan 8.230 nan 0.000 0.432 77 S N -0.195 115.516 115.700 0.018 0.000 2.368 77 S HA -0.194 4.276 4.470 0.000 0.000 0.225 77 S C 1.802 176.438 174.600 0.060 0.000 1.030 77 S CA 1.430 59.648 58.200 0.030 0.000 0.999 77 S CB -0.642 62.592 63.200 0.056 0.000 0.844 77 S HN 0.606 nan 8.310 nan 0.000 0.459 78 N N 1.678 120.437 118.700 0.098 0.000 2.069 78 N HA -0.141 4.600 4.740 0.000 0.000 0.191 78 N C 1.154 176.730 175.510 0.111 0.000 1.031 78 N CA 1.670 54.818 53.050 0.163 0.000 0.852 78 N CB -0.321 38.243 38.487 0.128 0.000 1.018 78 N HN 0.193 nan 8.380 nan 0.000 0.423 79 D N 0.063 120.496 120.400 0.055 0.000 2.123 79 D HA -0.131 4.509 4.640 0.000 0.000 0.196 79 D C 2.047 178.345 176.300 -0.003 0.000 0.992 79 D CA 0.748 54.764 54.000 0.026 0.000 0.833 79 D CB -0.342 40.465 40.800 0.012 0.000 0.954 79 D HN 0.339 nan 8.370 nan 0.000 0.455 80 L N 0.328 121.540 121.223 -0.019 0.000 2.017 80 L HA -0.152 4.188 4.340 0.000 0.000 0.208 80 L C 2.596 179.407 176.870 -0.098 0.000 1.073 80 L CA 0.713 55.523 54.840 -0.050 0.000 0.745 80 L CB -0.376 41.654 42.059 -0.047 0.000 0.894 80 L HN -0.054 nan 8.230 nan 0.000 0.432 81 V N -0.792 119.035 119.914 -0.146 0.000 2.307 81 V HA -0.286 3.834 4.120 0.000 0.000 0.245 81 V C 2.596 178.513 176.094 -0.295 0.000 1.045 81 V CA 1.468 63.564 62.300 -0.341 0.000 1.024 81 V CB -0.419 30.996 31.823 -0.679 0.000 0.651 81 V HN 0.341 nan 8.190 nan 0.000 0.449 82 M N 0.395 119.937 119.600 -0.098 0.000 2.073 82 M HA -0.219 4.261 4.480 0.000 0.000 0.258 82 M C 2.175 178.457 176.300 -0.031 0.000 1.070 82 M CA 2.289 57.608 55.300 0.031 0.000 1.103 82 M CB -1.645 31.027 32.600 0.120 0.000 1.321 82 M HN 0.511 nan 8.290 nan 0.000 0.405 83 N N -0.191 118.484 118.700 -0.042 0.000 2.188 83 N HA -0.106 4.634 4.740 0.000 0.000 0.184 83 N C 1.535 177.000 175.510 -0.075 0.000 1.018 83 N CA 1.169 54.189 53.050 -0.051 0.000 0.858 83 N CB 0.079 38.543 38.487 -0.039 0.000 0.989 83 N HN 0.069 nan 8.380 nan 0.000 0.426 84 M N 0.122 119.666 119.600 -0.093 0.000 2.132 84 M HA -0.013 4.467 4.480 0.000 0.000 0.263 84 M C 1.898 178.131 176.300 -0.112 0.000 1.065 84 M CA 1.040 56.280 55.300 -0.100 0.000 1.122 84 M CB -1.019 31.511 32.600 -0.117 0.000 1.365 84 M HN 0.254 nan 8.290 nan 0.000 0.411 85 L N -0.615 120.530 121.223 -0.130 0.000 2.056 85 L HA -0.223 4.118 4.340 0.000 0.000 0.207 85 L C 2.426 179.243 176.870 -0.089 0.000 1.078 85 L CA 1.146 55.922 54.840 -0.107 0.000 0.749 85 L CB -0.567 41.428 42.059 -0.107 0.000 0.901 85 L HN 0.279 nan 8.230 nan 0.000 0.433 86 K N 0.135 120.480 120.400 -0.092 0.000 2.032 86 K HA -0.152 4.168 4.320 0.000 0.000 0.209 86 K C 2.097 178.540 176.600 -0.261 0.000 1.048 86 K CA 1.832 58.038 56.287 -0.134 0.000 0.927 86 K CB -0.231 32.209 32.500 -0.101 0.000 0.712 86 K HN 0.332 nan 8.250 nan 0.000 0.441 87 S N 0.339 115.905 115.700 -0.224 0.000 2.607 87 S HA -0.040 4.430 4.470 0.000 0.000 0.224 87 S C 1.706 176.168 174.600 -0.230 0.000 0.969 87 S CA 0.809 58.838 58.200 -0.286 0.000 0.927 87 S CB -0.094 63.035 63.200 -0.118 0.000 0.772 87 S HN 0.261 nan 8.310 nan 0.000 0.533 88 S N 0.658 116.268 115.700 -0.151 0.000 2.496 88 S HA 0.147 4.617 4.470 0.000 0.000 0.224 88 S C 0.678 175.396 174.600 0.197 0.000 0.996 88 S CA -0.058 58.160 58.200 0.031 0.000 0.927 88 S CB -1.178 62.023 63.200 0.002 0.000 0.774 88 S HN 0.523 nan 8.310 nan 0.000 0.524 89 F N -0.146 119.813 119.950 0.015 0.000 3.069 89 F HA -0.288 4.239 4.527 0.000 0.000 0.285 89 F C 1.364 177.188 175.800 0.041 0.000 0.827 89 F CA 0.392 58.405 58.000 0.022 0.000 1.108 89 F CB -1.803 37.205 39.000 0.014 0.000 1.252 89 F HN 0.436 nan 8.300 nan 0.000 0.483 90 A N -1.240 121.671 122.820 0.150 0.000 2.324 90 A HA 0.417 4.737 4.320 0.000 0.000 0.220 90 A C 1.045 178.747 177.584 0.197 0.000 1.209 90 A CA 0.871 53.024 52.037 0.193 0.000 0.918 90 A CB 0.183 19.298 19.000 0.190 0.000 0.959 90 A HN 0.382 nan 8.150 nan 0.000 0.507 91 T N -3.956 110.664 114.554 0.110 0.000 2.932 91 T HA 0.456 4.806 4.350 0.000 0.000 0.289 91 T C 0.599 175.335 174.700 0.059 0.000 1.039 91 T CA -0.075 62.091 62.100 0.110 0.000 1.024 91 T CB 1.434 70.358 68.868 0.093 0.000 1.090 91 T HN 0.689 nan 8.240 nan 0.000 0.496 92 C N 0.209 119.547 119.300 0.064 0.000 3.276 92 C HA 0.649 5.109 4.460 0.000 0.000 0.512 92 C C -0.082 174.934 174.990 0.043 0.000 1.376 92 C CA -0.330 58.710 59.018 0.037 0.000 2.319 92 C CB -0.575 27.177 27.740 0.020 0.000 3.330 92 C HN 0.679 nan 8.230 nan 0.000 0.596 93 V N 2.289 122.244 119.914 0.068 0.000 2.686 93 V HA 0.578 4.698 4.120 0.000 0.000 0.306 93 V C -0.967 175.189 176.094 0.104 0.000 1.065 93 V CA -0.213 62.127 62.300 0.067 0.000 0.894 93 V CB 1.759 33.611 31.823 0.048 0.000 1.004 93 V HN 0.388 nan 8.190 nan 0.000 0.424 94 L N 4.794 126.075 121.223 0.096 0.000 2.376 94 L HA 0.681 5.021 4.340 0.000 0.000 0.275 94 L C -0.838 176.042 176.870 0.017 0.000 0.987 94 L CA -0.735 54.189 54.840 0.140 0.000 0.828 94 L CB 2.138 44.332 42.059 0.224 0.000 1.249 94 L HN 0.359 nan 8.230 nan 0.000 0.409 95 V N 2.018 121.890 119.914 -0.071 0.000 2.417 95 V HA 0.495 4.615 4.120 0.000 0.000 0.291 95 V C -0.067 175.624 176.094 -0.672 0.000 1.024 95 V CA -0.196 61.962 62.300 -0.236 0.000 0.861 95 V CB 1.895 33.648 31.823 -0.117 0.000 0.985 95 V HN 0.799 nan 8.190 nan 0.000 0.436 96 S N 2.703 117.955 115.700 -0.747 0.000 2.513 96 S HA 0.330 4.801 4.470 0.000 0.000 0.299 96 S C 0.856 175.021 174.600 -0.726 0.000 1.087 96 S CA -0.534 57.019 58.200 -1.080 0.000 1.012 96 S CB 1.836 64.516 63.200 -0.867 0.000 1.044 96 S HN 0.868 nan 8.310 nan 0.000 0.485 97 E N 1.854 121.466 120.200 -0.981 0.000 2.171 97 E HA -0.182 4.168 4.350 0.000 0.000 0.197 97 E C 0.648 177.110 176.600 -0.230 0.000 0.997 97 E CA 1.319 57.369 56.400 -0.584 0.000 0.810 97 E CB 0.108 29.602 29.700 -0.344 0.000 0.738 97 E HN 0.650 nan 8.360 nan 0.000 0.467 98 E N 0.572 120.642 120.200 -0.216 0.000 2.427 98 E HA -0.011 4.340 4.350 0.000 0.000 0.196 98 E C -0.245 176.291 176.600 -0.108 0.000 1.028 98 E CA 0.479 56.810 56.400 -0.117 0.000 0.864 98 E CB 0.173 29.839 29.700 -0.056 0.000 0.813 98 E HN 0.226 nan 8.360 nan 0.000 0.514 99 D N 0.286 120.620 120.400 -0.110 0.000 2.549 99 D HA 0.061 4.701 4.640 0.000 0.000 0.251 99 D C 0.839 177.128 176.300 -0.018 0.000 1.153 99 D CA -0.346 53.618 54.000 -0.061 0.000 0.861 99 D CB 2.215 42.997 40.800 -0.030 0.000 1.207 99 D HN -0.217 nan 8.370 nan 0.000 0.543 100 K N 1.392 121.710 120.400 -0.136 0.000 2.059 100 K HA -0.157 4.163 4.320 0.000 0.000 0.212 100 K C 0.414 176.946 176.600 -0.115 0.000 1.050 100 K CA 1.603 57.736 56.287 -0.256 0.000 0.927 100 K CB 0.005 32.227 32.500 -0.465 0.000 0.714 100 K HN 0.469 nan 8.250 nan 0.000 0.447 101 H N -0.625 118.505 119.070 0.100 0.000 2.472 101 H HA 0.440 4.996 4.556 0.000 0.000 0.335 101 H C -0.503 174.848 175.328 0.038 0.000 1.136 101 H CA -0.444 55.645 56.048 0.068 0.000 1.264 101 H CB 1.300 31.082 29.762 0.034 0.000 1.486 101 H HN 0.319 nan 8.280 nan 0.000 0.517 102 A N 3.214 126.115 122.820 0.135 0.000 2.531 102 A HA 0.124 4.445 4.320 0.000 0.000 0.236 102 A C 0.309 177.932 177.584 0.065 0.000 1.062 102 A CA -0.240 51.830 52.037 0.056 0.000 0.760 102 A CB -0.235 18.784 19.000 0.031 0.000 0.995 102 A HN 0.451 nan 8.150 nan 0.000 0.501 103 I N 3.638 124.235 120.570 0.045 0.000 2.352 103 I HA 0.161 4.332 4.170 0.000 0.000 0.290 103 I C -0.075 176.066 176.117 0.039 0.000 1.036 103 I CA -0.566 60.762 61.300 0.046 0.000 1.336 103 I CB 0.655 38.687 38.000 0.054 0.000 1.407 103 I HN 0.311 nan 8.210 nan 0.000 0.497 104 I N 7.444 128.030 120.570 0.026 0.000 2.312 104 I HA 0.219 4.389 4.170 0.000 0.000 0.290 104 I C 0.369 176.493 176.117 0.011 0.000 1.008 104 I CA -0.793 60.518 61.300 0.018 0.000 1.226 104 I CB 1.033 39.038 38.000 0.008 0.000 1.371 104 I HN 0.079 nan 8.210 nan 0.000 0.468 105 V N 6.671 126.591 119.914 0.010 0.000 2.585 105 V HA -0.023 4.097 4.120 0.000 0.000 0.296 105 V C 0.956 177.043 176.094 -0.013 0.000 1.035 105 V CA -0.500 61.795 62.300 -0.008 0.000 1.084 105 V CB -0.174 31.639 31.823 -0.017 0.000 0.953 105 V HN 0.693 nan 8.190 nan 0.000 0.483 106 E N 6.363 126.550 120.200 -0.022 0.000 2.565 106 E HA -0.076 4.274 4.350 0.000 0.000 0.268 106 E C -1.580 175.016 176.600 -0.007 0.000 1.000 106 E CA -0.592 55.799 56.400 -0.016 0.000 0.964 106 E CB 0.189 29.875 29.700 -0.023 0.000 0.955 106 E HN 0.498 nan 8.360 nan 0.000 0.459 107 P HA -0.222 nan 4.420 nan 0.000 0.217 107 P C 0.874 178.199 177.300 0.043 0.000 1.150 107 P CA 1.216 64.328 63.100 0.020 0.000 0.832 107 P CB 0.113 31.824 31.700 0.018 0.000 0.787 108 E N 0.541 120.771 120.200 0.050 0.000 2.347 108 E HA -0.133 4.217 4.350 0.000 0.000 0.196 108 E C 0.997 177.697 176.600 0.167 0.000 1.008 108 E CA 1.046 57.508 56.400 0.104 0.000 0.852 108 E CB -0.536 29.223 29.700 0.098 0.000 0.783 108 E HN 0.334 nan 8.360 nan 0.000 0.505 109 K N 0.639 121.050 120.400 0.019 0.000 2.414 109 K HA 0.225 4.546 4.320 0.000 0.000 0.204 109 K C 0.260 176.805 176.600 -0.091 0.000 1.026 109 K CA -0.294 55.873 56.287 -0.199 0.000 1.108 109 K CB 0.811 33.080 32.500 -0.386 0.000 0.855 109 K HN -0.101 nan 8.250 nan 0.000 0.517 110 R N 0.766 121.288 120.500 0.036 0.000 2.340 110 R HA 0.203 4.543 4.340 0.000 0.000 0.300 110 R C 0.368 176.714 176.300 0.076 0.000 1.069 110 R CA -0.104 56.019 56.100 0.038 0.000 0.984 110 R CB 1.206 31.524 30.300 0.030 0.000 1.003 110 R HN 0.164 nan 8.270 nan 0.000 0.459 111 G N 1.063 109.899 108.800 0.060 0.000 3.119 111 G HA2 0.213 4.173 3.960 0.000 0.000 0.206 111 G HA3 0.213 4.173 3.960 0.000 0.000 0.206 111 G C -0.258 174.629 174.900 -0.020 0.000 1.313 111 G CA -0.554 44.579 45.100 0.055 0.000 1.010 111 G HN 0.485 nan 8.290 nan 0.000 0.578 112 K N -0.969 119.350 120.400 -0.136 0.000 2.358 112 K HA 0.238 4.558 4.320 0.000 0.000 0.197 112 K C -0.714 175.667 176.600 -0.365 0.000 1.025 112 K CA 0.098 56.207 56.287 -0.297 0.000 1.104 112 K CB 0.495 32.721 32.500 -0.458 0.000 0.855 112 K HN 0.346 nan 8.250 nan 0.000 0.531 113 Y N 0.645 120.977 120.300 0.052 0.000 2.387 113 Y HA 0.302 4.852 4.550 0.000 0.000 0.330 113 Y C 0.225 176.176 175.900 0.086 0.000 1.133 113 Y CA -1.321 56.820 58.100 0.069 0.000 1.152 113 Y CB 1.299 39.793 38.460 0.056 0.000 1.215 113 Y HN -0.348 nan 8.280 nan 0.000 0.466 114 V N 3.805 123.906 119.914 0.313 0.000 2.398 114 V HA 0.506 4.627 4.120 0.000 0.000 0.286 114 V C -0.617 175.663 176.094 0.310 0.000 1.026 114 V CA -0.861 61.594 62.300 0.258 0.000 0.868 114 V CB 1.337 33.292 31.823 0.220 0.000 0.982 114 V HN 0.507 nan 8.190 nan 0.000 0.443 115 V N 3.643 123.719 119.914 0.270 0.000 2.487 115 V HA 0.423 4.543 4.120 0.000 0.000 0.298 115 V C -0.332 175.968 176.094 0.343 0.000 1.028 115 V CA -0.434 62.048 62.300 0.302 0.000 0.860 115 V CB 1.796 33.783 31.823 0.274 0.000 0.991 115 V HN 0.983 nan 8.190 nan 0.000 0.427 116 C N 6.339 125.849 119.300 0.349 0.000 2.322 116 C HA 0.885 5.345 4.460 0.000 0.000 0.324 116 C C -0.319 174.901 174.990 0.383 0.000 1.284 116 C CA -0.861 58.328 59.018 0.284 0.000 1.606 116 C CB -0.274 27.666 27.740 0.333 0.000 2.251 116 C HN 0.853 nan 8.230 nan 0.000 0.502 117 F N 0.510 120.539 119.950 0.132 0.000 2.631 117 F HA 0.677 5.204 4.527 0.000 0.000 0.308 117 F C -1.144 174.626 175.800 -0.049 0.000 1.097 117 F CA -0.947 57.124 58.000 0.120 0.000 0.952 117 F CB 1.141 40.211 39.000 0.116 0.000 1.307 117 F HN 0.323 nan 8.300 nan 0.000 0.450 118 D N 3.730 124.298 120.400 0.280 0.000 2.453 118 D HA 0.394 5.034 4.640 0.000 0.000 0.238 118 D C -1.967 174.521 176.300 0.313 0.000 1.088 118 D CA -2.592 51.507 54.000 0.165 0.000 0.854 118 D CB 2.251 43.204 40.800 0.254 0.000 1.076 118 D HN 0.296 nan 8.370 nan 0.000 0.533 119 P HA -0.007 nan 4.420 nan 0.000 0.219 119 P C 0.331 177.769 177.300 0.231 0.000 1.150 119 P CA 0.243 63.533 63.100 0.317 0.000 0.814 119 P CB 0.857 32.744 31.700 0.312 0.000 0.787 120 L N 0.307 121.642 121.223 0.187 0.000 2.514 120 L HA 0.399 4.739 4.340 0.000 0.000 0.257 120 L C -1.110 175.847 176.870 0.145 0.000 1.101 120 L CA -0.899 54.049 54.840 0.179 0.000 0.911 120 L CB 0.785 42.927 42.059 0.138 0.000 1.162 120 L HN -0.312 nan 8.230 nan 0.000 0.477 121 D N 2.712 123.199 120.400 0.145 0.000 2.390 121 D HA 0.498 5.138 4.640 0.000 0.000 0.249 121 D C 1.214 177.565 176.300 0.085 0.000 1.144 121 D CA 1.504 55.566 54.000 0.104 0.000 0.880 121 D CB 0.881 41.724 40.800 0.073 0.000 1.182 121 D HN 0.809 nan 8.370 nan 0.000 0.451 122 G N 2.569 111.415 108.800 0.077 0.000 2.137 122 G HA2 -0.324 3.636 3.960 0.000 0.000 0.237 122 G HA3 -0.324 3.636 3.960 0.000 0.000 0.237 122 G C 1.120 176.064 174.900 0.072 0.000 1.002 122 G CA 0.791 45.930 45.100 0.066 0.000 0.702 122 G HN 0.725 nan 8.290 nan 0.000 0.515 123 S N -0.813 114.934 115.700 0.080 0.000 2.453 123 S HA 0.034 4.504 4.470 0.000 0.000 0.231 123 S C 2.285 176.923 174.600 0.063 0.000 1.005 123 S CA 1.829 60.073 58.200 0.074 0.000 0.949 123 S CB -0.088 63.157 63.200 0.074 0.000 0.774 123 S HN 0.950 nan 8.310 nan 0.000 0.510 124 S N 2.792 118.531 115.700 0.065 0.000 2.359 124 S HA -0.116 4.354 4.470 0.000 0.000 0.223 124 S C 0.763 175.399 174.600 0.060 0.000 1.039 124 S CA 1.637 59.875 58.200 0.063 0.000 1.042 124 S CB -0.842 62.403 63.200 0.074 0.000 0.915 124 S HN 0.838 nan 8.310 nan 0.000 0.439 125 N N 0.709 119.446 118.700 0.061 0.000 3.052 125 N HA 0.321 5.062 4.740 0.000 0.000 0.302 125 N C 0.440 175.979 175.510 0.049 0.000 1.332 125 N CA -0.044 53.038 53.050 0.053 0.000 1.129 125 N CB 0.411 38.929 38.487 0.051 0.000 1.436 125 N HN 0.355 nan 8.380 nan 0.000 0.536 126 I N -0.597 120.003 120.570 0.051 0.000 3.645 126 I HA 0.017 4.187 4.170 0.000 0.000 0.300 126 I C 0.609 176.751 176.117 0.043 0.000 1.260 126 I CA 0.528 61.858 61.300 0.049 0.000 1.365 126 I CB 0.444 38.475 38.000 0.052 0.000 1.077 126 I HN 0.091 nan 8.210 nan 0.000 0.439 127 D N 0.016 120.441 120.400 0.042 0.000 2.312 127 D HA -0.124 4.516 4.640 0.000 0.000 0.211 127 D C 1.881 178.201 176.300 0.034 0.000 0.964 127 D CA 0.986 55.009 54.000 0.039 0.000 0.877 127 D CB -0.108 40.716 40.800 0.040 0.000 0.924 127 D HN 0.540 nan 8.370 nan 0.000 0.515 128 C N -1.190 118.131 119.300 0.034 0.000 2.855 128 C HA 0.452 4.912 4.460 0.000 0.000 0.279 128 C C 1.215 176.221 174.990 0.027 0.000 1.270 128 C CA -0.645 58.390 59.018 0.028 0.000 1.702 128 C CB -1.228 26.529 27.740 0.028 0.000 1.949 128 C HN 0.323 nan 8.230 nan 0.000 0.618 129 L N -0.725 120.516 121.223 0.031 0.000 4.232 129 L HA -0.155 4.185 4.340 0.000 0.000 0.415 129 L C 0.593 177.484 176.870 0.035 0.000 1.168 129 L CA 0.044 54.903 54.840 0.032 0.000 0.966 129 L CB -2.162 39.911 42.059 0.024 0.000 2.052 129 L HN 0.459 nan 8.230 nan 0.000 0.887 130 V N 0.414 120.349 119.914 0.034 0.000 3.051 130 V HA 0.185 4.305 4.120 0.000 0.000 0.306 130 V C 1.300 177.420 176.094 0.043 0.000 1.083 130 V CA 0.360 62.678 62.300 0.030 0.000 1.104 130 V CB 1.893 33.726 31.823 0.017 0.000 1.027 130 V HN 0.354 nan 8.190 nan 0.000 0.483 131 S N 2.898 118.621 115.700 0.039 0.000 2.558 131 S HA 0.231 4.701 4.470 0.000 0.000 0.293 131 S C -0.192 174.445 174.600 0.062 0.000 1.292 131 S CA -0.042 58.190 58.200 0.055 0.000 1.063 131 S CB 0.469 63.686 63.200 0.028 0.000 0.831 131 S HN 0.850 nan 8.310 nan 0.000 0.499 132 V N 0.423 120.411 119.914 0.123 0.000 3.164 132 V HA 1.113 5.233 4.120 0.000 0.000 0.313 132 V C 0.319 176.491 176.094 0.130 0.000 1.188 132 V CA -0.504 61.883 62.300 0.145 0.000 1.058 132 V CB 1.658 33.603 31.823 0.203 0.000 1.110 132 V HN 0.961 nan 8.190 nan 0.000 0.453 133 G N -0.866 108.000 108.800 0.111 0.000 2.608 133 G HA2 0.624 4.584 3.960 0.000 0.000 0.291 133 G HA3 0.624 4.584 3.960 0.000 0.000 0.291 133 G C -1.333 173.621 174.900 0.089 0.000 1.425 133 G CA -0.373 44.665 45.100 -0.104 0.000 0.787 133 G HN 0.873 nan 8.290 nan 0.000 0.484 134 T N 0.841 115.422 114.554 0.044 0.000 2.841 134 T HA 0.585 4.935 4.350 0.000 0.000 0.285 134 T C -0.253 174.600 174.700 0.254 0.000 0.991 134 T CA -0.119 62.107 62.100 0.211 0.000 0.966 134 T CB 0.933 69.959 68.868 0.264 0.000 0.962 134 T HN 0.420 nan 8.240 nan 0.000 0.438 135 I N 4.479 125.212 120.570 0.271 0.000 2.493 135 I HA 0.690 4.860 4.170 0.000 0.000 0.298 135 I C -0.744 175.588 176.117 0.358 0.000 0.998 135 I CA -1.122 60.320 61.300 0.236 0.000 1.137 135 I CB 1.351 39.433 38.000 0.136 0.000 1.310 135 I HN 0.604 nan 8.210 nan 0.000 0.445 136 F N 2.508 122.541 119.950 0.139 0.000 2.601 136 F HA 0.933 5.460 4.527 0.000 0.000 0.309 136 F C -0.375 175.451 175.800 0.042 0.000 1.089 136 F CA -1.035 57.040 58.000 0.125 0.000 0.940 136 F CB 1.580 40.607 39.000 0.044 0.000 1.273 136 F HN 0.428 nan 8.300 nan 0.000 0.450 137 G N 2.488 111.374 108.800 0.143 0.000 2.687 137 G HA2 0.678 4.638 3.960 0.000 0.000 0.301 137 G HA3 0.678 4.638 3.960 0.000 0.000 0.301 137 G C -1.900 172.952 174.900 -0.080 0.000 1.416 137 G CA -0.909 44.127 45.100 -0.108 0.000 1.005 137 G HN 0.795 nan 8.290 nan 0.000 0.509 138 I N 1.699 122.112 120.570 -0.261 0.000 2.418 138 I HA 0.402 4.572 4.170 0.000 0.000 0.287 138 I C -0.997 174.953 176.117 -0.279 0.000 1.008 138 I CA -0.780 60.433 61.300 -0.145 0.000 1.104 138 I CB 1.734 39.667 38.000 -0.110 0.000 1.264 138 I HN 0.401 nan 8.210 nan 0.000 0.438 139 Y N 3.790 124.152 120.300 0.103 0.000 2.549 139 Y HA 0.635 5.185 4.550 0.000 0.000 0.339 139 Y C 0.139 176.201 175.900 0.270 0.000 1.053 139 Y CA -1.003 57.173 58.100 0.126 0.000 1.105 139 Y CB 1.309 39.815 38.460 0.076 0.000 1.258 139 Y HN 0.437 nan 8.280 nan 0.000 0.478 140 R N 2.019 122.749 120.500 0.383 0.000 2.349 140 R HA 0.251 4.591 4.340 0.000 0.000 0.299 140 R C -0.732 175.627 176.300 0.098 0.000 1.027 140 R CA -0.788 55.421 56.100 0.182 0.000 0.958 140 R CB 0.659 31.034 30.300 0.124 0.000 1.047 140 R HN 0.645 nan 8.270 nan 0.000 0.468 141 K N 3.713 124.115 120.400 0.003 0.000 2.416 141 K HA 0.025 4.345 4.320 0.000 0.000 0.283 141 K C -0.135 176.456 176.600 -0.015 0.000 1.037 141 K CA 0.125 56.409 56.287 -0.005 0.000 0.995 141 K CB 0.609 33.093 32.500 -0.025 0.000 0.938 141 K HN 0.556 nan 8.250 nan 0.000 0.475 142 K N 1.421 121.817 120.400 -0.007 0.000 2.348 142 K HA 0.024 4.344 4.320 0.000 0.000 0.194 142 K C 0.615 177.209 176.600 -0.010 0.000 1.052 142 K CA 0.180 56.465 56.287 -0.004 0.000 1.004 142 K CB 0.635 33.138 32.500 0.004 0.000 0.873 142 K HN 0.716 nan 8.250 nan 0.000 0.523 143 S N 0.423 116.114 115.700 -0.015 0.000 2.652 143 S HA 0.197 4.667 4.470 0.000 0.000 0.270 143 S C 0.859 175.450 174.600 -0.015 0.000 1.243 143 S CA -0.487 57.704 58.200 -0.014 0.000 0.999 143 S CB 1.417 64.608 63.200 -0.016 0.000 0.973 143 S HN 0.070 nan 8.310 nan 0.000 0.544 144 T N -0.196 114.350 114.554 -0.012 0.000 3.069 144 T HA 0.182 4.532 4.350 0.000 0.000 0.252 144 T C -0.017 174.677 174.700 -0.010 0.000 1.053 144 T CA -0.319 61.774 62.100 -0.012 0.000 0.964 144 T CB -0.330 68.533 68.868 -0.010 0.000 1.005 144 T HN 0.577 nan 8.240 nan 0.000 0.532 145 D N 2.513 122.907 120.400 -0.010 0.000 2.370 145 D HA 0.021 4.661 4.640 0.000 0.000 0.235 145 D C 0.610 176.905 176.300 -0.009 0.000 1.228 145 D CA 0.358 54.352 54.000 -0.009 0.000 0.884 145 D CB 0.554 41.348 40.800 -0.010 0.000 1.201 145 D HN 0.258 nan 8.370 nan 0.000 0.456 146 E N 1.162 121.357 120.200 -0.007 0.000 2.481 146 E HA 0.027 4.377 4.350 0.000 0.000 0.263 146 E C -2.200 174.396 176.600 -0.007 0.000 0.992 146 E CA -0.926 55.471 56.400 -0.006 0.000 0.938 146 E CB 0.360 30.056 29.700 -0.006 0.000 0.933 146 E HN 0.082 nan 8.360 nan 0.000 0.453 147 P HA 0.027 nan 4.420 nan 0.000 0.268 147 P C -1.096 176.202 177.300 -0.003 0.000 1.205 147 P CA 0.020 63.118 63.100 -0.003 0.000 0.771 147 P CB 0.957 32.659 31.700 0.002 0.000 0.858 148 S N 0.202 115.900 115.700 -0.003 0.000 2.661 148 S HA 0.209 4.679 4.470 0.000 0.000 0.268 148 S C 0.883 175.481 174.600 -0.003 0.000 1.162 148 S CA -0.802 57.396 58.200 -0.003 0.000 0.817 148 S CB 0.988 64.184 63.200 -0.007 0.000 1.141 148 S HN 0.365 nan 8.310 nan 0.000 0.477 149 E N 0.891 121.093 120.200 0.002 0.000 2.130 149 E HA -0.185 4.165 4.350 0.000 0.000 0.196 149 E C 1.444 178.031 176.600 -0.023 0.000 0.998 149 E CA 1.437 57.837 56.400 -0.000 0.000 0.806 149 E CB -0.327 29.386 29.700 0.022 0.000 0.738 149 E HN 0.568 nan 8.360 nan 0.000 0.459 150 K N 0.710 121.097 120.400 -0.022 0.000 2.218 150 K HA -0.169 4.151 4.320 0.000 0.000 0.205 150 K C 1.578 178.143 176.600 -0.058 0.000 1.046 150 K CA 1.205 57.471 56.287 -0.036 0.000 0.933 150 K CB -0.034 32.451 32.500 -0.025 0.000 0.728 150 K HN 0.129 nan 8.250 nan 0.000 0.454 151 D N 0.789 121.158 120.400 -0.052 0.000 2.219 151 D HA -0.091 4.549 4.640 0.000 0.000 0.205 151 D C 1.678 177.903 176.300 -0.124 0.000 0.970 151 D CA 0.981 54.942 54.000 -0.065 0.000 0.851 151 D CB 0.068 40.850 40.800 -0.030 0.000 0.943 151 D HN 0.244 nan 8.370 nan 0.000 0.488 152 A N 0.357 123.107 122.820 -0.118 0.000 2.206 152 A HA 0.050 4.371 4.320 0.000 0.000 0.211 152 A C 1.476 178.901 177.584 -0.265 0.000 1.158 152 A CA 0.030 51.959 52.037 -0.179 0.000 0.761 152 A CB -0.275 18.681 19.000 -0.073 0.000 0.801 152 A HN 0.158 nan 8.150 nan 0.000 0.473 153 L N 1.349 122.454 121.223 -0.196 0.000 2.583 153 L HA 0.154 4.494 4.340 0.000 0.000 0.239 153 L C -0.238 176.515 176.870 -0.195 0.000 1.347 153 L CA -0.030 54.712 54.840 -0.164 0.000 1.246 153 L CB -0.459 41.544 42.059 -0.093 0.000 1.496 153 L HN 0.446 nan 8.230 nan 0.000 0.413 154 Q N 1.689 121.288 119.800 -0.334 0.000 2.377 154 Q HA 0.493 4.833 4.340 0.000 0.000 0.271 154 Q C -2.402 173.502 176.000 -0.160 0.000 1.077 154 Q CA -2.101 53.525 55.803 -0.296 0.000 0.820 154 Q CB 2.561 30.985 28.738 -0.523 0.000 1.347 154 Q HN 0.065 nan 8.270 nan 0.000 0.444 155 P HA -0.021 nan 4.420 nan 0.000 0.272 155 P C 0.507 177.933 177.300 0.209 0.000 1.223 155 P CA 0.093 63.235 63.100 0.070 0.000 0.784 155 P CB 0.631 32.367 31.700 0.059 0.000 0.923 156 G N 2.485 111.407 108.800 0.203 0.000 2.485 156 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 156 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 156 G C 1.525 176.547 174.900 0.203 0.000 1.115 156 G CA 0.237 45.469 45.100 0.220 0.000 0.751 156 G HN 0.457 nan 8.290 nan 0.000 0.567 157 R N 0.414 121.022 120.500 0.179 0.000 2.170 157 R HA -0.076 4.264 4.340 0.000 0.000 0.242 157 R C 1.566 177.975 176.300 0.182 0.000 1.145 157 R CA 1.152 57.353 56.100 0.168 0.000 0.984 157 R CB -0.393 29.977 30.300 0.117 0.000 0.869 157 R HN 0.315 nan 8.270 nan 0.000 0.455 158 N N 0.631 119.463 118.700 0.221 0.000 2.461 158 N HA 0.032 4.772 4.740 0.000 0.000 0.188 158 N C 0.422 176.044 175.510 0.187 0.000 1.134 158 N CA 0.162 53.358 53.050 0.243 0.000 0.878 158 N CB 0.014 38.682 38.487 0.302 0.000 0.972 158 N HN 0.143 nan 8.380 nan 0.000 0.456 159 L N 0.502 121.696 121.223 -0.049 0.000 2.525 159 L HA -0.046 4.294 4.340 0.000 0.000 0.278 159 L C 1.456 178.124 176.870 -0.337 0.000 1.218 159 L CA -0.113 54.408 54.840 -0.532 0.000 0.878 159 L CB 0.859 42.358 42.059 -0.932 0.000 1.127 159 L HN -0.073 nan 8.230 nan 0.000 0.492 160 V N 2.971 122.701 119.914 -0.307 0.000 2.949 160 V HA 0.251 4.371 4.120 0.000 0.000 0.245 160 V C 0.623 176.617 176.094 -0.166 0.000 1.086 160 V CA 1.159 63.389 62.300 -0.117 0.000 1.097 160 V CB 0.499 32.322 31.823 0.001 0.000 0.762 160 V HN 0.881 nan 8.190 nan 0.000 0.470 161 A N -1.050 121.561 122.820 -0.348 0.000 2.599 161 A HA 0.895 5.215 4.320 0.000 0.000 0.294 161 A C -1.084 176.284 177.584 -0.361 0.000 1.055 161 A CA 0.171 52.072 52.037 -0.227 0.000 0.683 161 A CB 1.397 20.358 19.000 -0.065 0.000 1.278 161 A HN 0.902 nan 8.150 nan 0.000 0.412 162 A N -0.374 122.285 122.820 -0.268 0.000 2.586 162 A HA 1.072 5.392 4.320 0.000 0.000 0.291 162 A C -0.023 177.230 177.584 -0.553 0.000 1.062 162 A CA 0.293 52.055 52.037 -0.457 0.000 0.666 162 A CB 0.668 19.403 19.000 -0.442 0.000 1.281 162 A HN 2.909 nan 8.150 nan 0.000 0.421 163 G N -1.084 107.083 108.800 -1.055 0.000 2.344 163 G HA2 0.684 4.644 3.960 0.000 0.000 0.282 163 G HA3 0.684 4.644 3.960 0.000 0.000 0.282 163 G C -1.350 173.063 174.900 -0.812 0.000 1.281 163 G CA 0.585 45.199 45.100 -0.811 0.000 0.877 163 G HN 2.371 nan 8.290 nan 0.000 0.494 164 Y N -2.614 117.477 120.300 -0.349 0.000 2.677 164 Y HA 0.848 5.398 4.550 0.000 0.000 0.334 164 Y C -0.316 175.586 175.900 0.004 0.000 1.196 164 Y CA -1.183 56.867 58.100 -0.084 0.000 1.059 164 Y CB 1.103 39.478 38.460 -0.141 0.000 1.315 164 Y HN 1.553 nan 8.280 nan 0.000 0.455 165 A N 2.006 124.885 122.820 0.099 0.000 2.342 165 A HA 0.738 5.059 4.320 0.000 0.000 0.323 165 A C -1.988 175.398 177.584 -0.330 0.000 1.125 165 A CA -0.722 51.227 52.037 -0.146 0.000 0.785 165 A CB 1.421 20.332 19.000 -0.148 0.000 1.221 165 A HN 0.893 nan 8.150 nan 0.000 0.463 166 L N 2.464 123.501 121.223 -0.310 0.000 2.313 166 L HA 0.653 4.993 4.340 0.000 0.000 0.283 166 L C -1.620 175.021 176.870 -0.381 0.000 1.013 166 L CA -0.387 54.254 54.840 -0.333 0.000 0.816 166 L CB 0.833 42.792 42.059 -0.166 0.000 1.236 166 L HN 0.561 nan 8.230 nan 0.000 0.419 167 Y N 5.301 125.636 120.300 0.058 0.000 2.880 167 Y HA 0.671 5.221 4.550 0.001 0.000 0.329 167 Y C 0.869 176.789 175.900 0.034 0.000 1.156 167 Y CA -0.334 57.794 58.100 0.047 0.000 1.348 167 Y CB 0.336 38.824 38.460 0.048 0.000 1.280 167 Y HN 0.714 nan 8.280 nan 0.000 0.516 168 G N 0.432 109.299 108.800 0.111 0.000 3.194 168 G HA2 0.189 4.149 3.960 0.000 0.000 0.160 168 G HA3 0.189 4.149 3.960 0.000 0.000 0.160 168 G C 0.998 175.946 174.900 0.079 0.000 1.267 168 G CA -0.062 45.086 45.100 0.080 0.000 0.962 168 G HN 0.397 nan 8.290 nan 0.000 0.612 169 S N -0.691 115.047 115.700 0.063 0.000 2.419 169 S HA 0.342 4.812 4.470 0.000 0.000 0.233 169 S C 1.013 175.644 174.600 0.051 0.000 1.016 169 S CA 1.234 59.465 58.200 0.053 0.000 0.974 169 S CB -0.296 62.932 63.200 0.048 0.000 0.786 169 S HN 1.268 nan 8.310 nan 0.000 0.492 170 A N 0.221 123.075 122.820 0.057 0.000 2.486 170 A HA 0.724 5.044 4.320 0.000 0.000 0.289 170 A C -0.510 177.120 177.584 0.078 0.000 1.176 170 A CA -0.730 51.341 52.037 0.056 0.000 0.757 170 A CB 1.049 20.075 19.000 0.042 0.000 1.337 170 A HN 0.164 nan 8.150 nan 0.000 0.423 171 T N 1.556 116.168 114.554 0.096 0.000 2.767 171 T HA 0.562 4.913 4.350 0.000 0.000 0.284 171 T C -0.362 174.428 174.700 0.150 0.000 0.973 171 T CA 0.140 62.331 62.100 0.152 0.000 0.996 171 T CB 0.345 69.362 68.868 0.249 0.000 0.927 171 T HN 0.617 nan 8.240 nan 0.000 0.456 172 M N 4.581 124.238 119.600 0.094 0.000 2.393 172 M HA 0.652 5.132 4.480 0.000 0.000 0.299 172 M C -1.993 174.308 176.300 0.002 0.000 1.103 172 M CA -1.000 54.346 55.300 0.077 0.000 0.910 172 M CB 1.818 34.370 32.600 -0.081 0.000 1.659 172 M HN 0.541 nan 8.290 nan 0.000 0.445 173 L N 5.511 126.745 121.223 0.017 0.000 2.305 173 L HA 0.676 5.016 4.340 0.000 0.000 0.284 173 L C -1.556 175.215 176.870 -0.166 0.000 1.013 173 L CA -0.650 54.070 54.840 -0.199 0.000 0.819 173 L CB 1.635 43.342 42.059 -0.587 0.000 1.227 173 L HN 0.600 nan 8.230 nan 0.000 0.417 174 V N 6.104 125.762 119.914 -0.427 0.000 2.370 174 V HA 0.383 4.503 4.120 0.000 0.000 0.283 174 V C -0.441 175.481 176.094 -0.287 0.000 1.023 174 V CA -0.526 61.506 62.300 -0.446 0.000 0.857 174 V CB 1.535 32.809 31.823 -0.916 0.000 0.985 174 V HN 0.529 nan 8.190 nan 0.000 0.443 175 L N 5.604 126.802 121.223 -0.042 0.000 2.343 175 L HA 0.863 5.203 4.340 0.000 0.000 0.278 175 L C 0.121 177.037 176.870 0.077 0.000 0.996 175 L CA -0.315 54.559 54.840 0.058 0.000 0.831 175 L CB 1.252 43.388 42.059 0.127 0.000 1.232 175 L HN 0.693 nan 8.230 nan 0.000 0.413 176 A N 6.572 129.440 122.820 0.081 0.000 2.292 176 A HA 0.870 5.190 4.320 0.000 0.000 0.319 176 A C -0.405 177.361 177.584 0.303 0.000 1.206 176 A CA -0.455 51.678 52.037 0.160 0.000 0.835 176 A CB 0.635 19.737 19.000 0.170 0.000 1.164 176 A HN 0.825 nan 8.150 nan 0.000 0.505 177 M N 0.470 120.219 119.600 0.249 0.000 2.907 177 M HA 0.265 4.746 4.480 0.000 0.000 0.282 177 M C 0.099 176.510 176.300 0.185 0.000 1.259 177 M CA -0.621 54.837 55.300 0.263 0.000 0.753 177 M CB 1.210 33.922 32.600 0.185 0.000 1.744 177 M HN 0.728 nan 8.290 nan 0.000 0.434 178 D N 0.426 120.921 120.400 0.157 0.000 2.182 178 D HA -0.120 4.520 4.640 0.000 0.000 0.201 178 D C 1.680 178.014 176.300 0.057 0.000 0.986 178 D CA 1.528 55.582 54.000 0.091 0.000 0.847 178 D CB 0.051 40.901 40.800 0.084 0.000 0.942 178 D HN 0.654 nan 8.370 nan 0.000 0.467 179 C N -1.247 118.100 119.300 0.079 0.000 2.546 179 C HA 0.620 5.080 4.460 0.000 0.000 0.275 179 C C 1.327 176.367 174.990 0.084 0.000 1.393 179 C CA -0.019 59.046 59.018 0.079 0.000 1.703 179 C CB -1.354 26.445 27.740 0.099 0.000 1.710 179 C HN 0.384 nan 8.230 nan 0.000 0.581 180 G N -0.092 108.742 108.800 0.057 0.000 2.500 180 G HA2 0.081 4.041 3.960 0.000 0.000 0.209 180 G HA3 0.081 4.041 3.960 0.000 0.000 0.209 180 G C -0.933 173.989 174.900 0.037 0.000 1.283 180 G CA -0.265 44.847 45.100 0.020 0.000 0.960 180 G HN 0.848 nan 8.290 nan 0.000 0.528 181 V N 1.356 121.268 119.914 -0.004 0.000 2.398 181 V HA 0.617 4.737 4.120 0.000 0.000 0.286 181 V C 0.061 176.111 176.094 -0.072 0.000 1.026 181 V CA -0.611 61.676 62.300 -0.022 0.000 0.868 181 V CB 1.302 33.099 31.823 -0.042 0.000 0.982 181 V HN 0.702 nan 8.190 nan 0.000 0.443 182 N N 2.593 121.236 118.700 -0.095 0.000 2.269 182 N HA 0.635 5.375 4.740 0.000 0.000 0.304 182 N C -1.238 174.047 175.510 -0.376 0.000 1.072 182 N CA -0.439 52.416 53.050 -0.325 0.000 0.802 182 N CB 1.867 40.018 38.487 -0.561 0.000 1.348 182 N HN 0.595 nan 8.380 nan 0.000 0.484 183 C N 1.867 120.824 119.300 -0.573 0.000 2.322 183 C HA 0.562 5.022 4.460 0.000 0.000 0.324 183 C C -1.002 173.628 174.990 -0.599 0.000 1.284 183 C CA -0.756 58.036 59.018 -0.377 0.000 1.606 183 C CB -1.101 26.524 27.740 -0.191 0.000 2.251 183 C HN 0.612 nan 8.230 nan 0.000 0.502 184 F N 2.980 122.868 119.950 -0.103 0.000 2.507 184 F HA 0.511 5.038 4.527 0.000 0.000 0.328 184 F C 0.178 176.062 175.800 0.140 0.000 1.136 184 F CA -0.727 57.274 58.000 0.002 0.000 0.930 184 F CB 1.213 40.209 39.000 -0.007 0.000 1.166 184 F HN 0.397 nan 8.300 nan 0.000 0.436 185 M N 4.053 123.794 119.600 0.235 0.000 2.185 185 M HA 0.399 4.879 4.480 0.000 0.000 0.357 185 M C -1.043 175.341 176.300 0.141 0.000 1.260 185 M CA -0.692 54.712 55.300 0.173 0.000 1.124 185 M CB 0.742 33.380 32.600 0.064 0.000 1.600 185 M HN 0.532 nan 8.290 nan 0.000 0.467 186 L N 5.213 126.445 121.223 0.015 0.000 2.361 186 L HA 0.275 4.615 4.340 0.000 0.000 0.278 186 L C -0.679 176.089 176.870 -0.171 0.000 1.113 186 L CA 0.416 55.046 54.840 -0.350 0.000 0.849 186 L CB 0.241 41.997 42.059 -0.504 0.000 1.155 186 L HN 0.617 nan 8.230 nan 0.000 0.452 187 D N 7.515 127.812 120.400 -0.171 0.000 2.411 187 D HA 0.242 4.882 4.640 0.000 0.000 0.225 187 D C -1.757 174.469 176.300 -0.123 0.000 1.156 187 D CA -2.089 51.849 54.000 -0.102 0.000 0.874 187 D CB 1.489 42.249 40.800 -0.067 0.000 1.034 187 D HN 0.391 nan 8.370 nan 0.000 0.502 188 P HA -0.116 nan 4.420 nan 0.000 0.222 188 P C 1.046 178.307 177.300 -0.065 0.000 1.147 188 P CA 0.561 63.609 63.100 -0.086 0.000 0.790 188 P CB 0.265 31.932 31.700 -0.056 0.000 0.780 189 A N 0.591 123.379 122.820 -0.053 0.000 1.972 189 A HA -0.109 4.211 4.320 0.000 0.000 0.219 189 A C 2.086 179.645 177.584 -0.042 0.000 1.169 189 A CA 1.764 53.778 52.037 -0.039 0.000 0.635 189 A CB -1.154 17.829 19.000 -0.030 0.000 0.810 189 A HN 0.423 nan 8.150 nan 0.000 0.446 190 I N -6.426 114.111 120.570 -0.055 0.000 4.439 190 I HA 0.496 4.666 4.170 0.000 0.000 0.331 190 I C 1.014 177.089 176.117 -0.070 0.000 1.345 190 I CA 0.372 61.641 61.300 -0.051 0.000 1.193 190 I CB 0.156 38.134 38.000 -0.037 0.000 1.221 190 I HN 0.328 nan 8.210 nan 0.000 0.429 191 G N 2.259 110.995 108.800 -0.108 0.000 2.314 191 G HA2 -0.200 3.760 3.960 0.000 0.000 0.292 191 G HA3 -0.200 3.760 3.960 0.000 0.000 0.292 191 G C -0.392 174.405 174.900 -0.171 0.000 1.059 191 G CA 0.217 45.227 45.100 -0.150 0.000 0.982 191 G HN 0.544 nan 8.290 nan 0.000 0.505 192 E N -0.960 119.122 120.200 -0.197 0.000 2.272 192 E HA 0.502 4.853 4.350 0.000 0.000 0.269 192 E C -0.464 176.012 176.600 -0.207 0.000 0.877 192 E CA -0.893 55.424 56.400 -0.139 0.000 0.755 192 E CB 1.132 30.814 29.700 -0.030 0.000 1.192 192 E HN 0.094 nan 8.360 nan 0.000 0.422 193 F N 2.555 122.516 119.950 0.019 0.000 2.444 193 F HA 0.217 4.744 4.527 0.001 0.000 0.360 193 F C 0.612 176.502 175.800 0.151 0.000 1.106 193 F CA -0.271 57.769 58.000 0.067 0.000 1.170 193 F CB 0.474 39.468 39.000 -0.009 0.000 1.113 193 F HN 0.165 nan 8.300 nan 0.000 0.521 194 I N 5.255 126.005 120.570 0.300 0.000 2.354 194 I HA 0.163 4.333 4.170 0.000 0.000 0.292 194 I C -0.279 175.938 176.117 0.166 0.000 0.989 194 I CA -1.033 60.388 61.300 0.202 0.000 1.188 194 I CB 1.327 39.376 38.000 0.082 0.000 1.342 194 I HN 0.329 nan 8.210 nan 0.000 0.457 195 L N 8.582 129.861 121.223 0.093 0.000 2.477 195 L HA 0.080 4.421 4.340 0.000 0.000 0.272 195 L C 0.809 177.540 176.870 -0.232 0.000 1.157 195 L CA 0.699 55.344 54.840 -0.325 0.000 0.889 195 L CB 0.637 42.509 42.059 -0.312 0.000 1.158 195 L HN 0.540 nan 8.230 nan 0.000 0.473 196 V N -0.335 119.404 119.914 -0.292 0.000 3.480 196 V HA 0.492 4.612 4.120 0.000 0.000 0.263 196 V C -0.195 175.789 176.094 -0.183 0.000 1.442 196 V CA 0.015 62.213 62.300 -0.170 0.000 1.053 196 V CB 0.443 32.208 31.823 -0.097 0.000 0.846 196 V HN 0.697 nan 8.190 nan 0.000 0.440 197 D N 1.429 121.669 120.400 -0.267 0.000 2.686 197 D HA 0.450 5.090 4.640 0.000 0.000 0.249 197 D C -1.064 175.065 176.300 -0.286 0.000 1.260 197 D CA -0.194 53.673 54.000 -0.223 0.000 0.910 197 D CB 2.434 43.130 40.800 -0.173 0.000 1.323 197 D HN 0.327 nan 8.370 nan 0.000 0.561 198 K N 0.862 121.137 120.400 -0.209 0.000 2.159 198 K HA 0.176 4.496 4.320 0.000 0.000 0.266 198 K C -0.166 176.363 176.600 -0.118 0.000 0.975 198 K CA -0.667 55.508 56.287 -0.186 0.000 0.865 198 K CB 1.214 33.647 32.500 -0.112 0.000 1.087 198 K HN 0.242 nan 8.250 nan 0.000 0.446 199 D N 1.700 122.044 120.400 -0.093 0.000 2.740 199 D HA -0.154 4.486 4.640 0.000 0.000 0.231 199 D C -0.453 175.811 176.300 -0.060 0.000 1.194 199 D CA 0.506 54.478 54.000 -0.046 0.000 0.673 199 D CB -0.651 40.141 40.800 -0.013 0.000 0.995 199 D HN 0.310 nan 8.370 nan 0.000 0.411 200 V N -0.642 119.224 119.914 -0.080 0.000 2.715 200 V HA 0.429 4.549 4.120 0.000 0.000 0.299 200 V C 0.256 176.314 176.094 -0.060 0.000 1.054 200 V CA -0.061 62.192 62.300 -0.079 0.000 1.077 200 V CB 1.531 33.297 31.823 -0.095 0.000 0.972 200 V HN 0.119 nan 8.190 nan 0.000 0.484 201 K N 5.290 125.656 120.400 -0.057 0.000 2.378 201 K HA 0.549 4.869 4.320 0.000 0.000 0.252 201 K C -0.572 176.000 176.600 -0.046 0.000 0.931 201 K CA -0.704 55.556 56.287 -0.045 0.000 0.794 201 K CB 2.517 34.996 32.500 -0.036 0.000 1.181 201 K HN 0.928 nan 8.250 nan 0.000 0.425 202 I N 1.856 122.405 120.570 -0.035 0.000 2.638 202 I HA 0.032 4.202 4.170 0.000 0.000 0.286 202 I C 0.284 176.392 176.117 -0.015 0.000 1.088 202 I CA -0.171 61.112 61.300 -0.027 0.000 1.397 202 I CB 0.639 38.632 38.000 -0.012 0.000 1.414 202 I HN 0.357 nan 8.210 nan 0.000 0.566 203 K N 5.574 125.969 120.400 -0.009 0.000 2.485 203 K HA -0.075 4.245 4.320 0.000 0.000 0.277 203 K C 0.836 177.448 176.600 0.021 0.000 0.990 203 K CA 0.218 56.508 56.287 0.005 0.000 0.994 203 K CB 0.537 33.044 32.500 0.012 0.000 0.906 203 K HN 0.484 nan 8.250 nan 0.000 0.488 204 K N 2.031 122.444 120.400 0.023 0.000 2.147 204 K HA -0.124 4.196 4.320 0.000 0.000 0.205 204 K C 0.112 176.746 176.600 0.058 0.000 1.049 204 K CA 1.504 57.812 56.287 0.035 0.000 0.936 204 K CB 0.259 32.777 32.500 0.030 0.000 0.722 204 K HN 0.341 nan 8.250 nan 0.000 0.446 205 K N -0.653 119.783 120.400 0.059 0.000 2.525 205 K HA 0.299 4.619 4.320 0.000 0.000 0.254 205 K C -0.917 175.716 176.600 0.055 0.000 0.934 205 K CA -0.654 55.686 56.287 0.089 0.000 0.802 205 K CB 2.008 34.571 32.500 0.103 0.000 1.295 205 K HN 0.176 nan 8.250 nan 0.000 0.433 206 G N 1.451 110.288 108.800 0.063 0.000 2.828 206 G HA2 0.388 4.349 3.960 0.000 0.000 0.244 206 G HA3 0.388 4.349 3.960 0.000 0.000 0.244 206 G C -0.447 174.263 174.900 -0.316 0.000 1.365 206 G CA -0.431 44.647 45.100 -0.037 0.000 1.041 206 G HN 0.590 nan 8.290 nan 0.000 0.560 207 K N -1.025 119.099 120.400 -0.461 0.000 2.562 207 K HA 0.363 4.683 4.320 0.000 0.000 0.201 207 K C -0.479 175.757 176.600 -0.608 0.000 1.131 207 K CA 0.059 55.798 56.287 -0.912 0.000 1.059 207 K CB 0.874 33.107 32.500 -0.444 0.000 0.913 207 K HN 0.259 nan 8.250 nan 0.000 0.563 208 I N 1.256 121.717 120.570 -0.182 0.000 2.647 208 I HA 0.349 4.519 4.170 0.000 0.000 0.295 208 I C -0.973 175.365 176.117 0.367 0.000 1.078 208 I CA -1.472 59.879 61.300 0.085 0.000 1.048 208 I CB 1.583 39.568 38.000 -0.025 0.000 1.239 208 I HN -0.027 nan 8.210 nan 0.000 0.421 209 Y N 2.867 123.332 120.300 0.276 0.000 2.524 209 Y HA 0.808 5.358 4.550 0.001 0.000 0.344 209 Y C -0.600 175.399 175.900 0.166 0.000 1.012 209 Y CA -1.251 56.985 58.100 0.227 0.000 1.068 209 Y CB 1.873 40.433 38.460 0.167 0.000 1.249 209 Y HN 0.409 nan 8.280 nan 0.000 0.468 210 S N 4.929 120.752 115.700 0.206 0.000 2.776 210 S HA 0.764 5.234 4.470 0.000 0.000 0.284 210 S C -1.466 173.218 174.600 0.141 0.000 1.160 210 S CA -0.624 57.692 58.200 0.193 0.000 1.051 210 S CB -0.034 63.381 63.200 0.357 0.000 1.037 210 S HN 1.120 nan 8.310 nan 0.000 0.485 211 L N 2.197 123.420 121.223 0.000 0.000 2.869 211 L HA 0.689 5.029 4.340 0.000 0.000 0.265 211 L C -1.274 175.018 176.870 -0.964 0.000 1.011 211 L CA -1.131 53.465 54.840 -0.406 0.000 0.913 211 L CB 1.490 43.375 42.059 -0.290 0.000 1.490 211 L HN 0.469 nan 8.230 nan 0.000 0.410 212 N N 1.424 119.361 118.700 -1.272 0.000 2.402 212 N HA 0.099 4.839 4.740 0.000 0.000 0.259 212 N C 0.252 175.571 175.510 -0.318 0.000 1.167 212 N CA 0.382 52.853 53.050 -0.964 0.000 0.949 212 N CB 0.678 38.728 38.487 -0.728 0.000 1.212 212 N HN 0.813 nan 8.380 nan 0.000 0.493 213 E N 1.470 121.550 120.200 -0.200 0.000 2.481 213 E HA 0.030 4.381 4.350 0.000 0.000 0.195 213 E C 1.345 177.809 176.600 -0.225 0.000 1.047 213 E CA -0.014 56.374 56.400 -0.021 0.000 0.867 213 E CB 0.212 29.962 29.700 0.084 0.000 0.858 213 E HN 0.743 nan 8.360 nan 0.000 0.513 214 G N 0.108 108.698 108.800 -0.350 0.000 2.598 214 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 214 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 214 G C 0.600 175.305 174.900 -0.324 0.000 1.131 214 G CA 0.331 45.200 45.100 -0.384 0.000 0.785 214 G HN 0.208 nan 8.290 nan 0.000 0.539 215 Y N 0.370 120.501 120.300 -0.282 0.000 2.708 215 Y HA 0.552 5.102 4.550 0.000 0.000 0.287 215 Y C 2.081 177.521 175.900 -0.768 0.000 1.145 215 Y CA -1.239 56.662 58.100 -0.332 0.000 1.249 215 Y CB -0.335 38.029 38.460 -0.161 0.000 1.152 215 Y HN 0.181 nan 8.280 nan 0.000 0.532 216 A N 1.169 123.437 122.820 -0.919 0.000 1.917 216 A HA -0.295 4.025 4.320 0.000 0.000 0.219 216 A C 2.384 179.577 177.584 -0.651 0.000 1.182 216 A CA 2.218 53.428 52.037 -1.379 0.000 0.633 216 A CB -0.449 18.161 19.000 -0.651 0.000 0.819 216 A HN 0.573 nan 8.150 nan 0.000 0.448 217 K N -1.055 119.157 120.400 -0.313 0.000 2.286 217 K HA -0.178 4.142 4.320 0.000 0.000 0.203 217 K C 0.124 176.665 176.600 -0.098 0.000 1.045 217 K CA 1.824 58.023 56.287 -0.147 0.000 0.935 217 K CB -0.208 32.242 32.500 -0.083 0.000 0.737 217 K HN 0.327 nan 8.250 nan 0.000 0.460 218 D N -0.308 120.023 120.400 -0.114 0.000 2.398 218 D HA 0.103 4.743 4.640 0.000 0.000 0.210 218 D C -0.397 175.985 176.300 0.136 0.000 1.094 218 D CA -0.183 53.814 54.000 -0.004 0.000 0.839 218 D CB 0.059 40.848 40.800 -0.018 0.000 0.963 218 D HN 0.016 nan 8.370 nan 0.000 0.506 219 F N 2.146 122.102 119.950 0.010 0.000 2.563 219 F HA 0.014 4.541 4.527 0.000 0.000 0.363 219 F C 1.443 177.242 175.800 -0.001 0.000 1.123 219 F CA -0.964 57.039 58.000 0.006 0.000 1.307 219 F CB 0.099 39.099 39.000 -0.000 0.000 1.115 219 F HN -0.155 nan 8.300 nan 0.000 0.592 220 D N 4.909 125.421 120.400 0.188 0.000 2.493 220 D HA -0.023 4.617 4.640 0.000 0.000 0.240 220 D C -1.649 174.647 176.300 -0.007 0.000 1.142 220 D CA -1.089 52.952 54.000 0.069 0.000 0.872 220 D CB 1.389 42.234 40.800 0.074 0.000 1.173 220 D HN 0.160 nan 8.370 nan 0.000 0.467 221 P HA -0.194 nan 4.420 nan 0.000 0.217 221 P C 0.890 177.819 177.300 -0.617 0.000 1.151 221 P CA 1.949 64.904 63.100 -0.242 0.000 0.849 221 P CB 0.134 31.730 31.700 -0.172 0.000 0.787 222 A N -0.965 121.451 122.820 -0.673 0.000 1.902 222 A HA -0.148 4.172 4.320 0.000 0.000 0.217 222 A C 2.322 179.798 177.584 -0.180 0.000 1.181 222 A CA 1.760 53.465 52.037 -0.553 0.000 0.623 222 A CB -1.578 17.224 19.000 -0.330 0.000 0.818 222 A HN 0.054 nan 8.150 nan 0.000 0.443 223 V N -0.455 119.429 119.914 -0.049 0.000 2.358 223 V HA -0.202 3.918 4.120 0.000 0.000 0.246 223 V C 2.721 178.770 176.094 -0.075 0.000 1.047 223 V CA 2.383 64.677 62.300 -0.009 0.000 1.035 223 V CB -1.260 30.398 31.823 -0.275 0.000 0.658 223 V HN 0.586 nan 8.190 nan 0.000 0.452 224 T N -0.487 114.061 114.554 -0.010 0.000 2.665 224 T HA -0.283 4.068 4.350 0.000 0.000 0.268 224 T C 1.892 176.612 174.700 0.034 0.000 1.035 224 T CA 2.076 64.245 62.100 0.115 0.000 1.151 224 T CB -0.220 68.726 68.868 0.130 0.000 0.862 224 T HN 0.606 nan 8.240 nan 0.000 0.438 225 E N -0.549 119.638 120.200 -0.021 0.000 2.072 225 E HA -0.142 4.208 4.350 0.000 0.000 0.191 225 E C 2.059 178.667 176.600 0.013 0.000 0.985 225 E CA 0.786 57.190 56.400 0.007 0.000 0.801 225 E CB -0.188 29.545 29.700 0.055 0.000 0.750 225 E HN 0.604 nan 8.360 nan 0.000 0.452 226 Y N 1.149 121.405 120.300 -0.074 0.000 2.128 226 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 226 Y C 2.000 177.818 175.900 -0.137 0.000 1.154 226 Y CA 1.546 59.610 58.100 -0.060 0.000 1.149 226 Y CB -0.121 38.388 38.460 0.081 0.000 0.976 226 Y HN 0.091 nan 8.280 nan 0.000 0.505 227 I N 0.456 120.915 120.570 -0.186 0.000 2.315 227 I HA -0.259 3.912 4.170 0.000 0.000 0.248 227 I C 2.453 178.385 176.117 -0.309 0.000 1.117 227 I CA 1.286 62.353 61.300 -0.388 0.000 1.404 227 I CB -1.490 36.379 38.000 -0.218 0.000 1.071 227 I HN 0.379 nan 8.210 nan 0.000 0.419 228 Q N 1.053 120.790 119.800 -0.104 0.000 2.096 228 Q HA -0.212 4.129 4.340 0.000 0.000 0.204 228 Q C 2.359 178.358 176.000 -0.002 0.000 0.982 228 Q CA 1.521 57.344 55.803 0.034 0.000 0.850 228 Q CB -0.071 28.682 28.738 0.025 0.000 0.901 228 Q HN 0.457 nan 8.270 nan 0.000 0.422 229 R N -0.041 120.366 120.500 -0.154 0.000 2.096 229 R HA -0.093 4.247 4.340 0.000 0.000 0.235 229 R C 2.165 178.271 176.300 -0.324 0.000 1.127 229 R CA 0.909 56.887 56.100 -0.203 0.000 0.968 229 R CB 0.012 30.161 30.300 -0.252 0.000 0.861 229 R HN 0.109 nan 8.270 nan 0.000 0.440 230 K N 0.758 120.827 120.400 -0.551 0.000 2.155 230 K HA -0.087 4.233 4.320 0.000 0.000 0.203 230 K C 1.811 178.207 176.600 -0.340 0.000 1.052 230 K CA 1.239 57.143 56.287 -0.639 0.000 0.948 230 K CB 0.062 31.983 32.500 -0.965 0.000 0.728 230 K HN 0.207 nan 8.250 nan 0.000 0.448 231 K N -0.634 119.586 120.400 -0.300 0.000 2.202 231 K HA 0.099 4.419 4.320 0.000 0.000 0.201 231 K C 0.207 176.466 176.600 -0.569 0.000 1.051 231 K CA 0.478 56.554 56.287 -0.352 0.000 0.977 231 K CB 0.294 32.592 32.500 -0.337 0.000 0.792 231 K HN -0.048 nan 8.250 nan 0.000 0.469 232 F N 1.719 121.617 119.950 -0.087 0.000 2.531 232 F HA 0.311 4.838 4.527 0.000 0.000 0.333 232 F C -2.558 173.201 175.800 -0.068 0.000 1.292 232 F CA -2.831 55.135 58.000 -0.056 0.000 1.184 232 F CB 0.691 39.663 39.000 -0.046 0.000 1.426 232 F HN -0.266 nan 8.300 nan 0.000 0.559 233 P HA 0.057 nan 4.420 nan 0.000 0.268 233 P C -1.700 175.621 177.300 0.035 0.000 1.204 233 P CA -1.063 62.039 63.100 0.004 0.000 0.768 233 P CB 0.575 32.270 31.700 -0.009 0.000 0.842 234 P HA -0.153 nan 4.420 nan 0.000 0.218 234 P C 0.245 177.558 177.300 0.022 0.000 1.149 234 P CA 1.423 64.536 63.100 0.022 0.000 0.817 234 P CB -0.097 31.608 31.700 0.008 0.000 0.785 235 D N -0.430 119.981 120.400 0.019 0.000 2.380 235 D HA -0.040 4.600 4.640 0.000 0.000 0.254 235 D C 0.949 177.264 176.300 0.025 0.000 1.288 235 D CA -0.420 53.593 54.000 0.020 0.000 1.008 235 D CB -0.578 40.234 40.800 0.020 0.000 1.099 235 D HN -0.084 nan 8.370 nan 0.000 0.537 236 N N -1.078 117.637 118.700 0.024 0.000 2.571 236 N HA -0.055 4.685 4.740 0.000 0.000 0.189 236 N C 0.271 175.796 175.510 0.024 0.000 1.154 236 N CA 0.152 53.217 53.050 0.024 0.000 0.907 236 N CB 0.013 38.512 38.487 0.020 0.000 0.977 236 N HN 0.512 nan 8.380 nan 0.000 0.449 237 S N 0.372 116.088 115.700 0.027 0.000 2.608 237 S HA 0.430 4.901 4.470 0.000 0.000 0.261 237 S C 0.313 174.932 174.600 0.032 0.000 1.314 237 S CA -0.892 57.327 58.200 0.032 0.000 0.992 237 S CB 1.550 64.776 63.200 0.044 0.000 0.935 237 S HN 0.163 nan 8.310 nan 0.000 0.564 238 A N 2.161 125.004 122.820 0.038 0.000 2.450 238 A HA 0.554 4.874 4.320 0.000 0.000 0.255 238 A C -2.113 175.514 177.584 0.073 0.000 1.096 238 A CA -1.266 50.791 52.037 0.034 0.000 0.778 238 A CB -1.039 17.974 19.000 0.022 0.000 1.031 238 A HN 0.737 nan 8.150 nan 0.000 0.494 239 P HA 0.188 nan 4.420 nan 0.000 0.272 239 P C -0.607 176.828 177.300 0.226 0.000 1.230 239 P CA -0.038 63.107 63.100 0.075 0.000 0.788 239 P CB 0.185 31.859 31.700 -0.043 0.000 0.949 240 Y N 0.022 120.336 120.300 0.023 0.000 2.379 240 Y HA 0.368 4.918 4.550 0.000 0.000 0.337 240 Y C 1.679 177.638 175.900 0.098 0.000 1.238 240 Y CA -0.182 57.975 58.100 0.094 0.000 1.405 240 Y CB -0.310 38.282 38.460 0.219 0.000 1.310 240 Y HN 0.383 nan 8.280 nan 0.000 0.569 241 G N 0.455 109.328 108.800 0.122 0.000 2.527 241 G HA2 0.484 4.444 3.960 0.000 0.000 0.248 241 G HA3 0.484 4.444 3.960 0.000 0.000 0.248 241 G C -0.929 173.900 174.900 -0.119 0.000 1.231 241 G CA -0.203 44.898 45.100 0.002 0.000 0.838 241 G HN 0.796 nan 8.290 nan 0.000 0.570 242 A N 1.949 124.606 122.820 -0.271 0.000 2.324 242 A HA 0.891 5.212 4.320 0.000 0.000 0.330 242 A C 0.029 177.435 177.584 -0.296 0.000 1.165 242 A CA -0.742 50.920 52.037 -0.625 0.000 0.813 242 A CB 1.176 19.838 19.000 -0.563 0.000 1.197 242 A HN 0.565 nan 8.150 nan 0.000 0.484 243 R N 0.627 120.982 120.500 -0.242 0.000 2.548 243 R HA 0.349 4.689 4.340 0.000 0.000 0.280 243 R C -2.336 174.017 176.300 0.089 0.000 1.061 243 R CA -0.407 55.655 56.100 -0.062 0.000 0.915 243 R CB 1.587 31.855 30.300 -0.052 0.000 1.210 243 R HN 0.791 nan 8.270 nan 0.000 0.442 244 Y N 2.417 122.693 120.300 -0.040 0.000 2.422 244 Y HA 0.154 4.705 4.550 0.000 0.000 0.344 244 Y C 0.517 176.437 175.900 0.033 0.000 1.097 244 Y CA -0.399 57.712 58.100 0.018 0.000 1.307 244 Y CB 0.799 39.261 38.460 0.003 0.000 1.102 244 Y HN 0.356 nan 8.280 nan 0.000 0.520 245 V N 3.236 123.005 119.914 -0.241 0.000 2.407 245 V HA -0.085 4.035 4.120 0.000 0.000 0.248 245 V C 1.816 177.718 176.094 -0.320 0.000 1.055 245 V CA 2.428 64.608 62.300 -0.200 0.000 1.049 245 V CB -0.913 30.833 31.823 -0.129 0.000 0.662 245 V HN 1.204 nan 8.190 nan 0.000 0.455 246 G N 0.268 108.643 108.800 -0.708 0.000 2.141 246 G HA2 -0.224 3.737 3.960 0.000 0.000 0.231 246 G HA3 -0.224 3.737 3.960 0.000 0.000 0.231 246 G C 0.361 175.148 174.900 -0.189 0.000 0.984 246 G CA 0.382 45.146 45.100 -0.560 0.000 0.660 246 G HN 1.035 nan 8.290 nan 0.000 0.525 247 S N -0.295 115.299 115.700 -0.176 0.000 2.659 247 S HA 0.619 5.089 4.470 0.000 0.000 0.312 247 S C 1.365 175.891 174.600 -0.123 0.000 1.114 247 S CA 0.469 58.621 58.200 -0.080 0.000 1.063 247 S CB 1.321 64.492 63.200 -0.049 0.000 0.996 247 S HN 0.634 nan 8.310 nan 0.000 0.478 248 M N 4.685 124.229 119.600 -0.094 0.000 2.089 248 M HA -0.121 4.359 4.480 0.000 0.000 0.257 248 M C 1.223 177.290 176.300 -0.388 0.000 1.071 248 M CA 2.377 57.535 55.300 -0.236 0.000 1.096 248 M CB -0.506 32.007 32.600 -0.146 0.000 1.330 248 M HN 0.695 nan 8.290 nan 0.000 0.403 249 V N 0.862 120.594 119.914 -0.302 0.000 2.332 249 V HA -0.288 3.833 4.120 0.000 0.000 0.248 249 V C 2.698 178.605 176.094 -0.312 0.000 1.055 249 V CA 2.026 64.081 62.300 -0.408 0.000 1.038 249 V CB -1.723 29.931 31.823 -0.281 0.000 0.651 249 V HN 0.685 nan 8.190 nan 0.000 0.450 250 A N -0.172 122.538 122.820 -0.183 0.000 1.873 250 A HA -0.221 4.099 4.320 0.000 0.000 0.215 250 A C 2.058 179.585 177.584 -0.096 0.000 1.186 250 A CA 1.873 53.859 52.037 -0.085 0.000 0.616 250 A CB -0.579 18.385 19.000 -0.060 0.000 0.823 250 A HN 0.546 nan 8.150 nan 0.000 0.442 251 D N -0.244 120.042 120.400 -0.189 0.000 2.117 251 D HA -0.090 4.551 4.640 0.000 0.000 0.198 251 D C 2.106 178.247 176.300 -0.264 0.000 0.982 251 D CA 1.454 55.350 54.000 -0.173 0.000 0.828 251 D CB -0.302 40.428 40.800 -0.117 0.000 0.967 251 D HN 0.225 nan 8.370 nan 0.000 0.464 252 V N 0.729 120.352 119.914 -0.485 0.000 2.358 252 V HA -0.230 3.890 4.120 0.000 0.000 0.246 252 V C 2.338 178.320 176.094 -0.187 0.000 1.047 252 V CA 1.574 63.620 62.300 -0.422 0.000 1.035 252 V CB -0.549 30.936 31.823 -0.563 0.000 0.658 252 V HN 0.194 nan 8.190 nan 0.000 0.452 253 H N 0.574 119.491 119.070 -0.256 0.000 2.353 253 H HA -0.159 4.397 4.556 0.000 0.000 0.300 253 H C 2.469 177.803 175.328 0.011 0.000 1.090 253 H CA 2.271 58.296 56.048 -0.038 0.000 1.327 253 H CB -0.128 29.664 29.762 0.049 0.000 1.383 253 H HN 0.206 nan 8.280 nan 0.000 0.508 254 R N -0.480 120.015 120.500 -0.009 0.000 2.091 254 R HA -0.132 4.208 4.340 0.000 0.000 0.238 254 R C 1.839 178.168 176.300 0.048 0.000 1.136 254 R CA 1.914 58.045 56.100 0.051 0.000 0.959 254 R CB -0.335 30.033 30.300 0.113 0.000 0.856 254 R HN 0.389 nan 8.270 nan 0.000 0.437 255 T N 1.872 116.436 114.554 0.015 0.000 2.720 255 T HA -0.177 4.173 4.350 0.000 0.000 0.268 255 T C 1.692 176.386 174.700 -0.009 0.000 1.037 255 T CA 1.307 63.429 62.100 0.037 0.000 1.144 255 T CB -0.257 68.641 68.868 0.050 0.000 0.864 255 T HN 0.148 nan 8.240 nan 0.000 0.444 256 L N 1.146 122.328 121.223 -0.068 0.000 2.017 256 L HA -0.030 4.310 4.340 0.000 0.000 0.208 256 L C 2.468 179.237 176.870 -0.169 0.000 1.073 256 L CA 1.550 56.335 54.840 -0.092 0.000 0.745 256 L CB -0.746 41.279 42.059 -0.057 0.000 0.894 256 L HN 0.083 nan 8.230 nan 0.000 0.432 257 V N -1.496 118.236 119.914 -0.303 0.000 2.307 257 V HA -0.267 3.854 4.120 0.000 0.000 0.245 257 V C 1.891 177.754 176.094 -0.384 0.000 1.045 257 V CA 1.870 63.918 62.300 -0.419 0.000 1.024 257 V CB -0.589 30.867 31.823 -0.611 0.000 0.651 257 V HN 0.465 nan 8.190 nan 0.000 0.449 258 Y N -0.386 119.853 120.300 -0.102 0.000 2.442 258 Y HA 0.531 5.081 4.550 0.000 0.000 0.250 258 Y C 1.344 177.213 175.900 -0.052 0.000 1.113 258 Y CA 0.335 58.393 58.100 -0.070 0.000 1.273 258 Y CB 0.374 38.795 38.460 -0.065 0.000 1.138 258 Y HN 0.343 nan 8.280 nan 0.000 0.522 259 G N -0.157 108.700 108.800 0.094 0.000 2.796 259 G HA2 0.301 4.261 3.960 0.000 0.000 0.571 259 G HA3 0.301 4.261 3.960 0.000 0.000 0.571 259 G C 0.224 175.182 174.900 0.097 0.000 1.370 259 G CA -0.416 44.727 45.100 0.072 0.000 0.856 259 G HN 1.164 nan 8.290 nan 0.000 0.538 260 G N -1.302 107.569 108.800 0.118 0.000 2.416 260 G HA2 0.365 4.325 3.960 0.000 0.000 0.203 260 G HA3 0.365 4.325 3.960 0.000 0.000 0.203 260 G C -0.444 174.588 174.900 0.220 0.000 1.227 260 G CA 0.189 45.405 45.100 0.194 0.000 1.041 260 G HN 2.148 nan 8.290 nan 0.000 0.546 261 I N -0.218 120.516 120.570 0.272 0.000 2.656 261 I HA 0.693 4.864 4.170 0.000 0.000 0.292 261 I C -1.378 174.895 176.117 0.260 0.000 1.144 261 I CA -1.106 60.336 61.300 0.236 0.000 1.038 261 I CB 1.767 39.912 38.000 0.242 0.000 1.244 261 I HN 0.743 nan 8.210 nan 0.000 0.420 262 F N 8.201 128.179 119.950 0.047 0.000 2.482 262 F HA 0.751 5.278 4.527 0.000 0.000 0.331 262 F C -1.859 173.926 175.800 -0.026 0.000 1.115 262 F CA -0.597 57.432 58.000 0.049 0.000 0.955 262 F CB 1.317 40.344 39.000 0.045 0.000 1.136 262 F HN 0.161 nan 8.300 nan 0.000 0.452 263 L N 7.098 127.866 121.223 -0.759 0.000 2.409 263 L HA 0.375 4.715 4.340 0.000 0.000 0.272 263 L C -1.554 174.820 176.870 -0.827 0.000 0.980 263 L CA -0.699 53.716 54.840 -0.709 0.000 0.826 263 L CB 1.719 43.454 42.059 -0.540 0.000 1.268 263 L HN 0.595 nan 8.230 nan 0.000 0.407 264 Y N 4.628 124.552 120.300 -0.627 0.000 2.584 264 Y HA 0.507 5.058 4.550 0.000 0.000 0.358 264 Y C -2.603 173.191 175.900 -0.176 0.000 1.028 264 Y CA -2.504 55.410 58.100 -0.309 0.000 1.148 264 Y CB 0.752 39.133 38.460 -0.133 0.000 1.126 264 Y HN 0.401 nan 8.280 nan 0.000 0.658 265 P HA 0.449 nan 4.420 nan 0.000 0.284 265 P C -0.531 176.828 177.300 0.098 0.000 1.292 265 P CA -0.460 62.627 63.100 -0.022 0.000 0.800 265 P CB 1.201 32.825 31.700 -0.126 0.000 1.188 266 A N 1.053 123.934 122.820 0.102 0.000 2.296 266 A HA 0.578 4.898 4.320 0.000 0.000 0.264 266 A C 0.221 177.880 177.584 0.126 0.000 1.097 266 A CA 0.016 52.126 52.037 0.122 0.000 0.811 266 A CB -0.659 18.413 19.000 0.120 0.000 1.072 266 A HN 0.844 nan 8.150 nan 0.000 0.495 267 N N -1.592 117.177 118.700 0.115 0.000 3.106 267 N HA 0.280 5.020 4.740 0.000 0.000 0.253 267 N C -0.303 175.253 175.510 0.077 0.000 1.506 267 N CA -0.733 52.379 53.050 0.104 0.000 0.876 267 N CB 0.660 39.220 38.487 0.122 0.000 1.452 267 N HN 0.339 nan 8.380 nan 0.000 0.542 268 K N -0.177 120.260 120.400 0.060 0.000 2.209 268 K HA 0.023 4.344 4.320 0.000 0.000 0.204 268 K C 0.910 177.531 176.600 0.034 0.000 1.048 268 K CA 1.191 57.504 56.287 0.042 0.000 0.940 268 K CB -0.081 32.438 32.500 0.031 0.000 0.729 268 K HN 0.415 nan 8.250 nan 0.000 0.451 269 K N -0.153 120.267 120.400 0.033 0.000 2.228 269 K HA 0.058 4.379 4.320 0.000 0.000 0.202 269 K C 0.246 176.867 176.600 0.034 0.000 1.051 269 K CA 0.610 56.910 56.287 0.022 0.000 0.960 269 K CB 0.442 32.944 32.500 0.003 0.000 0.743 269 K HN -0.142 nan 8.250 nan 0.000 0.458 270 S N 1.521 117.254 115.700 0.055 0.000 2.060 270 S HA 0.175 4.645 4.470 0.000 0.000 0.156 270 S C -2.133 172.511 174.600 0.073 0.000 1.690 270 S CA -1.006 57.235 58.200 0.070 0.000 1.238 270 S CB 1.288 64.552 63.200 0.107 0.000 1.150 270 S HN 0.055 nan 8.310 nan 0.000 0.437 271 P HA -0.065 nan 4.420 nan 0.000 0.221 271 P C 0.082 177.419 177.300 0.061 0.000 1.145 271 P CA 1.125 64.261 63.100 0.060 0.000 0.795 271 P CB -0.071 31.656 31.700 0.046 0.000 0.775 272 N N -0.611 118.120 118.700 0.051 0.000 2.328 272 N HA 0.333 5.073 4.740 0.000 0.000 0.247 272 N C 0.835 176.368 175.510 0.039 0.000 1.165 272 N CA 0.332 53.406 53.050 0.039 0.000 0.873 272 N CB 0.512 39.013 38.487 0.022 0.000 1.125 272 N HN 0.066 nan 8.380 nan 0.000 0.513 273 G N 1.368 110.212 108.800 0.075 0.000 2.641 273 G HA2 -0.345 3.616 3.960 0.000 0.000 0.254 273 G HA3 -0.345 3.616 3.960 0.000 0.000 0.254 273 G C 0.280 175.211 174.900 0.051 0.000 1.315 273 G CA 0.125 45.290 45.100 0.109 0.000 0.907 273 G HN 0.326 nan 8.290 nan 0.000 0.572 274 K N -1.101 119.253 120.400 -0.076 0.000 2.544 274 K HA 0.316 4.636 4.320 0.000 0.000 0.213 274 K C 1.045 177.468 176.600 -0.295 0.000 1.392 274 K CA -0.273 55.914 56.287 -0.166 0.000 0.980 274 K CB 0.445 32.907 32.500 -0.064 0.000 1.177 274 K HN 0.372 nan 8.250 nan 0.000 0.570 275 L N 2.533 123.499 121.223 -0.428 0.000 2.436 275 L HA 0.195 4.535 4.340 0.000 0.000 0.265 275 L C 0.299 177.057 176.870 -0.187 0.000 1.168 275 L CA -0.497 54.169 54.840 -0.289 0.000 0.815 275 L CB 0.350 42.258 42.059 -0.251 0.000 1.109 275 L HN -0.023 nan 8.230 nan 0.000 0.462 276 R N 2.045 122.421 120.500 -0.207 0.000 2.254 276 R HA 0.120 4.460 4.340 0.000 0.000 0.318 276 R C 0.747 176.812 176.300 -0.392 0.000 1.031 276 R CA -0.599 55.293 56.100 -0.346 0.000 0.905 276 R CB 1.036 30.961 30.300 -0.624 0.000 1.050 276 R HN 0.504 nan 8.270 nan 0.000 0.456 277 L N 3.498 124.552 121.223 -0.283 0.000 1.990 277 L HA -0.221 4.119 4.340 0.000 0.000 0.213 277 L C 1.609 178.351 176.870 -0.212 0.000 1.072 277 L CA 1.960 56.686 54.840 -0.190 0.000 0.755 277 L CB -0.399 41.591 42.059 -0.116 0.000 0.889 277 L HN 0.567 nan 8.230 nan 0.000 0.432 278 L N -1.482 119.547 121.223 -0.323 0.000 2.109 278 L HA -0.135 4.205 4.340 0.000 0.000 0.207 278 L C 1.464 178.311 176.870 -0.039 0.000 1.086 278 L CA 1.559 56.322 54.840 -0.127 0.000 0.760 278 L CB -0.577 41.456 42.059 -0.044 0.000 0.910 278 L HN 0.602 nan 8.230 nan 0.000 0.437 279 Y N -4.461 115.854 120.300 0.025 0.000 2.682 279 Y HA 0.497 5.047 4.550 0.000 0.000 0.251 279 Y C 1.212 177.129 175.900 0.029 0.000 1.172 279 Y CA -0.585 57.538 58.100 0.039 0.000 1.186 279 Y CB -0.496 37.980 38.460 0.027 0.000 1.216 279 Y HN 0.068 nan 8.280 nan 0.000 0.540 280 E N -0.448 119.689 120.200 -0.105 0.000 3.441 280 E HA 0.076 4.426 4.350 0.000 0.000 0.195 280 E C 1.280 177.846 176.600 -0.057 0.000 1.172 280 E CA 0.743 57.116 56.400 -0.045 0.000 1.457 280 E CB -0.210 29.451 29.700 -0.066 0.000 1.388 280 E HN 0.315 nan 8.360 nan 0.000 0.551 281 C N 1.535 120.788 119.300 -0.079 0.000 2.476 281 C HA -0.005 4.455 4.460 0.000 0.000 0.278 281 C C 2.406 177.390 174.990 -0.011 0.000 1.274 281 C CA 0.803 59.800 59.018 -0.034 0.000 1.713 281 C CB -1.271 26.446 27.740 -0.038 0.000 2.039 281 C HN 0.454 nan 8.230 nan 0.000 0.484 282 N N 1.346 120.038 118.700 -0.013 0.000 2.043 282 N HA -0.135 4.605 4.740 0.000 0.000 0.193 282 N C -1.013 174.510 175.510 0.022 0.000 1.037 282 N CA 1.507 54.572 53.050 0.024 0.000 0.851 282 N CB -0.848 37.671 38.487 0.053 0.000 1.027 282 N HN 0.402 nan 8.380 nan 0.000 0.422 283 P HA -0.139 nan 4.420 nan 0.000 0.215 283 P C 1.138 178.450 177.300 0.020 0.000 1.153 283 P CA 1.271 64.340 63.100 -0.052 0.000 0.853 283 P CB 0.099 31.741 31.700 -0.096 0.000 0.788 284 M N -1.409 118.192 119.600 0.002 0.000 2.254 284 M HA 0.025 4.505 4.480 0.000 0.000 0.265 284 M C 2.084 178.403 176.300 0.032 0.000 1.066 284 M CA 1.344 56.643 55.300 -0.002 0.000 1.123 284 M CB -1.935 30.614 32.600 -0.084 0.000 1.388 284 M HN -0.117 nan 8.290 nan 0.000 0.425 285 A N -0.789 122.059 122.820 0.046 0.000 1.933 285 A HA -0.208 4.112 4.320 0.000 0.000 0.218 285 A C 2.188 179.815 177.584 0.072 0.000 1.175 285 A CA 1.278 53.347 52.037 0.053 0.000 0.628 285 A CB -1.058 17.975 19.000 0.055 0.000 0.814 285 A HN 0.479 nan 8.150 nan 0.000 0.444 286 Y N 0.285 120.568 120.300 -0.028 0.000 2.163 286 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 286 Y C 2.439 178.324 175.900 -0.026 0.000 1.136 286 Y CA 2.021 60.101 58.100 -0.034 0.000 1.147 286 Y CB -0.201 38.218 38.460 -0.068 0.000 0.987 286 Y HN 0.079 nan 8.280 nan 0.000 0.509 287 V N 0.178 120.155 119.914 0.105 0.000 2.255 287 V HA -0.387 3.733 4.120 0.000 0.000 0.247 287 V C 2.432 178.515 176.094 -0.018 0.000 1.051 287 V CA 2.039 64.367 62.300 0.046 0.000 1.018 287 V CB -0.666 31.241 31.823 0.140 0.000 0.641 287 V HN 0.450 nan 8.190 nan 0.000 0.445 288 M N -0.438 119.164 119.600 0.003 0.000 2.073 288 M HA -0.225 4.255 4.480 0.000 0.000 0.258 288 M C 2.231 178.502 176.300 -0.048 0.000 1.070 288 M CA 1.889 57.182 55.300 -0.011 0.000 1.103 288 M CB -1.285 31.318 32.600 0.005 0.000 1.321 288 M HN 0.458 nan 8.290 nan 0.000 0.405 289 E N -0.429 119.723 120.200 -0.080 0.000 2.110 289 E HA -0.187 4.163 4.350 0.000 0.000 0.193 289 E C 1.942 178.452 176.600 -0.149 0.000 0.988 289 E CA 0.820 57.156 56.400 -0.107 0.000 0.804 289 E CB -0.065 29.565 29.700 -0.118 0.000 0.745 289 E HN 0.336 nan 8.360 nan 0.000 0.458 290 K N 0.313 120.574 120.400 -0.231 0.000 2.211 290 K HA -0.035 4.285 4.320 0.000 0.000 0.203 290 K C 1.660 178.193 176.600 -0.111 0.000 1.050 290 K CA 0.795 56.953 56.287 -0.214 0.000 0.945 290 K CB -0.109 32.213 32.500 -0.297 0.000 0.732 290 K HN 0.058 nan 8.250 nan 0.000 0.451 291 A N -0.018 122.752 122.820 -0.083 0.000 2.251 291 A HA 0.321 4.642 4.320 0.000 0.000 0.209 291 A C 1.222 178.780 177.584 -0.043 0.000 1.187 291 A CA 0.798 52.803 52.037 -0.053 0.000 0.823 291 A CB -0.212 18.765 19.000 -0.038 0.000 0.846 291 A HN 0.325 nan 8.150 nan 0.000 0.486 292 G N -1.783 106.989 108.800 -0.047 0.000 2.136 292 G HA2 -0.020 3.940 3.960 0.000 0.000 0.242 292 G HA3 -0.020 3.940 3.960 0.000 0.000 0.242 292 G C 0.629 175.519 174.900 -0.017 0.000 0.989 292 G CA 0.374 45.456 45.100 -0.031 0.000 0.682 292 G HN 1.327 nan 8.290 nan 0.000 0.522 293 G N -1.308 107.481 108.800 -0.017 0.000 2.552 293 G HA2 0.758 4.718 3.960 0.000 0.000 0.318 293 G HA3 0.758 4.718 3.960 0.000 0.000 0.318 293 G C -0.151 174.747 174.900 -0.002 0.000 1.240 293 G CA -0.879 44.221 45.100 -0.000 0.000 1.002 293 G HN 0.345 nan 8.290 nan 0.000 0.493 294 M N -0.201 119.405 119.600 0.010 0.000 2.598 294 M HA 0.631 5.112 4.480 0.000 0.000 0.317 294 M C -0.393 175.911 176.300 0.007 0.000 1.179 294 M CA -0.644 54.659 55.300 0.006 0.000 0.936 294 M CB 2.668 35.275 32.600 0.011 0.000 1.713 294 M HN 0.612 nan 8.290 nan 0.000 0.460 295 A N 1.382 124.203 122.820 0.002 0.000 2.402 295 A HA 0.731 5.051 4.320 0.000 0.000 0.291 295 A C -0.927 176.651 177.584 -0.010 0.000 1.051 295 A CA -0.547 51.492 52.037 0.002 0.000 0.716 295 A CB 1.677 20.688 19.000 0.017 0.000 1.223 295 A HN 0.696 nan 8.150 nan 0.000 0.425 296 T N 0.044 114.578 114.554 -0.035 0.000 2.896 296 T HA 0.568 4.918 4.350 0.000 0.000 0.297 296 T C 1.146 175.800 174.700 -0.075 0.000 1.108 296 T CA 0.492 62.562 62.100 -0.050 0.000 1.004 296 T CB 1.571 70.406 68.868 -0.055 0.000 1.159 296 T HN 1.247 nan 8.240 nan 0.000 0.499 297 T N -0.284 114.225 114.554 -0.075 0.000 3.065 297 T HA 0.414 4.764 4.350 0.000 0.000 0.252 297 T C 1.571 176.169 174.700 -0.169 0.000 1.099 297 T CA 1.242 63.292 62.100 -0.082 0.000 1.063 297 T CB -0.068 68.777 68.868 -0.038 0.000 0.948 297 T HN 1.450 nan 8.240 nan 0.000 0.506 298 G N 1.370 110.017 108.800 -0.255 0.000 2.376 298 G HA2 -0.207 3.753 3.960 0.000 0.000 0.208 298 G HA3 -0.207 3.753 3.960 0.000 0.000 0.208 298 G C 0.976 175.625 174.900 -0.418 0.000 1.032 298 G CA 0.246 44.943 45.100 -0.671 0.000 0.641 298 G HN 0.497 nan 8.290 nan 0.000 0.503 299 K N 0.653 120.977 120.400 -0.126 0.000 2.365 299 K HA 0.261 4.581 4.320 0.000 0.000 0.195 299 K C 0.715 177.323 176.600 0.014 0.000 1.079 299 K CA 0.979 57.283 56.287 0.029 0.000 0.979 299 K CB 0.644 33.197 32.500 0.089 0.000 0.929 299 K HN 0.659 nan 8.250 nan 0.000 0.523 300 E N -0.099 120.095 120.200 -0.010 0.000 2.445 300 E HA 0.424 4.774 4.350 0.000 0.000 0.279 300 E C -1.526 175.070 176.600 -0.007 0.000 1.018 300 E CA -0.950 55.451 56.400 0.001 0.000 0.816 300 E CB 1.163 30.872 29.700 0.013 0.000 1.356 300 E HN -0.063 nan 8.360 nan 0.000 0.462 301 A N 1.172 123.995 122.820 0.004 0.000 2.498 301 A HA 0.246 4.566 4.320 0.000 0.000 0.239 301 A C 1.240 178.831 177.584 0.012 0.000 1.068 301 A CA -0.097 51.945 52.037 0.007 0.000 0.766 301 A CB 0.480 19.491 19.000 0.017 0.000 1.003 301 A HN 0.476 nan 8.150 nan 0.000 0.497 302 V N 2.860 122.781 119.914 0.011 0.000 2.287 302 V HA -0.268 3.852 4.120 0.000 0.000 0.248 302 V C 2.323 178.438 176.094 0.035 0.000 1.053 302 V CA 2.392 64.702 62.300 0.016 0.000 1.027 302 V CB -0.882 30.951 31.823 0.016 0.000 0.646 302 V HN 0.806 nan 8.190 nan 0.000 0.447 303 L N -0.257 120.998 121.223 0.052 0.000 2.456 303 L HA -0.123 4.218 4.340 0.000 0.000 0.224 303 L C 1.837 178.750 176.870 0.071 0.000 1.148 303 L CA 0.939 55.827 54.840 0.080 0.000 0.825 303 L CB -0.553 41.569 42.059 0.103 0.000 0.937 303 L HN 0.343 nan 8.230 nan 0.000 0.450 304 D N -0.629 119.800 120.400 0.048 0.000 2.333 304 D HA 0.037 4.677 4.640 0.000 0.000 0.208 304 D C 0.751 177.070 176.300 0.031 0.000 0.984 304 D CA 0.316 54.340 54.000 0.040 0.000 0.873 304 D CB 0.326 41.145 40.800 0.031 0.000 0.935 304 D HN 0.003 nan 8.370 nan 0.000 0.521 305 V N 3.422 123.351 119.914 0.026 0.000 2.493 305 V HA -0.065 4.055 4.120 0.000 0.000 0.292 305 V C 0.830 176.932 176.094 0.013 0.000 1.016 305 V CA -0.032 62.278 62.300 0.016 0.000 1.097 305 V CB 0.444 32.272 31.823 0.008 0.000 0.947 305 V HN 0.050 nan 8.190 nan 0.000 0.479 306 I N 8.226 128.801 120.570 0.007 0.000 2.363 306 I HA 0.239 4.409 4.170 0.000 0.000 0.292 306 I C -1.751 174.357 176.117 -0.014 0.000 1.075 306 I CA -1.587 59.711 61.300 -0.005 0.000 1.333 306 I CB 0.655 38.652 38.000 -0.004 0.000 1.415 306 I HN 0.427 nan 8.210 nan 0.000 0.502 307 P HA 0.180 nan 4.420 nan 0.000 0.275 307 P C 0.491 177.771 177.300 -0.033 0.000 1.228 307 P CA -0.124 62.955 63.100 -0.035 0.000 0.786 307 P CB 1.043 32.710 31.700 -0.055 0.000 0.927 308 T N -2.955 111.586 114.554 -0.023 0.000 3.010 308 T HA 0.169 4.519 4.350 0.000 0.000 0.257 308 T C 0.117 174.811 174.700 -0.011 0.000 1.020 308 T CA 0.026 62.117 62.100 -0.015 0.000 0.938 308 T CB 0.113 68.978 68.868 -0.005 0.000 1.049 308 T HN 0.395 nan 8.240 nan 0.000 0.522 309 D N 0.865 121.257 120.400 -0.015 0.000 2.990 309 D HA 0.242 4.882 4.640 0.000 0.000 0.227 309 D C 1.094 177.373 176.300 -0.036 0.000 1.249 309 D CA -0.699 53.299 54.000 -0.004 0.000 0.891 309 D CB 2.031 42.844 40.800 0.022 0.000 1.647 309 D HN 0.241 nan 8.370 nan 0.000 0.530 310 I N 0.872 121.400 120.570 -0.070 0.000 2.567 310 I HA -0.098 4.073 4.170 0.000 0.000 0.257 310 I C 0.801 176.753 176.117 -0.275 0.000 1.184 310 I CA 1.013 62.208 61.300 -0.174 0.000 1.451 310 I CB -0.129 37.734 38.000 -0.228 0.000 1.089 310 I HN 0.257 nan 8.210 nan 0.000 0.441 311 H N 2.305 121.404 119.070 0.047 0.000 2.505 311 H HA 0.231 4.787 4.556 0.000 0.000 0.286 311 H C 0.274 175.587 175.328 -0.025 0.000 1.072 311 H CA -0.266 55.814 56.048 0.053 0.000 1.141 311 H CB -0.012 29.793 29.762 0.071 0.000 1.550 311 H HN 0.636 nan 8.280 nan 0.000 0.547 312 Q N 1.238 121.048 119.800 0.016 0.000 2.421 312 Q HA 0.212 4.552 4.340 0.000 0.000 0.255 312 Q C -0.127 175.842 176.000 -0.052 0.000 1.013 312 Q CA -0.252 55.547 55.803 -0.006 0.000 0.895 312 Q CB 1.248 29.978 28.738 -0.013 0.000 1.271 312 Q HN 0.143 nan 8.270 nan 0.000 0.460 313 R N 0.452 120.930 120.500 -0.037 0.000 2.573 313 R HA 0.749 5.089 4.340 0.000 0.000 0.272 313 R C -0.915 175.356 176.300 -0.048 0.000 1.009 313 R CA -0.612 55.453 56.100 -0.059 0.000 1.059 313 R CB 1.481 31.757 30.300 -0.039 0.000 1.112 313 R HN 0.774 nan 8.270 nan 0.000 0.517 314 A N 2.455 125.240 122.820 -0.059 0.000 2.449 314 A HA 0.610 4.930 4.320 0.000 0.000 0.302 314 A C -2.621 174.950 177.584 -0.021 0.000 1.048 314 A CA -1.903 50.114 52.037 -0.033 0.000 0.708 314 A CB 1.784 20.763 19.000 -0.036 0.000 1.274 314 A HN 0.366 nan 8.150 nan 0.000 0.410 315 P HA 0.351 nan 4.420 nan 0.000 0.271 315 P C -0.777 176.517 177.300 -0.010 0.000 1.218 315 P CA -0.126 62.983 63.100 0.015 0.000 0.780 315 P CB 1.075 32.786 31.700 0.018 0.000 0.901 316 V N 4.362 124.272 119.914 -0.006 0.000 2.668 316 V HA 0.520 4.640 4.120 0.000 0.000 0.304 316 V C -1.383 174.655 176.094 -0.094 0.000 1.071 316 V CA -0.593 61.701 62.300 -0.010 0.000 0.894 316 V CB 1.346 33.215 31.823 0.077 0.000 1.008 316 V HN 0.240 nan 8.190 nan 0.000 0.425 317 I N 8.012 128.486 120.570 -0.160 0.000 2.447 317 I HA 0.731 4.901 4.170 0.000 0.000 0.287 317 I C -0.603 175.444 176.117 -0.117 0.000 1.023 317 I CA -0.298 60.830 61.300 -0.287 0.000 1.083 317 I CB 1.725 39.326 38.000 -0.666 0.000 1.245 317 I HN 0.637 nan 8.210 nan 0.000 0.434 318 L N 3.907 125.127 121.223 -0.004 0.000 2.491 318 L HA 1.173 5.513 4.340 0.000 0.000 0.254 318 L C 0.064 176.983 176.870 0.081 0.000 1.048 318 L CA -0.389 54.483 54.840 0.053 0.000 0.855 318 L CB 1.504 43.619 42.059 0.094 0.000 1.466 318 L HN 0.825 nan 8.230 nan 0.000 0.409 319 G N -0.808 108.031 108.800 0.064 0.000 2.265 319 G HA2 0.091 4.052 3.960 0.000 0.000 0.246 319 G HA3 0.091 4.052 3.960 0.000 0.000 0.246 319 G C -0.960 173.978 174.900 0.063 0.000 1.299 319 G CA -0.427 44.718 45.100 0.075 0.000 1.117 319 G HN 0.858 nan 8.290 nan 0.000 0.485 320 S N 3.207 118.956 115.700 0.082 0.000 2.626 320 S HA 0.276 4.747 4.470 0.000 0.000 0.303 320 S C -0.631 174.015 174.600 0.077 0.000 1.256 320 S CA 0.310 58.557 58.200 0.077 0.000 1.069 320 S CB 1.358 64.618 63.200 0.101 0.000 0.807 320 S HN 0.511 nan 8.310 nan 0.000 0.500 321 P HA -0.151 nan 4.420 nan 0.000 0.215 321 P C 0.811 178.152 177.300 0.069 0.000 1.157 321 P CA 1.163 64.293 63.100 0.051 0.000 0.874 321 P CB 0.082 31.803 31.700 0.036 0.000 0.790 322 D N -0.556 119.894 120.400 0.082 0.000 2.182 322 D HA -0.139 4.501 4.640 0.000 0.000 0.201 322 D C 1.712 178.096 176.300 0.140 0.000 0.986 322 D CA 1.019 55.079 54.000 0.101 0.000 0.847 322 D CB -0.570 40.293 40.800 0.104 0.000 0.942 322 D HN 0.210 nan 8.370 nan 0.000 0.467 323 D N -0.374 120.126 120.400 0.167 0.000 2.120 323 D HA -0.058 4.582 4.640 0.000 0.000 0.202 323 D C 2.326 178.721 176.300 0.159 0.000 0.972 323 D CA 0.442 54.582 54.000 0.233 0.000 0.837 323 D CB 0.017 40.994 40.800 0.296 0.000 0.989 323 D HN 0.068 nan 8.370 nan 0.000 0.469 324 V N 1.905 121.873 119.914 0.089 0.000 2.287 324 V HA -0.242 3.878 4.120 0.000 0.000 0.248 324 V C 2.774 178.914 176.094 0.076 0.000 1.053 324 V CA 1.239 63.564 62.300 0.042 0.000 1.027 324 V CB -0.668 31.167 31.823 0.020 0.000 0.646 324 V HN 0.167 nan 8.190 nan 0.000 0.447 325 L N -0.181 121.086 121.223 0.073 0.000 2.043 325 L HA -0.262 4.078 4.340 0.000 0.000 0.212 325 L C 2.669 179.582 176.870 0.072 0.000 1.075 325 L CA 2.213 57.092 54.840 0.064 0.000 0.752 325 L CB -0.588 41.507 42.059 0.059 0.000 0.891 325 L HN 0.451 nan 8.230 nan 0.000 0.432 326 E N -0.128 120.142 120.200 0.116 0.000 2.072 326 E HA -0.265 4.085 4.350 0.000 0.000 0.191 326 E C 2.163 178.839 176.600 0.128 0.000 0.985 326 E CA 1.178 57.672 56.400 0.157 0.000 0.801 326 E CB -0.116 29.735 29.700 0.252 0.000 0.750 326 E HN 0.358 nan 8.360 nan 0.000 0.452 327 F N 1.468 121.301 119.950 -0.194 0.000 2.065 327 F HA -0.247 4.281 4.527 0.000 0.000 0.298 327 F C 1.957 177.654 175.800 -0.172 0.000 1.112 327 F CA 1.641 59.318 58.000 -0.539 0.000 1.212 327 F CB -0.322 38.155 39.000 -0.872 0.000 0.975 327 F HN 0.007 nan 8.300 nan 0.000 0.476 328 L N 0.320 121.465 121.223 -0.131 0.000 2.131 328 L HA -0.238 4.102 4.340 0.000 0.000 0.210 328 L C 2.592 179.416 176.870 -0.077 0.000 1.092 328 L CA 1.778 56.544 54.840 -0.122 0.000 0.759 328 L CB -0.785 41.275 42.059 0.000 0.000 0.903 328 L HN 0.194 nan 8.230 nan 0.000 0.435 329 K N 0.284 120.657 120.400 -0.046 0.000 2.057 329 K HA -0.162 4.158 4.320 0.000 0.000 0.207 329 K C 1.971 178.552 176.600 -0.031 0.000 1.049 329 K CA 1.514 57.791 56.287 -0.016 0.000 0.931 329 K CB 0.002 32.509 32.500 0.012 0.000 0.714 329 K HN 0.105 nan 8.250 nan 0.000 0.440 330 V N 0.753 120.626 119.914 -0.069 0.000 2.343 330 V HA -0.243 3.877 4.120 0.000 0.000 0.247 330 V C 2.144 178.209 176.094 -0.048 0.000 1.051 330 V CA 1.848 64.125 62.300 -0.039 0.000 1.036 330 V CB -0.699 31.101 31.823 -0.038 0.000 0.654 330 V HN 0.367 nan 8.190 nan 0.000 0.451 331 Y N 1.313 121.371 120.300 -0.403 0.000 2.128 331 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 331 Y C 2.566 178.395 175.900 -0.119 0.000 1.154 331 Y CA 2.200 60.096 58.100 -0.340 0.000 1.149 331 Y CB -0.134 38.038 38.460 -0.481 0.000 0.976 331 Y HN 0.353 nan 8.280 nan 0.000 0.505 332 E N -0.110 120.102 120.200 0.020 0.000 2.204 332 E HA -0.228 4.123 4.350 0.000 0.000 0.194 332 E C 2.055 178.615 176.600 -0.068 0.000 0.989 332 E CA 1.098 57.490 56.400 -0.014 0.000 0.824 332 E CB -0.152 29.561 29.700 0.023 0.000 0.756 332 E HN 0.412 nan 8.360 nan 0.000 0.477 333 K N 0.436 120.798 120.400 -0.063 0.000 2.211 333 K HA -0.158 4.162 4.320 0.000 0.000 0.203 333 K C 0.898 177.345 176.600 -0.254 0.000 1.050 333 K CA 1.268 57.474 56.287 -0.133 0.000 0.945 333 K CB 0.055 32.482 32.500 -0.122 0.000 0.732 333 K HN 0.191 nan 8.250 nan 0.000 0.451 334 H N -0.818 118.141 119.070 -0.185 0.000 2.594 334 H HA 0.283 4.839 4.556 0.000 0.000 0.279 334 H C -0.478 174.702 175.328 -0.246 0.000 1.042 334 H CA -0.278 55.651 56.048 -0.198 0.000 1.177 334 H CB 0.944 30.581 29.762 -0.209 0.000 1.524 334 H HN -0.033 nan 8.280 nan 0.000 0.537 335 S N 0.203 115.795 115.700 -0.179 0.000 2.638 335 S HA 0.882 5.352 4.470 0.000 0.000 0.298 335 S C -0.193 174.343 174.600 -0.106 0.000 1.111 335 S CA -0.128 57.956 58.200 -0.193 0.000 1.027 335 S CB 2.010 65.054 63.200 -0.261 0.000 1.064 335 S HN 0.461 nan 8.310 nan 0.000 0.525 336 A N 0.000 122.774 122.820 -0.077 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 0.000 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486