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 2wbd_1_C 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 0.037 0.000 2.045 9 D CA 0.000 54.017 54.000 0.028 0.000 0.868 9 D CB 0.000 40.819 40.800 0.031 0.000 0.688 10 V N 2.702 122.640 119.914 0.039 0.000 2.498 10 V HA 0.552 4.673 4.120 0.001 0.000 0.279 10 V C -0.372 175.767 176.094 0.074 0.000 1.048 10 V CA -0.011 62.318 62.300 0.049 0.000 0.967 10 V CB 1.167 33.014 31.823 0.040 0.000 0.988 10 V HN 0.506 nan 8.190 nan 0.000 0.473 11 N N 2.735 121.494 118.700 0.098 0.000 2.328 11 N HA 0.689 5.429 4.740 0.001 0.000 0.299 11 N C -0.599 175.025 175.510 0.191 0.000 1.179 11 N CA -0.135 53.009 53.050 0.155 0.000 0.793 11 N CB 2.530 41.141 38.487 0.205 0.000 1.366 11 N HN 0.864 nan 8.380 nan 0.000 0.493 12 T N -1.492 113.193 114.554 0.218 0.000 2.888 12 T HA 0.336 4.687 4.350 0.001 0.000 0.288 12 T C 1.044 175.843 174.700 0.165 0.000 1.063 12 T CA -0.642 61.578 62.100 0.201 0.000 1.010 12 T CB 1.070 70.007 68.868 0.115 0.000 1.214 12 T HN 0.164 nan 8.240 nan 0.000 0.533 13 L N 1.242 122.434 121.223 -0.053 0.000 1.989 13 L HA 0.013 4.354 4.340 0.001 0.000 0.211 13 L C 2.609 179.397 176.870 -0.136 0.000 1.071 13 L CA 2.477 57.040 54.840 -0.460 0.000 0.749 13 L CB -1.560 40.156 42.059 -0.572 0.000 0.890 13 L HN 0.991 nan 8.230 nan 0.000 0.431 14 T N -0.591 113.935 114.554 -0.046 0.000 2.746 14 T HA -0.223 4.128 4.350 0.001 0.000 0.267 14 T C 1.983 176.703 174.700 0.033 0.000 1.039 14 T CA 1.610 63.701 62.100 -0.014 0.000 1.142 14 T CB -0.349 68.515 68.868 -0.007 0.000 0.866 14 T HN 0.368 nan 8.240 nan 0.000 0.444 15 R N 0.026 120.570 120.500 0.073 0.000 2.115 15 R HA -0.017 4.324 4.340 0.001 0.000 0.230 15 R C 2.228 178.601 176.300 0.122 0.000 1.111 15 R CA 0.950 57.100 56.100 0.083 0.000 0.976 15 R CB -0.467 29.889 30.300 0.093 0.000 0.870 15 R HN 0.425 nan 8.270 nan 0.000 0.445 16 F N 0.600 120.571 119.950 0.035 0.000 2.102 16 F HA -0.201 4.327 4.527 0.001 0.000 0.298 16 F C 1.925 177.739 175.800 0.022 0.000 1.105 16 F CA 1.571 59.612 58.000 0.069 0.000 1.239 16 F CB -0.218 38.882 39.000 0.167 0.000 0.991 16 F HN -0.183 nan 8.300 nan 0.000 0.474 17 V N 0.644 120.621 119.914 0.105 0.000 2.307 17 V HA -0.329 3.792 4.120 0.001 0.000 0.245 17 V C 2.384 178.432 176.094 -0.077 0.000 1.045 17 V CA 2.242 64.536 62.300 -0.010 0.000 1.024 17 V CB -0.493 31.340 31.823 0.017 0.000 0.651 17 V HN 0.387 nan 8.190 nan 0.000 0.449 18 M N -0.516 119.058 119.600 -0.042 0.000 2.108 18 M HA -0.246 4.234 4.480 0.001 0.000 0.261 18 M C 2.251 178.512 176.300 -0.065 0.000 1.066 18 M CA 2.182 57.456 55.300 -0.043 0.000 1.107 18 M CB -0.502 32.085 32.600 -0.021 0.000 1.356 18 M HN 0.421 nan 8.290 nan 0.000 0.406 19 E N 0.376 120.526 120.200 -0.083 0.000 2.031 19 E HA -0.217 4.134 4.350 0.001 0.000 0.193 19 E C 1.821 178.332 176.600 -0.149 0.000 0.994 19 E CA 1.162 57.500 56.400 -0.102 0.000 0.800 19 E CB 0.103 29.746 29.700 -0.096 0.000 0.752 19 E HN 0.389 nan 8.360 nan 0.000 0.447 20 E N -0.387 119.659 120.200 -0.256 0.000 2.204 20 E HA -0.110 4.241 4.350 0.001 0.000 0.194 20 E C 1.922 178.441 176.600 -0.135 0.000 0.989 20 E CA 0.954 57.205 56.400 -0.248 0.000 0.824 20 E CB -0.188 29.268 29.700 -0.406 0.000 0.756 20 E HN 0.427 nan 8.360 nan 0.000 0.477 21 G N 0.530 109.266 108.800 -0.108 0.000 2.572 21 G HA2 -0.187 3.774 3.960 0.001 0.000 0.216 21 G HA3 -0.187 3.774 3.960 0.001 0.000 0.216 21 G C 1.702 176.577 174.900 -0.041 0.000 1.133 21 G CA -0.036 45.029 45.100 -0.057 0.000 0.791 21 G HN 0.127 nan 8.290 nan 0.000 0.538 22 R N -0.118 120.353 120.500 -0.049 0.000 2.112 22 R HA 0.154 4.495 4.340 0.001 0.000 0.216 22 R C 2.446 178.727 176.300 -0.032 0.000 1.080 22 R CA 0.465 56.545 56.100 -0.034 0.000 0.996 22 R CB -0.089 30.192 30.300 -0.032 0.000 0.902 22 R HN 0.204 nan 8.270 nan 0.000 0.449 23 K N 0.556 120.929 120.400 -0.044 0.000 2.034 23 K HA -0.158 4.163 4.320 0.001 0.000 0.214 23 K C 1.859 178.445 176.600 -0.023 0.000 1.051 23 K CA 1.927 58.192 56.287 -0.037 0.000 0.931 23 K CB -0.146 32.323 32.500 -0.051 0.000 0.715 23 K HN 0.117 nan 8.250 nan 0.000 0.446 24 A N 0.375 123.181 122.820 -0.023 0.000 2.208 24 A HA 0.020 4.340 4.320 0.001 0.000 0.209 24 A C 0.304 177.889 177.584 0.001 0.000 1.161 24 A CA 0.327 52.360 52.037 -0.007 0.000 0.782 24 A CB -0.185 18.814 19.000 -0.001 0.000 0.816 24 A HN 0.372 nan 8.150 nan 0.000 0.477 25 R N -1.538 118.959 120.500 -0.004 0.000 3.641 25 R HA -0.165 4.176 4.340 0.001 0.000 0.286 25 R C 0.771 177.076 176.300 0.009 0.000 1.153 25 R CA 0.193 56.294 56.100 0.001 0.000 0.775 25 R CB -2.313 27.987 30.300 0.001 0.000 1.215 25 R HN 0.643 nan 8.270 nan 0.000 0.474 26 G N -0.461 108.348 108.800 0.015 0.000 2.653 26 G HA2 0.179 4.140 3.960 0.001 0.000 0.265 26 G HA3 0.179 4.140 3.960 0.001 0.000 0.265 26 G C 1.204 176.121 174.900 0.028 0.000 1.237 26 G CA 0.149 45.267 45.100 0.030 0.000 0.946 26 G HN 0.265 nan 8.290 nan 0.000 0.522 27 T N -3.716 110.862 114.554 0.041 0.000 3.035 27 T HA 0.274 4.624 4.350 0.001 0.000 0.268 27 T C 1.823 176.543 174.700 0.033 0.000 1.109 27 T CA 1.188 63.309 62.100 0.035 0.000 1.119 27 T CB -0.014 68.879 68.868 0.041 0.000 0.900 27 T HN 2.131 nan 8.240 nan 0.000 0.503 28 G N 0.827 109.651 108.800 0.039 0.000 2.179 28 G HA2 -0.271 3.690 3.960 0.001 0.000 0.220 28 G HA3 -0.271 3.690 3.960 0.001 0.000 0.220 28 G C 0.590 175.517 174.900 0.044 0.000 0.990 28 G CA 0.508 45.624 45.100 0.026 0.000 0.646 28 G HN 0.554 nan 8.290 nan 0.000 0.517 29 E N -0.455 119.802 120.200 0.095 0.000 2.077 29 E HA -0.040 4.311 4.350 0.001 0.000 0.193 29 E C 2.461 179.132 176.600 0.118 0.000 0.989 29 E CA 1.422 57.910 56.400 0.147 0.000 0.800 29 E CB -0.102 29.736 29.700 0.230 0.000 0.746 29 E HN 0.516 nan 8.360 nan 0.000 0.452 30 L N 0.617 121.881 121.223 0.068 0.000 2.093 30 L HA -0.115 4.226 4.340 0.001 0.000 0.208 30 L C 2.165 178.949 176.870 -0.143 0.000 1.085 30 L CA 1.866 56.573 54.840 -0.221 0.000 0.755 30 L CB -0.730 41.160 42.059 -0.281 0.000 0.904 30 L HN 0.073 nan 8.230 nan 0.000 0.435 31 T N -0.696 113.819 114.554 -0.065 0.000 2.746 31 T HA -0.223 4.128 4.350 0.001 0.000 0.267 31 T C 1.820 176.481 174.700 -0.065 0.000 1.039 31 T CA 1.821 63.884 62.100 -0.063 0.000 1.142 31 T CB -0.137 68.708 68.868 -0.038 0.000 0.866 31 T HN 0.471 nan 8.240 nan 0.000 0.444 32 Q N 0.250 120.027 119.800 -0.037 0.000 2.124 32 Q HA 0.017 4.357 4.340 0.001 0.000 0.202 32 Q C 2.331 178.302 176.000 -0.048 0.000 0.977 32 Q CA 0.997 56.783 55.803 -0.029 0.000 0.850 32 Q CB -0.319 28.423 28.738 0.007 0.000 0.901 32 Q HN 0.441 nan 8.270 nan 0.000 0.429 33 L N 0.326 121.510 121.223 -0.064 0.000 1.989 33 L HA -0.232 4.108 4.340 0.001 0.000 0.211 33 L C 2.079 178.848 176.870 -0.170 0.000 1.071 33 L CA 1.324 56.102 54.840 -0.104 0.000 0.749 33 L CB -0.144 41.822 42.059 -0.156 0.000 0.890 33 L HN 0.261 nan 8.230 nan 0.000 0.431 34 L N -0.248 120.860 121.223 -0.191 0.000 2.056 34 L HA -0.247 4.094 4.340 0.001 0.000 0.207 34 L C 2.344 179.087 176.870 -0.212 0.000 1.078 34 L CA 1.633 56.333 54.840 -0.235 0.000 0.749 34 L CB -0.680 41.262 42.059 -0.195 0.000 0.901 34 L HN 0.438 nan 8.230 nan 0.000 0.433 35 N N -0.230 118.383 118.700 -0.146 0.000 2.061 35 N HA -0.211 4.530 4.740 0.001 0.000 0.193 35 N C 1.839 177.280 175.510 -0.115 0.000 1.030 35 N CA 1.930 54.910 53.050 -0.115 0.000 0.856 35 N CB -0.029 38.414 38.487 -0.075 0.000 1.023 35 N HN 0.107 nan 8.380 nan 0.000 0.424 36 S N -0.374 115.258 115.700 -0.113 0.000 2.399 36 S HA -0.096 4.374 4.470 0.001 0.000 0.231 36 S C 1.644 176.152 174.600 -0.153 0.000 1.022 36 S CA 0.832 58.969 58.200 -0.106 0.000 0.983 36 S CB -0.336 62.813 63.200 -0.084 0.000 0.803 36 S HN 0.371 nan 8.310 nan 0.000 0.480 37 L N 1.268 122.352 121.223 -0.230 0.000 2.095 37 L HA 0.064 4.405 4.340 0.001 0.000 0.204 37 L C 2.460 179.164 176.870 -0.277 0.000 1.080 37 L CA 1.326 55.972 54.840 -0.324 0.000 0.759 37 L CB -1.140 40.612 42.059 -0.512 0.000 0.914 37 L HN 0.481 nan 8.230 nan 0.000 0.439 38 C N -0.704 118.440 119.300 -0.261 0.000 2.398 38 C HA -0.227 4.234 4.460 0.001 0.000 0.276 38 C C 2.644 177.639 174.990 0.008 0.000 1.222 38 C CA 1.891 60.806 59.018 -0.170 0.000 1.746 38 C CB -1.189 26.446 27.740 -0.176 0.000 2.039 38 C HN 0.649 nan 8.230 nan 0.000 0.470 39 T N 0.934 115.472 114.554 -0.027 0.000 2.746 39 T HA -0.054 4.296 4.350 0.001 0.000 0.267 39 T C 2.179 176.877 174.700 -0.003 0.000 1.039 39 T CA 1.871 63.971 62.100 0.000 0.000 1.142 39 T CB -0.602 68.251 68.868 -0.026 0.000 0.866 39 T HN 0.768 nan 8.240 nan 0.000 0.444 40 A N 0.804 123.596 122.820 -0.046 0.000 1.933 40 A HA -0.040 4.281 4.320 0.001 0.000 0.218 40 A C 2.545 180.135 177.584 0.009 0.000 1.175 40 A CA 1.238 53.247 52.037 -0.048 0.000 0.628 40 A CB -0.924 18.008 19.000 -0.112 0.000 0.814 40 A HN 0.365 nan 8.150 nan 0.000 0.444 41 V N 0.095 120.037 119.914 0.046 0.000 2.515 41 V HA -0.221 3.900 4.120 0.001 0.000 0.250 41 V C 2.371 178.622 176.094 0.263 0.000 1.058 41 V CA 2.144 64.556 62.300 0.187 0.000 1.064 41 V CB -0.558 31.358 31.823 0.155 0.000 0.675 41 V HN 0.535 nan 8.190 nan 0.000 0.461 42 K N 0.217 120.736 120.400 0.200 0.000 2.148 42 K HA -0.040 4.280 4.320 0.001 0.000 0.204 42 K C 2.221 178.843 176.600 0.037 0.000 1.050 42 K CA 1.335 57.690 56.287 0.114 0.000 0.942 42 K CB -0.260 32.273 32.500 0.056 0.000 0.724 42 K HN 0.474 nan 8.250 nan 0.000 0.446 43 A N 1.168 123.999 122.820 0.018 0.000 1.970 43 A HA -0.039 4.282 4.320 0.001 0.000 0.216 43 A C 2.026 179.579 177.584 -0.052 0.000 1.170 43 A CA 0.826 52.851 52.037 -0.020 0.000 0.645 43 A CB -0.335 18.652 19.000 -0.022 0.000 0.816 43 A HN 0.112 nan 8.150 nan 0.000 0.447 44 I N -1.050 119.487 120.570 -0.055 0.000 2.133 44 I HA -0.202 3.968 4.170 0.001 0.000 0.238 44 I C 2.792 178.700 176.117 -0.350 0.000 1.074 44 I CA 1.420 62.615 61.300 -0.175 0.000 1.342 44 I CB -0.379 37.536 38.000 -0.142 0.000 1.053 44 I HN 0.367 nan 8.210 nan 0.000 0.404 45 S N 0.023 115.539 115.700 -0.307 0.000 2.380 45 S HA -0.302 4.168 4.470 0.001 0.000 0.229 45 S C 2.275 176.797 174.600 -0.130 0.000 1.043 45 S CA 2.301 60.372 58.200 -0.215 0.000 1.038 45 S CB -0.416 62.880 63.200 0.160 0.000 0.872 45 S HN 0.487 nan 8.310 nan 0.000 0.456 46 S N 0.291 115.939 115.700 -0.086 0.000 2.368 46 S HA 0.014 4.485 4.470 0.001 0.000 0.225 46 S C 2.060 176.617 174.600 -0.072 0.000 1.030 46 S CA 1.427 59.589 58.200 -0.063 0.000 0.999 46 S CB -0.706 62.466 63.200 -0.047 0.000 0.844 46 S HN 0.703 nan 8.310 nan 0.000 0.459 47 A N 0.599 123.361 122.820 -0.096 0.000 1.929 47 A HA 0.072 4.392 4.320 0.001 0.000 0.216 47 A C 2.329 179.855 177.584 -0.096 0.000 1.176 47 A CA 1.480 53.468 52.037 -0.083 0.000 0.628 47 A CB -0.916 18.034 19.000 -0.084 0.000 0.816 47 A HN 0.436 nan 8.150 nan 0.000 0.444 48 V N -0.046 119.767 119.914 -0.169 0.000 2.343 48 V HA -0.212 3.909 4.120 0.001 0.000 0.247 48 V C 2.474 178.521 176.094 -0.079 0.000 1.051 48 V CA 2.171 64.374 62.300 -0.162 0.000 1.036 48 V CB -0.726 30.900 31.823 -0.329 0.000 0.654 48 V HN 0.452 nan 8.190 nan 0.000 0.451 49 R N 0.294 120.754 120.500 -0.066 0.000 2.357 49 R HA 0.035 4.376 4.340 0.001 0.000 0.202 49 R C 0.689 176.979 176.300 -0.016 0.000 1.047 49 R CA 0.149 56.233 56.100 -0.026 0.000 1.034 49 R CB -0.335 29.954 30.300 -0.018 0.000 0.875 49 R HN 0.330 nan 8.270 nan 0.000 0.473 50 K N -1.855 118.534 120.400 -0.018 0.000 3.251 50 K HA -0.161 4.160 4.320 0.001 0.000 0.282 50 K C -0.607 176.002 176.600 0.014 0.000 1.201 50 K CA 0.898 57.188 56.287 0.005 0.000 0.827 50 K CB -2.541 29.968 32.500 0.014 0.000 1.286 50 K HN 0.324 nan 8.250 nan 0.000 0.503 51 A N 0.376 123.196 122.820 0.001 0.000 2.491 51 A HA 0.465 4.786 4.320 0.001 0.000 0.261 51 A C 1.504 179.103 177.584 0.025 0.000 1.101 51 A CA 1.207 53.250 52.037 0.009 0.000 0.772 51 A CB -0.035 18.959 19.000 -0.009 0.000 1.043 51 A HN 1.235 nan 8.150 nan 0.000 0.501 52 G N 1.940 110.776 108.800 0.060 0.000 2.131 52 G HA2 -0.240 3.721 3.960 0.001 0.000 0.223 52 G HA3 -0.240 3.721 3.960 0.001 0.000 0.223 52 G C 0.748 175.737 174.900 0.150 0.000 0.990 52 G CA 0.321 45.484 45.100 0.104 0.000 0.671 52 G HN 1.090 nan 8.290 nan 0.000 0.521 53 I N 0.250 120.899 120.570 0.132 0.000 2.546 53 I HA 0.133 4.303 4.170 0.001 0.000 0.255 53 I C 2.746 179.014 176.117 0.251 0.000 1.163 53 I CA 1.751 63.161 61.300 0.183 0.000 1.457 53 I CB -0.166 37.926 38.000 0.154 0.000 1.092 53 I HN 0.350 nan 8.210 nan 0.000 0.434 54 A N 0.213 123.132 122.820 0.164 0.000 1.948 54 A HA -0.286 4.035 4.320 0.001 0.000 0.220 54 A C 2.117 179.738 177.584 0.062 0.000 1.177 54 A CA 1.740 53.838 52.037 0.100 0.000 0.636 54 A CB -1.068 17.941 19.000 0.014 0.000 0.815 54 A HN 0.580 nan 8.150 nan 0.000 0.449 55 H N -1.065 118.048 119.070 0.071 0.000 2.457 55 H HA 0.019 4.574 4.556 -0.001 0.000 0.294 55 H C 1.810 177.146 175.328 0.014 0.000 1.064 55 H CA 1.087 57.157 56.048 0.036 0.000 1.330 55 H CB -0.014 29.757 29.762 0.016 0.000 1.395 55 H HN 0.296 nan 8.280 nan 0.000 0.541 56 L N -0.024 121.271 121.223 0.121 0.000 2.291 56 L HA -0.148 4.192 4.340 0.001 0.000 0.214 56 L C 0.807 177.536 176.870 -0.236 0.000 1.120 56 L CA 1.266 56.067 54.840 -0.065 0.000 0.799 56 L CB -0.478 41.517 42.059 -0.106 0.000 0.925 56 L HN 0.290 nan 8.230 nan 0.000 0.446 57 Y N -0.572 119.729 120.300 0.003 0.000 2.658 57 Y HA 0.312 4.862 4.550 0.001 0.000 0.276 57 Y C 1.496 177.380 175.900 -0.027 0.000 1.167 57 Y CA 0.353 58.447 58.100 -0.011 0.000 1.230 57 Y CB 0.217 38.670 38.460 -0.012 0.000 1.144 57 Y HN 0.268 nan 8.280 nan 0.000 0.529 58 G N 0.487 109.307 108.800 0.033 0.000 2.132 58 G HA2 -0.314 3.646 3.960 0.001 0.000 0.228 58 G HA3 -0.314 3.646 3.960 0.001 0.000 0.228 58 G C 1.112 175.993 174.900 -0.032 0.000 1.000 58 G CA 0.427 45.527 45.100 -0.001 0.000 0.693 58 G HN 0.546 nan 8.290 nan 0.000 0.515 59 I N -0.114 120.406 120.570 -0.083 0.000 2.423 59 I HA 0.013 4.183 4.170 0.001 0.000 0.254 59 I C 2.302 178.333 176.117 -0.144 0.000 1.151 59 I CA 2.036 63.253 61.300 -0.139 0.000 1.421 59 I CB 0.011 37.873 38.000 -0.231 0.000 1.079 59 I HN 0.444 nan 8.210 nan 0.000 0.431 60 A N 0.350 123.084 122.820 -0.143 0.000 2.500 60 A HA 0.482 4.802 4.320 0.001 0.000 0.267 60 A C 1.010 178.582 177.584 -0.021 0.000 1.290 60 A CA 0.341 52.340 52.037 -0.063 0.000 0.928 60 A CB -0.596 18.396 19.000 -0.013 0.000 1.066 60 A HN 0.536 nan 8.150 nan 0.000 0.516 73 L N 2.723 123.944 121.223 -0.003 0.000 2.044 73 L HA -0.036 4.304 4.340 0.001 0.000 0.205 73 L C 1.556 178.423 176.870 -0.004 0.000 1.075 73 L CA 2.524 57.358 54.840 -0.010 0.000 0.747 73 L CB -0.368 41.683 42.059 -0.013 0.000 0.903 73 L HN 0.955 nan 8.230 nan 0.000 0.435 74 D N -1.390 119.014 120.400 0.006 0.000 2.149 74 D HA -0.178 4.463 4.640 0.001 0.000 0.198 74 D C 2.034 178.346 176.300 0.020 0.000 0.990 74 D CA 1.588 55.599 54.000 0.017 0.000 0.839 74 D CB -0.938 39.872 40.800 0.017 0.000 0.948 74 D HN 0.243 nan 8.370 nan 0.000 0.460 75 V N 0.344 120.265 119.914 0.012 0.000 2.307 75 V HA -0.182 3.938 4.120 0.001 0.000 0.245 75 V C 2.573 178.677 176.094 0.017 0.000 1.045 75 V CA 1.306 63.615 62.300 0.014 0.000 1.024 75 V CB -0.616 31.210 31.823 0.006 0.000 0.651 75 V HN 0.168 nan 8.190 nan 0.000 0.449 76 L N 0.359 121.586 121.223 0.006 0.000 2.042 76 L HA -0.155 4.185 4.340 0.001 0.000 0.210 76 L C 2.514 179.386 176.870 0.004 0.000 1.076 76 L CA 2.310 57.150 54.840 -0.000 0.000 0.749 76 L CB -0.795 41.256 42.059 -0.013 0.000 0.893 76 L HN 0.332 nan 8.230 nan 0.000 0.432 77 S N -0.412 115.293 115.700 0.008 0.000 2.383 77 S HA -0.169 4.301 4.470 0.001 0.000 0.227 77 S C 1.766 176.401 174.600 0.058 0.000 1.026 77 S CA 1.256 59.468 58.200 0.019 0.000 0.981 77 S CB -0.619 62.597 63.200 0.027 0.000 0.818 77 S HN 0.585 nan 8.310 nan 0.000 0.472 78 N N 1.887 120.639 118.700 0.086 0.000 2.039 78 N HA -0.130 4.611 4.740 0.001 0.000 0.193 78 N C 1.133 176.712 175.510 0.115 0.000 1.044 78 N CA 1.690 54.832 53.050 0.153 0.000 0.847 78 N CB -0.386 38.168 38.487 0.112 0.000 1.030 78 N HN 0.157 nan 8.380 nan 0.000 0.422 79 D N 0.169 120.606 120.400 0.062 0.000 2.158 79 D HA -0.149 4.492 4.640 0.001 0.000 0.197 79 D C 2.037 178.346 176.300 0.016 0.000 0.995 79 D CA 0.670 54.694 54.000 0.040 0.000 0.846 79 D CB -0.316 40.497 40.800 0.021 0.000 0.941 79 D HN 0.349 nan 8.370 nan 0.000 0.456 80 L N 0.254 121.477 121.223 0.000 0.000 2.017 80 L HA -0.153 4.188 4.340 0.001 0.000 0.208 80 L C 2.559 179.388 176.870 -0.068 0.000 1.073 80 L CA 0.706 55.529 54.840 -0.028 0.000 0.745 80 L CB -0.276 41.764 42.059 -0.030 0.000 0.894 80 L HN -0.048 nan 8.230 nan 0.000 0.432 81 V N -0.854 118.996 119.914 -0.106 0.000 2.270 81 V HA -0.282 3.839 4.120 0.001 0.000 0.245 81 V C 2.578 178.523 176.094 -0.249 0.000 1.043 81 V CA 1.407 63.536 62.300 -0.286 0.000 1.014 81 V CB -0.428 31.042 31.823 -0.589 0.000 0.645 81 V HN 0.321 nan 8.190 nan 0.000 0.447 82 M N 0.508 120.064 119.600 -0.074 0.000 2.110 82 M HA -0.260 4.221 4.480 0.001 0.000 0.257 82 M C 2.191 178.492 176.300 0.002 0.000 1.071 82 M CA 2.438 57.766 55.300 0.048 0.000 1.096 82 M CB -1.753 30.927 32.600 0.134 0.000 1.300 82 M HN 0.504 nan 8.290 nan 0.000 0.411 83 N N -0.068 118.630 118.700 -0.003 0.000 2.120 83 N HA -0.124 4.616 4.740 0.001 0.000 0.188 83 N C 1.564 177.066 175.510 -0.012 0.000 1.024 83 N CA 1.454 54.503 53.050 -0.002 0.000 0.852 83 N CB 0.014 38.501 38.487 0.001 0.000 1.003 83 N HN 0.136 nan 8.380 nan 0.000 0.424 84 M N 0.026 119.602 119.600 -0.042 0.000 2.117 84 M HA -0.056 4.424 4.480 0.001 0.000 0.262 84 M C 2.019 178.292 176.300 -0.045 0.000 1.065 84 M CA 1.035 56.307 55.300 -0.048 0.000 1.114 84 M CB -1.073 31.477 32.600 -0.082 0.000 1.361 84 M HN 0.264 nan 8.290 nan 0.000 0.408 85 L N -0.513 120.664 121.223 -0.076 0.000 2.093 85 L HA -0.215 4.125 4.340 0.001 0.000 0.208 85 L C 2.477 179.346 176.870 -0.002 0.000 1.085 85 L CA 1.123 55.927 54.840 -0.061 0.000 0.755 85 L CB -0.456 41.542 42.059 -0.101 0.000 0.904 85 L HN 0.313 nan 8.230 nan 0.000 0.435 86 K N -0.099 120.303 120.400 0.002 0.000 2.025 86 K HA -0.126 4.195 4.320 0.001 0.000 0.207 86 K C 2.088 178.690 176.600 0.003 0.000 1.049 86 K CA 1.764 58.046 56.287 -0.007 0.000 0.933 86 K CB -0.101 32.392 32.500 -0.012 0.000 0.714 86 K HN 0.317 nan 8.250 nan 0.000 0.438 87 S N 0.185 115.928 115.700 0.072 0.000 2.593 87 S HA -0.028 4.442 4.470 0.001 0.000 0.217 87 S C 1.674 176.460 174.600 0.309 0.000 0.966 87 S CA 0.612 58.937 58.200 0.208 0.000 0.914 87 S CB 0.046 63.331 63.200 0.141 0.000 0.776 87 S HN 0.228 nan 8.310 nan 0.000 0.523 88 S N 0.573 116.386 115.700 0.189 0.000 2.515 88 S HA 0.087 4.557 4.470 0.001 0.000 0.231 88 S C 0.690 175.478 174.600 0.314 0.000 0.987 88 S CA 0.068 58.368 58.200 0.166 0.000 0.936 88 S CB -1.115 62.125 63.200 0.067 0.000 0.766 88 S HN 0.435 nan 8.310 nan 0.000 0.528 89 F N -0.264 119.692 119.950 0.011 0.000 2.973 89 F HA -0.292 4.235 4.527 0.001 0.000 0.299 89 F C 1.440 177.265 175.800 0.043 0.000 0.737 89 F CA 0.133 58.146 58.000 0.022 0.000 1.151 89 F CB -1.694 37.315 39.000 0.016 0.000 1.440 89 F HN 0.426 nan 8.300 nan 0.000 0.367 90 A N -0.785 122.143 122.820 0.181 0.000 2.430 90 A HA 0.502 4.823 4.320 0.001 0.000 0.243 90 A C 1.013 178.715 177.584 0.197 0.000 1.254 90 A CA 0.912 53.067 52.037 0.196 0.000 0.914 90 A CB -0.027 19.086 19.000 0.188 0.000 0.998 90 A HN 0.442 nan 8.150 nan 0.000 0.515 91 T N -4.506 110.114 114.554 0.111 0.000 2.906 91 T HA 0.465 4.816 4.350 0.001 0.000 0.295 91 T C 0.523 175.251 174.700 0.047 0.000 1.075 91 T CA -0.029 62.134 62.100 0.105 0.000 1.005 91 T CB 1.402 70.328 68.868 0.098 0.000 1.136 91 T HN 0.598 nan 8.240 nan 0.000 0.498 92 C N 0.376 119.709 119.300 0.055 0.000 2.854 92 C HA 0.642 5.102 4.460 0.001 0.000 0.524 92 C C 0.158 175.169 174.990 0.035 0.000 1.332 92 C CA -0.321 58.710 59.018 0.023 0.000 2.553 92 C CB -0.505 27.241 27.740 0.009 0.000 3.360 92 C HN 0.674 nan 8.230 nan 0.000 0.541 93 V N 2.649 122.601 119.914 0.062 0.000 2.487 93 V HA 0.584 4.705 4.120 0.001 0.000 0.298 93 V C -0.870 175.290 176.094 0.110 0.000 1.028 93 V CA -0.120 62.220 62.300 0.066 0.000 0.860 93 V CB 1.673 33.525 31.823 0.047 0.000 0.991 93 V HN 0.408 nan 8.190 nan 0.000 0.427 94 L N 5.356 126.647 121.223 0.112 0.000 2.349 94 L HA 0.700 5.041 4.340 0.001 0.000 0.278 94 L C -0.773 176.140 176.870 0.071 0.000 0.996 94 L CA -0.762 54.183 54.840 0.174 0.000 0.825 94 L CB 2.046 44.258 42.059 0.254 0.000 1.243 94 L HN 0.333 nan 8.230 nan 0.000 0.412 95 V N 1.795 121.720 119.914 0.018 0.000 2.417 95 V HA 0.546 4.667 4.120 0.001 0.000 0.291 95 V C -0.081 175.699 176.094 -0.524 0.000 1.024 95 V CA -0.306 61.918 62.300 -0.126 0.000 0.861 95 V CB 1.743 33.566 31.823 0.001 0.000 0.985 95 V HN 0.804 nan 8.190 nan 0.000 0.436 96 S N 2.171 117.510 115.700 -0.602 0.000 2.568 96 S HA 0.382 4.853 4.470 0.001 0.000 0.293 96 S C 0.765 174.970 174.600 -0.659 0.000 1.089 96 S CA -0.538 57.069 58.200 -0.989 0.000 0.945 96 S CB 2.058 64.745 63.200 -0.855 0.000 1.077 96 S HN 0.830 nan 8.310 nan 0.000 0.485 97 E N 1.413 121.061 120.200 -0.920 0.000 2.118 97 E HA -0.145 4.206 4.350 0.001 0.000 0.195 97 E C 0.914 177.325 176.600 -0.314 0.000 0.992 97 E CA 1.264 57.263 56.400 -0.668 0.000 0.804 97 E CB 0.087 29.483 29.700 -0.505 0.000 0.741 97 E HN 0.629 nan 8.360 nan 0.000 0.458 98 E N 0.734 120.784 120.200 -0.249 0.000 2.274 98 E HA -0.029 4.321 4.350 0.001 0.000 0.194 98 E C 0.102 176.633 176.600 -0.116 0.000 0.996 98 E CA 0.550 56.865 56.400 -0.142 0.000 0.840 98 E CB 0.013 29.668 29.700 -0.075 0.000 0.772 98 E HN 0.267 nan 8.360 nan 0.000 0.491 99 D N 0.430 120.768 120.400 -0.105 0.000 2.256 99 D HA 0.104 4.745 4.640 0.001 0.000 0.246 99 D C 0.801 177.119 176.300 0.030 0.000 1.042 99 D CA -0.318 53.660 54.000 -0.037 0.000 0.841 99 D CB 2.312 43.104 40.800 -0.013 0.000 1.223 99 D HN -0.157 nan 8.370 nan 0.000 0.470 100 K N 0.904 121.279 120.400 -0.040 0.000 2.025 100 K HA -0.070 4.251 4.320 0.001 0.000 0.207 100 K C 0.371 176.873 176.600 -0.164 0.000 1.049 100 K CA 0.965 57.163 56.287 -0.149 0.000 0.933 100 K CB 0.298 32.586 32.500 -0.355 0.000 0.714 100 K HN 0.468 nan 8.250 nan 0.000 0.438 101 H N -0.937 118.197 119.070 0.106 0.000 2.567 101 H HA 0.334 4.891 4.556 0.001 0.000 0.345 101 H C -0.664 174.676 175.328 0.020 0.000 1.169 101 H CA -0.645 55.434 56.048 0.051 0.000 1.227 101 H CB 1.578 31.357 29.762 0.029 0.000 1.607 101 H HN 0.214 nan 8.280 nan 0.000 0.534 102 A N 2.536 125.425 122.820 0.115 0.000 2.498 102 A HA 0.162 4.483 4.320 0.001 0.000 0.239 102 A C 0.287 177.909 177.584 0.064 0.000 1.068 102 A CA -0.183 51.882 52.037 0.047 0.000 0.766 102 A CB -0.239 18.775 19.000 0.024 0.000 1.003 102 A HN 0.438 nan 8.150 nan 0.000 0.497 103 I N 3.493 124.093 120.570 0.051 0.000 2.342 103 I HA 0.177 4.348 4.170 0.001 0.000 0.291 103 I C -0.126 176.017 176.117 0.044 0.000 1.010 103 I CA -0.402 60.930 61.300 0.053 0.000 1.308 103 I CB 0.935 38.974 38.000 0.065 0.000 1.400 103 I HN 0.342 nan 8.210 nan 0.000 0.488 104 I N 7.259 127.846 120.570 0.027 0.000 2.307 104 I HA 0.194 4.364 4.170 0.001 0.000 0.289 104 I C 0.394 176.512 176.117 0.002 0.000 1.021 104 I CA -0.701 60.606 61.300 0.013 0.000 1.224 104 I CB 0.909 38.909 38.000 0.001 0.000 1.376 104 I HN 0.103 nan 8.210 nan 0.000 0.470 105 V N 6.895 126.808 119.914 -0.002 0.000 2.694 105 V HA -0.072 4.049 4.120 0.001 0.000 0.306 105 V C 1.157 177.221 176.094 -0.050 0.000 1.054 105 V CA -0.430 61.853 62.300 -0.028 0.000 1.161 105 V CB -0.143 31.655 31.823 -0.042 0.000 0.916 105 V HN 0.864 nan 8.190 nan 0.000 0.490 106 E N 6.413 126.576 120.200 -0.063 0.000 2.437 106 E HA -0.008 4.343 4.350 0.001 0.000 0.263 106 E C -1.968 174.578 176.600 -0.091 0.000 1.030 106 E CA -1.097 55.263 56.400 -0.066 0.000 0.934 106 E CB 0.190 29.852 29.700 -0.064 0.000 0.943 106 E HN 0.390 nan 8.360 nan 0.000 0.444 107 P HA -0.202 nan 4.420 nan 0.000 0.215 107 P C 0.845 178.088 177.300 -0.095 0.000 1.157 107 P CA 1.195 64.256 63.100 -0.065 0.000 0.868 107 P CB 0.138 31.814 31.700 -0.039 0.000 0.788 108 E N -0.079 120.061 120.200 -0.099 0.000 2.209 108 E HA -0.145 4.205 4.350 0.001 0.000 0.196 108 E C 1.359 177.770 176.600 -0.314 0.000 0.993 108 E CA 1.105 57.440 56.400 -0.108 0.000 0.819 108 E CB -0.557 29.115 29.700 -0.046 0.000 0.745 108 E HN 0.425 nan 8.360 nan 0.000 0.477 109 K N 0.319 120.436 120.400 -0.471 0.000 2.358 109 K HA 0.161 4.482 4.320 0.001 0.000 0.197 109 K C 0.438 176.719 176.600 -0.531 0.000 1.025 109 K CA -0.248 55.473 56.287 -0.944 0.000 1.104 109 K CB 0.698 32.754 32.500 -0.740 0.000 0.855 109 K HN -0.078 nan 8.250 nan 0.000 0.531 110 R N 0.964 121.307 120.500 -0.262 0.000 2.537 110 R HA 0.109 4.450 4.340 0.001 0.000 0.280 110 R C 0.500 176.766 176.300 -0.057 0.000 1.058 110 R CA 0.151 56.179 56.100 -0.121 0.000 1.057 110 R CB 0.771 31.028 30.300 -0.072 0.000 0.973 110 R HN 0.174 nan 8.270 nan 0.000 0.438 111 G N 0.581 109.375 108.800 -0.010 0.000 3.176 111 G HA2 0.186 4.146 3.960 0.001 0.000 0.272 111 G HA3 0.186 4.146 3.960 0.001 0.000 0.272 111 G C -0.255 174.643 174.900 -0.002 0.000 1.349 111 G CA -0.597 44.523 45.100 0.034 0.000 0.953 111 G HN 0.608 nan 8.290 nan 0.000 0.559 112 K N -1.318 119.050 120.400 -0.053 0.000 2.361 112 K HA 0.208 4.529 4.320 0.001 0.000 0.194 112 K C -0.630 175.801 176.600 -0.281 0.000 1.032 112 K CA 0.105 56.267 56.287 -0.208 0.000 1.048 112 K CB 0.150 32.465 32.500 -0.310 0.000 0.842 112 K HN 0.335 nan 8.250 nan 0.000 0.526 113 Y N 1.267 121.596 120.300 0.049 0.000 2.352 113 Y HA 0.333 4.884 4.550 0.001 0.000 0.326 113 Y C 0.048 175.999 175.900 0.085 0.000 1.166 113 Y CA -1.125 57.016 58.100 0.068 0.000 1.182 113 Y CB 1.778 40.272 38.460 0.057 0.000 1.216 113 Y HN -0.305 nan 8.280 nan 0.000 0.474 114 V N 3.836 123.930 119.914 0.299 0.000 2.435 114 V HA 0.474 4.595 4.120 0.001 0.000 0.290 114 V C -0.653 175.625 176.094 0.308 0.000 1.030 114 V CA -0.875 61.575 62.300 0.249 0.000 0.881 114 V CB 1.476 33.418 31.823 0.198 0.000 0.983 114 V HN 0.499 nan 8.190 nan 0.000 0.445 115 V N 3.825 123.905 119.914 0.277 0.000 2.444 115 V HA 0.384 4.505 4.120 0.001 0.000 0.294 115 V C -0.252 176.078 176.094 0.394 0.000 1.022 115 V CA -0.443 62.046 62.300 0.315 0.000 0.850 115 V CB 1.654 33.630 31.823 0.254 0.000 0.992 115 V HN 0.992 nan 8.190 nan 0.000 0.426 116 C N 6.358 125.896 119.300 0.397 0.000 2.329 116 C HA 0.899 5.359 4.460 0.001 0.000 0.329 116 C C -0.280 174.983 174.990 0.455 0.000 1.275 116 C CA -0.818 58.412 59.018 0.354 0.000 1.726 116 C CB -0.209 27.744 27.740 0.355 0.000 2.291 116 C HN 0.855 nan 8.230 nan 0.000 0.514 117 F N 0.346 120.397 119.950 0.169 0.000 2.665 117 F HA 0.588 5.116 4.527 0.001 0.000 0.308 117 F C -1.218 174.513 175.800 -0.115 0.000 1.112 117 F CA -1.025 57.044 58.000 0.114 0.000 0.972 117 F CB 0.975 40.049 39.000 0.123 0.000 1.295 117 F HN 0.347 nan 8.300 nan 0.000 0.440 118 D N 4.289 124.773 120.400 0.140 0.000 2.392 118 D HA 0.397 5.038 4.640 0.001 0.000 0.228 118 D C -1.897 174.555 176.300 0.254 0.000 1.074 118 D CA -2.595 51.425 54.000 0.032 0.000 0.838 118 D CB 2.167 43.023 40.800 0.093 0.000 1.067 118 D HN 0.318 nan 8.370 nan 0.000 0.511 119 P HA 0.002 nan 4.420 nan 0.000 0.222 119 P C 0.329 177.755 177.300 0.210 0.000 1.153 119 P CA 0.202 63.482 63.100 0.299 0.000 0.798 119 P CB 0.851 32.731 31.700 0.300 0.000 0.796 120 L N 0.209 121.527 121.223 0.157 0.000 2.492 120 L HA 0.406 4.747 4.340 0.001 0.000 0.259 120 L C -1.076 175.864 176.870 0.117 0.000 1.229 120 L CA -0.896 54.034 54.840 0.150 0.000 0.903 120 L CB 0.593 42.710 42.059 0.096 0.000 1.114 120 L HN -0.311 nan 8.230 nan 0.000 0.494 121 D N 1.770 122.246 120.400 0.128 0.000 2.382 121 D HA 0.507 5.148 4.640 0.001 0.000 0.245 121 D C 1.302 177.648 176.300 0.077 0.000 1.120 121 D CA 1.625 55.681 54.000 0.093 0.000 0.890 121 D CB 1.012 41.864 40.800 0.087 0.000 1.201 121 D HN 0.766 nan 8.370 nan 0.000 0.433 122 G N 1.729 110.566 108.800 0.062 0.000 2.199 122 G HA2 -0.360 3.601 3.960 0.001 0.000 0.254 122 G HA3 -0.360 3.601 3.960 0.001 0.000 0.254 122 G C 1.165 176.096 174.900 0.052 0.000 0.982 122 G CA 0.808 45.938 45.100 0.050 0.000 0.632 122 G HN 0.794 nan 8.290 nan 0.000 0.529 123 S N 0.625 116.359 115.700 0.056 0.000 2.547 123 S HA 0.071 4.542 4.470 0.001 0.000 0.235 123 S C 2.405 177.028 174.600 0.039 0.000 0.980 123 S CA 1.689 59.917 58.200 0.047 0.000 0.941 123 S CB -0.182 63.045 63.200 0.044 0.000 0.763 123 S HN 1.733 nan 8.310 nan 0.000 0.532 124 S N 1.943 117.669 115.700 0.042 0.000 2.406 124 S HA -0.011 4.459 4.470 0.001 0.000 0.228 124 S C 1.518 176.143 174.600 0.041 0.000 1.020 124 S CA 1.029 59.254 58.200 0.041 0.000 0.965 124 S CB -0.972 62.256 63.200 0.047 0.000 0.798 124 S HN 0.738 nan 8.310 nan 0.000 0.488 125 N N 0.404 119.130 118.700 0.044 0.000 2.398 125 N HA 0.300 5.040 4.740 0.001 0.000 0.188 125 N C 1.242 176.772 175.510 0.033 0.000 1.122 125 N CA 0.085 53.159 53.050 0.039 0.000 0.866 125 N CB -0.108 38.402 38.487 0.039 0.000 0.970 125 N HN 0.426 nan 8.380 nan 0.000 0.462 126 I N 0.737 121.326 120.570 0.032 0.000 3.083 126 I HA -0.197 3.974 4.170 0.001 0.000 0.273 126 I C 0.893 177.026 176.117 0.026 0.000 1.297 126 I CA 0.894 62.212 61.300 0.029 0.000 1.452 126 I CB 0.004 38.022 38.000 0.029 0.000 1.078 126 I HN 0.178 nan 8.210 nan 0.000 0.484 127 D N 0.632 121.048 120.400 0.027 0.000 2.182 127 D HA -0.195 4.446 4.640 0.001 0.000 0.201 127 D C 1.841 178.154 176.300 0.022 0.000 0.986 127 D CA 1.542 55.557 54.000 0.026 0.000 0.847 127 D CB -0.122 40.694 40.800 0.026 0.000 0.942 127 D HN 0.558 nan 8.370 nan 0.000 0.467 128 C N -0.130 119.183 119.300 0.021 0.000 2.525 128 C HA 0.463 4.923 4.460 0.001 0.000 0.313 128 C C 1.347 176.347 174.990 0.017 0.000 1.311 128 C CA -0.678 58.351 59.018 0.018 0.000 1.725 128 C CB -1.581 26.171 27.740 0.019 0.000 1.926 128 C HN 0.336 nan 8.230 nan 0.000 0.595 129 L N -0.693 120.542 121.223 0.019 0.000 3.839 129 L HA -0.172 4.168 4.340 0.001 0.000 0.416 129 L C 0.712 177.595 176.870 0.022 0.000 1.195 129 L CA 0.346 55.198 54.840 0.019 0.000 0.946 129 L CB -2.209 39.859 42.059 0.014 0.000 1.891 129 L HN 0.538 nan 8.230 nan 0.000 0.963 130 V N 0.679 120.607 119.914 0.022 0.000 2.872 130 V HA 0.101 4.222 4.120 0.001 0.000 0.307 130 V C 1.380 177.491 176.094 0.028 0.000 1.072 130 V CA 0.589 62.900 62.300 0.018 0.000 1.148 130 V CB 1.573 33.404 31.823 0.012 0.000 0.954 130 V HN 0.400 nan 8.190 nan 0.000 0.490 131 S N 4.496 120.209 115.700 0.022 0.000 2.571 131 S HA 0.220 4.690 4.470 0.001 0.000 0.298 131 S C -0.173 174.456 174.600 0.049 0.000 1.280 131 S CA 0.384 58.603 58.200 0.033 0.000 1.052 131 S CB 0.399 63.597 63.200 -0.003 0.000 0.799 131 S HN 1.215 nan 8.310 nan 0.000 0.501 132 V N 0.033 120.014 119.914 0.113 0.000 3.158 132 V HA 1.115 5.235 4.120 0.001 0.000 0.311 132 V C 0.217 176.445 176.094 0.222 0.000 1.181 132 V CA -0.328 62.065 62.300 0.155 0.000 1.054 132 V CB 1.752 33.678 31.823 0.172 0.000 1.085 132 V HN 1.041 nan 8.190 nan 0.000 0.446 133 G N -0.620 108.316 108.800 0.227 0.000 2.550 133 G HA2 0.626 4.587 3.960 0.001 0.000 0.293 133 G HA3 0.626 4.587 3.960 0.001 0.000 0.293 133 G C -1.293 173.733 174.900 0.211 0.000 1.402 133 G CA -0.162 44.987 45.100 0.082 0.000 0.784 133 G HN 0.952 nan 8.290 nan 0.000 0.482 134 T N 0.595 115.246 114.554 0.161 0.000 2.848 134 T HA 0.651 5.001 4.350 0.001 0.000 0.285 134 T C -0.401 174.471 174.700 0.287 0.000 0.995 134 T CA -0.135 62.120 62.100 0.259 0.000 0.970 134 T CB 1.189 70.231 68.868 0.290 0.000 0.976 134 T HN 0.476 nan 8.240 nan 0.000 0.441 135 I N 3.917 124.668 120.570 0.302 0.000 2.509 135 I HA 0.710 4.880 4.170 0.001 0.000 0.293 135 I C -0.909 175.439 176.117 0.386 0.000 1.020 135 I CA -1.193 60.274 61.300 0.279 0.000 1.088 135 I CB 1.573 39.675 38.000 0.171 0.000 1.267 135 I HN 0.626 nan 8.210 nan 0.000 0.430 136 F N 2.509 122.554 119.950 0.159 0.000 2.601 136 F HA 0.953 5.481 4.527 0.002 0.000 0.309 136 F C -0.334 175.507 175.800 0.068 0.000 1.089 136 F CA -1.063 57.024 58.000 0.144 0.000 0.940 136 F CB 1.538 40.573 39.000 0.057 0.000 1.273 136 F HN 0.441 nan 8.300 nan 0.000 0.450 137 G N 2.505 111.401 108.800 0.161 0.000 2.617 137 G HA2 0.690 4.651 3.960 0.001 0.000 0.306 137 G HA3 0.690 4.651 3.960 0.001 0.000 0.306 137 G C -1.821 173.068 174.900 -0.018 0.000 1.360 137 G CA -0.987 44.069 45.100 -0.074 0.000 0.983 137 G HN 0.764 nan 8.290 nan 0.000 0.496 138 I N 1.179 121.637 120.570 -0.187 0.000 2.404 138 I HA 0.422 4.592 4.170 0.001 0.000 0.293 138 I C -1.023 174.939 176.117 -0.258 0.000 0.992 138 I CA -0.809 60.436 61.300 -0.093 0.000 1.149 138 I CB 1.736 39.691 38.000 -0.075 0.000 1.315 138 I HN 0.373 nan 8.210 nan 0.000 0.446 139 Y N 4.148 124.530 120.300 0.138 0.000 2.468 139 Y HA 0.516 5.067 4.550 0.001 0.000 0.342 139 Y C 0.252 176.312 175.900 0.265 0.000 1.021 139 Y CA -0.869 57.318 58.100 0.144 0.000 1.079 139 Y CB 1.437 39.945 38.460 0.079 0.000 1.226 139 Y HN 0.394 nan 8.280 nan 0.000 0.460 140 R N 2.810 123.520 120.500 0.351 0.000 2.340 140 R HA 0.123 4.464 4.340 0.001 0.000 0.300 140 R C -0.265 176.078 176.300 0.073 0.000 1.069 140 R CA -0.532 55.624 56.100 0.094 0.000 0.984 140 R CB 0.712 31.023 30.300 0.017 0.000 1.003 140 R HN 0.782 nan 8.270 nan 0.000 0.459 141 K N 3.642 124.035 120.400 -0.010 0.000 2.472 141 K HA -0.125 4.196 4.320 0.001 0.000 0.280 141 K C 0.552 177.140 176.600 -0.019 0.000 1.028 141 K CA 0.325 56.607 56.287 -0.007 0.000 1.045 141 K CB 0.723 33.205 32.500 -0.030 0.000 0.902 141 K HN 0.360 nan 8.250 nan 0.000 0.478 142 K N 2.291 122.684 120.400 -0.011 0.000 2.078 142 K HA 0.035 4.356 4.320 0.001 0.000 0.203 142 K C 0.478 177.068 176.600 -0.018 0.000 1.043 142 K CA 0.642 56.922 56.287 -0.011 0.000 0.960 142 K CB -0.002 32.491 32.500 -0.012 0.000 0.761 142 K HN 0.556 nan 8.250 nan 0.000 0.448 143 S N -0.571 115.116 115.700 -0.023 0.000 2.593 143 S HA 0.047 4.517 4.470 0.001 0.000 0.269 143 S C 0.919 175.506 174.600 -0.021 0.000 1.334 143 S CA 0.165 58.352 58.200 -0.021 0.000 1.015 143 S CB 0.889 64.075 63.200 -0.023 0.000 0.912 143 S HN 0.504 nan 8.310 nan 0.000 0.541 144 T N 0.076 114.619 114.554 -0.018 0.000 3.086 144 T HA 0.210 4.560 4.350 0.001 0.000 0.250 144 T C 0.103 174.793 174.700 -0.017 0.000 1.074 144 T CA -0.365 61.725 62.100 -0.018 0.000 0.988 144 T CB -0.273 68.586 68.868 -0.015 0.000 0.988 144 T HN 0.483 nan 8.240 nan 0.000 0.530 145 D N 2.269 122.659 120.400 -0.017 0.000 2.346 145 D HA 0.216 4.857 4.640 0.001 0.000 0.236 145 D C 0.468 176.757 176.300 -0.017 0.000 1.259 145 D CA -0.005 53.985 54.000 -0.016 0.000 0.898 145 D CB 0.300 41.090 40.800 -0.017 0.000 1.178 145 D HN 0.252 nan 8.370 nan 0.000 0.457 146 E N 0.838 121.028 120.200 -0.016 0.000 2.442 146 E HA 0.100 4.451 4.350 0.001 0.000 0.262 146 E C -2.168 174.422 176.600 -0.017 0.000 1.004 146 E CA -1.071 55.319 56.400 -0.016 0.000 0.928 146 E CB 0.217 29.907 29.700 -0.016 0.000 0.937 146 E HN 0.115 nan 8.360 nan 0.000 0.446 147 P HA 0.018 nan 4.420 nan 0.000 0.267 147 P C -0.996 176.297 177.300 -0.012 0.000 1.205 147 P CA 0.091 63.183 63.100 -0.013 0.000 0.765 147 P CB 0.755 32.449 31.700 -0.010 0.000 0.828 148 S N 0.583 116.276 115.700 -0.012 0.000 2.752 148 S HA 0.229 4.699 4.470 0.001 0.000 0.284 148 S C 1.023 175.617 174.600 -0.011 0.000 1.189 148 S CA -0.700 57.493 58.200 -0.012 0.000 0.835 148 S CB 1.304 64.494 63.200 -0.017 0.000 1.192 148 S HN 0.351 nan 8.310 nan 0.000 0.506 149 E N 0.683 120.877 120.200 -0.010 0.000 2.171 149 E HA -0.156 4.195 4.350 0.001 0.000 0.197 149 E C 1.434 178.015 176.600 -0.032 0.000 0.997 149 E CA 1.436 57.828 56.400 -0.013 0.000 0.810 149 E CB -0.227 29.474 29.700 0.001 0.000 0.738 149 E HN 0.604 nan 8.360 nan 0.000 0.467 150 K N 0.318 120.698 120.400 -0.033 0.000 2.283 150 K HA -0.119 4.202 4.320 0.001 0.000 0.202 150 K C 1.411 177.973 176.600 -0.063 0.000 1.048 150 K CA 1.089 57.348 56.287 -0.045 0.000 0.948 150 K CB 0.086 32.564 32.500 -0.036 0.000 0.742 150 K HN 0.128 nan 8.250 nan 0.000 0.458 151 D N 1.014 121.383 120.400 -0.052 0.000 2.310 151 D HA -0.089 4.551 4.640 0.001 0.000 0.212 151 D C 1.481 177.721 176.300 -0.100 0.000 0.965 151 D CA 0.814 54.779 54.000 -0.059 0.000 0.879 151 D CB 0.129 40.914 40.800 -0.025 0.000 0.921 151 D HN 0.251 nan 8.370 nan 0.000 0.510 152 A N -0.059 122.702 122.820 -0.099 0.000 2.275 152 A HA 0.132 4.452 4.320 0.001 0.000 0.212 152 A C 1.704 179.153 177.584 -0.226 0.000 1.201 152 A CA -0.086 51.870 52.037 -0.135 0.000 0.843 152 A CB -0.140 18.828 19.000 -0.053 0.000 0.873 152 A HN 0.153 nan 8.150 nan 0.000 0.492 153 L N 0.600 121.707 121.223 -0.193 0.000 2.688 153 L HA 0.102 4.442 4.340 0.001 0.000 0.234 153 L C 0.221 176.968 176.870 -0.206 0.000 1.192 153 L CA -0.172 54.565 54.840 -0.172 0.000 0.984 153 L CB -0.270 41.725 42.059 -0.107 0.000 1.232 153 L HN 0.448 nan 8.230 nan 0.000 0.465 154 Q N 1.437 121.023 119.800 -0.355 0.000 2.306 154 Q HA 0.278 4.619 4.340 0.001 0.000 0.241 154 Q C -2.097 173.770 176.000 -0.221 0.000 0.948 154 Q CA -1.998 53.617 55.803 -0.313 0.000 0.886 154 Q CB 0.501 28.971 28.738 -0.447 0.000 1.227 154 Q HN -0.022 nan 8.270 nan 0.000 0.457 155 P HA -0.019 nan 4.420 nan 0.000 0.274 155 P C 0.284 177.688 177.300 0.173 0.000 1.246 155 P CA -0.062 63.058 63.100 0.032 0.000 0.795 155 P CB 0.500 32.223 31.700 0.038 0.000 1.006 156 G N 1.438 110.354 108.800 0.194 0.000 2.470 156 G HA2 -0.219 3.742 3.960 0.001 0.000 0.220 156 G HA3 -0.219 3.742 3.960 0.001 0.000 0.220 156 G C 1.492 176.522 174.900 0.217 0.000 1.121 156 G CA 0.084 45.330 45.100 0.243 0.000 0.766 156 G HN 0.378 nan 8.290 nan 0.000 0.553 157 R N 0.585 121.192 120.500 0.178 0.000 2.170 157 R HA -0.077 4.264 4.340 0.001 0.000 0.242 157 R C 1.762 178.172 176.300 0.184 0.000 1.145 157 R CA 1.026 57.226 56.100 0.166 0.000 0.984 157 R CB -0.430 29.938 30.300 0.113 0.000 0.869 157 R HN 0.308 nan 8.270 nan 0.000 0.455 158 N N 0.314 119.149 118.700 0.224 0.000 2.446 158 N HA 0.022 4.763 4.740 0.001 0.000 0.179 158 N C 0.458 176.067 175.510 0.164 0.000 1.054 158 N CA 0.130 53.324 53.050 0.241 0.000 0.905 158 N CB -0.018 38.647 38.487 0.297 0.000 0.973 158 N HN 0.106 nan 8.380 nan 0.000 0.448 159 L N 0.339 121.527 121.223 -0.060 0.000 2.573 159 L HA -0.096 4.245 4.340 0.001 0.000 0.290 159 L C 1.541 178.216 176.870 -0.324 0.000 1.247 159 L CA -0.052 54.440 54.840 -0.580 0.000 0.876 159 L CB 0.704 42.134 42.059 -1.048 0.000 1.123 159 L HN -0.081 nan 8.230 nan 0.000 0.505 160 V N 2.220 121.957 119.914 -0.295 0.000 2.992 160 V HA 0.275 4.396 4.120 0.001 0.000 0.250 160 V C 0.581 176.603 176.094 -0.120 0.000 1.090 160 V CA 1.170 63.421 62.300 -0.082 0.000 1.101 160 V CB 0.439 32.300 31.823 0.064 0.000 0.743 160 V HN 0.876 nan 8.190 nan 0.000 0.468 161 A N -0.935 121.699 122.820 -0.311 0.000 2.582 161 A HA 0.863 5.183 4.320 0.001 0.000 0.297 161 A C -0.993 176.389 177.584 -0.336 0.000 1.059 161 A CA 0.225 52.150 52.037 -0.187 0.000 0.705 161 A CB 1.204 20.182 19.000 -0.037 0.000 1.279 161 A HN 0.776 nan 8.150 nan 0.000 0.404 162 A N 0.093 122.751 122.820 -0.269 0.000 2.610 162 A HA 1.079 5.399 4.320 0.001 0.000 0.291 162 A C 0.108 177.320 177.584 -0.621 0.000 1.086 162 A CA 0.200 51.945 52.037 -0.487 0.000 0.677 162 A CB 0.916 19.631 19.000 -0.474 0.000 1.278 162 A HN 2.837 nan 8.150 nan 0.000 0.414 163 G N -1.160 106.863 108.800 -1.295 0.000 2.512 163 G HA2 0.636 4.596 3.960 0.001 0.000 0.181 163 G HA3 0.636 4.596 3.960 0.001 0.000 0.181 163 G C -1.356 173.111 174.900 -0.722 0.000 1.173 163 G CA 0.659 45.294 45.100 -0.776 0.000 0.988 163 G HN 2.343 nan 8.290 nan 0.000 0.485 164 Y N -1.967 118.174 120.300 -0.265 0.000 2.641 164 Y HA 0.839 5.390 4.550 0.001 0.000 0.333 164 Y C -0.349 175.578 175.900 0.044 0.000 1.174 164 Y CA -1.137 56.953 58.100 -0.017 0.000 1.057 164 Y CB 1.051 39.465 38.460 -0.077 0.000 1.322 164 Y HN 1.452 nan 8.280 nan 0.000 0.457 165 A N 2.348 125.261 122.820 0.154 0.000 2.324 165 A HA 0.766 5.087 4.320 0.001 0.000 0.330 165 A C -1.908 175.519 177.584 -0.261 0.000 1.165 165 A CA -0.744 51.228 52.037 -0.109 0.000 0.813 165 A CB 1.444 20.321 19.000 -0.205 0.000 1.197 165 A HN 0.911 nan 8.150 nan 0.000 0.484 166 L N 2.141 123.180 121.223 -0.305 0.000 2.333 166 L HA 0.626 4.967 4.340 0.001 0.000 0.280 166 L C -1.685 174.942 176.870 -0.406 0.000 1.004 166 L CA -0.373 54.276 54.840 -0.319 0.000 0.820 166 L CB 0.967 42.898 42.059 -0.212 0.000 1.247 166 L HN 0.566 nan 8.230 nan 0.000 0.416 167 Y N 5.225 125.543 120.300 0.031 0.000 2.880 167 Y HA 0.658 5.209 4.550 0.002 0.000 0.329 167 Y C 0.907 176.806 175.900 -0.003 0.000 1.156 167 Y CA -0.219 57.893 58.100 0.021 0.000 1.348 167 Y CB 0.466 38.944 38.460 0.030 0.000 1.280 167 Y HN 0.714 nan 8.280 nan 0.000 0.516 168 G N 0.368 109.206 108.800 0.063 0.000 3.019 168 G HA2 0.186 4.147 3.960 0.001 0.000 0.152 168 G HA3 0.186 4.147 3.960 0.001 0.000 0.152 168 G C 1.008 175.928 174.900 0.034 0.000 1.320 168 G CA -0.073 45.042 45.100 0.025 0.000 1.013 168 G HN 0.411 nan 8.290 nan 0.000 0.593 169 S N -0.633 115.077 115.700 0.015 0.000 2.400 169 S HA 0.274 4.745 4.470 0.001 0.000 0.232 169 S C 1.034 175.644 174.600 0.017 0.000 1.025 169 S CA 1.293 59.503 58.200 0.017 0.000 0.993 169 S CB -0.342 62.866 63.200 0.014 0.000 0.808 169 S HN 1.315 nan 8.310 nan 0.000 0.478 170 A N 0.201 123.028 122.820 0.012 0.000 2.485 170 A HA 0.710 5.031 4.320 0.001 0.000 0.292 170 A C -0.532 177.066 177.584 0.023 0.000 1.147 170 A CA -0.730 51.316 52.037 0.015 0.000 0.750 170 A CB 1.116 20.119 19.000 0.004 0.000 1.331 170 A HN 0.146 nan 8.150 nan 0.000 0.419 171 T N 1.752 116.331 114.554 0.042 0.000 2.744 171 T HA 0.536 4.887 4.350 0.001 0.000 0.291 171 T C -0.320 174.434 174.700 0.089 0.000 0.957 171 T CA 0.153 62.299 62.100 0.076 0.000 1.002 171 T CB 0.264 69.232 68.868 0.167 0.000 0.919 171 T HN 0.589 nan 8.240 nan 0.000 0.468 172 M N 4.622 124.244 119.600 0.036 0.000 2.321 172 M HA 0.620 5.101 4.480 0.001 0.000 0.315 172 M C -1.718 174.609 176.300 0.045 0.000 1.052 172 M CA -1.109 54.238 55.300 0.078 0.000 0.936 172 M CB 1.432 34.008 32.600 -0.040 0.000 1.639 172 M HN 0.477 nan 8.290 nan 0.000 0.433 173 L N 5.901 127.180 121.223 0.093 0.000 2.264 173 L HA 0.588 4.929 4.340 0.001 0.000 0.289 173 L C -1.436 175.374 176.870 -0.100 0.000 1.044 173 L CA -0.310 54.441 54.840 -0.148 0.000 0.807 173 L CB 1.502 43.214 42.059 -0.578 0.000 1.192 173 L HN 0.570 nan 8.230 nan 0.000 0.425 174 V N 6.443 126.151 119.914 -0.343 0.000 2.384 174 V HA 0.442 4.563 4.120 0.001 0.000 0.287 174 V C -0.515 175.400 176.094 -0.298 0.000 1.020 174 V CA -0.553 61.498 62.300 -0.417 0.000 0.850 174 V CB 1.469 32.749 31.823 -0.904 0.000 0.987 174 V HN 0.610 nan 8.190 nan 0.000 0.436 175 L N 5.375 126.555 121.223 -0.071 0.000 2.349 175 L HA 0.933 5.274 4.340 0.001 0.000 0.278 175 L C -0.054 176.843 176.870 0.046 0.000 0.996 175 L CA -0.212 54.650 54.840 0.036 0.000 0.825 175 L CB 1.550 43.699 42.059 0.149 0.000 1.243 175 L HN 0.684 nan 8.230 nan 0.000 0.412 176 A N 6.416 129.274 122.820 0.065 0.000 2.318 176 A HA 0.909 5.229 4.320 0.001 0.000 0.324 176 A C -0.599 177.155 177.584 0.285 0.000 1.170 176 A CA -0.521 51.591 52.037 0.125 0.000 0.810 176 A CB 0.905 19.959 19.000 0.090 0.000 1.198 176 A HN 0.842 nan 8.150 nan 0.000 0.484 177 M N 0.281 120.013 119.600 0.221 0.000 3.053 177 M HA 0.287 4.768 4.480 0.001 0.000 0.281 177 M C -0.025 176.362 176.300 0.146 0.000 1.304 177 M CA -0.781 54.668 55.300 0.249 0.000 0.767 177 M CB 1.029 33.741 32.600 0.187 0.000 1.730 177 M HN 0.656 nan 8.290 nan 0.000 0.437 178 D N 0.743 121.225 120.400 0.137 0.000 2.149 178 D HA -0.157 4.484 4.640 0.001 0.000 0.194 178 D C 1.718 178.042 176.300 0.040 0.000 1.001 178 D CA 1.680 55.724 54.000 0.073 0.000 0.849 178 D CB -0.348 40.495 40.800 0.071 0.000 0.939 178 D HN 0.721 nan 8.370 nan 0.000 0.449 179 C N -1.078 118.257 119.300 0.059 0.000 2.511 179 C HA 0.569 5.029 4.460 0.001 0.000 0.277 179 C C 1.330 176.355 174.990 0.057 0.000 1.451 179 C CA -0.016 59.035 59.018 0.057 0.000 1.735 179 C CB -1.248 26.536 27.740 0.074 0.000 1.704 179 C HN 0.410 nan 8.230 nan 0.000 0.571 180 G N -0.263 108.557 108.800 0.033 0.000 2.447 180 G HA2 0.144 4.105 3.960 0.001 0.000 0.220 180 G HA3 0.144 4.105 3.960 0.001 0.000 0.220 180 G C -1.003 173.904 174.900 0.010 0.000 1.261 180 G CA -0.268 44.831 45.100 -0.001 0.000 1.000 180 G HN 0.772 nan 8.290 nan 0.000 0.515 181 V N 0.992 120.889 119.914 -0.028 0.000 2.483 181 V HA 0.691 4.811 4.120 0.001 0.000 0.295 181 V C 0.128 176.164 176.094 -0.098 0.000 1.035 181 V CA -0.624 61.645 62.300 -0.051 0.000 0.896 181 V CB 1.616 33.392 31.823 -0.079 0.000 0.986 181 V HN 0.756 nan 8.190 nan 0.000 0.447 182 N N 1.983 120.593 118.700 -0.149 0.000 2.260 182 N HA 0.626 5.366 4.740 0.001 0.000 0.293 182 N C -1.476 173.718 175.510 -0.526 0.000 1.058 182 N CA -0.418 52.399 53.050 -0.389 0.000 0.824 182 N CB 1.925 40.082 38.487 -0.551 0.000 1.551 182 N HN 0.613 nan 8.380 nan 0.000 0.475 183 C N 2.155 121.020 119.300 -0.725 0.000 2.319 183 C HA 0.561 5.021 4.460 0.001 0.000 0.323 183 C C -1.120 173.483 174.990 -0.645 0.000 1.277 183 C CA -0.799 57.931 59.018 -0.480 0.000 1.517 183 C CB -1.105 26.492 27.740 -0.238 0.000 2.206 183 C HN 0.608 nan 8.230 nan 0.000 0.486 184 F N 3.127 123.021 119.950 -0.093 0.000 2.467 184 F HA 0.571 5.098 4.527 0.001 0.000 0.336 184 F C 0.190 176.092 175.800 0.170 0.000 1.123 184 F CA -0.828 57.185 58.000 0.020 0.000 0.964 184 F CB 1.229 40.233 39.000 0.007 0.000 1.136 184 F HN 0.384 nan 8.300 nan 0.000 0.447 185 M N 4.229 123.986 119.600 0.262 0.000 2.188 185 M HA 0.425 4.906 4.480 0.001 0.000 0.357 185 M C -1.101 175.255 176.300 0.094 0.000 1.204 185 M CA -0.802 54.598 55.300 0.167 0.000 1.095 185 M CB 0.859 33.496 32.600 0.060 0.000 1.604 185 M HN 0.541 nan 8.290 nan 0.000 0.464 186 L N 5.738 126.915 121.223 -0.075 0.000 2.385 186 L HA 0.267 4.608 4.340 0.001 0.000 0.281 186 L C -0.708 176.025 176.870 -0.229 0.000 1.106 186 L CA 0.420 54.979 54.840 -0.467 0.000 0.856 186 L CB -0.097 41.592 42.059 -0.616 0.000 1.186 186 L HN 0.630 nan 8.230 nan 0.000 0.453 187 D N 7.427 127.710 120.400 -0.196 0.000 2.365 187 D HA 0.230 4.871 4.640 0.001 0.000 0.237 187 D C -1.905 174.318 176.300 -0.128 0.000 1.190 187 D CA -2.102 51.830 54.000 -0.114 0.000 0.867 187 D CB 1.627 42.386 40.800 -0.069 0.000 1.050 187 D HN 0.375 nan 8.370 nan 0.000 0.491 188 P HA 0.007 nan 4.420 nan 0.000 0.223 188 P C 0.948 178.209 177.300 -0.064 0.000 1.151 188 P CA 0.537 63.584 63.100 -0.088 0.000 0.787 188 P CB 0.241 31.905 31.700 -0.061 0.000 0.788 189 A N 0.184 122.973 122.820 -0.052 0.000 2.015 189 A HA -0.093 4.228 4.320 0.001 0.000 0.219 189 A C 1.945 179.506 177.584 -0.039 0.000 1.163 189 A CA 1.565 53.580 52.037 -0.038 0.000 0.646 189 A CB -1.197 17.786 19.000 -0.029 0.000 0.806 189 A HN 0.391 nan 8.150 nan 0.000 0.448 190 I N -6.461 114.079 120.570 -0.050 0.000 4.327 190 I HA 0.498 4.668 4.170 0.001 0.000 0.331 190 I C 1.066 177.147 176.117 -0.059 0.000 1.348 190 I CA 0.428 61.701 61.300 -0.045 0.000 1.152 190 I CB 0.230 38.210 38.000 -0.033 0.000 1.151 190 I HN 0.323 nan 8.210 nan 0.000 0.410 191 G N 2.137 110.882 108.800 -0.091 0.000 2.225 191 G HA2 -0.288 3.673 3.960 0.001 0.000 0.264 191 G HA3 -0.288 3.673 3.960 0.001 0.000 0.264 191 G C -0.356 174.462 174.900 -0.137 0.000 1.060 191 G CA 0.564 45.591 45.100 -0.121 0.000 0.833 191 G HN 0.614 nan 8.290 nan 0.000 0.498 192 E N -0.982 119.126 120.200 -0.155 0.000 2.234 192 E HA 0.675 5.026 4.350 0.001 0.000 0.266 192 E C -0.244 176.258 176.600 -0.163 0.000 0.877 192 E CA -0.967 55.371 56.400 -0.104 0.000 0.758 192 E CB 0.627 30.313 29.700 -0.023 0.000 1.170 192 E HN 0.089 nan 8.360 nan 0.000 0.415 193 F N 4.247 124.193 119.950 -0.007 0.000 2.506 193 F HA 0.209 4.736 4.527 0.001 0.000 0.371 193 F C 0.090 175.953 175.800 0.106 0.000 1.078 193 F CA -0.148 57.870 58.000 0.029 0.000 1.195 193 F CB 0.389 39.353 39.000 -0.060 0.000 1.099 193 F HN 0.278 nan 8.300 nan 0.000 0.548 194 I N 5.422 126.166 120.570 0.289 0.000 2.354 194 I HA 0.165 4.335 4.170 0.001 0.000 0.292 194 I C -0.301 175.953 176.117 0.228 0.000 0.989 194 I CA -1.156 60.276 61.300 0.220 0.000 1.188 194 I CB 1.247 39.303 38.000 0.094 0.000 1.342 194 I HN 0.310 nan 8.210 nan 0.000 0.457 195 L N 8.480 129.819 121.223 0.193 0.000 2.500 195 L HA 0.099 4.440 4.340 0.001 0.000 0.272 195 L C 0.807 177.586 176.870 -0.151 0.000 1.149 195 L CA 0.654 55.394 54.840 -0.167 0.000 0.897 195 L CB 0.541 42.504 42.059 -0.159 0.000 1.178 195 L HN 0.538 nan 8.230 nan 0.000 0.473 196 V N -0.233 119.548 119.914 -0.221 0.000 3.562 196 V HA 0.484 4.604 4.120 0.001 0.000 0.270 196 V C -0.029 175.974 176.094 -0.151 0.000 1.418 196 V CA 0.013 62.233 62.300 -0.132 0.000 1.033 196 V CB 0.352 32.133 31.823 -0.070 0.000 0.820 196 V HN 0.712 nan 8.190 nan 0.000 0.441 197 D N 1.810 122.069 120.400 -0.235 0.000 2.479 197 D HA 0.366 5.006 4.640 0.001 0.000 0.246 197 D C -0.943 175.210 176.300 -0.245 0.000 1.336 197 D CA -0.224 53.660 54.000 -0.193 0.000 0.967 197 D CB 2.116 42.821 40.800 -0.159 0.000 1.275 197 D HN 0.366 nan 8.370 nan 0.000 0.577 198 K N 1.111 121.407 120.400 -0.173 0.000 2.205 198 K HA 0.142 4.463 4.320 0.001 0.000 0.279 198 K C 0.003 176.545 176.600 -0.098 0.000 1.027 198 K CA -0.601 55.599 56.287 -0.146 0.000 0.932 198 K CB 1.117 33.573 32.500 -0.073 0.000 1.032 198 K HN 0.278 nan 8.250 nan 0.000 0.466 199 D N 1.481 121.835 120.400 -0.076 0.000 2.740 199 D HA -0.157 4.484 4.640 0.001 0.000 0.231 199 D C -0.786 175.480 176.300 -0.057 0.000 1.194 199 D CA 0.346 54.322 54.000 -0.040 0.000 0.673 199 D CB -0.724 40.071 40.800 -0.008 0.000 0.995 199 D HN 0.172 nan 8.370 nan 0.000 0.411 200 V N 2.374 122.239 119.914 -0.082 0.000 2.655 200 V HA 0.134 4.255 4.120 0.001 0.000 0.300 200 V C 0.983 177.039 176.094 -0.063 0.000 1.044 200 V CA 0.249 62.500 62.300 -0.082 0.000 1.095 200 V CB 1.354 33.113 31.823 -0.108 0.000 0.952 200 V HN 0.120 nan 8.190 nan 0.000 0.485 201 K N 4.603 124.972 120.400 -0.052 0.000 2.376 201 K HA 0.514 4.834 4.320 0.001 0.000 0.257 201 K C -0.400 176.178 176.600 -0.037 0.000 0.939 201 K CA -0.748 55.515 56.287 -0.040 0.000 0.809 201 K CB 2.690 35.173 32.500 -0.028 0.000 1.121 201 K HN 0.634 nan 8.250 nan 0.000 0.425 202 I N 2.088 122.638 120.570 -0.032 0.000 2.754 202 I HA -0.046 4.125 4.170 0.001 0.000 0.285 202 I C 0.405 176.521 176.117 -0.002 0.000 1.166 202 I CA 0.062 61.350 61.300 -0.020 0.000 1.417 202 I CB 0.576 38.568 38.000 -0.012 0.000 1.382 202 I HN 0.376 nan 8.210 nan 0.000 0.588 203 K N 5.727 126.133 120.400 0.011 0.000 2.469 203 K HA -0.054 4.267 4.320 0.001 0.000 0.274 203 K C 0.831 177.448 176.600 0.029 0.000 0.983 203 K CA 0.093 56.392 56.287 0.020 0.000 0.974 203 K CB 0.534 33.051 32.500 0.029 0.000 0.913 203 K HN 0.513 nan 8.250 nan 0.000 0.493 204 K N 1.652 122.070 120.400 0.030 0.000 2.211 204 K HA -0.106 4.215 4.320 0.001 0.000 0.203 204 K C 0.086 176.722 176.600 0.060 0.000 1.050 204 K CA 1.387 57.697 56.287 0.039 0.000 0.945 204 K CB 0.255 32.775 32.500 0.034 0.000 0.732 204 K HN 0.326 nan 8.250 nan 0.000 0.451 205 K N -0.546 119.890 120.400 0.061 0.000 2.535 205 K HA 0.266 4.587 4.320 0.001 0.000 0.251 205 K C -0.908 175.726 176.600 0.056 0.000 0.942 205 K CA -0.592 55.748 56.287 0.090 0.000 0.798 205 K CB 1.920 34.477 32.500 0.095 0.000 1.267 205 K HN 0.136 nan 8.250 nan 0.000 0.434 206 G N 1.587 110.429 108.800 0.070 0.000 2.795 206 G HA2 0.387 4.347 3.960 0.001 0.000 0.267 206 G HA3 0.387 4.347 3.960 0.001 0.000 0.267 206 G C -0.404 174.282 174.900 -0.356 0.000 1.362 206 G CA -0.398 44.678 45.100 -0.040 0.000 1.048 206 G HN 0.574 nan 8.290 nan 0.000 0.547 207 K N -0.999 119.127 120.400 -0.457 0.000 2.589 207 K HA 0.389 4.710 4.320 0.001 0.000 0.198 207 K C -0.675 175.620 176.600 -0.509 0.000 1.114 207 K CA 0.066 55.855 56.287 -0.829 0.000 1.070 207 K CB 0.569 32.813 32.500 -0.427 0.000 0.860 207 K HN 0.295 nan 8.250 nan 0.000 0.536 208 I N 1.048 121.526 120.570 -0.153 0.000 2.722 208 I HA 0.312 4.483 4.170 0.001 0.000 0.295 208 I C -1.291 175.040 176.117 0.357 0.000 1.161 208 I CA -1.341 60.027 61.300 0.113 0.000 1.032 208 I CB 1.879 39.905 38.000 0.044 0.000 1.244 208 I HN -0.032 nan 8.210 nan 0.000 0.421 209 Y N 2.879 123.341 120.300 0.270 0.000 2.499 209 Y HA 0.807 5.358 4.550 0.001 0.000 0.347 209 Y C -0.822 175.197 175.900 0.198 0.000 0.987 209 Y CA -1.184 57.069 58.100 0.255 0.000 1.044 209 Y CB 1.969 40.560 38.460 0.218 0.000 1.245 209 Y HN 0.384 nan 8.280 nan 0.000 0.461 210 S N 5.491 121.342 115.700 0.252 0.000 2.774 210 S HA 0.788 5.258 4.470 0.001 0.000 0.297 210 S C -1.357 173.295 174.600 0.087 0.000 1.143 210 S CA -0.625 57.710 58.200 0.225 0.000 1.090 210 S CB -0.103 63.383 63.200 0.476 0.000 1.019 210 S HN 1.020 nan 8.310 nan 0.000 0.482 211 L N 2.290 123.457 121.223 -0.092 0.000 2.775 211 L HA 0.699 5.039 4.340 0.001 0.000 0.263 211 L C -1.078 175.245 176.870 -0.911 0.000 1.017 211 L CA -1.148 53.380 54.840 -0.521 0.000 0.891 211 L CB 1.573 43.431 42.059 -0.336 0.000 1.482 211 L HN 0.465 nan 8.230 nan 0.000 0.410 212 N N 1.338 119.247 118.700 -1.319 0.000 2.421 212 N HA 0.082 4.823 4.740 0.001 0.000 0.260 212 N C 0.374 175.782 175.510 -0.170 0.000 1.173 212 N CA 0.297 52.855 53.050 -0.819 0.000 0.960 212 N CB 0.451 38.630 38.487 -0.514 0.000 1.273 212 N HN 0.794 nan 8.380 nan 0.000 0.497 213 E N 1.535 121.689 120.200 -0.076 0.000 2.515 213 E HA -0.055 4.296 4.350 0.001 0.000 0.201 213 E C 1.322 177.850 176.600 -0.120 0.000 1.071 213 E CA 0.253 56.678 56.400 0.042 0.000 0.880 213 E CB 0.121 29.879 29.700 0.098 0.000 0.828 213 E HN 0.735 nan 8.360 nan 0.000 0.540 214 G N -0.059 108.642 108.800 -0.165 0.000 2.534 214 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 214 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 214 G C 0.791 175.459 174.900 -0.386 0.000 1.128 214 G CA 0.181 45.128 45.100 -0.255 0.000 0.784 214 G HN 0.260 nan 8.290 nan 0.000 0.542 215 Y N 0.720 120.813 120.300 -0.345 0.000 2.470 215 Y HA 0.409 4.960 4.550 0.001 0.000 0.284 215 Y C 2.504 177.780 175.900 -1.040 0.000 1.188 215 Y CA -0.462 57.352 58.100 -0.476 0.000 1.269 215 Y CB 0.089 38.398 38.460 -0.251 0.000 1.094 215 Y HN 0.221 nan 8.280 nan 0.000 0.518 216 A N 0.416 122.683 122.820 -0.922 0.000 1.958 216 A HA -0.312 4.009 4.320 0.001 0.000 0.221 216 A C 2.332 179.611 177.584 -0.509 0.000 1.178 216 A CA 2.041 53.494 52.037 -0.973 0.000 0.642 216 A CB -0.459 18.320 19.000 -0.368 0.000 0.816 216 A HN 0.452 nan 8.150 nan 0.000 0.453 217 K N -0.739 119.482 120.400 -0.299 0.000 2.074 217 K HA -0.211 4.109 4.320 0.001 0.000 0.209 217 K C 0.754 177.308 176.600 -0.077 0.000 1.048 217 K CA 1.837 58.044 56.287 -0.134 0.000 0.926 217 K CB -0.138 32.309 32.500 -0.089 0.000 0.713 217 K HN 0.432 nan 8.250 nan 0.000 0.444 218 D N -0.629 119.720 120.400 -0.084 0.000 2.348 218 D HA -0.004 4.637 4.640 0.001 0.000 0.211 218 D C -0.140 176.259 176.300 0.166 0.000 0.998 218 D CA 0.199 54.227 54.000 0.046 0.000 0.873 218 D CB 0.036 40.897 40.800 0.102 0.000 0.925 218 D HN -0.004 nan 8.370 nan 0.000 0.524 219 F N 2.502 122.473 119.950 0.034 0.000 2.578 219 F HA 0.082 4.609 4.527 0.001 0.000 0.376 219 F C 1.214 177.016 175.800 0.003 0.000 1.085 219 F CA -1.493 56.516 58.000 0.015 0.000 1.260 219 F CB -0.232 38.777 39.000 0.016 0.000 1.095 219 F HN -0.081 nan 8.300 nan 0.000 0.573 220 D N 3.856 124.368 120.400 0.186 0.000 2.360 220 D HA 0.191 4.832 4.640 0.001 0.000 0.242 220 D C -2.225 174.076 176.300 0.001 0.000 1.184 220 D CA -1.557 52.484 54.000 0.069 0.000 0.930 220 D CB 0.257 41.082 40.800 0.041 0.000 1.161 220 D HN 0.165 nan 8.370 nan 0.000 0.447 221 P HA -0.005 nan 4.420 nan 0.000 0.226 221 P C 0.883 177.891 177.300 -0.487 0.000 1.153 221 P CA 1.195 64.164 63.100 -0.218 0.000 0.777 221 P CB 0.026 31.607 31.700 -0.197 0.000 0.794 222 A N -0.383 122.131 122.820 -0.510 0.000 1.872 222 A HA -0.097 4.224 4.320 0.001 0.000 0.214 222 A C 2.269 179.786 177.584 -0.111 0.000 1.187 222 A CA 1.454 53.216 52.037 -0.458 0.000 0.614 222 A CB -1.550 17.265 19.000 -0.309 0.000 0.826 222 A HN 0.005 nan 8.150 nan 0.000 0.442 223 V N 0.181 120.105 119.914 0.017 0.000 2.255 223 V HA -0.265 3.856 4.120 0.001 0.000 0.247 223 V C 2.773 178.894 176.094 0.045 0.000 1.051 223 V CA 2.592 64.927 62.300 0.060 0.000 1.018 223 V CB -1.485 30.172 31.823 -0.275 0.000 0.641 223 V HN 0.620 nan 8.190 nan 0.000 0.445 224 T N -0.431 114.156 114.554 0.055 0.000 2.699 224 T HA -0.305 4.046 4.350 0.001 0.000 0.268 224 T C 1.842 176.572 174.700 0.049 0.000 1.036 224 T CA 2.035 64.202 62.100 0.111 0.000 1.147 224 T CB -0.292 68.647 68.868 0.118 0.000 0.862 224 T HN 0.686 nan 8.240 nan 0.000 0.446 225 E N -0.224 119.982 120.200 0.011 0.000 2.051 225 E HA -0.183 4.168 4.350 0.001 0.000 0.192 225 E C 2.076 178.697 176.600 0.035 0.000 0.991 225 E CA 0.908 57.327 56.400 0.031 0.000 0.799 225 E CB -0.282 29.463 29.700 0.075 0.000 0.748 225 E HN 0.606 nan 8.360 nan 0.000 0.449 226 Y N 1.205 121.478 120.300 -0.045 0.000 2.128 226 Y HA -0.249 4.302 4.550 0.001 0.000 0.284 226 Y C 1.996 177.825 175.900 -0.119 0.000 1.154 226 Y CA 1.720 59.797 58.100 -0.038 0.000 1.149 226 Y CB -0.209 38.316 38.460 0.109 0.000 0.976 226 Y HN 0.117 nan 8.280 nan 0.000 0.505 227 I N 0.420 120.872 120.570 -0.196 0.000 2.226 227 I HA -0.299 3.872 4.170 0.001 0.000 0.245 227 I C 2.372 178.290 176.117 -0.332 0.000 1.100 227 I CA 1.614 62.682 61.300 -0.387 0.000 1.374 227 I CB -1.625 36.290 38.000 -0.142 0.000 1.057 227 I HN 0.327 nan 8.210 nan 0.000 0.413 228 Q N 1.256 120.979 119.800 -0.128 0.000 2.135 228 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 228 Q C 2.290 178.270 176.000 -0.034 0.000 0.981 228 Q CA 1.688 57.487 55.803 -0.007 0.000 0.856 228 Q CB -0.154 28.596 28.738 0.022 0.000 0.902 228 Q HN 0.395 nan 8.270 nan 0.000 0.425 229 R N -0.650 119.743 120.500 -0.178 0.000 2.189 229 R HA -0.023 4.318 4.340 0.001 0.000 0.218 229 R C 1.856 177.960 176.300 -0.327 0.000 1.074 229 R CA 0.887 56.866 56.100 -0.202 0.000 0.991 229 R CB 0.076 30.237 30.300 -0.232 0.000 0.883 229 R HN 0.054 nan 8.270 nan 0.000 0.457 230 K N 0.919 121.003 120.400 -0.526 0.000 2.076 230 K HA -0.020 4.300 4.320 0.001 0.000 0.204 230 K C 1.763 178.195 176.600 -0.280 0.000 1.051 230 K CA 1.177 57.108 56.287 -0.594 0.000 0.949 230 K CB 0.067 32.002 32.500 -0.941 0.000 0.726 230 K HN 0.173 nan 8.250 nan 0.000 0.443 231 K N -0.229 120.017 120.400 -0.256 0.000 2.031 231 K HA 0.009 4.330 4.320 0.001 0.000 0.205 231 K C 0.332 176.657 176.600 -0.457 0.000 1.049 231 K CA 0.883 56.999 56.287 -0.286 0.000 0.939 231 K CB 0.038 32.391 32.500 -0.244 0.000 0.717 231 K HN -0.014 nan 8.250 nan 0.000 0.438 232 F N 1.826 121.730 119.950 -0.077 0.000 2.366 232 F HA 0.295 4.823 4.527 0.001 0.000 0.357 232 F C -2.445 173.317 175.800 -0.065 0.000 1.107 232 F CA -2.858 55.112 58.000 -0.050 0.000 1.208 232 F CB 0.806 39.781 39.000 -0.041 0.000 1.464 232 F HN -0.207 nan 8.300 nan 0.000 0.501 233 P HA 0.034 nan 4.420 nan 0.000 0.265 233 P C -1.835 175.492 177.300 0.046 0.000 1.193 233 P CA -1.001 62.109 63.100 0.016 0.000 0.765 233 P CB 0.430 32.141 31.700 0.019 0.000 0.823 234 P HA 0.010 nan 4.420 nan 0.000 0.257 234 P C -0.133 177.182 177.300 0.025 0.000 1.281 234 P CA 0.744 63.860 63.100 0.027 0.000 0.826 234 P CB 0.187 31.894 31.700 0.012 0.000 1.237 235 D N -1.921 118.496 120.400 0.028 0.000 2.599 235 D HA 0.023 4.664 4.640 0.001 0.000 0.249 235 D C 0.308 176.626 176.300 0.031 0.000 1.313 235 D CA -0.919 53.097 54.000 0.027 0.000 0.815 235 D CB -1.321 39.495 40.800 0.027 0.000 1.077 235 D HN -0.244 nan 8.370 nan 0.000 0.492 236 N N 0.605 119.326 118.700 0.035 0.000 2.714 236 N HA -0.218 4.523 4.740 0.001 0.000 0.252 236 N C -0.566 174.964 175.510 0.033 0.000 1.014 236 N CA 0.990 54.061 53.050 0.034 0.000 0.735 236 N CB -1.147 37.358 38.487 0.030 0.000 0.924 236 N HN 0.560 nan 8.380 nan 0.000 0.540 237 S N -1.446 114.278 115.700 0.040 0.000 2.713 237 S HA 0.792 5.262 4.470 0.001 0.000 0.277 237 S C 0.454 175.083 174.600 0.048 0.000 1.168 237 S CA -0.393 57.835 58.200 0.048 0.000 0.994 237 S CB 1.624 64.866 63.200 0.069 0.000 1.054 237 S HN 0.528 nan 8.310 nan 0.000 0.555 238 A N 1.451 124.302 122.820 0.051 0.000 2.363 238 A HA 0.621 4.942 4.320 0.001 0.000 0.270 238 A C -2.422 175.213 177.584 0.086 0.000 1.121 238 A CA -1.557 50.505 52.037 0.041 0.000 0.800 238 A CB -0.955 18.055 19.000 0.016 0.000 1.052 238 A HN 0.668 nan 8.150 nan 0.000 0.493 239 P HA 0.098 nan 4.420 nan 0.000 0.267 239 P C -0.717 176.707 177.300 0.207 0.000 1.200 239 P CA 0.251 63.404 63.100 0.088 0.000 0.772 239 P CB 0.112 31.798 31.700 -0.024 0.000 0.855 240 Y N 0.777 121.092 120.300 0.025 0.000 2.480 240 Y HA 0.335 4.885 4.550 0.001 0.000 0.338 240 Y C 1.698 177.686 175.900 0.146 0.000 1.220 240 Y CA 0.232 58.400 58.100 0.112 0.000 1.430 240 Y CB -0.224 38.365 38.460 0.215 0.000 1.311 240 Y HN 0.394 nan 8.280 nan 0.000 0.575 241 G N 0.671 109.568 108.800 0.162 0.000 2.537 241 G HA2 0.532 4.493 3.960 0.001 0.000 0.273 241 G HA3 0.532 4.493 3.960 0.001 0.000 0.273 241 G C -1.095 173.769 174.900 -0.059 0.000 1.189 241 G CA -0.337 44.798 45.100 0.058 0.000 0.881 241 G HN 0.815 nan 8.290 nan 0.000 0.535 242 A N 1.336 124.035 122.820 -0.202 0.000 2.330 242 A HA 0.859 5.180 4.320 0.001 0.000 0.327 242 A C -0.098 177.360 177.584 -0.211 0.000 1.155 242 A CA -0.749 50.983 52.037 -0.508 0.000 0.803 242 A CB 1.192 19.843 19.000 -0.580 0.000 1.208 242 A HN 0.527 nan 8.150 nan 0.000 0.477 243 R N 0.888 121.296 120.500 -0.152 0.000 2.564 243 R HA 0.425 4.766 4.340 0.001 0.000 0.284 243 R C -2.263 174.126 176.300 0.149 0.000 1.031 243 R CA -0.445 55.664 56.100 0.015 0.000 0.904 243 R CB 1.615 31.944 30.300 0.048 0.000 1.199 243 R HN 0.780 nan 8.270 nan 0.000 0.443 244 Y N 1.970 122.279 120.300 0.016 0.000 2.294 244 Y HA 0.160 4.711 4.550 0.001 0.000 0.329 244 Y C 0.300 176.246 175.900 0.077 0.000 1.135 244 Y CA -0.450 57.695 58.100 0.075 0.000 1.213 244 Y CB 1.078 39.579 38.460 0.068 0.000 1.141 244 Y HN 0.328 nan 8.280 nan 0.000 0.446 245 V N 3.816 123.622 119.914 -0.181 0.000 2.667 245 V HA 0.021 4.141 4.120 0.001 0.000 0.252 245 V C 1.758 177.646 176.094 -0.343 0.000 1.065 245 V CA 1.813 64.008 62.300 -0.175 0.000 1.083 245 V CB -0.792 30.960 31.823 -0.118 0.000 0.692 245 V HN 1.248 nan 8.190 nan 0.000 0.468 246 G N 0.717 108.993 108.800 -0.873 0.000 2.179 246 G HA2 -0.273 3.687 3.960 0.001 0.000 0.257 246 G HA3 -0.273 3.687 3.960 0.001 0.000 0.257 246 G C 0.304 175.059 174.900 -0.242 0.000 1.010 246 G CA 0.591 45.208 45.100 -0.806 0.000 0.736 246 G HN 0.725 nan 8.290 nan 0.000 0.513 247 S N -0.602 114.977 115.700 -0.202 0.000 2.596 247 S HA 0.631 5.101 4.470 0.001 0.000 0.318 247 S C 1.447 175.975 174.600 -0.120 0.000 1.097 247 S CA 0.202 58.349 58.200 -0.088 0.000 1.080 247 S CB 1.019 64.182 63.200 -0.061 0.000 0.991 247 S HN 0.310 nan 8.310 nan 0.000 0.471 248 M N 4.313 123.868 119.600 -0.074 0.000 2.073 248 M HA -0.121 4.360 4.480 0.001 0.000 0.258 248 M C 1.571 177.666 176.300 -0.342 0.000 1.070 248 M CA 2.172 57.363 55.300 -0.182 0.000 1.103 248 M CB -0.490 32.068 32.600 -0.071 0.000 1.321 248 M HN 0.715 nan 8.290 nan 0.000 0.405 249 V N 0.462 120.212 119.914 -0.273 0.000 2.380 249 V HA -0.295 3.826 4.120 0.001 0.000 0.251 249 V C 2.551 178.435 176.094 -0.351 0.000 1.063 249 V CA 2.025 64.085 62.300 -0.401 0.000 1.055 249 V CB -1.506 30.150 31.823 -0.278 0.000 0.657 249 V HN 0.633 nan 8.190 nan 0.000 0.455 250 A N -0.560 122.129 122.820 -0.219 0.000 1.929 250 A HA -0.171 4.150 4.320 0.001 0.000 0.216 250 A C 2.033 179.535 177.584 -0.136 0.000 1.176 250 A CA 1.589 53.544 52.037 -0.137 0.000 0.628 250 A CB -0.436 18.509 19.000 -0.093 0.000 0.816 250 A HN 0.526 nan 8.150 nan 0.000 0.444 251 D N -0.179 120.082 120.400 -0.232 0.000 2.123 251 D HA -0.080 4.561 4.640 0.001 0.000 0.200 251 D C 2.103 178.203 176.300 -0.334 0.000 0.976 251 D CA 1.404 55.261 54.000 -0.238 0.000 0.831 251 D CB -0.234 40.407 40.800 -0.265 0.000 0.974 251 D HN 0.217 nan 8.370 nan 0.000 0.469 252 V N 0.580 120.182 119.914 -0.520 0.000 2.358 252 V HA -0.226 3.895 4.120 0.001 0.000 0.246 252 V C 2.322 178.287 176.094 -0.214 0.000 1.047 252 V CA 1.591 63.638 62.300 -0.421 0.000 1.035 252 V CB -0.580 30.938 31.823 -0.509 0.000 0.658 252 V HN 0.215 nan 8.190 nan 0.000 0.452 253 H N 0.500 119.392 119.070 -0.296 0.000 2.319 253 H HA -0.166 4.391 4.556 0.001 0.000 0.299 253 H C 2.519 177.785 175.328 -0.103 0.000 1.092 253 H CA 2.229 58.211 56.048 -0.110 0.000 1.302 253 H CB -0.069 29.661 29.762 -0.054 0.000 1.373 253 H HN 0.165 nan 8.280 nan 0.000 0.497 254 R N -0.279 120.193 120.500 -0.046 0.000 2.081 254 R HA -0.128 4.213 4.340 0.001 0.000 0.235 254 R C 1.842 178.099 176.300 -0.073 0.000 1.131 254 R CA 1.943 57.992 56.100 -0.085 0.000 0.960 254 R CB -0.494 29.826 30.300 0.035 0.000 0.856 254 R HN 0.403 nan 8.270 nan 0.000 0.436 255 T N 2.194 116.730 114.554 -0.029 0.000 2.720 255 T HA -0.192 4.158 4.350 0.001 0.000 0.268 255 T C 1.762 176.442 174.700 -0.033 0.000 1.037 255 T CA 1.432 63.544 62.100 0.019 0.000 1.144 255 T CB -0.307 68.588 68.868 0.045 0.000 0.864 255 T HN 0.182 nan 8.240 nan 0.000 0.444 256 L N 1.045 122.199 121.223 -0.114 0.000 2.012 256 L HA -0.047 4.294 4.340 0.001 0.000 0.210 256 L C 2.412 179.163 176.870 -0.198 0.000 1.073 256 L CA 1.614 56.366 54.840 -0.147 0.000 0.748 256 L CB -0.605 41.350 42.059 -0.172 0.000 0.891 256 L HN 0.087 nan 8.230 nan 0.000 0.431 257 V N -1.637 118.075 119.914 -0.337 0.000 2.407 257 V HA -0.198 3.922 4.120 0.001 0.000 0.245 257 V C 1.862 177.826 176.094 -0.217 0.000 1.041 257 V CA 1.326 63.396 62.300 -0.383 0.000 1.040 257 V CB -0.550 30.900 31.823 -0.622 0.000 0.671 257 V HN 0.427 nan 8.190 nan 0.000 0.455 258 Y N 0.215 120.473 120.300 -0.070 0.000 2.458 258 Y HA 0.541 5.092 4.550 0.001 0.000 0.254 258 Y C 1.413 177.292 175.900 -0.035 0.000 1.120 258 Y CA -0.078 57.996 58.100 -0.044 0.000 1.282 258 Y CB -0.228 38.212 38.460 -0.033 0.000 1.109 258 Y HN 0.303 nan 8.280 nan 0.000 0.526 259 G N -0.253 108.615 108.800 0.113 0.000 2.787 259 G HA2 0.335 4.296 3.960 0.001 0.000 0.685 259 G HA3 0.335 4.296 3.960 0.001 0.000 0.685 259 G C 0.184 175.148 174.900 0.106 0.000 1.437 259 G CA -0.251 44.900 45.100 0.084 0.000 0.872 259 G HN 1.118 nan 8.290 nan 0.000 0.566 260 G N -0.931 107.945 108.800 0.127 0.000 2.265 260 G HA2 0.462 4.423 3.960 0.001 0.000 0.246 260 G HA3 0.462 4.423 3.960 0.001 0.000 0.246 260 G C -0.771 174.268 174.900 0.232 0.000 1.299 260 G CA 0.088 45.308 45.100 0.200 0.000 1.117 260 G HN 2.180 nan 8.290 nan 0.000 0.485 261 I N -0.311 120.434 120.570 0.291 0.000 2.656 261 I HA 0.714 4.885 4.170 0.001 0.000 0.292 261 I C -1.560 174.735 176.117 0.297 0.000 1.144 261 I CA -1.123 60.335 61.300 0.263 0.000 1.038 261 I CB 1.758 39.929 38.000 0.286 0.000 1.244 261 I HN 0.721 nan 8.210 nan 0.000 0.420 262 F N 8.332 128.325 119.950 0.072 0.000 2.467 262 F HA 0.732 5.260 4.527 0.001 0.000 0.336 262 F C -1.821 173.980 175.800 0.002 0.000 1.123 262 F CA -0.606 57.438 58.000 0.074 0.000 0.964 262 F CB 1.240 40.284 39.000 0.072 0.000 1.136 262 F HN 0.179 nan 8.300 nan 0.000 0.447 263 L N 7.262 128.083 121.223 -0.670 0.000 2.356 263 L HA 0.391 4.732 4.340 0.001 0.000 0.277 263 L C -1.537 174.871 176.870 -0.769 0.000 0.996 263 L CA -0.715 53.737 54.840 -0.647 0.000 0.822 263 L CB 1.674 43.454 42.059 -0.466 0.000 1.256 263 L HN 0.556 nan 8.230 nan 0.000 0.413 264 Y N 4.862 124.802 120.300 -0.599 0.000 2.628 264 Y HA 0.473 5.023 4.550 0.001 0.000 0.354 264 Y C -2.546 173.203 175.900 -0.252 0.000 1.061 264 Y CA -2.491 55.395 58.100 -0.356 0.000 1.251 264 Y CB 0.946 39.284 38.460 -0.203 0.000 1.098 264 Y HN 0.403 nan 8.280 nan 0.000 0.626 265 P HA 0.362 nan 4.420 nan 0.000 0.293 265 P C -0.476 176.843 177.300 0.031 0.000 1.304 265 P CA -0.439 62.614 63.100 -0.078 0.000 0.767 265 P CB 1.001 32.578 31.700 -0.205 0.000 1.247 266 A N 1.001 123.832 122.820 0.018 0.000 2.425 266 A HA 0.426 4.746 4.320 0.001 0.000 0.242 266 A C 0.368 177.972 177.584 0.033 0.000 1.077 266 A CA 0.142 52.195 52.037 0.028 0.000 0.781 266 A CB -0.973 18.046 19.000 0.032 0.000 1.020 266 A HN 0.818 nan 8.150 nan 0.000 0.494 267 N N -0.712 117.986 118.700 -0.003 0.000 2.732 267 N HA 0.305 5.045 4.740 0.001 0.000 0.259 267 N C -0.046 175.470 175.510 0.009 0.000 1.402 267 N CA -0.806 52.241 53.050 -0.006 0.000 0.829 267 N CB 0.939 39.331 38.487 -0.157 0.000 1.495 267 N HN 0.388 nan 8.380 nan 0.000 0.511 268 K N -0.181 120.245 120.400 0.044 0.000 2.160 268 K HA -0.127 4.193 4.320 0.001 0.000 0.206 268 K C 0.886 177.518 176.600 0.052 0.000 1.047 268 K CA 1.469 57.788 56.287 0.052 0.000 0.930 268 K CB -0.122 32.417 32.500 0.065 0.000 0.720 268 K HN 0.467 nan 8.250 nan 0.000 0.450 269 K N -0.379 120.059 120.400 0.063 0.000 2.305 269 K HA 0.050 4.370 4.320 0.001 0.000 0.199 269 K C 0.032 176.652 176.600 0.032 0.000 1.047 269 K CA 0.480 56.810 56.287 0.071 0.000 0.976 269 K CB 0.522 33.111 32.500 0.149 0.000 0.765 269 K HN -0.145 nan 8.250 nan 0.000 0.474 270 S N 0.952 116.651 115.700 -0.002 0.000 2.293 270 S HA 0.190 4.661 4.470 0.001 0.000 0.154 270 S C -2.437 172.158 174.600 -0.008 0.000 1.602 270 S CA -0.931 57.261 58.200 -0.013 0.000 1.260 270 S CB 1.385 64.564 63.200 -0.035 0.000 1.270 270 S HN 0.010 nan 8.310 nan 0.000 0.416 271 P HA 0.098 nan 4.420 nan 0.000 0.231 271 P C 0.246 177.552 177.300 0.009 0.000 1.168 271 P CA 0.693 63.800 63.100 0.013 0.000 0.779 271 P CB -0.049 31.662 31.700 0.018 0.000 0.844 272 N N -0.313 118.386 118.700 -0.002 0.000 2.320 272 N HA 0.354 5.095 4.740 0.001 0.000 0.237 272 N C 0.471 175.966 175.510 -0.024 0.000 1.129 272 N CA 0.175 53.220 53.050 -0.008 0.000 0.854 272 N CB 0.287 38.767 38.487 -0.011 0.000 1.083 272 N HN 0.055 nan 8.380 nan 0.000 0.504 273 G N 1.168 109.954 108.800 -0.024 0.000 2.757 273 G HA2 -0.289 3.672 3.960 0.001 0.000 0.638 273 G HA3 -0.289 3.672 3.960 0.001 0.000 0.638 273 G C 0.178 175.019 174.900 -0.098 0.000 1.344 273 G CA 0.096 45.169 45.100 -0.046 0.000 0.855 273 G HN 0.335 nan 8.290 nan 0.000 0.537 274 K N -1.172 119.093 120.400 -0.225 0.000 2.380 274 K HA 0.421 4.742 4.320 0.001 0.000 0.200 274 K C 1.162 177.580 176.600 -0.305 0.000 1.201 274 K CA 0.234 56.335 56.287 -0.310 0.000 0.916 274 K CB -0.017 32.164 32.500 -0.531 0.000 1.187 274 K HN 0.581 nan 8.250 nan 0.000 0.498 275 L N 3.429 124.432 121.223 -0.367 0.000 2.439 275 L HA 0.276 4.616 4.340 0.001 0.000 0.269 275 L C 0.307 177.095 176.870 -0.136 0.000 1.179 275 L CA -0.813 53.904 54.840 -0.205 0.000 0.828 275 L CB 0.633 42.613 42.059 -0.130 0.000 1.106 275 L HN 0.182 nan 8.230 nan 0.000 0.467 276 R N 1.851 122.274 120.500 -0.129 0.000 2.441 276 R HA 0.133 4.473 4.340 0.001 0.000 0.284 276 R C 0.722 176.860 176.300 -0.272 0.000 1.070 276 R CA -0.632 55.324 56.100 -0.241 0.000 1.047 276 R CB 1.055 31.092 30.300 -0.439 0.000 1.016 276 R HN 0.490 nan 8.270 nan 0.000 0.477 277 L N 3.026 124.094 121.223 -0.258 0.000 2.044 277 L HA -0.054 4.286 4.340 0.001 0.000 0.205 277 L C 1.953 178.708 176.870 -0.192 0.000 1.075 277 L CA 1.643 56.379 54.840 -0.173 0.000 0.747 277 L CB -0.283 41.706 42.059 -0.117 0.000 0.903 277 L HN 0.577 nan 8.230 nan 0.000 0.435 278 L N -0.998 120.028 121.223 -0.328 0.000 2.056 278 L HA -0.162 4.179 4.340 0.001 0.000 0.207 278 L C 1.950 178.801 176.870 -0.033 0.000 1.078 278 L CA 1.666 56.405 54.840 -0.168 0.000 0.749 278 L CB -0.716 41.254 42.059 -0.148 0.000 0.901 278 L HN 0.533 nan 8.230 nan 0.000 0.433 279 Y N -3.353 116.986 120.300 0.064 0.000 2.527 279 Y HA 0.382 4.933 4.550 0.002 0.000 0.247 279 Y C 1.603 177.540 175.900 0.061 0.000 1.138 279 Y CA -0.734 57.413 58.100 0.078 0.000 1.228 279 Y CB -0.302 38.202 38.460 0.073 0.000 1.252 279 Y HN 0.010 nan 8.280 nan 0.000 0.531 280 E N -0.083 120.142 120.200 0.042 0.000 2.476 280 E HA 0.063 4.414 4.350 0.001 0.000 0.193 280 E C 1.429 178.040 176.600 0.018 0.000 0.966 280 E CA 0.863 57.302 56.400 0.065 0.000 1.114 280 E CB -0.231 29.502 29.700 0.055 0.000 1.151 280 E HN 0.321 nan 8.360 nan 0.000 0.487 281 C N 1.381 120.671 119.300 -0.017 0.000 2.476 281 C HA -0.021 4.440 4.460 0.001 0.000 0.278 281 C C 2.425 177.430 174.990 0.024 0.000 1.274 281 C CA 0.769 59.792 59.018 0.008 0.000 1.713 281 C CB -1.218 26.515 27.740 -0.012 0.000 2.039 281 C HN 0.458 nan 8.230 nan 0.000 0.484 282 N N 1.115 119.827 118.700 0.020 0.000 2.043 282 N HA -0.121 4.619 4.740 0.001 0.000 0.193 282 N C -1.064 174.482 175.510 0.059 0.000 1.037 282 N CA 1.473 54.556 53.050 0.056 0.000 0.851 282 N CB -0.748 37.791 38.487 0.086 0.000 1.027 282 N HN 0.420 nan 8.380 nan 0.000 0.422 283 P HA -0.096 nan 4.420 nan 0.000 0.216 283 P C 1.117 178.453 177.300 0.059 0.000 1.153 283 P CA 1.122 64.217 63.100 -0.009 0.000 0.848 283 P CB 0.127 31.793 31.700 -0.056 0.000 0.787 284 M N -0.858 118.769 119.600 0.045 0.000 2.132 284 M HA -0.031 4.449 4.480 0.001 0.000 0.263 284 M C 2.121 178.456 176.300 0.059 0.000 1.065 284 M CA 1.547 56.869 55.300 0.038 0.000 1.122 284 M CB -2.080 30.503 32.600 -0.028 0.000 1.365 284 M HN -0.122 nan 8.290 nan 0.000 0.411 285 A N -0.783 122.078 122.820 0.068 0.000 1.883 285 A HA -0.248 4.073 4.320 0.001 0.000 0.217 285 A C 2.225 179.858 177.584 0.082 0.000 1.186 285 A CA 1.692 53.769 52.037 0.067 0.000 0.624 285 A CB -1.347 17.694 19.000 0.068 0.000 0.822 285 A HN 0.503 nan 8.150 nan 0.000 0.444 286 Y N 0.578 120.869 120.300 -0.016 0.000 2.114 286 Y HA -0.247 4.304 4.550 0.001 0.000 0.282 286 Y C 2.416 178.300 175.900 -0.027 0.000 1.165 286 Y CA 2.148 60.232 58.100 -0.028 0.000 1.148 286 Y CB -0.190 38.234 38.460 -0.059 0.000 0.972 286 Y HN 0.098 nan 8.280 nan 0.000 0.504 287 V N -0.153 119.804 119.914 0.070 0.000 2.343 287 V HA -0.361 3.760 4.120 0.001 0.000 0.247 287 V C 2.371 178.438 176.094 -0.045 0.000 1.051 287 V CA 1.872 64.173 62.300 0.003 0.000 1.036 287 V CB -0.628 31.258 31.823 0.105 0.000 0.654 287 V HN 0.434 nan 8.190 nan 0.000 0.451 288 M N -0.358 119.233 119.600 -0.015 0.000 2.080 288 M HA -0.178 4.303 4.480 0.001 0.000 0.260 288 M C 2.215 178.482 176.300 -0.055 0.000 1.068 288 M CA 1.752 57.039 55.300 -0.021 0.000 1.109 288 M CB -1.161 31.441 32.600 0.003 0.000 1.342 288 M HN 0.437 nan 8.290 nan 0.000 0.405 289 E N -0.353 119.797 120.200 -0.083 0.000 2.072 289 E HA -0.166 4.185 4.350 0.001 0.000 0.191 289 E C 1.972 178.487 176.600 -0.142 0.000 0.985 289 E CA 0.754 57.094 56.400 -0.100 0.000 0.801 289 E CB 0.060 29.700 29.700 -0.100 0.000 0.750 289 E HN 0.302 nan 8.360 nan 0.000 0.452 290 K N 0.205 120.468 120.400 -0.230 0.000 2.283 290 K HA -0.048 4.273 4.320 0.001 0.000 0.202 290 K C 1.688 178.214 176.600 -0.123 0.000 1.048 290 K CA 0.781 56.936 56.287 -0.220 0.000 0.948 290 K CB -0.049 32.253 32.500 -0.331 0.000 0.742 290 K HN 0.049 nan 8.250 nan 0.000 0.458 291 A N 0.114 122.875 122.820 -0.098 0.000 2.238 291 A HA 0.273 4.594 4.320 0.001 0.000 0.208 291 A C 1.203 178.758 177.584 -0.048 0.000 1.177 291 A CA 0.887 52.884 52.037 -0.066 0.000 0.804 291 A CB -0.145 18.822 19.000 -0.056 0.000 0.823 291 A HN 0.339 nan 8.150 nan 0.000 0.482 292 G N -2.202 106.568 108.800 -0.050 0.000 2.130 292 G HA2 0.062 4.023 3.960 0.001 0.000 0.216 292 G HA3 0.062 4.023 3.960 0.001 0.000 0.216 292 G C 0.585 175.474 174.900 -0.018 0.000 0.999 292 G CA 0.282 45.364 45.100 -0.031 0.000 0.686 292 G HN 1.314 nan 8.290 nan 0.000 0.515 293 G N -1.230 107.557 108.800 -0.021 0.000 3.119 293 G HA2 0.871 4.832 3.960 0.001 0.000 0.206 293 G HA3 0.871 4.832 3.960 0.001 0.000 0.206 293 G C -0.307 174.590 174.900 -0.005 0.000 1.313 293 G CA -0.777 44.321 45.100 -0.004 0.000 1.010 293 G HN 0.451 nan 8.290 nan 0.000 0.578 294 M N -0.810 118.792 119.600 0.004 0.000 2.575 294 M HA 0.643 5.124 4.480 0.001 0.000 0.284 294 M C -1.138 175.163 176.300 0.002 0.000 1.253 294 M CA -0.805 54.496 55.300 0.002 0.000 0.861 294 M CB 2.846 35.449 32.600 0.006 0.000 1.733 294 M HN 0.724 nan 8.290 nan 0.000 0.462 295 A N 1.033 123.851 122.820 -0.003 0.000 2.459 295 A HA 0.812 5.133 4.320 0.001 0.000 0.296 295 A C -1.093 176.477 177.584 -0.024 0.000 1.039 295 A CA -0.578 51.455 52.037 -0.007 0.000 0.698 295 A CB 1.990 20.999 19.000 0.015 0.000 1.261 295 A HN 0.723 nan 8.150 nan 0.000 0.405 296 T N -0.108 114.411 114.554 -0.058 0.000 2.883 296 T HA 0.560 4.911 4.350 0.001 0.000 0.301 296 T C 1.010 175.644 174.700 -0.110 0.000 1.158 296 T CA 0.489 62.545 62.100 -0.074 0.000 1.007 296 T CB 1.486 70.309 68.868 -0.074 0.000 1.186 296 T HN 1.329 nan 8.240 nan 0.000 0.499 297 T N -0.143 114.347 114.554 -0.107 0.000 3.129 297 T HA 0.408 4.759 4.350 0.001 0.000 0.251 297 T C 1.669 176.249 174.700 -0.201 0.000 1.117 297 T CA 1.106 63.134 62.100 -0.120 0.000 1.034 297 T CB -0.183 68.639 68.868 -0.075 0.000 0.968 297 T HN 1.513 nan 8.240 nan 0.000 0.526 298 G N 1.871 110.504 108.800 -0.278 0.000 2.420 298 G HA2 -0.311 3.649 3.960 0.001 0.000 0.221 298 G HA3 -0.311 3.649 3.960 0.001 0.000 0.221 298 G C 1.048 175.568 174.900 -0.632 0.000 1.117 298 G CA 0.363 45.053 45.100 -0.682 0.000 0.657 298 G HN 0.513 nan 8.290 nan 0.000 0.512 299 K N 1.192 121.434 120.400 -0.264 0.000 2.137 299 K HA 0.227 4.548 4.320 0.001 0.000 0.202 299 K C 1.140 177.726 176.600 -0.024 0.000 1.052 299 K CA 1.429 57.691 56.287 -0.042 0.000 0.961 299 K CB 0.089 32.607 32.500 0.029 0.000 0.741 299 K HN 0.788 nan 8.250 nan 0.000 0.452 300 E N -0.717 119.457 120.200 -0.044 0.000 2.435 300 E HA 0.532 4.883 4.350 0.001 0.000 0.272 300 E C -1.502 175.082 176.600 -0.027 0.000 1.031 300 E CA -1.123 55.266 56.400 -0.020 0.000 0.872 300 E CB 0.936 30.634 29.700 -0.003 0.000 1.588 300 E HN -0.058 nan 8.360 nan 0.000 0.460 301 A N 0.630 123.444 122.820 -0.010 0.000 2.407 301 A HA 0.293 4.613 4.320 0.001 0.000 0.248 301 A C 1.016 178.599 177.584 -0.001 0.000 1.082 301 A CA -0.399 51.635 52.037 -0.005 0.000 0.785 301 A CB 0.745 19.750 19.000 0.009 0.000 1.020 301 A HN 0.436 nan 8.150 nan 0.000 0.489 302 V N 2.330 122.244 119.914 0.001 0.000 2.407 302 V HA -0.211 3.910 4.120 0.001 0.000 0.248 302 V C 2.344 178.455 176.094 0.028 0.000 1.055 302 V CA 2.018 64.322 62.300 0.007 0.000 1.049 302 V CB -0.765 31.064 31.823 0.010 0.000 0.662 302 V HN 0.806 nan 8.190 nan 0.000 0.455 303 L N -0.259 120.992 121.223 0.046 0.000 2.265 303 L HA -0.163 4.177 4.340 0.001 0.000 0.215 303 L C 1.750 178.659 176.870 0.065 0.000 1.117 303 L CA 1.278 56.164 54.840 0.076 0.000 0.782 303 L CB -0.495 41.622 42.059 0.097 0.000 0.914 303 L HN 0.406 nan 8.230 nan 0.000 0.441 304 D N -0.780 119.644 120.400 0.041 0.000 2.349 304 D HA 0.065 4.706 4.640 0.001 0.000 0.214 304 D C 0.558 176.870 176.300 0.020 0.000 1.063 304 D CA 0.201 54.220 54.000 0.033 0.000 0.847 304 D CB 0.531 41.346 40.800 0.026 0.000 0.933 304 D HN 0.029 nan 8.370 nan 0.000 0.513 305 V N 2.258 122.181 119.914 0.014 0.000 2.529 305 V HA 0.022 4.143 4.120 0.001 0.000 0.292 305 V C 0.745 176.837 176.094 -0.004 0.000 1.028 305 V CA -0.004 62.297 62.300 0.001 0.000 1.074 305 V CB 0.739 32.558 31.823 -0.007 0.000 0.958 305 V HN -0.024 nan 8.190 nan 0.000 0.481 306 I N 8.004 128.568 120.570 -0.010 0.000 2.291 306 I HA 0.304 4.475 4.170 0.001 0.000 0.290 306 I C -2.015 174.083 176.117 -0.032 0.000 1.050 306 I CA -1.606 59.681 61.300 -0.021 0.000 1.245 306 I CB 1.090 39.081 38.000 -0.016 0.000 1.405 306 I HN 0.474 nan 8.210 nan 0.000 0.478 307 P HA 0.124 nan 4.420 nan 0.000 0.272 307 P C 0.643 177.912 177.300 -0.052 0.000 1.230 307 P CA -0.137 62.929 63.100 -0.056 0.000 0.788 307 P CB 0.747 32.399 31.700 -0.079 0.000 0.949 308 T N -3.686 110.840 114.554 -0.046 0.000 2.966 308 T HA 0.240 4.591 4.350 0.001 0.000 0.254 308 T C -0.214 174.464 174.700 -0.038 0.000 0.961 308 T CA -0.081 61.997 62.100 -0.037 0.000 0.915 308 T CB -0.217 68.637 68.868 -0.024 0.000 1.186 308 T HN 0.251 nan 8.240 nan 0.000 0.505 309 D N 0.919 121.292 120.400 -0.046 0.000 2.780 309 D HA 0.443 5.084 4.640 0.001 0.000 0.242 309 D C 1.307 177.552 176.300 -0.091 0.000 1.135 309 D CA -0.746 53.225 54.000 -0.048 0.000 0.859 309 D CB 2.129 42.919 40.800 -0.018 0.000 1.530 309 D HN 0.275 nan 8.370 nan 0.000 0.493 310 I N -1.062 119.422 120.570 -0.144 0.000 2.454 310 I HA -0.156 4.015 4.170 0.001 0.000 0.254 310 I C 0.568 176.489 176.117 -0.328 0.000 1.156 310 I CA 1.260 62.409 61.300 -0.252 0.000 1.433 310 I CB -0.065 37.740 38.000 -0.325 0.000 1.082 310 I HN 0.349 nan 8.210 nan 0.000 0.432 311 H N 2.369 121.438 119.070 -0.001 0.000 2.505 311 H HA 0.232 4.789 4.556 0.001 0.000 0.289 311 H C 0.406 175.696 175.328 -0.063 0.000 1.052 311 H CA -0.269 55.778 56.048 -0.002 0.000 1.156 311 H CB -0.205 29.582 29.762 0.042 0.000 1.507 311 H HN 0.637 nan 8.280 nan 0.000 0.548 312 Q N 1.059 120.849 119.800 -0.017 0.000 2.421 312 Q HA 0.206 4.547 4.340 0.001 0.000 0.255 312 Q C -0.431 175.527 176.000 -0.070 0.000 1.013 312 Q CA -0.132 55.652 55.803 -0.033 0.000 0.895 312 Q CB 1.366 30.078 28.738 -0.044 0.000 1.271 312 Q HN 0.180 nan 8.270 nan 0.000 0.460 313 R N 0.310 120.776 120.500 -0.056 0.000 2.691 313 R HA 0.821 5.162 4.340 0.001 0.000 0.259 313 R C -1.149 175.110 176.300 -0.068 0.000 1.048 313 R CA -0.320 55.734 56.100 -0.076 0.000 1.086 313 R CB 1.932 32.192 30.300 -0.068 0.000 1.166 313 R HN 0.796 nan 8.270 nan 0.000 0.526 314 A N 1.606 124.381 122.820 -0.075 0.000 2.520 314 A HA 0.565 4.886 4.320 0.001 0.000 0.298 314 A C -2.716 174.835 177.584 -0.055 0.000 1.051 314 A CA -1.673 50.330 52.037 -0.057 0.000 0.690 314 A CB 1.689 20.657 19.000 -0.055 0.000 1.281 314 A HN 0.444 nan 8.150 nan 0.000 0.402 315 P HA 0.489 nan 4.420 nan 0.000 0.282 315 P C -0.817 176.447 177.300 -0.059 0.000 1.249 315 P CA -0.336 62.739 63.100 -0.041 0.000 0.806 315 P CB 1.766 33.446 31.700 -0.033 0.000 0.984 316 V N 4.210 124.086 119.914 -0.065 0.000 2.733 316 V HA 0.518 4.639 4.120 0.001 0.000 0.306 316 V C -1.213 174.783 176.094 -0.163 0.000 1.084 316 V CA -0.779 61.480 62.300 -0.068 0.000 0.905 316 V CB 1.713 33.557 31.823 0.035 0.000 1.010 316 V HN 0.278 nan 8.190 nan 0.000 0.424 317 I N 7.597 128.031 120.570 -0.227 0.000 2.466 317 I HA 0.729 4.900 4.170 0.001 0.000 0.289 317 I C -0.687 175.341 176.117 -0.149 0.000 1.026 317 I CA -0.271 60.831 61.300 -0.330 0.000 1.078 317 I CB 1.790 39.342 38.000 -0.747 0.000 1.249 317 I HN 0.667 nan 8.210 nan 0.000 0.429 318 L N 4.074 125.283 121.223 -0.024 0.000 2.479 318 L HA 1.167 5.507 4.340 0.001 0.000 0.255 318 L C -0.077 176.842 176.870 0.080 0.000 1.026 318 L CA -0.317 54.548 54.840 0.042 0.000 0.842 318 L CB 1.637 43.754 42.059 0.096 0.000 1.444 318 L HN 0.779 nan 8.230 nan 0.000 0.409 319 G N -0.586 108.251 108.800 0.062 0.000 2.291 319 G HA2 0.180 4.141 3.960 0.001 0.000 0.249 319 G HA3 0.180 4.141 3.960 0.001 0.000 0.249 319 G C -1.165 173.772 174.900 0.062 0.000 1.340 319 G CA -0.384 44.763 45.100 0.077 0.000 1.017 319 G HN 0.828 nan 8.290 nan 0.000 0.470 320 S N 2.995 118.745 115.700 0.084 0.000 2.552 320 S HA 0.328 4.799 4.470 0.001 0.000 0.289 320 S C -0.824 173.822 174.600 0.076 0.000 1.304 320 S CA 0.151 58.397 58.200 0.077 0.000 1.063 320 S CB 1.597 64.857 63.200 0.100 0.000 0.848 320 S HN 0.522 nan 8.310 nan 0.000 0.499 321 P HA -0.121 nan 4.420 nan 0.000 0.216 321 P C 0.595 177.935 177.300 0.067 0.000 1.153 321 P CA 1.134 64.263 63.100 0.049 0.000 0.848 321 P CB 0.081 31.802 31.700 0.035 0.000 0.787 322 D N -0.270 120.179 120.400 0.083 0.000 2.178 322 D HA -0.127 4.514 4.640 0.001 0.000 0.201 322 D C 1.658 178.041 176.300 0.139 0.000 0.980 322 D CA 0.968 55.028 54.000 0.101 0.000 0.842 322 D CB -0.599 40.264 40.800 0.104 0.000 0.948 322 D HN 0.196 nan 8.370 nan 0.000 0.472 323 D N -0.043 120.457 120.400 0.166 0.000 2.103 323 D HA -0.066 4.574 4.640 0.001 0.000 0.199 323 D C 2.297 178.678 176.300 0.134 0.000 0.978 323 D CA 0.478 54.612 54.000 0.224 0.000 0.829 323 D CB -0.060 40.913 40.800 0.288 0.000 0.981 323 D HN 0.082 nan 8.370 nan 0.000 0.464 324 V N 1.488 121.447 119.914 0.075 0.000 2.358 324 V HA -0.182 3.939 4.120 0.001 0.000 0.246 324 V C 2.714 178.850 176.094 0.070 0.000 1.047 324 V CA 0.951 63.265 62.300 0.024 0.000 1.035 324 V CB -0.459 31.364 31.823 0.001 0.000 0.658 324 V HN 0.157 nan 8.190 nan 0.000 0.452 325 L N -0.018 121.247 121.223 0.069 0.000 1.989 325 L HA -0.253 4.088 4.340 0.001 0.000 0.211 325 L C 2.691 179.603 176.870 0.069 0.000 1.071 325 L CA 2.291 57.169 54.840 0.064 0.000 0.749 325 L CB -0.573 41.520 42.059 0.056 0.000 0.890 325 L HN 0.436 nan 8.230 nan 0.000 0.431 326 E N -0.112 120.148 120.200 0.100 0.000 2.118 326 E HA -0.298 4.053 4.350 0.001 0.000 0.195 326 E C 2.141 178.803 176.600 0.103 0.000 0.992 326 E CA 1.414 57.891 56.400 0.127 0.000 0.804 326 E CB -0.140 29.679 29.700 0.198 0.000 0.741 326 E HN 0.435 nan 8.360 nan 0.000 0.458 327 F N 0.850 120.687 119.950 -0.188 0.000 2.234 327 F HA -0.091 4.436 4.527 0.001 0.000 0.299 327 F C 1.790 177.495 175.800 -0.158 0.000 1.087 327 F CA 0.994 58.726 58.000 -0.447 0.000 1.340 327 F CB 0.016 38.483 39.000 -0.888 0.000 1.031 327 F HN -0.008 nan 8.300 nan 0.000 0.500 328 L N 0.133 121.324 121.223 -0.055 0.000 2.156 328 L HA -0.167 4.174 4.340 0.001 0.000 0.208 328 L C 2.500 179.332 176.870 -0.063 0.000 1.095 328 L CA 1.108 55.910 54.840 -0.063 0.000 0.770 328 L CB -0.596 41.488 42.059 0.040 0.000 0.914 328 L HN 0.040 nan 8.230 nan 0.000 0.439 329 K N -0.290 120.084 120.400 -0.043 0.000 2.063 329 K HA -0.171 4.150 4.320 0.001 0.000 0.208 329 K C 1.979 178.548 176.600 -0.051 0.000 1.048 329 K CA 1.418 57.690 56.287 -0.025 0.000 0.928 329 K CB -0.136 32.365 32.500 0.002 0.000 0.713 329 K HN 0.153 nan 8.250 nan 0.000 0.442 330 V N 0.111 119.961 119.914 -0.108 0.000 2.453 330 V HA -0.228 3.893 4.120 0.001 0.000 0.247 330 V C 1.936 177.986 176.094 -0.073 0.000 1.048 330 V CA 1.425 63.680 62.300 -0.075 0.000 1.049 330 V CB -0.538 31.244 31.823 -0.068 0.000 0.672 330 V HN 0.290 nan 8.190 nan 0.000 0.457 331 Y N 1.251 121.287 120.300 -0.439 0.000 2.352 331 Y HA -0.214 4.337 4.550 0.001 0.000 0.292 331 Y C 2.510 178.337 175.900 -0.121 0.000 1.136 331 Y CA 1.967 59.863 58.100 -0.340 0.000 1.227 331 Y CB 0.095 38.269 38.460 -0.477 0.000 0.991 331 Y HN 0.318 nan 8.280 nan 0.000 0.545 332 E N 1.028 121.225 120.200 -0.004 0.000 2.047 332 E HA -0.217 4.134 4.350 0.001 0.000 0.191 332 E C 2.163 178.710 176.600 -0.089 0.000 0.987 332 E CA 1.652 58.035 56.400 -0.028 0.000 0.799 332 E CB -0.359 29.340 29.700 -0.002 0.000 0.752 332 E HN 0.399 nan 8.360 nan 0.000 0.449 333 K N -0.749 119.596 120.400 -0.091 0.000 2.160 333 K HA -0.199 4.122 4.320 0.001 0.000 0.206 333 K C 0.775 177.171 176.600 -0.340 0.000 1.047 333 K CA 1.583 57.755 56.287 -0.192 0.000 0.930 333 K CB -0.208 32.172 32.500 -0.200 0.000 0.720 333 K HN 0.299 nan 8.250 nan 0.000 0.450 334 H N -0.685 118.267 119.070 -0.195 0.000 2.519 334 H HA 0.232 4.789 4.556 0.001 0.000 0.289 334 H C 0.692 175.868 175.328 -0.254 0.000 1.040 334 H CA 0.300 56.221 56.048 -0.212 0.000 1.165 334 H CB 0.689 30.313 29.762 -0.229 0.000 1.462 334 H HN 0.177 nan 8.280 nan 0.000 0.555 335 S N -0.447 115.151 115.700 -0.170 0.000 4.158 335 S HA -0.223 4.248 4.470 0.001 0.000 0.553 335 S C 0.607 175.042 174.600 -0.276 0.000 1.866 335 S CA 1.452 59.553 58.200 -0.164 0.000 4.249 335 S CB -1.281 61.854 63.200 -0.108 0.000 0.211 335 S HN 0.850 nan 8.310 nan 0.000 0.455 336 A N 0.000 122.651 122.820 -0.282 0.000 2.254 336 A HA 0.000 4.321 4.320 0.001 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.001 19.000 0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486