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 1m6x_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQFDILCKTP PKVLVRQFVE RFERPSGEKI ASCAAELTYL CWMITHNGTA DATA SEQUENCE IKRATFMSYN TIISNSLSFD IVNKSLQFKY KTQKATILEA SLKKLIPAWE DATA SEQUENCE FTIIPYNGXX XXSDITDIVS SLQLQFESXX XXXXGNSHSK KMLKALLSEG DATA SEQUENCE ESIWEITEKI LNSFEYTSRF TKTKTLYQFL FLATFINCGR FSDIKNVDPK DATA SEQUENCE SFKLVQNKYL GVIIQCLVTE TKTSVSRHIY FFSARGRIDP LVYLDEFLRN DATA SEQUENCE SEPVLKRVNR TGNSSSNKQE YQLLKDNLVR SYNKALKKNA PYPIFAIKNG DATA SEQUENCE PKSHIGRHLM TSFLSMKGLT ELTNVVGNWS DKXXXXXXXX XXXXQITAIP DATA SEQUENCE DHYFALVSRY YAYDPISKEM IALKDETNPI EEWQHIEQLK GSAEGSIRYP DATA SEQUENCE AWNGIISQEV LDYLSSYINR R 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.641 174.600 0.068 0.000 1.055 2 S CA 0.000 58.243 58.200 0.072 0.000 1.107 2 S CB 0.000 63.266 63.200 0.110 0.000 0.593 3 Q N -0.104 119.758 119.800 0.104 0.000 2.103 3 Q HA -0.202 4.138 4.340 0.001 0.000 0.213 3 Q C 1.575 177.586 176.000 0.020 0.000 1.008 3 Q CA 2.447 58.314 55.803 0.106 0.000 0.879 3 Q CB -0.444 28.432 28.738 0.230 0.000 0.946 3 Q HN 0.700 nan 8.270 nan 0.000 0.413 4 F N 2.132 122.033 119.950 -0.082 0.000 2.095 4 F HA -0.234 4.293 4.527 0.001 0.000 0.298 4 F C 1.769 177.409 175.800 -0.267 0.000 1.104 4 F CA 1.754 59.550 58.000 -0.340 0.000 1.232 4 F CB -0.272 38.617 39.000 -0.184 0.000 0.987 4 F HN 0.068 nan 8.300 nan 0.000 0.475 5 D N 0.553 120.844 120.400 -0.181 0.000 2.149 5 D HA -0.216 4.425 4.640 0.001 0.000 0.198 5 D C 2.459 178.586 176.300 -0.289 0.000 0.990 5 D CA 1.968 55.825 54.000 -0.239 0.000 0.839 5 D CB -0.383 40.378 40.800 -0.066 0.000 0.948 5 D HN 0.384 nan 8.370 nan 0.000 0.460 6 I N 0.514 120.951 120.570 -0.221 0.000 2.252 6 I HA -0.234 3.937 4.170 0.001 0.000 0.245 6 I C 2.506 178.453 176.117 -0.283 0.000 1.102 6 I CA 0.391 61.574 61.300 -0.194 0.000 1.385 6 I CB -0.220 37.709 38.000 -0.118 0.000 1.064 6 I HN -0.023 nan 8.210 nan 0.000 0.414 7 L N 0.842 121.824 121.223 -0.403 0.000 2.012 7 L HA -0.252 4.088 4.340 0.001 0.000 0.210 7 L C 2.523 179.088 176.870 -0.509 0.000 1.073 7 L CA 1.963 56.505 54.840 -0.496 0.000 0.748 7 L CB -0.624 41.008 42.059 -0.712 0.000 0.891 7 L HN 0.303 nan 8.230 nan 0.000 0.431 8 C N -0.259 118.675 119.300 -0.610 0.000 2.419 8 C HA -0.086 4.375 4.460 0.001 0.000 0.283 8 C C 2.521 177.334 174.990 -0.294 0.000 1.373 8 C CA 0.471 59.203 59.018 -0.477 0.000 1.781 8 C CB -1.124 26.288 27.740 -0.546 0.000 1.886 8 C HN 0.453 nan 8.230 nan 0.000 0.520 9 K N 0.031 120.274 120.400 -0.262 0.000 2.323 9 K HA 0.058 4.378 4.320 0.001 0.000 0.197 9 K C 0.690 177.194 176.600 -0.160 0.000 1.043 9 K CA 0.477 56.658 56.287 -0.176 0.000 0.997 9 K CB -0.319 32.094 32.500 -0.144 0.000 0.807 9 K HN 0.395 nan 8.250 nan 0.000 0.497 10 T N 4.053 118.487 114.554 -0.200 0.000 2.832 10 T HA 0.237 4.588 4.350 0.001 0.000 0.296 10 T C -2.532 172.061 174.700 -0.178 0.000 0.968 10 T CA -1.329 60.664 62.100 -0.179 0.000 1.107 10 T CB 1.399 70.144 68.868 -0.204 0.000 0.916 10 T HN -0.092 nan 8.240 nan 0.000 0.517 11 P HA 0.199 nan 4.420 nan 0.000 0.276 11 P C -1.892 175.354 177.300 -0.090 0.000 1.230 11 P CA -1.453 61.595 63.100 -0.087 0.000 0.776 11 P CB 0.392 32.060 31.700 -0.054 0.000 0.888 12 P HA -0.311 nan 4.420 nan 0.000 0.216 12 P C 1.415 178.722 177.300 0.012 0.000 1.167 12 P CA 2.252 65.355 63.100 0.005 0.000 0.933 12 P CB -0.228 31.523 31.700 0.084 0.000 0.793 13 K N -0.587 119.823 120.400 0.018 0.000 2.113 13 K HA -0.132 4.188 4.320 0.001 0.000 0.208 13 K C 1.779 178.386 176.600 0.012 0.000 1.047 13 K CA 1.867 58.168 56.287 0.023 0.000 0.928 13 K CB -1.420 31.090 32.500 0.017 0.000 0.716 13 K HN 0.016 nan 8.250 nan 0.000 0.446 14 V N 2.141 122.046 119.914 -0.014 0.000 2.343 14 V HA -0.227 3.894 4.120 0.001 0.000 0.247 14 V C 2.504 178.587 176.094 -0.019 0.000 1.051 14 V CA 1.591 63.878 62.300 -0.021 0.000 1.036 14 V CB -0.533 31.264 31.823 -0.044 0.000 0.654 14 V HN 0.289 nan 8.190 nan 0.000 0.451 15 L N -0.263 120.924 121.223 -0.060 0.000 1.970 15 L HA -0.188 4.152 4.340 0.001 0.000 0.212 15 L C 2.525 179.425 176.870 0.050 0.000 1.071 15 L CA 1.609 56.409 54.840 -0.068 0.000 0.751 15 L CB -0.815 41.103 42.059 -0.235 0.000 0.889 15 L HN 0.196 nan 8.230 nan 0.000 0.432 16 V N -0.278 119.680 119.914 0.073 0.000 2.324 16 V HA -0.330 3.791 4.120 0.001 0.000 0.250 16 V C 2.618 178.804 176.094 0.153 0.000 1.060 16 V CA 2.047 64.432 62.300 0.141 0.000 1.042 16 V CB -0.771 31.117 31.823 0.108 0.000 0.650 16 V HN 0.412 nan 8.190 nan 0.000 0.450 17 R N 0.551 121.104 120.500 0.088 0.000 2.113 17 R HA -0.215 4.125 4.340 0.001 0.000 0.231 17 R C 2.450 178.799 176.300 0.082 0.000 1.129 17 R CA 2.219 58.359 56.100 0.067 0.000 0.915 17 R CB -0.693 29.628 30.300 0.036 0.000 0.837 17 R HN 0.616 nan 8.270 nan 0.000 0.430 18 Q N -0.988 118.858 119.800 0.076 0.000 2.173 18 Q HA -0.239 4.102 4.340 0.001 0.000 0.208 18 Q C 2.024 178.108 176.000 0.140 0.000 0.989 18 Q CA 1.838 57.689 55.803 0.079 0.000 0.872 18 Q CB -0.394 28.379 28.738 0.058 0.000 0.909 18 Q HN 0.363 nan 8.270 nan 0.000 0.420 19 F N 0.673 120.646 119.950 0.037 0.000 2.186 19 F HA -0.158 4.369 4.527 0.001 0.000 0.299 19 F C 1.883 177.770 175.800 0.145 0.000 1.090 19 F CA 0.905 58.954 58.000 0.083 0.000 1.307 19 F CB -0.094 38.936 39.000 0.051 0.000 1.019 19 F HN -0.193 nan 8.300 nan 0.000 0.489 20 V N 0.308 120.219 119.914 -0.005 0.000 2.323 20 V HA -0.239 3.881 4.120 0.001 0.000 0.244 20 V C 2.177 178.268 176.094 -0.006 0.000 1.041 20 V CA 2.019 64.265 62.300 -0.090 0.000 1.025 20 V CB -0.829 30.987 31.823 -0.011 0.000 0.656 20 V HN 0.256 nan 8.190 nan 0.000 0.451 21 E N 0.269 120.475 120.200 0.010 0.000 2.147 21 E HA -0.281 4.070 4.350 0.001 0.000 0.199 21 E C 2.386 178.965 176.600 -0.036 0.000 1.005 21 E CA 1.440 57.840 56.400 0.001 0.000 0.810 21 E CB -0.260 29.442 29.700 0.002 0.000 0.736 21 E HN 0.545 nan 8.360 nan 0.000 0.460 22 R N -0.339 120.115 120.500 -0.076 0.000 2.127 22 R HA -0.133 4.208 4.340 0.001 0.000 0.238 22 R C 1.426 177.458 176.300 -0.446 0.000 1.134 22 R CA 1.116 57.059 56.100 -0.261 0.000 0.975 22 R CB -0.149 29.933 30.300 -0.363 0.000 0.865 22 R HN 0.183 nan 8.270 nan 0.000 0.447 23 F N 0.106 119.847 119.950 -0.348 0.000 2.727 23 F HA 0.163 4.690 4.527 0.001 0.000 0.302 23 F C 1.771 177.533 175.800 -0.063 0.000 1.097 23 F CA 0.005 57.818 58.000 -0.312 0.000 1.330 23 F CB 0.176 38.839 39.000 -0.561 0.000 1.084 23 F HN -0.041 nan 8.300 nan 0.000 0.578 24 E N 0.107 120.355 120.200 0.080 0.000 2.033 24 E HA 0.016 4.366 4.350 0.001 0.000 0.189 24 E C 1.025 177.665 176.600 0.067 0.000 0.979 24 E CA 0.585 57.035 56.400 0.084 0.000 0.802 24 E CB 0.162 29.892 29.700 0.049 0.000 0.763 24 E HN -0.028 nan 8.360 nan 0.000 0.449 25 R N 1.334 121.847 120.500 0.022 0.000 3.559 25 R HA 0.217 4.557 4.340 0.001 0.000 0.273 25 R C -2.568 173.729 176.300 -0.004 0.000 1.423 25 R CA -2.253 53.857 56.100 0.016 0.000 1.581 25 R CB 0.099 30.400 30.300 0.002 0.000 1.338 25 R HN 0.033 nan 8.270 nan 0.000 0.667 26 P HA -0.161 nan 4.420 nan 0.000 0.241 26 P C -0.415 176.884 177.300 -0.002 0.000 1.093 26 P CA 1.030 64.148 63.100 0.030 0.000 0.843 26 P CB 0.161 31.968 31.700 0.179 0.000 0.760 27 S N 2.466 118.112 115.700 -0.090 0.000 2.521 27 S HA 0.574 5.045 4.470 0.001 0.000 0.295 27 S C 1.632 176.206 174.600 -0.044 0.000 1.098 27 S CA -0.162 58.012 58.200 -0.044 0.000 0.999 27 S CB 1.273 64.441 63.200 -0.054 0.000 1.034 27 S HN 0.363 nan 8.310 nan 0.000 0.483 28 G N 2.662 111.517 108.800 0.091 0.000 2.440 28 G HA2 -0.149 3.811 3.960 0.001 0.000 0.218 28 G HA3 -0.149 3.811 3.960 0.001 0.000 0.218 28 G C 1.032 176.004 174.900 0.121 0.000 1.154 28 G CA 0.957 46.197 45.100 0.233 0.000 0.767 28 G HN 0.836 nan 8.290 nan 0.000 0.552 29 E N 0.470 120.698 120.200 0.047 0.000 2.058 29 E HA -0.157 4.194 4.350 0.001 0.000 0.194 29 E C 2.580 179.160 176.600 -0.034 0.000 0.997 29 E CA 1.233 57.644 56.400 0.018 0.000 0.801 29 E CB -0.101 29.602 29.700 0.006 0.000 0.746 29 E HN 0.430 nan 8.360 nan 0.000 0.450 30 K N 0.298 120.638 120.400 -0.099 0.000 2.031 30 K HA -0.070 4.251 4.320 0.001 0.000 0.205 30 K C 2.184 178.604 176.600 -0.299 0.000 1.049 30 K CA 0.844 57.027 56.287 -0.173 0.000 0.939 30 K CB -0.039 32.342 32.500 -0.199 0.000 0.717 30 K HN 0.090 nan 8.250 nan 0.000 0.438 31 I N 1.585 121.852 120.570 -0.506 0.000 2.361 31 I HA -0.169 4.002 4.170 0.001 0.000 0.251 31 I C 2.433 178.279 176.117 -0.452 0.000 1.133 31 I CA 1.049 61.850 61.300 -0.830 0.000 1.413 31 I CB -1.370 35.693 38.000 -1.562 0.000 1.073 31 I HN 0.086 nan 8.210 nan 0.000 0.424 32 A N 0.013 122.748 122.820 -0.142 0.000 2.125 32 A HA -0.102 4.218 4.320 0.001 0.000 0.219 32 A C 2.364 179.988 177.584 0.067 0.000 1.156 32 A CA 1.606 53.721 52.037 0.130 0.000 0.671 32 A CB -0.417 18.708 19.000 0.208 0.000 0.794 32 A HN 0.421 nan 8.150 nan 0.000 0.459 33 S N -1.172 114.533 115.700 0.007 0.000 2.524 33 S HA -0.046 4.425 4.470 0.001 0.000 0.215 33 S C 1.730 176.366 174.600 0.060 0.000 0.986 33 S CA 0.394 58.615 58.200 0.035 0.000 0.911 33 S CB -0.539 62.676 63.200 0.024 0.000 0.805 33 S HN 0.948 nan 8.310 nan 0.000 0.501 34 C N 2.097 121.438 119.300 0.069 0.000 2.400 34 C HA 0.040 4.500 4.460 0.001 0.000 0.291 34 C C 2.618 177.685 174.990 0.128 0.000 1.372 34 C CA 0.033 59.176 59.018 0.208 0.000 1.800 34 C CB -1.784 26.194 27.740 0.397 0.000 1.869 34 C HN 0.513 nan 8.230 nan 0.000 0.533 35 A N 2.363 125.219 122.820 0.059 0.000 1.883 35 A HA -0.168 4.152 4.320 0.001 0.000 0.222 35 A C 2.715 180.307 177.584 0.013 0.000 1.339 35 A CA 3.951 55.987 52.037 -0.002 0.000 0.692 35 A CB -1.687 17.325 19.000 0.020 0.000 0.845 35 A HN 1.354 nan 8.150 nan 0.000 0.467 36 A N -1.084 121.795 122.820 0.097 0.000 1.892 36 A HA -0.230 4.091 4.320 0.001 0.000 0.218 36 A C 1.944 179.673 177.584 0.242 0.000 1.188 36 A CA 2.108 54.291 52.037 0.243 0.000 0.631 36 A CB -0.727 18.462 19.000 0.315 0.000 0.822 36 A HN 0.711 nan 8.150 nan 0.000 0.447 37 E N -0.904 119.366 120.200 0.117 0.000 2.051 37 E HA -0.177 4.174 4.350 0.001 0.000 0.192 37 E C 1.930 178.464 176.600 -0.110 0.000 0.991 37 E CA 1.149 57.568 56.400 0.031 0.000 0.799 37 E CB -0.268 29.460 29.700 0.046 0.000 0.748 37 E HN 0.450 nan 8.360 nan 0.000 0.449 38 L N 1.045 122.135 121.223 -0.221 0.000 2.079 38 L HA -0.204 4.136 4.340 0.001 0.000 0.210 38 L C 2.100 178.857 176.870 -0.189 0.000 1.081 38 L CA 1.883 56.493 54.840 -0.383 0.000 0.752 38 L CB -0.741 41.084 42.059 -0.391 0.000 0.896 38 L HN 0.097 nan 8.230 nan 0.000 0.433 39 T N -1.647 112.899 114.554 -0.013 0.000 2.614 39 T HA -0.267 4.084 4.350 0.001 0.000 0.263 39 T C 1.639 176.513 174.700 0.290 0.000 1.055 39 T CA 1.833 64.032 62.100 0.165 0.000 1.162 39 T CB -0.667 68.261 68.868 0.101 0.000 0.863 39 T HN 0.474 nan 8.240 nan 0.000 0.414 40 Y N 1.875 122.301 120.300 0.210 0.000 2.102 40 Y HA -0.220 4.330 4.550 0.001 0.000 0.280 40 Y C 2.062 178.042 175.900 0.133 0.000 1.178 40 Y CA 1.362 59.577 58.100 0.192 0.000 1.146 40 Y CB -0.591 37.926 38.460 0.096 0.000 0.968 40 Y HN 0.141 nan 8.280 nan 0.000 0.504 41 L N -1.348 119.923 121.223 0.079 0.000 1.976 41 L HA -0.320 4.020 4.340 0.001 0.000 0.209 41 L C 2.676 179.487 176.870 -0.098 0.000 1.071 41 L CA 1.622 56.407 54.840 -0.091 0.000 0.746 41 L CB -1.151 40.751 42.059 -0.261 0.000 0.890 41 L HN 0.326 nan 8.230 nan 0.000 0.432 42 C N -0.917 118.321 119.300 -0.104 0.000 2.403 42 C HA -0.237 4.223 4.460 0.001 0.000 0.279 42 C C 2.600 177.589 174.990 -0.001 0.000 1.269 42 C CA 0.523 59.425 59.018 -0.193 0.000 1.774 42 C CB -1.118 26.308 27.740 -0.523 0.000 1.993 42 C HN 0.741 nan 8.230 nan 0.000 0.496 43 W N 0.704 122.013 121.300 0.016 0.000 2.413 43 W HA -0.086 4.574 4.660 0.001 0.000 0.315 43 W C 2.135 178.687 176.519 0.055 0.000 1.186 43 W CA 1.071 58.500 57.345 0.140 0.000 1.326 43 W CB -0.653 28.834 29.460 0.044 0.000 1.153 43 W HN 0.171 nan 8.180 nan 0.000 0.489 44 M N 0.910 120.529 119.600 0.031 0.000 2.143 44 M HA -0.256 4.224 4.480 0.001 0.000 0.258 44 M C 2.010 178.237 176.300 -0.122 0.000 1.071 44 M CA 1.525 56.752 55.300 -0.122 0.000 1.088 44 M CB -1.704 30.724 32.600 -0.287 0.000 1.360 44 M HN 0.094 nan 8.290 nan 0.000 0.404 45 I N -0.091 120.414 120.570 -0.108 0.000 2.072 45 I HA -0.296 3.874 4.170 0.001 0.000 0.235 45 I C 2.356 178.392 176.117 -0.136 0.000 1.058 45 I CA 2.001 63.234 61.300 -0.111 0.000 1.320 45 I CB -0.937 36.994 38.000 -0.115 0.000 1.047 45 I HN 0.352 nan 8.210 nan 0.000 0.397 46 T N -2.237 112.234 114.554 -0.138 0.000 2.946 46 T HA -0.210 4.141 4.350 0.001 0.000 0.271 46 T C 1.155 175.549 174.700 -0.509 0.000 1.104 46 T CA 1.557 63.512 62.100 -0.242 0.000 1.114 46 T CB -0.523 68.249 68.868 -0.161 0.000 0.867 46 T HN 0.442 nan 8.240 nan 0.000 0.513 47 H N -0.018 118.792 119.070 -0.432 0.000 2.893 47 H HA 0.379 4.935 4.556 0.001 0.000 0.270 47 H C 0.402 175.572 175.328 -0.265 0.000 1.095 47 H CA -0.647 55.126 56.048 -0.459 0.000 1.186 47 H CB 0.036 29.271 29.762 -0.879 0.000 1.562 47 H HN 0.373 nan 8.280 nan 0.000 0.536 48 N N 1.014 119.642 118.700 -0.121 0.000 2.608 48 N HA -0.206 4.535 4.740 0.001 0.000 0.273 48 N C 1.204 176.692 175.510 -0.035 0.000 1.133 48 N CA 1.066 54.072 53.050 -0.074 0.000 0.726 48 N CB -1.017 37.429 38.487 -0.069 0.000 0.890 48 N HN 0.734 nan 8.380 nan 0.000 0.548 49 G N 0.151 108.933 108.800 -0.030 0.000 2.257 49 G HA2 -0.353 3.608 3.960 0.001 0.000 0.267 49 G HA3 -0.353 3.608 3.960 0.001 0.000 0.267 49 G C 0.495 175.431 174.900 0.059 0.000 0.984 49 G CA 0.756 45.861 45.100 0.009 0.000 0.626 49 G HN 0.779 nan 8.290 nan 0.000 0.540 50 T N 2.164 116.761 114.554 0.073 0.000 2.908 50 T HA 0.480 4.830 4.350 0.001 0.000 0.301 50 T C 1.077 175.960 174.700 0.306 0.000 1.019 50 T CA 0.493 62.684 62.100 0.152 0.000 1.152 50 T CB 1.049 70.005 68.868 0.146 0.000 0.966 50 T HN 1.356 nan 8.240 nan 0.000 0.540 51 A N 3.852 126.814 122.820 0.235 0.000 2.492 51 A HA 0.456 4.777 4.320 0.001 0.000 0.236 51 A C 0.228 177.950 177.584 0.231 0.000 1.078 51 A CA -0.334 51.827 52.037 0.207 0.000 0.773 51 A CB 0.065 19.133 19.000 0.115 0.000 1.023 51 A HN 0.901 nan 8.150 nan 0.000 0.504 52 I N 0.119 120.644 120.570 -0.075 0.000 2.474 52 I HA 0.370 4.540 4.170 0.001 0.000 0.294 52 I C -0.171 175.777 176.117 -0.283 0.000 1.005 52 I CA -0.734 60.201 61.300 -0.608 0.000 1.113 52 I CB 1.453 38.753 38.000 -1.167 0.000 1.289 52 I HN 0.709 nan 8.210 nan 0.000 0.436 53 K N 5.807 125.975 120.400 -0.388 0.000 2.202 53 K HA 0.234 4.554 4.320 0.001 0.000 0.264 53 K C 0.900 177.218 176.600 -0.470 0.000 1.010 53 K CA -0.392 55.731 56.287 -0.273 0.000 0.940 53 K CB 1.110 33.461 32.500 -0.248 0.000 0.983 53 K HN 0.558 nan 8.250 nan 0.000 0.475 54 R N 1.909 121.993 120.500 -0.695 0.000 2.132 54 R HA -0.283 4.057 4.340 0.001 0.000 0.233 54 R C 1.966 177.821 176.300 -0.741 0.000 1.125 54 R CA 2.286 57.508 56.100 -1.463 0.000 0.914 54 R CB -0.595 29.100 30.300 -1.009 0.000 0.845 54 R HN 0.830 nan 8.270 nan 0.000 0.431 55 A N 0.042 122.600 122.820 -0.436 0.000 1.903 55 A HA -0.234 4.086 4.320 0.001 0.000 0.219 55 A C 2.303 179.701 177.584 -0.310 0.000 1.191 55 A CA 2.506 54.374 52.037 -0.282 0.000 0.638 55 A CB -1.259 17.628 19.000 -0.190 0.000 0.823 55 A HN 0.620 nan 8.150 nan 0.000 0.451 56 T N -0.984 113.324 114.554 -0.411 0.000 2.708 56 T HA -0.143 4.208 4.350 0.001 0.000 0.266 56 T C 1.613 175.918 174.700 -0.658 0.000 1.037 56 T CA 1.565 63.298 62.100 -0.612 0.000 1.146 56 T CB -0.447 67.942 68.868 -0.798 0.000 0.865 56 T HN 0.534 nan 8.240 nan 0.000 0.435 57 F N 1.872 121.455 119.950 -0.612 0.000 2.095 57 F HA -0.173 4.355 4.527 0.001 0.000 0.298 57 F C 2.159 177.844 175.800 -0.192 0.000 1.104 57 F CA 1.309 59.094 58.000 -0.357 0.000 1.232 57 F CB -0.372 38.528 39.000 -0.166 0.000 0.987 57 F HN -0.032 nan 8.300 nan 0.000 0.475 58 M N 0.020 119.489 119.600 -0.218 0.000 2.073 58 M HA -0.235 4.245 4.480 0.001 0.000 0.258 58 M C 2.635 178.807 176.300 -0.212 0.000 1.070 58 M CA 1.961 57.150 55.300 -0.186 0.000 1.103 58 M CB -1.843 30.702 32.600 -0.092 0.000 1.321 58 M HN 0.370 nan 8.290 nan 0.000 0.405 59 S N -0.434 115.168 115.700 -0.163 0.000 2.348 59 S HA -0.162 4.309 4.470 0.001 0.000 0.221 59 S C 1.955 176.563 174.600 0.013 0.000 1.033 59 S CA 1.194 59.362 58.200 -0.052 0.000 1.010 59 S CB -0.233 62.975 63.200 0.014 0.000 0.891 59 S HN 0.361 nan 8.310 nan 0.000 0.442 60 Y N 2.332 122.450 120.300 -0.304 0.000 2.181 60 Y HA -0.031 4.520 4.550 0.001 0.000 0.288 60 Y C 2.529 178.265 175.900 -0.273 0.000 1.146 60 Y CA 0.670 58.601 58.100 -0.281 0.000 1.164 60 Y CB -1.443 36.891 38.460 -0.211 0.000 0.982 60 Y HN 0.481 nan 8.280 nan 0.000 0.515 61 N N -0.481 118.043 118.700 -0.294 0.000 2.094 61 N HA -0.204 4.536 4.740 0.001 0.000 0.191 61 N C 1.483 176.900 175.510 -0.155 0.000 1.023 61 N CA 2.046 54.879 53.050 -0.361 0.000 0.857 61 N CB 0.022 38.097 38.487 -0.687 0.000 1.013 61 N HN 0.290 nan 8.380 nan 0.000 0.426 62 T N 1.614 116.092 114.554 -0.126 0.000 2.674 62 T HA -0.087 4.264 4.350 0.001 0.000 0.265 62 T C 2.017 176.699 174.700 -0.029 0.000 1.039 62 T CA 1.249 63.316 62.100 -0.055 0.000 1.150 62 T CB -0.240 68.603 68.868 -0.042 0.000 0.864 62 T HN 0.242 nan 8.240 nan 0.000 0.427 63 I N 0.618 121.148 120.570 -0.067 0.000 2.151 63 I HA -0.198 3.972 4.170 0.001 0.000 0.243 63 I C 2.366 178.507 176.117 0.041 0.000 1.080 63 I CA 1.464 62.725 61.300 -0.065 0.000 1.339 63 I CB -0.492 37.333 38.000 -0.292 0.000 1.039 63 I HN 0.229 nan 8.210 nan 0.000 0.409 64 I N -0.168 120.427 120.570 0.041 0.000 2.090 64 I HA -0.332 3.838 4.170 0.001 0.000 0.236 64 I C 2.823 178.989 176.117 0.082 0.000 1.064 64 I CA 1.497 62.852 61.300 0.091 0.000 1.324 64 I CB -0.440 37.531 38.000 -0.049 0.000 1.044 64 I HN 0.192 nan 8.210 nan 0.000 0.399 65 S N 0.889 116.609 115.700 0.033 0.000 2.389 65 S HA -0.258 4.213 4.470 0.001 0.000 0.231 65 S C 1.781 176.429 174.600 0.081 0.000 1.052 65 S CA 2.064 60.295 58.200 0.052 0.000 1.053 65 S CB -0.381 62.836 63.200 0.028 0.000 0.886 65 S HN 0.399 nan 8.310 nan 0.000 0.456 66 N N 0.599 119.346 118.700 0.078 0.000 2.188 66 N HA -0.024 4.716 4.740 0.001 0.000 0.184 66 N C 1.904 177.483 175.510 0.115 0.000 1.018 66 N CA 1.529 54.632 53.050 0.088 0.000 0.858 66 N CB -0.445 38.092 38.487 0.084 0.000 0.989 66 N HN 0.654 nan 8.380 nan 0.000 0.426 67 S N -0.219 115.573 115.700 0.153 0.000 2.503 67 S HA 0.113 4.584 4.470 0.001 0.000 0.217 67 S C 0.800 175.538 174.600 0.231 0.000 0.999 67 S CA -0.425 57.888 58.200 0.188 0.000 0.914 67 S CB -0.224 63.113 63.200 0.229 0.000 0.782 67 S HN 0.132 nan 8.310 nan 0.000 0.520 68 L N 4.061 125.435 121.223 0.252 0.000 2.593 68 L HA 0.325 4.666 4.340 0.001 0.000 0.287 68 L C -0.047 176.985 176.870 0.269 0.000 1.243 68 L CA 0.693 55.721 54.840 0.314 0.000 0.890 68 L CB 0.170 42.386 42.059 0.262 0.000 1.134 68 L HN 0.554 nan 8.230 nan 0.000 0.502 69 S N 3.860 119.757 115.700 0.328 0.000 2.565 69 S HA 0.891 5.361 4.470 0.001 0.000 0.269 69 S C -0.900 173.897 174.600 0.329 0.000 1.153 69 S CA -0.598 57.703 58.200 0.167 0.000 0.835 69 S CB 1.581 64.837 63.200 0.093 0.000 1.122 69 S HN 0.952 nan 8.310 nan 0.000 0.462 70 F N -1.338 118.704 119.950 0.153 0.000 2.744 70 F HA 0.722 5.250 4.527 0.001 0.000 0.311 70 F C -2.052 173.846 175.800 0.163 0.000 1.144 70 F CA -0.845 57.275 58.000 0.199 0.000 0.938 70 F CB 0.970 40.119 39.000 0.248 0.000 1.292 70 F HN 0.625 nan 8.300 nan 0.000 0.444 71 D N 2.408 123.059 120.400 0.418 0.000 2.453 71 D HA 0.404 5.045 4.640 0.001 0.000 0.238 71 D C 0.694 177.141 176.300 0.246 0.000 1.088 71 D CA -0.293 53.837 54.000 0.218 0.000 0.854 71 D CB 1.507 42.348 40.800 0.068 0.000 1.076 71 D HN 0.719 nan 8.370 nan 0.000 0.533 72 I N 2.593 123.357 120.570 0.323 0.000 2.394 72 I HA -0.202 3.968 4.170 0.001 0.000 0.251 72 I C 2.205 178.312 176.117 -0.018 0.000 1.136 72 I CA 0.471 61.925 61.300 0.256 0.000 1.425 72 I CB 0.246 38.417 38.000 0.285 0.000 1.079 72 I HN 0.309 nan 8.210 nan 0.000 0.425 73 V N 1.296 121.196 119.914 -0.023 0.000 2.307 73 V HA -0.217 3.903 4.120 0.001 0.000 0.245 73 V C 1.626 177.625 176.094 -0.158 0.000 1.045 73 V CA 1.783 64.039 62.300 -0.072 0.000 1.024 73 V CB -0.599 31.202 31.823 -0.037 0.000 0.651 73 V HN 0.497 nan 8.190 nan 0.000 0.449 74 N N -0.217 118.375 118.700 -0.180 0.000 2.322 74 N HA 0.059 4.800 4.740 0.001 0.000 0.194 74 N C 0.124 175.383 175.510 -0.418 0.000 1.126 74 N CA 0.003 52.919 53.050 -0.222 0.000 0.845 74 N CB 0.038 38.447 38.487 -0.130 0.000 0.976 74 N HN 0.499 nan 8.380 nan 0.000 0.475 75 K N 1.080 121.036 120.400 -0.741 0.000 3.689 75 K HA -0.139 4.182 4.320 0.001 0.000 0.276 75 K C -0.760 175.278 176.600 -0.937 0.000 0.932 75 K CA 0.446 55.668 56.287 -1.775 0.000 0.758 75 K CB -1.921 29.519 32.500 -1.768 0.000 1.500 75 K HN 0.378 nan 8.250 nan 0.000 0.448 76 S N 0.342 115.869 115.700 -0.288 0.000 2.594 76 S HA 0.748 5.219 4.470 0.001 0.000 0.296 76 S C -0.623 174.202 174.600 0.375 0.000 1.124 76 S CA -1.107 57.143 58.200 0.084 0.000 1.011 76 S CB 2.435 65.644 63.200 0.014 0.000 1.016 76 S HN 0.380 nan 8.310 nan 0.000 0.485 77 L N 3.352 124.765 121.223 0.317 0.000 2.431 77 L HA 0.678 5.019 4.340 0.001 0.000 0.266 77 L C -1.175 175.902 176.870 0.344 0.000 0.978 77 L CA -0.469 54.610 54.840 0.399 0.000 0.822 77 L CB 1.974 44.272 42.059 0.399 0.000 1.310 77 L HN 1.031 nan 8.230 nan 0.000 0.409 78 Q N 3.568 123.592 119.800 0.373 0.000 2.495 78 Q HA 0.785 5.125 4.340 0.001 0.000 0.287 78 Q C -1.591 174.646 176.000 0.394 0.000 1.078 78 Q CA -0.787 55.167 55.803 0.252 0.000 0.793 78 Q CB 2.751 31.569 28.738 0.134 0.000 1.459 78 Q HN 0.592 nan 8.270 nan 0.000 0.422 79 F N -2.635 117.443 119.950 0.213 0.000 2.770 79 F HA 0.573 5.101 4.527 0.001 0.000 0.313 79 F C -1.717 174.192 175.800 0.183 0.000 1.154 79 F CA -1.296 56.820 58.000 0.193 0.000 0.923 79 F CB 1.234 40.360 39.000 0.210 0.000 1.301 79 F HN 0.439 nan 8.300 nan 0.000 0.449 80 K N 0.957 121.591 120.400 0.390 0.000 2.118 80 K HA 0.576 4.896 4.320 0.001 0.000 0.267 80 K C -1.956 174.896 176.600 0.420 0.000 0.991 80 K CA -0.876 55.590 56.287 0.297 0.000 0.916 80 K CB 1.872 34.544 32.500 0.286 0.000 1.041 80 K HN 0.757 nan 8.250 nan 0.000 0.455 81 Y N 0.197 120.574 120.300 0.128 0.000 2.558 81 Y HA 0.133 4.683 4.550 0.001 0.000 0.333 81 Y C -1.177 174.704 175.900 -0.031 0.000 1.125 81 Y CA -0.910 57.211 58.100 0.036 0.000 1.039 81 Y CB 1.487 40.048 38.460 0.169 0.000 1.331 81 Y HN 0.379 nan 8.280 nan 0.000 0.456 82 K N 4.118 124.041 120.400 -0.795 0.000 2.054 82 K HA 0.212 4.533 4.320 0.001 0.000 0.242 82 K C -0.524 176.001 176.600 -0.126 0.000 1.157 82 K CA 0.258 56.283 56.287 -0.437 0.000 1.079 82 K CB 0.008 32.118 32.500 -0.649 0.000 1.331 82 K HN 0.604 nan 8.250 nan 0.000 0.317 83 T N -0.145 114.479 114.554 0.116 0.000 2.821 83 T HA 0.191 4.541 4.350 0.001 0.000 0.306 83 T C -0.424 174.342 174.700 0.110 0.000 1.313 83 T CA -0.508 61.702 62.100 0.185 0.000 1.012 83 T CB 1.624 70.697 68.868 0.341 0.000 1.298 83 T HN 0.265 nan 8.240 nan 0.000 0.502 84 Q N 0.516 120.360 119.800 0.074 0.000 2.157 84 Q HA 0.200 4.540 4.340 0.001 0.000 0.235 84 Q C 0.179 176.194 176.000 0.026 0.000 0.803 84 Q CA 0.231 56.060 55.803 0.043 0.000 0.967 84 Q CB 0.784 29.540 28.738 0.030 0.000 1.150 84 Q HN 0.763 nan 8.270 nan 0.000 0.482 85 K N -0.597 119.817 120.400 0.024 0.000 3.045 85 K HA 0.614 4.935 4.320 0.001 0.000 0.214 85 K C 0.911 177.512 176.600 0.001 0.000 1.213 85 K CA 0.149 56.438 56.287 0.003 0.000 1.111 85 K CB 0.792 33.282 32.500 -0.015 0.000 1.454 85 K HN -0.111 nan 8.250 nan 0.000 0.498 86 A N 1.629 124.454 122.820 0.009 0.000 1.884 86 A HA -0.221 4.100 4.320 0.001 0.000 0.219 86 A C 2.075 179.648 177.584 -0.018 0.000 1.197 86 A CA 2.464 54.498 52.037 -0.005 0.000 0.637 86 A CB -1.121 17.877 19.000 -0.003 0.000 0.827 86 A HN 0.573 nan 8.150 nan 0.000 0.450 87 T N 0.564 115.113 114.554 -0.008 0.000 2.597 87 T HA -0.235 4.116 4.350 0.001 0.000 0.267 87 T C 1.783 176.475 174.700 -0.014 0.000 1.053 87 T CA 1.854 63.952 62.100 -0.004 0.000 1.165 87 T CB -0.629 68.240 68.868 0.000 0.000 0.863 87 T HN 0.450 nan 8.240 nan 0.000 0.427 88 I N 0.391 120.947 120.570 -0.022 0.000 2.185 88 I HA -0.206 3.965 4.170 0.001 0.000 0.246 88 I C 2.377 178.464 176.117 -0.050 0.000 1.088 88 I CA 1.099 62.379 61.300 -0.034 0.000 1.347 88 I CB -0.441 37.534 38.000 -0.042 0.000 1.041 88 I HN 0.169 nan 8.210 nan 0.000 0.415 89 L N 0.793 121.980 121.223 -0.061 0.000 2.027 89 L HA -0.177 4.164 4.340 0.001 0.000 0.206 89 L C 2.411 179.222 176.870 -0.099 0.000 1.074 89 L CA 1.822 56.606 54.840 -0.093 0.000 0.745 89 L CB -0.611 41.382 42.059 -0.110 0.000 0.898 89 L HN 0.182 nan 8.230 nan 0.000 0.433 90 E N -0.530 119.636 120.200 -0.057 0.000 2.058 90 E HA -0.259 4.091 4.350 0.001 0.000 0.194 90 E C 2.169 178.764 176.600 -0.008 0.000 0.997 90 E CA 1.216 57.610 56.400 -0.009 0.000 0.801 90 E CB -0.359 29.375 29.700 0.057 0.000 0.746 90 E HN 0.627 nan 8.360 nan 0.000 0.450 91 A N 1.265 124.082 122.820 -0.005 0.000 1.865 91 A HA -0.251 4.070 4.320 0.001 0.000 0.217 91 A C 2.400 179.965 177.584 -0.032 0.000 1.191 91 A CA 2.050 54.089 52.037 0.003 0.000 0.623 91 A CB -0.741 18.257 19.000 -0.003 0.000 0.826 91 A HN 0.163 nan 8.150 nan 0.000 0.444 92 S N 0.055 115.714 115.700 -0.068 0.000 2.359 92 S HA -0.190 4.281 4.470 0.001 0.000 0.222 92 S C 1.866 176.380 174.600 -0.142 0.000 1.038 92 S CA 1.677 59.823 58.200 -0.089 0.000 1.051 92 S CB -0.671 62.469 63.200 -0.101 0.000 0.944 92 S HN 0.484 nan 8.310 nan 0.000 0.433 93 L N 1.222 122.289 121.223 -0.260 0.000 2.013 93 L HA -0.233 4.108 4.340 0.001 0.000 0.212 93 L C 2.601 179.218 176.870 -0.421 0.000 1.073 93 L CA 1.641 56.173 54.840 -0.514 0.000 0.753 93 L CB -0.491 40.937 42.059 -1.050 0.000 0.890 93 L HN 0.314 nan 8.230 nan 0.000 0.432 94 K N 0.561 120.862 120.400 -0.165 0.000 2.026 94 K HA -0.209 4.112 4.320 0.001 0.000 0.208 94 K C 2.108 178.761 176.600 0.088 0.000 1.048 94 K CA 1.439 57.820 56.287 0.155 0.000 0.929 94 K CB 0.018 32.654 32.500 0.227 0.000 0.713 94 K HN 0.144 nan 8.250 nan 0.000 0.439 95 K N 0.212 120.628 120.400 0.027 0.000 2.160 95 K HA -0.190 4.130 4.320 0.001 0.000 0.206 95 K C 1.957 178.571 176.600 0.023 0.000 1.047 95 K CA 1.185 57.487 56.287 0.025 0.000 0.930 95 K CB -0.137 32.365 32.500 0.004 0.000 0.720 95 K HN 0.122 nan 8.250 nan 0.000 0.450 96 L N 0.369 121.594 121.223 0.002 0.000 2.240 96 L HA 0.055 4.396 4.340 0.001 0.000 0.211 96 L C 0.637 177.508 176.870 0.003 0.000 1.106 96 L CA 1.454 56.300 54.840 0.010 0.000 0.793 96 L CB 0.384 42.455 42.059 0.020 0.000 0.927 96 L HN 0.055 nan 8.230 nan 0.000 0.446 97 I N -0.785 119.804 120.570 0.031 0.000 2.787 97 I HA 0.151 4.321 4.170 0.001 0.000 0.275 97 I C -1.846 174.400 176.117 0.216 0.000 1.371 97 I CA -0.955 60.376 61.300 0.053 0.000 0.949 97 I CB 1.254 39.147 38.000 -0.179 0.000 1.407 97 I HN -0.110 nan 8.210 nan 0.000 0.557 98 P HA -0.217 nan 4.420 nan 0.000 0.216 98 P C 1.652 179.055 177.300 0.171 0.000 1.150 98 P CA 1.307 64.500 63.100 0.155 0.000 0.843 98 P CB 0.334 32.093 31.700 0.098 0.000 0.787 99 A N -2.886 120.054 122.820 0.199 0.000 2.125 99 A HA -0.114 4.206 4.320 0.001 0.000 0.219 99 A C 0.584 178.217 177.584 0.081 0.000 1.156 99 A CA 0.878 53.006 52.037 0.151 0.000 0.671 99 A CB -1.043 18.081 19.000 0.206 0.000 0.794 99 A HN 0.194 nan 8.150 nan 0.000 0.459 100 W N -1.515 119.786 121.300 0.002 0.000 2.576 100 W HA 0.623 5.284 4.660 0.001 0.000 0.360 100 W C -0.010 176.431 176.519 -0.130 0.000 1.109 100 W CA -0.709 56.567 57.345 -0.114 0.000 1.237 100 W CB 0.869 30.150 29.460 -0.298 0.000 1.369 100 W HN 0.013 nan 8.180 nan 0.000 0.609 101 E N 1.206 121.387 120.200 -0.031 0.000 2.165 101 E HA 0.474 4.824 4.350 0.001 0.000 0.266 101 E C -1.692 174.827 176.600 -0.136 0.000 0.889 101 E CA -0.546 55.850 56.400 -0.006 0.000 0.756 101 E CB 0.481 30.173 29.700 -0.013 0.000 1.131 101 E HN 0.135 nan 8.360 nan 0.000 0.411 102 F N 1.717 121.772 119.950 0.174 0.000 2.470 102 F HA 0.600 5.128 4.527 0.001 0.000 0.329 102 F C 0.255 176.087 175.800 0.054 0.000 1.072 102 F CA -0.681 57.409 58.000 0.150 0.000 0.989 102 F CB 2.513 41.594 39.000 0.134 0.000 1.193 102 F HN 0.217 nan 8.300 nan 0.000 0.481 103 T N 3.765 118.419 114.554 0.167 0.000 3.160 103 T HA 0.350 4.700 4.350 0.001 0.000 0.344 103 T C -0.746 173.878 174.700 -0.126 0.000 0.981 103 T CA -0.421 61.699 62.100 0.032 0.000 1.170 103 T CB 0.194 69.088 68.868 0.043 0.000 1.016 103 T HN 0.150 nan 8.240 nan 0.000 0.492 104 I N 3.890 124.345 120.570 -0.192 0.000 2.396 104 I HA 0.327 4.498 4.170 0.001 0.000 0.289 104 I C 0.385 176.425 176.117 -0.128 0.000 1.056 104 I CA -0.690 60.413 61.300 -0.329 0.000 1.365 104 I CB 0.144 37.988 38.000 -0.260 0.000 1.407 104 I HN 0.579 nan 8.210 nan 0.000 0.509 105 I N 8.268 128.783 120.570 -0.091 0.000 2.321 105 I HA 0.283 4.453 4.170 0.001 0.000 0.291 105 I C -2.203 173.950 176.117 0.060 0.000 0.998 105 I CA -1.977 59.325 61.300 0.003 0.000 1.227 105 I CB 1.273 39.289 38.000 0.028 0.000 1.368 105 I HN 0.244 nan 8.210 nan 0.000 0.466 106 P HA -0.115 nan 4.420 nan 0.000 0.261 106 P C 0.117 177.480 177.300 0.106 0.000 1.183 106 P CA 0.252 63.403 63.100 0.084 0.000 0.761 106 P CB 0.303 32.031 31.700 0.048 0.000 0.785 107 Y N 4.644 124.938 120.300 -0.010 0.000 2.128 107 Y HA -0.170 4.381 4.550 0.001 0.000 0.284 107 Y C 0.646 176.534 175.900 -0.020 0.000 1.154 107 Y CA 1.535 59.617 58.100 -0.029 0.000 1.149 107 Y CB -0.155 38.247 38.460 -0.097 0.000 0.976 107 Y HN 0.297 nan 8.280 nan 0.000 0.505 108 N N 1.363 120.029 118.700 -0.058 0.000 2.434 108 N HA 0.201 4.941 4.740 0.001 0.000 0.272 108 N C 0.484 175.949 175.510 -0.075 0.000 1.040 108 N CA 0.505 53.476 53.050 -0.132 0.000 0.956 108 N CB 1.055 39.520 38.487 -0.037 0.000 1.108 108 N HN 0.420 nan 8.380 nan 0.000 0.481 115 D N 1.975 122.370 120.400 -0.009 0.000 2.295 115 D HA 0.335 4.976 4.640 0.001 0.000 0.248 115 D C 1.409 177.703 176.300 -0.009 0.000 1.154 115 D CA -0.372 53.623 54.000 -0.008 0.000 0.857 115 D CB 0.651 41.447 40.800 -0.007 0.000 1.117 115 D HN 0.303 nan 8.370 nan 0.000 0.468 116 I N 2.409 122.974 120.570 -0.009 0.000 2.053 116 I HA -0.398 3.773 4.170 0.001 0.000 0.236 116 I C 2.557 178.667 176.117 -0.012 0.000 1.038 116 I CA 1.884 63.178 61.300 -0.011 0.000 1.304 116 I CB -1.003 36.989 38.000 -0.012 0.000 1.023 116 I HN 0.540 nan 8.210 nan 0.000 0.395 117 T N -1.209 113.338 114.554 -0.012 0.000 2.751 117 T HA -0.246 4.105 4.350 0.001 0.000 0.268 117 T C 1.317 176.011 174.700 -0.010 0.000 1.045 117 T CA 2.013 64.106 62.100 -0.012 0.000 1.142 117 T CB -0.680 68.182 68.868 -0.010 0.000 0.851 117 T HN 0.328 nan 8.240 nan 0.000 0.474 118 D N 1.478 121.874 120.400 -0.008 0.000 2.085 118 D HA 0.107 4.748 4.640 0.001 0.000 0.199 118 D C 2.214 178.511 176.300 -0.005 0.000 0.981 118 D CA 0.831 54.827 54.000 -0.005 0.000 0.834 118 D CB -0.539 40.258 40.800 -0.005 0.000 0.992 118 D HN 0.422 nan 8.370 nan 0.000 0.457 119 I N 0.838 121.404 120.570 -0.006 0.000 2.113 119 I HA -0.301 3.869 4.170 0.001 0.000 0.242 119 I C 2.365 178.479 176.117 -0.005 0.000 1.064 119 I CA 0.936 62.233 61.300 -0.005 0.000 1.320 119 I CB -0.528 37.468 38.000 -0.007 0.000 1.028 119 I HN -0.085 nan 8.210 nan 0.000 0.406 120 V N 1.313 121.221 119.914 -0.012 0.000 2.214 120 V HA -0.348 3.772 4.120 0.001 0.000 0.247 120 V C 2.681 178.767 176.094 -0.014 0.000 1.051 120 V CA 2.544 64.833 62.300 -0.019 0.000 1.003 120 V CB -1.254 30.553 31.823 -0.027 0.000 0.635 120 V HN 0.651 nan 8.190 nan 0.000 0.447 121 S N -0.012 115.682 115.700 -0.011 0.000 2.389 121 S HA -0.344 4.126 4.470 0.001 0.000 0.231 121 S C 2.136 176.740 174.600 0.008 0.000 1.052 121 S CA 2.177 60.375 58.200 -0.004 0.000 1.053 121 S CB -1.049 62.150 63.200 -0.002 0.000 0.886 121 S HN 0.539 nan 8.310 nan 0.000 0.456 122 S N 1.617 117.321 115.700 0.008 0.000 2.359 122 S HA -0.031 4.439 4.470 0.001 0.000 0.224 122 S C 1.856 176.473 174.600 0.028 0.000 1.035 122 S CA 1.516 59.725 58.200 0.015 0.000 1.018 122 S CB -0.678 62.528 63.200 0.010 0.000 0.876 122 S HN 0.595 nan 8.310 nan 0.000 0.448 123 L N 0.954 122.191 121.223 0.024 0.000 2.027 123 L HA -0.083 4.258 4.340 0.001 0.000 0.206 123 L C 2.858 179.771 176.870 0.071 0.000 1.074 123 L CA 1.611 56.477 54.840 0.043 0.000 0.745 123 L CB -0.760 41.310 42.059 0.019 0.000 0.898 123 L HN 0.361 nan 8.230 nan 0.000 0.433 124 Q N 0.468 120.285 119.800 0.027 0.000 2.234 124 Q HA -0.230 4.110 4.340 0.001 0.000 0.206 124 Q C 1.906 177.970 176.000 0.107 0.000 0.980 124 Q CA 1.665 57.484 55.803 0.028 0.000 0.869 124 Q CB -0.274 28.452 28.738 -0.019 0.000 0.912 124 Q HN 0.368 nan 8.270 nan 0.000 0.436 125 L N -0.149 121.122 121.223 0.079 0.000 2.049 125 L HA -0.062 4.278 4.340 0.001 0.000 0.203 125 L C 2.047 178.970 176.870 0.088 0.000 1.074 125 L CA 1.822 56.705 54.840 0.073 0.000 0.749 125 L CB -0.630 41.454 42.059 0.042 0.000 0.907 125 L HN 0.262 nan 8.230 nan 0.000 0.439 126 Q N -1.337 118.515 119.800 0.087 0.000 2.135 126 Q HA -0.270 4.071 4.340 0.001 0.000 0.204 126 Q C 2.175 178.233 176.000 0.098 0.000 0.981 126 Q CA 1.975 57.822 55.803 0.073 0.000 0.856 126 Q CB -0.537 28.240 28.738 0.066 0.000 0.902 126 Q HN 0.494 nan 8.270 nan 0.000 0.425 127 F N 1.971 121.918 119.950 -0.004 0.000 2.236 127 F HA -0.220 4.307 4.527 0.001 0.000 0.302 127 F C 1.476 177.274 175.800 -0.003 0.000 1.073 127 F CA 1.555 59.553 58.000 -0.003 0.000 1.336 127 F CB 0.165 39.164 39.000 -0.003 0.000 1.040 127 F HN 0.052 nan 8.300 nan 0.000 0.507 128 E N -0.681 119.559 120.200 0.067 0.000 2.318 128 E HA 0.062 4.412 4.350 0.001 0.000 0.193 128 E C 0.674 177.237 176.600 -0.062 0.000 0.998 128 E CA 0.599 56.991 56.400 -0.013 0.000 0.859 128 E CB 0.111 29.856 29.700 0.074 0.000 0.812 128 E HN 0.374 nan 8.360 nan 0.000 0.492 137 N N 1.135 119.853 118.700 0.029 0.000 2.182 137 N HA -0.191 4.549 4.740 0.001 0.000 0.192 137 N C 2.312 177.833 175.510 0.019 0.000 1.007 137 N CA 1.467 54.529 53.050 0.019 0.000 0.873 137 N CB -0.085 38.414 38.487 0.019 0.000 0.998 137 N HN 0.342 nan 8.380 nan 0.000 0.436 138 S N 0.468 116.187 115.700 0.032 0.000 2.420 138 S HA -0.336 4.135 4.470 0.001 0.000 0.278 138 S C 1.723 176.359 174.600 0.060 0.000 1.111 138 S CA 1.998 60.222 58.200 0.040 0.000 1.315 138 S CB -0.969 62.259 63.200 0.048 0.000 1.226 138 S HN 0.548 nan 8.310 nan 0.000 0.444 139 H N 0.761 119.819 119.070 -0.020 0.000 2.387 139 H HA 0.040 4.596 4.556 0.001 0.000 0.299 139 H C 2.443 177.747 175.328 -0.040 0.000 1.090 139 H CA 1.702 57.734 56.048 -0.026 0.000 1.332 139 H CB -0.640 29.109 29.762 -0.022 0.000 1.386 139 H HN 0.322 nan 8.280 nan 0.000 0.516 140 S N -0.117 115.533 115.700 -0.083 0.000 2.348 140 S HA -0.157 4.314 4.470 0.001 0.000 0.221 140 S C 2.029 176.521 174.600 -0.180 0.000 1.033 140 S CA 1.544 59.647 58.200 -0.161 0.000 1.010 140 S CB -0.157 62.995 63.200 -0.079 0.000 0.891 140 S HN 0.496 nan 8.310 nan 0.000 0.442 141 K N 0.211 120.548 120.400 -0.106 0.000 2.280 141 K HA -0.079 4.241 4.320 0.001 0.000 0.202 141 K C 2.138 178.676 176.600 -0.103 0.000 1.047 141 K CA 1.042 57.275 56.287 -0.090 0.000 0.942 141 K CB -0.089 32.387 32.500 -0.040 0.000 0.739 141 K HN 0.170 nan 8.250 nan 0.000 0.457 142 K N 0.780 121.108 120.400 -0.120 0.000 2.044 142 K HA -0.013 4.308 4.320 0.001 0.000 0.204 142 K C 1.918 178.428 176.600 -0.150 0.000 1.049 142 K CA 1.173 57.396 56.287 -0.106 0.000 0.945 142 K CB 0.034 32.493 32.500 -0.067 0.000 0.724 142 K HN -0.082 nan 8.250 nan 0.000 0.440 143 M N 0.459 119.910 119.600 -0.248 0.000 2.117 143 M HA -0.080 4.401 4.480 0.001 0.000 0.262 143 M C 2.161 178.337 176.300 -0.208 0.000 1.065 143 M CA 1.439 56.594 55.300 -0.241 0.000 1.114 143 M CB -1.015 31.389 32.600 -0.327 0.000 1.361 143 M HN 0.113 nan 8.290 nan 0.000 0.408 144 L N -0.199 120.892 121.223 -0.221 0.000 2.042 144 L HA -0.245 4.096 4.340 0.001 0.000 0.210 144 L C 2.701 179.487 176.870 -0.140 0.000 1.076 144 L CA 1.156 55.871 54.840 -0.209 0.000 0.749 144 L CB -0.633 41.299 42.059 -0.212 0.000 0.893 144 L HN 0.236 nan 8.230 nan 0.000 0.432 145 K N 0.031 120.367 120.400 -0.107 0.000 2.002 145 K HA -0.146 4.175 4.320 0.001 0.000 0.209 145 K C 2.202 178.761 176.600 -0.068 0.000 1.048 145 K CA 1.522 57.767 56.287 -0.070 0.000 0.930 145 K CB -0.669 31.799 32.500 -0.053 0.000 0.714 145 K HN 0.291 nan 8.250 nan 0.000 0.438 146 A N 2.097 124.872 122.820 -0.076 0.000 1.859 146 A HA -0.249 4.072 4.320 0.001 0.000 0.218 146 A C 2.266 179.813 177.584 -0.062 0.000 1.209 146 A CA 2.031 54.033 52.037 -0.058 0.000 0.639 146 A CB -1.077 17.886 19.000 -0.061 0.000 0.835 146 A HN 0.270 nan 8.150 nan 0.000 0.450 147 L N -0.181 120.978 121.223 -0.106 0.000 2.026 147 L HA -0.273 4.067 4.340 0.001 0.000 0.231 147 L C 2.376 179.178 176.870 -0.114 0.000 1.095 147 L CA 2.681 57.429 54.840 -0.154 0.000 0.810 147 L CB -0.519 41.379 42.059 -0.268 0.000 0.909 147 L HN 0.504 nan 8.230 nan 0.000 0.444 148 L N -1.796 119.370 121.223 -0.095 0.000 2.291 148 L HA -0.078 4.262 4.340 0.001 0.000 0.214 148 L C 2.348 179.206 176.870 -0.019 0.000 1.120 148 L CA 0.874 55.684 54.840 -0.050 0.000 0.799 148 L CB -0.742 41.297 42.059 -0.034 0.000 0.925 148 L HN 0.241 nan 8.230 nan 0.000 0.446 149 S N -0.537 115.149 115.700 -0.023 0.000 2.368 149 S HA -0.071 4.399 4.470 0.001 0.000 0.224 149 S C 0.987 175.591 174.600 0.006 0.000 1.029 149 S CA 0.769 58.965 58.200 -0.007 0.000 0.988 149 S CB -0.055 63.138 63.200 -0.012 0.000 0.838 149 S HN 0.453 nan 8.310 nan 0.000 0.462 150 E N 0.058 120.265 120.200 0.010 0.000 2.766 150 E HA 0.227 4.578 4.350 0.001 0.000 0.261 150 E C 1.676 178.299 176.600 0.039 0.000 1.427 150 E CA 0.047 56.464 56.400 0.029 0.000 1.085 150 E CB -0.058 29.669 29.700 0.045 0.000 1.074 150 E HN 0.276 nan 8.360 nan 0.000 0.651 151 G N 0.495 109.325 108.800 0.050 0.000 2.957 151 G HA2 -0.308 3.653 3.960 0.001 0.000 0.207 151 G HA3 -0.308 3.653 3.960 0.001 0.000 0.207 151 G C -0.249 174.691 174.900 0.066 0.000 1.389 151 G CA 0.608 45.742 45.100 0.057 0.000 0.796 151 G HN 0.611 nan 8.290 nan 0.000 0.704 152 E N 0.487 120.738 120.200 0.085 0.000 3.304 152 E HA 0.071 4.422 4.350 0.001 0.000 0.302 152 E C 0.785 177.436 176.600 0.085 0.000 0.892 152 E CA 0.472 56.930 56.400 0.098 0.000 1.000 152 E CB 0.170 29.949 29.700 0.131 0.000 1.014 152 E HN 0.529 nan 8.360 nan 0.000 0.500 153 S N 2.661 118.427 115.700 0.110 0.000 2.681 153 S HA 0.245 4.715 4.470 0.001 0.000 0.270 153 S C 1.318 175.979 174.600 0.101 0.000 1.209 153 S CA -0.995 57.281 58.200 0.127 0.000 0.988 153 S CB 0.830 64.142 63.200 0.186 0.000 1.006 153 S HN 0.442 nan 8.310 nan 0.000 0.558 154 I N -0.347 120.280 120.570 0.094 0.000 2.127 154 I HA -0.163 4.008 4.170 0.001 0.000 0.241 154 I C 2.179 178.221 176.117 -0.124 0.000 1.075 154 I CA 1.552 62.825 61.300 -0.045 0.000 1.334 154 I CB -1.435 36.549 38.000 -0.026 0.000 1.040 154 I HN 0.789 nan 8.210 nan 0.000 0.405 155 W N 1.532 122.816 121.300 -0.027 0.000 2.338 155 W HA -0.202 4.459 4.660 0.001 0.000 0.304 155 W C 2.690 179.201 176.519 -0.013 0.000 1.212 155 W CA 1.085 58.400 57.345 -0.049 0.000 1.264 155 W CB -0.278 29.183 29.460 0.002 0.000 1.142 155 W HN 0.214 nan 8.180 nan 0.000 0.512 156 E N 0.066 120.426 120.200 0.266 0.000 2.085 156 E HA -0.245 4.105 4.350 0.001 0.000 0.194 156 E C 1.943 178.645 176.600 0.170 0.000 0.994 156 E CA 1.643 58.161 56.400 0.195 0.000 0.801 156 E CB -0.508 29.288 29.700 0.160 0.000 0.743 156 E HN 0.363 nan 8.360 nan 0.000 0.453 157 I N 1.111 121.747 120.570 0.110 0.000 2.226 157 I HA -0.260 3.910 4.170 0.001 0.000 0.245 157 I C 2.429 178.602 176.117 0.093 0.000 1.100 157 I CA 1.194 62.541 61.300 0.079 0.000 1.374 157 I CB -0.555 37.369 38.000 -0.127 0.000 1.057 157 I HN 0.120 nan 8.210 nan 0.000 0.413 158 T N 0.071 114.634 114.554 0.014 0.000 2.652 158 T HA -0.286 4.064 4.350 0.001 0.000 0.267 158 T C 1.776 176.612 174.700 0.227 0.000 1.039 158 T CA 1.945 64.094 62.100 0.081 0.000 1.153 158 T CB -0.386 68.327 68.868 -0.257 0.000 0.863 158 T HN 0.473 nan 8.240 nan 0.000 0.428 159 E N 1.032 121.366 120.200 0.224 0.000 2.085 159 E HA -0.224 4.126 4.350 0.001 0.000 0.194 159 E C 2.199 178.891 176.600 0.154 0.000 0.994 159 E CA 1.381 57.909 56.400 0.212 0.000 0.801 159 E CB -0.083 29.739 29.700 0.203 0.000 0.743 159 E HN 0.398 nan 8.360 nan 0.000 0.453 160 K N 0.375 120.863 120.400 0.146 0.000 1.985 160 K HA -0.141 4.179 4.320 0.001 0.000 0.210 160 K C 2.153 178.765 176.600 0.019 0.000 1.047 160 K CA 1.900 58.246 56.287 0.100 0.000 0.932 160 K CB -0.225 32.380 32.500 0.174 0.000 0.716 160 K HN 0.165 nan 8.250 nan 0.000 0.439 161 I N 0.780 121.364 120.570 0.023 0.000 2.151 161 I HA -0.322 3.849 4.170 0.001 0.000 0.243 161 I C 2.269 178.220 176.117 -0.277 0.000 1.080 161 I CA 0.846 61.997 61.300 -0.248 0.000 1.339 161 I CB -0.336 37.367 38.000 -0.496 0.000 1.039 161 I HN 0.239 nan 8.210 nan 0.000 0.409 162 L N 1.131 122.311 121.223 -0.073 0.000 2.013 162 L HA -0.273 4.068 4.340 0.001 0.000 0.212 162 L C 1.967 178.974 176.870 0.229 0.000 1.073 162 L CA 2.127 57.080 54.840 0.188 0.000 0.753 162 L CB -0.994 41.211 42.059 0.243 0.000 0.890 162 L HN 0.272 nan 8.230 nan 0.000 0.432 163 N N -1.350 117.414 118.700 0.106 0.000 2.381 163 N HA -0.143 4.597 4.740 0.001 0.000 0.182 163 N C 1.708 177.191 175.510 -0.046 0.000 1.025 163 N CA 0.905 53.987 53.050 0.055 0.000 0.888 163 N CB -0.097 38.426 38.487 0.060 0.000 0.965 163 N HN 0.495 nan 8.380 nan 0.000 0.438 164 S N 0.059 115.649 115.700 -0.182 0.000 2.500 164 S HA -0.081 4.389 4.470 0.001 0.000 0.239 164 S C 1.312 175.677 174.600 -0.392 0.000 0.989 164 S CA 0.763 58.755 58.200 -0.346 0.000 0.951 164 S CB -0.471 62.388 63.200 -0.568 0.000 0.759 164 S HN 0.283 nan 8.310 nan 0.000 0.523 165 F N 1.225 121.139 119.950 -0.059 0.000 2.582 165 F HA 0.324 4.851 4.527 0.001 0.000 0.290 165 F C 2.413 178.209 175.800 -0.007 0.000 1.115 165 F CA 0.239 58.253 58.000 0.024 0.000 1.445 165 F CB -0.401 38.686 39.000 0.144 0.000 1.126 165 F HN 0.171 nan 8.300 nan 0.000 0.574 166 E N 0.594 120.815 120.200 0.034 0.000 2.164 166 E HA -0.266 4.085 4.350 0.001 0.000 0.206 166 E C 0.922 177.216 176.600 -0.510 0.000 1.032 166 E CA 2.179 58.375 56.400 -0.341 0.000 0.832 166 E CB -0.350 28.929 29.700 -0.701 0.000 0.742 166 E HN 0.542 nan 8.360 nan 0.000 0.460 167 Y N -1.986 118.377 120.300 0.106 0.000 2.527 167 Y HA 0.232 4.783 4.550 0.001 0.000 0.247 167 Y C 1.980 177.918 175.900 0.063 0.000 1.138 167 Y CA 0.536 58.678 58.100 0.071 0.000 1.228 167 Y CB -0.002 38.482 38.460 0.039 0.000 1.252 167 Y HN 0.177 nan 8.280 nan 0.000 0.531 168 T N -3.188 111.469 114.554 0.172 0.000 3.009 168 T HA 0.055 4.406 4.350 0.001 0.000 0.258 168 T C 1.037 175.841 174.700 0.173 0.000 1.063 168 T CA 0.343 62.521 62.100 0.130 0.000 1.139 168 T CB -0.466 68.435 68.868 0.056 0.000 0.890 168 T HN 0.015 nan 8.240 nan 0.000 0.471 169 S N 1.571 117.415 115.700 0.241 0.000 2.558 169 S HA 0.167 4.638 4.470 0.001 0.000 0.291 169 S C 1.066 175.778 174.600 0.187 0.000 1.306 169 S CA -0.429 57.943 58.200 0.287 0.000 1.056 169 S CB 1.018 64.394 63.200 0.293 0.000 0.836 169 S HN 0.497 nan 8.310 nan 0.000 0.504 170 R N 0.472 121.098 120.500 0.210 0.000 2.254 170 R HA 0.184 4.524 4.340 0.001 0.000 0.195 170 R C -0.685 175.463 176.300 -0.254 0.000 0.957 170 R CA 0.707 56.815 56.100 0.013 0.000 1.024 170 R CB 0.193 30.531 30.300 0.064 0.000 0.952 170 R HN 0.539 nan 8.270 nan 0.000 0.484 171 F N -2.730 117.249 119.950 0.049 0.000 2.664 171 F HA 0.332 4.859 4.527 0.001 0.000 0.329 171 F C 1.260 177.067 175.800 0.012 0.000 1.090 171 F CA -0.919 57.096 58.000 0.024 0.000 0.978 171 F CB 1.556 40.560 39.000 0.007 0.000 1.378 171 F HN -0.349 nan 8.300 nan 0.000 0.495 172 T N -0.613 114.072 114.554 0.218 0.000 2.894 172 T HA -0.072 4.278 4.350 0.001 0.000 0.258 172 T C 1.957 176.709 174.700 0.086 0.000 1.043 172 T CA 1.077 63.248 62.100 0.119 0.000 1.141 172 T CB -0.093 68.828 68.868 0.087 0.000 0.873 172 T HN 0.451 nan 8.240 nan 0.000 0.449 173 K N 0.853 121.305 120.400 0.086 0.000 2.001 173 K HA -0.205 4.115 4.320 0.001 0.000 0.214 173 K C 2.548 179.114 176.600 -0.057 0.000 1.050 173 K CA 2.117 58.413 56.287 0.015 0.000 0.934 173 K CB -0.422 32.063 32.500 -0.024 0.000 0.718 173 K HN 0.506 nan 8.250 nan 0.000 0.443 174 T N -0.578 113.905 114.554 -0.119 0.000 2.684 174 T HA -0.204 4.146 4.350 0.001 0.000 0.267 174 T C 1.942 176.289 174.700 -0.589 0.000 1.036 174 T CA 1.586 63.409 62.100 -0.461 0.000 1.148 174 T CB -0.317 68.359 68.868 -0.321 0.000 0.863 174 T HN 0.262 nan 8.240 nan 0.000 0.436 175 K N 0.788 121.101 120.400 -0.146 0.000 2.063 175 K HA -0.147 4.173 4.320 0.001 0.000 0.208 175 K C 2.453 179.083 176.600 0.050 0.000 1.048 175 K CA 1.832 58.136 56.287 0.028 0.000 0.928 175 K CB -0.596 31.971 32.500 0.112 0.000 0.713 175 K HN 0.435 nan 8.250 nan 0.000 0.442 176 T N 2.073 116.659 114.554 0.054 0.000 2.674 176 T HA -0.119 4.231 4.350 0.001 0.000 0.265 176 T C 1.894 176.717 174.700 0.206 0.000 1.039 176 T CA 1.335 63.525 62.100 0.150 0.000 1.150 176 T CB -0.178 68.766 68.868 0.126 0.000 0.864 176 T HN 0.150 nan 8.240 nan 0.000 0.427 177 L N -0.289 120.993 121.223 0.097 0.000 1.989 177 L HA -0.160 4.181 4.340 0.001 0.000 0.211 177 L C 2.597 179.579 176.870 0.187 0.000 1.071 177 L CA 1.602 56.538 54.840 0.160 0.000 0.749 177 L CB -0.781 41.303 42.059 0.043 0.000 0.890 177 L HN 0.252 nan 8.230 nan 0.000 0.431 178 Y N 0.577 120.896 120.300 0.032 0.000 2.053 178 Y HA -0.310 4.241 4.550 0.001 0.000 0.277 178 Y C 2.818 178.582 175.900 -0.227 0.000 1.159 178 Y CA 1.141 59.123 58.100 -0.196 0.000 1.125 178 Y CB -1.230 36.793 38.460 -0.728 0.000 0.969 178 Y HN 0.277 nan 8.280 nan 0.000 0.492 179 Q N -1.311 118.526 119.800 0.061 0.000 2.124 179 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 179 Q C 2.215 178.353 176.000 0.229 0.000 0.977 179 Q CA 1.728 57.652 55.803 0.201 0.000 0.850 179 Q CB -0.603 28.387 28.738 0.421 0.000 0.901 179 Q HN 0.466 nan 8.270 nan 0.000 0.429 180 F N 1.637 121.676 119.950 0.148 0.000 2.051 180 F HA -0.238 4.290 4.527 0.001 0.000 0.296 180 F C 1.999 177.784 175.800 -0.025 0.000 1.122 180 F CA 1.162 59.206 58.000 0.073 0.000 1.201 180 F CB -0.620 38.358 39.000 -0.036 0.000 0.978 180 F HN 0.044 nan 8.300 nan 0.000 0.472 181 L N 0.230 121.361 121.223 -0.152 0.000 1.978 181 L HA -0.249 4.091 4.340 0.001 0.000 0.218 181 L C 2.305 179.015 176.870 -0.266 0.000 1.075 181 L CA 2.347 56.998 54.840 -0.316 0.000 0.767 181 L CB -1.659 40.235 42.059 -0.275 0.000 0.890 181 L HN 0.334 nan 8.230 nan 0.000 0.434 182 F N -0.232 119.593 119.950 -0.209 0.000 2.015 182 F HA -0.319 4.209 4.527 0.001 0.000 0.297 182 F C 2.312 178.072 175.800 -0.066 0.000 1.141 182 F CA 2.320 60.307 58.000 -0.021 0.000 1.192 182 F CB -1.067 38.031 39.000 0.163 0.000 0.957 182 F HN 0.201 nan 8.300 nan 0.000 0.491 183 L N 0.838 121.878 121.223 -0.306 0.000 2.081 183 L HA -0.158 4.182 4.340 0.001 0.000 0.212 183 L C 2.426 179.073 176.870 -0.371 0.000 1.080 183 L CA 2.176 56.781 54.840 -0.392 0.000 0.754 183 L CB -1.483 40.408 42.059 -0.280 0.000 0.893 183 L HN 0.305 nan 8.230 nan 0.000 0.433 184 A N -1.062 121.483 122.820 -0.459 0.000 1.865 184 A HA -0.275 4.046 4.320 0.001 0.000 0.217 184 A C 2.406 179.746 177.584 -0.405 0.000 1.191 184 A CA 2.845 54.571 52.037 -0.519 0.000 0.623 184 A CB -1.513 17.004 19.000 -0.805 0.000 0.826 184 A HN 0.633 nan 8.150 nan 0.000 0.444 185 T N -3.060 111.287 114.554 -0.345 0.000 2.759 185 T HA -0.195 4.155 4.350 0.001 0.000 0.269 185 T C 1.694 176.254 174.700 -0.233 0.000 1.042 185 T CA 1.679 63.628 62.100 -0.251 0.000 1.140 185 T CB -0.504 68.277 68.868 -0.145 0.000 0.864 185 T HN 0.364 nan 8.240 nan 0.000 0.455 186 F N 2.412 122.075 119.950 -0.478 0.000 2.084 186 F HA 0.109 4.637 4.527 0.001 0.000 0.296 186 F C 1.982 177.587 175.800 -0.325 0.000 1.111 186 F CA 0.369 58.093 58.000 -0.461 0.000 1.224 186 F CB -0.543 38.035 39.000 -0.702 0.000 0.991 186 F HN 0.008 nan 8.300 nan 0.000 0.471 187 I N 1.127 121.392 120.570 -0.507 0.000 2.194 187 I HA -0.329 3.842 4.170 0.001 0.000 0.246 187 I C 1.718 177.699 176.117 -0.227 0.000 1.093 187 I CA 1.481 62.527 61.300 -0.424 0.000 1.355 187 I CB -1.546 36.297 38.000 -0.262 0.000 1.046 187 I HN 0.337 nan 8.210 nan 0.000 0.413 188 N N -0.502 118.050 118.700 -0.246 0.000 2.299 188 N HA -0.028 4.712 4.740 0.001 0.000 0.187 188 N C 0.956 176.313 175.510 -0.254 0.000 1.099 188 N CA 0.382 53.317 53.050 -0.193 0.000 0.867 188 N CB 0.329 38.700 38.487 -0.192 0.000 0.974 188 N HN 0.374 nan 8.380 nan 0.000 0.477 189 C N 1.523 120.660 119.300 -0.271 0.000 4.235 189 C HA -0.132 4.329 4.460 0.001 0.000 0.301 189 C C 0.918 175.730 174.990 -0.297 0.000 1.409 189 C CA 0.030 58.902 59.018 -0.244 0.000 2.024 189 C CB -2.181 25.434 27.740 -0.208 0.000 1.286 189 C HN 0.509 nan 8.230 nan 0.000 0.746 190 G N 0.665 109.298 108.800 -0.279 0.000 2.537 190 G HA2 0.713 4.673 3.960 0.001 0.000 0.323 190 G HA3 0.713 4.673 3.960 0.001 0.000 0.323 190 G C -0.288 174.456 174.900 -0.260 0.000 1.207 190 G CA -0.849 44.077 45.100 -0.291 0.000 0.976 190 G HN 0.747 nan 8.290 nan 0.000 0.487 191 R N -0.636 119.727 120.500 -0.229 0.000 2.652 191 R HA 0.229 4.569 4.340 0.001 0.000 0.271 191 R C 1.079 177.389 176.300 0.016 0.000 1.129 191 R CA -0.587 55.456 56.100 -0.095 0.000 1.200 191 R CB 0.454 30.773 30.300 0.031 0.000 1.146 191 R HN 0.478 nan 8.270 nan 0.000 0.581 192 F N 1.653 121.617 119.950 0.023 0.000 2.095 192 F HA -0.243 4.284 4.527 0.001 0.000 0.298 192 F C 2.212 177.993 175.800 -0.031 0.000 1.104 192 F CA 2.166 60.158 58.000 -0.014 0.000 1.232 192 F CB -0.574 38.448 39.000 0.038 0.000 0.987 192 F HN 0.566 nan 8.300 nan 0.000 0.475 193 S N -0.197 115.386 115.700 -0.194 0.000 2.400 193 S HA -0.233 4.237 4.470 0.001 0.000 0.232 193 S C 1.726 176.164 174.600 -0.271 0.000 1.025 193 S CA 1.401 59.415 58.200 -0.310 0.000 0.993 193 S CB -0.876 62.273 63.200 -0.084 0.000 0.808 193 S HN 0.494 nan 8.310 nan 0.000 0.478 194 D N 1.739 122.016 120.400 -0.205 0.000 2.117 194 D HA -0.023 4.617 4.640 0.001 0.000 0.197 194 D C 2.002 178.177 176.300 -0.209 0.000 0.987 194 D CA 1.035 54.918 54.000 -0.196 0.000 0.829 194 D CB -0.191 40.489 40.800 -0.200 0.000 0.961 194 D HN 0.364 nan 8.370 nan 0.000 0.460 195 I N 1.038 121.464 120.570 -0.240 0.000 2.277 195 I HA -0.143 4.028 4.170 0.001 0.000 0.243 195 I C 2.342 178.336 176.117 -0.206 0.000 1.094 195 I CA 0.738 61.915 61.300 -0.205 0.000 1.393 195 I CB -0.940 36.927 38.000 -0.221 0.000 1.078 195 I HN 0.004 nan 8.210 nan 0.000 0.417 196 K N 1.569 121.721 120.400 -0.413 0.000 2.063 196 K HA -0.177 4.143 4.320 0.001 0.000 0.208 196 K C 1.276 177.763 176.600 -0.189 0.000 1.048 196 K CA 1.623 57.663 56.287 -0.411 0.000 0.928 196 K CB -0.200 31.748 32.500 -0.920 0.000 0.713 196 K HN 0.371 nan 8.250 nan 0.000 0.442 197 N N 0.621 119.212 118.700 -0.182 0.000 2.362 197 N HA 0.023 4.764 4.740 0.001 0.000 0.204 197 N C -0.736 174.750 175.510 -0.041 0.000 1.166 197 N CA -0.536 52.463 53.050 -0.086 0.000 0.831 197 N CB 0.562 38.993 38.487 -0.094 0.000 1.008 197 N HN -0.085 nan 8.380 nan 0.000 0.472 198 V N 1.300 121.198 119.914 -0.028 0.000 2.655 198 V HA -0.074 4.047 4.120 0.001 0.000 0.300 198 V C 0.395 176.532 176.094 0.071 0.000 1.044 198 V CA 0.015 62.310 62.300 -0.008 0.000 1.095 198 V CB 0.955 32.780 31.823 0.003 0.000 0.952 198 V HN 0.198 nan 8.190 nan 0.000 0.485 199 D N 7.905 128.337 120.400 0.054 0.000 2.374 199 D HA 0.176 4.817 4.640 0.001 0.000 0.240 199 D C -0.893 175.533 176.300 0.211 0.000 1.229 199 D CA -2.179 51.896 54.000 0.126 0.000 0.895 199 D CB 1.392 42.237 40.800 0.075 0.000 1.046 199 D HN 0.262 nan 8.370 nan 0.000 0.498 200 P HA -0.214 nan 4.420 nan 0.000 0.218 200 P C 0.631 178.231 177.300 0.501 0.000 1.146 200 P CA 1.093 64.515 63.100 0.537 0.000 0.820 200 P CB 0.258 32.288 31.700 0.549 0.000 0.778 201 K N 0.179 120.781 120.400 0.337 0.000 2.551 201 K HA 0.047 4.367 4.320 0.001 0.000 0.192 201 K C 1.479 178.196 176.600 0.195 0.000 1.027 201 K CA 0.775 57.210 56.287 0.247 0.000 1.059 201 K CB -0.191 32.409 32.500 0.167 0.000 0.831 201 K HN 0.243 nan 8.250 nan 0.000 0.508 202 S N -0.403 115.410 115.700 0.189 0.000 2.593 202 S HA 0.187 4.658 4.470 0.001 0.000 0.236 202 S C 0.131 174.748 174.600 0.028 0.000 0.991 202 S CA -0.741 57.503 58.200 0.073 0.000 0.963 202 S CB -0.198 63.002 63.200 0.001 0.000 0.865 202 S HN -0.024 nan 8.310 nan 0.000 0.488 203 F N 3.126 123.083 119.950 0.011 0.000 2.529 203 F HA 0.459 4.987 4.527 0.001 0.000 0.365 203 F C 0.960 176.746 175.800 -0.023 0.000 1.102 203 F CA 0.302 58.294 58.000 -0.013 0.000 1.271 203 F CB 0.608 39.593 39.000 -0.025 0.000 1.120 203 F HN 0.061 nan 8.300 nan 0.000 0.579 204 K N 3.540 123.987 120.400 0.079 0.000 2.536 204 K HA 0.564 4.884 4.320 0.001 0.000 0.269 204 K C -1.545 175.044 176.600 -0.019 0.000 0.965 204 K CA -0.981 55.318 56.287 0.020 0.000 0.860 204 K CB 2.467 34.938 32.500 -0.049 0.000 1.423 204 K HN 0.386 nan 8.250 nan 0.000 0.438 205 L N 2.294 123.490 121.223 -0.045 0.000 2.272 205 L HA 0.472 4.812 4.340 0.001 0.000 0.289 205 L C -0.678 176.093 176.870 -0.166 0.000 1.032 205 L CA -1.000 53.759 54.840 -0.135 0.000 0.810 205 L CB 1.369 43.334 42.059 -0.157 0.000 1.205 205 L HN 0.253 nan 8.230 nan 0.000 0.422 206 V N 2.792 122.574 119.914 -0.219 0.000 2.715 206 V HA 0.349 4.470 4.120 0.001 0.000 0.310 206 V C -0.103 175.812 176.094 -0.298 0.000 1.054 206 V CA -0.875 61.297 62.300 -0.212 0.000 0.928 206 V CB 2.013 33.727 31.823 -0.181 0.000 1.007 206 V HN 0.691 nan 8.190 nan 0.000 0.437 207 Q N 2.877 122.518 119.800 -0.265 0.000 2.299 207 Q HA 0.360 4.701 4.340 0.001 0.000 0.246 207 Q C -0.475 175.369 176.000 -0.260 0.000 0.935 207 Q CA -0.244 55.361 55.803 -0.330 0.000 0.887 207 Q CB 1.121 29.713 28.738 -0.242 0.000 1.223 207 Q HN 0.678 nan 8.270 nan 0.000 0.439 208 N N 1.420 119.951 118.700 -0.282 0.000 2.549 208 N HA 0.021 4.762 4.740 0.001 0.000 0.290 208 N C -0.036 175.382 175.510 -0.154 0.000 1.122 208 N CA -0.174 52.770 53.050 -0.177 0.000 0.885 208 N CB 1.104 39.463 38.487 -0.214 0.000 1.455 208 N HN 0.637 nan 8.380 nan 0.000 0.521 209 K N 2.228 122.529 120.400 -0.164 0.000 2.589 209 K HA -0.134 4.186 4.320 0.001 0.000 0.195 209 K C -0.108 176.267 176.600 -0.375 0.000 1.042 209 K CA 1.361 57.480 56.287 -0.280 0.000 0.940 209 K CB -0.154 32.119 32.500 -0.379 0.000 0.776 209 K HN 0.505 nan 8.250 nan 0.000 0.487 210 Y N -0.330 119.888 120.300 -0.138 0.000 2.526 210 Y HA 0.275 4.825 4.550 0.001 0.000 0.265 210 Y C 1.391 177.251 175.900 -0.067 0.000 1.092 210 Y CA -0.324 57.659 58.100 -0.196 0.000 1.277 210 Y CB 0.783 38.935 38.460 -0.514 0.000 1.228 210 Y HN -0.094 nan 8.280 nan 0.000 0.507 211 L N -1.430 119.809 121.223 0.028 0.000 2.966 211 L HA 0.464 4.805 4.340 0.001 0.000 0.262 211 L C 1.430 178.237 176.870 -0.105 0.000 1.165 211 L CA 0.517 55.347 54.840 -0.017 0.000 0.978 211 L CB 0.713 42.750 42.059 -0.037 0.000 1.337 211 L HN 0.369 nan 8.230 nan 0.000 0.563 212 G N 1.314 110.006 108.800 -0.180 0.000 5.347 212 G HA2 -0.296 3.664 3.960 0.001 0.000 0.299 212 G HA3 -0.296 3.664 3.960 0.001 0.000 0.299 212 G C 0.127 174.500 174.900 -0.877 0.000 1.492 212 G CA 0.198 45.045 45.100 -0.421 0.000 0.991 212 G HN 0.364 nan 8.290 nan 0.000 0.749 213 V N -0.368 119.016 119.914 -0.884 0.000 3.114 213 V HA 0.888 5.009 4.120 0.001 0.000 0.308 213 V C -0.166 175.647 176.094 -0.469 0.000 1.168 213 V CA -0.443 61.376 62.300 -0.802 0.000 1.015 213 V CB 1.857 33.013 31.823 -1.112 0.000 1.050 213 V HN 1.830 nan 8.190 nan 0.000 0.433 214 I N -0.372 119.978 120.570 -0.366 0.000 2.865 214 I HA 0.687 4.857 4.170 0.001 0.000 0.302 214 I C -0.905 175.158 176.117 -0.090 0.000 1.140 214 I CA -1.142 60.064 61.300 -0.158 0.000 1.021 214 I CB 2.426 40.266 38.000 -0.267 0.000 1.233 214 I HN 0.641 nan 8.210 nan 0.000 0.427 215 I N 3.351 123.985 120.570 0.107 0.000 2.395 215 I HA 0.301 4.472 4.170 0.001 0.000 0.289 215 I C -0.123 176.037 176.117 0.073 0.000 1.023 215 I CA -0.064 61.329 61.300 0.154 0.000 1.350 215 I CB 1.158 39.374 38.000 0.360 0.000 1.409 215 I HN 0.624 nan 8.210 nan 0.000 0.507 216 Q N 6.936 126.656 119.800 -0.134 0.000 2.304 216 Q HA 0.509 4.850 4.340 0.001 0.000 0.270 216 Q C -1.298 174.408 176.000 -0.491 0.000 1.035 216 Q CA -0.693 54.815 55.803 -0.492 0.000 0.781 216 Q CB 2.359 30.715 28.738 -0.637 0.000 1.261 216 Q HN 0.952 nan 8.270 nan 0.000 0.444 217 C N 1.429 120.372 119.300 -0.594 0.000 2.871 217 C HA 0.926 5.386 4.460 0.001 0.000 0.351 217 C C -0.836 173.980 174.990 -0.290 0.000 1.338 217 C CA -1.026 57.634 59.018 -0.597 0.000 1.686 217 C CB 0.543 27.619 27.740 -1.107 0.000 2.135 217 C HN 0.854 nan 8.230 nan 0.000 0.476 218 L N 0.986 122.095 121.223 -0.191 0.000 2.386 218 L HA 0.849 5.189 4.340 0.001 0.000 0.271 218 L C -0.822 175.978 176.870 -0.118 0.000 0.993 218 L CA -0.294 54.489 54.840 -0.094 0.000 0.819 218 L CB 1.997 44.039 42.059 -0.028 0.000 1.294 218 L HN 0.766 nan 8.230 nan 0.000 0.414 219 V N 3.899 123.726 119.914 -0.144 0.000 2.495 219 V HA 0.541 4.662 4.120 0.001 0.000 0.298 219 V C 0.301 176.320 176.094 -0.126 0.000 1.031 219 V CA -0.265 61.961 62.300 -0.124 0.000 0.871 219 V CB 1.193 32.931 31.823 -0.143 0.000 0.988 219 V HN 0.943 nan 8.190 nan 0.000 0.432 220 T N 1.411 115.911 114.554 -0.091 0.000 3.085 220 T HA 0.069 4.420 4.350 0.001 0.000 0.241 220 T C 0.948 175.605 174.700 -0.073 0.000 0.988 220 T CA 0.137 62.187 62.100 -0.082 0.000 1.117 220 T CB 0.133 68.968 68.868 -0.056 0.000 0.978 220 T HN 0.726 nan 8.240 nan 0.000 0.454 221 E N 3.725 123.888 120.200 -0.060 0.000 2.614 221 E HA 0.068 4.418 4.350 0.001 0.000 0.321 221 E C 0.039 176.596 176.600 -0.072 0.000 1.354 221 E CA -0.295 56.072 56.400 -0.054 0.000 1.469 221 E CB -0.201 29.476 29.700 -0.039 0.000 1.197 221 E HN 0.492 nan 8.360 nan 0.000 0.497 222 T N -1.843 112.662 114.554 -0.082 0.000 2.862 222 T HA 0.167 4.518 4.350 0.001 0.000 0.276 222 T C 1.168 175.822 174.700 -0.077 0.000 0.974 222 T CA -0.752 61.291 62.100 -0.096 0.000 0.966 222 T CB 1.731 70.526 68.868 -0.122 0.000 1.072 222 T HN 0.217 nan 8.240 nan 0.000 0.538 223 K N 0.195 120.548 120.400 -0.078 0.000 2.001 223 K HA -0.160 4.161 4.320 0.001 0.000 0.214 223 K C 1.977 178.549 176.600 -0.046 0.000 1.050 223 K CA 2.151 58.405 56.287 -0.055 0.000 0.934 223 K CB -0.881 31.589 32.500 -0.050 0.000 0.718 223 K HN 0.860 nan 8.250 nan 0.000 0.443 224 T N -1.277 113.242 114.554 -0.058 0.000 3.219 224 T HA 0.100 4.451 4.350 0.001 0.000 0.249 224 T C 0.156 174.833 174.700 -0.038 0.000 1.099 224 T CA 0.357 62.434 62.100 -0.039 0.000 0.988 224 T CB -0.218 68.624 68.868 -0.044 0.000 0.999 224 T HN 0.247 nan 8.240 nan 0.000 0.550 225 S N -0.365 115.306 115.700 -0.048 0.000 3.631 225 S HA -0.104 4.367 4.470 0.001 0.000 0.366 225 S C 0.016 174.585 174.600 -0.051 0.000 0.993 225 S CA 0.375 58.549 58.200 -0.044 0.000 1.167 225 S CB -2.262 60.925 63.200 -0.021 0.000 0.909 225 S HN 0.635 nan 8.310 nan 0.000 0.478 226 V N 1.541 121.411 119.914 -0.074 0.000 2.398 226 V HA 0.326 4.447 4.120 0.001 0.000 0.282 226 V C 0.590 176.615 176.094 -0.116 0.000 1.014 226 V CA -0.697 61.553 62.300 -0.083 0.000 0.838 226 V CB 1.765 33.539 31.823 -0.081 0.000 1.018 226 V HN 0.519 nan 8.190 nan 0.000 0.432 227 S N 5.063 120.690 115.700 -0.121 0.000 2.558 227 S HA 0.421 4.892 4.470 0.001 0.000 0.287 227 S C 0.238 174.703 174.600 -0.225 0.000 1.321 227 S CA -0.078 58.023 58.200 -0.165 0.000 1.048 227 S CB 0.331 63.434 63.200 -0.162 0.000 0.844 227 S HN 0.922 nan 8.310 nan 0.000 0.512 228 R N 0.860 121.195 120.500 -0.274 0.000 2.734 228 R HA 0.520 4.860 4.340 0.001 0.000 0.271 228 R C -1.601 174.480 176.300 -0.364 0.000 1.021 228 R CA -0.995 54.917 56.100 -0.313 0.000 0.893 228 R CB 0.757 30.932 30.300 -0.208 0.000 1.244 228 R HN 0.543 nan 8.270 nan 0.000 0.464 229 H N 0.655 119.657 119.070 -0.114 0.000 2.483 229 H HA 0.489 5.046 4.556 0.001 0.000 0.338 229 H C -0.266 174.896 175.328 -0.276 0.000 1.152 229 H CA -0.586 55.304 56.048 -0.263 0.000 1.264 229 H CB 1.499 31.034 29.762 -0.380 0.000 1.510 229 H HN 0.286 nan 8.280 nan 0.000 0.530 230 I N 2.794 123.167 120.570 -0.329 0.000 2.465 230 I HA 0.197 4.367 4.170 0.001 0.000 0.291 230 I C -0.561 175.252 176.117 -0.506 0.000 1.014 230 I CA -0.699 60.425 61.300 -0.294 0.000 1.093 230 I CB 0.938 38.778 38.000 -0.266 0.000 1.267 230 I HN 0.441 nan 8.210 nan 0.000 0.431 231 Y N 5.371 125.497 120.300 -0.290 0.000 2.587 231 Y HA 0.683 5.234 4.550 0.001 0.000 0.337 231 Y C -0.557 175.003 175.900 -0.566 0.000 1.065 231 Y CA -1.051 56.935 58.100 -0.190 0.000 1.126 231 Y CB 1.737 40.296 38.460 0.165 0.000 1.279 231 Y HN 0.259 nan 8.280 nan 0.000 0.489 232 F N 1.893 122.056 119.950 0.356 0.000 2.581 232 F HA 0.645 5.173 4.527 0.001 0.000 0.311 232 F C -1.044 174.901 175.800 0.242 0.000 1.113 232 F CA -1.131 56.958 58.000 0.147 0.000 0.935 232 F CB 1.806 40.895 39.000 0.147 0.000 1.232 232 F HN 0.359 nan 8.300 nan 0.000 0.445 233 F N -0.859 119.251 119.950 0.265 0.000 2.713 233 F HA 0.606 5.133 4.527 0.001 0.000 0.311 233 F C -0.588 175.309 175.800 0.161 0.000 1.141 233 F CA -1.485 56.609 58.000 0.157 0.000 0.939 233 F CB 0.953 40.014 39.000 0.101 0.000 1.325 233 F HN 0.315 nan 8.300 nan 0.000 0.453 234 S N 1.020 116.906 115.700 0.310 0.000 2.549 234 S HA 0.687 5.157 4.470 0.001 0.000 0.283 234 S C -0.295 174.669 174.600 0.607 0.000 1.320 234 S CA 0.276 58.671 58.200 0.325 0.000 1.058 234 S CB -0.005 63.415 63.200 0.366 0.000 0.882 234 S HN 1.247 nan 8.310 nan 0.000 0.498 235 A N 4.979 128.088 122.820 0.481 0.000 2.413 235 A HA 0.674 4.995 4.320 0.001 0.000 0.307 235 A C -0.190 177.428 177.584 0.057 0.000 1.087 235 A CA -0.898 51.356 52.037 0.361 0.000 0.750 235 A CB 1.121 20.218 19.000 0.161 0.000 1.296 235 A HN 0.890 nan 8.150 nan 0.000 0.423 236 R N 0.754 120.954 120.500 -0.500 0.000 2.410 236 R HA 0.539 4.880 4.340 0.001 0.000 0.288 236 R C 0.504 176.590 176.300 -0.357 0.000 1.051 236 R CA 1.211 56.915 56.100 -0.661 0.000 1.021 236 R CB 0.743 30.369 30.300 -1.124 0.000 1.032 236 R HN 2.042 nan 8.270 nan 0.000 0.481 237 G N 2.437 111.109 108.800 -0.213 0.000 2.483 237 G HA2 -0.214 3.746 3.960 0.001 0.000 0.521 237 G HA3 -0.214 3.746 3.960 0.001 0.000 0.521 237 G C 0.139 175.003 174.900 -0.061 0.000 1.278 237 G CA -0.192 44.814 45.100 -0.157 0.000 0.965 237 G HN 0.689 nan 8.290 nan 0.000 0.504 238 R N -0.701 119.782 120.500 -0.029 0.000 2.152 238 R HA 0.019 4.360 4.340 0.001 0.000 0.232 238 R C 1.076 177.452 176.300 0.127 0.000 1.117 238 R CA 1.175 57.308 56.100 0.055 0.000 0.981 238 R CB -0.161 30.182 30.300 0.073 0.000 0.870 238 R HN 0.404 nan 8.270 nan 0.000 0.451 239 I N 1.571 122.191 120.570 0.084 0.000 2.304 239 I HA 0.139 4.309 4.170 0.001 0.000 0.291 239 I C -0.526 175.698 176.117 0.178 0.000 1.018 239 I CA -0.785 60.636 61.300 0.202 0.000 1.260 239 I CB 0.942 39.065 38.000 0.205 0.000 1.390 239 I HN -0.069 nan 8.210 nan 0.000 0.475 240 D N 8.897 129.498 120.400 0.336 0.000 2.549 240 D HA 0.387 5.027 4.640 0.001 0.000 0.251 240 D C -2.160 174.364 176.300 0.374 0.000 1.153 240 D CA -1.964 52.212 54.000 0.292 0.000 0.861 240 D CB 3.090 44.065 40.800 0.292 0.000 1.207 240 D HN 0.056 nan 8.370 nan 0.000 0.543 241 P HA -0.090 nan 4.420 nan 0.000 0.214 241 P C 1.848 179.318 177.300 0.283 0.000 1.163 241 P CA 0.963 64.186 63.100 0.206 0.000 0.883 241 P CB 0.301 31.937 31.700 -0.107 0.000 0.788 242 L N -1.202 120.110 121.223 0.148 0.000 2.089 242 L HA -0.213 4.128 4.340 0.001 0.000 0.213 242 L C 2.320 179.282 176.870 0.154 0.000 1.079 242 L CA 1.503 56.381 54.840 0.063 0.000 0.758 242 L CB -1.267 40.628 42.059 -0.273 0.000 0.891 242 L HN -0.084 nan 8.230 nan 0.000 0.433 243 V N -1.283 118.769 119.914 0.230 0.000 2.270 243 V HA -0.300 3.821 4.120 0.001 0.000 0.245 243 V C 2.173 178.311 176.094 0.073 0.000 1.043 243 V CA 1.819 64.203 62.300 0.140 0.000 1.014 243 V CB -0.724 31.140 31.823 0.069 0.000 0.645 243 V HN 0.282 nan 8.190 nan 0.000 0.447 244 Y N -0.532 119.887 120.300 0.198 0.000 2.352 244 Y HA -0.129 4.421 4.550 0.001 0.000 0.292 244 Y C 2.136 178.199 175.900 0.270 0.000 1.136 244 Y CA 1.225 59.477 58.100 0.253 0.000 1.227 244 Y CB -0.407 38.238 38.460 0.308 0.000 0.991 244 Y HN 0.201 nan 8.280 nan 0.000 0.545 245 L N 0.421 121.848 121.223 0.340 0.000 2.093 245 L HA -0.163 4.178 4.340 0.001 0.000 0.208 245 L C 1.859 178.669 176.870 -0.100 0.000 1.085 245 L CA 2.065 56.942 54.840 0.061 0.000 0.755 245 L CB -0.888 41.112 42.059 -0.099 0.000 0.904 245 L HN 0.191 nan 8.230 nan 0.000 0.435 246 D N -0.788 119.611 120.400 -0.002 0.000 2.078 246 D HA -0.219 4.421 4.640 0.001 0.000 0.193 246 D C 1.923 178.257 176.300 0.057 0.000 0.990 246 D CA 1.461 55.494 54.000 0.054 0.000 0.827 246 D CB -0.010 40.873 40.800 0.139 0.000 0.975 246 D HN 0.329 nan 8.370 nan 0.000 0.451 247 E N -0.473 119.756 120.200 0.048 0.000 2.130 247 E HA -0.178 4.172 4.350 0.001 0.000 0.196 247 E C 1.984 178.602 176.600 0.030 0.000 0.998 247 E CA 0.520 56.943 56.400 0.037 0.000 0.806 247 E CB -0.600 29.115 29.700 0.025 0.000 0.738 247 E HN 0.455 nan 8.360 nan 0.000 0.459 248 F N 1.547 121.393 119.950 -0.173 0.000 2.031 248 F HA -0.148 4.379 4.527 0.001 0.000 0.295 248 F C 2.221 177.845 175.800 -0.294 0.000 1.133 248 F CA 1.257 59.045 58.000 -0.354 0.000 1.188 248 F CB -0.761 37.635 39.000 -1.007 0.000 0.974 248 F HN -0.101 nan 8.300 nan 0.000 0.473 249 L N 0.338 121.084 121.223 -0.796 0.000 2.089 249 L HA -0.264 4.076 4.340 0.001 0.000 0.213 249 L C 2.284 179.073 176.870 -0.136 0.000 1.079 249 L CA 1.662 56.021 54.840 -0.803 0.000 0.758 249 L CB -0.711 40.836 42.059 -0.854 0.000 0.891 249 L HN 0.171 nan 8.230 nan 0.000 0.433 250 R N -0.159 120.328 120.500 -0.021 0.000 2.325 250 R HA 0.040 4.381 4.340 0.001 0.000 0.214 250 R C 0.715 177.004 176.300 -0.018 0.000 0.961 250 R CA 0.106 56.236 56.100 0.051 0.000 1.086 250 R CB 0.000 30.333 30.300 0.056 0.000 1.037 250 R HN 0.481 nan 8.270 nan 0.000 0.493 251 N N -1.406 117.249 118.700 -0.076 0.000 2.028 251 N HA 0.017 4.757 4.740 0.001 0.000 0.230 251 N C -0.292 175.169 175.510 -0.082 0.000 1.354 251 N CA 0.114 53.130 53.050 -0.057 0.000 0.855 251 N CB 1.103 39.578 38.487 -0.019 0.000 1.111 251 N HN -0.096 nan 8.380 nan 0.000 0.480 252 S N 0.357 115.963 115.700 -0.158 0.000 2.704 252 S HA 0.542 5.012 4.470 0.001 0.000 0.305 252 S C -1.184 173.351 174.600 -0.109 0.000 1.107 252 S CA -0.407 57.724 58.200 -0.115 0.000 0.993 252 S CB 1.423 64.569 63.200 -0.089 0.000 1.110 252 S HN 0.099 nan 8.310 nan 0.000 0.534 253 E N 0.746 120.842 120.200 -0.173 0.000 2.393 253 E HA 0.452 4.803 4.350 0.001 0.000 0.273 253 E C -2.914 173.281 176.600 -0.674 0.000 0.918 253 E CA -2.424 53.614 56.400 -0.602 0.000 0.773 253 E CB 0.775 30.178 29.700 -0.495 0.000 1.275 253 E HN 0.269 nan 8.360 nan 0.000 0.451 254 P HA -0.074 nan 4.420 nan 0.000 0.266 254 P C -0.966 175.997 177.300 -0.561 0.000 1.180 254 P CA 0.173 62.707 63.100 -0.944 0.000 0.765 254 P CB 0.398 31.280 31.700 -1.363 0.000 0.806 255 V N 4.281 124.005 119.914 -0.317 0.000 2.540 255 V HA 0.240 4.360 4.120 0.001 0.000 0.302 255 V C 0.263 176.360 176.094 0.005 0.000 1.035 255 V CA -0.785 61.444 62.300 -0.119 0.000 0.873 255 V CB 1.631 33.471 31.823 0.030 0.000 0.992 255 V HN 0.366 nan 8.190 nan 0.000 0.428 256 L N 3.994 125.271 121.223 0.091 0.000 2.477 256 L HA 0.208 4.549 4.340 0.001 0.000 0.272 256 L C 0.701 177.671 176.870 0.167 0.000 1.157 256 L CA -0.236 54.748 54.840 0.241 0.000 0.889 256 L CB 0.247 42.407 42.059 0.169 0.000 1.158 256 L HN 0.555 nan 8.230 nan 0.000 0.473 257 K N 5.175 125.688 120.400 0.187 0.000 2.437 257 K HA -0.049 4.272 4.320 0.001 0.000 0.277 257 K C 0.066 176.715 176.600 0.083 0.000 1.073 257 K CA 0.413 56.772 56.287 0.119 0.000 1.105 257 K CB 0.126 32.687 32.500 0.101 0.000 0.881 257 K HN 0.442 nan 8.250 nan 0.000 0.475 258 R N 3.224 123.769 120.500 0.074 0.000 2.594 258 R HA 0.176 4.516 4.340 0.001 0.000 0.272 258 R C -0.734 175.605 176.300 0.064 0.000 1.074 258 R CA -0.594 55.547 56.100 0.068 0.000 1.105 258 R CB 0.650 30.994 30.300 0.074 0.000 1.008 258 R HN 0.432 nan 8.270 nan 0.000 0.472 259 V N 4.410 124.361 119.914 0.062 0.000 2.614 259 V HA 0.046 4.167 4.120 0.001 0.000 0.291 259 V C 0.447 176.621 176.094 0.134 0.000 1.049 259 V CA 0.166 62.505 62.300 0.066 0.000 1.038 259 V CB 1.282 33.121 31.823 0.026 0.000 0.980 259 V HN 0.868 nan 8.190 nan 0.000 0.481 260 N N 4.310 123.093 118.700 0.138 0.000 2.240 260 N HA 0.190 4.931 4.740 0.001 0.000 0.240 260 N C -0.133 175.501 175.510 0.206 0.000 1.277 260 N CA -0.204 52.950 53.050 0.173 0.000 0.873 260 N CB 0.868 39.377 38.487 0.035 0.000 1.222 260 N HN 0.812 nan 8.380 nan 0.000 0.507 261 R N -1.425 119.225 120.500 0.251 0.000 2.604 261 R HA 0.223 4.563 4.340 0.001 0.000 0.261 261 R C -0.127 176.243 176.300 0.116 0.000 1.080 261 R CA -0.632 55.600 56.100 0.219 0.000 0.917 261 R CB -0.199 30.147 30.300 0.077 0.000 1.252 261 R HN -0.120 nan 8.270 nan 0.000 0.456 262 T N -0.987 113.620 114.554 0.089 0.000 3.722 262 T HA 0.105 4.455 4.350 0.001 0.000 0.247 262 T C 1.057 175.778 174.700 0.036 0.000 1.004 262 T CA 0.420 62.517 62.100 -0.006 0.000 0.947 262 T CB -0.221 68.671 68.868 0.040 0.000 1.114 262 T HN 0.754 nan 8.240 nan 0.000 0.633 263 G N 1.435 110.256 108.800 0.034 0.000 2.595 263 G HA2 0.038 3.998 3.960 0.001 0.000 0.213 263 G HA3 0.038 3.998 3.960 0.001 0.000 0.213 263 G C 0.678 175.589 174.900 0.018 0.000 1.141 263 G CA -0.458 44.665 45.100 0.038 0.000 0.806 263 G HN 0.683 nan 8.290 nan 0.000 0.530 264 N N 0.644 119.343 118.700 -0.001 0.000 2.701 264 N HA -0.200 4.541 4.740 0.001 0.000 0.257 264 N C -0.169 175.339 175.510 -0.004 0.000 0.969 264 N CA 0.106 53.148 53.050 -0.013 0.000 0.786 264 N CB -0.608 37.861 38.487 -0.029 0.000 0.917 264 N HN 0.444 nan 8.380 nan 0.000 0.541 265 S N -0.633 115.069 115.700 0.003 0.000 2.439 265 S HA 0.343 4.814 4.470 0.001 0.000 0.282 265 S C 0.609 175.208 174.600 -0.002 0.000 1.170 265 S CA -0.878 57.324 58.200 0.004 0.000 1.054 265 S CB 1.611 64.816 63.200 0.009 0.000 0.956 265 S HN 0.267 nan 8.310 nan 0.000 0.490 266 S N 2.466 118.163 115.700 -0.005 0.000 3.919 266 S HA 0.544 5.014 4.470 0.001 0.000 0.245 266 S C 0.010 174.605 174.600 -0.009 0.000 1.344 266 S CA -0.555 57.640 58.200 -0.009 0.000 0.896 266 S CB -0.857 62.337 63.200 -0.011 0.000 1.557 266 S HN 0.879 nan 8.310 nan 0.000 0.468 267 S N 1.834 117.529 115.700 -0.008 0.000 2.686 267 S HA 0.383 4.854 4.470 0.001 0.000 0.273 267 S C 0.266 174.860 174.600 -0.009 0.000 1.060 267 S CA -0.427 57.768 58.200 -0.009 0.000 0.845 267 S CB 0.337 63.533 63.200 -0.006 0.000 1.086 267 S HN 0.633 nan 8.310 nan 0.000 0.461 268 N N 1.564 120.257 118.700 -0.011 0.000 1.866 268 N HA -0.274 4.466 4.740 0.001 0.000 0.151 268 N C -0.748 174.755 175.510 -0.011 0.000 0.464 268 N CA 2.573 55.617 53.050 -0.010 0.000 1.302 268 N CB -1.357 37.126 38.487 -0.006 0.000 1.343 268 N HN 1.298 nan 8.380 nan 0.000 0.418 269 K N 2.378 122.775 120.400 -0.006 0.000 4.669 269 K HA -0.276 4.045 4.320 0.001 0.000 0.450 269 K C 0.221 176.819 176.600 -0.004 0.000 0.993 269 K CA 1.316 57.601 56.287 -0.002 0.000 1.007 269 K CB -1.302 31.197 32.500 -0.000 0.000 1.936 269 K HN 0.599 nan 8.250 nan 0.000 0.293 270 Q N 2.072 121.875 119.800 0.005 0.000 2.352 270 Q HA -0.170 4.171 4.340 0.001 0.000 0.326 270 Q C 0.516 176.520 176.000 0.006 0.000 1.135 270 Q CA 1.235 57.045 55.803 0.013 0.000 1.000 270 Q CB 0.425 29.189 28.738 0.043 0.000 1.237 270 Q HN 0.863 nan 8.270 nan 0.000 0.409 271 E N 1.844 122.018 120.200 -0.044 0.000 2.415 271 E HA 0.039 4.390 4.350 0.001 0.000 0.197 271 E C -0.391 176.241 176.600 0.054 0.000 1.007 271 E CA 0.031 56.374 56.400 -0.095 0.000 0.890 271 E CB 0.204 29.727 29.700 -0.295 0.000 0.891 271 E HN 0.671 nan 8.360 nan 0.000 0.496 272 Y N 1.738 122.074 120.300 0.059 0.000 2.446 272 Y HA 0.276 4.826 4.550 0.001 0.000 0.345 272 Y C -0.290 175.676 175.900 0.111 0.000 0.984 272 Y CA -1.495 56.657 58.100 0.087 0.000 1.058 272 Y CB 1.929 40.459 38.460 0.116 0.000 1.220 272 Y HN 0.012 nan 8.280 nan 0.000 0.455 273 Q N 1.983 121.948 119.800 0.275 0.000 2.377 273 Q HA 0.326 4.666 4.340 0.001 0.000 0.271 273 Q C -0.505 175.629 176.000 0.222 0.000 1.077 273 Q CA -0.829 55.087 55.803 0.189 0.000 0.820 273 Q CB 2.617 31.424 28.738 0.116 0.000 1.347 273 Q HN 0.721 nan 8.270 nan 0.000 0.444 274 L N 1.542 122.899 121.223 0.222 0.000 2.017 274 L HA 0.069 4.410 4.340 0.001 0.000 0.208 274 L C 0.152 177.225 176.870 0.338 0.000 1.073 274 L CA 1.805 56.829 54.840 0.306 0.000 0.745 274 L CB 0.062 42.265 42.059 0.240 0.000 0.894 274 L HN 0.693 nan 8.230 nan 0.000 0.432 275 L N -1.402 119.938 121.223 0.194 0.000 2.286 275 L HA 0.369 4.710 4.340 0.001 0.000 0.265 275 L C -0.076 176.896 176.870 0.170 0.000 1.012 275 L CA -1.056 53.911 54.840 0.213 0.000 0.818 275 L CB 1.275 43.429 42.059 0.159 0.000 1.337 275 L HN -0.238 nan 8.230 nan 0.000 0.438 276 K N 0.630 121.155 120.400 0.208 0.000 2.205 276 K HA 0.110 4.430 4.320 0.001 0.000 0.279 276 K C 0.165 176.922 176.600 0.261 0.000 1.027 276 K CA -0.535 55.862 56.287 0.183 0.000 0.932 276 K CB 1.242 33.832 32.500 0.151 0.000 1.032 276 K HN 0.489 nan 8.250 nan 0.000 0.466 277 D N 1.645 122.173 120.400 0.214 0.000 2.172 277 D HA -0.203 4.438 4.640 0.001 0.000 0.196 277 D C 0.766 177.249 176.300 0.306 0.000 0.999 277 D CA 1.463 55.632 54.000 0.281 0.000 0.856 277 D CB 0.213 41.117 40.800 0.173 0.000 0.934 277 D HN 0.463 nan 8.370 nan 0.000 0.453 278 N N 0.657 119.475 118.700 0.196 0.000 2.461 278 N HA -0.058 4.682 4.740 0.001 0.000 0.188 278 N C 1.817 177.398 175.510 0.118 0.000 1.134 278 N CA -0.082 53.045 53.050 0.129 0.000 0.878 278 N CB 0.072 38.616 38.487 0.095 0.000 0.972 278 N HN 0.185 nan 8.380 nan 0.000 0.456 279 L N 0.875 122.218 121.223 0.201 0.000 2.043 279 L HA -0.121 4.220 4.340 0.001 0.000 0.212 279 L C 2.066 178.964 176.870 0.046 0.000 1.075 279 L CA 1.371 56.333 54.840 0.203 0.000 0.752 279 L CB -0.956 41.305 42.059 0.337 0.000 0.891 279 L HN -0.041 nan 8.230 nan 0.000 0.432 280 V N -0.263 119.441 119.914 -0.350 0.000 2.324 280 V HA -0.367 3.754 4.120 0.001 0.000 0.250 280 V C 2.919 178.922 176.094 -0.152 0.000 1.060 280 V CA 2.291 64.233 62.300 -0.597 0.000 1.042 280 V CB -0.397 30.706 31.823 -1.201 0.000 0.650 280 V HN 0.691 nan 8.190 nan 0.000 0.450 281 R N 1.063 121.520 120.500 -0.072 0.000 2.070 281 R HA -0.148 4.193 4.340 0.001 0.000 0.232 281 R C 2.700 179.017 176.300 0.029 0.000 1.138 281 R CA 2.491 58.586 56.100 -0.009 0.000 0.936 281 R CB -0.972 29.338 30.300 0.017 0.000 0.839 281 R HN 0.736 nan 8.270 nan 0.000 0.429 282 S N -0.701 115.051 115.700 0.088 0.000 2.359 282 S HA -0.257 4.213 4.470 0.001 0.000 0.224 282 S C 2.086 176.706 174.600 0.034 0.000 1.035 282 S CA 1.329 59.609 58.200 0.134 0.000 1.018 282 S CB -1.022 62.345 63.200 0.278 0.000 0.876 282 S HN 0.509 nan 8.310 nan 0.000 0.448 283 Y N 3.661 123.911 120.300 -0.084 0.000 2.053 283 Y HA -0.210 4.341 4.550 0.001 0.000 0.277 283 Y C 2.282 178.039 175.900 -0.238 0.000 1.159 283 Y CA 2.199 60.099 58.100 -0.333 0.000 1.125 283 Y CB -0.937 37.438 38.460 -0.142 0.000 0.969 283 Y HN 0.230 nan 8.280 nan 0.000 0.492 284 N N 0.682 119.337 118.700 -0.075 0.000 2.036 284 N HA -0.232 4.509 4.740 0.001 0.000 0.195 284 N C 1.920 177.329 175.510 -0.169 0.000 1.037 284 N CA 1.802 54.777 53.050 -0.125 0.000 0.855 284 N CB -0.662 37.817 38.487 -0.013 0.000 1.033 284 N HN 0.395 nan 8.380 nan 0.000 0.423 285 K N 0.533 120.871 120.400 -0.103 0.000 2.089 285 K HA -0.153 4.168 4.320 0.001 0.000 0.210 285 K C 1.890 178.411 176.600 -0.132 0.000 1.048 285 K CA 1.559 57.798 56.287 -0.079 0.000 0.926 285 K CB -0.139 32.348 32.500 -0.022 0.000 0.714 285 K HN 0.184 nan 8.250 nan 0.000 0.448 286 A N 1.069 123.762 122.820 -0.212 0.000 1.841 286 A HA -0.160 4.160 4.320 0.001 0.000 0.214 286 A C 2.010 179.390 177.584 -0.339 0.000 1.195 286 A CA 1.336 53.230 52.037 -0.237 0.000 0.611 286 A CB -0.796 17.993 19.000 -0.353 0.000 0.835 286 A HN 0.359 nan 8.150 nan 0.000 0.443 287 L N 0.101 121.036 121.223 -0.479 0.000 2.081 287 L HA -0.207 4.133 4.340 0.001 0.000 0.212 287 L C 2.261 178.850 176.870 -0.468 0.000 1.080 287 L CA 2.771 57.219 54.840 -0.654 0.000 0.754 287 L CB -0.732 40.876 42.059 -0.752 0.000 0.893 287 L HN 0.503 nan 8.230 nan 0.000 0.433 288 K N -0.333 119.911 120.400 -0.259 0.000 2.025 288 K HA -0.206 4.115 4.320 0.001 0.000 0.207 288 K C 2.276 178.812 176.600 -0.106 0.000 1.049 288 K CA 1.855 58.077 56.287 -0.109 0.000 0.933 288 K CB -0.240 32.224 32.500 -0.061 0.000 0.714 288 K HN 0.268 nan 8.250 nan 0.000 0.438 289 K N -0.078 120.245 120.400 -0.129 0.000 2.031 289 K HA -0.020 4.300 4.320 0.001 0.000 0.205 289 K C 1.650 178.168 176.600 -0.137 0.000 1.049 289 K CA 1.397 57.624 56.287 -0.100 0.000 0.939 289 K CB -0.036 32.421 32.500 -0.072 0.000 0.717 289 K HN 0.196 nan 8.250 nan 0.000 0.438 290 N N 1.033 119.599 118.700 -0.223 0.000 2.443 290 N HA -0.102 4.638 4.740 0.001 0.000 0.184 290 N C 0.258 175.611 175.510 -0.261 0.000 1.037 290 N CA 0.916 53.804 53.050 -0.269 0.000 0.896 290 N CB -0.309 37.915 38.487 -0.439 0.000 0.959 290 N HN 0.208 nan 8.380 nan 0.000 0.442 291 A N 1.888 124.569 122.820 -0.230 0.000 2.022 291 A HA -0.151 4.170 4.320 0.001 0.000 0.259 291 A C -0.915 176.614 177.584 -0.091 0.000 1.281 291 A CA 0.120 52.100 52.037 -0.096 0.000 0.771 291 A CB -0.801 18.198 19.000 -0.002 0.000 1.107 291 A HN 0.282 nan 8.150 nan 0.000 0.331 292 P HA -0.053 nan 4.420 nan 0.000 0.229 292 P C -0.115 176.959 177.300 -0.376 0.000 1.150 292 P CA 1.422 64.362 63.100 -0.266 0.000 0.765 292 P CB -0.092 31.435 31.700 -0.289 0.000 0.783 293 Y N -1.724 118.676 120.300 0.166 0.000 2.581 293 Y HA 0.247 4.798 4.550 0.001 0.000 0.337 293 Y C -1.585 174.361 175.900 0.077 0.000 1.108 293 Y CA -2.029 56.142 58.100 0.120 0.000 1.033 293 Y CB 1.177 39.697 38.460 0.101 0.000 1.318 293 Y HN -0.374 nan 8.280 nan 0.000 0.459 294 P HA -0.246 nan 4.420 nan 0.000 0.215 294 P C 1.777 179.069 177.300 -0.013 0.000 1.163 294 P CA 1.829 64.963 63.100 0.056 0.000 0.894 294 P CB 0.535 32.254 31.700 0.031 0.000 0.791 295 I N 0.042 120.530 120.570 -0.137 0.000 2.121 295 I HA -0.288 3.882 4.170 0.001 0.000 0.243 295 I C 2.197 178.146 176.117 -0.281 0.000 1.047 295 I CA 1.670 62.777 61.300 -0.322 0.000 1.308 295 I CB -1.259 36.400 38.000 -0.568 0.000 1.015 295 I HN -0.210 nan 8.210 nan 0.000 0.410 296 F N 0.337 120.272 119.950 -0.026 0.000 2.583 296 F HA -0.111 4.416 4.527 0.001 0.000 0.297 296 F C 2.248 178.025 175.800 -0.038 0.000 1.131 296 F CA 0.590 58.565 58.000 -0.042 0.000 1.467 296 F CB -0.714 38.250 39.000 -0.061 0.000 1.097 296 F HN 0.196 nan 8.300 nan 0.000 0.586 297 A N 0.283 123.165 122.820 0.103 0.000 1.943 297 A HA 0.123 4.444 4.320 0.001 0.000 0.213 297 A C 1.106 178.727 177.584 0.062 0.000 1.181 297 A CA -0.061 52.021 52.037 0.074 0.000 0.653 297 A CB -0.562 18.477 19.000 0.064 0.000 0.833 297 A HN 0.212 nan 8.150 nan 0.000 0.451 298 I N 1.567 122.164 120.570 0.046 0.000 2.742 298 I HA -0.054 4.117 4.170 0.001 0.000 0.287 298 I C 0.667 176.812 176.117 0.046 0.000 1.186 298 I CA 0.135 61.474 61.300 0.064 0.000 1.417 298 I CB 0.173 38.180 38.000 0.012 0.000 1.377 298 I HN 0.252 nan 8.210 nan 0.000 0.556 299 K N 7.319 127.750 120.400 0.053 0.000 2.448 299 K HA -0.031 4.289 4.320 0.001 0.000 0.278 299 K C 0.666 177.285 176.600 0.032 0.000 1.009 299 K CA 0.043 56.353 56.287 0.038 0.000 0.995 299 K CB 0.326 32.846 32.500 0.033 0.000 0.917 299 K HN 0.718 nan 8.250 nan 0.000 0.481 300 N N 0.659 119.375 118.700 0.027 0.000 2.863 300 N HA -0.149 4.592 4.740 0.001 0.000 0.245 300 N C 0.086 175.606 175.510 0.016 0.000 1.001 300 N CA 1.238 54.301 53.050 0.022 0.000 0.901 300 N CB -1.377 37.124 38.487 0.023 0.000 1.124 300 N HN 0.806 nan 8.380 nan 0.000 0.582 301 G N 1.103 109.909 108.800 0.009 0.000 2.599 301 G HA2 0.429 4.389 3.960 0.001 0.000 0.264 301 G HA3 0.429 4.389 3.960 0.001 0.000 0.264 301 G C -1.983 172.916 174.900 -0.002 0.000 1.200 301 G CA -0.515 44.569 45.100 -0.026 0.000 0.896 301 G HN 0.029 nan 8.290 nan 0.000 0.536 302 P HA 0.159 nan 4.420 nan 0.000 0.268 302 P C -0.428 176.972 177.300 0.166 0.000 1.208 302 P CA 0.093 63.231 63.100 0.064 0.000 0.777 302 P CB 1.662 33.325 31.700 -0.062 0.000 0.875 303 K N 0.826 121.398 120.400 0.286 0.000 2.904 303 K HA 0.058 4.378 4.320 0.001 0.000 0.257 303 K C 2.120 178.999 176.600 0.464 0.000 1.834 303 K CA 0.678 57.184 56.287 0.364 0.000 1.045 303 K CB -1.154 31.464 32.500 0.197 0.000 2.283 303 K HN 0.505 nan 8.250 nan 0.000 0.397 304 S N 1.308 117.286 115.700 0.464 0.000 2.400 304 S HA -0.191 4.279 4.470 0.001 0.000 0.232 304 S C 1.884 176.796 174.600 0.521 0.000 1.025 304 S CA 1.691 60.260 58.200 0.615 0.000 0.993 304 S CB -0.519 62.895 63.200 0.357 0.000 0.808 304 S HN 0.301 nan 8.310 nan 0.000 0.478 305 H N 1.038 120.298 119.070 0.316 0.000 2.421 305 H HA 0.125 4.681 4.556 0.001 0.000 0.298 305 H C 1.848 177.419 175.328 0.405 0.000 1.087 305 H CA 0.863 57.093 56.048 0.302 0.000 1.330 305 H CB -0.677 29.268 29.762 0.305 0.000 1.388 305 H HN 0.398 nan 8.280 nan 0.000 0.526 306 I N 0.308 121.196 120.570 0.530 0.000 2.191 306 I HA -0.313 3.857 4.170 0.001 0.000 0.248 306 I C 2.448 178.807 176.117 0.405 0.000 1.061 306 I CA 1.919 63.493 61.300 0.457 0.000 1.329 306 I CB -0.857 37.475 38.000 0.553 0.000 1.024 306 I HN 0.360 nan 8.210 nan 0.000 0.423 307 G N -0.460 108.562 108.800 0.371 0.000 2.440 307 G HA2 -0.361 3.600 3.960 0.001 0.000 0.218 307 G HA3 -0.361 3.600 3.960 0.001 0.000 0.218 307 G C 1.855 176.840 174.900 0.141 0.000 1.154 307 G CA 1.041 46.237 45.100 0.160 0.000 0.767 307 G HN 0.453 nan 8.290 nan 0.000 0.552 308 R N -0.418 120.105 120.500 0.039 0.000 2.070 308 R HA -0.110 4.230 4.340 0.001 0.000 0.233 308 R C 2.444 178.749 176.300 0.009 0.000 1.137 308 R CA 1.869 57.913 56.100 -0.093 0.000 0.945 308 R CB -0.482 29.603 30.300 -0.359 0.000 0.845 308 R HN 0.526 nan 8.270 nan 0.000 0.430 309 H N 0.071 119.186 119.070 0.075 0.000 2.352 309 H HA -0.136 4.421 4.556 0.001 0.000 0.299 309 H C 2.004 177.394 175.328 0.103 0.000 1.097 309 H CA 2.049 58.153 56.048 0.093 0.000 1.311 309 H CB -0.182 29.625 29.762 0.075 0.000 1.377 309 H HN 0.157 nan 8.280 nan 0.000 0.504 310 L N -0.743 120.633 121.223 0.255 0.000 2.012 310 L HA -0.229 4.112 4.340 0.001 0.000 0.210 310 L C 2.448 179.517 176.870 0.331 0.000 1.073 310 L CA 1.377 56.346 54.840 0.216 0.000 0.748 310 L CB -0.303 41.806 42.059 0.084 0.000 0.891 310 L HN 0.326 nan 8.230 nan 0.000 0.431 311 M N -0.581 119.220 119.600 0.334 0.000 2.229 311 M HA -0.137 4.343 4.480 0.001 0.000 0.264 311 M C 2.167 178.570 176.300 0.172 0.000 1.063 311 M CA 1.905 57.307 55.300 0.170 0.000 1.114 311 M CB -0.621 31.894 32.600 -0.141 0.000 1.387 311 M HN 0.067 nan 8.290 nan 0.000 0.420 312 T N -0.104 114.534 114.554 0.140 0.000 2.746 312 T HA -0.097 4.254 4.350 0.001 0.000 0.267 312 T C 1.868 176.610 174.700 0.069 0.000 1.039 312 T CA 1.881 64.043 62.100 0.103 0.000 1.142 312 T CB -0.345 68.584 68.868 0.102 0.000 0.866 312 T HN 0.457 nan 8.240 nan 0.000 0.444 313 S N 1.065 116.830 115.700 0.110 0.000 2.368 313 S HA -0.008 4.462 4.470 0.001 0.000 0.224 313 S C 1.636 176.292 174.600 0.093 0.000 1.029 313 S CA 0.676 58.925 58.200 0.082 0.000 0.988 313 S CB -0.521 62.736 63.200 0.095 0.000 0.838 313 S HN 0.481 nan 8.310 nan 0.000 0.462 314 F N 2.731 122.696 119.950 0.026 0.000 2.065 314 F HA -0.147 4.381 4.527 0.001 0.000 0.298 314 F C 1.839 177.630 175.800 -0.014 0.000 1.112 314 F CA 1.317 59.325 58.000 0.013 0.000 1.212 314 F CB -0.664 38.345 39.000 0.016 0.000 0.975 314 F HN 0.089 nan 8.300 nan 0.000 0.476 315 L N -0.701 120.451 121.223 -0.119 0.000 2.012 315 L HA -0.261 4.080 4.340 0.001 0.000 0.210 315 L C 2.807 179.538 176.870 -0.231 0.000 1.073 315 L CA 1.660 56.359 54.840 -0.234 0.000 0.748 315 L CB -1.089 40.931 42.059 -0.065 0.000 0.891 315 L HN 0.308 nan 8.230 nan 0.000 0.431 316 S N -0.103 115.515 115.700 -0.138 0.000 2.344 316 S HA -0.272 4.199 4.470 0.001 0.000 0.217 316 S C 2.103 176.629 174.600 -0.122 0.000 1.033 316 S CA 1.664 59.795 58.200 -0.115 0.000 1.017 316 S CB -0.298 62.856 63.200 -0.077 0.000 0.941 316 S HN 0.365 nan 8.310 nan 0.000 0.430 317 M N 0.709 120.242 119.600 -0.111 0.000 2.143 317 M HA -0.113 4.368 4.480 0.001 0.000 0.258 317 M C 1.460 177.678 176.300 -0.137 0.000 1.071 317 M CA 1.770 57.014 55.300 -0.093 0.000 1.088 317 M CB -0.751 31.820 32.600 -0.050 0.000 1.360 317 M HN 0.182 nan 8.290 nan 0.000 0.404 318 K N 0.297 120.526 120.400 -0.284 0.000 2.486 318 K HA 0.069 4.390 4.320 0.001 0.000 0.194 318 K C 0.803 177.326 176.600 -0.128 0.000 1.033 318 K CA 0.878 56.996 56.287 -0.282 0.000 1.004 318 K CB -0.671 31.443 32.500 -0.643 0.000 0.798 318 K HN 0.696 nan 8.250 nan 0.000 0.495 319 G N 1.445 110.174 108.800 -0.118 0.000 2.289 319 G HA2 -0.224 3.737 3.960 0.001 0.000 0.280 319 G HA3 -0.224 3.737 3.960 0.001 0.000 0.280 319 G C 0.091 174.924 174.900 -0.112 0.000 1.089 319 G CA 0.046 45.121 45.100 -0.042 0.000 0.939 319 G HN 0.323 nan 8.290 nan 0.000 0.499 320 L N 0.408 121.509 121.223 -0.203 0.000 3.320 320 L HA 0.197 4.538 4.340 0.001 0.000 0.331 320 L C 2.095 178.866 176.870 -0.165 0.000 1.306 320 L CA 0.322 55.019 54.840 -0.239 0.000 0.892 320 L CB 0.298 42.126 42.059 -0.385 0.000 1.337 320 L HN 0.390 nan 8.230 nan 0.000 0.604 321 T N -3.413 111.065 114.554 -0.127 0.000 2.849 321 T HA -0.230 4.120 4.350 0.001 0.000 0.270 321 T C 1.487 176.124 174.700 -0.105 0.000 1.066 321 T CA 1.561 63.591 62.100 -0.117 0.000 1.130 321 T CB -0.145 68.658 68.868 -0.108 0.000 0.864 321 T HN 0.653 nan 8.240 nan 0.000 0.481 322 E N 1.539 121.686 120.200 -0.088 0.000 2.209 322 E HA -0.138 4.212 4.350 0.001 0.000 0.196 322 E C 2.094 178.646 176.600 -0.081 0.000 0.993 322 E CA 1.154 57.513 56.400 -0.069 0.000 0.819 322 E CB -0.717 28.958 29.700 -0.042 0.000 0.745 322 E HN 0.530 nan 8.360 nan 0.000 0.477 323 L N 0.929 122.086 121.223 -0.110 0.000 2.270 323 L HA -0.021 4.320 4.340 0.001 0.000 0.210 323 L C 2.432 179.214 176.870 -0.146 0.000 1.104 323 L CA 0.960 55.707 54.840 -0.155 0.000 0.804 323 L CB -0.487 41.451 42.059 -0.203 0.000 0.937 323 L HN 0.140 nan 8.230 nan 0.000 0.450 324 T N 0.248 114.743 114.554 -0.098 0.000 2.592 324 T HA -0.239 4.111 4.350 0.001 0.000 0.267 324 T C 1.730 176.501 174.700 0.118 0.000 1.060 324 T CA 1.953 64.040 62.100 -0.023 0.000 1.167 324 T CB -0.331 68.480 68.868 -0.095 0.000 0.863 324 T HN 0.350 nan 8.240 nan 0.000 0.431 325 N N 0.754 119.495 118.700 0.069 0.000 2.094 325 N HA -0.109 4.632 4.740 0.001 0.000 0.191 325 N C 2.032 177.613 175.510 0.119 0.000 1.023 325 N CA 1.383 54.552 53.050 0.198 0.000 0.857 325 N CB -0.583 37.944 38.487 0.067 0.000 1.013 325 N HN 0.305 nan 8.380 nan 0.000 0.426 326 V N 0.937 120.838 119.914 -0.021 0.000 2.244 326 V HA -0.149 3.972 4.120 0.001 0.000 0.244 326 V C 2.610 178.593 176.094 -0.185 0.000 1.042 326 V CA 1.269 63.509 62.300 -0.100 0.000 1.006 326 V CB -0.941 30.797 31.823 -0.142 0.000 0.641 326 V HN 0.005 nan 8.190 nan 0.000 0.446 327 V N 1.411 121.145 119.914 -0.299 0.000 2.282 327 V HA -0.217 3.903 4.120 0.001 0.000 0.249 327 V C 2.554 178.454 176.094 -0.323 0.000 1.057 327 V CA 2.459 64.479 62.300 -0.467 0.000 1.032 327 V CB -1.426 29.970 31.823 -0.712 0.000 0.645 327 V HN 0.646 nan 8.190 nan 0.000 0.447 328 G N -0.954 107.737 108.800 -0.183 0.000 2.813 328 G HA2 -0.101 3.860 3.960 0.001 0.000 0.209 328 G HA3 -0.101 3.860 3.960 0.001 0.000 0.209 328 G C 0.618 175.090 174.900 -0.713 0.000 1.150 328 G CA 0.509 45.345 45.100 -0.441 0.000 0.785 328 G HN 0.578 nan 8.290 nan 0.000 0.535 329 N N -0.235 118.256 118.700 -0.348 0.000 2.573 329 N HA -0.131 4.610 4.740 0.001 0.000 0.275 329 N C -0.897 174.400 175.510 -0.355 0.000 1.208 329 N CA 0.551 53.422 53.050 -0.299 0.000 0.688 329 N CB -1.327 36.968 38.487 -0.320 0.000 0.882 329 N HN 0.349 nan 8.380 nan 0.000 0.548 330 W N 0.680 121.924 121.300 -0.093 0.000 2.781 330 W HA 0.382 5.043 4.660 0.001 0.000 0.345 330 W C 0.692 177.174 176.519 -0.062 0.000 1.085 330 W CA -0.789 56.513 57.345 -0.072 0.000 1.198 330 W CB 1.522 30.938 29.460 -0.074 0.000 1.423 330 W HN 0.259 nan 8.180 nan 0.000 0.532 331 S N 1.961 117.778 115.700 0.194 0.000 2.537 331 S HA 0.026 4.496 4.470 0.001 0.000 0.286 331 S C -0.291 174.353 174.600 0.072 0.000 1.299 331 S CA 0.706 58.962 58.200 0.093 0.000 1.067 331 S CB 0.067 63.310 63.200 0.072 0.000 0.864 331 S HN 0.437 nan 8.310 nan 0.000 0.494 332 D N 1.944 122.368 120.400 0.039 0.000 2.636 332 D HA 0.514 5.155 4.640 0.001 0.000 0.275 332 D C -0.964 175.340 176.300 0.007 0.000 1.130 332 D CA -0.509 53.502 54.000 0.018 0.000 1.031 332 D CB 1.432 42.241 40.800 0.015 0.000 1.451 332 D HN 0.455 nan 8.370 nan 0.000 0.505 347 I N 0.038 120.588 120.570 -0.032 0.000 2.919 347 I HA 0.074 4.244 4.170 0.001 0.000 0.299 347 I C 0.109 176.204 176.117 -0.035 0.000 1.221 347 I CA 0.316 61.578 61.300 -0.064 0.000 1.424 347 I CB 0.073 37.986 38.000 -0.144 0.000 1.358 347 I HN 0.375 nan 8.210 nan 0.000 0.551 348 T N 5.309 119.846 114.554 -0.029 0.000 2.785 348 T HA 0.351 4.701 4.350 0.001 0.000 0.341 348 T C 0.265 174.987 174.700 0.036 0.000 1.093 348 T CA 0.416 62.514 62.100 -0.002 0.000 1.103 348 T CB 0.534 69.389 68.868 -0.021 0.000 1.011 348 T HN 0.984 nan 8.240 nan 0.000 0.549 349 A N 0.997 123.859 122.820 0.069 0.000 2.574 349 A HA 0.622 4.942 4.320 0.001 0.000 0.297 349 A C -0.304 177.308 177.584 0.046 0.000 1.062 349 A CA -0.908 51.221 52.037 0.153 0.000 0.686 349 A CB 0.964 20.126 19.000 0.270 0.000 1.285 349 A HN 0.812 nan 8.150 nan 0.000 0.403 350 I N 2.251 122.815 120.570 -0.010 0.000 2.845 350 I HA 0.026 4.197 4.170 0.001 0.000 0.296 350 I C -1.788 174.261 176.117 -0.114 0.000 1.216 350 I CA -0.579 60.594 61.300 -0.212 0.000 1.438 350 I CB 0.404 38.083 38.000 -0.535 0.000 1.342 350 I HN 0.428 nan 8.210 nan 0.000 0.577 351 P HA 0.016 nan 4.420 nan 0.000 0.269 351 P C 0.069 177.351 177.300 -0.030 0.000 1.215 351 P CA -0.111 62.954 63.100 -0.058 0.000 0.780 351 P CB 0.593 32.245 31.700 -0.080 0.000 0.898 352 D N 0.329 120.819 120.400 0.150 0.000 2.106 352 D HA -0.218 4.423 4.640 0.001 0.000 0.191 352 D C 1.703 178.036 176.300 0.056 0.000 0.997 352 D CA 1.474 55.604 54.000 0.217 0.000 0.834 352 D CB -0.461 40.545 40.800 0.343 0.000 0.956 352 D HN 0.586 nan 8.370 nan 0.000 0.448 353 H N -0.796 118.143 119.070 -0.220 0.000 2.518 353 H HA -0.162 4.394 4.556 0.001 0.000 0.289 353 H C 2.015 177.093 175.328 -0.416 0.000 1.051 353 H CA 1.068 56.777 56.048 -0.565 0.000 1.280 353 H CB -1.222 28.261 29.762 -0.465 0.000 1.380 353 H HN 0.356 nan 8.280 nan 0.000 0.566 354 Y N 2.066 121.854 120.300 -0.853 0.000 2.081 354 Y HA -0.243 4.307 4.550 0.001 0.000 0.280 354 Y C 1.906 177.376 175.900 -0.716 0.000 1.163 354 Y CA 2.030 59.626 58.100 -0.839 0.000 1.135 354 Y CB -0.915 36.922 38.460 -1.037 0.000 0.970 354 Y HN 0.041 nan 8.280 nan 0.000 0.498 355 F N 0.148 119.736 119.950 -0.605 0.000 2.134 355 F HA -0.139 4.388 4.527 0.001 0.000 0.299 355 F C 2.678 178.116 175.800 -0.603 0.000 1.097 355 F CA 1.058 58.553 58.000 -0.840 0.000 1.264 355 F CB -1.229 37.248 39.000 -0.872 0.000 1.001 355 F HN 0.174 nan 8.300 nan 0.000 0.479 356 A N 0.465 123.073 122.820 -0.353 0.000 1.884 356 A HA -0.253 4.067 4.320 0.001 0.000 0.219 356 A C 2.142 179.666 177.584 -0.100 0.000 1.197 356 A CA 2.154 53.964 52.037 -0.379 0.000 0.637 356 A CB -1.207 17.240 19.000 -0.921 0.000 0.827 356 A HN 0.371 nan 8.150 nan 0.000 0.450 357 L N -0.152 120.964 121.223 -0.179 0.000 2.005 357 L HA -0.096 4.245 4.340 0.001 0.000 0.207 357 L C 2.383 179.309 176.870 0.094 0.000 1.072 357 L CA 2.116 56.962 54.840 0.010 0.000 0.744 357 L CB -0.516 41.521 42.059 -0.037 0.000 0.895 357 L HN 0.162 nan 8.230 nan 0.000 0.433 358 V N -0.029 119.806 119.914 -0.132 0.000 2.720 358 V HA -0.226 3.894 4.120 0.001 0.000 0.256 358 V C 2.679 179.023 176.094 0.418 0.000 1.082 358 V CA 1.523 63.849 62.300 0.043 0.000 1.101 358 V CB -1.190 30.459 31.823 -0.290 0.000 0.693 358 V HN 0.747 nan 8.190 nan 0.000 0.479 359 S N -0.021 115.900 115.700 0.368 0.000 2.453 359 S HA -0.147 4.323 4.470 0.001 0.000 0.231 359 S C 1.332 176.105 174.600 0.289 0.000 1.005 359 S CA 0.810 59.343 58.200 0.556 0.000 0.949 359 S CB -0.210 63.352 63.200 0.604 0.000 0.774 359 S HN 0.636 nan 8.310 nan 0.000 0.510 360 R N -1.916 118.714 120.500 0.217 0.000 3.892 360 R HA -0.187 4.154 4.340 0.001 0.000 0.441 360 R C 0.017 176.325 176.300 0.013 0.000 1.052 360 R CA 1.330 57.453 56.100 0.037 0.000 1.190 360 R CB -2.553 27.589 30.300 -0.263 0.000 1.808 360 R HN 0.547 nan 8.270 nan 0.000 0.538 361 Y N -0.812 119.603 120.300 0.192 0.000 2.546 361 Y HA 0.155 4.706 4.550 0.001 0.000 0.287 361 Y C 0.557 176.381 175.900 -0.126 0.000 1.158 361 Y CA 0.587 58.725 58.100 0.064 0.000 1.307 361 Y CB 0.372 38.912 38.460 0.133 0.000 1.036 361 Y HN 0.065 nan 8.280 nan 0.000 0.532 362 Y N -1.139 119.282 120.300 0.202 0.000 2.581 362 Y HA 0.715 5.265 4.550 0.001 0.000 0.345 362 Y C -0.320 175.657 175.900 0.129 0.000 1.036 362 Y CA -2.224 55.967 58.100 0.152 0.000 1.042 362 Y CB 1.306 39.843 38.460 0.128 0.000 1.289 362 Y HN -0.248 nan 8.280 nan 0.000 0.471 363 A N 0.834 123.825 122.820 0.284 0.000 2.401 363 A HA 0.639 4.960 4.320 0.001 0.000 0.310 363 A C -2.246 175.484 177.584 0.243 0.000 1.075 363 A CA -0.707 51.466 52.037 0.226 0.000 0.746 363 A CB 0.905 19.994 19.000 0.148 0.000 1.277 363 A HN 0.655 nan 8.150 nan 0.000 0.425 364 Y N 1.423 121.776 120.300 0.088 0.000 2.313 364 Y HA 0.483 5.034 4.550 0.001 0.000 0.332 364 Y C -0.462 175.460 175.900 0.037 0.000 1.071 364 Y CA -0.697 57.433 58.100 0.050 0.000 1.169 364 Y CB 1.160 39.631 38.460 0.018 0.000 1.192 364 Y HN 0.645 nan 8.280 nan 0.000 0.487 365 D N 8.273 128.331 120.400 -0.570 0.000 2.427 365 D HA 0.327 4.968 4.640 0.001 0.000 0.226 365 D C -2.184 173.630 176.300 -0.809 0.000 1.076 365 D CA -2.666 51.038 54.000 -0.492 0.000 0.849 365 D CB 1.902 42.563 40.800 -0.232 0.000 1.052 365 D HN 0.322 nan 8.370 nan 0.000 0.515 366 P HA -0.100 nan 4.420 nan 0.000 0.216 366 P C 1.620 178.786 177.300 -0.224 0.000 1.150 366 P CA 0.650 63.509 63.100 -0.403 0.000 0.843 366 P CB 0.439 32.049 31.700 -0.150 0.000 0.787 367 I N -0.646 119.817 120.570 -0.179 0.000 2.193 367 I HA -0.208 3.963 4.170 0.001 0.000 0.240 367 I C 2.114 178.173 176.117 -0.096 0.000 1.084 367 I CA 1.921 63.158 61.300 -0.104 0.000 1.365 367 I CB -0.132 37.823 38.000 -0.076 0.000 1.064 367 I HN 0.012 nan 8.210 nan 0.000 0.410 368 S N -0.274 115.356 115.700 -0.117 0.000 2.425 368 S HA -0.037 4.433 4.470 0.001 0.000 0.225 368 S C 1.135 175.688 174.600 -0.078 0.000 1.024 368 S CA 0.466 58.619 58.200 -0.078 0.000 0.951 368 S CB -0.019 63.144 63.200 -0.061 0.000 0.796 368 S HN 0.484 nan 8.310 nan 0.000 0.498 369 K N 0.684 120.988 120.400 -0.161 0.000 3.299 369 K HA -0.109 4.211 4.320 0.001 0.000 0.284 369 K C -0.901 175.731 176.600 0.054 0.000 1.235 369 K CA 0.805 57.051 56.287 -0.069 0.000 0.833 369 K CB -1.780 30.751 32.500 0.051 0.000 1.330 369 K HN 0.674 nan 8.250 nan 0.000 0.510 370 E N 0.167 120.360 120.200 -0.011 0.000 2.281 370 E HA 0.450 4.800 4.350 0.001 0.000 0.262 370 E C -0.111 176.564 176.600 0.126 0.000 0.933 370 E CA -1.123 55.316 56.400 0.065 0.000 0.809 370 E CB 0.978 30.711 29.700 0.056 0.000 1.242 370 E HN -0.062 nan 8.360 nan 0.000 0.418 371 M N 2.006 121.696 119.600 0.151 0.000 2.144 371 M HA 0.332 4.812 4.480 0.001 0.000 0.356 371 M C -0.687 175.788 176.300 0.292 0.000 1.217 371 M CA -0.552 54.856 55.300 0.181 0.000 1.087 371 M CB 0.344 32.898 32.600 -0.075 0.000 1.609 371 M HN 0.363 nan 8.290 nan 0.000 0.467 372 I N 2.689 123.436 120.570 0.295 0.000 2.362 372 I HA 0.458 4.629 4.170 0.001 0.000 0.289 372 I C 0.571 176.839 176.117 0.252 0.000 0.994 372 I CA -1.072 60.383 61.300 0.258 0.000 1.158 372 I CB 0.607 38.685 38.000 0.130 0.000 1.315 372 I HN 0.683 nan 8.210 nan 0.000 0.451 373 A N 7.457 130.362 122.820 0.143 0.000 2.425 373 A HA 0.550 4.870 4.320 0.001 0.000 0.242 373 A C 0.051 177.555 177.584 -0.134 0.000 1.077 373 A CA -0.297 51.532 52.037 -0.348 0.000 0.781 373 A CB 0.313 19.021 19.000 -0.486 0.000 1.020 373 A HN 0.708 nan 8.150 nan 0.000 0.494 374 L N 1.555 122.687 121.223 -0.152 0.000 2.292 374 L HA 0.255 4.596 4.340 0.001 0.000 0.284 374 L C 1.203 178.049 176.870 -0.040 0.000 1.065 374 L CA -0.595 54.213 54.840 -0.053 0.000 0.806 374 L CB 1.215 43.251 42.059 -0.038 0.000 1.175 374 L HN 0.954 nan 8.230 nan 0.000 0.431 375 K N 0.024 120.416 120.400 -0.014 0.000 2.732 375 K HA -0.101 4.220 4.320 0.001 0.000 0.206 375 K C -0.019 176.585 176.600 0.006 0.000 0.992 375 K CA 0.204 56.490 56.287 -0.002 0.000 1.035 375 K CB -0.524 31.980 32.500 0.006 0.000 0.843 375 K HN 0.495 nan 8.250 nan 0.000 0.488 376 D N 1.949 122.352 120.400 0.005 0.000 2.339 376 D HA -0.004 4.637 4.640 0.001 0.000 0.256 376 D C 0.442 176.767 176.300 0.042 0.000 1.214 376 D CA -0.161 53.850 54.000 0.018 0.000 0.877 376 D CB 0.858 41.663 40.800 0.008 0.000 1.111 376 D HN 0.228 nan 8.370 nan 0.000 0.478 377 E N 1.765 121.989 120.200 0.041 0.000 2.246 377 E HA -0.266 4.085 4.350 0.001 0.000 0.232 377 E C 0.364 177.008 176.600 0.073 0.000 1.087 377 E CA 1.515 57.945 56.400 0.050 0.000 0.964 377 E CB -0.562 29.166 29.700 0.047 0.000 0.827 377 E HN 0.528 nan 8.360 nan 0.000 0.476 378 T N 2.515 117.131 114.554 0.105 0.000 2.800 378 T HA 0.001 4.351 4.350 0.001 0.000 0.266 378 T C 0.124 174.934 174.700 0.183 0.000 0.939 378 T CA -0.011 62.184 62.100 0.159 0.000 1.199 378 T CB -0.279 68.731 68.868 0.237 0.000 0.899 378 T HN 0.125 nan 8.240 nan 0.000 0.555 379 N N 5.342 124.095 118.700 0.089 0.000 2.462 379 N HA 0.124 4.864 4.740 0.001 0.000 0.242 379 N C -1.287 174.209 175.510 -0.023 0.000 1.010 379 N CA -2.355 50.715 53.050 0.033 0.000 0.939 379 N CB 1.712 40.216 38.487 0.028 0.000 1.127 379 N HN 0.183 nan 8.380 nan 0.000 0.509 380 P HA -0.217 nan 4.420 nan 0.000 0.218 380 P C 1.674 178.989 177.300 0.026 0.000 1.154 380 P CA 1.235 64.203 63.100 -0.220 0.000 0.872 380 P CB 0.507 31.825 31.700 -0.637 0.000 0.790 381 I N 0.195 120.799 120.570 0.057 0.000 2.091 381 I HA -0.266 3.904 4.170 0.001 0.000 0.239 381 I C 2.715 178.929 176.117 0.161 0.000 1.061 381 I CA 1.829 63.221 61.300 0.154 0.000 1.317 381 I CB -0.865 37.212 38.000 0.129 0.000 1.031 381 I HN 0.001 nan 8.210 nan 0.000 0.401 382 E N 0.356 120.581 120.200 0.041 0.000 2.097 382 E HA -0.311 4.040 4.350 0.001 0.000 0.196 382 E C 2.095 178.551 176.600 -0.239 0.000 1.000 382 E CA 1.565 57.909 56.400 -0.094 0.000 0.804 382 E CB -0.178 29.461 29.700 -0.101 0.000 0.740 382 E HN 0.472 nan 8.360 nan 0.000 0.454 383 E N -0.087 120.059 120.200 -0.091 0.000 2.265 383 E HA -0.201 4.149 4.350 0.001 0.000 0.196 383 E C 1.701 178.377 176.600 0.128 0.000 0.996 383 E CA 0.803 57.180 56.400 -0.037 0.000 0.832 383 E CB -0.077 29.682 29.700 0.098 0.000 0.756 383 E HN 0.335 nan 8.360 nan 0.000 0.491 384 W N 1.561 122.887 121.300 0.043 0.000 2.379 384 W HA -0.137 4.524 4.660 0.001 0.000 0.307 384 W C 1.964 178.544 176.519 0.102 0.000 1.200 384 W CA 1.555 58.987 57.345 0.145 0.000 1.297 384 W CB -0.505 29.020 29.460 0.108 0.000 1.140 384 W HN 0.065 nan 8.180 nan 0.000 0.507 385 Q N -0.502 119.147 119.800 -0.252 0.000 1.998 385 Q HA -0.320 4.021 4.340 0.001 0.000 0.209 385 Q C 2.178 178.050 176.000 -0.214 0.000 1.002 385 Q CA 2.913 58.460 55.803 -0.427 0.000 0.858 385 Q CB -0.948 27.655 28.738 -0.225 0.000 0.932 385 Q HN 0.538 nan 8.270 nan 0.000 0.416 386 H N -0.629 118.376 119.070 -0.108 0.000 2.321 386 H HA -0.194 4.362 4.556 0.001 0.000 0.295 386 H C 2.079 177.370 175.328 -0.061 0.000 1.102 386 H CA 1.272 57.282 56.048 -0.064 0.000 1.266 386 H CB -0.197 29.558 29.762 -0.012 0.000 1.363 386 H HN 0.259 nan 8.280 nan 0.000 0.492 387 I N 0.577 121.210 120.570 0.105 0.000 2.286 387 I HA -0.221 3.949 4.170 0.001 0.000 0.248 387 I C 2.665 178.805 176.117 0.038 0.000 1.115 387 I CA 1.220 62.587 61.300 0.112 0.000 1.392 387 I CB -0.250 37.907 38.000 0.262 0.000 1.065 387 I HN 0.390 nan 8.210 nan 0.000 0.418 388 E N 0.702 120.801 120.200 -0.168 0.000 2.208 388 E HA -0.202 4.148 4.350 0.001 0.000 0.193 388 E C 1.936 178.451 176.600 -0.141 0.000 0.988 388 E CA 0.796 57.056 56.400 -0.234 0.000 0.828 388 E CB 0.254 29.514 29.700 -0.734 0.000 0.763 388 E HN 0.454 nan 8.360 nan 0.000 0.478 389 Q N 0.722 120.452 119.800 -0.117 0.000 1.890 389 Q HA -0.059 4.282 4.340 0.001 0.000 0.208 389 Q C 1.095 177.078 176.000 -0.029 0.000 0.982 389 Q CA 0.339 56.102 55.803 -0.066 0.000 0.856 389 Q CB -0.939 27.774 28.738 -0.040 0.000 0.915 389 Q HN 0.242 nan 8.270 nan 0.000 0.427 390 L N 2.979 124.193 121.223 -0.015 0.000 2.638 390 L HA -0.045 4.296 4.340 0.001 0.000 0.273 390 L C 0.260 177.135 176.870 0.008 0.000 1.147 390 L CA 0.786 55.622 54.840 -0.007 0.000 0.941 390 L CB -0.466 41.587 42.059 -0.009 0.000 1.251 390 L HN 0.174 nan 8.230 nan 0.000 0.479 391 K N 2.958 123.363 120.400 0.008 0.000 2.879 391 K HA 0.537 4.858 4.320 0.001 0.000 0.287 391 K C 0.884 177.495 176.600 0.018 0.000 0.988 391 K CA 0.111 56.411 56.287 0.020 0.000 1.528 391 K CB -0.524 31.987 32.500 0.019 0.000 2.046 391 K HN 0.612 nan 8.250 nan 0.000 0.785 392 G N 0.629 109.440 108.800 0.019 0.000 2.390 392 G HA2 -0.243 3.718 3.960 0.001 0.000 0.299 392 G HA3 -0.243 3.718 3.960 0.001 0.000 0.299 392 G C -0.118 174.792 174.900 0.016 0.000 1.002 392 G CA 1.022 46.131 45.100 0.015 0.000 0.979 392 G HN 0.274 nan 8.290 nan 0.000 0.513 393 S N -0.892 114.823 115.700 0.025 0.000 2.359 393 S HA 0.628 5.098 4.470 0.001 0.000 0.148 393 S C 1.198 175.819 174.600 0.035 0.000 1.610 393 S CA 0.731 58.946 58.200 0.025 0.000 1.274 393 S CB -0.023 63.193 63.200 0.027 0.000 1.380 393 S HN 1.561 nan 8.310 nan 0.000 0.380 394 A N 1.336 124.174 122.820 0.030 0.000 2.263 394 A HA 0.114 4.434 4.320 0.001 0.000 0.205 394 A C 1.490 179.092 177.584 0.030 0.000 1.226 394 A CA 0.547 52.606 52.037 0.037 0.000 0.810 394 A CB -0.513 18.505 19.000 0.030 0.000 0.784 394 A HN 0.806 nan 8.150 nan 0.000 0.486 395 E N -0.163 120.048 120.200 0.018 0.000 2.455 395 E HA -0.127 4.223 4.350 0.001 0.000 0.202 395 E C 1.845 178.440 176.600 -0.010 0.000 1.045 395 E CA 0.615 57.013 56.400 -0.004 0.000 0.872 395 E CB -0.246 29.447 29.700 -0.013 0.000 0.792 395 E HN 0.642 nan 8.360 nan 0.000 0.542 396 G N 0.523 109.346 108.800 0.037 0.000 2.404 396 G HA2 -0.291 3.669 3.960 0.001 0.000 0.215 396 G HA3 -0.291 3.669 3.960 0.001 0.000 0.215 396 G C 1.599 176.547 174.900 0.080 0.000 1.174 396 G CA 0.861 46.011 45.100 0.083 0.000 0.780 396 G HN 0.412 nan 8.290 nan 0.000 0.537 397 S N 0.340 116.084 115.700 0.073 0.000 2.493 397 S HA 0.024 4.495 4.470 0.001 0.000 0.243 397 S C 2.080 176.690 174.600 0.017 0.000 0.991 397 S CA 0.896 59.135 58.200 0.066 0.000 0.957 397 S CB -0.255 62.975 63.200 0.050 0.000 0.756 397 S HN 0.409 nan 8.310 nan 0.000 0.521 398 I N 0.577 121.130 120.570 -0.028 0.000 2.731 398 I HA 0.109 4.280 4.170 0.001 0.000 0.260 398 I C 2.889 178.929 176.117 -0.128 0.000 1.138 398 I CA 0.471 61.734 61.300 -0.062 0.000 1.461 398 I CB -0.172 37.792 38.000 -0.061 0.000 1.128 398 I HN 0.223 nan 8.210 nan 0.000 0.438 399 R N 0.875 121.228 120.500 -0.244 0.000 2.093 399 R HA -0.077 4.264 4.340 0.001 0.000 0.224 399 R C 0.127 176.103 176.300 -0.540 0.000 1.101 399 R CA 1.104 56.918 56.100 -0.478 0.000 0.979 399 R CB 0.188 30.025 30.300 -0.772 0.000 0.877 399 R HN 0.282 nan 8.270 nan 0.000 0.441 400 Y N 0.585 120.883 120.300 -0.004 0.000 2.836 400 Y HA 0.318 4.869 4.550 0.001 0.000 0.359 400 Y C -1.740 174.178 175.900 0.030 0.000 1.060 400 Y CA -2.327 55.791 58.100 0.030 0.000 1.161 400 Y CB 1.353 39.834 38.460 0.035 0.000 1.225 400 Y HN 0.128 nan 8.280 nan 0.000 0.621 401 P HA -0.223 nan 4.420 nan 0.000 0.217 401 P C 1.463 178.738 177.300 -0.042 0.000 1.150 401 P CA 1.735 64.839 63.100 0.007 0.000 0.832 401 P CB 0.429 32.109 31.700 -0.033 0.000 0.787 402 A N -0.459 122.296 122.820 -0.110 0.000 1.908 402 A HA -0.143 4.178 4.320 0.001 0.000 0.218 402 A C 1.819 179.086 177.584 -0.529 0.000 1.181 402 A CA 1.423 53.241 52.037 -0.364 0.000 0.627 402 A CB -1.839 16.843 19.000 -0.529 0.000 0.818 402 A HN 0.266 nan 8.150 nan 0.000 0.445 403 W N -0.355 120.887 121.300 -0.097 0.000 3.290 403 W HA 0.272 4.933 4.660 0.001 0.000 0.287 403 W C 0.547 177.036 176.519 -0.049 0.000 1.288 403 W CA -0.363 56.915 57.345 -0.112 0.000 1.725 403 W CB -0.436 28.895 29.460 -0.215 0.000 1.103 403 W HN 0.254 nan 8.180 nan 0.000 0.670 404 N N 0.834 119.595 118.700 0.101 0.000 2.440 404 N HA 0.287 5.028 4.740 0.001 0.000 0.265 404 N C 1.189 176.737 175.510 0.063 0.000 1.239 404 N CA 1.985 55.085 53.050 0.085 0.000 0.909 404 N CB 0.584 39.101 38.487 0.050 0.000 1.066 404 N HN 0.245 nan 8.380 nan 0.000 0.474 405 G N 2.881 111.728 108.800 0.078 0.000 2.234 405 G HA2 -0.231 3.730 3.960 0.001 0.000 0.235 405 G HA3 -0.231 3.730 3.960 0.001 0.000 0.235 405 G C 0.655 175.616 174.900 0.102 0.000 0.997 405 G CA 0.413 45.556 45.100 0.071 0.000 0.623 405 G HN 0.480 nan 8.290 nan 0.000 0.514 406 I N 0.525 121.181 120.570 0.145 0.000 2.900 406 I HA 0.384 4.554 4.170 0.001 0.000 0.251 406 I C 1.629 177.869 176.117 0.204 0.000 1.102 406 I CA 0.203 61.632 61.300 0.216 0.000 1.457 406 I CB -0.898 37.291 38.000 0.315 0.000 1.285 406 I HN 0.112 nan 8.210 nan 0.000 0.459 407 I N 1.820 122.495 120.570 0.175 0.000 2.416 407 I HA 0.024 4.194 4.170 0.001 0.000 0.288 407 I C 0.994 177.146 176.117 0.058 0.000 1.051 407 I CA -0.087 61.245 61.300 0.053 0.000 1.375 407 I CB 1.028 38.897 38.000 -0.218 0.000 1.407 407 I HN 0.128 nan 8.210 nan 0.000 0.516 408 S N 5.073 120.825 115.700 0.088 0.000 2.715 408 S HA -0.169 4.302 4.470 0.001 0.000 0.318 408 S C 1.139 175.782 174.600 0.071 0.000 1.242 408 S CA 0.302 58.554 58.200 0.086 0.000 1.044 408 S CB 0.493 63.755 63.200 0.103 0.000 0.760 408 S HN 0.775 nan 8.310 nan 0.000 0.501 409 Q N 3.035 122.881 119.800 0.077 0.000 2.084 409 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 409 Q C 1.969 178.028 176.000 0.099 0.000 0.978 409 Q CA 1.898 57.752 55.803 0.084 0.000 0.844 409 Q CB -0.316 28.467 28.738 0.075 0.000 0.898 409 Q HN 0.962 nan 8.270 nan 0.000 0.426 410 E N -0.536 119.723 120.200 0.097 0.000 2.147 410 E HA -0.224 4.126 4.350 0.001 0.000 0.199 410 E C 1.821 178.514 176.600 0.154 0.000 1.005 410 E CA 1.684 58.154 56.400 0.116 0.000 0.810 410 E CB 0.102 29.859 29.700 0.096 0.000 0.736 410 E HN 0.332 nan 8.360 nan 0.000 0.460 411 V N 0.929 120.920 119.914 0.130 0.000 2.302 411 V HA -0.227 3.894 4.120 0.001 0.000 0.243 411 V C 2.460 178.632 176.094 0.131 0.000 1.036 411 V CA 1.308 63.696 62.300 0.146 0.000 1.020 411 V CB -0.446 31.429 31.823 0.088 0.000 0.657 411 V HN 0.309 nan 8.190 nan 0.000 0.453 412 L N 0.130 121.393 121.223 0.065 0.000 2.129 412 L HA -0.230 4.110 4.340 0.001 0.000 0.212 412 L C 2.310 179.310 176.870 0.215 0.000 1.087 412 L CA 1.497 56.398 54.840 0.102 0.000 0.757 412 L CB -0.742 41.405 42.059 0.147 0.000 0.896 412 L HN 0.404 nan 8.230 nan 0.000 0.434 413 D N -0.969 119.543 120.400 0.187 0.000 2.091 413 D HA -0.212 4.429 4.640 0.001 0.000 0.199 413 D C 1.895 178.327 176.300 0.220 0.000 0.980 413 D CA 1.141 55.251 54.000 0.183 0.000 0.831 413 D CB -0.361 40.535 40.800 0.160 0.000 0.987 413 D HN 0.259 nan 8.370 nan 0.000 0.460 414 Y N 1.643 122.034 120.300 0.151 0.000 2.081 414 Y HA -0.255 4.296 4.550 0.001 0.000 0.280 414 Y C 2.208 178.236 175.900 0.215 0.000 1.163 414 Y CA 1.285 59.499 58.100 0.191 0.000 1.135 414 Y CB -0.644 37.925 38.460 0.183 0.000 0.970 414 Y HN -0.070 nan 8.280 nan 0.000 0.498 415 L N -0.376 120.854 121.223 0.012 0.000 1.994 415 L HA -0.175 4.166 4.340 0.001 0.000 0.208 415 L C 2.809 179.754 176.870 0.124 0.000 1.071 415 L CA 2.279 57.093 54.840 -0.043 0.000 0.745 415 L CB -1.536 40.506 42.059 -0.028 0.000 0.892 415 L HN 0.379 nan 8.230 nan 0.000 0.431 416 S N -1.246 114.602 115.700 0.247 0.000 2.368 416 S HA -0.256 4.214 4.470 0.001 0.000 0.226 416 S C 2.087 176.732 174.600 0.075 0.000 1.044 416 S CA 1.916 60.214 58.200 0.164 0.000 1.062 416 S CB -0.471 62.797 63.200 0.113 0.000 0.931 416 S HN 0.682 nan 8.310 nan 0.000 0.440 417 S N 0.353 116.095 115.700 0.069 0.000 2.363 417 S HA -0.171 4.300 4.470 0.001 0.000 0.218 417 S C 1.513 176.129 174.600 0.027 0.000 1.035 417 S CA 1.624 59.852 58.200 0.047 0.000 1.043 417 S CB -1.130 62.119 63.200 0.081 0.000 0.986 417 S HN 0.698 nan 8.310 nan 0.000 0.423 418 Y N 2.553 122.765 120.300 -0.146 0.000 2.073 418 Y HA -0.323 4.227 4.550 0.001 0.000 0.270 418 Y C 1.995 177.864 175.900 -0.052 0.000 1.226 418 Y CA 1.788 59.798 58.100 -0.149 0.000 1.117 418 Y CB -0.521 37.718 38.460 -0.368 0.000 0.939 418 Y HN 0.139 nan 8.280 nan 0.000 0.504 419 I N 0.823 121.452 120.570 0.098 0.000 2.058 419 I HA -0.385 3.785 4.170 0.001 0.000 0.235 419 I C 2.162 178.244 176.117 -0.058 0.000 1.053 419 I CA 1.918 63.244 61.300 0.044 0.000 1.313 419 I CB -1.676 36.386 38.000 0.104 0.000 1.039 419 I HN 0.409 nan 8.210 nan 0.000 0.396 420 N N 0.717 119.396 118.700 -0.035 0.000 2.061 420 N HA -0.236 4.504 4.740 0.001 0.000 0.193 420 N C 1.911 177.382 175.510 -0.064 0.000 1.030 420 N CA 1.008 54.031 53.050 -0.045 0.000 0.856 420 N CB -0.572 37.895 38.487 -0.033 0.000 1.023 420 N HN 0.300 nan 8.380 nan 0.000 0.424 421 R N 1.965 122.420 120.500 -0.076 0.000 2.261 421 R HA -0.046 4.295 4.340 0.001 0.000 0.236 421 R C 0.944 177.173 176.300 -0.119 0.000 1.141 421 R CA 0.708 56.759 56.100 -0.082 0.000 1.001 421 R CB -0.080 30.176 30.300 -0.073 0.000 0.866 421 R HN 0.311 nan 8.270 nan 0.000 0.468 422 R N 0.000 120.398 120.500 -0.170 0.000 2.786 422 R HA 0.000 4.340 4.340 0.001 0.000 0.208 422 R CA 0.000 56.006 56.100 -0.156 0.000 0.921 422 R CB 0.000 30.146 30.300 -0.257 0.000 0.687 422 R HN 0.000 nan 8.270 nan 0.000 0.535