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 1eyj_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSTNVTGD QVKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.534 175.510 0.040 0.000 1.280 9 N CA 0.000 53.069 53.050 0.032 0.000 0.885 9 N CB 0.000 38.508 38.487 0.035 0.000 1.341 10 I N 1.631 122.226 120.570 0.042 0.000 2.696 10 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 10 I C -0.551 175.610 176.117 0.074 0.000 1.129 10 I CA -0.220 61.110 61.300 0.051 0.000 1.410 10 I CB 0.679 38.706 38.000 0.045 0.000 1.399 10 I HN 0.174 nan 8.210 nan 0.000 0.579 11 V N 6.193 126.165 119.914 0.097 0.000 2.443 11 V HA 0.300 4.420 4.120 -0.000 0.000 0.293 11 V C 0.163 176.373 176.094 0.194 0.000 1.021 11 V CA -0.610 61.779 62.300 0.149 0.000 0.848 11 V CB 1.521 33.455 31.823 0.185 0.000 0.998 11 V HN 0.870 nan 8.190 nan 0.000 0.424 12 T N 2.385 117.049 114.554 0.184 0.000 2.899 12 T HA 0.353 4.703 4.350 -0.000 0.000 0.284 12 T C 1.137 175.964 174.700 0.212 0.000 1.004 12 T CA -0.577 61.636 62.100 0.189 0.000 1.043 12 T CB 1.345 70.284 68.868 0.119 0.000 1.013 12 T HN 0.349 nan 8.240 nan 0.000 0.518 13 L N 1.287 122.576 121.223 0.110 0.000 2.083 13 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 13 L C 2.220 179.069 176.870 -0.035 0.000 1.083 13 L CA 2.186 56.889 54.840 -0.228 0.000 0.752 13 L CB -1.953 39.781 42.059 -0.542 0.000 0.899 13 L HN 0.951 nan 8.230 nan 0.000 0.433 14 T N -0.087 114.481 114.554 0.024 0.000 2.788 14 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 14 T C 1.988 176.723 174.700 0.057 0.000 1.044 14 T CA 1.410 63.526 62.100 0.027 0.000 1.139 14 T CB -0.193 68.693 68.868 0.029 0.000 0.867 14 T HN 0.348 nan 8.240 nan 0.000 0.454 15 R N -0.312 120.248 120.500 0.101 0.000 2.090 15 R HA -0.008 4.332 4.340 -0.000 0.000 0.228 15 R C 2.238 178.616 176.300 0.130 0.000 1.110 15 R CA 0.936 57.096 56.100 0.101 0.000 0.973 15 R CB -0.425 29.943 30.300 0.114 0.000 0.869 15 R HN 0.424 nan 8.270 nan 0.000 0.440 16 F N 1.330 121.310 119.950 0.050 0.000 2.075 16 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 16 F C 2.216 178.028 175.800 0.021 0.000 1.113 16 F CA 2.015 60.060 58.000 0.075 0.000 1.218 16 F CB -0.434 38.685 39.000 0.198 0.000 0.984 16 F HN -0.101 nan 8.300 nan 0.000 0.472 17 V N -0.865 119.137 119.914 0.147 0.000 2.343 17 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 17 V C 2.272 178.321 176.094 -0.075 0.000 1.051 17 V CA 1.929 64.232 62.300 0.005 0.000 1.036 17 V CB -1.230 30.590 31.823 -0.005 0.000 0.654 17 V HN 0.529 nan 8.190 nan 0.000 0.451 18 M N 1.079 120.653 119.600 -0.042 0.000 2.080 18 M HA -0.128 4.352 4.480 -0.000 0.000 0.260 18 M C 2.036 178.292 176.300 -0.073 0.000 1.068 18 M CA 2.471 57.743 55.300 -0.046 0.000 1.109 18 M CB -0.835 31.753 32.600 -0.020 0.000 1.342 18 M HN 0.508 nan 8.290 nan 0.000 0.405 19 E N 0.067 120.210 120.200 -0.096 0.000 2.051 19 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 19 E C 1.898 178.394 176.600 -0.173 0.000 0.991 19 E CA 1.509 57.837 56.400 -0.120 0.000 0.799 19 E CB -0.258 29.370 29.700 -0.120 0.000 0.748 19 E HN 0.501 nan 8.360 nan 0.000 0.449 20 E N -0.563 119.465 120.200 -0.287 0.000 2.204 20 E HA -0.106 4.243 4.350 -0.000 0.000 0.195 20 E C 1.956 178.473 176.600 -0.139 0.000 0.990 20 E CA 1.047 57.283 56.400 -0.273 0.000 0.821 20 E CB -0.458 29.005 29.700 -0.394 0.000 0.750 20 E HN 0.411 nan 8.360 nan 0.000 0.477 21 G N 1.289 110.023 108.800 -0.109 0.000 2.394 21 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 21 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 21 G C 1.666 176.538 174.900 -0.046 0.000 1.165 21 G CA 0.155 45.218 45.100 -0.062 0.000 0.784 21 G HN 0.140 nan 8.290 nan 0.000 0.535 22 R N 0.615 121.083 120.500 -0.054 0.000 2.073 22 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 22 R C 2.514 178.792 176.300 -0.037 0.000 1.134 22 R CA 1.263 57.340 56.100 -0.039 0.000 0.952 22 R CB -0.393 29.883 30.300 -0.040 0.000 0.850 22 R HN 0.299 nan 8.270 nan 0.000 0.433 23 K N 0.346 120.714 120.400 -0.053 0.000 2.209 23 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 23 K C 1.841 178.424 176.600 -0.029 0.000 1.048 23 K CA 1.274 57.535 56.287 -0.044 0.000 0.940 23 K CB 0.016 32.479 32.500 -0.062 0.000 0.729 23 K HN 0.153 nan 8.250 nan 0.000 0.451 24 A N 0.568 123.371 122.820 -0.028 0.000 2.238 24 A HA 0.053 4.373 4.320 -0.000 0.000 0.210 24 A C 0.230 177.814 177.584 0.000 0.000 1.179 24 A CA -0.036 51.995 52.037 -0.009 0.000 0.827 24 A CB -0.044 18.953 19.000 -0.005 0.000 0.856 24 A HN 0.279 nan 8.150 nan 0.000 0.488 25 R N -1.119 119.378 120.500 -0.005 0.000 3.525 25 R HA -0.158 4.182 4.340 -0.000 0.000 0.276 25 R C 0.634 176.940 176.300 0.010 0.000 1.116 25 R CA 0.272 56.373 56.100 0.001 0.000 0.745 25 R CB -2.346 27.956 30.300 0.003 0.000 1.185 25 R HN 0.614 nan 8.270 nan 0.000 0.454 26 G N -0.254 108.553 108.800 0.012 0.000 2.572 26 G HA2 0.229 4.189 3.960 -0.000 0.000 0.261 26 G HA3 0.229 4.189 3.960 -0.000 0.000 0.261 26 G C 1.188 176.103 174.900 0.025 0.000 1.197 26 G CA 0.116 45.233 45.100 0.028 0.000 0.870 26 G HN 0.261 nan 8.290 nan 0.000 0.548 27 T N -2.491 112.085 114.554 0.037 0.000 3.113 27 T HA 0.277 4.627 4.350 -0.000 0.000 0.263 27 T C 1.795 176.511 174.700 0.027 0.000 1.143 27 T CA 1.063 63.180 62.100 0.029 0.000 1.090 27 T CB 0.004 68.892 68.868 0.034 0.000 0.922 27 T HN 2.057 nan 8.240 nan 0.000 0.521 28 G N 0.885 109.705 108.800 0.032 0.000 2.195 28 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.224 28 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.224 28 G C 0.617 175.538 174.900 0.034 0.000 0.990 28 G CA 0.504 45.616 45.100 0.019 0.000 0.639 28 G HN 0.552 nan 8.290 nan 0.000 0.514 29 E N -0.201 120.046 120.200 0.079 0.000 2.051 29 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 29 E C 2.427 179.079 176.600 0.087 0.000 0.991 29 E CA 1.461 57.936 56.400 0.124 0.000 0.799 29 E CB -0.173 29.653 29.700 0.210 0.000 0.748 29 E HN 0.607 nan 8.360 nan 0.000 0.449 30 M N 0.144 119.776 119.600 0.054 0.000 2.159 30 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 30 M C 2.075 178.272 176.300 -0.171 0.000 1.063 30 M CA 1.610 56.768 55.300 -0.237 0.000 1.110 30 M CB -0.039 32.385 32.600 -0.293 0.000 1.374 30 M HN 0.098 nan 8.290 nan 0.000 0.411 31 T N 0.027 114.531 114.554 -0.084 0.000 2.652 31 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 31 T C 1.598 176.254 174.700 -0.074 0.000 1.039 31 T CA 1.817 63.871 62.100 -0.075 0.000 1.153 31 T CB -0.304 68.536 68.868 -0.046 0.000 0.863 31 T HN 0.409 nan 8.240 nan 0.000 0.428 32 Q N 0.454 120.228 119.800 -0.044 0.000 2.181 32 Q HA -0.081 4.259 4.340 -0.000 0.000 0.205 32 Q C 2.046 178.014 176.000 -0.053 0.000 0.980 32 Q CA 1.089 56.874 55.803 -0.030 0.000 0.862 32 Q CB -0.574 28.169 28.738 0.007 0.000 0.905 32 Q HN 0.450 nan 8.270 nan 0.000 0.429 33 L N -0.757 120.414 121.223 -0.085 0.000 2.027 33 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 33 L C 1.816 178.572 176.870 -0.190 0.000 1.074 33 L CA 1.645 56.405 54.840 -0.133 0.000 0.745 33 L CB -0.589 41.351 42.059 -0.198 0.000 0.898 33 L HN 0.330 nan 8.230 nan 0.000 0.433 34 L N -0.340 120.761 121.223 -0.203 0.000 2.083 34 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 34 L C 2.273 179.021 176.870 -0.204 0.000 1.083 34 L CA 1.674 56.375 54.840 -0.231 0.000 0.752 34 L CB -0.711 41.236 42.059 -0.186 0.000 0.899 34 L HN 0.450 nan 8.230 nan 0.000 0.433 35 N N -0.878 117.738 118.700 -0.139 0.000 2.166 35 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 35 N C 1.950 177.398 175.510 -0.103 0.000 1.019 35 N CA 1.237 54.226 53.050 -0.103 0.000 0.856 35 N CB 0.031 38.480 38.487 -0.063 0.000 0.993 35 N HN 0.178 nan 8.380 nan 0.000 0.426 36 S N 0.987 116.620 115.700 -0.112 0.000 2.368 36 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 36 S C 1.855 176.362 174.600 -0.156 0.000 1.030 36 S CA 0.625 58.761 58.200 -0.108 0.000 0.999 36 S CB -0.279 62.863 63.200 -0.098 0.000 0.844 36 S HN 0.203 nan 8.310 nan 0.000 0.459 37 L N 1.442 122.523 121.223 -0.238 0.000 2.012 37 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 37 L C 2.573 179.293 176.870 -0.250 0.000 1.073 37 L CA 1.663 56.301 54.840 -0.336 0.000 0.748 37 L CB -1.087 40.642 42.059 -0.550 0.000 0.891 37 L HN 0.505 nan 8.230 nan 0.000 0.431 38 C N -1.159 118.015 119.300 -0.209 0.000 2.413 38 C HA -0.206 4.254 4.460 -0.000 0.000 0.276 38 C C 2.761 177.791 174.990 0.067 0.000 1.236 38 C CA 1.746 60.714 59.018 -0.083 0.000 1.735 38 C CB -1.091 26.607 27.740 -0.070 0.000 2.031 38 C HN 0.660 nan 8.230 nan 0.000 0.474 39 T N 0.717 115.270 114.554 -0.001 0.000 2.746 39 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 39 T C 2.115 176.815 174.700 -0.000 0.000 1.039 39 T CA 1.670 63.774 62.100 0.007 0.000 1.142 39 T CB -0.530 68.326 68.868 -0.021 0.000 0.866 39 T HN 0.722 nan 8.240 nan 0.000 0.444 40 A N 1.037 123.832 122.820 -0.041 0.000 1.877 40 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 40 A C 2.572 180.164 177.584 0.013 0.000 1.186 40 A CA 1.486 53.492 52.037 -0.050 0.000 0.620 40 A CB -1.077 17.849 19.000 -0.124 0.000 0.822 40 A HN 0.353 nan 8.150 nan 0.000 0.443 41 V N 0.250 120.201 119.914 0.061 0.000 2.332 41 V HA -0.293 3.826 4.120 -0.000 0.000 0.248 41 V C 2.454 178.697 176.094 0.248 0.000 1.055 41 V CA 2.382 64.807 62.300 0.209 0.000 1.038 41 V CB -0.705 31.257 31.823 0.230 0.000 0.651 41 V HN 0.543 nan 8.190 nan 0.000 0.450 42 K N 0.165 120.677 120.400 0.188 0.000 2.057 42 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 42 K C 2.321 178.927 176.600 0.009 0.000 1.049 42 K CA 1.446 57.774 56.287 0.069 0.000 0.931 42 K CB -0.390 32.105 32.500 -0.007 0.000 0.714 42 K HN 0.482 nan 8.250 nan 0.000 0.440 43 A N 1.500 124.321 122.820 0.000 0.000 1.898 43 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 43 A C 2.102 179.648 177.584 -0.063 0.000 1.181 43 A CA 1.185 53.203 52.037 -0.032 0.000 0.620 43 A CB -0.521 18.461 19.000 -0.031 0.000 0.819 43 A HN 0.157 nan 8.150 nan 0.000 0.442 44 I N -0.935 119.595 120.570 -0.066 0.000 2.252 44 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 44 I C 2.827 178.731 176.117 -0.356 0.000 1.102 44 I CA 1.422 62.621 61.300 -0.168 0.000 1.385 44 I CB -0.377 37.556 38.000 -0.112 0.000 1.064 44 I HN 0.403 nan 8.210 nan 0.000 0.414 45 S N 0.385 115.902 115.700 -0.304 0.000 2.353 45 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 45 S C 2.103 176.595 174.600 -0.181 0.000 1.035 45 S CA 2.447 60.464 58.200 -0.306 0.000 1.025 45 S CB -0.376 62.865 63.200 0.068 0.000 0.902 45 S HN 0.419 nan 8.310 nan 0.000 0.440 46 T N 1.862 116.353 114.554 -0.105 0.000 2.759 46 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 46 T C 1.965 176.617 174.700 -0.081 0.000 1.042 46 T CA 1.410 63.465 62.100 -0.075 0.000 1.140 46 T CB -0.630 68.204 68.868 -0.057 0.000 0.864 46 T HN 0.538 nan 8.240 nan 0.000 0.455 47 A N 0.728 123.484 122.820 -0.105 0.000 1.872 47 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 47 A C 2.569 180.093 177.584 -0.100 0.000 1.187 47 A CA 1.066 53.050 52.037 -0.088 0.000 0.614 47 A CB -0.915 18.032 19.000 -0.089 0.000 0.826 47 A HN 0.343 nan 8.150 nan 0.000 0.442 48 V N 0.045 119.854 119.914 -0.175 0.000 2.392 48 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 48 V C 2.441 178.486 176.094 -0.082 0.000 1.059 48 V CA 2.218 64.420 62.300 -0.162 0.000 1.051 48 V CB -0.793 30.839 31.823 -0.319 0.000 0.658 48 V HN 0.450 nan 8.190 nan 0.000 0.455 49 R N 0.024 120.480 120.500 -0.073 0.000 2.323 49 R HA 0.088 4.428 4.340 -0.000 0.000 0.198 49 R C 0.758 177.045 176.300 -0.021 0.000 0.988 49 R CA 0.048 56.129 56.100 -0.032 0.000 1.041 49 R CB -0.322 29.965 30.300 -0.023 0.000 0.926 49 R HN 0.271 nan 8.270 nan 0.000 0.476 50 K N -1.486 118.901 120.400 -0.023 0.000 3.192 50 K HA -0.169 4.151 4.320 -0.000 0.000 0.278 50 K C -0.613 175.991 176.600 0.007 0.000 1.164 50 K CA 0.920 57.205 56.287 -0.003 0.000 0.816 50 K CB -2.403 30.099 32.500 0.003 0.000 1.256 50 K HN 0.342 nan 8.250 nan 0.000 0.497 51 A N 0.190 123.009 122.820 -0.002 0.000 2.492 51 A HA 0.470 4.789 4.320 -0.000 0.000 0.254 51 A C 1.522 179.126 177.584 0.034 0.000 1.091 51 A CA 1.158 53.200 52.037 0.009 0.000 0.768 51 A CB 0.089 19.086 19.000 -0.006 0.000 1.028 51 A HN 1.175 nan 8.150 nan 0.000 0.498 52 G N 1.907 110.748 108.800 0.068 0.000 2.143 52 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.249 52 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.249 52 G C 0.798 175.796 174.900 0.165 0.000 0.981 52 G CA 0.391 45.577 45.100 0.143 0.000 0.665 52 G HN 1.179 nan 8.290 nan 0.000 0.528 53 I N 0.360 120.997 120.570 0.112 0.000 2.567 53 I HA 0.082 4.252 4.170 -0.000 0.000 0.257 53 I C 2.682 178.918 176.117 0.197 0.000 1.184 53 I CA 1.759 63.147 61.300 0.146 0.000 1.451 53 I CB -0.141 37.920 38.000 0.100 0.000 1.089 53 I HN 0.369 nan 8.210 nan 0.000 0.441 54 A N -0.038 122.850 122.820 0.112 0.000 2.019 54 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 54 A C 2.086 179.703 177.584 0.054 0.000 1.164 54 A CA 1.459 53.530 52.037 0.057 0.000 0.644 54 A CB -0.918 18.056 19.000 -0.043 0.000 0.805 54 A HN 0.563 nan 8.150 nan 0.000 0.449 55 H N -0.765 118.355 119.070 0.084 0.000 2.389 55 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 55 H C 1.929 177.290 175.328 0.055 0.000 1.081 55 H CA 1.320 57.402 56.048 0.056 0.000 1.345 55 H CB -0.064 29.717 29.762 0.031 0.000 1.393 55 H HN 0.283 nan 8.280 nan 0.000 0.520 56 L N 0.178 121.516 121.223 0.193 0.000 2.083 56 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 56 L C 1.101 177.918 176.870 -0.089 0.000 1.083 56 L CA 1.491 56.359 54.840 0.047 0.000 0.752 56 L CB -1.014 41.077 42.059 0.054 0.000 0.899 56 L HN 0.296 nan 8.230 nan 0.000 0.433 57 Y N 0.074 120.380 120.300 0.010 0.000 2.596 57 Y HA 0.313 4.863 4.550 -0.000 0.000 0.316 57 Y C 1.562 177.452 175.900 -0.018 0.000 1.156 57 Y CA -0.024 58.073 58.100 -0.005 0.000 1.300 57 Y CB -0.621 37.833 38.460 -0.010 0.000 1.130 57 Y HN 0.310 nan 8.280 nan 0.000 0.518 58 G N 1.129 109.962 108.800 0.055 0.000 2.323 58 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.292 58 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.292 58 G C 1.178 176.074 174.900 -0.006 0.000 1.040 58 G CA 0.701 45.813 45.100 0.020 0.000 0.942 58 G HN 0.675 nan 8.290 nan 0.000 0.506 59 I N -1.002 119.535 120.570 -0.056 0.000 2.493 59 I HA 0.130 4.300 4.170 -0.000 0.000 0.254 59 I C 2.133 178.192 176.117 -0.097 0.000 1.160 59 I CA 1.779 63.021 61.300 -0.097 0.000 1.445 59 I CB 0.049 37.940 38.000 -0.181 0.000 1.086 59 I HN 0.443 nan 8.210 nan 0.000 0.433 60 A N 0.435 123.198 122.820 -0.095 0.000 2.574 60 A HA 0.561 4.881 4.320 -0.000 0.000 0.283 60 A C 0.898 178.484 177.584 0.003 0.000 1.270 60 A CA 0.292 52.309 52.037 -0.034 0.000 0.945 60 A CB -0.573 18.431 19.000 0.007 0.000 1.127 60 A HN 0.619 nan 8.150 nan 0.000 0.522 61 G N -0.284 108.515 108.800 -0.002 0.000 2.512 61 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.240 61 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.240 61 G C 0.120 175.027 174.900 0.013 0.000 1.246 61 G CA 0.091 45.194 45.100 0.006 0.000 0.919 61 G HN 1.488 nan 8.290 nan 0.000 0.577 62 S N -0.626 115.080 115.700 0.011 0.000 2.524 62 S HA 0.709 5.179 4.470 -0.000 0.000 0.227 62 S C 0.406 175.012 174.600 0.010 0.000 1.304 62 S CA 0.826 59.032 58.200 0.009 0.000 1.185 62 S CB 0.785 63.985 63.200 -0.001 0.000 1.104 62 S HN 1.298 nan 8.310 nan 0.000 0.475 63 T N 3.203 117.767 114.554 0.017 0.000 3.200 63 T HA 0.082 4.431 4.350 -0.000 0.000 0.259 63 T C 1.400 176.108 174.700 0.014 0.000 0.855 63 T CA -0.085 62.023 62.100 0.013 0.000 0.865 63 T CB -0.407 68.470 68.868 0.014 0.000 1.270 63 T HN 0.503 nan 8.240 nan 0.000 0.563 64 N N 1.989 120.702 118.700 0.022 0.000 1.997 64 N HA -0.089 4.651 4.740 -0.000 0.000 0.198 64 N C 0.414 175.926 175.510 0.003 0.000 1.070 64 N CA 1.372 54.431 53.050 0.015 0.000 0.864 64 N CB -0.411 38.089 38.487 0.022 0.000 1.066 64 N HN 0.086 nan 8.380 nan 0.000 0.425 65 V N 1.429 121.344 119.914 0.001 0.000 2.434 65 V HA -0.047 4.072 4.120 -0.000 0.000 0.281 65 V C 1.559 177.651 176.094 -0.004 0.000 1.005 65 V CA 0.841 63.138 62.300 -0.005 0.000 1.089 65 V CB 0.161 31.979 31.823 -0.008 0.000 0.978 65 V HN 0.667 nan 8.190 nan 0.000 0.474 66 T N 1.844 116.395 114.554 -0.005 0.000 3.007 66 T HA 0.071 4.421 4.350 -0.000 0.000 0.270 66 T C 1.040 175.737 174.700 -0.006 0.000 1.107 66 T CA 0.810 62.907 62.100 -0.004 0.000 1.118 66 T CB 0.120 68.985 68.868 -0.004 0.000 0.889 66 T HN 0.772 nan 8.240 nan 0.000 0.506 67 G N 0.494 109.290 108.800 -0.007 0.000 3.356 67 G HA2 0.526 4.486 3.960 -0.000 0.000 0.178 67 G HA3 0.526 4.486 3.960 -0.000 0.000 0.178 67 G C -1.626 173.268 174.900 -0.010 0.000 1.130 67 G CA -0.626 44.469 45.100 -0.008 0.000 0.800 67 G HN 0.267 nan 8.290 nan 0.000 0.669 68 D N 1.228 121.621 120.400 -0.011 0.000 2.456 68 D HA 0.357 4.997 4.640 -0.000 0.000 0.287 68 D C -0.575 175.716 176.300 -0.014 0.000 1.186 68 D CA -0.210 53.781 54.000 -0.014 0.000 0.916 68 D CB 1.281 42.072 40.800 -0.014 0.000 1.029 68 D HN -0.048 nan 8.370 nan 0.000 0.498 69 Q N 1.333 121.124 119.800 -0.015 0.000 2.430 69 Q HA 0.459 4.799 4.340 -0.000 0.000 0.245 69 Q C -0.569 175.420 176.000 -0.017 0.000 1.021 69 Q CA -0.457 55.337 55.803 -0.015 0.000 0.867 69 Q CB 1.983 30.712 28.738 -0.015 0.000 1.210 69 Q HN 0.156 nan 8.270 nan 0.000 0.487 70 V N 2.089 121.993 119.914 -0.017 0.000 2.971 70 V HA 0.558 4.678 4.120 -0.000 0.000 0.309 70 V C -0.667 175.420 176.094 -0.012 0.000 1.130 70 V CA -0.912 61.377 62.300 -0.017 0.000 0.964 70 V CB 2.918 34.726 31.823 -0.024 0.000 1.029 70 V HN 0.542 nan 8.190 nan 0.000 0.427 71 K N 2.220 122.615 120.400 -0.009 0.000 2.513 71 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 71 K C -1.188 175.412 176.600 -0.001 0.000 0.939 71 K CA -0.931 55.352 56.287 -0.005 0.000 0.793 71 K CB 2.835 35.331 32.500 -0.006 0.000 1.241 71 K HN 0.529 nan 8.250 nan 0.000 0.431 72 K N 1.798 122.199 120.400 0.002 0.000 2.355 72 K HA 0.020 4.340 4.320 -0.000 0.000 0.270 72 K C 1.099 177.702 176.600 0.005 0.000 1.003 72 K CA -0.416 55.875 56.287 0.006 0.000 0.957 72 K CB 0.468 32.973 32.500 0.009 0.000 0.939 72 K HN 0.364 nan 8.250 nan 0.000 0.482 73 L N 3.353 124.579 121.223 0.006 0.000 2.013 73 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 73 L C 1.654 178.526 176.870 0.004 0.000 1.073 73 L CA 2.105 56.944 54.840 -0.002 0.000 0.753 73 L CB -0.635 41.422 42.059 -0.005 0.000 0.890 73 L HN 0.844 nan 8.230 nan 0.000 0.432 74 D N -1.579 118.831 120.400 0.016 0.000 2.117 74 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 74 D C 2.107 178.424 176.300 0.028 0.000 0.987 74 D CA 1.603 55.620 54.000 0.028 0.000 0.829 74 D CB -1.049 39.769 40.800 0.030 0.000 0.961 74 D HN 0.269 nan 8.370 nan 0.000 0.460 75 V N 0.556 120.481 119.914 0.018 0.000 2.295 75 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 75 V C 2.545 178.649 176.094 0.017 0.000 1.049 75 V CA 1.480 63.790 62.300 0.017 0.000 1.024 75 V CB -0.642 31.187 31.823 0.009 0.000 0.648 75 V HN 0.179 nan 8.190 nan 0.000 0.447 76 L N 0.162 121.389 121.223 0.008 0.000 2.046 76 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 76 L C 2.462 179.333 176.870 0.003 0.000 1.077 76 L CA 2.203 57.043 54.840 -0.001 0.000 0.747 76 L CB -0.821 41.231 42.059 -0.012 0.000 0.896 76 L HN 0.278 nan 8.230 nan 0.000 0.432 77 S N 0.039 115.745 115.700 0.010 0.000 2.356 77 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 77 S C 1.828 176.460 174.600 0.052 0.000 1.032 77 S CA 1.540 59.753 58.200 0.022 0.000 1.005 77 S CB -0.701 62.525 63.200 0.044 0.000 0.867 77 S HN 0.642 nan 8.310 nan 0.000 0.449 78 N N 1.589 120.337 118.700 0.080 0.000 2.104 78 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 78 N C 1.102 176.665 175.510 0.089 0.000 1.024 78 N CA 1.638 54.767 53.050 0.132 0.000 0.853 78 N CB -0.305 38.243 38.487 0.101 0.000 1.008 78 N HN 0.227 nan 8.380 nan 0.000 0.424 79 D N -0.117 120.308 120.400 0.042 0.000 2.144 79 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 79 D C 2.010 178.306 176.300 -0.005 0.000 0.978 79 D CA 0.532 54.543 54.000 0.019 0.000 0.833 79 D CB -0.210 40.594 40.800 0.006 0.000 0.961 79 D HN 0.343 nan 8.370 nan 0.000 0.470 80 L N 0.336 121.549 121.223 -0.016 0.000 2.027 80 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 80 L C 2.550 179.370 176.870 -0.083 0.000 1.074 80 L CA 0.688 55.502 54.840 -0.042 0.000 0.745 80 L CB -0.334 41.702 42.059 -0.039 0.000 0.898 80 L HN -0.064 nan 8.230 nan 0.000 0.433 81 V N -0.105 119.738 119.914 -0.119 0.000 2.261 81 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 81 V C 2.431 178.375 176.094 -0.250 0.000 1.047 81 V CA 1.490 63.616 62.300 -0.290 0.000 1.015 81 V CB -0.436 31.038 31.823 -0.582 0.000 0.642 81 V HN 0.256 nan 8.190 nan 0.000 0.446 82 I N 0.682 121.197 120.570 -0.093 0.000 2.118 82 I HA -0.252 3.918 4.170 -0.000 0.000 0.241 82 I C 2.401 178.491 176.117 -0.046 0.000 1.070 82 I CA 1.832 63.128 61.300 -0.006 0.000 1.327 82 I CB -1.529 36.514 38.000 0.071 0.000 1.034 82 I HN 0.438 nan 8.210 nan 0.000 0.405 83 N N 0.650 119.323 118.700 -0.045 0.000 2.106 83 N HA -0.110 4.629 4.740 -0.000 0.000 0.188 83 N C 2.037 177.510 175.510 -0.061 0.000 1.029 83 N CA 1.188 54.210 53.050 -0.047 0.000 0.848 83 N CB -0.166 38.301 38.487 -0.033 0.000 1.007 83 N HN 0.169 nan 8.380 nan 0.000 0.423 84 V N 2.413 122.281 119.914 -0.076 0.000 2.287 84 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 84 V C 2.517 178.556 176.094 -0.091 0.000 1.053 84 V CA 1.284 63.536 62.300 -0.079 0.000 1.027 84 V CB -0.533 31.232 31.823 -0.098 0.000 0.646 84 V HN 0.252 nan 8.190 nan 0.000 0.447 85 L N -0.659 120.486 121.223 -0.131 0.000 2.046 85 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 85 L C 2.609 179.428 176.870 -0.085 0.000 1.077 85 L CA 1.734 56.500 54.840 -0.123 0.000 0.747 85 L CB -0.613 41.349 42.059 -0.163 0.000 0.896 85 L HN 0.296 nan 8.230 nan 0.000 0.432 86 K N -0.269 120.074 120.400 -0.095 0.000 2.097 86 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 86 K C 1.984 178.449 176.600 -0.224 0.000 1.049 86 K CA 1.429 57.630 56.287 -0.143 0.000 0.933 86 K CB -0.096 32.326 32.500 -0.129 0.000 0.717 86 K HN 0.126 nan 8.250 nan 0.000 0.442 87 S N 0.599 116.231 115.700 -0.113 0.000 2.603 87 S HA -0.055 4.415 4.470 -0.000 0.000 0.229 87 S C 1.635 176.357 174.600 0.204 0.000 0.972 87 S CA 0.964 59.165 58.200 0.002 0.000 0.935 87 S CB -0.067 63.164 63.200 0.051 0.000 0.769 87 S HN 0.382 nan 8.310 nan 0.000 0.536 88 S N 0.401 116.167 115.700 0.110 0.000 2.524 88 S HA 0.133 4.603 4.470 -0.000 0.000 0.216 88 S C 0.610 175.416 174.600 0.343 0.000 0.987 88 S CA -0.268 58.042 58.200 0.183 0.000 0.909 88 S CB -0.728 62.502 63.200 0.050 0.000 0.781 88 S HN 0.324 nan 8.310 nan 0.000 0.521 89 F N 0.314 120.266 119.950 0.004 0.000 3.093 89 F HA -0.266 4.261 4.527 -0.000 0.000 0.287 89 F C 1.262 177.085 175.800 0.037 0.000 0.882 89 F CA 0.325 58.334 58.000 0.016 0.000 1.063 89 F CB -1.756 37.250 39.000 0.010 0.000 1.097 89 F HN 0.447 nan 8.300 nan 0.000 0.604 90 A N -1.426 121.487 122.820 0.156 0.000 2.419 90 A HA 0.438 4.758 4.320 -0.000 0.000 0.233 90 A C 1.021 178.726 177.584 0.202 0.000 1.217 90 A CA 0.769 52.921 52.037 0.190 0.000 0.944 90 A CB 0.212 19.320 19.000 0.180 0.000 1.025 90 A HN 0.395 nan 8.150 nan 0.000 0.524 91 T N -3.832 110.787 114.554 0.108 0.000 2.932 91 T HA 0.458 4.808 4.350 -0.000 0.000 0.289 91 T C 0.678 175.406 174.700 0.046 0.000 1.039 91 T CA -0.049 62.113 62.100 0.103 0.000 1.024 91 T CB 1.442 70.360 68.868 0.083 0.000 1.090 91 T HN 0.662 nan 8.240 nan 0.000 0.496 92 C N 0.185 119.515 119.300 0.050 0.000 3.095 92 C HA 0.644 5.104 4.460 -0.000 0.000 0.472 92 C C 0.038 175.046 174.990 0.030 0.000 1.348 92 C CA -0.387 58.645 59.018 0.022 0.000 2.206 92 C CB -0.605 27.140 27.740 0.009 0.000 3.088 92 C HN 0.654 nan 8.230 nan 0.000 0.599 93 V N 2.393 122.341 119.914 0.056 0.000 2.577 93 V HA 0.559 4.679 4.120 -0.000 0.000 0.303 93 V C -0.874 175.281 176.094 0.101 0.000 1.042 93 V CA -0.160 62.177 62.300 0.061 0.000 0.872 93 V CB 1.773 33.625 31.823 0.048 0.000 0.998 93 V HN 0.398 nan 8.190 nan 0.000 0.423 94 L N 4.850 126.134 121.223 0.101 0.000 2.365 94 L HA 0.742 5.082 4.340 -0.000 0.000 0.273 94 L C -0.881 176.033 176.870 0.074 0.000 1.000 94 L CA -0.893 54.046 54.840 0.166 0.000 0.819 94 L CB 2.285 44.483 42.059 0.231 0.000 1.284 94 L HN 0.348 nan 8.230 nan 0.000 0.418 95 V N 1.797 121.719 119.914 0.014 0.000 2.376 95 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 95 V C -0.181 175.587 176.094 -0.544 0.000 1.015 95 V CA -0.297 61.913 62.300 -0.150 0.000 0.834 95 V CB 1.705 33.501 31.823 -0.044 0.000 1.001 95 V HN 0.800 nan 8.190 nan 0.000 0.428 96 S N 2.587 117.930 115.700 -0.595 0.000 2.532 96 S HA 0.361 4.831 4.470 -0.000 0.000 0.301 96 S C 0.867 175.096 174.600 -0.617 0.000 1.083 96 S CA -0.512 57.119 58.200 -0.948 0.000 1.025 96 S CB 1.940 64.729 63.200 -0.685 0.000 1.056 96 S HN 0.883 nan 8.310 nan 0.000 0.494 97 E N 1.665 121.331 120.200 -0.890 0.000 2.268 97 E HA -0.112 4.237 4.350 -0.000 0.000 0.195 97 E C 0.554 177.013 176.600 -0.236 0.000 0.995 97 E CA 0.923 56.958 56.400 -0.609 0.000 0.836 97 E CB 0.124 29.493 29.700 -0.550 0.000 0.763 97 E HN 0.637 nan 8.360 nan 0.000 0.491 98 E N 0.784 120.855 120.200 -0.215 0.000 2.481 98 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 98 E C -0.504 176.048 176.600 -0.080 0.000 1.047 98 E CA 0.486 56.819 56.400 -0.112 0.000 0.867 98 E CB 0.110 29.772 29.700 -0.064 0.000 0.858 98 E HN 0.279 nan 8.360 nan 0.000 0.513 99 D N 0.215 120.577 120.400 -0.063 0.000 2.502 99 D HA 0.069 4.709 4.640 -0.000 0.000 0.249 99 D C 1.018 177.367 176.300 0.083 0.000 1.092 99 D CA -0.405 53.592 54.000 -0.006 0.000 0.839 99 D CB 1.598 42.396 40.800 -0.003 0.000 1.264 99 D HN -0.151 nan 8.370 nan 0.000 0.511 100 K N 1.176 121.601 120.400 0.041 0.000 2.103 100 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 100 K C -0.102 176.637 176.600 0.232 0.000 1.048 100 K CA 0.796 57.140 56.287 0.095 0.000 0.930 100 K CB -0.181 32.328 32.500 0.015 0.000 0.716 100 K HN 0.219 nan 8.250 nan 0.000 0.444 101 N N 0.233 119.006 118.700 0.122 0.000 2.404 101 N HA 0.399 5.139 4.740 -0.000 0.000 0.297 101 N C -1.340 174.196 175.510 0.042 0.000 1.163 101 N CA -0.501 52.595 53.050 0.076 0.000 0.864 101 N CB 1.714 40.225 38.487 0.041 0.000 1.247 101 N HN 0.325 nan 8.380 nan 0.000 0.510 102 A N 0.725 123.549 122.820 0.008 0.000 2.425 102 A HA 0.331 4.651 4.320 -0.000 0.000 0.242 102 A C -0.137 177.452 177.584 0.009 0.000 1.077 102 A CA -0.082 51.951 52.037 -0.007 0.000 0.781 102 A CB -0.197 18.795 19.000 -0.014 0.000 1.020 102 A HN 0.648 nan 8.150 nan 0.000 0.494 103 I N 2.942 123.523 120.570 0.018 0.000 2.304 103 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 103 I C -0.587 175.545 176.117 0.025 0.000 1.018 103 I CA -0.373 60.942 61.300 0.026 0.000 1.260 103 I CB 0.877 38.904 38.000 0.045 0.000 1.390 103 I HN 0.365 nan 8.210 nan 0.000 0.475 104 I N 7.673 128.251 120.570 0.013 0.000 2.304 104 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 104 I C 0.400 176.516 176.117 -0.002 0.000 1.018 104 I CA -0.576 60.729 61.300 0.007 0.000 1.260 104 I CB 0.974 38.975 38.000 0.002 0.000 1.390 104 I HN 0.142 nan 8.210 nan 0.000 0.475 105 V N 6.643 126.554 119.914 -0.007 0.000 2.740 105 V HA -0.016 4.104 4.120 -0.000 0.000 0.303 105 V C 0.725 176.796 176.094 -0.038 0.000 1.054 105 V CA -0.555 61.726 62.300 -0.031 0.000 1.106 105 V CB 0.139 31.934 31.823 -0.046 0.000 0.957 105 V HN 0.673 nan 8.190 nan 0.000 0.486 106 E N 5.924 126.092 120.200 -0.052 0.000 2.436 106 E HA 0.045 4.395 4.350 -0.000 0.000 0.262 106 E C -1.788 174.788 176.600 -0.041 0.000 1.063 106 E CA -0.907 55.468 56.400 -0.043 0.000 0.944 106 E CB -0.175 29.495 29.700 -0.050 0.000 0.950 106 E HN 0.404 nan 8.360 nan 0.000 0.444 107 P HA -0.220 nan 4.420 nan 0.000 0.216 107 P C 0.771 178.079 177.300 0.012 0.000 1.150 107 P CA 1.443 64.542 63.100 -0.002 0.000 0.837 107 P CB 0.075 31.777 31.700 0.005 0.000 0.786 108 E N 0.602 120.809 120.200 0.012 0.000 2.267 108 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 108 E C 0.972 177.618 176.600 0.076 0.000 0.998 108 E CA 1.155 57.590 56.400 0.059 0.000 0.830 108 E CB -0.576 29.159 29.700 0.057 0.000 0.751 108 E HN 0.281 nan 8.360 nan 0.000 0.491 109 K N 0.455 120.783 120.400 -0.119 0.000 2.469 109 K HA 0.202 4.522 4.320 -0.000 0.000 0.204 109 K C -0.001 176.480 176.600 -0.198 0.000 1.047 109 K CA -0.436 55.582 56.287 -0.447 0.000 1.072 109 K CB 0.797 32.779 32.500 -0.863 0.000 0.863 109 K HN -0.081 nan 8.250 nan 0.000 0.530 110 R N 1.265 121.735 120.500 -0.049 0.000 2.489 110 R HA 0.151 4.491 4.340 -0.000 0.000 0.287 110 R C -0.074 176.248 176.300 0.036 0.000 1.053 110 R CA 0.206 56.299 56.100 -0.011 0.000 1.036 110 R CB 0.493 30.791 30.300 -0.003 0.000 0.966 110 R HN 0.225 nan 8.270 nan 0.000 0.432 111 G N 1.713 110.536 108.800 0.037 0.000 3.042 111 G HA2 0.183 4.143 3.960 -0.000 0.000 0.278 111 G HA3 0.183 4.143 3.960 -0.000 0.000 0.278 111 G C -0.391 174.508 174.900 -0.001 0.000 1.371 111 G CA -0.666 44.469 45.100 0.058 0.000 1.009 111 G HN 0.687 nan 8.290 nan 0.000 0.523 112 K N -1.469 118.879 120.400 -0.087 0.000 2.444 112 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 112 K C -0.641 175.738 176.600 -0.369 0.000 1.024 112 K CA 0.170 56.302 56.287 -0.258 0.000 1.077 112 K CB -0.019 32.244 32.500 -0.395 0.000 0.833 112 K HN 0.329 nan 8.250 nan 0.000 0.517 113 Y N 0.854 121.178 120.300 0.039 0.000 2.352 113 Y HA 0.351 4.901 4.550 -0.000 0.000 0.326 113 Y C -0.050 175.891 175.900 0.069 0.000 1.166 113 Y CA -1.215 56.917 58.100 0.053 0.000 1.182 113 Y CB 1.715 40.197 38.460 0.037 0.000 1.216 113 Y HN -0.304 nan 8.280 nan 0.000 0.474 114 V N 3.784 123.866 119.914 0.280 0.000 2.417 114 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 114 V C -0.715 175.543 176.094 0.274 0.000 1.024 114 V CA -0.863 61.579 62.300 0.236 0.000 0.861 114 V CB 1.390 33.349 31.823 0.226 0.000 0.985 114 V HN 0.499 nan 8.190 nan 0.000 0.436 115 V N 3.882 123.943 119.914 0.244 0.000 2.444 115 V HA 0.398 4.518 4.120 -0.000 0.000 0.294 115 V C -0.248 176.057 176.094 0.353 0.000 1.022 115 V CA -0.443 62.019 62.300 0.270 0.000 0.850 115 V CB 1.681 33.632 31.823 0.215 0.000 0.992 115 V HN 0.972 nan 8.190 nan 0.000 0.426 116 C N 6.435 125.938 119.300 0.339 0.000 2.329 116 C HA 0.908 5.368 4.460 -0.000 0.000 0.329 116 C C -0.273 174.947 174.990 0.384 0.000 1.275 116 C CA -0.786 58.405 59.018 0.289 0.000 1.726 116 C CB -0.224 27.698 27.740 0.304 0.000 2.291 116 C HN 0.860 nan 8.230 nan 0.000 0.514 117 F N 0.384 120.417 119.950 0.138 0.000 2.678 117 F HA 0.587 5.114 4.527 -0.000 0.000 0.308 117 F C -1.185 174.591 175.800 -0.040 0.000 1.118 117 F CA -1.036 57.039 58.000 0.125 0.000 0.959 117 F CB 1.012 40.087 39.000 0.123 0.000 1.305 117 F HN 0.335 nan 8.300 nan 0.000 0.443 118 D N 3.993 124.526 120.400 0.222 0.000 2.427 118 D HA 0.344 4.984 4.640 -0.000 0.000 0.226 118 D C -1.782 174.685 176.300 0.279 0.000 1.076 118 D CA -2.474 51.581 54.000 0.093 0.000 0.849 118 D CB 2.071 42.988 40.800 0.194 0.000 1.052 118 D HN 0.337 nan 8.370 nan 0.000 0.515 119 P HA -0.085 nan 4.420 nan 0.000 0.216 119 P C 0.368 177.802 177.300 0.224 0.000 1.150 119 P CA 0.417 63.712 63.100 0.324 0.000 0.837 119 P CB 0.846 32.730 31.700 0.307 0.000 0.786 120 L N 0.047 121.372 121.223 0.170 0.000 2.563 120 L HA 0.410 4.750 4.340 -0.000 0.000 0.259 120 L C -1.284 175.662 176.870 0.127 0.000 1.034 120 L CA -0.866 54.071 54.840 0.163 0.000 0.899 120 L CB 1.082 43.210 42.059 0.115 0.000 1.159 120 L HN -0.312 nan 8.230 nan 0.000 0.456 121 D N 2.949 123.426 120.400 0.129 0.000 2.302 121 D HA 0.599 5.239 4.640 -0.000 0.000 0.248 121 D C 1.013 177.353 176.300 0.065 0.000 1.094 121 D CA 1.322 55.374 54.000 0.087 0.000 0.897 121 D CB 1.237 42.075 40.800 0.063 0.000 1.200 121 D HN 0.833 nan 8.370 nan 0.000 0.429 122 G N 2.329 111.161 108.800 0.054 0.000 2.167 122 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.194 122 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.194 122 G C 1.045 175.977 174.900 0.053 0.000 1.027 122 G CA 0.630 45.756 45.100 0.043 0.000 0.717 122 G HN 0.735 nan 8.290 nan 0.000 0.501 123 S N -0.079 115.656 115.700 0.059 0.000 2.407 123 S HA -0.217 4.253 4.470 -0.000 0.000 0.235 123 S C 2.597 177.228 174.600 0.052 0.000 1.036 123 S CA 2.306 60.538 58.200 0.054 0.000 1.013 123 S CB -0.585 62.645 63.200 0.051 0.000 0.820 123 S HN 1.943 nan 8.310 nan 0.000 0.476 124 S N 1.832 117.568 115.700 0.059 0.000 2.481 124 S HA 0.074 4.544 4.470 -0.000 0.000 0.231 124 S C 1.409 176.039 174.600 0.051 0.000 0.996 124 S CA 0.552 58.789 58.200 0.061 0.000 0.942 124 S CB -0.454 62.794 63.200 0.080 0.000 0.768 124 S HN 0.560 nan 8.310 nan 0.000 0.520 125 N N 0.828 119.555 118.700 0.044 0.000 2.236 125 N HA 0.351 5.091 4.740 -0.000 0.000 0.196 125 N C 1.280 176.812 175.510 0.038 0.000 1.114 125 N CA 0.121 53.193 53.050 0.037 0.000 0.859 125 N CB -0.030 38.472 38.487 0.026 0.000 0.982 125 N HN 0.442 nan 8.380 nan 0.000 0.493 126 I N 1.342 121.936 120.570 0.041 0.000 2.076 126 I HA -0.279 3.891 4.170 -0.000 0.000 0.237 126 I C 1.360 177.498 176.117 0.034 0.000 1.059 126 I CA 1.400 62.723 61.300 0.039 0.000 1.317 126 I CB -0.172 37.851 38.000 0.038 0.000 1.037 126 I HN -0.049 nan 8.210 nan 0.000 0.398 127 D N 0.391 120.812 120.400 0.034 0.000 2.309 127 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 127 D C 1.761 178.079 176.300 0.030 0.000 0.968 127 D CA 1.169 55.189 54.000 0.033 0.000 0.882 127 D CB -0.270 40.550 40.800 0.033 0.000 0.918 127 D HN 0.539 nan 8.370 nan 0.000 0.503 128 C N -0.692 118.626 119.300 0.030 0.000 2.780 128 C HA 0.446 4.906 4.460 -0.000 0.000 0.287 128 C C 1.349 176.355 174.990 0.025 0.000 1.288 128 C CA -0.641 58.393 59.018 0.027 0.000 1.713 128 C CB -1.302 26.455 27.740 0.028 0.000 1.955 128 C HN 0.322 nan 8.230 nan 0.000 0.613 129 L N -0.710 120.529 121.223 0.027 0.000 4.179 129 L HA -0.162 4.177 4.340 -0.000 0.000 0.418 129 L C 0.381 177.269 176.870 0.030 0.000 1.168 129 L CA -0.022 54.834 54.840 0.027 0.000 0.972 129 L CB -2.340 39.731 42.059 0.021 0.000 2.005 129 L HN 0.425 nan 8.230 nan 0.000 0.935 130 V N 0.029 119.961 119.914 0.030 0.000 2.834 130 V HA 0.181 4.301 4.120 -0.000 0.000 0.301 130 V C 1.308 177.422 176.094 0.033 0.000 1.066 130 V CA 0.055 62.370 62.300 0.026 0.000 1.052 130 V CB 1.768 33.602 31.823 0.018 0.000 1.021 130 V HN 0.342 nan 8.190 nan 0.000 0.480 131 S N 4.600 120.316 115.700 0.026 0.000 2.593 131 S HA 0.213 4.683 4.470 -0.000 0.000 0.300 131 S C -0.101 174.521 174.600 0.036 0.000 1.267 131 S CA 0.199 58.420 58.200 0.034 0.000 1.065 131 S CB -0.386 62.815 63.200 0.002 0.000 0.807 131 S HN 0.589 nan 8.310 nan 0.000 0.499 132 I N -1.118 119.508 120.570 0.094 0.000 3.343 132 I HA 1.048 5.218 4.170 -0.000 0.000 0.315 132 I C 0.170 176.383 176.117 0.160 0.000 1.153 132 I CA -1.230 60.139 61.300 0.114 0.000 0.952 132 I CB 2.048 40.137 38.000 0.148 0.000 1.287 132 I HN 0.671 nan 8.210 nan 0.000 0.472 133 G N 0.246 109.134 108.800 0.147 0.000 2.548 133 G HA2 0.583 4.543 3.960 -0.000 0.000 0.301 133 G HA3 0.583 4.543 3.960 -0.000 0.000 0.301 133 G C -1.755 173.244 174.900 0.164 0.000 1.349 133 G CA -0.510 44.590 45.100 0.000 0.000 0.792 133 G HN 0.666 nan 8.290 nan 0.000 0.481 134 T N 0.709 115.329 114.554 0.110 0.000 2.824 134 T HA 0.647 4.997 4.350 -0.000 0.000 0.282 134 T C -0.290 174.557 174.700 0.244 0.000 0.993 134 T CA -0.117 62.127 62.100 0.240 0.000 0.967 134 T CB 1.125 70.179 68.868 0.309 0.000 0.960 134 T HN 0.438 nan 8.240 nan 0.000 0.441 135 I N 4.041 124.768 120.570 0.262 0.000 2.530 135 I HA 0.727 4.897 4.170 -0.000 0.000 0.297 135 I C -0.836 175.473 176.117 0.319 0.000 1.011 135 I CA -1.176 60.246 61.300 0.204 0.000 1.107 135 I CB 1.588 39.668 38.000 0.135 0.000 1.285 135 I HN 0.653 nan 8.210 nan 0.000 0.436 136 F N 2.300 122.337 119.950 0.145 0.000 2.631 136 F HA 0.929 5.456 4.527 -0.000 0.000 0.308 136 F C -0.544 175.276 175.800 0.033 0.000 1.097 136 F CA -0.911 57.164 58.000 0.126 0.000 0.952 136 F CB 1.624 40.657 39.000 0.056 0.000 1.307 136 F HN 0.447 nan 8.300 nan 0.000 0.450 137 G N 2.129 111.040 108.800 0.186 0.000 2.701 137 G HA2 0.678 4.638 3.960 -0.000 0.000 0.300 137 G HA3 0.678 4.638 3.960 -0.000 0.000 0.300 137 G C -1.987 172.865 174.900 -0.080 0.000 1.410 137 G CA -0.924 44.132 45.100 -0.074 0.000 1.014 137 G HN 0.803 nan 8.290 nan 0.000 0.509 138 I N 1.401 121.823 120.570 -0.247 0.000 2.436 138 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 138 I C -0.997 174.939 176.117 -0.302 0.000 1.010 138 I CA -0.824 60.374 61.300 -0.168 0.000 1.098 138 I CB 1.896 39.841 38.000 -0.092 0.000 1.266 138 I HN 0.385 nan 8.210 nan 0.000 0.434 139 Y N 3.857 124.235 120.300 0.129 0.000 2.598 139 Y HA 0.624 5.174 4.550 -0.000 0.000 0.340 139 Y C 0.036 176.073 175.900 0.229 0.000 1.038 139 Y CA -0.932 57.245 58.100 0.128 0.000 1.100 139 Y CB 1.549 40.053 38.460 0.072 0.000 1.281 139 Y HN 0.434 nan 8.280 nan 0.000 0.488 140 R N 1.438 122.129 120.500 0.318 0.000 2.532 140 R HA 0.337 4.677 4.340 -0.000 0.000 0.295 140 R C -0.742 175.571 176.300 0.022 0.000 0.968 140 R CA -0.953 55.192 56.100 0.075 0.000 0.916 140 R CB 0.936 31.262 30.300 0.043 0.000 1.124 140 R HN 0.677 nan 8.270 nan 0.000 0.463 141 K N 3.195 123.549 120.400 -0.078 0.000 2.395 141 K HA -0.022 4.298 4.320 -0.000 0.000 0.283 141 K C -0.868 175.706 176.600 -0.044 0.000 1.068 141 K CA 0.244 56.502 56.287 -0.048 0.000 1.039 141 K CB 0.243 32.703 32.500 -0.067 0.000 0.924 141 K HN 0.496 nan 8.250 nan 0.000 0.468 142 N N 2.627 121.310 118.700 -0.029 0.000 3.229 142 N HA 0.121 4.861 4.740 -0.000 0.000 0.275 142 N C -1.388 174.104 175.510 -0.030 0.000 1.225 142 N CA -0.098 52.937 53.050 -0.025 0.000 1.119 142 N CB 1.160 39.634 38.487 -0.022 0.000 1.392 142 N HN 0.525 nan 8.380 nan 0.000 0.520 143 S N -1.119 114.563 115.700 -0.030 0.000 2.683 143 S HA 0.301 4.771 4.470 -0.000 0.000 0.264 143 S C -0.112 174.473 174.600 -0.025 0.000 1.066 143 S CA -0.303 57.881 58.200 -0.026 0.000 0.846 143 S CB -0.047 63.136 63.200 -0.028 0.000 1.114 143 S HN 0.345 nan 8.310 nan 0.000 0.476 144 T N -1.209 113.333 114.554 -0.021 0.000 3.016 144 T HA 0.351 4.701 4.350 -0.000 0.000 0.271 144 T C -0.075 174.616 174.700 -0.016 0.000 0.968 144 T CA -0.218 61.870 62.100 -0.018 0.000 0.891 144 T CB -0.254 68.605 68.868 -0.015 0.000 1.149 144 T HN 0.476 nan 8.240 nan 0.000 0.524 145 D N 2.356 122.746 120.400 -0.017 0.000 2.371 145 D HA 0.085 4.725 4.640 -0.000 0.000 0.242 145 D C 0.286 176.577 176.300 -0.014 0.000 1.218 145 D CA -0.185 53.806 54.000 -0.014 0.000 0.945 145 D CB 0.693 41.484 40.800 -0.015 0.000 1.137 145 D HN 0.408 nan 8.370 nan 0.000 0.464 146 E N 1.525 121.718 120.200 -0.012 0.000 2.452 146 E HA 0.013 4.362 4.350 -0.000 0.000 0.261 146 E C -2.080 174.513 176.600 -0.011 0.000 0.987 146 E CA -1.226 55.168 56.400 -0.010 0.000 0.926 146 E CB 0.487 30.183 29.700 -0.008 0.000 0.934 146 E HN 0.098 nan 8.360 nan 0.000 0.452 147 P HA -0.039 nan 4.420 nan 0.000 0.265 147 P C -0.957 176.338 177.300 -0.008 0.000 1.193 147 P CA 0.159 63.254 63.100 -0.009 0.000 0.765 147 P CB 0.888 32.584 31.700 -0.006 0.000 0.823 148 S N 0.591 116.286 115.700 -0.010 0.000 2.661 148 S HA 0.215 4.685 4.470 -0.000 0.000 0.268 148 S C 0.931 175.522 174.600 -0.015 0.000 1.162 148 S CA -0.799 57.395 58.200 -0.010 0.000 0.817 148 S CB 1.054 64.247 63.200 -0.013 0.000 1.141 148 S HN 0.359 nan 8.310 nan 0.000 0.477 149 E N 0.861 121.051 120.200 -0.017 0.000 2.114 149 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 149 E C 1.546 178.123 176.600 -0.040 0.000 1.008 149 E CA 1.606 57.990 56.400 -0.027 0.000 0.810 149 E CB -0.314 29.370 29.700 -0.028 0.000 0.739 149 E HN 0.539 nan 8.360 nan 0.000 0.456 150 K N 0.602 120.979 120.400 -0.038 0.000 2.127 150 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 150 K C 1.601 178.160 176.600 -0.067 0.000 1.047 150 K CA 1.422 57.679 56.287 -0.050 0.000 0.927 150 K CB -0.111 32.365 32.500 -0.040 0.000 0.716 150 K HN 0.140 nan 8.250 nan 0.000 0.450 151 D N 0.310 120.678 120.400 -0.053 0.000 2.309 151 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 151 D C 1.493 177.740 176.300 -0.087 0.000 0.968 151 D CA 0.915 54.880 54.000 -0.059 0.000 0.882 151 D CB 0.099 40.883 40.800 -0.027 0.000 0.918 151 D HN 0.281 nan 8.370 nan 0.000 0.503 152 A N 0.005 122.777 122.820 -0.080 0.000 2.147 152 A HA 0.121 4.441 4.320 -0.000 0.000 0.211 152 A C 1.527 179.000 177.584 -0.184 0.000 1.160 152 A CA -0.144 51.839 52.037 -0.090 0.000 0.781 152 A CB -0.059 18.928 19.000 -0.022 0.000 0.842 152 A HN 0.145 nan 8.150 nan 0.000 0.475 153 L N 1.480 122.604 121.223 -0.164 0.000 2.821 153 L HA 0.124 4.464 4.340 -0.000 0.000 0.239 153 L C -0.183 176.559 176.870 -0.213 0.000 1.391 153 L CA -0.050 54.693 54.840 -0.160 0.000 1.231 153 L CB -0.644 41.354 42.059 -0.102 0.000 1.598 153 L HN 0.451 nan 8.230 nan 0.000 0.428 154 Q N 1.537 121.106 119.800 -0.384 0.000 2.257 154 Q HA 0.454 4.794 4.340 -0.000 0.000 0.262 154 Q C -2.256 173.585 176.000 -0.266 0.000 0.997 154 Q CA -2.095 53.476 55.803 -0.387 0.000 0.873 154 Q CB 1.818 30.180 28.738 -0.627 0.000 1.312 154 Q HN 0.055 nan 8.270 nan 0.000 0.450 155 P HA -0.046 nan 4.420 nan 0.000 0.272 155 P C 0.330 177.719 177.300 0.148 0.000 1.223 155 P CA 0.109 63.218 63.100 0.015 0.000 0.784 155 P CB 0.729 32.443 31.700 0.022 0.000 0.923 156 G N 3.100 112.011 108.800 0.185 0.000 2.469 156 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 156 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 156 G C 1.458 176.516 174.900 0.264 0.000 1.136 156 G CA 0.587 45.841 45.100 0.256 0.000 0.759 156 G HN 0.704 nan 8.290 nan 0.000 0.562 157 R N 0.296 120.919 120.500 0.205 0.000 2.303 157 R HA -0.008 4.332 4.340 -0.000 0.000 0.225 157 R C 1.592 178.022 176.300 0.218 0.000 1.114 157 R CA 1.561 57.780 56.100 0.198 0.000 1.007 157 R CB -0.711 29.663 30.300 0.123 0.000 0.861 157 R HN 0.429 nan 8.270 nan 0.000 0.471 158 N N 0.481 119.335 118.700 0.257 0.000 2.373 158 N HA 0.116 4.856 4.740 -0.000 0.000 0.181 158 N C -0.087 175.595 175.510 0.288 0.000 1.082 158 N CA -0.375 52.837 53.050 0.270 0.000 0.885 158 N CB 0.153 38.785 38.487 0.242 0.000 0.977 158 N HN 0.067 nan 8.380 nan 0.000 0.462 159 L N 1.194 122.498 121.223 0.135 0.000 2.573 159 L HA -0.104 4.236 4.340 -0.000 0.000 0.290 159 L C 1.310 178.037 176.870 -0.239 0.000 1.247 159 L CA -0.084 54.529 54.840 -0.378 0.000 0.876 159 L CB 0.781 42.376 42.059 -0.774 0.000 1.123 159 L HN -0.020 nan 8.230 nan 0.000 0.505 160 V N 1.510 121.283 119.914 -0.235 0.000 3.263 160 V HA 0.335 4.455 4.120 -0.000 0.000 0.248 160 V C 0.521 176.533 176.094 -0.138 0.000 1.145 160 V CA 0.872 63.128 62.300 -0.073 0.000 1.107 160 V CB 0.253 32.102 31.823 0.044 0.000 0.797 160 V HN 0.834 nan 8.190 nan 0.000 0.467 161 A N -0.416 122.228 122.820 -0.293 0.000 2.577 161 A HA 0.908 5.228 4.320 -0.000 0.000 0.297 161 A C -0.954 176.455 177.584 -0.292 0.000 1.060 161 A CA 0.215 52.130 52.037 -0.204 0.000 0.697 161 A CB 1.490 20.459 19.000 -0.052 0.000 1.281 161 A HN 0.769 nan 8.150 nan 0.000 0.402 162 A N 0.205 122.875 122.820 -0.251 0.000 2.609 162 A HA 1.073 5.393 4.320 -0.000 0.000 0.291 162 A C 0.011 177.311 177.584 -0.472 0.000 1.096 162 A CA 0.081 51.894 52.037 -0.372 0.000 0.684 162 A CB 1.181 19.927 19.000 -0.422 0.000 1.282 162 A HN 2.826 nan 8.150 nan 0.000 0.412 163 G N -1.216 106.956 108.800 -1.047 0.000 2.333 163 G HA2 0.651 4.611 3.960 -0.000 0.000 0.288 163 G HA3 0.651 4.611 3.960 -0.000 0.000 0.288 163 G C -1.399 172.859 174.900 -1.070 0.000 1.286 163 G CA 0.446 44.981 45.100 -0.943 0.000 0.865 163 G HN 2.308 nan 8.290 nan 0.000 0.506 164 Y N -2.827 117.205 120.300 -0.447 0.000 2.725 164 Y HA 0.874 5.424 4.550 -0.000 0.000 0.333 164 Y C -0.383 175.485 175.900 -0.052 0.000 1.242 164 Y CA -1.420 56.570 58.100 -0.183 0.000 1.059 164 Y CB 1.146 39.494 38.460 -0.188 0.000 1.306 164 Y HN 1.622 nan 8.280 nan 0.000 0.454 165 A N 1.773 124.675 122.820 0.136 0.000 2.343 165 A HA 0.689 5.009 4.320 -0.000 0.000 0.308 165 A C -2.121 175.243 177.584 -0.366 0.000 1.092 165 A CA -0.646 51.320 52.037 -0.118 0.000 0.751 165 A CB 1.238 20.155 19.000 -0.138 0.000 1.203 165 A HN 0.895 nan 8.150 nan 0.000 0.452 166 L N 2.909 123.942 121.223 -0.316 0.000 2.272 166 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 166 L C -1.549 175.087 176.870 -0.389 0.000 1.032 166 L CA -0.327 54.290 54.840 -0.371 0.000 0.810 166 L CB 0.460 42.353 42.059 -0.277 0.000 1.205 166 L HN 0.558 nan 8.230 nan 0.000 0.422 167 Y N 5.495 125.808 120.300 0.022 0.000 2.880 167 Y HA 0.631 5.181 4.550 -0.000 0.000 0.329 167 Y C 0.912 176.815 175.900 0.005 0.000 1.156 167 Y CA -0.281 57.833 58.100 0.023 0.000 1.348 167 Y CB 0.338 38.816 38.460 0.030 0.000 1.280 167 Y HN 0.727 nan 8.280 nan 0.000 0.516 168 G N 0.337 109.184 108.800 0.079 0.000 3.134 168 G HA2 0.170 4.130 3.960 -0.000 0.000 0.158 168 G HA3 0.170 4.130 3.960 -0.000 0.000 0.158 168 G C 1.060 175.993 174.900 0.056 0.000 1.334 168 G CA -0.011 45.119 45.100 0.049 0.000 1.001 168 G HN 0.385 nan 8.290 nan 0.000 0.600 169 S N -0.492 115.232 115.700 0.040 0.000 2.400 169 S HA 0.281 4.751 4.470 -0.000 0.000 0.232 169 S C 1.024 175.649 174.600 0.042 0.000 1.025 169 S CA 1.302 59.526 58.200 0.039 0.000 0.993 169 S CB -0.344 62.878 63.200 0.037 0.000 0.808 169 S HN 1.334 nan 8.310 nan 0.000 0.478 170 A N 0.131 122.977 122.820 0.045 0.000 2.532 170 A HA 0.712 5.032 4.320 -0.000 0.000 0.290 170 A C -0.530 177.092 177.584 0.063 0.000 1.143 170 A CA -0.722 51.344 52.037 0.049 0.000 0.728 170 A CB 1.240 20.265 19.000 0.042 0.000 1.317 170 A HN 0.151 nan 8.150 nan 0.000 0.414 171 T N 1.679 116.284 114.554 0.086 0.000 2.795 171 T HA 0.584 4.934 4.350 -0.000 0.000 0.282 171 T C -0.368 174.413 174.700 0.135 0.000 0.980 171 T CA 0.052 62.228 62.100 0.127 0.000 1.012 171 T CB 0.524 69.530 68.868 0.229 0.000 0.936 171 T HN 0.624 nan 8.240 nan 0.000 0.457 172 M N 4.465 124.106 119.600 0.068 0.000 2.393 172 M HA 0.617 5.097 4.480 -0.000 0.000 0.299 172 M C -1.970 174.333 176.300 0.005 0.000 1.103 172 M CA -0.966 54.381 55.300 0.079 0.000 0.910 172 M CB 1.845 34.419 32.600 -0.043 0.000 1.659 172 M HN 0.531 nan 8.290 nan 0.000 0.445 173 L N 5.599 126.819 121.223 -0.005 0.000 2.305 173 L HA 0.677 5.017 4.340 -0.000 0.000 0.284 173 L C -1.602 175.177 176.870 -0.152 0.000 1.013 173 L CA -0.733 53.974 54.840 -0.221 0.000 0.819 173 L CB 1.612 43.255 42.059 -0.693 0.000 1.227 173 L HN 0.576 nan 8.230 nan 0.000 0.417 174 V N 6.013 125.714 119.914 -0.356 0.000 2.370 174 V HA 0.391 4.511 4.120 -0.000 0.000 0.283 174 V C -0.367 175.550 176.094 -0.296 0.000 1.023 174 V CA -0.545 61.532 62.300 -0.373 0.000 0.857 174 V CB 1.616 32.994 31.823 -0.741 0.000 0.985 174 V HN 0.539 nan 8.190 nan 0.000 0.443 175 L N 5.238 126.433 121.223 -0.046 0.000 2.333 175 L HA 0.935 5.275 4.340 -0.000 0.000 0.280 175 L C -0.038 176.874 176.870 0.070 0.000 1.004 175 L CA -0.260 54.603 54.840 0.040 0.000 0.820 175 L CB 1.509 43.633 42.059 0.107 0.000 1.247 175 L HN 0.716 nan 8.230 nan 0.000 0.416 176 A N 6.437 129.311 122.820 0.090 0.000 2.343 176 A HA 0.920 5.240 4.320 -0.000 0.000 0.316 176 A C -0.718 177.062 177.584 0.326 0.000 1.104 176 A CA -0.571 51.581 52.037 0.191 0.000 0.768 176 A CB 1.077 20.210 19.000 0.221 0.000 1.213 176 A HN 0.808 nan 8.150 nan 0.000 0.456 177 M N 1.341 121.127 119.600 0.310 0.000 3.053 177 M HA 0.290 4.770 4.480 -0.000 0.000 0.281 177 M C 1.086 177.544 176.300 0.262 0.000 1.304 177 M CA -0.670 54.813 55.300 0.305 0.000 0.767 177 M CB 1.424 34.139 32.600 0.191 0.000 1.730 177 M HN 0.445 nan 8.290 nan 0.000 0.437 178 V N 1.870 121.911 119.914 0.212 0.000 2.380 178 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 178 V C 1.353 177.488 176.094 0.068 0.000 1.063 178 V CA 2.682 65.062 62.300 0.133 0.000 1.055 178 V CB -0.584 31.305 31.823 0.110 0.000 0.657 178 V HN 0.919 nan 8.190 nan 0.000 0.455 179 N N 0.218 118.965 118.700 0.079 0.000 2.346 179 N HA 0.388 5.128 4.740 -0.000 0.000 0.225 179 N C 0.358 175.908 175.510 0.067 0.000 1.144 179 N CA 0.812 53.898 53.050 0.060 0.000 0.837 179 N CB 0.266 38.787 38.487 0.056 0.000 1.069 179 N HN 0.737 nan 8.380 nan 0.000 0.487 180 G N -1.247 107.588 108.800 0.058 0.000 2.381 180 G HA2 0.055 4.015 3.960 -0.000 0.000 0.672 180 G HA3 0.055 4.015 3.960 -0.000 0.000 0.672 180 G C -1.888 173.047 174.900 0.059 0.000 1.324 180 G CA -0.661 44.464 45.100 0.042 0.000 0.975 180 G HN 0.107 nan 8.290 nan 0.000 0.593 181 V N 0.924 120.846 119.914 0.013 0.000 2.435 181 V HA 0.662 4.782 4.120 -0.000 0.000 0.290 181 V C 0.046 176.101 176.094 -0.065 0.000 1.030 181 V CA -0.809 61.486 62.300 -0.008 0.000 0.881 181 V CB 1.605 33.409 31.823 -0.031 0.000 0.983 181 V HN 0.733 nan 8.190 nan 0.000 0.445 182 N N 2.297 120.931 118.700 -0.110 0.000 2.258 182 N HA 0.637 5.377 4.740 -0.000 0.000 0.299 182 N C -1.259 174.012 175.510 -0.398 0.000 1.047 182 N CA -0.443 52.398 53.050 -0.349 0.000 0.814 182 N CB 1.835 39.954 38.487 -0.614 0.000 1.413 182 N HN 0.636 nan 8.380 nan 0.000 0.478 183 C N 1.795 120.788 119.300 -0.512 0.000 2.329 183 C HA 0.597 5.057 4.460 -0.000 0.000 0.329 183 C C -0.950 173.743 174.990 -0.494 0.000 1.275 183 C CA -0.879 57.953 59.018 -0.310 0.000 1.726 183 C CB -1.137 26.531 27.740 -0.120 0.000 2.291 183 C HN 0.580 nan 8.230 nan 0.000 0.514 184 F N 2.699 122.576 119.950 -0.121 0.000 2.493 184 F HA 0.569 5.096 4.527 -0.000 0.000 0.329 184 F C 0.136 176.008 175.800 0.119 0.000 1.126 184 F CA -1.007 56.977 58.000 -0.028 0.000 0.937 184 F CB 1.193 40.155 39.000 -0.064 0.000 1.146 184 F HN 0.411 nan 8.300 nan 0.000 0.442 185 M N 4.172 123.935 119.600 0.271 0.000 2.216 185 M HA 0.468 4.948 4.480 -0.000 0.000 0.356 185 M C -1.219 175.218 176.300 0.228 0.000 1.205 185 M CA -0.764 54.665 55.300 0.215 0.000 1.122 185 M CB 0.906 33.570 32.600 0.105 0.000 1.571 185 M HN 0.550 nan 8.290 nan 0.000 0.464 186 L N 5.279 126.584 121.223 0.138 0.000 2.281 186 L HA 0.364 4.704 4.340 -0.000 0.000 0.285 186 L C -0.831 175.963 176.870 -0.127 0.000 1.074 186 L CA 0.333 55.053 54.840 -0.199 0.000 0.817 186 L CB 0.412 42.240 42.059 -0.386 0.000 1.168 186 L HN 0.672 nan 8.230 nan 0.000 0.434 187 D N 7.497 127.810 120.400 -0.145 0.000 2.428 187 D HA 0.252 4.892 4.640 -0.000 0.000 0.221 187 D C -1.802 174.429 176.300 -0.115 0.000 1.123 187 D CA -2.054 51.896 54.000 -0.084 0.000 0.869 187 D CB 1.577 42.346 40.800 -0.051 0.000 1.032 187 D HN 0.427 nan 8.370 nan 0.000 0.506 188 P HA -0.125 nan 4.420 nan 0.000 0.220 188 P C 1.117 178.378 177.300 -0.066 0.000 1.148 188 P CA 0.588 63.635 63.100 -0.087 0.000 0.803 188 P CB 0.307 31.974 31.700 -0.056 0.000 0.782 189 A N 0.947 123.737 122.820 -0.050 0.000 1.933 189 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 189 A C 2.112 179.672 177.584 -0.039 0.000 1.175 189 A CA 1.873 53.888 52.037 -0.036 0.000 0.628 189 A CB -1.254 17.730 19.000 -0.025 0.000 0.814 189 A HN 0.425 nan 8.150 nan 0.000 0.444 190 I N -5.668 114.873 120.570 -0.050 0.000 4.240 190 I HA 0.511 4.680 4.170 -0.000 0.000 0.331 190 I C 0.930 177.007 176.117 -0.066 0.000 1.381 190 I CA 0.258 61.531 61.300 -0.046 0.000 1.136 190 I CB -0.004 37.977 38.000 -0.032 0.000 1.137 190 I HN 0.319 nan 8.210 nan 0.000 0.411 191 G N 2.235 110.974 108.800 -0.101 0.000 2.359 191 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.298 191 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.298 191 G C -0.424 174.376 174.900 -0.166 0.000 1.030 191 G CA 0.657 45.669 45.100 -0.146 0.000 1.149 191 G HN 0.661 nan 8.290 nan 0.000 0.512 192 E N -0.980 119.101 120.200 -0.198 0.000 2.308 192 E HA 0.684 5.034 4.350 -0.000 0.000 0.275 192 E C -0.633 175.864 176.600 -0.171 0.000 0.890 192 E CA -0.924 55.395 56.400 -0.135 0.000 0.754 192 E CB 0.774 30.453 29.700 -0.036 0.000 1.207 192 E HN 0.094 nan 8.360 nan 0.000 0.426 193 F N 3.748 123.703 119.950 0.008 0.000 2.424 193 F HA 0.403 4.929 4.527 -0.000 0.000 0.356 193 F C -0.060 175.809 175.800 0.116 0.000 1.110 193 F CA -0.403 57.622 58.000 0.042 0.000 1.161 193 F CB 0.518 39.493 39.000 -0.041 0.000 1.115 193 F HN 0.331 nan 8.300 nan 0.000 0.507 194 I N 4.876 125.630 120.570 0.307 0.000 2.354 194 I HA 0.211 4.381 4.170 -0.000 0.000 0.292 194 I C -0.487 175.763 176.117 0.223 0.000 0.989 194 I CA -0.743 60.696 61.300 0.232 0.000 1.188 194 I CB 1.305 39.374 38.000 0.115 0.000 1.342 194 I HN 0.319 nan 8.210 nan 0.000 0.457 195 L N 8.534 129.865 121.223 0.181 0.000 2.534 195 L HA 0.169 4.509 4.340 -0.000 0.000 0.271 195 L C 0.783 177.552 176.870 -0.167 0.000 1.178 195 L CA 0.656 55.360 54.840 -0.227 0.000 0.907 195 L CB 0.590 42.496 42.059 -0.254 0.000 1.164 195 L HN 0.602 nan 8.230 nan 0.000 0.482 196 V N -0.129 119.651 119.914 -0.223 0.000 3.451 196 V HA 0.518 4.638 4.120 -0.000 0.000 0.288 196 V C -0.011 175.999 176.094 -0.140 0.000 1.502 196 V CA -0.024 62.204 62.300 -0.120 0.000 1.026 196 V CB 0.289 32.082 31.823 -0.050 0.000 0.840 196 V HN 0.765 nan 8.190 nan 0.000 0.437 197 D N 0.644 120.904 120.400 -0.233 0.000 2.763 197 D HA 0.410 5.050 4.640 -0.000 0.000 0.235 197 D C 0.146 176.287 176.300 -0.264 0.000 1.334 197 D CA -0.375 53.510 54.000 -0.191 0.000 0.950 197 D CB 3.043 43.756 40.800 -0.146 0.000 1.433 197 D HN 0.078 nan 8.370 nan 0.000 0.580 198 R N 0.660 121.052 120.500 -0.179 0.000 1.967 198 R HA 0.022 4.362 4.340 -0.000 0.000 0.184 198 R C 0.318 176.555 176.300 -0.105 0.000 1.350 198 R CA 0.109 56.113 56.100 -0.159 0.000 1.232 198 R CB 0.102 30.358 30.300 -0.072 0.000 0.813 198 R HN 0.233 nan 8.270 nan 0.000 0.512 199 D N 1.807 122.179 120.400 -0.046 0.000 2.713 199 D HA 0.099 4.739 4.640 -0.000 0.000 0.229 199 D C -0.880 175.399 176.300 -0.034 0.000 1.136 199 D CA -0.056 53.930 54.000 -0.022 0.000 1.010 199 D CB 0.005 40.806 40.800 0.002 0.000 1.084 199 D HN -0.070 nan 8.370 nan 0.000 0.495 200 V N 3.480 123.362 119.914 -0.054 0.000 2.617 200 V HA -0.033 4.087 4.120 -0.000 0.000 0.304 200 V C 0.658 176.732 176.094 -0.034 0.000 1.040 200 V CA 0.425 62.695 62.300 -0.049 0.000 1.149 200 V CB 0.501 32.286 31.823 -0.063 0.000 0.914 200 V HN 0.191 nan 8.190 nan 0.000 0.487 201 K N 4.956 125.340 120.400 -0.026 0.000 2.443 201 K HA 0.520 4.840 4.320 -0.000 0.000 0.252 201 K C -0.482 176.111 176.600 -0.011 0.000 0.933 201 K CA -0.737 55.539 56.287 -0.018 0.000 0.792 201 K CB 2.772 35.264 32.500 -0.013 0.000 1.185 201 K HN 0.613 nan 8.250 nan 0.000 0.425 202 I N 1.845 122.411 120.570 -0.006 0.000 2.638 202 I HA 0.040 4.210 4.170 -0.000 0.000 0.286 202 I C 0.322 176.447 176.117 0.014 0.000 1.088 202 I CA -0.186 61.116 61.300 0.005 0.000 1.397 202 I CB 0.621 38.628 38.000 0.011 0.000 1.414 202 I HN 0.340 nan 8.210 nan 0.000 0.566 203 K N 5.846 126.260 120.400 0.023 0.000 2.436 203 K HA 0.012 4.332 4.320 -0.000 0.000 0.275 203 K C 0.844 177.464 176.600 0.034 0.000 0.999 203 K CA -0.426 55.876 56.287 0.025 0.000 0.980 203 K CB 0.645 33.160 32.500 0.027 0.000 0.919 203 K HN 0.472 nan 8.250 nan 0.000 0.484 204 K N 1.943 122.361 120.400 0.030 0.000 2.152 204 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 204 K C 0.512 177.147 176.600 0.058 0.000 1.048 204 K CA 1.367 57.676 56.287 0.038 0.000 0.933 204 K CB -0.023 32.495 32.500 0.030 0.000 0.721 204 K HN 0.448 nan 8.250 nan 0.000 0.447 205 K N -0.297 120.138 120.400 0.060 0.000 2.553 205 K HA 0.349 4.669 4.320 -0.000 0.000 0.250 205 K C -0.474 176.163 176.600 0.062 0.000 0.953 205 K CA -0.377 55.963 56.287 0.090 0.000 0.800 205 K CB 1.797 34.353 32.500 0.094 0.000 1.243 205 K HN 0.053 nan 8.250 nan 0.000 0.435 206 G N 0.178 109.033 108.800 0.091 0.000 2.702 206 G HA2 0.370 4.330 3.960 -0.000 0.000 0.254 206 G HA3 0.370 4.330 3.960 -0.000 0.000 0.254 206 G C -0.180 174.545 174.900 -0.291 0.000 1.380 206 G CA -0.413 44.683 45.100 -0.007 0.000 1.042 206 G HN 0.605 nan 8.290 nan 0.000 0.557 207 S N -1.358 114.080 115.700 -0.435 0.000 3.073 207 S HA 0.476 4.946 4.470 -0.000 0.000 0.252 207 S C -0.236 174.077 174.600 -0.479 0.000 0.953 207 S CA -0.374 57.225 58.200 -1.001 0.000 1.105 207 S CB -0.373 62.495 63.200 -0.552 0.000 1.070 207 S HN 0.381 nan 8.310 nan 0.000 0.574 208 I N 2.455 123.028 120.570 0.005 0.000 2.607 208 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 208 I C -1.313 175.079 176.117 0.458 0.000 1.129 208 I CA -1.178 60.269 61.300 0.245 0.000 1.042 208 I CB 2.197 40.281 38.000 0.141 0.000 1.242 208 I HN 0.420 nan 8.210 nan 0.000 0.421 209 Y N 3.630 124.118 120.300 0.315 0.000 2.409 209 Y HA 0.779 5.329 4.550 -0.000 0.000 0.339 209 Y C -0.489 175.532 175.900 0.202 0.000 1.033 209 Y CA -1.190 57.059 58.100 0.248 0.000 1.094 209 Y CB 1.805 40.359 38.460 0.156 0.000 1.210 209 Y HN 0.417 nan 8.280 nan 0.000 0.456 210 S N 6.204 122.042 115.700 0.229 0.000 2.707 210 S HA 0.758 5.228 4.470 -0.000 0.000 0.312 210 S C -1.344 173.335 174.600 0.131 0.000 1.116 210 S CA -0.546 57.790 58.200 0.227 0.000 1.078 210 S CB 0.047 63.530 63.200 0.471 0.000 0.997 210 S HN 0.861 nan 8.310 nan 0.000 0.477 211 I N 3.857 124.392 120.570 -0.058 0.000 2.882 211 I HA 0.374 4.544 4.170 -0.000 0.000 0.298 211 I C -1.582 174.023 176.117 -0.853 0.000 1.462 211 I CA -0.673 60.381 61.300 -0.409 0.000 1.000 211 I CB 1.827 39.713 38.000 -0.191 0.000 1.340 211 I HN 0.590 nan 8.210 nan 0.000 0.462 212 N N 5.162 123.214 118.700 -1.080 0.000 2.482 212 N HA 0.145 4.885 4.740 -0.000 0.000 0.242 212 N C 0.233 175.625 175.510 -0.196 0.000 1.100 212 N CA 0.219 52.785 53.050 -0.806 0.000 0.946 212 N CB 0.537 38.708 38.487 -0.526 0.000 1.227 212 N HN 0.577 nan 8.380 nan 0.000 0.508 213 E N 1.458 121.595 120.200 -0.105 0.000 2.516 213 E HA -0.035 4.315 4.350 -0.000 0.000 0.199 213 E C 1.332 177.862 176.600 -0.116 0.000 1.069 213 E CA 0.107 56.547 56.400 0.068 0.000 0.876 213 E CB 0.151 29.916 29.700 0.109 0.000 0.843 213 E HN 0.706 nan 8.360 nan 0.000 0.530 214 G N 0.121 108.752 108.800 -0.281 0.000 2.509 214 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 214 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 214 G C 0.909 175.522 174.900 -0.477 0.000 1.124 214 G CA 0.205 45.079 45.100 -0.375 0.000 0.776 214 G HN 0.330 nan 8.290 nan 0.000 0.547 215 Y N 0.513 120.580 120.300 -0.387 0.000 2.461 215 Y HA 0.381 4.931 4.550 -0.000 0.000 0.277 215 Y C 2.622 177.834 175.900 -1.147 0.000 1.182 215 Y CA -0.310 57.414 58.100 -0.627 0.000 1.276 215 Y CB 0.270 38.374 38.460 -0.594 0.000 1.087 215 Y HN 0.219 nan 8.280 nan 0.000 0.519 216 A N 1.741 124.083 122.820 -0.797 0.000 1.954 216 A HA -0.343 3.977 4.320 -0.000 0.000 0.222 216 A C 2.248 179.624 177.584 -0.347 0.000 1.199 216 A CA 2.440 54.142 52.037 -0.557 0.000 0.657 216 A CB -0.589 18.348 19.000 -0.106 0.000 0.823 216 A HN 0.603 nan 8.150 nan 0.000 0.463 217 K N -0.491 119.766 120.400 -0.238 0.000 2.555 217 K HA -0.019 4.301 4.320 -0.000 0.000 0.193 217 K C 0.753 177.289 176.600 -0.107 0.000 1.032 217 K CA 1.504 57.720 56.287 -0.118 0.000 1.004 217 K CB -0.073 32.382 32.500 -0.076 0.000 0.804 217 K HN 0.611 nan 8.250 nan 0.000 0.496 218 E N -0.032 120.047 120.200 -0.203 0.000 2.562 218 E HA 0.147 4.497 4.350 -0.000 0.000 0.214 218 E C -0.686 175.904 176.600 -0.016 0.000 0.979 218 E CA -0.538 55.797 56.400 -0.108 0.000 1.002 218 E CB 0.279 29.918 29.700 -0.101 0.000 1.048 218 E HN 0.078 nan 8.360 nan 0.000 0.488 219 F N 2.661 122.622 119.950 0.018 0.000 2.450 219 F HA 0.075 4.602 4.527 -0.000 0.000 0.339 219 F C 1.090 176.886 175.800 -0.007 0.000 1.146 219 F CA -1.527 56.472 58.000 -0.002 0.000 1.267 219 F CB 0.164 39.157 39.000 -0.013 0.000 1.178 219 F HN -0.038 nan 8.300 nan 0.000 0.585 220 D N 1.476 121.996 120.400 0.199 0.000 2.411 220 D HA 0.242 4.882 4.640 -0.000 0.000 0.251 220 D C -2.258 174.053 176.300 0.018 0.000 1.201 220 D CA -1.527 52.523 54.000 0.084 0.000 0.996 220 D CB 0.067 40.906 40.800 0.065 0.000 1.101 220 D HN 0.140 nan 8.370 nan 0.000 0.504 221 P HA -0.095 nan 4.420 nan 0.000 0.218 221 P C 1.088 178.290 177.300 -0.163 0.000 1.149 221 P CA 1.952 65.068 63.100 0.027 0.000 0.817 221 P CB -0.036 31.779 31.700 0.193 0.000 0.785 222 A N -0.159 122.339 122.820 -0.537 0.000 1.858 222 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 222 A C 2.126 179.386 177.584 -0.539 0.000 1.190 222 A CA 1.442 52.925 52.037 -0.922 0.000 0.617 222 A CB -1.538 16.471 19.000 -1.652 0.000 0.827 222 A HN 0.008 nan 8.150 nan 0.000 0.443 223 I N 0.309 120.614 120.570 -0.441 0.000 2.163 223 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 223 I C 2.548 178.536 176.117 -0.214 0.000 1.085 223 I CA 2.144 63.246 61.300 -0.330 0.000 1.347 223 I CB -1.998 35.740 38.000 -0.437 0.000 1.044 223 I HN 0.269 nan 8.210 nan 0.000 0.408 224 T N 0.253 114.739 114.554 -0.113 0.000 2.684 224 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 224 T C 1.851 176.527 174.700 -0.040 0.000 1.036 224 T CA 1.737 63.830 62.100 -0.013 0.000 1.148 224 T CB -0.242 68.661 68.868 0.058 0.000 0.863 224 T HN 0.424 nan 8.240 nan 0.000 0.436 225 E N -0.392 119.780 120.200 -0.047 0.000 2.077 225 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 225 E C 2.024 178.588 176.600 -0.062 0.000 0.989 225 E CA 0.904 57.287 56.400 -0.029 0.000 0.800 225 E CB -0.203 29.511 29.700 0.023 0.000 0.746 225 E HN 0.619 nan 8.360 nan 0.000 0.452 226 Y N 1.130 121.304 120.300 -0.210 0.000 2.145 226 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 226 Y C 1.974 177.700 175.900 -0.289 0.000 1.145 226 Y CA 1.786 59.742 58.100 -0.240 0.000 1.148 226 Y CB -0.179 38.122 38.460 -0.265 0.000 0.981 226 Y HN 0.032 nan 8.280 nan 0.000 0.507 227 I N -0.092 120.314 120.570 -0.274 0.000 2.208 227 I HA -0.356 3.813 4.170 -0.000 0.000 0.245 227 I C 2.440 178.331 176.117 -0.376 0.000 1.097 227 I CA 1.328 62.366 61.300 -0.437 0.000 1.363 227 I CB -0.520 37.332 38.000 -0.246 0.000 1.051 227 I HN 0.307 nan 8.210 nan 0.000 0.413 228 Q N 0.462 120.154 119.800 -0.181 0.000 2.096 228 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 228 Q C 2.290 178.250 176.000 -0.067 0.000 0.982 228 Q CA 1.603 57.383 55.803 -0.039 0.000 0.850 228 Q CB -0.449 28.282 28.738 -0.012 0.000 0.901 228 Q HN 0.460 nan 8.270 nan 0.000 0.422 229 R N 0.362 120.735 120.500 -0.213 0.000 2.120 229 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 229 R C 1.822 177.899 176.300 -0.371 0.000 1.123 229 R CA 0.931 56.884 56.100 -0.246 0.000 0.975 229 R CB 0.230 30.354 30.300 -0.294 0.000 0.866 229 R HN -0.009 nan 8.270 nan 0.000 0.446 230 K N 0.434 120.476 120.400 -0.597 0.000 2.217 230 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 230 K C 1.720 178.107 176.600 -0.356 0.000 1.051 230 K CA 1.229 57.122 56.287 -0.656 0.000 0.952 230 K CB 0.103 31.991 32.500 -1.020 0.000 0.736 230 K HN 0.257 nan 8.250 nan 0.000 0.453 231 K N -0.707 119.502 120.400 -0.319 0.000 2.202 231 K HA 0.097 4.417 4.320 -0.000 0.000 0.201 231 K C 0.157 176.419 176.600 -0.563 0.000 1.051 231 K CA 0.500 56.556 56.287 -0.385 0.000 0.977 231 K CB 0.278 32.537 32.500 -0.402 0.000 0.792 231 K HN -0.054 nan 8.250 nan 0.000 0.469 232 F N 1.838 121.725 119.950 -0.104 0.000 2.449 232 F HA 0.298 4.825 4.527 -0.000 0.000 0.344 232 F C -2.500 173.251 175.800 -0.083 0.000 1.180 232 F CA -2.739 55.218 58.000 -0.071 0.000 1.209 232 F CB 0.862 39.824 39.000 -0.063 0.000 1.440 232 F HN -0.275 nan 8.300 nan 0.000 0.526 233 P HA -0.011 nan 4.420 nan 0.000 0.262 233 P C -1.638 175.678 177.300 0.027 0.000 1.199 233 P CA -0.842 62.260 63.100 0.003 0.000 0.763 233 P CB 0.435 32.139 31.700 0.007 0.000 0.790 234 P HA -0.189 nan 4.420 nan 0.000 0.219 234 P C 0.603 177.912 177.300 0.015 0.000 1.146 234 P CA 1.474 64.581 63.100 0.011 0.000 0.808 234 P CB 0.029 31.728 31.700 -0.003 0.000 0.779 235 D N -1.473 118.936 120.400 0.015 0.000 2.328 235 D HA -0.060 4.580 4.640 -0.000 0.000 0.226 235 D C 0.622 176.935 176.300 0.022 0.000 1.066 235 D CA -0.427 53.584 54.000 0.018 0.000 0.861 235 D CB -1.411 39.402 40.800 0.021 0.000 0.912 235 D HN 0.017 nan 8.370 nan 0.000 0.521 236 N N -0.183 118.533 118.700 0.026 0.000 2.741 236 N HA -0.240 4.499 4.740 -0.000 0.000 0.250 236 N C -0.584 174.941 175.510 0.024 0.000 1.115 236 N CA 0.973 54.040 53.050 0.028 0.000 0.724 236 N CB -1.495 37.007 38.487 0.025 0.000 1.090 236 N HN 0.442 nan 8.380 nan 0.000 0.558 237 S N -1.316 114.401 115.700 0.027 0.000 2.686 237 S HA 0.737 5.207 4.470 -0.000 0.000 0.270 237 S C 0.608 175.224 174.600 0.027 0.000 1.194 237 S CA -0.383 57.834 58.200 0.029 0.000 0.990 237 S CB 1.253 64.480 63.200 0.044 0.000 1.029 237 S HN 0.648 nan 8.310 nan 0.000 0.560 238 A N 2.374 125.209 122.820 0.024 0.000 2.492 238 A HA 0.495 4.815 4.320 -0.000 0.000 0.254 238 A C -1.716 175.900 177.584 0.054 0.000 1.091 238 A CA -1.314 50.733 52.037 0.017 0.000 0.768 238 A CB -0.903 18.096 19.000 -0.002 0.000 1.028 238 A HN 0.735 nan 8.150 nan 0.000 0.498 239 P HA 0.058 nan 4.420 nan 0.000 0.269 239 P C -0.749 176.669 177.300 0.197 0.000 1.215 239 P CA 0.070 63.216 63.100 0.077 0.000 0.780 239 P CB 0.308 31.979 31.700 -0.049 0.000 0.898 240 Y N 0.341 120.649 120.300 0.012 0.000 2.457 240 Y HA 0.296 4.846 4.550 -0.000 0.000 0.341 240 Y C 1.784 177.764 175.900 0.134 0.000 1.240 240 Y CA 0.574 58.732 58.100 0.096 0.000 1.437 240 Y CB -0.206 38.366 38.460 0.186 0.000 1.328 240 Y HN 0.437 nan 8.280 nan 0.000 0.588 241 G N 0.539 109.450 108.800 0.185 0.000 2.448 241 G HA2 0.539 4.499 3.960 -0.000 0.000 0.285 241 G HA3 0.539 4.499 3.960 -0.000 0.000 0.285 241 G C -1.012 173.886 174.900 -0.005 0.000 1.176 241 G CA -0.351 44.798 45.100 0.081 0.000 0.852 241 G HN 0.818 nan 8.290 nan 0.000 0.530 242 A N 1.783 124.516 122.820 -0.145 0.000 2.312 242 A HA 0.897 5.217 4.320 -0.000 0.000 0.326 242 A C 0.037 177.505 177.584 -0.193 0.000 1.172 242 A CA -0.701 51.059 52.037 -0.460 0.000 0.821 242 A CB 1.060 19.757 19.000 -0.506 0.000 1.166 242 A HN 0.550 nan 8.150 nan 0.000 0.493 243 R N 0.693 121.100 120.500 -0.155 0.000 2.515 243 R HA 0.306 4.646 4.340 -0.000 0.000 0.278 243 R C -2.424 173.970 176.300 0.158 0.000 1.107 243 R CA -0.372 55.742 56.100 0.022 0.000 0.945 243 R CB 1.471 31.805 30.300 0.057 0.000 1.219 243 R HN 0.783 nan 8.270 nan 0.000 0.434 244 Y N 2.502 122.811 120.300 0.014 0.000 2.325 244 Y HA 0.163 4.713 4.550 -0.000 0.000 0.336 244 Y C 0.520 176.466 175.900 0.078 0.000 1.130 244 Y CA -0.439 57.706 58.100 0.076 0.000 1.264 244 Y CB 1.057 39.553 38.460 0.060 0.000 1.128 244 Y HN 0.331 nan 8.280 nan 0.000 0.469 245 V N 3.483 123.310 119.914 -0.145 0.000 2.427 245 V HA -0.010 4.110 4.120 -0.000 0.000 0.248 245 V C 1.783 177.752 176.094 -0.208 0.000 1.051 245 V CA 2.325 64.547 62.300 -0.130 0.000 1.048 245 V CB -0.763 30.995 31.823 -0.108 0.000 0.666 245 V HN 1.199 nan 8.190 nan 0.000 0.456 246 G N -0.664 107.840 108.800 -0.493 0.000 2.201 246 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.212 246 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.212 246 G C 0.303 175.110 174.900 -0.156 0.000 0.994 246 G CA 0.144 45.043 45.100 -0.335 0.000 0.644 246 G HN 0.503 nan 8.290 nan 0.000 0.508 247 S N 0.614 116.216 115.700 -0.164 0.000 2.456 247 S HA 0.569 5.038 4.470 -0.000 0.000 0.316 247 S C 1.104 175.605 174.600 -0.164 0.000 1.089 247 S CA 0.065 58.205 58.200 -0.101 0.000 1.101 247 S CB 1.528 64.682 63.200 -0.077 0.000 0.995 247 S HN 0.379 nan 8.310 nan 0.000 0.468 248 M N 3.675 123.195 119.600 -0.132 0.000 2.082 248 M HA -0.124 4.356 4.480 -0.000 0.000 0.258 248 M C 1.394 177.447 176.300 -0.412 0.000 1.069 248 M CA 2.068 57.204 55.300 -0.274 0.000 1.102 248 M CB -0.275 32.236 32.600 -0.147 0.000 1.336 248 M HN 0.578 nan 8.290 nan 0.000 0.404 249 V N 0.716 120.433 119.914 -0.329 0.000 2.392 249 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 249 V C 2.621 178.459 176.094 -0.428 0.000 1.059 249 V CA 1.953 63.971 62.300 -0.469 0.000 1.051 249 V CB -1.506 30.104 31.823 -0.355 0.000 0.658 249 V HN 0.657 nan 8.190 nan 0.000 0.455 250 A N -0.451 122.203 122.820 -0.276 0.000 1.872 250 A HA -0.175 4.145 4.320 -0.000 0.000 0.214 250 A C 2.064 179.532 177.584 -0.193 0.000 1.187 250 A CA 1.595 53.520 52.037 -0.187 0.000 0.614 250 A CB -0.495 18.431 19.000 -0.124 0.000 0.826 250 A HN 0.517 nan 8.150 nan 0.000 0.442 251 D N -0.092 120.151 120.400 -0.261 0.000 2.117 251 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 251 D C 2.109 178.217 176.300 -0.320 0.000 0.982 251 D CA 1.478 55.338 54.000 -0.233 0.000 0.828 251 D CB -0.275 40.404 40.800 -0.201 0.000 0.967 251 D HN 0.203 nan 8.370 nan 0.000 0.464 252 V N 0.786 120.380 119.914 -0.532 0.000 2.343 252 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 252 V C 2.351 178.300 176.094 -0.242 0.000 1.051 252 V CA 1.703 63.740 62.300 -0.438 0.000 1.036 252 V CB -0.584 30.927 31.823 -0.519 0.000 0.654 252 V HN 0.222 nan 8.190 nan 0.000 0.451 253 H N 0.537 119.397 119.070 -0.350 0.000 2.353 253 H HA -0.146 4.409 4.556 -0.000 0.000 0.300 253 H C 2.457 177.674 175.328 -0.185 0.000 1.090 253 H CA 2.148 58.083 56.048 -0.188 0.000 1.327 253 H CB -0.122 29.545 29.762 -0.159 0.000 1.383 253 H HN 0.211 nan 8.280 nan 0.000 0.508 254 R N -0.331 120.010 120.500 -0.265 0.000 2.096 254 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 254 R C 1.677 177.803 176.300 -0.291 0.000 1.127 254 R CA 1.808 57.654 56.100 -0.424 0.000 0.968 254 R CB -0.371 29.773 30.300 -0.259 0.000 0.861 254 R HN 0.378 nan 8.270 nan 0.000 0.440 255 T N 2.015 116.489 114.554 -0.134 0.000 2.746 255 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 255 T C 1.708 176.383 174.700 -0.043 0.000 1.039 255 T CA 1.291 63.380 62.100 -0.018 0.000 1.142 255 T CB -0.222 68.668 68.868 0.038 0.000 0.866 255 T HN 0.178 nan 8.240 nan 0.000 0.444 256 L N 1.184 122.339 121.223 -0.114 0.000 2.027 256 L HA 0.007 4.347 4.340 -0.000 0.000 0.206 256 L C 2.392 179.186 176.870 -0.126 0.000 1.074 256 L CA 1.580 56.362 54.840 -0.097 0.000 0.745 256 L CB -0.684 41.323 42.059 -0.086 0.000 0.898 256 L HN 0.067 nan 8.230 nan 0.000 0.433 257 V N -1.297 118.456 119.914 -0.268 0.000 2.453 257 V HA -0.254 3.865 4.120 -0.000 0.000 0.247 257 V C 2.004 178.140 176.094 0.070 0.000 1.048 257 V CA 1.921 64.098 62.300 -0.205 0.000 1.049 257 V CB -0.629 30.921 31.823 -0.455 0.000 0.672 257 V HN 0.511 nan 8.190 nan 0.000 0.457 258 Y N -0.433 119.818 120.300 -0.082 0.000 2.481 258 Y HA 0.470 5.020 4.550 -0.000 0.000 0.258 258 Y C 1.520 177.401 175.900 -0.031 0.000 1.103 258 Y CA -0.004 58.066 58.100 -0.049 0.000 1.287 258 Y CB 0.748 39.184 38.460 -0.039 0.000 1.108 258 Y HN 0.410 nan 8.280 nan 0.000 0.529 259 G N 0.504 109.384 108.800 0.133 0.000 2.796 259 G HA2 0.188 4.148 3.960 -0.000 0.000 0.571 259 G HA3 0.188 4.148 3.960 -0.000 0.000 0.571 259 G C -0.001 174.977 174.900 0.131 0.000 1.370 259 G CA -0.543 44.616 45.100 0.099 0.000 0.856 259 G HN 0.992 nan 8.290 nan 0.000 0.538 260 G N -1.257 107.633 108.800 0.151 0.000 2.337 260 G HA2 0.443 4.403 3.960 -0.000 0.000 0.197 260 G HA3 0.443 4.403 3.960 -0.000 0.000 0.197 260 G C -0.579 174.474 174.900 0.255 0.000 1.238 260 G CA 0.152 45.391 45.100 0.231 0.000 1.119 260 G HN 2.263 nan 8.290 nan 0.000 0.514 261 I N -0.505 120.251 120.570 0.311 0.000 2.722 261 I HA 0.743 4.913 4.170 -0.000 0.000 0.295 261 I C -1.562 174.748 176.117 0.321 0.000 1.161 261 I CA -1.211 60.256 61.300 0.278 0.000 1.032 261 I CB 1.823 39.976 38.000 0.254 0.000 1.244 261 I HN 0.777 nan 8.210 nan 0.000 0.421 262 F N 8.208 128.239 119.950 0.135 0.000 2.495 262 F HA 0.759 5.286 4.527 -0.000 0.000 0.327 262 F C -1.321 174.556 175.800 0.128 0.000 1.103 262 F CA -0.551 57.537 58.000 0.147 0.000 0.949 262 F CB 1.656 40.727 39.000 0.120 0.000 1.142 262 F HN 0.299 nan 8.300 nan 0.000 0.457 263 M N 6.317 125.466 119.600 -0.751 0.000 2.446 263 M HA 0.333 4.813 4.480 -0.000 0.000 0.294 263 M C -2.003 173.942 176.300 -0.591 0.000 1.158 263 M CA -0.741 54.247 55.300 -0.519 0.000 0.899 263 M CB 2.675 35.106 32.600 -0.282 0.000 1.687 263 M HN 0.606 nan 8.290 nan 0.000 0.455 264 Y N 3.619 123.725 120.300 -0.323 0.000 2.517 264 Y HA 0.404 4.954 4.550 -0.000 0.000 0.328 264 Y C -2.773 173.097 175.900 -0.049 0.000 1.130 264 Y CA -1.873 56.154 58.100 -0.122 0.000 1.280 264 Y CB 0.924 39.387 38.460 0.004 0.000 1.101 264 Y HN 0.342 nan 8.280 nan 0.000 0.610 265 P HA 0.431 nan 4.420 nan 0.000 0.282 265 P C -0.491 176.908 177.300 0.165 0.000 1.287 265 P CA -0.379 62.780 63.100 0.098 0.000 0.792 265 P CB 1.305 33.016 31.700 0.018 0.000 1.163 266 A N 0.875 123.766 122.820 0.118 0.000 2.351 266 A HA 0.427 4.747 4.320 -0.000 0.000 0.257 266 A C 0.477 178.105 177.584 0.073 0.000 1.087 266 A CA -0.310 51.781 52.037 0.089 0.000 0.798 266 A CB -0.474 18.561 19.000 0.058 0.000 1.033 266 A HN 0.817 nan 8.150 nan 0.000 0.488 267 N N -0.067 118.635 118.700 0.003 0.000 3.039 267 N HA 0.275 5.015 4.740 -0.000 0.000 0.257 267 N C 0.063 175.548 175.510 -0.042 0.000 1.497 267 N CA -0.849 52.173 53.050 -0.046 0.000 0.861 267 N CB 0.882 39.245 38.487 -0.208 0.000 1.479 267 N HN 0.398 nan 8.380 nan 0.000 0.547 268 K N 0.443 120.821 120.400 -0.036 0.000 2.001 268 K HA -0.283 4.037 4.320 -0.000 0.000 0.223 268 K C 1.662 178.254 176.600 -0.013 0.000 1.055 268 K CA 2.440 58.720 56.287 -0.012 0.000 0.965 268 K CB -0.374 32.126 32.500 0.001 0.000 0.730 268 K HN 0.450 nan 8.250 nan 0.000 0.449 269 K N 1.053 121.442 120.400 -0.020 0.000 2.218 269 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 269 K C -0.129 176.461 176.600 -0.016 0.000 1.046 269 K CA 1.417 57.700 56.287 -0.006 0.000 0.933 269 K CB 0.166 32.675 32.500 0.015 0.000 0.728 269 K HN 0.021 nan 8.250 nan 0.000 0.454 270 S N 1.104 116.783 115.700 -0.035 0.000 2.312 270 S HA 0.227 4.696 4.470 -0.000 0.000 0.173 270 S C -2.339 172.260 174.600 -0.002 0.000 1.488 270 S CA -0.987 57.203 58.200 -0.016 0.000 1.239 270 S CB 1.709 64.904 63.200 -0.010 0.000 1.215 270 S HN 0.179 nan 8.310 nan 0.000 0.438 271 P HA -0.011 nan 4.420 nan 0.000 0.225 271 P C 0.430 177.736 177.300 0.012 0.000 1.148 271 P CA 0.867 63.974 63.100 0.010 0.000 0.779 271 P CB 0.258 31.963 31.700 0.008 0.000 0.780 272 K N -0.351 120.051 120.400 0.005 0.000 2.537 272 K HA 0.436 4.756 4.320 -0.000 0.000 0.206 272 K C 0.585 177.184 176.600 -0.002 0.000 1.041 272 K CA 0.244 56.530 56.287 -0.001 0.000 1.090 272 K CB 0.371 32.866 32.500 -0.009 0.000 0.833 272 K HN 0.161 nan 8.250 nan 0.000 0.493 273 G N 0.823 109.633 108.800 0.018 0.000 2.795 273 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.664 273 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.664 273 G C 0.172 175.047 174.900 -0.042 0.000 1.381 273 G CA 0.044 45.166 45.100 0.036 0.000 0.853 273 G HN 0.230 nan 8.290 nan 0.000 0.545 274 K N -0.832 119.461 120.400 -0.177 0.000 2.240 274 K HA 0.296 4.616 4.320 -0.000 0.000 0.202 274 K C 1.378 177.817 176.600 -0.268 0.000 1.053 274 K CA -0.073 56.047 56.287 -0.279 0.000 0.973 274 K CB -0.095 32.102 32.500 -0.505 0.000 0.924 274 K HN 0.523 nan 8.250 nan 0.000 0.477 275 L N 3.275 124.290 121.223 -0.345 0.000 2.485 275 L HA 0.090 4.430 4.340 -0.000 0.000 0.275 275 L C 0.153 176.936 176.870 -0.146 0.000 1.207 275 L CA -0.345 54.375 54.840 -0.199 0.000 0.855 275 L CB 0.197 42.173 42.059 -0.137 0.000 1.114 275 L HN 0.113 nan 8.230 nan 0.000 0.485 276 R N 1.824 122.221 120.500 -0.171 0.000 2.389 276 R HA 0.099 4.439 4.340 -0.000 0.000 0.295 276 R C 0.906 177.006 176.300 -0.332 0.000 1.075 276 R CA -0.290 55.623 56.100 -0.311 0.000 1.005 276 R CB 0.557 30.479 30.300 -0.630 0.000 0.987 276 R HN 0.525 nan 8.270 nan 0.000 0.452 277 L N 3.677 124.743 121.223 -0.262 0.000 2.005 277 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 277 L C 1.336 178.098 176.870 -0.179 0.000 1.072 277 L CA 1.957 56.695 54.840 -0.170 0.000 0.744 277 L CB -0.422 41.573 42.059 -0.107 0.000 0.895 277 L HN 0.710 nan 8.230 nan 0.000 0.433 278 L N -0.453 120.611 121.223 -0.264 0.000 2.046 278 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 278 L C 1.980 178.825 176.870 -0.041 0.000 1.077 278 L CA 1.554 56.322 54.840 -0.119 0.000 0.747 278 L CB -0.733 41.291 42.059 -0.058 0.000 0.896 278 L HN 0.467 nan 8.230 nan 0.000 0.432 279 Y N -2.999 117.319 120.300 0.031 0.000 2.682 279 Y HA 0.449 4.998 4.550 -0.000 0.000 0.251 279 Y C 1.198 177.115 175.900 0.029 0.000 1.172 279 Y CA -0.649 57.473 58.100 0.036 0.000 1.186 279 Y CB -0.301 38.167 38.460 0.013 0.000 1.216 279 Y HN 0.046 nan 8.280 nan 0.000 0.540 280 E N -0.617 119.558 120.200 -0.042 0.000 3.844 280 E HA 0.074 4.424 4.350 -0.000 0.000 0.201 280 E C 1.287 177.877 176.600 -0.017 0.000 1.278 280 E CA 0.650 57.050 56.400 0.001 0.000 1.565 280 E CB -0.215 29.471 29.700 -0.023 0.000 1.543 280 E HN 0.297 nan 8.360 nan 0.000 0.584 281 C N 1.612 120.886 119.300 -0.043 0.000 2.455 281 C HA -0.087 4.373 4.460 -0.000 0.000 0.281 281 C C 2.435 177.437 174.990 0.019 0.000 1.237 281 C CA 1.232 60.248 59.018 -0.002 0.000 1.726 281 C CB -1.350 26.381 27.740 -0.015 0.000 2.068 281 C HN 0.487 nan 8.230 nan 0.000 0.466 282 N N 1.029 119.738 118.700 0.015 0.000 2.037 282 N HA -0.155 4.585 4.740 -0.000 0.000 0.196 282 N C -1.015 174.528 175.510 0.056 0.000 1.034 282 N CA 1.719 54.800 53.050 0.053 0.000 0.861 282 N CB -0.923 37.610 38.487 0.076 0.000 1.039 282 N HN 0.434 nan 8.380 nan 0.000 0.427 283 P HA -0.155 nan 4.420 nan 0.000 0.215 283 P C 1.176 178.503 177.300 0.045 0.000 1.157 283 P CA 1.313 64.396 63.100 -0.029 0.000 0.874 283 P CB 0.081 31.734 31.700 -0.078 0.000 0.790 284 M N -1.354 118.272 119.600 0.045 0.000 2.229 284 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 284 M C 2.085 178.432 176.300 0.079 0.000 1.063 284 M CA 1.516 56.852 55.300 0.060 0.000 1.114 284 M CB -1.950 30.646 32.600 -0.005 0.000 1.387 284 M HN -0.109 nan 8.290 nan 0.000 0.420 285 A N -0.925 121.944 122.820 0.083 0.000 1.898 285 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 285 A C 2.171 179.811 177.584 0.095 0.000 1.181 285 A CA 1.219 53.305 52.037 0.080 0.000 0.620 285 A CB -1.062 17.984 19.000 0.076 0.000 0.819 285 A HN 0.480 nan 8.150 nan 0.000 0.442 286 Y N 0.516 120.815 120.300 -0.002 0.000 2.181 286 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 286 Y C 2.354 178.248 175.900 -0.010 0.000 1.146 286 Y CA 1.946 60.041 58.100 -0.010 0.000 1.164 286 Y CB -0.223 38.217 38.460 -0.034 0.000 0.982 286 Y HN 0.072 nan 8.280 nan 0.000 0.515 287 V N 0.116 120.123 119.914 0.156 0.000 2.295 287 V HA -0.374 3.746 4.120 -0.000 0.000 0.246 287 V C 2.448 178.543 176.094 0.002 0.000 1.049 287 V CA 2.039 64.384 62.300 0.074 0.000 1.024 287 V CB -0.663 31.232 31.823 0.121 0.000 0.648 287 V HN 0.434 nan 8.190 nan 0.000 0.447 288 M N -0.499 119.115 119.600 0.024 0.000 2.080 288 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 288 M C 2.211 178.491 176.300 -0.033 0.000 1.068 288 M CA 1.802 57.107 55.300 0.008 0.000 1.109 288 M CB -1.188 31.429 32.600 0.030 0.000 1.342 288 M HN 0.435 nan 8.290 nan 0.000 0.405 289 E N -0.471 119.689 120.200 -0.067 0.000 2.106 289 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 289 E C 1.876 178.390 176.600 -0.144 0.000 0.984 289 E CA 0.722 57.063 56.400 -0.098 0.000 0.806 289 E CB 0.125 29.758 29.700 -0.111 0.000 0.750 289 E HN 0.259 nan 8.360 nan 0.000 0.458 290 K N -0.111 120.157 120.400 -0.221 0.000 2.362 290 K HA -0.029 4.290 4.320 -0.000 0.000 0.200 290 K C 1.347 177.886 176.600 -0.102 0.000 1.046 290 K CA 0.625 56.787 56.287 -0.209 0.000 0.952 290 K CB 0.177 32.507 32.500 -0.283 0.000 0.753 290 K HN 0.031 nan 8.250 nan 0.000 0.466 291 A N -0.073 122.704 122.820 -0.072 0.000 2.379 291 A HA 0.380 4.700 4.320 -0.000 0.000 0.236 291 A C 1.063 178.630 177.584 -0.030 0.000 1.272 291 A CA 0.549 52.562 52.037 -0.041 0.000 0.886 291 A CB -0.109 18.876 19.000 -0.026 0.000 0.962 291 A HN 0.281 nan 8.150 nan 0.000 0.504 292 G N -1.445 107.333 108.800 -0.038 0.000 2.147 292 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.244 292 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.244 292 G C 0.618 175.512 174.900 -0.010 0.000 1.005 292 G CA 0.393 45.479 45.100 -0.023 0.000 0.713 292 G HN 1.346 nan 8.290 nan 0.000 0.515 293 G N -1.291 107.503 108.800 -0.011 0.000 2.705 293 G HA2 0.804 4.764 3.960 -0.000 0.000 0.299 293 G HA3 0.804 4.764 3.960 -0.000 0.000 0.299 293 G C -0.282 174.620 174.900 0.003 0.000 1.315 293 G CA -1.094 44.010 45.100 0.006 0.000 1.045 293 G HN 0.643 nan 8.290 nan 0.000 0.517 294 L N -0.642 120.590 121.223 0.016 0.000 2.341 294 L HA 0.765 5.105 4.340 -0.000 0.000 0.267 294 L C -0.188 176.694 176.870 0.021 0.000 1.009 294 L CA -1.134 53.712 54.840 0.010 0.000 0.819 294 L CB 2.485 44.548 42.059 0.007 0.000 1.323 294 L HN 0.650 nan 8.230 nan 0.000 0.425 295 A N 0.903 123.732 122.820 0.014 0.000 2.530 295 A HA 0.640 4.960 4.320 -0.000 0.000 0.279 295 A C -0.735 176.851 177.584 0.002 0.000 1.109 295 A CA -0.350 51.702 52.037 0.024 0.000 0.763 295 A CB 1.677 20.701 19.000 0.040 0.000 1.257 295 A HN 0.576 nan 8.150 nan 0.000 0.424 296 T N 0.066 114.609 114.554 -0.018 0.000 2.916 296 T HA 0.584 4.933 4.350 -0.000 0.000 0.292 296 T C 1.249 175.901 174.700 -0.080 0.000 1.064 296 T CA 0.492 62.558 62.100 -0.056 0.000 1.011 296 T CB 1.520 70.336 68.868 -0.087 0.000 1.152 296 T HN 1.149 nan 8.240 nan 0.000 0.510 297 T N -0.627 113.859 114.554 -0.114 0.000 3.081 297 T HA 0.399 4.749 4.350 -0.000 0.000 0.250 297 T C 1.539 176.076 174.700 -0.272 0.000 1.100 297 T CA 1.049 63.070 62.100 -0.132 0.000 1.038 297 T CB -0.076 68.727 68.868 -0.108 0.000 0.962 297 T HN 1.457 nan 8.240 nan 0.000 0.516 298 G N 1.242 109.817 108.800 -0.375 0.000 2.316 298 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.203 298 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.203 298 G C 0.948 175.447 174.900 -0.667 0.000 0.999 298 G CA 0.186 44.797 45.100 -0.814 0.000 0.649 298 G HN 0.431 nan 8.290 nan 0.000 0.489 299 K N 0.595 120.775 120.400 -0.367 0.000 2.474 299 K HA 0.258 4.578 4.320 -0.000 0.000 0.204 299 K C 0.749 177.274 176.600 -0.125 0.000 1.220 299 K CA 1.165 57.323 56.287 -0.216 0.000 0.966 299 K CB 1.350 33.751 32.500 -0.165 0.000 1.049 299 K HN 0.806 nan 8.250 nan 0.000 0.554 300 E N -0.514 119.616 120.200 -0.116 0.000 2.430 300 E HA 0.576 4.926 4.350 -0.000 0.000 0.279 300 E C -1.414 175.152 176.600 -0.057 0.000 1.003 300 E CA -1.006 55.352 56.400 -0.069 0.000 0.801 300 E CB 1.302 30.972 29.700 -0.051 0.000 1.313 300 E HN -0.084 nan 8.360 nan 0.000 0.459 301 A N 1.464 124.264 122.820 -0.033 0.000 2.454 301 A HA 0.279 4.599 4.320 -0.000 0.000 0.260 301 A C 1.095 178.675 177.584 -0.007 0.000 1.106 301 A CA -0.394 51.633 52.037 -0.017 0.000 0.780 301 A CB 0.435 19.432 19.000 -0.004 0.000 1.044 301 A HN 0.502 nan 8.150 nan 0.000 0.498 302 V N 3.584 123.498 119.914 -0.001 0.000 2.324 302 V HA -0.273 3.846 4.120 -0.000 0.000 0.250 302 V C 2.264 178.376 176.094 0.030 0.000 1.060 302 V CA 2.311 64.617 62.300 0.010 0.000 1.042 302 V CB -0.806 31.029 31.823 0.021 0.000 0.650 302 V HN 0.849 nan 8.190 nan 0.000 0.450 303 L N -0.294 120.957 121.223 0.048 0.000 2.551 303 L HA -0.078 4.262 4.340 -0.000 0.000 0.228 303 L C 1.637 178.546 176.870 0.065 0.000 1.153 303 L CA 0.809 55.697 54.840 0.079 0.000 0.851 303 L CB -0.447 41.675 42.059 0.104 0.000 0.959 303 L HN 0.350 nan 8.230 nan 0.000 0.451 304 D N -0.157 120.264 120.400 0.036 0.000 2.360 304 D HA 0.193 4.833 4.640 -0.000 0.000 0.210 304 D C 0.842 177.149 176.300 0.011 0.000 1.047 304 D CA 0.194 54.208 54.000 0.024 0.000 0.854 304 D CB 0.460 41.267 40.800 0.013 0.000 0.936 304 D HN 0.207 nan 8.370 nan 0.000 0.514 305 I N 1.653 122.228 120.570 0.008 0.000 2.587 305 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 305 I C 0.190 176.302 176.117 -0.009 0.000 1.134 305 I CA -0.124 61.173 61.300 -0.006 0.000 1.410 305 I CB 1.034 39.028 38.000 -0.012 0.000 1.392 305 I HN -0.358 nan 8.210 nan 0.000 0.545 306 V N 9.430 129.333 119.914 -0.018 0.000 2.368 306 V HA 0.198 4.318 4.120 -0.000 0.000 0.266 306 V C -1.572 174.501 176.094 -0.036 0.000 1.045 306 V CA -1.384 60.898 62.300 -0.030 0.000 0.899 306 V CB 0.485 32.291 31.823 -0.028 0.000 1.006 306 V HN 0.643 nan 8.190 nan 0.000 0.470 307 P HA 0.210 nan 4.420 nan 0.000 0.274 307 P C 0.403 177.674 177.300 -0.049 0.000 1.231 307 P CA -0.073 62.997 63.100 -0.050 0.000 0.790 307 P CB 1.329 32.992 31.700 -0.061 0.000 0.951 308 T N -3.539 110.991 114.554 -0.040 0.000 3.004 308 T HA 0.168 4.518 4.350 -0.000 0.000 0.266 308 T C -0.040 174.642 174.700 -0.030 0.000 0.986 308 T CA -0.045 62.035 62.100 -0.034 0.000 0.902 308 T CB -0.003 68.851 68.868 -0.024 0.000 1.118 308 T HN 0.369 nan 8.240 nan 0.000 0.522 309 D N 1.137 121.517 120.400 -0.033 0.000 2.788 309 D HA 0.309 4.949 4.640 -0.000 0.000 0.247 309 D C 1.284 177.549 176.300 -0.058 0.000 1.236 309 D CA -0.974 53.011 54.000 -0.025 0.000 0.898 309 D CB 1.598 42.401 40.800 0.004 0.000 1.401 309 D HN 0.288 nan 8.370 nan 0.000 0.549 310 I N 1.186 121.695 120.570 -0.102 0.000 2.423 310 I HA -0.145 4.025 4.170 -0.000 0.000 0.254 310 I C 0.533 176.499 176.117 -0.251 0.000 1.151 310 I CA 1.253 62.437 61.300 -0.193 0.000 1.421 310 I CB -0.307 37.522 38.000 -0.284 0.000 1.079 310 I HN 0.301 nan 8.210 nan 0.000 0.431 311 H N 0.638 119.730 119.070 0.037 0.000 2.505 311 H HA 0.265 4.820 4.556 -0.000 0.000 0.289 311 H C 0.597 175.904 175.328 -0.034 0.000 1.052 311 H CA -0.448 55.624 56.048 0.040 0.000 1.156 311 H CB 0.130 29.939 29.762 0.079 0.000 1.507 311 H HN 0.471 nan 8.280 nan 0.000 0.548 312 Q N 1.742 121.548 119.800 0.009 0.000 2.386 312 Q HA 0.067 4.407 4.340 -0.000 0.000 0.282 312 Q C -0.279 175.686 176.000 -0.060 0.000 1.050 312 Q CA 0.013 55.804 55.803 -0.020 0.000 0.918 312 Q CB 0.805 29.521 28.738 -0.038 0.000 1.266 312 Q HN 0.431 nan 8.270 nan 0.000 0.423 313 R N 1.016 121.488 120.500 -0.047 0.000 2.691 313 R HA 0.843 5.183 4.340 -0.000 0.000 0.259 313 R C -1.216 175.049 176.300 -0.057 0.000 1.048 313 R CA -0.468 55.592 56.100 -0.066 0.000 1.086 313 R CB 1.818 32.086 30.300 -0.053 0.000 1.166 313 R HN 0.706 nan 8.270 nan 0.000 0.526 314 A N 1.439 124.224 122.820 -0.059 0.000 2.589 314 A HA 0.558 4.878 4.320 -0.000 0.000 0.296 314 A C -2.792 174.781 177.584 -0.018 0.000 1.062 314 A CA -1.615 50.399 52.037 -0.038 0.000 0.686 314 A CB 1.773 20.749 19.000 -0.039 0.000 1.282 314 A HN 0.385 nan 8.150 nan 0.000 0.404 315 P HA 0.624 nan 4.420 nan 0.000 0.278 315 P C -0.812 176.500 177.300 0.020 0.000 1.238 315 P CA -0.101 63.013 63.100 0.023 0.000 0.794 315 P CB 0.868 32.565 31.700 -0.005 0.000 0.955 316 I N 2.299 122.906 120.570 0.062 0.000 2.644 316 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 316 I C -1.588 174.566 176.117 0.061 0.000 1.180 316 I CA -0.757 60.583 61.300 0.067 0.000 1.040 316 I CB 1.299 39.372 38.000 0.121 0.000 1.255 316 I HN 0.177 nan 8.210 nan 0.000 0.422 317 I N 8.204 128.794 120.570 0.032 0.000 2.478 317 I HA 0.484 4.654 4.170 -0.000 0.000 0.287 317 I C -1.280 174.874 176.117 0.061 0.000 1.042 317 I CA -0.604 60.703 61.300 0.012 0.000 1.067 317 I CB 1.813 39.778 38.000 -0.060 0.000 1.233 317 I HN 0.376 nan 8.210 nan 0.000 0.431 318 L N 4.241 125.542 121.223 0.130 0.000 2.491 318 L HA 1.149 5.489 4.340 -0.000 0.000 0.254 318 L C -0.100 176.856 176.870 0.142 0.000 1.048 318 L CA -0.325 54.591 54.840 0.127 0.000 0.855 318 L CB 1.509 43.657 42.059 0.149 0.000 1.466 318 L HN 0.760 nan 8.230 nan 0.000 0.409 319 G N -0.646 108.216 108.800 0.103 0.000 2.236 319 G HA2 0.136 4.096 3.960 -0.000 0.000 0.231 319 G HA3 0.136 4.096 3.960 -0.000 0.000 0.231 319 G C -1.026 173.923 174.900 0.081 0.000 1.334 319 G CA -0.374 44.789 45.100 0.105 0.000 1.137 319 G HN 0.865 nan 8.290 nan 0.000 0.482 320 S N 2.656 118.415 115.700 0.097 0.000 2.560 320 S HA 0.347 4.816 4.470 -0.000 0.000 0.284 320 S C -1.074 173.570 174.600 0.072 0.000 1.327 320 S CA 0.203 58.453 58.200 0.083 0.000 1.055 320 S CB 1.501 64.765 63.200 0.106 0.000 0.868 320 S HN 0.427 nan 8.310 nan 0.000 0.506 321 P HA -0.180 nan 4.420 nan 0.000 0.213 321 P C 1.179 178.509 177.300 0.049 0.000 1.176 321 P CA 1.301 64.425 63.100 0.040 0.000 0.919 321 P CB 0.125 31.843 31.700 0.031 0.000 0.791 322 E N -0.870 119.368 120.200 0.063 0.000 2.118 322 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 322 E C 1.729 178.387 176.600 0.097 0.000 0.992 322 E CA 1.121 57.565 56.400 0.074 0.000 0.804 322 E CB -0.487 29.262 29.700 0.083 0.000 0.741 322 E HN 0.311 nan 8.360 nan 0.000 0.458 323 D N 0.139 120.616 120.400 0.127 0.000 2.097 323 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 323 D C 2.116 178.448 176.300 0.054 0.000 0.984 323 D CA 0.853 54.952 54.000 0.165 0.000 0.826 323 D CB -0.180 40.764 40.800 0.239 0.000 0.973 323 D HN 0.026 nan 8.370 nan 0.000 0.460 324 V N 1.510 121.438 119.914 0.024 0.000 2.358 324 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 324 V C 2.752 178.822 176.094 -0.041 0.000 1.047 324 V CA 2.174 64.451 62.300 -0.039 0.000 1.035 324 V CB -0.929 30.890 31.823 -0.007 0.000 0.658 324 V HN 0.370 nan 8.190 nan 0.000 0.452 325 T N -1.582 112.972 114.554 0.000 0.000 2.867 325 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 325 T C 1.731 176.438 174.700 0.011 0.000 1.057 325 T CA 1.659 63.763 62.100 0.007 0.000 1.136 325 T CB -0.331 68.550 68.868 0.020 0.000 0.874 325 T HN 0.618 nan 8.240 nan 0.000 0.466 326 E N 0.528 120.744 120.200 0.026 0.000 2.058 326 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 326 E C 2.112 178.718 176.600 0.008 0.000 0.997 326 E CA 1.148 57.581 56.400 0.055 0.000 0.801 326 E CB -0.255 29.528 29.700 0.138 0.000 0.746 326 E HN 0.428 nan 8.360 nan 0.000 0.450 327 L N 0.874 122.014 121.223 -0.139 0.000 2.056 327 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 327 L C 2.134 178.993 176.870 -0.017 0.000 1.078 327 L CA 1.436 56.121 54.840 -0.257 0.000 0.749 327 L CB -0.567 41.132 42.059 -0.601 0.000 0.901 327 L HN 0.268 nan 8.230 nan 0.000 0.433 328 L N -0.503 120.729 121.223 0.015 0.000 2.079 328 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 328 L C 2.532 179.455 176.870 0.088 0.000 1.081 328 L CA 1.642 56.528 54.840 0.076 0.000 0.752 328 L CB -0.375 41.690 42.059 0.010 0.000 0.896 328 L HN 0.400 nan 8.230 nan 0.000 0.433 329 E N -0.318 119.910 120.200 0.047 0.000 2.150 329 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 329 E C 2.156 178.788 176.600 0.052 0.000 0.985 329 E CA 0.853 57.283 56.400 0.050 0.000 0.814 329 E CB 0.101 29.825 29.700 0.041 0.000 0.752 329 E HN 0.386 nan 8.360 nan 0.000 0.466 330 I N 0.227 120.801 120.570 0.007 0.000 2.226 330 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 330 I C 1.996 178.028 176.117 -0.142 0.000 1.100 330 I CA 1.483 62.744 61.300 -0.065 0.000 1.374 330 I CB -1.183 36.691 38.000 -0.211 0.000 1.057 330 I HN 0.147 nan 8.210 nan 0.000 0.413 331 Y N 1.637 121.854 120.300 -0.139 0.000 2.181 331 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 331 Y C 2.846 178.735 175.900 -0.017 0.000 1.146 331 Y CA 1.573 59.598 58.100 -0.125 0.000 1.164 331 Y CB -0.527 37.865 38.460 -0.112 0.000 0.982 331 Y HN 0.291 nan 8.280 nan 0.000 0.515 332 Q N -0.209 119.688 119.800 0.161 0.000 2.167 332 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 332 Q C 2.205 178.273 176.000 0.112 0.000 0.970 332 Q CA 1.442 57.313 55.803 0.112 0.000 0.855 332 Q CB -0.140 28.643 28.738 0.075 0.000 0.911 332 Q HN 0.399 nan 8.270 nan 0.000 0.438 333 K N 0.243 120.724 120.400 0.134 0.000 2.001 333 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 333 K C 1.715 178.409 176.600 0.157 0.000 1.048 333 K CA 1.423 57.791 56.287 0.136 0.000 0.932 333 K CB 0.001 32.595 32.500 0.156 0.000 0.715 333 K HN 0.229 nan 8.250 nan 0.000 0.437 334 H N 0.199 119.267 119.070 -0.005 0.000 2.489 334 H HA 0.047 4.602 4.556 -0.000 0.000 0.293 334 H C 0.732 176.070 175.328 0.017 0.000 1.066 334 H CA 0.807 56.850 56.048 -0.008 0.000 1.305 334 H CB -0.339 29.402 29.762 -0.036 0.000 1.386 334 H HN 0.312 nan 8.280 nan 0.000 0.551 335 A N 0.000 122.917 122.820 0.161 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.099 52.037 0.104 0.000 0.836 335 A CB 0.000 19.058 19.000 0.097 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486