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 3kc1_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.317 176.300 0.028 0.000 2.045 9 D CA 0.000 54.013 54.000 0.021 0.000 0.868 9 D CB 0.000 40.815 40.800 0.025 0.000 0.688 10 V N 1.935 121.866 119.914 0.029 0.000 2.901 10 V HA 0.259 4.379 4.120 0.000 0.000 0.307 10 V C -0.213 175.919 176.094 0.063 0.000 1.084 10 V CA 0.543 62.866 62.300 0.038 0.000 1.184 10 V CB 1.031 32.876 31.823 0.037 0.000 0.941 10 V HN 0.729 nan 8.190 nan 0.000 0.493 11 N N 2.142 120.892 118.700 0.085 0.000 2.242 11 N HA 0.588 5.328 4.740 0.000 0.000 0.292 11 N C -0.795 174.833 175.510 0.197 0.000 1.125 11 N CA 0.049 53.185 53.050 0.144 0.000 0.783 11 N CB 2.541 41.129 38.487 0.168 0.000 1.558 11 N HN 0.929 nan 8.380 nan 0.000 0.472 12 T N -0.660 114.036 114.554 0.237 0.000 2.940 12 T HA 0.350 4.700 4.350 0.000 0.000 0.288 12 T C 1.141 176.014 174.700 0.288 0.000 1.045 12 T CA -0.672 61.584 62.100 0.261 0.000 1.018 12 T CB 1.224 70.186 68.868 0.157 0.000 1.151 12 T HN 0.214 nan 8.240 nan 0.000 0.529 13 L N 1.140 122.431 121.223 0.113 0.000 2.046 13 L HA 0.042 4.382 4.340 0.000 0.000 0.208 13 L C 2.539 179.366 176.870 -0.071 0.000 1.077 13 L CA 2.211 56.857 54.840 -0.324 0.000 0.747 13 L CB -1.556 40.154 42.059 -0.582 0.000 0.896 13 L HN 0.971 nan 8.230 nan 0.000 0.432 14 T N -0.392 114.165 114.554 0.006 0.000 2.684 14 T HA -0.244 4.106 4.350 0.000 0.000 0.267 14 T C 2.011 176.737 174.700 0.045 0.000 1.036 14 T CA 1.799 63.907 62.100 0.013 0.000 1.148 14 T CB -0.278 68.604 68.868 0.024 0.000 0.863 14 T HN 0.351 nan 8.240 nan 0.000 0.436 15 R N -0.254 120.300 120.500 0.090 0.000 2.081 15 R HA -0.065 4.275 4.340 0.000 0.000 0.235 15 R C 2.277 178.647 176.300 0.118 0.000 1.131 15 R CA 1.306 57.462 56.100 0.094 0.000 0.960 15 R CB -0.472 29.895 30.300 0.112 0.000 0.856 15 R HN 0.400 nan 8.270 nan 0.000 0.436 16 F N 0.767 120.756 119.950 0.064 0.000 2.069 16 F HA -0.209 4.318 4.527 0.000 0.000 0.298 16 F C 1.950 177.768 175.800 0.030 0.000 1.113 16 F CA 1.631 59.687 58.000 0.092 0.000 1.214 16 F CB -0.373 38.768 39.000 0.236 0.000 0.978 16 F HN -0.190 nan 8.300 nan 0.000 0.474 17 V N 0.370 120.332 119.914 0.080 0.000 2.343 17 V HA -0.327 3.793 4.120 0.000 0.000 0.247 17 V C 2.343 178.375 176.094 -0.104 0.000 1.051 17 V CA 2.029 64.303 62.300 -0.043 0.000 1.036 17 V CB -0.689 31.120 31.823 -0.023 0.000 0.654 17 V HN 0.486 nan 8.190 nan 0.000 0.451 18 M N 0.435 119.997 119.600 -0.065 0.000 2.117 18 M HA -0.186 4.294 4.480 0.000 0.000 0.262 18 M C 2.048 178.297 176.300 -0.085 0.000 1.065 18 M CA 2.098 57.363 55.300 -0.059 0.000 1.114 18 M CB -0.607 31.975 32.600 -0.030 0.000 1.361 18 M HN 0.439 nan 8.290 nan 0.000 0.408 19 E N -0.606 119.523 120.200 -0.117 0.000 2.047 19 E HA -0.215 4.136 4.350 0.000 0.000 0.191 19 E C 1.797 178.291 176.600 -0.176 0.000 0.987 19 E CA 1.382 57.701 56.400 -0.135 0.000 0.799 19 E CB -0.047 29.567 29.700 -0.143 0.000 0.752 19 E HN 0.460 nan 8.360 nan 0.000 0.449 20 E N -0.051 119.975 120.200 -0.290 0.000 2.077 20 E HA -0.142 4.208 4.350 0.000 0.000 0.193 20 E C 2.048 178.569 176.600 -0.131 0.000 0.989 20 E CA 1.140 57.388 56.400 -0.253 0.000 0.800 20 E CB -0.658 28.828 29.700 -0.356 0.000 0.746 20 E HN 0.453 nan 8.360 nan 0.000 0.452 21 G N 1.141 109.874 108.800 -0.110 0.000 2.422 21 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 21 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 21 G C 1.701 176.576 174.900 -0.041 0.000 1.146 21 G CA 0.814 45.879 45.100 -0.057 0.000 0.769 21 G HN 0.221 nan 8.290 nan 0.000 0.547 22 R N 0.596 121.065 120.500 -0.052 0.000 2.081 22 R HA -0.042 4.298 4.340 0.000 0.000 0.235 22 R C 2.426 178.707 176.300 -0.032 0.000 1.131 22 R CA 1.533 57.611 56.100 -0.037 0.000 0.960 22 R CB -0.213 30.063 30.300 -0.040 0.000 0.856 22 R HN 0.281 nan 8.270 nan 0.000 0.436 23 K N -0.328 120.045 120.400 -0.044 0.000 2.209 23 K HA -0.060 4.260 4.320 0.000 0.000 0.204 23 K C 1.863 178.452 176.600 -0.018 0.000 1.048 23 K CA 1.160 57.427 56.287 -0.034 0.000 0.940 23 K CB 0.007 32.479 32.500 -0.046 0.000 0.729 23 K HN 0.211 nan 8.250 nan 0.000 0.451 24 A N 1.084 123.895 122.820 -0.015 0.000 2.119 24 A HA -0.055 4.265 4.320 0.000 0.000 0.216 24 A C 0.386 177.975 177.584 0.009 0.000 1.152 24 A CA 0.322 52.361 52.037 0.003 0.000 0.708 24 A CB -0.266 18.742 19.000 0.013 0.000 0.805 24 A HN 0.321 nan 8.150 nan 0.000 0.460 25 R N -1.269 119.232 120.500 0.002 0.000 3.333 25 R HA -0.186 4.154 4.340 0.000 0.000 0.256 25 R C 0.720 177.027 176.300 0.012 0.000 1.010 25 R CA 0.172 56.275 56.100 0.005 0.000 0.680 25 R CB -2.296 28.006 30.300 0.003 0.000 1.102 25 R HN 0.644 nan 8.270 nan 0.000 0.440 26 G N -0.580 108.232 108.800 0.020 0.000 2.940 26 G HA2 0.281 4.241 3.960 0.000 0.000 0.164 26 G HA3 0.281 4.241 3.960 0.000 0.000 0.164 26 G C 1.018 175.934 174.900 0.028 0.000 1.326 26 G CA 0.149 45.267 45.100 0.030 0.000 1.020 26 G HN 0.221 nan 8.290 nan 0.000 0.586 27 T N -3.772 110.806 114.554 0.041 0.000 3.067 27 T HA 0.351 4.701 4.350 0.000 0.000 0.257 27 T C 1.779 176.503 174.700 0.040 0.000 1.105 27 T CA 1.205 63.326 62.100 0.036 0.000 1.104 27 T CB 0.199 69.091 68.868 0.040 0.000 0.925 27 T HN 2.130 nan 8.240 nan 0.000 0.498 28 G N 1.036 109.867 108.800 0.051 0.000 2.176 28 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 28 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 28 G C 0.628 175.563 174.900 0.058 0.000 0.986 28 G CA 0.402 45.524 45.100 0.037 0.000 0.643 28 G HN 0.536 nan 8.290 nan 0.000 0.522 29 E N -0.605 119.667 120.200 0.119 0.000 2.038 29 E HA -0.084 4.266 4.350 0.000 0.000 0.195 29 E C 2.469 179.147 176.600 0.130 0.000 1.000 29 E CA 1.406 57.914 56.400 0.181 0.000 0.803 29 E CB -0.124 29.756 29.700 0.300 0.000 0.750 29 E HN 0.420 nan 8.360 nan 0.000 0.448 30 L N 1.061 122.344 121.223 0.100 0.000 2.127 30 L HA -0.171 4.169 4.340 0.000 0.000 0.211 30 L C 2.140 178.919 176.870 -0.152 0.000 1.089 30 L CA 1.847 56.541 54.840 -0.243 0.000 0.757 30 L CB -0.676 41.204 42.059 -0.298 0.000 0.899 30 L HN 0.077 nan 8.230 nan 0.000 0.434 31 T N -0.993 113.521 114.554 -0.067 0.000 2.708 31 T HA -0.173 4.177 4.350 0.000 0.000 0.266 31 T C 1.820 176.480 174.700 -0.067 0.000 1.037 31 T CA 1.396 63.456 62.100 -0.066 0.000 1.146 31 T CB -0.137 68.707 68.868 -0.039 0.000 0.865 31 T HN 0.373 nan 8.240 nan 0.000 0.435 32 Q N 0.496 120.273 119.800 -0.037 0.000 2.124 32 Q HA 0.044 4.384 4.340 0.000 0.000 0.202 32 Q C 2.408 178.377 176.000 -0.052 0.000 0.977 32 Q CA 0.869 56.656 55.803 -0.028 0.000 0.850 32 Q CB -0.626 28.119 28.738 0.012 0.000 0.901 32 Q HN 0.479 nan 8.270 nan 0.000 0.429 33 L N 0.226 121.405 121.223 -0.073 0.000 2.017 33 L HA -0.183 4.157 4.340 0.000 0.000 0.208 33 L C 2.233 178.989 176.870 -0.190 0.000 1.073 33 L CA 1.050 55.817 54.840 -0.121 0.000 0.745 33 L CB -0.224 41.729 42.059 -0.176 0.000 0.894 33 L HN 0.192 nan 8.230 nan 0.000 0.432 34 L N -0.416 120.682 121.223 -0.208 0.000 2.093 34 L HA -0.225 4.115 4.340 0.000 0.000 0.208 34 L C 2.174 178.917 176.870 -0.212 0.000 1.085 34 L CA 1.689 56.380 54.840 -0.249 0.000 0.755 34 L CB -0.726 41.207 42.059 -0.210 0.000 0.904 34 L HN 0.425 nan 8.230 nan 0.000 0.435 35 N N -0.663 117.951 118.700 -0.142 0.000 2.084 35 N HA -0.162 4.579 4.740 0.000 0.000 0.190 35 N C 1.922 177.373 175.510 -0.099 0.000 1.030 35 N CA 1.441 54.430 53.050 -0.102 0.000 0.849 35 N CB 0.004 38.453 38.487 -0.064 0.000 1.012 35 N HN 0.192 nan 8.380 nan 0.000 0.423 36 S N 1.057 116.695 115.700 -0.103 0.000 2.368 36 S HA -0.092 4.378 4.470 0.000 0.000 0.225 36 S C 1.879 176.394 174.600 -0.142 0.000 1.030 36 S CA 0.623 58.765 58.200 -0.095 0.000 0.999 36 S CB -0.295 62.858 63.200 -0.078 0.000 0.844 36 S HN 0.224 nan 8.310 nan 0.000 0.459 37 L N 1.694 122.784 121.223 -0.221 0.000 2.046 37 L HA -0.062 4.278 4.340 0.000 0.000 0.208 37 L C 2.495 179.220 176.870 -0.241 0.000 1.077 37 L CA 1.556 56.208 54.840 -0.312 0.000 0.747 37 L CB -1.149 40.603 42.059 -0.511 0.000 0.896 37 L HN 0.502 nan 8.230 nan 0.000 0.432 38 C N -0.908 118.266 119.300 -0.209 0.000 2.413 38 C HA -0.195 4.265 4.460 0.000 0.000 0.276 38 C C 2.694 177.716 174.990 0.053 0.000 1.236 38 C CA 1.717 60.673 59.018 -0.104 0.000 1.735 38 C CB -1.169 26.514 27.740 -0.095 0.000 2.031 38 C HN 0.669 nan 8.230 nan 0.000 0.474 39 T N 0.966 115.522 114.554 0.002 0.000 2.746 39 T HA -0.071 4.279 4.350 0.000 0.000 0.267 39 T C 2.152 176.859 174.700 0.013 0.000 1.039 39 T CA 1.833 63.943 62.100 0.018 0.000 1.142 39 T CB -0.591 68.270 68.868 -0.012 0.000 0.866 39 T HN 0.743 nan 8.240 nan 0.000 0.444 40 A N 0.891 123.694 122.820 -0.028 0.000 1.902 40 A HA -0.053 4.267 4.320 0.000 0.000 0.217 40 A C 2.577 180.176 177.584 0.024 0.000 1.181 40 A CA 1.318 53.335 52.037 -0.033 0.000 0.623 40 A CB -1.025 17.916 19.000 -0.099 0.000 0.818 40 A HN 0.355 nan 8.150 nan 0.000 0.443 41 V N 0.150 120.105 119.914 0.069 0.000 2.407 41 V HA -0.270 3.850 4.120 0.000 0.000 0.248 41 V C 2.444 178.702 176.094 0.273 0.000 1.055 41 V CA 2.340 64.771 62.300 0.218 0.000 1.049 41 V CB -0.604 31.345 31.823 0.211 0.000 0.662 41 V HN 0.548 nan 8.190 nan 0.000 0.455 42 K N -0.044 120.484 120.400 0.214 0.000 2.148 42 K HA -0.074 4.246 4.320 0.000 0.000 0.204 42 K C 2.262 178.883 176.600 0.035 0.000 1.050 42 K CA 1.326 57.680 56.287 0.111 0.000 0.942 42 K CB -0.306 32.215 32.500 0.036 0.000 0.724 42 K HN 0.487 nan 8.250 nan 0.000 0.446 43 A N 1.385 124.216 122.820 0.020 0.000 1.897 43 A HA -0.095 4.225 4.320 0.000 0.000 0.215 43 A C 2.068 179.620 177.584 -0.053 0.000 1.181 43 A CA 1.052 53.078 52.037 -0.018 0.000 0.620 43 A CB -0.436 18.553 19.000 -0.018 0.000 0.821 43 A HN 0.138 nan 8.150 nan 0.000 0.443 44 I N -0.746 119.786 120.570 -0.064 0.000 2.252 44 I HA -0.210 3.960 4.170 0.000 0.000 0.245 44 I C 2.844 178.740 176.117 -0.368 0.000 1.102 44 I CA 1.443 62.632 61.300 -0.186 0.000 1.385 44 I CB -0.283 37.619 38.000 -0.163 0.000 1.064 44 I HN 0.420 nan 8.210 nan 0.000 0.414 45 S N 0.044 115.566 115.700 -0.296 0.000 2.359 45 S HA -0.264 4.206 4.470 0.000 0.000 0.224 45 S C 2.310 176.828 174.600 -0.137 0.000 1.035 45 S CA 2.197 60.252 58.200 -0.241 0.000 1.018 45 S CB -0.376 62.907 63.200 0.138 0.000 0.876 45 S HN 0.461 nan 8.310 nan 0.000 0.448 46 S N 0.663 116.314 115.700 -0.080 0.000 2.365 46 S HA -0.093 4.378 4.470 0.000 0.000 0.225 46 S C 2.077 176.639 174.600 -0.064 0.000 1.039 46 S CA 1.668 59.835 58.200 -0.055 0.000 1.033 46 S CB -0.849 62.326 63.200 -0.040 0.000 0.887 46 S HN 0.722 nan 8.310 nan 0.000 0.447 47 A N 0.509 123.278 122.820 -0.086 0.000 1.930 47 A HA 0.042 4.362 4.320 0.000 0.000 0.217 47 A C 2.344 179.878 177.584 -0.084 0.000 1.175 47 A CA 1.577 53.571 52.037 -0.071 0.000 0.627 47 A CB -0.931 18.026 19.000 -0.072 0.000 0.815 47 A HN 0.451 nan 8.150 nan 0.000 0.443 48 V N -0.108 119.714 119.914 -0.153 0.000 2.343 48 V HA -0.216 3.904 4.120 0.000 0.000 0.247 48 V C 2.449 178.505 176.094 -0.064 0.000 1.051 48 V CA 2.178 64.394 62.300 -0.140 0.000 1.036 48 V CB -0.741 30.915 31.823 -0.278 0.000 0.654 48 V HN 0.453 nan 8.190 nan 0.000 0.451 49 R N 0.182 120.649 120.500 -0.054 0.000 2.339 49 R HA 0.063 4.403 4.340 0.000 0.000 0.199 49 R C 0.681 176.973 176.300 -0.014 0.000 1.018 49 R CA 0.083 56.172 56.100 -0.018 0.000 1.036 49 R CB -0.306 29.988 30.300 -0.009 0.000 0.899 49 R HN 0.294 nan 8.270 nan 0.000 0.473 50 K N -1.684 118.707 120.400 -0.016 0.000 3.167 50 K HA -0.175 4.146 4.320 0.000 0.000 0.272 50 K C -0.515 176.091 176.600 0.010 0.000 1.137 50 K CA 0.924 57.212 56.287 0.001 0.000 0.800 50 K CB -2.577 29.925 32.500 0.002 0.000 1.253 50 K HN 0.337 nan 8.250 nan 0.000 0.497 51 A N 0.117 122.940 122.820 0.005 0.000 2.520 51 A HA 0.475 4.795 4.320 0.000 0.000 0.245 51 A C 1.610 179.219 177.584 0.043 0.000 1.072 51 A CA 1.197 53.244 52.037 0.017 0.000 0.761 51 A CB 0.099 19.102 19.000 0.005 0.000 1.004 51 A HN 1.240 nan 8.150 nan 0.000 0.499 52 G N 1.701 110.545 108.800 0.074 0.000 2.179 52 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 52 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 52 G C 0.897 175.888 174.900 0.153 0.000 0.977 52 G CA 0.494 45.681 45.100 0.144 0.000 0.641 52 G HN 1.254 nan 8.290 nan 0.000 0.533 53 I N 0.587 121.219 120.570 0.104 0.000 2.530 53 I HA 0.018 4.189 4.170 0.000 0.000 0.257 53 I C 2.754 178.979 176.117 0.180 0.000 1.179 53 I CA 1.970 63.355 61.300 0.142 0.000 1.440 53 I CB -0.192 37.862 38.000 0.091 0.000 1.087 53 I HN 0.386 nan 8.210 nan 0.000 0.440 54 A N 0.057 122.925 122.820 0.080 0.000 1.940 54 A HA -0.267 4.053 4.320 0.000 0.000 0.219 54 A C 2.106 179.683 177.584 -0.011 0.000 1.176 54 A CA 1.644 53.686 52.037 0.009 0.000 0.631 54 A CB -0.963 17.977 19.000 -0.100 0.000 0.814 54 A HN 0.580 nan 8.150 nan 0.000 0.446 55 H N -1.568 117.548 119.070 0.077 0.000 2.457 55 H HA -0.038 4.518 4.556 0.001 0.000 0.294 55 H C 1.942 177.298 175.328 0.047 0.000 1.064 55 H CA 1.544 57.623 56.048 0.051 0.000 1.330 55 H CB -0.059 29.720 29.762 0.028 0.000 1.395 55 H HN 0.415 nan 8.280 nan 0.000 0.541 56 L N 0.069 121.396 121.223 0.173 0.000 2.217 56 L HA -0.134 4.206 4.340 0.000 0.000 0.211 56 L C 1.027 177.839 176.870 -0.097 0.000 1.107 56 L CA 1.263 56.132 54.840 0.049 0.000 0.783 56 L CB -0.262 41.841 42.059 0.073 0.000 0.919 56 L HN 0.100 nan 8.230 nan 0.000 0.442 57 Y N -0.371 119.932 120.300 0.004 0.000 2.532 57 Y HA 0.412 4.962 4.550 0.001 0.000 0.283 57 Y C 1.605 177.494 175.900 -0.018 0.000 1.181 57 Y CA 0.036 58.130 58.100 -0.009 0.000 1.256 57 Y CB -0.125 38.326 38.460 -0.016 0.000 1.112 57 Y HN 0.185 nan 8.280 nan 0.000 0.521 58 G N 0.522 109.352 108.800 0.049 0.000 2.137 58 G HA2 -0.329 3.631 3.960 0.000 0.000 0.237 58 G HA3 -0.329 3.631 3.960 0.000 0.000 0.237 58 G C 1.155 176.057 174.900 0.004 0.000 1.002 58 G CA 0.456 45.570 45.100 0.024 0.000 0.702 58 G HN 0.560 nan 8.290 nan 0.000 0.515 59 I N -0.223 120.322 120.570 -0.043 0.000 2.454 59 I HA 0.079 4.249 4.170 0.000 0.000 0.254 59 I C 2.274 178.349 176.117 -0.071 0.000 1.156 59 I CA 2.034 63.277 61.300 -0.095 0.000 1.433 59 I CB 0.014 37.883 38.000 -0.219 0.000 1.082 59 I HN 0.428 nan 8.210 nan 0.000 0.432 60 A N 0.427 123.229 122.820 -0.029 0.000 2.465 60 A HA 0.540 4.860 4.320 0.000 0.000 0.255 60 A C 0.829 178.436 177.584 0.038 0.000 1.274 60 A CA 0.383 52.443 52.037 0.037 0.000 0.920 60 A CB -0.499 18.588 19.000 0.145 0.000 1.033 60 A HN 0.614 nan 8.150 nan 0.000 0.516 73 L N 2.676 123.901 121.223 0.003 0.000 2.046 73 L HA -0.086 4.254 4.340 0.000 0.000 0.208 73 L C 1.412 178.283 176.870 0.002 0.000 1.077 73 L CA 2.153 56.990 54.840 -0.005 0.000 0.747 73 L CB -0.377 41.676 42.059 -0.011 0.000 0.896 73 L HN 0.808 nan 8.230 nan 0.000 0.432 74 D N -1.090 119.317 120.400 0.012 0.000 2.104 74 D HA -0.162 4.478 4.640 0.000 0.000 0.194 74 D C 2.302 178.617 176.300 0.024 0.000 0.994 74 D CA 1.603 55.617 54.000 0.022 0.000 0.830 74 D CB -0.143 40.668 40.800 0.018 0.000 0.959 74 D HN 0.234 nan 8.370 nan 0.000 0.452 75 V N 0.830 120.754 119.914 0.015 0.000 2.358 75 V HA -0.183 3.937 4.120 0.000 0.000 0.246 75 V C 2.425 178.531 176.094 0.020 0.000 1.047 75 V CA 0.968 63.278 62.300 0.017 0.000 1.035 75 V CB -0.427 31.401 31.823 0.009 0.000 0.658 75 V HN 0.155 nan 8.190 nan 0.000 0.452 76 L N 0.344 121.573 121.223 0.010 0.000 2.046 76 L HA -0.133 4.207 4.340 0.000 0.000 0.208 76 L C 2.479 179.354 176.870 0.009 0.000 1.077 76 L CA 2.195 57.038 54.840 0.004 0.000 0.747 76 L CB -0.791 41.264 42.059 -0.007 0.000 0.896 76 L HN 0.280 nan 8.230 nan 0.000 0.432 77 S N -0.148 115.560 115.700 0.014 0.000 2.368 77 S HA -0.198 4.272 4.470 0.000 0.000 0.225 77 S C 1.823 176.463 174.600 0.066 0.000 1.030 77 S CA 1.491 59.707 58.200 0.027 0.000 0.999 77 S CB -0.643 62.581 63.200 0.039 0.000 0.844 77 S HN 0.622 nan 8.310 nan 0.000 0.459 78 N N 1.480 120.237 118.700 0.095 0.000 2.120 78 N HA -0.115 4.626 4.740 0.000 0.000 0.188 78 N C 1.139 176.717 175.510 0.114 0.000 1.024 78 N CA 1.407 54.556 53.050 0.164 0.000 0.852 78 N CB -0.272 38.290 38.487 0.126 0.000 1.003 78 N HN 0.167 nan 8.380 nan 0.000 0.424 79 D N 0.035 120.470 120.400 0.060 0.000 2.117 79 D HA -0.111 4.529 4.640 0.000 0.000 0.197 79 D C 2.001 178.309 176.300 0.013 0.000 0.987 79 D CA 0.670 54.692 54.000 0.036 0.000 0.829 79 D CB -0.276 40.536 40.800 0.020 0.000 0.961 79 D HN 0.323 nan 8.370 nan 0.000 0.460 80 L N 0.221 121.444 121.223 -0.000 0.000 2.017 80 L HA -0.157 4.183 4.340 0.000 0.000 0.208 80 L C 2.572 179.403 176.870 -0.065 0.000 1.073 80 L CA 0.730 55.554 54.840 -0.026 0.000 0.745 80 L CB -0.426 41.617 42.059 -0.026 0.000 0.894 80 L HN -0.050 nan 8.230 nan 0.000 0.432 81 V N -0.706 119.148 119.914 -0.100 0.000 2.295 81 V HA -0.305 3.815 4.120 0.000 0.000 0.246 81 V C 2.609 178.570 176.094 -0.223 0.000 1.049 81 V CA 1.559 63.698 62.300 -0.267 0.000 1.024 81 V CB -0.438 31.055 31.823 -0.551 0.000 0.648 81 V HN 0.349 nan 8.190 nan 0.000 0.447 82 M N 0.122 119.686 119.600 -0.059 0.000 2.065 82 M HA -0.184 4.296 4.480 0.000 0.000 0.259 82 M C 2.188 178.483 176.300 -0.008 0.000 1.069 82 M CA 1.827 57.147 55.300 0.033 0.000 1.110 82 M CB -1.524 31.141 32.600 0.109 0.000 1.328 82 M HN 0.436 nan 8.290 nan 0.000 0.405 83 N N -0.138 118.555 118.700 -0.012 0.000 2.120 83 N HA -0.115 4.625 4.740 0.000 0.000 0.188 83 N C 1.663 177.158 175.510 -0.024 0.000 1.024 83 N CA 1.269 54.311 53.050 -0.013 0.000 0.852 83 N CB -0.158 38.325 38.487 -0.007 0.000 1.003 83 N HN 0.285 nan 8.380 nan 0.000 0.424 84 M N 0.915 120.487 119.600 -0.048 0.000 2.132 84 M HA -0.021 4.459 4.480 0.000 0.000 0.263 84 M C 2.267 178.534 176.300 -0.055 0.000 1.065 84 M CA 0.879 56.148 55.300 -0.051 0.000 1.122 84 M CB -1.094 31.458 32.600 -0.080 0.000 1.365 84 M HN 0.104 nan 8.290 nan 0.000 0.411 85 L N -0.428 120.741 121.223 -0.089 0.000 2.027 85 L HA -0.239 4.101 4.340 0.000 0.000 0.206 85 L C 2.473 179.327 176.870 -0.027 0.000 1.074 85 L CA 1.263 56.058 54.840 -0.075 0.000 0.745 85 L CB -0.607 41.388 42.059 -0.107 0.000 0.898 85 L HN 0.306 nan 8.230 nan 0.000 0.433 86 K N 0.133 120.516 120.400 -0.029 0.000 2.026 86 K HA -0.150 4.170 4.320 0.000 0.000 0.208 86 K C 2.136 178.696 176.600 -0.067 0.000 1.048 86 K CA 1.808 58.063 56.287 -0.052 0.000 0.929 86 K CB -0.261 32.210 32.500 -0.049 0.000 0.713 86 K HN 0.343 nan 8.250 nan 0.000 0.439 87 S N 0.612 116.314 115.700 0.003 0.000 2.603 87 S HA -0.076 4.394 4.470 0.000 0.000 0.229 87 S C 1.826 176.575 174.600 0.248 0.000 0.972 87 S CA 1.054 59.319 58.200 0.109 0.000 0.935 87 S CB -0.227 63.028 63.200 0.092 0.000 0.769 87 S HN 0.288 nan 8.310 nan 0.000 0.536 88 S N 0.437 116.229 115.700 0.154 0.000 2.489 88 S HA 0.119 4.589 4.470 0.000 0.000 0.228 88 S C 0.716 175.514 174.600 0.329 0.000 0.995 88 S CA 0.092 58.395 58.200 0.173 0.000 0.934 88 S CB -1.082 62.156 63.200 0.064 0.000 0.771 88 S HN 0.474 nan 8.310 nan 0.000 0.522 89 F N -0.155 119.802 119.950 0.011 0.000 3.006 89 F HA -0.278 4.249 4.527 -0.000 0.000 0.289 89 F C 1.369 177.193 175.800 0.040 0.000 0.772 89 F CA 0.282 58.294 58.000 0.020 0.000 1.162 89 F CB -1.625 37.382 39.000 0.013 0.000 1.382 89 F HN 0.425 nan 8.300 nan 0.000 0.406 90 A N -1.106 121.824 122.820 0.182 0.000 2.431 90 A HA 0.468 4.788 4.320 0.000 0.000 0.239 90 A C 1.046 178.754 177.584 0.206 0.000 1.230 90 A CA 0.876 53.033 52.037 0.200 0.000 0.928 90 A CB 0.088 19.208 19.000 0.200 0.000 1.006 90 A HN 0.402 nan 8.150 nan 0.000 0.520 91 T N -4.407 110.217 114.554 0.118 0.000 2.930 91 T HA 0.459 4.809 4.350 0.000 0.000 0.290 91 T C 0.547 175.278 174.700 0.052 0.000 1.052 91 T CA -0.040 62.128 62.100 0.113 0.000 1.017 91 T CB 1.451 70.378 68.868 0.098 0.000 1.137 91 T HN 0.696 nan 8.240 nan 0.000 0.511 92 C N -0.200 119.135 119.300 0.059 0.000 3.685 92 C HA 0.655 5.115 4.460 0.000 0.000 0.513 92 C C -0.174 174.838 174.990 0.036 0.000 1.448 92 C CA -0.347 58.687 59.018 0.026 0.000 2.275 92 C CB -0.511 27.236 27.740 0.011 0.000 3.373 92 C HN 0.662 nan 8.230 nan 0.000 0.627 93 V N 2.347 122.301 119.914 0.067 0.000 2.623 93 V HA 0.560 4.680 4.120 0.000 0.000 0.304 93 V C -0.997 175.166 176.094 0.115 0.000 1.054 93 V CA -0.165 62.177 62.300 0.071 0.000 0.882 93 V CB 1.805 33.661 31.823 0.055 0.000 1.002 93 V HN 0.392 nan 8.190 nan 0.000 0.424 94 L N 5.229 126.523 121.223 0.118 0.000 2.372 94 L HA 0.672 5.013 4.340 0.000 0.000 0.274 94 L C -0.818 176.109 176.870 0.096 0.000 0.988 94 L CA -0.744 54.208 54.840 0.186 0.000 0.833 94 L CB 2.094 44.302 42.059 0.249 0.000 1.236 94 L HN 0.346 nan 8.230 nan 0.000 0.410 95 V N 2.021 121.960 119.914 0.043 0.000 2.384 95 V HA 0.491 4.612 4.120 0.000 0.000 0.287 95 V C -0.019 175.811 176.094 -0.440 0.000 1.020 95 V CA -0.249 61.993 62.300 -0.096 0.000 0.850 95 V CB 1.735 33.556 31.823 -0.004 0.000 0.987 95 V HN 0.791 nan 8.190 nan 0.000 0.436 96 S N 2.558 117.941 115.700 -0.528 0.000 2.536 96 S HA 0.352 4.822 4.470 0.000 0.000 0.298 96 S C 0.792 175.017 174.600 -0.624 0.000 1.083 96 S CA -0.511 57.146 58.200 -0.904 0.000 0.995 96 S CB 1.922 64.644 63.200 -0.797 0.000 1.058 96 S HN 0.823 nan 8.310 nan 0.000 0.488 97 E N 1.966 121.596 120.200 -0.949 0.000 2.209 97 E HA -0.128 4.222 4.350 0.000 0.000 0.196 97 E C 0.780 177.182 176.600 -0.331 0.000 0.993 97 E CA 1.236 57.148 56.400 -0.814 0.000 0.819 97 E CB 0.132 29.410 29.700 -0.703 0.000 0.745 97 E HN 0.683 nan 8.360 nan 0.000 0.477 98 E N 0.619 120.661 120.200 -0.263 0.000 2.435 98 E HA 0.006 4.356 4.350 0.000 0.000 0.195 98 E C -0.212 176.323 176.600 -0.108 0.000 1.029 98 E CA 0.317 56.633 56.400 -0.141 0.000 0.865 98 E CB 0.267 29.921 29.700 -0.077 0.000 0.833 98 E HN 0.263 nan 8.360 nan 0.000 0.510 99 D N 0.440 120.782 120.400 -0.097 0.000 2.362 99 D HA 0.083 4.723 4.640 0.000 0.000 0.247 99 D C 0.792 177.107 176.300 0.025 0.000 1.050 99 D CA -0.284 53.693 54.000 -0.038 0.000 0.839 99 D CB 2.386 43.180 40.800 -0.010 0.000 1.283 99 D HN -0.151 nan 8.370 nan 0.000 0.477 100 K N 1.254 121.611 120.400 -0.071 0.000 2.026 100 K HA -0.106 4.214 4.320 0.000 0.000 0.208 100 K C 0.346 176.910 176.600 -0.060 0.000 1.048 100 K CA 1.087 57.285 56.287 -0.148 0.000 0.929 100 K CB 0.244 32.503 32.500 -0.401 0.000 0.713 100 K HN 0.454 nan 8.250 nan 0.000 0.439 101 H N -0.771 118.369 119.070 0.118 0.000 2.525 101 H HA 0.367 4.923 4.556 0.000 0.000 0.340 101 H C -0.624 174.725 175.328 0.035 0.000 1.168 101 H CA -0.533 55.556 56.048 0.068 0.000 1.247 101 H CB 1.489 31.273 29.762 0.038 0.000 1.568 101 H HN 0.274 nan 8.280 nan 0.000 0.536 102 A N 2.409 125.313 122.820 0.140 0.000 2.462 102 A HA 0.216 4.537 4.320 0.000 0.000 0.243 102 A C 0.211 177.838 177.584 0.071 0.000 1.076 102 A CA -0.297 51.776 52.037 0.059 0.000 0.773 102 A CB -0.180 18.837 19.000 0.028 0.000 1.010 102 A HN 0.435 nan 8.150 nan 0.000 0.493 103 I N 3.355 123.960 120.570 0.059 0.000 2.342 103 I HA 0.189 4.359 4.170 0.000 0.000 0.291 103 I C -0.104 176.040 176.117 0.046 0.000 1.010 103 I CA -0.509 60.827 61.300 0.059 0.000 1.308 103 I CB 0.932 38.974 38.000 0.070 0.000 1.400 103 I HN 0.336 nan 8.210 nan 0.000 0.488 104 I N 7.249 127.836 120.570 0.029 0.000 2.321 104 I HA 0.235 4.406 4.170 0.000 0.000 0.291 104 I C 0.373 176.492 176.117 0.003 0.000 0.998 104 I CA -0.742 60.566 61.300 0.014 0.000 1.227 104 I CB 1.137 39.138 38.000 0.002 0.000 1.368 104 I HN 0.079 nan 8.210 nan 0.000 0.466 105 V N 6.273 126.186 119.914 -0.002 0.000 2.655 105 V HA 0.014 4.134 4.120 0.000 0.000 0.300 105 V C 1.004 177.069 176.094 -0.048 0.000 1.044 105 V CA -0.543 61.739 62.300 -0.030 0.000 1.095 105 V CB 0.149 31.946 31.823 -0.043 0.000 0.952 105 V HN 0.613 nan 8.190 nan 0.000 0.485 106 E N 5.667 125.828 120.200 -0.065 0.000 2.437 106 E HA 0.029 4.379 4.350 0.000 0.000 0.263 106 E C -1.489 175.061 176.600 -0.084 0.000 1.030 106 E CA -1.516 54.844 56.400 -0.066 0.000 0.934 106 E CB 0.400 30.059 29.700 -0.069 0.000 0.943 106 E HN 0.409 nan 8.360 nan 0.000 0.444 107 P HA -0.207 nan 4.420 nan 0.000 0.217 107 P C 0.624 177.886 177.300 -0.064 0.000 1.158 107 P CA 1.545 64.617 63.100 -0.048 0.000 0.887 107 P CB 0.217 31.901 31.700 -0.027 0.000 0.792 108 E N -1.009 119.146 120.200 -0.074 0.000 2.516 108 E HA -0.097 4.253 4.350 0.000 0.000 0.199 108 E C 0.917 177.365 176.600 -0.253 0.000 1.069 108 E CA 0.653 57.012 56.400 -0.069 0.000 0.876 108 E CB -0.177 29.510 29.700 -0.020 0.000 0.843 108 E HN 0.378 nan 8.360 nan 0.000 0.530 109 K N 0.296 120.450 120.400 -0.410 0.000 2.501 109 K HA 0.180 4.500 4.320 0.000 0.000 0.204 109 K C -0.163 176.172 176.600 -0.442 0.000 1.067 109 K CA -0.230 55.525 56.287 -0.887 0.000 1.060 109 K CB 0.990 32.995 32.500 -0.826 0.000 0.873 109 K HN -0.106 nan 8.250 nan 0.000 0.540 110 R N 1.156 121.538 120.500 -0.196 0.000 2.491 110 R HA 0.253 4.593 4.340 0.000 0.000 0.283 110 R C 0.443 176.739 176.300 -0.008 0.000 1.072 110 R CA -0.031 56.022 56.100 -0.079 0.000 1.048 110 R CB 1.033 31.305 30.300 -0.047 0.000 0.983 110 R HN 0.099 nan 8.270 nan 0.000 0.450 111 G N 0.586 109.397 108.800 0.019 0.000 3.042 111 G HA2 0.263 4.224 3.960 0.000 0.000 0.278 111 G HA3 0.263 4.224 3.960 0.000 0.000 0.278 111 G C 0.107 175.005 174.900 -0.004 0.000 1.371 111 G CA -0.750 44.380 45.100 0.051 0.000 1.009 111 G HN 0.588 nan 8.290 nan 0.000 0.523 112 K N -1.475 118.869 120.400 -0.094 0.000 2.487 112 K HA 0.209 4.529 4.320 0.000 0.000 0.192 112 K C -0.614 175.794 176.600 -0.320 0.000 1.027 112 K CA 0.262 56.405 56.287 -0.240 0.000 1.054 112 K CB -0.057 32.220 32.500 -0.373 0.000 0.824 112 K HN 0.330 nan 8.250 nan 0.000 0.510 113 Y N 0.491 120.817 120.300 0.044 0.000 2.419 113 Y HA 0.416 4.966 4.550 -0.000 0.000 0.328 113 Y C -0.083 175.863 175.900 0.077 0.000 1.162 113 Y CA -1.336 56.800 58.100 0.061 0.000 1.174 113 Y CB 1.742 40.231 38.460 0.048 0.000 1.228 113 Y HN -0.317 nan 8.280 nan 0.000 0.473 114 V N 3.268 123.365 119.914 0.306 0.000 2.495 114 V HA 0.532 4.653 4.120 0.000 0.000 0.298 114 V C -0.820 175.450 176.094 0.293 0.000 1.031 114 V CA -0.881 61.566 62.300 0.246 0.000 0.871 114 V CB 1.572 33.520 31.823 0.209 0.000 0.988 114 V HN 0.507 nan 8.190 nan 0.000 0.432 115 V N 3.411 123.486 119.914 0.268 0.000 2.487 115 V HA 0.448 4.568 4.120 0.000 0.000 0.298 115 V C -0.341 175.987 176.094 0.390 0.000 1.028 115 V CA -0.479 62.009 62.300 0.313 0.000 0.860 115 V CB 1.772 33.752 31.823 0.261 0.000 0.991 115 V HN 0.965 nan 8.190 nan 0.000 0.427 116 C N 6.256 125.794 119.300 0.396 0.000 2.322 116 C HA 0.911 5.371 4.460 0.000 0.000 0.324 116 C C -0.295 174.956 174.990 0.435 0.000 1.284 116 C CA -0.793 58.428 59.018 0.338 0.000 1.606 116 C CB -0.245 27.700 27.740 0.342 0.000 2.251 116 C HN 0.863 nan 8.230 nan 0.000 0.502 117 F N 0.354 120.427 119.950 0.206 0.000 2.686 117 F HA 0.682 5.209 4.527 -0.000 0.000 0.311 117 F C -1.200 174.614 175.800 0.023 0.000 1.128 117 F CA -1.084 57.024 58.000 0.181 0.000 0.946 117 F CB 1.092 40.194 39.000 0.169 0.000 1.336 117 F HN 0.317 nan 8.300 nan 0.000 0.457 118 D N 3.255 123.804 120.400 0.249 0.000 2.461 118 D HA 0.384 5.025 4.640 0.000 0.000 0.240 118 D C -1.788 174.682 176.300 0.284 0.000 1.094 118 D CA -2.648 51.403 54.000 0.085 0.000 0.868 118 D CB 1.946 42.830 40.800 0.140 0.000 1.062 118 D HN 0.281 nan 8.370 nan 0.000 0.530 119 P HA -0.123 nan 4.420 nan 0.000 0.216 119 P C 0.337 177.776 177.300 0.232 0.000 1.153 119 P CA 0.540 63.837 63.100 0.328 0.000 0.858 119 P CB 0.778 32.656 31.700 0.297 0.000 0.789 120 L N 0.106 121.432 121.223 0.172 0.000 2.492 120 L HA 0.365 4.705 4.340 0.000 0.000 0.259 120 L C -1.070 175.879 176.870 0.131 0.000 1.229 120 L CA -1.083 53.856 54.840 0.165 0.000 0.903 120 L CB 0.594 42.716 42.059 0.105 0.000 1.114 120 L HN -0.278 nan 8.230 nan 0.000 0.494 121 D N 2.570 123.056 120.400 0.144 0.000 2.425 121 D HA 0.470 5.110 4.640 0.000 0.000 0.247 121 D C 1.309 177.661 176.300 0.085 0.000 1.147 121 D CA 1.510 55.571 54.000 0.103 0.000 0.879 121 D CB 0.904 41.757 40.800 0.088 0.000 1.179 121 D HN 0.809 nan 8.370 nan 0.000 0.456 122 G N 2.565 111.408 108.800 0.071 0.000 2.157 122 G HA2 -0.336 3.624 3.960 0.000 0.000 0.248 122 G HA3 -0.336 3.624 3.960 0.000 0.000 0.248 122 G C 1.135 176.069 174.900 0.057 0.000 0.979 122 G CA 0.770 45.904 45.100 0.056 0.000 0.650 122 G HN 0.837 nan 8.290 nan 0.000 0.529 123 S N 0.557 116.294 115.700 0.061 0.000 2.447 123 S HA -0.049 4.421 4.470 0.000 0.000 0.233 123 S C 2.589 177.214 174.600 0.042 0.000 1.006 123 S CA 1.763 59.994 58.200 0.051 0.000 0.957 123 S CB -0.456 62.773 63.200 0.048 0.000 0.773 123 S HN 1.739 nan 8.310 nan 0.000 0.507 124 S N 3.100 118.827 115.700 0.045 0.000 2.387 124 S HA -0.118 4.352 4.470 0.000 0.000 0.230 124 S C 1.415 176.039 174.600 0.040 0.000 1.035 124 S CA 1.223 59.449 58.200 0.044 0.000 1.014 124 S CB -0.698 62.535 63.200 0.055 0.000 0.836 124 S HN 0.630 nan 8.310 nan 0.000 0.466 125 N N 0.754 119.478 118.700 0.039 0.000 2.251 125 N HA 0.314 5.054 4.740 0.000 0.000 0.217 125 N C 1.069 176.596 175.510 0.029 0.000 1.124 125 N CA 0.024 53.093 53.050 0.032 0.000 0.843 125 N CB 0.159 38.662 38.487 0.028 0.000 1.024 125 N HN 0.467 nan 8.380 nan 0.000 0.501 126 I N 0.902 121.491 120.570 0.032 0.000 2.623 126 I HA -0.269 3.902 4.170 0.000 0.000 0.261 126 I C 0.951 177.083 176.117 0.026 0.000 1.204 126 I CA 1.313 62.632 61.300 0.030 0.000 1.444 126 I CB 0.207 38.225 38.000 0.030 0.000 1.094 126 I HN -0.021 nan 8.210 nan 0.000 0.451 127 D N 0.399 120.814 120.400 0.026 0.000 2.219 127 D HA -0.141 4.499 4.640 0.000 0.000 0.205 127 D C 1.933 178.245 176.300 0.020 0.000 0.970 127 D CA 1.483 55.498 54.000 0.025 0.000 0.851 127 D CB -0.161 40.655 40.800 0.026 0.000 0.943 127 D HN 0.614 nan 8.370 nan 0.000 0.488 128 C N -0.424 118.888 119.300 0.019 0.000 2.693 128 C HA 0.433 4.894 4.460 0.000 0.000 0.286 128 C C 1.429 176.427 174.990 0.014 0.000 1.277 128 C CA -0.596 58.431 59.018 0.014 0.000 1.705 128 C CB -1.409 26.339 27.740 0.013 0.000 1.879 128 C HN 0.338 nan 8.230 nan 0.000 0.607 129 L N -0.775 120.458 121.223 0.017 0.000 4.040 129 L HA -0.162 4.178 4.340 0.000 0.000 0.410 129 L C 0.676 177.559 176.870 0.023 0.000 1.187 129 L CA 0.355 55.206 54.840 0.019 0.000 0.956 129 L CB -2.225 39.843 42.059 0.014 0.000 2.022 129 L HN 0.522 nan 8.230 nan 0.000 0.897 130 V N 0.647 120.573 119.914 0.020 0.000 2.999 130 V HA 0.158 4.279 4.120 0.000 0.000 0.307 130 V C 1.339 177.452 176.094 0.030 0.000 1.084 130 V CA 0.567 62.876 62.300 0.015 0.000 1.155 130 V CB 1.711 33.536 31.823 0.004 0.000 0.975 130 V HN 0.342 nan 8.190 nan 0.000 0.490 131 S N 4.408 120.124 115.700 0.028 0.000 2.558 131 S HA 0.355 4.825 4.470 0.000 0.000 0.288 131 S C -0.217 174.420 174.600 0.061 0.000 1.318 131 S CA 0.137 58.367 58.200 0.050 0.000 1.056 131 S CB 0.791 64.008 63.200 0.029 0.000 0.853 131 S HN 1.146 nan 8.310 nan 0.000 0.505 132 V N 0.071 120.061 119.914 0.127 0.000 3.158 132 V HA 1.112 5.232 4.120 0.000 0.000 0.311 132 V C 0.213 176.453 176.094 0.243 0.000 1.181 132 V CA -0.495 61.901 62.300 0.161 0.000 1.054 132 V CB 1.682 33.607 31.823 0.171 0.000 1.085 132 V HN 0.981 nan 8.190 nan 0.000 0.446 133 G N -0.513 108.427 108.800 0.234 0.000 2.600 133 G HA2 0.626 4.586 3.960 0.000 0.000 0.293 133 G HA3 0.626 4.586 3.960 0.000 0.000 0.293 133 G C -1.266 173.782 174.900 0.248 0.000 1.408 133 G CA -0.301 44.881 45.100 0.137 0.000 0.782 133 G HN 0.902 nan 8.290 nan 0.000 0.482 134 T N 0.754 115.427 114.554 0.198 0.000 2.807 134 T HA 0.634 4.984 4.350 0.000 0.000 0.279 134 T C -0.251 174.618 174.700 0.283 0.000 0.993 134 T CA -0.100 62.173 62.100 0.288 0.000 0.970 134 T CB 1.065 70.137 68.868 0.340 0.000 0.950 134 T HN 0.416 nan 8.240 nan 0.000 0.441 135 I N 4.205 124.952 120.570 0.295 0.000 2.530 135 I HA 0.711 4.882 4.170 0.000 0.000 0.297 135 I C -0.816 175.518 176.117 0.361 0.000 1.011 135 I CA -1.166 60.278 61.300 0.240 0.000 1.107 135 I CB 1.546 39.643 38.000 0.163 0.000 1.285 135 I HN 0.654 nan 8.210 nan 0.000 0.436 136 F N 2.463 122.518 119.950 0.174 0.000 2.631 136 F HA 0.923 5.450 4.527 0.001 0.000 0.308 136 F C -0.522 175.321 175.800 0.071 0.000 1.097 136 F CA -0.904 57.194 58.000 0.163 0.000 0.952 136 F CB 1.666 40.716 39.000 0.084 0.000 1.307 136 F HN 0.428 nan 8.300 nan 0.000 0.450 137 G N 2.478 111.418 108.800 0.234 0.000 2.719 137 G HA2 0.661 4.621 3.960 0.000 0.000 0.298 137 G HA3 0.661 4.621 3.960 0.000 0.000 0.298 137 G C -1.892 173.010 174.900 0.003 0.000 1.433 137 G CA -0.879 44.207 45.100 -0.023 0.000 1.034 137 G HN 0.799 nan 8.290 nan 0.000 0.517 138 I N 1.663 122.128 120.570 -0.175 0.000 2.406 138 I HA 0.435 4.605 4.170 0.000 0.000 0.290 138 I C -0.986 174.985 176.117 -0.243 0.000 0.999 138 I CA -0.830 60.409 61.300 -0.101 0.000 1.124 138 I CB 1.718 39.662 38.000 -0.093 0.000 1.289 138 I HN 0.383 nan 8.210 nan 0.000 0.441 139 Y N 4.009 124.383 120.300 0.124 0.000 2.524 139 Y HA 0.555 5.105 4.550 0.000 0.000 0.344 139 Y C 0.112 176.156 175.900 0.239 0.000 1.012 139 Y CA -0.882 57.297 58.100 0.132 0.000 1.068 139 Y CB 1.693 40.200 38.460 0.078 0.000 1.249 139 Y HN 0.445 nan 8.280 nan 0.000 0.468 140 R N 2.287 122.996 120.500 0.348 0.000 2.297 140 R HA 0.259 4.599 4.340 0.000 0.000 0.308 140 R C -0.440 175.906 176.300 0.076 0.000 1.029 140 R CA -0.772 55.411 56.100 0.140 0.000 0.929 140 R CB 0.669 31.006 30.300 0.061 0.000 1.046 140 R HN 0.689 nan 8.270 nan 0.000 0.461 141 K N 3.427 123.824 120.400 -0.005 0.000 2.472 141 K HA -0.054 4.266 4.320 0.000 0.000 0.280 141 K C 0.231 176.822 176.600 -0.016 0.000 1.028 141 K CA 0.144 56.428 56.287 -0.005 0.000 1.045 141 K CB 0.681 33.163 32.500 -0.030 0.000 0.902 141 K HN 0.489 nan 8.250 nan 0.000 0.478 142 K N 1.246 121.642 120.400 -0.007 0.000 2.284 142 K HA 0.003 4.323 4.320 0.000 0.000 0.198 142 K C 0.714 177.306 176.600 -0.014 0.000 1.048 142 K CA 0.477 56.759 56.287 -0.007 0.000 0.987 142 K CB 0.348 32.845 32.500 -0.004 0.000 0.800 142 K HN 0.722 nan 8.250 nan 0.000 0.486 143 S N -0.390 115.299 115.700 -0.018 0.000 2.648 143 S HA 0.249 4.720 4.470 0.000 0.000 0.305 143 S C 0.772 175.361 174.600 -0.019 0.000 1.094 143 S CA -0.504 57.686 58.200 -0.017 0.000 0.983 143 S CB 1.731 64.921 63.200 -0.017 0.000 1.101 143 S HN 0.130 nan 8.310 nan 0.000 0.514 144 T N -1.736 112.808 114.554 -0.017 0.000 3.169 144 T HA 0.199 4.549 4.350 0.000 0.000 0.250 144 T C -0.133 174.558 174.700 -0.015 0.000 1.111 144 T CA -0.197 61.893 62.100 -0.017 0.000 1.010 144 T CB -0.688 68.171 68.868 -0.014 0.000 0.984 144 T HN 0.542 nan 8.240 nan 0.000 0.537 145 D N 2.831 123.222 120.400 -0.015 0.000 2.449 145 D HA 0.104 4.745 4.640 0.000 0.000 0.236 145 D C 0.540 176.832 176.300 -0.014 0.000 1.149 145 D CA 0.142 54.134 54.000 -0.014 0.000 0.878 145 D CB 0.454 41.245 40.800 -0.015 0.000 1.198 145 D HN 0.215 nan 8.370 nan 0.000 0.446 146 E N 2.215 122.407 120.200 -0.014 0.000 2.568 146 E HA -0.004 4.346 4.350 0.000 0.000 0.262 146 E C -1.975 174.616 176.600 -0.014 0.000 0.961 146 E CA -0.861 55.531 56.400 -0.014 0.000 0.945 146 E CB -0.035 29.657 29.700 -0.014 0.000 0.924 146 E HN 0.262 nan 8.360 nan 0.000 0.467 147 P HA -0.066 nan 4.420 nan 0.000 0.262 147 P C -0.448 176.846 177.300 -0.010 0.000 1.182 147 P CA 0.329 63.423 63.100 -0.009 0.000 0.761 147 P CB 0.654 32.351 31.700 -0.006 0.000 0.795 148 S N 1.040 116.735 115.700 -0.010 0.000 2.688 148 S HA 0.238 4.708 4.470 0.000 0.000 0.275 148 S C 1.159 175.753 174.600 -0.011 0.000 1.175 148 S CA -0.484 57.709 58.200 -0.012 0.000 0.818 148 S CB 1.189 64.378 63.200 -0.018 0.000 1.157 148 S HN 0.457 nan 8.310 nan 0.000 0.482 149 E N 0.893 121.087 120.200 -0.011 0.000 2.209 149 E HA -0.165 4.185 4.350 0.000 0.000 0.196 149 E C 1.402 177.984 176.600 -0.030 0.000 0.993 149 E CA 1.103 57.495 56.400 -0.014 0.000 0.819 149 E CB -0.462 29.236 29.700 -0.004 0.000 0.745 149 E HN 0.625 nan 8.360 nan 0.000 0.477 150 K N 0.660 121.042 120.400 -0.030 0.000 2.211 150 K HA -0.141 4.179 4.320 0.000 0.000 0.204 150 K C 1.561 178.128 176.600 -0.055 0.000 1.047 150 K CA 1.444 57.706 56.287 -0.041 0.000 0.935 150 K CB -0.070 32.410 32.500 -0.033 0.000 0.728 150 K HN 0.250 nan 8.250 nan 0.000 0.452 151 D N 0.519 120.892 120.400 -0.044 0.000 2.309 151 D HA -0.113 4.527 4.640 0.000 0.000 0.212 151 D C 1.348 177.597 176.300 -0.086 0.000 0.968 151 D CA 0.837 54.808 54.000 -0.049 0.000 0.882 151 D CB 0.168 40.957 40.800 -0.018 0.000 0.918 151 D HN 0.227 nan 8.370 nan 0.000 0.503 152 A N 0.092 122.861 122.820 -0.086 0.000 2.308 152 A HA 0.154 4.474 4.320 0.000 0.000 0.217 152 A C 1.325 178.787 177.584 -0.205 0.000 1.216 152 A CA -0.197 51.765 52.037 -0.125 0.000 0.864 152 A CB -0.048 18.928 19.000 -0.039 0.000 0.902 152 A HN 0.120 nan 8.150 nan 0.000 0.499 153 L N 1.187 122.307 121.223 -0.172 0.000 2.796 153 L HA 0.187 4.527 4.340 0.000 0.000 0.235 153 L C -0.151 176.599 176.870 -0.199 0.000 1.344 153 L CA -0.008 54.736 54.840 -0.159 0.000 1.245 153 L CB -0.379 41.621 42.059 -0.098 0.000 1.556 153 L HN 0.428 nan 8.230 nan 0.000 0.423 154 Q N 1.656 121.244 119.800 -0.354 0.000 2.306 154 Q HA 0.455 4.795 4.340 0.000 0.000 0.265 154 Q C -2.294 173.555 176.000 -0.252 0.000 1.022 154 Q CA -2.031 53.562 55.803 -0.349 0.000 0.853 154 Q CB 2.220 30.615 28.738 -0.571 0.000 1.327 154 Q HN 0.063 nan 8.270 nan 0.000 0.449 155 P HA -0.032 nan 4.420 nan 0.000 0.271 155 P C 0.325 177.735 177.300 0.183 0.000 1.218 155 P CA 0.117 63.239 63.100 0.036 0.000 0.780 155 P CB 0.792 32.519 31.700 0.045 0.000 0.901 156 G N 2.551 111.480 108.800 0.215 0.000 2.499 156 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 156 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 156 G C 1.608 176.662 174.900 0.256 0.000 1.109 156 G CA 0.393 45.666 45.100 0.288 0.000 0.749 156 G HN 0.430 nan 8.290 nan 0.000 0.568 157 R N 0.854 121.481 120.500 0.211 0.000 2.200 157 R HA -0.019 4.321 4.340 0.000 0.000 0.234 157 R C 1.600 178.025 176.300 0.208 0.000 1.127 157 R CA 1.152 57.366 56.100 0.191 0.000 0.989 157 R CB -0.354 30.024 30.300 0.129 0.000 0.869 157 R HN 0.265 nan 8.270 nan 0.000 0.459 158 N N -0.271 118.586 118.700 0.261 0.000 2.398 158 N HA 0.047 4.787 4.740 0.000 0.000 0.188 158 N C -0.307 175.331 175.510 0.213 0.000 1.122 158 N CA 0.118 53.330 53.050 0.270 0.000 0.866 158 N CB 0.038 38.706 38.487 0.301 0.000 0.970 158 N HN 0.184 nan 8.380 nan 0.000 0.462 159 L N 0.960 122.161 121.223 -0.036 0.000 2.559 159 L HA -0.048 4.292 4.340 0.000 0.000 0.282 159 L C 1.696 178.364 176.870 -0.338 0.000 1.232 159 L CA -0.196 54.301 54.840 -0.572 0.000 0.885 159 L CB 0.696 42.160 42.059 -0.991 0.000 1.131 159 L HN 0.024 nan 8.230 nan 0.000 0.498 160 V N 0.115 119.851 119.914 -0.296 0.000 3.125 160 V HA 0.533 4.653 4.120 0.000 0.000 0.249 160 V C 0.599 176.609 176.094 -0.139 0.000 1.113 160 V CA 0.733 62.977 62.300 -0.093 0.000 1.106 160 V CB 0.178 32.020 31.823 0.032 0.000 0.768 160 V HN 0.763 nan 8.190 nan 0.000 0.468 161 A N -0.710 121.926 122.820 -0.306 0.000 2.594 161 A HA 0.966 5.287 4.320 0.000 0.000 0.296 161 A C -0.716 176.690 177.584 -0.297 0.000 1.061 161 A CA 0.010 51.930 52.037 -0.194 0.000 0.689 161 A CB 1.309 20.286 19.000 -0.038 0.000 1.280 161 A HN 1.851 nan 8.150 nan 0.000 0.406 162 A N -0.233 122.458 122.820 -0.216 0.000 2.601 162 A HA 1.055 5.375 4.320 0.000 0.000 0.291 162 A C -0.036 177.233 177.584 -0.524 0.000 1.075 162 A CA 0.242 52.044 52.037 -0.391 0.000 0.671 162 A CB 0.817 19.570 19.000 -0.411 0.000 1.277 162 A HN 2.835 nan 8.150 nan 0.000 0.417 163 G N -1.178 106.966 108.800 -1.093 0.000 2.360 163 G HA2 0.690 4.650 3.960 0.000 0.000 0.276 163 G HA3 0.690 4.650 3.960 0.000 0.000 0.276 163 G C -1.366 173.029 174.900 -0.842 0.000 1.256 163 G CA 0.605 45.192 45.100 -0.855 0.000 0.890 163 G HN 2.355 nan 8.290 nan 0.000 0.486 164 Y N -2.684 117.375 120.300 -0.401 0.000 2.677 164 Y HA 0.828 5.378 4.550 0.000 0.000 0.334 164 Y C -0.429 175.428 175.900 -0.072 0.000 1.196 164 Y CA -1.214 56.796 58.100 -0.151 0.000 1.059 164 Y CB 1.093 39.459 38.460 -0.156 0.000 1.315 164 Y HN 1.538 nan 8.280 nan 0.000 0.455 165 A N 2.083 124.958 122.820 0.091 0.000 2.318 165 A HA 0.711 5.031 4.320 0.000 0.000 0.317 165 A C -2.011 175.350 177.584 -0.372 0.000 1.159 165 A CA -0.686 51.242 52.037 -0.182 0.000 0.799 165 A CB 1.296 20.163 19.000 -0.222 0.000 1.194 165 A HN 0.908 nan 8.150 nan 0.000 0.479 166 L N 2.827 123.849 121.223 -0.335 0.000 2.287 166 L HA 0.634 4.975 4.340 0.000 0.000 0.287 166 L C -1.581 175.063 176.870 -0.376 0.000 1.022 166 L CA -0.360 54.285 54.840 -0.325 0.000 0.814 166 L CB 0.581 42.523 42.059 -0.196 0.000 1.217 166 L HN 0.560 nan 8.230 nan 0.000 0.420 167 Y N 5.476 125.810 120.300 0.056 0.000 2.907 167 Y HA 0.634 5.184 4.550 0.000 0.000 0.332 167 Y C 0.931 176.851 175.900 0.032 0.000 1.211 167 Y CA -0.182 57.947 58.100 0.049 0.000 1.387 167 Y CB 0.381 38.871 38.460 0.050 0.000 1.396 167 Y HN 0.736 nan 8.280 nan 0.000 0.519 168 G N 0.279 109.139 108.800 0.099 0.000 3.134 168 G HA2 0.153 4.113 3.960 0.000 0.000 0.158 168 G HA3 0.153 4.113 3.960 0.000 0.000 0.158 168 G C 1.109 176.053 174.900 0.072 0.000 1.334 168 G CA 0.007 45.152 45.100 0.075 0.000 1.001 168 G HN 0.382 nan 8.290 nan 0.000 0.600 169 S N -0.426 115.308 115.700 0.058 0.000 2.387 169 S HA 0.231 4.702 4.470 0.000 0.000 0.230 169 S C 1.034 175.664 174.600 0.050 0.000 1.035 169 S CA 1.420 59.650 58.200 0.049 0.000 1.014 169 S CB -0.397 62.830 63.200 0.046 0.000 0.836 169 S HN 1.405 nan 8.310 nan 0.000 0.466 170 A N 0.010 122.863 122.820 0.055 0.000 2.532 170 A HA 0.703 5.023 4.320 0.000 0.000 0.290 170 A C -0.553 177.073 177.584 0.070 0.000 1.143 170 A CA -0.725 51.345 52.037 0.055 0.000 0.728 170 A CB 1.145 20.171 19.000 0.043 0.000 1.317 170 A HN 0.147 nan 8.150 nan 0.000 0.414 171 T N 1.730 116.336 114.554 0.087 0.000 2.767 171 T HA 0.563 4.913 4.350 0.000 0.000 0.284 171 T C -0.319 174.466 174.700 0.142 0.000 0.973 171 T CA 0.116 62.290 62.100 0.123 0.000 0.996 171 T CB 0.356 69.354 68.868 0.217 0.000 0.927 171 T HN 0.608 nan 8.240 nan 0.000 0.456 172 M N 4.649 124.292 119.600 0.071 0.000 2.464 172 M HA 0.579 5.059 4.480 0.000 0.000 0.308 172 M C -1.897 174.388 176.300 -0.026 0.000 1.127 172 M CA -1.090 54.258 55.300 0.080 0.000 0.913 172 M CB 1.646 34.220 32.600 -0.043 0.000 1.689 172 M HN 0.347 nan 8.290 nan 0.000 0.445 173 L N 5.862 127.055 121.223 -0.049 0.000 2.305 173 L HA 0.593 4.933 4.340 0.000 0.000 0.284 173 L C -1.686 175.054 176.870 -0.215 0.000 1.013 173 L CA -0.504 54.165 54.840 -0.286 0.000 0.819 173 L CB 1.625 43.229 42.059 -0.757 0.000 1.227 173 L HN 0.587 nan 8.230 nan 0.000 0.417 174 V N 6.586 126.230 119.914 -0.450 0.000 2.347 174 V HA 0.371 4.491 4.120 0.000 0.000 0.280 174 V C -0.175 175.714 176.094 -0.342 0.000 1.021 174 V CA -0.627 61.395 62.300 -0.464 0.000 0.847 174 V CB 1.722 32.986 31.823 -0.931 0.000 0.990 174 V HN 0.627 nan 8.190 nan 0.000 0.444 175 L N 5.617 126.784 121.223 -0.093 0.000 2.325 175 L HA 0.918 5.258 4.340 0.000 0.000 0.281 175 L C 0.015 176.909 176.870 0.041 0.000 1.004 175 L CA -0.204 54.638 54.840 0.003 0.000 0.823 175 L CB 1.364 43.462 42.059 0.065 0.000 1.236 175 L HN 0.684 nan 8.230 nan 0.000 0.415 176 A N 6.607 129.467 122.820 0.067 0.000 2.342 176 A HA 0.943 5.263 4.320 0.000 0.000 0.323 176 A C -0.667 177.106 177.584 0.315 0.000 1.125 176 A CA -0.554 51.577 52.037 0.156 0.000 0.785 176 A CB 1.012 20.107 19.000 0.159 0.000 1.221 176 A HN 0.821 nan 8.150 nan 0.000 0.463 177 M N 0.343 120.106 119.600 0.272 0.000 3.079 177 M HA 0.259 4.740 4.480 0.000 0.000 0.277 177 M C 0.016 176.433 176.300 0.195 0.000 1.317 177 M CA -0.625 54.849 55.300 0.291 0.000 0.793 177 M CB 1.078 33.797 32.600 0.199 0.000 1.690 177 M HN 0.704 nan 8.290 nan 0.000 0.451 178 D N 0.601 121.104 120.400 0.172 0.000 2.149 178 D HA -0.139 4.501 4.640 0.000 0.000 0.198 178 D C 1.772 178.112 176.300 0.067 0.000 0.990 178 D CA 1.965 56.025 54.000 0.100 0.000 0.839 178 D CB 0.115 40.971 40.800 0.093 0.000 0.948 178 D HN 0.666 nan 8.370 nan 0.000 0.460 179 C N -1.478 117.877 119.300 0.092 0.000 2.511 179 C HA 0.579 5.039 4.460 0.000 0.000 0.277 179 C C 1.317 176.361 174.990 0.090 0.000 1.451 179 C CA 0.038 59.111 59.018 0.092 0.000 1.735 179 C CB -1.274 26.539 27.740 0.121 0.000 1.704 179 C HN 0.390 nan 8.230 nan 0.000 0.571 180 G N -0.512 108.330 108.800 0.069 0.000 2.331 180 G HA2 0.233 4.193 3.960 0.000 0.000 0.479 180 G HA3 0.233 4.193 3.960 0.000 0.000 0.479 180 G C -1.209 173.710 174.900 0.032 0.000 1.262 180 G CA -0.229 44.888 45.100 0.028 0.000 1.029 180 G HN 0.693 nan 8.290 nan 0.000 0.487 181 V N 1.154 121.061 119.914 -0.012 0.000 2.398 181 V HA 0.636 4.756 4.120 0.000 0.000 0.286 181 V C -0.058 175.984 176.094 -0.086 0.000 1.026 181 V CA -0.690 61.590 62.300 -0.033 0.000 0.868 181 V CB 1.367 33.161 31.823 -0.048 0.000 0.982 181 V HN 0.685 nan 8.190 nan 0.000 0.443 182 N N 2.594 121.223 118.700 -0.117 0.000 2.258 182 N HA 0.604 5.344 4.740 0.000 0.000 0.299 182 N C -1.231 174.091 175.510 -0.314 0.000 1.047 182 N CA -0.428 52.433 53.050 -0.315 0.000 0.814 182 N CB 1.805 39.959 38.487 -0.555 0.000 1.413 182 N HN 0.612 nan 8.380 nan 0.000 0.478 183 C N 2.105 121.122 119.300 -0.471 0.000 2.303 183 C HA 0.573 5.033 4.460 0.000 0.000 0.326 183 C C -0.882 173.810 174.990 -0.497 0.000 1.285 183 C CA -0.823 58.014 59.018 -0.302 0.000 1.675 183 C CB -1.255 26.398 27.740 -0.147 0.000 2.289 183 C HN 0.581 nan 8.230 nan 0.000 0.512 184 F N 2.820 122.699 119.950 -0.118 0.000 2.507 184 F HA 0.600 5.128 4.527 0.001 0.000 0.325 184 F C 0.150 176.034 175.800 0.140 0.000 1.116 184 F CA -0.958 57.038 58.000 -0.007 0.000 0.930 184 F CB 1.275 40.260 39.000 -0.024 0.000 1.146 184 F HN 0.379 nan 8.300 nan 0.000 0.447 185 M N 4.105 123.873 119.600 0.280 0.000 2.209 185 M HA 0.480 4.960 4.480 0.000 0.000 0.355 185 M C -1.254 175.156 176.300 0.182 0.000 1.171 185 M CA -0.914 54.512 55.300 0.209 0.000 1.069 185 M CB 1.075 33.726 32.600 0.086 0.000 1.622 185 M HN 0.531 nan 8.290 nan 0.000 0.459 186 L N 5.287 126.541 121.223 0.052 0.000 2.361 186 L HA 0.327 4.667 4.340 0.000 0.000 0.278 186 L C -0.756 176.006 176.870 -0.181 0.000 1.113 186 L CA 0.464 55.090 54.840 -0.357 0.000 0.849 186 L CB 0.199 41.926 42.059 -0.553 0.000 1.155 186 L HN 0.643 nan 8.230 nan 0.000 0.452 187 D N 7.207 127.503 120.400 -0.172 0.000 2.411 187 D HA 0.277 4.917 4.640 0.000 0.000 0.225 187 D C -1.914 174.318 176.300 -0.113 0.000 1.156 187 D CA -2.067 51.876 54.000 -0.095 0.000 0.874 187 D CB 1.747 42.513 40.800 -0.057 0.000 1.034 187 D HN 0.394 nan 8.370 nan 0.000 0.502 188 P HA -0.083 nan 4.420 nan 0.000 0.221 188 P C 0.969 178.234 177.300 -0.058 0.000 1.145 188 P CA 0.835 63.889 63.100 -0.076 0.000 0.795 188 P CB 0.293 31.963 31.700 -0.048 0.000 0.775 189 A N -0.067 122.725 122.820 -0.046 0.000 1.969 189 A HA -0.109 4.212 4.320 0.000 0.000 0.218 189 A C 1.886 179.448 177.584 -0.036 0.000 1.169 189 A CA 1.623 53.640 52.037 -0.034 0.000 0.635 189 A CB -1.177 17.808 19.000 -0.025 0.000 0.810 189 A HN 0.392 nan 8.150 nan 0.000 0.445 190 I N -5.968 114.573 120.570 -0.047 0.000 4.338 190 I HA 0.495 4.665 4.170 0.000 0.000 0.329 190 I C 0.952 177.032 176.117 -0.062 0.000 1.378 190 I CA 0.222 61.496 61.300 -0.043 0.000 1.170 190 I CB 0.003 37.985 38.000 -0.030 0.000 1.206 190 I HN 0.269 nan 8.210 nan 0.000 0.432 191 G N 2.320 111.062 108.800 -0.095 0.000 2.366 191 G HA2 -0.308 3.652 3.960 0.000 0.000 0.299 191 G HA3 -0.308 3.652 3.960 0.000 0.000 0.299 191 G C -0.333 174.476 174.900 -0.152 0.000 1.020 191 G CA 0.832 45.850 45.100 -0.137 0.000 1.026 191 G HN 0.665 nan 8.290 nan 0.000 0.512 192 E N -0.969 119.128 120.200 -0.171 0.000 2.256 192 E HA 0.673 5.023 4.350 0.000 0.000 0.268 192 E C -0.564 175.954 176.600 -0.136 0.000 0.877 192 E CA -1.041 55.297 56.400 -0.102 0.000 0.757 192 E CB 0.620 30.307 29.700 -0.021 0.000 1.183 192 E HN 0.071 nan 8.360 nan 0.000 0.418 193 F N 4.611 124.578 119.950 0.028 0.000 2.413 193 F HA 0.291 4.818 4.527 -0.000 0.000 0.359 193 F C 0.022 175.921 175.800 0.164 0.000 1.122 193 F CA -0.481 57.561 58.000 0.070 0.000 1.160 193 F CB 0.445 39.438 39.000 -0.011 0.000 1.146 193 F HN 0.321 nan 8.300 nan 0.000 0.514 194 I N 5.411 126.168 120.570 0.312 0.000 2.331 194 I HA 0.117 4.287 4.170 0.000 0.000 0.292 194 I C -0.121 176.105 176.117 0.182 0.000 0.998 194 I CA -0.966 60.468 61.300 0.223 0.000 1.267 194 I CB 1.124 39.182 38.000 0.097 0.000 1.386 194 I HN 0.305 nan 8.210 nan 0.000 0.476 195 L N 8.766 130.038 121.223 0.082 0.000 2.500 195 L HA 0.088 4.428 4.340 0.000 0.000 0.272 195 L C 0.824 177.539 176.870 -0.258 0.000 1.149 195 L CA 0.575 55.177 54.840 -0.396 0.000 0.897 195 L CB 0.648 42.453 42.059 -0.423 0.000 1.178 195 L HN 0.535 nan 8.230 nan 0.000 0.473 196 V N -0.137 119.605 119.914 -0.287 0.000 3.612 196 V HA 0.492 4.612 4.120 0.000 0.000 0.268 196 V C -0.153 175.832 176.094 -0.181 0.000 1.365 196 V CA 0.082 62.282 62.300 -0.167 0.000 1.044 196 V CB 0.302 32.070 31.823 -0.091 0.000 0.820 196 V HN 0.711 nan 8.190 nan 0.000 0.444 197 D N 1.752 121.994 120.400 -0.265 0.000 2.602 197 D HA 0.397 5.038 4.640 0.000 0.000 0.245 197 D C -0.982 175.152 176.300 -0.277 0.000 1.325 197 D CA -0.197 53.673 54.000 -0.216 0.000 0.952 197 D CB 2.095 42.795 40.800 -0.166 0.000 1.317 197 D HN 0.439 nan 8.370 nan 0.000 0.577 198 K N 0.716 120.991 120.400 -0.209 0.000 2.130 198 K HA 0.253 4.573 4.320 0.000 0.000 0.268 198 K C -0.077 176.452 176.600 -0.119 0.000 0.983 198 K CA -0.797 55.375 56.287 -0.191 0.000 0.893 198 K CB 1.343 33.767 32.500 -0.127 0.000 1.066 198 K HN 0.193 nan 8.250 nan 0.000 0.450 199 D N 1.322 121.665 120.400 -0.095 0.000 2.810 199 D HA -0.162 4.478 4.640 0.000 0.000 0.224 199 D C -0.743 175.521 176.300 -0.060 0.000 1.222 199 D CA 0.338 54.309 54.000 -0.049 0.000 0.698 199 D CB -0.674 40.117 40.800 -0.016 0.000 0.961 199 D HN 0.239 nan 8.370 nan 0.000 0.403 200 V N 2.431 122.299 119.914 -0.078 0.000 2.740 200 V HA 0.167 4.288 4.120 0.000 0.000 0.303 200 V C 0.932 176.993 176.094 -0.055 0.000 1.054 200 V CA 0.294 62.550 62.300 -0.073 0.000 1.106 200 V CB 1.389 33.161 31.823 -0.085 0.000 0.957 200 V HN 0.157 nan 8.190 nan 0.000 0.486 201 K N 4.298 124.669 120.400 -0.050 0.000 2.378 201 K HA 0.542 4.862 4.320 0.000 0.000 0.252 201 K C -0.539 176.040 176.600 -0.036 0.000 0.931 201 K CA -0.698 55.567 56.287 -0.038 0.000 0.794 201 K CB 2.873 35.355 32.500 -0.029 0.000 1.181 201 K HN 0.615 nan 8.250 nan 0.000 0.425 202 I N 1.393 121.948 120.570 -0.025 0.000 2.662 202 I HA 0.085 4.255 4.170 0.000 0.000 0.291 202 I C 0.408 176.523 176.117 -0.004 0.000 1.046 202 I CA -0.334 60.956 61.300 -0.017 0.000 1.361 202 I CB 0.713 38.712 38.000 -0.001 0.000 1.429 202 I HN 0.395 nan 8.210 nan 0.000 0.558 203 K N 4.978 125.380 120.400 0.003 0.000 2.436 203 K HA -0.064 4.256 4.320 0.000 0.000 0.275 203 K C 0.926 177.543 176.600 0.027 0.000 0.999 203 K CA 0.258 56.553 56.287 0.013 0.000 0.980 203 K CB 0.759 33.271 32.500 0.021 0.000 0.919 203 K HN 0.527 nan 8.250 nan 0.000 0.484 204 K N 2.421 122.837 120.400 0.027 0.000 2.103 204 K HA -0.162 4.159 4.320 0.000 0.000 0.207 204 K C 0.042 176.676 176.600 0.058 0.000 1.048 204 K CA 1.600 57.909 56.287 0.037 0.000 0.930 204 K CB 0.176 32.695 32.500 0.031 0.000 0.716 204 K HN 0.378 nan 8.250 nan 0.000 0.444 205 K N -0.787 119.648 120.400 0.058 0.000 2.525 205 K HA 0.317 4.637 4.320 0.000 0.000 0.254 205 K C -0.973 175.658 176.600 0.051 0.000 0.934 205 K CA -0.701 55.637 56.287 0.084 0.000 0.802 205 K CB 1.988 34.542 32.500 0.092 0.000 1.295 205 K HN 0.162 nan 8.250 nan 0.000 0.433 206 G N 1.566 110.405 108.800 0.065 0.000 2.887 206 G HA2 0.408 4.368 3.960 0.000 0.000 0.277 206 G HA3 0.408 4.368 3.960 0.000 0.000 0.277 206 G C -0.640 174.078 174.900 -0.302 0.000 1.346 206 G CA -0.566 44.518 45.100 -0.027 0.000 1.058 206 G HN 0.579 nan 8.290 nan 0.000 0.535 207 K N -0.634 119.520 120.400 -0.409 0.000 2.706 207 K HA 0.369 4.689 4.320 0.000 0.000 0.203 207 K C -0.667 175.665 176.600 -0.446 0.000 1.102 207 K CA 0.067 55.840 56.287 -0.856 0.000 1.058 207 K CB 0.752 32.965 32.500 -0.479 0.000 0.779 207 K HN 0.254 nan 8.250 nan 0.000 0.483 208 I N 1.358 121.888 120.570 -0.066 0.000 2.619 208 I HA 0.316 4.486 4.170 0.000 0.000 0.292 208 I C -1.043 175.296 176.117 0.370 0.000 1.100 208 I CA -1.404 59.976 61.300 0.133 0.000 1.043 208 I CB 1.664 39.663 38.000 -0.001 0.000 1.239 208 I HN 0.026 nan 8.210 nan 0.000 0.420 209 Y N 3.356 123.806 120.300 0.250 0.000 2.429 209 Y HA 0.790 5.340 4.550 0.000 0.000 0.342 209 Y C -0.498 175.490 175.900 0.147 0.000 1.004 209 Y CA -1.114 57.103 58.100 0.195 0.000 1.075 209 Y CB 1.833 40.354 38.460 0.100 0.000 1.214 209 Y HN 0.417 nan 8.280 nan 0.000 0.455 210 S N 6.168 121.989 115.700 0.202 0.000 2.733 210 S HA 0.805 5.275 4.470 0.000 0.000 0.294 210 S C -1.383 173.256 174.600 0.064 0.000 1.149 210 S CA -0.568 57.739 58.200 0.178 0.000 1.034 210 S CB 0.117 63.557 63.200 0.400 0.000 1.015 210 S HN 1.179 nan 8.310 nan 0.000 0.486 211 L N 2.450 123.581 121.223 -0.153 0.000 2.866 211 L HA 0.584 4.924 4.340 0.000 0.000 0.262 211 L C -1.188 175.070 176.870 -1.020 0.000 0.986 211 L CA -1.068 53.403 54.840 -0.615 0.000 0.925 211 L CB 1.623 43.471 42.059 -0.351 0.000 1.484 211 L HN 0.599 nan 8.230 nan 0.000 0.414 212 N N 1.017 118.897 118.700 -1.367 0.000 2.421 212 N HA 0.114 4.854 4.740 0.000 0.000 0.260 212 N C 0.272 175.500 175.510 -0.469 0.000 1.173 212 N CA -0.305 52.104 53.050 -1.068 0.000 0.960 212 N CB 0.594 38.421 38.487 -1.100 0.000 1.273 212 N HN 0.746 nan 8.380 nan 0.000 0.497 213 E N 2.105 122.168 120.200 -0.228 0.000 2.516 213 E HA -0.072 4.279 4.350 0.000 0.000 0.199 213 E C 1.627 178.085 176.600 -0.236 0.000 1.069 213 E CA 0.005 56.380 56.400 -0.042 0.000 0.876 213 E CB 0.187 29.939 29.700 0.087 0.000 0.843 213 E HN 0.786 nan 8.360 nan 0.000 0.530 214 G N 0.012 108.620 108.800 -0.319 0.000 2.534 214 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 214 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 214 G C 0.990 175.742 174.900 -0.247 0.000 1.128 214 G CA 0.142 45.080 45.100 -0.270 0.000 0.784 214 G HN 0.366 nan 8.290 nan 0.000 0.542 215 Y N 0.386 120.453 120.300 -0.389 0.000 2.490 215 Y HA 0.266 4.816 4.550 0.000 0.000 0.281 215 Y C 2.799 178.109 175.900 -0.985 0.000 1.174 215 Y CA -0.376 57.433 58.100 -0.484 0.000 1.295 215 Y CB 0.274 38.549 38.460 -0.308 0.000 1.062 215 Y HN 0.252 nan 8.280 nan 0.000 0.522 216 A N 1.440 123.617 122.820 -1.072 0.000 1.909 216 A HA -0.381 3.939 4.320 0.000 0.000 0.221 216 A C 2.181 179.455 177.584 -0.515 0.000 1.223 216 A CA 2.464 53.812 52.037 -1.149 0.000 0.658 216 A CB -0.689 18.066 19.000 -0.409 0.000 0.831 216 A HN 0.476 nan 8.150 nan 0.000 0.462 217 K N -1.101 119.135 120.400 -0.272 0.000 2.160 217 K HA -0.197 4.123 4.320 0.000 0.000 0.206 217 K C 0.399 176.951 176.600 -0.081 0.000 1.047 217 K CA 1.782 57.997 56.287 -0.120 0.000 0.930 217 K CB -0.156 32.299 32.500 -0.076 0.000 0.720 217 K HN 0.496 nan 8.250 nan 0.000 0.450 218 D N -0.252 120.080 120.400 -0.113 0.000 2.363 218 D HA 0.020 4.660 4.640 0.000 0.000 0.214 218 D C -0.215 176.133 176.300 0.079 0.000 1.093 218 D CA -0.043 53.938 54.000 -0.031 0.000 0.837 218 D CB 0.094 40.859 40.800 -0.057 0.000 0.948 218 D HN -0.013 nan 8.370 nan 0.000 0.507 219 F N 2.107 122.067 119.950 0.017 0.000 2.595 219 F HA -0.012 4.515 4.527 0.000 0.000 0.359 219 F C 1.434 177.233 175.800 -0.002 0.000 1.147 219 F CA -0.791 57.218 58.000 0.015 0.000 1.341 219 F CB 0.246 39.256 39.000 0.018 0.000 1.104 219 F HN -0.129 nan 8.300 nan 0.000 0.603 220 D N 3.871 124.391 120.400 0.199 0.000 2.372 220 D HA 0.070 4.710 4.640 0.000 0.000 0.243 220 D C -1.857 174.431 176.300 -0.020 0.000 1.121 220 D CA -1.417 52.623 54.000 0.066 0.000 0.898 220 D CB 1.756 42.596 40.800 0.066 0.000 1.202 220 D HN 0.135 nan 8.370 nan 0.000 0.428 221 P HA -0.133 nan 4.420 nan 0.000 0.216 221 P C 0.870 177.818 177.300 -0.587 0.000 1.150 221 P CA 1.784 64.735 63.100 -0.249 0.000 0.843 221 P CB 0.120 31.720 31.700 -0.168 0.000 0.787 222 A N -0.841 121.570 122.820 -0.682 0.000 1.898 222 A HA -0.141 4.179 4.320 0.000 0.000 0.216 222 A C 2.322 179.810 177.584 -0.160 0.000 1.181 222 A CA 1.663 53.344 52.037 -0.593 0.000 0.620 222 A CB -1.612 17.157 19.000 -0.386 0.000 0.819 222 A HN 0.035 nan 8.150 nan 0.000 0.442 223 V N -0.363 119.521 119.914 -0.049 0.000 2.358 223 V HA -0.204 3.917 4.120 0.000 0.000 0.246 223 V C 2.739 178.714 176.094 -0.198 0.000 1.047 223 V CA 2.410 64.672 62.300 -0.064 0.000 1.035 223 V CB -1.160 30.444 31.823 -0.365 0.000 0.658 223 V HN 0.598 nan 8.190 nan 0.000 0.452 224 T N -0.491 113.972 114.554 -0.152 0.000 2.684 224 T HA -0.266 4.085 4.350 0.000 0.000 0.267 224 T C 1.880 176.561 174.700 -0.031 0.000 1.036 224 T CA 2.011 64.099 62.100 -0.019 0.000 1.148 224 T CB -0.179 68.737 68.868 0.081 0.000 0.863 224 T HN 0.634 nan 8.240 nan 0.000 0.436 225 E N -0.423 119.752 120.200 -0.042 0.000 2.072 225 E HA -0.156 4.194 4.350 0.000 0.000 0.191 225 E C 2.023 178.625 176.600 0.004 0.000 0.985 225 E CA 0.784 57.185 56.400 0.001 0.000 0.801 225 E CB -0.226 29.518 29.700 0.072 0.000 0.750 225 E HN 0.577 nan 8.360 nan 0.000 0.452 226 Y N 1.183 121.434 120.300 -0.081 0.000 2.128 226 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 226 Y C 1.917 177.720 175.900 -0.161 0.000 1.154 226 Y CA 1.610 59.670 58.100 -0.066 0.000 1.149 226 Y CB -0.185 38.330 38.460 0.090 0.000 0.976 226 Y HN 0.114 nan 8.280 nan 0.000 0.505 227 I N 0.287 120.683 120.570 -0.289 0.000 2.286 227 I HA -0.274 3.897 4.170 0.000 0.000 0.248 227 I C 2.326 178.218 176.117 -0.376 0.000 1.115 227 I CA 1.503 62.512 61.300 -0.485 0.000 1.392 227 I CB -1.578 36.240 38.000 -0.304 0.000 1.065 227 I HN 0.309 nan 8.210 nan 0.000 0.418 228 Q N 1.229 120.927 119.800 -0.170 0.000 2.181 228 Q HA -0.150 4.190 4.340 0.000 0.000 0.205 228 Q C 2.297 178.273 176.000 -0.040 0.000 0.980 228 Q CA 1.570 57.352 55.803 -0.034 0.000 0.862 228 Q CB -0.108 28.609 28.738 -0.036 0.000 0.905 228 Q HN 0.373 nan 8.270 nan 0.000 0.429 229 R N -0.604 119.782 120.500 -0.189 0.000 2.189 229 R HA -0.014 4.326 4.340 0.000 0.000 0.218 229 R C 1.741 177.845 176.300 -0.328 0.000 1.074 229 R CA 0.816 56.797 56.100 -0.199 0.000 0.991 229 R CB 0.096 30.272 30.300 -0.206 0.000 0.883 229 R HN 0.069 nan 8.270 nan 0.000 0.457 230 K N 0.860 120.927 120.400 -0.555 0.000 2.167 230 K HA -0.042 4.278 4.320 0.000 0.000 0.203 230 K C 1.660 178.066 176.600 -0.324 0.000 1.052 230 K CA 1.151 57.046 56.287 -0.653 0.000 0.956 230 K CB 0.143 32.032 32.500 -1.019 0.000 0.735 230 K HN 0.181 nan 8.250 nan 0.000 0.451 231 K N -0.611 119.635 120.400 -0.256 0.000 2.211 231 K HA 0.090 4.411 4.320 0.000 0.000 0.201 231 K C 0.078 176.401 176.600 -0.462 0.000 1.052 231 K CA 0.536 56.664 56.287 -0.265 0.000 0.973 231 K CB 0.275 32.678 32.500 -0.161 0.000 0.766 231 K HN -0.045 nan 8.250 nan 0.000 0.466 232 F N 1.441 121.333 119.950 -0.096 0.000 2.531 232 F HA 0.300 4.828 4.527 0.000 0.000 0.333 232 F C -2.590 173.169 175.800 -0.069 0.000 1.292 232 F CA -2.861 55.103 58.000 -0.060 0.000 1.184 232 F CB 0.850 39.820 39.000 -0.050 0.000 1.426 232 F HN -0.295 nan 8.300 nan 0.000 0.559 233 P HA -0.004 nan 4.420 nan 0.000 0.258 233 P C -1.606 175.721 177.300 0.045 0.000 1.187 233 P CA -0.822 62.289 63.100 0.018 0.000 0.767 233 P CB 0.443 32.155 31.700 0.020 0.000 0.770 234 P HA -0.189 nan 4.420 nan 0.000 0.221 234 P C 0.529 177.846 177.300 0.028 0.000 1.145 234 P CA 1.421 64.540 63.100 0.031 0.000 0.795 234 P CB 0.059 31.769 31.700 0.016 0.000 0.775 235 D N -1.355 119.062 120.400 0.028 0.000 2.328 235 D HA -0.040 4.600 4.640 0.000 0.000 0.221 235 D C 0.271 176.589 176.300 0.030 0.000 1.072 235 D CA -0.508 53.508 54.000 0.028 0.000 0.850 235 D CB -1.488 39.330 40.800 0.030 0.000 0.922 235 D HN 0.137 nan 8.370 nan 0.000 0.516 236 N N -0.341 118.379 118.700 0.034 0.000 2.741 236 N HA -0.197 4.543 4.740 0.000 0.000 0.251 236 N C -0.466 175.061 175.510 0.028 0.000 1.112 236 N CA 0.532 53.600 53.050 0.032 0.000 0.750 236 N CB -0.998 37.506 38.487 0.028 0.000 1.119 236 N HN 0.454 nan 8.380 nan 0.000 0.561 237 S N -0.303 115.418 115.700 0.036 0.000 2.634 237 S HA 0.610 5.080 4.470 0.000 0.000 0.261 237 S C 0.727 175.351 174.600 0.039 0.000 1.271 237 S CA -0.392 57.833 58.200 0.041 0.000 0.985 237 S CB 1.387 64.625 63.200 0.063 0.000 0.968 237 S HN 0.378 nan 8.310 nan 0.000 0.568 238 A N 2.259 125.101 122.820 0.037 0.000 2.488 238 A HA 0.471 4.791 4.320 0.000 0.000 0.249 238 A C -1.731 175.895 177.584 0.071 0.000 1.083 238 A CA -1.229 50.824 52.037 0.028 0.000 0.768 238 A CB -0.899 18.104 19.000 0.006 0.000 1.017 238 A HN 0.733 nan 8.150 nan 0.000 0.496 239 P HA 0.101 nan 4.420 nan 0.000 0.272 239 P C -0.802 176.619 177.300 0.201 0.000 1.223 239 P CA 0.079 63.228 63.100 0.082 0.000 0.784 239 P CB 0.305 31.974 31.700 -0.051 0.000 0.923 240 Y N 0.374 120.685 120.300 0.019 0.000 2.379 240 Y HA 0.349 4.899 4.550 0.000 0.000 0.337 240 Y C 1.734 177.710 175.900 0.128 0.000 1.238 240 Y CA 0.453 58.612 58.100 0.097 0.000 1.405 240 Y CB -0.067 38.512 38.460 0.199 0.000 1.310 240 Y HN 0.431 nan 8.280 nan 0.000 0.569 241 G N 0.306 109.199 108.800 0.154 0.000 2.476 241 G HA2 0.561 4.522 3.960 0.000 0.000 0.286 241 G HA3 0.561 4.522 3.960 0.000 0.000 0.286 241 G C -1.182 173.644 174.900 -0.123 0.000 1.177 241 G CA -0.395 44.715 45.100 0.016 0.000 0.870 241 G HN 0.801 nan 8.290 nan 0.000 0.528 242 A N 1.476 124.129 122.820 -0.278 0.000 2.337 242 A HA 0.897 5.218 4.320 0.000 0.000 0.329 242 A C -0.113 177.297 177.584 -0.291 0.000 1.146 242 A CA -0.755 50.913 52.037 -0.614 0.000 0.800 242 A CB 1.245 19.847 19.000 -0.663 0.000 1.220 242 A HN 0.547 nan 8.150 nan 0.000 0.472 243 R N 0.742 121.103 120.500 -0.230 0.000 2.548 243 R HA 0.380 4.720 4.340 0.000 0.000 0.280 243 R C -2.347 174.008 176.300 0.092 0.000 1.061 243 R CA -0.442 55.625 56.100 -0.056 0.000 0.915 243 R CB 1.641 31.917 30.300 -0.040 0.000 1.210 243 R HN 0.779 nan 8.270 nan 0.000 0.442 244 Y N 2.255 122.530 120.300 -0.041 0.000 2.325 244 Y HA 0.159 4.710 4.550 0.000 0.000 0.336 244 Y C 0.341 176.254 175.900 0.023 0.000 1.130 244 Y CA -0.482 57.626 58.100 0.013 0.000 1.264 244 Y CB 0.842 39.292 38.460 -0.016 0.000 1.128 244 Y HN 0.334 nan 8.280 nan 0.000 0.469 245 V N 3.326 123.056 119.914 -0.306 0.000 2.453 245 V HA 0.018 4.138 4.120 0.000 0.000 0.247 245 V C 1.803 177.650 176.094 -0.412 0.000 1.048 245 V CA 2.227 64.370 62.300 -0.262 0.000 1.049 245 V CB -0.770 30.959 31.823 -0.156 0.000 0.672 245 V HN 1.212 nan 8.190 nan 0.000 0.457 246 G N -0.272 108.049 108.800 -0.797 0.000 2.195 246 G HA2 -0.227 3.733 3.960 0.000 0.000 0.224 246 G HA3 -0.227 3.733 3.960 0.000 0.000 0.224 246 G C 0.434 175.220 174.900 -0.191 0.000 0.990 246 G CA 0.276 45.021 45.100 -0.591 0.000 0.639 246 G HN 0.676 nan 8.290 nan 0.000 0.514 247 S N 0.153 115.750 115.700 -0.171 0.000 2.474 247 S HA 0.631 5.102 4.470 0.000 0.000 0.321 247 S C 1.423 175.962 174.600 -0.101 0.000 1.080 247 S CA 0.401 58.560 58.200 -0.068 0.000 1.106 247 S CB 0.975 64.141 63.200 -0.056 0.000 0.984 247 S HN 0.410 nan 8.310 nan 0.000 0.464 248 M N 5.135 124.706 119.600 -0.048 0.000 2.082 248 M HA -0.101 4.379 4.480 0.000 0.000 0.258 248 M C 1.306 177.406 176.300 -0.334 0.000 1.069 248 M CA 2.163 57.361 55.300 -0.169 0.000 1.102 248 M CB -0.353 32.220 32.600 -0.046 0.000 1.336 248 M HN 0.657 nan 8.290 nan 0.000 0.404 249 V N 0.737 120.489 119.914 -0.270 0.000 2.332 249 V HA -0.278 3.842 4.120 0.000 0.000 0.248 249 V C 2.654 178.530 176.094 -0.364 0.000 1.055 249 V CA 1.984 64.029 62.300 -0.425 0.000 1.038 249 V CB -1.461 30.181 31.823 -0.301 0.000 0.651 249 V HN 0.668 nan 8.190 nan 0.000 0.450 250 A N -0.296 122.399 122.820 -0.209 0.000 1.873 250 A HA -0.221 4.100 4.320 0.000 0.000 0.215 250 A C 2.053 179.563 177.584 -0.124 0.000 1.186 250 A CA 1.865 53.832 52.037 -0.117 0.000 0.616 250 A CB -0.578 18.377 19.000 -0.076 0.000 0.823 250 A HN 0.538 nan 8.150 nan 0.000 0.442 251 D N -0.263 120.009 120.400 -0.213 0.000 2.117 251 D HA -0.090 4.550 4.640 0.000 0.000 0.198 251 D C 2.090 178.206 176.300 -0.308 0.000 0.982 251 D CA 1.419 55.290 54.000 -0.215 0.000 0.828 251 D CB -0.293 40.380 40.800 -0.211 0.000 0.967 251 D HN 0.214 nan 8.370 nan 0.000 0.464 252 V N 0.679 120.294 119.914 -0.498 0.000 2.358 252 V HA -0.228 3.892 4.120 0.000 0.000 0.246 252 V C 2.324 178.313 176.094 -0.175 0.000 1.047 252 V CA 1.567 63.626 62.300 -0.401 0.000 1.035 252 V CB -0.519 31.023 31.823 -0.468 0.000 0.658 252 V HN 0.210 nan 8.190 nan 0.000 0.452 253 H N 0.511 119.418 119.070 -0.272 0.000 2.387 253 H HA -0.128 4.428 4.556 0.000 0.000 0.299 253 H C 2.450 177.769 175.328 -0.015 0.000 1.090 253 H CA 2.074 58.078 56.048 -0.073 0.000 1.332 253 H CB -0.105 29.642 29.762 -0.024 0.000 1.386 253 H HN 0.191 nan 8.280 nan 0.000 0.516 254 R N -0.319 120.163 120.500 -0.029 0.000 2.081 254 R HA -0.122 4.218 4.340 0.000 0.000 0.235 254 R C 1.747 178.066 176.300 0.032 0.000 1.131 254 R CA 1.883 57.996 56.100 0.021 0.000 0.960 254 R CB -0.424 29.941 30.300 0.109 0.000 0.856 254 R HN 0.388 nan 8.270 nan 0.000 0.436 255 T N 2.091 116.656 114.554 0.017 0.000 2.720 255 T HA -0.182 4.168 4.350 0.000 0.000 0.268 255 T C 1.733 176.438 174.700 0.009 0.000 1.037 255 T CA 1.414 63.545 62.100 0.052 0.000 1.144 255 T CB -0.270 68.635 68.868 0.062 0.000 0.864 255 T HN 0.193 nan 8.240 nan 0.000 0.444 256 L N 1.192 122.383 121.223 -0.054 0.000 2.017 256 L HA -0.013 4.327 4.340 0.000 0.000 0.208 256 L C 2.409 179.190 176.870 -0.148 0.000 1.073 256 L CA 1.535 56.330 54.840 -0.075 0.000 0.745 256 L CB -0.669 41.360 42.059 -0.049 0.000 0.894 256 L HN 0.073 nan 8.230 nan 0.000 0.432 257 V N -1.251 118.494 119.914 -0.282 0.000 2.323 257 V HA -0.260 3.860 4.120 0.000 0.000 0.244 257 V C 2.036 177.933 176.094 -0.329 0.000 1.041 257 V CA 1.831 63.905 62.300 -0.377 0.000 1.025 257 V CB -0.712 30.762 31.823 -0.581 0.000 0.656 257 V HN 0.453 nan 8.190 nan 0.000 0.451 258 Y N 0.083 120.327 120.300 -0.093 0.000 2.478 258 Y HA 0.505 5.055 4.550 0.000 0.000 0.261 258 Y C 1.419 177.294 175.900 -0.042 0.000 1.127 258 Y CA 0.321 58.384 58.100 -0.061 0.000 1.288 258 Y CB 0.054 38.482 38.460 -0.053 0.000 1.084 258 Y HN 0.360 nan 8.280 nan 0.000 0.530 259 G N -0.430 108.435 108.800 0.109 0.000 2.796 259 G HA2 0.322 4.282 3.960 0.000 0.000 0.571 259 G HA3 0.322 4.282 3.960 0.000 0.000 0.571 259 G C 0.143 175.111 174.900 0.114 0.000 1.370 259 G CA -0.440 44.711 45.100 0.085 0.000 0.856 259 G HN 1.119 nan 8.290 nan 0.000 0.538 260 G N -1.250 107.628 108.800 0.131 0.000 2.337 260 G HA2 0.438 4.398 3.960 0.000 0.000 0.197 260 G HA3 0.438 4.398 3.960 0.000 0.000 0.197 260 G C -0.581 174.459 174.900 0.233 0.000 1.238 260 G CA 0.147 45.367 45.100 0.200 0.000 1.119 260 G HN 2.212 nan 8.290 nan 0.000 0.514 261 I N -0.528 120.213 120.570 0.286 0.000 2.802 261 I HA 0.764 4.934 4.170 0.000 0.000 0.298 261 I C -1.560 174.728 176.117 0.286 0.000 1.176 261 I CA -1.247 60.206 61.300 0.255 0.000 1.025 261 I CB 1.928 40.081 38.000 0.254 0.000 1.243 261 I HN 0.780 nan 8.210 nan 0.000 0.424 262 F N 7.782 127.773 119.950 0.069 0.000 2.507 262 F HA 0.767 5.294 4.527 0.000 0.000 0.325 262 F C -1.951 173.848 175.800 -0.003 0.000 1.116 262 F CA -0.613 57.427 58.000 0.066 0.000 0.930 262 F CB 1.451 40.496 39.000 0.075 0.000 1.146 262 F HN 0.174 nan 8.300 nan 0.000 0.447 263 L N 6.744 127.466 121.223 -0.835 0.000 2.408 263 L HA 0.409 4.749 4.340 0.000 0.000 0.268 263 L C -1.618 174.779 176.870 -0.788 0.000 0.986 263 L CA -0.681 53.731 54.840 -0.714 0.000 0.820 263 L CB 1.915 43.667 42.059 -0.512 0.000 1.303 263 L HN 0.581 nan 8.230 nan 0.000 0.411 264 Y N 4.131 124.137 120.300 -0.491 0.000 2.513 264 Y HA 0.407 4.957 4.550 0.001 0.000 0.341 264 Y C -2.566 173.264 175.900 -0.117 0.000 1.075 264 Y CA -2.340 55.632 58.100 -0.213 0.000 1.190 264 Y CB 0.884 39.308 38.460 -0.059 0.000 1.111 264 Y HN 0.379 nan 8.280 nan 0.000 0.644 265 P HA 0.388 nan 4.420 nan 0.000 0.277 265 P C -0.496 176.876 177.300 0.119 0.000 1.271 265 P CA -0.216 62.905 63.100 0.035 0.000 0.795 265 P CB 1.627 33.296 31.700 -0.052 0.000 1.101 266 A N 1.233 124.111 122.820 0.096 0.000 2.264 266 A HA 0.646 4.966 4.320 0.000 0.000 0.304 266 A C 0.078 177.720 177.584 0.096 0.000 1.100 266 A CA -0.310 51.782 52.037 0.090 0.000 0.839 266 A CB -0.129 18.921 19.000 0.084 0.000 1.121 266 A HN 0.825 nan 8.150 nan 0.000 0.496 267 N N -1.502 117.239 118.700 0.068 0.000 2.825 267 N HA 0.249 4.989 4.740 0.000 0.000 0.253 267 N C 0.378 175.909 175.510 0.036 0.000 1.426 267 N CA -0.348 52.739 53.050 0.062 0.000 0.851 267 N CB 0.757 39.278 38.487 0.056 0.000 1.470 267 N HN 0.491 nan 8.380 nan 0.000 0.517 268 K N 0.436 120.854 120.400 0.030 0.000 2.089 268 K HA -0.220 4.100 4.320 0.000 0.000 0.210 268 K C 0.687 177.292 176.600 0.008 0.000 1.048 268 K CA 1.504 57.802 56.287 0.019 0.000 0.926 268 K CB -0.348 32.161 32.500 0.015 0.000 0.714 268 K HN 0.594 nan 8.250 nan 0.000 0.448 269 K N 0.413 120.811 120.400 -0.003 0.000 2.366 269 K HA 0.072 4.392 4.320 0.000 0.000 0.198 269 K C 0.167 176.757 176.600 -0.018 0.000 1.044 269 K CA 0.508 56.786 56.287 -0.015 0.000 0.973 269 K CB 0.337 32.818 32.500 -0.032 0.000 0.767 269 K HN 0.008 nan 8.250 nan 0.000 0.475 270 S N 0.982 116.674 115.700 -0.013 0.000 2.204 270 S HA 0.211 4.681 4.470 0.000 0.000 0.147 270 S C -2.350 172.258 174.600 0.014 0.000 1.711 270 S CA -0.908 57.287 58.200 -0.008 0.000 1.274 270 S CB 1.304 64.489 63.200 -0.025 0.000 1.257 270 S HN -0.041 nan 8.310 nan 0.000 0.404 271 P HA -0.070 nan 4.420 nan 0.000 0.218 271 P C 0.342 177.662 177.300 0.034 0.000 1.146 271 P CA 1.325 64.444 63.100 0.031 0.000 0.813 271 P CB -0.004 31.711 31.700 0.025 0.000 0.778 272 N N -1.861 116.851 118.700 0.021 0.000 2.187 272 N HA 0.320 5.060 4.740 0.000 0.000 0.212 272 N C 0.619 176.134 175.510 0.008 0.000 1.152 272 N CA 0.304 53.362 53.050 0.014 0.000 0.872 272 N CB 0.693 39.182 38.487 0.004 0.000 1.025 272 N HN 0.065 nan 8.380 nan 0.000 0.514 273 G N 1.141 109.951 108.800 0.017 0.000 2.698 273 G HA2 -0.258 3.703 3.960 0.000 0.000 0.225 273 G HA3 -0.258 3.703 3.960 0.000 0.000 0.225 273 G C -0.029 174.850 174.900 -0.034 0.000 1.345 273 G CA -0.356 44.755 45.100 0.019 0.000 0.871 273 G HN 0.156 nan 8.290 nan 0.000 0.540 274 K N -0.968 119.357 120.400 -0.126 0.000 2.424 274 K HA 0.312 4.632 4.320 0.000 0.000 0.198 274 K C 1.245 177.691 176.600 -0.256 0.000 1.190 274 K CA -0.129 56.034 56.287 -0.208 0.000 0.935 274 K CB 0.277 32.621 32.500 -0.260 0.000 1.087 274 K HN 0.404 nan 8.250 nan 0.000 0.524 275 L N 2.382 123.398 121.223 -0.345 0.000 2.452 275 L HA 0.139 4.479 4.340 0.000 0.000 0.267 275 L C 0.113 176.911 176.870 -0.120 0.000 1.188 275 L CA -0.411 54.306 54.840 -0.205 0.000 0.821 275 L CB 0.217 42.190 42.059 -0.144 0.000 1.102 275 L HN -0.080 nan 8.230 nan 0.000 0.470 276 R N 1.118 121.549 120.500 -0.115 0.000 2.357 276 R HA 0.163 4.503 4.340 0.000 0.000 0.296 276 R C 0.606 176.732 176.300 -0.290 0.000 1.052 276 R CA -0.536 55.421 56.100 -0.239 0.000 0.988 276 R CB 0.723 30.770 30.300 -0.422 0.000 1.025 276 R HN 0.453 nan 8.270 nan 0.000 0.469 277 L N 3.356 124.435 121.223 -0.239 0.000 1.994 277 L HA -0.124 4.217 4.340 0.000 0.000 0.208 277 L C 1.399 178.157 176.870 -0.187 0.000 1.071 277 L CA 1.841 56.584 54.840 -0.162 0.000 0.745 277 L CB -0.452 41.545 42.059 -0.104 0.000 0.892 277 L HN 0.690 nan 8.230 nan 0.000 0.431 278 L N -1.050 119.993 121.223 -0.300 0.000 2.012 278 L HA -0.225 4.115 4.340 0.000 0.000 0.210 278 L C 2.065 178.897 176.870 -0.063 0.000 1.073 278 L CA 1.956 56.692 54.840 -0.172 0.000 0.748 278 L CB -0.823 41.145 42.059 -0.152 0.000 0.891 278 L HN 0.555 nan 8.230 nan 0.000 0.431 279 Y N -3.207 117.131 120.300 0.063 0.000 2.557 279 Y HA 0.383 4.933 4.550 0.001 0.000 0.247 279 Y C 1.467 177.404 175.900 0.062 0.000 1.164 279 Y CA -0.623 57.520 58.100 0.071 0.000 1.218 279 Y CB -0.292 38.195 38.460 0.046 0.000 1.210 279 Y HN 0.070 nan 8.280 nan 0.000 0.529 280 E N -0.523 119.704 120.200 0.046 0.000 2.905 280 E HA 0.075 4.425 4.350 0.000 0.000 0.197 280 E C 1.370 177.991 176.600 0.035 0.000 1.016 280 E CA 0.732 57.177 56.400 0.074 0.000 1.307 280 E CB -0.214 29.529 29.700 0.070 0.000 1.255 280 E HN 0.318 nan 8.360 nan 0.000 0.527 281 C N 1.421 120.723 119.300 0.003 0.000 2.508 281 C HA -0.019 4.441 4.460 0.000 0.000 0.280 281 C C 2.447 177.465 174.990 0.046 0.000 1.262 281 C CA 0.861 59.898 59.018 0.032 0.000 1.706 281 C CB -1.240 26.508 27.740 0.014 0.000 2.078 281 C HN 0.467 nan 8.230 nan 0.000 0.480 282 N N 1.111 119.835 118.700 0.041 0.000 2.036 282 N HA -0.141 4.600 4.740 0.000 0.000 0.195 282 N C -1.045 174.512 175.510 0.080 0.000 1.037 282 N CA 1.571 54.667 53.050 0.077 0.000 0.855 282 N CB -0.768 37.782 38.487 0.106 0.000 1.033 282 N HN 0.420 nan 8.380 nan 0.000 0.423 283 P HA -0.133 nan 4.420 nan 0.000 0.215 283 P C 1.177 178.522 177.300 0.075 0.000 1.157 283 P CA 1.232 64.336 63.100 0.007 0.000 0.868 283 P CB 0.100 31.780 31.700 -0.034 0.000 0.788 284 M N -1.189 118.450 119.600 0.066 0.000 2.175 284 M HA -0.022 4.458 4.480 0.000 0.000 0.264 284 M C 2.101 178.454 176.300 0.088 0.000 1.063 284 M CA 1.555 56.895 55.300 0.068 0.000 1.119 284 M CB -1.975 30.628 32.600 0.005 0.000 1.377 284 M HN -0.114 nan 8.290 nan 0.000 0.415 285 A N -0.907 121.970 122.820 0.095 0.000 1.933 285 A HA -0.212 4.109 4.320 0.000 0.000 0.218 285 A C 2.170 179.817 177.584 0.106 0.000 1.175 285 A CA 1.304 53.395 52.037 0.091 0.000 0.628 285 A CB -1.068 17.985 19.000 0.090 0.000 0.814 285 A HN 0.487 nan 8.150 nan 0.000 0.444 286 Y N 0.440 120.743 120.300 0.005 0.000 2.200 286 Y HA -0.158 4.392 4.550 0.001 0.000 0.290 286 Y C 2.367 178.263 175.900 -0.006 0.000 1.137 286 Y CA 1.899 59.994 58.100 -0.007 0.000 1.163 286 Y CB -0.214 38.224 38.460 -0.038 0.000 0.988 286 Y HN 0.071 nan 8.280 nan 0.000 0.518 287 V N 0.084 120.075 119.914 0.128 0.000 2.295 287 V HA -0.361 3.759 4.120 0.000 0.000 0.246 287 V C 2.430 178.517 176.094 -0.011 0.000 1.049 287 V CA 1.980 64.312 62.300 0.054 0.000 1.024 287 V CB -0.634 31.273 31.823 0.140 0.000 0.648 287 V HN 0.429 nan 8.190 nan 0.000 0.447 288 M N -0.483 119.128 119.600 0.017 0.000 2.080 288 M HA -0.176 4.304 4.480 0.000 0.000 0.260 288 M C 2.231 178.509 176.300 -0.037 0.000 1.068 288 M CA 1.763 57.066 55.300 0.005 0.000 1.109 288 M CB -1.137 31.481 32.600 0.030 0.000 1.342 288 M HN 0.456 nan 8.290 nan 0.000 0.405 289 E N -0.348 119.810 120.200 -0.070 0.000 2.106 289 E HA -0.172 4.179 4.350 0.000 0.000 0.192 289 E C 1.948 178.464 176.600 -0.141 0.000 0.984 289 E CA 0.749 57.092 56.400 -0.095 0.000 0.806 289 E CB -0.039 29.600 29.700 -0.102 0.000 0.750 289 E HN 0.310 nan 8.360 nan 0.000 0.458 290 K N 0.382 120.643 120.400 -0.231 0.000 2.283 290 K HA -0.037 4.283 4.320 0.000 0.000 0.202 290 K C 1.599 178.133 176.600 -0.111 0.000 1.048 290 K CA 0.742 56.899 56.287 -0.216 0.000 0.948 290 K CB -0.066 32.254 32.500 -0.299 0.000 0.742 290 K HN 0.049 nan 8.250 nan 0.000 0.458 291 A N -0.063 122.707 122.820 -0.082 0.000 2.307 291 A HA 0.341 4.662 4.320 0.000 0.000 0.218 291 A C 1.134 178.697 177.584 -0.036 0.000 1.228 291 A CA 0.703 52.711 52.037 -0.049 0.000 0.857 291 A CB -0.202 18.779 19.000 -0.033 0.000 0.897 291 A HN 0.311 nan 8.150 nan 0.000 0.495 292 G N -1.733 107.043 108.800 -0.040 0.000 2.137 292 G HA2 -0.020 3.940 3.960 0.000 0.000 0.237 292 G HA3 -0.020 3.940 3.960 0.000 0.000 0.237 292 G C 0.642 175.536 174.900 -0.009 0.000 1.002 292 G CA 0.415 45.501 45.100 -0.023 0.000 0.702 292 G HN 1.318 nan 8.290 nan 0.000 0.515 293 G N -1.360 107.434 108.800 -0.009 0.000 2.795 293 G HA2 0.830 4.790 3.960 0.000 0.000 0.267 293 G HA3 0.830 4.790 3.960 0.000 0.000 0.267 293 G C -0.200 174.706 174.900 0.010 0.000 1.362 293 G CA -0.847 44.259 45.100 0.010 0.000 1.048 293 G HN 0.406 nan 8.290 nan 0.000 0.547 294 M N -0.794 118.821 119.600 0.024 0.000 2.619 294 M HA 0.632 5.112 4.480 0.000 0.000 0.297 294 M C -0.987 175.330 176.300 0.028 0.000 1.229 294 M CA -0.835 54.478 55.300 0.022 0.000 0.860 294 M CB 2.905 35.519 32.600 0.024 0.000 1.741 294 M HN 0.664 nan 8.290 nan 0.000 0.462 295 A N 1.324 124.158 122.820 0.024 0.000 2.497 295 A HA 0.669 4.989 4.320 0.000 0.000 0.280 295 A C -0.970 176.620 177.584 0.011 0.000 1.065 295 A CA -0.531 51.523 52.037 0.027 0.000 0.781 295 A CB 1.524 20.551 19.000 0.046 0.000 1.289 295 A HN 0.723 nan 8.150 nan 0.000 0.415 296 T N 0.157 114.703 114.554 -0.014 0.000 2.916 296 T HA 0.594 4.944 4.350 0.000 0.000 0.292 296 T C 1.196 175.859 174.700 -0.060 0.000 1.055 296 T CA 0.477 62.557 62.100 -0.033 0.000 1.009 296 T CB 1.487 70.333 68.868 -0.037 0.000 1.118 296 T HN 1.209 nan 8.240 nan 0.000 0.497 297 T N -0.348 114.165 114.554 -0.069 0.000 3.081 297 T HA 0.418 4.768 4.350 0.000 0.000 0.250 297 T C 1.582 176.185 174.700 -0.161 0.000 1.100 297 T CA 1.024 63.078 62.100 -0.075 0.000 1.038 297 T CB -0.074 68.769 68.868 -0.041 0.000 0.962 297 T HN 1.440 nan 8.240 nan 0.000 0.516 298 G N 1.578 110.226 108.800 -0.254 0.000 2.376 298 G HA2 -0.237 3.724 3.960 0.000 0.000 0.208 298 G HA3 -0.237 3.724 3.960 0.000 0.000 0.208 298 G C 0.995 175.524 174.900 -0.619 0.000 1.032 298 G CA 0.238 44.925 45.100 -0.687 0.000 0.641 298 G HN 0.498 nan 8.290 nan 0.000 0.503 299 K N 0.857 121.115 120.400 -0.236 0.000 2.244 299 K HA 0.293 4.614 4.320 0.000 0.000 0.200 299 K C 0.931 177.518 176.600 -0.022 0.000 1.052 299 K CA 1.196 57.459 56.287 -0.039 0.000 0.980 299 K CB 0.391 32.914 32.500 0.039 0.000 0.838 299 K HN 0.730 nan 8.250 nan 0.000 0.481 300 E N -0.469 119.710 120.200 -0.035 0.000 2.447 300 E HA 0.489 4.839 4.350 0.000 0.000 0.279 300 E C -1.588 175.004 176.600 -0.013 0.000 1.053 300 E CA -1.087 55.306 56.400 -0.012 0.000 0.840 300 E CB 1.051 30.754 29.700 0.005 0.000 1.409 300 E HN -0.053 nan 8.360 nan 0.000 0.461 301 A N 1.102 123.924 122.820 0.003 0.000 2.477 301 A HA 0.254 4.574 4.320 0.000 0.000 0.246 301 A C 1.183 178.778 177.584 0.019 0.000 1.078 301 A CA -0.240 51.803 52.037 0.011 0.000 0.770 301 A CB 0.474 19.487 19.000 0.021 0.000 1.011 301 A HN 0.497 nan 8.150 nan 0.000 0.494 302 V N 3.292 123.219 119.914 0.022 0.000 2.324 302 V HA -0.288 3.832 4.120 0.000 0.000 0.250 302 V C 2.338 178.461 176.094 0.049 0.000 1.060 302 V CA 2.388 64.706 62.300 0.031 0.000 1.042 302 V CB -0.901 30.945 31.823 0.039 0.000 0.650 302 V HN 0.831 nan 8.190 nan 0.000 0.450 303 L N -0.278 120.985 121.223 0.067 0.000 2.353 303 L HA -0.132 4.208 4.340 0.000 0.000 0.220 303 L C 1.738 178.656 176.870 0.081 0.000 1.133 303 L CA 1.061 55.959 54.840 0.096 0.000 0.798 303 L CB -0.515 41.615 42.059 0.119 0.000 0.922 303 L HN 0.387 nan 8.230 nan 0.000 0.445 304 D N -0.746 119.687 120.400 0.055 0.000 2.349 304 D HA 0.068 4.709 4.640 0.000 0.000 0.214 304 D C 0.592 176.911 176.300 0.031 0.000 1.063 304 D CA 0.226 54.252 54.000 0.044 0.000 0.847 304 D CB 0.587 41.408 40.800 0.035 0.000 0.933 304 D HN 0.016 nan 8.370 nan 0.000 0.513 305 V N 2.347 122.277 119.914 0.028 0.000 2.529 305 V HA 0.006 4.126 4.120 0.000 0.000 0.292 305 V C 0.804 176.903 176.094 0.007 0.000 1.028 305 V CA 0.059 62.368 62.300 0.014 0.000 1.074 305 V CB 0.904 32.731 31.823 0.008 0.000 0.958 305 V HN 0.002 nan 8.190 nan 0.000 0.481 306 I N 8.639 129.208 120.570 -0.001 0.000 2.291 306 I HA 0.273 4.444 4.170 0.000 0.000 0.292 306 I C -1.661 174.441 176.117 -0.024 0.000 1.064 306 I CA -1.641 59.651 61.300 -0.013 0.000 1.269 306 I CB 1.419 39.412 38.000 -0.011 0.000 1.418 306 I HN 0.503 nan 8.210 nan 0.000 0.485 307 P HA 0.092 nan 4.420 nan 0.000 0.271 307 P C 0.312 177.585 177.300 -0.045 0.000 1.218 307 P CA -0.054 63.018 63.100 -0.047 0.000 0.780 307 P CB 1.199 32.857 31.700 -0.070 0.000 0.901 308 T N -2.833 111.700 114.554 -0.035 0.000 2.975 308 T HA 0.193 4.543 4.350 0.000 0.000 0.261 308 T C -0.091 174.594 174.700 -0.025 0.000 0.984 308 T CA -0.076 62.008 62.100 -0.027 0.000 0.911 308 T CB -0.047 68.812 68.868 -0.015 0.000 1.127 308 T HN 0.450 nan 8.240 nan 0.000 0.514 309 D N 0.928 121.310 120.400 -0.031 0.000 2.936 309 D HA 0.332 4.972 4.640 0.000 0.000 0.238 309 D C 1.218 177.482 176.300 -0.061 0.000 1.248 309 D CA -0.918 53.067 54.000 -0.025 0.000 0.903 309 D CB 1.371 42.175 40.800 0.006 0.000 1.544 309 D HN 0.229 nan 8.370 nan 0.000 0.543 310 I N 0.972 121.478 120.570 -0.107 0.000 2.423 310 I HA -0.129 4.042 4.170 0.000 0.000 0.254 310 I C 0.436 176.400 176.117 -0.256 0.000 1.151 310 I CA 1.120 62.298 61.300 -0.202 0.000 1.421 310 I CB -0.183 37.647 38.000 -0.284 0.000 1.079 310 I HN 0.351 nan 8.210 nan 0.000 0.431 311 H N 2.157 121.238 119.070 0.018 0.000 2.505 311 H HA 0.232 4.788 4.556 -0.000 0.000 0.286 311 H C 0.359 175.659 175.328 -0.048 0.000 1.072 311 H CA -0.294 55.764 56.048 0.018 0.000 1.141 311 H CB -0.089 29.716 29.762 0.072 0.000 1.550 311 H HN 0.638 nan 8.280 nan 0.000 0.547 312 Q N 1.203 121.011 119.800 0.014 0.000 2.395 312 Q HA 0.166 4.506 4.340 0.000 0.000 0.271 312 Q C -0.326 175.645 176.000 -0.047 0.000 1.026 312 Q CA -0.113 55.685 55.803 -0.009 0.000 0.900 312 Q CB 1.263 29.988 28.738 -0.021 0.000 1.266 312 Q HN 0.197 nan 8.270 nan 0.000 0.430 313 R N 0.676 121.156 120.500 -0.033 0.000 2.543 313 R HA 0.753 5.093 4.340 0.000 0.000 0.268 313 R C -0.901 175.373 176.300 -0.044 0.000 1.067 313 R CA -0.216 55.854 56.100 -0.050 0.000 1.142 313 R CB 1.349 31.626 30.300 -0.038 0.000 1.110 313 R HN 0.784 nan 8.270 nan 0.000 0.549 314 A N 1.767 124.559 122.820 -0.046 0.000 2.540 314 A HA 0.471 4.791 4.320 0.000 0.000 0.297 314 A C -2.696 174.882 177.584 -0.011 0.000 1.056 314 A CA -1.592 50.430 52.037 -0.025 0.000 0.700 314 A CB 1.626 20.610 19.000 -0.027 0.000 1.280 314 A HN 0.475 nan 8.150 nan 0.000 0.398 315 P HA 0.461 nan 4.420 nan 0.000 0.277 315 P C -0.688 176.617 177.300 0.008 0.000 1.240 315 P CA -0.200 62.913 63.100 0.021 0.000 0.798 315 P CB 1.784 33.498 31.700 0.024 0.000 0.979 316 V N 3.401 123.324 119.914 0.014 0.000 2.817 316 V HA 0.485 4.605 4.120 0.000 0.000 0.303 316 V C -1.454 174.597 176.094 -0.072 0.000 1.151 316 V CA -0.693 61.611 62.300 0.006 0.000 0.929 316 V CB 1.875 33.755 31.823 0.095 0.000 1.030 316 V HN 0.266 nan 8.190 nan 0.000 0.427 317 I N 7.722 128.216 120.570 -0.126 0.000 2.468 317 I HA 0.713 4.884 4.170 0.000 0.000 0.285 317 I C -0.625 175.445 176.117 -0.078 0.000 1.039 317 I CA -0.208 60.943 61.300 -0.247 0.000 1.074 317 I CB 1.685 39.337 38.000 -0.581 0.000 1.228 317 I HN 0.665 nan 8.210 nan 0.000 0.436 318 L N 4.053 125.298 121.223 0.036 0.000 2.403 318 L HA 1.183 5.523 4.340 0.000 0.000 0.253 318 L C 0.091 177.029 176.870 0.114 0.000 1.045 318 L CA -0.408 54.483 54.840 0.085 0.000 0.845 318 L CB 1.536 43.672 42.059 0.128 0.000 1.447 318 L HN 0.786 nan 8.230 nan 0.000 0.411 319 G N -0.802 108.053 108.800 0.092 0.000 2.250 319 G HA2 0.126 4.086 3.960 0.000 0.000 0.252 319 G HA3 0.126 4.086 3.960 0.000 0.000 0.252 319 G C -1.056 173.892 174.900 0.081 0.000 1.325 319 G CA -0.429 44.730 45.100 0.100 0.000 1.091 319 G HN 0.880 nan 8.290 nan 0.000 0.476 320 S N 3.235 118.993 115.700 0.096 0.000 2.563 320 S HA 0.300 4.770 4.470 0.000 0.000 0.294 320 S C -0.503 174.147 174.600 0.083 0.000 1.279 320 S CA 0.206 58.457 58.200 0.085 0.000 1.069 320 S CB 1.498 64.761 63.200 0.104 0.000 0.828 320 S HN 0.601 nan 8.310 nan 0.000 0.497 321 P HA -0.183 nan 4.420 nan 0.000 0.215 321 P C 0.618 177.961 177.300 0.071 0.000 1.157 321 P CA 1.368 64.501 63.100 0.055 0.000 0.874 321 P CB 0.087 31.810 31.700 0.039 0.000 0.790 322 D N -0.465 119.985 120.400 0.083 0.000 2.178 322 D HA -0.125 4.515 4.640 0.000 0.000 0.201 322 D C 1.742 178.125 176.300 0.137 0.000 0.980 322 D CA 0.966 55.026 54.000 0.099 0.000 0.842 322 D CB -0.629 40.233 40.800 0.102 0.000 0.948 322 D HN 0.198 nan 8.370 nan 0.000 0.472 323 D N -0.313 120.187 120.400 0.166 0.000 2.123 323 D HA -0.060 4.580 4.640 0.000 0.000 0.200 323 D C 2.269 178.655 176.300 0.143 0.000 0.976 323 D CA 0.433 54.569 54.000 0.225 0.000 0.831 323 D CB -0.046 40.925 40.800 0.284 0.000 0.974 323 D HN 0.074 nan 8.370 nan 0.000 0.469 324 V N 1.330 121.299 119.914 0.091 0.000 2.358 324 V HA -0.198 3.922 4.120 0.000 0.000 0.246 324 V C 2.488 178.622 176.094 0.066 0.000 1.047 324 V CA 0.927 63.256 62.300 0.048 0.000 1.035 324 V CB -0.305 31.540 31.823 0.037 0.000 0.658 324 V HN 0.128 nan 8.190 nan 0.000 0.452 325 L N 0.069 121.330 121.223 0.063 0.000 2.042 325 L HA -0.177 4.163 4.340 0.000 0.000 0.210 325 L C 2.467 179.364 176.870 0.045 0.000 1.076 325 L CA 1.940 56.809 54.840 0.049 0.000 0.749 325 L CB -1.070 41.020 42.059 0.050 0.000 0.893 325 L HN 0.466 nan 8.230 nan 0.000 0.432 326 E N -1.272 118.976 120.200 0.080 0.000 2.077 326 E HA -0.280 4.070 4.350 0.000 0.000 0.193 326 E C 2.265 178.880 176.600 0.025 0.000 0.989 326 E CA 1.070 57.534 56.400 0.106 0.000 0.800 326 E CB -0.195 29.640 29.700 0.226 0.000 0.746 326 E HN 0.377 nan 8.360 nan 0.000 0.452 327 F N 1.282 121.053 119.950 -0.298 0.000 2.102 327 F HA -0.159 4.369 4.527 0.000 0.000 0.298 327 F C 1.876 177.557 175.800 -0.198 0.000 1.105 327 F CA 1.301 58.950 58.000 -0.585 0.000 1.239 327 F CB -0.251 38.234 39.000 -0.857 0.000 0.991 327 F HN -0.008 nan 8.300 nan 0.000 0.474 328 L N 0.432 121.540 121.223 -0.192 0.000 2.127 328 L HA -0.256 4.084 4.340 0.000 0.000 0.211 328 L C 2.580 179.374 176.870 -0.127 0.000 1.089 328 L CA 1.877 56.617 54.840 -0.168 0.000 0.757 328 L CB -0.762 41.282 42.059 -0.025 0.000 0.899 328 L HN 0.203 nan 8.230 nan 0.000 0.434 329 K N 0.192 120.537 120.400 -0.092 0.000 2.026 329 K HA -0.162 4.158 4.320 0.000 0.000 0.208 329 K C 1.951 178.509 176.600 -0.070 0.000 1.048 329 K CA 1.578 57.836 56.287 -0.048 0.000 0.929 329 K CB -0.030 32.464 32.500 -0.010 0.000 0.713 329 K HN 0.070 nan 8.250 nan 0.000 0.439 330 V N 0.639 120.481 119.914 -0.121 0.000 2.358 330 V HA -0.234 3.886 4.120 0.000 0.000 0.246 330 V C 2.123 178.153 176.094 -0.107 0.000 1.047 330 V CA 1.825 64.076 62.300 -0.082 0.000 1.035 330 V CB -0.711 31.070 31.823 -0.070 0.000 0.658 330 V HN 0.374 nan 8.190 nan 0.000 0.452 331 Y N 1.567 121.575 120.300 -0.486 0.000 2.128 331 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 331 Y C 2.645 178.455 175.900 -0.150 0.000 1.154 331 Y CA 2.335 60.188 58.100 -0.411 0.000 1.149 331 Y CB -0.171 37.946 38.460 -0.571 0.000 0.976 331 Y HN 0.341 nan 8.280 nan 0.000 0.505 332 E N 1.045 121.236 120.200 -0.014 0.000 2.110 332 E HA -0.253 4.097 4.350 0.000 0.000 0.193 332 E C 2.153 178.699 176.600 -0.090 0.000 0.988 332 E CA 1.891 58.273 56.400 -0.030 0.000 0.804 332 E CB -0.460 29.242 29.700 0.003 0.000 0.745 332 E HN 0.502 nan 8.360 nan 0.000 0.458 333 K N -0.657 119.692 120.400 -0.085 0.000 2.152 333 K HA -0.186 4.135 4.320 0.000 0.000 0.206 333 K C 1.270 177.717 176.600 -0.254 0.000 1.048 333 K CA 1.552 57.752 56.287 -0.145 0.000 0.933 333 K CB -0.224 32.197 32.500 -0.132 0.000 0.721 333 K HN 0.373 nan 8.250 nan 0.000 0.447 334 H N -0.227 118.716 119.070 -0.213 0.000 2.517 334 H HA 0.202 4.758 4.556 0.000 0.000 0.282 334 H C 0.041 175.209 175.328 -0.268 0.000 1.023 334 H CA -0.180 55.733 56.048 -0.225 0.000 1.169 334 H CB 0.673 30.285 29.762 -0.251 0.000 1.454 334 H HN 0.073 nan 8.280 nan 0.000 0.556 335 S N 0.000 115.591 115.700 -0.182 0.000 2.498 335 S HA 0.000 4.470 4.470 0.000 0.000 0.327 335 S CA 0.000 58.096 58.200 -0.173 0.000 1.107 335 S CB 0.000 63.078 63.200 -0.203 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517