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 3a29_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXKKLDVLSN 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 0.000 176.318 176.300 0.029 0.000 2.045 9 D CA 0.000 54.014 54.000 0.023 0.000 0.868 9 D CB 0.000 40.817 40.800 0.028 0.000 0.688 10 V N 1.933 121.866 119.914 0.031 0.000 2.872 10 V HA 0.251 4.371 4.120 -0.000 0.000 0.307 10 V C -0.286 175.845 176.094 0.062 0.000 1.072 10 V CA 0.529 62.852 62.300 0.039 0.000 1.148 10 V CB 0.931 32.776 31.823 0.036 0.000 0.954 10 V HN 0.698 nan 8.190 nan 0.000 0.490 11 N N 2.341 121.089 118.700 0.080 0.000 2.260 11 N HA 0.575 5.314 4.740 -0.000 0.000 0.293 11 N C -0.744 174.877 175.510 0.184 0.000 1.058 11 N CA -0.069 53.062 53.050 0.135 0.000 0.824 11 N CB 2.441 41.017 38.487 0.148 0.000 1.551 11 N HN 0.908 nan 8.380 nan 0.000 0.475 12 T N -0.507 114.176 114.554 0.215 0.000 2.942 12 T HA 0.344 4.694 4.350 -0.000 0.000 0.289 12 T C 1.256 176.114 174.700 0.262 0.000 1.044 12 T CA -0.706 61.536 62.100 0.237 0.000 1.023 12 T CB 1.304 70.260 68.868 0.147 0.000 1.123 12 T HN 0.256 nan 8.240 nan 0.000 0.512 13 L N 1.221 122.517 121.223 0.121 0.000 2.046 13 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 13 L C 2.555 179.394 176.870 -0.051 0.000 1.077 13 L CA 2.198 56.860 54.840 -0.296 0.000 0.747 13 L CB -1.360 40.358 42.059 -0.567 0.000 0.896 13 L HN 0.956 nan 8.230 nan 0.000 0.432 14 T N -0.393 114.172 114.554 0.017 0.000 2.684 14 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 14 T C 2.000 176.730 174.700 0.050 0.000 1.036 14 T CA 1.816 63.929 62.100 0.021 0.000 1.148 14 T CB -0.301 68.583 68.868 0.027 0.000 0.863 14 T HN 0.366 nan 8.240 nan 0.000 0.436 15 R N -0.233 120.322 120.500 0.092 0.000 2.081 15 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 15 R C 2.277 178.649 176.300 0.120 0.000 1.131 15 R CA 1.390 57.546 56.100 0.094 0.000 0.960 15 R CB -0.488 29.878 30.300 0.110 0.000 0.856 15 R HN 0.415 nan 8.270 nan 0.000 0.436 16 F N 0.765 120.745 119.950 0.050 0.000 2.095 16 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 16 F C 1.946 177.756 175.800 0.016 0.000 1.104 16 F CA 1.605 59.649 58.000 0.074 0.000 1.232 16 F CB -0.409 38.707 39.000 0.193 0.000 0.987 16 F HN -0.187 nan 8.300 nan 0.000 0.475 17 V N 0.448 120.391 119.914 0.049 0.000 2.295 17 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 17 V C 2.373 178.390 176.094 -0.127 0.000 1.049 17 V CA 2.126 64.378 62.300 -0.080 0.000 1.024 17 V CB -0.656 31.145 31.823 -0.036 0.000 0.648 17 V HN 0.501 nan 8.190 nan 0.000 0.447 18 M N 0.375 119.931 119.600 -0.074 0.000 2.159 18 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 18 M C 1.911 178.158 176.300 -0.089 0.000 1.063 18 M CA 1.988 57.249 55.300 -0.064 0.000 1.110 18 M CB -0.521 32.060 32.600 -0.032 0.000 1.374 18 M HN 0.320 nan 8.290 nan 0.000 0.411 19 E N 0.072 120.201 120.200 -0.119 0.000 2.047 19 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 19 E C 1.849 178.343 176.600 -0.176 0.000 0.987 19 E CA 1.563 57.885 56.400 -0.129 0.000 0.799 19 E CB -0.218 29.409 29.700 -0.123 0.000 0.752 19 E HN 0.494 nan 8.360 nan 0.000 0.449 20 E N -0.325 119.698 120.200 -0.295 0.000 2.110 20 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 20 E C 2.042 178.556 176.600 -0.144 0.000 0.988 20 E CA 1.139 57.380 56.400 -0.266 0.000 0.804 20 E CB -0.691 28.773 29.700 -0.393 0.000 0.745 20 E HN 0.425 nan 8.360 nan 0.000 0.458 21 G N 1.081 109.807 108.800 -0.124 0.000 2.402 21 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 21 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 21 G C 1.733 176.604 174.900 -0.048 0.000 1.162 21 G CA 0.450 45.509 45.100 -0.068 0.000 0.777 21 G HN 0.161 nan 8.290 nan 0.000 0.539 22 R N 0.362 120.828 120.500 -0.056 0.000 2.091 22 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 22 R C 2.643 178.922 176.300 -0.034 0.000 1.136 22 R CA 1.555 57.631 56.100 -0.039 0.000 0.959 22 R CB -0.179 30.096 30.300 -0.041 0.000 0.856 22 R HN 0.325 nan 8.270 nan 0.000 0.437 23 K N -0.289 120.082 120.400 -0.047 0.000 2.057 23 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 23 K C 2.025 178.612 176.600 -0.022 0.000 1.050 23 K CA 1.223 57.488 56.287 -0.036 0.000 0.935 23 K CB -0.112 32.359 32.500 -0.049 0.000 0.715 23 K HN 0.126 nan 8.250 nan 0.000 0.439 24 A N 1.332 124.139 122.820 -0.022 0.000 2.076 24 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 24 A C 0.481 178.068 177.584 0.005 0.000 1.160 24 A CA 0.992 53.028 52.037 -0.002 0.000 0.653 24 A CB -0.443 18.560 19.000 0.006 0.000 0.801 24 A HN 0.385 nan 8.150 nan 0.000 0.455 25 R N -1.701 118.798 120.500 -0.001 0.000 3.336 25 R HA -0.173 4.167 4.340 -0.000 0.000 0.260 25 R C 0.643 176.949 176.300 0.010 0.000 1.032 25 R CA 0.151 56.252 56.100 0.002 0.000 0.693 25 R CB -2.336 27.965 30.300 0.001 0.000 1.134 25 R HN 0.694 nan 8.270 nan 0.000 0.433 26 G N -0.686 108.124 108.800 0.016 0.000 3.039 26 G HA2 0.308 4.268 3.960 -0.000 0.000 0.159 26 G HA3 0.308 4.268 3.960 -0.000 0.000 0.159 26 G C 1.006 175.920 174.900 0.024 0.000 1.284 26 G CA 0.139 45.255 45.100 0.026 0.000 0.996 26 G HN 0.191 nan 8.290 nan 0.000 0.592 27 T N -3.511 111.064 114.554 0.035 0.000 3.043 27 T HA 0.315 4.665 4.350 -0.000 0.000 0.263 27 T C 1.811 176.531 174.700 0.033 0.000 1.094 27 T CA 1.337 63.455 62.100 0.030 0.000 1.127 27 T CB -0.076 68.812 68.868 0.034 0.000 0.905 27 T HN 2.201 nan 8.240 nan 0.000 0.490 28 G N 0.758 109.586 108.800 0.046 0.000 2.157 28 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.239 28 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.239 28 G C 0.504 175.436 174.900 0.054 0.000 0.982 28 G CA 0.543 45.662 45.100 0.032 0.000 0.650 28 G HN 0.565 nan 8.290 nan 0.000 0.527 29 E N -0.664 119.602 120.200 0.111 0.000 2.031 29 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 29 E C 2.503 179.194 176.600 0.152 0.000 0.994 29 E CA 1.395 57.897 56.400 0.170 0.000 0.800 29 E CB -0.118 29.732 29.700 0.250 0.000 0.752 29 E HN 0.462 nan 8.360 nan 0.000 0.447 30 L N 0.763 122.071 121.223 0.142 0.000 2.127 30 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 30 L C 2.172 178.959 176.870 -0.139 0.000 1.089 30 L CA 1.868 56.589 54.840 -0.199 0.000 0.757 30 L CB -0.691 41.193 42.059 -0.292 0.000 0.899 30 L HN 0.127 nan 8.230 nan 0.000 0.434 31 T N -1.050 113.467 114.554 -0.061 0.000 2.708 31 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 31 T C 1.830 176.494 174.700 -0.061 0.000 1.037 31 T CA 1.383 63.444 62.100 -0.065 0.000 1.146 31 T CB -0.142 68.701 68.868 -0.041 0.000 0.865 31 T HN 0.362 nan 8.240 nan 0.000 0.435 32 Q N 0.502 120.285 119.800 -0.029 0.000 2.124 32 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 32 Q C 2.387 178.363 176.000 -0.040 0.000 0.977 32 Q CA 0.918 56.710 55.803 -0.018 0.000 0.850 32 Q CB -0.687 28.065 28.738 0.023 0.000 0.901 32 Q HN 0.487 nan 8.270 nan 0.000 0.429 33 L N 0.104 121.292 121.223 -0.058 0.000 1.994 33 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 33 L C 2.260 179.027 176.870 -0.172 0.000 1.071 33 L CA 1.085 55.862 54.840 -0.105 0.000 0.745 33 L CB -0.291 41.676 42.059 -0.153 0.000 0.892 33 L HN 0.188 nan 8.230 nan 0.000 0.431 34 L N -0.193 120.915 121.223 -0.192 0.000 2.046 34 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 34 L C 2.236 178.990 176.870 -0.194 0.000 1.077 34 L CA 1.964 56.669 54.840 -0.226 0.000 0.747 34 L CB -0.769 41.176 42.059 -0.189 0.000 0.896 34 L HN 0.435 nan 8.230 nan 0.000 0.432 35 N N -0.809 117.813 118.700 -0.129 0.000 2.084 35 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 35 N C 1.922 177.377 175.510 -0.092 0.000 1.030 35 N CA 1.428 54.422 53.050 -0.093 0.000 0.849 35 N CB -0.008 38.444 38.487 -0.058 0.000 1.012 35 N HN 0.200 nan 8.380 nan 0.000 0.423 36 S N 1.040 116.683 115.700 -0.096 0.000 2.368 36 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 36 S C 1.868 176.386 174.600 -0.137 0.000 1.030 36 S CA 0.686 58.831 58.200 -0.091 0.000 0.999 36 S CB -0.307 62.847 63.200 -0.077 0.000 0.844 36 S HN 0.223 nan 8.310 nan 0.000 0.459 37 L N 1.554 122.649 121.223 -0.213 0.000 2.046 37 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 37 L C 2.528 179.260 176.870 -0.231 0.000 1.077 37 L CA 1.570 56.226 54.840 -0.307 0.000 0.747 37 L CB -1.148 40.611 42.059 -0.499 0.000 0.896 37 L HN 0.498 nan 8.230 nan 0.000 0.432 38 C N -0.954 118.231 119.300 -0.191 0.000 2.413 38 C HA -0.205 4.255 4.460 -0.000 0.000 0.276 38 C C 2.722 177.753 174.990 0.068 0.000 1.236 38 C CA 1.762 60.740 59.018 -0.067 0.000 1.735 38 C CB -1.130 26.575 27.740 -0.058 0.000 2.031 38 C HN 0.670 nan 8.230 nan 0.000 0.474 39 T N 0.868 115.425 114.554 0.005 0.000 2.746 39 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 39 T C 2.148 176.852 174.700 0.006 0.000 1.039 39 T CA 1.768 63.875 62.100 0.012 0.000 1.142 39 T CB -0.595 68.263 68.868 -0.015 0.000 0.866 39 T HN 0.731 nan 8.240 nan 0.000 0.444 40 A N 0.978 123.779 122.820 -0.032 0.000 1.908 40 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 40 A C 2.580 180.175 177.584 0.019 0.000 1.181 40 A CA 1.439 53.454 52.037 -0.038 0.000 0.627 40 A CB -1.099 17.840 19.000 -0.102 0.000 0.818 40 A HN 0.352 nan 8.150 nan 0.000 0.445 41 V N 0.115 120.068 119.914 0.065 0.000 2.407 41 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 41 V C 2.446 178.688 176.094 0.247 0.000 1.055 41 V CA 2.393 64.820 62.300 0.212 0.000 1.049 41 V CB -0.620 31.342 31.823 0.231 0.000 0.662 41 V HN 0.564 nan 8.190 nan 0.000 0.455 42 K N -0.018 120.487 120.400 0.174 0.000 2.148 42 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 42 K C 2.291 178.897 176.600 0.010 0.000 1.050 42 K CA 1.259 57.586 56.287 0.068 0.000 0.942 42 K CB -0.328 32.159 32.500 -0.023 0.000 0.724 42 K HN 0.477 nan 8.250 nan 0.000 0.446 43 A N 1.567 124.389 122.820 0.002 0.000 1.902 43 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 43 A C 2.103 179.650 177.584 -0.062 0.000 1.181 43 A CA 1.215 53.235 52.037 -0.029 0.000 0.623 43 A CB -0.533 18.452 19.000 -0.025 0.000 0.818 43 A HN 0.150 nan 8.150 nan 0.000 0.443 44 I N -0.798 119.728 120.570 -0.074 0.000 2.179 44 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 44 I C 2.840 178.737 176.117 -0.367 0.000 1.088 44 I CA 1.480 62.663 61.300 -0.194 0.000 1.357 44 I CB -0.316 37.577 38.000 -0.178 0.000 1.051 44 I HN 0.411 nan 8.210 nan 0.000 0.409 45 S N -0.020 115.496 115.700 -0.307 0.000 2.359 45 S HA -0.259 4.211 4.470 -0.000 0.000 0.224 45 S C 2.302 176.816 174.600 -0.144 0.000 1.035 45 S CA 2.154 60.201 58.200 -0.254 0.000 1.018 45 S CB -0.359 62.899 63.200 0.097 0.000 0.876 45 S HN 0.458 nan 8.310 nan 0.000 0.448 46 S N 0.592 116.237 115.700 -0.091 0.000 2.359 46 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 46 S C 2.068 176.626 174.600 -0.069 0.000 1.035 46 S CA 1.582 59.744 58.200 -0.063 0.000 1.018 46 S CB -0.789 62.383 63.200 -0.048 0.000 0.876 46 S HN 0.706 nan 8.310 nan 0.000 0.448 47 A N 0.535 123.301 122.820 -0.091 0.000 1.930 47 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 47 A C 2.320 179.852 177.584 -0.086 0.000 1.175 47 A CA 1.598 53.590 52.037 -0.075 0.000 0.627 47 A CB -0.902 18.053 19.000 -0.076 0.000 0.815 47 A HN 0.451 nan 8.150 nan 0.000 0.443 48 V N -0.161 119.660 119.914 -0.154 0.000 2.407 48 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 48 V C 2.377 178.432 176.094 -0.064 0.000 1.055 48 V CA 2.103 64.320 62.300 -0.139 0.000 1.049 48 V CB -0.761 30.901 31.823 -0.268 0.000 0.662 48 V HN 0.445 nan 8.190 nan 0.000 0.455 49 R N 0.147 120.614 120.500 -0.055 0.000 2.328 49 R HA 0.093 4.433 4.340 -0.000 0.000 0.200 49 R C 0.620 176.911 176.300 -0.015 0.000 0.983 49 R CA 0.034 56.122 56.100 -0.021 0.000 1.062 49 R CB -0.285 30.008 30.300 -0.012 0.000 0.956 49 R HN 0.257 nan 8.270 nan 0.000 0.479 50 K N -1.646 118.744 120.400 -0.016 0.000 3.192 50 K HA -0.169 4.151 4.320 -0.000 0.000 0.278 50 K C -0.528 176.078 176.600 0.010 0.000 1.164 50 K CA 0.912 57.200 56.287 0.001 0.000 0.816 50 K CB -2.582 29.919 32.500 0.002 0.000 1.256 50 K HN 0.343 nan 8.250 nan 0.000 0.497 51 A N 0.178 123.000 122.820 0.003 0.000 2.520 51 A HA 0.458 4.778 4.320 -0.000 0.000 0.245 51 A C 1.611 179.219 177.584 0.040 0.000 1.072 51 A CA 1.225 53.271 52.037 0.014 0.000 0.761 51 A CB 0.028 19.028 19.000 0.001 0.000 1.004 51 A HN 1.271 nan 8.150 nan 0.000 0.499 52 G N 1.769 110.611 108.800 0.070 0.000 2.162 52 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 52 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 52 G C 0.847 175.836 174.900 0.148 0.000 0.976 52 G CA 0.471 45.654 45.100 0.138 0.000 0.655 52 G HN 1.189 nan 8.290 nan 0.000 0.533 53 I N 0.359 120.991 120.570 0.103 0.000 2.567 53 I HA 0.021 4.191 4.170 -0.000 0.000 0.257 53 I C 2.750 178.977 176.117 0.183 0.000 1.184 53 I CA 1.846 63.232 61.300 0.145 0.000 1.451 53 I CB -0.212 37.848 38.000 0.100 0.000 1.089 53 I HN 0.375 nan 8.210 nan 0.000 0.441 54 A N 0.097 122.962 122.820 0.076 0.000 1.940 54 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 54 A C 2.093 179.663 177.584 -0.024 0.000 1.176 54 A CA 1.603 53.640 52.037 0.001 0.000 0.631 54 A CB -0.937 17.995 19.000 -0.112 0.000 0.814 54 A HN 0.564 nan 8.150 nan 0.000 0.446 55 H N -1.064 118.052 119.070 0.077 0.000 2.423 55 H HA 0.018 4.574 4.556 0.000 0.000 0.297 55 H C 1.945 177.299 175.328 0.044 0.000 1.075 55 H CA 1.453 57.531 56.048 0.049 0.000 1.342 55 H CB -0.066 29.711 29.762 0.026 0.000 1.395 55 H HN 0.415 nan 8.280 nan 0.000 0.530 56 L N -0.196 121.126 121.223 0.166 0.000 2.201 56 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 56 L C 1.163 177.963 176.870 -0.118 0.000 1.105 56 L CA 0.988 55.850 54.840 0.036 0.000 0.775 56 L CB -0.132 41.957 42.059 0.051 0.000 0.913 56 L HN 0.172 nan 8.230 nan 0.000 0.440 57 Y N -0.476 119.825 120.300 0.002 0.000 2.583 57 Y HA 0.333 4.883 4.550 0.001 0.000 0.294 57 Y C 1.534 177.423 175.900 -0.019 0.000 1.170 57 Y CA 0.073 58.166 58.100 -0.011 0.000 1.265 57 Y CB 0.020 38.469 38.460 -0.018 0.000 1.119 57 Y HN 0.138 nan 8.280 nan 0.000 0.522 58 G N 0.594 109.423 108.800 0.048 0.000 2.147 58 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.244 58 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.244 58 G C 1.184 176.087 174.900 0.005 0.000 1.005 58 G CA 0.511 45.627 45.100 0.025 0.000 0.713 58 G HN 0.576 nan 8.290 nan 0.000 0.515 59 I N -0.243 120.299 120.570 -0.046 0.000 2.335 59 I HA 0.041 4.211 4.170 -0.000 0.000 0.251 59 I C 2.312 178.388 176.117 -0.068 0.000 1.129 59 I CA 2.176 63.415 61.300 -0.101 0.000 1.402 59 I CB 0.024 37.877 38.000 -0.244 0.000 1.069 59 I HN 0.446 nan 8.210 nan 0.000 0.424 60 A N 0.463 123.269 122.820 -0.023 0.000 2.460 60 A HA 0.544 4.864 4.320 -0.000 0.000 0.258 60 A C 0.790 178.403 177.584 0.047 0.000 1.300 60 A CA 0.370 52.437 52.037 0.051 0.000 0.913 60 A CB -0.651 18.451 19.000 0.171 0.000 1.031 60 A HN 0.648 nan 8.150 nan 0.000 0.512 72 K N 1.439 121.839 120.400 0.000 0.000 2.498 72 K HA 0.309 4.629 4.320 -0.000 0.000 0.254 72 K C 0.083 176.685 176.600 0.003 0.000 0.933 72 K CA -1.000 55.289 56.287 0.003 0.000 0.806 72 K CB 1.637 34.139 32.500 0.003 0.000 1.301 72 K HN 0.205 nan 8.250 nan 0.000 0.432 73 L N 2.668 123.892 121.223 0.003 0.000 2.083 73 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 73 L C 1.042 177.913 176.870 0.001 0.000 1.083 73 L CA 2.006 56.843 54.840 -0.005 0.000 0.752 73 L CB -0.381 41.673 42.059 -0.008 0.000 0.899 73 L HN 0.862 nan 8.230 nan 0.000 0.433 74 D N -1.149 119.258 120.400 0.011 0.000 2.097 74 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 74 D C 2.311 178.624 176.300 0.022 0.000 0.989 74 D CA 1.593 55.605 54.000 0.020 0.000 0.827 74 D CB -0.154 40.654 40.800 0.013 0.000 0.966 74 D HN 0.206 nan 8.370 nan 0.000 0.456 75 V N 0.931 120.853 119.914 0.014 0.000 2.358 75 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 75 V C 2.436 178.542 176.094 0.019 0.000 1.047 75 V CA 0.976 63.285 62.300 0.015 0.000 1.035 75 V CB -0.395 31.433 31.823 0.008 0.000 0.658 75 V HN 0.148 nan 8.190 nan 0.000 0.452 76 L N 0.159 121.388 121.223 0.010 0.000 2.046 76 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 76 L C 2.498 179.374 176.870 0.009 0.000 1.077 76 L CA 2.173 57.015 54.840 0.004 0.000 0.747 76 L CB -0.762 41.292 42.059 -0.007 0.000 0.896 76 L HN 0.258 nan 8.230 nan 0.000 0.432 77 S N -0.113 115.596 115.700 0.014 0.000 2.370 77 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 77 S C 1.831 176.473 174.600 0.070 0.000 1.033 77 S CA 1.568 59.786 58.200 0.029 0.000 1.011 77 S CB -0.623 62.603 63.200 0.044 0.000 0.852 77 S HN 0.626 nan 8.310 nan 0.000 0.457 78 N N 1.362 120.120 118.700 0.095 0.000 2.142 78 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 78 N C 1.135 176.713 175.510 0.113 0.000 1.023 78 N CA 1.392 54.538 53.050 0.160 0.000 0.852 78 N CB -0.229 38.331 38.487 0.122 0.000 0.998 78 N HN 0.192 nan 8.380 nan 0.000 0.424 79 D N 0.177 120.612 120.400 0.059 0.000 2.117 79 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 79 D C 2.026 178.333 176.300 0.013 0.000 0.987 79 D CA 0.701 54.722 54.000 0.035 0.000 0.829 79 D CB -0.364 40.447 40.800 0.018 0.000 0.961 79 D HN 0.316 nan 8.370 nan 0.000 0.460 80 L N 0.417 121.640 121.223 0.000 0.000 1.989 80 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 80 L C 2.631 179.463 176.870 -0.064 0.000 1.071 80 L CA 0.880 55.704 54.840 -0.026 0.000 0.749 80 L CB -0.536 41.508 42.059 -0.026 0.000 0.890 80 L HN -0.049 nan 8.230 nan 0.000 0.431 81 V N -0.751 119.104 119.914 -0.097 0.000 2.295 81 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 81 V C 2.614 178.578 176.094 -0.217 0.000 1.049 81 V CA 1.624 63.767 62.300 -0.262 0.000 1.024 81 V CB -0.478 31.014 31.823 -0.551 0.000 0.648 81 V HN 0.364 nan 8.190 nan 0.000 0.447 82 M N 0.032 119.598 119.600 -0.057 0.000 2.073 82 M HA -0.189 4.290 4.480 -0.000 0.000 0.258 82 M C 2.158 178.449 176.300 -0.014 0.000 1.070 82 M CA 1.787 57.105 55.300 0.029 0.000 1.103 82 M CB -1.609 31.052 32.600 0.100 0.000 1.321 82 M HN 0.429 nan 8.290 nan 0.000 0.405 83 N N -0.301 118.388 118.700 -0.019 0.000 2.142 83 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 83 N C 1.639 177.129 175.510 -0.033 0.000 1.023 83 N CA 1.202 54.239 53.050 -0.021 0.000 0.852 83 N CB -0.076 38.403 38.487 -0.013 0.000 0.998 83 N HN 0.258 nan 8.380 nan 0.000 0.424 84 M N 0.893 120.461 119.600 -0.055 0.000 2.132 84 M HA -0.026 4.454 4.480 -0.000 0.000 0.263 84 M C 2.234 178.496 176.300 -0.062 0.000 1.065 84 M CA 0.897 56.162 55.300 -0.058 0.000 1.122 84 M CB -1.104 31.445 32.600 -0.085 0.000 1.365 84 M HN 0.098 nan 8.290 nan 0.000 0.411 85 L N -0.510 120.656 121.223 -0.095 0.000 2.027 85 L HA -0.231 4.109 4.340 -0.000 0.000 0.206 85 L C 2.471 179.317 176.870 -0.039 0.000 1.074 85 L CA 1.208 56.000 54.840 -0.080 0.000 0.745 85 L CB -0.627 41.364 42.059 -0.113 0.000 0.898 85 L HN 0.280 nan 8.230 nan 0.000 0.433 86 K N 0.236 120.609 120.400 -0.045 0.000 2.032 86 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 86 K C 2.110 178.642 176.600 -0.114 0.000 1.048 86 K CA 1.924 58.165 56.287 -0.076 0.000 0.927 86 K CB -0.308 32.151 32.500 -0.069 0.000 0.712 86 K HN 0.356 nan 8.250 nan 0.000 0.441 87 S N 0.512 116.188 115.700 -0.040 0.000 2.603 87 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 87 S C 1.765 176.499 174.600 0.224 0.000 0.972 87 S CA 1.002 59.236 58.200 0.057 0.000 0.935 87 S CB -0.213 63.033 63.200 0.076 0.000 0.769 87 S HN 0.291 nan 8.310 nan 0.000 0.536 88 S N 0.437 116.220 115.700 0.138 0.000 2.496 88 S HA 0.142 4.612 4.470 -0.000 0.000 0.224 88 S C 0.685 175.488 174.600 0.338 0.000 0.996 88 S CA -0.004 58.303 58.200 0.178 0.000 0.927 88 S CB -1.080 62.160 63.200 0.066 0.000 0.774 88 S HN 0.467 nan 8.310 nan 0.000 0.524 89 F N -0.051 119.906 119.950 0.012 0.000 3.006 89 F HA -0.270 4.257 4.527 -0.000 0.000 0.289 89 F C 1.323 177.147 175.800 0.040 0.000 0.772 89 F CA 0.298 58.310 58.000 0.021 0.000 1.162 89 F CB -1.640 37.368 39.000 0.013 0.000 1.382 89 F HN 0.429 nan 8.300 nan 0.000 0.406 90 A N -1.067 121.863 122.820 0.184 0.000 2.431 90 A HA 0.492 4.812 4.320 -0.000 0.000 0.239 90 A C 0.988 178.698 177.584 0.210 0.000 1.230 90 A CA 0.820 52.982 52.037 0.207 0.000 0.928 90 A CB 0.108 19.238 19.000 0.217 0.000 1.006 90 A HN 0.395 nan 8.150 nan 0.000 0.520 91 T N -4.326 110.298 114.554 0.118 0.000 2.930 91 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 91 T C 0.578 175.309 174.700 0.052 0.000 1.052 91 T CA -0.033 62.134 62.100 0.111 0.000 1.017 91 T CB 1.440 70.364 68.868 0.094 0.000 1.137 91 T HN 0.678 nan 8.240 nan 0.000 0.511 92 C N -0.017 119.318 119.300 0.058 0.000 3.484 92 C HA 0.653 5.113 4.460 -0.000 0.000 0.543 92 C C -0.075 174.937 174.990 0.037 0.000 1.395 92 C CA -0.320 58.714 59.018 0.027 0.000 2.412 92 C CB -0.494 27.254 27.740 0.014 0.000 3.532 92 C HN 0.671 nan 8.230 nan 0.000 0.584 93 V N 2.401 122.355 119.914 0.067 0.000 2.638 93 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 93 V C -0.941 175.223 176.094 0.117 0.000 1.052 93 V CA -0.179 62.165 62.300 0.072 0.000 0.885 93 V CB 1.793 33.649 31.823 0.056 0.000 0.999 93 V HN 0.400 nan 8.190 nan 0.000 0.424 94 L N 5.042 126.339 121.223 0.122 0.000 2.349 94 L HA 0.677 5.017 4.340 -0.000 0.000 0.278 94 L C -0.852 176.091 176.870 0.121 0.000 0.996 94 L CA -0.767 54.188 54.840 0.192 0.000 0.825 94 L CB 2.123 44.329 42.059 0.245 0.000 1.243 94 L HN 0.352 nan 8.230 nan 0.000 0.412 95 V N 2.046 122.012 119.914 0.086 0.000 2.384 95 V HA 0.485 4.605 4.120 -0.000 0.000 0.287 95 V C -0.050 175.813 176.094 -0.384 0.000 1.020 95 V CA -0.282 61.989 62.300 -0.047 0.000 0.850 95 V CB 1.761 33.612 31.823 0.047 0.000 0.987 95 V HN 0.792 nan 8.190 nan 0.000 0.436 96 S N 2.641 118.039 115.700 -0.503 0.000 2.526 96 S HA 0.338 4.808 4.470 -0.000 0.000 0.293 96 S C 0.779 174.973 174.600 -0.677 0.000 1.092 96 S CA -0.509 57.127 58.200 -0.940 0.000 0.980 96 S CB 1.880 64.587 63.200 -0.822 0.000 1.048 96 S HN 0.821 nan 8.310 nan 0.000 0.483 97 E N 2.201 121.776 120.200 -1.042 0.000 2.267 97 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 97 E C 0.762 177.137 176.600 -0.375 0.000 0.998 97 E CA 1.272 57.139 56.400 -0.889 0.000 0.830 97 E CB 0.153 29.403 29.700 -0.750 0.000 0.751 97 E HN 0.694 nan 8.360 nan 0.000 0.491 98 E N 0.506 120.527 120.200 -0.298 0.000 2.442 98 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 98 E C -0.265 176.263 176.600 -0.119 0.000 1.030 98 E CA 0.254 56.558 56.400 -0.161 0.000 0.869 98 E CB 0.310 29.954 29.700 -0.094 0.000 0.857 98 E HN 0.242 nan 8.360 nan 0.000 0.505 99 D N 0.471 120.806 120.400 -0.108 0.000 2.362 99 D HA 0.078 4.718 4.640 -0.000 0.000 0.247 99 D C 0.800 177.107 176.300 0.011 0.000 1.050 99 D CA -0.278 53.697 54.000 -0.042 0.000 0.839 99 D CB 2.310 43.106 40.800 -0.007 0.000 1.283 99 D HN -0.148 nan 8.370 nan 0.000 0.477 100 K N 1.301 121.658 120.400 -0.072 0.000 2.057 100 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 100 K C 0.257 176.791 176.600 -0.110 0.000 1.049 100 K CA 1.108 57.304 56.287 -0.152 0.000 0.931 100 K CB 0.256 32.522 32.500 -0.390 0.000 0.714 100 K HN 0.459 nan 8.250 nan 0.000 0.440 101 H N -0.875 118.268 119.070 0.121 0.000 2.616 101 H HA 0.369 4.925 4.556 -0.000 0.000 0.353 101 H C -0.677 174.671 175.328 0.035 0.000 1.170 101 H CA -0.566 55.522 56.048 0.068 0.000 1.212 101 H CB 1.589 31.374 29.762 0.038 0.000 1.653 101 H HN 0.239 nan 8.280 nan 0.000 0.537 102 A N 2.403 125.306 122.820 0.139 0.000 2.462 102 A HA 0.220 4.540 4.320 -0.000 0.000 0.243 102 A C 0.153 177.784 177.584 0.078 0.000 1.076 102 A CA -0.302 51.775 52.037 0.066 0.000 0.773 102 A CB -0.198 18.823 19.000 0.034 0.000 1.010 102 A HN 0.413 nan 8.150 nan 0.000 0.493 103 I N 3.393 124.003 120.570 0.068 0.000 2.342 103 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 103 I C -0.043 176.103 176.117 0.049 0.000 1.010 103 I CA -0.738 60.600 61.300 0.063 0.000 1.308 103 I CB 0.816 38.861 38.000 0.075 0.000 1.400 103 I HN 0.321 nan 8.210 nan 0.000 0.488 104 I N 7.250 127.837 120.570 0.029 0.000 2.312 104 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 104 I C 0.374 176.493 176.117 0.003 0.000 1.008 104 I CA -0.745 60.564 61.300 0.015 0.000 1.226 104 I CB 0.975 38.976 38.000 0.002 0.000 1.371 104 I HN 0.080 nan 8.210 nan 0.000 0.468 105 V N 6.356 126.269 119.914 -0.002 0.000 2.673 105 V HA -0.013 4.107 4.120 -0.000 0.000 0.303 105 V C 1.074 177.141 176.094 -0.046 0.000 1.046 105 V CA -0.513 61.769 62.300 -0.030 0.000 1.126 105 V CB -0.007 31.789 31.823 -0.044 0.000 0.934 105 V HN 0.625 nan 8.190 nan 0.000 0.487 106 E N 5.745 125.907 120.200 -0.063 0.000 2.442 106 E HA -0.013 4.337 4.350 -0.000 0.000 0.262 106 E C -1.505 175.051 176.600 -0.073 0.000 1.004 106 E CA -1.215 55.149 56.400 -0.061 0.000 0.928 106 E CB 0.279 29.938 29.700 -0.069 0.000 0.937 106 E HN 0.433 nan 8.360 nan 0.000 0.446 107 P HA -0.214 nan 4.420 nan 0.000 0.217 107 P C 0.692 177.969 177.300 -0.039 0.000 1.158 107 P CA 1.541 64.620 63.100 -0.034 0.000 0.887 107 P CB 0.200 31.889 31.700 -0.018 0.000 0.792 108 E N -0.974 119.198 120.200 -0.046 0.000 2.478 108 E HA -0.101 4.249 4.350 -0.000 0.000 0.198 108 E C 1.002 177.517 176.600 -0.141 0.000 1.046 108 E CA 0.668 57.055 56.400 -0.022 0.000 0.870 108 E CB -0.183 29.526 29.700 0.014 0.000 0.818 108 E HN 0.380 nan 8.360 nan 0.000 0.527 109 K N 0.356 120.565 120.400 -0.318 0.000 2.469 109 K HA 0.177 4.497 4.320 -0.000 0.000 0.204 109 K C -0.115 176.269 176.600 -0.360 0.000 1.047 109 K CA -0.224 55.616 56.287 -0.745 0.000 1.072 109 K CB 0.925 32.954 32.500 -0.784 0.000 0.863 109 K HN -0.108 nan 8.250 nan 0.000 0.530 110 R N 1.181 121.596 120.500 -0.142 0.000 2.442 110 R HA 0.198 4.538 4.340 -0.000 0.000 0.291 110 R C 0.461 176.768 176.300 0.012 0.000 1.069 110 R CA 0.015 56.084 56.100 -0.052 0.000 1.022 110 R CB 1.026 31.309 30.300 -0.029 0.000 0.976 110 R HN 0.110 nan 8.270 nan 0.000 0.443 111 G N 0.822 109.638 108.800 0.026 0.000 3.013 111 G HA2 0.214 4.174 3.960 -0.000 0.000 0.278 111 G HA3 0.214 4.174 3.960 -0.000 0.000 0.278 111 G C 0.202 175.096 174.900 -0.009 0.000 1.353 111 G CA -0.664 44.467 45.100 0.052 0.000 1.043 111 G HN 0.572 nan 8.290 nan 0.000 0.523 112 K N -0.940 119.395 120.400 -0.109 0.000 2.404 112 K HA 0.157 4.477 4.320 -0.000 0.000 0.194 112 K C -0.770 175.626 176.600 -0.339 0.000 1.023 112 K CA 0.061 56.195 56.287 -0.255 0.000 1.094 112 K CB 0.086 32.363 32.500 -0.373 0.000 0.841 112 K HN 0.362 nan 8.250 nan 0.000 0.523 113 Y N 0.751 121.079 120.300 0.046 0.000 2.419 113 Y HA 0.365 4.914 4.550 -0.000 0.000 0.328 113 Y C 0.110 176.057 175.900 0.079 0.000 1.162 113 Y CA -1.200 56.938 58.100 0.062 0.000 1.174 113 Y CB 1.852 40.341 38.460 0.048 0.000 1.228 113 Y HN -0.308 nan 8.280 nan 0.000 0.473 114 V N 3.328 123.426 119.914 0.307 0.000 2.495 114 V HA 0.561 4.681 4.120 -0.000 0.000 0.298 114 V C -0.774 175.496 176.094 0.293 0.000 1.031 114 V CA -0.878 61.571 62.300 0.248 0.000 0.871 114 V CB 1.576 33.527 31.823 0.213 0.000 0.988 114 V HN 0.509 nan 8.190 nan 0.000 0.432 115 V N 3.313 123.389 119.914 0.270 0.000 2.588 115 V HA 0.460 4.580 4.120 -0.000 0.000 0.304 115 V C -0.391 175.945 176.094 0.403 0.000 1.042 115 V CA -0.467 62.020 62.300 0.311 0.000 0.877 115 V CB 1.841 33.812 31.823 0.247 0.000 0.996 115 V HN 0.977 nan 8.190 nan 0.000 0.425 116 C N 6.091 125.640 119.300 0.415 0.000 2.351 116 C HA 0.930 5.390 4.460 -0.000 0.000 0.326 116 C C -0.350 174.924 174.990 0.474 0.000 1.272 116 C CA -0.810 58.433 59.018 0.375 0.000 1.650 116 C CB -0.094 27.861 27.740 0.359 0.000 2.257 116 C HN 0.870 nan 8.230 nan 0.000 0.505 117 F N 0.274 120.359 119.950 0.225 0.000 2.713 117 F HA 0.667 5.194 4.527 -0.001 0.000 0.311 117 F C -1.319 174.496 175.800 0.026 0.000 1.141 117 F CA -1.073 57.043 58.000 0.194 0.000 0.939 117 F CB 1.035 40.145 39.000 0.183 0.000 1.325 117 F HN 0.329 nan 8.300 nan 0.000 0.453 118 D N 3.269 123.801 120.400 0.220 0.000 2.453 118 D HA 0.397 5.037 4.640 -0.000 0.000 0.238 118 D C -1.772 174.699 176.300 0.285 0.000 1.088 118 D CA -2.659 51.371 54.000 0.050 0.000 0.854 118 D CB 2.014 42.877 40.800 0.105 0.000 1.076 118 D HN 0.289 nan 8.370 nan 0.000 0.533 119 P HA -0.117 nan 4.420 nan 0.000 0.216 119 P C 0.333 177.779 177.300 0.244 0.000 1.153 119 P CA 0.542 63.851 63.100 0.349 0.000 0.858 119 P CB 0.769 32.657 31.700 0.312 0.000 0.789 120 L N 0.003 121.332 121.223 0.176 0.000 2.492 120 L HA 0.382 4.722 4.340 -0.000 0.000 0.259 120 L C -1.097 175.850 176.870 0.130 0.000 1.229 120 L CA -0.944 53.999 54.840 0.171 0.000 0.903 120 L CB 0.684 42.809 42.059 0.110 0.000 1.114 120 L HN -0.297 nan 8.230 nan 0.000 0.494 121 D N 2.496 122.979 120.400 0.139 0.000 2.425 121 D HA 0.481 5.121 4.640 -0.000 0.000 0.247 121 D C 1.300 177.647 176.300 0.079 0.000 1.147 121 D CA 1.583 55.639 54.000 0.094 0.000 0.879 121 D CB 0.920 41.766 40.800 0.076 0.000 1.179 121 D HN 0.814 nan 8.370 nan 0.000 0.456 122 G N 2.462 111.300 108.800 0.063 0.000 2.143 122 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.249 122 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.249 122 G C 1.114 176.046 174.900 0.054 0.000 0.981 122 G CA 0.817 45.949 45.100 0.053 0.000 0.665 122 G HN 0.835 nan 8.290 nan 0.000 0.528 123 S N -0.227 115.508 115.700 0.058 0.000 2.507 123 S HA 0.055 4.525 4.470 -0.000 0.000 0.235 123 S C 2.287 176.910 174.600 0.039 0.000 0.988 123 S CA 1.766 59.995 58.200 0.048 0.000 0.944 123 S CB -0.051 63.176 63.200 0.045 0.000 0.762 123 S HN 1.285 nan 8.310 nan 0.000 0.526 124 S N 1.777 117.502 115.700 0.041 0.000 2.419 124 S HA 0.016 4.486 4.470 -0.000 0.000 0.233 124 S C 1.221 175.844 174.600 0.038 0.000 1.016 124 S CA 0.941 59.165 58.200 0.039 0.000 0.974 124 S CB -0.559 62.670 63.200 0.049 0.000 0.786 124 S HN 0.713 nan 8.310 nan 0.000 0.492 125 N N 1.027 119.749 118.700 0.037 0.000 2.416 125 N HA 0.211 4.951 4.740 -0.000 0.000 0.267 125 N C 0.544 176.071 175.510 0.028 0.000 1.294 125 N CA -0.099 52.970 53.050 0.031 0.000 0.891 125 N CB 0.461 38.965 38.487 0.028 0.000 1.238 125 N HN 0.377 nan 8.380 nan 0.000 0.508 126 I N 0.492 121.081 120.570 0.031 0.000 3.176 126 I HA -0.124 4.046 4.170 -0.000 0.000 0.275 126 I C 0.591 176.723 176.117 0.026 0.000 1.298 126 I CA 1.088 62.406 61.300 0.031 0.000 1.445 126 I CB 0.148 38.167 38.000 0.032 0.000 1.075 126 I HN 0.003 nan 8.210 nan 0.000 0.482 127 D N 0.514 120.929 120.400 0.025 0.000 2.224 127 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 127 D C 1.993 178.304 176.300 0.019 0.000 0.965 127 D CA 1.075 55.089 54.000 0.024 0.000 0.852 127 D CB -0.090 40.725 40.800 0.025 0.000 0.947 127 D HN 0.571 nan 8.370 nan 0.000 0.494 128 C N -0.310 119.001 119.300 0.018 0.000 2.625 128 C HA 0.415 4.875 4.460 -0.000 0.000 0.285 128 C C 1.368 176.366 174.990 0.014 0.000 1.279 128 C CA -0.614 58.412 59.018 0.014 0.000 1.698 128 C CB -1.572 26.175 27.740 0.013 0.000 1.821 128 C HN 0.340 nan 8.230 nan 0.000 0.600 129 L N -0.881 120.352 121.223 0.017 0.000 4.040 129 L HA -0.160 4.180 4.340 -0.000 0.000 0.410 129 L C 0.657 177.541 176.870 0.023 0.000 1.187 129 L CA 0.334 55.186 54.840 0.019 0.000 0.956 129 L CB -2.204 39.863 42.059 0.014 0.000 2.022 129 L HN 0.526 nan 8.230 nan 0.000 0.897 130 V N 0.423 120.350 119.914 0.022 0.000 2.924 130 V HA 0.234 4.354 4.120 -0.000 0.000 0.305 130 V C 1.331 177.444 176.094 0.032 0.000 1.073 130 V CA 0.469 62.780 62.300 0.018 0.000 1.098 130 V CB 1.808 33.634 31.823 0.006 0.000 1.000 130 V HN 0.336 nan 8.190 nan 0.000 0.484 131 S N 3.843 119.561 115.700 0.029 0.000 2.558 131 S HA 0.377 4.847 4.470 -0.000 0.000 0.288 131 S C -0.264 174.372 174.600 0.059 0.000 1.318 131 S CA 0.125 58.354 58.200 0.049 0.000 1.056 131 S CB 0.835 64.050 63.200 0.025 0.000 0.853 131 S HN 1.145 nan 8.310 nan 0.000 0.505 132 V N -0.261 119.727 119.914 0.125 0.000 3.141 132 V HA 1.103 5.223 4.120 -0.000 0.000 0.312 132 V C 0.173 176.401 176.094 0.224 0.000 1.157 132 V CA -0.524 61.873 62.300 0.161 0.000 1.041 132 V CB 1.701 33.636 31.823 0.187 0.000 1.071 132 V HN 0.981 nan 8.190 nan 0.000 0.441 133 G N -0.371 108.550 108.800 0.203 0.000 2.663 133 G HA2 0.658 4.618 3.960 -0.000 0.000 0.299 133 G HA3 0.658 4.618 3.960 -0.000 0.000 0.299 133 G C -1.270 173.761 174.900 0.219 0.000 1.372 133 G CA -0.333 44.806 45.100 0.065 0.000 0.781 133 G HN 0.909 nan 8.290 nan 0.000 0.491 134 T N 0.720 115.373 114.554 0.164 0.000 2.812 134 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 134 T C -0.350 174.524 174.700 0.291 0.000 0.990 134 T CA -0.089 62.183 62.100 0.287 0.000 0.960 134 T CB 1.098 70.174 68.868 0.346 0.000 0.948 134 T HN 0.410 nan 8.240 nan 0.000 0.438 135 I N 4.219 124.966 120.570 0.295 0.000 2.530 135 I HA 0.729 4.899 4.170 -0.000 0.000 0.297 135 I C -0.857 175.467 176.117 0.345 0.000 1.011 135 I CA -1.157 60.273 61.300 0.216 0.000 1.107 135 I CB 1.555 39.636 38.000 0.135 0.000 1.285 135 I HN 0.658 nan 8.210 nan 0.000 0.436 136 F N 2.410 122.464 119.950 0.174 0.000 2.654 136 F HA 0.900 5.428 4.527 0.000 0.000 0.308 136 F C -0.549 175.291 175.800 0.067 0.000 1.108 136 F CA -0.913 57.187 58.000 0.167 0.000 0.957 136 F CB 1.525 40.581 39.000 0.093 0.000 1.309 136 F HN 0.425 nan 8.300 nan 0.000 0.446 137 G N 2.389 111.316 108.800 0.212 0.000 2.687 137 G HA2 0.674 4.634 3.960 -0.000 0.000 0.301 137 G HA3 0.674 4.634 3.960 -0.000 0.000 0.301 137 G C -1.866 173.017 174.900 -0.029 0.000 1.416 137 G CA -0.913 44.159 45.100 -0.046 0.000 1.005 137 G HN 0.796 nan 8.290 nan 0.000 0.509 138 I N 1.587 122.029 120.570 -0.213 0.000 2.406 138 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 138 I C -0.945 174.999 176.117 -0.288 0.000 0.999 138 I CA -0.819 60.401 61.300 -0.134 0.000 1.124 138 I CB 1.724 39.656 38.000 -0.113 0.000 1.289 138 I HN 0.384 nan 8.210 nan 0.000 0.441 139 Y N 3.855 124.223 120.300 0.113 0.000 2.598 139 Y HA 0.584 5.134 4.550 -0.000 0.000 0.340 139 Y C 0.045 176.092 175.900 0.245 0.000 1.038 139 Y CA -0.919 57.257 58.100 0.127 0.000 1.100 139 Y CB 1.656 40.163 38.460 0.079 0.000 1.281 139 Y HN 0.437 nan 8.280 nan 0.000 0.488 140 R N 1.873 122.592 120.500 0.364 0.000 2.312 140 R HA 0.289 4.629 4.340 -0.000 0.000 0.311 140 R C -0.585 175.770 176.300 0.093 0.000 1.004 140 R CA -0.816 55.387 56.100 0.172 0.000 0.902 140 R CB 0.754 31.107 30.300 0.089 0.000 1.073 140 R HN 0.651 nan 8.270 nan 0.000 0.457 141 K N 3.752 124.160 120.400 0.012 0.000 2.430 141 K HA -0.048 4.272 4.320 -0.000 0.000 0.280 141 K C 0.264 176.857 176.600 -0.011 0.000 1.063 141 K CA 0.064 56.352 56.287 0.002 0.000 1.071 141 K CB 0.631 33.117 32.500 -0.023 0.000 0.899 141 K HN 0.491 nan 8.250 nan 0.000 0.473 142 K N 1.346 121.745 120.400 -0.002 0.000 2.186 142 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 142 K C 1.047 177.640 176.600 -0.012 0.000 1.052 142 K CA 0.472 56.757 56.287 -0.003 0.000 0.965 142 K CB 0.037 32.538 32.500 0.000 0.000 0.746 142 K HN 0.518 nan 8.250 nan 0.000 0.457 143 S N -0.202 115.489 115.700 -0.016 0.000 2.652 143 S HA 0.135 4.605 4.470 -0.000 0.000 0.270 143 S C 0.919 175.508 174.600 -0.018 0.000 1.243 143 S CA -0.238 57.953 58.200 -0.016 0.000 0.999 143 S CB 1.436 64.625 63.200 -0.018 0.000 0.973 143 S HN 0.144 nan 8.310 nan 0.000 0.544 144 T N 1.731 116.276 114.554 -0.016 0.000 3.040 144 T HA 0.184 4.534 4.350 -0.000 0.000 0.250 144 T C -0.184 174.508 174.700 -0.014 0.000 1.058 144 T CA -0.195 61.895 62.100 -0.016 0.000 0.988 144 T CB -0.465 68.395 68.868 -0.013 0.000 0.993 144 T HN 0.631 nan 8.240 nan 0.000 0.519 145 D N 2.482 122.874 120.400 -0.014 0.000 2.364 145 D HA 0.048 4.688 4.640 -0.000 0.000 0.236 145 D C 0.613 176.905 176.300 -0.013 0.000 1.221 145 D CA 0.134 54.127 54.000 -0.013 0.000 0.891 145 D CB 0.397 41.189 40.800 -0.013 0.000 1.190 145 D HN 0.188 nan 8.370 nan 0.000 0.449 146 E N 1.621 121.814 120.200 -0.012 0.000 2.529 146 E HA 0.020 4.370 4.350 -0.000 0.000 0.259 146 E C -1.943 174.650 176.600 -0.012 0.000 0.966 146 E CA -0.959 55.434 56.400 -0.012 0.000 0.937 146 E CB 0.020 29.712 29.700 -0.012 0.000 0.923 146 E HN 0.213 nan 8.360 nan 0.000 0.468 147 P HA -0.069 nan 4.420 nan 0.000 0.262 147 P C -0.481 176.815 177.300 -0.007 0.000 1.182 147 P CA 0.314 63.410 63.100 -0.007 0.000 0.761 147 P CB 0.663 32.361 31.700 -0.003 0.000 0.795 148 S N 0.884 116.580 115.700 -0.007 0.000 2.688 148 S HA 0.233 4.703 4.470 -0.000 0.000 0.275 148 S C 1.116 175.712 174.600 -0.007 0.000 1.175 148 S CA -0.479 57.715 58.200 -0.009 0.000 0.818 148 S CB 1.113 64.305 63.200 -0.015 0.000 1.157 148 S HN 0.451 nan 8.310 nan 0.000 0.482 149 E N 0.867 121.063 120.200 -0.007 0.000 2.209 149 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 149 E C 1.394 177.977 176.600 -0.028 0.000 0.993 149 E CA 1.118 57.512 56.400 -0.010 0.000 0.819 149 E CB -0.438 29.261 29.700 -0.002 0.000 0.745 149 E HN 0.608 nan 8.360 nan 0.000 0.477 150 K N 0.587 120.970 120.400 -0.028 0.000 2.209 150 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 150 K C 1.395 177.963 176.600 -0.054 0.000 1.048 150 K CA 1.387 57.650 56.287 -0.040 0.000 0.940 150 K CB -0.036 32.445 32.500 -0.031 0.000 0.729 150 K HN 0.276 nan 8.250 nan 0.000 0.451 151 D N 0.339 120.714 120.400 -0.043 0.000 2.348 151 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 151 D C 1.326 177.576 176.300 -0.084 0.000 0.970 151 D CA 0.624 54.595 54.000 -0.049 0.000 0.889 151 D CB 0.284 41.075 40.800 -0.016 0.000 0.912 151 D HN 0.209 nan 8.370 nan 0.000 0.524 152 A N 0.179 122.949 122.820 -0.083 0.000 2.267 152 A HA 0.139 4.459 4.320 -0.000 0.000 0.213 152 A C 1.365 178.827 177.584 -0.202 0.000 1.192 152 A CA -0.179 51.789 52.037 -0.115 0.000 0.851 152 A CB -0.008 18.974 19.000 -0.031 0.000 0.881 152 A HN 0.118 nan 8.150 nan 0.000 0.494 153 L N 1.455 122.577 121.223 -0.169 0.000 2.583 153 L HA 0.170 4.510 4.340 -0.000 0.000 0.239 153 L C -0.265 176.485 176.870 -0.201 0.000 1.347 153 L CA 0.009 54.753 54.840 -0.160 0.000 1.246 153 L CB -0.463 41.536 42.059 -0.100 0.000 1.496 153 L HN 0.444 nan 8.230 nan 0.000 0.413 154 Q N 1.860 121.450 119.800 -0.349 0.000 2.345 154 Q HA 0.461 4.801 4.340 -0.000 0.000 0.268 154 Q C -2.342 173.511 176.000 -0.246 0.000 1.054 154 Q CA -2.090 53.503 55.803 -0.350 0.000 0.835 154 Q CB 2.310 30.700 28.738 -0.579 0.000 1.339 154 Q HN 0.080 nan 8.270 nan 0.000 0.447 155 P HA -0.044 nan 4.420 nan 0.000 0.271 155 P C 0.422 177.815 177.300 0.155 0.000 1.216 155 P CA 0.184 63.299 63.100 0.025 0.000 0.776 155 P CB 0.820 32.541 31.700 0.035 0.000 0.881 156 G N 3.018 111.934 108.800 0.193 0.000 2.499 156 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.221 156 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.221 156 G C 1.586 176.641 174.900 0.258 0.000 1.109 156 G CA 0.395 45.660 45.100 0.275 0.000 0.749 156 G HN 0.426 nan 8.290 nan 0.000 0.568 157 R N 0.670 121.292 120.500 0.204 0.000 2.241 157 R HA 0.009 4.349 4.340 -0.000 0.000 0.224 157 R C 1.478 177.903 176.300 0.208 0.000 1.101 157 R CA 0.917 57.129 56.100 0.187 0.000 0.995 157 R CB -0.306 30.068 30.300 0.123 0.000 0.870 157 R HN 0.256 nan 8.270 nan 0.000 0.463 158 N N -0.454 118.404 118.700 0.263 0.000 2.336 158 N HA 0.067 4.806 4.740 -0.000 0.000 0.189 158 N C -0.377 175.281 175.510 0.247 0.000 1.113 158 N CA 0.052 53.268 53.050 0.276 0.000 0.858 158 N CB 0.127 38.788 38.487 0.289 0.000 0.970 158 N HN 0.170 nan 8.380 nan 0.000 0.471 159 L N 0.490 121.726 121.223 0.022 0.000 2.525 159 L HA -0.034 4.306 4.340 -0.000 0.000 0.278 159 L C 1.421 178.097 176.870 -0.322 0.000 1.218 159 L CA -0.133 54.395 54.840 -0.520 0.000 0.878 159 L CB 0.904 42.398 42.059 -0.943 0.000 1.127 159 L HN -0.071 nan 8.230 nan 0.000 0.492 160 V N 2.710 122.440 119.914 -0.306 0.000 2.825 160 V HA 0.242 4.362 4.120 -0.000 0.000 0.246 160 V C 0.625 176.621 176.094 -0.164 0.000 1.068 160 V CA 1.161 63.394 62.300 -0.111 0.000 1.088 160 V CB 0.293 32.112 31.823 -0.006 0.000 0.733 160 V HN 0.868 nan 8.190 nan 0.000 0.468 161 A N -1.051 121.567 122.820 -0.336 0.000 2.605 161 A HA 0.907 5.227 4.320 -0.000 0.000 0.294 161 A C -1.057 176.323 177.584 -0.339 0.000 1.062 161 A CA 0.158 52.057 52.037 -0.230 0.000 0.682 161 A CB 1.480 20.444 19.000 -0.061 0.000 1.278 161 A HN 0.837 nan 8.150 nan 0.000 0.410 162 A N -0.434 122.247 122.820 -0.232 0.000 2.601 162 A HA 1.063 5.383 4.320 -0.000 0.000 0.291 162 A C -0.039 177.281 177.584 -0.440 0.000 1.075 162 A CA 0.225 52.050 52.037 -0.354 0.000 0.671 162 A CB 0.841 19.597 19.000 -0.407 0.000 1.277 162 A HN 2.844 nan 8.150 nan 0.000 0.417 163 G N -1.274 106.915 108.800 -1.019 0.000 2.336 163 G HA2 0.686 4.646 3.960 -0.000 0.000 0.286 163 G HA3 0.686 4.646 3.960 -0.000 0.000 0.286 163 G C -1.373 172.970 174.900 -0.928 0.000 1.269 163 G CA 0.553 45.150 45.100 -0.839 0.000 0.873 163 G HN 2.350 nan 8.290 nan 0.000 0.494 164 Y N -2.734 117.317 120.300 -0.416 0.000 2.677 164 Y HA 0.836 5.386 4.550 -0.000 0.000 0.334 164 Y C -0.439 175.432 175.900 -0.048 0.000 1.196 164 Y CA -1.208 56.797 58.100 -0.158 0.000 1.059 164 Y CB 1.150 39.509 38.460 -0.169 0.000 1.315 164 Y HN 1.543 nan 8.280 nan 0.000 0.455 165 A N 2.097 124.987 122.820 0.117 0.000 2.330 165 A HA 0.701 5.021 4.320 -0.000 0.000 0.313 165 A C -2.045 175.317 177.584 -0.370 0.000 1.124 165 A CA -0.674 51.264 52.037 -0.166 0.000 0.774 165 A CB 1.280 20.160 19.000 -0.200 0.000 1.198 165 A HN 0.883 nan 8.150 nan 0.000 0.465 166 L N 2.830 123.859 121.223 -0.323 0.000 2.287 166 L HA 0.627 4.967 4.340 -0.000 0.000 0.287 166 L C -1.544 175.103 176.870 -0.373 0.000 1.022 166 L CA -0.288 54.358 54.840 -0.324 0.000 0.814 166 L CB 0.581 42.505 42.059 -0.225 0.000 1.217 166 L HN 0.569 nan 8.230 nan 0.000 0.420 167 Y N 5.455 125.783 120.300 0.046 0.000 2.907 167 Y HA 0.616 5.166 4.550 0.000 0.000 0.332 167 Y C 0.911 176.825 175.900 0.024 0.000 1.211 167 Y CA -0.241 57.884 58.100 0.042 0.000 1.387 167 Y CB 0.352 38.839 38.460 0.045 0.000 1.396 167 Y HN 0.725 nan 8.280 nan 0.000 0.519 168 G N 0.247 109.101 108.800 0.091 0.000 3.134 168 G HA2 0.154 4.114 3.960 -0.000 0.000 0.158 168 G HA3 0.154 4.114 3.960 -0.000 0.000 0.158 168 G C 1.111 176.050 174.900 0.065 0.000 1.334 168 G CA 0.018 45.157 45.100 0.065 0.000 1.001 168 G HN 0.371 nan 8.290 nan 0.000 0.600 169 S N -0.479 115.251 115.700 0.050 0.000 2.402 169 S HA 0.255 4.725 4.470 -0.000 0.000 0.233 169 S C 1.015 175.642 174.600 0.045 0.000 1.030 169 S CA 1.391 59.617 58.200 0.044 0.000 1.003 169 S CB -0.373 62.851 63.200 0.042 0.000 0.813 169 S HN 1.410 nan 8.310 nan 0.000 0.477 170 A N -0.009 122.840 122.820 0.049 0.000 2.532 170 A HA 0.699 5.019 4.320 -0.000 0.000 0.290 170 A C -0.586 177.038 177.584 0.066 0.000 1.143 170 A CA -0.725 51.342 52.037 0.051 0.000 0.728 170 A CB 1.168 20.192 19.000 0.041 0.000 1.317 170 A HN 0.141 nan 8.150 nan 0.000 0.414 171 T N 1.768 116.376 114.554 0.090 0.000 2.749 171 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 171 T C -0.329 174.463 174.700 0.155 0.000 0.970 171 T CA 0.144 62.323 62.100 0.132 0.000 0.980 171 T CB 0.281 69.282 68.868 0.222 0.000 0.924 171 T HN 0.602 nan 8.240 nan 0.000 0.456 172 M N 4.706 124.347 119.600 0.068 0.000 2.464 172 M HA 0.583 5.063 4.480 -0.000 0.000 0.308 172 M C -1.832 174.438 176.300 -0.051 0.000 1.127 172 M CA -1.111 54.226 55.300 0.062 0.000 0.913 172 M CB 1.597 34.161 32.600 -0.060 0.000 1.689 172 M HN 0.343 nan 8.290 nan 0.000 0.445 173 L N 6.003 127.169 121.223 -0.094 0.000 2.298 173 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 173 L C -1.690 175.042 176.870 -0.231 0.000 1.013 173 L CA -0.492 54.167 54.840 -0.302 0.000 0.824 173 L CB 1.502 43.096 42.059 -0.775 0.000 1.221 173 L HN 0.575 nan 8.230 nan 0.000 0.418 174 V N 6.597 126.220 119.914 -0.484 0.000 2.370 174 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 174 V C -0.128 175.765 176.094 -0.335 0.000 1.029 174 V CA -0.603 61.406 62.300 -0.485 0.000 0.870 174 V CB 1.684 32.931 31.823 -0.961 0.000 0.984 174 V HN 0.629 nan 8.190 nan 0.000 0.451 175 L N 5.791 126.967 121.223 -0.078 0.000 2.333 175 L HA 0.923 5.263 4.340 -0.000 0.000 0.280 175 L C -0.026 176.882 176.870 0.062 0.000 1.004 175 L CA -0.274 54.581 54.840 0.025 0.000 0.820 175 L CB 1.371 43.485 42.059 0.093 0.000 1.247 175 L HN 0.679 nan 8.230 nan 0.000 0.416 176 A N 6.426 129.302 122.820 0.093 0.000 2.355 176 A HA 0.940 5.260 4.320 -0.000 0.000 0.317 176 A C -0.751 177.031 177.584 0.330 0.000 1.094 176 A CA -0.576 51.568 52.037 0.177 0.000 0.764 176 A CB 1.162 20.269 19.000 0.178 0.000 1.230 176 A HN 0.810 nan 8.150 nan 0.000 0.448 177 M N 0.214 119.985 119.600 0.285 0.000 3.079 177 M HA 0.256 4.736 4.480 -0.000 0.000 0.277 177 M C 0.270 176.688 176.300 0.197 0.000 1.317 177 M CA -0.613 54.865 55.300 0.297 0.000 0.793 177 M CB 1.370 34.086 32.600 0.194 0.000 1.690 177 M HN 0.798 nan 8.290 nan 0.000 0.451 178 D N 0.617 121.124 120.400 0.179 0.000 2.149 178 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 178 D C 1.719 178.050 176.300 0.053 0.000 1.001 178 D CA 2.149 56.208 54.000 0.098 0.000 0.849 178 D CB 0.154 41.011 40.800 0.094 0.000 0.939 178 D HN 0.673 nan 8.370 nan 0.000 0.449 179 C N -1.325 118.019 119.300 0.074 0.000 2.539 179 C HA 0.633 5.093 4.460 -0.000 0.000 0.271 179 C C 1.270 176.299 174.990 0.065 0.000 1.412 179 C CA 0.027 59.086 59.018 0.067 0.000 1.729 179 C CB -1.273 26.519 27.740 0.086 0.000 1.739 179 C HN 0.431 nan 8.230 nan 0.000 0.570 180 G N -0.392 108.437 108.800 0.048 0.000 2.343 180 G HA2 0.250 4.210 3.960 -0.000 0.000 0.562 180 G HA3 0.250 4.210 3.960 -0.000 0.000 0.562 180 G C -1.180 173.739 174.900 0.033 0.000 1.269 180 G CA -0.246 44.865 45.100 0.018 0.000 1.011 180 G HN 0.756 nan 8.290 nan 0.000 0.498 181 V N 0.717 120.627 119.914 -0.007 0.000 2.483 181 V HA 0.694 4.814 4.120 -0.000 0.000 0.295 181 V C 0.088 176.135 176.094 -0.078 0.000 1.035 181 V CA -0.756 61.529 62.300 -0.026 0.000 0.896 181 V CB 1.601 33.395 31.823 -0.047 0.000 0.986 181 V HN 0.756 nan 8.190 nan 0.000 0.447 182 N N 1.915 120.547 118.700 -0.114 0.000 2.249 182 N HA 0.645 5.385 4.740 -0.000 0.000 0.296 182 N C -1.377 173.914 175.510 -0.364 0.000 1.051 182 N CA -0.494 52.365 53.050 -0.319 0.000 0.815 182 N CB 1.928 40.102 38.487 -0.521 0.000 1.487 182 N HN 0.639 nan 8.380 nan 0.000 0.475 183 C N 1.785 120.768 119.300 -0.529 0.000 2.351 183 C HA 0.598 5.058 4.460 -0.000 0.000 0.326 183 C C -0.929 173.689 174.990 -0.619 0.000 1.272 183 C CA -0.856 57.938 59.018 -0.375 0.000 1.650 183 C CB -1.015 26.618 27.740 -0.179 0.000 2.257 183 C HN 0.582 nan 8.230 nan 0.000 0.505 184 F N 2.551 122.409 119.950 -0.154 0.000 2.507 184 F HA 0.614 5.141 4.527 0.000 0.000 0.325 184 F C 0.129 175.993 175.800 0.105 0.000 1.116 184 F CA -0.929 57.041 58.000 -0.050 0.000 0.930 184 F CB 1.329 40.265 39.000 -0.107 0.000 1.146 184 F HN 0.366 nan 8.300 nan 0.000 0.447 185 M N 4.043 123.810 119.600 0.279 0.000 2.238 185 M HA 0.473 4.953 4.480 -0.000 0.000 0.350 185 M C -1.299 175.147 176.300 0.243 0.000 1.138 185 M CA -0.975 54.460 55.300 0.224 0.000 1.040 185 M CB 1.107 33.763 32.600 0.093 0.000 1.639 185 M HN 0.522 nan 8.290 nan 0.000 0.451 186 L N 5.365 126.675 121.223 0.144 0.000 2.369 186 L HA 0.323 4.663 4.340 -0.000 0.000 0.279 186 L C -0.716 176.071 176.870 -0.139 0.000 1.108 186 L CA 0.468 55.156 54.840 -0.253 0.000 0.852 186 L CB 0.144 41.945 42.059 -0.431 0.000 1.169 186 L HN 0.627 nan 8.230 nan 0.000 0.452 187 D N 7.268 127.583 120.400 -0.142 0.000 2.411 187 D HA 0.261 4.901 4.640 -0.000 0.000 0.225 187 D C -1.887 174.351 176.300 -0.102 0.000 1.156 187 D CA -2.017 51.935 54.000 -0.079 0.000 0.874 187 D CB 1.738 42.510 40.800 -0.046 0.000 1.034 187 D HN 0.395 nan 8.370 nan 0.000 0.502 188 P HA -0.088 nan 4.420 nan 0.000 0.221 188 P C 0.950 178.216 177.300 -0.056 0.000 1.145 188 P CA 0.838 63.895 63.100 -0.073 0.000 0.795 188 P CB 0.310 31.983 31.700 -0.046 0.000 0.775 189 A N -0.015 122.779 122.820 -0.044 0.000 1.930 189 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 189 A C 1.864 179.427 177.584 -0.036 0.000 1.175 189 A CA 1.615 53.633 52.037 -0.032 0.000 0.627 189 A CB -1.169 17.817 19.000 -0.023 0.000 0.815 189 A HN 0.386 nan 8.150 nan 0.000 0.443 190 I N -5.736 114.806 120.570 -0.046 0.000 4.102 190 I HA 0.505 4.675 4.170 -0.000 0.000 0.325 190 I C 0.911 176.990 176.117 -0.064 0.000 1.471 190 I CA 0.176 61.450 61.300 -0.043 0.000 1.133 190 I CB -0.023 37.960 38.000 -0.029 0.000 1.184 190 I HN 0.264 nan 8.210 nan 0.000 0.451 191 G N 2.244 110.986 108.800 -0.097 0.000 2.371 191 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 -0.325 174.478 174.900 -0.163 0.000 1.014 191 G CA 0.874 45.888 45.100 -0.143 0.000 1.097 191 G HN 0.678 nan 8.290 nan 0.000 0.512 192 E N -1.017 119.078 120.200 -0.176 0.000 2.272 192 E HA 0.684 5.034 4.350 -0.000 0.000 0.269 192 E C -0.645 175.879 176.600 -0.128 0.000 0.877 192 E CA -1.056 55.278 56.400 -0.109 0.000 0.755 192 E CB 0.670 30.357 29.700 -0.021 0.000 1.192 192 E HN 0.056 nan 8.360 nan 0.000 0.422 193 F N 4.325 124.292 119.950 0.027 0.000 2.421 193 F HA 0.323 4.850 4.527 -0.000 0.000 0.358 193 F C -0.001 175.893 175.800 0.156 0.000 1.115 193 F CA -0.506 57.536 58.000 0.070 0.000 1.160 193 F CB 0.508 39.505 39.000 -0.005 0.000 1.123 193 F HN 0.315 nan 8.300 nan 0.000 0.508 194 I N 5.350 126.119 120.570 0.332 0.000 2.336 194 I HA 0.143 4.313 4.170 -0.000 0.000 0.292 194 I C -0.190 176.031 176.117 0.174 0.000 0.991 194 I CA -1.028 60.408 61.300 0.226 0.000 1.227 194 I CB 1.256 39.318 38.000 0.104 0.000 1.366 194 I HN 0.294 nan 8.210 nan 0.000 0.466 195 L N 8.556 129.826 121.223 0.079 0.000 2.500 195 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 195 L C 0.796 177.521 176.870 -0.241 0.000 1.149 195 L CA 0.622 55.250 54.840 -0.354 0.000 0.897 195 L CB 0.650 42.512 42.059 -0.329 0.000 1.178 195 L HN 0.528 nan 8.230 nan 0.000 0.473 196 V N -0.206 119.533 119.914 -0.291 0.000 3.502 196 V HA 0.517 4.637 4.120 -0.000 0.000 0.288 196 V C -0.162 175.822 176.094 -0.183 0.000 1.461 196 V CA -0.006 62.193 62.300 -0.169 0.000 1.029 196 V CB 0.395 32.161 31.823 -0.094 0.000 0.843 196 V HN 0.721 nan 8.190 nan 0.000 0.438 197 D N 1.579 121.815 120.400 -0.274 0.000 2.478 197 D HA 0.375 5.015 4.640 -0.000 0.000 0.240 197 D C -0.987 175.145 176.300 -0.280 0.000 1.364 197 D CA -0.187 53.678 54.000 -0.224 0.000 0.987 197 D CB 2.132 42.823 40.800 -0.181 0.000 1.328 197 D HN 0.396 nan 8.370 nan 0.000 0.584 198 K N 0.850 121.127 120.400 -0.205 0.000 2.143 198 K HA 0.195 4.515 4.320 -0.000 0.000 0.272 198 K C 0.006 176.538 176.600 -0.113 0.000 1.001 198 K CA -0.690 55.490 56.287 -0.177 0.000 0.915 198 K CB 1.140 33.573 32.500 -0.110 0.000 1.047 198 K HN 0.194 nan 8.250 nan 0.000 0.458 199 D N 1.509 121.856 120.400 -0.087 0.000 2.802 199 D HA -0.155 4.485 4.640 -0.000 0.000 0.229 199 D C -0.741 175.522 176.300 -0.061 0.000 1.203 199 D CA 0.343 54.314 54.000 -0.048 0.000 0.712 199 D CB -0.632 40.156 40.800 -0.020 0.000 0.973 199 D HN 0.185 nan 8.370 nan 0.000 0.407 200 V N 2.440 122.306 119.914 -0.080 0.000 2.740 200 V HA 0.118 4.238 4.120 -0.000 0.000 0.303 200 V C 0.953 177.012 176.094 -0.058 0.000 1.054 200 V CA 0.395 62.648 62.300 -0.078 0.000 1.106 200 V CB 1.330 33.097 31.823 -0.093 0.000 0.957 200 V HN 0.142 nan 8.190 nan 0.000 0.486 201 K N 4.420 124.789 120.400 -0.052 0.000 2.443 201 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 201 K C -0.562 176.016 176.600 -0.036 0.000 0.933 201 K CA -0.672 55.592 56.287 -0.038 0.000 0.792 201 K CB 2.817 35.300 32.500 -0.029 0.000 1.185 201 K HN 0.627 nan 8.250 nan 0.000 0.425 202 I N 1.602 122.156 120.570 -0.027 0.000 2.638 202 I HA 0.056 4.226 4.170 -0.000 0.000 0.286 202 I C 0.464 176.580 176.117 -0.002 0.000 1.088 202 I CA -0.211 61.078 61.300 -0.018 0.000 1.397 202 I CB 0.640 38.636 38.000 -0.006 0.000 1.414 202 I HN 0.407 nan 8.210 nan 0.000 0.566 203 K N 5.232 125.636 120.400 0.008 0.000 2.469 203 K HA -0.079 4.241 4.320 -0.000 0.000 0.274 203 K C 0.953 177.571 176.600 0.030 0.000 0.983 203 K CA 0.294 56.592 56.287 0.019 0.000 0.974 203 K CB 0.675 33.193 32.500 0.029 0.000 0.913 203 K HN 0.544 nan 8.250 nan 0.000 0.493 204 K N 2.254 122.672 120.400 0.030 0.000 2.097 204 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 204 K C 0.016 176.653 176.600 0.061 0.000 1.049 204 K CA 1.542 57.852 56.287 0.039 0.000 0.933 204 K CB 0.193 32.713 32.500 0.033 0.000 0.717 204 K HN 0.370 nan 8.250 nan 0.000 0.442 205 K N -0.768 119.669 120.400 0.062 0.000 2.525 205 K HA 0.316 4.636 4.320 -0.000 0.000 0.254 205 K C -0.963 175.671 176.600 0.057 0.000 0.934 205 K CA -0.695 55.646 56.287 0.090 0.000 0.802 205 K CB 1.996 34.555 32.500 0.099 0.000 1.295 205 K HN 0.151 nan 8.250 nan 0.000 0.433 206 G N 1.473 110.319 108.800 0.076 0.000 2.753 206 G HA2 0.386 4.346 3.960 -0.000 0.000 0.285 206 G HA3 0.386 4.346 3.960 -0.000 0.000 0.285 206 G C -0.492 174.230 174.900 -0.296 0.000 1.344 206 G CA -0.512 44.577 45.100 -0.018 0.000 1.050 206 G HN 0.584 nan 8.290 nan 0.000 0.532 207 K N -0.793 119.367 120.400 -0.399 0.000 2.564 207 K HA 0.343 4.663 4.320 -0.000 0.000 0.201 207 K C -0.477 175.849 176.600 -0.456 0.000 1.086 207 K CA 0.074 55.876 56.287 -0.810 0.000 1.062 207 K CB 0.775 33.015 32.500 -0.433 0.000 0.849 207 K HN 0.272 nan 8.250 nan 0.000 0.529 208 I N 1.449 121.974 120.570 -0.075 0.000 2.582 208 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 208 I C -0.980 175.359 176.117 0.371 0.000 1.066 208 I CA -1.424 59.953 61.300 0.128 0.000 1.053 208 I CB 1.560 39.581 38.000 0.035 0.000 1.241 208 I HN -0.010 nan 8.210 nan 0.000 0.421 209 Y N 3.408 123.877 120.300 0.282 0.000 2.468 209 Y HA 0.793 5.342 4.550 -0.000 0.000 0.342 209 Y C -0.562 175.441 175.900 0.171 0.000 1.021 209 Y CA -1.229 57.008 58.100 0.228 0.000 1.079 209 Y CB 1.814 40.368 38.460 0.157 0.000 1.226 209 Y HN 0.424 nan 8.280 nan 0.000 0.460 210 S N 5.844 121.703 115.700 0.265 0.000 2.672 210 S HA 0.840 5.310 4.470 -0.000 0.000 0.291 210 S C -1.412 173.220 174.600 0.053 0.000 1.145 210 S CA -0.563 57.770 58.200 0.222 0.000 1.013 210 S CB 0.174 63.628 63.200 0.423 0.000 1.017 210 S HN 1.230 nan 8.310 nan 0.000 0.487 211 L N 2.276 123.405 121.223 -0.158 0.000 2.921 211 L HA 0.558 4.898 4.340 -0.000 0.000 0.261 211 L C -1.150 175.130 176.870 -0.982 0.000 0.984 211 L CA -1.100 53.332 54.840 -0.681 0.000 0.951 211 L CB 1.558 43.375 42.059 -0.404 0.000 1.495 211 L HN 0.612 nan 8.230 nan 0.000 0.414 212 N N 1.001 118.947 118.700 -1.256 0.000 2.402 212 N HA 0.107 4.847 4.740 -0.000 0.000 0.259 212 N C 0.307 175.696 175.510 -0.200 0.000 1.167 212 N CA -0.299 52.312 53.050 -0.732 0.000 0.949 212 N CB 0.620 38.792 38.487 -0.525 0.000 1.212 212 N HN 0.750 nan 8.380 nan 0.000 0.493 213 E N 2.186 122.338 120.200 -0.079 0.000 2.516 213 E HA -0.070 4.280 4.350 -0.000 0.000 0.199 213 E C 1.638 178.130 176.600 -0.179 0.000 1.069 213 E CA 0.016 56.434 56.400 0.029 0.000 0.876 213 E CB 0.194 29.962 29.700 0.113 0.000 0.843 213 E HN 0.788 nan 8.360 nan 0.000 0.530 214 G N 0.040 108.695 108.800 -0.242 0.000 2.559 214 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 214 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 214 G C 0.951 175.647 174.900 -0.339 0.000 1.126 214 G CA 0.179 45.108 45.100 -0.284 0.000 0.778 214 G HN 0.338 nan 8.290 nan 0.000 0.543 215 Y N 0.379 120.459 120.300 -0.366 0.000 2.466 215 Y HA 0.313 4.863 4.550 -0.000 0.000 0.272 215 Y C 2.716 177.996 175.900 -1.033 0.000 1.169 215 Y CA -0.312 57.508 58.100 -0.465 0.000 1.285 215 Y CB 0.351 38.671 38.460 -0.233 0.000 1.078 215 Y HN 0.242 nan 8.280 nan 0.000 0.523 216 A N 1.206 123.344 122.820 -1.137 0.000 1.909 216 A HA -0.373 3.947 4.320 -0.000 0.000 0.221 216 A C 2.183 179.436 177.584 -0.552 0.000 1.223 216 A CA 2.399 53.698 52.037 -1.229 0.000 0.658 216 A CB -0.630 18.094 19.000 -0.461 0.000 0.831 216 A HN 0.475 nan 8.150 nan 0.000 0.462 217 K N -1.044 119.182 120.400 -0.291 0.000 2.160 217 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 217 K C 0.376 176.933 176.600 -0.072 0.000 1.047 217 K CA 1.763 57.976 56.287 -0.124 0.000 0.930 217 K CB -0.129 32.326 32.500 -0.075 0.000 0.720 217 K HN 0.507 nan 8.250 nan 0.000 0.450 218 D N -0.339 120.010 120.400 -0.087 0.000 2.363 218 D HA 0.016 4.656 4.640 -0.000 0.000 0.214 218 D C -0.221 176.145 176.300 0.110 0.000 1.093 218 D CA -0.069 53.935 54.000 0.005 0.000 0.837 218 D CB 0.136 40.940 40.800 0.006 0.000 0.948 218 D HN -0.015 nan 8.370 nan 0.000 0.507 219 F N 2.213 122.170 119.950 0.011 0.000 2.595 219 F HA -0.013 4.513 4.527 -0.000 0.000 0.359 219 F C 1.430 177.222 175.800 -0.013 0.000 1.147 219 F CA -0.807 57.190 58.000 -0.004 0.000 1.341 219 F CB 0.220 39.220 39.000 0.001 0.000 1.104 219 F HN -0.126 nan 8.300 nan 0.000 0.603 220 D N 4.235 124.737 120.400 0.171 0.000 2.372 220 D HA 0.060 4.700 4.640 -0.000 0.000 0.243 220 D C -1.815 174.472 176.300 -0.023 0.000 1.121 220 D CA -1.365 52.669 54.000 0.055 0.000 0.898 220 D CB 1.782 42.613 40.800 0.052 0.000 1.202 220 D HN 0.139 nan 8.370 nan 0.000 0.428 221 P HA -0.173 nan 4.420 nan 0.000 0.216 221 P C 0.901 177.859 177.300 -0.570 0.000 1.154 221 P CA 1.863 64.817 63.100 -0.243 0.000 0.865 221 P CB 0.115 31.720 31.700 -0.159 0.000 0.789 222 A N -0.900 121.490 122.820 -0.715 0.000 1.902 222 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 222 A C 2.331 179.817 177.584 -0.163 0.000 1.181 222 A CA 1.763 53.449 52.037 -0.585 0.000 0.623 222 A CB -1.639 17.142 19.000 -0.364 0.000 0.818 222 A HN 0.041 nan 8.150 nan 0.000 0.443 223 V N -0.348 119.532 119.914 -0.056 0.000 2.358 223 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 223 V C 2.746 178.760 176.094 -0.134 0.000 1.047 223 V CA 2.440 64.704 62.300 -0.060 0.000 1.035 223 V CB -1.231 30.359 31.823 -0.387 0.000 0.658 223 V HN 0.602 nan 8.190 nan 0.000 0.452 224 T N -0.468 114.039 114.554 -0.078 0.000 2.684 224 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 224 T C 1.884 176.589 174.700 0.010 0.000 1.036 224 T CA 2.010 64.140 62.100 0.050 0.000 1.148 224 T CB -0.212 68.723 68.868 0.112 0.000 0.863 224 T HN 0.635 nan 8.240 nan 0.000 0.436 225 E N -0.390 119.801 120.200 -0.017 0.000 2.077 225 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 225 E C 2.011 178.614 176.600 0.006 0.000 0.989 225 E CA 0.887 57.292 56.400 0.009 0.000 0.800 225 E CB -0.230 29.507 29.700 0.062 0.000 0.746 225 E HN 0.609 nan 8.360 nan 0.000 0.452 226 Y N 0.990 121.241 120.300 -0.082 0.000 2.145 226 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 226 Y C 1.922 177.728 175.900 -0.156 0.000 1.145 226 Y CA 1.607 59.662 58.100 -0.075 0.000 1.148 226 Y CB -0.142 38.352 38.460 0.055 0.000 0.981 226 Y HN 0.108 nan 8.280 nan 0.000 0.507 227 I N 0.438 120.878 120.570 -0.216 0.000 2.361 227 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 227 I C 2.293 178.206 176.117 -0.339 0.000 1.133 227 I CA 1.473 62.518 61.300 -0.425 0.000 1.413 227 I CB -1.553 36.297 38.000 -0.248 0.000 1.073 227 I HN 0.342 nan 8.210 nan 0.000 0.424 228 Q N 1.205 120.917 119.800 -0.146 0.000 2.170 228 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 228 Q C 2.283 178.271 176.000 -0.019 0.000 0.976 228 Q CA 1.485 57.283 55.803 -0.008 0.000 0.858 228 Q CB -0.067 28.663 28.738 -0.013 0.000 0.907 228 Q HN 0.381 nan 8.270 nan 0.000 0.433 229 R N -0.565 119.824 120.500 -0.186 0.000 2.193 229 R HA -0.000 4.340 4.340 -0.000 0.000 0.213 229 R C 1.711 177.822 176.300 -0.314 0.000 1.055 229 R CA 0.758 56.739 56.100 -0.198 0.000 0.995 229 R CB 0.110 30.276 30.300 -0.224 0.000 0.893 229 R HN 0.063 nan 8.270 nan 0.000 0.459 230 K N 0.905 120.991 120.400 -0.523 0.000 2.167 230 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 230 K C 1.661 178.107 176.600 -0.257 0.000 1.052 230 K CA 1.131 57.066 56.287 -0.588 0.000 0.956 230 K CB 0.145 32.101 32.500 -0.907 0.000 0.735 230 K HN 0.177 nan 8.250 nan 0.000 0.451 231 K N -0.523 119.748 120.400 -0.214 0.000 2.211 231 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 231 K C 0.102 176.419 176.600 -0.472 0.000 1.052 231 K CA 0.552 56.681 56.287 -0.263 0.000 0.973 231 K CB 0.258 32.629 32.500 -0.216 0.000 0.766 231 K HN -0.034 nan 8.250 nan 0.000 0.466 232 F N 1.472 121.376 119.950 -0.076 0.000 2.531 232 F HA 0.302 4.829 4.527 -0.000 0.000 0.333 232 F C -2.572 173.192 175.800 -0.059 0.000 1.292 232 F CA -2.881 55.090 58.000 -0.048 0.000 1.184 232 F CB 0.747 39.722 39.000 -0.041 0.000 1.426 232 F HN -0.293 nan 8.300 nan 0.000 0.559 233 P HA -0.029 nan 4.420 nan 0.000 0.260 233 P C -1.616 175.714 177.300 0.050 0.000 1.185 233 P CA -0.752 62.364 63.100 0.026 0.000 0.763 233 P CB 0.407 32.127 31.700 0.032 0.000 0.776 234 P HA -0.163 nan 4.420 nan 0.000 0.228 234 P C 0.400 177.717 177.300 0.029 0.000 1.151 234 P CA 1.303 64.422 63.100 0.032 0.000 0.770 234 P CB 0.063 31.772 31.700 0.014 0.000 0.786 235 D N -1.438 118.980 120.400 0.030 0.000 2.342 235 D HA -0.017 4.623 4.640 -0.000 0.000 0.221 235 D C 0.255 176.574 176.300 0.032 0.000 1.101 235 D CA -0.714 53.304 54.000 0.029 0.000 0.837 235 D CB -1.568 39.250 40.800 0.031 0.000 0.938 235 D HN 0.088 nan 8.370 nan 0.000 0.508 236 N N -0.201 118.522 118.700 0.037 0.000 2.681 236 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 236 N C -0.338 175.191 175.510 0.032 0.000 1.133 236 N CA 0.586 53.657 53.050 0.036 0.000 0.732 236 N CB -0.871 37.635 38.487 0.031 0.000 1.107 236 N HN 0.511 nan 8.380 nan 0.000 0.559 237 S N -0.368 115.356 115.700 0.039 0.000 2.641 237 S HA 0.628 5.098 4.470 -0.000 0.000 0.261 237 S C 0.635 175.261 174.600 0.042 0.000 1.257 237 S CA -0.383 57.842 58.200 0.042 0.000 0.983 237 S CB 1.503 64.740 63.200 0.062 0.000 0.990 237 S HN 0.356 nan 8.310 nan 0.000 0.572 238 A N 2.151 124.994 122.820 0.038 0.000 2.488 238 A HA 0.511 4.831 4.320 -0.000 0.000 0.249 238 A C -1.840 175.788 177.584 0.074 0.000 1.083 238 A CA -1.367 50.687 52.037 0.029 0.000 0.768 238 A CB -0.851 18.151 19.000 0.003 0.000 1.017 238 A HN 0.749 nan 8.150 nan 0.000 0.496 239 P HA 0.083 nan 4.420 nan 0.000 0.272 239 P C -0.809 176.620 177.300 0.214 0.000 1.223 239 P CA 0.109 63.269 63.100 0.101 0.000 0.784 239 P CB 0.284 31.966 31.700 -0.031 0.000 0.923 240 Y N 0.362 120.691 120.300 0.047 0.000 2.379 240 Y HA 0.333 4.883 4.550 -0.000 0.000 0.337 240 Y C 1.744 177.714 175.900 0.117 0.000 1.238 240 Y CA 0.472 58.642 58.100 0.117 0.000 1.405 240 Y CB -0.099 38.511 38.460 0.252 0.000 1.310 240 Y HN 0.422 nan 8.280 nan 0.000 0.569 241 G N 0.457 109.325 108.800 0.113 0.000 2.476 241 G HA2 0.549 4.509 3.960 -0.000 0.000 0.286 241 G HA3 0.549 4.509 3.960 -0.000 0.000 0.286 241 G C -1.112 173.659 174.900 -0.214 0.000 1.177 241 G CA -0.371 44.715 45.100 -0.024 0.000 0.870 241 G HN 0.808 nan 8.290 nan 0.000 0.528 242 A N 1.499 124.114 122.820 -0.342 0.000 2.324 242 A HA 0.900 5.220 4.320 -0.000 0.000 0.330 242 A C -0.091 177.326 177.584 -0.278 0.000 1.165 242 A CA -0.744 50.895 52.037 -0.664 0.000 0.813 242 A CB 1.200 19.839 19.000 -0.602 0.000 1.197 242 A HN 0.547 nan 8.150 nan 0.000 0.484 243 R N 0.723 121.105 120.500 -0.198 0.000 2.535 243 R HA 0.368 4.708 4.340 -0.000 0.000 0.274 243 R C -2.373 174.018 176.300 0.152 0.000 1.090 243 R CA -0.440 55.655 56.100 -0.009 0.000 0.930 243 R CB 1.562 31.870 30.300 0.014 0.000 1.223 243 R HN 0.771 nan 8.270 nan 0.000 0.441 244 Y N 2.224 122.531 120.300 0.012 0.000 2.294 244 Y HA 0.180 4.730 4.550 -0.000 0.000 0.329 244 Y C 0.228 176.169 175.900 0.069 0.000 1.135 244 Y CA -0.510 57.632 58.100 0.069 0.000 1.213 244 Y CB 1.031 39.525 38.460 0.056 0.000 1.141 244 Y HN 0.337 nan 8.280 nan 0.000 0.446 245 V N 3.648 123.386 119.914 -0.293 0.000 2.488 245 V HA 0.060 4.180 4.120 -0.000 0.000 0.246 245 V C 1.733 177.592 176.094 -0.391 0.000 1.046 245 V CA 2.229 64.379 62.300 -0.249 0.000 1.053 245 V CB -0.546 31.196 31.823 -0.135 0.000 0.679 245 V HN 1.214 nan 8.190 nan 0.000 0.458 246 G N -0.273 108.074 108.800 -0.755 0.000 2.195 246 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.224 246 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.224 246 G C 0.473 175.284 174.900 -0.149 0.000 0.990 246 G CA 0.294 45.093 45.100 -0.502 0.000 0.639 246 G HN 0.619 nan 8.290 nan 0.000 0.514 247 S N 0.243 115.857 115.700 -0.143 0.000 2.474 247 S HA 0.604 5.074 4.470 -0.000 0.000 0.321 247 S C 1.409 175.953 174.600 -0.093 0.000 1.080 247 S CA 0.467 58.632 58.200 -0.059 0.000 1.106 247 S CB 0.869 64.040 63.200 -0.049 0.000 0.984 247 S HN 0.505 nan 8.310 nan 0.000 0.464 248 M N 5.637 125.203 119.600 -0.056 0.000 2.106 248 M HA -0.113 4.367 4.480 -0.000 0.000 0.259 248 M C 1.187 177.285 176.300 -0.337 0.000 1.068 248 M CA 2.271 57.456 55.300 -0.192 0.000 1.100 248 M CB -0.370 32.173 32.600 -0.096 0.000 1.351 248 M HN 0.620 nan 8.290 nan 0.000 0.404 249 V N 0.929 120.682 119.914 -0.268 0.000 2.332 249 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 249 V C 2.725 178.612 176.094 -0.346 0.000 1.055 249 V CA 2.028 64.087 62.300 -0.402 0.000 1.038 249 V CB -1.694 29.964 31.823 -0.275 0.000 0.651 249 V HN 0.694 nan 8.190 nan 0.000 0.450 250 A N -0.180 122.521 122.820 -0.199 0.000 1.855 250 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 250 A C 2.068 179.586 177.584 -0.109 0.000 1.191 250 A CA 1.865 53.836 52.037 -0.109 0.000 0.613 250 A CB -0.651 18.309 19.000 -0.067 0.000 0.829 250 A HN 0.538 nan 8.150 nan 0.000 0.442 251 D N -0.206 120.089 120.400 -0.174 0.000 2.117 251 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 251 D C 2.082 178.231 176.300 -0.252 0.000 0.987 251 D CA 1.558 55.468 54.000 -0.150 0.000 0.829 251 D CB -0.312 40.425 40.800 -0.105 0.000 0.961 251 D HN 0.220 nan 8.370 nan 0.000 0.460 252 V N 0.593 120.233 119.914 -0.458 0.000 2.427 252 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 252 V C 2.308 178.284 176.094 -0.197 0.000 1.051 252 V CA 1.541 63.604 62.300 -0.395 0.000 1.048 252 V CB -0.517 31.010 31.823 -0.493 0.000 0.666 252 V HN 0.202 nan 8.190 nan 0.000 0.456 253 H N 0.513 119.408 119.070 -0.292 0.000 2.353 253 H HA -0.131 4.425 4.556 0.000 0.000 0.300 253 H C 2.471 177.761 175.328 -0.063 0.000 1.090 253 H CA 2.107 58.089 56.048 -0.110 0.000 1.327 253 H CB -0.101 29.626 29.762 -0.059 0.000 1.383 253 H HN 0.173 nan 8.280 nan 0.000 0.508 254 R N -0.348 120.121 120.500 -0.050 0.000 2.091 254 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 254 R C 1.800 178.087 176.300 -0.022 0.000 1.136 254 R CA 1.916 57.998 56.100 -0.030 0.000 0.959 254 R CB -0.451 29.911 30.300 0.103 0.000 0.856 254 R HN 0.385 nan 8.270 nan 0.000 0.437 255 T N 1.975 116.529 114.554 -0.001 0.000 2.720 255 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 255 T C 1.712 176.403 174.700 -0.014 0.000 1.037 255 T CA 1.411 63.535 62.100 0.041 0.000 1.144 255 T CB -0.249 68.657 68.868 0.064 0.000 0.864 255 T HN 0.188 nan 8.240 nan 0.000 0.444 256 L N 1.151 122.320 121.223 -0.089 0.000 2.027 256 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 256 L C 2.407 179.168 176.870 -0.181 0.000 1.074 256 L CA 1.558 56.331 54.840 -0.111 0.000 0.745 256 L CB -0.672 41.327 42.059 -0.101 0.000 0.898 256 L HN 0.073 nan 8.230 nan 0.000 0.433 257 V N -1.220 118.492 119.914 -0.337 0.000 2.323 257 V HA -0.248 3.872 4.120 -0.000 0.000 0.244 257 V C 2.014 177.908 176.094 -0.333 0.000 1.041 257 V CA 1.679 63.725 62.300 -0.423 0.000 1.025 257 V CB -0.747 30.668 31.823 -0.680 0.000 0.656 257 V HN 0.440 nan 8.190 nan 0.000 0.451 258 Y N 0.320 120.571 120.300 -0.082 0.000 2.462 258 Y HA 0.519 5.069 4.550 0.000 0.000 0.261 258 Y C 1.432 177.311 175.900 -0.036 0.000 1.146 258 Y CA 0.046 58.114 58.100 -0.052 0.000 1.283 258 Y CB -0.254 38.180 38.460 -0.043 0.000 1.090 258 Y HN 0.346 nan 8.280 nan 0.000 0.526 259 G N -0.348 108.512 108.800 0.101 0.000 2.829 259 G HA2 0.309 4.269 3.960 -0.000 0.000 0.628 259 G HA3 0.309 4.269 3.960 -0.000 0.000 0.628 259 G C 0.195 175.164 174.900 0.115 0.000 1.412 259 G CA -0.327 44.823 45.100 0.083 0.000 0.864 259 G HN 1.130 nan 8.290 nan 0.000 0.544 260 G N -1.207 107.674 108.800 0.134 0.000 2.297 260 G HA2 0.457 4.417 3.960 -0.000 0.000 0.209 260 G HA3 0.457 4.417 3.960 -0.000 0.000 0.209 260 G C -0.666 174.375 174.900 0.235 0.000 1.267 260 G CA 0.139 45.362 45.100 0.205 0.000 1.127 260 G HN 2.231 nan 8.290 nan 0.000 0.498 261 I N -0.474 120.267 120.570 0.284 0.000 2.722 261 I HA 0.738 4.908 4.170 -0.000 0.000 0.295 261 I C -1.632 174.648 176.117 0.272 0.000 1.161 261 I CA -1.170 60.278 61.300 0.246 0.000 1.032 261 I CB 1.882 40.028 38.000 0.242 0.000 1.244 261 I HN 0.789 nan 8.210 nan 0.000 0.421 262 F N 8.037 128.023 119.950 0.060 0.000 2.507 262 F HA 0.786 5.313 4.527 -0.000 0.000 0.325 262 F C -1.946 173.839 175.800 -0.024 0.000 1.116 262 F CA -0.579 57.458 58.000 0.060 0.000 0.930 262 F CB 1.397 40.441 39.000 0.073 0.000 1.146 262 F HN 0.185 nan 8.300 nan 0.000 0.447 263 L N 6.528 127.186 121.223 -0.942 0.000 2.401 263 L HA 0.460 4.800 4.340 -0.000 0.000 0.266 263 L C -1.604 174.740 176.870 -0.878 0.000 0.991 263 L CA -0.798 53.562 54.840 -0.800 0.000 0.818 263 L CB 1.941 43.638 42.059 -0.603 0.000 1.321 263 L HN 0.588 nan 8.230 nan 0.000 0.413 264 Y N 3.399 123.373 120.300 -0.544 0.000 2.542 264 Y HA 0.366 4.917 4.550 0.000 0.000 0.316 264 Y C -2.666 173.116 175.900 -0.197 0.000 1.107 264 Y CA -2.043 55.892 58.100 -0.275 0.000 1.233 264 Y CB 0.919 39.326 38.460 -0.088 0.000 1.111 264 Y HN 0.391 nan 8.280 nan 0.000 0.613 265 P HA 0.450 nan 4.420 nan 0.000 0.279 265 P C -0.473 176.838 177.300 0.018 0.000 1.282 265 P CA -0.239 62.816 63.100 -0.074 0.000 0.788 265 P CB 1.605 33.200 31.700 -0.175 0.000 1.139 266 A N 0.963 123.796 122.820 0.021 0.000 2.264 266 A HA 0.641 4.961 4.320 -0.000 0.000 0.304 266 A C 0.102 177.713 177.584 0.045 0.000 1.100 266 A CA -0.308 51.750 52.037 0.035 0.000 0.839 266 A CB -0.174 18.853 19.000 0.044 0.000 1.121 266 A HN 0.828 nan 8.150 nan 0.000 0.496 267 N N -1.562 117.158 118.700 0.033 0.000 2.934 267 N HA 0.317 5.057 4.740 -0.000 0.000 0.253 267 N C 0.400 175.926 175.510 0.028 0.000 1.466 267 N CA -0.587 52.487 53.050 0.040 0.000 0.858 267 N CB 0.661 39.170 38.487 0.036 0.000 1.459 267 N HN 0.314 nan 8.380 nan 0.000 0.532 268 K N 0.722 121.140 120.400 0.029 0.000 2.127 268 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 268 K C 0.615 177.223 176.600 0.014 0.000 1.047 268 K CA 1.678 57.978 56.287 0.022 0.000 0.927 268 K CB -0.554 31.959 32.500 0.022 0.000 0.716 268 K HN 0.693 nan 8.250 nan 0.000 0.450 269 K N 0.458 120.861 120.400 0.006 0.000 2.361 269 K HA 0.111 4.431 4.320 -0.000 0.000 0.196 269 K C 0.071 176.667 176.600 -0.006 0.000 1.039 269 K CA 0.298 56.585 56.287 -0.000 0.000 1.001 269 K CB 0.421 32.919 32.500 -0.004 0.000 0.795 269 K HN -0.017 nan 8.250 nan 0.000 0.495 270 S N 1.188 116.882 115.700 -0.010 0.000 2.204 270 S HA 0.208 4.678 4.470 -0.000 0.000 0.147 270 S C -2.349 172.254 174.600 0.004 0.000 1.711 270 S CA -0.881 57.313 58.200 -0.010 0.000 1.274 270 S CB 1.258 64.439 63.200 -0.031 0.000 1.257 270 S HN -0.049 nan 8.310 nan 0.000 0.404 271 P HA -0.097 nan 4.420 nan 0.000 0.218 271 P C 0.343 177.656 177.300 0.021 0.000 1.146 271 P CA 1.408 64.522 63.100 0.022 0.000 0.820 271 P CB -0.009 31.703 31.700 0.020 0.000 0.778 272 N N -2.072 116.633 118.700 0.009 0.000 2.177 272 N HA 0.334 5.074 4.740 -0.000 0.000 0.218 272 N C 0.569 176.074 175.510 -0.008 0.000 1.182 272 N CA 0.340 53.391 53.050 0.002 0.000 0.882 272 N CB 0.825 39.309 38.487 -0.004 0.000 1.052 272 N HN 0.073 nan 8.380 nan 0.000 0.519 273 G N 1.038 109.836 108.800 -0.003 0.000 2.660 273 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.247 273 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.247 273 G C -0.110 174.763 174.900 -0.045 0.000 1.328 273 G CA -0.405 44.692 45.100 -0.004 0.000 0.884 273 G HN 0.143 nan 8.290 nan 0.000 0.531 274 K N -0.988 119.334 120.400 -0.129 0.000 2.474 274 K HA 0.317 4.637 4.320 -0.000 0.000 0.202 274 K C 1.190 177.638 176.600 -0.253 0.000 1.248 274 K CA -0.161 56.005 56.287 -0.201 0.000 0.946 274 K CB 0.353 32.720 32.500 -0.222 0.000 1.102 274 K HN 0.398 nan 8.250 nan 0.000 0.541 275 L N 2.268 123.293 121.223 -0.330 0.000 2.452 275 L HA 0.165 4.505 4.340 -0.000 0.000 0.267 275 L C 0.118 176.917 176.870 -0.118 0.000 1.188 275 L CA -0.454 54.265 54.840 -0.202 0.000 0.821 275 L CB 0.283 42.252 42.059 -0.150 0.000 1.102 275 L HN -0.090 nan 8.230 nan 0.000 0.470 276 R N 0.985 121.422 120.500 -0.105 0.000 2.357 276 R HA 0.162 4.502 4.340 -0.000 0.000 0.296 276 R C 0.609 176.744 176.300 -0.275 0.000 1.052 276 R CA -0.526 55.445 56.100 -0.215 0.000 0.988 276 R CB 0.724 30.820 30.300 -0.339 0.000 1.025 276 R HN 0.450 nan 8.270 nan 0.000 0.469 277 L N 3.242 124.320 121.223 -0.241 0.000 1.994 277 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 277 L C 1.363 178.113 176.870 -0.199 0.000 1.071 277 L CA 1.813 56.550 54.840 -0.171 0.000 0.745 277 L CB -0.406 41.585 42.059 -0.114 0.000 0.892 277 L HN 0.673 nan 8.230 nan 0.000 0.431 278 L N -0.970 120.057 121.223 -0.327 0.000 1.994 278 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 278 L C 2.217 179.024 176.870 -0.105 0.000 1.071 278 L CA 1.972 56.687 54.840 -0.208 0.000 0.745 278 L CB -0.927 41.014 42.059 -0.197 0.000 0.892 278 L HN 0.522 nan 8.230 nan 0.000 0.431 279 Y N -2.732 117.603 120.300 0.059 0.000 2.531 279 Y HA 0.352 4.902 4.550 0.000 0.000 0.249 279 Y C 1.556 177.485 175.900 0.049 0.000 1.168 279 Y CA -0.593 57.545 58.100 0.064 0.000 1.226 279 Y CB -0.328 38.156 38.460 0.039 0.000 1.177 279 Y HN 0.109 nan 8.280 nan 0.000 0.527 280 E N -0.494 119.730 120.200 0.040 0.000 3.100 280 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 280 E C 1.467 178.076 176.600 0.015 0.000 1.097 280 E CA 0.715 57.151 56.400 0.060 0.000 1.339 280 E CB -0.295 29.441 29.700 0.060 0.000 1.330 280 E HN 0.309 nan 8.360 nan 0.000 0.511 281 C N 1.559 120.851 119.300 -0.013 0.000 2.473 281 C HA -0.050 4.410 4.460 -0.000 0.000 0.279 281 C C 2.461 177.469 174.990 0.029 0.000 1.250 281 C CA 1.008 60.033 59.018 0.012 0.000 1.713 281 C CB -1.264 26.473 27.740 -0.005 0.000 2.066 281 C HN 0.463 nan 8.230 nan 0.000 0.474 282 N N 1.128 119.844 118.700 0.027 0.000 2.043 282 N HA -0.135 4.605 4.740 -0.000 0.000 0.193 282 N C -1.022 174.530 175.510 0.069 0.000 1.037 282 N CA 1.592 54.681 53.050 0.066 0.000 0.851 282 N CB -0.882 37.664 38.487 0.098 0.000 1.027 282 N HN 0.419 nan 8.380 nan 0.000 0.422 283 P HA -0.158 nan 4.420 nan 0.000 0.215 283 P C 1.133 178.468 177.300 0.058 0.000 1.157 283 P CA 1.310 64.406 63.100 -0.008 0.000 0.874 283 P CB 0.076 31.745 31.700 -0.052 0.000 0.790 284 M N -1.228 118.398 119.600 0.044 0.000 2.175 284 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 284 M C 2.110 178.451 176.300 0.068 0.000 1.063 284 M CA 1.544 56.869 55.300 0.042 0.000 1.119 284 M CB -2.023 30.562 32.600 -0.025 0.000 1.377 284 M HN -0.108 nan 8.290 nan 0.000 0.415 285 A N -0.899 121.969 122.820 0.079 0.000 1.902 285 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 285 A C 2.185 179.825 177.584 0.093 0.000 1.181 285 A CA 1.306 53.389 52.037 0.077 0.000 0.623 285 A CB -1.097 17.949 19.000 0.078 0.000 0.818 285 A HN 0.471 nan 8.150 nan 0.000 0.443 286 Y N 0.565 120.864 120.300 -0.003 0.000 2.145 286 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 286 Y C 2.419 178.314 175.900 -0.009 0.000 1.145 286 Y CA 2.002 60.095 58.100 -0.011 0.000 1.148 286 Y CB -0.302 38.135 38.460 -0.039 0.000 0.981 286 Y HN 0.075 nan 8.280 nan 0.000 0.507 287 V N 0.074 120.064 119.914 0.126 0.000 2.287 287 V HA -0.384 3.736 4.120 -0.000 0.000 0.248 287 V C 2.455 178.541 176.094 -0.015 0.000 1.053 287 V CA 2.076 64.409 62.300 0.055 0.000 1.027 287 V CB -0.677 31.228 31.823 0.136 0.000 0.646 287 V HN 0.430 nan 8.190 nan 0.000 0.447 288 M N -0.474 119.132 119.600 0.010 0.000 2.065 288 M HA -0.201 4.279 4.480 -0.000 0.000 0.259 288 M C 2.239 178.514 176.300 -0.042 0.000 1.069 288 M CA 1.825 57.122 55.300 -0.004 0.000 1.110 288 M CB -1.211 31.400 32.600 0.018 0.000 1.328 288 M HN 0.457 nan 8.290 nan 0.000 0.405 289 E N -0.312 119.844 120.200 -0.073 0.000 2.077 289 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 289 E C 1.912 178.427 176.600 -0.140 0.000 0.989 289 E CA 1.053 57.394 56.400 -0.098 0.000 0.800 289 E CB -0.105 29.530 29.700 -0.109 0.000 0.746 289 E HN 0.255 nan 8.360 nan 0.000 0.452 290 K N 0.296 120.560 120.400 -0.226 0.000 2.362 290 K HA -0.022 4.298 4.320 -0.000 0.000 0.200 290 K C 1.304 177.838 176.600 -0.111 0.000 1.046 290 K CA 0.770 56.929 56.287 -0.213 0.000 0.952 290 K CB 0.110 32.424 32.500 -0.310 0.000 0.753 290 K HN 0.066 nan 8.250 nan 0.000 0.466 291 A N -1.015 121.756 122.820 -0.083 0.000 2.348 291 A HA 0.419 4.739 4.320 -0.000 0.000 0.224 291 A C 1.154 178.715 177.584 -0.038 0.000 1.227 291 A CA 0.468 52.474 52.037 -0.052 0.000 0.885 291 A CB -0.139 18.838 19.000 -0.039 0.000 0.933 291 A HN 0.267 nan 8.150 nan 0.000 0.506 292 G N -1.781 106.994 108.800 -0.041 0.000 2.141 292 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.231 292 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.231 292 G C 0.678 175.572 174.900 -0.010 0.000 0.984 292 G CA 0.297 45.383 45.100 -0.024 0.000 0.660 292 G HN 1.314 nan 8.290 nan 0.000 0.525 293 G N -1.165 107.628 108.800 -0.011 0.000 2.642 293 G HA2 0.811 4.771 3.960 -0.000 0.000 0.291 293 G HA3 0.811 4.771 3.960 -0.000 0.000 0.291 293 G C -0.189 174.714 174.900 0.005 0.000 1.345 293 G CA -0.779 44.325 45.100 0.007 0.000 1.043 293 G HN 0.399 nan 8.290 nan 0.000 0.528 294 M N -0.793 118.818 119.600 0.017 0.000 2.619 294 M HA 0.630 5.110 4.480 -0.000 0.000 0.297 294 M C -0.897 175.414 176.300 0.017 0.000 1.229 294 M CA -0.823 54.485 55.300 0.014 0.000 0.860 294 M CB 2.909 35.519 32.600 0.018 0.000 1.741 294 M HN 0.636 nan 8.290 nan 0.000 0.462 295 A N 1.297 124.124 122.820 0.012 0.000 2.476 295 A HA 0.692 5.012 4.320 -0.000 0.000 0.280 295 A C -0.939 176.643 177.584 -0.004 0.000 1.081 295 A CA -0.544 51.501 52.037 0.013 0.000 0.753 295 A CB 1.515 20.533 19.000 0.031 0.000 1.248 295 A HN 0.720 nan 8.150 nan 0.000 0.424 296 T N 0.159 114.694 114.554 -0.032 0.000 2.916 296 T HA 0.588 4.938 4.350 -0.000 0.000 0.292 296 T C 1.143 175.791 174.700 -0.087 0.000 1.055 296 T CA 0.460 62.529 62.100 -0.050 0.000 1.009 296 T CB 1.481 70.320 68.868 -0.049 0.000 1.118 296 T HN 1.154 nan 8.240 nan 0.000 0.497 297 T N -0.332 114.168 114.554 -0.091 0.000 3.060 297 T HA 0.436 4.786 4.350 -0.000 0.000 0.249 297 T C 1.577 176.155 174.700 -0.203 0.000 1.079 297 T CA 0.989 63.026 62.100 -0.106 0.000 1.013 297 T CB -0.032 68.799 68.868 -0.061 0.000 0.975 297 T HN 1.427 nan 8.240 nan 0.000 0.518 298 G N 1.882 110.514 108.800 -0.280 0.000 2.424 298 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.207 298 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.207 298 G C 0.977 175.564 174.900 -0.522 0.000 1.061 298 G CA 0.186 44.865 45.100 -0.702 0.000 0.657 298 G HN 0.501 nan 8.290 nan 0.000 0.508 299 K N 1.188 121.471 120.400 -0.195 0.000 2.323 299 K HA 0.322 4.642 4.320 -0.000 0.000 0.197 299 K C 0.806 177.405 176.600 -0.002 0.000 1.043 299 K CA 1.179 57.468 56.287 0.004 0.000 0.997 299 K CB 0.399 32.936 32.500 0.062 0.000 0.807 299 K HN 0.766 nan 8.250 nan 0.000 0.497 300 E N -0.655 119.527 120.200 -0.030 0.000 2.422 300 E HA 0.429 4.779 4.350 -0.000 0.000 0.280 300 E C -1.636 174.955 176.600 -0.015 0.000 1.091 300 E CA -1.084 55.310 56.400 -0.010 0.000 0.849 300 E CB 0.739 30.442 29.700 0.005 0.000 1.353 300 E HN -0.062 nan 8.360 nan 0.000 0.449 301 A N 1.246 124.067 122.820 0.000 0.000 2.520 301 A HA 0.261 4.581 4.320 -0.000 0.000 0.245 301 A C 1.232 178.823 177.584 0.012 0.000 1.072 301 A CA -0.138 51.903 52.037 0.006 0.000 0.761 301 A CB 0.405 19.416 19.000 0.017 0.000 1.004 301 A HN 0.519 nan 8.150 nan 0.000 0.499 302 V N 3.475 123.396 119.914 0.012 0.000 2.278 302 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 302 V C 2.365 178.482 176.094 0.039 0.000 1.062 302 V CA 2.497 64.808 62.300 0.019 0.000 1.038 302 V CB -0.905 30.934 31.823 0.026 0.000 0.646 302 V HN 0.842 nan 8.190 nan 0.000 0.447 303 L N -0.284 120.974 121.223 0.059 0.000 2.353 303 L HA -0.142 4.198 4.340 -0.000 0.000 0.220 303 L C 1.847 178.761 176.870 0.074 0.000 1.133 303 L CA 1.056 55.949 54.840 0.088 0.000 0.798 303 L CB -0.559 41.567 42.059 0.112 0.000 0.922 303 L HN 0.392 nan 8.230 nan 0.000 0.445 304 D N -0.727 119.702 120.400 0.048 0.000 2.354 304 D HA 0.051 4.691 4.640 -0.000 0.000 0.209 304 D C 0.736 177.051 176.300 0.026 0.000 1.015 304 D CA 0.257 54.280 54.000 0.038 0.000 0.867 304 D CB 0.480 41.298 40.800 0.030 0.000 0.933 304 D HN 0.007 nan 8.370 nan 0.000 0.520 305 V N 2.484 122.410 119.914 0.020 0.000 2.540 305 V HA -0.047 4.073 4.120 -0.000 0.000 0.297 305 V C 0.802 176.896 176.094 0.001 0.000 1.024 305 V CA 0.204 62.508 62.300 0.007 0.000 1.105 305 V CB 0.576 32.399 31.823 -0.000 0.000 0.938 305 V HN 0.004 nan 8.190 nan 0.000 0.482 306 I N 8.677 129.244 120.570 -0.006 0.000 2.312 306 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 306 I C -1.684 174.416 176.117 -0.029 0.000 1.031 306 I CA -1.659 59.630 61.300 -0.018 0.000 1.293 306 I CB 1.550 39.541 38.000 -0.015 0.000 1.403 306 I HN 0.502 nan 8.210 nan 0.000 0.484 307 P HA 0.146 nan 4.420 nan 0.000 0.274 307 P C 0.216 177.486 177.300 -0.049 0.000 1.231 307 P CA -0.164 62.904 63.100 -0.053 0.000 0.790 307 P CB 1.344 32.999 31.700 -0.076 0.000 0.951 308 T N -3.008 111.521 114.554 -0.040 0.000 2.958 308 T HA 0.172 4.522 4.350 -0.000 0.000 0.256 308 T C -0.003 174.678 174.700 -0.032 0.000 0.983 308 T CA 0.028 62.109 62.100 -0.032 0.000 0.924 308 T CB -0.049 68.808 68.868 -0.019 0.000 1.136 308 T HN 0.444 nan 8.240 nan 0.000 0.506 309 D N 1.087 121.464 120.400 -0.038 0.000 2.863 309 D HA 0.326 4.966 4.640 -0.000 0.000 0.245 309 D C 1.271 177.524 176.300 -0.079 0.000 1.211 309 D CA -0.985 52.993 54.000 -0.037 0.000 0.888 309 D CB 1.353 42.151 40.800 -0.003 0.000 1.483 309 D HN 0.254 nan 8.370 nan 0.000 0.533 310 I N 1.083 121.572 120.570 -0.135 0.000 2.502 310 I HA -0.164 4.005 4.170 -0.000 0.000 0.258 310 I C 0.317 176.267 176.117 -0.278 0.000 1.172 310 I CA 1.210 62.372 61.300 -0.229 0.000 1.430 310 I CB -0.194 37.615 38.000 -0.318 0.000 1.086 310 I HN 0.343 nan 8.210 nan 0.000 0.440 311 H N 1.972 121.043 119.070 0.002 0.000 2.592 311 H HA 0.237 4.793 4.556 -0.000 0.000 0.279 311 H C 0.359 175.653 175.328 -0.057 0.000 1.089 311 H CA -0.320 55.729 56.048 0.002 0.000 1.150 311 H CB -0.107 29.691 29.762 0.060 0.000 1.575 311 H HN 0.638 nan 8.280 nan 0.000 0.547 312 Q N 1.264 121.069 119.800 0.007 0.000 2.395 312 Q HA 0.158 4.498 4.340 -0.000 0.000 0.271 312 Q C -0.294 175.676 176.000 -0.050 0.000 1.026 312 Q CA -0.084 55.711 55.803 -0.013 0.000 0.900 312 Q CB 1.286 30.007 28.738 -0.028 0.000 1.266 312 Q HN 0.193 nan 8.270 nan 0.000 0.430 313 R N 0.730 121.209 120.500 -0.036 0.000 2.543 313 R HA 0.743 5.083 4.340 -0.000 0.000 0.268 313 R C -0.902 175.367 176.300 -0.050 0.000 1.067 313 R CA -0.287 55.781 56.100 -0.053 0.000 1.142 313 R CB 1.415 31.690 30.300 -0.042 0.000 1.110 313 R HN 0.788 nan 8.270 nan 0.000 0.549 314 A N 2.044 124.831 122.820 -0.055 0.000 2.517 314 A HA 0.481 4.801 4.320 -0.000 0.000 0.297 314 A C -2.661 174.905 177.584 -0.030 0.000 1.050 314 A CA -1.601 50.413 52.037 -0.038 0.000 0.694 314 A CB 1.705 20.681 19.000 -0.040 0.000 1.277 314 A HN 0.464 nan 8.150 nan 0.000 0.400 315 P HA 0.444 nan 4.420 nan 0.000 0.274 315 P C -0.675 176.610 177.300 -0.025 0.000 1.237 315 P CA -0.191 62.900 63.100 -0.014 0.000 0.793 315 P CB 1.730 33.416 31.700 -0.022 0.000 0.977 316 V N 2.876 122.775 119.914 -0.025 0.000 2.817 316 V HA 0.439 4.559 4.120 -0.000 0.000 0.303 316 V C -1.494 174.533 176.094 -0.112 0.000 1.151 316 V CA -0.647 61.638 62.300 -0.026 0.000 0.929 316 V CB 1.745 33.616 31.823 0.080 0.000 1.030 316 V HN 0.246 nan 8.190 nan 0.000 0.427 317 I N 7.965 128.430 120.570 -0.175 0.000 2.439 317 I HA 0.714 4.884 4.170 -0.000 0.000 0.285 317 I C -0.504 175.546 176.117 -0.112 0.000 1.021 317 I CA -0.206 60.913 61.300 -0.302 0.000 1.091 317 I CB 1.624 39.226 38.000 -0.664 0.000 1.242 317 I HN 0.665 nan 8.210 nan 0.000 0.439 318 L N 4.029 125.258 121.223 0.011 0.000 2.341 318 L HA 1.184 5.524 4.340 -0.000 0.000 0.254 318 L C 0.133 177.063 176.870 0.099 0.000 1.040 318 L CA -0.416 54.464 54.840 0.067 0.000 0.837 318 L CB 1.559 43.685 42.059 0.110 0.000 1.425 318 L HN 0.765 nan 8.230 nan 0.000 0.414 319 G N -0.813 108.036 108.800 0.081 0.000 2.250 319 G HA2 0.118 4.078 3.960 -0.000 0.000 0.252 319 G HA3 0.118 4.078 3.960 -0.000 0.000 0.252 319 G C -1.062 173.883 174.900 0.075 0.000 1.325 319 G CA -0.425 44.730 45.100 0.092 0.000 1.091 319 G HN 0.866 nan 8.290 nan 0.000 0.476 320 S N 3.252 119.008 115.700 0.094 0.000 2.558 320 S HA 0.301 4.771 4.470 -0.000 0.000 0.293 320 S C -0.500 174.149 174.600 0.082 0.000 1.292 320 S CA 0.206 58.457 58.200 0.085 0.000 1.063 320 S CB 1.525 64.791 63.200 0.109 0.000 0.831 320 S HN 0.600 nan 8.310 nan 0.000 0.499 321 P HA -0.180 nan 4.420 nan 0.000 0.214 321 P C 0.645 177.988 177.300 0.072 0.000 1.163 321 P CA 1.349 64.482 63.100 0.055 0.000 0.889 321 P CB 0.074 31.798 31.700 0.039 0.000 0.790 322 D N -0.251 120.199 120.400 0.084 0.000 2.182 322 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 322 D C 1.757 178.139 176.300 0.138 0.000 0.986 322 D CA 1.006 55.066 54.000 0.100 0.000 0.847 322 D CB -0.694 40.168 40.800 0.103 0.000 0.942 322 D HN 0.225 nan 8.370 nan 0.000 0.467 323 D N -0.127 120.374 120.400 0.168 0.000 2.123 323 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 323 D C 2.272 178.662 176.300 0.149 0.000 0.976 323 D CA 0.441 54.577 54.000 0.226 0.000 0.831 323 D CB 0.034 41.005 40.800 0.286 0.000 0.974 323 D HN 0.090 nan 8.370 nan 0.000 0.469 324 V N 1.307 121.277 119.914 0.094 0.000 2.358 324 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 324 V C 2.491 178.631 176.094 0.077 0.000 1.047 324 V CA 0.871 63.203 62.300 0.054 0.000 1.035 324 V CB -0.288 31.556 31.823 0.035 0.000 0.658 324 V HN 0.123 nan 8.190 nan 0.000 0.452 325 L N 0.154 121.420 121.223 0.071 0.000 2.042 325 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 325 L C 2.480 179.383 176.870 0.055 0.000 1.076 325 L CA 2.014 56.889 54.840 0.057 0.000 0.749 325 L CB -1.079 41.013 42.059 0.055 0.000 0.893 325 L HN 0.473 nan 8.230 nan 0.000 0.432 326 E N -1.300 118.955 120.200 0.092 0.000 2.077 326 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 326 E C 2.266 178.898 176.600 0.053 0.000 0.989 326 E CA 1.144 57.615 56.400 0.118 0.000 0.800 326 E CB -0.222 29.616 29.700 0.231 0.000 0.746 326 E HN 0.368 nan 8.360 nan 0.000 0.452 327 F N 1.210 121.036 119.950 -0.208 0.000 2.102 327 F HA -0.163 4.364 4.527 0.000 0.000 0.298 327 F C 1.853 177.560 175.800 -0.155 0.000 1.105 327 F CA 1.369 59.083 58.000 -0.476 0.000 1.239 327 F CB -0.242 38.311 39.000 -0.745 0.000 0.991 327 F HN 0.001 nan 8.300 nan 0.000 0.474 328 L N 0.324 121.438 121.223 -0.181 0.000 2.191 328 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 328 L C 2.536 179.343 176.870 -0.105 0.000 1.103 328 L CA 1.683 56.439 54.840 -0.140 0.000 0.769 328 L CB -0.716 41.342 42.059 -0.002 0.000 0.908 328 L HN 0.194 nan 8.230 nan 0.000 0.438 329 K N 0.202 120.550 120.400 -0.085 0.000 2.025 329 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 329 K C 1.973 178.531 176.600 -0.069 0.000 1.049 329 K CA 1.454 57.715 56.287 -0.044 0.000 0.933 329 K CB 0.005 32.501 32.500 -0.007 0.000 0.714 329 K HN 0.060 nan 8.250 nan 0.000 0.438 330 V N 0.689 120.530 119.914 -0.121 0.000 2.343 330 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 330 V C 2.141 178.164 176.094 -0.118 0.000 1.051 330 V CA 1.856 64.101 62.300 -0.091 0.000 1.036 330 V CB -0.743 31.027 31.823 -0.089 0.000 0.654 330 V HN 0.367 nan 8.190 nan 0.000 0.451 331 Y N 1.611 121.620 120.300 -0.485 0.000 2.114 331 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 331 Y C 2.655 178.473 175.900 -0.138 0.000 1.165 331 Y CA 2.393 60.257 58.100 -0.394 0.000 1.148 331 Y CB -0.291 37.863 38.460 -0.510 0.000 0.972 331 Y HN 0.366 nan 8.280 nan 0.000 0.504 332 E N 1.029 121.202 120.200 -0.046 0.000 2.085 332 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 332 E C 2.160 178.696 176.600 -0.106 0.000 0.994 332 E CA 2.087 58.452 56.400 -0.058 0.000 0.801 332 E CB -0.510 29.185 29.700 -0.009 0.000 0.743 332 E HN 0.510 nan 8.360 nan 0.000 0.453 333 K N -0.961 119.387 120.400 -0.087 0.000 2.211 333 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 333 K C 0.771 177.227 176.600 -0.240 0.000 1.047 333 K CA 1.596 57.804 56.287 -0.131 0.000 0.935 333 K CB -0.246 32.192 32.500 -0.104 0.000 0.728 333 K HN 0.287 nan 8.250 nan 0.000 0.452 334 H N -0.405 118.533 119.070 -0.221 0.000 2.505 334 H HA 0.282 4.838 4.556 0.000 0.000 0.289 334 H C -0.494 174.667 175.328 -0.277 0.000 1.052 334 H CA -0.311 55.598 56.048 -0.232 0.000 1.156 334 H CB 0.746 30.357 29.762 -0.253 0.000 1.507 334 H HN 0.023 nan 8.280 nan 0.000 0.548 335 S N 0.000 115.587 115.700 -0.188 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 335 S CA 0.000 58.093 58.200 -0.178 0.000 1.107 335 S CB 0.000 63.072 63.200 -0.214 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517