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 2fhy_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX 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 0.000 176.319 176.300 0.031 0.000 2.045 9 D CA 0.000 54.013 54.000 0.022 0.000 0.868 9 D CB 0.000 40.814 40.800 0.024 0.000 0.688 10 V N 3.636 123.569 119.914 0.031 0.000 2.790 10 V HA 0.170 4.596 4.120 0.509 0.000 0.304 10 V C -0.204 175.931 176.094 0.068 0.000 1.142 10 V CA 0.837 63.163 62.300 0.043 0.000 1.282 10 V CB 0.383 32.230 31.823 0.039 0.000 0.877 10 V HN 0.652 nan 8.190 nan 0.000 0.504 11 N N 2.521 121.276 118.700 0.091 0.000 2.396 11 N HA 0.587 5.632 4.740 0.509 0.000 0.275 11 N C -0.845 174.785 175.510 0.200 0.000 1.218 11 N CA 0.120 53.258 53.050 0.148 0.000 0.812 11 N CB 2.655 41.252 38.487 0.184 0.000 1.592 11 N HN 0.876 nan 8.380 nan 0.000 0.480 12 T N -0.916 113.780 114.554 0.237 0.000 2.930 12 T HA 0.339 4.994 4.350 0.509 0.000 0.290 12 T C 1.237 176.089 174.700 0.253 0.000 1.052 12 T CA -0.683 61.570 62.100 0.255 0.000 1.017 12 T CB 1.305 70.263 68.868 0.150 0.000 1.137 12 T HN 0.253 nan 8.240 nan 0.000 0.511 13 L N 1.240 122.452 121.223 -0.019 0.000 2.042 13 L HA -0.011 4.634 4.340 0.509 0.000 0.210 13 L C 2.354 179.138 176.870 -0.145 0.000 1.076 13 L CA 2.298 56.775 54.840 -0.605 0.000 0.749 13 L CB -1.586 39.955 42.059 -0.862 0.000 0.893 13 L HN 0.953 nan 8.230 nan 0.000 0.432 14 T N -0.562 113.970 114.554 -0.036 0.000 2.668 14 T HA -0.194 4.461 4.350 0.509 0.000 0.262 14 T C 1.935 176.662 174.700 0.045 0.000 1.045 14 T CA 1.574 63.672 62.100 -0.003 0.000 1.152 14 T CB -0.282 68.589 68.868 0.005 0.000 0.864 14 T HN 0.343 nan 8.240 nan 0.000 0.419 15 R N 0.402 120.951 120.500 0.082 0.000 2.096 15 R HA -0.140 4.506 4.340 0.509 0.000 0.240 15 R C 2.148 178.514 176.300 0.111 0.000 1.139 15 R CA 1.736 57.889 56.100 0.087 0.000 0.952 15 R CB -0.712 29.653 30.300 0.108 0.000 0.854 15 R HN 0.424 nan 8.270 nan 0.000 0.436 16 F N 0.002 119.983 119.950 0.052 0.000 2.134 16 F HA -0.131 4.697 4.527 0.501 0.000 0.299 16 F C 1.806 177.627 175.800 0.034 0.000 1.097 16 F CA 1.481 59.532 58.000 0.084 0.000 1.264 16 F CB -0.336 38.800 39.000 0.227 0.000 1.001 16 F HN -0.121 nan 8.300 nan 0.000 0.479 17 V N 1.919 121.873 119.914 0.067 0.000 2.358 17 V HA -0.312 4.114 4.120 0.509 0.000 0.246 17 V C 2.397 178.410 176.094 -0.135 0.000 1.047 17 V CA 2.086 64.343 62.300 -0.071 0.000 1.035 17 V CB -0.646 31.175 31.823 -0.003 0.000 0.658 17 V HN 0.588 nan 8.190 nan 0.000 0.452 18 M N -1.462 118.089 119.600 -0.081 0.000 2.619 18 M HA 0.044 4.829 4.480 0.509 0.000 0.251 18 M C 1.556 177.803 176.300 -0.088 0.000 1.106 18 M CA 1.522 56.780 55.300 -0.070 0.000 1.086 18 M CB -0.408 32.170 32.600 -0.037 0.000 1.465 18 M HN 0.231 nan 8.290 nan 0.000 0.506 19 E N 0.794 120.912 120.200 -0.136 0.000 2.190 19 E HA -0.059 4.596 4.350 0.509 0.000 0.191 19 E C 1.825 178.318 176.600 -0.178 0.000 0.978 19 E CA 0.420 56.739 56.400 -0.135 0.000 0.839 19 E CB 0.260 29.881 29.700 -0.133 0.000 0.787 19 E HN 0.498 nan 8.360 nan 0.000 0.473 20 E N 0.236 120.267 120.200 -0.281 0.000 2.046 20 E HA -0.084 4.572 4.350 0.509 0.000 0.190 20 E C 2.124 178.646 176.600 -0.130 0.000 0.982 20 E CA 0.999 57.251 56.400 -0.247 0.000 0.800 20 E CB -0.424 29.068 29.700 -0.347 0.000 0.756 20 E HN 0.291 nan 8.360 nan 0.000 0.449 21 G N 0.991 109.724 108.800 -0.112 0.000 2.402 21 G HA2 -0.290 3.975 3.960 0.509 0.000 0.216 21 G HA3 -0.290 3.975 3.960 0.509 0.000 0.216 21 G C 1.749 176.623 174.900 -0.043 0.000 1.162 21 G CA 0.742 45.807 45.100 -0.059 0.000 0.777 21 G HN 0.197 nan 8.290 nan 0.000 0.539 22 R N 0.474 120.944 120.500 -0.051 0.000 2.189 22 R HA 0.054 4.699 4.340 0.509 0.000 0.223 22 R C 2.369 178.649 176.300 -0.034 0.000 1.092 22 R CA 1.372 57.451 56.100 -0.035 0.000 0.989 22 R CB -0.146 30.133 30.300 -0.035 0.000 0.876 22 R HN 0.367 nan 8.270 nan 0.000 0.457 23 K N -0.337 120.035 120.400 -0.048 0.000 2.137 23 K HA 0.014 4.640 4.320 0.509 0.000 0.202 23 K C 1.204 177.789 176.600 -0.026 0.000 1.052 23 K CA 1.115 57.379 56.287 -0.038 0.000 0.961 23 K CB 0.083 32.552 32.500 -0.052 0.000 0.741 23 K HN 0.179 nan 8.250 nan 0.000 0.452 24 A N 1.349 124.153 122.820 -0.026 0.000 2.291 24 A HA 0.071 4.697 4.320 0.509 0.000 0.220 24 A C 0.459 178.041 177.584 -0.002 0.000 1.262 24 A CA -0.027 52.004 52.037 -0.010 0.000 0.867 24 A CB -0.514 18.483 19.000 -0.005 0.000 0.888 24 A HN 0.487 nan 8.150 nan 0.000 0.487 25 R N -0.904 119.592 120.500 -0.007 0.000 3.358 25 R HA -0.203 4.442 4.340 0.509 0.000 0.248 25 R C 0.769 177.071 176.300 0.005 0.000 0.981 25 R CA 0.304 56.403 56.100 -0.003 0.000 0.662 25 R CB -1.709 28.590 30.300 -0.001 0.000 1.037 25 R HN 0.697 nan 8.270 nan 0.000 0.460 26 G N -1.121 107.683 108.800 0.007 0.000 2.553 26 G HA2 0.155 4.420 3.960 0.509 0.000 0.278 26 G HA3 0.155 4.420 3.960 0.509 0.000 0.278 26 G C 0.933 175.847 174.900 0.023 0.000 1.349 26 G CA 0.141 45.254 45.100 0.021 0.000 1.037 26 G HN 0.234 nan 8.290 nan 0.000 0.508 27 T N -0.437 114.140 114.554 0.039 0.000 2.698 27 T HA 0.230 4.886 4.350 0.509 0.000 0.260 27 T C 1.841 176.563 174.700 0.036 0.000 1.044 27 T CA 2.121 64.244 62.100 0.038 0.000 1.149 27 T CB -0.329 68.573 68.868 0.055 0.000 0.864 27 T HN 1.689 nan 8.240 nan 0.000 0.419 28 G N 0.136 108.964 108.800 0.047 0.000 2.273 28 G HA2 -0.156 4.109 3.960 0.509 0.000 0.162 28 G HA3 -0.156 4.109 3.960 0.509 0.000 0.162 28 G C 0.681 175.610 174.900 0.049 0.000 1.006 28 G CA 0.535 45.653 45.100 0.030 0.000 0.704 28 G HN 0.456 nan 8.290 nan 0.000 0.487 29 E N -0.322 119.940 120.200 0.104 0.000 2.077 29 E HA -0.053 4.603 4.350 0.509 0.000 0.193 29 E C 2.434 179.100 176.600 0.110 0.000 0.989 29 E CA 1.493 57.992 56.400 0.165 0.000 0.800 29 E CB -0.062 29.803 29.700 0.276 0.000 0.746 29 E HN 0.459 nan 8.360 nan 0.000 0.452 30 L N 0.613 121.864 121.223 0.048 0.000 2.046 30 L HA -0.142 4.503 4.340 0.509 0.000 0.208 30 L C 2.186 178.946 176.870 -0.183 0.000 1.077 30 L CA 1.974 56.650 54.840 -0.273 0.000 0.747 30 L CB -0.774 41.135 42.059 -0.250 0.000 0.896 30 L HN 0.096 nan 8.230 nan 0.000 0.432 31 T N -0.802 113.698 114.554 -0.089 0.000 2.708 31 T HA -0.243 4.413 4.350 0.509 0.000 0.266 31 T C 1.836 176.486 174.700 -0.085 0.000 1.037 31 T CA 1.824 63.875 62.100 -0.083 0.000 1.146 31 T CB -0.224 68.614 68.868 -0.050 0.000 0.865 31 T HN 0.450 nan 8.240 nan 0.000 0.435 32 Q N 0.051 119.821 119.800 -0.050 0.000 2.096 32 Q HA -0.081 4.564 4.340 0.509 0.000 0.204 32 Q C 2.362 178.308 176.000 -0.089 0.000 0.982 32 Q CA 0.984 56.761 55.803 -0.043 0.000 0.850 32 Q CB -0.314 28.431 28.738 0.012 0.000 0.901 32 Q HN 0.310 nan 8.270 nan 0.000 0.422 33 L N 0.874 122.030 121.223 -0.113 0.000 1.970 33 L HA -0.221 4.424 4.340 0.509 0.000 0.212 33 L C 2.071 178.800 176.870 -0.235 0.000 1.071 33 L CA 1.797 56.533 54.840 -0.174 0.000 0.751 33 L CB -1.015 40.900 42.059 -0.239 0.000 0.889 33 L HN 0.361 nan 8.230 nan 0.000 0.432 34 L N 0.156 121.229 121.223 -0.249 0.000 2.012 34 L HA -0.294 4.352 4.340 0.509 0.000 0.210 34 L C 2.574 179.298 176.870 -0.244 0.000 1.073 34 L CA 1.870 56.543 54.840 -0.279 0.000 0.748 34 L CB -0.898 41.027 42.059 -0.222 0.000 0.891 34 L HN 0.526 nan 8.230 nan 0.000 0.431 35 N N 0.006 118.603 118.700 -0.173 0.000 2.104 35 N HA -0.185 4.860 4.740 0.509 0.000 0.190 35 N C 1.793 177.220 175.510 -0.138 0.000 1.024 35 N CA 1.972 54.942 53.050 -0.133 0.000 0.853 35 N CB 0.084 38.518 38.487 -0.089 0.000 1.008 35 N HN 0.237 nan 8.380 nan 0.000 0.424 36 S N 0.868 116.475 115.700 -0.155 0.000 2.383 36 S HA -0.085 4.691 4.470 0.509 0.000 0.227 36 S C 1.890 176.371 174.600 -0.198 0.000 1.026 36 S CA 0.447 58.551 58.200 -0.161 0.000 0.981 36 S CB -0.235 62.864 63.200 -0.168 0.000 0.818 36 S HN 0.256 nan 8.310 nan 0.000 0.472 37 L N 1.246 122.307 121.223 -0.270 0.000 2.093 37 L HA -0.041 4.604 4.340 0.509 0.000 0.208 37 L C 2.526 179.247 176.870 -0.249 0.000 1.085 37 L CA 1.334 55.966 54.840 -0.346 0.000 0.755 37 L CB -0.841 40.879 42.059 -0.564 0.000 0.904 37 L HN 0.500 nan 8.230 nan 0.000 0.435 38 C N -1.179 117.995 119.300 -0.210 0.000 2.429 38 C HA -0.187 4.579 4.460 0.509 0.000 0.277 38 C C 2.737 177.751 174.990 0.040 0.000 1.262 38 C CA 1.670 60.635 59.018 -0.088 0.000 1.733 38 C CB -1.014 26.670 27.740 -0.093 0.000 2.010 38 C HN 0.633 nan 8.230 nan 0.000 0.483 39 T N 1.029 115.567 114.554 -0.027 0.000 2.708 39 T HA -0.085 4.571 4.350 0.509 0.000 0.266 39 T C 2.178 176.864 174.700 -0.024 0.000 1.037 39 T CA 1.908 63.996 62.100 -0.020 0.000 1.146 39 T CB -0.683 68.153 68.868 -0.054 0.000 0.865 39 T HN 0.732 nan 8.240 nan 0.000 0.435 40 A N 1.077 123.858 122.820 -0.065 0.000 1.917 40 A HA -0.111 4.515 4.320 0.509 0.000 0.219 40 A C 2.587 180.166 177.584 -0.009 0.000 1.182 40 A CA 1.741 53.736 52.037 -0.069 0.000 0.633 40 A CB -1.132 17.787 19.000 -0.136 0.000 0.819 40 A HN 0.374 nan 8.150 nan 0.000 0.448 41 V N 0.111 120.054 119.914 0.049 0.000 2.343 41 V HA -0.286 4.139 4.120 0.509 0.000 0.247 41 V C 2.416 178.621 176.094 0.185 0.000 1.051 41 V CA 2.342 64.756 62.300 0.191 0.000 1.036 41 V CB -0.729 31.254 31.823 0.268 0.000 0.654 41 V HN 0.540 nan 8.190 nan 0.000 0.451 42 K N 0.270 120.755 120.400 0.142 0.000 2.097 42 K HA -0.109 4.516 4.320 0.509 0.000 0.206 42 K C 2.289 178.870 176.600 -0.032 0.000 1.049 42 K CA 1.442 57.747 56.287 0.030 0.000 0.933 42 K CB -0.362 32.125 32.500 -0.022 0.000 0.717 42 K HN 0.493 nan 8.250 nan 0.000 0.442 43 A N 1.279 124.079 122.820 -0.033 0.000 1.929 43 A HA -0.087 4.539 4.320 0.509 0.000 0.216 43 A C 2.068 179.597 177.584 -0.092 0.000 1.176 43 A CA 1.032 53.033 52.037 -0.059 0.000 0.628 43 A CB -0.394 18.575 19.000 -0.053 0.000 0.816 43 A HN 0.138 nan 8.150 nan 0.000 0.444 44 I N -0.791 119.716 120.570 -0.104 0.000 2.202 44 I HA -0.193 4.282 4.170 0.509 0.000 0.242 44 I C 2.834 178.709 176.117 -0.404 0.000 1.091 44 I CA 1.415 62.593 61.300 -0.203 0.000 1.368 44 I CB -0.267 37.642 38.000 -0.151 0.000 1.058 44 I HN 0.416 nan 8.210 nan 0.000 0.410 45 S N -0.006 115.437 115.700 -0.428 0.000 2.374 45 S HA -0.261 4.514 4.470 0.509 0.000 0.227 45 S C 2.274 176.731 174.600 -0.238 0.000 1.037 45 S CA 2.189 60.121 58.200 -0.446 0.000 1.024 45 S CB -0.369 62.790 63.200 -0.067 0.000 0.861 45 S HN 0.456 nan 8.310 nan 0.000 0.456 46 S N 0.405 116.011 115.700 -0.155 0.000 2.368 46 S HA 0.027 4.802 4.470 0.509 0.000 0.225 46 S C 2.047 176.586 174.600 -0.101 0.000 1.030 46 S CA 1.385 59.522 58.200 -0.104 0.000 0.999 46 S CB -0.731 62.422 63.200 -0.079 0.000 0.844 46 S HN 0.726 nan 8.310 nan 0.000 0.459 47 A N 0.644 123.390 122.820 -0.123 0.000 1.897 47 A HA 0.070 4.695 4.320 0.509 0.000 0.215 47 A C 2.279 179.801 177.584 -0.104 0.000 1.181 47 A CA 1.470 53.450 52.037 -0.096 0.000 0.620 47 A CB -0.875 18.070 19.000 -0.091 0.000 0.821 47 A HN 0.442 nan 8.150 nan 0.000 0.443 48 V N -0.132 119.676 119.914 -0.177 0.000 2.490 48 V HA -0.199 4.227 4.120 0.509 0.000 0.250 48 V C 2.351 178.394 176.094 -0.085 0.000 1.061 48 V CA 2.085 64.292 62.300 -0.154 0.000 1.064 48 V CB -0.790 30.864 31.823 -0.283 0.000 0.670 48 V HN 0.433 nan 8.190 nan 0.000 0.461 49 R N -0.360 120.090 120.500 -0.084 0.000 2.319 49 R HA 0.144 4.789 4.340 0.509 0.000 0.204 49 R C 0.407 176.686 176.300 -0.035 0.000 0.954 49 R CA -0.068 56.005 56.100 -0.045 0.000 1.066 49 R CB -0.284 29.991 30.300 -0.041 0.000 0.991 49 R HN 0.250 nan 8.270 nan 0.000 0.486 50 K N -1.184 119.195 120.400 -0.034 0.000 3.241 50 K HA -0.188 4.438 4.320 0.509 0.000 0.270 50 K C 0.637 177.230 176.600 -0.011 0.000 1.118 50 K CA 0.663 56.940 56.287 -0.017 0.000 0.792 50 K CB -2.139 30.349 32.500 -0.020 0.000 1.283 50 K HN 0.235 nan 8.250 nan 0.000 0.480 51 A N 0.089 122.899 122.820 -0.016 0.000 2.067 51 A HA -0.157 4.468 4.320 0.509 0.000 0.218 51 A C 1.713 179.311 177.584 0.022 0.000 1.395 51 A CA 2.115 54.148 52.037 -0.007 0.000 0.821 51 A CB -0.769 18.223 19.000 -0.014 0.000 0.822 51 A HN 0.871 nan 8.150 nan 0.000 0.502 52 G N -1.402 107.429 108.800 0.052 0.000 3.959 52 G HA2 0.406 4.672 3.960 0.509 0.000 0.298 52 G HA3 0.406 4.672 3.960 0.509 0.000 0.298 52 G C 0.783 175.763 174.900 0.133 0.000 1.211 52 G CA 0.316 45.489 45.100 0.121 0.000 1.001 52 G HN 0.600 nan 8.290 nan 0.000 0.561 53 I N 0.299 120.917 120.570 0.079 0.000 2.502 53 I HA -0.238 4.238 4.170 0.509 0.000 0.258 53 I C 2.590 178.790 176.117 0.139 0.000 1.172 53 I CA 1.298 62.664 61.300 0.110 0.000 1.430 53 I CB 0.253 38.274 38.000 0.035 0.000 1.086 53 I HN 0.313 nan 8.210 nan 0.000 0.440 54 A N -0.151 122.688 122.820 0.032 0.000 2.019 54 A HA -0.238 4.387 4.320 0.509 0.000 0.219 54 A C 2.072 179.645 177.584 -0.018 0.000 1.164 54 A CA 1.417 53.433 52.037 -0.035 0.000 0.644 54 A CB -0.839 18.072 19.000 -0.148 0.000 0.805 54 A HN 0.571 nan 8.150 nan 0.000 0.449 55 H N -0.895 118.225 119.070 0.083 0.000 2.395 55 H HA -0.009 4.852 4.556 0.509 0.000 0.299 55 H C 1.808 177.178 175.328 0.071 0.000 1.070 55 H CA 1.516 57.602 56.048 0.062 0.000 1.356 55 H CB -0.060 29.722 29.762 0.032 0.000 1.401 55 H HN 0.382 nan 8.280 nan 0.000 0.524 56 L N -0.131 121.222 121.223 0.217 0.000 2.191 56 L HA -0.168 4.477 4.340 0.509 0.000 0.212 56 L C 1.060 177.905 176.870 -0.042 0.000 1.103 56 L CA 1.212 56.106 54.840 0.091 0.000 0.769 56 L CB -0.497 41.623 42.059 0.101 0.000 0.908 56 L HN 0.204 nan 8.230 nan 0.000 0.438 57 Y N -0.108 120.197 120.300 0.009 0.000 2.718 57 Y HA 0.438 5.293 4.550 0.509 0.000 0.322 57 Y C 1.536 177.429 175.900 -0.012 0.000 1.122 57 Y CA -0.460 57.637 58.100 -0.006 0.000 1.348 57 Y CB -0.430 38.020 38.460 -0.016 0.000 1.174 57 Y HN 0.142 nan 8.280 nan 0.000 0.523 58 G N 1.084 109.926 108.800 0.069 0.000 2.338 58 G HA2 -0.332 3.933 3.960 0.509 0.000 0.296 58 G HA3 -0.332 3.933 3.960 0.509 0.000 0.296 58 G C 1.108 176.027 174.900 0.032 0.000 1.040 58 G CA 0.655 45.782 45.100 0.045 0.000 1.004 58 G HN 0.647 nan 8.290 nan 0.000 0.509 59 I N -1.114 119.454 120.570 -0.002 0.000 2.676 59 I HA 0.159 4.634 4.170 0.509 0.000 0.259 59 I C 2.213 178.312 176.117 -0.031 0.000 1.194 59 I CA 1.779 63.040 61.300 -0.066 0.000 1.473 59 I CB 0.046 37.909 38.000 -0.228 0.000 1.096 59 I HN 0.445 nan 8.210 nan 0.000 0.443 60 A N -0.904 121.935 122.820 0.031 0.000 2.469 60 A HA 0.536 5.162 4.320 0.509 0.000 0.245 60 A C 1.197 178.812 177.584 0.051 0.000 1.221 60 A CA 0.526 52.601 52.037 0.065 0.000 0.946 60 A CB 0.444 19.534 19.000 0.149 0.000 1.049 60 A HN 0.496 nan 8.150 nan 0.000 0.529 61 G N -0.497 108.329 108.800 0.042 0.000 3.826 61 G HA2 0.025 4.291 3.960 0.509 0.000 0.194 61 G HA3 0.025 4.291 3.960 0.509 0.000 0.194 61 G C 0.563 175.476 174.900 0.021 0.000 2.087 61 G CA 0.500 45.617 45.100 0.028 0.000 1.230 61 G HN 1.331 nan 8.290 nan 0.000 0.393 73 L N 1.817 123.043 121.223 0.004 0.000 2.375 73 L HA 0.161 4.806 4.340 0.509 0.000 0.215 73 L C 1.558 178.431 176.870 0.005 0.000 1.108 73 L CA 1.661 56.501 54.840 -0.000 0.000 0.830 73 L CB -0.001 42.057 42.059 -0.002 0.000 0.959 73 L HN 0.217 nan 8.230 nan 0.000 0.457 74 D N -0.908 119.498 120.400 0.011 0.000 2.117 74 D HA -0.134 4.812 4.640 0.509 0.000 0.198 74 D C 2.093 178.404 176.300 0.018 0.000 0.982 74 D CA 1.442 55.451 54.000 0.016 0.000 0.828 74 D CB 0.423 41.229 40.800 0.009 0.000 0.967 74 D HN 0.232 nan 8.370 nan 0.000 0.464 75 V N 1.352 121.273 119.914 0.011 0.000 2.270 75 V HA -0.216 4.209 4.120 0.509 0.000 0.245 75 V C 2.632 178.735 176.094 0.015 0.000 1.043 75 V CA 1.162 63.469 62.300 0.012 0.000 1.014 75 V CB -0.603 31.224 31.823 0.006 0.000 0.645 75 V HN 0.185 nan 8.190 nan 0.000 0.447 76 L N 0.665 121.891 121.223 0.005 0.000 2.013 76 L HA -0.199 4.446 4.340 0.509 0.000 0.212 76 L C 2.472 179.342 176.870 0.001 0.000 1.073 76 L CA 2.434 57.273 54.840 -0.003 0.000 0.753 76 L CB -0.959 41.091 42.059 -0.014 0.000 0.890 76 L HN 0.332 nan 8.230 nan 0.000 0.432 77 S N -0.197 115.508 115.700 0.010 0.000 2.359 77 S HA -0.224 4.552 4.470 0.509 0.000 0.224 77 S C 1.825 176.459 174.600 0.057 0.000 1.035 77 S CA 1.568 59.783 58.200 0.025 0.000 1.018 77 S CB -0.742 62.487 63.200 0.048 0.000 0.876 77 S HN 0.637 nan 8.310 nan 0.000 0.448 78 N N 1.481 120.235 118.700 0.089 0.000 2.084 78 N HA -0.130 4.916 4.740 0.509 0.000 0.190 78 N C 1.211 176.785 175.510 0.107 0.000 1.030 78 N CA 1.580 54.726 53.050 0.161 0.000 0.849 78 N CB -0.277 38.278 38.487 0.114 0.000 1.012 78 N HN 0.231 nan 8.380 nan 0.000 0.423 79 D N 0.055 120.484 120.400 0.049 0.000 2.117 79 D HA -0.124 4.822 4.640 0.509 0.000 0.197 79 D C 2.047 178.338 176.300 -0.016 0.000 0.987 79 D CA 0.658 54.669 54.000 0.019 0.000 0.829 79 D CB -0.288 40.515 40.800 0.006 0.000 0.961 79 D HN 0.327 nan 8.370 nan 0.000 0.460 80 L N 0.500 121.706 121.223 -0.028 0.000 1.970 80 L HA -0.183 4.463 4.340 0.509 0.000 0.212 80 L C 2.669 179.472 176.870 -0.111 0.000 1.071 80 L CA 0.907 55.711 54.840 -0.062 0.000 0.751 80 L CB -0.569 41.456 42.059 -0.055 0.000 0.889 80 L HN -0.062 nan 8.230 nan 0.000 0.432 81 V N -0.786 119.037 119.914 -0.151 0.000 2.295 81 V HA -0.345 4.080 4.120 0.509 0.000 0.246 81 V C 2.425 178.317 176.094 -0.337 0.000 1.049 81 V CA 1.973 64.064 62.300 -0.348 0.000 1.024 81 V CB -0.445 31.000 31.823 -0.630 0.000 0.648 81 V HN 0.364 nan 8.190 nan 0.000 0.447 82 M N 0.926 120.444 119.600 -0.138 0.000 2.084 82 M HA -0.199 4.587 4.480 0.509 0.000 0.259 82 M C 2.016 178.283 176.300 -0.056 0.000 1.072 82 M CA 2.530 57.829 55.300 -0.001 0.000 1.107 82 M CB -0.869 31.796 32.600 0.109 0.000 1.299 82 M HN 0.442 nan 8.290 nan 0.000 0.413 83 N N -0.774 117.891 118.700 -0.059 0.000 2.043 83 N HA -0.171 4.875 4.740 0.509 0.000 0.193 83 N C 1.545 176.984 175.510 -0.118 0.000 1.037 83 N CA 1.908 54.913 53.050 -0.074 0.000 0.851 83 N CB -0.105 38.344 38.487 -0.062 0.000 1.027 83 N HN 0.245 nan 8.380 nan 0.000 0.422 84 M N 0.051 119.569 119.600 -0.137 0.000 2.202 84 M HA -0.088 4.697 4.480 0.509 0.000 0.262 84 M C 1.906 178.094 176.300 -0.187 0.000 1.063 84 M CA 1.074 56.277 55.300 -0.161 0.000 1.097 84 M CB -0.956 31.546 32.600 -0.164 0.000 1.382 84 M HN 0.307 nan 8.290 nan 0.000 0.413 85 L N -0.888 120.220 121.223 -0.193 0.000 2.131 85 L HA -0.172 4.474 4.340 0.509 0.000 0.206 85 L C 2.361 179.151 176.870 -0.134 0.000 1.087 85 L CA 0.853 55.588 54.840 -0.175 0.000 0.767 85 L CB -0.360 41.587 42.059 -0.188 0.000 0.917 85 L HN 0.263 nan 8.230 nan 0.000 0.441 86 K N -0.246 120.083 120.400 -0.118 0.000 2.057 86 K HA -0.095 4.530 4.320 0.509 0.000 0.207 86 K C 2.114 178.564 176.600 -0.250 0.000 1.049 86 K CA 1.536 57.758 56.287 -0.108 0.000 0.931 86 K CB -0.115 32.344 32.500 -0.068 0.000 0.714 86 K HN 0.144 nan 8.250 nan 0.000 0.440 87 S N 0.920 116.441 115.700 -0.300 0.000 2.474 87 S HA -0.103 4.673 4.470 0.509 0.000 0.235 87 S C 1.963 176.176 174.600 -0.645 0.000 0.997 87 S CA 1.341 59.251 58.200 -0.483 0.000 0.949 87 S CB -0.179 62.843 63.200 -0.296 0.000 0.766 87 S HN 0.413 nan 8.310 nan 0.000 0.517 88 S N 0.904 116.372 115.700 -0.386 0.000 2.461 88 S HA 0.070 4.845 4.470 0.509 0.000 0.228 88 S C 0.786 175.330 174.600 -0.093 0.000 1.005 88 S CA 0.087 58.146 58.200 -0.235 0.000 0.942 88 S CB -0.906 62.218 63.200 -0.127 0.000 0.776 88 S HN 0.523 nan 8.310 nan 0.000 0.514 89 F N -0.273 119.680 119.950 0.005 0.000 3.043 89 F HA -0.256 4.576 4.527 0.509 0.000 0.290 89 F C 1.120 176.944 175.800 0.040 0.000 0.844 89 F CA 0.184 58.194 58.000 0.018 0.000 1.184 89 F CB -1.573 37.433 39.000 0.010 0.000 1.246 89 F HN 0.458 nan 8.300 nan 0.000 0.536 90 A N -0.954 121.979 122.820 0.189 0.000 2.551 90 A HA 0.409 5.034 4.320 0.509 0.000 0.252 90 A C 0.715 178.440 177.584 0.234 0.000 1.199 90 A CA 0.702 52.872 52.037 0.222 0.000 0.972 90 A CB 0.285 19.401 19.000 0.193 0.000 1.153 90 A HN 0.286 nan 8.150 nan 0.000 0.559 91 T N -3.303 111.342 114.554 0.151 0.000 2.912 91 T HA 0.491 5.146 4.350 0.509 0.000 0.288 91 T C 0.625 175.393 174.700 0.113 0.000 1.030 91 T CA -0.065 62.117 62.100 0.137 0.000 1.020 91 T CB 1.459 70.380 68.868 0.089 0.000 1.056 91 T HN 0.751 nan 8.240 nan 0.000 0.480 92 C N 0.325 119.688 119.300 0.106 0.000 3.060 92 C HA 0.624 5.390 4.460 0.509 0.000 0.548 92 C C -0.047 174.993 174.990 0.082 0.000 1.317 92 C CA -0.302 58.766 59.018 0.082 0.000 2.592 92 C CB -0.424 27.352 27.740 0.060 0.000 3.519 92 C HN 0.668 nan 8.230 nan 0.000 0.524 93 V N 2.493 122.466 119.914 0.099 0.000 2.531 93 V HA 0.608 5.033 4.120 0.509 0.000 0.301 93 V C -0.921 175.255 176.094 0.137 0.000 1.034 93 V CA -0.147 62.214 62.300 0.101 0.000 0.865 93 V CB 1.654 33.529 31.823 0.086 0.000 0.995 93 V HN 0.427 nan 8.190 nan 0.000 0.424 94 L N 4.956 126.264 121.223 0.142 0.000 2.381 94 L HA 0.710 5.356 4.340 0.509 0.000 0.274 94 L C -0.737 176.213 176.870 0.134 0.000 0.988 94 L CA -0.717 54.242 54.840 0.199 0.000 0.824 94 L CB 2.212 44.425 42.059 0.257 0.000 1.263 94 L HN 0.358 nan 8.230 nan 0.000 0.410 95 V N 1.865 121.838 119.914 0.099 0.000 2.513 95 V HA 0.658 5.084 4.120 0.509 0.000 0.299 95 V C -0.286 175.602 176.094 -0.343 0.000 1.035 95 V CA -0.266 62.023 62.300 -0.018 0.000 0.889 95 V CB 2.081 33.954 31.823 0.084 0.000 0.988 95 V HN 0.795 nan 8.190 nan 0.000 0.440 96 S N 2.298 117.719 115.700 -0.464 0.000 2.540 96 S HA 0.323 5.098 4.470 0.509 0.000 0.275 96 S C 0.671 174.863 174.600 -0.680 0.000 1.123 96 S CA -0.354 57.265 58.200 -0.968 0.000 0.907 96 S CB 1.894 64.441 63.200 -1.088 0.000 1.081 96 S HN 0.922 nan 8.310 nan 0.000 0.476 97 E N 1.928 121.451 120.200 -1.129 0.000 2.273 97 E HA -0.170 4.485 4.350 0.509 0.000 0.198 97 E C 0.645 177.028 176.600 -0.363 0.000 1.002 97 E CA 1.391 57.316 56.400 -0.792 0.000 0.828 97 E CB 0.082 29.381 29.700 -0.668 0.000 0.747 97 E HN 0.641 nan 8.360 nan 0.000 0.491 98 E N 0.664 120.679 120.200 -0.309 0.000 2.478 98 E HA 0.025 4.681 4.350 0.509 0.000 0.194 98 E C -0.446 176.089 176.600 -0.108 0.000 1.045 98 E CA 0.356 56.657 56.400 -0.165 0.000 0.868 98 E CB 0.285 29.926 29.700 -0.099 0.000 0.885 98 E HN 0.280 nan 8.360 nan 0.000 0.505 99 D N 0.681 121.028 120.400 -0.088 0.000 2.492 99 D HA 0.079 5.024 4.640 0.509 0.000 0.248 99 D C 0.811 177.175 176.300 0.107 0.000 1.101 99 D CA -0.286 53.716 54.000 0.003 0.000 0.840 99 D CB 2.140 42.950 40.800 0.016 0.000 1.209 99 D HN -0.144 nan 8.370 nan 0.000 0.524 100 K N 1.320 121.752 120.400 0.052 0.000 2.173 100 K HA -0.152 4.474 4.320 0.509 0.000 0.207 100 K C 0.220 176.750 176.600 -0.117 0.000 1.046 100 K CA 1.303 57.602 56.287 0.019 0.000 0.929 100 K CB 0.259 32.669 32.500 -0.149 0.000 0.720 100 K HN 0.472 nan 8.250 nan 0.000 0.453 101 H N -1.551 117.592 119.070 0.121 0.000 2.731 101 H HA 0.378 5.239 4.556 0.509 0.000 0.368 101 H C -0.686 174.655 175.328 0.022 0.000 1.168 101 H CA -0.529 55.546 56.048 0.046 0.000 1.181 101 H CB 1.746 31.529 29.762 0.034 0.000 1.743 101 H HN 0.200 nan 8.280 nan 0.000 0.547 102 A N 1.836 124.740 122.820 0.139 0.000 2.448 102 A HA 0.269 4.894 4.320 0.509 0.000 0.239 102 A C -0.040 177.601 177.584 0.096 0.000 1.080 102 A CA -0.120 51.966 52.037 0.081 0.000 0.779 102 A CB -0.021 19.015 19.000 0.061 0.000 1.026 102 A HN 0.391 nan 8.150 nan 0.000 0.499 103 I N 2.100 122.722 120.570 0.086 0.000 2.354 103 I HA 0.261 4.736 4.170 0.509 0.000 0.292 103 I C -0.299 175.862 176.117 0.074 0.000 0.989 103 I CA -0.904 60.445 61.300 0.082 0.000 1.188 103 I CB 1.174 39.230 38.000 0.093 0.000 1.342 103 I HN 0.311 nan 8.210 nan 0.000 0.457 104 I N 6.970 127.575 120.570 0.057 0.000 2.297 104 I HA 0.210 4.685 4.170 0.509 0.000 0.291 104 I C 0.435 176.583 176.117 0.052 0.000 1.033 104 I CA -0.676 60.655 61.300 0.051 0.000 1.253 104 I CB 1.018 39.039 38.000 0.035 0.000 1.396 104 I HN 0.099 nan 8.210 nan 0.000 0.476 105 V N 6.892 126.843 119.914 0.061 0.000 2.720 105 V HA -0.094 4.331 4.120 0.509 0.000 0.307 105 V C 1.079 177.208 176.094 0.059 0.000 1.071 105 V CA -0.219 62.117 62.300 0.061 0.000 1.199 105 V CB -0.178 31.689 31.823 0.073 0.000 0.900 105 V HN 0.680 nan 8.190 nan 0.000 0.494 106 E N 6.193 126.429 120.200 0.060 0.000 2.442 106 E HA -0.018 4.638 4.350 0.509 0.000 0.262 106 E C -1.585 175.057 176.600 0.070 0.000 1.004 106 E CA -0.968 55.467 56.400 0.059 0.000 0.928 106 E CB 0.210 29.948 29.700 0.063 0.000 0.937 106 E HN 0.483 nan 8.360 nan 0.000 0.446 107 P HA -0.234 nan 4.420 nan 0.000 0.216 107 P C 0.455 177.785 177.300 0.049 0.000 1.157 107 P CA 1.480 64.605 63.100 0.042 0.000 0.880 107 P CB 0.215 31.930 31.700 0.026 0.000 0.791 108 E N -0.651 119.584 120.200 0.059 0.000 2.268 108 E HA -0.114 4.542 4.350 0.509 0.000 0.195 108 E C 1.278 177.949 176.600 0.118 0.000 0.995 108 E CA 1.005 57.433 56.400 0.046 0.000 0.836 108 E CB -0.519 29.211 29.700 0.050 0.000 0.763 108 E HN 0.319 nan 8.360 nan 0.000 0.491 109 K N 0.390 120.940 120.400 0.250 0.000 2.397 109 K HA 0.194 4.820 4.320 0.509 0.000 0.202 109 K C -0.053 176.747 176.600 0.333 0.000 1.022 109 K CA -0.215 56.371 56.287 0.500 0.000 1.141 109 K CB 0.512 33.187 32.500 0.292 0.000 0.857 109 K HN -0.055 nan 8.250 nan 0.000 0.514 110 R N 0.643 121.252 120.500 0.183 0.000 2.438 110 R HA 0.220 4.866 4.340 0.509 0.000 0.287 110 R C 0.392 176.763 176.300 0.119 0.000 1.077 110 R CA -0.132 56.043 56.100 0.124 0.000 1.034 110 R CB 1.104 31.445 30.300 0.069 0.000 0.993 110 R HN 0.121 nan 8.270 nan 0.000 0.459 111 G N 0.359 109.225 108.800 0.110 0.000 2.816 111 G HA2 0.214 4.479 3.960 0.509 0.000 0.288 111 G HA3 0.214 4.479 3.960 0.509 0.000 0.288 111 G C -0.110 174.803 174.900 0.022 0.000 1.334 111 G CA -0.770 44.387 45.100 0.096 0.000 0.978 111 G HN 0.642 nan 8.290 nan 0.000 0.493 112 K N -1.184 119.162 120.400 -0.089 0.000 2.487 112 K HA 0.149 4.775 4.320 0.509 0.000 0.192 112 K C -0.694 175.691 176.600 -0.358 0.000 1.027 112 K CA 0.271 56.405 56.287 -0.254 0.000 1.054 112 K CB -0.043 32.226 32.500 -0.385 0.000 0.824 112 K HN 0.344 nan 8.250 nan 0.000 0.510 113 Y N 0.686 121.017 120.300 0.051 0.000 2.420 113 Y HA 0.362 5.219 4.550 0.511 0.000 0.334 113 Y C -0.076 175.872 175.900 0.080 0.000 1.094 113 Y CA -1.296 56.841 58.100 0.061 0.000 1.126 113 Y CB 1.869 40.351 38.460 0.037 0.000 1.217 113 Y HN -0.312 nan 8.280 nan 0.000 0.462 114 V N 4.071 124.155 119.914 0.284 0.000 2.417 114 V HA 0.506 4.931 4.120 0.509 0.000 0.291 114 V C -0.662 175.597 176.094 0.273 0.000 1.024 114 V CA -0.812 61.635 62.300 0.246 0.000 0.861 114 V CB 1.459 33.425 31.823 0.238 0.000 0.985 114 V HN 0.525 nan 8.190 nan 0.000 0.436 115 V N 3.837 123.897 119.914 0.244 0.000 2.540 115 V HA 0.466 4.891 4.120 0.509 0.000 0.302 115 V C -0.316 175.986 176.094 0.345 0.000 1.035 115 V CA -0.487 61.963 62.300 0.250 0.000 0.873 115 V CB 1.912 33.843 31.823 0.180 0.000 0.992 115 V HN 0.951 nan 8.190 nan 0.000 0.428 116 C N 5.862 125.368 119.300 0.343 0.000 2.379 116 C HA 0.910 5.676 4.460 0.509 0.000 0.323 116 C C -0.388 174.859 174.990 0.429 0.000 1.262 116 C CA -0.787 58.437 59.018 0.344 0.000 1.581 116 C CB 0.034 27.992 27.740 0.363 0.000 2.221 116 C HN 0.855 nan 8.230 nan 0.000 0.497 117 F N 0.449 120.490 119.950 0.151 0.000 2.668 117 F HA 0.630 5.458 4.527 0.501 0.000 0.309 117 F C -1.142 174.611 175.800 -0.079 0.000 1.117 117 F CA -1.007 57.060 58.000 0.111 0.000 0.951 117 F CB 1.083 40.143 39.000 0.100 0.000 1.323 117 F HN 0.319 nan 8.300 nan 0.000 0.451 118 D N 3.710 124.217 120.400 0.178 0.000 2.464 118 D HA 0.337 5.282 4.640 0.509 0.000 0.243 118 D C -1.762 174.672 176.300 0.224 0.000 1.104 118 D CA -2.453 51.554 54.000 0.012 0.000 0.883 118 D CB 1.895 42.757 40.800 0.103 0.000 1.050 118 D HN 0.307 nan 8.370 nan 0.000 0.524 119 P HA -0.140 nan 4.420 nan 0.000 0.216 119 P C 0.298 177.719 177.300 0.202 0.000 1.157 119 P CA 0.635 63.915 63.100 0.301 0.000 0.880 119 P CB 0.814 32.673 31.700 0.265 0.000 0.791 120 L N -0.854 120.454 121.223 0.140 0.000 2.516 120 L HA 0.483 5.128 4.340 0.509 0.000 0.267 120 L C -1.598 175.326 176.870 0.089 0.000 0.957 120 L CA -0.782 54.141 54.840 0.138 0.000 0.860 120 L CB 2.170 44.293 42.059 0.106 0.000 1.265 120 L HN -0.286 nan 8.230 nan 0.000 0.403 121 D N 2.918 123.370 120.400 0.087 0.000 2.256 121 D HA 0.654 5.600 4.640 0.509 0.000 0.246 121 D C 0.838 177.156 176.300 0.030 0.000 1.042 121 D CA 0.676 54.703 54.000 0.046 0.000 0.841 121 D CB 1.707 42.523 40.800 0.026 0.000 1.223 121 D HN 0.931 nan 8.370 nan 0.000 0.470 122 G N 1.985 110.795 108.800 0.017 0.000 2.143 122 G HA2 -0.333 3.933 3.960 0.509 0.000 0.249 122 G HA3 -0.333 3.933 3.960 0.509 0.000 0.249 122 G C 1.234 176.149 174.900 0.025 0.000 0.981 122 G CA 0.591 45.696 45.100 0.009 0.000 0.665 122 G HN 0.484 nan 8.290 nan 0.000 0.528 123 S N 0.902 116.622 115.700 0.033 0.000 2.365 123 S HA -0.205 4.570 4.470 0.509 0.000 0.225 123 S C 2.711 177.328 174.600 0.028 0.000 1.039 123 S CA 2.500 60.721 58.200 0.035 0.000 1.033 123 S CB -0.542 62.677 63.200 0.032 0.000 0.887 123 S HN 1.622 nan 8.310 nan 0.000 0.447 124 S N 2.438 118.154 115.700 0.027 0.000 2.402 124 S HA -0.147 4.629 4.470 0.509 0.000 0.233 124 S C 1.109 175.726 174.600 0.029 0.000 1.030 124 S CA 1.504 59.721 58.200 0.028 0.000 1.003 124 S CB -0.606 62.614 63.200 0.032 0.000 0.813 124 S HN 0.490 nan 8.310 nan 0.000 0.477 125 N N 0.693 119.409 118.700 0.027 0.000 2.313 125 N HA 0.380 5.425 4.740 0.509 0.000 0.207 125 N C 0.777 176.300 175.510 0.022 0.000 1.141 125 N CA 0.030 53.094 53.050 0.024 0.000 0.830 125 N CB -0.064 38.433 38.487 0.016 0.000 1.008 125 N HN 0.507 nan 8.380 nan 0.000 0.481 126 I N -0.284 120.301 120.570 0.025 0.000 3.564 126 I HA -0.073 4.402 4.170 0.509 0.000 0.294 126 I C 0.293 176.423 176.117 0.023 0.000 1.289 126 I CA 0.639 61.954 61.300 0.025 0.000 1.325 126 I CB 0.238 38.255 38.000 0.028 0.000 1.039 126 I HN 0.040 nan 8.210 nan 0.000 0.474 127 D N 0.144 120.558 120.400 0.024 0.000 2.183 127 D HA -0.148 4.797 4.640 0.509 0.000 0.203 127 D C 1.851 178.163 176.300 0.020 0.000 0.969 127 D CA 1.143 55.158 54.000 0.024 0.000 0.842 127 D CB -0.058 40.758 40.800 0.026 0.000 0.957 127 D HN 0.551 nan 8.370 nan 0.000 0.484 128 C N -0.179 119.132 119.300 0.019 0.000 2.525 128 C HA 0.467 5.232 4.460 0.509 0.000 0.313 128 C C 0.822 175.820 174.990 0.013 0.000 1.311 128 C CA -0.889 58.138 59.018 0.015 0.000 1.725 128 C CB -1.667 26.083 27.740 0.016 0.000 1.926 128 C HN 0.316 nan 8.230 nan 0.000 0.595 129 L N -0.414 120.817 121.223 0.015 0.000 3.739 129 L HA -0.158 4.488 4.340 0.509 0.000 0.442 129 L C 0.433 177.314 176.870 0.018 0.000 1.241 129 L CA 0.233 55.083 54.840 0.016 0.000 0.819 129 L CB -1.918 40.147 42.059 0.010 0.000 1.679 129 L HN 0.545 nan 8.230 nan 0.000 0.889 130 V N 0.321 120.245 119.914 0.017 0.000 2.732 130 V HA 0.368 4.793 4.120 0.509 0.000 0.297 130 V C 1.197 177.303 176.094 0.020 0.000 1.060 130 V CA 0.183 62.489 62.300 0.010 0.000 1.038 130 V CB 1.923 33.743 31.823 -0.004 0.000 1.003 130 V HN 0.400 nan 8.190 nan 0.000 0.481 131 S N 5.120 120.828 115.700 0.014 0.000 2.563 131 S HA 0.276 5.052 4.470 0.509 0.000 0.294 131 S C -0.135 174.481 174.600 0.027 0.000 1.279 131 S CA 0.171 58.386 58.200 0.026 0.000 1.069 131 S CB 0.488 63.686 63.200 -0.002 0.000 0.828 131 S HN 1.147 nan 8.310 nan 0.000 0.497 132 V N 0.146 120.111 119.914 0.086 0.000 3.181 132 V HA 1.112 5.537 4.120 0.509 0.000 0.314 132 V C 0.281 176.434 176.094 0.098 0.000 1.173 132 V CA -0.453 61.910 62.300 0.105 0.000 1.052 132 V CB 1.651 33.575 31.823 0.169 0.000 1.123 132 V HN 1.040 nan 8.190 nan 0.000 0.454 133 G N -0.757 108.096 108.800 0.087 0.000 2.576 133 G HA2 0.590 4.856 3.960 0.509 0.000 0.290 133 G HA3 0.590 4.856 3.960 0.509 0.000 0.290 133 G C -1.244 173.694 174.900 0.063 0.000 1.442 133 G CA -0.308 44.737 45.100 -0.091 0.000 0.792 133 G HN 0.891 nan 8.290 nan 0.000 0.491 134 T N 0.874 115.447 114.554 0.031 0.000 2.807 134 T HA 0.643 5.299 4.350 0.509 0.000 0.279 134 T C -0.035 174.782 174.700 0.195 0.000 0.993 134 T CA -0.118 62.093 62.100 0.185 0.000 0.970 134 T CB 1.040 70.067 68.868 0.264 0.000 0.950 134 T HN 0.416 nan 8.240 nan 0.000 0.441 135 I N 3.875 124.574 120.570 0.215 0.000 2.648 135 I HA 0.755 5.231 4.170 0.509 0.000 0.304 135 I C -0.849 175.445 176.117 0.294 0.000 1.009 135 I CA -1.177 60.223 61.300 0.167 0.000 1.114 135 I CB 1.687 39.753 38.000 0.110 0.000 1.293 135 I HN 0.666 nan 8.210 nan 0.000 0.449 136 F N 1.943 121.969 119.950 0.125 0.000 2.678 136 F HA 0.859 5.723 4.527 0.561 0.000 0.308 136 F C -0.756 175.050 175.800 0.009 0.000 1.118 136 F CA -0.901 57.163 58.000 0.107 0.000 0.959 136 F CB 1.288 40.314 39.000 0.043 0.000 1.305 136 F HN 0.436 nan 8.300 nan 0.000 0.443 137 G N 2.345 111.274 108.800 0.214 0.000 2.662 137 G HA2 0.686 4.951 3.960 0.509 0.000 0.302 137 G HA3 0.686 4.951 3.960 0.509 0.000 0.302 137 G C -1.958 172.858 174.900 -0.140 0.000 1.389 137 G CA -0.956 44.086 45.100 -0.098 0.000 0.998 137 G HN 0.807 nan 8.290 nan 0.000 0.502 138 I N 1.830 122.218 120.570 -0.305 0.000 2.410 138 I HA 0.368 4.844 4.170 0.509 0.000 0.286 138 I C -1.020 174.920 176.117 -0.294 0.000 1.009 138 I CA -0.723 60.453 61.300 -0.206 0.000 1.111 138 I CB 1.531 39.455 38.000 -0.127 0.000 1.262 138 I HN 0.370 nan 8.210 nan 0.000 0.443 139 Y N 4.070 124.442 120.300 0.121 0.000 2.528 139 Y HA 0.605 5.472 4.550 0.529 0.000 0.335 139 Y C 0.206 176.228 175.900 0.203 0.000 1.093 139 Y CA -1.016 57.156 58.100 0.120 0.000 1.134 139 Y CB 1.297 39.805 38.460 0.080 0.000 1.253 139 Y HN 0.441 nan 8.280 nan 0.000 0.478 140 R N 1.916 122.605 120.500 0.315 0.000 2.312 140 R HA 0.276 4.922 4.340 0.509 0.000 0.311 140 R C -0.453 175.894 176.300 0.078 0.000 1.004 140 R CA -0.772 55.408 56.100 0.134 0.000 0.902 140 R CB 0.688 31.026 30.300 0.064 0.000 1.073 140 R HN 0.691 nan 8.270 nan 0.000 0.457 141 K N 3.270 123.677 120.400 0.011 0.000 2.524 141 K HA -0.101 4.524 4.320 0.509 0.000 0.279 141 K C -0.118 176.478 176.600 -0.007 0.000 0.993 141 K CA 0.323 56.616 56.287 0.011 0.000 1.030 141 K CB 0.760 33.253 32.500 -0.011 0.000 0.891 141 K HN 0.475 nan 8.250 nan 0.000 0.488 142 K N 1.443 121.841 120.400 -0.003 0.000 2.167 142 K HA 0.043 4.668 4.320 0.509 0.000 0.214 142 K C -0.067 176.526 176.600 -0.011 0.000 1.024 142 K CA 0.841 57.124 56.287 -0.008 0.000 0.951 142 K CB -0.224 32.270 32.500 -0.010 0.000 0.907 142 K HN 0.785 nan 8.250 nan 0.000 0.459 143 S N 0.557 116.251 115.700 -0.011 0.000 2.560 143 S HA -0.005 4.770 4.470 0.509 0.000 0.284 143 S C 0.622 175.216 174.600 -0.010 0.000 1.327 143 S CA 0.103 58.297 58.200 -0.010 0.000 1.055 143 S CB 0.856 64.051 63.200 -0.010 0.000 0.868 143 S HN 0.387 nan 8.310 nan 0.000 0.506 144 T N -0.282 114.266 114.554 -0.010 0.000 3.272 144 T HA 0.130 4.785 4.350 0.509 0.000 0.250 144 T C 0.151 174.847 174.700 -0.007 0.000 1.082 144 T CA -0.404 61.690 62.100 -0.010 0.000 0.968 144 T CB -0.567 68.295 68.868 -0.011 0.000 1.015 144 T HN 0.614 nan 8.240 nan 0.000 0.563 145 D N 1.918 122.314 120.400 -0.006 0.000 2.356 145 D HA 0.159 5.105 4.640 0.509 0.000 0.258 145 D C 0.399 176.697 176.300 -0.002 0.000 1.279 145 D CA -0.302 53.695 54.000 -0.004 0.000 1.016 145 D CB 0.455 41.253 40.800 -0.004 0.000 1.107 145 D HN 0.246 nan 8.370 nan 0.000 0.544 146 E N 1.054 121.254 120.200 -0.001 0.000 2.360 146 E HA 0.137 4.792 4.350 0.509 0.000 0.269 146 E C -2.258 174.345 176.600 0.006 0.000 1.022 146 E CA -1.484 54.918 56.400 0.002 0.000 0.887 146 E CB 0.552 30.253 29.700 0.002 0.000 0.990 146 E HN 0.034 nan 8.360 nan 0.000 0.426 147 P HA -0.028 nan 4.420 nan 0.000 0.263 147 P C -1.080 176.231 177.300 0.018 0.000 1.195 147 P CA 0.190 63.300 63.100 0.018 0.000 0.762 147 P CB 0.611 32.327 31.700 0.027 0.000 0.799 148 S N 0.643 116.353 115.700 0.017 0.000 2.671 148 S HA 0.220 4.995 4.470 0.509 0.000 0.277 148 S C 1.039 175.651 174.600 0.019 0.000 1.165 148 S CA -0.779 57.429 58.200 0.015 0.000 0.822 148 S CB 1.543 64.746 63.200 0.005 0.000 1.150 148 S HN 0.414 nan 8.310 nan 0.000 0.479 149 E N 0.848 121.060 120.200 0.020 0.000 2.219 149 E HA -0.248 4.407 4.350 0.509 0.000 0.198 149 E C 1.814 178.416 176.600 0.004 0.000 0.998 149 E CA 1.547 57.960 56.400 0.022 0.000 0.818 149 E CB -0.138 29.582 29.700 0.033 0.000 0.741 149 E HN 0.624 nan 8.360 nan 0.000 0.477 150 K N 0.634 121.034 120.400 -0.001 0.000 2.063 150 K HA -0.214 4.411 4.320 0.509 0.000 0.208 150 K C 1.369 177.955 176.600 -0.023 0.000 1.048 150 K CA 1.843 58.122 56.287 -0.013 0.000 0.928 150 K CB -0.107 32.387 32.500 -0.011 0.000 0.713 150 K HN 0.151 nan 8.250 nan 0.000 0.442 151 D N 0.274 120.668 120.400 -0.010 0.000 2.311 151 D HA -0.146 4.800 4.640 0.509 0.000 0.212 151 D C 1.398 177.684 176.300 -0.023 0.000 0.972 151 D CA 1.148 55.142 54.000 -0.010 0.000 0.887 151 D CB 0.145 40.954 40.800 0.016 0.000 0.915 151 D HN 0.430 nan 8.370 nan 0.000 0.497 152 A N 0.167 122.976 122.820 -0.017 0.000 2.218 152 A HA 0.099 4.724 4.320 0.509 0.000 0.209 152 A C 1.741 179.255 177.584 -0.117 0.000 1.168 152 A CA -0.115 51.910 52.037 -0.020 0.000 0.804 152 A CB -0.115 18.908 19.000 0.038 0.000 0.834 152 A HN 0.145 nan 8.150 nan 0.000 0.482 153 L N 0.839 121.991 121.223 -0.118 0.000 2.779 153 L HA 0.094 4.740 4.340 0.509 0.000 0.239 153 L C 0.232 176.986 176.870 -0.192 0.000 1.245 153 L CA -0.151 54.610 54.840 -0.132 0.000 1.064 153 L CB -0.531 41.481 42.059 -0.078 0.000 1.350 153 L HN 0.450 nan 8.230 nan 0.000 0.455 154 Q N 1.672 121.258 119.800 -0.357 0.000 2.306 154 Q HA 0.303 4.948 4.340 0.509 0.000 0.241 154 Q C -2.135 173.639 176.000 -0.377 0.000 0.948 154 Q CA -1.879 53.686 55.803 -0.396 0.000 0.886 154 Q CB 0.895 29.287 28.738 -0.576 0.000 1.227 154 Q HN 0.012 nan 8.270 nan 0.000 0.457 155 P HA 0.010 nan 4.420 nan 0.000 0.278 155 P C 0.235 177.586 177.300 0.086 0.000 1.238 155 P CA -0.071 63.006 63.100 -0.039 0.000 0.794 155 P CB 0.911 32.610 31.700 -0.001 0.000 0.955 156 G N 2.599 111.503 108.800 0.174 0.000 2.549 156 G HA2 -0.290 3.975 3.960 0.509 0.000 0.222 156 G HA3 -0.290 3.975 3.960 0.509 0.000 0.222 156 G C 1.579 176.659 174.900 0.299 0.000 1.100 156 G CA 0.462 45.742 45.100 0.300 0.000 0.739 156 G HN 0.425 nan 8.290 nan 0.000 0.577 157 R N 0.646 121.272 120.500 0.211 0.000 2.235 157 R HA 0.048 4.693 4.340 0.509 0.000 0.213 157 R C 1.477 177.908 176.300 0.220 0.000 1.059 157 R CA 0.728 56.945 56.100 0.195 0.000 0.997 157 R CB -0.223 30.148 30.300 0.118 0.000 0.884 157 R HN 0.242 nan 8.270 nan 0.000 0.462 158 N N -0.178 118.668 118.700 0.244 0.000 2.322 158 N HA 0.044 5.090 4.740 0.509 0.000 0.194 158 N C -0.324 175.399 175.510 0.354 0.000 1.126 158 N CA 0.070 53.273 53.050 0.255 0.000 0.845 158 N CB 0.167 38.755 38.487 0.167 0.000 0.976 158 N HN 0.185 nan 8.380 nan 0.000 0.475 159 L N 0.558 121.939 121.223 0.264 0.000 2.485 159 L HA -0.004 4.641 4.340 0.509 0.000 0.275 159 L C 1.458 178.259 176.870 -0.114 0.000 1.207 159 L CA -0.148 54.598 54.840 -0.155 0.000 0.855 159 L CB 0.929 42.578 42.059 -0.683 0.000 1.114 159 L HN -0.100 nan 8.230 nan 0.000 0.485 160 V N 1.906 121.729 119.914 -0.151 0.000 3.125 160 V HA 0.330 4.756 4.120 0.509 0.000 0.249 160 V C 0.531 176.574 176.094 -0.085 0.000 1.113 160 V CA 0.909 63.200 62.300 -0.015 0.000 1.106 160 V CB 0.169 32.042 31.823 0.082 0.000 0.768 160 V HN 0.859 nan 8.190 nan 0.000 0.468 161 A N -0.798 121.854 122.820 -0.279 0.000 2.590 161 A HA 0.876 5.502 4.320 0.509 0.000 0.296 161 A C -1.025 176.368 177.584 -0.318 0.000 1.050 161 A CA 0.200 52.114 52.037 -0.205 0.000 0.697 161 A CB 0.993 19.971 19.000 -0.035 0.000 1.277 161 A HN 0.888 nan 8.150 nan 0.000 0.411 162 A N -0.262 122.407 122.820 -0.252 0.000 2.581 162 A HA 1.116 5.742 4.320 0.509 0.000 0.290 162 A C 0.045 177.325 177.584 -0.508 0.000 1.119 162 A CA 0.070 51.884 52.037 -0.372 0.000 0.670 162 A CB 0.990 19.735 19.000 -0.424 0.000 1.280 162 A HN 2.889 nan 8.150 nan 0.000 0.425 163 G N -1.642 106.504 108.800 -1.091 0.000 2.327 163 G HA2 0.654 4.920 3.960 0.509 0.000 0.291 163 G HA3 0.654 4.920 3.960 0.509 0.000 0.291 163 G C -1.475 172.803 174.900 -1.037 0.000 1.290 163 G CA 0.352 44.897 45.100 -0.924 0.000 0.857 163 G HN 2.309 nan 8.290 nan 0.000 0.520 164 Y N -2.591 117.412 120.300 -0.495 0.000 2.638 164 Y HA 0.871 5.704 4.550 0.472 0.000 0.335 164 Y C -0.356 175.459 175.900 -0.141 0.000 1.155 164 Y CA -1.345 56.602 58.100 -0.256 0.000 1.046 164 Y CB 1.277 39.602 38.460 -0.224 0.000 1.303 164 Y HN 1.540 nan 8.280 nan 0.000 0.460 165 A N 2.244 125.062 122.820 -0.003 0.000 2.330 165 A HA 0.688 5.314 4.320 0.509 0.000 0.313 165 A C -2.028 175.309 177.584 -0.413 0.000 1.124 165 A CA -0.668 51.240 52.037 -0.215 0.000 0.774 165 A CB 1.194 20.095 19.000 -0.165 0.000 1.198 165 A HN 0.861 nan 8.150 nan 0.000 0.465 166 L N 3.060 124.061 121.223 -0.370 0.000 2.272 166 L HA 0.604 5.249 4.340 0.509 0.000 0.289 166 L C -1.518 175.105 176.870 -0.412 0.000 1.032 166 L CA -0.369 54.246 54.840 -0.375 0.000 0.810 166 L CB 0.422 42.326 42.059 -0.258 0.000 1.205 166 L HN 0.562 nan 8.230 nan 0.000 0.422 167 Y N 5.481 125.794 120.300 0.022 0.000 2.821 167 Y HA 0.601 5.462 4.550 0.517 0.000 0.331 167 Y C 0.965 176.867 175.900 0.005 0.000 1.251 167 Y CA -0.305 57.807 58.100 0.020 0.000 1.494 167 Y CB 0.227 38.701 38.460 0.024 0.000 1.493 167 Y HN 0.718 nan 8.280 nan 0.000 0.496 168 G N 0.330 109.176 108.800 0.077 0.000 3.075 168 G HA2 0.126 4.391 3.960 0.509 0.000 0.156 168 G HA3 0.126 4.391 3.960 0.509 0.000 0.156 168 G C 1.159 176.093 174.900 0.055 0.000 1.403 168 G CA 0.049 45.180 45.100 0.052 0.000 1.033 168 G HN 0.376 nan 8.290 nan 0.000 0.589 169 S N -0.690 115.035 115.700 0.041 0.000 2.440 169 S HA 0.317 5.093 4.470 0.509 0.000 0.238 169 S C 0.906 175.528 174.600 0.037 0.000 1.010 169 S CA 1.335 59.556 58.200 0.036 0.000 0.972 169 S CB -0.343 62.878 63.200 0.034 0.000 0.774 169 S HN 1.517 nan 8.310 nan 0.000 0.501 170 A N -0.258 122.587 122.820 0.043 0.000 2.609 170 A HA 0.668 5.293 4.320 0.509 0.000 0.291 170 A C -0.689 176.934 177.584 0.065 0.000 1.096 170 A CA -0.735 51.329 52.037 0.045 0.000 0.684 170 A CB 0.968 19.988 19.000 0.033 0.000 1.282 170 A HN 0.125 nan 8.150 nan 0.000 0.412 171 T N 1.896 116.503 114.554 0.088 0.000 2.743 171 T HA 0.537 5.193 4.350 0.509 0.000 0.292 171 T C -0.215 174.580 174.700 0.158 0.000 0.972 171 T CA 0.156 62.345 62.100 0.148 0.000 0.967 171 T CB 0.163 69.180 68.868 0.247 0.000 0.926 171 T HN 0.610 nan 8.240 nan 0.000 0.459 172 M N 4.516 124.159 119.600 0.072 0.000 2.598 172 M HA 0.697 5.482 4.480 0.509 0.000 0.317 172 M C -1.803 174.480 176.300 -0.030 0.000 1.179 172 M CA -1.106 54.234 55.300 0.067 0.000 0.936 172 M CB 1.861 34.423 32.600 -0.063 0.000 1.713 172 M HN 0.541 nan 8.290 nan 0.000 0.460 173 L N 4.684 125.869 121.223 -0.063 0.000 2.372 173 L HA 0.615 5.260 4.340 0.509 0.000 0.274 173 L C -1.727 174.995 176.870 -0.246 0.000 0.988 173 L CA -0.742 53.926 54.840 -0.285 0.000 0.833 173 L CB 1.772 43.430 42.059 -0.668 0.000 1.236 173 L HN 0.546 nan 8.230 nan 0.000 0.410 174 V N 5.853 125.470 119.914 -0.496 0.000 2.370 174 V HA 0.371 4.796 4.120 0.509 0.000 0.279 174 V C -0.282 175.598 176.094 -0.358 0.000 1.029 174 V CA -0.464 61.553 62.300 -0.471 0.000 0.870 174 V CB 1.500 32.818 31.823 -0.842 0.000 0.984 174 V HN 0.561 nan 8.190 nan 0.000 0.451 175 L N 5.499 126.660 121.223 -0.103 0.000 2.349 175 L HA 0.903 5.549 4.340 0.509 0.000 0.278 175 L C -0.010 176.885 176.870 0.042 0.000 0.996 175 L CA -0.219 54.620 54.840 -0.002 0.000 0.825 175 L CB 1.454 43.569 42.059 0.092 0.000 1.243 175 L HN 0.684 nan 8.230 nan 0.000 0.412 176 A N 6.650 129.511 122.820 0.069 0.000 2.304 176 A HA 0.872 5.498 4.320 0.509 0.000 0.314 176 A C -0.655 177.117 177.584 0.312 0.000 1.187 176 A CA -0.537 51.599 52.037 0.165 0.000 0.810 176 A CB 0.776 19.887 19.000 0.185 0.000 1.183 176 A HN 0.807 nan 8.150 nan 0.000 0.487 177 M N 0.527 120.288 119.600 0.269 0.000 2.745 177 M HA 0.284 5.069 4.480 0.509 0.000 0.290 177 M C 0.554 176.995 176.300 0.236 0.000 1.262 177 M CA -0.761 54.708 55.300 0.282 0.000 0.795 177 M CB 1.395 34.111 32.600 0.194 0.000 1.758 177 M HN 0.772 nan 8.290 nan 0.000 0.461 178 D N 0.755 121.285 120.400 0.217 0.000 2.190 178 D HA -0.142 4.803 4.640 0.509 0.000 0.200 178 D C 1.609 177.957 176.300 0.080 0.000 0.992 178 D CA 1.586 55.668 54.000 0.137 0.000 0.854 178 D CB 0.083 40.958 40.800 0.125 0.000 0.936 178 D HN 0.719 nan 8.370 nan 0.000 0.462 179 C N -1.243 118.115 119.300 0.097 0.000 2.546 179 C HA 0.649 5.415 4.460 0.509 0.000 0.275 179 C C 1.292 176.331 174.990 0.081 0.000 1.393 179 C CA -0.008 59.061 59.018 0.085 0.000 1.703 179 C CB -1.267 26.534 27.740 0.102 0.000 1.710 179 C HN 0.452 nan 8.230 nan 0.000 0.581 180 G N -0.398 108.440 108.800 0.062 0.000 2.422 180 G HA2 0.210 4.475 3.960 0.509 0.000 0.607 180 G HA3 0.210 4.475 3.960 0.509 0.000 0.607 180 G C -1.169 173.755 174.900 0.039 0.000 1.270 180 G CA -0.276 44.841 45.100 0.029 0.000 0.992 180 G HN 0.769 nan 8.290 nan 0.000 0.499 181 V N 1.921 121.832 119.914 -0.004 0.000 2.417 181 V HA 0.622 5.047 4.120 0.509 0.000 0.291 181 V C -0.297 175.748 176.094 -0.083 0.000 1.024 181 V CA -1.049 61.237 62.300 -0.023 0.000 0.861 181 V CB 1.614 33.414 31.823 -0.037 0.000 0.985 181 V HN 0.688 nan 8.190 nan 0.000 0.436 182 N N 2.444 121.068 118.700 -0.126 0.000 2.269 182 N HA 0.517 5.562 4.740 0.509 0.000 0.304 182 N C -1.238 174.039 175.510 -0.390 0.000 1.072 182 N CA -0.358 52.490 53.050 -0.338 0.000 0.802 182 N CB 2.232 40.376 38.487 -0.571 0.000 1.348 182 N HN 0.547 nan 8.380 nan 0.000 0.484 183 C N 1.924 120.916 119.300 -0.513 0.000 2.329 183 C HA 0.607 5.372 4.460 0.509 0.000 0.329 183 C C -0.484 174.158 174.990 -0.580 0.000 1.275 183 C CA -0.725 58.073 59.018 -0.366 0.000 1.726 183 C CB -1.156 26.475 27.740 -0.182 0.000 2.291 183 C HN 0.542 nan 8.230 nan 0.000 0.514 184 F N 2.827 122.689 119.950 -0.147 0.000 2.493 184 F HA 0.570 5.394 4.527 0.495 0.000 0.329 184 F C 0.198 176.064 175.800 0.110 0.000 1.126 184 F CA -0.832 57.142 58.000 -0.043 0.000 0.937 184 F CB 1.218 40.168 39.000 -0.083 0.000 1.146 184 F HN 0.391 nan 8.300 nan 0.000 0.442 185 M N 3.942 123.699 119.600 0.262 0.000 2.277 185 M HA 0.465 5.251 4.480 0.509 0.000 0.350 185 M C -1.256 175.182 176.300 0.230 0.000 1.180 185 M CA -0.801 54.623 55.300 0.206 0.000 1.103 185 M CB 1.071 33.723 32.600 0.086 0.000 1.577 185 M HN 0.547 nan 8.290 nan 0.000 0.459 186 L N 5.099 126.382 121.223 0.100 0.000 2.278 186 L HA 0.352 4.998 4.340 0.509 0.000 0.287 186 L C -0.747 176.026 176.870 -0.162 0.000 1.072 186 L CA 0.212 54.887 54.840 -0.274 0.000 0.819 186 L CB 0.321 42.077 42.059 -0.505 0.000 1.176 186 L HN 0.633 nan 8.230 nan 0.000 0.435 187 D N 7.538 127.846 120.400 -0.154 0.000 2.365 187 D HA 0.189 5.134 4.640 0.509 0.000 0.237 187 D C -1.785 174.441 176.300 -0.123 0.000 1.190 187 D CA -1.801 52.143 54.000 -0.092 0.000 0.867 187 D CB 1.656 42.423 40.800 -0.054 0.000 1.050 187 D HN 0.435 nan 8.370 nan 0.000 0.491 188 P HA -0.079 nan 4.420 nan 0.000 0.223 188 P C 0.995 178.252 177.300 -0.072 0.000 1.151 188 P CA 0.452 63.495 63.100 -0.095 0.000 0.787 188 P CB 0.320 31.979 31.700 -0.069 0.000 0.788 189 A N 0.623 123.409 122.820 -0.056 0.000 2.014 189 A HA -0.030 4.595 4.320 0.509 0.000 0.218 189 A C 2.009 179.567 177.584 -0.043 0.000 1.163 189 A CA 1.304 53.316 52.037 -0.042 0.000 0.652 189 A CB -1.065 17.917 19.000 -0.031 0.000 0.808 189 A HN 0.419 nan 8.150 nan 0.000 0.449 190 I N -6.145 114.393 120.570 -0.052 0.000 4.310 190 I HA 0.489 4.965 4.170 0.509 0.000 0.328 190 I C 0.865 176.943 176.117 -0.066 0.000 1.406 190 I CA 0.216 61.488 61.300 -0.047 0.000 1.174 190 I CB 0.052 38.032 38.000 -0.032 0.000 1.279 190 I HN 0.234 nan 8.210 nan 0.000 0.471 191 G N 2.243 110.984 108.800 -0.098 0.000 2.393 191 G HA2 -0.309 3.957 3.960 0.509 0.000 0.299 191 G HA3 -0.309 3.957 3.960 0.509 0.000 0.299 191 G C -0.317 174.492 174.900 -0.152 0.000 0.990 191 G CA 0.998 46.015 45.100 -0.139 0.000 1.118 191 G HN 0.693 nan 8.290 nan 0.000 0.513 192 E N -1.169 118.933 120.200 -0.164 0.000 2.293 192 E HA 0.706 5.362 4.350 0.509 0.000 0.270 192 E C -0.797 175.721 176.600 -0.136 0.000 0.879 192 E CA -1.114 55.225 56.400 -0.101 0.000 0.756 192 E CB 0.725 30.413 29.700 -0.021 0.000 1.208 192 E HN 0.041 nan 8.360 nan 0.000 0.428 193 F N 3.573 123.527 119.950 0.007 0.000 2.375 193 F HA 0.375 5.215 4.527 0.522 0.000 0.362 193 F C -0.155 175.728 175.800 0.139 0.000 1.129 193 F CA -0.505 57.522 58.000 0.045 0.000 1.154 193 F CB 0.395 39.368 39.000 -0.046 0.000 1.205 193 F HN 0.347 nan 8.300 nan 0.000 0.513 194 I N 4.789 125.542 120.570 0.305 0.000 2.342 194 I HA 0.137 4.613 4.170 0.509 0.000 0.291 194 I C -0.339 175.905 176.117 0.211 0.000 1.010 194 I CA -0.683 60.757 61.300 0.233 0.000 1.308 194 I CB 1.043 39.107 38.000 0.107 0.000 1.400 194 I HN 0.271 nan 8.210 nan 0.000 0.488 195 L N 8.835 130.144 121.223 0.144 0.000 2.530 195 L HA 0.121 4.766 4.340 0.509 0.000 0.273 195 L C 0.825 177.558 176.870 -0.228 0.000 1.141 195 L CA 0.582 55.237 54.840 -0.308 0.000 0.905 195 L CB 0.349 42.204 42.059 -0.339 0.000 1.202 195 L HN 0.570 nan 8.230 nan 0.000 0.473 196 V N 0.012 119.772 119.914 -0.258 0.000 3.477 196 V HA 0.489 4.914 4.120 0.509 0.000 0.297 196 V C -0.154 175.838 176.094 -0.169 0.000 1.433 196 V CA 0.040 62.248 62.300 -0.153 0.000 1.052 196 V CB 0.075 31.850 31.823 -0.080 0.000 0.895 196 V HN 0.754 nan 8.190 nan 0.000 0.438 197 D N 1.096 121.343 120.400 -0.254 0.000 2.328 197 D HA 0.331 5.276 4.640 0.509 0.000 0.243 197 D C -0.612 175.529 176.300 -0.265 0.000 1.324 197 D CA -0.142 53.733 54.000 -0.209 0.000 0.966 197 D CB 1.528 42.224 40.800 -0.173 0.000 1.324 197 D HN 0.262 nan 8.370 nan 0.000 0.549 198 K N 1.324 121.597 120.400 -0.212 0.000 2.326 198 K HA 0.138 4.763 4.320 0.509 0.000 0.275 198 K C -0.110 176.413 176.600 -0.129 0.000 1.018 198 K CA -0.321 55.851 56.287 -0.192 0.000 0.962 198 K CB 0.579 33.011 32.500 -0.114 0.000 0.953 198 K HN 0.371 nan 8.250 nan 0.000 0.475 199 D N 2.157 122.494 120.400 -0.105 0.000 3.025 199 D HA -0.178 4.767 4.640 0.509 0.000 0.201 199 D C -0.855 175.406 176.300 -0.066 0.000 1.267 199 D CA 0.311 54.277 54.000 -0.057 0.000 0.736 199 D CB -0.348 40.443 40.800 -0.015 0.000 0.883 199 D HN 0.173 nan 8.370 nan 0.000 0.388 200 V N 3.103 122.966 119.914 -0.085 0.000 2.843 200 V HA 0.220 4.645 4.120 0.509 0.000 0.305 200 V C 0.875 176.933 176.094 -0.059 0.000 1.065 200 V CA 0.335 62.588 62.300 -0.079 0.000 1.116 200 V CB 1.470 33.237 31.823 -0.093 0.000 0.968 200 V HN 0.295 nan 8.190 nan 0.000 0.487 201 K N 3.909 124.276 120.400 -0.055 0.000 2.513 201 K HA 0.509 5.135 4.320 0.509 0.000 0.251 201 K C -0.704 175.869 176.600 -0.044 0.000 0.939 201 K CA -0.575 55.686 56.287 -0.043 0.000 0.793 201 K CB 2.786 35.266 32.500 -0.034 0.000 1.241 201 K HN 0.621 nan 8.250 nan 0.000 0.431 202 I N 1.857 122.405 120.570 -0.037 0.000 2.581 202 I HA 0.115 4.590 4.170 0.509 0.000 0.288 202 I C 0.219 176.326 176.117 -0.017 0.000 1.047 202 I CA -0.327 60.953 61.300 -0.033 0.000 1.374 202 I CB 0.703 38.688 38.000 -0.025 0.000 1.423 202 I HN 0.374 nan 8.210 nan 0.000 0.549 203 K N 5.730 126.123 120.400 -0.012 0.000 2.469 203 K HA -0.059 4.566 4.320 0.509 0.000 0.274 203 K C 0.832 177.440 176.600 0.013 0.000 0.983 203 K CA 0.107 56.394 56.287 0.001 0.000 0.974 203 K CB 0.619 33.123 32.500 0.005 0.000 0.913 203 K HN 0.524 nan 8.250 nan 0.000 0.493 204 K N 2.256 122.667 120.400 0.017 0.000 2.026 204 K HA -0.146 4.480 4.320 0.509 0.000 0.208 204 K C 0.227 176.855 176.600 0.047 0.000 1.048 204 K CA 1.540 57.844 56.287 0.028 0.000 0.929 204 K CB 0.215 32.732 32.500 0.027 0.000 0.713 204 K HN 0.384 nan 8.250 nan 0.000 0.439 205 K N -0.482 119.947 120.400 0.049 0.000 2.422 205 K HA 0.349 4.974 4.320 0.509 0.000 0.251 205 K C -0.928 175.692 176.600 0.034 0.000 0.933 205 K CA -0.734 55.598 56.287 0.074 0.000 0.798 205 K CB 2.071 34.629 32.500 0.096 0.000 1.238 205 K HN 0.216 nan 8.250 nan 0.000 0.428 206 G N 1.473 110.283 108.800 0.017 0.000 2.820 206 G HA2 0.380 4.645 3.960 0.509 0.000 0.291 206 G HA3 0.380 4.645 3.960 0.509 0.000 0.291 206 G C -0.721 173.941 174.900 -0.396 0.000 1.323 206 G CA -0.570 44.471 45.100 -0.098 0.000 1.055 206 G HN 0.588 nan 8.290 nan 0.000 0.520 207 K N -0.306 119.790 120.400 -0.506 0.000 2.792 207 K HA 0.396 5.021 4.320 0.509 0.000 0.207 207 K C -0.688 175.497 176.600 -0.692 0.000 1.103 207 K CA 0.086 55.835 56.287 -0.897 0.000 1.048 207 K CB 0.562 32.819 32.500 -0.405 0.000 0.777 207 K HN 0.252 nan 8.250 nan 0.000 0.468 208 I N 1.396 121.689 120.570 -0.462 0.000 2.644 208 I HA 0.242 4.717 4.170 0.509 0.000 0.291 208 I C -1.328 174.898 176.117 0.183 0.000 1.180 208 I CA -1.307 59.943 61.300 -0.083 0.000 1.040 208 I CB 1.884 39.838 38.000 -0.076 0.000 1.255 208 I HN 0.056 nan 8.210 nan 0.000 0.422 209 Y N 3.722 124.133 120.300 0.184 0.000 2.364 209 Y HA 0.750 5.604 4.550 0.507 0.000 0.340 209 Y C -0.540 175.445 175.900 0.141 0.000 0.975 209 Y CA -1.149 57.069 58.100 0.196 0.000 1.089 209 Y CB 1.728 40.296 38.460 0.181 0.000 1.192 209 Y HN 0.398 nan 8.280 nan 0.000 0.454 210 S N 6.753 122.547 115.700 0.158 0.000 2.552 210 S HA 0.856 5.631 4.470 0.509 0.000 0.314 210 S C -1.133 173.539 174.600 0.121 0.000 1.099 210 S CA -0.538 57.770 58.200 0.181 0.000 1.070 210 S CB 0.021 63.470 63.200 0.415 0.000 0.998 210 S HN 1.087 nan 8.310 nan 0.000 0.474 211 L N 2.528 123.690 121.223 -0.102 0.000 2.947 211 L HA 0.652 5.298 4.340 0.509 0.000 0.267 211 L C -1.475 174.736 176.870 -1.099 0.000 1.004 211 L CA -1.126 53.384 54.840 -0.549 0.000 0.937 211 L CB 1.470 43.334 42.059 -0.326 0.000 1.496 211 L HN 0.482 nan 8.230 nan 0.000 0.409 212 N N 1.199 119.120 118.700 -1.299 0.000 2.439 212 N HA 0.185 5.230 4.740 0.509 0.000 0.243 212 N C 0.017 175.266 175.510 -0.435 0.000 1.088 212 N CA 0.048 52.486 53.050 -1.021 0.000 0.940 212 N CB 0.701 38.627 38.487 -0.934 0.000 1.180 212 N HN 0.801 nan 8.380 nan 0.000 0.505 213 E N 1.390 121.461 120.200 -0.215 0.000 2.485 213 E HA 0.016 4.671 4.350 0.509 0.000 0.194 213 E C 1.263 177.792 176.600 -0.118 0.000 1.098 213 E CA -0.052 56.344 56.400 -0.005 0.000 0.878 213 E CB 0.216 29.969 29.700 0.088 0.000 0.939 213 E HN 0.695 nan 8.360 nan 0.000 0.503 214 G N 0.162 108.826 108.800 -0.227 0.000 2.511 214 G HA2 -0.173 4.093 3.960 0.509 0.000 0.217 214 G HA3 -0.173 4.093 3.960 0.509 0.000 0.217 214 G C 0.846 175.764 174.900 0.030 0.000 1.133 214 G CA -0.038 45.002 45.100 -0.100 0.000 0.792 214 G HN 0.356 nan 8.290 nan 0.000 0.539 215 Y N 0.775 120.857 120.300 -0.363 0.000 2.718 215 Y HA 0.382 5.237 4.550 0.508 0.000 0.322 215 Y C 2.306 177.531 175.900 -1.125 0.000 1.122 215 Y CA -0.555 57.224 58.100 -0.536 0.000 1.348 215 Y CB 0.396 38.596 38.460 -0.434 0.000 1.174 215 Y HN 0.241 nan 8.280 nan 0.000 0.523 216 A N 0.755 123.154 122.820 -0.702 0.000 1.969 216 A HA -0.196 4.430 4.320 0.509 0.000 0.218 216 A C 2.223 179.567 177.584 -0.401 0.000 1.169 216 A CA 1.298 52.915 52.037 -0.700 0.000 0.635 216 A CB -0.239 18.684 19.000 -0.128 0.000 0.810 216 A HN 0.454 nan 8.150 nan 0.000 0.445 217 K N -0.396 119.844 120.400 -0.265 0.000 2.147 217 K HA -0.153 4.473 4.320 0.509 0.000 0.205 217 K C 0.293 176.816 176.600 -0.128 0.000 1.049 217 K CA 1.608 57.812 56.287 -0.137 0.000 0.936 217 K CB -0.025 32.416 32.500 -0.098 0.000 0.722 217 K HN 0.402 nan 8.250 nan 0.000 0.446 218 D N -0.323 119.953 120.400 -0.207 0.000 2.369 218 D HA 0.014 4.959 4.640 0.509 0.000 0.211 218 D C -0.357 175.958 176.300 0.025 0.000 1.077 218 D CA -0.021 53.919 54.000 -0.101 0.000 0.842 218 D CB 0.110 40.838 40.800 -0.121 0.000 0.947 218 D HN -0.008 nan 8.370 nan 0.000 0.509 219 F N 2.850 122.816 119.950 0.027 0.000 2.578 219 F HA 0.059 4.892 4.527 0.510 0.000 0.376 219 F C 1.292 177.104 175.800 0.021 0.000 1.085 219 F CA -1.457 56.558 58.000 0.025 0.000 1.260 219 F CB -0.046 38.967 39.000 0.021 0.000 1.095 219 F HN -0.086 nan 8.300 nan 0.000 0.573 220 D N 4.989 125.528 120.400 0.232 0.000 2.368 220 D HA 0.081 5.026 4.640 0.509 0.000 0.240 220 D C -1.718 174.622 176.300 0.066 0.000 1.169 220 D CA -1.200 52.870 54.000 0.117 0.000 0.906 220 D CB 0.273 41.127 40.800 0.089 0.000 1.187 220 D HN 0.234 nan 8.370 nan 0.000 0.435 221 P HA -0.347 nan 4.420 nan 0.000 0.217 221 P C 1.284 178.400 177.300 -0.306 0.000 1.158 221 P CA 2.328 65.424 63.100 -0.006 0.000 0.887 221 P CB -0.191 31.625 31.700 0.193 0.000 0.792 222 A N -0.123 122.356 122.820 -0.568 0.000 1.873 222 A HA -0.184 4.441 4.320 0.509 0.000 0.218 222 A C 2.595 179.986 177.584 -0.322 0.000 1.193 222 A CA 2.631 54.222 52.037 -0.744 0.000 0.629 222 A CB -1.721 16.964 19.000 -0.525 0.000 0.826 222 A HN 0.117 nan 8.150 nan 0.000 0.447 223 V N -0.110 119.734 119.914 -0.116 0.000 2.295 223 V HA -0.239 4.186 4.120 0.509 0.000 0.246 223 V C 2.772 178.783 176.094 -0.138 0.000 1.049 223 V CA 2.489 64.750 62.300 -0.065 0.000 1.024 223 V CB -1.440 30.233 31.823 -0.249 0.000 0.648 223 V HN 0.669 nan 8.190 nan 0.000 0.447 224 T N -0.655 113.851 114.554 -0.081 0.000 2.720 224 T HA -0.260 4.395 4.350 0.509 0.000 0.268 224 T C 1.841 176.532 174.700 -0.015 0.000 1.037 224 T CA 1.750 63.858 62.100 0.012 0.000 1.144 224 T CB -0.264 68.674 68.868 0.118 0.000 0.864 224 T HN 0.571 nan 8.240 nan 0.000 0.444 225 E N -0.201 119.978 120.200 -0.036 0.000 2.072 225 E HA -0.159 4.496 4.350 0.509 0.000 0.191 225 E C 2.035 178.620 176.600 -0.026 0.000 0.985 225 E CA 0.894 57.286 56.400 -0.013 0.000 0.801 225 E CB -0.180 29.526 29.700 0.010 0.000 0.750 225 E HN 0.590 nan 8.360 nan 0.000 0.452 226 Y N 1.525 121.736 120.300 -0.149 0.000 2.097 226 Y HA -0.249 4.608 4.550 0.511 0.000 0.282 226 Y C 2.104 177.887 175.900 -0.194 0.000 1.152 226 Y CA 1.552 59.572 58.100 -0.133 0.000 1.136 226 Y CB -0.308 38.136 38.460 -0.027 0.000 0.975 226 Y HN 0.052 nan 8.280 nan 0.000 0.498 227 I N 0.463 120.855 120.570 -0.297 0.000 2.264 227 I HA -0.323 4.153 4.170 0.509 0.000 0.248 227 I C 2.308 178.148 176.117 -0.462 0.000 1.111 227 I CA 1.386 62.381 61.300 -0.510 0.000 1.382 227 I CB -1.542 36.266 38.000 -0.320 0.000 1.060 227 I HN 0.380 nan 8.210 nan 0.000 0.418 228 Q N 0.846 120.513 119.800 -0.222 0.000 2.096 228 Q HA -0.156 4.489 4.340 0.509 0.000 0.204 228 Q C 2.287 178.224 176.000 -0.105 0.000 0.982 228 Q CA 1.303 57.073 55.803 -0.055 0.000 0.850 228 Q CB -0.283 28.479 28.738 0.040 0.000 0.901 228 Q HN 0.570 nan 8.270 nan 0.000 0.422 229 R N 0.341 120.700 120.500 -0.234 0.000 2.285 229 R HA -0.046 4.599 4.340 0.509 0.000 0.213 229 R C 1.708 177.758 176.300 -0.417 0.000 1.068 229 R CA 0.550 56.498 56.100 -0.252 0.000 1.004 229 R CB 0.116 30.272 30.300 -0.239 0.000 0.873 229 R HN 0.045 nan 8.270 nan 0.000 0.467 230 K N 1.084 121.116 120.400 -0.614 0.000 2.168 230 K HA 0.057 4.682 4.320 0.509 0.000 0.201 230 K C 1.786 178.101 176.600 -0.474 0.000 1.049 230 K CA 0.952 56.804 56.287 -0.725 0.000 0.974 230 K CB -0.008 31.881 32.500 -1.019 0.000 0.792 230 K HN 0.057 nan 8.250 nan 0.000 0.463 231 K N -0.017 120.067 120.400 -0.526 0.000 2.097 231 K HA 0.011 4.636 4.320 0.509 0.000 0.205 231 K C 0.047 176.190 176.600 -0.762 0.000 1.050 231 K CA 0.951 56.853 56.287 -0.642 0.000 0.938 231 K CB 0.013 31.970 32.500 -0.906 0.000 0.718 231 K HN -0.005 nan 8.250 nan 0.000 0.442 232 F N 1.729 121.603 119.950 -0.126 0.000 2.550 232 F HA 0.248 5.081 4.527 0.510 0.000 0.348 232 F C -2.353 173.380 175.800 -0.112 0.000 1.219 232 F CA -3.178 54.768 58.000 -0.090 0.000 1.203 232 F CB 0.628 39.584 39.000 -0.073 0.000 1.436 232 F HN -0.169 nan 8.300 nan 0.000 0.541 233 P HA -0.022 nan 4.420 nan 0.000 0.261 233 P C -1.971 175.333 177.300 0.006 0.000 1.183 233 P CA -0.760 62.313 63.100 -0.045 0.000 0.761 233 P CB 1.234 32.907 31.700 -0.045 0.000 0.785 234 P HA -0.164 nan 4.420 nan 0.000 0.216 234 P C 0.795 178.096 177.300 0.001 0.000 1.153 234 P CA 1.502 64.600 63.100 -0.003 0.000 0.848 234 P CB -0.089 31.602 31.700 -0.014 0.000 0.787 235 D N -0.720 119.679 120.400 -0.001 0.000 2.395 235 D HA -0.086 4.860 4.640 0.509 0.000 0.250 235 D C 0.139 176.446 176.300 0.013 0.000 1.203 235 D CA -0.285 53.719 54.000 0.006 0.000 0.872 235 D CB -1.475 39.331 40.800 0.009 0.000 0.941 235 D HN -0.011 nan 8.370 nan 0.000 0.504 236 N N 0.739 119.448 118.700 0.016 0.000 2.702 236 N HA -0.189 4.856 4.740 0.509 0.000 0.255 236 N C -0.088 175.438 175.510 0.026 0.000 0.983 236 N CA 0.984 54.048 53.050 0.025 0.000 0.768 236 N CB -0.771 37.728 38.487 0.021 0.000 0.918 236 N HN 0.619 nan 8.380 nan 0.000 0.540 237 S N -1.068 114.648 115.700 0.026 0.000 2.590 237 S HA 0.771 5.547 4.470 0.509 0.000 0.282 237 S C 0.426 175.050 174.600 0.041 0.000 1.136 237 S CA -0.266 57.955 58.200 0.034 0.000 1.030 237 S CB 1.268 64.494 63.200 0.042 0.000 1.195 237 S HN 0.383 nan 8.310 nan 0.000 0.506 238 A N 1.408 124.261 122.820 0.055 0.000 2.354 238 A HA 0.699 5.324 4.320 0.509 0.000 0.269 238 A C -2.516 175.122 177.584 0.090 0.000 1.109 238 A CA -1.554 50.520 52.037 0.060 0.000 0.800 238 A CB -0.819 18.215 19.000 0.056 0.000 1.045 238 A HN 0.630 nan 8.150 nan 0.000 0.489 239 P HA 0.293 nan 4.420 nan 0.000 0.274 239 P C -0.786 176.657 177.300 0.240 0.000 1.256 239 P CA -0.121 63.022 63.100 0.072 0.000 0.795 239 P CB 0.246 31.935 31.700 -0.018 0.000 1.038 240 Y N -0.414 119.892 120.300 0.011 0.000 2.326 240 Y HA 0.506 5.361 4.550 0.508 0.000 0.324 240 Y C 1.372 177.337 175.900 0.110 0.000 1.291 240 Y CA -0.674 57.479 58.100 0.089 0.000 1.348 240 Y CB 0.070 38.648 38.460 0.196 0.000 1.294 240 Y HN 0.336 nan 8.280 nan 0.000 0.525 241 G N 0.188 109.071 108.800 0.138 0.000 2.389 241 G HA2 0.565 4.830 3.960 0.509 0.000 0.317 241 G HA3 0.565 4.830 3.960 0.509 0.000 0.317 241 G C -1.129 173.673 174.900 -0.162 0.000 1.137 241 G CA -0.493 44.608 45.100 0.002 0.000 0.870 241 G HN 0.768 nan 8.290 nan 0.000 0.496 242 A N 2.016 124.676 122.820 -0.267 0.000 2.306 242 A HA 0.899 5.525 4.320 0.509 0.000 0.314 242 A C 0.135 177.554 177.584 -0.274 0.000 1.164 242 A CA -0.625 51.071 52.037 -0.568 0.000 0.822 242 A CB 0.895 19.640 19.000 -0.426 0.000 1.130 242 A HN 0.572 nan 8.150 nan 0.000 0.496 243 R N 0.538 120.901 120.500 -0.229 0.000 2.522 243 R HA 0.310 4.955 4.340 0.509 0.000 0.273 243 R C -2.446 173.922 176.300 0.113 0.000 1.133 243 R CA -0.414 55.662 56.100 -0.041 0.000 0.969 243 R CB 1.563 31.846 30.300 -0.028 0.000 1.235 243 R HN 0.806 nan 8.270 nan 0.000 0.433 244 Y N 2.023 122.309 120.300 -0.023 0.000 2.287 244 Y HA 0.184 5.038 4.550 0.507 0.000 0.321 244 Y C 0.020 175.943 175.900 0.039 0.000 1.173 244 Y CA -0.435 57.688 58.100 0.039 0.000 1.124 244 Y CB 1.266 39.743 38.460 0.029 0.000 1.201 244 Y HN 0.314 nan 8.280 nan 0.000 0.421 245 V N 4.232 124.001 119.914 -0.242 0.000 2.878 245 V HA 0.124 4.549 4.120 0.509 0.000 0.250 245 V C 1.711 177.592 176.094 -0.356 0.000 1.075 245 V CA 1.918 64.088 62.300 -0.216 0.000 1.096 245 V CB -0.269 31.467 31.823 -0.145 0.000 0.724 245 V HN 1.251 nan 8.190 nan 0.000 0.467 246 G N -0.034 108.298 108.800 -0.779 0.000 2.284 246 G HA2 -0.275 3.991 3.960 0.509 0.000 0.230 246 G HA3 -0.275 3.991 3.960 0.509 0.000 0.230 246 G C 0.659 175.395 174.900 -0.273 0.000 1.021 246 G CA 0.373 45.115 45.100 -0.596 0.000 0.619 246 G HN 0.584 nan 8.290 nan 0.000 0.510 247 S N 0.897 116.462 115.700 -0.225 0.000 2.410 247 S HA 0.589 5.364 4.470 0.509 0.000 0.304 247 S C 1.545 176.023 174.600 -0.202 0.000 1.095 247 S CA 0.585 58.698 58.200 -0.146 0.000 1.089 247 S CB 0.538 63.679 63.200 -0.099 0.000 0.968 247 S HN 0.508 nan 8.310 nan 0.000 0.480 248 M N 5.919 125.405 119.600 -0.189 0.000 2.151 248 M HA -0.155 4.630 4.480 0.509 0.000 0.256 248 M C 1.462 177.514 176.300 -0.413 0.000 1.072 248 M CA 2.470 57.577 55.300 -0.322 0.000 1.090 248 M CB -0.676 31.791 32.600 -0.223 0.000 1.294 248 M HN 0.597 nan 8.290 nan 0.000 0.415 249 V N 1.120 120.836 119.914 -0.331 0.000 2.277 249 V HA -0.376 4.049 4.120 0.509 0.000 0.253 249 V C 2.735 178.614 176.094 -0.360 0.000 1.067 249 V CA 2.373 64.418 62.300 -0.424 0.000 1.047 249 V CB -1.774 29.875 31.823 -0.290 0.000 0.649 249 V HN 0.747 nan 8.190 nan 0.000 0.447 250 A N -0.381 122.300 122.820 -0.231 0.000 1.877 250 A HA -0.250 4.376 4.320 0.509 0.000 0.216 250 A C 2.049 179.546 177.584 -0.146 0.000 1.186 250 A CA 2.028 53.983 52.037 -0.137 0.000 0.620 250 A CB -0.656 18.284 19.000 -0.101 0.000 0.822 250 A HN 0.592 nan 8.150 nan 0.000 0.443 251 D N -0.129 120.123 120.400 -0.247 0.000 2.084 251 D HA -0.118 4.827 4.640 0.509 0.000 0.194 251 D C 2.137 178.243 176.300 -0.323 0.000 0.990 251 D CA 1.687 55.536 54.000 -0.251 0.000 0.826 251 D CB -0.648 39.958 40.800 -0.324 0.000 0.971 251 D HN 0.190 nan 8.370 nan 0.000 0.453 252 V N 0.977 120.555 119.914 -0.559 0.000 2.380 252 V HA -0.275 4.150 4.120 0.509 0.000 0.251 252 V C 2.361 178.313 176.094 -0.236 0.000 1.063 252 V CA 1.845 63.875 62.300 -0.450 0.000 1.055 252 V CB -0.657 30.844 31.823 -0.536 0.000 0.657 252 V HN 0.242 nan 8.190 nan 0.000 0.455 253 H N 0.325 119.210 119.070 -0.308 0.000 2.357 253 H HA -0.117 4.738 4.556 0.499 0.000 0.301 253 H C 2.469 177.740 175.328 -0.096 0.000 1.082 253 H CA 2.063 58.027 56.048 -0.139 0.000 1.342 253 H CB -0.115 29.601 29.762 -0.077 0.000 1.389 253 H HN 0.199 nan 8.280 nan 0.000 0.511 254 R N -0.300 120.131 120.500 -0.115 0.000 2.096 254 R HA -0.108 4.538 4.340 0.509 0.000 0.235 254 R C 1.701 177.958 176.300 -0.071 0.000 1.127 254 R CA 1.794 57.841 56.100 -0.088 0.000 0.968 254 R CB -0.419 29.916 30.300 0.059 0.000 0.861 254 R HN 0.370 nan 8.270 nan 0.000 0.440 255 T N 1.937 116.460 114.554 -0.052 0.000 2.788 255 T HA -0.164 4.492 4.350 0.509 0.000 0.268 255 T C 1.687 176.353 174.700 -0.056 0.000 1.044 255 T CA 1.313 63.409 62.100 -0.006 0.000 1.139 255 T CB -0.201 68.682 68.868 0.025 0.000 0.867 255 T HN 0.176 nan 8.240 nan 0.000 0.454 256 L N 0.978 122.123 121.223 -0.131 0.000 2.156 256 L HA 0.042 4.688 4.340 0.509 0.000 0.208 256 L C 2.249 178.990 176.870 -0.216 0.000 1.095 256 L CA 1.347 56.100 54.840 -0.145 0.000 0.770 256 L CB -0.373 41.609 42.059 -0.129 0.000 0.914 256 L HN 0.067 nan 8.230 nan 0.000 0.439 257 V N -1.501 118.200 119.914 -0.356 0.000 2.331 257 V HA -0.191 4.235 4.120 0.509 0.000 0.242 257 V C 1.990 177.878 176.094 -0.344 0.000 1.034 257 V CA 1.422 63.458 62.300 -0.440 0.000 1.027 257 V CB -0.737 30.666 31.823 -0.701 0.000 0.667 257 V HN 0.348 nan 8.190 nan 0.000 0.457 258 Y N 0.826 121.059 120.300 -0.111 0.000 2.523 258 Y HA 0.496 5.354 4.550 0.513 0.000 0.279 258 Y C 1.442 177.296 175.900 -0.076 0.000 1.139 258 Y CA 0.215 58.264 58.100 -0.084 0.000 1.296 258 Y CB -0.454 37.960 38.460 -0.078 0.000 1.045 258 Y HN 0.375 nan 8.280 nan 0.000 0.538 259 G N -0.619 108.213 108.800 0.054 0.000 2.733 259 G HA2 0.352 4.617 3.960 0.509 0.000 0.686 259 G HA3 0.352 4.617 3.960 0.509 0.000 0.686 259 G C 0.058 174.980 174.900 0.036 0.000 1.373 259 G CA -0.359 44.758 45.100 0.029 0.000 0.838 259 G HN 1.045 nan 8.290 nan 0.000 0.588 260 G N -0.641 108.188 108.800 0.048 0.000 2.260 260 G HA2 0.511 4.777 3.960 0.509 0.000 0.250 260 G HA3 0.511 4.777 3.960 0.509 0.000 0.250 260 G C -0.902 174.090 174.900 0.154 0.000 1.340 260 G CA 0.060 45.208 45.100 0.081 0.000 1.056 260 G HN 2.183 nan 8.290 nan 0.000 0.471 261 I N -0.370 120.331 120.570 0.220 0.000 2.722 261 I HA 0.764 5.240 4.170 0.509 0.000 0.295 261 I C -1.711 174.558 176.117 0.254 0.000 1.161 261 I CA -1.242 60.189 61.300 0.218 0.000 1.032 261 I CB 1.936 40.088 38.000 0.254 0.000 1.244 261 I HN 0.724 nan 8.210 nan 0.000 0.421 262 F N 8.049 128.031 119.950 0.053 0.000 2.520 262 F HA 0.767 5.599 4.527 0.509 0.000 0.322 262 F C -1.964 173.844 175.800 0.015 0.000 1.103 262 F CA -0.647 57.393 58.000 0.066 0.000 0.926 262 F CB 1.475 40.510 39.000 0.058 0.000 1.154 262 F HN 0.209 nan 8.300 nan 0.000 0.453 263 L N 6.763 127.488 121.223 -0.830 0.000 2.408 263 L HA 0.429 5.074 4.340 0.509 0.000 0.268 263 L C -1.566 174.866 176.870 -0.730 0.000 0.986 263 L CA -0.718 53.708 54.840 -0.690 0.000 0.820 263 L CB 1.910 43.704 42.059 -0.443 0.000 1.303 263 L HN 0.630 nan 8.230 nan 0.000 0.411 264 Y N 3.874 123.873 120.300 -0.500 0.000 2.580 264 Y HA 0.378 5.233 4.550 0.509 0.000 0.305 264 Y C -2.612 173.235 175.900 -0.089 0.000 1.069 264 Y CA -1.746 56.219 58.100 -0.225 0.000 1.193 264 Y CB 0.936 39.334 38.460 -0.104 0.000 1.126 264 Y HN 0.399 nan 8.280 nan 0.000 0.610 265 P HA 0.346 nan 4.420 nan 0.000 0.274 265 P C -0.235 177.135 177.300 0.117 0.000 1.256 265 P CA -0.180 62.933 63.100 0.022 0.000 0.795 265 P CB 1.364 33.047 31.700 -0.027 0.000 1.038 266 A N 1.526 124.423 122.820 0.128 0.000 2.313 266 A HA 0.443 5.069 4.320 0.509 0.000 0.261 266 A C 0.557 178.227 177.584 0.144 0.000 1.090 266 A CA 0.128 52.246 52.037 0.136 0.000 0.807 266 A CB -0.535 18.536 19.000 0.119 0.000 1.055 266 A HN 0.842 nan 8.150 nan 0.000 0.492 267 N N -0.483 118.286 118.700 0.115 0.000 3.451 267 N HA 0.152 5.197 4.740 0.509 0.000 0.272 267 N C 0.561 176.099 175.510 0.046 0.000 1.395 267 N CA 0.033 53.141 53.050 0.096 0.000 0.818 267 N CB 0.148 38.684 38.487 0.083 0.000 3.402 267 N HN 0.444 nan 8.380 nan 0.000 0.400 268 K N 0.328 120.728 120.400 0.001 0.000 2.137 268 K HA 0.171 4.797 4.320 0.509 0.000 0.202 268 K C 0.755 177.344 176.600 -0.019 0.000 1.052 268 K CA 0.691 56.966 56.287 -0.019 0.000 0.961 268 K CB 0.020 32.486 32.500 -0.056 0.000 0.741 268 K HN 0.324 nan 8.250 nan 0.000 0.452 269 K N 0.475 120.857 120.400 -0.029 0.000 2.822 269 K HA -0.000 4.625 4.320 0.509 0.000 0.237 269 K C 0.520 177.134 176.600 0.023 0.000 1.128 269 K CA 0.245 56.523 56.287 -0.014 0.000 1.317 269 K CB -0.395 32.093 32.500 -0.020 0.000 1.759 269 K HN -0.092 nan 8.250 nan 0.000 0.520 270 S N 1.746 117.475 115.700 0.047 0.000 2.481 270 S HA 0.138 4.914 4.470 0.509 0.000 0.276 270 S C -2.178 172.465 174.600 0.072 0.000 1.247 270 S CA -1.469 56.765 58.200 0.057 0.000 1.053 270 S CB 0.606 63.845 63.200 0.066 0.000 0.925 270 S HN 0.099 nan 8.310 nan 0.000 0.491 271 P HA 0.119 nan 4.420 nan 0.000 0.247 271 P C -0.493 176.853 177.300 0.076 0.000 1.225 271 P CA 0.475 63.617 63.100 0.071 0.000 0.768 271 P CB -0.136 31.599 31.700 0.059 0.000 1.020 272 N N -0.909 117.834 118.700 0.072 0.000 2.235 272 N HA 0.340 5.385 4.740 0.509 0.000 0.231 272 N C 0.652 176.210 175.510 0.080 0.000 1.177 272 N CA 0.197 53.286 53.050 0.064 0.000 0.874 272 N CB 0.524 39.039 38.487 0.046 0.000 1.097 272 N HN -0.017 nan 8.380 nan 0.000 0.518 273 G N 1.327 110.197 108.800 0.116 0.000 2.782 273 G HA2 -0.310 3.956 3.960 0.509 0.000 0.228 273 G HA3 -0.310 3.956 3.960 0.509 0.000 0.228 273 G C 0.104 175.108 174.900 0.174 0.000 1.372 273 G CA 0.030 45.238 45.100 0.179 0.000 0.862 273 G HN 0.280 nan 8.290 nan 0.000 0.547 274 K N -1.086 119.443 120.400 0.215 0.000 2.387 274 K HA 0.323 4.949 4.320 0.509 0.000 0.197 274 K C 1.286 177.855 176.600 -0.053 0.000 1.127 274 K CA -0.181 56.169 56.287 0.105 0.000 0.950 274 K CB -0.020 32.611 32.500 0.219 0.000 1.017 274 K HN 0.504 nan 8.250 nan 0.000 0.519 275 L N 3.447 124.585 121.223 -0.142 0.000 2.461 275 L HA 0.135 4.780 4.340 0.509 0.000 0.272 275 L C 0.184 177.003 176.870 -0.086 0.000 1.197 275 L CA -0.564 54.193 54.840 -0.138 0.000 0.836 275 L CB 0.256 42.243 42.059 -0.119 0.000 1.105 275 L HN 0.098 nan 8.230 nan 0.000 0.477 276 R N 2.042 122.468 120.500 -0.124 0.000 2.390 276 R HA 0.130 4.775 4.340 0.509 0.000 0.291 276 R C 0.671 176.802 176.300 -0.282 0.000 1.070 276 R CA -0.578 55.368 56.100 -0.255 0.000 1.014 276 R CB 0.616 30.593 30.300 -0.539 0.000 1.007 276 R HN 0.519 nan 8.270 nan 0.000 0.466 277 L N 3.536 124.626 121.223 -0.222 0.000 2.005 277 L HA -0.068 4.577 4.340 0.509 0.000 0.207 277 L C 1.874 178.654 176.870 -0.150 0.000 1.072 277 L CA 1.647 56.404 54.840 -0.138 0.000 0.744 277 L CB -0.495 41.518 42.059 -0.077 0.000 0.895 277 L HN 0.651 nan 8.230 nan 0.000 0.433 278 L N -0.898 120.191 121.223 -0.223 0.000 2.013 278 L HA -0.245 4.401 4.340 0.509 0.000 0.212 278 L C 1.631 178.506 176.870 0.008 0.000 1.073 278 L CA 1.906 56.695 54.840 -0.084 0.000 0.753 278 L CB -0.541 41.485 42.059 -0.055 0.000 0.890 278 L HN 0.593 nan 8.230 nan 0.000 0.432 279 Y N -3.341 117.007 120.300 0.079 0.000 2.696 279 Y HA 0.427 5.280 4.550 0.504 0.000 0.260 279 Y C 1.090 177.016 175.900 0.042 0.000 1.165 279 Y CA -0.684 57.456 58.100 0.068 0.000 1.189 279 Y CB -0.378 38.111 38.460 0.049 0.000 1.180 279 Y HN 0.083 nan 8.280 nan 0.000 0.538 280 E N -0.831 119.389 120.200 0.032 0.000 3.590 280 E HA 0.076 4.731 4.350 0.509 0.000 0.223 280 E C 1.221 177.823 176.600 0.003 0.000 1.195 280 E CA 0.722 57.148 56.400 0.043 0.000 1.670 280 E CB -0.182 29.531 29.700 0.021 0.000 1.578 280 E HN 0.343 nan 8.360 nan 0.000 0.763 281 C N 1.459 120.750 119.300 -0.016 0.000 2.489 281 C HA -0.001 4.764 4.460 0.509 0.000 0.279 281 C C 2.424 177.436 174.990 0.036 0.000 1.266 281 C CA 0.911 59.937 59.018 0.013 0.000 1.707 281 C CB -1.267 26.476 27.740 0.004 0.000 2.059 281 C HN 0.457 nan 8.230 nan 0.000 0.481 282 N N 1.169 119.895 118.700 0.044 0.000 2.043 282 N HA -0.126 4.920 4.740 0.509 0.000 0.193 282 N C -1.024 174.536 175.510 0.082 0.000 1.037 282 N CA 1.526 54.628 53.050 0.088 0.000 0.851 282 N CB -0.750 37.819 38.487 0.135 0.000 1.027 282 N HN 0.407 nan 8.380 nan 0.000 0.422 283 P HA -0.139 nan 4.420 nan 0.000 0.215 283 P C 1.194 178.528 177.300 0.056 0.000 1.157 283 P CA 1.235 64.326 63.100 -0.014 0.000 0.868 283 P CB 0.095 31.751 31.700 -0.073 0.000 0.788 284 M N -1.115 118.506 119.600 0.036 0.000 2.159 284 M HA -0.072 4.713 4.480 0.509 0.000 0.263 284 M C 2.124 178.462 176.300 0.063 0.000 1.063 284 M CA 1.797 57.115 55.300 0.031 0.000 1.110 284 M CB -1.966 30.609 32.600 -0.042 0.000 1.374 284 M HN -0.108 nan 8.290 nan 0.000 0.411 285 A N -0.509 122.357 122.820 0.076 0.000 1.858 285 A HA -0.235 4.391 4.320 0.509 0.000 0.216 285 A C 2.182 179.819 177.584 0.088 0.000 1.190 285 A CA 1.628 53.709 52.037 0.073 0.000 0.617 285 A CB -1.314 17.733 19.000 0.077 0.000 0.827 285 A HN 0.495 nan 8.150 nan 0.000 0.443 286 Y N 0.753 121.057 120.300 0.008 0.000 2.128 286 Y HA -0.234 4.304 4.550 -0.021 0.000 0.284 286 Y C 2.380 178.279 175.900 -0.001 0.000 1.154 286 Y CA 2.129 60.232 58.100 0.005 0.000 1.149 286 Y CB -0.355 38.099 38.460 -0.008 0.000 0.976 286 Y HN 0.077 nan 8.280 nan 0.000 0.505 287 V N -0.002 120.013 119.914 0.168 0.000 2.295 287 V HA -0.375 4.051 4.120 0.509 0.000 0.246 287 V C 2.456 178.549 176.094 -0.002 0.000 1.049 287 V CA 2.011 64.363 62.300 0.087 0.000 1.024 287 V CB -0.718 31.195 31.823 0.150 0.000 0.648 287 V HN 0.420 nan 8.190 nan 0.000 0.447 288 M N -0.205 119.403 119.600 0.014 0.000 2.082 288 M HA -0.219 4.566 4.480 0.509 0.000 0.258 288 M C 2.261 178.533 176.300 -0.047 0.000 1.071 288 M CA 1.872 57.168 55.300 -0.008 0.000 1.103 288 M CB -1.325 31.280 32.600 0.007 0.000 1.307 288 M HN 0.437 nan 8.290 nan 0.000 0.409 289 E N -0.437 119.720 120.200 -0.071 0.000 2.130 289 E HA -0.208 4.447 4.350 0.509 0.000 0.196 289 E C 1.905 178.416 176.600 -0.148 0.000 0.998 289 E CA 0.909 57.248 56.400 -0.102 0.000 0.806 289 E CB -0.066 29.568 29.700 -0.110 0.000 0.738 289 E HN 0.321 nan 8.360 nan 0.000 0.459 290 K N -0.114 120.150 120.400 -0.225 0.000 2.365 290 K HA -0.013 4.612 4.320 0.509 0.000 0.199 290 K C 1.488 178.023 176.600 -0.109 0.000 1.045 290 K CA 0.673 56.831 56.287 -0.214 0.000 0.962 290 K CB 0.204 32.530 32.500 -0.291 0.000 0.759 290 K HN 0.054 nan 8.250 nan 0.000 0.469 291 A N -0.232 122.539 122.820 -0.080 0.000 2.308 291 A HA 0.369 4.995 4.320 0.509 0.000 0.217 291 A C 1.138 178.696 177.584 -0.043 0.000 1.216 291 A CA 0.691 52.696 52.037 -0.053 0.000 0.864 291 A CB 0.106 19.082 19.000 -0.041 0.000 0.902 291 A HN 0.291 nan 8.150 nan 0.000 0.499 292 G N -1.888 106.884 108.800 -0.046 0.000 2.144 292 G HA2 0.015 4.281 3.960 0.509 0.000 0.218 292 G HA3 0.015 4.281 3.960 0.509 0.000 0.218 292 G C 0.649 175.537 174.900 -0.020 0.000 0.988 292 G CA 0.228 45.309 45.100 -0.032 0.000 0.659 292 G HN 1.286 nan 8.290 nan 0.000 0.522 293 G N -1.023 107.764 108.800 -0.022 0.000 2.671 293 G HA2 0.833 5.098 3.960 0.509 0.000 0.275 293 G HA3 0.833 5.098 3.960 0.509 0.000 0.275 293 G C -0.178 174.716 174.900 -0.010 0.000 1.368 293 G CA -0.800 44.295 45.100 -0.008 0.000 1.044 293 G HN 0.447 nan 8.290 nan 0.000 0.543 294 M N -0.699 118.899 119.600 -0.002 0.000 2.550 294 M HA 0.621 5.407 4.480 0.509 0.000 0.292 294 M C -0.973 175.323 176.300 -0.008 0.000 1.221 294 M CA -0.833 54.463 55.300 -0.007 0.000 0.873 294 M CB 2.918 35.515 32.600 -0.004 0.000 1.727 294 M HN 0.606 nan 8.290 nan 0.000 0.459 295 A N 1.461 124.275 122.820 -0.010 0.000 2.569 295 A HA 0.655 5.281 4.320 0.509 0.000 0.282 295 A C -0.822 176.748 177.584 -0.024 0.000 1.165 295 A CA -0.534 51.496 52.037 -0.010 0.000 0.747 295 A CB 1.308 20.318 19.000 0.015 0.000 1.215 295 A HN 0.730 nan 8.150 nan 0.000 0.431 296 T N 0.274 114.793 114.554 -0.059 0.000 2.940 296 T HA 0.568 5.223 4.350 0.509 0.000 0.288 296 T C 1.244 175.886 174.700 -0.098 0.000 1.033 296 T CA 0.483 62.539 62.100 -0.073 0.000 1.033 296 T CB 1.284 70.101 68.868 -0.085 0.000 1.079 296 T HN 1.061 nan 8.240 nan 0.000 0.496 297 T N -0.377 114.123 114.554 -0.089 0.000 3.069 297 T HA 0.463 5.118 4.350 0.509 0.000 0.252 297 T C 1.463 176.082 174.700 -0.135 0.000 1.053 297 T CA 0.842 62.895 62.100 -0.079 0.000 0.964 297 T CB -0.078 68.770 68.868 -0.034 0.000 1.005 297 T HN 1.248 nan 8.240 nan 0.000 0.532 298 G N 1.936 110.591 108.800 -0.242 0.000 2.604 298 G HA2 -0.262 4.004 3.960 0.509 0.000 0.205 298 G HA3 -0.262 4.004 3.960 0.509 0.000 0.205 298 G C 0.982 175.474 174.900 -0.680 0.000 1.186 298 G CA 0.208 44.949 45.100 -0.598 0.000 0.753 298 G HN 0.480 nan 8.290 nan 0.000 0.526 299 K N 1.133 121.382 120.400 -0.252 0.000 2.099 299 K HA 0.260 4.885 4.320 0.509 0.000 0.203 299 K C 1.136 177.714 176.600 -0.037 0.000 1.047 299 K CA 1.341 57.596 56.287 -0.053 0.000 0.963 299 K CB 0.084 32.614 32.500 0.050 0.000 0.759 299 K HN 0.734 nan 8.250 nan 0.000 0.451 300 E N -0.095 120.082 120.200 -0.039 0.000 2.445 300 E HA 0.554 5.210 4.350 0.509 0.000 0.273 300 E C -1.437 175.149 176.600 -0.023 0.000 0.961 300 E CA -1.143 55.246 56.400 -0.018 0.000 0.807 300 E CB 1.379 31.080 29.700 0.002 0.000 1.362 300 E HN -0.021 nan 8.360 nan 0.000 0.453 301 A N 1.022 123.837 122.820 -0.007 0.000 2.477 301 A HA 0.232 4.858 4.320 0.509 0.000 0.246 301 A C 1.137 178.727 177.584 0.009 0.000 1.078 301 A CA -0.398 51.638 52.037 -0.002 0.000 0.770 301 A CB 0.431 19.437 19.000 0.009 0.000 1.011 301 A HN 0.489 nan 8.150 nan 0.000 0.494 302 V N 3.273 123.193 119.914 0.011 0.000 2.392 302 V HA -0.263 4.162 4.120 0.509 0.000 0.249 302 V C 2.219 178.341 176.094 0.046 0.000 1.059 302 V CA 2.156 64.470 62.300 0.023 0.000 1.051 302 V CB -0.877 30.963 31.823 0.028 0.000 0.658 302 V HN 0.822 nan 8.190 nan 0.000 0.455 303 L N -0.311 120.949 121.223 0.063 0.000 2.465 303 L HA -0.086 4.560 4.340 0.509 0.000 0.224 303 L C 1.889 178.804 176.870 0.075 0.000 1.145 303 L CA 0.930 55.827 54.840 0.095 0.000 0.834 303 L CB -0.539 41.592 42.059 0.121 0.000 0.944 303 L HN 0.390 nan 8.230 nan 0.000 0.451 304 D N -0.516 119.913 120.400 0.048 0.000 2.301 304 D HA 0.034 4.980 4.640 0.509 0.000 0.206 304 D C 0.955 177.270 176.300 0.024 0.000 0.979 304 D CA 0.294 54.315 54.000 0.035 0.000 0.874 304 D CB 0.423 41.239 40.800 0.027 0.000 0.968 304 D HN -0.002 nan 8.370 nan 0.000 0.510 305 V N 2.254 122.181 119.914 0.021 0.000 2.814 305 V HA -0.096 4.329 4.120 0.509 0.000 0.307 305 V C 0.807 176.902 176.094 0.003 0.000 1.089 305 V CA 0.481 62.788 62.300 0.011 0.000 1.212 305 V CB 0.794 32.623 31.823 0.009 0.000 0.912 305 V HN 0.042 nan 8.190 nan 0.000 0.497 306 I N 6.159 126.726 120.570 -0.005 0.000 2.354 306 I HA 0.324 4.799 4.170 0.509 0.000 0.286 306 I C -2.169 173.933 176.117 -0.026 0.000 1.007 306 I CA -1.915 59.374 61.300 -0.019 0.000 1.167 306 I CB 1.911 39.901 38.000 -0.016 0.000 1.320 306 I HN 0.492 nan 8.210 nan 0.000 0.458 307 P HA 0.002 nan 4.420 nan 0.000 0.261 307 P C 0.149 177.426 177.300 -0.039 0.000 1.173 307 P CA 0.492 63.563 63.100 -0.048 0.000 0.760 307 P CB 0.750 32.406 31.700 -0.074 0.000 0.783 308 T N -0.416 114.120 114.554 -0.031 0.000 3.138 308 T HA 0.075 4.731 4.350 0.509 0.000 0.245 308 T C 0.181 174.866 174.700 -0.025 0.000 0.982 308 T CA 0.531 62.618 62.100 -0.022 0.000 1.134 308 T CB -0.002 68.860 68.868 -0.011 0.000 1.032 308 T HN 0.424 nan 8.240 nan 0.000 0.442 309 D N 0.479 120.861 120.400 -0.029 0.000 2.299 309 D HA 0.347 5.292 4.640 0.509 0.000 0.243 309 D C 1.204 177.458 176.300 -0.078 0.000 0.982 309 D CA -0.868 53.108 54.000 -0.041 0.000 0.924 309 D CB 1.230 42.021 40.800 -0.016 0.000 1.238 309 D HN 0.254 nan 8.370 nan 0.000 0.484 310 I N -0.089 120.392 120.570 -0.148 0.000 2.500 310 I HA -0.007 4.468 4.170 0.509 0.000 0.252 310 I C 0.752 176.754 176.117 -0.190 0.000 1.142 310 I CA 0.730 61.913 61.300 -0.196 0.000 1.451 310 I CB -0.193 37.638 38.000 -0.282 0.000 1.093 310 I HN 0.257 nan 8.210 nan 0.000 0.430 311 H N 2.160 121.236 119.070 0.009 0.000 2.538 311 H HA 0.227 5.087 4.556 0.507 0.000 0.286 311 H C 0.462 175.754 175.328 -0.060 0.000 1.035 311 H CA -0.226 55.821 56.048 -0.002 0.000 1.169 311 H CB -0.496 29.293 29.762 0.045 0.000 1.417 311 H HN 0.570 nan 8.280 nan 0.000 0.567 312 Q N 1.756 121.558 119.800 0.003 0.000 2.333 312 Q HA -0.001 4.645 4.340 0.509 0.000 0.299 312 Q C -0.186 175.791 176.000 -0.040 0.000 1.067 312 Q CA 0.209 56.004 55.803 -0.013 0.000 0.943 312 Q CB 0.763 29.482 28.738 -0.031 0.000 1.233 312 Q HN 0.356 nan 8.270 nan 0.000 0.401 313 R N 1.334 121.826 120.500 -0.013 0.000 2.608 313 R HA 0.834 5.480 4.340 0.509 0.000 0.255 313 R C -1.037 175.260 176.300 -0.005 0.000 1.086 313 R CA -0.347 55.744 56.100 -0.016 0.000 1.125 313 R CB 1.544 31.853 30.300 0.015 0.000 1.193 313 R HN 0.729 nan 8.270 nan 0.000 0.553 314 A N 0.960 123.783 122.820 0.006 0.000 2.594 314 A HA 0.537 5.163 4.320 0.509 0.000 0.296 314 A C -2.830 174.783 177.584 0.049 0.000 1.061 314 A CA -1.491 50.559 52.037 0.020 0.000 0.689 314 A CB 1.974 20.975 19.000 0.002 0.000 1.280 314 A HN 0.373 nan 8.150 nan 0.000 0.406 315 P HA 0.584 nan 4.420 nan 0.000 0.286 315 P C -1.004 176.309 177.300 0.022 0.000 1.261 315 P CA -0.360 62.779 63.100 0.064 0.000 0.821 315 P CB 1.492 33.222 31.700 0.049 0.000 1.013 316 V N 3.933 123.857 119.914 0.017 0.000 2.808 316 V HA 0.481 4.907 4.120 0.509 0.000 0.308 316 V C -0.547 175.468 176.094 -0.132 0.000 1.099 316 V CA -0.401 61.889 62.300 -0.017 0.000 0.920 316 V CB 2.058 33.932 31.823 0.086 0.000 1.014 316 V HN 0.304 nan 8.190 nan 0.000 0.425 317 I N 5.930 126.383 120.570 -0.194 0.000 2.500 317 I HA 0.720 5.196 4.170 0.509 0.000 0.286 317 I C -0.779 175.238 176.117 -0.166 0.000 1.063 317 I CA -0.103 60.992 61.300 -0.341 0.000 1.062 317 I CB 1.771 39.312 38.000 -0.764 0.000 1.223 317 I HN 0.628 nan 8.210 nan 0.000 0.435 318 L N 3.988 125.187 121.223 -0.039 0.000 2.491 318 L HA 1.176 5.821 4.340 0.509 0.000 0.254 318 L C 0.103 177.012 176.870 0.064 0.000 1.048 318 L CA -0.401 54.454 54.840 0.025 0.000 0.855 318 L CB 1.465 43.569 42.059 0.075 0.000 1.466 318 L HN 0.796 nan 8.230 nan 0.000 0.409 319 G N -0.838 107.991 108.800 0.048 0.000 2.236 319 G HA2 0.128 4.393 3.960 0.509 0.000 0.231 319 G HA3 0.128 4.393 3.960 0.509 0.000 0.231 319 G C -1.033 173.891 174.900 0.041 0.000 1.334 319 G CA -0.372 44.761 45.100 0.057 0.000 1.137 319 G HN 0.844 nan 8.290 nan 0.000 0.482 320 S N 2.770 118.503 115.700 0.055 0.000 2.552 320 S HA 0.345 5.120 4.470 0.509 0.000 0.289 320 S C -1.052 173.581 174.600 0.055 0.000 1.304 320 S CA 0.214 58.444 58.200 0.050 0.000 1.063 320 S CB 1.482 64.721 63.200 0.064 0.000 0.848 320 S HN 0.429 nan 8.310 nan 0.000 0.499 321 P HA -0.172 nan 4.420 nan 0.000 0.208 321 P C 0.938 178.272 177.300 0.057 0.000 1.180 321 P CA 1.157 64.279 63.100 0.038 0.000 0.935 321 P CB 0.019 31.736 31.700 0.028 0.000 0.785 322 D N -0.739 119.702 120.400 0.068 0.000 2.191 322 D HA -0.207 4.738 4.640 0.509 0.000 0.190 322 D C 1.658 178.033 176.300 0.124 0.000 1.007 322 D CA 1.396 55.450 54.000 0.089 0.000 0.865 322 D CB -1.014 39.844 40.800 0.097 0.000 0.929 322 D HN 0.251 nan 8.370 nan 0.000 0.447 323 D N -0.310 120.184 120.400 0.156 0.000 2.117 323 D HA -0.090 4.855 4.640 0.509 0.000 0.197 323 D C 2.263 178.639 176.300 0.127 0.000 0.987 323 D CA 0.559 54.693 54.000 0.224 0.000 0.829 323 D CB -0.115 40.853 40.800 0.280 0.000 0.961 323 D HN 0.114 nan 8.370 nan 0.000 0.460 324 V N 1.295 121.248 119.914 0.065 0.000 2.427 324 V HA -0.180 4.245 4.120 0.509 0.000 0.248 324 V C 2.648 178.775 176.094 0.055 0.000 1.051 324 V CA 0.939 63.242 62.300 0.006 0.000 1.048 324 V CB -0.341 31.475 31.823 -0.011 0.000 0.666 324 V HN 0.162 nan 8.190 nan 0.000 0.456 325 L N -0.176 121.082 121.223 0.059 0.000 2.017 325 L HA -0.199 4.446 4.340 0.509 0.000 0.208 325 L C 2.607 179.511 176.870 0.057 0.000 1.073 325 L CA 2.014 56.887 54.840 0.055 0.000 0.745 325 L CB -0.624 41.465 42.059 0.050 0.000 0.894 325 L HN 0.388 nan 8.230 nan 0.000 0.432 326 E N -0.166 120.085 120.200 0.086 0.000 2.209 326 E HA -0.278 4.377 4.350 0.509 0.000 0.196 326 E C 2.024 178.657 176.600 0.055 0.000 0.993 326 E CA 1.184 57.652 56.400 0.113 0.000 0.819 326 E CB -0.009 29.818 29.700 0.211 0.000 0.745 326 E HN 0.410 nan 8.360 nan 0.000 0.477 327 F N 0.832 120.625 119.950 -0.262 0.000 2.074 327 F HA -0.076 4.759 4.527 0.514 0.000 0.290 327 F C 1.917 177.593 175.800 -0.207 0.000 1.118 327 F CA 1.199 58.865 58.000 -0.556 0.000 1.199 327 F CB -0.438 38.126 39.000 -0.726 0.000 1.012 327 F HN -0.068 nan 8.300 nan 0.000 0.472 328 L N 0.537 121.725 121.223 -0.058 0.000 2.089 328 L HA -0.295 4.350 4.340 0.509 0.000 0.213 328 L C 2.462 179.290 176.870 -0.070 0.000 1.079 328 L CA 1.772 56.576 54.840 -0.061 0.000 0.758 328 L CB -0.902 41.182 42.059 0.043 0.000 0.891 328 L HN 0.198 nan 8.230 nan 0.000 0.433 329 K N 0.535 120.901 120.400 -0.057 0.000 2.001 329 K HA -0.180 4.446 4.320 0.509 0.000 0.214 329 K C 1.829 178.396 176.600 -0.055 0.000 1.050 329 K CA 2.004 58.275 56.287 -0.026 0.000 0.934 329 K CB -0.693 31.809 32.500 0.002 0.000 0.718 329 K HN 0.059 nan 8.250 nan 0.000 0.443 330 V N 0.416 120.256 119.914 -0.123 0.000 2.490 330 V HA -0.216 4.209 4.120 0.509 0.000 0.250 330 V C 2.074 178.046 176.094 -0.203 0.000 1.061 330 V CA 1.922 64.143 62.300 -0.131 0.000 1.064 330 V CB -0.671 31.052 31.823 -0.167 0.000 0.670 330 V HN 0.392 nan 8.190 nan 0.000 0.461 331 Y N 1.243 121.239 120.300 -0.508 0.000 2.181 331 Y HA -0.250 4.609 4.550 0.515 0.000 0.288 331 Y C 2.542 178.352 175.900 -0.151 0.000 1.146 331 Y CA 2.167 60.004 58.100 -0.439 0.000 1.164 331 Y CB 0.017 38.188 38.460 -0.482 0.000 0.982 331 Y HN 0.359 nan 8.280 nan 0.000 0.515 332 E N 0.172 120.368 120.200 -0.005 0.000 2.051 332 E HA -0.260 4.395 4.350 0.509 0.000 0.192 332 E C 2.054 178.626 176.600 -0.047 0.000 0.991 332 E CA 1.212 57.601 56.400 -0.018 0.000 0.799 332 E CB -0.271 29.445 29.700 0.028 0.000 0.748 332 E HN 0.347 nan 8.360 nan 0.000 0.449 333 K N 0.763 121.166 120.400 0.004 0.000 2.374 333 K HA -0.192 4.434 4.320 0.509 0.000 0.202 333 K C 0.468 177.024 176.600 -0.073 0.000 1.044 333 K CA 1.238 57.526 56.287 0.002 0.000 0.933 333 K CB -0.069 32.471 32.500 0.067 0.000 0.745 333 K HN 0.351 nan 8.250 nan 0.000 0.474 334 H N -1.437 117.505 119.070 -0.213 0.000 2.587 334 H HA 0.302 5.164 4.556 0.510 0.000 0.245 334 H C 0.003 175.164 175.328 -0.278 0.000 1.238 334 H CA 0.091 56.004 56.048 -0.224 0.000 0.963 334 H CB 0.703 30.320 29.762 -0.241 0.000 1.904 334 H HN 0.259 nan 8.280 nan 0.000 0.584 335 S N 0.000 115.619 115.700 -0.135 0.000 2.498 335 S HA 0.000 4.775 4.470 0.509 0.000 0.327 335 S CA 0.000 nan 58.200 nan 0.000 1.107 335 S CB 0.000 nan 63.200 nan 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517