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 1s7g_1_D DATA FIRST_RESID 2 DATA SEQUENCE EDEIRKAAEI LAKSKHAVVF TGAGISAXXX XXXXXXXXGL WRKYDPEEVA DATA SEQUENCE SISGFKRNPR AFWEFSMEMK DKLFAEPNPA HYAIAELERM GIVKAVITQN DATA SEQUENCE IDMLHQRAGS RRVLELHGSM DKLDCLDCHE TYDWSEFVED FNKGEIPRCR DATA SEQUENCE KCGSYYVKPR VVLFGEPLPQ RTLFEAIEEA KHCDAFMVVG SSLVVYPAAE DATA SEQUENCE LPYIAKKAGA KMIIVNAEPT MADPIFDVKI IGKAGEVLPK IVEEVKRLRS DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.002 0.000 1.382 2 E CA 0.000 56.400 56.400 0.000 0.000 0.976 2 E CB 0.000 29.700 29.700 0.001 0.000 0.812 3 D N 0.652 121.053 120.400 0.002 0.000 2.077 3 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 3 D C 1.812 178.115 176.300 0.005 0.000 0.989 3 D CA 1.798 55.801 54.000 0.004 0.000 0.831 3 D CB 0.045 40.848 40.800 0.005 0.000 0.979 3 D HN 0.392 nan 8.370 nan 0.000 0.449 4 E N 0.432 120.634 120.200 0.004 0.000 2.118 4 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 4 E C 2.225 178.827 176.600 0.004 0.000 0.992 4 E CA 0.439 56.843 56.400 0.005 0.000 0.804 4 E CB -0.196 29.505 29.700 0.001 0.000 0.741 4 E HN 0.446 nan 8.360 nan 0.000 0.458 5 I N 0.233 120.803 120.570 0.000 0.000 2.286 5 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 5 I C 2.815 178.934 176.117 0.003 0.000 1.115 5 I CA 1.480 62.779 61.300 -0.001 0.000 1.392 5 I CB -0.434 37.565 38.000 -0.003 0.000 1.065 5 I HN 0.151 nan 8.210 nan 0.000 0.418 6 R N 1.485 121.988 120.500 0.005 0.000 2.075 6 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 6 R C 2.078 178.384 176.300 0.010 0.000 1.126 6 R CA 1.624 57.728 56.100 0.006 0.000 0.963 6 R CB -1.155 29.149 30.300 0.006 0.000 0.858 6 R HN 0.409 nan 8.270 nan 0.000 0.435 7 K N 0.216 120.623 120.400 0.012 0.000 2.057 7 K HA 0.048 4.367 4.320 -0.000 0.000 0.207 7 K C 2.633 179.245 176.600 0.020 0.000 1.049 7 K CA 1.193 57.490 56.287 0.016 0.000 0.931 7 K CB -0.249 32.263 32.500 0.019 0.000 0.714 7 K HN 0.417 nan 8.250 nan 0.000 0.440 8 A N 1.732 124.563 122.820 0.018 0.000 1.908 8 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 8 A C 2.422 180.017 177.584 0.017 0.000 1.181 8 A CA 1.943 53.992 52.037 0.020 0.000 0.627 8 A CB -0.807 18.200 19.000 0.012 0.000 0.818 8 A HN 0.336 nan 8.150 nan 0.000 0.445 9 A N -0.795 122.032 122.820 0.012 0.000 1.902 9 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 9 A C 2.173 179.765 177.584 0.013 0.000 1.181 9 A CA 2.476 54.519 52.037 0.010 0.000 0.623 9 A CB -1.151 17.854 19.000 0.007 0.000 0.818 9 A HN 0.783 nan 8.150 nan 0.000 0.443 10 E N 0.108 120.317 120.200 0.014 0.000 2.085 10 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 10 E C 1.846 178.457 176.600 0.018 0.000 0.994 10 E CA 1.541 57.950 56.400 0.015 0.000 0.801 10 E CB -0.828 28.880 29.700 0.015 0.000 0.743 10 E HN 0.711 nan 8.360 nan 0.000 0.453 11 I N -0.086 120.498 120.570 0.023 0.000 2.202 11 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 11 I C 2.758 178.892 176.117 0.029 0.000 1.091 11 I CA 1.076 62.394 61.300 0.029 0.000 1.368 11 I CB -0.123 37.901 38.000 0.040 0.000 1.058 11 I HN 0.233 nan 8.210 nan 0.000 0.410 12 L N 0.422 121.660 121.223 0.024 0.000 2.093 12 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 12 L C 2.786 179.665 176.870 0.015 0.000 1.085 12 L CA 1.191 56.042 54.840 0.019 0.000 0.755 12 L CB -0.677 41.389 42.059 0.011 0.000 0.904 12 L HN 0.229 nan 8.230 nan 0.000 0.435 13 A N 0.390 123.218 122.820 0.014 0.000 2.015 13 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 13 A C 2.487 180.079 177.584 0.013 0.000 1.163 13 A CA 2.033 54.077 52.037 0.012 0.000 0.646 13 A CB -0.524 18.482 19.000 0.010 0.000 0.806 13 A HN 0.376 nan 8.150 nan 0.000 0.448 14 K N 0.201 120.611 120.400 0.017 0.000 2.379 14 K HA 0.298 4.618 4.320 -0.000 0.000 0.194 14 K C 0.949 177.563 176.600 0.023 0.000 1.031 14 K CA 0.824 57.121 56.287 0.018 0.000 1.037 14 K CB -0.738 31.773 32.500 0.018 0.000 0.824 14 K HN 0.780 nan 8.250 nan 0.000 0.516 15 S N -1.222 114.494 115.700 0.027 0.000 2.616 15 S HA 0.585 5.055 4.470 -0.000 0.000 0.277 15 S C 0.873 175.494 174.600 0.035 0.000 1.234 15 S CA 0.076 58.298 58.200 0.037 0.000 1.028 15 S CB 1.719 64.948 63.200 0.048 0.000 0.988 15 S HN 0.494 nan 8.310 nan 0.000 0.522 16 K N -0.199 120.232 120.400 0.051 0.000 2.438 16 K HA 0.282 4.602 4.320 -0.000 0.000 0.206 16 K C 0.382 177.026 176.600 0.074 0.000 1.081 16 K CA 0.137 56.452 56.287 0.048 0.000 1.053 16 K CB -0.376 32.151 32.500 0.046 0.000 0.908 16 K HN 0.948 nan 8.250 nan 0.000 0.556 17 H N 0.016 119.085 119.070 -0.002 0.000 2.823 17 H HA 0.603 5.159 4.556 0.000 0.000 0.222 17 H C -0.279 175.071 175.328 0.037 0.000 1.414 17 H CA -0.238 55.810 56.048 0.000 0.000 1.289 17 H CB 0.276 30.013 29.762 -0.043 0.000 1.970 17 H HN 0.441 nan 8.280 nan 0.000 0.517 18 A N 0.992 123.830 122.820 0.030 0.000 2.371 18 A HA 0.585 4.905 4.320 -0.000 0.000 0.257 18 A C -0.533 177.054 177.584 0.005 0.000 1.089 18 A CA -0.331 51.733 52.037 0.046 0.000 0.794 18 A CB 0.653 19.660 19.000 0.012 0.000 1.029 18 A HN 0.275 nan 8.150 nan 0.000 0.488 19 V N 2.177 122.104 119.914 0.023 0.000 2.656 19 V HA 0.478 4.598 4.120 -0.000 0.000 0.307 19 V C -0.496 175.444 176.094 -0.256 0.000 1.051 19 V CA -0.517 61.754 62.300 -0.050 0.000 0.893 19 V CB 1.773 33.660 31.823 0.108 0.000 0.999 19 V HN 0.673 nan 8.190 nan 0.000 0.426 20 V N 4.512 124.271 119.914 -0.258 0.000 2.495 20 V HA 0.514 4.634 4.120 -0.000 0.000 0.298 20 V C -0.807 175.106 176.094 -0.302 0.000 1.031 20 V CA -0.581 61.535 62.300 -0.307 0.000 0.871 20 V CB 1.738 33.435 31.823 -0.211 0.000 0.988 20 V HN 0.726 nan 8.190 nan 0.000 0.432 21 F N 4.316 123.994 119.950 -0.454 0.000 2.444 21 F HA 0.736 5.262 4.527 -0.000 0.000 0.342 21 F C 0.296 175.995 175.800 -0.169 0.000 1.121 21 F CA -0.110 57.720 58.000 -0.283 0.000 0.997 21 F CB 1.745 40.617 39.000 -0.214 0.000 1.130 21 F HN 0.608 nan 8.300 nan 0.000 0.454 22 T N 2.332 116.384 114.554 -0.837 0.000 2.893 22 T HA 0.868 5.218 4.350 -0.000 0.000 0.291 22 T C -0.188 174.168 174.700 -0.574 0.000 1.028 22 T CA -0.540 61.278 62.100 -0.469 0.000 0.995 22 T CB 1.535 70.312 68.868 -0.152 0.000 1.051 22 T HN 0.851 nan 8.240 nan 0.000 0.470 23 G N -0.032 108.639 108.800 -0.216 0.000 3.075 23 G HA2 0.630 4.589 3.960 -0.000 0.000 0.253 23 G HA3 0.630 4.589 3.960 -0.000 0.000 0.253 23 G C 0.978 175.847 174.900 -0.052 0.000 1.353 23 G CA -0.471 44.570 45.100 -0.098 0.000 1.051 23 G HN 1.018 nan 8.290 nan 0.000 0.553 24 A N -0.915 121.902 122.820 -0.005 0.000 2.015 24 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 24 A C 2.361 179.940 177.584 -0.008 0.000 1.163 24 A CA 2.075 54.111 52.037 -0.002 0.000 0.646 24 A CB -0.805 18.207 19.000 0.019 0.000 0.806 24 A HN 1.188 nan 8.150 nan 0.000 0.448 25 G N -0.521 108.276 108.800 -0.004 0.000 2.708 25 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.210 25 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.210 25 G C 1.319 176.196 174.900 -0.037 0.000 1.141 25 G CA 0.801 45.894 45.100 -0.012 0.000 0.788 25 G HN 0.553 nan 8.290 nan 0.000 0.531 26 I N -0.046 120.487 120.570 -0.061 0.000 2.400 26 I HA 0.004 4.174 4.170 -0.000 0.000 0.248 26 I C 1.475 177.541 176.117 -0.084 0.000 1.109 26 I CA 0.573 61.803 61.300 -0.118 0.000 1.425 26 I CB 0.254 38.124 38.000 -0.217 0.000 1.094 26 I HN 0.004 nan 8.210 nan 0.000 0.425 27 S N 2.678 118.363 115.700 -0.025 0.000 2.967 27 S HA 0.346 4.816 4.470 -0.000 0.000 0.254 27 S C 0.581 175.185 174.600 0.007 0.000 1.089 27 S CA 0.041 58.258 58.200 0.029 0.000 1.183 27 S CB -0.753 62.468 63.200 0.036 0.000 0.848 27 S HN 0.463 nan 8.310 nan 0.000 0.477 41 L N 1.069 122.232 121.223 -0.100 0.000 2.012 41 L HA 0.117 4.457 4.340 -0.000 0.000 0.210 41 L C 2.049 178.877 176.870 -0.070 0.000 1.073 41 L CA 1.873 56.609 54.840 -0.174 0.000 0.748 41 L CB -0.317 41.434 42.059 -0.514 0.000 0.891 41 L HN 0.668 nan 8.230 nan 0.000 0.431 42 W N -0.959 120.429 121.300 0.147 0.000 3.204 42 W HA 0.068 4.728 4.660 0.000 0.000 0.249 42 W C 2.241 178.792 176.519 0.053 0.000 1.322 42 W CA -0.499 56.903 57.345 0.095 0.000 1.593 42 W CB 0.013 29.506 29.460 0.054 0.000 1.122 42 W HN 0.036 nan 8.180 nan 0.000 0.710 43 R N 0.293 120.919 120.500 0.210 0.000 2.206 43 R HA 0.022 4.362 4.340 -0.000 0.000 0.198 43 R C 1.949 178.279 176.300 0.050 0.000 0.986 43 R CA 0.635 56.801 56.100 0.112 0.000 1.029 43 R CB 0.072 30.412 30.300 0.066 0.000 0.966 43 R HN 0.172 nan 8.270 nan 0.000 0.487 44 K N -0.657 119.753 120.400 0.017 0.000 2.211 44 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 44 K C -0.318 176.103 176.600 -0.298 0.000 1.052 44 K CA 0.804 56.984 56.287 -0.178 0.000 0.973 44 K CB 0.353 32.689 32.500 -0.272 0.000 0.766 44 K HN -0.086 nan 8.250 nan 0.000 0.466 45 Y N 0.120 120.499 120.300 0.131 0.000 2.562 45 Y HA 0.229 4.779 4.550 -0.000 0.000 0.343 45 Y C -0.700 175.301 175.900 0.169 0.000 1.025 45 Y CA -1.517 56.657 58.100 0.123 0.000 1.082 45 Y CB 1.395 39.886 38.460 0.051 0.000 1.264 45 Y HN -0.101 nan 8.280 nan 0.000 0.478 46 D N 3.963 124.503 120.400 0.234 0.000 2.380 46 D HA 0.166 4.806 4.640 -0.000 0.000 0.230 46 D C -1.744 174.537 176.300 -0.032 0.000 1.154 46 D CA -2.441 51.608 54.000 0.082 0.000 0.859 46 D CB 1.431 42.251 40.800 0.033 0.000 1.045 46 D HN 0.228 nan 8.370 nan 0.000 0.495 47 P HA -0.216 nan 4.420 nan 0.000 0.216 47 P C 1.070 178.171 177.300 -0.332 0.000 1.150 47 P CA 1.009 63.700 63.100 -0.681 0.000 0.843 47 P CB 0.496 31.245 31.700 -1.585 0.000 0.787 48 E N -0.000 120.032 120.200 -0.281 0.000 2.265 48 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 48 E C 1.766 178.340 176.600 -0.043 0.000 0.996 48 E CA 1.255 57.562 56.400 -0.155 0.000 0.832 48 E CB -0.320 29.293 29.700 -0.145 0.000 0.756 48 E HN 0.188 nan 8.360 nan 0.000 0.491 49 E N -0.927 119.258 120.200 -0.024 0.000 2.290 49 E HA 0.025 4.375 4.350 -0.000 0.000 0.199 49 E C 2.028 178.675 176.600 0.078 0.000 0.912 49 E CA 1.090 57.511 56.400 0.035 0.000 0.924 49 E CB 0.405 30.127 29.700 0.038 0.000 0.901 49 E HN 0.345 nan 8.360 nan 0.000 0.487 50 V N -2.098 117.835 119.914 0.031 0.000 3.471 50 V HA 0.454 4.574 4.120 -0.000 0.000 0.258 50 V C 1.455 177.660 176.094 0.186 0.000 1.192 50 V CA 0.912 63.238 62.300 0.043 0.000 1.116 50 V CB 0.385 32.032 31.823 -0.293 0.000 0.792 50 V HN 0.084 nan 8.190 nan 0.000 0.459 51 A N 0.689 123.595 122.820 0.144 0.000 2.624 51 A HA 0.666 4.986 4.320 -0.000 0.000 0.287 51 A C 0.764 178.459 177.584 0.184 0.000 1.087 51 A CA 0.466 52.651 52.037 0.246 0.000 0.964 51 A CB -0.055 19.115 19.000 0.284 0.000 1.231 51 A HN 0.758 nan 8.150 nan 0.000 0.551 52 S N -1.139 114.666 115.700 0.175 0.000 2.607 52 S HA 0.575 5.045 4.470 -0.000 0.000 0.303 52 S C 0.744 175.389 174.600 0.075 0.000 1.086 52 S CA -0.360 57.925 58.200 0.141 0.000 0.995 52 S CB 1.159 64.438 63.200 0.131 0.000 1.084 52 S HN 0.406 nan 8.310 nan 0.000 0.507 53 I N 2.139 122.725 120.570 0.025 0.000 2.394 53 I HA -0.083 4.087 4.170 -0.000 0.000 0.251 53 I C 2.368 178.540 176.117 0.091 0.000 1.136 53 I CA 2.035 63.345 61.300 0.016 0.000 1.425 53 I CB -0.722 37.256 38.000 -0.037 0.000 1.079 53 I HN 0.898 nan 8.210 nan 0.000 0.425 54 S N -0.145 115.596 115.700 0.068 0.000 2.368 54 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 54 S C 2.268 176.923 174.600 0.092 0.000 1.029 54 S CA 0.762 59.000 58.200 0.063 0.000 0.988 54 S CB -1.617 61.603 63.200 0.033 0.000 0.838 54 S HN 0.456 nan 8.310 nan 0.000 0.462 55 G N 0.379 109.241 108.800 0.104 0.000 2.432 55 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.219 55 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.219 55 G C 1.193 176.192 174.900 0.164 0.000 1.135 55 G CA 0.671 45.839 45.100 0.114 0.000 0.767 55 G HN 0.517 nan 8.290 nan 0.000 0.550 56 F N 1.447 121.433 119.950 0.060 0.000 2.186 56 F HA 0.102 4.629 4.527 0.000 0.000 0.299 56 F C 2.609 178.526 175.800 0.196 0.000 1.090 56 F CA 1.411 59.467 58.000 0.093 0.000 1.307 56 F CB 0.142 39.121 39.000 -0.034 0.000 1.019 56 F HN 0.006 nan 8.300 nan 0.000 0.489 57 K N -0.322 120.227 120.400 0.248 0.000 2.217 57 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 57 K C 2.172 178.877 176.600 0.174 0.000 1.051 57 K CA 0.792 57.163 56.287 0.140 0.000 0.952 57 K CB -0.143 32.374 32.500 0.028 0.000 0.736 57 K HN 0.228 nan 8.250 nan 0.000 0.453 58 R N 1.037 121.611 120.500 0.123 0.000 2.062 58 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 58 R C 0.389 176.737 176.300 0.080 0.000 1.125 58 R CA 1.041 57.197 56.100 0.093 0.000 0.966 58 R CB 0.244 30.583 30.300 0.065 0.000 0.861 58 R HN 0.101 nan 8.270 nan 0.000 0.433 59 N N -1.037 117.688 118.700 0.042 0.000 2.875 59 N HA 0.097 4.837 4.740 -0.000 0.000 0.253 59 N C -2.405 173.043 175.510 -0.103 0.000 1.296 59 N CA -1.069 51.966 53.050 -0.025 0.000 0.816 59 N CB 1.706 40.195 38.487 0.002 0.000 1.504 59 N HN -0.112 nan 8.380 nan 0.000 0.582 60 P HA -0.149 nan 4.420 nan 0.000 0.220 60 P C 0.806 178.119 177.300 0.022 0.000 1.148 60 P CA 0.905 63.694 63.100 -0.518 0.000 0.803 60 P CB 0.307 31.603 31.700 -0.674 0.000 0.782 61 R N 0.016 120.533 120.500 0.027 0.000 2.152 61 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 61 R C 2.513 178.921 176.300 0.180 0.000 1.117 61 R CA 1.265 57.441 56.100 0.126 0.000 0.981 61 R CB -0.880 29.417 30.300 -0.005 0.000 0.870 61 R HN 0.168 nan 8.270 nan 0.000 0.451 62 A N 1.097 124.002 122.820 0.143 0.000 1.877 62 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 62 A C 1.965 179.687 177.584 0.230 0.000 1.186 62 A CA 1.163 53.301 52.037 0.168 0.000 0.620 62 A CB -0.631 18.449 19.000 0.134 0.000 0.822 62 A HN 0.398 nan 8.150 nan 0.000 0.443 63 F N -0.989 119.046 119.950 0.141 0.000 2.134 63 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 63 F C 1.988 177.866 175.800 0.130 0.000 1.097 63 F CA 1.742 59.830 58.000 0.146 0.000 1.264 63 F CB -0.396 38.686 39.000 0.137 0.000 1.001 63 F HN 0.378 nan 8.300 nan 0.000 0.479 64 W N 0.909 122.331 121.300 0.203 0.000 2.402 64 W HA -0.071 4.589 4.660 -0.000 0.000 0.286 64 W C 2.559 179.095 176.519 0.029 0.000 1.221 64 W CA 1.113 58.521 57.345 0.104 0.000 1.257 64 W CB -0.320 29.300 29.460 0.266 0.000 1.120 64 W HN 0.129 nan 8.180 nan 0.000 0.551 65 E N 0.219 120.571 120.200 0.254 0.000 2.072 65 E HA -0.233 4.117 4.350 -0.000 0.000 0.190 65 E C 1.981 178.649 176.600 0.113 0.000 0.982 65 E CA 1.172 57.668 56.400 0.160 0.000 0.803 65 E CB -0.455 29.342 29.700 0.161 0.000 0.755 65 E HN 0.336 nan 8.360 nan 0.000 0.453 66 F N 0.928 120.808 119.950 -0.117 0.000 2.095 66 F HA -0.231 4.296 4.527 0.000 0.000 0.298 66 F C 2.328 177.938 175.800 -0.316 0.000 1.104 66 F CA 1.656 59.448 58.000 -0.346 0.000 1.232 66 F CB -0.111 38.629 39.000 -0.434 0.000 0.987 66 F HN -0.014 nan 8.300 nan 0.000 0.475 67 S N 1.024 116.434 115.700 -0.483 0.000 2.368 67 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 67 S C 1.922 176.512 174.600 -0.016 0.000 1.030 67 S CA 1.732 59.687 58.200 -0.408 0.000 0.999 67 S CB -0.369 62.654 63.200 -0.293 0.000 0.844 67 S HN 0.422 nan 8.310 nan 0.000 0.459 68 M N 1.060 120.670 119.600 0.016 0.000 2.117 68 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 68 M C 2.112 178.326 176.300 -0.144 0.000 1.065 68 M CA 1.424 56.591 55.300 -0.222 0.000 1.114 68 M CB -0.488 31.931 32.600 -0.302 0.000 1.361 68 M HN 0.295 nan 8.290 nan 0.000 0.408 69 E N -0.340 119.805 120.200 -0.091 0.000 2.268 69 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 69 E C 1.170 177.729 176.600 -0.068 0.000 0.995 69 E CA 0.688 57.069 56.400 -0.030 0.000 0.836 69 E CB 0.142 29.909 29.700 0.111 0.000 0.763 69 E HN 0.416 nan 8.360 nan 0.000 0.491 70 M N 0.613 120.096 119.600 -0.195 0.000 2.484 70 M HA 0.079 4.559 4.480 -0.000 0.000 0.307 70 M C 1.202 177.408 176.300 -0.157 0.000 1.149 70 M CA 0.297 55.462 55.300 -0.226 0.000 0.972 70 M CB 0.237 32.544 32.600 -0.489 0.000 1.400 70 M HN 0.018 nan 8.290 nan 0.000 0.508 71 K N -0.031 120.330 120.400 -0.064 0.000 2.281 71 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 71 K C -0.041 176.556 176.600 -0.005 0.000 1.046 71 K CA 1.394 57.702 56.287 0.035 0.000 0.938 71 K CB 0.124 32.706 32.500 0.137 0.000 0.737 71 K HN 0.189 nan 8.250 nan 0.000 0.458 72 D N 0.010 120.389 120.400 -0.035 0.000 4.846 72 D HA -0.196 4.444 4.640 -0.000 0.000 0.139 72 D C 0.035 176.316 176.300 -0.032 0.000 0.655 72 D CA 2.542 56.521 54.000 -0.035 0.000 1.183 72 D CB -1.174 39.603 40.800 -0.037 0.000 0.735 72 D HN 0.442 nan 8.370 nan 0.000 0.572 73 K N 1.063 121.446 120.400 -0.028 0.000 2.318 73 K HA 0.747 5.067 4.320 -0.000 0.000 0.249 73 K C 0.009 176.565 176.600 -0.073 0.000 0.942 73 K CA -0.461 55.801 56.287 -0.040 0.000 0.808 73 K CB 1.050 33.541 32.500 -0.015 0.000 1.189 73 K HN 0.336 nan 8.250 nan 0.000 0.428 74 L N 1.634 122.758 121.223 -0.165 0.000 2.395 74 L HA 0.424 4.764 4.340 -0.000 0.000 0.269 74 L C -0.126 176.565 176.870 -0.298 0.000 1.133 74 L CA -0.287 54.306 54.840 -0.413 0.000 0.812 74 L CB -0.020 41.566 42.059 -0.787 0.000 1.125 74 L HN 0.910 nan 8.230 nan 0.000 0.452 75 F N 0.137 120.124 119.950 0.061 0.000 3.093 75 F HA -0.248 4.279 4.527 -0.000 0.000 0.287 75 F C 1.061 176.886 175.800 0.041 0.000 0.882 75 F CA 0.245 58.276 58.000 0.051 0.000 1.063 75 F CB -2.472 36.550 39.000 0.037 0.000 1.097 75 F HN 0.568 nan 8.300 nan 0.000 0.604 76 A N 0.648 123.548 122.820 0.133 0.000 2.583 76 A HA 0.388 4.708 4.320 -0.000 0.000 0.231 76 A C 0.727 178.351 177.584 0.068 0.000 1.065 76 A CA 0.937 53.019 52.037 0.075 0.000 0.760 76 A CB 0.253 19.269 19.000 0.027 0.000 1.001 76 A HN 0.637 nan 8.150 nan 0.000 0.509 77 E N 0.649 120.866 120.200 0.028 0.000 2.445 77 E HA 0.592 4.942 4.350 -0.000 0.000 0.279 77 E C -3.115 173.436 176.600 -0.082 0.000 1.018 77 E CA -2.171 54.229 56.400 0.001 0.000 0.816 77 E CB 0.272 30.018 29.700 0.076 0.000 1.356 77 E HN 0.345 nan 8.360 nan 0.000 0.462 78 P HA 0.083 nan 4.420 nan 0.000 0.269 78 P C -1.006 176.284 177.300 -0.017 0.000 1.215 78 P CA -0.133 62.726 63.100 -0.401 0.000 0.780 78 P CB 0.349 31.620 31.700 -0.713 0.000 0.898 79 N N 2.095 120.901 118.700 0.177 0.000 2.604 79 N HA 0.344 5.084 4.740 -0.000 0.000 0.297 79 N C -2.030 173.642 175.510 0.269 0.000 1.266 79 N CA -1.871 51.311 53.050 0.221 0.000 0.961 79 N CB -0.632 37.950 38.487 0.159 0.000 1.166 79 N HN 0.110 nan 8.380 nan 0.000 0.601 80 P HA -0.125 nan 4.420 nan 0.000 0.223 80 P C 0.683 178.055 177.300 0.120 0.000 1.144 80 P CA 1.311 64.534 63.100 0.205 0.000 0.783 80 P CB -0.116 31.651 31.700 0.111 0.000 0.771 81 A N -0.085 122.743 122.820 0.014 0.000 1.897 81 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 81 A C 2.002 179.507 177.584 -0.131 0.000 1.181 81 A CA 1.284 53.266 52.037 -0.093 0.000 0.620 81 A CB -1.686 17.194 19.000 -0.199 0.000 0.821 81 A HN 0.192 nan 8.150 nan 0.000 0.443 82 H N -2.014 116.987 119.070 -0.115 0.000 2.353 82 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 82 H C 1.801 177.025 175.328 -0.174 0.000 1.090 82 H CA 2.389 58.305 56.048 -0.219 0.000 1.327 82 H CB -0.336 29.150 29.762 -0.459 0.000 1.383 82 H HN 0.652 nan 8.280 nan 0.000 0.508 83 Y N -0.007 120.360 120.300 0.112 0.000 2.242 83 Y HA -0.167 4.383 4.550 0.000 0.000 0.291 83 Y C 2.686 178.608 175.900 0.038 0.000 1.137 83 Y CA 0.485 58.623 58.100 0.063 0.000 1.181 83 Y CB -0.160 38.325 38.460 0.042 0.000 0.989 83 Y HN 0.260 nan 8.280 nan 0.000 0.527 84 A N 0.266 123.181 122.820 0.159 0.000 1.902 84 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 84 A C 2.148 179.763 177.584 0.051 0.000 1.181 84 A CA 1.666 53.753 52.037 0.083 0.000 0.623 84 A CB -0.956 18.071 19.000 0.045 0.000 0.818 84 A HN 0.498 nan 8.150 nan 0.000 0.443 85 I N -0.368 120.224 120.570 0.037 0.000 2.252 85 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 85 I C 2.938 179.073 176.117 0.030 0.000 1.102 85 I CA 0.939 62.250 61.300 0.018 0.000 1.385 85 I CB -0.295 37.716 38.000 0.019 0.000 1.064 85 I HN 0.348 nan 8.210 nan 0.000 0.414 86 A N 0.423 123.281 122.820 0.062 0.000 1.933 86 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 86 A C 2.206 179.824 177.584 0.056 0.000 1.175 86 A CA 2.021 54.095 52.037 0.062 0.000 0.628 86 A CB -0.502 18.551 19.000 0.088 0.000 0.814 86 A HN 0.404 nan 8.150 nan 0.000 0.444 87 E N 0.273 120.514 120.200 0.070 0.000 2.077 87 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 87 E C 1.804 178.420 176.600 0.026 0.000 0.989 87 E CA 1.161 57.593 56.400 0.053 0.000 0.800 87 E CB -0.433 29.302 29.700 0.059 0.000 0.746 87 E HN 0.592 nan 8.360 nan 0.000 0.452 88 L N 0.479 121.712 121.223 0.017 0.000 2.083 88 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 88 L C 2.670 179.534 176.870 -0.010 0.000 1.083 88 L CA 1.810 56.650 54.840 0.000 0.000 0.752 88 L CB -0.453 41.600 42.059 -0.010 0.000 0.899 88 L HN 0.320 nan 8.230 nan 0.000 0.433 89 E N 0.486 120.679 120.200 -0.012 0.000 2.072 89 E HA -0.261 4.089 4.350 -0.000 0.000 0.191 89 E C 2.363 178.956 176.600 -0.012 0.000 0.985 89 E CA 0.830 57.216 56.400 -0.024 0.000 0.801 89 E CB 0.026 29.711 29.700 -0.025 0.000 0.750 89 E HN 0.289 nan 8.360 nan 0.000 0.452 90 R N 0.113 120.615 120.500 0.003 0.000 2.096 90 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 90 R C 2.049 178.351 176.300 0.003 0.000 1.127 90 R CA 1.602 57.707 56.100 0.008 0.000 0.968 90 R CB -0.133 30.179 30.300 0.020 0.000 0.861 90 R HN 0.268 nan 8.270 nan 0.000 0.440 91 M N -0.353 119.248 119.600 0.002 0.000 2.686 91 M HA 0.087 4.567 4.480 -0.000 0.000 0.246 91 M C 0.927 177.224 176.300 -0.005 0.000 1.096 91 M CA 0.991 56.292 55.300 0.001 0.000 1.076 91 M CB 0.598 33.200 32.600 0.002 0.000 1.504 91 M HN 0.517 nan 8.290 nan 0.000 0.524 92 G N 0.623 109.416 108.800 -0.011 0.000 2.153 92 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 92 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 92 G C 0.590 175.474 174.900 -0.026 0.000 0.994 92 G CA 0.360 45.449 45.100 -0.019 0.000 0.698 92 G HN 0.534 nan 8.290 nan 0.000 0.521 93 I N -0.688 119.866 120.570 -0.026 0.000 2.512 93 I HA 0.101 4.271 4.170 -0.000 0.000 0.247 93 I C 1.319 177.404 176.117 -0.053 0.000 1.094 93 I CA 0.396 61.681 61.300 -0.026 0.000 1.427 93 I CB 0.031 38.024 38.000 -0.013 0.000 1.149 93 I HN 0.033 nan 8.210 nan 0.000 0.438 94 V N 3.132 123.010 119.914 -0.060 0.000 2.461 94 V HA 0.093 4.213 4.120 -0.000 0.000 0.275 94 V C 0.834 176.853 176.094 -0.125 0.000 1.047 94 V CA -0.014 62.235 62.300 -0.086 0.000 0.955 94 V CB 1.208 32.989 31.823 -0.070 0.000 0.988 94 V HN 0.249 nan 8.190 nan 0.000 0.471 95 K N 3.194 123.476 120.400 -0.197 0.000 2.355 95 K HA 0.542 4.862 4.320 -0.000 0.000 0.198 95 K C 0.152 176.668 176.600 -0.139 0.000 1.039 95 K CA 0.408 56.543 56.287 -0.253 0.000 1.075 95 K CB 1.344 33.446 32.500 -0.663 0.000 0.870 95 K HN 0.732 nan 8.250 nan 0.000 0.540 96 A N 0.215 122.975 122.820 -0.100 0.000 2.590 96 A HA 0.519 4.839 4.320 -0.000 0.000 0.296 96 A C -1.515 176.006 177.584 -0.105 0.000 1.050 96 A CA -0.617 51.381 52.037 -0.064 0.000 0.697 96 A CB 1.363 20.366 19.000 0.005 0.000 1.277 96 A HN -0.136 nan 8.150 nan 0.000 0.411 97 V N 2.552 122.380 119.914 -0.144 0.000 2.444 97 V HA 0.481 4.601 4.120 -0.000 0.000 0.294 97 V C -0.449 175.505 176.094 -0.233 0.000 1.022 97 V CA -0.186 61.959 62.300 -0.259 0.000 0.850 97 V CB 1.355 32.920 31.823 -0.430 0.000 0.992 97 V HN 0.697 nan 8.190 nan 0.000 0.426 98 I N 3.950 124.395 120.570 -0.208 0.000 2.377 98 I HA 0.624 4.794 4.170 -0.000 0.000 0.293 98 I C 0.161 176.036 176.117 -0.403 0.000 0.987 98 I CA 0.025 61.240 61.300 -0.141 0.000 1.185 98 I CB 2.002 40.079 38.000 0.128 0.000 1.341 98 I HN 0.637 nan 8.210 nan 0.000 0.455 99 T N 3.715 118.046 114.554 -0.372 0.000 2.883 99 T HA 0.298 4.648 4.350 -0.000 0.000 0.301 99 T C -0.099 174.375 174.700 -0.377 0.000 1.158 99 T CA -0.384 61.425 62.100 -0.484 0.000 1.007 99 T CB 1.876 70.604 68.868 -0.233 0.000 1.186 99 T HN 0.676 nan 8.240 nan 0.000 0.499 100 Q N 1.089 120.639 119.800 -0.416 0.000 2.282 100 Q HA 0.238 4.578 4.340 -0.000 0.000 0.206 100 Q C -0.016 175.862 176.000 -0.203 0.000 0.878 100 Q CA -0.306 55.244 55.803 -0.422 0.000 0.944 100 Q CB 0.392 28.905 28.738 -0.376 0.000 1.100 100 Q HN 0.459 nan 8.270 nan 0.000 0.509 101 N N 1.491 120.114 118.700 -0.129 0.000 2.525 101 N HA 0.091 4.831 4.740 -0.000 0.000 0.271 101 N C 0.698 176.187 175.510 -0.035 0.000 1.194 101 N CA 0.228 53.248 53.050 -0.051 0.000 0.964 101 N CB 0.961 39.430 38.487 -0.030 0.000 1.126 101 N HN 0.251 nan 8.380 nan 0.000 0.452 102 I N -2.102 118.446 120.570 -0.037 0.000 4.025 102 I HA 0.231 4.401 4.170 -0.000 0.000 0.336 102 I C 0.032 176.085 176.117 -0.107 0.000 1.390 102 I CA -0.262 61.005 61.300 -0.055 0.000 1.099 102 I CB 0.056 38.025 38.000 -0.052 0.000 1.049 102 I HN 0.145 nan 8.210 nan 0.000 0.394 103 D N 0.561 120.894 120.400 -0.111 0.000 2.358 103 D HA 0.119 4.759 4.640 -0.000 0.000 0.224 103 D C 0.974 177.194 176.300 -0.133 0.000 1.123 103 D CA -0.415 53.498 54.000 -0.146 0.000 0.833 103 D CB 0.187 40.900 40.800 -0.145 0.000 0.946 103 D HN 0.271 nan 8.370 nan 0.000 0.505 104 M N -0.833 118.710 119.600 -0.096 0.000 2.703 104 M HA -0.248 4.232 4.480 -0.000 0.000 0.186 104 M C 0.732 176.956 176.300 -0.127 0.000 0.582 104 M CA 0.536 55.793 55.300 -0.071 0.000 0.578 104 M CB -2.101 30.473 32.600 -0.044 0.000 2.115 104 M HN 0.181 nan 8.290 nan 0.000 0.611 105 L N -1.404 119.675 121.223 -0.240 0.000 2.141 105 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 105 L C 2.586 179.191 176.870 -0.442 0.000 1.094 105 L CA 1.236 55.792 54.840 -0.474 0.000 0.763 105 L CB -0.694 40.836 42.059 -0.882 0.000 0.908 105 L HN 0.542 nan 8.230 nan 0.000 0.437 106 H N 0.165 119.157 119.070 -0.129 0.000 2.321 106 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 106 H C 2.362 177.640 175.328 -0.084 0.000 1.087 106 H CA 1.608 57.625 56.048 -0.052 0.000 1.319 106 H CB -0.062 29.686 29.762 -0.023 0.000 1.379 106 H HN 0.375 nan 8.280 nan 0.000 0.501 107 Q N 0.567 120.395 119.800 0.047 0.000 2.084 107 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 107 Q C 2.449 178.441 176.000 -0.014 0.000 0.978 107 Q CA 1.089 56.902 55.803 0.017 0.000 0.844 107 Q CB -0.108 28.639 28.738 0.015 0.000 0.898 107 Q HN 0.331 nan 8.270 nan 0.000 0.426 108 R N -0.061 120.404 120.500 -0.059 0.000 2.120 108 R HA -0.011 4.328 4.340 -0.000 0.000 0.234 108 R C 1.991 178.246 176.300 -0.075 0.000 1.123 108 R CA 1.105 57.170 56.100 -0.058 0.000 0.975 108 R CB -0.303 29.946 30.300 -0.085 0.000 0.866 108 R HN 0.225 nan 8.270 nan 0.000 0.446 109 A N -0.267 122.434 122.820 -0.198 0.000 2.167 109 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 109 A C 1.501 179.080 177.584 -0.009 0.000 1.151 109 A CA 1.130 52.968 52.037 -0.331 0.000 0.735 109 A CB 0.074 18.724 19.000 -0.583 0.000 0.802 109 A HN 0.475 nan 8.150 nan 0.000 0.467 110 G N -1.824 106.988 108.800 0.020 0.000 2.229 110 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.189 110 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.189 110 G C 0.293 175.219 174.900 0.042 0.000 1.000 110 G CA 0.096 45.231 45.100 0.058 0.000 0.663 110 G HN 0.541 nan 8.290 nan 0.000 0.493 111 S N 1.165 116.889 115.700 0.039 0.000 2.533 111 S HA 0.405 4.875 4.470 -0.000 0.000 0.282 111 S C 1.386 175.995 174.600 0.015 0.000 1.304 111 S CA -0.294 57.922 58.200 0.026 0.000 1.063 111 S CB 1.387 64.608 63.200 0.034 0.000 0.881 111 S HN 0.354 nan 8.310 nan 0.000 0.493 112 R N 1.784 122.286 120.500 0.003 0.000 2.189 112 R HA 0.148 4.488 4.340 -0.000 0.000 0.203 112 R C 0.764 177.063 176.300 -0.003 0.000 1.012 112 R CA 0.451 56.553 56.100 0.004 0.000 1.015 112 R CB -0.072 30.231 30.300 0.005 0.000 0.938 112 R HN 0.513 nan 8.270 nan 0.000 0.472 113 R N 1.193 121.683 120.500 -0.017 0.000 2.310 113 R HA 0.346 4.686 4.340 -0.000 0.000 0.316 113 R C -1.499 174.776 176.300 -0.042 0.000 1.004 113 R CA -0.143 55.947 56.100 -0.018 0.000 0.900 113 R CB 1.041 31.333 30.300 -0.013 0.000 1.152 113 R HN -0.217 nan 8.270 nan 0.000 0.513 114 V N 6.447 126.339 119.914 -0.037 0.000 2.483 114 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 114 V C -0.295 175.774 176.094 -0.042 0.000 1.027 114 V CA -0.796 61.464 62.300 -0.067 0.000 0.855 114 V CB 1.873 33.667 31.823 -0.048 0.000 0.995 114 V HN 0.655 nan 8.190 nan 0.000 0.424 115 L N 4.500 125.691 121.223 -0.053 0.000 2.264 115 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 115 L C 0.271 177.119 176.870 -0.036 0.000 1.039 115 L CA -0.238 54.591 54.840 -0.019 0.000 0.829 115 L CB 0.970 43.034 42.059 0.009 0.000 1.211 115 L HN 0.655 nan 8.230 nan 0.000 0.427 116 E N 4.191 124.379 120.200 -0.020 0.000 1.941 116 E HA 0.125 4.475 4.350 -0.000 0.000 0.275 116 E C 0.785 177.387 176.600 0.002 0.000 1.113 116 E CA -0.218 56.168 56.400 -0.025 0.000 0.878 116 E CB 0.895 30.590 29.700 -0.008 0.000 1.070 116 E HN 0.630 nan 8.360 nan 0.000 0.399 117 L N 2.015 123.221 121.223 -0.028 0.000 2.265 117 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 117 L C 1.104 178.096 176.870 0.203 0.000 1.117 117 L CA 0.856 55.716 54.840 0.035 0.000 0.782 117 L CB -0.228 41.810 42.059 -0.035 0.000 0.914 117 L HN 0.571 nan 8.230 nan 0.000 0.441 118 H N -0.685 118.388 119.070 0.004 0.000 2.528 118 H HA 0.380 4.936 4.556 0.000 0.000 0.282 118 H C 1.120 176.425 175.328 -0.037 0.000 1.097 118 H CA -0.029 56.010 56.048 -0.015 0.000 1.121 118 H CB 0.039 29.790 29.762 -0.017 0.000 1.590 118 H HN 0.282 nan 8.280 nan 0.000 0.553 119 G N 1.012 109.862 108.800 0.083 0.000 2.562 119 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.250 119 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.250 119 G C -0.127 174.775 174.900 0.003 0.000 1.269 119 G CA 0.187 45.301 45.100 0.024 0.000 0.919 119 G HN 0.979 nan 8.290 nan 0.000 0.574 120 S N -2.856 112.830 115.700 -0.024 0.000 2.636 120 S HA 0.617 5.087 4.470 -0.000 0.000 0.266 120 S C 0.561 175.112 174.600 -0.081 0.000 1.147 120 S CA 0.245 58.413 58.200 -0.053 0.000 0.815 120 S CB 1.195 64.370 63.200 -0.041 0.000 1.119 120 S HN 0.968 nan 8.310 nan 0.000 0.470 121 M N 1.051 120.556 119.600 -0.158 0.000 2.561 121 M HA 0.154 4.634 4.480 -0.000 0.000 0.238 121 M C 0.910 177.142 176.300 -0.113 0.000 1.131 121 M CA 0.629 55.782 55.300 -0.245 0.000 1.046 121 M CB -1.576 30.670 32.600 -0.590 0.000 1.532 121 M HN 0.834 nan 8.290 nan 0.000 0.497 122 D N 1.208 121.597 120.400 -0.017 0.000 2.219 122 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 122 D C 0.286 176.706 176.300 0.200 0.000 0.970 122 D CA 1.138 55.209 54.000 0.119 0.000 0.851 122 D CB 0.526 41.373 40.800 0.079 0.000 0.943 122 D HN -0.008 nan 8.370 nan 0.000 0.488 123 K N 0.013 120.509 120.400 0.160 0.000 2.316 123 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 123 K C -0.861 175.876 176.600 0.228 0.000 0.934 123 K CA -0.798 55.604 56.287 0.192 0.000 0.802 123 K CB 2.348 34.919 32.500 0.120 0.000 1.171 123 K HN -0.077 nan 8.250 nan 0.000 0.426 124 L N 0.904 122.322 121.223 0.325 0.000 2.350 124 L HA 0.529 4.869 4.340 -0.000 0.000 0.260 124 L C -0.556 176.537 176.870 0.372 0.000 1.015 124 L CA -0.592 54.464 54.840 0.360 0.000 0.821 124 L CB 2.005 44.377 42.059 0.522 0.000 1.370 124 L HN 0.471 nan 8.230 nan 0.000 0.416 125 D N -0.301 120.289 120.400 0.316 0.000 2.819 125 D HA 0.218 4.858 4.640 -0.000 0.000 0.232 125 D C -1.312 175.183 176.300 0.324 0.000 1.160 125 D CA -0.351 53.828 54.000 0.299 0.000 0.858 125 D CB 2.726 43.642 40.800 0.192 0.000 1.610 125 D HN 0.532 nan 8.370 nan 0.000 0.481 126 C N 3.303 122.809 119.300 0.343 0.000 2.482 126 C HA 0.241 4.701 4.460 -0.000 0.000 0.378 126 C C 1.946 177.044 174.990 0.181 0.000 1.284 126 C CA -0.402 58.791 59.018 0.292 0.000 1.826 126 C CB -1.315 26.590 27.740 0.274 0.000 2.473 126 C HN 0.604 nan 8.230 nan 0.000 0.562 127 L N 3.935 125.280 121.223 0.203 0.000 2.551 127 L HA 0.023 4.363 4.340 -0.000 0.000 0.228 127 L C 1.534 178.359 176.870 -0.074 0.000 1.153 127 L CA 0.918 55.815 54.840 0.096 0.000 0.851 127 L CB -0.386 41.732 42.059 0.099 0.000 0.959 127 L HN 0.744 nan 8.230 nan 0.000 0.451 128 D N -0.640 119.719 120.400 -0.068 0.000 2.369 128 D HA -0.040 4.600 4.640 -0.000 0.000 0.231 128 D C 1.885 177.993 176.300 -0.320 0.000 0.967 128 D CA 1.181 55.100 54.000 -0.134 0.000 0.905 128 D CB 0.168 40.992 40.800 0.039 0.000 1.044 128 D HN 0.452 nan 8.370 nan 0.000 0.487 129 C N -0.640 118.514 119.300 -0.243 0.000 3.183 129 C HA 0.325 4.785 4.460 -0.000 0.000 0.285 129 C C 0.569 175.475 174.990 -0.140 0.000 1.313 129 C CA -0.249 58.656 59.018 -0.188 0.000 1.711 129 C CB -0.830 26.898 27.740 -0.019 0.000 2.135 129 C HN 0.361 nan 8.230 nan 0.000 0.651 130 H N -0.241 118.879 119.070 0.083 0.000 3.080 130 H HA -0.146 4.410 4.556 -0.000 0.000 0.254 130 H C 0.199 175.548 175.328 0.036 0.000 1.179 130 H CA 1.560 57.646 56.048 0.063 0.000 1.144 130 H CB -1.897 27.886 29.762 0.035 0.000 1.261 130 H HN 0.723 nan 8.280 nan 0.000 0.333 131 E N 2.287 122.547 120.200 0.100 0.000 2.384 131 E HA 0.235 4.585 4.350 -0.000 0.000 0.266 131 E C 0.468 176.992 176.600 -0.127 0.000 1.012 131 E CA 0.484 56.848 56.400 -0.060 0.000 0.901 131 E CB 0.705 30.345 29.700 -0.099 0.000 0.967 131 E HN 0.403 nan 8.360 nan 0.000 0.435 132 T N 1.472 115.877 114.554 -0.247 0.000 2.929 132 T HA 0.602 4.952 4.350 -0.000 0.000 0.284 132 T C -0.699 173.776 174.700 -0.374 0.000 1.014 132 T CA -0.555 61.465 62.100 -0.134 0.000 1.051 132 T CB 0.532 69.379 68.868 -0.034 0.000 1.028 132 T HN 0.376 nan 8.240 nan 0.000 0.485 133 Y N -0.960 119.432 120.300 0.152 0.000 2.588 133 Y HA 0.495 5.045 4.550 -0.000 0.000 0.343 133 Y C -0.355 175.630 175.900 0.141 0.000 1.065 133 Y CA -1.292 56.880 58.100 0.120 0.000 1.038 133 Y CB 1.911 40.483 38.460 0.188 0.000 1.297 133 Y HN 0.629 nan 8.280 nan 0.000 0.467 134 D N 0.390 120.942 120.400 0.254 0.000 2.217 134 D HA -0.009 4.631 4.640 -0.000 0.000 0.248 134 D C 0.371 176.834 176.300 0.271 0.000 1.008 134 D CA -0.481 53.651 54.000 0.220 0.000 0.914 134 D CB 1.315 42.188 40.800 0.121 0.000 1.182 134 D HN 0.793 nan 8.370 nan 0.000 0.451 135 W N 2.021 123.396 121.300 0.124 0.000 2.364 135 W HA -0.253 4.407 4.660 -0.000 0.000 0.281 135 W C 1.494 178.055 176.519 0.072 0.000 1.219 135 W CA 1.590 59.014 57.345 0.130 0.000 1.220 135 W CB 0.244 29.756 29.460 0.085 0.000 1.127 135 W HN 0.381 nan 8.180 nan 0.000 0.556 136 S N 0.181 115.855 115.700 -0.044 0.000 2.442 136 S HA -0.227 4.243 4.470 -0.000 0.000 0.236 136 S C 1.229 175.663 174.600 -0.277 0.000 1.007 136 S CA 1.507 59.600 58.200 -0.179 0.000 0.965 136 S CB -0.577 62.594 63.200 -0.049 0.000 0.773 136 S HN 0.456 nan 8.310 nan 0.000 0.504 137 E N -0.218 119.792 120.200 -0.317 0.000 2.427 137 E HA 0.132 4.482 4.350 -0.000 0.000 0.196 137 E C 0.652 176.804 176.600 -0.747 0.000 1.028 137 E CA 0.672 56.772 56.400 -0.500 0.000 0.864 137 E CB -0.070 29.305 29.700 -0.542 0.000 0.813 137 E HN 0.743 nan 8.360 nan 0.000 0.514 138 F N -1.638 118.047 119.950 -0.442 0.000 2.789 138 F HA 0.070 4.597 4.527 -0.000 0.000 0.320 138 F C 1.854 177.226 175.800 -0.714 0.000 1.079 138 F CA -0.305 57.374 58.000 -0.535 0.000 1.205 138 F CB 0.398 39.086 39.000 -0.521 0.000 1.046 138 F HN -0.139 nan 8.300 nan 0.000 0.586 139 V N 0.937 120.304 119.914 -0.911 0.000 2.370 139 V HA -0.342 3.778 4.120 -0.000 0.000 0.252 139 V C 2.290 178.265 176.094 -0.198 0.000 1.068 139 V CA 2.654 64.492 62.300 -0.771 0.000 1.061 139 V CB -0.099 31.328 31.823 -0.659 0.000 0.656 139 V HN 0.349 nan 8.190 nan 0.000 0.455 140 E N 0.121 120.222 120.200 -0.165 0.000 2.015 140 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 140 E C 1.913 178.497 176.600 -0.026 0.000 0.991 140 E CA 1.928 58.292 56.400 -0.061 0.000 0.802 140 E CB -0.442 29.217 29.700 -0.069 0.000 0.759 140 E HN 0.682 nan 8.360 nan 0.000 0.447 141 D N -0.390 119.992 120.400 -0.030 0.000 2.123 141 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 141 D C 1.743 178.048 176.300 0.009 0.000 0.992 141 D CA 0.856 54.851 54.000 -0.009 0.000 0.833 141 D CB -0.495 40.311 40.800 0.009 0.000 0.954 141 D HN 0.190 nan 8.370 nan 0.000 0.455 142 F N 2.188 122.059 119.950 -0.130 0.000 2.043 142 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 142 F C 1.919 177.719 175.800 0.001 0.000 1.121 142 F CA 1.477 59.443 58.000 -0.057 0.000 1.199 142 F CB -0.374 38.643 39.000 0.028 0.000 0.968 142 F HN -0.099 nan 8.300 nan 0.000 0.478 143 N N 0.469 119.209 118.700 0.067 0.000 2.443 143 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 143 N C 1.621 177.074 175.510 -0.095 0.000 1.037 143 N CA 0.938 53.959 53.050 -0.047 0.000 0.896 143 N CB -0.357 38.163 38.487 0.055 0.000 0.959 143 N HN 0.441 nan 8.380 nan 0.000 0.442 144 K N 0.240 120.595 120.400 -0.074 0.000 2.444 144 K HA 0.035 4.355 4.320 -0.000 0.000 0.193 144 K C 0.630 177.173 176.600 -0.094 0.000 1.024 144 K CA 0.486 56.733 56.287 -0.066 0.000 1.077 144 K CB 0.197 32.673 32.500 -0.039 0.000 0.833 144 K HN 0.119 nan 8.250 nan 0.000 0.517 145 G N 1.319 110.025 108.800 -0.156 0.000 2.141 145 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 145 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 145 G C -0.673 174.156 174.900 -0.119 0.000 0.982 145 G CA 0.106 45.106 45.100 -0.167 0.000 0.662 145 G HN 0.476 nan 8.290 nan 0.000 0.527 146 E N -0.283 119.858 120.200 -0.099 0.000 2.175 146 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 146 E C 0.362 176.907 176.600 -0.091 0.000 0.969 146 E CA -0.931 55.428 56.400 -0.068 0.000 0.796 146 E CB 2.174 31.850 29.700 -0.040 0.000 1.104 146 E HN 0.367 nan 8.360 nan 0.000 0.395 147 I N 3.820 124.338 120.570 -0.088 0.000 2.710 147 I HA 0.049 4.218 4.170 -0.000 0.000 0.286 147 I C -2.182 173.746 176.117 -0.315 0.000 1.181 147 I CA -1.658 59.530 61.300 -0.187 0.000 1.430 147 I CB 0.748 38.704 38.000 -0.073 0.000 1.367 147 I HN 0.270 nan 8.210 nan 0.000 0.577 148 P HA 0.150 nan 4.420 nan 0.000 0.267 148 P C -1.376 175.556 177.300 -0.613 0.000 1.205 148 P CA 0.030 62.558 63.100 -0.953 0.000 0.765 148 P CB 0.434 31.140 31.700 -1.656 0.000 0.828 149 R N 3.072 123.323 120.500 -0.415 0.000 2.628 149 R HA 0.446 4.786 4.340 -0.000 0.000 0.288 149 R C -0.984 175.218 176.300 -0.163 0.000 0.980 149 R CA -0.795 55.121 56.100 -0.306 0.000 0.891 149 R CB 1.053 31.158 30.300 -0.324 0.000 1.188 149 R HN 0.516 nan 8.270 nan 0.000 0.450 150 C N 4.145 123.367 119.300 -0.129 0.000 2.648 150 C HA 0.180 4.640 4.460 -0.000 0.000 0.415 150 C C 1.421 176.446 174.990 0.058 0.000 1.366 150 C CA -0.061 58.990 59.018 0.055 0.000 1.756 150 C CB -0.316 27.503 27.740 0.132 0.000 2.549 150 C HN 0.960 nan 8.230 nan 0.000 0.597 151 R N 2.989 123.583 120.500 0.157 0.000 2.275 151 R HA 0.049 4.389 4.340 -0.000 0.000 0.199 151 R C 2.218 178.582 176.300 0.106 0.000 0.989 151 R CA 1.308 57.471 56.100 0.105 0.000 1.016 151 R CB 0.040 30.402 30.300 0.104 0.000 0.918 151 R HN 0.813 nan 8.270 nan 0.000 0.473 152 K N 0.341 120.834 120.400 0.154 0.000 2.128 152 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 152 K C 1.923 178.557 176.600 0.057 0.000 1.050 152 K CA 1.138 57.482 56.287 0.095 0.000 0.966 152 K CB -0.730 31.828 32.500 0.097 0.000 0.759 152 K HN 0.481 nan 8.250 nan 0.000 0.454 153 C N -2.980 116.353 119.300 0.056 0.000 3.392 153 C HA 0.616 5.076 4.460 -0.000 0.000 0.301 153 C C 1.955 176.936 174.990 -0.016 0.000 1.354 153 C CA 0.400 59.431 59.018 0.023 0.000 1.732 153 C CB 0.085 27.843 27.740 0.030 0.000 2.269 153 C HN 1.246 nan 8.230 nan 0.000 0.673 154 G N 1.532 110.300 108.800 -0.052 0.000 2.176 154 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 154 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 154 G C 0.244 174.964 174.900 -0.301 0.000 0.979 154 G CA 0.639 45.642 45.100 -0.162 0.000 0.641 154 G HN 1.163 nan 8.290 nan 0.000 0.530 155 S N -0.959 114.641 115.700 -0.166 0.000 2.573 155 S HA 0.451 4.921 4.470 -0.000 0.000 0.277 155 S C 0.937 175.350 174.600 -0.311 0.000 1.346 155 S CA 0.186 58.302 58.200 -0.139 0.000 1.034 155 S CB 0.440 63.686 63.200 0.077 0.000 0.879 155 S HN 0.365 nan 8.310 nan 0.000 0.528 156 Y N 1.724 121.936 120.300 -0.147 0.000 2.524 156 Y HA 0.296 4.845 4.550 -0.000 0.000 0.266 156 Y C -0.408 175.378 175.900 -0.190 0.000 1.180 156 Y CA -0.296 57.680 58.100 -0.205 0.000 1.244 156 Y CB 0.205 38.496 38.460 -0.281 0.000 1.125 156 Y HN 0.616 nan 8.280 nan 0.000 0.524 157 Y N 0.231 120.644 120.300 0.189 0.000 2.832 157 Y HA 0.334 4.884 4.550 -0.000 0.000 0.372 157 Y C -0.096 176.050 175.900 0.409 0.000 1.238 157 Y CA -1.139 57.135 58.100 0.291 0.000 1.713 157 Y CB -0.043 38.557 38.460 0.235 0.000 1.809 157 Y HN -0.254 nan 8.280 nan 0.000 0.472 158 V N 2.296 122.551 119.914 0.569 0.000 2.304 158 V HA 0.224 4.344 4.120 -0.000 0.000 0.269 158 V C 0.060 176.535 176.094 0.636 0.000 1.036 158 V CA -1.054 61.507 62.300 0.435 0.000 0.840 158 V CB 0.996 32.844 31.823 0.042 0.000 1.036 158 V HN 0.330 nan 8.190 nan 0.000 0.466 159 K N 7.978 128.567 120.400 0.315 0.000 2.213 159 K HA 0.511 4.831 4.320 -0.000 0.000 0.270 159 K C -2.551 174.017 176.600 -0.053 0.000 1.002 159 K CA -1.973 54.212 56.287 -0.171 0.000 0.868 159 K CB 2.066 34.178 32.500 -0.646 0.000 1.093 159 K HN 0.353 nan 8.250 nan 0.000 0.454 160 P HA 0.127 nan 4.420 nan 0.000 0.274 160 P C -0.896 176.336 177.300 -0.114 0.000 1.246 160 P CA -0.303 62.801 63.100 0.008 0.000 0.795 160 P CB 0.657 32.365 31.700 0.015 0.000 1.006 161 R N 0.641 121.118 120.500 -0.040 0.000 4.779 161 R HA 0.199 4.539 4.340 -0.000 0.000 0.217 161 R C 0.319 176.571 176.300 -0.081 0.000 1.934 161 R CA -0.266 55.798 56.100 -0.060 0.000 1.623 161 R CB -0.748 29.548 30.300 -0.007 0.000 1.364 161 R HN 0.357 nan 8.270 nan 0.000 0.799 162 V N -2.949 116.882 119.914 -0.139 0.000 2.850 162 V HA 0.473 4.593 4.120 -0.000 0.000 0.315 162 V C 0.440 176.435 176.094 -0.165 0.000 1.064 162 V CA -1.069 61.157 62.300 -0.123 0.000 0.979 162 V CB 2.021 33.767 31.823 -0.128 0.000 1.039 162 V HN -0.130 nan 8.190 nan 0.000 0.452 163 V N 3.936 123.762 119.914 -0.148 0.000 2.455 163 V HA 0.306 4.426 4.120 -0.000 0.000 0.273 163 V C 0.091 176.013 176.094 -0.287 0.000 1.045 163 V CA -0.038 62.144 62.300 -0.196 0.000 0.976 163 V CB 0.540 32.247 31.823 -0.193 0.000 0.993 163 V HN 0.656 nan 8.190 nan 0.000 0.475 164 L N 4.994 126.049 121.223 -0.280 0.000 2.344 164 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 164 L C -0.041 176.674 176.870 -0.258 0.000 1.035 164 L CA -0.445 54.205 54.840 -0.316 0.000 0.807 164 L CB 1.165 43.058 42.059 -0.276 0.000 1.237 164 L HN 0.428 nan 8.230 nan 0.000 0.442 165 F N 1.792 121.683 119.950 -0.098 0.000 2.623 165 F HA 0.303 4.830 4.527 -0.000 0.000 0.383 165 F C 1.507 177.254 175.800 -0.088 0.000 1.077 165 F CA 1.467 59.404 58.000 -0.104 0.000 1.268 165 F CB 0.228 39.141 39.000 -0.145 0.000 1.053 165 F HN 0.692 nan 8.300 nan 0.000 0.571 166 G N 1.706 110.574 108.800 0.112 0.000 2.213 166 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 166 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 166 G C -0.090 174.812 174.900 0.003 0.000 0.992 166 G CA -0.371 44.755 45.100 0.043 0.000 0.632 166 G HN 0.568 nan 8.290 nan 0.000 0.511 167 E N 1.391 121.578 120.200 -0.022 0.000 2.227 167 E HA 0.541 4.891 4.350 -0.000 0.000 0.268 167 E C -2.210 174.374 176.600 -0.027 0.000 0.990 167 E CA -1.662 54.712 56.400 -0.043 0.000 0.856 167 E CB 1.914 31.561 29.700 -0.087 0.000 1.159 167 E HN 0.240 nan 8.360 nan 0.000 0.401 168 P HA 0.245 nan 4.420 nan 0.000 0.282 168 P C -0.594 176.714 177.300 0.012 0.000 1.259 168 P CA -0.445 62.658 63.100 0.005 0.000 0.826 168 P CB 0.951 32.654 31.700 0.005 0.000 1.064 169 L N 2.239 123.494 121.223 0.054 0.000 2.452 169 L HA 0.211 4.551 4.340 -0.000 0.000 0.267 169 L C -1.821 175.095 176.870 0.076 0.000 1.188 169 L CA -1.842 53.051 54.840 0.088 0.000 0.821 169 L CB -0.358 41.799 42.059 0.163 0.000 1.102 169 L HN 0.241 nan 8.230 nan 0.000 0.470 170 P HA -0.047 nan 4.420 nan 0.000 0.259 170 P C 0.141 177.479 177.300 0.064 0.000 1.211 170 P CA 0.061 63.191 63.100 0.050 0.000 0.810 170 P CB 0.498 32.228 31.700 0.051 0.000 0.815 171 Q N 4.744 124.556 119.800 0.020 0.000 2.030 171 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 171 Q C 1.651 177.626 176.000 -0.041 0.000 0.986 171 Q CA 1.975 57.764 55.803 -0.024 0.000 0.843 171 Q CB -0.052 28.597 28.738 -0.148 0.000 0.904 171 Q HN 0.366 nan 8.270 nan 0.000 0.420 172 R N -0.680 119.782 120.500 -0.063 0.000 2.096 172 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 172 R C 2.427 178.772 176.300 0.075 0.000 1.127 172 R CA 1.827 57.912 56.100 -0.025 0.000 0.968 172 R CB -0.268 30.014 30.300 -0.031 0.000 0.861 172 R HN 0.306 nan 8.270 nan 0.000 0.440 173 T N 1.421 116.019 114.554 0.073 0.000 2.777 173 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 173 T C 1.647 176.426 174.700 0.133 0.000 1.040 173 T CA 0.900 63.052 62.100 0.087 0.000 1.141 173 T CB -0.170 68.737 68.868 0.065 0.000 0.868 173 T HN 0.069 nan 8.240 nan 0.000 0.444 174 L N 0.578 121.910 121.223 0.182 0.000 2.017 174 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 174 L C 1.984 179.025 176.870 0.286 0.000 1.073 174 L CA 1.683 56.662 54.840 0.231 0.000 0.745 174 L CB -0.901 41.339 42.059 0.302 0.000 0.894 174 L HN 0.278 nan 8.230 nan 0.000 0.432 175 F N -0.161 119.812 119.950 0.039 0.000 2.171 175 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 175 F C 2.491 178.296 175.800 0.008 0.000 1.090 175 F CA 1.137 59.152 58.000 0.025 0.000 1.293 175 F CB -0.133 38.880 39.000 0.022 0.000 1.013 175 F HN 0.190 nan 8.300 nan 0.000 0.486 176 E N 0.167 120.485 120.200 0.197 0.000 2.110 176 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 176 E C 2.327 178.962 176.600 0.057 0.000 0.988 176 E CA 0.893 57.353 56.400 0.100 0.000 0.804 176 E CB -0.193 29.559 29.700 0.087 0.000 0.745 176 E HN 0.393 nan 8.360 nan 0.000 0.458 177 A N 0.937 123.802 122.820 0.075 0.000 1.969 177 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 177 A C 2.088 179.689 177.584 0.028 0.000 1.169 177 A CA 0.762 52.843 52.037 0.072 0.000 0.635 177 A CB -0.388 18.670 19.000 0.096 0.000 0.810 177 A HN 0.136 nan 8.150 nan 0.000 0.445 178 I N -0.402 120.153 120.570 -0.025 0.000 2.315 178 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 178 I C 2.350 178.394 176.117 -0.121 0.000 1.117 178 I CA 1.030 62.268 61.300 -0.103 0.000 1.404 178 I CB -0.257 37.619 38.000 -0.206 0.000 1.071 178 I HN 0.273 nan 8.210 nan 0.000 0.419 179 E N 0.705 120.832 120.200 -0.122 0.000 2.072 179 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 179 E C 2.059 178.445 176.600 -0.358 0.000 0.985 179 E CA 0.926 57.200 56.400 -0.212 0.000 0.801 179 E CB -0.230 29.366 29.700 -0.174 0.000 0.750 179 E HN 0.434 nan 8.360 nan 0.000 0.452 180 E N 0.792 120.875 120.200 -0.195 0.000 2.058 180 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 180 E C 2.014 178.647 176.600 0.055 0.000 0.997 180 E CA 1.161 57.520 56.400 -0.068 0.000 0.801 180 E CB -0.273 29.499 29.700 0.119 0.000 0.746 180 E HN 0.213 nan 8.360 nan 0.000 0.450 181 A N 1.506 124.352 122.820 0.044 0.000 1.933 181 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 181 A C 2.047 179.598 177.584 -0.054 0.000 1.175 181 A CA 1.567 53.602 52.037 -0.004 0.000 0.628 181 A CB -0.339 18.556 19.000 -0.175 0.000 0.814 181 A HN 0.126 nan 8.150 nan 0.000 0.444 182 K N -1.080 119.266 120.400 -0.091 0.000 2.283 182 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 182 K C 1.238 177.852 176.600 0.025 0.000 1.048 182 K CA 1.465 57.710 56.287 -0.069 0.000 0.948 182 K CB -0.204 32.237 32.500 -0.099 0.000 0.742 182 K HN 1.005 nan 8.250 nan 0.000 0.458 183 H N -2.067 116.987 119.070 -0.026 0.000 2.767 183 H HA 0.228 4.784 4.556 -0.000 0.000 0.260 183 H C 0.327 175.609 175.328 -0.078 0.000 1.172 183 H CA -0.940 55.065 56.048 -0.070 0.000 1.048 183 H CB -0.235 29.456 29.762 -0.118 0.000 1.697 183 H HN 0.113 nan 8.280 nan 0.000 0.606 184 C N 0.917 120.406 119.300 0.314 0.000 2.422 184 C HA 0.284 4.744 4.460 -0.000 0.000 0.364 184 C C 1.323 176.412 174.990 0.165 0.000 1.251 184 C CA -0.061 59.142 59.018 0.308 0.000 2.441 184 C CB 1.580 29.552 27.740 0.387 0.000 2.393 184 C HN 0.673 nan 8.230 nan 0.000 0.606 185 D N 0.607 121.102 120.400 0.158 0.000 2.392 185 D HA 0.406 5.046 4.640 -0.000 0.000 0.206 185 D C 0.338 176.702 176.300 0.107 0.000 1.046 185 D CA 0.605 54.664 54.000 0.099 0.000 0.865 185 D CB 0.099 40.945 40.800 0.076 0.000 0.969 185 D HN 1.017 nan 8.370 nan 0.000 0.509 186 A N -0.292 122.616 122.820 0.147 0.000 2.520 186 A HA 0.631 4.951 4.320 -0.000 0.000 0.298 186 A C -2.012 175.707 177.584 0.225 0.000 1.051 186 A CA -0.845 51.281 52.037 0.148 0.000 0.690 186 A CB 1.391 20.449 19.000 0.097 0.000 1.281 186 A HN 0.135 nan 8.150 nan 0.000 0.402 187 F N 2.279 122.267 119.950 0.063 0.000 2.612 187 F HA 0.655 5.182 4.527 0.000 0.000 0.332 187 F C -0.555 175.321 175.800 0.126 0.000 1.167 187 F CA -0.462 57.585 58.000 0.079 0.000 0.970 187 F CB 1.735 40.760 39.000 0.041 0.000 1.234 187 F HN 0.624 nan 8.300 nan 0.000 0.453 188 M N 7.691 127.178 119.600 -0.187 0.000 2.181 188 M HA 0.587 5.067 4.480 -0.000 0.000 0.323 188 M C -1.858 174.346 176.300 -0.159 0.000 1.004 188 M CA -0.607 54.651 55.300 -0.071 0.000 0.941 188 M CB 1.217 33.784 32.600 -0.054 0.000 1.579 188 M HN 0.328 nan 8.290 nan 0.000 0.427 189 V N 5.804 125.715 119.914 -0.004 0.000 2.465 189 V HA 0.489 4.609 4.120 -0.000 0.000 0.279 189 V C -0.553 175.526 176.094 -0.025 0.000 1.045 189 V CA -0.457 61.872 62.300 0.048 0.000 0.938 189 V CB 1.572 33.470 31.823 0.125 0.000 0.986 189 V HN 0.690 nan 8.190 nan 0.000 0.467 190 V N 3.441 123.353 119.914 -0.003 0.000 2.482 190 V HA 0.692 4.812 4.120 -0.000 0.000 0.295 190 V C 0.631 176.704 176.094 -0.035 0.000 1.026 190 V CA 0.026 62.296 62.300 -0.050 0.000 0.856 190 V CB 1.196 32.969 31.823 -0.084 0.000 1.001 190 V HN 1.141 nan 8.190 nan 0.000 0.424 191 G N 3.394 112.175 108.800 -0.032 0.000 2.272 191 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.280 191 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.280 191 G C 0.011 174.929 174.900 0.030 0.000 1.067 191 G CA 0.714 45.803 45.100 -0.018 0.000 0.902 191 G HN 1.254 nan 8.290 nan 0.000 0.500 192 S N -1.450 114.297 115.700 0.079 0.000 2.547 192 S HA 0.714 5.184 4.470 -0.000 0.000 0.281 192 S C 1.163 175.831 174.600 0.112 0.000 1.118 192 S CA 0.534 58.827 58.200 0.156 0.000 0.947 192 S CB 1.724 65.151 63.200 0.379 0.000 1.053 192 S HN 0.556 nan 8.310 nan 0.000 0.482 193 S N 3.271 119.038 115.700 0.112 0.000 2.489 193 S HA 0.187 4.657 4.470 -0.000 0.000 0.228 193 S C 0.669 175.329 174.600 0.101 0.000 0.995 193 S CA 0.180 58.434 58.200 0.089 0.000 0.934 193 S CB -0.790 62.464 63.200 0.089 0.000 0.771 193 S HN 0.849 nan 8.310 nan 0.000 0.522 194 L N 0.681 121.975 121.223 0.118 0.000 3.660 194 L HA -0.188 4.152 4.340 -0.000 0.000 0.440 194 L C 0.993 177.931 176.870 0.112 0.000 1.262 194 L CA -0.015 54.883 54.840 0.096 0.000 0.837 194 L CB -1.950 40.171 42.059 0.103 0.000 1.689 194 L HN 0.338 nan 8.230 nan 0.000 0.890 195 V N -4.639 115.347 119.914 0.119 0.000 3.212 195 V HA 0.284 4.404 4.120 -0.000 0.000 0.244 195 V C 0.968 177.142 176.094 0.133 0.000 1.151 195 V CA 0.319 62.691 62.300 0.121 0.000 1.119 195 V CB 0.993 32.884 31.823 0.114 0.000 0.838 195 V HN 0.113 nan 8.190 nan 0.000 0.470 196 V N 0.609 120.613 119.914 0.150 0.000 2.547 196 V HA 0.438 4.558 4.120 -0.000 0.000 0.299 196 V C -0.312 175.896 176.094 0.190 0.000 1.040 196 V CA -0.926 61.483 62.300 0.182 0.000 0.913 196 V CB 1.622 33.570 31.823 0.208 0.000 0.992 196 V HN 0.459 nan 8.190 nan 0.000 0.449 197 Y N 6.964 127.323 120.300 0.099 0.000 2.480 197 Y HA 0.236 4.787 4.550 0.000 0.000 0.338 197 Y C -0.994 174.987 175.900 0.135 0.000 1.220 197 Y CA -1.075 57.076 58.100 0.085 0.000 1.430 197 Y CB 1.224 39.722 38.460 0.064 0.000 1.311 197 Y HN 0.501 nan 8.280 nan 0.000 0.575 198 P HA 0.027 nan 4.420 nan 0.000 0.240 198 P C 0.845 177.848 177.300 -0.494 0.000 1.190 198 P CA 1.154 63.573 63.100 -1.134 0.000 0.781 198 P CB 0.097 31.220 31.700 -0.961 0.000 0.931 199 A N 1.580 124.257 122.820 -0.238 0.000 1.917 199 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 199 A C 2.447 179.870 177.584 -0.269 0.000 1.182 199 A CA 2.262 54.071 52.037 -0.379 0.000 0.633 199 A CB -1.470 17.508 19.000 -0.037 0.000 0.819 199 A HN 0.268 nan 8.150 nan 0.000 0.448 200 A N -1.201 121.580 122.820 -0.065 0.000 2.067 200 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 200 A C 1.934 179.591 177.584 0.122 0.000 1.158 200 A CA 2.056 54.131 52.037 0.063 0.000 0.661 200 A CB -0.258 18.819 19.000 0.128 0.000 0.801 200 A HN 0.559 nan 8.150 nan 0.000 0.452 201 E N -0.399 119.813 120.200 0.019 0.000 2.244 201 E HA 0.141 4.491 4.350 -0.000 0.000 0.196 201 E C 1.732 178.301 176.600 -0.051 0.000 0.939 201 E CA 0.191 56.638 56.400 0.078 0.000 0.884 201 E CB -0.341 29.445 29.700 0.144 0.000 0.850 201 E HN 0.494 nan 8.360 nan 0.000 0.481 202 L N 1.117 122.208 121.223 -0.220 0.000 2.051 202 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 202 L C -0.711 175.807 176.870 -0.586 0.000 1.076 202 L CA 1.743 56.387 54.840 -0.327 0.000 0.758 202 L CB -1.509 40.404 42.059 -0.243 0.000 0.890 202 L HN 0.212 nan 8.230 nan 0.000 0.433 203 P HA -0.181 nan 4.420 nan 0.000 0.216 203 P C 1.248 178.164 177.300 -0.640 0.000 1.153 203 P CA 1.421 64.119 63.100 -0.669 0.000 0.848 203 P CB -0.049 31.431 31.700 -0.367 0.000 0.787 204 Y N -1.027 119.072 120.300 -0.335 0.000 2.293 204 Y HA -0.109 4.442 4.550 0.001 0.000 0.291 204 Y C 2.273 178.021 175.900 -0.253 0.000 1.137 204 Y CA 0.976 58.923 58.100 -0.255 0.000 1.202 204 Y CB -1.044 37.319 38.460 -0.162 0.000 0.990 204 Y HN -0.090 nan 8.280 nan 0.000 0.537 205 I N -0.838 119.645 120.570 -0.146 0.000 2.252 205 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 205 I C 2.539 178.517 176.117 -0.232 0.000 1.102 205 I CA 1.103 62.303 61.300 -0.166 0.000 1.385 205 I CB -0.527 37.368 38.000 -0.175 0.000 1.064 205 I HN 0.175 nan 8.210 nan 0.000 0.414 206 A N 0.711 123.287 122.820 -0.407 0.000 1.898 206 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 206 A C 2.254 179.683 177.584 -0.258 0.000 1.181 206 A CA 1.865 53.674 52.037 -0.379 0.000 0.620 206 A CB -0.426 18.149 19.000 -0.707 0.000 0.819 206 A HN 0.232 nan 8.150 nan 0.000 0.442 207 K N 0.670 120.883 120.400 -0.311 0.000 2.009 207 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 207 K C 2.029 178.546 176.600 -0.138 0.000 1.049 207 K CA 2.282 58.425 56.287 -0.239 0.000 0.929 207 K CB -0.370 31.943 32.500 -0.311 0.000 0.714 207 K HN 0.455 nan 8.250 nan 0.000 0.440 208 K N -0.476 119.859 120.400 -0.109 0.000 2.147 208 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 208 K C 1.668 178.231 176.600 -0.063 0.000 1.049 208 K CA 1.347 57.594 56.287 -0.067 0.000 0.936 208 K CB -0.256 32.214 32.500 -0.050 0.000 0.722 208 K HN 0.216 nan 8.250 nan 0.000 0.446 209 A N 0.210 122.985 122.820 -0.075 0.000 2.168 209 A HA 0.133 4.453 4.320 -0.000 0.000 0.215 209 A C 1.332 178.894 177.584 -0.037 0.000 1.152 209 A CA 1.011 53.017 52.037 -0.052 0.000 0.716 209 A CB -0.414 18.556 19.000 -0.051 0.000 0.794 209 A HN 0.599 nan 8.150 nan 0.000 0.465 210 G N -2.421 106.351 108.800 -0.047 0.000 2.131 210 G HA2 0.191 4.151 3.960 -0.000 0.000 0.201 210 G HA3 0.191 4.151 3.960 -0.000 0.000 0.201 210 G C 0.240 175.129 174.900 -0.018 0.000 1.000 210 G CA 0.199 45.280 45.100 -0.032 0.000 0.680 210 G HN 1.465 nan 8.290 nan 0.000 0.514 211 A N -0.150 122.657 122.820 -0.021 0.000 2.279 211 A HA 0.767 5.087 4.320 -0.000 0.000 0.303 211 A C 0.465 178.057 177.584 0.014 0.000 1.108 211 A CA -0.439 51.609 52.037 0.018 0.000 0.830 211 A CB 0.734 19.768 19.000 0.058 0.000 1.106 211 A HN 0.159 nan 8.150 nan 0.000 0.493 212 K N 1.497 121.926 120.400 0.048 0.000 2.298 212 K HA 0.362 4.682 4.320 -0.000 0.000 0.280 212 K C -0.436 176.218 176.600 0.091 0.000 1.032 212 K CA 0.047 56.365 56.287 0.050 0.000 0.958 212 K CB 0.737 33.271 32.500 0.057 0.000 0.978 212 K HN 0.613 nan 8.250 nan 0.000 0.472 213 M N 4.074 123.723 119.600 0.081 0.000 2.336 213 M HA 0.498 4.978 4.480 -0.000 0.000 0.342 213 M C -0.036 176.478 176.300 0.356 0.000 1.128 213 M CA -0.540 54.864 55.300 0.174 0.000 1.016 213 M CB 0.770 33.288 32.600 -0.137 0.000 1.665 213 M HN 0.404 nan 8.290 nan 0.000 0.445 214 I N 3.476 124.320 120.570 0.457 0.000 2.619 214 I HA 0.578 4.748 4.170 -0.000 0.000 0.292 214 I C -1.080 175.084 176.117 0.079 0.000 1.100 214 I CA -0.715 60.740 61.300 0.258 0.000 1.043 214 I CB 3.117 41.183 38.000 0.110 0.000 1.239 214 I HN 0.675 nan 8.210 nan 0.000 0.420 215 I N 6.208 126.629 120.570 -0.248 0.000 2.534 215 I HA 0.521 4.690 4.170 -0.000 0.000 0.288 215 I C -1.596 174.360 176.117 -0.269 0.000 1.077 215 I CA -0.580 60.415 61.300 -0.507 0.000 1.051 215 I CB 1.846 39.081 38.000 -1.276 0.000 1.234 215 I HN 0.220 nan 8.210 nan 0.000 0.425 216 V N 7.784 127.588 119.914 -0.183 0.000 2.350 216 V HA 0.613 4.733 4.120 -0.000 0.000 0.285 216 V C -0.413 175.619 176.094 -0.105 0.000 1.014 216 V CA -0.483 61.747 62.300 -0.117 0.000 0.831 216 V CB 1.356 33.130 31.823 -0.081 0.000 1.000 216 V HN 0.731 nan 8.190 nan 0.000 0.433 217 N N 2.091 120.735 118.700 -0.093 0.000 2.610 217 N HA 0.589 5.329 4.740 -0.000 0.000 0.264 217 N C 0.603 176.085 175.510 -0.046 0.000 1.348 217 N CA 0.003 53.013 53.050 -0.066 0.000 0.819 217 N CB 2.540 40.984 38.487 -0.073 0.000 1.521 217 N HN 0.481 nan 8.380 nan 0.000 0.497 218 A N -0.135 122.667 122.820 -0.030 0.000 2.021 218 A HA 0.297 4.617 4.320 -0.000 0.000 0.216 218 A C 0.742 178.317 177.584 -0.015 0.000 1.163 218 A CA 1.674 53.699 52.037 -0.020 0.000 0.676 218 A CB -0.344 18.648 19.000 -0.013 0.000 0.818 218 A HN 0.735 nan 8.150 nan 0.000 0.453 219 E N 0.415 120.606 120.200 -0.015 0.000 2.369 219 E HA 0.622 4.972 4.350 -0.000 0.000 0.270 219 E C -3.182 173.410 176.600 -0.013 0.000 0.909 219 E CA -2.180 54.215 56.400 -0.007 0.000 0.775 219 E CB 0.865 30.567 29.700 0.005 0.000 1.270 219 E HN 0.213 nan 8.360 nan 0.000 0.445 220 P HA 0.345 nan 4.420 nan 0.000 0.274 220 P C -0.153 177.154 177.300 0.012 0.000 1.237 220 P CA 0.096 63.193 63.100 -0.004 0.000 0.793 220 P CB 1.121 32.826 31.700 0.007 0.000 0.977 221 T N -4.512 110.054 114.554 0.019 0.000 2.916 221 T HA 0.539 4.888 4.350 -0.000 0.000 0.292 221 T C 1.451 176.199 174.700 0.080 0.000 1.064 221 T CA -0.398 61.733 62.100 0.051 0.000 1.011 221 T CB 0.740 69.640 68.868 0.054 0.000 1.152 221 T HN 0.250 nan 8.240 nan 0.000 0.510 222 M N 0.425 120.084 119.600 0.098 0.000 2.460 222 M HA 0.482 4.962 4.480 -0.000 0.000 0.263 222 M C 2.354 178.748 176.300 0.156 0.000 1.071 222 M CA 2.043 57.411 55.300 0.112 0.000 1.096 222 M CB -1.924 30.740 32.600 0.107 0.000 1.408 222 M HN 1.128 nan 8.290 nan 0.000 0.463 223 A N -0.511 122.421 122.820 0.186 0.000 2.218 223 A HA 0.155 4.475 4.320 -0.000 0.000 0.209 223 A C 1.678 179.420 177.584 0.263 0.000 1.168 223 A CA 1.108 53.269 52.037 0.207 0.000 0.804 223 A CB -0.765 18.355 19.000 0.200 0.000 0.834 223 A HN 0.606 nan 8.150 nan 0.000 0.482 224 D N 0.787 121.332 120.400 0.243 0.000 2.170 224 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 224 D C -0.730 175.730 176.300 0.267 0.000 1.004 224 D CA 1.936 56.093 54.000 0.262 0.000 0.860 224 D CB -0.892 39.970 40.800 0.103 0.000 0.931 224 D HN 0.334 nan 8.370 nan 0.000 0.448 225 P HA -0.122 nan 4.420 nan 0.000 0.217 225 P C 1.594 178.916 177.300 0.037 0.000 1.148 225 P CA 0.974 64.127 63.100 0.089 0.000 0.828 225 P CB -0.265 31.479 31.700 0.074 0.000 0.783 226 I N -6.500 114.034 120.570 -0.061 0.000 3.111 226 I HA 0.055 4.225 4.170 -0.000 0.000 0.272 226 I C 0.222 176.157 176.117 -0.303 0.000 1.268 226 I CA 0.319 61.473 61.300 -0.242 0.000 1.467 226 I CB -0.668 37.033 38.000 -0.499 0.000 1.087 226 I HN -0.302 nan 8.210 nan 0.000 0.467 227 F N 2.855 122.766 119.950 -0.065 0.000 2.427 227 F HA 0.178 4.705 4.527 -0.000 0.000 0.352 227 F C 1.373 177.164 175.800 -0.016 0.000 1.100 227 F CA -0.098 57.881 58.000 -0.035 0.000 1.191 227 F CB 0.452 39.438 39.000 -0.023 0.000 1.128 227 F HN -0.040 nan 8.300 nan 0.000 0.533 228 D N 1.619 122.114 120.400 0.158 0.000 2.149 228 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 228 D C 0.213 176.576 176.300 0.106 0.000 0.972 228 D CA 1.312 55.370 54.000 0.097 0.000 0.835 228 D CB 0.249 41.090 40.800 0.068 0.000 0.966 228 D HN 0.076 nan 8.370 nan 0.000 0.476 229 V N 1.075 121.073 119.914 0.139 0.000 2.577 229 V HA 0.263 4.383 4.120 -0.000 0.000 0.303 229 V C -0.501 175.627 176.094 0.056 0.000 1.042 229 V CA -0.791 61.558 62.300 0.082 0.000 0.872 229 V CB 2.346 34.205 31.823 0.060 0.000 0.998 229 V HN -0.143 nan 8.190 nan 0.000 0.423 230 K N 6.024 126.435 120.400 0.018 0.000 2.450 230 K HA 0.700 5.020 4.320 -0.000 0.000 0.257 230 K C -1.237 175.338 176.600 -0.042 0.000 0.953 230 K CA -0.400 55.863 56.287 -0.040 0.000 0.844 230 K CB 2.247 34.736 32.500 -0.019 0.000 1.103 230 K HN 0.513 nan 8.250 nan 0.000 0.429 231 I N 3.949 124.478 120.570 -0.068 0.000 2.404 231 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 231 I C -0.414 175.670 176.117 -0.056 0.000 0.992 231 I CA -1.059 60.212 61.300 -0.049 0.000 1.149 231 I CB 1.411 39.385 38.000 -0.044 0.000 1.315 231 I HN 0.380 nan 8.210 nan 0.000 0.446 232 I N 4.826 125.373 120.570 -0.038 0.000 2.362 232 I HA 0.741 4.910 4.170 -0.000 0.000 0.289 232 I C 0.464 176.565 176.117 -0.027 0.000 0.994 232 I CA 0.055 61.335 61.300 -0.034 0.000 1.158 232 I CB 0.817 38.803 38.000 -0.024 0.000 1.315 232 I HN 0.845 nan 8.210 nan 0.000 0.451 233 G N 6.609 115.392 108.800 -0.028 0.000 2.327 233 G HA2 0.144 4.104 3.960 -0.000 0.000 0.291 233 G HA3 0.144 4.104 3.960 -0.000 0.000 0.291 233 G C -1.418 173.467 174.900 -0.025 0.000 1.290 233 G CA -0.936 44.151 45.100 -0.022 0.000 0.857 233 G HN 0.368 nan 8.290 nan 0.000 0.520 234 K N 0.598 120.986 120.400 -0.020 0.000 2.276 234 K HA 0.516 4.836 4.320 -0.000 0.000 0.283 234 K C 1.299 177.881 176.600 -0.030 0.000 1.044 234 K CA 0.151 56.425 56.287 -0.022 0.000 0.944 234 K CB 1.930 34.422 32.500 -0.014 0.000 1.012 234 K HN 0.647 nan 8.250 nan 0.000 0.472 235 A N 3.534 126.328 122.820 -0.043 0.000 1.940 235 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 235 A C 2.115 179.669 177.584 -0.050 0.000 1.176 235 A CA 2.100 54.102 52.037 -0.058 0.000 0.631 235 A CB -0.902 18.045 19.000 -0.089 0.000 0.814 235 A HN 0.943 nan 8.150 nan 0.000 0.446 236 G N -0.708 108.070 108.800 -0.037 0.000 2.470 236 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 236 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 236 G C 1.346 176.245 174.900 -0.000 0.000 1.121 236 G CA 1.017 46.110 45.100 -0.013 0.000 0.766 236 G HN 0.720 nan 8.290 nan 0.000 0.553 237 E N -0.486 119.710 120.200 -0.007 0.000 2.290 237 E HA 0.105 4.455 4.350 -0.000 0.000 0.197 237 E C 2.447 179.043 176.600 -0.007 0.000 0.948 237 E CA 0.002 56.401 56.400 -0.003 0.000 0.895 237 E CB 0.299 29.998 29.700 -0.003 0.000 0.865 237 E HN 0.281 nan 8.360 nan 0.000 0.486 238 V N 1.909 121.814 119.914 -0.015 0.000 2.346 238 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 238 V C 2.257 178.341 176.094 -0.016 0.000 1.037 238 V CA 0.985 63.274 62.300 -0.017 0.000 1.029 238 V CB -0.259 31.548 31.823 -0.026 0.000 0.663 238 V HN 0.274 nan 8.190 nan 0.000 0.454 239 L N 0.809 122.019 121.223 -0.021 0.000 2.012 239 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 239 L C 0.418 177.288 176.870 -0.001 0.000 1.073 239 L CA 2.558 57.388 54.840 -0.017 0.000 0.748 239 L CB -2.505 39.537 42.059 -0.029 0.000 0.891 239 L HN 0.349 nan 8.230 nan 0.000 0.431 240 P HA -0.190 nan 4.420 nan 0.000 0.216 240 P C 1.433 178.737 177.300 0.008 0.000 1.150 240 P CA 1.436 64.545 63.100 0.016 0.000 0.837 240 P CB -0.070 31.643 31.700 0.021 0.000 0.786 241 K N -0.449 119.952 120.400 0.003 0.000 2.097 241 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 241 K C 2.340 178.940 176.600 0.001 0.000 1.050 241 K CA 1.035 57.322 56.287 0.001 0.000 0.938 241 K CB -0.414 32.086 32.500 -0.001 0.000 0.718 241 K HN 0.204 nan 8.250 nan 0.000 0.442 242 I N 0.639 121.208 120.570 -0.001 0.000 2.202 242 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 242 I C 2.235 178.353 176.117 0.002 0.000 1.091 242 I CA 0.921 62.220 61.300 -0.001 0.000 1.368 242 I CB -0.264 37.733 38.000 -0.006 0.000 1.058 242 I HN -0.097 nan 8.210 nan 0.000 0.410 243 V N 1.299 121.215 119.914 0.004 0.000 2.332 243 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 243 V C 3.023 179.121 176.094 0.007 0.000 1.055 243 V CA 2.522 64.826 62.300 0.007 0.000 1.038 243 V CB -1.336 30.496 31.823 0.014 0.000 0.651 243 V HN 0.621 nan 8.190 nan 0.000 0.450 244 E N 0.280 120.483 120.200 0.006 0.000 2.023 244 E HA -0.350 4.000 4.350 -0.000 0.000 0.196 244 E C 2.040 178.642 176.600 0.004 0.000 1.003 244 E CA 1.726 58.129 56.400 0.005 0.000 0.809 244 E CB -0.828 28.874 29.700 0.003 0.000 0.755 244 E HN 0.697 nan 8.360 nan 0.000 0.449 245 E N 0.065 120.267 120.200 0.004 0.000 2.219 245 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 245 E C 1.915 178.518 176.600 0.005 0.000 0.998 245 E CA 1.260 57.662 56.400 0.004 0.000 0.818 245 E CB -0.341 29.361 29.700 0.004 0.000 0.741 245 E HN 0.363 nan 8.360 nan 0.000 0.477 246 V N 0.375 120.292 119.914 0.005 0.000 2.548 246 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 246 V C 2.111 178.208 176.094 0.005 0.000 1.055 246 V CA 1.822 64.125 62.300 0.005 0.000 1.065 246 V CB -0.315 31.511 31.823 0.005 0.000 0.681 246 V HN 0.231 nan 8.190 nan 0.000 0.462 247 K N -0.317 120.086 120.400 0.005 0.000 2.103 247 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 247 K C 2.443 179.046 176.600 0.004 0.000 1.052 247 K CA 0.723 57.013 56.287 0.004 0.000 0.945 247 K CB -0.192 32.310 32.500 0.004 0.000 0.722 247 K HN 0.120 nan 8.250 nan 0.000 0.443 248 R N 1.520 122.022 120.500 0.003 0.000 2.096 248 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 248 R C 1.769 178.071 176.300 0.004 0.000 1.127 248 R CA 1.204 57.306 56.100 0.003 0.000 0.968 248 R CB -0.386 29.916 30.300 0.003 0.000 0.861 248 R HN 0.229 nan 8.270 nan 0.000 0.440 249 L N -0.038 121.187 121.223 0.004 0.000 2.610 249 L HA 0.067 4.407 4.340 -0.000 0.000 0.232 249 L C 1.958 178.831 176.870 0.005 0.000 1.149 249 L CA 0.452 55.294 54.840 0.005 0.000 0.872 249 L CB -0.024 42.039 42.059 0.006 0.000 0.992 249 L HN 0.040 nan 8.230 nan 0.000 0.447 250 R N -1.231 119.272 120.500 0.004 0.000 2.373 250 R HA 0.044 4.384 4.340 -0.000 0.000 0.221 250 R C 2.357 178.659 176.300 0.004 0.000 0.893 250 R CA 0.731 56.833 56.100 0.004 0.000 1.049 250 R CB 0.387 30.689 30.300 0.004 0.000 1.119 250 R HN 0.316 nan 8.270 nan 0.000 0.535 251 S N 0.230 115.932 115.700 0.003 0.000 2.436 251 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 251 S C 1.041 175.643 174.600 0.003 0.000 1.014 251 S CA 0.745 58.946 58.200 0.003 0.000 0.950 251 S CB -0.066 63.135 63.200 0.002 0.000 0.784 251 S HN 0.339 nan 8.310 nan 0.000 0.504 252 E N 0.000 120.202 120.200 0.003 0.000 2.725 252 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 252 E CA 0.000 56.402 56.400 0.003 0.000 0.976 252 E CB 0.000 29.702 29.700 0.003 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440