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 1wqw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 L N 1.459 122.680 121.223 -0.003 0.000 2.341 2 L HA 0.443 4.782 4.340 -0.001 0.000 0.214 2 L C 1.458 178.347 176.870 0.031 0.000 1.115 2 L CA 0.987 55.834 54.840 0.012 0.000 0.820 2 L CB -0.403 41.674 42.059 0.030 0.000 0.944 2 L HN 0.872 nan 8.230 nan 0.000 0.452 3 G N 1.375 110.191 108.800 0.027 0.000 2.273 3 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.280 3 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.280 3 G C 0.207 175.130 174.900 0.039 0.000 1.047 3 G CA -0.113 45.004 45.100 0.028 0.000 0.869 3 G HN 0.233 nan 8.290 nan 0.000 0.502 4 L N -0.653 120.601 121.223 0.052 0.000 2.453 4 L HA 0.231 4.571 4.340 -0.001 0.000 0.272 4 L C 1.357 178.250 176.870 0.038 0.000 1.182 4 L CA -0.085 54.788 54.840 0.056 0.000 0.858 4 L CB 0.568 42.673 42.059 0.077 0.000 1.120 4 L HN -0.011 nan 8.230 nan 0.000 0.474 5 K N 0.899 121.316 120.400 0.030 0.000 2.373 5 K HA 0.122 4.441 4.320 -0.001 0.000 0.202 5 K C 0.597 177.210 176.600 0.022 0.000 1.025 5 K CA 0.003 56.305 56.287 0.024 0.000 1.115 5 K CB 0.183 32.695 32.500 0.019 0.000 0.858 5 K HN 0.750 nan 8.250 nan 0.000 0.525 6 T N -1.550 113.017 114.554 0.022 0.000 2.856 6 T HA 0.141 4.491 4.350 -0.001 0.000 0.306 6 T C 1.372 176.092 174.700 0.033 0.000 1.062 6 T CA -0.195 61.919 62.100 0.023 0.000 1.083 6 T CB 1.310 70.185 68.868 0.013 0.000 0.984 6 T HN -0.115 nan 8.240 nan 0.000 0.542 7 S N 0.676 116.401 115.700 0.042 0.000 2.371 7 S HA 0.159 4.629 4.470 -0.001 0.000 0.221 7 S C 1.632 176.269 174.600 0.062 0.000 1.036 7 S CA 0.406 58.636 58.200 0.049 0.000 0.965 7 S CB -0.308 62.922 63.200 0.050 0.000 0.845 7 S HN 0.718 nan 8.310 nan 0.000 0.475 8 I N -0.077 120.543 120.570 0.082 0.000 3.650 8 I HA 0.261 4.431 4.170 -0.001 0.000 0.261 8 I C -0.184 175.966 176.117 0.055 0.000 1.154 8 I CA 0.044 61.401 61.300 0.095 0.000 1.418 8 I CB 0.173 38.284 38.000 0.185 0.000 1.539 8 I HN 0.033 nan 8.210 nan 0.000 0.449 9 I N 2.790 123.384 120.570 0.039 0.000 2.494 9 I HA 0.136 4.305 4.170 -0.001 0.000 0.289 9 I C 0.987 177.096 176.117 -0.013 0.000 1.106 9 I CA 0.731 62.017 61.300 -0.025 0.000 1.369 9 I CB 0.140 38.097 38.000 -0.071 0.000 1.410 9 I HN 0.584 nan 8.210 nan 0.000 0.523 10 G N 5.210 114.015 108.800 0.009 0.000 2.163 10 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.213 10 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.213 10 G C 1.036 175.972 174.900 0.060 0.000 0.991 10 G CA -0.301 44.827 45.100 0.046 0.000 0.653 10 G HN 0.644 nan 8.290 nan 0.000 0.518 11 R N -0.490 120.039 120.500 0.047 0.000 2.152 11 R HA 0.066 4.406 4.340 -0.001 0.000 0.232 11 R C 1.373 177.705 176.300 0.053 0.000 1.117 11 R CA 1.254 57.383 56.100 0.047 0.000 0.981 11 R CB 0.134 30.459 30.300 0.042 0.000 0.870 11 R HN 0.407 nan 8.270 nan 0.000 0.451 12 R N 0.096 120.632 120.500 0.060 0.000 2.651 12 R HA 0.375 4.714 4.340 -0.001 0.000 0.278 12 R C -1.847 174.508 176.300 0.092 0.000 1.010 12 R CA -0.469 55.670 56.100 0.066 0.000 0.896 12 R CB 2.253 32.585 30.300 0.055 0.000 1.211 12 R HN -0.153 nan 8.270 nan 0.000 0.456 13 V N 5.590 125.563 119.914 0.098 0.000 2.577 13 V HA 0.473 4.593 4.120 -0.001 0.000 0.303 13 V C -0.418 175.731 176.094 0.092 0.000 1.042 13 V CA -0.669 61.709 62.300 0.130 0.000 0.872 13 V CB 2.004 33.924 31.823 0.162 0.000 0.998 13 V HN 0.646 nan 8.190 nan 0.000 0.423 14 I N 5.218 125.855 120.570 0.111 0.000 2.354 14 I HA 0.394 4.563 4.170 -0.001 0.000 0.286 14 I C -0.909 175.257 176.117 0.081 0.000 1.007 14 I CA -0.633 60.691 61.300 0.040 0.000 1.167 14 I CB 1.121 39.153 38.000 0.053 0.000 1.320 14 I HN 0.700 nan 8.210 nan 0.000 0.458 15 Y N 7.740 127.956 120.300 -0.140 0.000 2.361 15 Y HA 0.636 5.186 4.550 0.000 0.000 0.332 15 Y C -1.557 174.224 175.900 -0.198 0.000 1.101 15 Y CA -0.589 57.464 58.100 -0.078 0.000 1.137 15 Y CB 1.026 39.407 38.460 -0.131 0.000 1.207 15 Y HN 0.304 nan 8.280 nan 0.000 0.463 16 F N 3.932 123.274 119.950 -1.013 0.000 2.540 16 F HA 0.361 4.888 4.527 -0.001 0.000 0.317 16 F C 0.914 176.102 175.800 -1.020 0.000 1.104 16 F CA -0.772 56.709 58.000 -0.865 0.000 0.913 16 F CB 2.342 41.064 39.000 -0.463 0.000 1.170 16 F HN 0.597 nan 8.300 nan 0.000 0.450 17 Q N 0.554 120.054 119.800 -0.500 0.000 2.123 17 Q HA -0.041 4.298 4.340 -0.001 0.000 0.199 17 Q C -0.007 175.959 176.000 -0.057 0.000 0.966 17 Q CA 1.209 56.892 55.803 -0.200 0.000 0.845 17 Q CB 0.486 29.197 28.738 -0.045 0.000 0.907 17 Q HN 0.659 nan 8.270 nan 0.000 0.439 18 E N -0.292 119.893 120.200 -0.024 0.000 2.321 18 E HA 0.555 4.904 4.350 -0.001 0.000 0.278 18 E C -1.867 174.719 176.600 -0.023 0.000 0.902 18 E CA -0.338 56.059 56.400 -0.005 0.000 0.758 18 E CB 1.808 31.511 29.700 0.005 0.000 1.213 18 E HN 0.055 nan 8.360 nan 0.000 0.426 19 I N 1.940 122.444 120.570 -0.110 0.000 3.102 19 I HA 0.262 4.431 4.170 -0.001 0.000 0.310 19 I C 1.101 177.125 176.117 -0.154 0.000 1.246 19 I CA -0.331 60.829 61.300 -0.234 0.000 0.979 19 I CB 2.239 39.869 38.000 -0.617 0.000 1.267 19 I HN 0.820 nan 8.210 nan 0.000 0.451 20 T N 0.684 115.162 114.554 -0.127 0.000 2.698 20 T HA 0.032 4.381 4.350 -0.001 0.000 0.260 20 T C 0.656 175.308 174.700 -0.081 0.000 1.044 20 T CA 0.905 62.964 62.100 -0.067 0.000 1.149 20 T CB -0.175 68.680 68.868 -0.021 0.000 0.864 20 T HN 0.501 nan 8.240 nan 0.000 0.419 21 S N 0.147 115.788 115.700 -0.098 0.000 2.592 21 S HA 0.422 4.892 4.470 -0.001 0.000 0.275 21 S C 0.827 175.352 174.600 -0.125 0.000 1.169 21 S CA 0.001 58.137 58.200 -0.107 0.000 0.958 21 S CB 1.467 64.645 63.200 -0.037 0.000 1.095 21 S HN 0.543 nan 8.310 nan 0.000 0.471 22 T N 2.833 117.296 114.554 -0.151 0.000 2.867 22 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 22 T C 1.432 176.114 174.700 -0.029 0.000 1.057 22 T CA 1.576 63.603 62.100 -0.122 0.000 1.136 22 T CB -0.574 68.248 68.868 -0.077 0.000 0.874 22 T HN 0.523 nan 8.240 nan 0.000 0.466 23 N N 1.197 119.851 118.700 -0.076 0.000 2.106 23 N HA -0.042 4.698 4.740 -0.001 0.000 0.188 23 N C 2.080 177.602 175.510 0.020 0.000 1.029 23 N CA 1.114 54.134 53.050 -0.050 0.000 0.848 23 N CB -0.230 38.175 38.487 -0.137 0.000 1.007 23 N HN 0.391 nan 8.380 nan 0.000 0.423 24 E N -0.138 120.091 120.200 0.049 0.000 2.051 24 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 24 E C 1.790 178.420 176.600 0.049 0.000 0.991 24 E CA 0.613 57.053 56.400 0.066 0.000 0.799 24 E CB -0.493 29.256 29.700 0.081 0.000 0.748 24 E HN 0.392 nan 8.360 nan 0.000 0.449 25 F N 1.462 121.367 119.950 -0.075 0.000 2.134 25 F HA -0.162 4.364 4.527 -0.001 0.000 0.299 25 F C 2.226 178.012 175.800 -0.023 0.000 1.097 25 F CA 1.491 59.453 58.000 -0.063 0.000 1.264 25 F CB -0.192 38.714 39.000 -0.156 0.000 1.001 25 F HN -0.016 nan 8.300 nan 0.000 0.479 26 A N 0.145 123.055 122.820 0.151 0.000 1.930 26 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 26 A C 2.196 179.755 177.584 -0.042 0.000 1.175 26 A CA 1.742 53.820 52.037 0.070 0.000 0.627 26 A CB -0.571 18.472 19.000 0.072 0.000 0.815 26 A HN 0.473 nan 8.150 nan 0.000 0.443 27 K N -0.599 119.778 120.400 -0.039 0.000 2.103 27 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 27 K C 1.755 178.312 176.600 -0.071 0.000 1.052 27 K CA 1.596 57.857 56.287 -0.044 0.000 0.945 27 K CB -0.192 32.297 32.500 -0.018 0.000 0.722 27 K HN 0.657 nan 8.250 nan 0.000 0.443 28 T N -1.995 112.485 114.554 -0.122 0.000 3.086 28 T HA 0.159 4.508 4.350 -0.001 0.000 0.250 28 T C 0.437 175.015 174.700 -0.203 0.000 1.074 28 T CA -0.514 61.504 62.100 -0.137 0.000 0.988 28 T CB 0.274 69.066 68.868 -0.125 0.000 0.988 28 T HN -0.181 nan 8.240 nan 0.000 0.530 29 S N 0.920 116.449 115.700 -0.285 0.000 2.503 29 S HA 0.485 4.954 4.470 -0.001 0.000 0.301 29 S C -1.321 173.216 174.600 -0.105 0.000 1.087 29 S CA -0.840 57.186 58.200 -0.291 0.000 1.042 29 S CB 1.061 63.845 63.200 -0.693 0.000 1.043 29 S HN 0.397 nan 8.310 nan 0.000 0.489 30 Y N 3.801 124.046 120.300 -0.091 0.000 2.537 30 Y HA 0.497 5.046 4.550 -0.001 0.000 0.339 30 Y C -0.921 174.978 175.900 -0.001 0.000 1.066 30 Y CA -0.117 57.962 58.100 -0.035 0.000 1.357 30 Y CB -0.152 38.297 38.460 -0.019 0.000 1.175 30 Y HN 0.491 nan 8.280 nan 0.000 0.525 31 L N 6.272 127.087 121.223 -0.680 0.000 2.422 31 L HA 0.372 4.712 4.340 -0.001 0.000 0.264 31 L C -0.588 175.966 176.870 -0.527 0.000 0.984 31 L CA -1.261 53.319 54.840 -0.433 0.000 0.819 31 L CB 2.354 44.328 42.059 -0.142 0.000 1.330 31 L HN 0.611 nan 8.230 nan 0.000 0.410 32 E N 1.142 121.154 120.200 -0.313 0.000 2.390 32 E HA 0.128 4.477 4.350 -0.001 0.000 0.261 32 E C -0.362 176.174 176.600 -0.105 0.000 1.076 32 E CA -0.686 55.602 56.400 -0.186 0.000 0.905 32 E CB 1.178 30.846 29.700 -0.053 0.000 0.984 32 E HN 0.560 nan 8.360 nan 0.000 0.427 33 E N 0.802 120.969 120.200 -0.056 0.000 2.452 33 E HA 0.047 4.396 4.350 -0.001 0.000 0.261 33 E C 0.640 177.232 176.600 -0.014 0.000 0.987 33 E CA 1.074 57.460 56.400 -0.024 0.000 0.926 33 E CB -0.016 29.706 29.700 0.037 0.000 0.934 33 E HN 0.825 nan 8.360 nan 0.000 0.452 34 G N 3.141 111.914 108.800 -0.046 0.000 2.217 34 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.246 34 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.246 34 G C 0.332 175.221 174.900 -0.019 0.000 0.990 34 G CA 0.219 45.295 45.100 -0.039 0.000 0.627 34 G HN 0.641 nan 8.290 nan 0.000 0.522 35 T N 1.413 115.960 114.554 -0.012 0.000 2.888 35 T HA 0.446 4.795 4.350 -0.001 0.000 0.301 35 T C 0.441 175.168 174.700 0.044 0.000 1.001 35 T CA 0.312 62.428 62.100 0.027 0.000 1.147 35 T CB 2.021 70.905 68.868 0.027 0.000 0.931 35 T HN 0.518 nan 8.240 nan 0.000 0.541 36 V N 5.392 125.361 119.914 0.092 0.000 2.435 36 V HA 0.399 4.518 4.120 -0.001 0.000 0.290 36 V C -0.085 176.112 176.094 0.170 0.000 1.030 36 V CA -0.937 61.438 62.300 0.126 0.000 0.881 36 V CB 1.454 33.392 31.823 0.191 0.000 0.983 36 V HN 0.686 nan 8.190 nan 0.000 0.445 37 I N 5.471 126.136 120.570 0.159 0.000 2.339 37 I HA 0.541 4.711 4.170 -0.001 0.000 0.290 37 I C -0.182 176.027 176.117 0.153 0.000 0.994 37 I CA -0.367 61.035 61.300 0.171 0.000 1.191 37 I CB 1.398 39.483 38.000 0.142 0.000 1.343 37 I HN 0.384 nan 8.210 nan 0.000 0.458 38 V N 5.874 125.905 119.914 0.194 0.000 2.925 38 V HA 0.943 5.062 4.120 -0.001 0.000 0.311 38 V C -0.940 175.257 176.094 0.171 0.000 1.104 38 V CA -0.308 62.102 62.300 0.183 0.000 0.954 38 V CB 2.138 34.077 31.823 0.193 0.000 1.022 38 V HN 0.914 nan 8.190 nan 0.000 0.427 39 A N 3.565 126.476 122.820 0.151 0.000 2.515 39 A HA 0.653 4.972 4.320 -0.001 0.000 0.298 39 A C 0.118 177.833 177.584 0.217 0.000 1.059 39 A CA -0.393 51.708 52.037 0.106 0.000 0.698 39 A CB 1.628 20.633 19.000 0.007 0.000 1.289 39 A HN 0.779 nan 8.150 nan 0.000 0.404 40 D N 0.258 120.762 120.400 0.174 0.000 2.144 40 D HA -0.006 4.633 4.640 -0.001 0.000 0.200 40 D C 0.472 176.979 176.300 0.345 0.000 0.978 40 D CA 1.688 55.820 54.000 0.220 0.000 0.833 40 D CB 0.278 41.189 40.800 0.185 0.000 0.961 40 D HN 0.551 nan 8.370 nan 0.000 0.470 41 K N -0.312 120.251 120.400 0.271 0.000 2.527 41 K HA 0.258 4.577 4.320 -0.001 0.000 0.260 41 K C -1.476 175.149 176.600 0.041 0.000 0.937 41 K CA -0.562 55.854 56.287 0.215 0.000 0.826 41 K CB 1.926 34.500 32.500 0.123 0.000 1.359 41 K HN -0.258 nan 8.250 nan 0.000 0.434 42 Q N 1.248 120.979 119.800 -0.116 0.000 2.337 42 Q HA 0.213 4.552 4.340 -0.001 0.000 0.266 42 Q C 0.165 176.085 176.000 -0.132 0.000 1.023 42 Q CA -0.551 55.163 55.803 -0.149 0.000 0.829 42 Q CB 2.124 30.728 28.738 -0.223 0.000 1.306 42 Q HN 0.867 nan 8.270 nan 0.000 0.449 43 T N -1.512 112.990 114.554 -0.088 0.000 3.037 43 T HA 0.166 4.516 4.350 -0.001 0.000 0.251 43 T C 0.940 175.608 174.700 -0.053 0.000 1.079 43 T CA 0.258 62.319 62.100 -0.064 0.000 1.067 43 T CB 0.332 69.176 68.868 -0.040 0.000 0.948 43 T HN 0.408 nan 8.240 nan 0.000 0.496 44 M N 2.076 121.648 119.600 -0.047 0.000 3.002 44 M HA 0.396 4.876 4.480 -0.001 0.000 0.398 44 M C 0.630 176.942 176.300 0.021 0.000 1.366 44 M CA -0.759 54.539 55.300 -0.004 0.000 0.824 44 M CB 0.505 33.115 32.600 0.017 0.000 1.414 44 M HN 0.301 nan 8.290 nan 0.000 0.501 45 G N 1.050 109.824 108.800 -0.042 0.000 2.441 45 G HA2 0.320 4.279 3.960 -0.001 0.000 0.243 45 G HA3 0.320 4.279 3.960 -0.001 0.000 0.243 45 G C -0.533 174.404 174.900 0.062 0.000 1.281 45 G CA 0.256 45.319 45.100 -0.062 0.000 0.854 45 G HN 0.704 nan 8.290 nan 0.000 0.560 46 H N -1.222 117.858 119.070 0.016 0.000 2.980 46 H HA 0.744 5.299 4.556 -0.001 0.000 0.367 46 H C 0.324 175.649 175.328 -0.004 0.000 1.206 46 H CA -0.527 55.540 56.048 0.033 0.000 1.126 46 H CB 1.076 30.832 29.762 -0.009 0.000 1.838 46 H HN 0.698 nan 8.280 nan 0.000 0.552 47 G N 0.121 109.048 108.800 0.212 0.000 2.583 47 G HA2 0.166 4.125 3.960 -0.001 0.000 0.280 47 G HA3 0.166 4.125 3.960 -0.001 0.000 0.280 47 G C 0.495 175.456 174.900 0.101 0.000 1.376 47 G CA -0.994 44.161 45.100 0.092 0.000 1.043 47 G HN 0.727 nan 8.290 nan 0.000 0.538 48 R N -1.817 118.689 120.500 0.010 0.000 2.159 48 R HA 0.005 4.344 4.340 -0.001 0.000 0.237 48 R C -0.147 176.152 176.300 -0.002 0.000 1.131 48 R CA 0.916 57.005 56.100 -0.018 0.000 0.982 48 R CB -0.210 30.046 30.300 -0.073 0.000 0.868 48 R HN 0.178 nan 8.270 nan 0.000 0.453 49 L N 1.359 122.589 121.223 0.011 0.000 2.409 49 L HA 0.217 4.556 4.340 -0.001 0.000 0.262 49 L C -1.068 175.798 176.870 -0.007 0.000 1.346 49 L CA -0.061 54.775 54.840 -0.007 0.000 0.848 49 L CB 1.053 43.105 42.059 -0.011 0.000 1.006 49 L HN 0.134 nan 8.230 nan 0.000 0.505 50 N N 0.778 119.463 118.700 -0.025 0.000 2.782 50 N HA -0.200 4.540 4.740 -0.001 0.000 0.251 50 N C 0.023 175.534 175.510 0.003 0.000 1.101 50 N CA 0.873 53.905 53.050 -0.029 0.000 0.764 50 N CB -0.508 37.962 38.487 -0.028 0.000 1.122 50 N HN 0.490 nan 8.380 nan 0.000 0.561 51 R N 1.757 122.282 120.500 0.041 0.000 2.670 51 R HA 0.448 4.787 4.340 -0.001 0.000 0.289 51 R C -0.419 175.947 176.300 0.109 0.000 0.965 51 R CA -0.734 55.403 56.100 0.061 0.000 0.899 51 R CB 1.035 31.375 30.300 0.067 0.000 1.173 51 R HN 0.100 nan 8.270 nan 0.000 0.456 52 K N 3.214 123.659 120.400 0.075 0.000 2.326 52 K HA 0.080 4.399 4.320 -0.001 0.000 0.275 52 K C -1.144 175.519 176.600 0.106 0.000 1.018 52 K CA -0.317 56.015 56.287 0.075 0.000 0.962 52 K CB 0.546 33.048 32.500 0.004 0.000 0.953 52 K HN 0.654 nan 8.250 nan 0.000 0.475 53 W N 6.341 127.575 121.300 -0.110 0.000 2.336 53 W HA 0.166 4.825 4.660 -0.002 0.000 0.315 53 W C -0.905 175.447 176.519 -0.279 0.000 1.016 53 W CA -0.711 56.528 57.345 -0.176 0.000 1.318 53 W CB 0.978 30.313 29.460 -0.208 0.000 1.247 53 W HN 0.611 nan 8.180 nan 0.000 0.414 54 E N 3.075 122.872 120.200 -0.671 0.000 2.493 54 E HA -0.012 4.337 4.350 -0.001 0.000 0.255 54 E C -0.091 176.004 176.600 -0.840 0.000 0.999 54 E CA 0.615 56.670 56.400 -0.575 0.000 0.934 54 E CB 0.777 30.203 29.700 -0.456 0.000 0.940 54 E HN 0.243 nan 8.360 nan 0.000 0.473 55 S N 4.872 120.156 115.700 -0.692 0.000 2.272 55 S HA 0.232 4.701 4.470 -0.001 0.000 0.207 55 S C -2.197 172.182 174.600 -0.368 0.000 1.336 55 S CA -1.033 56.472 58.200 -1.159 0.000 1.259 55 S CB 0.726 63.192 63.200 -1.223 0.000 1.130 55 S HN 0.366 nan 8.310 nan 0.000 0.444 56 P HA 0.224 nan 4.420 nan 0.000 0.277 56 P C -0.067 177.462 177.300 0.382 0.000 1.271 56 P CA -0.382 62.812 63.100 0.157 0.000 0.795 56 P CB 0.588 32.339 31.700 0.085 0.000 1.101 57 E N -0.402 119.935 120.200 0.230 0.000 2.413 57 E HA 0.290 4.640 4.350 -0.001 0.000 0.263 57 E C 1.139 177.825 176.600 0.143 0.000 1.015 57 E CA 1.427 57.945 56.400 0.196 0.000 0.916 57 E CB -0.696 29.071 29.700 0.112 0.000 0.947 57 E HN 0.772 nan 8.360 nan 0.000 0.440 58 G N 2.217 111.054 108.800 0.061 0.000 2.278 58 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.210 58 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.210 58 G C 0.479 175.284 174.900 -0.159 0.000 1.000 58 G CA -0.106 44.980 45.100 -0.023 0.000 0.635 58 G HN 0.926 nan 8.290 nan 0.000 0.495 59 G N -0.600 108.018 108.800 -0.303 0.000 2.511 59 G HA2 0.685 4.644 3.960 -0.001 0.000 0.316 59 G HA3 0.685 4.644 3.960 -0.001 0.000 0.316 59 G C -0.802 173.273 174.900 -1.376 0.000 1.210 59 G CA -0.554 43.964 45.100 -0.970 0.000 0.969 59 G HN 0.910 nan 8.290 nan 0.000 0.492 60 L N 0.458 120.906 121.223 -1.292 0.000 2.277 60 L HA 0.579 4.918 4.340 -0.001 0.000 0.284 60 L C -1.381 175.179 176.870 -0.516 0.000 1.028 60 L CA -1.119 53.299 54.840 -0.703 0.000 0.835 60 L CB 0.295 42.177 42.059 -0.295 0.000 1.215 60 L HN 0.517 nan 8.230 nan 0.000 0.425 61 W N 7.759 129.114 121.300 0.092 0.000 2.336 61 W HA 0.609 5.269 4.660 -0.000 0.000 0.315 61 W C -0.888 175.648 176.519 0.028 0.000 1.016 61 W CA -1.001 56.377 57.345 0.055 0.000 1.318 61 W CB 0.920 30.417 29.460 0.061 0.000 1.247 61 W HN 0.377 nan 8.180 nan 0.000 0.414 62 L N 0.469 121.805 121.223 0.187 0.000 2.479 62 L HA 0.935 5.274 4.340 -0.001 0.000 0.255 62 L C -0.425 176.468 176.870 0.039 0.000 1.026 62 L CA -1.153 53.760 54.840 0.123 0.000 0.842 62 L CB 1.917 44.077 42.059 0.169 0.000 1.444 62 L HN 0.030 nan 8.230 nan 0.000 0.409 63 S N 0.734 116.455 115.700 0.035 0.000 2.549 63 S HA 0.850 5.319 4.470 -0.001 0.000 0.280 63 S C -0.818 173.781 174.600 -0.001 0.000 1.109 63 S CA -0.403 57.791 58.200 -0.009 0.000 0.905 63 S CB 1.527 64.721 63.200 -0.010 0.000 1.081 63 S HN 0.585 nan 8.310 nan 0.000 0.477 64 I N 1.885 122.425 120.570 -0.050 0.000 2.465 64 I HA 0.404 4.573 4.170 -0.001 0.000 0.291 64 I C -0.794 175.265 176.117 -0.098 0.000 1.014 64 I CA -1.007 60.248 61.300 -0.075 0.000 1.093 64 I CB 1.932 39.852 38.000 -0.134 0.000 1.267 64 I HN 0.259 nan 8.210 nan 0.000 0.431 65 V N 7.267 127.132 119.914 -0.082 0.000 2.432 65 V HA 0.397 4.516 4.120 -0.001 0.000 0.271 65 V C 0.119 176.134 176.094 -0.130 0.000 1.046 65 V CA -0.122 62.125 62.300 -0.088 0.000 0.945 65 V CB 0.963 32.744 31.823 -0.069 0.000 0.992 65 V HN 0.454 nan 8.190 nan 0.000 0.471 66 L N 3.638 124.786 121.223 -0.126 0.000 2.333 66 L HA 0.681 5.020 4.340 -0.001 0.000 0.263 66 L C 0.031 176.904 176.870 0.004 0.000 1.014 66 L CA -0.447 54.317 54.840 -0.126 0.000 0.820 66 L CB 2.311 44.219 42.059 -0.251 0.000 1.352 66 L HN 0.522 nan 8.230 nan 0.000 0.421 67 S N 0.960 116.724 115.700 0.107 0.000 2.605 67 S HA 0.362 4.831 4.470 -0.001 0.000 0.142 67 S C -2.635 172.071 174.600 0.177 0.000 1.452 67 S CA -0.822 57.446 58.200 0.113 0.000 1.240 67 S CB 0.327 63.574 63.200 0.077 0.000 1.538 67 S HN 0.277 nan 8.310 nan 0.000 0.394 68 P HA 0.132 nan 4.420 nan 0.000 0.260 68 P C -0.586 176.794 177.300 0.134 0.000 1.207 68 P CA -0.085 63.166 63.100 0.253 0.000 0.780 68 P CB 0.218 32.142 31.700 0.373 0.000 0.789 69 K N 2.760 123.206 120.400 0.077 0.000 3.006 69 K HA 0.191 4.510 4.320 -0.001 0.000 0.265 69 K C 0.230 176.830 176.600 -0.000 0.000 1.279 69 K CA -0.167 56.140 56.287 0.034 0.000 1.229 69 K CB -0.688 31.822 32.500 0.018 0.000 1.555 69 K HN 0.276 nan 8.250 nan 0.000 0.300 70 V N -3.016 116.906 119.914 0.014 0.000 3.046 70 V HA 0.693 4.813 4.120 -0.001 0.000 0.316 70 V C -2.507 173.585 176.094 -0.004 0.000 1.104 70 V CA -3.075 59.203 62.300 -0.037 0.000 1.006 70 V CB 1.634 33.398 31.823 -0.098 0.000 1.058 70 V HN 0.037 nan 8.190 nan 0.000 0.440 71 P HA 0.096 nan 4.420 nan 0.000 0.266 71 P C 0.510 177.828 177.300 0.030 0.000 1.193 71 P CA 0.274 63.374 63.100 0.001 0.000 0.770 71 P CB 0.526 32.218 31.700 -0.014 0.000 0.836 72 Q N 4.394 124.216 119.800 0.036 0.000 2.096 72 Q HA -0.291 4.048 4.340 -0.001 0.000 0.208 72 Q C 1.913 177.949 176.000 0.060 0.000 0.993 72 Q CA 2.292 58.123 55.803 0.045 0.000 0.862 72 Q CB -0.601 28.159 28.738 0.038 0.000 0.915 72 Q HN 0.433 nan 8.270 nan 0.000 0.416 73 K N -0.431 120.013 120.400 0.074 0.000 2.107 73 K HA -0.254 4.065 4.320 -0.001 0.000 0.211 73 K C 1.099 177.761 176.600 0.104 0.000 1.049 73 K CA 1.999 58.358 56.287 0.119 0.000 0.927 73 K CB -0.308 32.270 32.500 0.129 0.000 0.714 73 K HN 0.382 nan 8.250 nan 0.000 0.452 74 D N 0.427 120.875 120.400 0.081 0.000 2.234 74 D HA -0.080 4.559 4.640 -0.001 0.000 0.205 74 D C 1.989 178.412 176.300 0.205 0.000 0.962 74 D CA 0.467 54.549 54.000 0.137 0.000 0.855 74 D CB -0.047 40.810 40.800 0.096 0.000 0.951 74 D HN 0.121 nan 8.370 nan 0.000 0.500 75 L N 0.901 122.214 121.223 0.150 0.000 2.113 75 L HA -0.209 4.130 4.340 -0.001 0.000 0.221 75 L C -0.671 176.194 176.870 -0.009 0.000 1.084 75 L CA 1.920 56.821 54.840 0.101 0.000 0.787 75 L CB -1.990 40.100 42.059 0.051 0.000 0.893 75 L HN 0.095 nan 8.230 nan 0.000 0.440 76 P HA -0.121 nan 4.420 nan 0.000 0.239 76 P C 0.970 178.052 177.300 -0.362 0.000 1.184 76 P CA 1.095 64.001 63.100 -0.323 0.000 0.760 76 P CB -0.019 31.391 31.700 -0.484 0.000 0.884 77 K N -1.072 119.239 120.400 -0.149 0.000 2.404 77 K HA 0.119 4.439 4.320 -0.001 0.000 0.194 77 K C 1.436 177.902 176.600 -0.224 0.000 1.023 77 K CA 0.018 56.233 56.287 -0.121 0.000 1.094 77 K CB -0.052 32.594 32.500 0.243 0.000 0.841 77 K HN 0.071 nan 8.250 nan 0.000 0.523 78 I N 0.916 121.322 120.570 -0.273 0.000 2.264 78 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 78 I C 2.085 178.082 176.117 -0.198 0.000 1.111 78 I CA 1.351 62.474 61.300 -0.296 0.000 1.382 78 I CB -0.846 37.025 38.000 -0.215 0.000 1.060 78 I HN -0.079 nan 8.210 nan 0.000 0.418 79 V N 0.776 120.570 119.914 -0.200 0.000 2.332 79 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 79 V C 2.403 178.466 176.094 -0.051 0.000 1.055 79 V CA 1.682 63.877 62.300 -0.175 0.000 1.038 79 V CB -0.814 30.857 31.823 -0.253 0.000 0.651 79 V HN 0.149 nan 8.190 nan 0.000 0.450 80 F N -0.160 119.783 119.950 -0.011 0.000 2.216 80 F HA -0.069 4.457 4.527 -0.001 0.000 0.300 80 F C 2.133 177.913 175.800 -0.033 0.000 1.085 80 F CA 0.640 58.638 58.000 -0.003 0.000 1.326 80 F CB -1.176 37.861 39.000 0.062 0.000 1.027 80 F HN 0.093 nan 8.300 nan 0.000 0.497 81 L N -0.492 120.788 121.223 0.094 0.000 2.012 81 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 81 L C 2.773 179.645 176.870 0.003 0.000 1.073 81 L CA 1.550 56.397 54.840 0.013 0.000 0.748 81 L CB -1.454 40.544 42.059 -0.102 0.000 0.891 81 L HN 0.244 nan 8.230 nan 0.000 0.431 82 G N -0.595 108.188 108.800 -0.027 0.000 2.402 82 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 82 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 82 G C 1.781 176.674 174.900 -0.012 0.000 1.162 82 G CA 0.781 45.855 45.100 -0.043 0.000 0.777 82 G HN 0.460 nan 8.290 nan 0.000 0.539 83 A N 0.180 123.014 122.820 0.024 0.000 1.877 83 A HA 0.047 4.366 4.320 -0.001 0.000 0.216 83 A C 2.605 180.210 177.584 0.035 0.000 1.186 83 A CA 1.925 53.985 52.037 0.038 0.000 0.620 83 A CB -0.742 18.312 19.000 0.089 0.000 0.822 83 A HN 0.262 nan 8.150 nan 0.000 0.443 84 V N -0.029 119.915 119.914 0.050 0.000 2.407 84 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 84 V C 2.807 178.915 176.094 0.023 0.000 1.055 84 V CA 1.864 64.185 62.300 0.035 0.000 1.049 84 V CB -1.446 30.404 31.823 0.045 0.000 0.662 84 V HN 0.629 nan 8.190 nan 0.000 0.455 85 G N -0.170 108.640 108.800 0.016 0.000 2.440 85 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 85 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 85 G C 1.681 176.581 174.900 -0.000 0.000 1.154 85 G CA 1.285 46.386 45.100 0.002 0.000 0.767 85 G HN 0.383 nan 8.290 nan 0.000 0.552 86 V N 0.399 120.311 119.914 -0.004 0.000 2.343 86 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 86 V C 3.041 179.142 176.094 0.012 0.000 1.051 86 V CA 1.487 63.785 62.300 -0.004 0.000 1.036 86 V CB -0.378 31.442 31.823 -0.004 0.000 0.654 86 V HN 0.249 nan 8.190 nan 0.000 0.451 87 V N -0.031 119.893 119.914 0.016 0.000 2.332 87 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 87 V C 2.420 178.532 176.094 0.030 0.000 1.055 87 V CA 2.235 64.547 62.300 0.020 0.000 1.038 87 V CB -0.666 31.166 31.823 0.015 0.000 0.651 87 V HN 0.642 nan 8.190 nan 0.000 0.450 88 E N -0.405 119.813 120.200 0.029 0.000 2.077 88 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 88 E C 2.297 178.935 176.600 0.062 0.000 0.989 88 E CA 1.759 58.181 56.400 0.036 0.000 0.800 88 E CB -0.309 29.408 29.700 0.028 0.000 0.746 88 E HN 0.552 nan 8.360 nan 0.000 0.452 89 T N 1.566 116.161 114.554 0.069 0.000 2.777 89 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 89 T C 1.953 176.777 174.700 0.208 0.000 1.040 89 T CA 0.736 62.916 62.100 0.133 0.000 1.141 89 T CB -0.171 68.739 68.868 0.070 0.000 0.868 89 T HN 0.074 nan 8.240 nan 0.000 0.444 90 L N 0.764 122.052 121.223 0.109 0.000 2.042 90 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 90 L C 2.676 179.636 176.870 0.150 0.000 1.076 90 L CA 1.458 56.365 54.840 0.112 0.000 0.749 90 L CB -0.479 41.609 42.059 0.048 0.000 0.893 90 L HN 0.229 nan 8.230 nan 0.000 0.432 91 K N 0.498 120.958 120.400 0.100 0.000 2.097 91 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 91 K C 1.874 178.515 176.600 0.068 0.000 1.049 91 K CA 1.474 57.802 56.287 0.069 0.000 0.933 91 K CB 0.034 32.558 32.500 0.040 0.000 0.717 91 K HN 0.339 nan 8.250 nan 0.000 0.442 92 E N -0.711 119.544 120.200 0.090 0.000 2.204 92 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 92 E C 0.686 177.209 176.600 -0.129 0.000 0.990 92 E CA 0.860 57.251 56.400 -0.015 0.000 0.821 92 E CB 0.032 29.726 29.700 -0.011 0.000 0.750 92 E HN 0.285 nan 8.360 nan 0.000 0.477 93 F N 0.160 120.107 119.950 -0.006 0.000 2.668 93 F HA 0.173 4.699 4.527 -0.002 0.000 0.297 93 F C 0.494 176.292 175.800 -0.003 0.000 1.124 93 F CA -0.110 57.888 58.000 -0.005 0.000 1.353 93 F CB 0.335 39.332 39.000 -0.005 0.000 0.992 93 F HN -0.245 nan 8.300 nan 0.000 0.524 94 S N 0.413 116.173 115.700 0.100 0.000 3.586 94 S HA -0.212 4.257 4.470 -0.001 0.000 0.309 94 S C 0.026 174.668 174.600 0.070 0.000 1.195 94 S CA 0.362 58.599 58.200 0.063 0.000 0.895 94 S CB -2.238 60.990 63.200 0.045 0.000 0.983 94 S HN 0.362 nan 8.310 nan 0.000 0.563 95 I N 1.272 121.893 120.570 0.085 0.000 2.433 95 I HA 0.385 4.554 4.170 -0.001 0.000 0.292 95 I C -0.177 175.965 176.117 0.041 0.000 1.001 95 I CA -0.672 60.664 61.300 0.059 0.000 1.119 95 I CB 1.742 39.779 38.000 0.062 0.000 1.289 95 I HN -0.017 nan 8.210 nan 0.000 0.438 96 D N 5.320 125.734 120.400 0.022 0.000 2.467 96 D HA 0.394 5.033 4.640 -0.001 0.000 0.220 96 D C 0.060 176.358 176.300 -0.004 0.000 1.103 96 D CA -0.082 53.923 54.000 0.008 0.000 0.886 96 D CB 0.941 41.741 40.800 -0.000 0.000 1.025 96 D HN 0.637 nan 8.370 nan 0.000 0.514 97 G N 3.169 111.969 108.800 0.000 0.000 2.389 97 G HA2 0.592 4.552 3.960 -0.001 0.000 0.317 97 G HA3 0.592 4.552 3.960 -0.001 0.000 0.317 97 G C -0.399 174.487 174.900 -0.023 0.000 1.137 97 G CA -0.818 44.276 45.100 -0.009 0.000 0.870 97 G HN 0.461 nan 8.290 nan 0.000 0.496 98 R N 0.756 121.230 120.500 -0.043 0.000 2.686 98 R HA 0.385 4.725 4.340 -0.001 0.000 0.286 98 R C -0.622 175.666 176.300 -0.020 0.000 0.969 98 R CA -0.844 55.225 56.100 -0.052 0.000 0.898 98 R CB 2.541 32.770 30.300 -0.119 0.000 1.183 98 R HN 0.408 nan 8.270 nan 0.000 0.456 99 I N 2.427 123.002 120.570 0.009 0.000 2.416 99 I HA 0.125 4.294 4.170 -0.001 0.000 0.288 99 I C 0.388 176.574 176.117 0.115 0.000 1.051 99 I CA -0.028 61.303 61.300 0.052 0.000 1.375 99 I CB 0.728 38.756 38.000 0.046 0.000 1.407 99 I HN 0.316 nan 8.210 nan 0.000 0.516 100 K N 7.480 127.973 120.400 0.155 0.000 2.281 100 K HA 0.126 4.445 4.320 -0.001 0.000 0.272 100 K C -0.708 176.028 176.600 0.226 0.000 1.048 100 K CA -0.655 55.797 56.287 0.275 0.000 0.898 100 K CB 0.706 33.396 32.500 0.316 0.000 1.128 100 K HN 0.539 nan 8.250 nan 0.000 0.460 101 W N 7.973 129.325 121.300 0.086 0.000 2.314 101 W HA -0.017 4.643 4.660 -0.001 0.000 0.339 101 W C -1.736 174.770 176.519 -0.022 0.000 1.293 101 W CA -0.890 56.486 57.345 0.052 0.000 1.288 101 W CB 0.894 30.393 29.460 0.064 0.000 1.186 101 W HN 0.549 nan 8.180 nan 0.000 0.566 102 P HA 0.021 nan 4.420 nan 0.000 0.277 102 P C -0.015 176.982 177.300 -0.505 0.000 1.260 102 P CA 0.716 63.099 63.100 -1.194 0.000 0.878 102 P CB 0.597 30.893 31.700 -2.339 0.000 1.319 103 N N -0.815 117.679 118.700 -0.344 0.000 2.184 103 N HA 0.090 4.829 4.740 -0.001 0.000 0.234 103 N C -0.735 174.717 175.510 -0.097 0.000 1.282 103 N CA -0.149 52.776 53.050 -0.208 0.000 0.877 103 N CB 0.141 38.465 38.487 -0.271 0.000 1.184 103 N HN -0.135 nan 8.380 nan 0.000 0.510 104 D N 0.634 121.015 120.400 -0.032 0.000 2.198 104 D HA 0.409 5.048 4.640 -0.001 0.000 0.247 104 D C -0.483 175.852 176.300 0.059 0.000 1.010 104 D CA -0.429 53.593 54.000 0.035 0.000 0.880 104 D CB 3.093 43.942 40.800 0.081 0.000 1.209 104 D HN -0.192 nan 8.370 nan 0.000 0.451 105 V N 2.491 122.447 119.914 0.070 0.000 2.407 105 V HA 0.391 4.511 4.120 -0.001 0.000 0.291 105 V C -0.050 176.082 176.094 0.063 0.000 1.018 105 V CA -0.676 61.657 62.300 0.055 0.000 0.842 105 V CB 1.298 33.147 31.823 0.044 0.000 0.996 105 V HN 0.297 nan 8.190 nan 0.000 0.426 106 L N 4.835 126.076 121.223 0.031 0.000 2.330 106 L HA 0.785 5.124 4.340 -0.001 0.000 0.271 106 L C -0.779 176.074 176.870 -0.028 0.000 1.013 106 L CA -1.077 53.772 54.840 0.014 0.000 0.816 106 L CB 2.239 44.288 42.059 -0.017 0.000 1.287 106 L HN 0.294 nan 8.230 nan 0.000 0.435 107 V N 1.830 121.739 119.914 -0.008 0.000 2.380 107 V HA 0.300 4.419 4.120 -0.001 0.000 0.286 107 V C -0.268 175.825 176.094 -0.002 0.000 1.015 107 V CA -0.648 61.645 62.300 -0.013 0.000 0.834 107 V CB 1.107 32.938 31.823 0.012 0.000 1.009 107 V HN 0.892 nan 8.190 nan 0.000 0.428 108 N N 4.437 123.119 118.700 -0.031 0.000 2.740 108 N HA -0.252 4.487 4.740 -0.001 0.000 0.248 108 N C 0.165 175.754 175.510 0.131 0.000 1.062 108 N CA 1.072 54.142 53.050 0.034 0.000 0.704 108 N CB -1.171 37.348 38.487 0.053 0.000 0.968 108 N HN 0.944 nan 8.380 nan 0.000 0.547 109 Y N -2.947 117.347 120.300 -0.010 0.000 4.881 109 Y HA -0.318 4.231 4.550 -0.001 0.000 0.241 109 Y C 0.564 176.488 175.900 0.040 0.000 0.985 109 Y CA 1.438 59.536 58.100 -0.004 0.000 1.976 109 Y CB -1.273 37.162 38.460 -0.042 0.000 1.528 109 Y HN 0.251 nan 8.280 nan 0.000 0.581 110 K N 1.177 121.658 120.400 0.136 0.000 2.185 110 K HA 0.323 4.642 4.320 -0.001 0.000 0.269 110 K C 0.120 176.778 176.600 0.096 0.000 0.987 110 K CA -1.008 55.346 56.287 0.111 0.000 0.865 110 K CB 1.536 34.083 32.500 0.079 0.000 1.090 110 K HN 0.011 nan 8.250 nan 0.000 0.450 111 K N 3.745 124.211 120.400 0.111 0.000 2.412 111 K HA 0.043 4.362 4.320 -0.001 0.000 0.284 111 K C 0.435 177.106 176.600 0.119 0.000 1.046 111 K CA 0.172 56.534 56.287 0.126 0.000 0.999 111 K CB 0.338 32.928 32.500 0.150 0.000 0.941 111 K HN 0.623 nan 8.250 nan 0.000 0.474 112 I N 2.729 123.375 120.570 0.126 0.000 4.187 112 I HA 0.228 4.397 4.170 -0.001 0.000 0.326 112 I C -0.361 175.875 176.117 0.198 0.000 1.302 112 I CA 0.046 61.420 61.300 0.123 0.000 1.196 112 I CB 0.625 38.667 38.000 0.070 0.000 1.095 112 I HN 0.704 nan 8.210 nan 0.000 0.411 113 A N -0.449 122.511 122.820 0.234 0.000 2.612 113 A HA 0.741 5.060 4.320 -0.001 0.000 0.293 113 A C -0.798 176.906 177.584 0.200 0.000 1.075 113 A CA -0.136 52.061 52.037 0.267 0.000 0.680 113 A CB 1.025 20.099 19.000 0.123 0.000 1.279 113 A HN 0.153 nan 8.150 nan 0.000 0.411 114 G N -0.438 108.359 108.800 -0.004 0.000 2.638 114 G HA2 0.632 4.591 3.960 -0.001 0.000 0.302 114 G HA3 0.632 4.591 3.960 -0.001 0.000 0.302 114 G C -1.499 173.191 174.900 -0.351 0.000 1.365 114 G CA -0.493 44.462 45.100 -0.240 0.000 0.987 114 G HN 1.145 nan 8.290 nan 0.000 0.495 115 V N 1.632 121.393 119.914 -0.255 0.000 2.555 115 V HA 0.685 4.804 4.120 -0.001 0.000 0.302 115 V C -0.767 175.179 176.094 -0.247 0.000 1.038 115 V CA -0.837 61.323 62.300 -0.234 0.000 0.887 115 V CB 1.665 33.396 31.823 -0.153 0.000 0.991 115 V HN 0.681 nan 8.190 nan 0.000 0.434 116 L N 5.720 126.800 121.223 -0.238 0.000 2.446 116 L HA 0.682 5.022 4.340 -0.001 0.000 0.268 116 L C -0.839 175.943 176.870 -0.146 0.000 0.975 116 L CA -0.050 54.674 54.840 -0.194 0.000 0.848 116 L CB 1.856 43.783 42.059 -0.220 0.000 1.225 116 L HN 0.437 nan 8.230 nan 0.000 0.410 117 V N 4.533 124.379 119.914 -0.114 0.000 2.435 117 V HA 0.545 4.664 4.120 -0.001 0.000 0.290 117 V C -0.310 175.752 176.094 -0.054 0.000 1.030 117 V CA -0.527 61.719 62.300 -0.088 0.000 0.881 117 V CB 1.679 33.449 31.823 -0.089 0.000 0.983 117 V HN 0.737 nan 8.190 nan 0.000 0.445 118 E N 2.876 123.050 120.200 -0.044 0.000 2.218 118 E HA 0.537 4.886 4.350 -0.001 0.000 0.263 118 E C -0.119 176.468 176.600 -0.022 0.000 0.879 118 E CA -0.491 55.896 56.400 -0.022 0.000 0.762 118 E CB 2.192 31.891 29.700 -0.002 0.000 1.166 118 E HN 0.835 nan 8.360 nan 0.000 0.415 119 G N 2.160 110.950 108.800 -0.016 0.000 2.377 119 G HA2 0.214 4.173 3.960 -0.001 0.000 0.316 119 G HA3 0.214 4.173 3.960 -0.001 0.000 0.316 119 G C 0.239 175.135 174.900 -0.006 0.000 1.115 119 G CA -0.344 44.749 45.100 -0.011 0.000 0.952 119 G HN 0.226 nan 8.290 nan 0.000 0.441 120 K N 1.912 122.309 120.400 -0.005 0.000 2.498 120 K HA 0.482 4.801 4.320 -0.001 0.000 0.207 120 K C 1.168 177.769 176.600 0.002 0.000 1.033 120 K CA 0.330 56.615 56.287 -0.004 0.000 1.138 120 K CB -0.108 32.388 32.500 -0.007 0.000 0.860 120 K HN 0.898 nan 8.250 nan 0.000 0.490 121 G N 0.332 109.136 108.800 0.006 0.000 2.214 121 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.200 121 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.200 121 G C 0.334 175.245 174.900 0.019 0.000 1.126 121 G CA 0.054 45.161 45.100 0.012 0.000 1.284 121 G HN 0.288 nan 8.290 nan 0.000 0.493 122 D N 1.812 122.227 120.400 0.026 0.000 2.108 122 D HA -0.107 4.532 4.640 -0.001 0.000 0.190 122 D C 1.220 177.539 176.300 0.030 0.000 0.995 122 D CA 1.952 55.973 54.000 0.035 0.000 0.834 122 D CB -0.530 40.301 40.800 0.052 0.000 0.967 122 D HN 0.858 nan 8.370 nan 0.000 0.446 123 K N 0.238 120.648 120.400 0.018 0.000 2.109 123 K HA 0.562 4.881 4.320 -0.001 0.000 0.243 123 K C -0.158 176.439 176.600 -0.004 0.000 1.006 123 K CA -0.770 55.519 56.287 0.004 0.000 0.917 123 K CB 1.736 34.223 32.500 -0.021 0.000 1.081 123 K HN 0.107 nan 8.250 nan 0.000 0.468 124 I N 1.568 122.129 120.570 -0.015 0.000 2.465 124 I HA 0.198 4.368 4.170 -0.001 0.000 0.291 124 I C -0.983 175.101 176.117 -0.055 0.000 1.014 124 I CA -1.382 59.901 61.300 -0.028 0.000 1.093 124 I CB 2.243 40.231 38.000 -0.021 0.000 1.267 124 I HN 0.330 nan 8.210 nan 0.000 0.431 125 V N 6.766 126.648 119.914 -0.054 0.000 2.347 125 V HA 0.278 4.397 4.120 -0.001 0.000 0.280 125 V C -0.311 175.733 176.094 -0.085 0.000 1.021 125 V CA -0.623 61.639 62.300 -0.064 0.000 0.847 125 V CB 1.649 33.447 31.823 -0.043 0.000 0.990 125 V HN 0.397 nan 8.190 nan 0.000 0.444 126 L N 5.915 127.073 121.223 -0.107 0.000 2.264 126 L HA 0.802 5.141 4.340 -0.001 0.000 0.287 126 L C 0.509 177.309 176.870 -0.116 0.000 1.039 126 L CA 0.234 54.999 54.840 -0.124 0.000 0.829 126 L CB 0.664 42.631 42.059 -0.153 0.000 1.211 126 L HN 0.636 nan 8.230 nan 0.000 0.427 127 G N 6.111 114.831 108.800 -0.133 0.000 2.356 127 G HA2 0.655 4.614 3.960 -0.001 0.000 0.322 127 G HA3 0.655 4.614 3.960 -0.001 0.000 0.322 127 G C -0.901 173.892 174.900 -0.178 0.000 1.125 127 G CA -0.460 44.550 45.100 -0.151 0.000 0.885 127 G HN 0.601 nan 8.290 nan 0.000 0.467 128 I N 1.203 121.688 120.570 -0.141 0.000 2.569 128 I HA 0.499 4.668 4.170 -0.001 0.000 0.290 128 I C 0.207 176.284 176.117 -0.067 0.000 1.088 128 I CA -0.881 60.338 61.300 -0.135 0.000 1.047 128 I CB 2.730 40.682 38.000 -0.080 0.000 1.237 128 I HN 0.598 nan 8.210 nan 0.000 0.421 129 G N 6.108 114.838 108.800 -0.116 0.000 2.574 129 G HA2 0.648 4.607 3.960 -0.001 0.000 0.306 129 G HA3 0.648 4.607 3.960 -0.001 0.000 0.306 129 G C -1.707 173.433 174.900 0.400 0.000 1.334 129 G CA -0.356 44.905 45.100 0.269 0.000 0.954 129 G HN 0.377 nan 8.290 nan 0.000 0.500 130 L N 2.204 123.599 121.223 0.288 0.000 2.381 130 L HA 0.540 4.880 4.340 -0.001 0.000 0.274 130 L C -0.916 175.957 176.870 0.005 0.000 0.988 130 L CA -1.064 53.858 54.840 0.137 0.000 0.824 130 L CB 1.749 43.797 42.059 -0.020 0.000 1.263 130 L HN 0.349 nan 8.230 nan 0.000 0.410 131 N N 3.976 122.749 118.700 0.123 0.000 2.442 131 N HA 0.255 4.994 4.740 -0.001 0.000 0.265 131 N C 0.304 175.775 175.510 -0.066 0.000 1.138 131 N CA -0.073 53.007 53.050 0.050 0.000 0.956 131 N CB 2.016 40.572 38.487 0.115 0.000 1.067 131 N HN 0.566 nan 8.380 nan 0.000 0.474 132 V N 2.395 122.224 119.914 -0.141 0.000 3.204 132 V HA 0.102 4.221 4.120 -0.001 0.000 0.218 132 V C 1.212 177.252 176.094 -0.090 0.000 1.159 132 V CA 0.410 62.621 62.300 -0.148 0.000 1.282 132 V CB -0.003 31.692 31.823 -0.214 0.000 1.225 132 V HN 0.564 nan 8.190 nan 0.000 0.509 133 N N 1.020 119.671 118.700 -0.082 0.000 2.184 133 N HA 0.093 4.832 4.740 -0.001 0.000 0.206 133 N C 0.234 175.740 175.510 -0.007 0.000 1.151 133 N CA -0.065 52.962 53.050 -0.039 0.000 0.878 133 N CB 0.046 38.510 38.487 -0.038 0.000 1.014 133 N HN 0.656 nan 8.380 nan 0.000 0.512 134 N N 1.716 120.423 118.700 0.012 0.000 2.424 134 N HA -0.002 4.737 4.740 -0.001 0.000 0.257 134 N C 0.118 175.658 175.510 0.051 0.000 1.250 134 N CA -0.141 52.949 53.050 0.067 0.000 0.946 134 N CB 1.174 39.769 38.487 0.180 0.000 1.175 134 N HN 0.089 nan 8.380 nan 0.000 0.477 135 K N -0.892 119.534 120.400 0.044 0.000 2.237 135 K HA 0.380 4.700 4.320 -0.001 0.000 0.270 135 K C 0.094 176.697 176.600 0.005 0.000 1.015 135 K CA -0.853 55.444 56.287 0.016 0.000 0.949 135 K CB 0.853 33.355 32.500 0.004 0.000 0.976 135 K HN 0.492 nan 8.250 nan 0.000 0.472 136 V N -1.515 118.389 119.914 -0.016 0.000 3.074 136 V HA 0.551 4.670 4.120 -0.001 0.000 0.314 136 V C -2.637 173.416 176.094 -0.068 0.000 1.117 136 V CA -2.486 59.784 62.300 -0.050 0.000 1.014 136 V CB 0.867 32.671 31.823 -0.032 0.000 1.057 136 V HN 0.773 nan 8.190 nan 0.000 0.438 137 P HA 0.233 nan 4.420 nan 0.000 0.270 137 P C -0.515 176.753 177.300 -0.053 0.000 1.223 137 P CA -0.245 62.799 63.100 -0.093 0.000 0.785 137 P CB 0.163 31.783 31.700 -0.134 0.000 0.923 138 N N 1.139 119.817 118.700 -0.038 0.000 2.412 138 N HA 0.129 4.868 4.740 -0.001 0.000 0.258 138 N C 1.486 176.991 175.510 -0.007 0.000 1.236 138 N CA 1.564 54.603 53.050 -0.018 0.000 0.882 138 N CB 0.163 38.641 38.487 -0.015 0.000 1.066 138 N HN 0.791 nan 8.380 nan 0.000 0.465 139 G N -0.351 108.452 108.800 0.005 0.000 2.225 139 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.254 139 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.254 139 G C 0.272 175.191 174.900 0.033 0.000 0.988 139 G CA 0.397 45.511 45.100 0.023 0.000 0.625 139 G HN 0.922 nan 8.290 nan 0.000 0.527 140 A N -1.060 121.769 122.820 0.014 0.000 2.239 140 A HA 0.951 5.271 4.320 -0.001 0.000 0.303 140 A C 0.421 178.019 177.584 0.022 0.000 1.114 140 A CA 0.950 52.998 52.037 0.019 0.000 0.871 140 A CB 1.386 20.374 19.000 -0.019 0.000 1.201 140 A HN 1.375 nan 8.150 nan 0.000 0.506 141 T N -1.679 112.893 114.554 0.031 0.000 2.754 141 T HA 0.676 5.025 4.350 -0.001 0.000 0.296 141 T C -0.717 174.002 174.700 0.032 0.000 1.205 141 T CA 0.222 62.339 62.100 0.029 0.000 1.009 141 T CB 1.195 70.084 68.868 0.034 0.000 1.368 141 T HN 1.862 nan 8.240 nan 0.000 0.509 142 S N 0.485 116.198 115.700 0.021 0.000 2.638 142 S HA 0.471 4.940 4.470 -0.001 0.000 0.274 142 S C 1.166 175.763 174.600 -0.006 0.000 1.157 142 S CA -0.896 57.310 58.200 0.010 0.000 0.826 142 S CB 1.151 64.354 63.200 0.005 0.000 1.139 142 S HN 0.730 nan 8.310 nan 0.000 0.474 143 M N 1.116 120.695 119.600 -0.035 0.000 2.117 143 M HA -0.067 4.412 4.480 -0.001 0.000 0.262 143 M C 2.288 178.574 176.300 -0.023 0.000 1.065 143 M CA 1.760 57.031 55.300 -0.048 0.000 1.114 143 M CB -0.542 31.981 32.600 -0.128 0.000 1.361 143 M HN 0.871 nan 8.290 nan 0.000 0.408 144 K N 1.129 121.513 120.400 -0.025 0.000 2.057 144 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 144 K C 1.759 178.361 176.600 0.003 0.000 1.049 144 K CA 1.206 57.488 56.287 -0.009 0.000 0.931 144 K CB -0.091 32.402 32.500 -0.012 0.000 0.714 144 K HN 0.306 nan 8.250 nan 0.000 0.440 145 L N 0.843 122.069 121.223 0.004 0.000 2.141 145 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 145 L C 2.387 179.265 176.870 0.014 0.000 1.094 145 L CA 0.872 55.718 54.840 0.010 0.000 0.763 145 L CB -0.262 41.803 42.059 0.011 0.000 0.908 145 L HN 0.204 nan 8.230 nan 0.000 0.437 146 E N 0.111 120.320 120.200 0.015 0.000 2.107 146 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 146 E C 2.242 178.858 176.600 0.026 0.000 0.982 146 E CA 1.049 57.461 56.400 0.021 0.000 0.809 146 E CB 0.020 29.733 29.700 0.022 0.000 0.756 146 E HN 0.490 nan 8.360 nan 0.000 0.459 147 L N -0.715 120.525 121.223 0.028 0.000 2.477 147 L HA 0.188 4.528 4.340 -0.001 0.000 0.220 147 L C 1.291 178.178 176.870 0.028 0.000 1.106 147 L CA 0.438 55.300 54.840 0.037 0.000 0.851 147 L CB -0.046 42.046 42.059 0.056 0.000 0.994 147 L HN 0.196 nan 8.230 nan 0.000 0.462 148 G N 1.152 109.965 108.800 0.021 0.000 2.176 148 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.252 148 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.252 148 G C 0.169 175.080 174.900 0.017 0.000 1.024 148 G CA 0.455 45.565 45.100 0.017 0.000 0.755 148 G HN 0.516 nan 8.290 nan 0.000 0.507 149 S N -1.977 113.735 115.700 0.020 0.000 2.596 149 S HA 0.649 5.118 4.470 -0.001 0.000 0.270 149 S C -0.820 173.790 174.600 0.017 0.000 1.155 149 S CA -0.513 57.699 58.200 0.020 0.000 0.827 149 S CB 2.185 65.402 63.200 0.029 0.000 1.130 149 S HN 0.656 nan 8.310 nan 0.000 0.467 150 E N 0.865 121.074 120.200 0.015 0.000 2.257 150 E HA 0.456 4.806 4.350 -0.001 0.000 0.278 150 E C -1.021 175.589 176.600 0.017 0.000 1.049 150 E CA -0.313 56.091 56.400 0.008 0.000 0.876 150 E CB 0.633 30.337 29.700 0.006 0.000 1.035 150 E HN 0.530 nan 8.360 nan 0.000 0.419 151 V N 7.761 127.675 119.914 0.001 0.000 2.407 151 V HA 0.302 4.421 4.120 -0.001 0.000 0.278 151 V C -2.066 174.025 176.094 -0.004 0.000 1.037 151 V CA -2.083 60.225 62.300 0.013 0.000 0.900 151 V CB 1.369 33.155 31.823 -0.063 0.000 0.983 151 V HN 0.773 nan 8.190 nan 0.000 0.459 152 P HA 0.019 nan 4.420 nan 0.000 0.260 152 P C 0.638 177.937 177.300 -0.001 0.000 1.207 152 P CA -0.039 63.079 63.100 0.030 0.000 0.780 152 P CB 0.560 32.301 31.700 0.070 0.000 0.789 153 L N 5.514 126.713 121.223 -0.041 0.000 2.042 153 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 153 L C 1.774 178.634 176.870 -0.017 0.000 1.076 153 L CA 1.884 56.683 54.840 -0.069 0.000 0.749 153 L CB -1.235 40.768 42.059 -0.093 0.000 0.893 153 L HN 0.277 nan 8.230 nan 0.000 0.432 154 L N -0.791 120.428 121.223 -0.006 0.000 2.131 154 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 154 L C 2.693 179.646 176.870 0.137 0.000 1.092 154 L CA 2.028 56.890 54.840 0.036 0.000 0.759 154 L CB -0.876 41.169 42.059 -0.024 0.000 0.903 154 L HN 0.575 nan 8.230 nan 0.000 0.435 155 S N -2.011 113.764 115.700 0.124 0.000 2.402 155 S HA -0.129 4.341 4.470 -0.001 0.000 0.229 155 S C 1.879 176.626 174.600 0.246 0.000 1.021 155 S CA 1.233 59.553 58.200 0.201 0.000 0.974 155 S CB -1.096 62.261 63.200 0.262 0.000 0.800 155 S HN 0.252 nan 8.310 nan 0.000 0.484 156 V N 1.092 121.066 119.914 0.101 0.000 2.358 156 V HA -0.042 4.077 4.120 -0.001 0.000 0.246 156 V C 2.097 178.214 176.094 0.039 0.000 1.047 156 V CA 1.820 64.083 62.300 -0.061 0.000 1.035 156 V CB -1.102 30.547 31.823 -0.289 0.000 0.658 156 V HN 0.542 nan 8.190 nan 0.000 0.452 157 F N 1.516 121.434 119.950 -0.053 0.000 2.069 157 F HA -0.196 4.330 4.527 -0.002 0.000 0.298 157 F C 2.624 178.424 175.800 -0.001 0.000 1.113 157 F CA 1.856 59.834 58.000 -0.038 0.000 1.214 157 F CB -0.281 38.696 39.000 -0.039 0.000 0.978 157 F HN -0.060 nan 8.300 nan 0.000 0.474 158 R N -0.331 120.258 120.500 0.149 0.000 2.091 158 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 158 R C 2.633 178.913 176.300 -0.033 0.000 1.136 158 R CA 1.575 57.702 56.100 0.044 0.000 0.959 158 R CB -0.953 29.427 30.300 0.132 0.000 0.856 158 R HN 0.374 nan 8.270 nan 0.000 0.437 159 S N 0.887 116.614 115.700 0.045 0.000 2.356 159 S HA -0.134 4.335 4.470 -0.001 0.000 0.223 159 S C 1.924 176.514 174.600 -0.015 0.000 1.032 159 S CA 1.105 59.342 58.200 0.062 0.000 1.005 159 S CB -0.178 63.155 63.200 0.223 0.000 0.867 159 S HN 0.234 nan 8.310 nan 0.000 0.449 160 L N 1.657 122.838 121.223 -0.070 0.000 2.046 160 L HA 0.038 4.378 4.340 -0.001 0.000 0.208 160 L C 2.086 178.850 176.870 -0.175 0.000 1.077 160 L CA 1.629 56.401 54.840 -0.114 0.000 0.747 160 L CB -0.664 41.313 42.059 -0.138 0.000 0.896 160 L HN 0.333 nan 8.230 nan 0.000 0.432 161 I N -0.704 119.679 120.570 -0.313 0.000 2.286 161 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 161 I C 2.333 178.358 176.117 -0.154 0.000 1.115 161 I CA 1.504 62.615 61.300 -0.314 0.000 1.392 161 I CB -1.796 35.887 38.000 -0.529 0.000 1.065 161 I HN 0.292 nan 8.210 nan 0.000 0.418 162 T N 1.430 115.917 114.554 -0.111 0.000 2.708 162 T HA -0.124 4.226 4.350 -0.001 0.000 0.266 162 T C 1.759 176.445 174.700 -0.024 0.000 1.037 162 T CA 1.333 63.405 62.100 -0.046 0.000 1.146 162 T CB -0.181 68.673 68.868 -0.024 0.000 0.865 162 T HN 0.282 nan 8.240 nan 0.000 0.435 163 N N 1.226 119.911 118.700 -0.026 0.000 2.142 163 N HA 0.043 4.782 4.740 -0.001 0.000 0.186 163 N C 1.922 177.433 175.510 0.002 0.000 1.023 163 N CA 0.832 53.880 53.050 -0.004 0.000 0.852 163 N CB -0.482 38.005 38.487 -0.000 0.000 0.998 163 N HN 0.340 nan 8.380 nan 0.000 0.424 164 L N 0.615 121.823 121.223 -0.025 0.000 2.083 164 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 164 L C 2.048 178.941 176.870 0.038 0.000 1.083 164 L CA 1.141 55.972 54.840 -0.015 0.000 0.752 164 L CB -0.411 41.603 42.059 -0.074 0.000 0.899 164 L HN 0.080 nan 8.230 nan 0.000 0.433 165 D N 0.031 120.446 120.400 0.026 0.000 2.117 165 D HA -0.229 4.410 4.640 -0.001 0.000 0.197 165 D C 2.337 178.705 176.300 0.112 0.000 0.987 165 D CA 1.176 55.225 54.000 0.082 0.000 0.829 165 D CB 0.094 40.919 40.800 0.042 0.000 0.961 165 D HN 0.045 nan 8.370 nan 0.000 0.460 166 R N -0.304 120.238 120.500 0.069 0.000 2.066 166 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 166 R C 2.444 178.796 176.300 0.086 0.000 1.131 166 R CA 0.993 57.131 56.100 0.064 0.000 0.955 166 R CB -0.317 30.007 30.300 0.040 0.000 0.851 166 R HN 0.249 nan 8.270 nan 0.000 0.432 167 L N -0.355 120.926 121.223 0.097 0.000 2.046 167 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 167 L C 2.447 179.433 176.870 0.193 0.000 1.077 167 L CA 1.361 56.274 54.840 0.121 0.000 0.747 167 L CB -0.623 41.492 42.059 0.094 0.000 0.896 167 L HN 0.271 nan 8.230 nan 0.000 0.432 168 Y N 0.297 120.634 120.300 0.060 0.000 2.163 168 Y HA -0.229 4.320 4.550 -0.002 0.000 0.288 168 Y C 2.276 178.269 175.900 0.156 0.000 1.136 168 Y CA 1.325 59.483 58.100 0.098 0.000 1.147 168 Y CB -0.210 38.271 38.460 0.035 0.000 0.987 168 Y HN -0.048 nan 8.280 nan 0.000 0.509 169 L N 0.664 121.908 121.223 0.034 0.000 2.083 169 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 169 L C 2.222 179.057 176.870 -0.057 0.000 1.083 169 L CA 2.128 56.925 54.840 -0.072 0.000 0.752 169 L CB -1.210 40.854 42.059 0.009 0.000 0.899 169 L HN 0.319 nan 8.230 nan 0.000 0.433 170 N N -0.829 117.882 118.700 0.019 0.000 2.216 170 N HA -0.244 4.495 4.740 -0.001 0.000 0.183 170 N C 1.874 177.398 175.510 0.022 0.000 1.017 170 N CA 0.919 53.981 53.050 0.019 0.000 0.861 170 N CB -0.257 38.260 38.487 0.050 0.000 0.986 170 N HN 0.295 nan 8.380 nan 0.000 0.428 171 F N 0.947 120.852 119.950 -0.075 0.000 2.161 171 F HA -0.051 4.475 4.527 -0.001 0.000 0.300 171 F C 1.673 177.399 175.800 -0.123 0.000 1.089 171 F CA 1.159 59.120 58.000 -0.065 0.000 1.282 171 F CB -0.146 38.848 39.000 -0.009 0.000 1.010 171 F HN 0.049 nan 8.300 nan 0.000 0.485 172 L N 0.030 121.106 121.223 -0.244 0.000 2.191 172 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 172 L C 2.082 178.785 176.870 -0.278 0.000 1.103 172 L CA 1.497 56.141 54.840 -0.328 0.000 0.769 172 L CB -0.524 41.356 42.059 -0.298 0.000 0.908 172 L HN 0.204 nan 8.230 nan 0.000 0.438 173 K N -0.779 119.495 120.400 -0.211 0.000 2.262 173 K HA 0.121 4.441 4.320 -0.001 0.000 0.200 173 K C 0.314 176.819 176.600 -0.159 0.000 1.058 173 K CA 0.333 56.528 56.287 -0.154 0.000 0.974 173 K CB 0.378 32.820 32.500 -0.097 0.000 0.910 173 K HN 0.157 nan 8.250 nan 0.000 0.484 174 N N 2.008 120.615 118.700 -0.155 0.000 2.844 174 N HA 0.123 4.863 4.740 -0.001 0.000 0.268 174 N C -2.346 173.074 175.510 -0.151 0.000 1.574 174 N CA -1.088 51.888 53.050 -0.124 0.000 0.838 174 N CB 1.275 39.727 38.487 -0.059 0.000 1.177 174 N HN 0.011 nan 8.380 nan 0.000 0.495 175 P HA -0.113 nan 4.420 nan 0.000 0.220 175 P C 1.074 178.346 177.300 -0.047 0.000 1.144 175 P CA 1.002 63.867 63.100 -0.393 0.000 0.800 175 P CB 0.387 31.744 31.700 -0.570 0.000 0.772 176 M N -0.978 118.598 119.600 -0.040 0.000 2.541 176 M HA 0.019 4.499 4.480 -0.001 0.000 0.252 176 M C 1.188 177.517 176.300 0.049 0.000 1.125 176 M CA 0.735 56.041 55.300 0.011 0.000 1.091 176 M CB -1.347 31.235 32.600 -0.030 0.000 1.420 176 M HN -0.132 nan 8.290 nan 0.000 0.486 177 D N 1.128 121.558 120.400 0.051 0.000 2.123 177 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 177 D C 1.864 178.216 176.300 0.088 0.000 0.992 177 D CA 0.978 55.013 54.000 0.058 0.000 0.833 177 D CB -0.230 40.601 40.800 0.052 0.000 0.954 177 D HN 0.260 nan 8.370 nan 0.000 0.455 178 I N 0.653 121.316 120.570 0.156 0.000 2.423 178 I HA -0.217 3.952 4.170 -0.001 0.000 0.254 178 I C 1.958 178.137 176.117 0.103 0.000 1.151 178 I CA 0.956 62.356 61.300 0.166 0.000 1.421 178 I CB -0.146 38.019 38.000 0.275 0.000 1.079 178 I HN 0.006 nan 8.210 nan 0.000 0.431 179 L N -0.190 121.094 121.223 0.103 0.000 2.017 179 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 179 L C 2.259 179.115 176.870 -0.023 0.000 1.073 179 L CA 1.903 56.762 54.840 0.032 0.000 0.745 179 L CB -0.885 41.214 42.059 0.067 0.000 0.894 179 L HN 0.301 nan 8.230 nan 0.000 0.432 180 N N -0.027 118.675 118.700 0.002 0.000 2.309 180 N HA -0.114 4.626 4.740 -0.001 0.000 0.182 180 N C 1.859 177.360 175.510 -0.016 0.000 1.018 180 N CA 0.766 53.812 53.050 -0.007 0.000 0.876 180 N CB -0.010 38.479 38.487 0.003 0.000 0.972 180 N HN 0.195 nan 8.380 nan 0.000 0.434 181 L N -0.763 120.456 121.223 -0.007 0.000 2.093 181 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 181 L C 1.982 178.829 176.870 -0.038 0.000 1.085 181 L CA 0.656 55.491 54.840 -0.008 0.000 0.755 181 L CB -0.354 41.715 42.059 0.017 0.000 0.904 181 L HN 0.078 nan 8.230 nan 0.000 0.435 182 V N -0.180 119.680 119.914 -0.091 0.000 2.307 182 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 182 V C 2.605 178.628 176.094 -0.119 0.000 1.045 182 V CA 1.590 63.786 62.300 -0.174 0.000 1.024 182 V CB -0.578 30.957 31.823 -0.480 0.000 0.651 182 V HN 0.412 nan 8.190 nan 0.000 0.449 183 R N 0.181 120.623 120.500 -0.096 0.000 2.091 183 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 183 R C 1.897 178.180 176.300 -0.028 0.000 1.136 183 R CA 1.775 57.846 56.100 -0.049 0.000 0.959 183 R CB -0.524 29.758 30.300 -0.031 0.000 0.856 183 R HN 0.526 nan 8.270 nan 0.000 0.437 184 D N -0.045 120.340 120.400 -0.025 0.000 2.371 184 D HA -0.044 4.595 4.640 -0.001 0.000 0.221 184 D C 0.656 176.947 176.300 -0.015 0.000 0.986 184 D CA 0.784 54.775 54.000 -0.015 0.000 0.899 184 D CB 0.006 40.800 40.800 -0.010 0.000 0.902 184 D HN 0.224 nan 8.370 nan 0.000 0.530 185 N N -0.167 118.521 118.700 -0.021 0.000 2.194 185 N HA 0.093 4.833 4.740 -0.001 0.000 0.231 185 N C -0.083 175.418 175.510 -0.014 0.000 1.247 185 N CA -0.093 52.947 53.050 -0.018 0.000 0.884 185 N CB 1.533 40.012 38.487 -0.014 0.000 1.146 185 N HN 0.213 nan 8.380 nan 0.000 0.516 186 M N 0.851 120.446 119.600 -0.008 0.000 2.537 186 M HA 0.452 4.932 4.480 -0.001 0.000 0.324 186 M C -0.870 175.447 176.300 0.028 0.000 1.187 186 M CA -0.577 54.737 55.300 0.023 0.000 0.993 186 M CB 1.817 34.440 32.600 0.037 0.000 1.666 186 M HN -0.171 nan 8.290 nan 0.000 0.461 187 I N 5.350 125.955 120.570 0.058 0.000 2.363 187 I HA 0.151 4.321 4.170 -0.001 0.000 0.292 187 I C -0.686 175.498 176.117 0.112 0.000 1.075 187 I CA -0.298 61.026 61.300 0.039 0.000 1.333 187 I CB 0.044 38.043 38.000 -0.001 0.000 1.415 187 I HN 0.475 nan 8.210 nan 0.000 0.502 188 L N 4.175 125.438 121.223 0.068 0.000 2.277 188 L HA 0.570 4.910 4.340 -0.001 0.000 0.254 188 L C 1.062 177.970 176.870 0.063 0.000 1.044 188 L CA -0.428 54.457 54.840 0.076 0.000 0.842 188 L CB 1.069 43.154 42.059 0.045 0.000 1.422 188 L HN 0.772 nan 8.230 nan 0.000 0.422 189 G N 0.710 109.546 108.800 0.061 0.000 2.153 189 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.252 189 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.252 189 G C -0.081 174.857 174.900 0.064 0.000 0.994 189 G CA 0.437 45.567 45.100 0.051 0.000 0.698 189 G HN 0.792 nan 8.290 nan 0.000 0.521 190 V N -3.500 116.474 119.914 0.098 0.000 2.960 190 V HA 0.855 4.974 4.120 -0.001 0.000 0.315 190 V C 0.537 176.722 176.094 0.151 0.000 1.087 190 V CA -1.454 60.915 62.300 0.115 0.000 0.982 190 V CB 1.781 33.675 31.823 0.118 0.000 1.039 190 V HN 0.448 nan 8.190 nan 0.000 0.437 191 R N 1.169 121.750 120.500 0.135 0.000 2.438 191 R HA 0.693 5.032 4.340 -0.001 0.000 0.287 191 R C -0.626 175.776 176.300 0.170 0.000 1.077 191 R CA 0.015 56.190 56.100 0.124 0.000 1.034 191 R CB 1.327 31.676 30.300 0.083 0.000 0.993 191 R HN 1.080 nan 8.270 nan 0.000 0.459 192 V N 0.094 120.066 119.914 0.097 0.000 3.130 192 V HA 0.627 4.746 4.120 -0.001 0.000 0.310 192 V C -1.284 174.772 176.094 -0.064 0.000 1.158 192 V CA -1.102 61.212 62.300 0.023 0.000 1.029 192 V CB 1.994 33.796 31.823 -0.035 0.000 1.057 192 V HN 0.801 nan 8.190 nan 0.000 0.436 193 K N 2.173 122.496 120.400 -0.129 0.000 2.397 193 K HA 0.656 4.975 4.320 -0.001 0.000 0.253 193 K C -1.532 174.899 176.600 -0.281 0.000 0.932 193 K CA -0.824 55.346 56.287 -0.194 0.000 0.795 193 K CB 1.859 34.292 32.500 -0.112 0.000 1.159 193 K HN 0.726 nan 8.250 nan 0.000 0.424 194 I N 6.421 126.697 120.570 -0.490 0.000 2.297 194 I HA 0.207 4.377 4.170 -0.001 0.000 0.291 194 I C 0.235 176.179 176.117 -0.287 0.000 1.033 194 I CA -0.479 60.544 61.300 -0.463 0.000 1.253 194 I CB 0.535 38.023 38.000 -0.854 0.000 1.396 194 I HN 0.615 nan 8.210 nan 0.000 0.476 195 L N 5.227 126.358 121.223 -0.153 0.000 2.468 195 L HA 0.784 5.123 4.340 -0.001 0.000 0.254 195 L C 1.008 177.850 176.870 -0.046 0.000 1.171 195 L CA -0.174 54.615 54.840 -0.085 0.000 0.809 195 L CB 0.765 42.789 42.059 -0.058 0.000 1.155 195 L HN 0.819 nan 8.230 nan 0.000 0.473 196 G N 0.654 109.442 108.800 -0.020 0.000 2.526 196 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.250 196 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.250 196 G C -1.111 173.800 174.900 0.018 0.000 1.289 196 G CA -0.287 44.814 45.100 0.002 0.000 0.947 196 G HN 0.873 nan 8.290 nan 0.000 0.517 197 D N 0.517 120.935 120.400 0.029 0.000 2.425 197 D HA 0.432 5.071 4.640 -0.001 0.000 0.247 197 D C 1.213 177.553 176.300 0.066 0.000 1.147 197 D CA 1.138 55.162 54.000 0.040 0.000 0.879 197 D CB 0.791 41.611 40.800 0.034 0.000 1.179 197 D HN 2.353 nan 8.370 nan 0.000 0.456 198 G N 2.429 111.275 108.800 0.077 0.000 2.143 198 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.248 198 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.248 198 G C 0.369 175.392 174.900 0.205 0.000 0.991 198 G CA 0.350 45.523 45.100 0.121 0.000 0.689 198 G HN 1.111 nan 8.290 nan 0.000 0.522 199 S N -0.359 115.413 115.700 0.121 0.000 2.554 199 S HA 0.568 5.038 4.470 -0.001 0.000 0.290 199 S C 0.063 174.768 174.600 0.175 0.000 1.309 199 S CA 0.711 58.947 58.200 0.061 0.000 1.047 199 S CB 0.826 64.024 63.200 -0.003 0.000 0.828 199 S HN 1.873 nan 8.310 nan 0.000 0.509 200 F N -1.878 118.074 119.950 0.004 0.000 2.773 200 F HA 0.795 5.321 4.527 -0.001 0.000 0.314 200 F C -1.115 174.686 175.800 0.002 0.000 1.160 200 F CA -1.179 56.822 58.000 0.002 0.000 0.920 200 F CB 0.976 39.976 39.000 0.000 0.000 1.323 200 F HN 0.602 nan 8.300 nan 0.000 0.457 201 E N 0.259 120.582 120.200 0.204 0.000 2.359 201 E HA 0.797 5.146 4.350 -0.001 0.000 0.266 201 E C -0.617 176.107 176.600 0.206 0.000 0.920 201 E CA -1.330 55.124 56.400 0.090 0.000 0.788 201 E CB 2.667 32.395 29.700 0.046 0.000 1.279 201 E HN 1.152 nan 8.360 nan 0.000 0.438 202 G N 0.415 109.293 108.800 0.131 0.000 2.321 202 G HA2 0.259 4.218 3.960 -0.001 0.000 0.296 202 G HA3 0.259 4.218 3.960 -0.001 0.000 0.296 202 G C -1.634 173.322 174.900 0.093 0.000 1.287 202 G CA -0.892 44.285 45.100 0.127 0.000 0.846 202 G HN 0.273 nan 8.290 nan 0.000 0.508 203 I N 1.548 122.165 120.570 0.079 0.000 2.342 203 I HA 0.500 4.669 4.170 -0.001 0.000 0.291 203 I C 1.058 177.212 176.117 0.060 0.000 1.010 203 I CA -0.606 60.736 61.300 0.070 0.000 1.308 203 I CB 0.980 39.013 38.000 0.054 0.000 1.400 203 I HN 0.721 nan 8.210 nan 0.000 0.488 204 A N 6.869 129.730 122.820 0.068 0.000 2.457 204 A HA 0.215 4.534 4.320 -0.001 0.000 0.298 204 A C 1.129 178.732 177.584 0.030 0.000 1.288 204 A CA -0.284 51.776 52.037 0.037 0.000 0.956 204 A CB -0.100 18.945 19.000 0.075 0.000 1.135 204 A HN 0.724 nan 8.150 nan 0.000 0.535 205 E N 1.150 121.354 120.200 0.008 0.000 2.086 205 E HA 0.035 4.384 4.350 -0.001 0.000 0.190 205 E C 0.125 176.726 176.600 0.002 0.000 0.975 205 E CA 1.092 57.497 56.400 0.009 0.000 0.813 205 E CB 0.196 29.900 29.700 0.007 0.000 0.768 205 E HN 0.871 nan 8.360 nan 0.000 0.457 206 D N -1.482 118.907 120.400 -0.019 0.000 2.893 206 D HA 0.193 4.832 4.640 -0.001 0.000 0.346 206 D C -1.545 174.732 176.300 -0.038 0.000 1.402 206 D CA -0.585 53.406 54.000 -0.015 0.000 0.815 206 D CB 0.507 41.308 40.800 0.002 0.000 1.403 206 D HN -0.040 nan 8.370 nan 0.000 0.484 207 I N -0.629 119.941 120.570 -0.001 0.000 2.530 207 I HA 0.671 4.841 4.170 -0.001 0.000 0.297 207 I C -0.413 175.758 176.117 0.090 0.000 1.011 207 I CA -0.902 60.426 61.300 0.047 0.000 1.107 207 I CB 1.751 39.822 38.000 0.117 0.000 1.285 207 I HN 0.319 nan 8.210 nan 0.000 0.436 208 D N 3.267 123.753 120.400 0.143 0.000 2.478 208 D HA 0.053 4.692 4.640 -0.001 0.000 0.274 208 D C 0.728 177.127 176.300 0.166 0.000 1.234 208 D CA -0.326 53.765 54.000 0.152 0.000 1.069 208 D CB 0.289 41.201 40.800 0.187 0.000 1.113 208 D HN 0.714 nan 8.370 nan 0.000 0.571 209 D N -1.038 119.429 120.400 0.112 0.000 2.384 209 D HA -0.166 4.474 4.640 -0.001 0.000 0.222 209 D C 0.871 177.056 176.300 -0.192 0.000 0.976 209 D CA 0.610 54.575 54.000 -0.059 0.000 0.915 209 D CB -0.419 40.273 40.800 -0.180 0.000 0.896 209 D HN 0.333 nan 8.370 nan 0.000 0.523 210 F N -0.290 119.744 119.950 0.140 0.000 2.682 210 F HA 0.368 4.895 4.527 -0.001 0.000 0.308 210 F C 1.952 177.890 175.800 0.231 0.000 1.093 210 F CA 0.115 58.198 58.000 0.138 0.000 1.244 210 F CB 0.944 39.997 39.000 0.088 0.000 1.052 210 F HN 0.132 nan 8.300 nan 0.000 0.573 211 G N 1.124 110.223 108.800 0.498 0.000 2.143 211 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.249 211 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.249 211 G C 0.376 175.796 174.900 0.866 0.000 0.981 211 G CA -0.497 45.076 45.100 0.789 0.000 0.665 211 G HN 0.300 nan 8.290 nan 0.000 0.528 212 R N -0.599 120.224 120.500 0.539 0.000 2.441 212 R HA 0.500 4.839 4.340 -0.001 0.000 0.284 212 R C 0.190 176.519 176.300 0.048 0.000 1.070 212 R CA -0.772 55.561 56.100 0.388 0.000 1.047 212 R CB 0.954 31.400 30.300 0.244 0.000 1.016 212 R HN 0.178 nan 8.270 nan 0.000 0.477 213 L N 4.457 125.407 121.223 -0.454 0.000 2.319 213 L HA 0.198 4.537 4.340 -0.001 0.000 0.280 213 L C -0.561 176.124 176.870 -0.310 0.000 1.099 213 L CA 0.141 54.536 54.840 -0.741 0.000 0.828 213 L CB 0.637 41.764 42.059 -1.554 0.000 1.150 213 L HN 0.432 nan 8.230 nan 0.000 0.442 214 I N 7.207 127.673 120.570 -0.174 0.000 2.312 214 I HA 0.273 4.442 4.170 -0.001 0.000 0.291 214 I C 0.108 176.196 176.117 -0.048 0.000 1.031 214 I CA -0.103 61.154 61.300 -0.071 0.000 1.293 214 I CB 0.520 38.504 38.000 -0.028 0.000 1.403 214 I HN 0.504 nan 8.210 nan 0.000 0.484 215 I N 6.389 126.957 120.570 -0.003 0.000 2.433 215 I HA 0.406 4.575 4.170 -0.001 0.000 0.292 215 I C 0.411 176.554 176.117 0.043 0.000 1.001 215 I CA -0.794 60.539 61.300 0.055 0.000 1.119 215 I CB 1.956 40.074 38.000 0.196 0.000 1.289 215 I HN 0.476 nan 8.210 nan 0.000 0.438 216 R N 6.295 126.822 120.500 0.044 0.000 2.215 216 R HA 0.489 4.829 4.340 -0.001 0.000 0.336 216 R C -1.213 175.115 176.300 0.046 0.000 0.996 216 R CA -0.750 55.366 56.100 0.027 0.000 0.847 216 R CB 0.737 31.049 30.300 0.021 0.000 1.127 216 R HN 0.460 nan 8.270 nan 0.000 0.465 217 L N 3.179 124.420 121.223 0.031 0.000 2.453 217 L HA 0.069 4.408 4.340 -0.001 0.000 0.261 217 L C 1.338 178.228 176.870 0.033 0.000 1.179 217 L CA 0.369 55.239 54.840 0.051 0.000 0.813 217 L CB 0.795 42.864 42.059 0.016 0.000 1.110 217 L HN 0.641 nan 8.230 nan 0.000 0.466 218 D N -0.369 120.055 120.400 0.041 0.000 2.221 218 D HA -0.155 4.484 4.640 -0.001 0.000 0.204 218 D C 1.890 178.200 176.300 0.016 0.000 0.982 218 D CA 1.578 55.596 54.000 0.029 0.000 0.857 218 D CB 0.033 40.852 40.800 0.031 0.000 0.934 218 D HN 0.693 nan 8.370 nan 0.000 0.475 219 S N -0.918 114.788 115.700 0.010 0.000 2.515 219 S HA 0.150 4.620 4.470 -0.001 0.000 0.231 219 S C 1.827 176.424 174.600 -0.005 0.000 0.987 219 S CA 0.999 59.200 58.200 0.001 0.000 0.936 219 S CB 0.321 63.517 63.200 -0.007 0.000 0.766 219 S HN 0.353 nan 8.310 nan 0.000 0.528 220 G N 0.958 109.755 108.800 -0.005 0.000 2.232 220 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.226 220 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.226 220 G C -0.115 174.773 174.900 -0.021 0.000 0.996 220 G CA 0.079 45.174 45.100 -0.008 0.000 0.626 220 G HN 0.779 nan 8.290 nan 0.000 0.509 221 E N 0.731 120.911 120.200 -0.035 0.000 2.413 221 E HA 0.392 4.741 4.350 -0.001 0.000 0.263 221 E C -0.166 176.392 176.600 -0.070 0.000 1.015 221 E CA -0.128 56.236 56.400 -0.060 0.000 0.916 221 E CB 0.723 30.369 29.700 -0.090 0.000 0.947 221 E HN 0.208 nan 8.360 nan 0.000 0.440 222 V N 5.181 125.052 119.914 -0.073 0.000 2.417 222 V HA 0.339 4.458 4.120 -0.001 0.000 0.291 222 V C -0.137 175.893 176.094 -0.107 0.000 1.024 222 V CA -0.596 61.664 62.300 -0.068 0.000 0.861 222 V CB 1.529 33.330 31.823 -0.037 0.000 0.985 222 V HN 0.663 nan 8.190 nan 0.000 0.436 223 K N 3.606 123.928 120.400 -0.129 0.000 2.328 223 K HA 0.661 4.980 4.320 -0.001 0.000 0.246 223 K C -1.001 175.567 176.600 -0.052 0.000 0.955 223 K CA -0.959 55.229 56.287 -0.164 0.000 0.817 223 K CB 2.545 34.783 32.500 -0.436 0.000 1.208 223 K HN 0.528 nan 8.250 nan 0.000 0.432 224 K N 1.727 122.111 120.400 -0.026 0.000 2.394 224 K HA 0.326 4.646 4.320 -0.001 0.000 0.260 224 K C -0.906 175.724 176.600 0.050 0.000 0.967 224 K CA -0.748 55.543 56.287 0.006 0.000 0.855 224 K CB 1.852 34.360 32.500 0.013 0.000 1.101 224 K HN 0.176 nan 8.250 nan 0.000 0.433 225 V N 5.242 125.170 119.914 0.023 0.000 2.432 225 V HA 0.322 4.441 4.120 -0.001 0.000 0.275 225 V C 0.390 176.628 176.094 0.240 0.000 1.043 225 V CA -0.661 61.695 62.300 0.093 0.000 0.925 225 V CB 0.621 32.424 31.823 -0.032 0.000 0.985 225 V HN 0.640 nan 8.190 nan 0.000 0.466 226 I N 3.435 124.211 120.570 0.343 0.000 2.783 226 I HA 0.382 4.552 4.170 -0.001 0.000 0.312 226 I C 0.104 176.585 176.117 0.608 0.000 0.988 226 I CA -0.762 60.813 61.300 0.459 0.000 1.182 226 I CB 0.859 39.006 38.000 0.246 0.000 1.368 226 I HN 0.420 nan 8.210 nan 0.000 0.511 227 Y N 1.662 122.114 120.300 0.253 0.000 2.321 227 Y HA 0.399 4.949 4.550 -0.001 0.000 0.353 227 Y C 1.120 177.043 175.900 0.039 0.000 1.276 227 Y CA 0.394 58.520 58.100 0.043 0.000 1.545 227 Y CB -0.113 38.312 38.460 -0.058 0.000 1.377 227 Y HN 0.789 nan 8.280 nan 0.000 0.650 228 G N -0.014 108.866 108.800 0.134 0.000 2.217 228 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.173 228 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.173 228 G C -0.905 174.010 174.900 0.025 0.000 1.324 228 G CA -0.254 44.894 45.100 0.080 0.000 1.225 228 G HN 0.442 nan 8.290 nan 0.000 0.494 229 D N 1.335 121.756 120.400 0.034 0.000 2.676 229 D HA 0.303 4.942 4.640 -0.001 0.000 0.239 229 D C 0.776 177.089 176.300 0.023 0.000 1.213 229 D CA 0.215 54.225 54.000 0.016 0.000 0.835 229 D CB 0.626 41.437 40.800 0.017 0.000 1.009 229 D HN 0.302 nan 8.370 nan 0.000 0.479 230 V N 0.875 120.809 119.914 0.033 0.000 2.508 230 V HA 0.100 4.219 4.120 -0.001 0.000 0.281 230 V C 0.716 176.823 176.094 0.020 0.000 1.041 230 V CA -0.183 62.153 62.300 0.060 0.000 1.016 230 V CB 1.452 33.376 31.823 0.168 0.000 0.984 230 V HN 0.067 nan 8.190 nan 0.000 0.478 231 S N 5.625 121.330 115.700 0.008 0.000 2.449 231 S HA 0.714 5.183 4.470 -0.001 0.000 0.310 231 S C -0.918 173.658 174.600 -0.040 0.000 1.096 231 S CA -0.605 57.583 58.200 -0.020 0.000 1.095 231 S CB 0.820 64.004 63.200 -0.026 0.000 1.007 231 S HN 0.670 nan 8.310 nan 0.000 0.474 232 L N 5.531 126.718 121.223 -0.061 0.000 2.381 232 L HA 0.699 5.038 4.340 -0.001 0.000 0.274 232 L C -0.593 176.147 176.870 -0.216 0.000 0.988 232 L CA -0.683 54.081 54.840 -0.128 0.000 0.824 232 L CB 1.403 43.413 42.059 -0.081 0.000 1.263 232 L HN 0.775 nan 8.230 nan 0.000 0.410 233 R N 3.920 124.291 120.500 -0.215 0.000 2.494 233 R HA 0.501 4.840 4.340 -0.001 0.000 0.305 233 R C -1.593 174.605 176.300 -0.169 0.000 0.959 233 R CA -0.510 55.486 56.100 -0.175 0.000 0.864 233 R CB 1.158 31.415 30.300 -0.073 0.000 1.159 233 R HN 0.422 nan 8.270 nan 0.000 0.446 234 F N 4.339 124.310 119.950 0.034 0.000 2.412 234 F HA 0.302 4.828 4.527 -0.001 0.000 0.348 234 F C 0.394 176.187 175.800 -0.012 0.000 1.102 234 F CA -0.187 57.829 58.000 0.028 0.000 1.196 234 F CB 0.734 39.763 39.000 0.049 0.000 1.144 234 F HN 0.279 nan 8.300 nan 0.000 0.541 235 L N 0.000 121.337 121.223 0.191 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.891 54.840 0.085 0.000 0.813 235 L CB 0.000 42.094 42.059 0.058 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502