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 2gvh_1_C DATA FIRST_RESID 7 DATA SEQUENCE IEKPAQHGAT TRLIDIVFPG DTNHHGTLFG GTGLALXDRV AFIAATRFGR DATA SEQUENCE TPFVTASCER IDFRQPARIG HIVEFTARPV KAGRRSLTVE VEXVAETIIG DATA SEQUENCE RQQHTCTRGI FHXVAIPEGE DAASYVLPEL LTEETPDXXX AVTXVEIVFP DATA SEQUENCE DQANSAGRXF GGEAIAYXTK AAFVAASRYC GKLVVLASSE RIDFARAIEI DATA SEQUENCE GEIVEAQAHV ERVGRSSXSI QTKLWSENLL TGERHITATG HFTXVAVDXX DATA SEQUENCE XRPATI 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.095 176.117 -0.037 0.000 1.063 7 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 7 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 8 E N 1.840 122.017 120.200 -0.039 0.000 2.255 8 E HA 0.556 4.907 4.350 0.001 0.000 0.256 8 E C -0.645 175.922 176.600 -0.056 0.000 0.887 8 E CA -0.532 55.840 56.400 -0.047 0.000 0.782 8 E CB 1.319 30.998 29.700 -0.036 0.000 1.214 8 E HN 0.484 nan 8.360 nan 0.000 0.417 9 K N 4.687 125.040 120.400 -0.079 0.000 2.550 9 K HA 0.029 4.349 4.320 0.001 0.000 0.280 9 K C -1.919 174.638 176.600 -0.072 0.000 0.987 9 K CA -0.643 55.590 56.287 -0.091 0.000 1.048 9 K CB -0.030 32.388 32.500 -0.136 0.000 0.879 9 K HN 0.405 nan 8.250 nan 0.000 0.491 10 P HA 0.096 nan 4.420 nan 0.000 0.277 10 P C -0.869 176.402 177.300 -0.049 0.000 1.240 10 P CA -0.516 62.558 63.100 -0.043 0.000 0.798 10 P CB 0.901 32.583 31.700 -0.031 0.000 0.979 11 A N 2.353 125.161 122.820 -0.020 0.000 2.448 11 A HA 0.154 4.475 4.320 0.001 0.000 0.239 11 A C 0.138 177.732 177.584 0.017 0.000 1.080 11 A CA 0.226 52.260 52.037 -0.004 0.000 0.779 11 A CB -0.277 18.724 19.000 0.001 0.000 1.026 11 A HN 0.614 nan 8.150 nan 0.000 0.499 12 Q N 0.026 119.855 119.800 0.049 0.000 2.347 12 Q HA 0.293 4.633 4.340 0.001 0.000 0.271 12 Q C -1.103 175.032 176.000 0.225 0.000 1.064 12 Q CA -0.611 55.264 55.803 0.120 0.000 0.800 12 Q CB 1.860 30.557 28.738 -0.069 0.000 1.304 12 Q HN 0.894 nan 8.270 nan 0.000 0.438 13 H N 0.374 119.512 119.070 0.113 0.000 2.652 13 H HA 0.119 4.675 4.556 0.001 0.000 0.349 13 H C 0.328 175.741 175.328 0.140 0.000 1.099 13 H CA -0.078 56.030 56.048 0.100 0.000 1.417 13 H CB 1.011 30.800 29.762 0.045 0.000 1.457 13 H HN 0.769 nan 8.280 nan 0.000 0.568 14 G N 1.646 110.542 108.800 0.160 0.000 2.439 14 G HA2 0.359 4.319 3.960 0.001 0.000 0.298 14 G HA3 0.359 4.319 3.960 0.001 0.000 0.298 14 G C 0.184 175.124 174.900 0.067 0.000 1.044 14 G CA -0.371 44.771 45.100 0.070 0.000 1.168 14 G HN 0.728 nan 8.290 nan 0.000 0.433 15 A N 3.145 126.013 122.820 0.079 0.000 2.322 15 A HA 0.718 5.038 4.320 0.001 0.000 0.269 15 A C 0.734 178.323 177.584 0.008 0.000 1.094 15 A CA -0.284 51.778 52.037 0.041 0.000 0.807 15 A CB 0.639 19.660 19.000 0.035 0.000 1.047 15 A HN 0.552 nan 8.150 nan 0.000 0.487 16 T N 2.182 116.738 114.554 0.003 0.000 2.744 16 T HA 0.471 4.822 4.350 0.001 0.000 0.291 16 T C -0.026 174.675 174.700 0.002 0.000 0.957 16 T CA 0.008 62.107 62.100 -0.002 0.000 1.002 16 T CB 0.700 69.570 68.868 0.003 0.000 0.919 16 T HN 0.599 nan 8.240 nan 0.000 0.468 17 T N 5.048 119.602 114.554 -0.000 0.000 2.795 17 T HA 0.485 4.836 4.350 0.001 0.000 0.282 17 T C 0.210 174.932 174.700 0.037 0.000 0.980 17 T CA -0.846 61.260 62.100 0.010 0.000 1.012 17 T CB 0.728 69.591 68.868 -0.008 0.000 0.936 17 T HN 0.424 nan 8.240 nan 0.000 0.457 18 R N 2.162 122.699 120.500 0.061 0.000 2.599 18 R HA 0.723 5.063 4.340 0.001 0.000 0.295 18 R C -1.201 175.176 176.300 0.129 0.000 0.963 18 R CA -0.845 55.313 56.100 0.096 0.000 0.883 18 R CB 1.906 32.259 30.300 0.088 0.000 1.171 18 R HN 0.480 nan 8.270 nan 0.000 0.450 19 L N 3.984 125.312 121.223 0.174 0.000 2.385 19 L HA 0.618 4.959 4.340 0.001 0.000 0.273 19 L C -1.410 175.630 176.870 0.283 0.000 0.990 19 L CA -0.696 54.256 54.840 0.187 0.000 0.821 19 L CB 1.498 43.616 42.059 0.098 0.000 1.279 19 L HN 0.636 nan 8.230 nan 0.000 0.412 20 I N 3.976 124.693 120.570 0.245 0.000 2.498 20 I HA 0.413 4.583 4.170 0.001 0.000 0.290 20 I C -1.313 174.930 176.117 0.211 0.000 1.032 20 I CA -0.454 60.989 61.300 0.238 0.000 1.073 20 I CB 2.028 40.119 38.000 0.151 0.000 1.251 20 I HN 0.524 nan 8.210 nan 0.000 0.426 21 D N 6.262 126.806 120.400 0.240 0.000 2.619 21 D HA 0.569 5.209 4.640 0.001 0.000 0.241 21 D C -0.958 175.414 176.300 0.119 0.000 1.087 21 D CA -0.318 53.797 54.000 0.190 0.000 0.851 21 D CB 2.049 42.985 40.800 0.227 0.000 1.474 21 D HN 0.243 nan 8.370 nan 0.000 0.478 22 I N 2.309 122.918 120.570 0.065 0.000 2.359 22 I HA 0.321 4.491 4.170 0.001 0.000 0.294 22 I C -0.311 175.819 176.117 0.022 0.000 0.987 22 I CA -0.922 60.325 61.300 -0.088 0.000 1.225 22 I CB 1.845 39.586 38.000 -0.433 0.000 1.366 22 I HN 0.058 nan 8.210 nan 0.000 0.466 23 V N 6.872 126.772 119.914 -0.023 0.000 2.334 23 V HA 0.343 4.463 4.120 0.001 0.000 0.281 23 V C -0.118 176.026 176.094 0.084 0.000 1.016 23 V CA -0.556 61.821 62.300 0.128 0.000 0.832 23 V CB 0.708 32.577 31.823 0.077 0.000 0.999 23 V HN 0.373 nan 8.190 nan 0.000 0.439 24 F N 5.576 125.639 119.950 0.188 0.000 2.410 24 F HA 0.397 4.924 4.527 0.001 0.000 0.334 24 F C -1.702 174.180 175.800 0.136 0.000 1.134 24 F CA -2.035 56.042 58.000 0.127 0.000 1.227 24 F CB 0.486 39.529 39.000 0.073 0.000 1.194 24 F HN 0.311 nan 8.300 nan 0.000 0.571 25 P HA 0.113 nan 4.420 nan 0.000 0.264 25 P C 0.547 177.952 177.300 0.175 0.000 1.193 25 P CA 1.099 64.311 63.100 0.186 0.000 0.763 25 P CB 0.406 32.194 31.700 0.146 0.000 0.810 26 G N 2.623 111.500 108.800 0.129 0.000 2.205 26 G HA2 -0.254 3.707 3.960 0.001 0.000 0.261 26 G HA3 -0.254 3.707 3.960 0.001 0.000 0.261 26 G C 0.315 175.286 174.900 0.119 0.000 0.980 26 G CA 0.084 45.242 45.100 0.096 0.000 0.632 26 G HN 0.626 nan 8.290 nan 0.000 0.533 27 D N 1.725 122.238 120.400 0.189 0.000 2.455 27 D HA 0.372 5.013 4.640 0.001 0.000 0.234 27 D C 2.050 178.483 176.300 0.221 0.000 1.224 27 D CA 0.709 54.832 54.000 0.205 0.000 0.999 27 D CB 0.064 41.033 40.800 0.282 0.000 1.072 27 D HN 0.379 nan 8.370 nan 0.000 0.514 28 T N 0.566 115.208 114.554 0.147 0.000 2.915 28 T HA -0.148 4.203 4.350 0.001 0.000 0.269 28 T C 1.688 176.496 174.700 0.180 0.000 1.071 28 T CA 0.894 63.076 62.100 0.137 0.000 1.132 28 T CB -0.106 68.803 68.868 0.068 0.000 0.878 28 T HN 0.268 nan 8.240 nan 0.000 0.479 29 N N 0.574 119.371 118.700 0.163 0.000 2.109 29 N HA -0.110 4.631 4.740 0.001 0.000 0.188 29 N C 1.960 177.601 175.510 0.218 0.000 1.034 29 N CA 1.133 54.274 53.050 0.151 0.000 0.846 29 N CB -0.275 38.272 38.487 0.100 0.000 1.010 29 N HN 0.596 nan 8.380 nan 0.000 0.425 30 H N -0.816 118.324 119.070 0.118 0.000 2.321 30 H HA -0.197 4.360 4.556 0.001 0.000 0.300 30 H C 2.081 177.490 175.328 0.137 0.000 1.087 30 H CA 1.530 57.640 56.048 0.104 0.000 1.319 30 H CB -0.117 29.715 29.762 0.116 0.000 1.379 30 H HN 0.384 nan 8.280 nan 0.000 0.501 31 H N -0.000 119.168 119.070 0.163 0.000 2.321 31 H HA -0.128 4.428 4.556 0.001 0.000 0.295 31 H C 2.227 177.690 175.328 0.225 0.000 1.102 31 H CA 1.849 58.029 56.048 0.220 0.000 1.266 31 H CB -0.475 29.448 29.762 0.269 0.000 1.363 31 H HN 0.551 nan 8.280 nan 0.000 0.492 32 G N -1.032 107.966 108.800 0.331 0.000 2.448 32 G HA2 -0.205 3.756 3.960 0.001 0.000 0.218 32 G HA3 -0.205 3.756 3.960 0.001 0.000 0.218 32 G C 1.838 176.804 174.900 0.111 0.000 1.135 32 G CA 1.320 46.558 45.100 0.230 0.000 0.784 32 G HN 0.607 nan 8.290 nan 0.000 0.543 33 T N -1.352 113.249 114.554 0.079 0.000 3.010 33 T HA 0.157 4.508 4.350 0.001 0.000 0.252 33 T C 2.317 176.986 174.700 -0.052 0.000 1.047 33 T CA 0.593 62.707 62.100 0.024 0.000 1.140 33 T CB -0.139 68.766 68.868 0.062 0.000 0.885 33 T HN 0.090 nan 8.240 nan 0.000 0.464 34 L N -0.082 121.053 121.223 -0.146 0.000 2.027 34 L HA 0.264 4.605 4.340 0.001 0.000 0.206 34 L C 0.491 177.127 176.870 -0.389 0.000 1.074 34 L CA 1.186 55.822 54.840 -0.339 0.000 0.745 34 L CB -0.267 41.379 42.059 -0.688 0.000 0.898 34 L HN 0.178 nan 8.230 nan 0.000 0.433 35 F N 0.621 120.489 119.950 -0.136 0.000 2.659 35 F HA 0.463 4.991 4.527 0.001 0.000 0.360 35 F C 0.906 176.585 175.800 -0.203 0.000 1.218 35 F CA 0.320 58.258 58.000 -0.104 0.000 1.317 35 F CB -0.487 38.401 39.000 -0.187 0.000 1.697 35 F HN 0.138 nan 8.300 nan 0.000 0.637 36 G N -0.341 108.311 108.800 -0.247 0.000 2.441 36 G HA2 0.293 4.254 3.960 0.001 0.000 0.225 36 G HA3 0.293 4.254 3.960 0.001 0.000 0.225 36 G C 0.842 175.566 174.900 -0.293 0.000 1.200 36 G CA -0.131 44.776 45.100 -0.322 0.000 0.947 36 G HN 0.324 nan 8.290 nan 0.000 0.484 37 G N -0.470 108.235 108.800 -0.158 0.000 2.402 37 G HA2 0.068 4.029 3.960 0.001 0.000 0.216 37 G HA3 0.068 4.029 3.960 0.001 0.000 0.216 37 G C 1.729 176.607 174.900 -0.036 0.000 1.162 37 G CA 2.540 47.587 45.100 -0.088 0.000 0.777 37 G HN 0.812 nan 8.290 nan 0.000 0.539 38 T N 1.145 115.678 114.554 -0.036 0.000 2.720 38 T HA -0.091 4.259 4.350 0.001 0.000 0.268 38 T C 2.485 177.183 174.700 -0.003 0.000 1.037 38 T CA 1.510 63.598 62.100 -0.020 0.000 1.144 38 T CB -0.610 68.255 68.868 -0.004 0.000 0.864 38 T HN 0.363 nan 8.240 nan 0.000 0.444 39 G N 1.179 109.997 108.800 0.030 0.000 2.442 39 G HA2 -0.159 3.802 3.960 0.001 0.000 0.219 39 G HA3 -0.159 3.802 3.960 0.001 0.000 0.219 39 G C 1.500 176.592 174.900 0.319 0.000 1.141 39 G CA 0.528 45.758 45.100 0.215 0.000 0.763 39 G HN 0.427 nan 8.290 nan 0.000 0.554 40 L N 0.593 121.973 121.223 0.261 0.000 1.970 40 L HA -0.112 4.228 4.340 0.001 0.000 0.212 40 L C 3.457 180.429 176.870 0.169 0.000 1.071 40 L CA 1.272 56.289 54.840 0.295 0.000 0.751 40 L CB -0.511 41.680 42.059 0.220 0.000 0.889 40 L HN 0.309 nan 8.230 nan 0.000 0.432 41 A N -0.240 122.620 122.820 0.067 0.000 1.948 41 A HA -0.131 4.190 4.320 0.001 0.000 0.220 41 A C 1.474 179.002 177.584 -0.094 0.000 1.177 41 A CA 1.117 53.152 52.037 -0.002 0.000 0.636 41 A CB -0.761 18.225 19.000 -0.024 0.000 0.815 41 A HN 0.271 nan 8.150 nan 0.000 0.449 45 R N 0.837 121.228 120.500 -0.182 0.000 2.096 45 R HA -0.110 4.231 4.340 0.001 0.000 0.240 45 R C 2.111 178.392 176.300 -0.033 0.000 1.139 45 R CA 1.912 57.964 56.100 -0.080 0.000 0.952 45 R CB -0.455 29.799 30.300 -0.077 0.000 0.854 45 R HN 0.243 nan 8.270 nan 0.000 0.436 46 V N 0.539 120.384 119.914 -0.116 0.000 2.515 46 V HA -0.127 3.994 4.120 0.001 0.000 0.250 46 V C 2.164 178.196 176.094 -0.103 0.000 1.058 46 V CA 1.879 64.138 62.300 -0.069 0.000 1.064 46 V CB -0.216 31.593 31.823 -0.023 0.000 0.675 46 V HN 0.499 nan 8.190 nan 0.000 0.461 47 A N -0.242 122.449 122.820 -0.216 0.000 1.908 47 A HA -0.248 4.072 4.320 0.001 0.000 0.218 47 A C 2.124 179.609 177.584 -0.164 0.000 1.181 47 A CA 2.234 54.121 52.037 -0.249 0.000 0.627 47 A CB -0.931 17.761 19.000 -0.513 0.000 0.818 47 A HN 0.741 nan 8.150 nan 0.000 0.445 48 F N 0.636 120.451 119.950 -0.225 0.000 2.102 48 F HA -0.140 4.388 4.527 0.001 0.000 0.298 48 F C 1.904 177.634 175.800 -0.117 0.000 1.105 48 F CA 1.724 59.638 58.000 -0.144 0.000 1.239 48 F CB -0.259 38.692 39.000 -0.082 0.000 0.991 48 F HN 0.181 nan 8.300 nan 0.000 0.474 49 I N 0.725 121.248 120.570 -0.078 0.000 2.163 49 I HA -0.352 3.818 4.170 0.001 0.000 0.243 49 I C 2.787 178.774 176.117 -0.216 0.000 1.085 49 I CA 1.392 62.593 61.300 -0.165 0.000 1.347 49 I CB -1.080 36.905 38.000 -0.024 0.000 1.044 49 I HN 0.296 nan 8.210 nan 0.000 0.408 50 A N 0.753 123.467 122.820 -0.176 0.000 1.883 50 A HA -0.215 4.106 4.320 0.001 0.000 0.217 50 A C 2.566 180.026 177.584 -0.207 0.000 1.186 50 A CA 2.079 54.026 52.037 -0.151 0.000 0.624 50 A CB -1.022 17.895 19.000 -0.139 0.000 0.822 50 A HN 0.448 nan 8.150 nan 0.000 0.444 51 A N -1.064 121.520 122.820 -0.394 0.000 1.908 51 A HA -0.134 4.187 4.320 0.001 0.000 0.218 51 A C 2.305 179.591 177.584 -0.495 0.000 1.181 51 A CA 2.475 54.088 52.037 -0.707 0.000 0.627 51 A CB -1.276 16.934 19.000 -1.317 0.000 0.818 51 A HN 0.464 nan 8.150 nan 0.000 0.445 52 T N -0.842 113.486 114.554 -0.377 0.000 2.857 52 T HA -0.053 4.297 4.350 0.001 0.000 0.266 52 T C 2.023 176.724 174.700 0.001 0.000 1.048 52 T CA 1.145 63.194 62.100 -0.086 0.000 1.139 52 T CB -0.180 68.467 68.868 -0.368 0.000 0.874 52 T HN 0.476 nan 8.240 nan 0.000 0.455 53 R N -0.129 120.341 120.500 -0.051 0.000 2.096 53 R HA -0.028 4.312 4.340 0.001 0.000 0.235 53 R C 2.130 178.468 176.300 0.063 0.000 1.127 53 R CA 1.236 57.335 56.100 -0.003 0.000 0.968 53 R CB -0.374 29.918 30.300 -0.014 0.000 0.861 53 R HN 0.367 nan 8.270 nan 0.000 0.440 54 F N -0.138 119.787 119.950 -0.042 0.000 2.098 54 F HA 0.030 4.559 4.527 0.002 0.000 0.294 54 F C 2.006 177.861 175.800 0.091 0.000 1.107 54 F CA 1.786 59.787 58.000 0.002 0.000 1.234 54 F CB -0.325 38.652 39.000 -0.039 0.000 1.002 54 F HN -0.050 nan 8.300 nan 0.000 0.472 55 G N -0.784 108.184 108.800 0.281 0.000 3.126 55 G HA2 0.050 4.010 3.960 0.001 0.000 0.224 55 G HA3 0.050 4.010 3.960 0.001 0.000 0.224 55 G C 0.094 175.132 174.900 0.230 0.000 1.142 55 G CA -0.267 45.017 45.100 0.307 0.000 0.759 55 G HN 0.140 nan 8.290 nan 0.000 0.550 56 R N 0.145 120.736 120.500 0.151 0.000 3.225 56 R HA -0.154 4.186 4.340 0.001 0.000 0.245 56 R C -0.086 176.236 176.300 0.037 0.000 0.928 56 R CA 1.356 57.498 56.100 0.069 0.000 0.632 56 R CB -2.745 27.570 30.300 0.025 0.000 1.038 56 R HN 0.467 nan 8.270 nan 0.000 0.461 57 T N -1.386 113.155 114.554 -0.022 0.000 2.786 57 T HA 0.490 4.840 4.350 0.001 0.000 0.316 57 T C -2.878 171.647 174.700 -0.291 0.000 1.503 57 T CA -1.388 60.572 62.100 -0.233 0.000 1.019 57 T CB 2.013 70.560 68.868 -0.535 0.000 1.415 57 T HN -0.106 nan 8.240 nan 0.000 0.496 58 P HA 0.431 nan 4.420 nan 0.000 0.268 58 P C -1.200 175.883 177.300 -0.362 0.000 1.205 58 P CA 0.046 63.050 63.100 -0.161 0.000 0.771 58 P CB 0.107 31.746 31.700 -0.101 0.000 0.858 59 F N 1.149 121.135 119.950 0.060 0.000 2.561 59 F HA 0.524 5.052 4.527 0.001 0.000 0.321 59 F C 0.438 176.371 175.800 0.222 0.000 1.065 59 F CA -0.585 57.474 58.000 0.098 0.000 0.934 59 F CB 1.654 40.664 39.000 0.018 0.000 1.215 59 F HN 0.108 nan 8.300 nan 0.000 0.471 60 V N -1.696 118.440 119.914 0.371 0.000 3.113 60 V HA 0.699 4.820 4.120 0.001 0.000 0.316 60 V C -0.564 175.705 176.094 0.292 0.000 1.125 60 V CA -0.814 61.656 62.300 0.283 0.000 1.026 60 V CB 1.566 33.487 31.823 0.163 0.000 1.080 60 V HN 0.669 nan 8.190 nan 0.000 0.444 61 T N 2.115 116.808 114.554 0.233 0.000 2.738 61 T HA 0.605 4.956 4.350 0.001 0.000 0.298 61 T C 0.985 175.800 174.700 0.191 0.000 0.962 61 T CA 0.459 62.703 62.100 0.240 0.000 0.972 61 T CB 1.113 70.134 68.868 0.255 0.000 0.928 61 T HN 1.142 nan 8.240 nan 0.000 0.474 62 A N 3.574 126.511 122.820 0.194 0.000 1.935 62 A HA 0.380 4.701 4.320 0.001 0.000 0.214 62 A C 1.285 178.942 177.584 0.121 0.000 1.178 62 A CA 0.608 52.729 52.037 0.140 0.000 0.640 62 A CB 0.036 19.114 19.000 0.131 0.000 0.825 62 A HN 0.865 nan 8.150 nan 0.000 0.447 63 S N -3.172 112.626 115.700 0.163 0.000 2.595 63 S HA 0.432 4.902 4.470 0.001 0.000 0.270 63 S C -1.273 173.389 174.600 0.104 0.000 1.145 63 S CA -0.243 58.029 58.200 0.119 0.000 0.825 63 S CB 0.943 64.183 63.200 0.067 0.000 1.107 63 S HN 0.926 nan 8.310 nan 0.000 0.461 64 C N 1.641 120.930 119.300 -0.018 0.000 2.397 64 C HA 0.667 5.128 4.460 0.001 0.000 0.325 64 C C 0.009 174.894 174.990 -0.175 0.000 1.201 64 C CA -0.132 58.724 59.018 -0.270 0.000 1.377 64 C CB 0.158 27.750 27.740 -0.246 0.000 2.038 64 C HN 1.008 nan 8.230 nan 0.000 0.457 65 E N 2.740 122.813 120.200 -0.211 0.000 2.371 65 E HA 0.253 4.604 4.350 0.001 0.000 0.257 65 E C 0.116 176.656 176.600 -0.099 0.000 1.134 65 E CA -0.282 56.063 56.400 -0.092 0.000 0.919 65 E CB 0.669 30.344 29.700 -0.042 0.000 1.025 65 E HN 0.779 nan 8.360 nan 0.000 0.438 66 R N 1.594 122.068 120.500 -0.043 0.000 2.619 66 R HA 0.028 4.369 4.340 0.001 0.000 0.268 66 R C -0.745 175.540 176.300 -0.026 0.000 0.990 66 R CA 0.566 56.655 56.100 -0.019 0.000 1.092 66 R CB -0.007 30.291 30.300 -0.002 0.000 0.935 66 R HN 0.336 nan 8.270 nan 0.000 0.415 67 I N 2.025 122.604 120.570 0.014 0.000 2.582 67 I HA 0.246 4.416 4.170 0.001 0.000 0.292 67 I C -0.734 175.416 176.117 0.054 0.000 1.066 67 I CA -0.963 60.340 61.300 0.004 0.000 1.053 67 I CB 2.356 40.381 38.000 0.042 0.000 1.241 67 I HN 0.645 nan 8.210 nan 0.000 0.421 68 D N 5.110 125.492 120.400 -0.031 0.000 2.192 68 D HA 0.474 5.115 4.640 0.001 0.000 0.246 68 D C -1.146 175.102 176.300 -0.087 0.000 1.042 68 D CA -0.017 53.993 54.000 0.017 0.000 0.847 68 D CB 2.290 43.086 40.800 -0.007 0.000 1.186 68 D HN 0.117 nan 8.370 nan 0.000 0.461 69 F N 0.641 120.608 119.950 0.027 0.000 2.532 69 F HA 0.576 5.103 4.527 0.001 0.000 0.321 69 F C 0.906 176.719 175.800 0.021 0.000 1.089 69 F CA -0.633 57.391 58.000 0.040 0.000 0.926 69 F CB 1.560 40.596 39.000 0.060 0.000 1.168 69 F HN 0.276 nan 8.300 nan 0.000 0.459 70 R N 2.552 123.168 120.500 0.194 0.000 2.561 70 R HA 0.566 4.906 4.340 0.001 0.000 0.297 70 R C -1.093 175.236 176.300 0.049 0.000 0.969 70 R CA -0.905 55.249 56.100 0.091 0.000 0.879 70 R CB 1.491 31.796 30.300 0.009 0.000 1.178 70 R HN 0.715 nan 8.270 nan 0.000 0.445 71 Q N 3.503 123.303 119.800 0.001 0.000 2.296 71 Q HA 0.311 4.651 4.340 0.001 0.000 0.257 71 Q C -1.873 174.000 176.000 -0.211 0.000 0.942 71 Q CA -1.544 54.179 55.803 -0.132 0.000 0.939 71 Q CB 2.006 30.735 28.738 -0.014 0.000 1.198 71 Q HN 0.653 nan 8.270 nan 0.000 0.429 72 P HA 0.178 nan 4.420 nan 0.000 0.289 72 P C -0.899 176.384 177.300 -0.029 0.000 1.299 72 P CA -0.422 62.536 63.100 -0.237 0.000 0.766 72 P CB 0.446 31.913 31.700 -0.389 0.000 1.226 73 A N -0.438 122.448 122.820 0.110 0.000 2.466 73 A HA 0.359 4.680 4.320 0.001 0.000 0.238 73 A C 1.617 179.301 177.584 0.166 0.000 1.074 73 A CA 0.350 52.457 52.037 0.117 0.000 0.774 73 A CB -0.576 18.503 19.000 0.133 0.000 1.015 73 A HN 0.648 nan 8.150 nan 0.000 0.498 74 R N 0.903 121.379 120.500 -0.039 0.000 2.395 74 R HA 0.301 4.642 4.340 0.001 0.000 0.202 74 R C 1.096 177.372 176.300 -0.040 0.000 1.088 74 R CA 1.511 57.437 56.100 -0.290 0.000 1.090 74 R CB -2.348 nan 30.300 nan 0.000 0.876 74 R HN 1.650 nan 8.270 nan 0.000 0.477 75 I N -0.765 119.873 120.570 0.113 0.000 2.968 75 I HA 0.655 4.825 4.170 0.001 0.000 0.200 75 I C 1.279 177.452 176.117 0.094 0.000 1.327 75 I CA -0.133 61.203 61.300 0.060 0.000 0.725 75 I CB -0.483 nan 38.000 nan 0.000 1.758 75 I HN 0.471 nan 8.210 nan 0.000 0.997 76 G N -0.768 107.977 108.800 -0.092 0.000 2.371 76 G HA2 0.610 4.571 3.960 0.001 0.000 0.326 76 G HA3 0.610 4.571 3.960 0.001 0.000 0.326 76 G C -1.001 173.669 174.900 -0.383 0.000 1.127 76 G CA -0.036 45.020 45.100 -0.073 0.000 0.885 76 G HN 0.997 nan 8.290 nan 0.000 0.477 77 H N 0.167 119.272 119.070 0.058 0.000 2.771 77 H HA 0.339 4.895 4.556 0.001 0.000 0.361 77 H C -0.281 175.044 175.328 -0.005 0.000 1.108 77 H CA -0.609 55.461 56.048 0.036 0.000 1.201 77 H CB 2.097 31.949 29.762 0.150 0.000 1.681 77 H HN 0.360 nan 8.280 nan 0.000 0.534 78 I N 3.466 124.094 120.570 0.097 0.000 2.396 78 I HA 0.174 4.344 4.170 0.001 0.000 0.289 78 I C -0.422 175.739 176.117 0.074 0.000 1.056 78 I CA -0.413 60.934 61.300 0.079 0.000 1.365 78 I CB 0.537 38.581 38.000 0.074 0.000 1.407 78 I HN 0.201 nan 8.210 nan 0.000 0.509 79 V N 6.407 126.351 119.914 0.050 0.000 2.448 79 V HA 0.337 4.457 4.120 0.001 0.000 0.295 79 V C -0.078 175.981 176.094 -0.059 0.000 1.025 79 V CA -0.672 61.594 62.300 -0.056 0.000 0.859 79 V CB 1.679 33.432 31.823 -0.116 0.000 0.988 79 V HN 0.699 nan 8.190 nan 0.000 0.431 80 E N 3.559 123.642 120.200 -0.195 0.000 2.171 80 E HA 0.588 4.938 4.350 0.001 0.000 0.271 80 E C -1.849 174.602 176.600 -0.247 0.000 0.916 80 E CA -0.615 55.742 56.400 -0.071 0.000 0.774 80 E CB 1.342 31.033 29.700 -0.014 0.000 1.128 80 E HN 0.530 nan 8.360 nan 0.000 0.403 81 F N 2.616 122.573 119.950 0.013 0.000 2.403 81 F HA 0.257 4.785 4.527 0.001 0.000 0.355 81 F C 0.259 176.058 175.800 -0.001 0.000 1.119 81 F CA -0.679 57.322 58.000 0.002 0.000 1.007 81 F CB 1.767 40.766 39.000 -0.002 0.000 1.194 81 F HN 0.209 nan 8.300 nan 0.000 0.443 82 T N 0.223 114.851 114.554 0.123 0.000 2.895 82 T HA 0.911 5.262 4.350 0.001 0.000 0.283 82 T C -0.460 174.268 174.700 0.046 0.000 1.014 82 T CA -0.861 61.280 62.100 0.069 0.000 1.037 82 T CB 1.996 70.883 68.868 0.030 0.000 1.006 82 T HN 0.736 nan 8.240 nan 0.000 0.468 83 A N 2.641 125.471 122.820 0.016 0.000 2.422 83 A HA 0.799 5.119 4.320 0.001 0.000 0.302 83 A C -0.416 177.147 177.584 -0.035 0.000 1.041 83 A CA -1.119 50.907 52.037 -0.017 0.000 0.708 83 A CB 1.325 20.294 19.000 -0.052 0.000 1.257 83 A HN 0.847 nan 8.150 nan 0.000 0.414 84 R N 1.973 122.443 120.500 -0.050 0.000 2.599 84 R HA 0.543 4.884 4.340 0.001 0.000 0.295 84 R C -2.982 173.245 176.300 -0.122 0.000 0.963 84 R CA -1.875 54.180 56.100 -0.074 0.000 0.883 84 R CB 2.248 32.514 30.300 -0.057 0.000 1.171 84 R HN 0.410 nan 8.270 nan 0.000 0.450 85 P HA -0.020 nan 4.420 nan 0.000 0.271 85 P C 0.413 177.581 177.300 -0.220 0.000 1.220 85 P CA -0.127 62.804 63.100 -0.281 0.000 0.768 85 P CB 0.936 32.309 31.700 -0.545 0.000 0.848 86 V N 0.255 120.062 119.914 -0.178 0.000 3.612 86 V HA 0.392 4.513 4.120 0.001 0.000 0.268 86 V C 0.422 176.452 176.094 -0.107 0.000 1.365 86 V CA 0.532 62.759 62.300 -0.123 0.000 1.044 86 V CB -0.490 31.283 31.823 -0.084 0.000 0.820 86 V HN 0.396 nan 8.190 nan 0.000 0.444 87 K N 0.375 120.703 120.400 -0.120 0.000 2.551 87 K HA 0.794 5.115 4.320 0.001 0.000 0.269 87 K C -1.822 174.732 176.600 -0.077 0.000 0.949 87 K CA 0.057 56.301 56.287 -0.072 0.000 0.849 87 K CB 2.416 34.905 32.500 -0.018 0.000 1.411 87 K HN 0.403 nan 8.250 nan 0.000 0.432 88 A N 1.897 124.701 122.820 -0.026 0.000 2.429 88 A HA 0.652 4.972 4.320 0.001 0.000 0.289 88 A C -0.435 177.197 177.584 0.080 0.000 1.043 88 A CA -0.220 51.835 52.037 0.031 0.000 0.722 88 A CB 1.468 20.492 19.000 0.041 0.000 1.243 88 A HN 0.815 nan 8.150 nan 0.000 0.415 89 G N 0.585 109.448 108.800 0.105 0.000 3.022 89 G HA2 0.405 4.366 3.960 0.001 0.000 0.157 89 G HA3 0.405 4.366 3.960 0.001 0.000 0.157 89 G C 0.641 175.606 174.900 0.110 0.000 1.468 89 G CA -0.176 44.980 45.100 0.093 0.000 1.058 89 G HN 0.522 nan 8.290 nan 0.000 0.581 90 R N -0.600 119.960 120.500 0.100 0.000 2.080 90 R HA 0.215 4.555 4.340 0.001 0.000 0.222 90 R C 2.205 178.607 176.300 0.170 0.000 1.107 90 R CA 0.893 57.055 56.100 0.102 0.000 0.980 90 R CB -0.272 30.074 30.300 0.077 0.000 0.879 90 R HN 0.395 nan 8.270 nan 0.000 0.439 91 R N -1.023 119.582 120.500 0.175 0.000 2.568 91 R HA 0.278 4.618 4.340 0.001 0.000 0.254 91 R C -0.175 176.268 176.300 0.238 0.000 0.925 91 R CA -0.026 56.201 56.100 0.212 0.000 1.025 91 R CB 1.034 31.422 30.300 0.146 0.000 1.428 91 R HN -0.103 nan 8.270 nan 0.000 0.573 92 S N 1.339 117.158 115.700 0.199 0.000 2.513 92 S HA 0.343 4.814 4.470 0.001 0.000 0.276 92 S C -1.013 173.705 174.600 0.197 0.000 1.254 92 S CA -0.384 57.936 58.200 0.200 0.000 1.053 92 S CB 1.196 64.484 63.200 0.148 0.000 0.958 92 S HN 0.055 nan 8.310 nan 0.000 0.491 93 L N 4.187 125.524 121.223 0.190 0.000 2.356 93 L HA 0.488 4.829 4.340 0.001 0.000 0.277 93 L C -0.373 176.501 176.870 0.006 0.000 0.996 93 L CA -0.006 54.865 54.840 0.053 0.000 0.822 93 L CB 1.752 43.785 42.059 -0.044 0.000 1.256 93 L HN 0.536 nan 8.230 nan 0.000 0.413 94 T N 4.338 118.868 114.554 -0.040 0.000 2.743 94 T HA 0.580 4.931 4.350 0.001 0.000 0.293 94 T C -0.370 174.238 174.700 -0.152 0.000 0.945 94 T CA -0.366 61.666 62.100 -0.113 0.000 1.030 94 T CB 0.988 69.808 68.868 -0.082 0.000 0.912 94 T HN 0.329 nan 8.240 nan 0.000 0.483 95 V N 3.294 123.128 119.914 -0.133 0.000 2.495 95 V HA 0.447 4.568 4.120 0.001 0.000 0.298 95 V C 0.085 176.168 176.094 -0.018 0.000 1.031 95 V CA -0.972 61.272 62.300 -0.093 0.000 0.871 95 V CB 1.834 33.600 31.823 -0.095 0.000 0.988 95 V HN 0.873 nan 8.190 nan 0.000 0.432 96 E N 3.257 123.441 120.200 -0.028 0.000 2.156 96 E HA 0.634 4.985 4.350 0.001 0.000 0.279 96 E C -1.634 174.989 176.600 0.039 0.000 0.965 96 E CA -0.424 55.981 56.400 0.008 0.000 0.789 96 E CB 1.882 31.566 29.700 -0.026 0.000 1.098 96 E HN 0.500 nan 8.360 nan 0.000 0.397 97 V N 4.333 124.309 119.914 0.104 0.000 2.540 97 V HA 0.342 4.463 4.120 0.001 0.000 0.302 97 V C -0.095 176.041 176.094 0.071 0.000 1.035 97 V CA -0.666 61.695 62.300 0.101 0.000 0.873 97 V CB 1.634 33.553 31.823 0.160 0.000 0.992 97 V HN 0.797 nan 8.190 nan 0.000 0.428 101 A N 3.738 126.534 122.820 -0.040 0.000 2.288 101 A HA 0.881 5.202 4.320 0.001 0.000 0.320 101 A C -0.389 177.257 177.584 0.103 0.000 1.217 101 A CA -0.441 51.619 52.037 0.039 0.000 0.840 101 A CB 0.836 19.877 19.000 0.067 0.000 1.179 101 A HN 0.827 nan 8.150 nan 0.000 0.504 102 E N 1.239 121.511 120.200 0.120 0.000 2.195 102 E HA 0.442 4.793 4.350 0.001 0.000 0.271 102 E C -0.073 176.550 176.600 0.039 0.000 0.923 102 E CA -0.703 55.739 56.400 0.070 0.000 0.790 102 E CB 1.700 31.411 29.700 0.018 0.000 1.155 102 E HN 0.769 nan 8.360 nan 0.000 0.402 103 T N -0.148 114.305 114.554 -0.167 0.000 2.932 103 T HA 0.090 4.440 4.350 0.001 0.000 0.312 103 T C 1.268 175.849 174.700 -0.199 0.000 1.071 103 T CA -0.150 61.726 62.100 -0.374 0.000 1.128 103 T CB 0.463 69.099 68.868 -0.387 0.000 0.984 103 T HN 0.406 nan 8.240 nan 0.000 0.549 104 I N 1.186 121.638 120.570 -0.197 0.000 2.193 104 I HA 0.053 4.224 4.170 0.001 0.000 0.240 104 I C 1.032 177.097 176.117 -0.087 0.000 1.084 104 I CA 0.845 62.088 61.300 -0.095 0.000 1.365 104 I CB -0.134 37.840 38.000 -0.043 0.000 1.064 104 I HN 0.627 nan 8.210 nan 0.000 0.410 105 I N 1.371 121.886 120.570 -0.092 0.000 2.406 105 I HA 0.178 4.349 4.170 0.001 0.000 0.293 105 I C 1.132 177.205 176.117 -0.073 0.000 1.101 105 I CA 0.508 61.769 61.300 -0.065 0.000 1.334 105 I CB 0.286 38.261 38.000 -0.042 0.000 1.421 105 I HN 0.412 nan 8.210 nan 0.000 0.513 106 G N 4.999 113.764 108.800 -0.058 0.000 2.259 106 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 106 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 106 G C 0.794 175.667 174.900 -0.047 0.000 1.001 106 G CA -0.048 45.025 45.100 -0.045 0.000 0.627 106 G HN 0.623 nan 8.290 nan 0.000 0.501 107 R N 0.325 120.787 120.500 -0.063 0.000 3.336 107 R HA -0.167 4.173 4.340 0.001 0.000 0.260 107 R C -0.121 176.162 176.300 -0.028 0.000 1.032 107 R CA 1.427 57.497 56.100 -0.050 0.000 0.693 107 R CB -1.551 28.724 30.300 -0.042 0.000 1.134 107 R HN 0.756 nan 8.270 nan 0.000 0.433 108 Q N 0.667 120.446 119.800 -0.035 0.000 2.257 108 Q HA 0.182 4.523 4.340 0.001 0.000 0.255 108 Q C -0.185 175.862 176.000 0.078 0.000 0.920 108 Q CA -0.493 55.337 55.803 0.044 0.000 0.927 108 Q CB 1.801 30.620 28.738 0.135 0.000 1.229 108 Q HN 0.218 nan 8.270 nan 0.000 0.433 109 Q N 1.666 121.537 119.800 0.119 0.000 2.297 109 Q HA -0.044 4.297 4.340 0.001 0.000 0.267 109 Q C -0.358 175.818 176.000 0.294 0.000 1.006 109 Q CA 0.372 56.255 55.803 0.133 0.000 0.896 109 Q CB 0.502 29.280 28.738 0.067 0.000 1.186 109 Q HN 0.675 nan 8.270 nan 0.000 0.392 110 H N 1.193 120.280 119.070 0.029 0.000 3.017 110 H HA 0.206 4.763 4.556 0.001 0.000 0.255 110 H C -0.127 175.165 175.328 -0.060 0.000 0.990 110 H CA 1.126 57.171 56.048 -0.005 0.000 1.205 110 H CB 1.113 30.888 29.762 0.021 0.000 1.460 110 H HN 0.745 nan 8.280 nan 0.000 0.478 111 T N -3.542 111.049 114.554 0.062 0.000 2.816 111 T HA 0.469 4.819 4.350 0.001 0.000 0.299 111 T C -0.858 173.825 174.700 -0.028 0.000 1.230 111 T CA -0.771 61.325 62.100 -0.007 0.000 1.007 111 T CB 1.663 70.526 68.868 -0.008 0.000 1.289 111 T HN 0.062 nan 8.240 nan 0.000 0.508 112 C N 2.509 121.771 119.300 -0.064 0.000 2.993 112 C HA 0.489 4.949 4.460 0.001 0.000 0.298 112 C C -0.215 174.707 174.990 -0.114 0.000 0.906 112 C CA -0.191 58.779 59.018 -0.081 0.000 1.090 112 C CB -1.310 26.398 27.740 -0.053 0.000 1.656 112 C HN 1.063 nan 8.230 nan 0.000 0.648 113 T N 3.071 117.523 114.554 -0.171 0.000 2.882 113 T HA 0.478 4.829 4.350 0.001 0.000 0.287 113 T C -0.095 174.503 174.700 -0.171 0.000 0.992 113 T CA -0.014 61.944 62.100 -0.238 0.000 1.076 113 T CB 1.100 69.687 68.868 -0.469 0.000 0.961 113 T HN 0.622 nan 8.240 nan 0.000 0.490 114 R N 0.804 121.222 120.500 -0.136 0.000 2.562 114 R HA 0.661 5.002 4.340 0.001 0.000 0.298 114 R C -0.362 175.905 176.300 -0.055 0.000 0.961 114 R CA -0.585 55.472 56.100 -0.071 0.000 0.881 114 R CB 1.618 31.885 30.300 -0.055 0.000 1.159 114 R HN 0.825 nan 8.270 nan 0.000 0.450 115 G N 1.406 110.217 108.800 0.018 0.000 2.571 115 G HA2 0.540 4.501 3.960 0.001 0.000 0.304 115 G HA3 0.540 4.501 3.960 0.001 0.000 0.304 115 G C -1.337 173.579 174.900 0.026 0.000 1.314 115 G CA -0.309 44.804 45.100 0.021 0.000 0.975 115 G HN 0.381 nan 8.290 nan 0.000 0.485 116 I N 1.282 121.760 120.570 -0.154 0.000 2.389 116 I HA 0.568 4.738 4.170 0.001 0.000 0.288 116 I C -1.017 174.856 176.117 -0.406 0.000 0.999 116 I CA -0.931 60.262 61.300 -0.178 0.000 1.129 116 I CB 0.509 38.403 38.000 -0.177 0.000 1.288 116 I HN 0.465 nan 8.210 nan 0.000 0.444 117 F N 4.565 124.380 119.950 -0.226 0.000 2.482 117 F HA 0.607 5.135 4.527 0.001 0.000 0.331 117 F C 0.801 176.422 175.800 -0.298 0.000 1.115 117 F CA -0.475 57.422 58.000 -0.172 0.000 0.955 117 F CB 1.182 40.142 39.000 -0.067 0.000 1.136 117 F HN 0.481 nan 8.300 nan 0.000 0.452 121 A N 5.571 128.366 122.820 -0.041 0.000 2.366 121 A HA 0.787 5.108 4.320 0.001 0.000 0.272 121 A C -0.346 177.025 177.584 -0.354 0.000 1.135 121 A CA -0.164 51.495 52.037 -0.630 0.000 0.804 121 A CB 0.172 18.781 19.000 -0.652 0.000 1.064 121 A HN 0.652 nan 8.150 nan 0.000 0.499 122 I N 5.080 125.420 120.570 -0.383 0.000 2.503 122 I HA 0.249 4.419 4.170 0.001 0.000 0.277 122 I C -2.349 173.580 176.117 -0.313 0.000 1.078 122 I CA -2.078 59.075 61.300 -0.245 0.000 1.184 122 I CB 0.604 38.530 38.000 -0.124 0.000 1.353 122 I HN 0.414 nan 8.210 nan 0.000 0.490 123 P HA 0.380 nan 4.420 nan 0.000 0.275 123 P C -0.156 177.022 177.300 -0.203 0.000 1.228 123 P CA 0.270 63.120 63.100 -0.417 0.000 0.786 123 P CB 1.192 32.539 31.700 -0.587 0.000 0.927 124 E N 0.239 120.345 120.200 -0.156 0.000 2.249 124 E HA 0.713 5.064 4.350 0.001 0.000 0.263 124 E C 0.298 176.866 176.600 -0.052 0.000 0.950 124 E CA -0.550 55.800 56.400 -0.084 0.000 0.827 124 E CB 1.261 30.920 29.700 -0.068 0.000 1.220 124 E HN 0.881 nan 8.360 nan 0.000 0.411 125 G N -1.886 106.897 108.800 -0.029 0.000 2.462 125 G HA2 0.380 4.340 3.960 0.001 0.000 0.685 125 G HA3 0.380 4.340 3.960 0.001 0.000 0.685 125 G C 0.813 175.711 174.900 -0.004 0.000 1.295 125 G CA 0.634 45.727 45.100 -0.012 0.000 0.941 125 G HN 1.461 nan 8.290 nan 0.000 0.554 126 E N -1.297 118.904 120.200 0.002 0.000 2.072 126 E HA 0.187 4.537 4.350 0.001 0.000 0.191 126 E C 2.055 178.662 176.600 0.012 0.000 0.985 126 E CA 2.537 58.940 56.400 0.005 0.000 0.801 126 E CB -0.902 28.801 29.700 0.004 0.000 0.750 126 E HN 2.089 nan 8.360 nan 0.000 0.452 127 D N -0.404 120.008 120.400 0.020 0.000 2.676 127 D HA 0.639 5.279 4.640 0.001 0.000 0.239 127 D C 1.643 177.977 176.300 0.056 0.000 1.213 127 D CA 0.761 54.780 54.000 0.032 0.000 0.835 127 D CB -0.562 40.257 40.800 0.031 0.000 1.009 127 D HN 0.631 nan 8.370 nan 0.000 0.479 128 A N 0.342 123.185 122.820 0.037 0.000 1.841 128 A HA 0.302 4.623 4.320 0.001 0.000 0.214 128 A C 2.760 180.380 177.584 0.059 0.000 1.195 128 A CA 1.948 54.005 52.037 0.033 0.000 0.611 128 A CB -0.743 nan 19.000 nan 0.000 0.835 128 A HN 1.038 nan 8.150 nan 0.000 0.443 129 A N -0.679 122.164 122.820 0.038 0.000 1.986 129 A HA 0.056 4.376 4.320 0.001 0.000 0.220 129 A C 2.237 179.853 177.584 0.053 0.000 1.171 129 A CA 2.345 54.405 52.037 0.038 0.000 0.640 129 A CB -1.020 nan 19.000 nan 0.000 0.811 129 A HN 1.065 nan 8.150 nan 0.000 0.451 130 S N -1.987 113.747 115.700 0.057 0.000 2.634 130 S HA 0.357 4.828 4.470 0.001 0.000 0.221 130 S C 0.327 174.959 174.600 0.053 0.000 0.952 130 S CA -0.523 57.703 58.200 0.042 0.000 0.930 130 S CB -0.389 62.823 63.200 0.020 0.000 0.780 130 S HN 0.492 nan 8.310 nan 0.000 0.498 131 Y N 2.501 122.791 120.300 -0.018 0.000 2.436 131 Y HA 0.439 4.989 4.550 0.000 0.000 0.343 131 Y C 0.028 175.921 175.900 -0.012 0.000 1.008 131 Y CA -1.008 57.078 58.100 -0.023 0.000 1.241 131 Y CB 0.805 39.241 38.460 -0.039 0.000 1.153 131 Y HN 0.189 nan 8.280 nan 0.000 0.521 132 V N 5.861 125.462 119.914 -0.522 0.000 2.715 132 V HA 0.508 4.629 4.120 0.001 0.000 0.310 132 V C -0.354 175.357 176.094 -0.638 0.000 1.054 132 V CA -1.381 60.702 62.300 -0.362 0.000 0.928 132 V CB 1.560 33.285 31.823 -0.164 0.000 1.007 132 V HN 0.821 nan 8.190 nan 0.000 0.437 133 L N 4.594 125.716 121.223 -0.168 0.000 2.506 133 L HA 0.265 4.605 4.340 0.001 0.000 0.281 133 L C -1.761 175.078 176.870 -0.052 0.000 1.228 133 L CA -0.938 53.916 54.840 0.023 0.000 0.850 133 L CB 0.418 42.646 42.059 0.281 0.000 1.110 133 L HN 0.571 nan 8.230 nan 0.000 0.496 134 P HA 0.024 nan 4.420 nan 0.000 0.273 134 P C -0.820 176.522 177.300 0.071 0.000 1.250 134 P CA -0.410 62.628 63.100 -0.102 0.000 0.793 134 P CB 0.418 31.929 31.700 -0.315 0.000 1.011 135 E N 0.460 120.692 120.200 0.053 0.000 2.331 135 E HA 0.259 4.610 4.350 0.001 0.000 0.272 135 E C -1.095 175.628 176.600 0.206 0.000 1.036 135 E CA -0.679 55.785 56.400 0.107 0.000 0.864 135 E CB 0.450 30.173 29.700 0.038 0.000 1.035 135 E HN 0.218 nan 8.360 nan 0.000 0.408 136 L N 5.648 126.997 121.223 0.210 0.000 2.272 136 L HA 0.378 4.718 4.340 0.001 0.000 0.289 136 L C -1.357 175.525 176.870 0.019 0.000 1.032 136 L CA -0.248 54.707 54.840 0.192 0.000 0.810 136 L CB 0.850 42.919 42.059 0.017 0.000 1.205 136 L HN 0.542 nan 8.230 nan 0.000 0.422 137 L N 3.034 124.225 121.223 -0.053 0.000 2.358 137 L HA 0.635 4.975 4.340 0.001 0.000 0.268 137 L C 0.552 177.320 176.870 -0.170 0.000 1.032 137 L CA -0.831 53.895 54.840 -0.190 0.000 0.805 137 L CB 1.679 43.462 42.059 -0.459 0.000 1.253 137 L HN 0.718 nan 8.230 nan 0.000 0.452 138 T N -2.186 112.283 114.554 -0.141 0.000 2.910 138 T HA 0.501 4.852 4.350 0.001 0.000 0.293 138 T C 0.164 174.851 174.700 -0.022 0.000 1.015 138 T CA -0.520 61.539 62.100 -0.069 0.000 1.094 138 T CB 1.103 69.947 68.868 -0.039 0.000 0.968 138 T HN 0.699 nan 8.240 nan 0.000 0.521 139 E N 0.705 120.939 120.200 0.057 0.000 2.416 139 E HA 0.486 4.836 4.350 0.001 0.000 0.254 139 E C 0.378 177.045 176.600 0.112 0.000 1.241 139 E CA -0.155 56.336 56.400 0.152 0.000 0.969 139 E CB -0.534 29.222 29.700 0.094 0.000 0.999 139 E HN 1.222 nan 8.360 nan 0.000 0.481 140 E N -0.094 120.171 120.200 0.109 0.000 2.113 140 E HA 0.560 4.911 4.350 0.001 0.000 0.273 140 E C 0.516 177.136 176.600 0.033 0.000 0.924 140 E CA -0.212 56.223 56.400 0.059 0.000 0.764 140 E CB 0.271 30.003 29.700 0.054 0.000 1.104 140 E HN 1.259 nan 8.360 nan 0.000 0.406 141 T N 3.981 118.548 114.554 0.022 0.000 2.738 141 T HA 0.416 4.766 4.350 0.001 0.000 0.277 141 T C -1.036 173.670 174.700 0.009 0.000 0.981 141 T CA -0.394 61.713 62.100 0.013 0.000 1.211 141 T CB -0.773 68.100 68.868 0.008 0.000 0.932 141 T HN 0.419 nan 8.240 nan 0.000 0.522 142 P HA 0.611 nan 4.420 nan 0.000 0.285 142 P C 0.209 177.511 177.300 0.003 0.000 1.269 142 P CA -0.156 62.946 63.100 0.002 0.000 0.844 142 P CB 0.290 31.989 31.700 -0.002 0.000 1.094 148 V N 2.053 122.036 119.914 0.114 0.000 2.567 148 V HA 0.805 4.926 4.120 0.001 0.000 0.289 148 V C 0.565 176.729 176.094 0.116 0.000 1.049 148 V CA -0.008 62.350 62.300 0.097 0.000 0.969 148 V CB 1.377 33.247 31.823 0.078 0.000 0.995 148 V HN 0.978 nan 8.190 nan 0.000 0.471 152 E N 1.053 121.162 120.200 -0.151 0.000 2.392 152 E HA 0.700 5.051 4.350 0.001 0.000 0.279 152 E C -1.435 174.984 176.600 -0.302 0.000 0.964 152 E CA -0.567 55.709 56.400 -0.205 0.000 0.777 152 E CB 2.030 31.573 29.700 -0.261 0.000 1.249 152 E HN 0.966 nan 8.360 nan 0.000 0.449 153 I N 1.839 122.185 120.570 -0.372 0.000 2.720 153 I HA 0.211 4.382 4.170 0.001 0.000 0.287 153 I C -0.012 175.707 176.117 -0.663 0.000 1.090 153 I CA -0.823 60.190 61.300 -0.478 0.000 1.384 153 I CB 1.182 38.857 38.000 -0.542 0.000 1.420 153 I HN 0.267 nan 8.210 nan 0.000 0.575 154 V N 6.274 125.920 119.914 -0.446 0.000 2.408 154 V HA 0.143 4.264 4.120 0.001 0.000 0.267 154 V C -0.127 175.768 176.094 -0.332 0.000 1.047 154 V CA -0.106 62.004 62.300 -0.317 0.000 0.937 154 V CB 0.003 31.733 31.823 -0.155 0.000 0.999 154 V HN 0.300 nan 8.190 nan 0.000 0.472 155 F N 6.677 126.614 119.950 -0.021 0.000 2.377 155 F HA 0.400 4.928 4.527 0.001 0.000 0.328 155 F C -0.979 174.817 175.800 -0.006 0.000 1.094 155 F CA -2.176 55.814 58.000 -0.017 0.000 1.093 155 F CB 0.590 39.582 39.000 -0.014 0.000 1.214 155 F HN 0.339 nan 8.300 nan 0.000 0.518 156 P HA -0.198 nan 4.420 nan 0.000 0.216 156 P C 0.930 178.305 177.300 0.126 0.000 1.154 156 P CA 1.589 64.756 63.100 0.111 0.000 0.865 156 P CB 0.206 31.957 31.700 0.085 0.000 0.789 157 D N -1.113 119.374 120.400 0.146 0.000 2.309 157 D HA -0.127 4.513 4.640 0.001 0.000 0.212 157 D C 1.669 178.096 176.300 0.212 0.000 0.968 157 D CA 0.917 54.998 54.000 0.136 0.000 0.882 157 D CB -0.386 40.453 40.800 0.065 0.000 0.918 157 D HN 0.369 nan 8.370 nan 0.000 0.503 158 Q N -0.556 119.383 119.800 0.232 0.000 2.360 158 Q HA 0.313 4.654 4.340 0.001 0.000 0.202 158 Q C 0.090 176.229 176.000 0.231 0.000 0.915 158 Q CA -0.010 55.964 55.803 0.285 0.000 0.943 158 Q CB 0.939 29.811 28.738 0.225 0.000 1.064 158 Q HN 0.070 nan 8.270 nan 0.000 0.511 159 A N 1.471 124.333 122.820 0.071 0.000 2.380 159 A HA 0.526 4.846 4.320 0.001 0.000 0.315 159 A C -0.540 176.818 177.584 -0.377 0.000 1.101 159 A CA -0.929 50.956 52.037 -0.254 0.000 0.771 159 A CB 0.845 19.761 19.000 -0.140 0.000 1.287 159 A HN 0.293 nan 8.150 nan 0.000 0.436 160 N N -0.238 118.022 118.700 -0.733 0.000 2.418 160 N HA 0.244 4.984 4.740 0.001 0.000 0.283 160 N C 0.907 176.313 175.510 -0.173 0.000 1.267 160 N CA 0.095 52.881 53.050 -0.440 0.000 0.975 160 N CB 0.364 38.532 38.487 -0.532 0.000 1.167 160 N HN 0.555 nan 8.380 nan 0.000 0.581 161 S N -2.458 113.198 115.700 -0.073 0.000 2.515 161 S HA 0.011 4.482 4.470 0.001 0.000 0.231 161 S C 1.440 176.007 174.600 -0.056 0.000 0.987 161 S CA 0.268 58.444 58.200 -0.039 0.000 0.936 161 S CB -0.856 62.341 63.200 -0.005 0.000 0.766 161 S HN 0.745 nan 8.310 nan 0.000 0.528 162 A N 0.583 123.351 122.820 -0.086 0.000 2.238 162 A HA 0.564 4.884 4.320 0.001 0.000 0.208 162 A C 1.713 179.242 177.584 -0.091 0.000 1.177 162 A CA 0.455 52.445 52.037 -0.079 0.000 0.804 162 A CB -1.118 17.833 19.000 -0.081 0.000 0.823 162 A HN 1.529 nan 8.150 nan 0.000 0.482 163 G N -0.921 107.811 108.800 -0.112 0.000 2.141 163 G HA2 -0.234 3.726 3.960 0.001 0.000 0.242 163 G HA3 -0.234 3.726 3.960 0.001 0.000 0.242 163 G C 0.321 175.141 174.900 -0.135 0.000 0.982 163 G CA 0.393 45.431 45.100 -0.102 0.000 0.662 163 G HN 0.638 nan 8.290 nan 0.000 0.527 167 G N 1.349 110.092 108.800 -0.096 0.000 2.469 167 G HA2 -0.153 3.807 3.960 0.001 0.000 0.220 167 G HA3 -0.153 3.807 3.960 0.001 0.000 0.220 167 G C 1.664 176.593 174.900 0.048 0.000 1.136 167 G CA 1.131 46.015 45.100 -0.360 0.000 0.759 167 G HN 1.014 nan 8.290 nan 0.000 0.562 168 G N 0.376 109.249 108.800 0.120 0.000 2.442 168 G HA2 -0.169 3.791 3.960 0.001 0.000 0.219 168 G HA3 -0.169 3.791 3.960 0.001 0.000 0.219 168 G C 1.631 176.635 174.900 0.174 0.000 1.141 168 G CA 1.297 46.487 45.100 0.151 0.000 0.763 168 G HN 0.490 nan 8.290 nan 0.000 0.554 169 E N 0.388 120.700 120.200 0.187 0.000 2.107 169 E HA 0.160 4.510 4.350 0.001 0.000 0.191 169 E C 2.751 179.480 176.600 0.215 0.000 0.982 169 E CA 1.013 57.528 56.400 0.192 0.000 0.809 169 E CB -0.351 29.482 29.700 0.222 0.000 0.756 169 E HN 0.296 nan 8.360 nan 0.000 0.459 170 A N 0.250 123.199 122.820 0.215 0.000 1.972 170 A HA -0.154 4.167 4.320 0.001 0.000 0.219 170 A C 2.177 179.974 177.584 0.354 0.000 1.169 170 A CA 1.179 53.388 52.037 0.287 0.000 0.635 170 A CB -0.580 18.612 19.000 0.320 0.000 0.810 170 A HN 0.302 nan 8.150 nan 0.000 0.446 171 I N -0.483 120.300 120.570 0.356 0.000 2.252 171 I HA -0.230 3.941 4.170 0.001 0.000 0.245 171 I C 2.962 179.214 176.117 0.225 0.000 1.102 171 I CA 0.905 62.407 61.300 0.336 0.000 1.385 171 I CB -0.278 37.925 38.000 0.338 0.000 1.064 171 I HN 0.344 nan 8.210 nan 0.000 0.414 172 A N 0.236 123.167 122.820 0.186 0.000 1.917 172 A HA -0.249 4.071 4.320 0.001 0.000 0.219 172 A C 1.433 179.070 177.584 0.088 0.000 1.182 172 A CA 1.218 53.322 52.037 0.112 0.000 0.633 172 A CB -0.882 18.188 19.000 0.117 0.000 0.819 172 A HN 0.405 nan 8.150 nan 0.000 0.448 176 K N 1.994 122.241 120.400 -0.255 0.000 2.009 176 K HA -0.015 4.306 4.320 0.001 0.000 0.210 176 K C 2.427 178.925 176.600 -0.169 0.000 1.049 176 K CA 1.770 57.943 56.287 -0.190 0.000 0.929 176 K CB -0.388 31.980 32.500 -0.221 0.000 0.714 176 K HN 0.300 nan 8.250 nan 0.000 0.440 177 A N 0.982 123.605 122.820 -0.328 0.000 1.948 177 A HA -0.177 4.143 4.320 0.001 0.000 0.220 177 A C 2.302 179.814 177.584 -0.119 0.000 1.177 177 A CA 2.134 54.043 52.037 -0.214 0.000 0.636 177 A CB -0.804 18.053 19.000 -0.238 0.000 0.815 177 A HN 0.542 nan 8.150 nan 0.000 0.449 178 A N -1.465 121.231 122.820 -0.207 0.000 1.969 178 A HA 0.036 4.356 4.320 0.001 0.000 0.218 178 A C 2.006 179.561 177.584 -0.049 0.000 1.169 178 A CA 1.512 53.451 52.037 -0.164 0.000 0.635 178 A CB -0.605 18.165 19.000 -0.384 0.000 0.810 178 A HN 0.744 nan 8.150 nan 0.000 0.445 179 F N 0.559 120.419 119.950 -0.150 0.000 2.128 179 F HA -0.088 4.439 4.527 0.001 0.000 0.295 179 F C 2.161 177.928 175.800 -0.054 0.000 1.100 179 F CA 1.728 59.684 58.000 -0.074 0.000 1.260 179 F CB -0.470 38.501 39.000 -0.050 0.000 1.009 179 F HN 0.006 nan 8.300 nan 0.000 0.476 180 V N 1.086 121.136 119.914 0.226 0.000 2.252 180 V HA -0.377 3.743 4.120 0.001 0.000 0.249 180 V C 2.802 178.889 176.094 -0.012 0.000 1.056 180 V CA 2.171 64.541 62.300 0.117 0.000 1.022 180 V CB -1.698 30.186 31.823 0.103 0.000 0.641 180 V HN 0.529 nan 8.190 nan 0.000 0.445 181 A N -0.264 122.550 122.820 -0.010 0.000 1.858 181 A HA -0.107 4.214 4.320 0.001 0.000 0.216 181 A C 2.443 180.018 177.584 -0.014 0.000 1.190 181 A CA 2.214 54.254 52.037 0.005 0.000 0.617 181 A CB -0.980 18.029 19.000 0.015 0.000 0.827 181 A HN 0.606 nan 8.150 nan 0.000 0.443 182 A N -0.754 122.017 122.820 -0.081 0.000 1.908 182 A HA -0.155 4.166 4.320 0.001 0.000 0.218 182 A C 2.523 180.047 177.584 -0.100 0.000 1.181 182 A CA 2.454 54.437 52.037 -0.091 0.000 0.627 182 A CB -0.983 17.934 19.000 -0.139 0.000 0.818 182 A HN 0.622 nan 8.150 nan 0.000 0.445 183 S N -0.811 114.726 115.700 -0.270 0.000 2.357 183 S HA -0.156 4.314 4.470 0.001 0.000 0.221 183 S C 2.177 176.701 174.600 -0.126 0.000 1.031 183 S CA 1.223 59.240 58.200 -0.306 0.000 0.982 183 S CB -0.364 62.481 63.200 -0.592 0.000 0.853 183 S HN 0.592 nan 8.310 nan 0.000 0.458 184 R N -0.906 119.548 120.500 -0.076 0.000 2.117 184 R HA -0.157 4.184 4.340 0.001 0.000 0.243 184 R C 2.242 178.550 176.300 0.014 0.000 1.143 184 R CA 1.992 58.081 56.100 -0.018 0.000 0.968 184 R CB -0.619 29.689 30.300 0.013 0.000 0.863 184 R HN 0.627 nan 8.270 nan 0.000 0.444 185 Y N 0.581 120.843 120.300 -0.063 0.000 2.200 185 Y HA -0.268 4.282 4.550 0.001 0.000 0.290 185 Y C 2.478 178.352 175.900 -0.043 0.000 1.137 185 Y CA 1.617 59.693 58.100 -0.041 0.000 1.163 185 Y CB -0.086 38.355 38.460 -0.032 0.000 0.988 185 Y HN 0.282 nan 8.280 nan 0.000 0.518 186 C N -1.759 117.587 119.300 0.078 0.000 2.780 186 C HA 0.590 5.050 4.460 0.001 0.000 0.267 186 C C 2.006 176.965 174.990 -0.052 0.000 1.266 186 C CA 0.206 59.232 59.018 0.013 0.000 1.709 186 C CB -0.287 27.500 27.740 0.078 0.000 1.975 186 C HN 0.849 nan 8.230 nan 0.000 0.582 187 G N 1.077 109.839 108.800 -0.063 0.000 2.162 187 G HA2 -0.215 3.745 3.960 0.001 0.000 0.260 187 G HA3 -0.215 3.745 3.960 0.001 0.000 0.260 187 G C -0.110 174.755 174.900 -0.058 0.000 0.976 187 G CA 0.783 45.843 45.100 -0.066 0.000 0.655 187 G HN 0.722 nan 8.290 nan 0.000 0.533 188 K N -1.099 119.266 120.400 -0.058 0.000 2.346 188 K HA 0.742 5.062 4.320 0.001 0.000 0.238 188 K C -0.248 176.311 176.600 -0.067 0.000 1.039 188 K CA -1.293 54.968 56.287 -0.044 0.000 0.861 188 K CB 1.713 34.199 32.500 -0.022 0.000 1.278 188 K HN 0.109 nan 8.250 nan 0.000 0.460 189 L N 1.903 123.116 121.223 -0.016 0.000 2.456 189 L HA 0.217 4.557 4.340 0.001 0.000 0.272 189 L C -0.717 176.149 176.870 -0.007 0.000 1.189 189 L CA 0.144 55.002 54.840 0.030 0.000 0.846 189 L CB 0.942 43.079 42.059 0.131 0.000 1.111 189 L HN 0.448 nan 8.230 nan 0.000 0.475 190 V N 3.769 123.651 119.914 -0.054 0.000 3.001 190 V HA 0.913 5.033 4.120 0.001 0.000 0.314 190 V C -0.624 175.568 176.094 0.163 0.000 1.099 190 V CA -0.394 61.884 62.300 -0.037 0.000 0.989 190 V CB 1.713 33.411 31.823 -0.207 0.000 1.040 190 V HN 0.872 nan 8.190 nan 0.000 0.434 191 V N 1.113 121.107 119.914 0.134 0.000 2.914 191 V HA 0.762 4.883 4.120 0.001 0.000 0.314 191 V C -0.410 175.762 176.094 0.130 0.000 1.084 191 V CA -1.014 61.389 62.300 0.170 0.000 0.963 191 V CB 1.599 33.496 31.823 0.124 0.000 1.025 191 V HN 1.241 nan 8.190 nan 0.000 0.432 192 L N 3.760 125.067 121.223 0.139 0.000 2.462 192 L HA 0.652 4.993 4.340 0.001 0.000 0.272 192 L C 0.962 177.891 176.870 0.098 0.000 1.166 192 L CA 1.378 56.292 54.840 0.124 0.000 0.880 192 L CB 0.931 43.065 42.059 0.124 0.000 1.142 192 L HN 1.016 nan 8.230 nan 0.000 0.473 193 A N 3.235 126.111 122.820 0.094 0.000 2.013 193 A HA 0.473 4.794 4.320 0.001 0.000 0.204 193 A C 0.511 178.135 177.584 0.068 0.000 1.262 193 A CA 0.764 52.842 52.037 0.069 0.000 0.800 193 A CB -0.073 18.957 19.000 0.051 0.000 0.909 193 A HN 0.859 nan 8.150 nan 0.000 0.472 194 S N -0.954 114.798 115.700 0.086 0.000 2.552 194 S HA 0.565 5.036 4.470 0.001 0.000 0.272 194 S C -0.723 173.928 174.600 0.086 0.000 1.150 194 S CA 0.097 58.339 58.200 0.070 0.000 0.849 194 S CB 1.050 64.268 63.200 0.030 0.000 1.113 194 S HN 1.200 nan 8.310 nan 0.000 0.458 195 S N 0.732 116.458 115.700 0.043 0.000 2.536 195 S HA 0.804 5.274 4.470 0.001 0.000 0.298 195 S C -0.834 173.686 174.600 -0.134 0.000 1.083 195 S CA -0.741 57.405 58.200 -0.089 0.000 0.995 195 S CB 1.473 64.657 63.200 -0.027 0.000 1.058 195 S HN 0.711 nan 8.310 nan 0.000 0.488 196 E N 1.136 121.201 120.200 -0.226 0.000 2.292 196 E HA 0.291 4.641 4.350 0.001 0.000 0.258 196 E C 0.129 176.642 176.600 -0.146 0.000 1.115 196 E CA -0.899 55.410 56.400 -0.151 0.000 0.929 196 E CB 0.550 30.169 29.700 -0.136 0.000 1.161 196 E HN 0.719 nan 8.360 nan 0.000 0.453 197 R N 1.061 121.501 120.500 -0.100 0.000 2.523 197 R HA -0.014 4.326 4.340 0.001 0.000 0.281 197 R C -0.417 175.810 176.300 -0.121 0.000 0.969 197 R CA 0.533 56.582 56.100 -0.084 0.000 1.093 197 R CB -0.103 30.159 30.300 -0.064 0.000 0.917 197 R HN 0.369 nan 8.270 nan 0.000 0.408 198 I N 4.438 124.930 120.570 -0.130 0.000 2.418 198 I HA 0.201 4.372 4.170 0.001 0.000 0.287 198 I C -0.662 175.314 176.117 -0.235 0.000 1.008 198 I CA -0.689 60.474 61.300 -0.228 0.000 1.104 198 I CB 1.966 39.795 38.000 -0.284 0.000 1.264 198 I HN 0.510 nan 8.210 nan 0.000 0.438 199 D N 6.286 126.538 120.400 -0.248 0.000 2.193 199 D HA 0.364 5.004 4.640 0.001 0.000 0.244 199 D C -0.850 175.285 176.300 -0.274 0.000 1.064 199 D CA -0.165 53.737 54.000 -0.163 0.000 0.845 199 D CB 2.069 42.823 40.800 -0.076 0.000 1.148 199 D HN 0.123 nan 8.370 nan 0.000 0.464 200 F N 0.931 120.878 119.950 -0.005 0.000 2.405 200 F HA 0.309 4.837 4.527 0.000 0.000 0.355 200 F C 1.283 177.075 175.800 -0.014 0.000 1.121 200 F CA -0.609 57.387 58.000 -0.006 0.000 1.112 200 F CB 1.700 40.704 39.000 0.007 0.000 1.126 200 F HN 0.447 nan 8.300 nan 0.000 0.481 201 A N 4.521 127.417 122.820 0.127 0.000 1.930 201 A HA 0.105 4.425 4.320 0.001 0.000 0.215 201 A C 0.906 178.522 177.584 0.054 0.000 1.176 201 A CA 0.732 52.806 52.037 0.060 0.000 0.632 201 A CB -0.025 18.986 19.000 0.018 0.000 0.819 201 A HN 0.775 nan 8.150 nan 0.000 0.445 202 R N -2.588 117.960 120.500 0.080 0.000 2.781 202 R HA 0.725 5.066 4.340 0.001 0.000 0.269 202 R C -0.800 175.528 176.300 0.047 0.000 1.025 202 R CA -0.289 55.827 56.100 0.027 0.000 0.914 202 R CB 1.106 31.376 30.300 -0.051 0.000 1.236 202 R HN 0.171 nan 8.270 nan 0.000 0.465 203 A N 1.854 124.669 122.820 -0.008 0.000 2.327 203 A HA 0.533 4.853 4.320 0.001 0.000 0.283 203 A C -0.106 177.466 177.584 -0.019 0.000 1.127 203 A CA -0.875 51.134 52.037 -0.046 0.000 0.810 203 A CB 0.290 19.240 19.000 -0.084 0.000 1.066 203 A HN 0.593 nan 8.150 nan 0.000 0.492 204 I N 1.465 122.019 120.570 -0.028 0.000 2.428 204 I HA 0.241 4.412 4.170 0.001 0.000 0.289 204 I C 0.460 176.553 176.117 -0.041 0.000 1.019 204 I CA 0.089 61.387 61.300 -0.004 0.000 1.351 204 I CB 1.269 39.275 38.000 0.011 0.000 1.412 204 I HN 0.730 nan 8.210 nan 0.000 0.513 205 E N 3.276 123.462 120.200 -0.024 0.000 2.222 205 E HA 0.203 4.554 4.350 0.001 0.000 0.267 205 E C 0.696 177.269 176.600 -0.045 0.000 0.963 205 E CA -0.723 55.653 56.400 -0.041 0.000 0.837 205 E CB 2.096 31.783 29.700 -0.023 0.000 1.183 205 E HN 0.485 nan 8.360 nan 0.000 0.403 206 I N 1.545 122.084 120.570 -0.052 0.000 2.194 206 I HA -0.118 4.053 4.170 0.001 0.000 0.246 206 I C 1.561 177.653 176.117 -0.042 0.000 1.093 206 I CA 1.747 63.017 61.300 -0.050 0.000 1.355 206 I CB -0.369 37.606 38.000 -0.040 0.000 1.046 206 I HN 0.623 nan 8.210 nan 0.000 0.413 207 G N 1.059 109.845 108.800 -0.024 0.000 3.332 207 G HA2 0.090 4.050 3.960 0.001 0.000 0.242 207 G HA3 0.090 4.050 3.960 0.001 0.000 0.242 207 G C 0.227 175.121 174.900 -0.008 0.000 1.276 207 G CA -0.149 44.946 45.100 -0.008 0.000 0.988 207 G HN 0.456 nan 8.290 nan 0.000 0.517 208 E N -0.643 119.540 120.200 -0.029 0.000 2.359 208 E HA 0.534 4.884 4.350 0.001 0.000 0.266 208 E C -0.495 176.070 176.600 -0.059 0.000 0.920 208 E CA -0.989 55.396 56.400 -0.025 0.000 0.788 208 E CB 2.344 32.041 29.700 -0.005 0.000 1.279 208 E HN 0.260 nan 8.360 nan 0.000 0.438 209 I N -1.414 119.127 120.570 -0.049 0.000 2.607 209 I HA 0.541 4.712 4.170 0.001 0.000 0.305 209 I C -0.048 176.032 176.117 -0.061 0.000 0.995 209 I CA -1.166 60.084 61.300 -0.084 0.000 1.148 209 I CB 1.289 39.251 38.000 -0.064 0.000 1.323 209 I HN 0.202 nan 8.210 nan 0.000 0.461 210 V N 1.359 121.191 119.914 -0.136 0.000 2.617 210 V HA 0.592 4.713 4.120 0.001 0.000 0.298 210 V C -0.336 175.756 176.094 -0.003 0.000 1.048 210 V CA -0.460 61.791 62.300 -0.082 0.000 0.964 210 V CB 1.390 33.075 31.823 -0.229 0.000 1.004 210 V HN 0.993 nan 8.190 nan 0.000 0.466 211 E N 2.375 122.697 120.200 0.203 0.000 2.218 211 E HA 0.708 5.058 4.350 0.001 0.000 0.263 211 E C -0.677 176.213 176.600 0.482 0.000 0.879 211 E CA -0.732 55.856 56.400 0.313 0.000 0.762 211 E CB 1.766 31.622 29.700 0.259 0.000 1.166 211 E HN 1.197 nan 8.360 nan 0.000 0.415 212 A N 4.429 127.557 122.820 0.514 0.000 2.312 212 A HA 0.476 4.796 4.320 0.001 0.000 0.326 212 A C -0.653 177.124 177.584 0.322 0.000 1.172 212 A CA -0.558 51.714 52.037 0.392 0.000 0.821 212 A CB 1.237 20.394 19.000 0.262 0.000 1.166 212 A HN 0.674 nan 8.150 nan 0.000 0.493 213 Q N 0.406 120.388 119.800 0.304 0.000 2.309 213 Q HA 0.589 4.930 4.340 0.001 0.000 0.270 213 Q C -0.946 175.165 176.000 0.185 0.000 1.023 213 Q CA -0.481 55.493 55.803 0.285 0.000 0.758 213 Q CB 2.205 31.214 28.738 0.452 0.000 1.247 213 Q HN 0.899 nan 8.270 nan 0.000 0.455 214 A N 2.828 125.739 122.820 0.151 0.000 2.371 214 A HA 0.792 5.113 4.320 0.001 0.000 0.311 214 A C -1.369 176.306 177.584 0.152 0.000 1.068 214 A CA -0.544 51.549 52.037 0.092 0.000 0.744 214 A CB 0.871 19.885 19.000 0.023 0.000 1.239 214 A HN 0.923 nan 8.150 nan 0.000 0.435 215 H N -1.469 117.617 119.070 0.027 0.000 3.017 215 H HA 0.679 5.235 4.556 0.001 0.000 0.346 215 H C -1.566 173.754 175.328 -0.013 0.000 1.286 215 H CA -1.088 54.972 56.048 0.019 0.000 1.120 215 H CB 0.928 30.710 29.762 0.034 0.000 1.860 215 H HN 0.402 nan 8.280 nan 0.000 0.542 216 V N 2.318 122.198 119.914 -0.057 0.000 2.488 216 V HA 0.051 4.171 4.120 0.001 0.000 0.277 216 V C 0.810 176.834 176.094 -0.115 0.000 1.046 216 V CA 0.214 62.398 62.300 -0.194 0.000 0.986 216 V CB 0.911 32.500 31.823 -0.390 0.000 0.989 216 V HN 0.941 nan 8.190 nan 0.000 0.475 217 E N 2.832 122.933 120.200 -0.164 0.000 2.057 217 E HA 0.044 4.394 4.350 0.001 0.000 0.190 217 E C 0.647 177.223 176.600 -0.039 0.000 0.969 217 E CA 0.486 56.858 56.400 -0.046 0.000 0.812 217 E CB 0.452 30.131 29.700 -0.035 0.000 0.777 217 E HN 0.671 nan 8.360 nan 0.000 0.455 218 R N -0.934 119.517 120.500 -0.081 0.000 2.799 218 R HA 0.671 5.012 4.340 0.001 0.000 0.270 218 R C -1.237 174.999 176.300 -0.108 0.000 1.010 218 R CA -0.892 55.165 56.100 -0.071 0.000 0.916 218 R CB 0.748 31.026 30.300 -0.038 0.000 1.228 218 R HN -0.072 nan 8.270 nan 0.000 0.469 219 V N 1.306 121.175 119.914 -0.075 0.000 2.443 219 V HA 0.738 4.859 4.120 0.001 0.000 0.293 219 V C 0.983 177.069 176.094 -0.014 0.000 1.021 219 V CA 0.060 62.322 62.300 -0.062 0.000 0.848 219 V CB 1.504 33.309 31.823 -0.029 0.000 0.998 219 V HN 1.228 nan 8.190 nan 0.000 0.424 220 G N 3.119 111.913 108.800 -0.010 0.000 2.494 220 G HA2 0.501 4.461 3.960 0.001 0.000 0.270 220 G HA3 0.501 4.461 3.960 0.001 0.000 0.270 220 G C 1.024 175.935 174.900 0.017 0.000 1.423 220 G CA 0.309 45.411 45.100 0.003 0.000 1.055 220 G HN 0.850 nan 8.290 nan 0.000 0.536 221 R N -1.777 118.733 120.500 0.016 0.000 2.062 221 R HA 0.308 4.648 4.340 0.001 0.000 0.226 221 R C 2.761 179.075 176.300 0.024 0.000 1.125 221 R CA 2.389 58.502 56.100 0.021 0.000 0.966 221 R CB -1.499 28.810 30.300 0.016 0.000 0.861 221 R HN 0.963 nan 8.270 nan 0.000 0.433 222 S N -0.015 115.696 115.700 0.019 0.000 2.506 222 S HA 0.303 4.773 4.470 0.001 0.000 0.219 222 S C 1.352 175.963 174.600 0.019 0.000 1.031 222 S CA 0.692 58.904 58.200 0.020 0.000 0.911 222 S CB 0.069 63.279 63.200 0.017 0.000 0.812 222 S HN 0.801 nan 8.310 nan 0.000 0.497 226 I N 3.594 124.161 120.570 -0.005 0.000 2.466 226 I HA 0.470 4.640 4.170 0.001 0.000 0.289 226 I C -0.075 176.006 176.117 -0.060 0.000 1.026 226 I CA -0.175 61.088 61.300 -0.061 0.000 1.078 226 I CB 2.021 40.018 38.000 -0.005 0.000 1.249 226 I HN 0.684 nan 8.210 nan 0.000 0.429 227 Q N 4.430 124.069 119.800 -0.268 0.000 2.256 227 Q HA 0.596 4.936 4.340 0.001 0.000 0.254 227 Q C -1.200 174.670 176.000 -0.217 0.000 0.916 227 Q CA -0.299 55.275 55.803 -0.382 0.000 0.932 227 Q CB 1.137 29.645 28.738 -0.383 0.000 1.207 227 Q HN 0.712 nan 8.270 nan 0.000 0.426 228 T N 4.232 118.702 114.554 -0.140 0.000 2.841 228 T HA 0.464 4.814 4.350 0.001 0.000 0.283 228 T C -0.967 173.673 174.700 -0.101 0.000 1.000 228 T CA -0.809 61.281 62.100 -0.017 0.000 0.977 228 T CB 1.288 70.242 68.868 0.143 0.000 0.979 228 T HN 0.459 nan 8.240 nan 0.000 0.446 229 K N 2.134 122.472 120.400 -0.103 0.000 2.292 229 K HA 0.572 4.893 4.320 0.001 0.000 0.257 229 K C -1.285 175.136 176.600 -0.298 0.000 0.940 229 K CA -0.944 55.154 56.287 -0.315 0.000 0.811 229 K CB 2.230 34.419 32.500 -0.518 0.000 1.120 229 K HN 0.260 nan 8.250 nan 0.000 0.428 230 L N 3.473 124.504 121.223 -0.320 0.000 2.322 230 L HA 0.513 4.854 4.340 0.001 0.000 0.281 230 L C -1.338 175.427 176.870 -0.174 0.000 1.014 230 L CA -0.249 54.543 54.840 -0.079 0.000 0.815 230 L CB 0.764 42.861 42.059 0.064 0.000 1.247 230 L HN 0.569 nan 8.230 nan 0.000 0.421 231 W N 2.743 124.109 121.300 0.109 0.000 2.799 231 W HA 0.622 5.282 4.660 -0.000 0.000 0.349 231 W C -0.331 176.233 176.519 0.074 0.000 1.100 231 W CA -0.684 56.714 57.345 0.089 0.000 1.174 231 W CB 2.303 31.801 29.460 0.064 0.000 1.427 231 W HN 0.570 nan 8.180 nan 0.000 0.547 232 S N 0.302 116.202 115.700 0.334 0.000 2.568 232 S HA 0.657 5.127 4.470 0.001 0.000 0.302 232 S C -0.944 173.744 174.600 0.146 0.000 1.082 232 S CA -0.839 57.477 58.200 0.193 0.000 1.009 232 S CB 2.998 66.295 63.200 0.160 0.000 1.069 232 S HN 0.451 nan 8.310 nan 0.000 0.500 233 E N 1.163 121.404 120.200 0.068 0.000 2.278 233 E HA 0.211 4.562 4.350 0.001 0.000 0.272 233 E C -1.451 175.150 176.600 0.002 0.000 0.890 233 E CA -0.595 55.813 56.400 0.013 0.000 0.770 233 E CB 1.285 30.974 29.700 -0.017 0.000 1.212 233 E HN 0.693 nan 8.360 nan 0.000 0.415 234 N N 5.415 124.113 118.700 -0.005 0.000 2.470 234 N HA 0.056 4.797 4.740 0.001 0.000 0.268 234 N C 1.034 176.537 175.510 -0.012 0.000 1.136 234 N CA 0.117 53.166 53.050 -0.001 0.000 0.961 234 N CB 0.900 39.390 38.487 0.005 0.000 1.067 234 N HN 0.698 nan 8.380 nan 0.000 0.468 235 L N 3.617 124.836 121.223 -0.007 0.000 2.046 235 L HA -0.164 4.176 4.340 0.001 0.000 0.208 235 L C 1.981 178.843 176.870 -0.013 0.000 1.077 235 L CA 1.130 55.961 54.840 -0.014 0.000 0.747 235 L CB -0.037 42.021 42.059 -0.002 0.000 0.896 235 L HN 0.615 nan 8.230 nan 0.000 0.432 236 L N -1.244 119.977 121.223 -0.004 0.000 2.162 236 L HA -0.095 4.245 4.340 0.001 0.000 0.205 236 L C 2.664 179.530 176.870 -0.006 0.000 1.086 236 L CA 1.496 56.333 54.840 -0.005 0.000 0.778 236 L CB -0.654 41.402 42.059 -0.006 0.000 0.928 236 L HN 0.374 nan 8.230 nan 0.000 0.446 237 T N -3.817 110.732 114.554 -0.009 0.000 3.031 237 T HA 0.172 4.523 4.350 0.001 0.000 0.254 237 T C 1.567 176.251 174.700 -0.026 0.000 1.060 237 T CA 0.773 62.865 62.100 -0.013 0.000 1.135 237 T CB 0.510 69.374 68.868 -0.008 0.000 0.896 237 T HN 0.418 nan 8.240 nan 0.000 0.472 238 G N 1.119 109.900 108.800 -0.033 0.000 2.175 238 G HA2 -0.238 3.722 3.960 0.001 0.000 0.244 238 G HA3 -0.238 3.722 3.960 0.001 0.000 0.244 238 G C -0.162 174.693 174.900 -0.074 0.000 0.982 238 G CA 0.192 45.261 45.100 -0.051 0.000 0.641 238 G HN 0.808 nan 8.290 nan 0.000 0.527 239 E N 1.159 121.314 120.200 -0.075 0.000 2.351 239 E HA 0.332 4.682 4.350 0.001 0.000 0.266 239 E C 0.746 177.223 176.600 -0.205 0.000 1.031 239 E CA -0.122 56.195 56.400 -0.138 0.000 0.911 239 E CB 0.240 29.886 29.700 -0.091 0.000 0.986 239 E HN 0.536 nan 8.360 nan 0.000 0.446 240 R N 3.337 123.667 120.500 -0.285 0.000 2.732 240 R HA 0.549 4.889 4.340 0.001 0.000 0.278 240 R C -0.846 175.224 176.300 -0.383 0.000 0.976 240 R CA -0.815 55.159 56.100 -0.211 0.000 0.963 240 R CB 1.442 31.664 30.300 -0.130 0.000 1.150 240 R HN 0.558 nan 8.270 nan 0.000 0.478 241 H N -0.081 119.126 119.070 0.228 0.000 3.038 241 H HA 0.247 4.803 4.556 0.000 0.000 0.362 241 H C -1.058 174.474 175.328 0.341 0.000 1.167 241 H CA -0.939 55.251 56.048 0.237 0.000 1.197 241 H CB 1.983 31.826 29.762 0.134 0.000 1.840 241 H HN 0.442 nan 8.280 nan 0.000 0.540 242 I N 1.560 122.351 120.570 0.367 0.000 2.648 242 I HA 0.032 4.202 4.170 0.001 0.000 0.284 242 I C 0.420 176.529 176.117 -0.012 0.000 1.153 242 I CA 1.035 62.291 61.300 -0.073 0.000 1.426 242 I CB 0.801 38.705 38.000 -0.160 0.000 1.381 242 I HN 0.791 nan 8.210 nan 0.000 0.571 243 T N 5.832 120.329 114.554 -0.096 0.000 3.058 243 T HA 0.613 4.964 4.350 0.001 0.000 0.247 243 T C -0.120 174.558 174.700 -0.037 0.000 0.987 243 T CA 0.393 62.511 62.100 0.029 0.000 1.062 243 T CB 0.274 69.219 68.868 0.129 0.000 1.048 243 T HN 0.751 nan 8.240 nan 0.000 0.468 244 A N 0.570 123.288 122.820 -0.169 0.000 2.605 244 A HA 0.646 4.967 4.320 0.001 0.000 0.294 244 A C -1.197 176.219 177.584 -0.280 0.000 1.062 244 A CA -0.635 51.232 52.037 -0.285 0.000 0.682 244 A CB 1.182 19.889 19.000 -0.489 0.000 1.278 244 A HN 0.048 nan 8.150 nan 0.000 0.410 245 T N 0.641 115.034 114.554 -0.268 0.000 2.861 245 T HA 0.755 5.106 4.350 0.001 0.000 0.287 245 T C 0.119 174.655 174.700 -0.274 0.000 1.003 245 T CA 0.045 61.993 62.100 -0.254 0.000 0.977 245 T CB 1.820 70.570 68.868 -0.197 0.000 0.996 245 T HN 1.477 nan 8.240 nan 0.000 0.448 246 G N 1.020 109.617 108.800 -0.338 0.000 2.605 246 G HA2 0.655 4.615 3.960 0.001 0.000 0.296 246 G HA3 0.655 4.615 3.960 0.001 0.000 0.296 246 G C -1.623 172.831 174.900 -0.744 0.000 1.304 246 G CA -0.635 44.185 45.100 -0.466 0.000 0.941 246 G HN 0.738 nan 8.290 nan 0.000 0.475 247 H N 0.373 119.077 119.070 -0.609 0.000 2.823 247 H HA 0.348 4.904 4.556 0.001 0.000 0.332 247 H C -1.182 173.781 175.328 -0.607 0.000 0.980 247 H CA -0.253 55.535 56.048 -0.433 0.000 1.286 247 H CB 1.643 31.256 29.762 -0.248 0.000 1.541 247 H HN 0.268 nan 8.280 nan 0.000 0.521 248 F N 1.085 121.041 119.950 0.010 0.000 2.443 248 F HA 0.311 4.838 4.527 0.001 0.000 0.335 248 F C 1.101 176.902 175.800 0.000 0.000 1.104 248 F CA -0.509 57.495 58.000 0.007 0.000 1.013 248 F CB 1.677 40.675 39.000 -0.004 0.000 1.136 248 F HN 0.263 nan 8.300 nan 0.000 0.470 252 A N 3.562 126.390 122.820 0.014 0.000 2.425 252 A HA 0.799 5.120 4.320 0.001 0.000 0.249 252 A C -0.446 177.151 177.584 0.022 0.000 1.084 252 A CA -0.143 51.900 52.037 0.011 0.000 0.781 252 A CB 0.857 19.865 19.000 0.014 0.000 1.019 252 A HN 1.054 nan 8.150 nan 0.000 0.490 253 V N 1.303 121.233 119.914 0.026 0.000 2.925 253 V HA 0.607 4.728 4.120 0.001 0.000 0.311 253 V C 0.437 176.551 176.094 0.032 0.000 1.104 253 V CA -0.026 62.296 62.300 0.036 0.000 0.954 253 V CB 1.851 33.707 31.823 0.055 0.000 1.022 253 V HN 1.191 nan 8.190 nan 0.000 0.427 259 P HA 0.578 nan 4.420 nan 0.000 0.264 259 P C 0.082 177.393 177.300 0.019 0.000 1.179 259 P CA 1.195 64.309 63.100 0.022 0.000 0.763 259 P CB 0.962 32.674 31.700 0.020 0.000 0.806 260 A N 1.511 124.342 122.820 0.019 0.000 2.485 260 A HA 0.939 5.259 4.320 0.001 0.000 0.292 260 A C 0.524 178.119 177.584 0.018 0.000 1.147 260 A CA 0.294 52.341 52.037 0.017 0.000 0.750 260 A CB 0.674 19.683 19.000 0.015 0.000 1.331 260 A HN 0.834 nan 8.150 nan 0.000 0.419 261 T N 0.329 114.893 114.554 0.016 0.000 2.761 261 T HA 0.614 4.965 4.350 0.001 0.000 0.296 261 T C 0.573 175.288 174.700 0.025 0.000 0.934 261 T CA 0.391 62.502 62.100 0.019 0.000 1.091 261 T CB -0.877 68.000 68.868 0.015 0.000 0.896 261 T HN 1.996 nan 8.240 nan 0.000 0.515 262 I N 0.000 120.594 120.570 0.040 0.000 2.984 262 I HA 0.000 4.171 4.170 0.001 0.000 0.288 262 I CA 0.000 61.339 61.300 0.064 0.000 1.566 262 I CB 0.000 38.058 38.000 0.096 0.000 1.214 262 I HN 0.000 nan 8.210 nan 0.000 0.494