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 3exe_1_H DATA FIRST_RESID 1 DATA SEQUENCE LQVTVRDAIN QGMDEELERD EKVFLLGEEV AQYDGAYKVS RGLWKKYGDK DATA SEQUENCE RIIDTPISEM GFAGIAVGAA MAGLRPICEF MTFNFSMQAI DQVINSAAKT DATA SEQUENCE YYMSGGLQPV PIVFRGPNGA SAGVAAQHSQ CFAAWYGHCP GLKVVSPWNS DATA SEQUENCE EDAKGLIKSA IRDNNPVVVL ENELMYGVPF EFPPEAQSKD FLIPIGKAKI DATA SEQUENCE ERQGTHITVV SHSRPVGHCL EAAAVLSKEG VECEVINMRT IRPMDMETIE DATA SEQUENCE ASVMKTNHLV TVEGGWPQFG VGAEICARIM EGPAFNFLDA PAVRVTGADV DATA SEQUENCE PMPYAKILED NSIPQVKDII FAIKKTLNI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.905 176.870 0.058 0.000 1.165 1 L CA 0.000 54.866 54.840 0.043 0.000 0.813 1 L CB 0.000 42.079 42.059 0.033 0.000 0.961 2 Q N 0.845 120.653 119.800 0.014 0.000 2.243 2 Q HA 0.801 5.041 4.340 -0.167 0.000 0.252 2 Q C -1.001 174.953 176.000 -0.076 0.000 0.909 2 Q CA -0.578 55.220 55.803 -0.009 0.000 0.922 2 Q CB 2.689 31.405 28.738 -0.036 0.000 1.215 2 Q HN 0.583 nan 8.270 nan 0.000 0.427 3 V N 1.770 121.602 119.914 -0.138 0.000 2.638 3 V HA 0.320 4.340 4.120 -0.167 0.000 0.306 3 V C 0.272 176.251 176.094 -0.193 0.000 1.052 3 V CA -0.868 61.246 62.300 -0.310 0.000 0.885 3 V CB 2.051 33.358 31.823 -0.859 0.000 0.999 3 V HN 0.941 nan 8.190 nan 0.000 0.424 4 T N 1.272 115.740 114.554 -0.144 0.000 2.868 4 T HA 0.346 4.596 4.350 -0.167 0.000 0.292 4 T C 1.212 175.901 174.700 -0.018 0.000 1.028 4 T CA -0.331 61.741 62.100 -0.048 0.000 1.059 4 T CB 1.477 70.327 68.868 -0.030 0.000 0.991 4 T HN 0.232 nan 8.240 nan 0.000 0.531 5 V N 1.861 121.831 119.914 0.093 0.000 2.343 5 V HA -0.160 3.861 4.120 -0.167 0.000 0.247 5 V C 2.997 179.148 176.094 0.095 0.000 1.051 5 V CA 2.303 64.673 62.300 0.116 0.000 1.036 5 V CB -1.084 30.846 31.823 0.178 0.000 0.654 5 V HN 0.996 nan 8.190 nan 0.000 0.451 6 R N 0.471 121.022 120.500 0.084 0.000 2.083 6 R HA -0.227 4.013 4.340 -0.167 0.000 0.237 6 R C 1.851 178.099 176.300 -0.086 0.000 1.137 6 R CA 2.415 58.465 56.100 -0.084 0.000 0.951 6 R CB -0.533 29.683 30.300 -0.140 0.000 0.851 6 R HN 0.455 nan 8.270 nan 0.000 0.434 7 D N 0.404 120.755 120.400 -0.082 0.000 2.219 7 D HA -0.052 4.488 4.640 -0.167 0.000 0.205 7 D C 1.735 177.962 176.300 -0.122 0.000 0.970 7 D CA 1.361 55.298 54.000 -0.105 0.000 0.851 7 D CB -0.108 40.612 40.800 -0.133 0.000 0.943 7 D HN 0.461 nan 8.370 nan 0.000 0.488 8 A N 0.497 123.234 122.820 -0.139 0.000 1.897 8 A HA -0.067 4.153 4.320 -0.167 0.000 0.215 8 A C 2.289 179.905 177.584 0.053 0.000 1.181 8 A CA 0.614 52.599 52.037 -0.086 0.000 0.620 8 A CB -0.549 18.426 19.000 -0.043 0.000 0.821 8 A HN 0.161 nan 8.150 nan 0.000 0.443 9 I N 0.089 120.683 120.570 0.040 0.000 2.179 9 I HA -0.269 3.801 4.170 -0.167 0.000 0.242 9 I C 2.527 178.662 176.117 0.029 0.000 1.088 9 I CA 1.443 62.774 61.300 0.052 0.000 1.357 9 I CB -0.467 37.560 38.000 0.045 0.000 1.051 9 I HN 0.458 nan 8.210 nan 0.000 0.409 10 N N 0.918 119.616 118.700 -0.003 0.000 2.069 10 N HA -0.246 4.394 4.740 -0.167 0.000 0.191 10 N C 1.910 177.440 175.510 0.035 0.000 1.031 10 N CA 1.764 54.817 53.050 0.005 0.000 0.852 10 N CB -0.025 38.453 38.487 -0.016 0.000 1.018 10 N HN 0.476 nan 8.380 nan 0.000 0.423 11 Q N -0.304 119.518 119.800 0.037 0.000 2.050 11 Q HA -0.088 4.152 4.340 -0.167 0.000 0.202 11 Q C 2.158 178.213 176.000 0.092 0.000 0.980 11 Q CA 1.561 57.405 55.803 0.068 0.000 0.840 11 Q CB -0.429 28.361 28.738 0.086 0.000 0.898 11 Q HN 0.465 nan 8.270 nan 0.000 0.424 12 G N 0.845 109.707 108.800 0.104 0.000 2.459 12 G HA2 -0.279 3.581 3.960 -0.167 0.000 0.217 12 G HA3 -0.279 3.581 3.960 -0.167 0.000 0.217 12 G C 1.407 176.339 174.900 0.054 0.000 1.183 12 G CA 1.017 46.176 45.100 0.099 0.000 0.776 12 G HN 0.182 nan 8.290 nan 0.000 0.552 13 M N 0.194 119.815 119.600 0.035 0.000 2.086 13 M HA -0.064 4.316 4.480 -0.167 0.000 0.261 13 M C 2.290 178.591 176.300 0.001 0.000 1.067 13 M CA 1.719 57.018 55.300 -0.001 0.000 1.116 13 M CB -0.497 32.098 32.600 -0.009 0.000 1.348 13 M HN 0.168 nan 8.290 nan 0.000 0.407 14 D N 0.673 121.108 120.400 0.060 0.000 2.127 14 D HA -0.200 4.340 4.640 -0.167 0.000 0.190 14 D C 1.692 178.063 176.300 0.119 0.000 1.000 14 D CA 1.824 55.906 54.000 0.136 0.000 0.839 14 D CB -0.079 40.806 40.800 0.143 0.000 0.955 14 D HN 0.399 nan 8.370 nan 0.000 0.446 15 E N -0.327 119.927 120.200 0.090 0.000 2.110 15 E HA -0.158 4.092 4.350 -0.167 0.000 0.193 15 E C 2.130 178.756 176.600 0.044 0.000 0.988 15 E CA 0.931 57.379 56.400 0.080 0.000 0.804 15 E CB 0.022 29.770 29.700 0.081 0.000 0.745 15 E HN 0.308 nan 8.360 nan 0.000 0.458 16 E N 0.553 120.760 120.200 0.013 0.000 2.106 16 E HA -0.129 4.121 4.350 -0.167 0.000 0.192 16 E C 2.197 178.760 176.600 -0.062 0.000 0.984 16 E CA 0.661 57.048 56.400 -0.022 0.000 0.806 16 E CB -0.136 29.542 29.700 -0.036 0.000 0.750 16 E HN 0.299 nan 8.360 nan 0.000 0.458 17 L N 0.686 121.831 121.223 -0.129 0.000 2.056 17 L HA -0.155 4.085 4.340 -0.167 0.000 0.207 17 L C 2.572 179.342 176.870 -0.167 0.000 1.078 17 L CA 1.244 55.908 54.840 -0.294 0.000 0.749 17 L CB -0.273 41.337 42.059 -0.747 0.000 0.901 17 L HN 0.111 nan 8.230 nan 0.000 0.433 18 E N 0.194 120.408 120.200 0.022 0.000 2.085 18 E HA -0.292 3.958 4.350 -0.167 0.000 0.194 18 E C 2.360 179.006 176.600 0.078 0.000 0.994 18 E CA 1.286 57.786 56.400 0.167 0.000 0.801 18 E CB 0.031 29.849 29.700 0.196 0.000 0.743 18 E HN 0.277 nan 8.360 nan 0.000 0.453 19 R N 0.065 120.589 120.500 0.039 0.000 2.115 19 R HA -0.100 4.140 4.340 -0.167 0.000 0.230 19 R C -0.148 176.160 176.300 0.013 0.000 1.111 19 R CA 1.413 57.528 56.100 0.025 0.000 0.976 19 R CB 0.279 30.590 30.300 0.018 0.000 0.870 19 R HN -0.027 nan 8.270 nan 0.000 0.445 20 D N 0.258 120.657 120.400 -0.003 0.000 2.476 20 D HA -0.011 4.529 4.640 -0.167 0.000 0.251 20 D C 0.171 176.468 176.300 -0.005 0.000 1.291 20 D CA -0.383 53.615 54.000 -0.003 0.000 0.939 20 D CB 1.493 42.286 40.800 -0.012 0.000 1.221 20 D HN 0.331 nan 8.370 nan 0.000 0.567 21 E N 2.581 122.787 120.200 0.010 0.000 2.331 21 E HA -0.200 4.050 4.350 -0.167 0.000 0.199 21 E C 0.599 177.215 176.600 0.027 0.000 1.008 21 E CA 0.916 57.326 56.400 0.016 0.000 0.843 21 E CB 0.109 29.823 29.700 0.023 0.000 0.761 21 E HN 0.333 nan 8.360 nan 0.000 0.507 22 K N 0.793 121.213 120.400 0.033 0.000 2.366 22 K HA 0.080 4.300 4.320 -0.167 0.000 0.198 22 K C 0.294 176.971 176.600 0.128 0.000 1.044 22 K CA 0.201 56.531 56.287 0.070 0.000 0.973 22 K CB 0.429 32.958 32.500 0.049 0.000 0.767 22 K HN -0.017 nan 8.250 nan 0.000 0.475 23 V N 3.317 123.261 119.914 0.051 0.000 2.572 23 V HA 0.067 4.087 4.120 -0.167 0.000 0.291 23 V C -0.187 175.965 176.094 0.097 0.000 1.039 23 V CA 0.098 62.402 62.300 0.007 0.000 1.055 23 V CB -0.305 31.470 31.823 -0.080 0.000 0.969 23 V HN 0.130 nan 8.190 nan 0.000 0.482 24 F N 4.283 124.167 119.950 -0.110 0.000 2.662 24 F HA 0.867 5.294 4.527 -0.166 0.000 0.312 24 F C -1.382 174.358 175.800 -0.100 0.000 1.113 24 F CA -1.747 56.191 58.000 -0.104 0.000 0.951 24 F CB 1.713 40.673 39.000 -0.067 0.000 1.344 24 F HN 0.348 nan 8.300 nan 0.000 0.462 25 L N 3.885 125.104 121.223 -0.006 0.000 2.362 25 L HA 0.852 5.092 4.340 -0.167 0.000 0.275 25 L C -1.510 175.359 176.870 -0.002 0.000 0.998 25 L CA -0.900 53.871 54.840 -0.116 0.000 0.820 25 L CB 1.793 43.818 42.059 -0.057 0.000 1.270 25 L HN 0.940 nan 8.230 nan 0.000 0.415 26 L N 2.898 124.057 121.223 -0.107 0.000 2.434 26 L HA 1.161 5.401 4.340 -0.167 0.000 0.260 26 L C -0.409 176.302 176.870 -0.265 0.000 0.983 26 L CA -0.028 54.755 54.840 -0.096 0.000 0.820 26 L CB 2.133 44.213 42.059 0.035 0.000 1.361 26 L HN 0.882 nan 8.230 nan 0.000 0.410 27 G N 1.189 109.747 108.800 -0.404 0.000 2.341 27 G HA2 0.186 4.047 3.960 -0.167 0.000 0.293 27 G HA3 0.186 4.047 3.960 -0.167 0.000 0.293 27 G C -1.864 172.754 174.900 -0.469 0.000 1.298 27 G CA -0.941 43.776 45.100 -0.637 0.000 0.868 27 G HN 0.786 nan 8.290 nan 0.000 0.540 28 E N 1.256 121.233 120.200 -0.371 0.000 2.290 28 E HA 0.414 4.664 4.350 -0.167 0.000 0.277 28 E C -0.104 176.395 176.600 -0.169 0.000 1.035 28 E CA 0.074 56.342 56.400 -0.220 0.000 0.873 28 E CB 0.646 30.284 29.700 -0.103 0.000 1.029 28 E HN 0.461 nan 8.360 nan 0.000 0.419 29 E N 0.549 120.636 120.200 -0.188 0.000 3.286 29 E HA -0.218 4.032 4.350 -0.167 0.000 0.292 29 E C 1.010 177.584 176.600 -0.043 0.000 0.928 29 E CA 0.977 57.280 56.400 -0.162 0.000 0.982 29 E CB -2.299 27.189 29.700 -0.352 0.000 1.500 29 E HN 0.514 nan 8.360 nan 0.000 0.441 30 V N -3.222 116.648 119.914 -0.073 0.000 2.719 30 V HA 0.145 4.165 4.120 -0.167 0.000 0.252 30 V C 1.920 178.016 176.094 0.002 0.000 1.065 30 V CA 1.722 64.007 62.300 -0.024 0.000 1.086 30 V CB -0.255 31.541 31.823 -0.046 0.000 0.700 30 V HN 0.344 nan 8.190 nan 0.000 0.467 31 A N 0.450 123.225 122.820 -0.075 0.000 2.353 31 A HA 0.098 4.318 4.320 -0.167 0.000 0.218 31 A C 2.134 179.562 177.584 -0.260 0.000 1.760 31 A CA 0.981 52.928 52.037 -0.149 0.000 0.638 31 A CB -0.574 18.166 19.000 -0.433 0.000 1.280 31 A HN 0.465 nan 8.150 nan 0.000 0.511 32 Q N -1.860 117.589 119.800 -0.586 0.000 2.230 32 Q HA -0.099 4.141 4.340 -0.167 0.000 0.202 32 Q C 1.640 177.547 176.000 -0.155 0.000 0.963 32 Q CA 1.304 56.762 55.803 -0.574 0.000 0.866 32 Q CB -0.145 28.170 28.738 -0.706 0.000 0.931 32 Q HN 0.729 nan 8.270 nan 0.000 0.452 33 Y N 1.308 121.488 120.300 -0.200 0.000 2.561 33 Y HA -0.122 4.328 4.550 -0.167 0.000 0.291 33 Y C 0.033 175.893 175.900 -0.066 0.000 1.141 33 Y CA 0.829 58.860 58.100 -0.116 0.000 1.303 33 Y CB 0.384 38.774 38.460 -0.117 0.000 1.015 33 Y HN 0.122 nan 8.280 nan 0.000 0.547 34 D N -0.169 120.249 120.400 0.030 0.000 3.076 34 D HA -0.145 4.395 4.640 -0.167 0.000 0.218 34 D C 0.392 176.724 176.300 0.053 0.000 1.156 34 D CA 1.578 55.596 54.000 0.030 0.000 0.921 34 D CB -1.399 39.383 40.800 -0.029 0.000 1.113 34 D HN 0.642 nan 8.370 nan 0.000 0.418 35 G N -1.244 107.630 108.800 0.124 0.000 2.911 35 G HA2 0.260 4.120 3.960 -0.167 0.000 0.686 35 G HA3 0.260 4.120 3.960 -0.167 0.000 0.686 35 G C 0.891 175.906 174.900 0.192 0.000 1.136 35 G CA 0.193 45.364 45.100 0.118 0.000 0.764 35 G HN 0.712 nan 8.290 nan 0.000 0.626 36 A N 1.368 124.250 122.820 0.104 0.000 1.978 36 A HA 0.166 4.386 4.320 -0.167 0.000 0.220 36 A C 1.375 178.804 177.584 -0.257 0.000 1.170 36 A CA 2.394 54.389 52.037 -0.069 0.000 0.636 36 A CB -0.200 18.654 19.000 -0.244 0.000 0.810 36 A HN 1.348 nan 8.150 nan 0.000 0.448 37 Y N -1.820 118.567 120.300 0.145 0.000 2.715 37 Y HA 0.278 4.729 4.550 -0.166 0.000 0.255 37 Y C 0.491 176.371 175.900 -0.033 0.000 1.139 37 Y CA -0.700 57.467 58.100 0.112 0.000 1.151 37 Y CB 0.763 39.368 38.460 0.242 0.000 1.201 37 Y HN 0.140 nan 8.280 nan 0.000 0.556 38 K N -1.589 118.850 120.400 0.066 0.000 3.407 38 K HA -0.202 4.019 4.320 -0.167 0.000 0.312 38 K C 1.044 177.608 176.600 -0.061 0.000 1.302 38 K CA 0.879 57.164 56.287 -0.003 0.000 0.931 38 K CB -2.196 30.298 32.500 -0.009 0.000 1.257 38 K HN 0.359 nan 8.250 nan 0.000 0.454 39 V N 0.776 120.619 119.914 -0.118 0.000 2.407 39 V HA -0.201 3.819 4.120 -0.167 0.000 0.248 39 V C 1.973 178.029 176.094 -0.064 0.000 1.055 39 V CA 2.390 64.583 62.300 -0.179 0.000 1.049 39 V CB -0.366 31.283 31.823 -0.290 0.000 0.662 39 V HN 0.560 nan 8.190 nan 0.000 0.455 40 S N -0.204 115.488 115.700 -0.013 0.000 2.679 40 S HA 0.120 4.490 4.470 -0.167 0.000 0.233 40 S C 0.838 175.470 174.600 0.054 0.000 0.951 40 S CA -0.417 57.800 58.200 0.028 0.000 0.973 40 S CB -0.480 62.745 63.200 0.041 0.000 0.778 40 S HN 0.580 nan 8.310 nan 0.000 0.477 41 R N 1.129 121.645 120.500 0.028 0.000 2.538 41 R HA 0.303 4.544 4.340 -0.167 0.000 0.282 41 R C 1.328 177.663 176.300 0.058 0.000 1.009 41 R CA 1.382 57.503 56.100 0.035 0.000 1.063 41 R CB -0.432 29.870 30.300 0.003 0.000 0.945 41 R HN 0.540 nan 8.270 nan 0.000 0.414 42 G N 3.371 112.222 108.800 0.085 0.000 2.205 42 G HA2 -0.271 3.589 3.960 -0.167 0.000 0.261 42 G HA3 -0.271 3.589 3.960 -0.167 0.000 0.261 42 G C 0.449 175.414 174.900 0.107 0.000 0.980 42 G CA 0.174 45.321 45.100 0.078 0.000 0.632 42 G HN 0.501 nan 8.290 nan 0.000 0.533 43 L N -0.865 120.458 121.223 0.166 0.000 2.072 43 L HA 0.232 4.472 4.340 -0.167 0.000 0.205 43 L C 2.355 179.406 176.870 0.300 0.000 1.079 43 L CA 2.098 57.090 54.840 0.252 0.000 0.752 43 L CB -1.325 40.880 42.059 0.242 0.000 0.906 43 L HN 0.572 nan 8.230 nan 0.000 0.436 44 W N 1.118 122.479 121.300 0.101 0.000 2.358 44 W HA -0.232 4.328 4.660 -0.167 0.000 0.303 44 W C 2.660 179.206 176.519 0.045 0.000 1.208 44 W CA 2.112 59.506 57.345 0.083 0.000 1.274 44 W CB -0.101 29.389 29.460 0.051 0.000 1.138 44 W HN 0.095 nan 8.180 nan 0.000 0.515 45 K N 0.922 121.288 120.400 -0.058 0.000 2.097 45 K HA -0.269 3.951 4.320 -0.167 0.000 0.206 45 K C 2.179 178.591 176.600 -0.314 0.000 1.049 45 K CA 1.937 58.036 56.287 -0.314 0.000 0.933 45 K CB -0.416 32.032 32.500 -0.085 0.000 0.717 45 K HN 0.223 nan 8.250 nan 0.000 0.442 46 K N -0.846 119.419 120.400 -0.226 0.000 2.116 46 K HA -0.114 4.107 4.320 -0.167 0.000 0.203 46 K C 1.255 177.553 176.600 -0.504 0.000 1.052 46 K CA 1.160 57.211 56.287 -0.394 0.000 0.952 46 K CB 0.043 32.238 32.500 -0.508 0.000 0.729 46 K HN 0.156 nan 8.250 nan 0.000 0.446 47 Y N -0.249 119.984 120.300 -0.111 0.000 2.462 47 Y HA 0.287 4.737 4.550 -0.166 0.000 0.253 47 Y C 0.981 176.813 175.900 -0.113 0.000 1.095 47 Y CA 0.359 58.414 58.100 -0.075 0.000 1.283 47 Y CB 0.986 39.444 38.460 -0.003 0.000 1.138 47 Y HN 0.305 nan 8.280 nan 0.000 0.522 48 G N 0.574 109.295 108.800 -0.132 0.000 2.760 48 G HA2 -0.278 3.582 3.960 -0.167 0.000 0.246 48 G HA3 -0.278 3.582 3.960 -0.167 0.000 0.246 48 G C -0.016 174.946 174.900 0.102 0.000 1.359 48 G CA -0.069 44.894 45.100 -0.228 0.000 0.861 48 G HN 0.158 nan 8.290 nan 0.000 0.541 49 D N -0.173 120.349 120.400 0.204 0.000 2.218 49 D HA -0.068 4.472 4.640 -0.167 0.000 0.204 49 D C 2.226 178.620 176.300 0.156 0.000 0.976 49 D CA 1.510 55.693 54.000 0.305 0.000 0.853 49 D CB 0.011 40.948 40.800 0.229 0.000 0.939 49 D HN 0.570 nan 8.370 nan 0.000 0.481 50 K N 0.263 120.717 120.400 0.090 0.000 2.217 50 K HA -0.045 4.175 4.320 -0.167 0.000 0.202 50 K C 1.461 178.068 176.600 0.011 0.000 1.051 50 K CA 0.689 56.987 56.287 0.017 0.000 0.952 50 K CB 0.361 32.860 32.500 -0.002 0.000 0.736 50 K HN -0.052 nan 8.250 nan 0.000 0.453 51 R N -0.038 120.520 120.500 0.098 0.000 2.279 51 R HA 0.233 4.473 4.340 -0.167 0.000 0.195 51 R C 0.209 176.624 176.300 0.192 0.000 0.905 51 R CA 0.120 56.297 56.100 0.129 0.000 1.044 51 R CB 0.898 31.255 30.300 0.095 0.000 1.056 51 R HN 0.113 nan 8.270 nan 0.000 0.535 52 I N 2.498 123.204 120.570 0.226 0.000 2.476 52 I HA 0.399 4.470 4.170 -0.167 0.000 0.281 52 I C -0.540 175.699 176.117 0.202 0.000 1.040 52 I CA -0.658 60.780 61.300 0.230 0.000 1.094 52 I CB 1.496 39.679 38.000 0.306 0.000 1.219 52 I HN -0.111 nan 8.210 nan 0.000 0.450 53 I N 4.572 125.209 120.570 0.111 0.000 2.390 53 I HA 0.257 4.327 4.170 -0.167 0.000 0.283 53 I C -0.168 175.912 176.117 -0.062 0.000 1.016 53 I CA -0.612 60.714 61.300 0.044 0.000 1.151 53 I CB 1.511 39.555 38.000 0.074 0.000 1.293 53 I HN 0.327 nan 8.210 nan 0.000 0.458 54 D N 4.913 125.247 120.400 -0.111 0.000 2.425 54 D HA 0.149 4.689 4.640 -0.167 0.000 0.247 54 D C 0.392 176.594 176.300 -0.163 0.000 1.147 54 D CA 0.523 54.423 54.000 -0.166 0.000 0.879 54 D CB 1.233 41.917 40.800 -0.193 0.000 1.179 54 D HN 0.562 nan 8.370 nan 0.000 0.456 55 T N -0.279 114.134 114.554 -0.235 0.000 2.940 55 T HA 0.672 4.922 4.350 -0.167 0.000 0.288 55 T C -2.526 172.101 174.700 -0.123 0.000 1.033 55 T CA -2.005 59.968 62.100 -0.212 0.000 1.033 55 T CB 1.692 70.268 68.868 -0.486 0.000 1.079 55 T HN -0.050 nan 8.240 nan 0.000 0.496 56 P HA 0.251 nan 4.420 nan 0.000 0.271 56 P C -0.341 177.023 177.300 0.107 0.000 1.238 56 P CA -0.461 62.656 63.100 0.027 0.000 0.794 56 P CB 0.202 31.939 31.700 0.060 0.000 0.959 57 I N 0.635 121.257 120.570 0.086 0.000 2.227 57 I HA 0.092 4.162 4.170 -0.167 0.000 0.297 57 I C -0.034 176.167 176.117 0.139 0.000 1.173 57 I CA 0.676 62.051 61.300 0.125 0.000 1.356 57 I CB -0.675 37.332 38.000 0.011 0.000 1.485 57 I HN 0.107 nan 8.210 nan 0.000 0.604 58 S N 2.992 118.844 115.700 0.254 0.000 2.512 58 S HA 0.162 4.532 4.470 -0.167 0.000 0.161 58 S C 0.727 175.263 174.600 -0.107 0.000 1.383 58 S CA -0.566 57.701 58.200 0.111 0.000 1.248 58 S CB 0.547 63.838 63.200 0.151 0.000 1.488 58 S HN 0.452 nan 8.310 nan 0.000 0.382 59 E N 1.631 121.679 120.200 -0.253 0.000 2.065 59 E HA -0.214 4.037 4.350 -0.167 0.000 0.201 59 E C 1.863 178.158 176.600 -0.508 0.000 1.016 59 E CA 1.621 57.622 56.400 -0.665 0.000 0.818 59 E CB -0.166 29.404 29.700 -0.216 0.000 0.749 59 E HN 0.631 nan 8.360 nan 0.000 0.453 60 M N -0.214 119.254 119.600 -0.220 0.000 2.099 60 M HA -0.008 4.372 4.480 -0.167 0.000 0.262 60 M C 2.060 178.310 176.300 -0.083 0.000 1.067 60 M CA 2.155 57.387 55.300 -0.114 0.000 1.124 60 M CB -0.717 31.849 32.600 -0.055 0.000 1.353 60 M HN 0.136 nan 8.290 nan 0.000 0.410 61 G N 0.363 109.125 108.800 -0.063 0.000 2.553 61 G HA2 -0.310 3.550 3.960 -0.167 0.000 0.218 61 G HA3 -0.310 3.550 3.960 -0.167 0.000 0.218 61 G C 1.259 176.208 174.900 0.081 0.000 1.195 61 G CA 1.499 46.611 45.100 0.021 0.000 0.779 61 G HN 0.696 nan 8.290 nan 0.000 0.577 62 F N 1.202 121.211 119.950 0.099 0.000 2.325 62 F HA 0.450 4.877 4.527 -0.167 0.000 0.299 62 F C 2.581 178.452 175.800 0.118 0.000 1.090 62 F CA 0.473 58.530 58.000 0.095 0.000 1.392 62 F CB -0.730 38.310 39.000 0.066 0.000 1.053 62 F HN 0.225 nan 8.300 nan 0.000 0.521 63 A N 1.413 124.244 122.820 0.018 0.000 1.929 63 A HA 0.142 4.362 4.320 -0.167 0.000 0.216 63 A C 2.479 180.204 177.584 0.234 0.000 1.176 63 A CA 1.342 53.512 52.037 0.221 0.000 0.628 63 A CB -1.656 17.506 19.000 0.270 0.000 0.816 63 A HN 0.499 nan 8.150 nan 0.000 0.444 64 G N 0.048 108.935 108.800 0.145 0.000 2.418 64 G HA2 -0.177 3.683 3.960 -0.167 0.000 0.217 64 G HA3 -0.177 3.683 3.960 -0.167 0.000 0.217 64 G C 1.523 176.511 174.900 0.146 0.000 1.158 64 G CA 1.064 46.245 45.100 0.136 0.000 0.771 64 G HN 0.450 nan 8.290 nan 0.000 0.545 65 I N 1.332 121.998 120.570 0.159 0.000 2.208 65 I HA -0.214 3.856 4.170 -0.167 0.000 0.245 65 I C 3.261 179.491 176.117 0.188 0.000 1.097 65 I CA 0.985 62.383 61.300 0.164 0.000 1.363 65 I CB -0.128 37.980 38.000 0.180 0.000 1.051 65 I HN 0.263 nan 8.210 nan 0.000 0.413 66 A N 0.148 123.089 122.820 0.202 0.000 1.898 66 A HA -0.135 4.085 4.320 -0.167 0.000 0.216 66 A C 2.393 180.032 177.584 0.092 0.000 1.181 66 A CA 1.530 53.653 52.037 0.143 0.000 0.620 66 A CB -0.843 18.175 19.000 0.030 0.000 0.819 66 A HN 0.243 nan 8.150 nan 0.000 0.442 67 V N -0.162 119.827 119.914 0.124 0.000 2.427 67 V HA -0.149 3.871 4.120 -0.167 0.000 0.248 67 V C 2.773 178.930 176.094 0.103 0.000 1.051 67 V CA 1.887 64.256 62.300 0.116 0.000 1.048 67 V CB -1.278 30.657 31.823 0.186 0.000 0.666 67 V HN 0.610 nan 8.190 nan 0.000 0.456 68 G N -0.461 108.407 108.800 0.113 0.000 2.402 68 G HA2 -0.165 3.695 3.960 -0.167 0.000 0.216 68 G HA3 -0.165 3.695 3.960 -0.167 0.000 0.216 68 G C 1.775 176.733 174.900 0.098 0.000 1.162 68 G CA 0.942 46.100 45.100 0.096 0.000 0.777 68 G HN 0.586 nan 8.290 nan 0.000 0.539 69 A N 1.271 124.170 122.820 0.132 0.000 1.902 69 A HA 0.229 4.449 4.320 -0.167 0.000 0.217 69 A C 2.812 180.477 177.584 0.136 0.000 1.181 69 A CA 2.286 54.419 52.037 0.159 0.000 0.623 69 A CB -0.792 18.402 19.000 0.324 0.000 0.818 69 A HN 0.772 nan 8.150 nan 0.000 0.443 70 A N -0.527 122.351 122.820 0.098 0.000 1.902 70 A HA -0.135 4.085 4.320 -0.167 0.000 0.217 70 A C 2.245 179.860 177.584 0.051 0.000 1.181 70 A CA 1.803 53.867 52.037 0.046 0.000 0.623 70 A CB -0.564 18.427 19.000 -0.015 0.000 0.818 70 A HN 0.540 nan 8.150 nan 0.000 0.443 71 M N -0.590 119.048 119.600 0.063 0.000 2.159 71 M HA -0.156 4.224 4.480 -0.167 0.000 0.263 71 M C 2.220 178.554 176.300 0.057 0.000 1.063 71 M CA 1.454 56.792 55.300 0.065 0.000 1.110 71 M CB -0.345 32.297 32.600 0.070 0.000 1.374 71 M HN 0.464 nan 8.290 nan 0.000 0.411 72 A N -0.594 122.260 122.820 0.058 0.000 2.238 72 A HA 0.363 4.583 4.320 -0.167 0.000 0.208 72 A C 1.666 179.276 177.584 0.044 0.000 1.177 72 A CA 0.960 53.026 52.037 0.048 0.000 0.804 72 A CB -0.507 18.520 19.000 0.045 0.000 0.823 72 A HN 0.659 nan 8.150 nan 0.000 0.482 73 G N -1.734 107.095 108.800 0.049 0.000 2.255 73 G HA2 -0.150 3.710 3.960 -0.167 0.000 0.196 73 G HA3 -0.150 3.710 3.960 -0.167 0.000 0.196 73 G C 0.210 175.141 174.900 0.051 0.000 0.998 73 G CA 0.017 45.142 45.100 0.041 0.000 0.656 73 G HN 0.324 nan 8.290 nan 0.000 0.490 74 L N -0.207 121.068 121.223 0.086 0.000 2.490 74 L HA 0.657 4.897 4.340 -0.167 0.000 0.245 74 L C 1.066 177.994 176.870 0.097 0.000 1.185 74 L CA -0.661 54.264 54.840 0.142 0.000 0.813 74 L CB 0.482 42.714 42.059 0.288 0.000 1.233 74 L HN 0.055 nan 8.230 nan 0.000 0.489 75 R N 1.062 121.611 120.500 0.082 0.000 2.629 75 R HA 0.289 4.529 4.340 -0.167 0.000 0.277 75 R C -2.558 173.583 176.300 -0.266 0.000 1.637 75 R CA -1.481 54.573 56.100 -0.076 0.000 1.663 75 R CB 0.772 31.036 30.300 -0.059 0.000 1.228 75 R HN 0.327 nan 8.270 nan 0.000 0.632 76 P HA 0.195 nan 4.420 nan 0.000 0.278 76 P C -0.302 176.617 177.300 -0.635 0.000 1.238 76 P CA -0.194 62.324 63.100 -0.970 0.000 0.794 76 P CB 1.293 32.425 31.700 -0.946 0.000 0.955 77 I N 2.039 122.235 120.570 -0.623 0.000 2.359 77 I HA 0.211 4.281 4.170 -0.167 0.000 0.284 77 I C 0.448 176.327 176.117 -0.396 0.000 1.018 77 I CA -0.691 60.363 61.300 -0.410 0.000 1.173 77 I CB 0.980 38.819 38.000 -0.269 0.000 1.326 77 I HN 0.271 nan 8.210 nan 0.000 0.462 78 C N 6.922 125.983 119.300 -0.399 0.000 2.246 78 C HA 0.273 4.633 4.460 -0.167 0.000 0.329 78 C C 0.462 175.262 174.990 -0.316 0.000 1.221 78 C CA -0.317 58.513 59.018 -0.313 0.000 1.697 78 C CB -0.310 27.263 27.740 -0.278 0.000 2.312 78 C HN 0.816 nan 8.230 nan 0.000 0.509 79 E N 4.703 124.750 120.200 -0.255 0.000 2.200 79 E HA 0.388 4.638 4.350 -0.167 0.000 0.283 79 E C -1.187 175.277 176.600 -0.226 0.000 1.015 79 E CA -0.373 55.905 56.400 -0.203 0.000 0.819 79 E CB 0.583 30.234 29.700 -0.082 0.000 1.081 79 E HN 0.647 nan 8.360 nan 0.000 0.397 80 F N 3.975 123.917 119.950 -0.013 0.000 2.404 80 F HA 0.220 4.647 4.527 -0.167 0.000 0.339 80 F C 1.383 177.197 175.800 0.024 0.000 1.105 80 F CA -0.584 57.405 58.000 -0.017 0.000 1.087 80 F CB 1.131 39.890 39.000 -0.401 0.000 1.143 80 F HN 0.586 nan 8.300 nan 0.000 0.491 81 M N 0.927 120.789 119.600 0.437 0.000 2.108 81 M HA -0.118 4.262 4.480 -0.167 0.000 0.261 81 M C 0.426 176.926 176.300 0.333 0.000 1.066 81 M CA 1.826 57.388 55.300 0.436 0.000 1.107 81 M CB 0.004 32.941 32.600 0.561 0.000 1.356 81 M HN 0.785 nan 8.290 nan 0.000 0.406 82 T N -4.498 110.026 114.554 -0.050 0.000 2.864 82 T HA 0.316 4.567 4.350 -0.167 0.000 0.299 82 T C 0.081 174.515 174.700 -0.444 0.000 1.166 82 T CA -0.867 61.070 62.100 -0.272 0.000 1.007 82 T CB 0.581 69.162 68.868 -0.477 0.000 1.219 82 T HN 0.120 nan 8.240 nan 0.000 0.506 83 F N 1.272 121.090 119.950 -0.221 0.000 2.451 83 F HA 0.003 4.432 4.527 -0.164 0.000 0.299 83 F C 2.442 177.774 175.800 -0.780 0.000 1.101 83 F CA 0.722 58.482 58.000 -0.399 0.000 1.436 83 F CB -0.392 38.471 39.000 -0.227 0.000 1.074 83 F HN 0.574 nan 8.300 nan 0.000 0.553 84 N N 0.220 118.685 118.700 -0.391 0.000 2.132 84 N HA -0.228 4.412 4.740 -0.167 0.000 0.191 84 N C 1.493 176.824 175.510 -0.300 0.000 1.015 84 N CA 1.581 54.454 53.050 -0.294 0.000 0.864 84 N CB -0.573 37.689 38.487 -0.375 0.000 1.006 84 N HN 0.262 nan 8.380 nan 0.000 0.430 85 F N 1.027 120.825 119.950 -0.253 0.000 2.710 85 F HA 0.099 4.526 4.527 -0.165 0.000 0.298 85 F C 2.500 178.004 175.800 -0.492 0.000 1.137 85 F CA -0.093 57.760 58.000 -0.246 0.000 1.444 85 F CB -1.130 37.821 39.000 -0.081 0.000 1.111 85 F HN -0.006 nan 8.300 nan 0.000 0.580 86 S N -0.230 115.001 115.700 -0.782 0.000 2.469 86 S HA -0.204 4.166 4.470 -0.167 0.000 0.238 86 S C 1.896 176.150 174.600 -0.577 0.000 0.998 86 S CA 0.733 58.173 58.200 -1.265 0.000 0.957 86 S CB -0.657 61.744 63.200 -1.332 0.000 0.764 86 S HN 0.408 nan 8.310 nan 0.000 0.514 87 M N 0.936 120.321 119.600 -0.358 0.000 2.213 87 M HA -0.118 4.262 4.480 -0.167 0.000 0.263 87 M C 2.584 178.839 176.300 -0.075 0.000 1.062 87 M CA 1.474 56.712 55.300 -0.102 0.000 1.105 87 M CB -0.467 32.160 32.600 0.046 0.000 1.385 87 M HN 0.488 nan 8.290 nan 0.000 0.417 88 Q N -0.524 119.212 119.800 -0.106 0.000 2.170 88 Q HA -0.099 4.141 4.340 -0.167 0.000 0.203 88 Q C 1.645 177.587 176.000 -0.097 0.000 0.976 88 Q CA 1.500 57.258 55.803 -0.076 0.000 0.858 88 Q CB -0.058 28.639 28.738 -0.069 0.000 0.907 88 Q HN 0.541 nan 8.270 nan 0.000 0.433 89 A N 0.017 122.738 122.820 -0.165 0.000 2.348 89 A HA 0.140 4.360 4.320 -0.167 0.000 0.224 89 A C 1.591 179.113 177.584 -0.103 0.000 1.227 89 A CA -0.294 51.671 52.037 -0.120 0.000 0.885 89 A CB -0.113 18.840 19.000 -0.079 0.000 0.933 89 A HN 0.330 nan 8.150 nan 0.000 0.506 90 I N -0.241 120.267 120.570 -0.104 0.000 2.493 90 I HA -0.228 3.842 4.170 -0.167 0.000 0.254 90 I C 1.881 177.991 176.117 -0.012 0.000 1.160 90 I CA 1.880 63.156 61.300 -0.040 0.000 1.445 90 I CB 0.014 38.011 38.000 -0.005 0.000 1.086 90 I HN 0.492 nan 8.210 nan 0.000 0.433 91 D N -0.059 120.331 120.400 -0.017 0.000 2.149 91 D HA -0.259 4.281 4.640 -0.167 0.000 0.198 91 D C 2.157 178.472 176.300 0.025 0.000 0.990 91 D CA 1.269 55.268 54.000 -0.000 0.000 0.839 91 D CB 0.165 40.964 40.800 -0.003 0.000 0.948 91 D HN 0.310 nan 8.370 nan 0.000 0.460 92 Q N -0.021 119.798 119.800 0.031 0.000 2.084 92 Q HA -0.103 4.137 4.340 -0.167 0.000 0.202 92 Q C 2.571 178.629 176.000 0.096 0.000 0.978 92 Q CA 0.906 56.755 55.803 0.077 0.000 0.844 92 Q CB -0.420 28.384 28.738 0.109 0.000 0.898 92 Q HN 0.341 nan 8.270 nan 0.000 0.426 93 V N 1.237 121.150 119.914 -0.002 0.000 2.295 93 V HA -0.235 3.785 4.120 -0.167 0.000 0.246 93 V C 2.298 178.450 176.094 0.097 0.000 1.049 93 V CA 1.378 63.640 62.300 -0.063 0.000 1.024 93 V CB -0.447 31.221 31.823 -0.259 0.000 0.648 93 V HN 0.228 nan 8.190 nan 0.000 0.447 94 I N 0.182 120.803 120.570 0.086 0.000 2.296 94 I HA -0.043 4.027 4.170 -0.167 0.000 0.242 94 I C 2.153 178.313 176.117 0.072 0.000 1.087 94 I CA 1.381 62.732 61.300 0.086 0.000 1.393 94 I CB -1.423 36.604 38.000 0.045 0.000 1.093 94 I HN 0.320 nan 8.210 nan 0.000 0.421 95 N N 0.303 119.037 118.700 0.057 0.000 2.368 95 N HA -0.011 4.630 4.740 -0.167 0.000 0.176 95 N C 1.934 177.489 175.510 0.075 0.000 1.021 95 N CA 0.840 53.922 53.050 0.054 0.000 0.888 95 N CB 0.185 38.691 38.487 0.033 0.000 0.995 95 N HN 0.163 nan 8.380 nan 0.000 0.437 96 S N 0.141 115.896 115.700 0.092 0.000 2.421 96 S HA 0.205 4.575 4.470 -0.167 0.000 0.224 96 S C 1.855 176.536 174.600 0.135 0.000 1.035 96 S CA 0.645 58.910 58.200 0.108 0.000 0.953 96 S CB 0.284 63.551 63.200 0.112 0.000 0.810 96 S HN 0.418 nan 8.310 nan 0.000 0.497 97 A N 1.554 124.475 122.820 0.169 0.000 1.884 97 A HA 0.589 4.809 4.320 -0.167 0.000 0.212 97 A C 2.267 179.954 177.584 0.171 0.000 1.265 97 A CA 0.915 53.070 52.037 0.197 0.000 0.626 97 A CB -1.289 17.903 19.000 0.320 0.000 0.943 97 A HN 0.423 nan 8.150 nan 0.000 0.466 98 A N -0.001 122.917 122.820 0.164 0.000 1.940 98 A HA -0.147 4.074 4.320 -0.167 0.000 0.219 98 A C 2.006 179.665 177.584 0.125 0.000 1.176 98 A CA 1.930 54.050 52.037 0.138 0.000 0.631 98 A CB -0.396 18.676 19.000 0.120 0.000 0.814 98 A HN 0.503 nan 8.150 nan 0.000 0.446 99 K N -1.192 119.278 120.400 0.116 0.000 2.393 99 K HA 0.070 4.290 4.320 -0.167 0.000 0.193 99 K C 1.607 178.310 176.600 0.173 0.000 1.026 99 K CA 0.770 57.127 56.287 0.117 0.000 1.064 99 K CB 0.106 32.652 32.500 0.078 0.000 0.833 99 K HN 0.395 nan 8.250 nan 0.000 0.521 100 T N 0.455 115.110 114.554 0.169 0.000 2.777 100 T HA -0.165 4.085 4.350 -0.167 0.000 0.266 100 T C 1.384 176.196 174.700 0.186 0.000 1.040 100 T CA 1.004 63.200 62.100 0.160 0.000 1.141 100 T CB -0.304 68.649 68.868 0.142 0.000 0.868 100 T HN 0.231 nan 8.240 nan 0.000 0.444 101 Y N 0.574 120.933 120.300 0.099 0.000 2.165 101 Y HA -0.213 4.237 4.550 -0.167 0.000 0.286 101 Y C 2.174 178.134 175.900 0.099 0.000 1.155 101 Y CA 1.025 59.175 58.100 0.083 0.000 1.164 101 Y CB -0.484 38.024 38.460 0.080 0.000 0.978 101 Y HN 0.322 nan 8.280 nan 0.000 0.513 102 Y N -0.462 119.868 120.300 0.049 0.000 2.220 102 Y HA -0.229 4.222 4.550 -0.165 0.000 0.291 102 Y C 2.333 178.201 175.900 -0.053 0.000 1.129 102 Y CA 1.942 60.027 58.100 -0.025 0.000 1.161 102 Y CB -0.289 38.192 38.460 0.034 0.000 0.997 102 Y HN 0.072 nan 8.280 nan 0.000 0.522 103 M N -0.527 119.167 119.600 0.157 0.000 2.213 103 M HA -0.167 4.213 4.480 -0.167 0.000 0.263 103 M C 2.092 178.355 176.300 -0.062 0.000 1.062 103 M CA 1.834 57.169 55.300 0.057 0.000 1.105 103 M CB -0.410 32.248 32.600 0.097 0.000 1.385 103 M HN 0.416 nan 8.290 nan 0.000 0.417 104 S N -0.265 115.389 115.700 -0.078 0.000 2.603 104 S HA 0.166 4.536 4.470 -0.167 0.000 0.220 104 S C 1.363 175.842 174.600 -0.201 0.000 0.967 104 S CA 0.330 58.464 58.200 -0.110 0.000 0.920 104 S CB -0.690 62.470 63.200 -0.066 0.000 0.773 104 S HN 0.671 nan 8.310 nan 0.000 0.529 105 G N 0.862 109.485 108.800 -0.294 0.000 2.323 105 G HA2 0.082 3.942 3.960 -0.167 0.000 0.292 105 G HA3 0.082 3.942 3.960 -0.167 0.000 0.292 105 G C 0.983 175.642 174.900 -0.402 0.000 1.040 105 G CA 0.215 45.111 45.100 -0.339 0.000 0.942 105 G HN 1.872 nan 8.290 nan 0.000 0.506 106 G N -2.213 106.169 108.800 -0.696 0.000 2.143 106 G HA2 -0.173 3.687 3.960 -0.167 0.000 0.248 106 G HA3 -0.173 3.687 3.960 -0.167 0.000 0.248 106 G C 1.020 175.622 174.900 -0.497 0.000 0.991 106 G CA 0.769 45.171 45.100 -1.164 0.000 0.689 106 G HN 1.357 nan 8.290 nan 0.000 0.522 107 L N -0.614 120.445 121.223 -0.272 0.000 2.202 107 L HA 0.404 4.644 4.340 -0.167 0.000 0.205 107 L C 1.400 178.306 176.870 0.060 0.000 1.083 107 L CA 1.976 56.779 54.840 -0.060 0.000 0.790 107 L CB 0.280 42.309 42.059 -0.051 0.000 0.942 107 L HN 0.340 nan 8.230 nan 0.000 0.452 108 Q N 0.950 120.807 119.800 0.096 0.000 2.413 108 Q HA 0.359 4.599 4.340 -0.167 0.000 0.258 108 Q C -2.603 173.597 176.000 0.334 0.000 1.037 108 Q CA -2.559 53.348 55.803 0.174 0.000 0.764 108 Q CB 1.335 30.134 28.738 0.103 0.000 1.217 108 Q HN -0.015 nan 8.270 nan 0.000 0.490 109 P HA 0.285 nan 4.420 nan 0.000 0.281 109 P C -0.966 176.377 177.300 0.072 0.000 1.264 109 P CA -0.572 62.609 63.100 0.135 0.000 0.824 109 P CB 1.457 33.136 31.700 -0.036 0.000 1.092 110 V N 2.097 122.025 119.914 0.024 0.000 2.454 110 V HA 0.219 4.239 4.120 -0.167 0.000 0.267 110 V C -2.232 173.849 176.094 -0.023 0.000 0.993 110 V CA -1.353 60.965 62.300 0.031 0.000 0.836 110 V CB 1.443 33.313 31.823 0.077 0.000 1.055 110 V HN 0.503 nan 8.190 nan 0.000 0.452 111 P HA 0.305 nan 4.420 nan 0.000 0.231 111 P C -0.296 176.923 177.300 -0.136 0.000 1.811 111 P CA 0.211 63.261 63.100 -0.083 0.000 1.051 111 P CB 0.871 32.530 31.700 -0.069 0.000 1.951 112 I N 1.823 122.282 120.570 -0.185 0.000 2.493 112 I HA 0.383 4.453 4.170 -0.167 0.000 0.298 112 I C -0.885 174.990 176.117 -0.403 0.000 0.998 112 I CA -1.189 59.894 61.300 -0.362 0.000 1.137 112 I CB 2.185 39.893 38.000 -0.486 0.000 1.310 112 I HN -0.177 nan 8.210 nan 0.000 0.445 113 V N 7.191 126.833 119.914 -0.453 0.000 2.459 113 V HA 0.413 4.433 4.120 -0.167 0.000 0.295 113 V C -0.757 175.051 176.094 -0.477 0.000 1.029 113 V CA -0.431 61.661 62.300 -0.347 0.000 0.874 113 V CB 1.339 33.047 31.823 -0.192 0.000 0.985 113 V HN 0.442 nan 8.190 nan 0.000 0.438 114 F N 4.719 124.658 119.950 -0.017 0.000 2.427 114 F HA 0.806 5.233 4.527 -0.167 0.000 0.346 114 F C 0.510 176.402 175.800 0.153 0.000 1.120 114 F CA -0.611 57.387 58.000 -0.003 0.000 1.033 114 F CB 1.439 40.541 39.000 0.170 0.000 1.126 114 F HN 0.542 nan 8.300 nan 0.000 0.462 115 R N 1.396 122.036 120.500 0.233 0.000 2.799 115 R HA 0.994 5.234 4.340 -0.167 0.000 0.270 115 R C -0.783 175.648 176.300 0.219 0.000 1.010 115 R CA -1.314 54.972 56.100 0.311 0.000 0.916 115 R CB 2.242 32.642 30.300 0.166 0.000 1.228 115 R HN 0.901 nan 8.270 nan 0.000 0.469 116 G N 0.406 109.437 108.800 0.384 0.000 2.352 116 G HA2 0.243 4.103 3.960 -0.167 0.000 0.302 116 G HA3 0.243 4.103 3.960 -0.167 0.000 0.302 116 G C -3.233 171.922 174.900 0.424 0.000 1.370 116 G CA -1.063 44.209 45.100 0.286 0.000 0.918 116 G HN 0.480 nan 8.290 nan 0.000 0.610 117 P HA 0.352 nan 4.420 nan 0.000 0.275 117 P C -0.671 176.766 177.300 0.229 0.000 1.228 117 P CA -0.217 62.953 63.100 0.116 0.000 0.786 117 P CB 1.486 33.079 31.700 -0.178 0.000 0.927 118 N N 0.275 119.056 118.700 0.134 0.000 2.229 118 N HA 0.589 5.230 4.740 -0.167 0.000 0.298 118 N C -0.089 175.433 175.510 0.020 0.000 1.114 118 N CA 0.414 53.559 53.050 0.159 0.000 0.776 118 N CB 1.606 40.148 38.487 0.090 0.000 1.501 118 N HN 0.734 nan 8.380 nan 0.000 0.474 119 G N 0.872 109.667 108.800 -0.008 0.000 2.542 119 G HA2 0.167 4.027 3.960 -0.167 0.000 0.235 119 G HA3 0.167 4.027 3.960 -0.167 0.000 0.235 119 G C -0.358 174.479 174.900 -0.105 0.000 1.286 119 G CA -0.228 44.800 45.100 -0.120 0.000 0.904 119 G HN 1.085 nan 8.290 nan 0.000 0.577 120 A N -0.598 122.156 122.820 -0.111 0.000 2.351 120 A HA 0.835 5.055 4.320 -0.167 0.000 0.257 120 A C 0.813 178.370 177.584 -0.045 0.000 1.087 120 A CA 1.444 53.438 52.037 -0.071 0.000 0.798 120 A CB 1.201 20.162 19.000 -0.066 0.000 1.033 120 A HN 2.083 nan 8.150 nan 0.000 0.488 121 S N -0.846 114.848 115.700 -0.011 0.000 3.137 121 S HA 0.764 5.134 4.470 -0.167 0.000 0.292 121 S C -0.467 174.146 174.600 0.021 0.000 1.041 121 S CA 0.186 58.387 58.200 0.001 0.000 0.956 121 S CB 1.102 64.322 63.200 0.033 0.000 1.360 121 S HN 1.750 nan 8.310 nan 0.000 0.690 122 A N -0.007 122.837 122.820 0.040 0.000 2.328 122 A HA 0.614 4.835 4.320 -0.167 0.000 0.318 122 A C 0.661 178.281 177.584 0.059 0.000 1.347 122 A CA 0.085 52.143 52.037 0.035 0.000 0.842 122 A CB -0.494 18.526 19.000 0.033 0.000 1.148 122 A HN 1.875 nan 8.150 nan 0.000 0.499 123 G N 1.003 109.836 108.800 0.055 0.000 2.132 123 G HA2 -0.168 3.692 3.960 -0.167 0.000 0.234 123 G HA3 -0.168 3.692 3.960 -0.167 0.000 0.234 123 G C 0.801 175.853 174.900 0.253 0.000 0.989 123 G CA 0.781 45.949 45.100 0.113 0.000 0.676 123 G HN 2.004 nan 8.290 nan 0.000 0.522 124 V N -3.176 116.837 119.914 0.164 0.000 3.608 124 V HA 0.647 4.667 4.120 -0.167 0.000 0.269 124 V C 1.563 177.739 176.094 0.137 0.000 1.245 124 V CA 0.949 63.321 62.300 0.120 0.000 1.138 124 V CB -0.505 31.385 31.823 0.113 0.000 0.841 124 V HN 2.487 nan 8.190 nan 0.000 0.451 125 A N 0.449 123.383 122.820 0.189 0.000 6.365 125 A HA 0.044 4.264 4.320 -0.167 0.000 0.240 125 A C 1.591 179.293 177.584 0.196 0.000 2.238 125 A CA 1.164 53.317 52.037 0.195 0.000 0.699 125 A CB -2.030 17.075 19.000 0.175 0.000 0.959 125 A HN 1.875 nan 8.150 nan 0.000 0.362 126 A N -2.013 120.920 122.820 0.189 0.000 1.898 126 A HA -0.029 4.191 4.320 -0.167 0.000 0.216 126 A C 1.833 179.536 177.584 0.198 0.000 1.181 126 A CA 2.178 54.327 52.037 0.187 0.000 0.620 126 A CB -0.548 18.554 19.000 0.170 0.000 0.819 126 A HN 0.815 nan 8.150 nan 0.000 0.442 127 Q N -1.528 118.421 119.800 0.248 0.000 2.488 127 Q HA -0.082 4.158 4.340 -0.167 0.000 0.211 127 Q C 0.301 176.347 176.000 0.076 0.000 0.967 127 Q CA 0.888 56.810 55.803 0.198 0.000 0.926 127 Q CB 0.016 28.887 28.738 0.222 0.000 0.992 127 Q HN 0.889 nan 8.270 nan 0.000 0.506 128 H N -2.596 116.537 119.070 0.106 0.000 3.078 128 H HA 0.259 4.715 4.556 -0.167 0.000 0.263 128 H C 0.480 175.817 175.328 0.015 0.000 1.177 128 H CA -0.108 55.984 56.048 0.074 0.000 1.128 128 H CB 1.135 30.976 29.762 0.132 0.000 1.623 128 H HN -0.043 nan 8.280 nan 0.000 0.592 129 S N -0.234 115.509 115.700 0.072 0.000 2.629 129 S HA 0.049 4.419 4.470 -0.167 0.000 0.236 129 S C 0.593 175.073 174.600 -0.201 0.000 1.010 129 S CA -0.350 57.835 58.200 -0.025 0.000 0.981 129 S CB 0.688 63.889 63.200 0.001 0.000 0.919 129 S HN 0.397 nan 8.310 nan 0.000 0.514 130 Q N 1.607 121.251 119.800 -0.260 0.000 2.313 130 Q HA 0.237 4.477 4.340 -0.167 0.000 0.266 130 Q C -0.538 175.061 176.000 -0.669 0.000 0.989 130 Q CA -0.076 55.319 55.803 -0.680 0.000 0.890 130 Q CB 0.606 28.869 28.738 -0.792 0.000 1.200 130 Q HN 0.407 nan 8.270 nan 0.000 0.396 131 C N 5.187 123.961 119.300 -0.878 0.000 2.369 131 C HA 0.425 4.785 4.460 -0.167 0.000 0.358 131 C C 0.132 174.625 174.990 -0.829 0.000 1.274 131 C CA -0.541 58.139 59.018 -0.563 0.000 1.935 131 C CB -0.710 26.795 27.740 -0.393 0.000 2.431 131 C HN 0.998 nan 8.230 nan 0.000 0.545 132 F N 4.047 123.839 119.950 -0.264 0.000 2.639 132 F HA 0.283 4.711 4.527 -0.166 0.000 0.302 132 F C 1.943 177.725 175.800 -0.031 0.000 1.097 132 F CA 0.463 58.334 58.000 -0.215 0.000 1.294 132 F CB -0.316 38.648 39.000 -0.059 0.000 1.027 132 F HN 0.777 nan 8.300 nan 0.000 0.550 133 A N 0.736 123.578 122.820 0.036 0.000 1.859 133 A HA -0.178 4.042 4.320 -0.167 0.000 0.217 133 A C 2.482 180.114 177.584 0.080 0.000 1.198 133 A CA 2.232 54.283 52.037 0.025 0.000 0.629 133 A CB -1.116 17.813 19.000 -0.118 0.000 0.830 133 A HN 0.319 nan 8.150 nan 0.000 0.446 134 A N -2.050 120.816 122.820 0.076 0.000 1.930 134 A HA -0.089 4.131 4.320 -0.167 0.000 0.217 134 A C 1.917 179.655 177.584 0.258 0.000 1.175 134 A CA 1.454 53.580 52.037 0.147 0.000 0.627 134 A CB -0.797 18.296 19.000 0.155 0.000 0.815 134 A HN 0.701 nan 8.150 nan 0.000 0.443 135 W N -0.802 120.475 121.300 -0.040 0.000 2.317 135 W HA -0.166 4.392 4.660 -0.169 0.000 0.318 135 W C 2.167 178.631 176.519 -0.092 0.000 1.227 135 W CA 1.570 58.847 57.345 -0.113 0.000 1.269 135 W CB -1.261 28.089 29.460 -0.184 0.000 1.155 135 W HN 0.495 nan 8.180 nan 0.000 0.484 136 Y N -0.636 119.857 120.300 0.321 0.000 2.337 136 Y HA 0.035 4.485 4.550 -0.167 0.000 0.293 136 Y C 2.608 178.584 175.900 0.127 0.000 1.123 136 Y CA 1.415 59.622 58.100 0.178 0.000 1.201 136 Y CB -1.250 37.269 38.460 0.099 0.000 1.011 136 Y HN -0.060 nan 8.280 nan 0.000 0.545 137 G N -1.464 107.490 108.800 0.257 0.000 2.462 137 G HA2 -0.334 3.526 3.960 -0.167 0.000 0.220 137 G HA3 -0.334 3.526 3.960 -0.167 0.000 0.220 137 G C 1.351 176.347 174.900 0.160 0.000 1.121 137 G CA 1.209 46.405 45.100 0.160 0.000 0.758 137 G HN 0.468 nan 8.290 nan 0.000 0.559 138 H N -0.556 118.556 119.070 0.070 0.000 2.495 138 H HA 0.086 4.541 4.556 -0.168 0.000 0.287 138 H C 0.410 175.742 175.328 0.006 0.000 1.033 138 H CA 0.052 56.115 56.048 0.025 0.000 1.307 138 H CB -0.235 29.522 29.762 -0.009 0.000 1.401 138 H HN 0.210 nan 8.280 nan 0.000 0.555 139 C N 3.765 123.081 119.300 0.026 0.000 2.246 139 C HA 0.322 4.682 4.460 -0.167 0.000 0.329 139 C C -2.165 172.807 174.990 -0.031 0.000 1.221 139 C CA -1.701 57.297 59.018 -0.033 0.000 1.697 139 C CB 0.659 28.441 27.740 0.069 0.000 2.312 139 C HN 0.395 nan 8.230 nan 0.000 0.509 140 P HA 0.260 nan 4.420 nan 0.000 0.267 140 P C 0.977 178.260 177.300 -0.027 0.000 1.200 140 P CA 1.571 64.625 63.100 -0.076 0.000 0.772 140 P CB 0.402 32.014 31.700 -0.147 0.000 0.855 141 G N 1.030 109.834 108.800 0.007 0.000 2.213 141 G HA2 -0.201 3.659 3.960 -0.167 0.000 0.236 141 G HA3 -0.201 3.659 3.960 -0.167 0.000 0.236 141 G C -0.132 174.812 174.900 0.072 0.000 0.991 141 G CA -0.356 44.777 45.100 0.055 0.000 0.629 141 G HN 0.453 nan 8.290 nan 0.000 0.517 142 L N 0.394 121.659 121.223 0.070 0.000 2.344 142 L HA 0.644 4.884 4.340 -0.167 0.000 0.272 142 L C 0.350 177.257 176.870 0.061 0.000 1.035 142 L CA -0.864 54.029 54.840 0.089 0.000 0.807 142 L CB 1.571 43.705 42.059 0.125 0.000 1.237 142 L HN 0.032 nan 8.230 nan 0.000 0.442 143 K N 1.490 121.923 120.400 0.054 0.000 2.259 143 K HA 0.703 4.923 4.320 -0.167 0.000 0.252 143 K C -1.459 175.162 176.600 0.034 0.000 0.936 143 K CA -0.729 55.578 56.287 0.034 0.000 0.810 143 K CB 2.674 35.183 32.500 0.014 0.000 1.143 143 K HN 0.190 nan 8.250 nan 0.000 0.427 144 V N 2.626 122.553 119.914 0.022 0.000 2.569 144 V HA 0.408 4.429 4.120 -0.167 0.000 0.301 144 V C -0.564 175.524 176.094 -0.011 0.000 1.044 144 V CA -0.905 61.399 62.300 0.007 0.000 0.874 144 V CB 1.602 33.447 31.823 0.038 0.000 1.002 144 V HN 0.655 nan 8.190 nan 0.000 0.424 145 V N 1.308 121.214 119.914 -0.015 0.000 3.102 145 V HA 0.954 4.974 4.120 -0.167 0.000 0.312 145 V C -0.371 175.728 176.094 0.009 0.000 1.135 145 V CA -0.668 61.631 62.300 -0.002 0.000 1.022 145 V CB 2.337 34.167 31.823 0.011 0.000 1.056 145 V HN 0.837 nan 8.190 nan 0.000 0.436 146 S N 3.285 119.014 115.700 0.048 0.000 2.385 146 S HA 0.538 4.909 4.470 -0.167 0.000 0.191 146 S C -2.831 171.857 174.600 0.147 0.000 1.196 146 S CA -0.714 57.550 58.200 0.107 0.000 1.178 146 S CB 1.190 64.491 63.200 0.168 0.000 1.258 146 S HN 0.910 nan 8.310 nan 0.000 0.430 147 P HA 0.212 nan 4.420 nan 0.000 0.274 147 P C -0.090 177.319 177.300 0.181 0.000 1.231 147 P CA -0.340 62.837 63.100 0.129 0.000 0.790 147 P CB 0.781 32.538 31.700 0.095 0.000 0.951 148 W N 4.391 125.678 121.300 -0.022 0.000 2.924 148 W HA 0.037 4.600 4.660 -0.162 0.000 0.273 148 W C 0.410 176.862 176.519 -0.112 0.000 1.046 148 W CA 1.113 58.423 57.345 -0.057 0.000 1.788 148 W CB -0.692 28.727 29.460 -0.069 0.000 1.127 148 W HN 0.371 nan 8.180 nan 0.000 0.571 149 N N -0.245 117.969 118.700 -0.809 0.000 2.604 149 N HA 0.186 4.826 4.740 -0.167 0.000 0.297 149 N C 0.674 175.775 175.510 -0.682 0.000 1.266 149 N CA 0.297 52.424 53.050 -1.539 0.000 0.961 149 N CB 0.741 37.560 38.487 -2.780 0.000 1.166 149 N HN -0.032 nan 8.380 nan 0.000 0.601 150 S N -0.342 114.994 115.700 -0.606 0.000 2.368 150 S HA -0.098 4.272 4.470 -0.167 0.000 0.224 150 S C 1.390 176.112 174.600 0.204 0.000 1.029 150 S CA 0.949 59.133 58.200 -0.026 0.000 0.988 150 S CB -0.392 62.883 63.200 0.124 0.000 0.838 150 S HN 0.618 nan 8.310 nan 0.000 0.462 151 E N 0.963 121.239 120.200 0.126 0.000 2.038 151 E HA -0.199 4.051 4.350 -0.167 0.000 0.195 151 E C 1.727 178.472 176.600 0.241 0.000 1.000 151 E CA 1.417 57.914 56.400 0.162 0.000 0.803 151 E CB -0.244 29.464 29.700 0.013 0.000 0.750 151 E HN 0.337 nan 8.360 nan 0.000 0.448 152 D N 0.242 120.685 120.400 0.073 0.000 2.154 152 D HA -0.232 4.308 4.640 -0.167 0.000 0.190 152 D C 1.790 178.147 176.300 0.095 0.000 1.003 152 D CA 1.727 55.771 54.000 0.073 0.000 0.849 152 D CB -0.384 40.438 40.800 0.038 0.000 0.942 152 D HN 0.236 nan 8.370 nan 0.000 0.446 153 A N 0.330 123.206 122.820 0.095 0.000 1.872 153 A HA -0.170 4.050 4.320 -0.167 0.000 0.214 153 A C 2.075 179.749 177.584 0.149 0.000 1.187 153 A CA 1.786 53.891 52.037 0.113 0.000 0.614 153 A CB -0.433 18.631 19.000 0.107 0.000 0.826 153 A HN 0.180 nan 8.150 nan 0.000 0.442 154 K N -0.660 119.883 120.400 0.237 0.000 2.002 154 K HA -0.100 4.120 4.320 -0.167 0.000 0.209 154 K C 2.081 178.812 176.600 0.219 0.000 1.048 154 K CA 1.447 57.907 56.287 0.289 0.000 0.930 154 K CB -0.612 32.183 32.500 0.492 0.000 0.714 154 K HN 0.359 nan 8.250 nan 0.000 0.438 155 G N 1.177 110.102 108.800 0.210 0.000 2.442 155 G HA2 -0.232 3.628 3.960 -0.167 0.000 0.219 155 G HA3 -0.232 3.628 3.960 -0.167 0.000 0.219 155 G C 1.471 176.275 174.900 -0.160 0.000 1.141 155 G CA 0.896 45.841 45.100 -0.259 0.000 0.763 155 G HN 0.241 nan 8.290 nan 0.000 0.554 156 L N -0.166 121.031 121.223 -0.044 0.000 2.209 156 L HA 0.133 4.373 4.340 -0.167 0.000 0.207 156 L C 2.614 179.478 176.870 -0.010 0.000 1.094 156 L CA -0.087 54.735 54.840 -0.030 0.000 0.790 156 L CB -0.202 41.862 42.059 0.007 0.000 0.932 156 L HN 0.080 nan 8.230 nan 0.000 0.447 157 I N 0.645 121.227 120.570 0.021 0.000 2.252 157 I HA -0.246 3.824 4.170 -0.167 0.000 0.245 157 I C 2.350 178.464 176.117 -0.005 0.000 1.102 157 I CA 1.665 62.978 61.300 0.022 0.000 1.385 157 I CB -0.446 37.584 38.000 0.051 0.000 1.064 157 I HN 0.227 nan 8.210 nan 0.000 0.414 158 K N -0.175 120.222 120.400 -0.005 0.000 2.057 158 K HA -0.102 4.118 4.320 -0.167 0.000 0.206 158 K C 2.186 178.754 176.600 -0.053 0.000 1.050 158 K CA 1.615 57.888 56.287 -0.023 0.000 0.935 158 K CB -0.178 32.318 32.500 -0.008 0.000 0.715 158 K HN 0.152 nan 8.250 nan 0.000 0.439 159 S N 0.887 116.542 115.700 -0.076 0.000 2.382 159 S HA -0.148 4.222 4.470 -0.167 0.000 0.228 159 S C 2.112 176.677 174.600 -0.059 0.000 1.027 159 S CA 1.214 59.368 58.200 -0.077 0.000 0.991 159 S CB -0.231 62.913 63.200 -0.093 0.000 0.823 159 S HN 0.438 nan 8.310 nan 0.000 0.469 160 A N 1.454 124.245 122.820 -0.048 0.000 1.877 160 A HA -0.055 4.165 4.320 -0.167 0.000 0.216 160 A C 2.062 179.607 177.584 -0.064 0.000 1.186 160 A CA 1.277 53.287 52.037 -0.046 0.000 0.620 160 A CB -0.716 18.267 19.000 -0.029 0.000 0.822 160 A HN 0.487 nan 8.150 nan 0.000 0.443 161 I N -0.822 119.709 120.570 -0.066 0.000 2.286 161 I HA -0.243 3.827 4.170 -0.167 0.000 0.248 161 I C 2.622 178.696 176.117 -0.072 0.000 1.115 161 I CA 1.172 62.423 61.300 -0.081 0.000 1.392 161 I CB -0.272 37.684 38.000 -0.075 0.000 1.065 161 I HN 0.276 nan 8.210 nan 0.000 0.418 162 R N 0.229 120.693 120.500 -0.060 0.000 2.189 162 R HA -0.044 4.196 4.340 -0.167 0.000 0.218 162 R C 0.820 177.085 176.300 -0.058 0.000 1.074 162 R CA 0.342 56.409 56.100 -0.054 0.000 0.991 162 R CB -0.394 29.877 30.300 -0.048 0.000 0.883 162 R HN 0.401 nan 8.270 nan 0.000 0.457 163 D N 0.825 121.187 120.400 -0.062 0.000 2.382 163 D HA -0.031 4.509 4.640 -0.167 0.000 0.240 163 D C 0.141 176.396 176.300 -0.076 0.000 1.146 163 D CA 0.236 54.197 54.000 -0.065 0.000 0.897 163 D CB 0.689 41.453 40.800 -0.059 0.000 1.197 163 D HN -0.023 nan 8.370 nan 0.000 0.432 164 N N 2.228 120.874 118.700 -0.089 0.000 2.276 164 N HA 0.080 4.720 4.740 -0.167 0.000 0.212 164 N C -0.663 174.773 175.510 -0.123 0.000 1.127 164 N CA -0.011 52.976 53.050 -0.105 0.000 0.834 164 N CB 0.229 38.644 38.487 -0.120 0.000 1.014 164 N HN 0.383 nan 8.380 nan 0.000 0.491 165 N N 0.223 118.864 118.700 -0.098 0.000 2.509 165 N HA 0.396 5.037 4.740 -0.167 0.000 0.280 165 N C -2.953 172.538 175.510 -0.031 0.000 1.306 165 N CA -1.295 51.711 53.050 -0.074 0.000 0.782 165 N CB 1.836 40.278 38.487 -0.076 0.000 1.493 165 N HN -0.189 nan 8.380 nan 0.000 0.498 166 P HA 0.128 nan 4.420 nan 0.000 0.267 166 P C -0.753 176.594 177.300 0.077 0.000 1.209 166 P CA 0.052 63.196 63.100 0.073 0.000 0.763 166 P CB 0.532 32.351 31.700 0.198 0.000 0.816 167 V N 5.212 125.160 119.914 0.055 0.000 2.483 167 V HA 0.232 4.252 4.120 -0.167 0.000 0.297 167 V C 0.099 176.261 176.094 0.113 0.000 1.027 167 V CA -0.780 61.552 62.300 0.053 0.000 0.855 167 V CB 2.257 34.081 31.823 0.002 0.000 0.995 167 V HN 0.192 nan 8.190 nan 0.000 0.424 168 V N 5.679 125.649 119.914 0.093 0.000 2.432 168 V HA 0.365 4.385 4.120 -0.167 0.000 0.275 168 V C -0.037 176.070 176.094 0.021 0.000 1.043 168 V CA -0.357 61.980 62.300 0.062 0.000 0.925 168 V CB 1.742 33.439 31.823 -0.210 0.000 0.985 168 V HN 0.633 nan 8.190 nan 0.000 0.466 169 V N 7.116 127.097 119.914 0.112 0.000 2.304 169 V HA 0.367 4.387 4.120 -0.167 0.000 0.278 169 V C -0.082 176.079 176.094 0.113 0.000 1.018 169 V CA -0.412 61.946 62.300 0.096 0.000 0.814 169 V CB 1.228 33.126 31.823 0.126 0.000 1.021 169 V HN 0.641 nan 8.190 nan 0.000 0.440 170 L N 5.396 126.599 121.223 -0.034 0.000 2.312 170 L HA 0.405 4.645 4.340 -0.167 0.000 0.287 170 L C 0.777 177.694 176.870 0.077 0.000 1.091 170 L CA 0.022 54.809 54.840 -0.088 0.000 0.846 170 L CB 0.263 42.211 42.059 -0.184 0.000 1.219 170 L HN 0.640 nan 8.230 nan 0.000 0.439 171 E N 2.492 122.793 120.200 0.169 0.000 2.869 171 E HA 0.268 4.518 4.350 -0.167 0.000 0.258 171 E C -0.146 176.434 176.600 -0.032 0.000 1.354 171 E CA -0.671 55.796 56.400 0.111 0.000 1.065 171 E CB 0.716 30.555 29.700 0.232 0.000 1.215 171 E HN 0.380 nan 8.360 nan 0.000 0.659 172 N N 0.729 119.289 118.700 -0.233 0.000 2.519 172 N HA -0.038 4.602 4.740 -0.167 0.000 0.291 172 N C -0.038 175.024 175.510 -0.747 0.000 1.107 172 N CA -0.008 52.846 53.050 -0.326 0.000 0.904 172 N CB 1.553 39.952 38.487 -0.148 0.000 1.500 172 N HN 0.527 nan 8.380 nan 0.000 0.510 173 E N 3.613 123.361 120.200 -0.755 0.000 2.110 173 E HA -0.098 4.152 4.350 -0.167 0.000 0.193 173 E C 1.194 177.529 176.600 -0.441 0.000 0.988 173 E CA 0.998 56.866 56.400 -0.888 0.000 0.804 173 E CB 0.271 29.608 29.700 -0.605 0.000 0.745 173 E HN 0.706 nan 8.360 nan 0.000 0.458 174 L N 0.069 121.145 121.223 -0.247 0.000 2.275 174 L HA -0.129 4.111 4.340 -0.167 0.000 0.215 174 L C 2.530 179.364 176.870 -0.059 0.000 1.119 174 L CA 0.448 55.232 54.840 -0.094 0.000 0.790 174 L CB -0.261 41.772 42.059 -0.043 0.000 0.919 174 L HN 0.168 nan 8.230 nan 0.000 0.443 175 M N -1.713 117.822 119.600 -0.109 0.000 2.388 175 M HA -0.090 4.290 4.480 -0.167 0.000 0.265 175 M C 2.181 178.537 176.300 0.093 0.000 1.088 175 M CA 1.125 56.428 55.300 0.004 0.000 1.134 175 M CB -0.847 31.762 32.600 0.014 0.000 1.384 175 M HN 0.119 nan 8.290 nan 0.000 0.447 176 Y N 0.894 121.206 120.300 0.019 0.000 2.096 176 Y HA -0.172 4.279 4.550 -0.166 0.000 0.278 176 Y C 2.530 178.440 175.900 0.017 0.000 1.192 176 Y CA 1.513 59.626 58.100 0.020 0.000 1.143 176 Y CB -1.635 36.838 38.460 0.022 0.000 0.963 176 Y HN 0.294 nan 8.280 nan 0.000 0.505 177 G N -0.857 108.057 108.800 0.191 0.000 3.088 177 G HA2 0.211 4.071 3.960 -0.167 0.000 0.212 177 G HA3 0.211 4.071 3.960 -0.167 0.000 0.212 177 G C -0.073 174.839 174.900 0.020 0.000 1.173 177 G CA -0.060 45.093 45.100 0.088 0.000 0.779 177 G HN 0.077 nan 8.290 nan 0.000 0.540 178 V N 3.156 123.079 119.914 0.015 0.000 2.455 178 V HA 0.233 4.253 4.120 -0.167 0.000 0.273 178 V C -1.804 174.171 176.094 -0.199 0.000 1.045 178 V CA -1.642 60.587 62.300 -0.118 0.000 0.976 178 V CB 1.417 33.166 31.823 -0.123 0.000 0.993 178 V HN 0.109 nan 8.190 nan 0.000 0.475 179 P HA 0.501 nan 4.420 nan 0.000 0.284 179 P C -1.160 175.826 177.300 -0.524 0.000 1.253 179 P CA -0.294 62.656 63.100 -0.251 0.000 0.800 179 P CB 0.895 32.490 31.700 -0.174 0.000 0.961 180 F N -0.640 119.259 119.950 -0.085 0.000 2.588 180 F HA 0.335 4.762 4.527 -0.166 0.000 0.314 180 F C 0.823 176.629 175.800 0.010 0.000 1.069 180 F CA -1.129 56.837 58.000 -0.056 0.000 0.931 180 F CB 1.401 40.343 39.000 -0.098 0.000 1.260 180 F HN 0.176 nan 8.300 nan 0.000 0.465 181 E N 1.208 121.542 120.200 0.223 0.000 2.465 181 E HA 0.092 4.342 4.350 -0.167 0.000 0.260 181 E C -1.513 175.234 176.600 0.246 0.000 0.980 181 E CA 0.522 57.026 56.400 0.174 0.000 0.927 181 E CB 0.152 29.921 29.700 0.114 0.000 0.934 181 E HN 0.362 nan 8.360 nan 0.000 0.459 182 F N 7.146 127.088 119.950 -0.014 0.000 2.430 182 F HA 0.386 4.813 4.527 -0.167 0.000 0.362 182 F C -2.128 173.616 175.800 -0.093 0.000 1.103 182 F CA -2.707 55.254 58.000 -0.067 0.000 1.045 182 F CB 1.121 40.084 39.000 -0.062 0.000 1.276 182 F HN 0.375 nan 8.300 nan 0.000 0.444 183 P HA 0.173 nan 4.420 nan 0.000 0.272 183 P C -2.364 174.758 177.300 -0.297 0.000 1.230 183 P CA -1.198 61.770 63.100 -0.219 0.000 0.788 183 P CB 0.559 32.120 31.700 -0.231 0.000 0.949 184 P HA -0.183 nan 4.420 nan 0.000 0.216 184 P C 1.225 178.397 177.300 -0.214 0.000 1.150 184 P CA 1.574 64.586 63.100 -0.146 0.000 0.837 184 P CB -0.034 31.619 31.700 -0.079 0.000 0.786 185 E N 0.411 120.461 120.200 -0.251 0.000 2.070 185 E HA -0.187 4.063 4.350 -0.167 0.000 0.197 185 E C 2.258 178.495 176.600 -0.606 0.000 1.004 185 E CA 1.936 58.171 56.400 -0.275 0.000 0.805 185 E CB -1.334 28.257 29.700 -0.183 0.000 0.744 185 E HN 0.217 nan 8.360 nan 0.000 0.451 186 A N 0.521 122.646 122.820 -1.159 0.000 1.969 186 A HA -0.230 3.990 4.320 -0.167 0.000 0.218 186 A C 1.982 178.991 177.584 -0.958 0.000 1.169 186 A CA 1.449 52.348 52.037 -1.896 0.000 0.635 186 A CB -0.392 17.208 19.000 -2.334 0.000 0.810 186 A HN 0.223 nan 8.150 nan 0.000 0.445 187 Q N -0.162 119.317 119.800 -0.534 0.000 2.369 187 Q HA 0.030 4.270 4.340 -0.167 0.000 0.206 187 Q C 1.010 176.999 176.000 -0.018 0.000 0.963 187 Q CA 0.430 56.192 55.803 -0.069 0.000 0.894 187 Q CB -0.032 28.708 28.738 0.004 0.000 0.965 187 Q HN 0.534 nan 8.270 nan 0.000 0.475 188 S N 0.869 116.526 115.700 -0.072 0.000 2.568 188 S HA -0.021 4.349 4.470 -0.167 0.000 0.282 188 S C 1.012 175.668 174.600 0.093 0.000 1.338 188 S CA -0.277 57.937 58.200 0.023 0.000 1.045 188 S CB 0.638 63.860 63.200 0.037 0.000 0.873 188 S HN 0.350 nan 8.310 nan 0.000 0.516 189 K N 2.175 122.624 120.400 0.082 0.000 2.525 189 K HA 0.094 4.314 4.320 -0.167 0.000 0.192 189 K C -0.102 176.552 176.600 0.090 0.000 1.029 189 K CA 0.753 57.094 56.287 0.090 0.000 1.029 189 K CB 0.117 32.658 32.500 0.068 0.000 0.814 189 K HN 0.434 nan 8.250 nan 0.000 0.503 190 D N 0.590 121.048 120.400 0.096 0.000 2.501 190 D HA 0.053 4.593 4.640 -0.167 0.000 0.224 190 D C -0.855 175.512 176.300 0.112 0.000 1.202 190 D CA -0.409 53.638 54.000 0.078 0.000 0.829 190 D CB 0.053 40.882 40.800 0.048 0.000 1.023 190 D HN 0.101 nan 8.370 nan 0.000 0.499 191 F N 2.335 122.274 119.950 -0.019 0.000 2.546 191 F HA 0.087 4.514 4.527 -0.167 0.000 0.388 191 F C -0.377 175.408 175.800 -0.025 0.000 1.051 191 F CA 0.208 58.186 58.000 -0.037 0.000 1.130 191 F CB -0.033 38.931 39.000 -0.061 0.000 1.044 191 F HN -0.155 nan 8.300 nan 0.000 0.553 192 L N 7.889 128.786 121.223 -0.543 0.000 2.386 192 L HA 0.509 4.750 4.340 -0.167 0.000 0.271 192 L C -0.621 175.857 176.870 -0.653 0.000 0.993 192 L CA -0.852 53.680 54.840 -0.513 0.000 0.819 192 L CB 2.166 44.087 42.059 -0.230 0.000 1.294 192 L HN 0.390 nan 8.230 nan 0.000 0.414 193 I N 4.220 124.475 120.570 -0.526 0.000 2.339 193 I HA 0.326 4.396 4.170 -0.167 0.000 0.290 193 I C -2.082 173.923 176.117 -0.186 0.000 0.994 193 I CA -1.912 59.181 61.300 -0.345 0.000 1.191 193 I CB 1.997 39.831 38.000 -0.278 0.000 1.343 193 I HN 0.302 nan 8.210 nan 0.000 0.458 194 P HA 0.168 nan 4.420 nan 0.000 0.268 194 P C -0.372 176.891 177.300 -0.062 0.000 1.204 194 P CA 0.060 63.109 63.100 -0.086 0.000 0.768 194 P CB 0.536 32.197 31.700 -0.064 0.000 0.842 195 I N 1.712 122.251 120.570 -0.051 0.000 2.529 195 I HA 0.291 4.361 4.170 -0.167 0.000 0.284 195 I C 1.524 177.626 176.117 -0.024 0.000 1.082 195 I CA 0.673 61.953 61.300 -0.034 0.000 1.406 195 I CB 0.149 38.131 38.000 -0.030 0.000 1.405 195 I HN 0.724 nan 8.210 nan 0.000 0.548 196 G N 4.303 113.093 108.800 -0.016 0.000 2.163 196 G HA2 -0.175 3.685 3.960 -0.167 0.000 0.213 196 G HA3 -0.175 3.685 3.960 -0.167 0.000 0.213 196 G C 0.040 174.934 174.900 -0.009 0.000 0.991 196 G CA -0.533 44.561 45.100 -0.011 0.000 0.653 196 G HN 0.487 nan 8.290 nan 0.000 0.518 197 K N 0.673 121.067 120.400 -0.011 0.000 2.426 197 K HA 0.775 4.995 4.320 -0.167 0.000 0.254 197 K C 0.304 176.905 176.600 0.001 0.000 0.936 197 K CA 0.208 56.490 56.287 -0.007 0.000 0.801 197 K CB 1.721 34.213 32.500 -0.013 0.000 1.139 197 K HN 0.533 nan 8.250 nan 0.000 0.424 198 A N 3.084 125.907 122.820 0.006 0.000 2.257 198 A HA 0.466 4.687 4.320 -0.167 0.000 0.289 198 A C -0.424 177.172 177.584 0.019 0.000 1.095 198 A CA -0.336 51.710 52.037 0.015 0.000 0.836 198 A CB 0.556 19.563 19.000 0.012 0.000 1.111 198 A HN 0.637 nan 8.150 nan 0.000 0.497 199 K N 0.973 121.391 120.400 0.030 0.000 2.345 199 K HA 0.553 4.773 4.320 -0.167 0.000 0.255 199 K C -1.344 175.273 176.600 0.029 0.000 0.934 199 K CA -0.468 55.840 56.287 0.035 0.000 0.801 199 K CB 0.988 33.524 32.500 0.060 0.000 1.137 199 K HN 0.617 nan 8.250 nan 0.000 0.424 200 I N 5.083 125.666 120.570 0.021 0.000 2.406 200 I HA -0.001 4.069 4.170 -0.167 0.000 0.293 200 I C 1.016 177.149 176.117 0.026 0.000 1.101 200 I CA -0.075 61.233 61.300 0.014 0.000 1.334 200 I CB 0.866 38.870 38.000 0.007 0.000 1.421 200 I HN 0.690 nan 8.210 nan 0.000 0.513 201 E N 5.669 125.881 120.200 0.020 0.000 2.318 201 E HA 0.062 4.313 4.350 -0.167 0.000 0.193 201 E C 0.615 177.236 176.600 0.036 0.000 0.998 201 E CA 0.443 56.870 56.400 0.045 0.000 0.859 201 E CB 0.431 30.143 29.700 0.019 0.000 0.812 201 E HN 0.515 nan 8.360 nan 0.000 0.492 202 R N 0.979 121.487 120.500 0.012 0.000 2.508 202 R HA 0.110 4.351 4.340 -0.167 0.000 0.283 202 R C -0.760 175.539 176.300 -0.000 0.000 1.120 202 R CA -0.359 55.747 56.100 0.011 0.000 0.958 202 R CB 1.257 31.560 30.300 0.005 0.000 1.215 202 R HN -0.122 nan 8.270 nan 0.000 0.427 203 Q N 1.379 121.178 119.800 -0.001 0.000 2.373 203 Q HA 0.383 4.623 4.340 -0.167 0.000 0.255 203 Q C -0.040 175.945 176.000 -0.025 0.000 0.980 203 Q CA 0.326 56.121 55.803 -0.013 0.000 0.882 203 Q CB 1.816 30.547 28.738 -0.012 0.000 1.249 203 Q HN 0.853 nan 8.270 nan 0.000 0.438 204 G N -0.495 108.281 108.800 -0.040 0.000 2.677 204 G HA2 0.373 4.233 3.960 -0.167 0.000 0.291 204 G HA3 0.373 4.233 3.960 -0.167 0.000 0.291 204 G C -0.001 174.836 174.900 -0.106 0.000 1.435 204 G CA -0.267 44.791 45.100 -0.070 0.000 0.826 204 G HN 0.505 nan 8.290 nan 0.000 0.491 205 T N -3.176 111.245 114.554 -0.222 0.000 2.959 205 T HA 0.203 4.453 4.350 -0.167 0.000 0.254 205 T C 1.236 175.817 174.700 -0.198 0.000 1.003 205 T CA 0.536 62.487 62.100 -0.249 0.000 0.950 205 T CB 0.065 68.706 68.868 -0.377 0.000 1.090 205 T HN 0.511 nan 8.240 nan 0.000 0.503 206 H N 0.302 119.379 119.070 0.012 0.000 2.516 206 H HA 0.630 5.084 4.556 -0.171 0.000 0.284 206 H C 0.227 175.551 175.328 -0.006 0.000 0.999 206 H CA 0.077 56.119 56.048 -0.009 0.000 1.303 206 H CB 0.928 30.656 29.762 -0.058 0.000 1.452 206 H HN 0.289 nan 8.280 nan 0.000 0.530 207 I N 0.278 120.913 120.570 0.109 0.000 2.785 207 I HA 0.145 4.215 4.170 -0.167 0.000 0.293 207 I C -1.326 174.830 176.117 0.065 0.000 1.446 207 I CA -0.511 60.846 61.300 0.095 0.000 1.028 207 I CB 2.045 40.062 38.000 0.029 0.000 1.349 207 I HN -0.143 nan 8.210 nan 0.000 0.438 208 T N 6.179 120.777 114.554 0.074 0.000 2.771 208 T HA 0.511 4.761 4.350 -0.167 0.000 0.291 208 T C -0.590 174.132 174.700 0.036 0.000 0.954 208 T CA -0.360 61.766 62.100 0.043 0.000 1.045 208 T CB 1.142 70.034 68.868 0.040 0.000 0.917 208 T HN 0.288 nan 8.240 nan 0.000 0.484 209 V N 4.477 124.400 119.914 0.016 0.000 2.376 209 V HA 0.415 4.436 4.120 -0.167 0.000 0.287 209 V C -0.124 175.966 176.094 -0.007 0.000 1.015 209 V CA -0.826 61.478 62.300 0.006 0.000 0.834 209 V CB 1.464 33.284 31.823 -0.005 0.000 1.001 209 V HN 0.688 nan 8.190 nan 0.000 0.428 210 V N 3.721 123.638 119.914 0.004 0.000 2.483 210 V HA 0.800 4.821 4.120 -0.167 0.000 0.295 210 V C 0.134 176.230 176.094 0.003 0.000 1.035 210 V CA 0.013 62.315 62.300 0.003 0.000 0.896 210 V CB 1.805 33.640 31.823 0.021 0.000 0.986 210 V HN 0.911 nan 8.190 nan 0.000 0.447 211 S N 2.022 117.718 115.700 -0.007 0.000 2.688 211 S HA 0.782 5.152 4.470 -0.167 0.000 0.275 211 S C -1.517 173.116 174.600 0.055 0.000 1.175 211 S CA -0.581 57.616 58.200 -0.006 0.000 0.818 211 S CB 1.818 64.959 63.200 -0.099 0.000 1.157 211 S HN 1.160 nan 8.310 nan 0.000 0.482 212 H N -0.615 118.424 119.070 -0.052 0.000 2.961 212 H HA 0.844 5.299 4.556 -0.168 0.000 0.371 212 H C -0.072 175.248 175.328 -0.014 0.000 1.190 212 H CA 0.080 56.115 56.048 -0.022 0.000 1.138 212 H CB 1.117 30.878 29.762 -0.001 0.000 1.816 212 H HN 0.784 nan 8.280 nan 0.000 0.551 213 S N 0.324 116.049 115.700 0.041 0.000 3.486 213 S HA -0.331 4.039 4.470 -0.167 0.000 0.632 213 S C 1.732 176.354 174.600 0.037 0.000 2.553 213 S CA 1.035 59.265 58.200 0.049 0.000 2.974 213 S CB -1.000 62.158 63.200 -0.070 0.000 0.320 213 S HN 1.127 nan 8.310 nan 0.000 1.613 214 R N 1.887 122.414 120.500 0.044 0.000 2.119 214 R HA -0.102 4.138 4.340 -0.167 0.000 0.246 214 R C -1.064 175.133 176.300 -0.172 0.000 1.146 214 R CA 2.447 58.580 56.100 0.055 0.000 0.962 214 R CB -1.217 29.081 30.300 -0.005 0.000 0.863 214 R HN 0.482 nan 8.270 nan 0.000 0.442 215 P HA -0.052 nan 4.420 nan 0.000 0.230 215 P C 1.041 178.171 177.300 -0.284 0.000 1.158 215 P CA 0.607 63.622 63.100 -0.141 0.000 0.769 215 P CB 0.125 31.781 31.700 -0.072 0.000 0.807 216 V N 0.182 119.801 119.914 -0.491 0.000 2.324 216 V HA -0.232 3.788 4.120 -0.167 0.000 0.250 216 V C 2.561 178.133 176.094 -0.870 0.000 1.060 216 V CA 2.581 64.430 62.300 -0.751 0.000 1.042 216 V CB -1.783 29.383 31.823 -1.095 0.000 0.650 216 V HN 0.201 nan 8.190 nan 0.000 0.450 217 G N -1.532 106.740 108.800 -0.879 0.000 2.422 217 G HA2 -0.231 3.629 3.960 -0.167 0.000 0.218 217 G HA3 -0.231 3.629 3.960 -0.167 0.000 0.218 217 G C 1.304 176.095 174.900 -0.181 0.000 1.140 217 G CA 0.874 45.764 45.100 -0.351 0.000 0.775 217 G HN 0.650 nan 8.290 nan 0.000 0.545 218 H N -1.037 117.973 119.070 -0.100 0.000 2.428 218 H HA -0.018 4.437 4.556 -0.168 0.000 0.296 218 H C 2.600 177.883 175.328 -0.076 0.000 1.062 218 H CA 0.804 56.817 56.048 -0.058 0.000 1.350 218 H CB 0.060 29.791 29.762 -0.052 0.000 1.403 218 H HN 0.363 nan 8.280 nan 0.000 0.533 219 C N 0.385 119.672 119.300 -0.023 0.000 2.429 219 C HA -0.112 4.248 4.460 -0.167 0.000 0.277 219 C C 2.654 177.612 174.990 -0.054 0.000 1.262 219 C CA 0.685 59.671 59.018 -0.053 0.000 1.733 219 C CB -0.854 26.818 27.740 -0.113 0.000 2.010 219 C HN 0.506 nan 8.230 nan 0.000 0.483 220 L N 0.460 121.624 121.223 -0.099 0.000 2.093 220 L HA -0.144 4.096 4.340 -0.167 0.000 0.208 220 L C 2.625 179.503 176.870 0.014 0.000 1.085 220 L CA 1.498 56.308 54.840 -0.049 0.000 0.755 220 L CB -0.670 41.354 42.059 -0.059 0.000 0.904 220 L HN 0.435 nan 8.230 nan 0.000 0.435 221 E N 0.169 120.392 120.200 0.039 0.000 2.051 221 E HA -0.240 4.010 4.350 -0.167 0.000 0.192 221 E C 2.328 178.953 176.600 0.043 0.000 0.991 221 E CA 1.175 57.611 56.400 0.059 0.000 0.799 221 E CB -0.219 29.538 29.700 0.096 0.000 0.748 221 E HN 0.501 nan 8.360 nan 0.000 0.449 222 A N 1.631 124.474 122.820 0.038 0.000 1.917 222 A HA -0.216 4.004 4.320 -0.167 0.000 0.219 222 A C 2.425 180.020 177.584 0.019 0.000 1.182 222 A CA 1.973 54.026 52.037 0.025 0.000 0.633 222 A CB -0.794 18.219 19.000 0.021 0.000 0.819 222 A HN 0.313 nan 8.150 nan 0.000 0.448 223 A N -0.345 122.483 122.820 0.013 0.000 1.933 223 A HA 0.147 4.367 4.320 -0.167 0.000 0.218 223 A C 2.507 180.103 177.584 0.021 0.000 1.175 223 A CA 2.183 54.228 52.037 0.013 0.000 0.628 223 A CB -0.993 18.010 19.000 0.005 0.000 0.814 223 A HN 1.090 nan 8.150 nan 0.000 0.444 224 A N -0.489 122.347 122.820 0.026 0.000 1.877 224 A HA 0.002 4.222 4.320 -0.167 0.000 0.216 224 A C 2.224 179.823 177.584 0.025 0.000 1.186 224 A CA 1.771 53.826 52.037 0.029 0.000 0.620 224 A CB -1.037 17.985 19.000 0.037 0.000 0.822 224 A HN 0.416 nan 8.150 nan 0.000 0.443 225 V N 0.055 119.983 119.914 0.024 0.000 2.287 225 V HA -0.289 3.732 4.120 -0.167 0.000 0.248 225 V C 2.549 178.652 176.094 0.015 0.000 1.053 225 V CA 2.141 64.453 62.300 0.019 0.000 1.027 225 V CB -0.804 31.030 31.823 0.019 0.000 0.646 225 V HN 0.557 nan 8.190 nan 0.000 0.447 226 L N -0.364 120.868 121.223 0.014 0.000 2.156 226 L HA -0.100 4.140 4.340 -0.167 0.000 0.208 226 L C 2.667 179.548 176.870 0.019 0.000 1.095 226 L CA 1.415 56.261 54.840 0.010 0.000 0.770 226 L CB -0.505 41.558 42.059 0.008 0.000 0.914 226 L HN 0.343 nan 8.230 nan 0.000 0.439 227 S N 0.147 115.862 115.700 0.026 0.000 2.383 227 S HA -0.203 4.167 4.470 -0.167 0.000 0.229 227 S C 1.902 176.518 174.600 0.026 0.000 1.030 227 S CA 1.373 59.593 58.200 0.032 0.000 1.002 227 S CB -0.051 63.166 63.200 0.028 0.000 0.829 227 S HN 0.342 nan 8.310 nan 0.000 0.467 228 K N 0.739 121.150 120.400 0.019 0.000 2.442 228 K HA -0.064 4.156 4.320 -0.167 0.000 0.198 228 K C 1.160 177.765 176.600 0.009 0.000 1.044 228 K CA 1.245 57.540 56.287 0.014 0.000 0.948 228 K CB -0.015 32.492 32.500 0.012 0.000 0.762 228 K HN 0.681 nan 8.250 nan 0.000 0.472 229 E N -0.755 119.448 120.200 0.006 0.000 2.651 229 E HA 0.175 4.425 4.350 -0.167 0.000 0.208 229 E C 0.425 177.021 176.600 -0.008 0.000 0.997 229 E CA 0.095 56.492 56.400 -0.005 0.000 1.020 229 E CB 0.741 30.431 29.700 -0.016 0.000 1.052 229 E HN 0.175 nan 8.360 nan 0.000 0.465 230 G N 0.789 109.598 108.800 0.015 0.000 2.143 230 G HA2 -0.269 3.591 3.960 -0.167 0.000 0.249 230 G HA3 -0.269 3.591 3.960 -0.167 0.000 0.249 230 G C 0.112 175.053 174.900 0.068 0.000 0.981 230 G CA 0.223 45.345 45.100 0.037 0.000 0.665 230 G HN 0.241 nan 8.290 nan 0.000 0.528 231 V N 1.325 121.277 119.914 0.063 0.000 2.347 231 V HA 0.494 4.514 4.120 -0.167 0.000 0.280 231 V C -0.292 175.924 176.094 0.203 0.000 1.021 231 V CA -0.862 61.511 62.300 0.121 0.000 0.847 231 V CB 1.683 33.503 31.823 -0.006 0.000 0.990 231 V HN 0.264 nan 8.190 nan 0.000 0.444 232 E N 3.293 123.722 120.200 0.382 0.000 2.055 232 E HA 0.312 4.562 4.350 -0.167 0.000 0.274 232 E C -0.785 175.831 176.600 0.028 0.000 0.949 232 E CA -0.237 56.209 56.400 0.076 0.000 0.775 232 E CB 1.557 31.197 29.700 -0.099 0.000 1.097 232 E HN 0.618 nan 8.360 nan 0.000 0.404 233 C N 2.452 121.766 119.300 0.024 0.000 2.369 233 C HA 0.247 4.607 4.460 -0.167 0.000 0.358 233 C C 0.935 175.922 174.990 -0.005 0.000 1.274 233 C CA -0.642 58.384 59.018 0.014 0.000 1.935 233 C CB -0.080 27.666 27.740 0.010 0.000 2.431 233 C HN 0.676 nan 8.230 nan 0.000 0.545 234 E N 1.962 122.159 120.200 -0.005 0.000 2.089 234 E HA 0.421 4.671 4.350 -0.167 0.000 0.284 234 E C -1.023 175.571 176.600 -0.012 0.000 1.023 234 E CA -0.184 56.209 56.400 -0.010 0.000 0.819 234 E CB 0.609 30.303 29.700 -0.009 0.000 1.076 234 E HN 0.552 nan 8.360 nan 0.000 0.396 235 V N 6.887 126.788 119.914 -0.021 0.000 2.383 235 V HA 0.322 4.342 4.120 -0.167 0.000 0.275 235 V C 0.141 176.211 176.094 -0.041 0.000 1.036 235 V CA -0.486 61.789 62.300 -0.041 0.000 0.889 235 V CB 0.972 32.752 31.823 -0.071 0.000 0.985 235 V HN 0.671 nan 8.190 nan 0.000 0.459 236 I N 4.659 125.207 120.570 -0.038 0.000 2.378 236 I HA 0.375 4.445 4.170 -0.167 0.000 0.291 236 I C 0.192 176.289 176.117 -0.034 0.000 0.992 236 I CA -0.251 61.035 61.300 -0.024 0.000 1.154 236 I CB 1.467 39.462 38.000 -0.007 0.000 1.315 236 I HN 0.637 nan 8.210 nan 0.000 0.448 237 N N 6.271 124.960 118.700 -0.018 0.000 2.439 237 N HA 0.272 4.912 4.740 -0.167 0.000 0.249 237 N C 0.898 176.430 175.510 0.036 0.000 1.003 237 N CA -0.515 52.534 53.050 -0.002 0.000 0.942 237 N CB 0.939 39.454 38.487 0.046 0.000 1.115 237 N HN 0.654 nan 8.380 nan 0.000 0.505 238 M N 2.487 122.116 119.600 0.049 0.000 2.106 238 M HA -0.216 4.165 4.480 -0.167 0.000 0.259 238 M C 1.354 177.682 176.300 0.046 0.000 1.068 238 M CA 1.639 56.967 55.300 0.046 0.000 1.100 238 M CB -0.210 32.421 32.600 0.052 0.000 1.351 238 M HN 0.691 nan 8.290 nan 0.000 0.404 239 R N -2.184 118.360 120.500 0.073 0.000 1.732 239 R HA -0.182 4.058 4.340 -0.167 0.000 0.091 239 R C 0.057 176.379 176.300 0.037 0.000 0.933 239 R CA 1.918 58.059 56.100 0.067 0.000 1.938 239 R CB -2.081 28.249 30.300 0.050 0.000 0.530 239 R HN 0.331 nan 8.270 nan 0.000 0.704 240 T N 1.038 115.600 114.554 0.014 0.000 2.771 240 T HA 0.414 4.664 4.350 -0.167 0.000 0.281 240 T C 1.132 175.816 174.700 -0.027 0.000 0.982 240 T CA -0.638 61.458 62.100 -0.006 0.000 0.978 240 T CB 1.677 70.542 68.868 -0.005 0.000 0.930 240 T HN 0.097 nan 8.240 nan 0.000 0.447 241 I N 1.605 122.145 120.570 -0.049 0.000 2.429 241 I HA 0.179 4.249 4.170 -0.167 0.000 0.247 241 I C 1.207 177.311 176.117 -0.021 0.000 1.099 241 I CA 1.046 62.302 61.300 -0.073 0.000 1.422 241 I CB -0.190 37.742 38.000 -0.114 0.000 1.112 241 I HN 0.465 nan 8.210 nan 0.000 0.430 242 R N 2.285 122.784 120.500 -0.002 0.000 2.514 242 R HA 0.346 4.586 4.340 -0.167 0.000 0.296 242 R C -2.864 173.441 176.300 0.009 0.000 1.012 242 R CA -1.538 54.569 56.100 0.013 0.000 0.897 242 R CB 2.577 32.898 30.300 0.035 0.000 1.184 242 R HN -0.161 nan 8.270 nan 0.000 0.440 243 P HA 0.143 nan 4.420 nan 0.000 0.287 243 P C -0.232 177.068 177.300 0.000 0.000 1.294 243 P CA -0.320 62.782 63.100 0.003 0.000 0.776 243 P CB 0.963 32.664 31.700 0.002 0.000 0.889 244 M N 1.003 120.604 119.600 0.001 0.000 2.226 244 M HA 0.315 4.696 4.480 -0.167 0.000 0.324 244 M C 0.091 176.392 176.300 0.001 0.000 1.112 244 M CA 0.203 55.502 55.300 -0.001 0.000 1.176 244 M CB 0.254 32.854 32.600 -0.001 0.000 1.430 244 M HN 0.016 nan 8.290 nan 0.000 0.462 245 D N 2.966 123.367 120.400 0.001 0.000 2.563 245 D HA 0.166 4.707 4.640 -0.167 0.000 0.222 245 D C 0.527 176.828 176.300 0.001 0.000 1.145 245 D CA -0.250 53.750 54.000 -0.000 0.000 1.001 245 D CB 0.390 41.189 40.800 -0.001 0.000 1.049 245 D HN 0.706 nan 8.370 nan 0.000 0.515 246 M N 1.435 121.036 119.600 0.001 0.000 2.213 246 M HA -0.069 4.311 4.480 -0.167 0.000 0.263 246 M C 1.593 177.890 176.300 -0.005 0.000 1.062 246 M CA 1.345 56.646 55.300 0.002 0.000 1.105 246 M CB -0.206 32.397 32.600 0.005 0.000 1.385 246 M HN 0.344 nan 8.290 nan 0.000 0.417 247 E N -1.324 118.871 120.200 -0.009 0.000 2.049 247 E HA -0.215 4.035 4.350 -0.167 0.000 0.198 247 E C 1.811 178.397 176.600 -0.023 0.000 1.007 247 E CA 2.008 58.398 56.400 -0.017 0.000 0.809 247 E CB -0.243 29.448 29.700 -0.015 0.000 0.749 247 E HN 0.479 nan 8.360 nan 0.000 0.450 248 T N 1.325 115.869 114.554 -0.016 0.000 2.720 248 T HA -0.152 4.099 4.350 -0.167 0.000 0.268 248 T C 1.972 176.661 174.700 -0.018 0.000 1.037 248 T CA 1.088 63.178 62.100 -0.016 0.000 1.144 248 T CB -0.203 68.660 68.868 -0.008 0.000 0.864 248 T HN 0.130 nan 8.240 nan 0.000 0.444 249 I N 0.826 121.389 120.570 -0.011 0.000 2.179 249 I HA -0.152 3.918 4.170 -0.167 0.000 0.242 249 I C 2.614 178.719 176.117 -0.020 0.000 1.088 249 I CA 1.413 62.709 61.300 -0.007 0.000 1.357 249 I CB -0.456 37.547 38.000 0.006 0.000 1.051 249 I HN 0.286 nan 8.210 nan 0.000 0.409 250 E N 1.050 121.233 120.200 -0.028 0.000 2.118 250 E HA -0.221 4.029 4.350 -0.167 0.000 0.195 250 E C 2.321 178.855 176.600 -0.109 0.000 0.992 250 E CA 1.364 57.730 56.400 -0.056 0.000 0.804 250 E CB -0.203 29.467 29.700 -0.049 0.000 0.741 250 E HN 0.531 nan 8.360 nan 0.000 0.458 251 A N 0.568 123.333 122.820 -0.092 0.000 1.969 251 A HA -0.147 4.074 4.320 -0.167 0.000 0.218 251 A C 2.207 179.731 177.584 -0.100 0.000 1.169 251 A CA 1.499 53.467 52.037 -0.115 0.000 0.635 251 A CB -0.369 18.584 19.000 -0.079 0.000 0.810 251 A HN 0.195 nan 8.150 nan 0.000 0.445 252 S N -0.553 115.110 115.700 -0.062 0.000 2.357 252 S HA -0.105 4.265 4.470 -0.167 0.000 0.221 252 S C 1.875 176.456 174.600 -0.032 0.000 1.031 252 S CA 1.501 59.678 58.200 -0.038 0.000 0.982 252 S CB -0.406 62.783 63.200 -0.017 0.000 0.853 252 S HN 0.287 nan 8.310 nan 0.000 0.458 253 V N 2.139 122.033 119.914 -0.034 0.000 2.490 253 V HA -0.152 3.868 4.120 -0.167 0.000 0.250 253 V C 2.333 178.400 176.094 -0.046 0.000 1.061 253 V CA 1.889 64.182 62.300 -0.011 0.000 1.064 253 V CB -0.679 31.148 31.823 0.007 0.000 0.670 253 V HN 0.528 nan 8.190 nan 0.000 0.461 254 M N -0.666 118.815 119.600 -0.199 0.000 2.374 254 M HA -0.141 4.239 4.480 -0.167 0.000 0.264 254 M C 2.212 178.455 176.300 -0.095 0.000 1.067 254 M CA 1.525 56.577 55.300 -0.415 0.000 1.103 254 M CB -0.287 31.788 32.600 -0.876 0.000 1.402 254 M HN 0.231 nan 8.290 nan 0.000 0.444 255 K N 0.068 120.439 120.400 -0.049 0.000 2.067 255 K HA -0.088 4.132 4.320 -0.167 0.000 0.203 255 K C 1.980 178.618 176.600 0.063 0.000 1.048 255 K CA 1.765 58.061 56.287 0.015 0.000 0.954 255 K CB 0.072 32.566 32.500 -0.009 0.000 0.737 255 K HN 0.351 nan 8.250 nan 0.000 0.444 256 T N -2.507 112.090 114.554 0.070 0.000 3.044 256 T HA 0.084 4.334 4.350 -0.167 0.000 0.255 256 T C 0.419 175.251 174.700 0.221 0.000 1.073 256 T CA 0.815 62.996 62.100 0.135 0.000 1.125 256 T CB -0.318 68.624 68.868 0.124 0.000 0.908 256 T HN 0.466 nan 8.240 nan 0.000 0.480 257 N N 0.072 118.836 118.700 0.106 0.000 2.863 257 N HA -0.162 4.479 4.740 -0.167 0.000 0.245 257 N C -0.867 174.439 175.510 -0.340 0.000 1.001 257 N CA 1.181 54.188 53.050 -0.071 0.000 0.901 257 N CB -1.585 36.819 38.487 -0.138 0.000 1.124 257 N HN 0.701 nan 8.380 nan 0.000 0.582 258 H N -1.001 118.097 119.070 0.045 0.000 3.012 258 H HA 0.746 5.220 4.556 -0.137 0.000 0.367 258 H C -1.281 174.066 175.328 0.033 0.000 1.211 258 H CA -0.746 55.322 56.048 0.033 0.000 1.139 258 H CB 1.587 31.366 29.762 0.028 0.000 1.838 258 H HN 0.060 nan 8.280 nan 0.000 0.550 259 L N 1.917 123.231 121.223 0.152 0.000 2.470 259 L HA 0.660 4.900 4.340 -0.167 0.000 0.268 259 L C -1.732 175.187 176.870 0.082 0.000 0.964 259 L CA -0.523 54.375 54.840 0.097 0.000 0.839 259 L CB 1.826 43.930 42.059 0.075 0.000 1.276 259 L HN 0.528 nan 8.230 nan 0.000 0.403 260 V N 2.766 122.718 119.914 0.062 0.000 2.604 260 V HA 0.710 4.730 4.120 -0.167 0.000 0.305 260 V C -0.060 176.057 176.094 0.039 0.000 1.043 260 V CA -0.303 62.026 62.300 0.049 0.000 0.888 260 V CB 2.220 34.067 31.823 0.040 0.000 0.995 260 V HN 0.859 nan 8.190 nan 0.000 0.429 261 T N 1.671 116.249 114.554 0.039 0.000 2.824 261 T HA 0.815 5.065 4.350 -0.167 0.000 0.280 261 T C -0.775 173.943 174.700 0.031 0.000 0.995 261 T CA -0.684 61.438 62.100 0.037 0.000 1.009 261 T CB 1.650 70.544 68.868 0.044 0.000 0.955 261 T HN 0.352 nan 8.240 nan 0.000 0.452 262 V N 3.597 123.524 119.914 0.023 0.000 2.577 262 V HA 0.699 4.719 4.120 -0.167 0.000 0.303 262 V C -0.371 175.722 176.094 -0.002 0.000 1.042 262 V CA -0.782 61.522 62.300 0.007 0.000 0.872 262 V CB 1.346 33.163 31.823 -0.011 0.000 0.998 262 V HN 1.155 nan 8.190 nan 0.000 0.423 263 E N 2.621 122.816 120.200 -0.009 0.000 2.430 263 E HA 0.609 4.859 4.350 -0.167 0.000 0.279 263 E C 0.346 176.904 176.600 -0.070 0.000 1.003 263 E CA -0.413 55.961 56.400 -0.043 0.000 0.801 263 E CB 1.925 31.684 29.700 0.098 0.000 1.313 263 E HN 0.513 nan 8.360 nan 0.000 0.459 264 G N 0.955 109.672 108.800 -0.137 0.000 2.744 264 G HA2 0.238 4.098 3.960 -0.167 0.000 0.211 264 G HA3 0.238 4.098 3.960 -0.167 0.000 0.211 264 G C 0.625 175.445 174.900 -0.133 0.000 1.146 264 G CA 0.271 45.299 45.100 -0.119 0.000 0.787 264 G HN 0.565 nan 8.290 nan 0.000 0.534 265 G N -1.011 107.718 108.800 -0.119 0.000 2.621 265 G HA2 0.367 4.227 3.960 -0.167 0.000 0.271 265 G HA3 0.367 4.227 3.960 -0.167 0.000 0.271 265 G C -0.194 174.653 174.900 -0.087 0.000 1.236 265 G CA -0.834 44.137 45.100 -0.215 0.000 0.958 265 G HN 0.065 nan 8.290 nan 0.000 0.512 266 W N 0.275 121.521 121.300 -0.090 0.000 2.170 266 W HA 0.201 4.759 4.660 -0.170 0.000 0.342 266 W C -1.140 175.359 176.519 -0.034 0.000 1.294 266 W CA -1.793 55.514 57.345 -0.065 0.000 1.246 266 W CB 0.324 29.737 29.460 -0.078 0.000 1.156 266 W HN 0.371 nan 8.180 nan 0.000 0.572 267 P HA -0.155 nan 4.420 nan 0.000 0.215 267 P C -0.016 177.304 177.300 0.032 0.000 1.157 267 P CA 1.567 64.715 63.100 0.080 0.000 0.859 267 P CB 0.286 32.005 31.700 0.033 0.000 0.786 268 Q N -0.352 119.461 119.800 0.021 0.000 2.296 268 Q HA 0.218 4.458 4.340 -0.167 0.000 0.262 268 Q C -0.360 175.645 176.000 0.008 0.000 0.981 268 Q CA -0.398 55.302 55.803 -0.172 0.000 0.905 268 Q CB -0.080 28.546 28.738 -0.186 0.000 1.186 268 Q HN 0.117 nan 8.270 nan 0.000 0.399 269 F N -0.280 119.696 119.950 0.043 0.000 3.074 269 F HA -0.254 4.176 4.527 -0.162 0.000 0.289 269 F C 0.828 176.666 175.800 0.063 0.000 0.863 269 F CA 0.610 58.634 58.000 0.040 0.000 1.121 269 F CB -1.960 37.051 39.000 0.020 0.000 1.169 269 F HN 0.659 nan 8.300 nan 0.000 0.570 270 G N -0.293 108.590 108.800 0.138 0.000 2.568 270 G HA2 0.497 4.357 3.960 -0.167 0.000 0.293 270 G HA3 0.497 4.357 3.960 -0.167 0.000 0.293 270 G C 0.737 175.693 174.900 0.094 0.000 1.347 270 G CA -0.132 45.045 45.100 0.128 0.000 1.039 270 G HN 0.034 nan 8.290 nan 0.000 0.523 271 V N 0.854 120.815 119.914 0.079 0.000 2.295 271 V HA -0.087 3.933 4.120 -0.167 0.000 0.246 271 V C 3.084 179.211 176.094 0.055 0.000 1.049 271 V CA 2.520 64.853 62.300 0.055 0.000 1.024 271 V CB -1.011 30.832 31.823 0.035 0.000 0.648 271 V HN 0.815 nan 8.190 nan 0.000 0.447 272 G N -0.478 108.358 108.800 0.061 0.000 2.422 272 G HA2 -0.208 3.652 3.960 -0.167 0.000 0.218 272 G HA3 -0.208 3.652 3.960 -0.167 0.000 0.218 272 G C 1.784 176.704 174.900 0.035 0.000 1.146 272 G CA 1.063 46.192 45.100 0.048 0.000 0.769 272 G HN 0.607 nan 8.290 nan 0.000 0.547 273 A N 0.986 123.822 122.820 0.028 0.000 1.903 273 A HA -0.160 4.060 4.320 -0.167 0.000 0.219 273 A C 2.203 179.804 177.584 0.028 0.000 1.191 273 A CA 2.411 54.454 52.037 0.011 0.000 0.638 273 A CB -0.484 18.508 19.000 -0.012 0.000 0.823 273 A HN 0.408 nan 8.150 nan 0.000 0.451 274 E N 0.041 120.269 120.200 0.047 0.000 2.107 274 E HA -0.077 4.173 4.350 -0.167 0.000 0.191 274 E C 1.700 178.321 176.600 0.035 0.000 0.982 274 E CA 1.178 57.606 56.400 0.048 0.000 0.809 274 E CB -0.400 29.337 29.700 0.060 0.000 0.756 274 E HN 0.656 nan 8.360 nan 0.000 0.459 275 I N -0.272 120.319 120.570 0.035 0.000 2.226 275 I HA -0.340 3.730 4.170 -0.167 0.000 0.245 275 I C 2.258 178.397 176.117 0.037 0.000 1.100 275 I CA 0.869 62.190 61.300 0.034 0.000 1.374 275 I CB -0.317 37.705 38.000 0.037 0.000 1.057 275 I HN 0.246 nan 8.210 nan 0.000 0.413 276 C N 0.678 120.000 119.300 0.037 0.000 2.453 276 C HA -0.093 4.267 4.460 -0.167 0.000 0.277 276 C C 3.225 178.230 174.990 0.025 0.000 1.262 276 C CA 0.861 59.904 59.018 0.041 0.000 1.718 276 C CB -1.198 26.564 27.740 0.035 0.000 2.031 276 C HN 0.597 nan 8.230 nan 0.000 0.480 277 A N 0.725 123.551 122.820 0.010 0.000 1.883 277 A HA -0.175 4.045 4.320 -0.167 0.000 0.217 277 A C 2.273 179.847 177.584 -0.017 0.000 1.186 277 A CA 1.446 53.476 52.037 -0.012 0.000 0.624 277 A CB -0.473 18.526 19.000 -0.000 0.000 0.822 277 A HN 0.551 nan 8.150 nan 0.000 0.444 278 R N -0.362 120.141 120.500 0.005 0.000 2.081 278 R HA -0.072 4.168 4.340 -0.167 0.000 0.235 278 R C 2.029 178.340 176.300 0.019 0.000 1.131 278 R CA 1.243 57.348 56.100 0.008 0.000 0.960 278 R CB -0.812 29.498 30.300 0.017 0.000 0.856 278 R HN 0.524 nan 8.270 nan 0.000 0.436 279 I N 0.853 121.447 120.570 0.041 0.000 2.226 279 I HA -0.273 3.798 4.170 -0.167 0.000 0.245 279 I C 2.504 178.694 176.117 0.123 0.000 1.100 279 I CA 1.203 62.557 61.300 0.089 0.000 1.374 279 I CB -0.602 37.464 38.000 0.109 0.000 1.057 279 I HN 0.195 nan 8.210 nan 0.000 0.413 280 M N 0.690 120.303 119.600 0.021 0.000 2.159 280 M HA -0.212 4.168 4.480 -0.167 0.000 0.263 280 M C 1.988 178.066 176.300 -0.370 0.000 1.063 280 M CA 1.758 56.868 55.300 -0.317 0.000 1.110 280 M CB -0.114 32.237 32.600 -0.414 0.000 1.374 280 M HN 0.137 nan 8.290 nan 0.000 0.411 281 E N 0.015 120.115 120.200 -0.167 0.000 2.268 281 E HA 0.008 4.258 4.350 -0.167 0.000 0.195 281 E C 1.032 177.613 176.600 -0.032 0.000 0.995 281 E CA 0.465 56.802 56.400 -0.105 0.000 0.836 281 E CB -0.067 29.598 29.700 -0.059 0.000 0.763 281 E HN 0.622 nan 8.360 nan 0.000 0.491 282 G N 1.142 109.952 108.800 0.016 0.000 2.568 282 G HA2 0.157 4.017 3.960 -0.167 0.000 0.293 282 G HA3 0.157 4.017 3.960 -0.167 0.000 0.293 282 G C -1.789 173.177 174.900 0.111 0.000 1.347 282 G CA -0.910 44.222 45.100 0.053 0.000 1.039 282 G HN -0.126 nan 8.290 nan 0.000 0.523 283 P HA 0.020 nan 4.420 nan 0.000 0.226 283 P C 1.197 178.608 177.300 0.186 0.000 1.153 283 P CA 1.227 64.402 63.100 0.125 0.000 0.777 283 P CB 0.374 32.109 31.700 0.059 0.000 0.794 284 A N -1.359 121.548 122.820 0.146 0.000 2.195 284 A HA 0.051 4.271 4.320 -0.167 0.000 0.210 284 A C 1.753 179.519 177.584 0.303 0.000 1.165 284 A CA -0.225 51.902 52.037 0.151 0.000 0.806 284 A CB -1.297 17.711 19.000 0.012 0.000 0.847 284 A HN 0.014 nan 8.150 nan 0.000 0.482 285 F N 2.069 122.098 119.950 0.132 0.000 2.091 285 F HA -0.237 4.301 4.527 0.018 0.000 0.299 285 F C 1.656 177.516 175.800 0.099 0.000 1.103 285 F CA 2.099 60.154 58.000 0.093 0.000 1.228 285 F CB -0.283 38.752 39.000 0.057 0.000 0.984 285 F HN 0.250 nan 8.300 nan 0.000 0.477 286 N N -0.491 118.249 118.700 0.067 0.000 2.520 286 N HA -0.131 4.509 4.740 -0.167 0.000 0.185 286 N C 1.419 176.777 175.510 -0.253 0.000 1.068 286 N CA 0.835 53.794 53.050 -0.151 0.000 0.911 286 N CB -0.570 37.857 38.487 -0.100 0.000 0.961 286 N HN 0.274 nan 8.380 nan 0.000 0.446 287 F N 0.349 120.217 119.950 -0.136 0.000 2.743 287 F HA 0.216 4.615 4.527 -0.213 0.000 0.297 287 F C 0.711 176.399 175.800 -0.187 0.000 1.131 287 F CA -0.153 57.772 58.000 -0.125 0.000 1.426 287 F CB -0.123 38.837 39.000 -0.066 0.000 1.116 287 F HN -0.122 nan 8.300 nan 0.000 0.583 288 L N 1.205 122.365 121.223 -0.105 0.000 2.410 288 L HA 0.040 4.280 4.340 -0.167 0.000 0.273 288 L C 0.694 177.396 176.870 -0.280 0.000 1.144 288 L CA 0.005 54.725 54.840 -0.201 0.000 0.863 288 L CB 0.415 42.351 42.059 -0.205 0.000 1.140 288 L HN -0.025 nan 8.230 nan 0.000 0.463 289 D N 2.278 122.452 120.400 -0.376 0.000 2.339 289 D HA 0.268 4.808 4.640 -0.167 0.000 0.217 289 D C 0.307 176.480 176.300 -0.211 0.000 1.050 289 D CA 0.384 54.195 54.000 -0.315 0.000 0.856 289 D CB 0.751 41.343 40.800 -0.347 0.000 0.922 289 D HN 0.570 nan 8.370 nan 0.000 0.518 290 A N 0.610 123.313 122.820 -0.195 0.000 2.612 290 A HA 0.573 4.793 4.320 -0.167 0.000 0.293 290 A C -2.703 174.867 177.584 -0.024 0.000 1.075 290 A CA -1.184 50.830 52.037 -0.038 0.000 0.680 290 A CB 1.127 20.194 19.000 0.112 0.000 1.279 290 A HN -0.213 nan 8.150 nan 0.000 0.411 291 P HA 0.381 nan 4.420 nan 0.000 0.269 291 P C 0.002 177.341 177.300 0.065 0.000 1.209 291 P CA 0.273 63.403 63.100 0.049 0.000 0.776 291 P CB 0.661 32.395 31.700 0.056 0.000 0.876 292 A N 2.732 125.602 122.820 0.083 0.000 2.440 292 A HA 0.468 4.688 4.320 -0.167 0.000 0.251 292 A C 0.382 178.006 177.584 0.067 0.000 1.089 292 A CA -0.172 51.913 52.037 0.079 0.000 0.779 292 A CB -0.193 18.860 19.000 0.089 0.000 1.022 292 A HN 0.483 nan 8.150 nan 0.000 0.492 293 V N 0.468 120.418 119.914 0.060 0.000 3.040 293 V HA 0.825 4.845 4.120 -0.167 0.000 0.312 293 V C -0.447 175.675 176.094 0.047 0.000 1.115 293 V CA -1.252 61.079 62.300 0.052 0.000 0.998 293 V CB 1.838 33.694 31.823 0.055 0.000 1.042 293 V HN 0.910 nan 8.190 nan 0.000 0.433 294 R N 1.543 122.068 120.500 0.040 0.000 2.514 294 R HA 0.816 5.056 4.340 -0.167 0.000 0.301 294 R C -1.420 174.902 176.300 0.036 0.000 0.962 294 R CA -0.728 55.394 56.100 0.036 0.000 0.882 294 R CB 2.265 32.582 30.300 0.027 0.000 1.143 294 R HN 0.654 nan 8.270 nan 0.000 0.452 295 V N 2.582 122.516 119.914 0.033 0.000 2.417 295 V HA 0.488 4.508 4.120 -0.167 0.000 0.291 295 V C 0.254 176.359 176.094 0.018 0.000 1.024 295 V CA -0.426 61.890 62.300 0.027 0.000 0.861 295 V CB 1.512 33.351 31.823 0.025 0.000 0.985 295 V HN 1.045 nan 8.190 nan 0.000 0.436 296 T N 1.373 115.936 114.554 0.016 0.000 2.778 296 T HA 0.717 4.967 4.350 -0.167 0.000 0.293 296 T C 0.260 174.968 174.700 0.014 0.000 1.144 296 T CA -0.207 61.904 62.100 0.019 0.000 1.010 296 T CB 1.463 70.356 68.868 0.041 0.000 1.325 296 T HN 0.910 nan 8.240 nan 0.000 0.515 297 G N -0.014 108.797 108.800 0.018 0.000 2.614 297 G HA2 0.502 4.362 3.960 -0.167 0.000 0.239 297 G HA3 0.502 4.362 3.960 -0.167 0.000 0.239 297 G C 0.455 175.408 174.900 0.089 0.000 1.240 297 G CA -0.268 44.853 45.100 0.035 0.000 0.842 297 G HN 1.171 nan 8.290 nan 0.000 0.584 298 A N 0.545 123.412 122.820 0.078 0.000 2.466 298 A HA 0.303 4.523 4.320 -0.167 0.000 0.238 298 A C 0.674 178.342 177.584 0.140 0.000 1.074 298 A CA -0.094 51.988 52.037 0.074 0.000 0.774 298 A CB 0.340 19.365 19.000 0.042 0.000 1.015 298 A HN 0.580 nan 8.150 nan 0.000 0.498 299 D N 0.607 121.041 120.400 0.057 0.000 2.994 299 D HA 0.345 4.885 4.640 -0.167 0.000 0.240 299 D C -0.339 175.893 176.300 -0.113 0.000 1.195 299 D CA 0.350 54.335 54.000 -0.024 0.000 0.957 299 D CB -0.620 40.148 40.800 -0.054 0.000 1.105 299 D HN 0.495 nan 8.370 nan 0.000 0.477 300 V N -1.530 118.360 119.914 -0.040 0.000 3.049 300 V HA 0.710 4.730 4.120 -0.167 0.000 0.309 300 V C -2.727 173.421 176.094 0.089 0.000 1.148 300 V CA -2.371 59.909 62.300 -0.033 0.000 0.990 300 V CB 1.652 33.489 31.823 0.023 0.000 1.039 300 V HN -0.118 nan 8.190 nan 0.000 0.430 301 P HA 0.215 nan 4.420 nan 0.000 0.266 301 P C -0.383 177.039 177.300 0.204 0.000 1.193 301 P CA -0.142 63.075 63.100 0.195 0.000 0.770 301 P CB 0.192 31.953 31.700 0.101 0.000 0.836 302 M N 5.729 125.466 119.600 0.229 0.000 2.307 302 M HA 0.188 4.568 4.480 -0.167 0.000 0.346 302 M C -2.250 174.129 176.300 0.131 0.000 1.552 302 M CA -1.884 53.508 55.300 0.153 0.000 1.116 302 M CB -0.198 32.471 32.600 0.115 0.000 1.889 302 M HN 0.183 nan 8.290 nan 0.000 0.460 303 P HA 0.030 nan 4.420 nan 0.000 0.276 303 P C -0.484 176.896 177.300 0.133 0.000 1.244 303 P CA -0.122 63.043 63.100 0.108 0.000 0.801 303 P CB 0.495 32.236 31.700 0.067 0.000 1.006 304 Y N 2.515 122.837 120.300 0.035 0.000 2.176 304 Y HA 0.152 4.602 4.550 -0.167 0.000 0.291 304 Y C 1.168 177.081 175.900 0.022 0.000 1.122 304 Y CA 0.905 59.023 58.100 0.029 0.000 1.128 304 Y CB -0.869 37.607 38.460 0.027 0.000 1.005 304 Y HN 0.444 nan 8.280 nan 0.000 0.509 305 A N 1.739 124.456 122.820 -0.173 0.000 2.540 305 A HA 0.049 4.269 4.320 -0.167 0.000 0.239 305 A C 1.485 178.927 177.584 -0.236 0.000 1.061 305 A CA 0.276 52.148 52.037 -0.274 0.000 0.758 305 A CB 0.083 19.041 19.000 -0.070 0.000 0.991 305 A HN 0.519 nan 8.150 nan 0.000 0.502 306 K N 2.725 122.971 120.400 -0.257 0.000 2.001 306 K HA -0.198 4.022 4.320 -0.167 0.000 0.214 306 K C 1.570 178.109 176.600 -0.101 0.000 1.050 306 K CA 2.404 58.589 56.287 -0.171 0.000 0.934 306 K CB -0.543 31.873 32.500 -0.140 0.000 0.718 306 K HN 0.744 nan 8.250 nan 0.000 0.443 307 I N 0.071 120.594 120.570 -0.079 0.000 2.335 307 I HA -0.249 3.821 4.170 -0.167 0.000 0.251 307 I C 1.708 177.796 176.117 -0.049 0.000 1.129 307 I CA 1.262 62.529 61.300 -0.055 0.000 1.402 307 I CB 0.080 38.054 38.000 -0.043 0.000 1.069 307 I HN 0.205 nan 8.210 nan 0.000 0.424 308 L N 0.125 121.320 121.223 -0.047 0.000 2.131 308 L HA -0.139 4.102 4.340 -0.167 0.000 0.206 308 L C 2.500 179.355 176.870 -0.025 0.000 1.087 308 L CA 1.135 55.958 54.840 -0.027 0.000 0.767 308 L CB -0.692 41.361 42.059 -0.011 0.000 0.917 308 L HN 0.303 nan 8.230 nan 0.000 0.441 309 E N 0.696 120.873 120.200 -0.039 0.000 2.051 309 E HA -0.255 3.995 4.350 -0.167 0.000 0.192 309 E C 1.583 178.163 176.600 -0.033 0.000 0.991 309 E CA 1.570 57.953 56.400 -0.029 0.000 0.799 309 E CB 0.125 29.797 29.700 -0.046 0.000 0.748 309 E HN 0.358 nan 8.360 nan 0.000 0.449 310 D N 0.693 121.066 120.400 -0.046 0.000 2.133 310 D HA -0.162 4.378 4.640 -0.167 0.000 0.195 310 D C 1.255 177.524 176.300 -0.052 0.000 0.997 310 D CA 0.954 54.925 54.000 -0.050 0.000 0.840 310 D CB -0.360 40.408 40.800 -0.053 0.000 0.947 310 D HN 0.234 nan 8.370 nan 0.000 0.452 311 N N -0.177 118.496 118.700 -0.045 0.000 2.383 311 N HA 0.044 4.684 4.740 -0.167 0.000 0.192 311 N C 0.538 176.030 175.510 -0.030 0.000 1.141 311 N CA 0.112 53.135 53.050 -0.045 0.000 0.851 311 N CB 0.642 39.102 38.487 -0.045 0.000 0.976 311 N HN -0.052 nan 8.380 nan 0.000 0.465 312 S N 0.070 115.759 115.700 -0.018 0.000 2.539 312 S HA 0.282 4.652 4.470 -0.167 0.000 0.221 312 S C 0.397 174.999 174.600 0.003 0.000 0.987 312 S CA -0.320 57.884 58.200 0.008 0.000 0.929 312 S CB 1.087 64.305 63.200 0.029 0.000 0.832 312 S HN 0.267 nan 8.310 nan 0.000 0.492 313 I N 2.681 123.237 120.570 -0.023 0.000 2.689 313 I HA 0.451 4.521 4.170 -0.167 0.000 0.299 313 I C -2.872 173.212 176.117 -0.055 0.000 1.059 313 I CA -2.645 58.635 61.300 -0.034 0.000 1.055 313 I CB 2.417 40.397 38.000 -0.033 0.000 1.243 313 I HN -0.152 nan 8.210 nan 0.000 0.425 314 P HA 0.174 nan 4.420 nan 0.000 0.271 314 P C -1.413 175.785 177.300 -0.171 0.000 1.220 314 P CA 0.063 63.116 63.100 -0.077 0.000 0.768 314 P CB 0.507 32.181 31.700 -0.042 0.000 0.848 315 Q N 1.047 120.739 119.800 -0.179 0.000 2.215 315 Q HA 0.257 4.497 4.340 -0.167 0.000 0.256 315 Q C 1.265 177.141 176.000 -0.207 0.000 0.972 315 Q CA -1.071 54.575 55.803 -0.262 0.000 0.889 315 Q CB 1.385 30.024 28.738 -0.165 0.000 1.281 315 Q HN 0.064 nan 8.270 nan 0.000 0.456 316 V N 1.669 121.449 119.914 -0.223 0.000 2.324 316 V HA -0.356 3.664 4.120 -0.167 0.000 0.250 316 V C 2.141 178.216 176.094 -0.032 0.000 1.060 316 V CA 2.500 64.750 62.300 -0.083 0.000 1.042 316 V CB -0.849 30.955 31.823 -0.031 0.000 0.650 316 V HN 0.813 nan 8.190 nan 0.000 0.450 317 K N 0.123 120.502 120.400 -0.036 0.000 2.211 317 K HA -0.219 4.001 4.320 -0.167 0.000 0.204 317 K C 1.501 178.125 176.600 0.039 0.000 1.047 317 K CA 1.977 58.268 56.287 0.006 0.000 0.935 317 K CB -0.460 32.036 32.500 -0.007 0.000 0.728 317 K HN 0.430 nan 8.250 nan 0.000 0.452 318 D N 1.325 121.722 120.400 -0.004 0.000 2.162 318 D HA -0.024 4.516 4.640 -0.167 0.000 0.203 318 D C 2.110 178.456 176.300 0.076 0.000 0.967 318 D CA 0.924 54.934 54.000 0.016 0.000 0.840 318 D CB -0.066 40.711 40.800 -0.038 0.000 0.972 318 D HN 0.302 nan 8.370 nan 0.000 0.482 319 I N 1.046 121.640 120.570 0.039 0.000 2.202 319 I HA -0.206 3.864 4.170 -0.167 0.000 0.242 319 I C 2.502 178.654 176.117 0.057 0.000 1.091 319 I CA 0.757 62.082 61.300 0.042 0.000 1.368 319 I CB -0.186 37.826 38.000 0.019 0.000 1.058 319 I HN -0.089 nan 8.210 nan 0.000 0.410 320 I N 0.224 120.829 120.570 0.059 0.000 2.163 320 I HA -0.336 3.734 4.170 -0.167 0.000 0.243 320 I C 2.581 178.736 176.117 0.064 0.000 1.085 320 I CA 1.670 63.000 61.300 0.049 0.000 1.347 320 I CB -0.454 37.573 38.000 0.044 0.000 1.044 320 I HN 0.141 nan 8.210 nan 0.000 0.408 321 F N 1.759 121.696 119.950 -0.022 0.000 2.069 321 F HA -0.305 4.122 4.527 -0.167 0.000 0.298 321 F C 2.530 178.320 175.800 -0.016 0.000 1.113 321 F CA 1.853 59.841 58.000 -0.019 0.000 1.214 321 F CB -0.281 38.707 39.000 -0.020 0.000 0.978 321 F HN 0.013 nan 8.300 nan 0.000 0.474 322 A N 0.281 123.217 122.820 0.192 0.000 1.898 322 A HA -0.130 4.090 4.320 -0.167 0.000 0.216 322 A C 2.271 179.852 177.584 -0.004 0.000 1.181 322 A CA 1.784 53.881 52.037 0.099 0.000 0.620 322 A CB -1.156 17.913 19.000 0.114 0.000 0.819 322 A HN 0.503 nan 8.150 nan 0.000 0.442 323 I N -0.452 120.113 120.570 -0.008 0.000 2.226 323 I HA -0.276 3.794 4.170 -0.167 0.000 0.245 323 I C 2.468 178.527 176.117 -0.096 0.000 1.100 323 I CA 1.524 62.802 61.300 -0.038 0.000 1.374 323 I CB -0.190 37.794 38.000 -0.025 0.000 1.057 323 I HN 0.294 nan 8.210 nan 0.000 0.413 324 K N 0.404 120.723 120.400 -0.135 0.000 2.097 324 K HA -0.151 4.069 4.320 -0.167 0.000 0.205 324 K C 2.140 178.609 176.600 -0.218 0.000 1.050 324 K CA 0.918 57.094 56.287 -0.185 0.000 0.938 324 K CB -0.067 32.304 32.500 -0.214 0.000 0.718 324 K HN 0.164 nan 8.250 nan 0.000 0.442 325 K N 0.407 120.643 120.400 -0.272 0.000 2.057 325 K HA -0.089 4.131 4.320 -0.167 0.000 0.207 325 K C 2.120 178.656 176.600 -0.106 0.000 1.049 325 K CA 1.442 57.597 56.287 -0.219 0.000 0.931 325 K CB -0.384 31.994 32.500 -0.202 0.000 0.714 325 K HN 0.131 nan 8.250 nan 0.000 0.440 326 T N 1.717 116.229 114.554 -0.071 0.000 2.821 326 T HA -0.011 4.239 4.350 -0.167 0.000 0.267 326 T C 1.712 176.402 174.700 -0.017 0.000 1.046 326 T CA 0.782 62.882 62.100 0.000 0.000 1.139 326 T CB 0.037 68.924 68.868 0.031 0.000 0.871 326 T HN 0.111 nan 8.240 nan 0.000 0.454 327 L N 1.236 122.378 121.223 -0.136 0.000 2.611 327 L HA 0.268 4.508 4.340 -0.167 0.000 0.229 327 L C 0.906 177.697 176.870 -0.131 0.000 1.137 327 L CA -0.088 54.623 54.840 -0.216 0.000 0.901 327 L CB -0.538 41.353 42.059 -0.281 0.000 1.098 327 L HN 0.390 nan 8.230 nan 0.000 0.456 328 N N 1.815 120.455 118.700 -0.099 0.000 2.725 328 N HA -0.205 4.435 4.740 -0.167 0.000 0.251 328 N C -0.291 175.155 175.510 -0.106 0.000 1.031 328 N CA 0.326 53.321 53.050 -0.091 0.000 0.720 328 N CB -0.539 37.914 38.487 -0.056 0.000 0.930 328 N HN 0.559 nan 8.380 nan 0.000 0.543 329 I N 0.000 120.492 120.570 -0.130 0.000 2.984 329 I HA 0.000 4.070 4.170 -0.167 0.000 0.288 329 I CA 0.000 61.229 61.300 -0.119 0.000 1.566 329 I CB 0.000 37.926 38.000 -0.123 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494