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 3exg_1_4 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 0.000 176.918 176.870 0.080 0.000 1.165 1 L CA 0.000 54.877 54.840 0.061 0.000 0.813 1 L CB 0.000 42.105 42.059 0.077 0.000 0.961 2 Q N 2.285 122.115 119.800 0.050 0.000 2.490 2 Q HA 0.485 4.825 4.340 -0.000 0.000 0.255 2 Q C -0.884 175.099 176.000 -0.029 0.000 0.997 2 Q CA -0.207 55.606 55.803 0.017 0.000 0.709 2 Q CB 2.502 31.237 28.738 -0.005 0.000 1.255 2 Q HN 0.473 nan 8.270 nan 0.000 0.486 3 V N -0.060 119.805 119.914 -0.081 0.000 2.555 3 V HA 0.739 4.859 4.120 -0.000 0.000 0.302 3 V C 0.309 176.304 176.094 -0.165 0.000 1.038 3 V CA -0.600 61.575 62.300 -0.208 0.000 0.887 3 V CB 1.526 33.030 31.823 -0.533 0.000 0.991 3 V HN 0.636 nan 8.190 nan 0.000 0.434 4 T N 1.611 116.096 114.554 -0.115 0.000 2.868 4 T HA 0.340 4.690 4.350 -0.000 0.000 0.292 4 T C 1.209 175.877 174.700 -0.053 0.000 1.028 4 T CA 0.115 62.192 62.100 -0.039 0.000 1.059 4 T CB 1.401 70.258 68.868 -0.018 0.000 0.991 4 T HN 0.727 nan 8.240 nan 0.000 0.531 5 V N 1.701 121.638 119.914 0.038 0.000 2.469 5 V HA -0.183 3.937 4.120 -0.000 0.000 0.251 5 V C 2.931 179.037 176.094 0.020 0.000 1.064 5 V CA 2.235 64.544 62.300 0.014 0.000 1.066 5 V CB -1.165 30.706 31.823 0.080 0.000 0.667 5 V HN 0.969 nan 8.190 nan 0.000 0.461 6 R N 0.736 121.257 120.500 0.036 0.000 2.103 6 R HA -0.232 4.108 4.340 -0.000 0.000 0.234 6 R C 2.036 178.276 176.300 -0.100 0.000 1.132 6 R CA 2.564 58.617 56.100 -0.078 0.000 0.925 6 R CB -0.541 29.711 30.300 -0.079 0.000 0.842 6 R HN 0.560 nan 8.270 nan 0.000 0.430 7 D N 0.413 120.757 120.400 -0.094 0.000 2.178 7 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 7 D C 1.861 178.089 176.300 -0.119 0.000 0.974 7 D CA 1.229 55.171 54.000 -0.097 0.000 0.841 7 D CB -0.437 40.304 40.800 -0.099 0.000 0.953 7 D HN 0.459 nan 8.370 nan 0.000 0.478 8 A N 1.316 124.018 122.820 -0.196 0.000 1.940 8 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 8 A C 2.367 179.936 177.584 -0.025 0.000 1.190 8 A CA 1.330 53.242 52.037 -0.208 0.000 0.647 8 A CB -0.865 17.986 19.000 -0.248 0.000 0.821 8 A HN 0.233 nan 8.150 nan 0.000 0.457 9 I N -0.408 120.154 120.570 -0.014 0.000 2.233 9 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 9 I C 2.496 178.623 176.117 0.016 0.000 1.093 9 I CA 1.369 62.682 61.300 0.023 0.000 1.380 9 I CB -0.459 37.553 38.000 0.020 0.000 1.067 9 I HN 0.489 nan 8.210 nan 0.000 0.413 10 N N 0.973 119.666 118.700 -0.012 0.000 2.223 10 N HA -0.239 4.501 4.740 -0.000 0.000 0.185 10 N C 1.842 177.370 175.510 0.030 0.000 1.016 10 N CA 1.512 54.563 53.050 0.001 0.000 0.863 10 N CB 0.069 38.546 38.487 -0.016 0.000 0.983 10 N HN 0.458 nan 8.380 nan 0.000 0.429 11 Q N -0.112 119.710 119.800 0.036 0.000 1.990 11 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 11 Q C 2.097 178.149 176.000 0.086 0.000 0.980 11 Q CA 1.762 57.608 55.803 0.072 0.000 0.832 11 Q CB -0.555 28.245 28.738 0.104 0.000 0.897 11 Q HN 0.459 nan 8.270 nan 0.000 0.427 12 G N 0.903 109.762 108.800 0.098 0.000 2.574 12 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 12 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 12 G C 1.364 176.296 174.900 0.052 0.000 1.173 12 G CA 1.428 46.584 45.100 0.094 0.000 0.772 12 G HN 0.264 nan 8.290 nan 0.000 0.585 13 M N 0.140 119.759 119.600 0.033 0.000 2.149 13 M HA -0.065 4.415 4.480 -0.000 0.000 0.261 13 M C 2.156 178.453 176.300 -0.005 0.000 1.064 13 M CA 1.532 56.831 55.300 -0.002 0.000 1.102 13 M CB -0.579 32.015 32.600 -0.009 0.000 1.369 13 M HN 0.157 nan 8.290 nan 0.000 0.408 14 D N 0.765 121.193 120.400 0.046 0.000 2.097 14 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 14 D C 1.745 178.103 176.300 0.097 0.000 0.984 14 D CA 1.347 55.408 54.000 0.103 0.000 0.826 14 D CB -0.001 40.875 40.800 0.126 0.000 0.973 14 D HN 0.433 nan 8.370 nan 0.000 0.460 15 E N 0.119 120.365 120.200 0.077 0.000 2.150 15 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 15 E C 1.994 178.619 176.600 0.042 0.000 0.985 15 E CA 0.641 57.083 56.400 0.070 0.000 0.814 15 E CB 0.075 29.818 29.700 0.072 0.000 0.752 15 E HN 0.282 nan 8.360 nan 0.000 0.466 16 E N 1.044 121.253 120.200 0.015 0.000 2.046 16 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 16 E C 2.303 178.878 176.600 -0.040 0.000 0.982 16 E CA 0.525 56.918 56.400 -0.012 0.000 0.800 16 E CB -0.339 29.344 29.700 -0.028 0.000 0.756 16 E HN 0.274 nan 8.360 nan 0.000 0.449 17 L N 0.829 121.994 121.223 -0.098 0.000 2.089 17 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 17 L C 2.548 179.355 176.870 -0.106 0.000 1.079 17 L CA 1.541 56.239 54.840 -0.236 0.000 0.758 17 L CB -0.224 41.485 42.059 -0.583 0.000 0.891 17 L HN 0.189 nan 8.230 nan 0.000 0.433 18 E N -0.358 119.874 120.200 0.053 0.000 2.076 18 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 18 E C 2.291 178.934 176.600 0.072 0.000 0.979 18 E CA 0.436 56.921 56.400 0.142 0.000 0.807 18 E CB 0.121 29.917 29.700 0.160 0.000 0.761 18 E HN 0.222 nan 8.360 nan 0.000 0.454 19 R N 0.251 120.777 120.500 0.043 0.000 2.127 19 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 19 R C -0.335 175.977 176.300 0.019 0.000 1.134 19 R CA 1.543 57.660 56.100 0.028 0.000 0.975 19 R CB 0.225 30.537 30.300 0.020 0.000 0.865 19 R HN -0.001 nan 8.270 nan 0.000 0.447 20 D N -0.774 119.632 120.400 0.011 0.000 2.890 20 D HA -0.021 4.619 4.640 -0.000 0.000 0.233 20 D C -0.140 176.163 176.300 0.007 0.000 1.306 20 D CA -0.412 53.592 54.000 0.008 0.000 0.929 20 D CB 1.503 42.303 40.800 0.001 0.000 1.512 20 D HN 0.163 nan 8.370 nan 0.000 0.568 21 E N 3.525 123.735 120.200 0.017 0.000 2.478 21 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 21 E C 0.597 177.216 176.600 0.031 0.000 1.045 21 E CA 0.176 56.588 56.400 0.020 0.000 0.868 21 E CB 0.121 29.835 29.700 0.023 0.000 0.885 21 E HN 0.298 nan 8.360 nan 0.000 0.505 22 K N 0.905 121.325 120.400 0.034 0.000 2.211 22 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 22 K C 0.756 177.428 176.600 0.119 0.000 1.047 22 K CA 0.432 56.755 56.287 0.060 0.000 0.935 22 K CB -0.329 32.194 32.500 0.039 0.000 0.728 22 K HN 0.079 nan 8.250 nan 0.000 0.452 23 V N 3.063 123.016 119.914 0.065 0.000 2.530 23 V HA 0.185 4.305 4.120 -0.000 0.000 0.282 23 V C -0.078 176.077 176.094 0.102 0.000 1.048 23 V CA -0.360 61.960 62.300 0.032 0.000 0.997 23 V CB 0.027 31.819 31.823 -0.052 0.000 0.987 23 V HN 0.176 nan 8.190 nan 0.000 0.477 24 F N 4.643 124.529 119.950 -0.107 0.000 2.685 24 F HA 0.890 5.417 4.527 -0.000 0.000 0.315 24 F C -1.490 174.251 175.800 -0.099 0.000 1.126 24 F CA -1.667 56.267 58.000 -0.110 0.000 0.950 24 F CB 1.756 40.711 39.000 -0.075 0.000 1.360 24 F HN 0.382 nan 8.300 nan 0.000 0.469 25 L N 3.693 124.889 121.223 -0.045 0.000 2.408 25 L HA 0.861 5.201 4.340 -0.000 0.000 0.268 25 L C -1.667 175.180 176.870 -0.038 0.000 0.986 25 L CA -0.837 53.906 54.840 -0.161 0.000 0.820 25 L CB 2.011 44.017 42.059 -0.089 0.000 1.303 25 L HN 0.981 nan 8.230 nan 0.000 0.411 26 L N 2.224 123.374 121.223 -0.123 0.000 2.424 26 L HA 1.157 5.497 4.340 -0.000 0.000 0.258 26 L C -0.467 176.266 176.870 -0.228 0.000 0.995 26 L CA -0.115 54.667 54.840 -0.095 0.000 0.821 26 L CB 2.088 44.143 42.059 -0.006 0.000 1.383 26 L HN 0.908 nan 8.230 nan 0.000 0.410 27 G N 0.853 109.434 108.800 -0.365 0.000 2.315 27 G HA2 0.198 4.157 3.960 -0.000 0.000 0.294 27 G HA3 0.198 4.157 3.960 -0.000 0.000 0.294 27 G C -1.921 172.712 174.900 -0.445 0.000 1.300 27 G CA -0.894 43.897 45.100 -0.514 0.000 0.843 27 G HN 0.754 nan 8.290 nan 0.000 0.527 28 E N 0.886 120.884 120.200 -0.336 0.000 2.257 28 E HA 0.417 4.767 4.350 -0.000 0.000 0.278 28 E C 0.014 176.523 176.600 -0.152 0.000 1.049 28 E CA 0.292 56.561 56.400 -0.219 0.000 0.876 28 E CB 0.550 30.170 29.700 -0.133 0.000 1.035 28 E HN 0.594 nan 8.360 nan 0.000 0.419 29 E N 0.262 120.374 120.200 -0.148 0.000 3.496 29 E HA -0.277 4.072 4.350 -0.000 0.000 0.300 29 E C 1.048 177.629 176.600 -0.031 0.000 0.877 29 E CA 0.552 56.896 56.400 -0.094 0.000 1.050 29 E CB -1.895 27.719 29.700 -0.143 0.000 1.532 29 E HN 0.482 nan 8.360 nan 0.000 0.447 30 V N -3.129 116.756 119.914 -0.048 0.000 2.626 30 V HA -0.019 4.101 4.120 -0.000 0.000 0.252 30 V C 1.975 178.090 176.094 0.036 0.000 1.067 30 V CA 1.690 63.988 62.300 -0.003 0.000 1.081 30 V CB -0.490 31.324 31.823 -0.015 0.000 0.686 30 V HN 0.428 nan 8.190 nan 0.000 0.468 31 A N 0.359 123.178 122.820 -0.002 0.000 2.478 31 A HA 0.039 4.359 4.320 -0.000 0.000 0.210 31 A C 2.134 179.615 177.584 -0.172 0.000 1.728 31 A CA 1.066 53.091 52.037 -0.021 0.000 0.622 31 A CB -0.709 18.200 19.000 -0.152 0.000 1.231 31 A HN 0.437 nan 8.150 nan 0.000 0.497 32 Q N -1.916 117.625 119.800 -0.432 0.000 2.226 32 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 32 Q C 1.517 177.411 176.000 -0.176 0.000 0.975 32 Q CA 1.585 57.107 55.803 -0.468 0.000 0.866 32 Q CB -0.176 28.248 28.738 -0.523 0.000 0.915 32 Q HN 0.723 nan 8.270 nan 0.000 0.440 33 Y N 0.681 120.871 120.300 -0.185 0.000 2.529 33 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 33 Y C -0.130 175.723 175.900 -0.078 0.000 1.177 33 Y CA 0.688 58.714 58.100 -0.123 0.000 1.305 33 Y CB 0.328 38.716 38.460 -0.119 0.000 1.047 33 Y HN 0.183 nan 8.280 nan 0.000 0.522 34 D N -0.803 119.605 120.400 0.013 0.000 2.978 34 D HA -0.178 4.462 4.640 -0.000 0.000 0.205 34 D C 0.354 176.683 176.300 0.048 0.000 1.093 34 D CA 1.702 55.717 54.000 0.026 0.000 1.006 34 D CB -1.193 39.597 40.800 -0.016 0.000 1.116 34 D HN 0.651 nan 8.370 nan 0.000 0.419 35 G N -2.117 106.731 108.800 0.080 0.000 2.592 35 G HA2 0.377 4.337 3.960 -0.000 0.000 0.685 35 G HA3 0.377 4.337 3.960 -0.000 0.000 0.685 35 G C 0.714 175.632 174.900 0.031 0.000 1.278 35 G CA 0.047 45.177 45.100 0.050 0.000 0.822 35 G HN 0.724 nan 8.290 nan 0.000 0.652 36 A N 0.561 123.342 122.820 -0.066 0.000 1.940 36 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 36 A C 1.399 178.667 177.584 -0.526 0.000 1.176 36 A CA 2.476 54.318 52.037 -0.325 0.000 0.631 36 A CB -0.264 18.476 19.000 -0.433 0.000 0.814 36 A HN 1.308 nan 8.150 nan 0.000 0.446 37 Y N -1.399 118.968 120.300 0.112 0.000 2.716 37 Y HA 0.280 4.830 4.550 -0.000 0.000 0.260 37 Y C 0.286 176.175 175.900 -0.019 0.000 1.141 37 Y CA -0.830 57.334 58.100 0.105 0.000 1.168 37 Y CB 0.652 39.261 38.460 0.249 0.000 1.189 37 Y HN 0.140 nan 8.280 nan 0.000 0.549 38 K N -1.060 119.379 120.400 0.065 0.000 3.069 38 K HA -0.179 4.141 4.320 -0.000 0.000 0.267 38 K C 0.735 177.311 176.600 -0.041 0.000 1.082 38 K CA 0.822 57.121 56.287 0.019 0.000 0.782 38 K CB -2.220 30.296 32.500 0.027 0.000 1.230 38 K HN 0.358 nan 8.250 nan 0.000 0.488 39 V N -0.325 119.540 119.914 -0.081 0.000 3.041 39 V HA -0.099 4.021 4.120 -0.000 0.000 0.260 39 V C 1.710 177.765 176.094 -0.065 0.000 1.105 39 V CA 1.864 64.062 62.300 -0.171 0.000 1.125 39 V CB -0.092 31.584 31.823 -0.245 0.000 0.730 39 V HN 0.542 nan 8.190 nan 0.000 0.479 40 S N -0.640 115.053 115.700 -0.012 0.000 2.749 40 S HA 0.220 4.690 4.470 -0.000 0.000 0.246 40 S C 0.713 175.345 174.600 0.052 0.000 1.023 40 S CA -0.560 57.654 58.200 0.024 0.000 1.012 40 S CB -0.226 62.995 63.200 0.036 0.000 0.942 40 S HN 0.544 nan 8.310 nan 0.000 0.531 41 R N 1.490 122.009 120.500 0.032 0.000 2.481 41 R HA 0.200 4.540 4.340 -0.000 0.000 0.291 41 R C 1.500 177.839 176.300 0.066 0.000 0.934 41 R CA 1.676 57.800 56.100 0.040 0.000 1.116 41 R CB -0.669 29.640 30.300 0.014 0.000 0.895 41 R HN 0.649 nan 8.270 nan 0.000 0.410 42 G N 3.528 112.383 108.800 0.092 0.000 2.353 42 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.258 42 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.258 42 G C 0.642 175.626 174.900 0.140 0.000 1.013 42 G CA 0.420 45.586 45.100 0.109 0.000 0.622 42 G HN 0.538 nan 8.290 nan 0.000 0.535 43 L N -0.767 120.558 121.223 0.170 0.000 2.051 43 L HA -0.029 4.311 4.340 -0.000 0.000 0.214 43 L C 2.382 179.424 176.870 0.287 0.000 1.076 43 L CA 2.585 57.578 54.840 0.254 0.000 0.758 43 L CB -1.074 41.123 42.059 0.231 0.000 0.890 43 L HN 0.616 nan 8.230 nan 0.000 0.433 44 W N 0.872 122.234 121.300 0.104 0.000 2.315 44 W HA -0.289 4.371 4.660 -0.000 0.000 0.323 44 W C 2.703 179.255 176.519 0.054 0.000 1.233 44 W CA 2.159 59.553 57.345 0.081 0.000 1.267 44 W CB -0.347 29.139 29.460 0.043 0.000 1.160 44 W HN 0.003 nan 8.180 nan 0.000 0.474 45 K N 0.039 120.476 120.400 0.062 0.000 2.059 45 K HA -0.300 4.020 4.320 -0.000 0.000 0.212 45 K C 2.240 178.652 176.600 -0.312 0.000 1.050 45 K CA 2.384 58.552 56.287 -0.199 0.000 0.927 45 K CB -0.466 32.051 32.500 0.028 0.000 0.714 45 K HN 0.124 nan 8.250 nan 0.000 0.447 46 K N -0.724 119.547 120.400 -0.215 0.000 2.155 46 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 46 K C 1.070 177.321 176.600 -0.582 0.000 1.052 46 K CA 1.338 57.391 56.287 -0.391 0.000 0.948 46 K CB 0.205 32.446 32.500 -0.432 0.000 0.728 46 K HN 0.190 nan 8.250 nan 0.000 0.448 47 Y N -0.802 119.392 120.300 -0.177 0.000 2.426 47 Y HA 0.266 4.816 4.550 -0.000 0.000 0.249 47 Y C 0.841 176.621 175.900 -0.200 0.000 1.103 47 Y CA 0.207 58.222 58.100 -0.142 0.000 1.256 47 Y CB 1.400 39.824 38.460 -0.060 0.000 1.208 47 Y HN 0.251 nan 8.280 nan 0.000 0.519 48 G N 0.669 109.313 108.800 -0.260 0.000 2.698 48 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.225 48 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.225 48 G C 0.069 174.893 174.900 -0.127 0.000 1.345 48 G CA -0.073 44.784 45.100 -0.406 0.000 0.871 48 G HN 0.168 nan 8.290 nan 0.000 0.540 49 D N -0.128 120.286 120.400 0.023 0.000 2.219 49 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 49 D C 2.139 178.510 176.300 0.118 0.000 0.970 49 D CA 1.433 55.566 54.000 0.220 0.000 0.851 49 D CB 0.099 41.016 40.800 0.195 0.000 0.943 49 D HN 0.517 nan 8.370 nan 0.000 0.488 50 K N 0.647 121.074 120.400 0.045 0.000 2.137 50 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 50 K C 1.797 178.388 176.600 -0.015 0.000 1.052 50 K CA 0.437 56.720 56.287 -0.006 0.000 0.961 50 K CB 0.387 32.869 32.500 -0.030 0.000 0.741 50 K HN -0.122 nan 8.250 nan 0.000 0.452 51 R N 0.252 120.782 120.500 0.049 0.000 2.223 51 R HA 0.158 4.498 4.340 -0.000 0.000 0.198 51 R C 0.242 176.642 176.300 0.167 0.000 0.984 51 R CA 0.330 56.487 56.100 0.094 0.000 1.018 51 R CB 0.543 30.873 30.300 0.050 0.000 0.945 51 R HN 0.160 nan 8.270 nan 0.000 0.479 52 I N 2.165 122.847 120.570 0.187 0.000 2.563 52 I HA 0.352 4.522 4.170 -0.000 0.000 0.276 52 I C -0.485 175.768 176.117 0.226 0.000 1.074 52 I CA -0.822 60.613 61.300 0.225 0.000 1.124 52 I CB 1.046 39.226 38.000 0.300 0.000 1.225 52 I HN -0.136 nan 8.210 nan 0.000 0.482 53 I N 4.584 125.238 120.570 0.140 0.000 2.330 53 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 53 I C 0.206 176.307 176.117 -0.026 0.000 1.025 53 I CA -0.477 60.867 61.300 0.073 0.000 1.197 53 I CB 1.067 39.116 38.000 0.082 0.000 1.358 53 I HN 0.323 nan 8.210 nan 0.000 0.467 54 D N 5.075 125.444 120.400 -0.051 0.000 2.424 54 D HA 0.129 4.769 4.640 -0.000 0.000 0.244 54 D C 0.399 176.611 176.300 -0.147 0.000 1.134 54 D CA 0.463 54.391 54.000 -0.120 0.000 0.881 54 D CB 1.356 42.082 40.800 -0.122 0.000 1.191 54 D HN 0.532 nan 8.370 nan 0.000 0.445 55 T N -0.929 113.481 114.554 -0.241 0.000 2.912 55 T HA 0.593 4.943 4.350 -0.000 0.000 0.288 55 T C -2.561 172.033 174.700 -0.177 0.000 1.030 55 T CA -1.829 60.115 62.100 -0.260 0.000 1.020 55 T CB 2.024 70.533 68.868 -0.599 0.000 1.056 55 T HN 0.036 nan 8.240 nan 0.000 0.480 56 P HA 0.255 nan 4.420 nan 0.000 0.271 56 P C -0.162 177.145 177.300 0.012 0.000 1.233 56 P CA -0.529 62.552 63.100 -0.031 0.000 0.789 56 P CB 0.359 32.065 31.700 0.010 0.000 0.951 57 I N 0.855 121.432 120.570 0.011 0.000 2.453 57 I HA 0.022 4.192 4.170 -0.000 0.000 0.300 57 I C 0.388 176.568 176.117 0.105 0.000 1.159 57 I CA 0.967 62.297 61.300 0.049 0.000 1.379 57 I CB -0.815 37.162 38.000 -0.039 0.000 1.460 57 I HN 0.168 nan 8.210 nan 0.000 0.601 58 S N 3.740 119.583 115.700 0.239 0.000 2.680 58 S HA 0.137 4.607 4.470 -0.000 0.000 0.153 58 S C 0.670 175.346 174.600 0.125 0.000 1.224 58 S CA -0.558 57.747 58.200 0.174 0.000 1.197 58 S CB 0.356 63.669 63.200 0.188 0.000 1.634 58 S HN 0.556 nan 8.310 nan 0.000 0.422 59 E N 1.372 121.552 120.200 -0.034 0.000 2.038 59 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 59 E C 1.944 178.315 176.600 -0.382 0.000 1.000 59 E CA 1.423 57.549 56.400 -0.458 0.000 0.803 59 E CB -0.152 29.463 29.700 -0.142 0.000 0.750 59 E HN 0.589 nan 8.360 nan 0.000 0.448 60 M N 0.250 119.769 119.600 -0.135 0.000 2.108 60 M HA -0.139 4.341 4.480 -0.000 0.000 0.257 60 M C 1.987 178.249 176.300 -0.063 0.000 1.071 60 M CA 2.316 57.571 55.300 -0.074 0.000 1.093 60 M CB -0.775 31.811 32.600 -0.024 0.000 1.345 60 M HN 0.151 nan 8.290 nan 0.000 0.403 61 G N -0.592 108.189 108.800 -0.033 0.000 2.414 61 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 61 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 61 G C 1.241 176.192 174.900 0.084 0.000 1.188 61 G CA 0.935 46.060 45.100 0.041 0.000 0.783 61 G HN 0.681 nan 8.290 nan 0.000 0.537 62 F N 1.565 121.554 119.950 0.066 0.000 2.293 62 F HA 0.438 4.965 4.527 -0.000 0.000 0.297 62 F C 2.590 178.429 175.800 0.065 0.000 1.089 62 F CA 0.382 58.413 58.000 0.053 0.000 1.377 62 F CB -0.780 38.234 39.000 0.024 0.000 1.051 62 F HN 0.219 nan 8.300 nan 0.000 0.511 63 A N 1.806 124.439 122.820 -0.313 0.000 1.884 63 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 63 A C 2.556 180.219 177.584 0.131 0.000 1.197 63 A CA 2.345 54.371 52.037 -0.018 0.000 0.637 63 A CB -1.789 17.218 19.000 0.012 0.000 0.827 63 A HN 0.553 nan 8.150 nan 0.000 0.450 64 G N -0.179 108.671 108.800 0.083 0.000 2.514 64 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 64 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 64 G C 1.555 176.530 174.900 0.125 0.000 1.198 64 G CA 1.172 46.334 45.100 0.104 0.000 0.780 64 G HN 0.484 nan 8.290 nan 0.000 0.565 65 I N 1.470 122.123 120.570 0.138 0.000 2.145 65 I HA -0.310 3.860 4.170 -0.000 0.000 0.244 65 I C 3.328 179.545 176.117 0.167 0.000 1.075 65 I CA 1.255 62.646 61.300 0.151 0.000 1.332 65 I CB -0.285 37.819 38.000 0.174 0.000 1.033 65 I HN 0.287 nan 8.210 nan 0.000 0.410 66 A N 0.245 123.170 122.820 0.176 0.000 1.883 66 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 66 A C 2.358 179.994 177.584 0.086 0.000 1.186 66 A CA 1.929 54.037 52.037 0.119 0.000 0.624 66 A CB -1.003 18.008 19.000 0.019 0.000 0.822 66 A HN 0.273 nan 8.150 nan 0.000 0.444 67 V N -0.029 119.955 119.914 0.117 0.000 2.490 67 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 67 V C 2.712 178.865 176.094 0.099 0.000 1.061 67 V CA 1.753 64.121 62.300 0.114 0.000 1.064 67 V CB -1.407 30.524 31.823 0.179 0.000 0.670 67 V HN 0.630 nan 8.190 nan 0.000 0.461 68 G N -0.168 108.696 108.800 0.106 0.000 2.414 68 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 68 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 68 G C 1.817 176.773 174.900 0.093 0.000 1.188 68 G CA 0.961 46.117 45.100 0.093 0.000 0.783 68 G HN 0.581 nan 8.290 nan 0.000 0.537 69 A N 1.328 124.221 122.820 0.123 0.000 1.903 69 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 69 A C 2.829 180.490 177.584 0.128 0.000 1.191 69 A CA 2.775 54.904 52.037 0.154 0.000 0.638 69 A CB -0.961 18.223 19.000 0.306 0.000 0.823 69 A HN 0.896 nan 8.150 nan 0.000 0.451 70 A N -1.029 121.847 122.820 0.094 0.000 1.858 70 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 70 A C 2.277 179.893 177.584 0.054 0.000 1.190 70 A CA 1.938 54.004 52.037 0.049 0.000 0.617 70 A CB -0.569 18.430 19.000 -0.003 0.000 0.827 70 A HN 0.519 nan 8.150 nan 0.000 0.443 71 M N -0.532 119.106 119.600 0.063 0.000 2.195 71 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 71 M C 1.996 178.331 176.300 0.058 0.000 1.066 71 M CA 1.423 56.762 55.300 0.065 0.000 1.089 71 M CB -0.201 32.441 32.600 0.071 0.000 1.377 71 M HN 0.471 nan 8.290 nan 0.000 0.411 72 A N -1.148 121.706 122.820 0.058 0.000 2.278 72 A HA 0.414 4.734 4.320 -0.000 0.000 0.212 72 A C 1.549 179.158 177.584 0.042 0.000 1.213 72 A CA 0.780 52.845 52.037 0.047 0.000 0.840 72 A CB -0.506 18.520 19.000 0.043 0.000 0.866 72 A HN 0.640 nan 8.150 nan 0.000 0.489 73 G N -1.638 107.190 108.800 0.047 0.000 2.391 73 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.204 73 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.204 73 G C 0.045 174.975 174.900 0.049 0.000 1.012 73 G CA -0.056 45.067 45.100 0.040 0.000 0.651 73 G HN 0.253 nan 8.290 nan 0.000 0.494 74 L N 0.925 122.196 121.223 0.080 0.000 2.468 74 L HA 0.560 4.900 4.340 -0.000 0.000 0.253 74 L C 1.284 178.217 176.870 0.104 0.000 1.237 74 L CA 0.490 55.412 54.840 0.136 0.000 0.823 74 L CB 0.133 42.344 42.059 0.254 0.000 1.124 74 L HN 0.345 nan 8.230 nan 0.000 0.504 75 R N 1.035 121.596 120.500 0.101 0.000 2.681 75 R HA 0.270 4.610 4.340 -0.000 0.000 0.277 75 R C -2.390 173.789 176.300 -0.201 0.000 1.563 75 R CA -1.448 54.628 56.100 -0.040 0.000 1.673 75 R CB 0.604 30.881 30.300 -0.039 0.000 1.258 75 R HN 0.423 nan 8.270 nan 0.000 0.650 76 P HA 0.010 nan 4.420 nan 0.000 0.266 76 P C -0.130 176.831 177.300 -0.565 0.000 1.195 76 P CA 0.314 62.914 63.100 -0.835 0.000 0.768 76 P CB 1.053 32.340 31.700 -0.689 0.000 0.838 77 I N 2.691 122.918 120.570 -0.573 0.000 2.307 77 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 77 I C 0.746 176.646 176.117 -0.363 0.000 1.054 77 I CA -0.646 60.428 61.300 -0.376 0.000 1.218 77 I CB 0.726 38.573 38.000 -0.255 0.000 1.398 77 I HN 0.285 nan 8.210 nan 0.000 0.475 78 C N 6.832 125.909 119.300 -0.371 0.000 2.373 78 C HA 0.225 4.685 4.460 -0.000 0.000 0.354 78 C C 0.497 175.352 174.990 -0.224 0.000 1.249 78 C CA -0.226 58.631 59.018 -0.270 0.000 1.784 78 C CB -0.124 27.450 27.740 -0.278 0.000 2.408 78 C HN 0.790 nan 8.230 nan 0.000 0.542 79 E N 5.077 125.175 120.200 -0.170 0.000 2.109 79 E HA 0.386 4.736 4.350 -0.000 0.000 0.278 79 E C -1.264 175.277 176.600 -0.097 0.000 0.954 79 E CA -0.433 55.903 56.400 -0.105 0.000 0.779 79 E CB 0.604 30.290 29.700 -0.024 0.000 1.093 79 E HN 0.648 nan 8.360 nan 0.000 0.401 80 F N 3.949 123.922 119.950 0.038 0.000 2.404 80 F HA 0.167 4.694 4.527 -0.000 0.000 0.345 80 F C 1.456 177.324 175.800 0.114 0.000 1.110 80 F CA -0.514 57.498 58.000 0.019 0.000 1.130 80 F CB 1.118 39.893 39.000 -0.374 0.000 1.129 80 F HN 0.632 nan 8.300 nan 0.000 0.500 81 M N 1.765 121.644 119.600 0.465 0.000 2.082 81 M HA -0.131 4.349 4.480 -0.000 0.000 0.258 81 M C 0.605 177.216 176.300 0.518 0.000 1.069 81 M CA 2.102 57.679 55.300 0.462 0.000 1.102 81 M CB -0.036 32.858 32.600 0.490 0.000 1.336 81 M HN 0.691 nan 8.290 nan 0.000 0.404 82 T N -3.650 111.153 114.554 0.414 0.000 2.868 82 T HA 0.323 4.673 4.350 -0.000 0.000 0.306 82 T C 0.062 174.697 174.700 -0.109 0.000 1.224 82 T CA -0.872 61.302 62.100 0.123 0.000 1.012 82 T CB 0.342 69.192 68.868 -0.029 0.000 1.221 82 T HN 0.160 nan 8.240 nan 0.000 0.499 83 F N 1.471 121.363 119.950 -0.097 0.000 2.451 83 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 83 F C 2.409 177.845 175.800 -0.607 0.000 1.101 83 F CA 0.870 58.686 58.000 -0.306 0.000 1.436 83 F CB -0.197 38.694 39.000 -0.182 0.000 1.074 83 F HN 0.594 nan 8.300 nan 0.000 0.553 84 N N 0.093 118.629 118.700 -0.273 0.000 2.149 84 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 84 N C 1.475 176.737 175.510 -0.412 0.000 1.019 84 N CA 1.404 54.277 53.050 -0.295 0.000 0.857 84 N CB -0.603 37.594 38.487 -0.483 0.000 0.997 84 N HN 0.263 nan 8.380 nan 0.000 0.426 85 F N 1.352 121.176 119.950 -0.210 0.000 2.748 85 F HA 0.045 4.572 4.527 -0.000 0.000 0.299 85 F C 2.507 178.049 175.800 -0.430 0.000 1.154 85 F CA 0.050 57.926 58.000 -0.207 0.000 1.446 85 F CB -0.823 38.142 39.000 -0.058 0.000 1.112 85 F HN 0.029 nan 8.300 nan 0.000 0.584 86 S N -0.390 114.890 115.700 -0.700 0.000 2.428 86 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 86 S C 1.950 176.231 174.600 -0.532 0.000 1.014 86 S CA 0.530 58.024 58.200 -1.177 0.000 0.957 86 S CB -0.553 61.848 63.200 -1.332 0.000 0.784 86 S HN 0.393 nan 8.310 nan 0.000 0.499 87 M N 1.190 120.588 119.600 -0.336 0.000 2.144 87 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 87 M C 2.394 178.661 176.300 -0.055 0.000 1.067 87 M CA 1.629 56.869 55.300 -0.099 0.000 1.095 87 M CB -0.587 32.049 32.600 0.059 0.000 1.365 87 M HN 0.469 nan 8.290 nan 0.000 0.406 88 Q N -0.941 118.823 119.800 -0.059 0.000 2.500 88 Q HA -0.049 4.291 4.340 -0.000 0.000 0.213 88 Q C 1.121 177.091 176.000 -0.050 0.000 0.974 88 Q CA 1.035 56.822 55.803 -0.027 0.000 0.918 88 Q CB 0.056 28.792 28.738 -0.003 0.000 0.980 88 Q HN 0.540 nan 8.270 nan 0.000 0.505 89 A N -0.416 122.347 122.820 -0.095 0.000 2.635 89 A HA 0.196 4.516 4.320 -0.000 0.000 0.279 89 A C 1.231 178.776 177.584 -0.065 0.000 1.122 89 A CA -0.358 51.640 52.037 -0.066 0.000 0.965 89 A CB 0.111 19.098 19.000 -0.022 0.000 1.221 89 A HN 0.309 nan 8.150 nan 0.000 0.566 90 I N -0.105 120.423 120.570 -0.071 0.000 2.493 90 I HA -0.188 3.982 4.170 -0.000 0.000 0.254 90 I C 1.879 177.985 176.117 -0.019 0.000 1.160 90 I CA 1.949 63.224 61.300 -0.042 0.000 1.445 90 I CB 0.143 38.123 38.000 -0.033 0.000 1.086 90 I HN 0.497 nan 8.210 nan 0.000 0.433 91 D N -0.315 120.074 120.400 -0.018 0.000 2.178 91 D HA -0.246 4.394 4.640 -0.000 0.000 0.201 91 D C 2.100 178.411 176.300 0.018 0.000 0.980 91 D CA 1.134 55.132 54.000 -0.004 0.000 0.842 91 D CB 0.159 40.957 40.800 -0.004 0.000 0.948 91 D HN 0.251 nan 8.370 nan 0.000 0.472 92 Q N 0.074 119.887 119.800 0.021 0.000 2.050 92 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 92 Q C 2.539 178.582 176.000 0.071 0.000 0.980 92 Q CA 0.900 56.737 55.803 0.056 0.000 0.840 92 Q CB -0.625 28.155 28.738 0.070 0.000 0.898 92 Q HN 0.322 nan 8.270 nan 0.000 0.424 93 V N 1.087 120.997 119.914 -0.007 0.000 2.307 93 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 93 V C 2.303 178.444 176.094 0.078 0.000 1.045 93 V CA 1.267 63.540 62.300 -0.046 0.000 1.024 93 V CB -0.406 31.277 31.823 -0.234 0.000 0.651 93 V HN 0.237 nan 8.190 nan 0.000 0.449 94 I N 0.318 120.929 120.570 0.067 0.000 2.277 94 I HA -0.083 4.087 4.170 -0.000 0.000 0.243 94 I C 2.120 178.273 176.117 0.060 0.000 1.094 94 I CA 1.481 62.823 61.300 0.069 0.000 1.393 94 I CB -1.266 36.750 38.000 0.027 0.000 1.078 94 I HN 0.373 nan 8.210 nan 0.000 0.417 95 N N -0.089 118.640 118.700 0.047 0.000 2.402 95 N HA 0.014 4.754 4.740 -0.000 0.000 0.174 95 N C 1.890 177.441 175.510 0.069 0.000 1.027 95 N CA 0.686 53.764 53.050 0.047 0.000 0.891 95 N CB 0.397 38.901 38.487 0.028 0.000 1.016 95 N HN 0.180 nan 8.380 nan 0.000 0.439 96 S N 0.848 116.598 115.700 0.083 0.000 2.371 96 S HA 0.155 4.625 4.470 -0.000 0.000 0.219 96 S C 2.105 176.779 174.600 0.124 0.000 1.040 96 S CA 0.656 58.913 58.200 0.096 0.000 0.958 96 S CB -0.020 63.238 63.200 0.097 0.000 0.860 96 S HN 0.381 nan 8.310 nan 0.000 0.487 97 A N 1.846 124.760 122.820 0.156 0.000 1.841 97 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 97 A C 2.302 179.988 177.584 0.170 0.000 1.195 97 A CA 1.611 53.762 52.037 0.191 0.000 0.611 97 A CB -1.213 17.965 19.000 0.298 0.000 0.835 97 A HN 0.495 nan 8.150 nan 0.000 0.443 98 A N -0.886 122.030 122.820 0.159 0.000 2.014 98 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 98 A C 2.015 179.677 177.584 0.131 0.000 1.163 98 A CA 1.635 53.758 52.037 0.143 0.000 0.652 98 A CB -0.220 18.856 19.000 0.128 0.000 0.808 98 A HN 0.542 nan 8.150 nan 0.000 0.449 99 K N -1.668 118.806 120.400 0.123 0.000 2.348 99 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 99 K C 1.753 178.460 176.600 0.178 0.000 1.052 99 K CA 0.733 57.097 56.287 0.128 0.000 1.004 99 K CB 0.043 32.592 32.500 0.081 0.000 0.873 99 K HN 0.273 nan 8.250 nan 0.000 0.523 100 T N 1.087 115.738 114.554 0.161 0.000 2.653 100 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 100 T C 1.402 176.211 174.700 0.181 0.000 1.035 100 T CA 1.621 63.812 62.100 0.152 0.000 1.154 100 T CB -0.389 68.560 68.868 0.136 0.000 0.862 100 T HN 0.225 nan 8.240 nan 0.000 0.441 101 Y N 0.527 120.886 120.300 0.099 0.000 2.070 101 Y HA -0.244 4.306 4.550 -0.000 0.000 0.280 101 Y C 2.257 178.212 175.900 0.093 0.000 1.148 101 Y CA 1.319 59.469 58.100 0.084 0.000 1.125 101 Y CB -0.978 37.532 38.460 0.084 0.000 0.975 101 Y HN 0.291 nan 8.280 nan 0.000 0.492 102 Y N 0.327 120.638 120.300 0.017 0.000 2.040 102 Y HA -0.430 4.120 4.550 -0.000 0.000 0.275 102 Y C 2.495 178.340 175.900 -0.093 0.000 1.171 102 Y CA 2.774 60.838 58.100 -0.060 0.000 1.123 102 Y CB -0.586 37.886 38.460 0.020 0.000 0.963 102 Y HN 0.179 nan 8.280 nan 0.000 0.493 103 M N -0.615 119.055 119.600 0.117 0.000 2.279 103 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 103 M C 1.951 178.200 176.300 -0.086 0.000 1.062 103 M CA 1.841 57.161 55.300 0.033 0.000 1.099 103 M CB -0.558 32.097 32.600 0.091 0.000 1.394 103 M HN 0.457 nan 8.290 nan 0.000 0.426 104 S N -0.417 115.213 115.700 -0.116 0.000 2.605 104 S HA 0.274 4.744 4.470 -0.000 0.000 0.217 104 S C 1.415 175.884 174.600 -0.218 0.000 0.958 104 S CA 0.244 58.369 58.200 -0.125 0.000 0.919 104 S CB -0.407 62.744 63.200 -0.081 0.000 0.780 104 S HN 0.678 nan 8.310 nan 0.000 0.507 105 G N 0.622 109.231 108.800 -0.318 0.000 2.203 105 G HA2 0.016 3.976 3.960 -0.000 0.000 0.263 105 G HA3 0.016 3.976 3.960 -0.000 0.000 0.263 105 G C 1.045 175.706 174.900 -0.398 0.000 1.012 105 G CA 0.343 45.231 45.100 -0.353 0.000 0.749 105 G HN 1.913 nan 8.290 nan 0.000 0.512 106 G N -1.983 106.428 108.800 -0.648 0.000 2.179 106 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 106 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 106 G C 1.018 175.723 174.900 -0.326 0.000 0.990 106 G CA 0.697 45.300 45.100 -0.829 0.000 0.646 106 G HN 0.889 nan 8.290 nan 0.000 0.517 107 L N -0.335 120.761 121.223 -0.212 0.000 2.156 107 L HA 0.211 4.551 4.340 -0.000 0.000 0.208 107 L C 1.277 178.183 176.870 0.061 0.000 1.095 107 L CA 2.110 56.924 54.840 -0.044 0.000 0.770 107 L CB -0.180 41.851 42.059 -0.046 0.000 0.914 107 L HN 0.554 nan 8.230 nan 0.000 0.439 108 Q N 0.703 120.572 119.800 0.115 0.000 2.414 108 Q HA 0.365 4.705 4.340 -0.000 0.000 0.256 108 Q C -2.622 173.564 176.000 0.310 0.000 0.974 108 Q CA -1.672 54.233 55.803 0.170 0.000 0.723 108 Q CB 2.142 30.939 28.738 0.099 0.000 1.281 108 Q HN -0.061 nan 8.270 nan 0.000 0.470 109 P HA 0.373 nan 4.420 nan 0.000 0.283 109 P C -0.908 176.443 177.300 0.085 0.000 1.278 109 P CA -0.642 62.554 63.100 0.159 0.000 0.834 109 P CB 1.599 33.283 31.700 -0.026 0.000 1.150 110 V N 1.819 121.756 119.914 0.038 0.000 2.383 110 V HA 0.202 4.322 4.120 -0.000 0.000 0.264 110 V C -2.038 174.048 176.094 -0.013 0.000 1.001 110 V CA -1.367 60.955 62.300 0.037 0.000 0.828 110 V CB 1.202 33.076 31.823 0.084 0.000 1.069 110 V HN 0.506 nan 8.190 nan 0.000 0.451 111 P HA 0.206 nan 4.420 nan 0.000 0.226 111 P C -0.070 177.164 177.300 -0.110 0.000 1.783 111 P CA 0.358 63.417 63.100 -0.067 0.000 0.980 111 P CB 0.733 32.401 31.700 -0.053 0.000 1.967 112 I N 0.729 121.209 120.570 -0.149 0.000 2.793 112 I HA 0.441 4.611 4.170 -0.000 0.000 0.313 112 I C -0.853 175.051 176.117 -0.356 0.000 0.998 112 I CA -1.128 59.986 61.300 -0.311 0.000 1.140 112 I CB 2.145 39.879 38.000 -0.444 0.000 1.327 112 I HN -0.200 nan 8.210 nan 0.000 0.491 113 V N 5.488 125.102 119.914 -0.500 0.000 2.569 113 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 113 V C -1.118 174.666 176.094 -0.517 0.000 1.044 113 V CA -0.431 61.654 62.300 -0.358 0.000 0.874 113 V CB 1.571 33.279 31.823 -0.191 0.000 1.002 113 V HN 0.424 nan 8.190 nan 0.000 0.424 114 F N 4.913 124.878 119.950 0.026 0.000 2.420 114 F HA 0.840 5.367 4.527 -0.000 0.000 0.342 114 F C 0.547 176.462 175.800 0.193 0.000 1.113 114 F CA -0.576 57.461 58.000 0.061 0.000 1.059 114 F CB 1.408 40.531 39.000 0.205 0.000 1.128 114 F HN 0.549 nan 8.300 nan 0.000 0.475 115 R N 1.114 121.792 120.500 0.297 0.000 2.817 115 R HA 0.992 5.332 4.340 -0.000 0.000 0.268 115 R C -0.828 175.664 176.300 0.321 0.000 1.027 115 R CA -1.347 54.976 56.100 0.371 0.000 0.928 115 R CB 2.161 32.590 30.300 0.214 0.000 1.228 115 R HN 0.972 nan 8.270 nan 0.000 0.469 116 G N 0.387 109.455 108.800 0.446 0.000 2.337 116 G HA2 0.179 4.139 3.960 -0.000 0.000 0.310 116 G HA3 0.179 4.139 3.960 -0.000 0.000 0.310 116 G C -3.208 171.991 174.900 0.498 0.000 1.534 116 G CA -1.054 44.284 45.100 0.396 0.000 0.982 116 G HN 0.492 nan 8.290 nan 0.000 0.672 117 P HA 0.214 nan 4.420 nan 0.000 0.275 117 P C -0.655 176.780 177.300 0.225 0.000 1.227 117 P CA -0.209 62.975 63.100 0.140 0.000 0.781 117 P CB 1.296 32.924 31.700 -0.120 0.000 0.906 118 N N 0.897 119.672 118.700 0.125 0.000 2.242 118 N HA 0.495 5.235 4.740 -0.000 0.000 0.292 118 N C -0.373 175.143 175.510 0.010 0.000 1.125 118 N CA -0.022 53.111 53.050 0.138 0.000 0.783 118 N CB 1.946 40.472 38.487 0.064 0.000 1.558 118 N HN 0.678 nan 8.380 nan 0.000 0.472 119 G N 0.769 109.553 108.800 -0.027 0.000 2.660 119 G HA2 0.065 4.025 3.960 -0.000 0.000 0.247 119 G HA3 0.065 4.025 3.960 -0.000 0.000 0.247 119 G C -0.590 174.240 174.900 -0.116 0.000 1.328 119 G CA -0.333 44.690 45.100 -0.128 0.000 0.884 119 G HN 0.846 nan 8.290 nan 0.000 0.531 120 A N -0.249 122.494 122.820 -0.130 0.000 2.440 120 A HA 0.772 5.092 4.320 -0.000 0.000 0.251 120 A C 1.146 178.695 177.584 -0.057 0.000 1.089 120 A CA 1.525 53.508 52.037 -0.090 0.000 0.779 120 A CB 0.998 19.945 19.000 -0.088 0.000 1.022 120 A HN 2.321 nan 8.150 nan 0.000 0.492 121 S N 1.324 117.009 115.700 -0.026 0.000 3.641 121 S HA 0.705 5.175 4.470 -0.000 0.000 0.180 121 S C 0.241 174.840 174.600 -0.001 0.000 0.854 121 S CA 0.502 58.691 58.200 -0.019 0.000 1.343 121 S CB 0.396 63.603 63.200 0.013 0.000 0.685 121 S HN 2.090 nan 8.310 nan 0.000 0.724 122 A N -0.678 122.157 122.820 0.025 0.000 2.969 122 A HA 0.597 4.917 4.320 -0.000 0.000 0.303 122 A C 0.478 178.085 177.584 0.039 0.000 1.198 122 A CA 0.170 52.220 52.037 0.022 0.000 0.819 122 A CB -0.169 18.846 19.000 0.024 0.000 1.385 122 A HN 1.991 nan 8.150 nan 0.000 0.479 123 G N 0.225 109.043 108.800 0.030 0.000 2.132 123 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.234 123 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.234 123 G C 0.837 175.860 174.900 0.204 0.000 0.989 123 G CA 0.608 45.748 45.100 0.067 0.000 0.676 123 G HN 2.025 nan 8.290 nan 0.000 0.522 124 V N -3.056 116.939 119.914 0.135 0.000 3.596 124 V HA 0.690 4.810 4.120 -0.000 0.000 0.289 124 V C 1.431 177.580 176.094 0.091 0.000 1.336 124 V CA 0.619 62.971 62.300 0.087 0.000 1.137 124 V CB -0.633 31.232 31.823 0.070 0.000 0.966 124 V HN 2.442 nan 8.190 nan 0.000 0.428 125 A N 0.591 123.510 122.820 0.166 0.000 6.647 125 A HA 0.048 4.368 4.320 -0.000 0.000 0.236 125 A C 1.595 179.269 177.584 0.149 0.000 2.220 125 A CA 0.973 53.103 52.037 0.155 0.000 0.695 125 A CB -1.880 17.183 19.000 0.106 0.000 0.942 125 A HN 1.918 nan 8.150 nan 0.000 0.371 126 A N -1.637 121.270 122.820 0.146 0.000 2.019 126 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 126 A C 1.697 179.383 177.584 0.171 0.000 1.164 126 A CA 2.137 54.268 52.037 0.156 0.000 0.644 126 A CB -0.455 18.632 19.000 0.144 0.000 0.805 126 A HN 0.778 nan 8.150 nan 0.000 0.449 127 Q N -1.488 118.454 119.800 0.238 0.000 2.320 127 Q HA 0.062 4.402 4.340 -0.000 0.000 0.201 127 Q C -0.210 175.861 176.000 0.117 0.000 0.910 127 Q CA 0.277 56.208 55.803 0.213 0.000 0.946 127 Q CB 0.174 29.064 28.738 0.253 0.000 1.062 127 Q HN 0.845 nan 8.270 nan 0.000 0.503 128 H N -2.105 116.970 119.070 0.008 0.000 2.865 128 H HA 0.278 4.834 4.556 -0.000 0.000 0.247 128 H C 0.321 175.621 175.328 -0.047 0.000 1.181 128 H CA -0.208 55.815 56.048 -0.042 0.000 0.975 128 H CB 1.085 30.862 29.762 0.026 0.000 1.899 128 H HN -0.047 nan 8.280 nan 0.000 0.651 129 S N -0.534 115.181 115.700 0.025 0.000 2.733 129 S HA 0.073 4.543 4.470 -0.000 0.000 0.247 129 S C 0.618 175.093 174.600 -0.209 0.000 1.043 129 S CA -0.315 57.858 58.200 -0.045 0.000 1.066 129 S CB 0.927 64.125 63.200 -0.003 0.000 1.045 129 S HN 0.381 nan 8.310 nan 0.000 0.586 130 Q N 1.367 120.986 119.800 -0.301 0.000 2.392 130 Q HA 0.229 4.569 4.340 -0.000 0.000 0.262 130 Q C -0.353 175.242 176.000 -0.674 0.000 1.003 130 Q CA 0.053 55.430 55.803 -0.709 0.000 0.888 130 Q CB 0.669 28.887 28.738 -0.867 0.000 1.260 130 Q HN 0.456 nan 8.270 nan 0.000 0.435 131 C N 3.689 122.455 119.300 -0.889 0.000 2.370 131 C HA 0.494 4.954 4.460 -0.000 0.000 0.354 131 C C 0.052 174.521 174.990 -0.868 0.000 1.218 131 C CA -0.507 58.149 59.018 -0.604 0.000 2.154 131 C CB -0.285 27.209 27.740 -0.411 0.000 2.391 131 C HN 0.982 nan 8.230 nan 0.000 0.540 132 F N 3.201 122.986 119.950 -0.276 0.000 2.688 132 F HA 0.303 4.830 4.527 -0.000 0.000 0.310 132 F C 1.925 177.695 175.800 -0.050 0.000 1.098 132 F CA 0.460 58.327 58.000 -0.221 0.000 1.228 132 F CB -0.149 38.828 39.000 -0.039 0.000 1.042 132 F HN 0.759 nan 8.300 nan 0.000 0.557 133 A N 0.568 123.396 122.820 0.014 0.000 1.883 133 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 133 A C 2.429 180.056 177.584 0.071 0.000 1.186 133 A CA 2.119 54.155 52.037 -0.003 0.000 0.624 133 A CB -0.971 17.927 19.000 -0.170 0.000 0.822 133 A HN 0.301 nan 8.150 nan 0.000 0.444 134 A N -1.916 120.945 122.820 0.069 0.000 1.968 134 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 134 A C 1.901 179.668 177.584 0.305 0.000 1.169 134 A CA 1.297 53.431 52.037 0.162 0.000 0.638 134 A CB -0.677 18.420 19.000 0.160 0.000 0.812 134 A HN 0.688 nan 8.150 nan 0.000 0.446 135 W N -0.660 120.635 121.300 -0.008 0.000 2.352 135 W HA -0.109 4.551 4.660 -0.000 0.000 0.322 135 W C 2.221 178.701 176.519 -0.066 0.000 1.208 135 W CA 1.324 58.620 57.345 -0.081 0.000 1.286 135 W CB -1.542 27.823 29.460 -0.159 0.000 1.167 135 W HN 0.482 nan 8.180 nan 0.000 0.469 136 Y N -0.149 120.357 120.300 0.344 0.000 2.181 136 Y HA -0.094 4.456 4.550 -0.000 0.000 0.288 136 Y C 2.678 178.657 175.900 0.133 0.000 1.146 136 Y CA 1.681 59.890 58.100 0.182 0.000 1.164 136 Y CB -1.385 37.131 38.460 0.093 0.000 0.982 136 Y HN -0.026 nan 8.280 nan 0.000 0.515 137 G N -1.823 107.133 108.800 0.260 0.000 2.498 137 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 137 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 137 G C 1.233 176.225 174.900 0.154 0.000 1.119 137 G CA 0.986 46.181 45.100 0.158 0.000 0.766 137 G HN 0.506 nan 8.290 nan 0.000 0.552 138 H N -0.759 118.359 119.070 0.081 0.000 2.559 138 H HA 0.134 4.690 4.556 -0.000 0.000 0.273 138 H C 0.198 175.533 175.328 0.012 0.000 1.000 138 H CA 0.034 56.102 56.048 0.034 0.000 1.195 138 H CB -0.154 29.611 29.762 0.005 0.000 1.368 138 H HN 0.200 nan 8.280 nan 0.000 0.592 139 C N 3.983 123.292 119.300 0.015 0.000 2.271 139 C HA 0.344 4.804 4.460 -0.000 0.000 0.323 139 C C -2.197 172.775 174.990 -0.030 0.000 1.245 139 C CA -1.827 57.172 59.018 -0.032 0.000 1.548 139 C CB 1.037 28.809 27.740 0.054 0.000 2.214 139 C HN 0.376 nan 8.230 nan 0.000 0.477 140 P HA 0.239 nan 4.420 nan 0.000 0.267 140 P C 0.948 178.240 177.300 -0.014 0.000 1.200 140 P CA 1.430 64.491 63.100 -0.064 0.000 0.772 140 P CB 0.441 32.065 31.700 -0.126 0.000 0.855 141 G N -0.103 108.711 108.800 0.023 0.000 2.217 141 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 141 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 141 G C -0.290 174.660 174.900 0.084 0.000 0.990 141 G CA -0.175 44.967 45.100 0.070 0.000 0.627 141 G HN 0.528 nan 8.290 nan 0.000 0.522 142 L N 0.525 121.796 121.223 0.079 0.000 2.352 142 L HA 0.820 5.160 4.340 -0.000 0.000 0.269 142 L C 0.220 177.134 176.870 0.073 0.000 1.034 142 L CA -0.843 54.058 54.840 0.102 0.000 0.806 142 L CB 1.624 43.766 42.059 0.138 0.000 1.244 142 L HN 0.149 nan 8.230 nan 0.000 0.447 143 K N 0.930 121.371 120.400 0.069 0.000 2.244 143 K HA 0.681 5.001 4.320 -0.000 0.000 0.260 143 K C -1.463 175.164 176.600 0.046 0.000 0.951 143 K CA -0.490 55.824 56.287 0.046 0.000 0.826 143 K CB 1.793 34.309 32.500 0.028 0.000 1.108 143 K HN 0.290 nan 8.250 nan 0.000 0.433 144 V N 4.191 124.125 119.914 0.032 0.000 2.448 144 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 144 V C -0.599 175.487 176.094 -0.013 0.000 1.025 144 V CA -0.885 61.420 62.300 0.007 0.000 0.859 144 V CB 1.410 33.249 31.823 0.027 0.000 0.988 144 V HN 0.573 nan 8.190 nan 0.000 0.431 145 V N 1.820 121.724 119.914 -0.017 0.000 2.823 145 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 145 V C -0.321 175.773 176.094 -0.001 0.000 1.072 145 V CA -0.459 61.839 62.300 -0.005 0.000 0.937 145 V CB 2.189 34.022 31.823 0.015 0.000 1.013 145 V HN 0.815 nan 8.190 nan 0.000 0.430 146 S N 5.648 121.365 115.700 0.029 0.000 2.524 146 S HA 0.591 5.061 4.470 -0.000 0.000 0.227 146 S C -2.510 172.177 174.600 0.146 0.000 1.304 146 S CA -1.007 57.247 58.200 0.090 0.000 1.185 146 S CB 1.229 64.501 63.200 0.119 0.000 1.104 146 S HN 0.907 nan 8.310 nan 0.000 0.475 147 P HA 0.207 nan 4.420 nan 0.000 0.272 147 P C -0.228 177.197 177.300 0.209 0.000 1.240 147 P CA -0.265 62.921 63.100 0.144 0.000 0.791 147 P CB 0.696 32.456 31.700 0.100 0.000 0.978 148 W N 3.504 124.787 121.300 -0.029 0.000 3.705 148 W HA 0.098 4.758 4.660 -0.000 0.000 0.224 148 W C 0.238 176.665 176.519 -0.153 0.000 0.882 148 W CA 0.875 58.183 57.345 -0.062 0.000 2.321 148 W CB -1.071 28.355 29.460 -0.057 0.000 1.107 148 W HN 0.401 nan 8.180 nan 0.000 0.692 149 N N 0.330 118.422 118.700 -1.013 0.000 2.418 149 N HA 0.208 4.948 4.740 -0.000 0.000 0.283 149 N C 0.842 175.859 175.510 -0.822 0.000 1.267 149 N CA 0.542 52.535 53.050 -1.762 0.000 0.975 149 N CB 0.689 37.572 38.487 -2.673 0.000 1.167 149 N HN 0.001 nan 8.380 nan 0.000 0.581 150 S N -0.631 114.602 115.700 -0.778 0.000 2.351 150 S HA -0.238 4.232 4.470 -0.000 0.000 0.220 150 S C 1.417 176.012 174.600 -0.007 0.000 1.035 150 S CA 1.329 59.357 58.200 -0.286 0.000 1.031 150 S CB -0.760 62.281 63.200 -0.265 0.000 0.928 150 S HN 0.711 nan 8.310 nan 0.000 0.433 151 E N 0.952 121.220 120.200 0.113 0.000 2.055 151 E HA -0.281 4.069 4.350 -0.000 0.000 0.209 151 E C 1.679 178.464 176.600 0.309 0.000 1.036 151 E CA 1.789 58.354 56.400 0.276 0.000 0.849 151 E CB -0.281 29.494 29.700 0.124 0.000 0.767 151 E HN 0.287 nan 8.360 nan 0.000 0.461 152 D N -0.211 120.264 120.400 0.126 0.000 2.303 152 D HA -0.294 4.346 4.640 -0.000 0.000 0.190 152 D C 1.751 178.118 176.300 0.112 0.000 1.011 152 D CA 2.163 56.224 54.000 0.101 0.000 0.860 152 D CB -0.692 40.138 40.800 0.050 0.000 0.961 152 D HN 0.367 nan 8.370 nan 0.000 0.453 153 A N 0.255 123.117 122.820 0.071 0.000 1.908 153 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 153 A C 2.073 179.731 177.584 0.123 0.000 1.181 153 A CA 2.354 54.441 52.037 0.083 0.000 0.627 153 A CB -0.556 18.474 19.000 0.050 0.000 0.818 153 A HN 0.296 nan 8.150 nan 0.000 0.445 154 K N -0.722 119.793 120.400 0.191 0.000 2.025 154 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 154 K C 2.031 178.783 176.600 0.253 0.000 1.049 154 K CA 1.329 57.766 56.287 0.251 0.000 0.933 154 K CB -0.616 32.113 32.500 0.381 0.000 0.714 154 K HN 0.334 nan 8.250 nan 0.000 0.438 155 G N 1.178 110.161 108.800 0.305 0.000 2.462 155 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 155 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 155 G C 1.386 176.235 174.900 -0.086 0.000 1.121 155 G CA 0.730 45.783 45.100 -0.079 0.000 0.758 155 G HN 0.254 nan 8.290 nan 0.000 0.559 156 L N -0.868 120.359 121.223 0.006 0.000 2.357 156 L HA 0.286 4.626 4.340 -0.000 0.000 0.211 156 L C 2.453 179.332 176.870 0.014 0.000 1.075 156 L CA -0.071 54.769 54.840 -0.000 0.000 0.830 156 L CB -0.074 42.001 42.059 0.027 0.000 0.996 156 L HN 0.146 nan 8.230 nan 0.000 0.467 157 I N 0.545 121.140 120.570 0.041 0.000 2.315 157 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 157 I C 2.357 178.483 176.117 0.015 0.000 1.117 157 I CA 1.631 62.953 61.300 0.036 0.000 1.404 157 I CB -0.116 37.916 38.000 0.053 0.000 1.071 157 I HN 0.077 nan 8.210 nan 0.000 0.419 158 K N -0.319 120.094 120.400 0.021 0.000 1.985 158 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 158 K C 2.310 178.894 176.600 -0.026 0.000 1.047 158 K CA 1.778 58.066 56.287 0.003 0.000 0.932 158 K CB -0.522 31.991 32.500 0.021 0.000 0.716 158 K HN 0.181 nan 8.250 nan 0.000 0.439 159 S N 0.478 116.150 115.700 -0.046 0.000 2.374 159 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 159 S C 2.019 176.596 174.600 -0.039 0.000 1.037 159 S CA 1.456 59.624 58.200 -0.053 0.000 1.024 159 S CB -0.275 62.883 63.200 -0.069 0.000 0.861 159 S HN 0.464 nan 8.310 nan 0.000 0.456 160 A N 1.026 123.829 122.820 -0.028 0.000 1.897 160 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 160 A C 2.015 179.572 177.584 -0.046 0.000 1.181 160 A CA 1.019 53.040 52.037 -0.028 0.000 0.620 160 A CB -0.603 18.391 19.000 -0.010 0.000 0.821 160 A HN 0.530 nan 8.150 nan 0.000 0.443 161 I N -1.046 119.495 120.570 -0.048 0.000 2.208 161 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 161 I C 2.715 178.798 176.117 -0.056 0.000 1.097 161 I CA 1.561 62.822 61.300 -0.064 0.000 1.363 161 I CB -0.327 37.637 38.000 -0.059 0.000 1.051 161 I HN 0.245 nan 8.210 nan 0.000 0.413 162 R N 0.598 121.071 120.500 -0.044 0.000 2.148 162 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 162 R C 0.976 177.249 176.300 -0.045 0.000 1.103 162 R CA 0.602 56.677 56.100 -0.040 0.000 0.983 162 R CB -0.212 30.067 30.300 -0.036 0.000 0.874 162 R HN 0.327 nan 8.270 nan 0.000 0.451 163 D N -0.245 120.126 120.400 -0.048 0.000 2.339 163 D HA -0.022 4.618 4.640 -0.000 0.000 0.245 163 D C -0.134 176.128 176.300 -0.062 0.000 1.115 163 D CA 0.113 54.082 54.000 -0.051 0.000 0.917 163 D CB 0.685 41.458 40.800 -0.044 0.000 1.192 163 D HN 0.006 nan 8.370 nan 0.000 0.428 164 N N 2.365 121.020 118.700 -0.075 0.000 2.276 164 N HA 0.080 4.820 4.740 -0.000 0.000 0.212 164 N C -0.621 174.822 175.510 -0.111 0.000 1.127 164 N CA -0.042 52.952 53.050 -0.092 0.000 0.834 164 N CB 0.182 38.601 38.487 -0.113 0.000 1.014 164 N HN 0.406 nan 8.380 nan 0.000 0.491 165 N N 0.449 119.097 118.700 -0.086 0.000 2.509 165 N HA 0.407 5.147 4.740 -0.000 0.000 0.280 165 N C -2.981 172.519 175.510 -0.017 0.000 1.306 165 N CA -1.265 51.746 53.050 -0.066 0.000 0.782 165 N CB 1.974 40.418 38.487 -0.072 0.000 1.493 165 N HN -0.136 nan 8.380 nan 0.000 0.498 166 P HA 0.180 nan 4.420 nan 0.000 0.276 166 P C -0.687 176.673 177.300 0.101 0.000 1.235 166 P CA -0.002 63.150 63.100 0.086 0.000 0.772 166 P CB 0.751 32.583 31.700 0.220 0.000 0.871 167 V N 4.492 124.452 119.914 0.077 0.000 2.588 167 V HA 0.307 4.427 4.120 -0.000 0.000 0.304 167 V C 0.006 176.191 176.094 0.151 0.000 1.042 167 V CA -0.782 61.568 62.300 0.083 0.000 0.877 167 V CB 2.590 34.427 31.823 0.023 0.000 0.996 167 V HN 0.200 nan 8.190 nan 0.000 0.425 168 V N 5.118 125.111 119.914 0.130 0.000 2.384 168 V HA 0.458 4.578 4.120 -0.000 0.000 0.287 168 V C -0.270 175.857 176.094 0.056 0.000 1.020 168 V CA -0.554 61.827 62.300 0.135 0.000 0.850 168 V CB 1.909 33.653 31.823 -0.133 0.000 0.987 168 V HN 0.615 nan 8.190 nan 0.000 0.436 169 V N 6.806 126.818 119.914 0.162 0.000 2.328 169 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 169 V C 0.006 176.162 176.094 0.104 0.000 1.021 169 V CA -0.434 61.934 62.300 0.113 0.000 0.838 169 V CB 1.391 33.303 31.823 0.149 0.000 0.999 169 V HN 0.661 nan 8.190 nan 0.000 0.447 170 L N 5.641 126.831 121.223 -0.056 0.000 2.375 170 L HA 0.375 4.715 4.340 -0.000 0.000 0.276 170 L C 0.683 177.592 176.870 0.064 0.000 1.162 170 L CA -0.054 54.728 54.840 -0.097 0.000 0.991 170 L CB -0.156 41.795 42.059 -0.181 0.000 1.315 170 L HN 0.657 nan 8.230 nan 0.000 0.431 171 E N 1.752 122.044 120.200 0.153 0.000 2.371 171 E HA 0.170 4.520 4.350 -0.000 0.000 0.257 171 E C -0.442 176.145 176.600 -0.021 0.000 1.134 171 E CA -0.457 56.012 56.400 0.115 0.000 0.919 171 E CB 0.900 30.750 29.700 0.249 0.000 1.025 171 E HN 0.403 nan 8.360 nan 0.000 0.438 172 N N 0.312 118.922 118.700 -0.151 0.000 2.362 172 N HA -0.012 4.728 4.740 -0.000 0.000 0.298 172 N C 0.310 175.450 175.510 -0.616 0.000 1.048 172 N CA -0.252 52.648 53.050 -0.250 0.000 0.858 172 N CB 1.202 39.622 38.487 -0.112 0.000 1.218 172 N HN 0.460 nan 8.380 nan 0.000 0.488 173 E N 2.939 122.791 120.200 -0.580 0.000 2.158 173 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 173 E C 0.961 177.291 176.600 -0.450 0.000 0.982 173 E CA 0.835 56.763 56.400 -0.787 0.000 0.823 173 E CB 0.139 29.507 29.700 -0.553 0.000 0.766 173 E HN 0.688 nan 8.360 nan 0.000 0.468 174 L N 0.285 121.363 121.223 -0.242 0.000 2.554 174 L HA -0.008 4.332 4.340 -0.000 0.000 0.226 174 L C 2.122 178.958 176.870 -0.057 0.000 1.137 174 L CA 0.059 54.840 54.840 -0.099 0.000 0.863 174 L CB -0.116 41.916 42.059 -0.045 0.000 0.985 174 L HN 0.121 nan 8.230 nan 0.000 0.451 175 M N -1.614 117.922 119.600 -0.106 0.000 2.541 175 M HA -0.026 4.454 4.480 -0.000 0.000 0.252 175 M C 1.814 178.177 176.300 0.105 0.000 1.125 175 M CA 0.863 56.171 55.300 0.013 0.000 1.091 175 M CB -0.570 32.039 32.600 0.016 0.000 1.420 175 M HN 0.139 nan 8.290 nan 0.000 0.486 176 Y N 0.453 120.760 120.300 0.012 0.000 2.242 176 Y HA -0.013 4.537 4.550 -0.000 0.000 0.291 176 Y C 2.506 178.417 175.900 0.019 0.000 1.137 176 Y CA 1.264 59.373 58.100 0.014 0.000 1.181 176 Y CB -1.339 37.131 38.460 0.017 0.000 0.989 176 Y HN 0.261 nan 8.280 nan 0.000 0.527 177 G N -0.905 108.005 108.800 0.182 0.000 2.712 177 G HA2 0.067 4.027 3.960 -0.000 0.000 0.212 177 G HA3 0.067 4.027 3.960 -0.000 0.000 0.212 177 G C 0.227 175.151 174.900 0.040 0.000 1.142 177 G CA -0.001 45.155 45.100 0.094 0.000 0.789 177 G HN 0.064 nan 8.290 nan 0.000 0.535 178 V N 3.841 123.782 119.914 0.045 0.000 2.446 178 V HA 0.183 4.303 4.120 -0.000 0.000 0.276 178 V C -1.700 174.360 176.094 -0.057 0.000 1.030 178 V CA -1.455 60.821 62.300 -0.040 0.000 1.033 178 V CB 1.216 33.023 31.823 -0.026 0.000 0.993 178 V HN 0.141 nan 8.190 nan 0.000 0.477 179 P HA 0.392 nan 4.420 nan 0.000 0.280 179 P C -1.068 176.037 177.300 -0.325 0.000 1.244 179 P CA -0.087 62.927 63.100 -0.144 0.000 0.784 179 P CB 0.788 32.413 31.700 -0.125 0.000 0.913 180 F N -0.278 119.600 119.950 -0.119 0.000 2.620 180 F HA 0.311 4.838 4.527 -0.000 0.000 0.320 180 F C 0.757 176.539 175.800 -0.030 0.000 1.069 180 F CA -1.115 56.825 58.000 -0.100 0.000 0.953 180 F CB 1.400 40.302 39.000 -0.163 0.000 1.322 180 F HN 0.173 nan 8.300 nan 0.000 0.479 181 E N 1.212 121.539 120.200 0.212 0.000 2.328 181 E HA 0.087 4.437 4.350 -0.000 0.000 0.265 181 E C -1.274 175.466 176.600 0.234 0.000 1.057 181 E CA 0.335 56.834 56.400 0.165 0.000 0.916 181 E CB -0.020 29.749 29.700 0.116 0.000 0.993 181 E HN 0.348 nan 8.360 nan 0.000 0.446 182 F N 8.015 127.960 119.950 -0.008 0.000 2.318 182 F HA 0.352 4.879 4.527 -0.000 0.000 0.356 182 F C -2.039 173.708 175.800 -0.088 0.000 1.109 182 F CA -3.052 54.910 58.000 -0.063 0.000 1.234 182 F CB 0.332 39.295 39.000 -0.062 0.000 1.545 182 F HN 0.372 nan 8.300 nan 0.000 0.534 183 P HA -0.034 nan 4.420 nan 0.000 0.264 183 P C -2.123 174.975 177.300 -0.336 0.000 1.179 183 P CA -0.760 62.222 63.100 -0.197 0.000 0.763 183 P CB 0.418 32.013 31.700 -0.175 0.000 0.806 184 P HA -0.217 nan 4.420 nan 0.000 0.216 184 P C 1.456 178.585 177.300 -0.284 0.000 1.153 184 P CA 1.566 64.543 63.100 -0.205 0.000 0.858 184 P CB -0.025 31.611 31.700 -0.107 0.000 0.789 185 E N 0.596 120.648 120.200 -0.248 0.000 2.136 185 E HA -0.272 4.078 4.350 -0.000 0.000 0.208 185 E C 1.969 178.302 176.600 -0.446 0.000 1.035 185 E CA 1.950 58.207 56.400 -0.238 0.000 0.838 185 E CB -0.705 28.903 29.700 -0.152 0.000 0.748 185 E HN 0.185 nan 8.360 nan 0.000 0.459 186 A N 0.191 122.502 122.820 -0.848 0.000 2.015 186 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 186 A C 1.995 178.892 177.584 -1.146 0.000 1.163 186 A CA 1.434 52.518 52.037 -1.589 0.000 0.646 186 A CB -0.367 17.487 19.000 -1.910 0.000 0.806 186 A HN 0.383 nan 8.150 nan 0.000 0.448 187 Q N 0.323 119.630 119.800 -0.822 0.000 2.291 187 Q HA -0.006 4.334 4.340 -0.000 0.000 0.205 187 Q C 1.205 177.131 176.000 -0.122 0.000 0.970 187 Q CA 0.608 56.237 55.803 -0.289 0.000 0.876 187 Q CB -0.196 28.470 28.738 -0.120 0.000 0.935 187 Q HN 0.577 nan 8.270 nan 0.000 0.455 188 S N 1.102 116.709 115.700 -0.154 0.000 2.558 188 S HA -0.093 4.377 4.470 -0.000 0.000 0.291 188 S C 0.932 175.554 174.600 0.037 0.000 1.306 188 S CA -0.090 58.088 58.200 -0.037 0.000 1.056 188 S CB 0.680 63.869 63.200 -0.019 0.000 0.836 188 S HN 0.390 nan 8.310 nan 0.000 0.504 189 K N 1.949 122.377 120.400 0.047 0.000 2.525 189 K HA 0.079 4.399 4.320 -0.000 0.000 0.192 189 K C -0.270 176.379 176.600 0.081 0.000 1.029 189 K CA 0.961 57.290 56.287 0.069 0.000 1.029 189 K CB 0.083 32.615 32.500 0.053 0.000 0.814 189 K HN 0.569 nan 8.250 nan 0.000 0.503 190 D N 0.463 120.917 120.400 0.091 0.000 2.538 190 D HA 0.022 4.662 4.640 -0.000 0.000 0.231 190 D C -0.868 175.502 176.300 0.118 0.000 1.229 190 D CA -0.440 53.607 54.000 0.079 0.000 0.828 190 D CB -0.141 40.688 40.800 0.048 0.000 1.035 190 D HN 0.139 nan 8.370 nan 0.000 0.495 191 F N 1.829 121.769 119.950 -0.017 0.000 2.506 191 F HA 0.291 4.818 4.527 -0.000 0.000 0.371 191 F C -0.682 175.114 175.800 -0.007 0.000 1.078 191 F CA -0.515 57.470 58.000 -0.024 0.000 1.195 191 F CB 0.372 39.348 39.000 -0.041 0.000 1.099 191 F HN -0.214 nan 8.300 nan 0.000 0.548 192 L N 7.933 128.823 121.223 -0.555 0.000 2.439 192 L HA 0.440 4.780 4.340 -0.000 0.000 0.270 192 L C -0.759 175.791 176.870 -0.533 0.000 0.972 192 L CA -0.636 53.946 54.840 -0.430 0.000 0.836 192 L CB 1.811 43.754 42.059 -0.194 0.000 1.255 192 L HN 0.450 nan 8.230 nan 0.000 0.404 193 I N 6.458 126.743 120.570 -0.476 0.000 2.297 193 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 193 I C -1.825 174.198 176.117 -0.157 0.000 1.033 193 I CA -1.718 59.402 61.300 -0.300 0.000 1.253 193 I CB 1.568 39.434 38.000 -0.223 0.000 1.396 193 I HN 0.393 nan 8.210 nan 0.000 0.476 194 P HA 0.096 nan 4.420 nan 0.000 0.264 194 P C -0.232 177.039 177.300 -0.048 0.000 1.193 194 P CA 0.134 63.191 63.100 -0.072 0.000 0.763 194 P CB 0.682 32.349 31.700 -0.054 0.000 0.810 195 I N 2.308 122.856 120.570 -0.038 0.000 2.618 195 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 195 I C 1.602 177.711 176.117 -0.013 0.000 1.146 195 I CA 1.217 62.504 61.300 -0.021 0.000 1.425 195 I CB -0.096 37.893 38.000 -0.017 0.000 1.383 195 I HN 0.757 nan 8.210 nan 0.000 0.562 196 G N 4.482 113.279 108.800 -0.006 0.000 2.154 196 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.186 196 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.186 196 G C -0.043 174.857 174.900 -0.000 0.000 1.000 196 G CA -0.649 44.450 45.100 -0.002 0.000 0.664 196 G HN 0.468 nan 8.290 nan 0.000 0.513 197 K N 0.487 120.887 120.400 -0.000 0.000 2.471 197 K HA 0.725 5.045 4.320 -0.000 0.000 0.252 197 K C 0.474 177.082 176.600 0.013 0.000 0.938 197 K CA 0.079 56.368 56.287 0.004 0.000 0.796 197 K CB 2.100 34.598 32.500 -0.002 0.000 1.161 197 K HN 0.534 nan 8.250 nan 0.000 0.425 198 A N 2.812 125.643 122.820 0.017 0.000 2.346 198 A HA 0.278 4.598 4.320 -0.000 0.000 0.255 198 A C -0.186 177.418 177.584 0.032 0.000 1.113 198 A CA 0.149 52.202 52.037 0.027 0.000 0.798 198 A CB 0.329 19.342 19.000 0.023 0.000 1.073 198 A HN 0.658 nan 8.150 nan 0.000 0.502 199 K N 0.112 120.539 120.400 0.044 0.000 2.482 199 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 199 K C -1.586 175.043 176.600 0.048 0.000 0.936 199 K CA -0.383 55.936 56.287 0.054 0.000 0.791 199 K CB 1.152 33.702 32.500 0.083 0.000 1.213 199 K HN 0.546 nan 8.250 nan 0.000 0.428 200 I N 5.252 125.847 120.570 0.042 0.000 2.243 200 I HA 0.054 4.224 4.170 -0.000 0.000 0.297 200 I C 0.920 177.066 176.117 0.048 0.000 1.161 200 I CA -0.262 61.057 61.300 0.033 0.000 1.298 200 I CB 0.768 38.782 38.000 0.023 0.000 1.475 200 I HN 0.627 nan 8.210 nan 0.000 0.561 201 E N 4.891 125.122 120.200 0.052 0.000 2.472 201 E HA -0.078 4.272 4.350 -0.000 0.000 0.200 201 E C 0.700 177.341 176.600 0.068 0.000 1.046 201 E CA 0.566 57.017 56.400 0.084 0.000 0.871 201 E CB 0.089 29.843 29.700 0.091 0.000 0.806 201 E HN 0.514 nan 8.360 nan 0.000 0.533 202 R N 1.061 121.585 120.500 0.041 0.000 2.745 202 R HA 0.036 4.376 4.340 -0.000 0.000 0.290 202 R C -0.909 175.407 176.300 0.026 0.000 1.260 202 R CA -0.396 55.726 56.100 0.037 0.000 1.045 202 R CB 0.811 31.131 30.300 0.032 0.000 1.257 202 R HN -0.186 nan 8.270 nan 0.000 0.400 203 Q N 1.311 121.126 119.800 0.025 0.000 2.386 203 Q HA 0.347 4.687 4.340 -0.000 0.000 0.282 203 Q C 0.296 176.304 176.000 0.014 0.000 1.050 203 Q CA 0.610 56.422 55.803 0.015 0.000 0.918 203 Q CB 1.489 30.233 28.738 0.011 0.000 1.266 203 Q HN 0.833 nan 8.270 nan 0.000 0.423 204 G N -0.796 108.007 108.800 0.006 0.000 2.608 204 G HA2 0.444 4.404 3.960 -0.000 0.000 0.291 204 G HA3 0.444 4.404 3.960 -0.000 0.000 0.291 204 G C -0.197 174.690 174.900 -0.022 0.000 1.425 204 G CA -0.038 45.066 45.100 0.008 0.000 0.787 204 G HN 0.506 nan 8.290 nan 0.000 0.484 205 T N -3.814 110.705 114.554 -0.059 0.000 3.009 205 T HA 0.230 4.580 4.350 -0.000 0.000 0.267 205 T C 1.176 175.765 174.700 -0.185 0.000 0.942 205 T CA 0.451 62.464 62.100 -0.144 0.000 0.883 205 T CB 0.139 68.879 68.868 -0.213 0.000 1.192 205 T HN 0.438 nan 8.240 nan 0.000 0.524 206 H N 0.195 119.267 119.070 0.005 0.000 2.476 206 H HA 0.623 5.179 4.556 -0.000 0.000 0.292 206 H C 0.326 175.648 175.328 -0.010 0.000 1.019 206 H CA 0.352 56.392 56.048 -0.013 0.000 1.330 206 H CB 0.853 30.583 29.762 -0.054 0.000 1.451 206 H HN 0.305 nan 8.280 nan 0.000 0.535 207 I N -0.010 120.632 120.570 0.120 0.000 2.913 207 I HA 0.229 4.399 4.170 -0.000 0.000 0.302 207 I C -1.039 175.121 176.117 0.072 0.000 1.246 207 I CA -0.680 60.677 61.300 0.094 0.000 1.010 207 I CB 2.387 40.411 38.000 0.041 0.000 1.259 207 I HN -0.088 nan 8.210 nan 0.000 0.434 208 T N 5.079 119.679 114.554 0.077 0.000 2.767 208 T HA 0.491 4.841 4.350 -0.000 0.000 0.284 208 T C -0.716 174.007 174.700 0.038 0.000 0.973 208 T CA -0.397 61.732 62.100 0.049 0.000 0.996 208 T CB 1.220 70.115 68.868 0.045 0.000 0.927 208 T HN 0.238 nan 8.240 nan 0.000 0.456 209 V N 4.396 124.322 119.914 0.020 0.000 2.349 209 V HA 0.345 4.465 4.120 -0.000 0.000 0.284 209 V C -0.032 176.059 176.094 -0.006 0.000 1.014 209 V CA -0.860 61.445 62.300 0.008 0.000 0.826 209 V CB 1.273 33.095 31.823 -0.002 0.000 1.009 209 V HN 0.712 nan 8.190 nan 0.000 0.431 210 V N 3.687 123.603 119.914 0.004 0.000 2.481 210 V HA 0.769 4.889 4.120 -0.000 0.000 0.286 210 V C 0.298 176.390 176.094 -0.002 0.000 1.042 210 V CA 0.181 62.484 62.300 0.005 0.000 0.928 210 V CB 1.609 33.447 31.823 0.025 0.000 0.986 210 V HN 0.891 nan 8.190 nan 0.000 0.462 211 S N 1.952 117.645 115.700 -0.012 0.000 2.643 211 S HA 0.743 5.213 4.470 -0.000 0.000 0.270 211 S C -1.523 173.095 174.600 0.029 0.000 1.166 211 S CA -0.626 57.559 58.200 -0.024 0.000 0.815 211 S CB 1.742 64.873 63.200 -0.116 0.000 1.139 211 S HN 1.187 nan 8.310 nan 0.000 0.472 212 H N -0.361 118.668 119.070 -0.067 0.000 3.012 212 H HA 0.848 5.404 4.556 -0.000 0.000 0.367 212 H C -0.114 175.192 175.328 -0.037 0.000 1.211 212 H CA 0.136 56.159 56.048 -0.042 0.000 1.139 212 H CB 1.043 30.797 29.762 -0.014 0.000 1.838 212 H HN 0.797 nan 8.280 nan 0.000 0.550 213 S N 0.239 115.937 115.700 -0.003 0.000 3.443 213 S HA -0.340 4.130 4.470 -0.000 0.000 0.635 213 S C 1.776 176.339 174.600 -0.062 0.000 2.555 213 S CA 1.251 59.453 58.200 0.004 0.000 2.778 213 S CB -0.841 62.303 63.200 -0.092 0.000 0.331 213 S HN 1.209 nan 8.310 nan 0.000 1.765 214 R N 2.283 122.788 120.500 0.008 0.000 2.112 214 R HA -0.110 4.230 4.340 -0.000 0.000 0.242 214 R C -0.821 175.434 176.300 -0.074 0.000 1.137 214 R CA 2.553 58.695 56.100 0.071 0.000 0.944 214 R CB -1.442 28.882 30.300 0.040 0.000 0.857 214 R HN 0.584 nan 8.270 nan 0.000 0.435 215 P HA -0.121 nan 4.420 nan 0.000 0.224 215 P C 1.258 178.434 177.300 -0.207 0.000 1.142 215 P CA 0.818 63.898 63.100 -0.033 0.000 0.778 215 P CB -0.069 31.581 31.700 -0.084 0.000 0.764 216 V N 0.663 120.309 119.914 -0.446 0.000 2.332 216 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 216 V C 2.789 178.439 176.094 -0.740 0.000 1.055 216 V CA 2.541 64.419 62.300 -0.704 0.000 1.038 216 V CB -1.769 29.368 31.823 -1.143 0.000 0.651 216 V HN 0.184 nan 8.190 nan 0.000 0.450 217 G N -1.447 106.931 108.800 -0.704 0.000 2.442 217 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 217 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 217 G C 1.305 176.114 174.900 -0.151 0.000 1.141 217 G CA 1.111 46.087 45.100 -0.206 0.000 0.763 217 G HN 0.647 nan 8.290 nan 0.000 0.554 218 H N -0.948 118.072 119.070 -0.083 0.000 2.423 218 H HA -0.038 4.518 4.556 -0.000 0.000 0.297 218 H C 2.637 177.923 175.328 -0.069 0.000 1.075 218 H CA 1.082 57.099 56.048 -0.052 0.000 1.342 218 H CB -0.004 29.725 29.762 -0.054 0.000 1.395 218 H HN 0.381 nan 8.280 nan 0.000 0.530 219 C N 0.167 119.460 119.300 -0.012 0.000 2.446 219 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 219 C C 2.679 177.644 174.990 -0.041 0.000 1.275 219 C CA 0.582 59.574 59.018 -0.043 0.000 1.727 219 C CB -0.901 26.778 27.740 -0.101 0.000 2.010 219 C HN 0.519 nan 8.230 nan 0.000 0.486 220 L N 0.468 121.646 121.223 -0.075 0.000 2.083 220 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 220 L C 2.683 179.566 176.870 0.022 0.000 1.083 220 L CA 1.540 56.366 54.840 -0.023 0.000 0.752 220 L CB -0.593 41.463 42.059 -0.005 0.000 0.899 220 L HN 0.459 nan 8.230 nan 0.000 0.433 221 E N -0.184 120.036 120.200 0.033 0.000 2.107 221 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 221 E C 2.203 178.829 176.600 0.042 0.000 0.982 221 E CA 0.926 57.356 56.400 0.051 0.000 0.809 221 E CB 0.054 29.802 29.700 0.079 0.000 0.756 221 E HN 0.479 nan 8.360 nan 0.000 0.459 222 A N 0.896 123.739 122.820 0.037 0.000 1.968 222 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 222 A C 2.289 179.882 177.584 0.016 0.000 1.169 222 A CA 1.330 53.382 52.037 0.026 0.000 0.638 222 A CB -0.436 18.577 19.000 0.021 0.000 0.812 222 A HN 0.351 nan 8.150 nan 0.000 0.446 223 A N 0.149 122.978 122.820 0.014 0.000 1.902 223 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 223 A C 2.498 180.093 177.584 0.018 0.000 1.181 223 A CA 2.074 54.119 52.037 0.015 0.000 0.623 223 A CB -1.004 18.005 19.000 0.016 0.000 0.818 223 A HN 1.010 nan 8.150 nan 0.000 0.443 224 A N -0.583 122.252 122.820 0.024 0.000 1.877 224 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 224 A C 2.249 179.843 177.584 0.016 0.000 1.186 224 A CA 1.863 53.914 52.037 0.024 0.000 0.620 224 A CB -0.989 18.029 19.000 0.029 0.000 0.822 224 A HN 0.401 nan 8.150 nan 0.000 0.443 225 V N -0.110 119.814 119.914 0.016 0.000 2.295 225 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 225 V C 2.559 178.653 176.094 0.001 0.000 1.049 225 V CA 1.960 64.266 62.300 0.010 0.000 1.024 225 V CB -0.731 31.100 31.823 0.012 0.000 0.648 225 V HN 0.566 nan 8.190 nan 0.000 0.447 226 L N 0.663 121.886 121.223 -0.002 0.000 2.083 226 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 226 L C 2.594 179.453 176.870 -0.018 0.000 1.083 226 L CA 1.920 56.751 54.840 -0.016 0.000 0.752 226 L CB -0.438 41.610 42.059 -0.019 0.000 0.899 226 L HN 0.567 nan 8.230 nan 0.000 0.433 227 S N -1.089 114.609 115.700 -0.003 0.000 2.522 227 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 227 S C 1.536 176.134 174.600 -0.002 0.000 0.986 227 S CA 0.252 58.453 58.200 0.001 0.000 0.929 227 S CB -0.184 63.027 63.200 0.020 0.000 0.769 227 S HN 0.332 nan 8.310 nan 0.000 0.529 228 K N 0.918 121.316 120.400 -0.003 0.000 2.546 228 K HA 0.142 4.462 4.320 -0.000 0.000 0.198 228 K C 0.268 176.860 176.600 -0.013 0.000 1.028 228 K CA 0.410 56.694 56.287 -0.004 0.000 1.150 228 K CB 0.008 32.508 32.500 0.000 0.000 0.876 228 K HN 0.639 nan 8.250 nan 0.000 0.508 229 E N -0.680 119.505 120.200 -0.025 0.000 2.789 229 E HA 0.098 4.448 4.350 -0.000 0.000 0.217 229 E C 0.252 176.818 176.600 -0.056 0.000 0.970 229 E CA -0.093 56.284 56.400 -0.038 0.000 1.201 229 E CB 1.351 31.022 29.700 -0.047 0.000 1.069 229 E HN 0.294 nan 8.360 nan 0.000 0.499 230 G N 1.558 110.332 108.800 -0.044 0.000 2.182 230 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 230 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 230 G C 0.017 174.846 174.900 -0.117 0.000 1.042 230 G CA 0.134 45.205 45.100 -0.048 0.000 0.775 230 G HN 0.147 nan 8.290 nan 0.000 0.501 231 V N 0.809 120.656 119.914 -0.113 0.000 2.347 231 V HA 0.471 4.591 4.120 -0.000 0.000 0.280 231 V C -0.144 175.967 176.094 0.029 0.000 1.021 231 V CA -1.036 61.163 62.300 -0.168 0.000 0.847 231 V CB 1.745 33.473 31.823 -0.159 0.000 0.990 231 V HN 0.292 nan 8.190 nan 0.000 0.444 232 E N 3.169 123.521 120.200 0.253 0.000 2.081 232 E HA 0.305 4.655 4.350 -0.000 0.000 0.281 232 E C -0.655 176.018 176.600 0.122 0.000 0.986 232 E CA -0.167 56.344 56.400 0.184 0.000 0.796 232 E CB 1.437 31.238 29.700 0.169 0.000 1.085 232 E HN 0.642 nan 8.360 nan 0.000 0.398 233 C N 2.397 121.736 119.300 0.064 0.000 2.401 233 C HA 0.293 4.753 4.460 -0.000 0.000 0.365 233 C C 0.905 175.913 174.990 0.030 0.000 1.250 233 C CA -0.658 58.386 59.018 0.042 0.000 2.131 233 C CB 0.170 27.924 27.740 0.023 0.000 2.445 233 C HN 0.684 nan 8.230 nan 0.000 0.550 234 E N 1.514 121.729 120.200 0.024 0.000 2.035 234 E HA 0.404 4.754 4.350 -0.000 0.000 0.271 234 E C -1.065 175.539 176.600 0.008 0.000 0.953 234 E CA -0.167 56.242 56.400 0.015 0.000 0.777 234 E CB 0.578 30.285 29.700 0.012 0.000 1.104 234 E HN 0.545 nan 8.360 nan 0.000 0.408 235 V N 6.934 126.848 119.914 -0.000 0.000 2.389 235 V HA 0.231 4.351 4.120 -0.000 0.000 0.264 235 V C 0.274 176.354 176.094 -0.024 0.000 1.049 235 V CA -0.302 61.985 62.300 -0.023 0.000 0.932 235 V CB 0.346 32.142 31.823 -0.044 0.000 1.011 235 V HN 0.658 nan 8.190 nan 0.000 0.475 236 I N 4.624 125.181 120.570 -0.023 0.000 2.353 236 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 236 I C 0.375 176.476 176.117 -0.028 0.000 0.992 236 I CA -0.201 61.091 61.300 -0.013 0.000 1.268 236 I CB 1.189 39.191 38.000 0.003 0.000 1.387 236 I HN 0.613 nan 8.210 nan 0.000 0.478 237 N N 6.134 124.827 118.700 -0.011 0.000 2.485 237 N HA 0.275 5.015 4.740 -0.000 0.000 0.243 237 N C 0.901 176.436 175.510 0.042 0.000 0.987 237 N CA -0.508 52.541 53.050 -0.002 0.000 0.940 237 N CB 0.927 39.437 38.487 0.037 0.000 1.122 237 N HN 0.655 nan 8.380 nan 0.000 0.509 238 M N 2.363 121.994 119.600 0.052 0.000 2.073 238 M HA -0.234 4.246 4.480 -0.000 0.000 0.258 238 M C 1.422 177.756 176.300 0.057 0.000 1.070 238 M CA 1.748 57.080 55.300 0.054 0.000 1.103 238 M CB -0.212 32.424 32.600 0.060 0.000 1.321 238 M HN 0.701 nan 8.290 nan 0.000 0.405 239 R N -2.154 118.397 120.500 0.085 0.000 1.200 239 R HA -0.183 4.157 4.340 -0.000 0.000 0.019 239 R C 0.186 176.510 176.300 0.040 0.000 0.961 239 R CA 2.007 58.154 56.100 0.078 0.000 1.980 239 R CB -1.975 28.363 30.300 0.065 0.000 0.141 239 R HN 0.320 nan 8.270 nan 0.000 0.730 240 T N 1.374 115.940 114.554 0.020 0.000 2.806 240 T HA 0.366 4.716 4.350 -0.000 0.000 0.290 240 T C 1.167 175.855 174.700 -0.020 0.000 0.966 240 T CA -0.453 61.647 62.100 0.001 0.000 1.060 240 T CB 1.323 70.193 68.868 0.003 0.000 0.927 240 T HN 0.162 nan 8.240 nan 0.000 0.485 241 I N 1.586 122.131 120.570 -0.042 0.000 2.628 241 I HA 0.205 4.375 4.170 -0.000 0.000 0.255 241 I C 1.153 177.258 176.117 -0.019 0.000 1.119 241 I CA 0.874 62.135 61.300 -0.065 0.000 1.448 241 I CB -0.222 37.713 38.000 -0.108 0.000 1.133 241 I HN 0.476 nan 8.210 nan 0.000 0.438 242 R N 2.876 123.375 120.500 -0.002 0.000 2.502 242 R HA 0.356 4.696 4.340 -0.000 0.000 0.298 242 R C -2.915 173.393 176.300 0.013 0.000 1.018 242 R CA -1.412 54.696 56.100 0.013 0.000 0.899 242 R CB 2.524 32.843 30.300 0.031 0.000 1.181 242 R HN -0.155 nan 8.270 nan 0.000 0.444 243 P HA 0.209 nan 4.420 nan 0.000 0.297 243 P C -0.444 176.860 177.300 0.006 0.000 1.342 243 P CA -0.564 62.541 63.100 0.009 0.000 0.801 243 P CB 1.157 32.862 31.700 0.009 0.000 0.920 244 M N 0.974 120.577 119.600 0.006 0.000 2.238 244 M HA 0.281 4.761 4.480 -0.000 0.000 0.347 244 M C 0.391 176.697 176.300 0.009 0.000 1.173 244 M CA 0.060 55.364 55.300 0.006 0.000 1.147 244 M CB 0.115 32.718 32.600 0.005 0.000 1.547 244 M HN 0.121 nan 8.290 nan 0.000 0.455 245 D N 3.548 123.954 120.400 0.010 0.000 2.441 245 D HA 0.056 4.696 4.640 -0.000 0.000 0.243 245 D C 0.365 176.671 176.300 0.011 0.000 1.257 245 D CA -0.020 53.986 54.000 0.009 0.000 1.027 245 D CB 0.596 41.402 40.800 0.009 0.000 1.084 245 D HN 0.725 nan 8.370 nan 0.000 0.514 246 M N 2.694 122.301 119.600 0.012 0.000 2.349 246 M HA -0.015 4.465 4.480 -0.000 0.000 0.266 246 M C 1.651 177.958 176.300 0.010 0.000 1.076 246 M CA 1.130 56.439 55.300 0.014 0.000 1.126 246 M CB -0.158 32.453 32.600 0.017 0.000 1.392 246 M HN 0.346 nan 8.290 nan 0.000 0.440 247 E N -1.126 119.078 120.200 0.006 0.000 2.070 247 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 247 E C 1.607 178.203 176.600 -0.007 0.000 1.004 247 E CA 2.092 58.492 56.400 -0.001 0.000 0.805 247 E CB -0.033 29.666 29.700 -0.002 0.000 0.744 247 E HN 0.509 nan 8.360 nan 0.000 0.451 248 T N 1.013 115.566 114.554 -0.002 0.000 2.737 248 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 248 T C 1.947 176.643 174.700 -0.005 0.000 1.038 248 T CA 1.199 63.297 62.100 -0.004 0.000 1.144 248 T CB -0.257 68.613 68.868 0.003 0.000 0.866 248 T HN 0.150 nan 8.240 nan 0.000 0.434 249 I N 1.320 121.892 120.570 0.003 0.000 2.194 249 I HA -0.239 3.931 4.170 -0.000 0.000 0.246 249 I C 2.649 178.766 176.117 -0.000 0.000 1.093 249 I CA 1.503 62.808 61.300 0.008 0.000 1.355 249 I CB -0.548 37.463 38.000 0.019 0.000 1.046 249 I HN 0.373 nan 8.210 nan 0.000 0.413 250 E N 1.190 121.387 120.200 -0.005 0.000 2.028 250 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 250 E C 2.439 178.994 176.600 -0.074 0.000 0.988 250 E CA 1.253 57.638 56.400 -0.025 0.000 0.799 250 E CB -0.309 29.384 29.700 -0.011 0.000 0.755 250 E HN 0.519 nan 8.360 nan 0.000 0.447 251 A N 1.596 124.375 122.820 -0.069 0.000 1.909 251 A HA -0.334 3.986 4.320 -0.000 0.000 0.221 251 A C 2.365 179.891 177.584 -0.096 0.000 1.223 251 A CA 2.522 54.504 52.037 -0.091 0.000 0.658 251 A CB -1.091 17.875 19.000 -0.057 0.000 0.831 251 A HN 0.280 nan 8.150 nan 0.000 0.462 252 S N -1.245 114.421 115.700 -0.056 0.000 2.370 252 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 252 S C 1.827 176.402 174.600 -0.041 0.000 1.033 252 S CA 1.733 59.909 58.200 -0.039 0.000 1.011 252 S CB -0.456 62.737 63.200 -0.012 0.000 0.852 252 S HN 0.329 nan 8.310 nan 0.000 0.457 253 V N 2.018 121.906 119.914 -0.043 0.000 2.591 253 V HA 0.005 4.125 4.120 -0.000 0.000 0.249 253 V C 2.289 178.339 176.094 -0.072 0.000 1.053 253 V CA 1.516 63.804 62.300 -0.020 0.000 1.068 253 V CB -0.554 31.281 31.823 0.020 0.000 0.689 253 V HN 0.542 nan 8.190 nan 0.000 0.462 254 M N -0.382 119.071 119.600 -0.244 0.000 2.446 254 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 254 M C 2.152 178.265 176.300 -0.312 0.000 1.066 254 M CA 1.499 56.422 55.300 -0.627 0.000 1.087 254 M CB -0.344 31.671 32.600 -0.975 0.000 1.406 254 M HN 0.262 nan 8.290 nan 0.000 0.459 255 K N 0.210 120.520 120.400 -0.150 0.000 2.190 255 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 255 K C 2.057 178.652 176.600 -0.008 0.000 1.045 255 K CA 1.695 57.940 56.287 -0.071 0.000 0.976 255 K CB 0.050 32.510 32.500 -0.067 0.000 0.849 255 K HN 0.303 nan 8.250 nan 0.000 0.468 256 T N -1.985 112.579 114.554 0.017 0.000 3.035 256 T HA 0.047 4.397 4.350 -0.000 0.000 0.259 256 T C 0.565 175.367 174.700 0.170 0.000 1.078 256 T CA 1.306 63.453 62.100 0.078 0.000 1.132 256 T CB -0.250 68.670 68.868 0.087 0.000 0.900 256 T HN 0.542 nan 8.240 nan 0.000 0.480 257 N N -0.520 118.239 118.700 0.098 0.000 2.980 257 N HA -0.158 4.582 4.740 -0.000 0.000 0.219 257 N C -0.817 174.530 175.510 -0.271 0.000 0.883 257 N CA 1.190 54.220 53.050 -0.034 0.000 1.018 257 N CB -1.201 37.245 38.487 -0.068 0.000 1.041 257 N HN 0.621 nan 8.380 nan 0.000 0.592 258 H N -0.621 118.471 119.070 0.038 0.000 2.928 258 H HA 0.800 5.356 4.556 -0.000 0.000 0.371 258 H C -1.097 174.251 175.328 0.033 0.000 1.186 258 H CA -0.650 55.417 56.048 0.032 0.000 1.134 258 H CB 1.886 31.665 29.762 0.029 0.000 1.824 258 H HN 0.100 nan 8.280 nan 0.000 0.554 259 L N 1.220 122.532 121.223 0.149 0.000 2.482 259 L HA 0.694 5.034 4.340 -0.000 0.000 0.263 259 L C -1.783 175.135 176.870 0.079 0.000 0.957 259 L CA -0.547 54.350 54.840 0.095 0.000 0.836 259 L CB 2.031 44.135 42.059 0.075 0.000 1.324 259 L HN 0.515 nan 8.230 nan 0.000 0.406 260 V N 3.099 123.049 119.914 0.060 0.000 2.524 260 V HA 0.530 4.650 4.120 -0.000 0.000 0.297 260 V C -0.145 175.970 176.094 0.035 0.000 1.035 260 V CA -0.164 62.164 62.300 0.047 0.000 0.867 260 V CB 2.226 34.072 31.823 0.040 0.000 1.004 260 V HN 0.909 nan 8.190 nan 0.000 0.426 261 T N 2.446 117.021 114.554 0.036 0.000 2.889 261 T HA 0.736 5.086 4.350 -0.000 0.000 0.291 261 T C -0.548 174.164 174.700 0.021 0.000 0.995 261 T CA -0.606 61.513 62.100 0.031 0.000 1.092 261 T CB 1.666 70.557 68.868 0.040 0.000 0.954 261 T HN 0.330 nan 8.240 nan 0.000 0.506 262 V N 3.951 123.870 119.914 0.009 0.000 2.447 262 V HA 0.501 4.621 4.120 -0.000 0.000 0.292 262 V C -0.174 175.904 176.094 -0.027 0.000 1.021 262 V CA -0.750 61.541 62.300 -0.014 0.000 0.850 262 V CB 1.084 32.886 31.823 -0.034 0.000 1.005 262 V HN 1.121 nan 8.190 nan 0.000 0.426 263 E N 3.100 123.285 120.200 -0.024 0.000 2.423 263 E HA 0.734 5.084 4.350 -0.000 0.000 0.269 263 E C 0.523 177.072 176.600 -0.085 0.000 0.948 263 E CA -0.448 55.921 56.400 -0.052 0.000 0.802 263 E CB 2.241 31.991 29.700 0.082 0.000 1.339 263 E HN 0.423 nan 8.360 nan 0.000 0.445 264 G N 0.062 108.785 108.800 -0.127 0.000 2.743 264 G HA2 0.247 4.207 3.960 -0.000 0.000 0.206 264 G HA3 0.247 4.207 3.960 -0.000 0.000 0.206 264 G C 0.662 175.469 174.900 -0.154 0.000 1.115 264 G CA 0.243 45.263 45.100 -0.133 0.000 0.782 264 G HN 0.564 nan 8.290 nan 0.000 0.524 265 G N -0.738 107.968 108.800 -0.157 0.000 2.683 265 G HA2 0.326 4.286 3.960 -0.000 0.000 0.260 265 G HA3 0.326 4.286 3.960 -0.000 0.000 0.260 265 G C 0.023 174.811 174.900 -0.186 0.000 1.238 265 G CA -0.694 44.226 45.100 -0.299 0.000 0.934 265 G HN 0.063 nan 8.290 nan 0.000 0.534 266 W N 0.035 121.272 121.300 -0.105 0.000 2.148 266 W HA 0.185 4.845 4.660 -0.000 0.000 0.347 266 W C -1.078 175.414 176.519 -0.045 0.000 1.288 266 W CA -1.625 55.674 57.345 -0.075 0.000 1.252 266 W CB 0.060 29.471 29.460 -0.082 0.000 1.156 266 W HN 0.358 nan 8.180 nan 0.000 0.580 267 P HA -0.140 nan 4.420 nan 0.000 0.215 267 P C 0.025 177.343 177.300 0.030 0.000 1.157 267 P CA 1.560 64.704 63.100 0.073 0.000 0.859 267 P CB 0.268 31.987 31.700 0.031 0.000 0.786 268 Q N -0.398 119.411 119.800 0.015 0.000 2.288 268 Q HA 0.201 4.541 4.340 -0.000 0.000 0.258 268 Q C -0.326 175.645 176.000 -0.049 0.000 0.957 268 Q CA -0.421 55.278 55.803 -0.174 0.000 0.919 268 Q CB 0.084 28.726 28.738 -0.160 0.000 1.185 268 Q HN 0.122 nan 8.270 nan 0.000 0.408 269 F N -0.230 119.753 119.950 0.054 0.000 3.057 269 F HA -0.253 4.274 4.527 -0.000 0.000 0.287 269 F C 0.835 176.681 175.800 0.077 0.000 0.834 269 F CA 0.838 58.871 58.000 0.055 0.000 1.147 269 F CB -1.913 37.113 39.000 0.043 0.000 1.245 269 F HN 0.643 nan 8.300 nan 0.000 0.509 270 G N -0.472 108.422 108.800 0.157 0.000 2.552 270 G HA2 0.501 4.461 3.960 -0.000 0.000 0.318 270 G HA3 0.501 4.461 3.960 -0.000 0.000 0.318 270 G C 0.763 175.721 174.900 0.096 0.000 1.240 270 G CA -0.203 44.975 45.100 0.130 0.000 1.002 270 G HN 0.044 nan 8.290 nan 0.000 0.493 271 V N 1.034 120.994 119.914 0.077 0.000 2.282 271 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 271 V C 3.121 179.250 176.094 0.059 0.000 1.057 271 V CA 2.641 64.977 62.300 0.060 0.000 1.032 271 V CB -1.239 30.610 31.823 0.044 0.000 0.645 271 V HN 0.841 nan 8.190 nan 0.000 0.447 272 G N -0.472 108.362 108.800 0.057 0.000 2.440 272 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 272 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 272 G C 1.788 176.709 174.900 0.035 0.000 1.154 272 G CA 1.224 46.351 45.100 0.045 0.000 0.767 272 G HN 0.659 nan 8.290 nan 0.000 0.552 273 A N 0.904 123.741 122.820 0.029 0.000 1.903 273 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 273 A C 2.196 179.802 177.584 0.035 0.000 1.191 273 A CA 2.493 54.539 52.037 0.015 0.000 0.638 273 A CB -0.502 18.499 19.000 0.001 0.000 0.823 273 A HN 0.443 nan 8.150 nan 0.000 0.451 274 E N 0.061 120.294 120.200 0.055 0.000 2.028 274 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 274 E C 1.707 178.333 176.600 0.043 0.000 0.984 274 E CA 1.381 57.814 56.400 0.056 0.000 0.800 274 E CB -0.469 29.271 29.700 0.068 0.000 0.758 274 E HN 0.596 nan 8.360 nan 0.000 0.448 275 I N 0.131 120.726 120.570 0.042 0.000 2.399 275 I HA -0.374 3.796 4.170 -0.000 0.000 0.254 275 I C 2.230 178.372 176.117 0.042 0.000 1.146 275 I CA 0.787 62.112 61.300 0.040 0.000 1.412 275 I CB -0.251 37.774 38.000 0.042 0.000 1.076 275 I HN 0.302 nan 8.210 nan 0.000 0.432 276 C N 0.231 119.555 119.300 0.040 0.000 2.500 276 C HA 0.011 4.471 4.460 -0.000 0.000 0.279 276 C C 3.192 178.199 174.990 0.029 0.000 1.288 276 C CA 0.828 59.871 59.018 0.041 0.000 1.710 276 C CB -0.965 26.795 27.740 0.032 0.000 2.052 276 C HN 0.598 nan 8.230 nan 0.000 0.488 277 A N 0.663 123.493 122.820 0.017 0.000 1.877 277 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 277 A C 2.229 179.810 177.584 -0.005 0.000 1.186 277 A CA 1.347 53.382 52.037 -0.004 0.000 0.620 277 A CB -0.484 18.519 19.000 0.006 0.000 0.822 277 A HN 0.521 nan 8.150 nan 0.000 0.443 278 R N -0.394 120.115 120.500 0.015 0.000 2.132 278 R HA -0.167 4.173 4.340 -0.000 0.000 0.233 278 R C 1.997 178.316 176.300 0.031 0.000 1.125 278 R CA 1.538 57.650 56.100 0.020 0.000 0.914 278 R CB -1.263 29.053 30.300 0.028 0.000 0.845 278 R HN 0.484 nan 8.270 nan 0.000 0.431 279 I N 1.285 121.887 120.570 0.053 0.000 2.121 279 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 279 I C 2.539 178.730 176.117 0.124 0.000 1.047 279 I CA 1.697 63.054 61.300 0.095 0.000 1.308 279 I CB -0.804 37.263 38.000 0.112 0.000 1.015 279 I HN 0.285 nan 8.210 nan 0.000 0.410 280 M N 0.387 120.013 119.600 0.043 0.000 2.117 280 M HA -0.220 4.260 4.480 -0.000 0.000 0.262 280 M C 1.961 178.115 176.300 -0.243 0.000 1.065 280 M CA 1.822 57.019 55.300 -0.172 0.000 1.114 280 M CB -0.180 32.259 32.600 -0.268 0.000 1.361 280 M HN 0.210 nan 8.290 nan 0.000 0.408 281 E N 0.167 120.299 120.200 -0.113 0.000 2.285 281 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 281 E C 1.180 177.775 176.600 -0.008 0.000 0.997 281 E CA 0.344 56.695 56.400 -0.081 0.000 0.845 281 E CB -0.193 29.479 29.700 -0.047 0.000 0.782 281 E HN 0.624 nan 8.360 nan 0.000 0.491 282 G N 1.942 110.763 108.800 0.035 0.000 2.588 282 G HA2 0.093 4.053 3.960 -0.000 0.000 0.278 282 G HA3 0.093 4.053 3.960 -0.000 0.000 0.278 282 G C -1.571 173.404 174.900 0.125 0.000 1.307 282 G CA -0.879 44.262 45.100 0.069 0.000 1.016 282 G HN -0.075 nan 8.290 nan 0.000 0.503 283 P HA 0.004 nan 4.420 nan 0.000 0.222 283 P C 1.492 178.961 177.300 0.282 0.000 1.153 283 P CA 1.312 64.520 63.100 0.180 0.000 0.798 283 P CB 0.174 31.958 31.700 0.140 0.000 0.796 284 A N -1.075 121.887 122.820 0.238 0.000 2.239 284 A HA -0.058 4.262 4.320 -0.000 0.000 0.209 284 A C 1.754 179.547 177.584 0.347 0.000 1.171 284 A CA 0.101 52.316 52.037 0.296 0.000 0.768 284 A CB -1.732 17.332 19.000 0.108 0.000 0.790 284 A HN 0.099 nan 8.150 nan 0.000 0.478 285 F N 1.691 121.729 119.950 0.147 0.000 2.134 285 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 285 F C 1.456 177.285 175.800 0.049 0.000 1.097 285 F CA 1.779 59.826 58.000 0.079 0.000 1.264 285 F CB -0.128 38.897 39.000 0.041 0.000 1.001 285 F HN 0.276 nan 8.300 nan 0.000 0.479 286 N N -0.097 118.526 118.700 -0.130 0.000 2.501 286 N HA -0.071 4.669 4.740 -0.000 0.000 0.195 286 N C 0.633 175.849 175.510 -0.490 0.000 1.213 286 N CA 0.467 53.272 53.050 -0.409 0.000 0.864 286 N CB -0.479 37.805 38.487 -0.338 0.000 0.999 286 N HN 0.327 nan 8.380 nan 0.000 0.454 287 F N -0.005 119.847 119.950 -0.163 0.000 2.695 287 F HA 0.236 4.763 4.527 -0.000 0.000 0.303 287 F C 0.543 176.235 175.800 -0.181 0.000 1.091 287 F CA -0.439 57.483 58.000 -0.131 0.000 1.300 287 F CB 0.400 39.358 39.000 -0.070 0.000 1.071 287 F HN -0.083 nan 8.300 nan 0.000 0.578 288 L N 1.137 122.280 121.223 -0.135 0.000 2.261 288 L HA 0.221 4.561 4.340 -0.000 0.000 0.289 288 L C 0.613 177.314 176.870 -0.280 0.000 1.059 288 L CA 0.183 54.905 54.840 -0.196 0.000 0.816 288 L CB 0.284 42.221 42.059 -0.203 0.000 1.191 288 L HN -0.040 nan 8.230 nan 0.000 0.431 289 D N 3.334 123.521 120.400 -0.355 0.000 2.339 289 D HA 0.301 4.941 4.640 -0.000 0.000 0.217 289 D C 0.157 176.297 176.300 -0.266 0.000 1.050 289 D CA 0.481 54.290 54.000 -0.318 0.000 0.856 289 D CB 0.599 41.211 40.800 -0.313 0.000 0.922 289 D HN 0.511 nan 8.370 nan 0.000 0.518 290 A N 0.902 123.563 122.820 -0.265 0.000 2.594 290 A HA 0.569 4.889 4.320 -0.000 0.000 0.295 290 A C -2.723 174.837 177.584 -0.041 0.000 1.071 290 A CA -1.225 50.765 52.037 -0.079 0.000 0.685 290 A CB 1.455 20.498 19.000 0.071 0.000 1.285 290 A HN -0.206 nan 8.150 nan 0.000 0.405 291 P HA 0.398 nan 4.420 nan 0.000 0.271 291 P C -0.076 177.258 177.300 0.058 0.000 1.216 291 P CA 0.228 63.354 63.100 0.044 0.000 0.776 291 P CB 0.971 32.703 31.700 0.052 0.000 0.881 292 A N 3.281 126.144 122.820 0.072 0.000 2.450 292 A HA 0.447 4.767 4.320 -0.000 0.000 0.255 292 A C 0.554 178.175 177.584 0.061 0.000 1.096 292 A CA -0.368 51.712 52.037 0.071 0.000 0.778 292 A CB -0.244 18.803 19.000 0.078 0.000 1.031 292 A HN 0.476 nan 8.150 nan 0.000 0.494 293 V N 0.903 120.852 119.914 0.058 0.000 2.975 293 V HA 0.776 4.896 4.120 -0.000 0.000 0.318 293 V C -0.074 176.047 176.094 0.044 0.000 1.077 293 V CA -1.197 61.133 62.300 0.050 0.000 1.000 293 V CB 1.528 33.384 31.823 0.056 0.000 1.066 293 V HN 0.861 nan 8.190 nan 0.000 0.452 294 R N 1.296 121.818 120.500 0.037 0.000 2.494 294 R HA 0.768 5.108 4.340 -0.000 0.000 0.305 294 R C -1.546 174.770 176.300 0.027 0.000 0.959 294 R CA -0.686 55.432 56.100 0.030 0.000 0.864 294 R CB 2.243 32.556 30.300 0.020 0.000 1.159 294 R HN 0.695 nan 8.270 nan 0.000 0.446 295 V N 2.529 122.456 119.914 0.022 0.000 2.417 295 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 295 V C 0.316 176.410 176.094 -0.000 0.000 1.024 295 V CA -0.582 61.725 62.300 0.011 0.000 0.861 295 V CB 1.359 33.187 31.823 0.008 0.000 0.985 295 V HN 1.017 nan 8.190 nan 0.000 0.436 296 T N 1.325 115.876 114.554 -0.005 0.000 2.696 296 T HA 0.771 5.121 4.350 -0.000 0.000 0.291 296 T C 0.251 174.944 174.700 -0.012 0.000 1.095 296 T CA -0.265 61.834 62.100 -0.002 0.000 1.026 296 T CB 1.475 70.356 68.868 0.022 0.000 1.390 296 T HN 0.870 nan 8.240 nan 0.000 0.513 297 G N -0.423 108.375 108.800 -0.004 0.000 2.562 297 G HA2 0.567 4.527 3.960 -0.000 0.000 0.275 297 G HA3 0.567 4.527 3.960 -0.000 0.000 0.275 297 G C 0.047 174.985 174.900 0.065 0.000 1.196 297 G CA -0.439 44.664 45.100 0.006 0.000 0.908 297 G HN 1.070 nan 8.290 nan 0.000 0.524 298 A N -0.278 122.584 122.820 0.069 0.000 2.322 298 A HA 0.434 4.754 4.320 -0.000 0.000 0.269 298 A C 0.347 178.015 177.584 0.140 0.000 1.094 298 A CA -0.344 51.733 52.037 0.067 0.000 0.807 298 A CB 0.681 19.698 19.000 0.029 0.000 1.047 298 A HN 0.529 nan 8.150 nan 0.000 0.487 299 D N 0.812 121.248 120.400 0.059 0.000 3.085 299 D HA 0.329 4.969 4.640 -0.000 0.000 0.243 299 D C -0.147 176.077 176.300 -0.127 0.000 1.232 299 D CA 0.398 54.386 54.000 -0.021 0.000 0.913 299 D CB -0.622 40.148 40.800 -0.050 0.000 1.108 299 D HN 0.446 nan 8.370 nan 0.000 0.468 300 V N -2.297 117.586 119.914 -0.052 0.000 3.130 300 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 300 V C -2.734 173.384 176.094 0.039 0.000 1.158 300 V CA -2.425 59.832 62.300 -0.072 0.000 1.029 300 V CB 1.590 33.412 31.823 -0.001 0.000 1.057 300 V HN -0.156 nan 8.190 nan 0.000 0.436 301 P HA 0.369 nan 4.420 nan 0.000 0.276 301 P C -0.453 176.951 177.300 0.173 0.000 1.230 301 P CA -0.309 62.876 63.100 0.143 0.000 0.776 301 P CB 0.376 32.108 31.700 0.054 0.000 0.888 302 M N 6.636 126.368 119.600 0.219 0.000 2.390 302 M HA 0.133 4.613 4.480 -0.000 0.000 0.353 302 M C -2.217 174.154 176.300 0.117 0.000 1.623 302 M CA -1.550 53.834 55.300 0.140 0.000 1.065 302 M CB -0.342 32.320 32.600 0.102 0.000 2.025 302 M HN 0.209 nan 8.290 nan 0.000 0.461 303 P HA 0.063 nan 4.420 nan 0.000 0.277 303 P C -0.613 176.772 177.300 0.141 0.000 1.271 303 P CA -0.065 63.099 63.100 0.107 0.000 0.795 303 P CB 0.547 32.291 31.700 0.072 0.000 1.101 304 Y N 1.068 121.380 120.300 0.019 0.000 2.284 304 Y HA 0.364 4.914 4.550 -0.000 0.000 0.293 304 Y C 1.105 177.011 175.900 0.010 0.000 1.140 304 Y CA 0.610 58.718 58.100 0.014 0.000 1.153 304 Y CB -0.874 37.593 38.460 0.012 0.000 1.114 304 Y HN 0.433 nan 8.280 nan 0.000 0.521 305 A N 3.268 126.018 122.820 -0.117 0.000 2.600 305 A HA -0.103 4.217 4.320 -0.000 0.000 0.244 305 A C 1.643 179.109 177.584 -0.196 0.000 1.016 305 A CA 0.393 52.309 52.037 -0.202 0.000 0.778 305 A CB -0.086 18.893 19.000 -0.034 0.000 0.920 305 A HN 0.535 nan 8.150 nan 0.000 0.513 306 K N 2.259 122.522 120.400 -0.228 0.000 2.044 306 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 306 K C 1.723 178.267 176.600 -0.092 0.000 1.049 306 K CA 2.178 58.372 56.287 -0.155 0.000 0.927 306 K CB -0.280 32.141 32.500 -0.131 0.000 0.713 306 K HN 0.859 nan 8.250 nan 0.000 0.443 307 I N 0.845 121.371 120.570 -0.074 0.000 2.315 307 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 307 I C 2.042 178.131 176.117 -0.045 0.000 1.117 307 I CA 0.830 62.099 61.300 -0.052 0.000 1.404 307 I CB 0.056 38.032 38.000 -0.040 0.000 1.071 307 I HN 0.122 nan 8.210 nan 0.000 0.419 308 L N 0.368 121.566 121.223 -0.041 0.000 2.046 308 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 308 L C 2.539 179.395 176.870 -0.024 0.000 1.077 308 L CA 1.702 56.527 54.840 -0.024 0.000 0.747 308 L CB -0.769 41.287 42.059 -0.005 0.000 0.896 308 L HN 0.354 nan 8.230 nan 0.000 0.432 309 E N 0.558 120.736 120.200 -0.037 0.000 2.047 309 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 309 E C 1.441 178.019 176.600 -0.037 0.000 0.987 309 E CA 1.487 57.869 56.400 -0.030 0.000 0.799 309 E CB 0.070 29.744 29.700 -0.042 0.000 0.752 309 E HN 0.386 nan 8.360 nan 0.000 0.449 310 D N 0.472 120.843 120.400 -0.048 0.000 2.389 310 D HA -0.117 4.523 4.640 -0.000 0.000 0.221 310 D C 0.688 176.954 176.300 -0.057 0.000 0.974 310 D CA 0.630 54.599 54.000 -0.051 0.000 0.923 310 D CB -0.196 40.574 40.800 -0.050 0.000 0.892 310 D HN 0.196 nan 8.370 nan 0.000 0.518 311 N N -0.656 118.016 118.700 -0.047 0.000 2.234 311 N HA 0.104 4.844 4.740 -0.000 0.000 0.227 311 N C 0.274 175.761 175.510 -0.039 0.000 1.151 311 N CA 0.045 53.065 53.050 -0.050 0.000 0.865 311 N CB 0.978 39.437 38.487 -0.047 0.000 1.066 311 N HN -0.091 nan 8.380 nan 0.000 0.515 312 S N -0.043 115.639 115.700 -0.030 0.000 2.578 312 S HA 0.359 4.829 4.470 -0.000 0.000 0.228 312 S C 0.485 175.071 174.600 -0.023 0.000 1.022 312 S CA -0.147 58.048 58.200 -0.008 0.000 0.967 312 S CB 1.281 64.492 63.200 0.019 0.000 0.914 312 S HN 0.134 nan 8.310 nan 0.000 0.515 313 I N 3.361 123.900 120.570 -0.051 0.000 2.493 313 I HA 0.359 4.529 4.170 -0.000 0.000 0.298 313 I C -2.426 173.629 176.117 -0.103 0.000 0.998 313 I CA -2.670 58.587 61.300 -0.072 0.000 1.137 313 I CB 1.741 39.699 38.000 -0.069 0.000 1.310 313 I HN -0.109 nan 8.210 nan 0.000 0.445 314 P HA -0.017 nan 4.420 nan 0.000 0.264 314 P C -1.223 175.926 177.300 -0.251 0.000 1.183 314 P CA -0.030 62.988 63.100 -0.136 0.000 0.763 314 P CB 0.595 32.233 31.700 -0.104 0.000 0.807 315 Q N 1.563 121.231 119.800 -0.221 0.000 2.297 315 Q HA 0.209 4.549 4.340 -0.000 0.000 0.268 315 Q C 1.480 177.358 176.000 -0.204 0.000 1.045 315 Q CA -0.999 54.645 55.803 -0.264 0.000 0.861 315 Q CB 1.770 30.414 28.738 -0.157 0.000 1.344 315 Q HN 0.108 nan 8.270 nan 0.000 0.452 316 V N 2.033 121.841 119.914 -0.177 0.000 2.332 316 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 316 V C 1.856 177.939 176.094 -0.018 0.000 1.055 316 V CA 2.067 64.336 62.300 -0.053 0.000 1.038 316 V CB -0.496 31.341 31.823 0.022 0.000 0.651 316 V HN 0.747 nan 8.190 nan 0.000 0.450 317 K N 0.405 120.792 120.400 -0.021 0.000 2.077 317 K HA -0.255 4.065 4.320 -0.000 0.000 0.213 317 K C 1.761 178.388 176.600 0.044 0.000 1.051 317 K CA 2.084 58.378 56.287 0.010 0.000 0.929 317 K CB -0.417 32.074 32.500 -0.015 0.000 0.715 317 K HN 0.515 nan 8.250 nan 0.000 0.451 318 D N 0.524 120.922 120.400 -0.002 0.000 2.213 318 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 318 D C 2.018 178.358 176.300 0.066 0.000 0.961 318 D CA 0.753 54.763 54.000 0.016 0.000 0.853 318 D CB -0.123 40.644 40.800 -0.056 0.000 0.967 318 D HN 0.194 nan 8.370 nan 0.000 0.496 319 I N 0.993 121.576 120.570 0.023 0.000 2.179 319 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 319 I C 2.425 178.574 176.117 0.053 0.000 1.088 319 I CA 0.879 62.196 61.300 0.029 0.000 1.357 319 I CB -0.128 37.875 38.000 0.005 0.000 1.051 319 I HN -0.079 nan 8.210 nan 0.000 0.409 320 I N -0.014 120.590 120.570 0.058 0.000 2.179 320 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 320 I C 2.532 178.693 176.117 0.073 0.000 1.088 320 I CA 1.523 62.853 61.300 0.049 0.000 1.357 320 I CB -0.399 37.624 38.000 0.039 0.000 1.051 320 I HN 0.140 nan 8.210 nan 0.000 0.409 321 F N 1.839 121.773 119.950 -0.027 0.000 2.091 321 F HA -0.323 4.204 4.527 -0.000 0.000 0.299 321 F C 2.412 178.200 175.800 -0.020 0.000 1.103 321 F CA 1.905 59.891 58.000 -0.024 0.000 1.228 321 F CB -0.168 38.818 39.000 -0.024 0.000 0.984 321 F HN 0.016 nan 8.300 nan 0.000 0.477 322 A N 0.116 123.056 122.820 0.201 0.000 2.067 322 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 322 A C 2.238 179.823 177.584 0.002 0.000 1.156 322 A CA 1.132 53.233 52.037 0.107 0.000 0.683 322 A CB -0.926 18.161 19.000 0.146 0.000 0.808 322 A HN 0.513 nan 8.150 nan 0.000 0.455 323 I N -0.428 120.138 120.570 -0.007 0.000 2.133 323 I HA -0.256 3.914 4.170 -0.000 0.000 0.238 323 I C 2.494 178.555 176.117 -0.092 0.000 1.074 323 I CA 1.461 62.740 61.300 -0.035 0.000 1.342 323 I CB -0.376 37.607 38.000 -0.029 0.000 1.053 323 I HN 0.297 nan 8.210 nan 0.000 0.404 324 K N 0.851 121.172 120.400 -0.131 0.000 2.044 324 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 324 K C 2.180 178.650 176.600 -0.216 0.000 1.049 324 K CA 1.671 57.848 56.287 -0.183 0.000 0.927 324 K CB -0.201 32.173 32.500 -0.211 0.000 0.713 324 K HN 0.026 nan 8.250 nan 0.000 0.443 325 K N 0.332 120.553 120.400 -0.298 0.000 2.113 325 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 325 K C 1.922 178.455 176.600 -0.112 0.000 1.047 325 K CA 1.816 57.950 56.287 -0.256 0.000 0.928 325 K CB -0.130 32.206 32.500 -0.273 0.000 0.716 325 K HN 0.089 nan 8.250 nan 0.000 0.446 326 T N 0.250 114.764 114.554 -0.067 0.000 2.851 326 T HA 0.044 4.394 4.350 -0.000 0.000 0.262 326 T C 1.323 176.033 174.700 0.017 0.000 1.043 326 T CA 0.811 62.920 62.100 0.015 0.000 1.140 326 T CB 0.018 68.923 68.868 0.061 0.000 0.872 326 T HN 0.112 nan 8.240 nan 0.000 0.446 327 L N 1.098 122.248 121.223 -0.122 0.000 2.610 327 L HA 0.173 4.513 4.340 -0.000 0.000 0.232 327 L C 0.737 177.526 176.870 -0.135 0.000 1.149 327 L CA 0.035 54.719 54.840 -0.258 0.000 0.872 327 L CB -0.764 41.114 42.059 -0.302 0.000 0.992 327 L HN 0.335 nan 8.230 nan 0.000 0.447 328 N N 0.552 119.197 118.700 -0.091 0.000 2.710 328 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 328 N C 0.038 175.493 175.510 -0.091 0.000 1.059 328 N CA 0.589 53.593 53.050 -0.076 0.000 0.720 328 N CB -0.712 37.758 38.487 -0.029 0.000 0.983 328 N HN 0.590 nan 8.380 nan 0.000 0.544 329 I N 0.000 120.498 120.570 -0.121 0.000 2.984 329 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 329 I CA 0.000 61.232 61.300 -0.114 0.000 1.566 329 I CB 0.000 37.921 38.000 -0.132 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494