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 3ogk_1_D DATA FIRST_RESID 12 DATA SEQUENCE SCVATVDDVI EQVMTYITDP KDRDSASLVC RRWFKIDSET REHVTMALCY DATA SEQUENCE TATPDRLSRR FPNLRSLKLK GKPRAAMFNL IPENWGGYVT PWVTEISNNL DATA SEQUENCE RQLKSVHFRR MIVSDLDLDR LAKARADDLE TLKLDKCSGF TTDGLLSIVT DATA SEQUENCE HCRKIKTLLM EESSFSEKDG KWLHELAQHN TSLEVLNFYM TEFAKISPKD DATA SEQUENCE LETIARNCRS LVSVKVGDFE ILELVGFFKA AANLEEFCGG SLNEDIGMPE DATA SEQUENCE KYMNLVFPRK LCRLGLSYMG PNEMPILFPF AAQIRKLDLL YALLETEDHC DATA SEQUENCE TLIQKCPNLE VLETRNVIGD RGLEVLAQYC KQLKRLRIER GADEQGMEDE DATA SEQUENCE EGLVSQRGLI ALAQGCQELE YMAVYVSDIT NESLESIGTY LKNLCDFRLV DATA SEQUENCE LLDREERITD LPLDNGVRSL LIGCKKLRRF AFYLRQGGLT DLGLSYIGQY DATA SEQUENCE SPNVRWMLLG YVGESDEGLM EFSRGCPNLQ KLEMRGCCFS ERAIAAAVTK DATA SEQUENCE LPSLRYLWVQ GYRASMTGQD LMQMARPYWN IELIPSRXXX XXXXXXXXXX DATA SEQUENCE XXHPAHILAY YSLAGQRTDC PTTVRVLKEP I 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.604 174.600 0.007 0.000 1.055 12 S CA 0.000 58.204 58.200 0.006 0.000 1.107 12 S CB 0.000 63.203 63.200 0.005 0.000 0.593 13 C N 2.987 122.292 119.300 0.008 0.000 2.822 13 C HA 0.835 5.840 4.460 0.908 0.000 0.341 13 C C 0.325 175.321 174.990 0.010 0.000 1.301 13 C CA -0.356 58.668 59.018 0.009 0.000 1.706 13 C CB 1.239 28.985 27.740 0.011 0.000 2.178 13 C HN 1.075 nan 8.230 nan 0.000 0.481 14 V N 3.414 123.334 119.914 0.011 0.000 2.583 14 V HA 0.240 4.904 4.120 0.908 0.000 0.302 14 V C 1.018 177.121 176.094 0.015 0.000 1.033 14 V CA 0.642 62.949 62.300 0.012 0.000 1.194 14 V CB -0.956 30.875 31.823 0.013 0.000 0.879 14 V HN 1.036 nan 8.190 nan 0.000 0.482 15 A N 5.129 127.957 122.820 0.013 0.000 2.450 15 A HA 0.544 5.408 4.320 0.908 0.000 0.255 15 A C 0.726 178.324 177.584 0.023 0.000 1.096 15 A CA -0.214 51.833 52.037 0.016 0.000 0.778 15 A CB -0.055 18.951 19.000 0.010 0.000 1.031 15 A HN 0.910 nan 8.150 nan 0.000 0.494 16 T N 1.470 116.043 114.554 0.032 0.000 2.897 16 T HA 0.355 5.250 4.350 0.908 0.000 0.278 16 T C 1.674 176.409 174.700 0.059 0.000 0.981 16 T CA -0.239 61.889 62.100 0.047 0.000 0.973 16 T CB 1.102 70.004 68.868 0.058 0.000 1.092 16 T HN 0.425 nan 8.240 nan 0.000 0.543 17 V N 0.114 120.083 119.914 0.092 0.000 2.490 17 V HA -0.154 4.510 4.120 0.908 0.000 0.250 17 V C 2.172 178.333 176.094 0.111 0.000 1.061 17 V CA 1.940 64.312 62.300 0.120 0.000 1.064 17 V CB -0.962 31.001 31.823 0.233 0.000 0.670 17 V HN 0.905 nan 8.190 nan 0.000 0.461 18 D N 0.309 120.790 120.400 0.135 0.000 2.221 18 D HA -0.176 5.008 4.640 0.908 0.000 0.204 18 D C 1.626 177.956 176.300 0.051 0.000 0.982 18 D CA 1.053 55.124 54.000 0.119 0.000 0.857 18 D CB -0.100 40.775 40.800 0.125 0.000 0.934 18 D HN 0.428 nan 8.370 nan 0.000 0.475 19 D N -0.651 119.770 120.400 0.036 0.000 2.349 19 D HA -0.015 5.170 4.640 0.908 0.000 0.224 19 D C 0.938 177.234 176.300 -0.007 0.000 1.029 19 D CA 0.222 54.231 54.000 0.015 0.000 0.879 19 D CB 1.253 42.062 40.800 0.015 0.000 0.906 19 D HN 0.143 nan 8.370 nan 0.000 0.528 20 V N 0.220 120.122 119.914 -0.021 0.000 3.400 20 V HA 0.021 4.686 4.120 0.908 0.000 0.281 20 V C 1.241 177.275 176.094 -0.100 0.000 1.617 20 V CA -0.073 62.196 62.300 -0.051 0.000 1.044 20 V CB 0.883 32.681 31.823 -0.043 0.000 0.858 20 V HN -0.072 nan 8.190 nan 0.000 0.425 21 I N 0.775 121.265 120.570 -0.133 0.000 2.500 21 I HA -0.041 4.673 4.170 0.908 0.000 0.252 21 I C 2.024 177.991 176.117 -0.250 0.000 1.142 21 I CA 1.890 63.019 61.300 -0.284 0.000 1.451 21 I CB -0.141 37.562 38.000 -0.494 0.000 1.093 21 I HN 0.360 nan 8.210 nan 0.000 0.430 22 E N -0.112 119.996 120.200 -0.152 0.000 2.147 22 E HA -0.286 4.609 4.350 0.908 0.000 0.199 22 E C 2.071 178.633 176.600 -0.064 0.000 1.005 22 E CA 1.367 57.709 56.400 -0.098 0.000 0.810 22 E CB -0.100 29.570 29.700 -0.051 0.000 0.736 22 E HN 0.589 nan 8.360 nan 0.000 0.460 23 Q N -0.082 119.683 119.800 -0.057 0.000 2.062 23 Q HA -0.073 4.811 4.340 0.908 0.000 0.196 23 Q C 2.428 178.436 176.000 0.013 0.000 0.967 23 Q CA 0.851 56.648 55.803 -0.010 0.000 0.832 23 Q CB 0.063 28.777 28.738 -0.039 0.000 0.899 23 Q HN 0.207 nan 8.270 nan 0.000 0.442 24 V N 1.255 121.112 119.914 -0.095 0.000 2.427 24 V HA -0.261 4.403 4.120 0.908 0.000 0.248 24 V C 2.368 178.464 176.094 0.003 0.000 1.051 24 V CA 1.517 63.745 62.300 -0.120 0.000 1.048 24 V CB -0.504 31.211 31.823 -0.179 0.000 0.666 24 V HN 0.315 nan 8.190 nan 0.000 0.456 25 M N 1.579 121.131 119.600 -0.080 0.000 2.144 25 M HA -0.194 4.831 4.480 0.908 0.000 0.260 25 M C 2.165 178.482 176.300 0.028 0.000 1.067 25 M CA 2.560 57.812 55.300 -0.079 0.000 1.095 25 M CB -0.879 31.631 32.600 -0.149 0.000 1.365 25 M HN 0.544 nan 8.290 nan 0.000 0.406 26 T N -2.639 111.967 114.554 0.088 0.000 3.227 26 T HA -0.072 4.823 4.350 0.908 0.000 0.257 26 T C 0.774 175.464 174.700 -0.017 0.000 1.162 26 T CA 0.692 62.814 62.100 0.037 0.000 1.051 26 T CB -0.674 68.198 68.868 0.006 0.000 0.953 26 T HN 0.476 nan 8.240 nan 0.000 0.535 27 Y N 0.371 120.642 120.300 -0.048 0.000 2.481 27 Y HA 0.511 5.605 4.550 0.907 0.000 0.247 27 Y C 0.684 176.568 175.900 -0.027 0.000 1.151 27 Y CA -1.791 56.289 58.100 -0.034 0.000 1.238 27 Y CB 0.229 38.670 38.460 -0.032 0.000 1.179 27 Y HN 0.269 nan 8.280 nan 0.000 0.524 28 I N 0.212 120.846 120.570 0.106 0.000 2.312 28 I HA 0.089 4.804 4.170 0.908 0.000 0.291 28 I C 1.215 177.345 176.117 0.021 0.000 1.031 28 I CA 0.203 61.538 61.300 0.059 0.000 1.293 28 I CB 1.463 39.493 38.000 0.050 0.000 1.403 28 I HN -0.016 nan 8.210 nan 0.000 0.484 29 T N 2.489 117.050 114.554 0.012 0.000 3.038 29 T HA 0.003 4.897 4.350 0.908 0.000 0.244 29 T C 0.637 175.332 174.700 -0.009 0.000 1.016 29 T CA 0.015 62.106 62.100 -0.015 0.000 1.098 29 T CB 0.057 68.906 68.868 -0.031 0.000 0.954 29 T HN 0.578 nan 8.240 nan 0.000 0.469 30 D N 2.163 122.568 120.400 0.008 0.000 2.434 30 D HA 0.131 5.316 4.640 0.908 0.000 0.252 30 D C -1.654 174.660 176.300 0.022 0.000 1.185 30 D CA -1.940 52.068 54.000 0.012 0.000 0.886 30 D CB 1.647 42.462 40.800 0.025 0.000 1.148 30 D HN 0.118 nan 8.370 nan 0.000 0.483 31 P HA -0.159 nan 4.420 nan 0.000 0.218 31 P C 0.902 178.233 177.300 0.053 0.000 1.146 31 P CA 1.168 64.285 63.100 0.029 0.000 0.813 31 P CB 0.307 32.023 31.700 0.027 0.000 0.778 32 K N -0.880 119.552 120.400 0.053 0.000 2.361 32 K HA -0.015 4.849 4.320 0.908 0.000 0.196 32 K C 1.320 177.965 176.600 0.074 0.000 1.039 32 K CA 0.920 57.246 56.287 0.065 0.000 1.001 32 K CB -0.481 32.053 32.500 0.058 0.000 0.795 32 K HN 0.010 nan 8.250 nan 0.000 0.495 33 D N -0.530 119.912 120.400 0.071 0.000 2.271 33 D HA -0.002 5.182 4.640 0.908 0.000 0.206 33 D C 1.653 178.017 176.300 0.106 0.000 0.967 33 D CA 0.282 54.333 54.000 0.086 0.000 0.867 33 D CB 0.293 41.138 40.800 0.075 0.000 0.960 33 D HN -0.034 nan 8.370 nan 0.000 0.509 34 R N 1.016 121.570 120.500 0.091 0.000 2.066 34 R HA -0.090 4.795 4.340 0.908 0.000 0.232 34 R C 1.684 178.069 176.300 0.142 0.000 1.131 34 R CA 0.848 57.011 56.100 0.104 0.000 0.955 34 R CB -0.836 29.506 30.300 0.070 0.000 0.851 34 R HN 0.219 nan 8.270 nan 0.000 0.432 35 D N 0.156 120.634 120.400 0.130 0.000 2.177 35 D HA -0.163 5.021 4.640 0.908 0.000 0.189 35 D C 1.795 178.183 176.300 0.147 0.000 1.002 35 D CA 2.518 56.603 54.000 0.143 0.000 0.845 35 D CB 0.012 40.881 40.800 0.115 0.000 0.960 35 D HN 0.082 nan 8.370 nan 0.000 0.447 36 S N -0.184 115.593 115.700 0.130 0.000 2.353 36 S HA -0.205 4.810 4.470 0.908 0.000 0.222 36 S C 2.147 176.853 174.600 0.176 0.000 1.035 36 S CA 1.222 59.497 58.200 0.126 0.000 1.025 36 S CB -0.700 62.564 63.200 0.106 0.000 0.902 36 S HN 0.450 nan 8.310 nan 0.000 0.440 37 A N 2.021 124.983 122.820 0.236 0.000 1.948 37 A HA -0.180 4.685 4.320 0.908 0.000 0.220 37 A C 2.352 180.179 177.584 0.404 0.000 1.177 37 A CA 2.220 54.496 52.037 0.398 0.000 0.636 37 A CB -1.090 18.125 19.000 0.359 0.000 0.815 37 A HN 0.665 nan 8.150 nan 0.000 0.449 38 S N -0.934 114.944 115.700 0.296 0.000 2.474 38 S HA 0.079 5.093 4.470 0.908 0.000 0.235 38 S C 1.373 176.179 174.600 0.342 0.000 0.997 38 S CA 1.183 59.578 58.200 0.324 0.000 0.949 38 S CB -0.357 63.013 63.200 0.283 0.000 0.766 38 S HN 0.436 nan 8.310 nan 0.000 0.517 39 L N 1.500 122.856 121.223 0.222 0.000 2.640 39 L HA 0.290 5.175 4.340 0.908 0.000 0.230 39 L C 2.142 179.027 176.870 0.026 0.000 1.123 39 L CA 0.164 55.076 54.840 0.121 0.000 0.900 39 L CB 0.539 42.648 42.059 0.082 0.000 1.146 39 L HN 0.389 nan 8.230 nan 0.000 0.484 40 V N -1.934 117.968 119.914 -0.019 0.000 2.871 40 V HA 0.026 4.690 4.120 0.908 0.000 0.256 40 V C 0.649 176.588 176.094 -0.259 0.000 1.082 40 V CA 0.626 62.777 62.300 -0.250 0.000 1.105 40 V CB -0.332 31.098 31.823 -0.655 0.000 0.713 40 V HN 0.567 nan 8.190 nan 0.000 0.473 41 C N -2.398 116.835 119.300 -0.113 0.000 2.951 41 C HA 0.380 5.384 4.460 0.908 0.000 0.331 41 C C 1.128 176.178 174.990 0.100 0.000 1.256 41 C CA -0.403 58.581 59.018 -0.057 0.000 1.176 41 C CB 0.800 28.451 27.740 -0.148 0.000 1.349 41 C HN 0.411 nan 8.230 nan 0.000 0.473 42 R N 0.257 120.806 120.500 0.080 0.000 2.139 42 R HA -0.121 4.763 4.340 0.908 0.000 0.243 42 R C 2.436 178.892 176.300 0.261 0.000 1.145 42 R CA 2.074 58.257 56.100 0.139 0.000 0.976 42 R CB -0.220 30.122 30.300 0.069 0.000 0.866 42 R HN 0.719 nan 8.270 nan 0.000 0.449 43 R N -0.288 120.366 120.500 0.256 0.000 2.073 43 R HA -0.131 4.754 4.340 0.908 0.000 0.229 43 R C 1.785 178.314 176.300 0.381 0.000 1.120 43 R CA 1.323 57.600 56.100 0.295 0.000 0.967 43 R CB -0.092 30.381 30.300 0.289 0.000 0.862 43 R HN 0.218 nan 8.270 nan 0.000 0.436 44 W N 0.196 121.559 121.300 0.105 0.000 2.358 44 W HA -0.178 5.025 4.660 0.905 0.000 0.303 44 W C 1.988 178.574 176.519 0.113 0.000 1.208 44 W CA 0.612 58.014 57.345 0.095 0.000 1.274 44 W CB -1.114 28.400 29.460 0.091 0.000 1.138 44 W HN 0.082 nan 8.180 nan 0.000 0.515 45 F N 1.671 121.781 119.950 0.267 0.000 2.091 45 F HA -0.288 4.781 4.527 0.903 0.000 0.299 45 F C 2.354 178.223 175.800 0.114 0.000 1.103 45 F CA 2.555 60.647 58.000 0.154 0.000 1.228 45 F CB -0.559 38.497 39.000 0.093 0.000 0.984 45 F HN -0.184 nan 8.300 nan 0.000 0.477 46 K N 0.234 120.706 120.400 0.119 0.000 2.097 46 K HA -0.085 4.779 4.320 0.908 0.000 0.205 46 K C 2.120 178.679 176.600 -0.069 0.000 1.050 46 K CA 1.612 57.889 56.287 -0.016 0.000 0.938 46 K CB -0.239 32.338 32.500 0.127 0.000 0.718 46 K HN 0.381 nan 8.250 nan 0.000 0.442 47 I N 0.816 121.379 120.570 -0.013 0.000 2.315 47 I HA -0.249 4.466 4.170 0.908 0.000 0.248 47 I C 2.044 178.130 176.117 -0.051 0.000 1.117 47 I CA 1.478 62.754 61.300 -0.040 0.000 1.404 47 I CB -0.267 37.686 38.000 -0.077 0.000 1.071 47 I HN 0.286 nan 8.210 nan 0.000 0.419 48 D N 0.172 120.543 120.400 -0.048 0.000 2.117 48 D HA -0.228 4.956 4.640 0.908 0.000 0.198 48 D C 2.265 178.573 176.300 0.012 0.000 0.982 48 D CA 1.547 55.543 54.000 -0.007 0.000 0.828 48 D CB 0.015 40.840 40.800 0.043 0.000 0.967 48 D HN 0.158 nan 8.370 nan 0.000 0.464 49 S N -0.512 115.092 115.700 -0.160 0.000 2.370 49 S HA -0.212 4.803 4.470 0.908 0.000 0.226 49 S C 1.752 176.367 174.600 0.025 0.000 1.033 49 S CA 1.436 59.538 58.200 -0.163 0.000 1.011 49 S CB -0.450 62.446 63.200 -0.506 0.000 0.852 49 S HN 0.384 nan 8.310 nan 0.000 0.457 50 E N -0.255 119.935 120.200 -0.016 0.000 2.489 50 E HA 0.043 4.937 4.350 0.908 0.000 0.193 50 E C 1.482 178.094 176.600 0.020 0.000 1.057 50 E CA 0.985 57.392 56.400 0.012 0.000 0.866 50 E CB 0.282 29.981 29.700 -0.003 0.000 0.916 50 E HN 0.851 nan 8.360 nan 0.000 0.500 51 T N -2.740 111.825 114.554 0.020 0.000 2.975 51 T HA 0.174 5.069 4.350 0.908 0.000 0.261 51 T C 0.807 175.500 174.700 -0.013 0.000 0.984 51 T CA -0.566 61.533 62.100 -0.001 0.000 0.911 51 T CB 0.187 69.046 68.868 -0.016 0.000 1.127 51 T HN -0.184 nan 8.240 nan 0.000 0.514 52 R N 2.313 122.812 120.500 -0.003 0.000 2.504 52 R HA 0.120 5.004 4.340 0.908 0.000 0.291 52 R C 0.954 177.178 176.300 -0.127 0.000 0.974 52 R CA 0.604 56.638 56.100 -0.111 0.000 1.077 52 R CB 0.076 30.192 30.300 -0.306 0.000 0.926 52 R HN 0.448 nan 8.270 nan 0.000 0.407 53 E N 1.357 121.491 120.200 -0.111 0.000 2.244 53 E HA -0.012 4.882 4.350 0.908 0.000 0.196 53 E C -0.104 176.460 176.600 -0.060 0.000 0.939 53 E CA 0.266 56.625 56.400 -0.068 0.000 0.884 53 E CB 0.190 29.867 29.700 -0.038 0.000 0.850 53 E HN 0.509 nan 8.360 nan 0.000 0.481 54 H N 0.311 119.270 119.070 -0.185 0.000 2.600 54 H HA 0.451 5.551 4.556 0.907 0.000 0.357 54 H C -1.543 173.639 175.328 -0.243 0.000 1.106 54 H CA -0.513 55.429 56.048 -0.176 0.000 1.193 54 H CB 1.477 31.164 29.762 -0.124 0.000 1.594 54 H HN -0.187 nan 8.280 nan 0.000 0.526 55 V N 4.283 123.743 119.914 -0.756 0.000 2.709 55 V HA 0.269 4.934 4.120 0.908 0.000 0.308 55 V C -0.177 175.610 176.094 -0.513 0.000 1.062 55 V CA -0.635 61.378 62.300 -0.478 0.000 0.901 55 V CB 2.191 33.798 31.823 -0.360 0.000 1.003 55 V HN 0.873 nan 8.190 nan 0.000 0.425 56 T N 5.975 120.422 114.554 -0.179 0.000 2.823 56 T HA 0.595 5.490 4.350 0.908 0.000 0.279 56 T C -0.354 174.294 174.700 -0.088 0.000 0.998 56 T CA -0.360 61.672 62.100 -0.113 0.000 0.994 56 T CB 1.139 70.023 68.868 0.027 0.000 0.960 56 T HN 0.472 nan 8.240 nan 0.000 0.448 57 M N 2.681 122.201 119.600 -0.133 0.000 2.072 57 M HA 0.387 5.412 4.480 0.908 0.000 0.331 57 M C 1.083 177.326 176.300 -0.095 0.000 1.004 57 M CA -0.799 54.442 55.300 -0.098 0.000 0.952 57 M CB 1.574 34.065 32.600 -0.182 0.000 1.511 57 M HN 0.815 nan 8.290 nan 0.000 0.422 58 A N 4.392 127.192 122.820 -0.033 0.000 2.121 58 A HA 0.130 4.995 4.320 0.908 0.000 0.218 58 A C 0.703 178.274 177.584 -0.022 0.000 1.154 58 A CA 0.966 52.977 52.037 -0.044 0.000 0.679 58 A CB 0.258 19.246 19.000 -0.020 0.000 0.795 58 A HN 0.725 nan 8.150 nan 0.000 0.458 59 L N -0.077 121.157 121.223 0.020 0.000 2.580 59 L HA 0.169 5.053 4.340 0.908 0.000 0.266 59 L C 1.028 177.901 176.870 0.004 0.000 0.955 59 L CA -0.685 54.184 54.840 0.048 0.000 0.886 59 L CB 1.556 43.696 42.059 0.135 0.000 1.263 59 L HN 0.456 nan 8.230 nan 0.000 0.406 60 C N 1.969 121.199 119.300 -0.115 0.000 2.410 60 C HA -0.151 4.854 4.460 0.908 0.000 0.281 60 C C 1.735 176.741 174.990 0.027 0.000 1.318 60 C CA 0.473 59.374 59.018 -0.195 0.000 1.776 60 C CB -1.404 26.105 27.740 -0.385 0.000 1.942 60 C HN 0.779 nan 8.230 nan 0.000 0.508 61 Y N 0.767 121.173 120.300 0.178 0.000 2.502 61 Y HA 0.073 5.141 4.550 0.864 0.000 0.295 61 Y C 2.733 178.799 175.900 0.276 0.000 1.193 61 Y CA 0.770 58.995 58.100 0.208 0.000 1.295 61 Y CB -0.308 38.214 38.460 0.103 0.000 1.059 61 Y HN 0.323 nan 8.280 nan 0.000 0.514 62 T N -0.317 114.459 114.554 0.369 0.000 3.014 62 T HA 0.326 5.220 4.350 0.908 0.000 0.263 62 T C 0.519 175.418 174.700 0.331 0.000 1.078 62 T CA 0.740 63.062 62.100 0.369 0.000 1.135 62 T CB -0.090 68.954 68.868 0.293 0.000 0.895 62 T HN 0.282 nan 8.240 nan 0.000 0.480 63 A N 0.334 123.358 122.820 0.340 0.000 2.609 63 A HA 0.621 5.486 4.320 0.908 0.000 0.291 63 A C -0.080 177.684 177.584 0.300 0.000 1.096 63 A CA -0.741 51.473 52.037 0.295 0.000 0.684 63 A CB 0.869 20.030 19.000 0.267 0.000 1.282 63 A HN 0.257 nan 8.150 nan 0.000 0.412 64 T N -0.693 113.955 114.554 0.156 0.000 2.899 64 T HA 0.483 5.378 4.350 0.908 0.000 0.295 64 T C -1.992 172.614 174.700 -0.156 0.000 1.033 64 T CA -1.189 60.893 62.100 -0.030 0.000 1.084 64 T CB 0.849 69.691 68.868 -0.044 0.000 0.979 64 T HN 0.237 nan 8.240 nan 0.000 0.532 65 P HA -0.074 nan 4.420 nan 0.000 0.216 65 P C 1.176 178.390 177.300 -0.143 0.000 1.150 65 P CA 0.997 63.714 63.100 -0.638 0.000 0.837 65 P CB -0.026 31.113 31.700 -0.935 0.000 0.786 66 D N -0.414 119.906 120.400 -0.133 0.000 2.133 66 D HA -0.226 4.959 4.640 0.908 0.000 0.195 66 D C 2.114 178.422 176.300 0.013 0.000 0.997 66 D CA 1.266 55.241 54.000 -0.042 0.000 0.840 66 D CB -0.335 40.441 40.800 -0.040 0.000 0.947 66 D HN -0.049 nan 8.370 nan 0.000 0.452 67 R N -0.603 119.917 120.500 0.034 0.000 2.075 67 R HA -0.113 4.772 4.340 0.908 0.000 0.232 67 R C 2.354 178.706 176.300 0.086 0.000 1.126 67 R CA 1.003 57.141 56.100 0.063 0.000 0.963 67 R CB -0.486 29.865 30.300 0.085 0.000 0.858 67 R HN 0.287 nan 8.270 nan 0.000 0.435 68 L N 0.998 122.321 121.223 0.167 0.000 1.990 68 L HA -0.202 4.683 4.340 0.908 0.000 0.213 68 L C 2.250 179.230 176.870 0.184 0.000 1.072 68 L CA 2.592 57.576 54.840 0.239 0.000 0.755 68 L CB -0.702 41.600 42.059 0.404 0.000 0.889 68 L HN 0.358 nan 8.230 nan 0.000 0.432 69 S N -1.040 114.745 115.700 0.142 0.000 2.489 69 S HA -0.145 4.870 4.470 0.908 0.000 0.228 69 S C 2.105 176.743 174.600 0.063 0.000 0.995 69 S CA 0.589 58.856 58.200 0.113 0.000 0.934 69 S CB -0.546 62.708 63.200 0.089 0.000 0.771 69 S HN 0.640 nan 8.310 nan 0.000 0.522 70 R N 1.399 121.921 120.500 0.036 0.000 2.062 70 R HA 0.091 4.976 4.340 0.908 0.000 0.226 70 R C 2.509 178.787 176.300 -0.037 0.000 1.125 70 R CA 1.156 57.264 56.100 0.013 0.000 0.966 70 R CB -0.367 29.945 30.300 0.019 0.000 0.861 70 R HN 0.367 nan 8.270 nan 0.000 0.433 71 R N -0.013 120.416 120.500 -0.117 0.000 2.081 71 R HA -0.050 4.835 4.340 0.908 0.000 0.235 71 R C 0.001 175.968 176.300 -0.554 0.000 1.131 71 R CA 1.621 57.485 56.100 -0.393 0.000 0.960 71 R CB -0.073 29.867 30.300 -0.598 0.000 0.856 71 R HN 0.311 nan 8.270 nan 0.000 0.436 72 F N -0.023 119.932 119.950 0.008 0.000 2.523 72 F HA 0.374 5.441 4.527 0.900 0.000 0.322 72 F C -1.752 174.048 175.800 -0.000 0.000 1.361 72 F CA -2.268 55.723 58.000 -0.014 0.000 1.151 72 F CB 1.888 40.883 39.000 -0.010 0.000 1.391 72 F HN 0.028 nan 8.300 nan 0.000 0.566 73 P HA -0.106 nan 4.420 nan 0.000 0.225 73 P C -0.099 177.249 177.300 0.080 0.000 1.148 73 P CA 1.386 64.540 63.100 0.090 0.000 0.779 73 P CB 0.111 31.843 31.700 0.053 0.000 0.780 74 N N -1.003 117.748 118.700 0.084 0.000 2.401 74 N HA 0.178 5.463 4.740 0.908 0.000 0.264 74 N C -0.209 175.317 175.510 0.027 0.000 1.238 74 N CA -0.346 52.732 53.050 0.046 0.000 0.889 74 N CB 0.029 38.535 38.487 0.032 0.000 1.196 74 N HN 0.042 nan 8.380 nan 0.000 0.511 75 L N 1.040 122.282 121.223 0.033 0.000 2.543 75 L HA -0.019 4.865 4.340 0.908 0.000 0.285 75 L C 1.387 178.244 176.870 -0.021 0.000 1.236 75 L CA 0.394 55.222 54.840 -0.021 0.000 0.871 75 L CB 0.576 42.623 42.059 -0.020 0.000 1.121 75 L HN 0.304 nan 8.230 nan 0.000 0.501 76 R N 0.913 121.392 120.500 -0.036 0.000 2.254 76 R HA 0.155 5.040 4.340 0.908 0.000 0.193 76 R C 0.219 176.502 176.300 -0.028 0.000 0.929 76 R CA 0.234 56.320 56.100 -0.023 0.000 1.038 76 R CB 0.478 30.768 30.300 -0.017 0.000 1.009 76 R HN 0.561 nan 8.270 nan 0.000 0.512 77 S N 0.587 116.257 115.700 -0.050 0.000 2.614 77 S HA 0.537 5.552 4.470 0.908 0.000 0.275 77 S C -1.718 172.742 174.600 -0.234 0.000 1.161 77 S CA -0.707 57.465 58.200 -0.047 0.000 0.969 77 S CB 0.856 64.132 63.200 0.127 0.000 1.059 77 S HN 0.068 nan 8.310 nan 0.000 0.482 78 L N 4.143 125.236 121.223 -0.217 0.000 2.370 78 L HA 0.786 5.670 4.340 0.908 0.000 0.266 78 L C -1.062 175.657 176.870 -0.252 0.000 1.002 78 L CA -0.244 54.419 54.840 -0.294 0.000 0.818 78 L CB 1.852 43.812 42.059 -0.165 0.000 1.325 78 L HN 0.749 nan 8.230 nan 0.000 0.418 79 K N 5.302 125.532 120.400 -0.283 0.000 2.601 79 K HA 0.595 5.460 4.320 0.908 0.000 0.249 79 K C -2.164 174.289 176.600 -0.244 0.000 0.966 79 K CA -0.487 55.666 56.287 -0.223 0.000 0.827 79 K CB 1.051 33.445 32.500 -0.177 0.000 1.178 79 K HN 0.708 nan 8.250 nan 0.000 0.437 80 L N 4.049 125.153 121.223 -0.200 0.000 2.341 80 L HA 0.534 5.418 4.340 0.908 0.000 0.278 80 L C -0.517 176.250 176.870 -0.171 0.000 1.005 80 L CA -1.010 53.683 54.840 -0.245 0.000 0.818 80 L CB 1.882 43.733 42.059 -0.348 0.000 1.259 80 L HN 0.497 nan 8.230 nan 0.000 0.418 81 K N 0.916 121.208 120.400 -0.180 0.000 2.156 81 K HA 0.648 5.512 4.320 0.908 0.000 0.254 81 K C 0.379 176.920 176.600 -0.099 0.000 0.950 81 K CA -0.438 55.773 56.287 -0.127 0.000 0.849 81 K CB 2.318 34.739 32.500 -0.132 0.000 1.100 81 K HN 0.703 nan 8.250 nan 0.000 0.434 82 G N 1.629 110.402 108.800 -0.045 0.000 2.508 82 G HA2 0.091 4.596 3.960 0.908 0.000 0.217 82 G HA3 0.091 4.596 3.960 0.908 0.000 0.217 82 G C -0.540 174.443 174.900 0.138 0.000 2.004 82 G CA -0.315 44.816 45.100 0.053 0.000 0.750 82 G HN 0.397 nan 8.290 nan 0.000 0.730 83 K N 1.891 122.333 120.400 0.070 0.000 2.485 83 K HA 0.183 5.047 4.320 0.908 0.000 0.277 83 K C -2.298 174.115 176.600 -0.313 0.000 0.990 83 K CA -0.957 55.181 56.287 -0.248 0.000 0.994 83 K CB 0.585 32.974 32.500 -0.185 0.000 0.906 83 K HN 0.097 nan 8.250 nan 0.000 0.488 84 P HA -0.063 nan 4.420 nan 0.000 0.266 84 P C 0.255 177.347 177.300 -0.346 0.000 1.193 84 P CA 0.147 63.057 63.100 -0.316 0.000 0.770 84 P CB 0.508 31.937 31.700 -0.451 0.000 0.836 85 R N 2.457 122.790 120.500 -0.278 0.000 2.154 85 R HA -0.233 4.652 4.340 0.908 0.000 0.248 85 R C 1.909 178.100 176.300 -0.182 0.000 1.155 85 R CA 1.875 57.854 56.100 -0.202 0.000 0.979 85 R CB -0.774 29.441 30.300 -0.141 0.000 0.869 85 R HN 0.570 nan 8.270 nan 0.000 0.452 86 A N 0.195 122.737 122.820 -0.464 0.000 2.125 86 A HA -0.077 4.787 4.320 0.908 0.000 0.219 86 A C 2.136 179.577 177.584 -0.239 0.000 1.156 86 A CA 1.432 53.179 52.037 -0.483 0.000 0.671 86 A CB -0.382 17.802 19.000 -1.359 0.000 0.794 86 A HN 0.456 nan 8.150 nan 0.000 0.459 87 A N -0.394 122.258 122.820 -0.279 0.000 2.067 87 A HA -0.008 4.857 4.320 0.908 0.000 0.219 87 A C 1.987 179.474 177.584 -0.162 0.000 1.158 87 A CA 1.311 53.225 52.037 -0.205 0.000 0.661 87 A CB -0.519 18.348 19.000 -0.222 0.000 0.801 87 A HN 0.543 nan 8.150 nan 0.000 0.452 88 M N -1.557 117.922 119.600 -0.203 0.000 2.686 88 M HA 0.065 5.089 4.480 0.908 0.000 0.246 88 M C -0.187 175.726 176.300 -0.646 0.000 1.096 88 M CA 0.884 55.932 55.300 -0.420 0.000 1.076 88 M CB -0.133 32.139 32.600 -0.546 0.000 1.504 88 M HN 0.429 nan 8.290 nan 0.000 0.524 89 F N -0.101 119.776 119.950 -0.122 0.000 2.835 89 F HA 0.323 5.391 4.527 0.903 0.000 0.342 89 F C 0.311 176.060 175.800 -0.085 0.000 1.202 89 F CA -0.815 57.132 58.000 -0.089 0.000 1.240 89 F CB -0.174 38.777 39.000 -0.082 0.000 1.005 89 F HN 0.098 nan 8.300 nan 0.000 0.507 90 N N 1.680 120.384 118.700 0.006 0.000 2.708 90 N HA -0.214 5.070 4.740 0.908 0.000 0.251 90 N C 0.617 176.103 175.510 -0.040 0.000 1.017 90 N CA 0.750 53.798 53.050 -0.004 0.000 0.742 90 N CB -1.017 37.484 38.487 0.023 0.000 0.943 90 N HN 0.473 nan 8.380 nan 0.000 0.539 91 L N -1.138 120.049 121.223 -0.060 0.000 2.609 91 L HA 0.261 5.146 4.340 0.908 0.000 0.230 91 L C 0.641 177.549 176.870 0.064 0.000 1.087 91 L CA 0.329 55.115 54.840 -0.090 0.000 0.874 91 L CB 0.277 42.295 42.059 -0.069 0.000 1.114 91 L HN 0.087 nan 8.230 nan 0.000 0.488 92 I N 1.035 121.596 120.570 -0.015 0.000 2.377 92 I HA 0.365 5.080 4.170 0.908 0.000 0.293 92 I C -2.046 174.118 176.117 0.079 0.000 0.987 92 I CA -2.418 58.889 61.300 0.012 0.000 1.185 92 I CB 1.186 39.065 38.000 -0.202 0.000 1.341 92 I HN -0.230 nan 8.210 nan 0.000 0.455 93 P HA 0.037 nan 4.420 nan 0.000 0.267 93 P C 0.694 178.091 177.300 0.162 0.000 1.200 93 P CA 0.024 63.229 63.100 0.175 0.000 0.772 93 P CB 0.966 32.801 31.700 0.224 0.000 0.855 94 E N 2.867 123.136 120.200 0.116 0.000 2.106 94 E HA -0.205 4.689 4.350 0.908 0.000 0.192 94 E C 1.114 177.780 176.600 0.110 0.000 0.984 94 E CA 1.610 58.061 56.400 0.085 0.000 0.806 94 E CB -0.539 29.192 29.700 0.052 0.000 0.750 94 E HN 0.434 nan 8.360 nan 0.000 0.458 95 N N -0.386 118.397 118.700 0.139 0.000 2.370 95 N HA -0.082 5.203 4.740 0.908 0.000 0.198 95 N C 1.200 176.814 175.510 0.172 0.000 1.156 95 N CA 0.286 53.424 53.050 0.147 0.000 0.839 95 N CB -1.121 37.457 38.487 0.151 0.000 0.989 95 N HN 0.338 nan 8.380 nan 0.000 0.468 96 W N 1.668 122.987 121.300 0.032 0.000 2.321 96 W HA 0.012 5.188 4.660 0.859 0.000 0.306 96 W C 0.704 177.255 176.519 0.054 0.000 1.217 96 W CA 2.350 59.727 57.345 0.053 0.000 1.257 96 W CB -0.100 29.396 29.460 0.060 0.000 1.145 96 W HN 0.294 nan 8.180 nan 0.000 0.509 97 G N -3.347 105.454 108.800 0.001 0.000 2.352 97 G HA2 0.389 4.893 3.960 0.908 0.000 0.283 97 G HA3 0.389 4.893 3.960 0.908 0.000 0.283 97 G C 0.257 175.116 174.900 -0.068 0.000 1.308 97 G CA 0.020 44.973 45.100 -0.245 0.000 0.892 97 G HN 1.026 nan 8.290 nan 0.000 0.504 98 G N -1.761 107.068 108.800 0.047 0.000 2.134 98 G HA2 -0.069 4.436 3.960 0.908 0.000 0.209 98 G HA3 -0.069 4.436 3.960 0.908 0.000 0.209 98 G C 0.217 175.033 174.900 -0.140 0.000 0.993 98 G CA 0.424 45.515 45.100 -0.016 0.000 0.669 98 G HN 1.404 nan 8.290 nan 0.000 0.519 99 Y N -0.586 119.754 120.300 0.066 0.000 2.632 99 Y HA 0.297 5.390 4.550 0.906 0.000 0.329 99 Y C 1.597 177.502 175.900 0.008 0.000 1.174 99 Y CA 0.603 58.721 58.100 0.031 0.000 1.469 99 Y CB 1.468 39.960 38.460 0.054 0.000 1.242 99 Y HN -0.011 nan 8.280 nan 0.000 0.540 100 V N 3.012 122.950 119.914 0.041 0.000 3.541 100 V HA -0.144 4.521 4.120 0.908 0.000 0.267 100 V C 1.941 178.066 176.094 0.052 0.000 1.213 100 V CA 1.688 63.916 62.300 -0.121 0.000 1.149 100 V CB -0.303 31.131 31.823 -0.649 0.000 0.822 100 V HN 1.071 nan 8.190 nan 0.000 0.462 101 T N 0.003 114.607 114.554 0.083 0.000 2.777 101 T HA -0.051 4.844 4.350 0.908 0.000 0.266 101 T C 0.009 174.723 174.700 0.023 0.000 1.040 101 T CA 1.571 63.699 62.100 0.047 0.000 1.141 101 T CB -1.056 67.830 68.868 0.030 0.000 0.868 101 T HN 0.432 nan 8.240 nan 0.000 0.444 102 P HA 0.010 nan 4.420 nan 0.000 0.217 102 P C 0.754 177.907 177.300 -0.244 0.000 1.150 102 P CA 1.055 64.043 63.100 -0.188 0.000 0.832 102 P CB -0.357 31.144 31.700 -0.332 0.000 0.787 103 W N -0.070 121.228 121.300 -0.003 0.000 2.358 103 W HA -0.128 5.066 4.660 0.890 0.000 0.303 103 W C 2.367 178.919 176.519 0.056 0.000 1.208 103 W CA 1.085 58.447 57.345 0.029 0.000 1.274 103 W CB -1.609 27.873 29.460 0.036 0.000 1.138 103 W HN -0.167 nan 8.180 nan 0.000 0.515 104 V N -0.076 119.984 119.914 0.244 0.000 2.515 104 V HA -0.223 4.442 4.120 0.908 0.000 0.250 104 V C 2.149 178.303 176.094 0.100 0.000 1.058 104 V CA 2.626 65.036 62.300 0.183 0.000 1.064 104 V CB -1.113 30.806 31.823 0.160 0.000 0.675 104 V HN 0.312 nan 8.190 nan 0.000 0.461 105 T N -0.933 113.650 114.554 0.048 0.000 2.821 105 T HA -0.210 4.684 4.350 0.908 0.000 0.267 105 T C 1.839 176.548 174.700 0.014 0.000 1.046 105 T CA 1.880 63.989 62.100 0.014 0.000 1.139 105 T CB -0.423 68.434 68.868 -0.017 0.000 0.871 105 T HN 0.617 nan 8.240 nan 0.000 0.454 106 E N 0.881 121.086 120.200 0.008 0.000 2.077 106 E HA -0.006 4.888 4.350 0.908 0.000 0.193 106 E C 2.019 178.661 176.600 0.070 0.000 0.989 106 E CA 1.193 57.603 56.400 0.017 0.000 0.800 106 E CB -0.645 29.047 29.700 -0.013 0.000 0.746 106 E HN 0.712 nan 8.360 nan 0.000 0.452 107 I N -0.079 120.560 120.570 0.116 0.000 2.163 107 I HA -0.324 4.391 4.170 0.908 0.000 0.243 107 I C 2.407 178.563 176.117 0.065 0.000 1.085 107 I CA 1.187 62.552 61.300 0.108 0.000 1.347 107 I CB -0.404 37.678 38.000 0.137 0.000 1.044 107 I HN 0.078 nan 8.210 nan 0.000 0.408 108 S N 0.699 116.431 115.700 0.053 0.000 2.368 108 S HA -0.268 4.747 4.470 0.908 0.000 0.226 108 S C 1.658 176.272 174.600 0.023 0.000 1.044 108 S CA 2.356 60.574 58.200 0.030 0.000 1.062 108 S CB -0.571 62.640 63.200 0.019 0.000 0.931 108 S HN 0.536 nan 8.310 nan 0.000 0.440 109 N N 0.095 118.808 118.700 0.022 0.000 2.368 109 N HA 0.113 5.398 4.740 0.908 0.000 0.176 109 N C 0.839 176.362 175.510 0.022 0.000 1.021 109 N CA 0.699 53.758 53.050 0.016 0.000 0.888 109 N CB 0.141 38.632 38.487 0.007 0.000 0.995 109 N HN 0.274 nan 8.380 nan 0.000 0.437 110 N N -0.282 118.437 118.700 0.032 0.000 2.129 110 N HA 0.169 5.453 4.740 0.908 0.000 0.222 110 N C -0.508 175.032 175.510 0.050 0.000 1.303 110 N CA 0.134 53.206 53.050 0.037 0.000 0.897 110 N CB 1.274 39.782 38.487 0.035 0.000 1.093 110 N HN 0.063 nan 8.380 nan 0.000 0.501 111 L N 1.462 122.720 121.223 0.058 0.000 2.956 111 L HA 0.366 5.250 4.340 0.908 0.000 0.232 111 L C 0.975 177.870 176.870 0.042 0.000 1.291 111 L CA -0.167 54.709 54.840 0.060 0.000 1.122 111 L CB 0.445 42.552 42.059 0.079 0.000 1.461 111 L HN -0.289 nan 8.230 nan 0.000 0.470 112 R N -0.059 120.461 120.500 0.033 0.000 2.369 112 R HA -0.095 4.789 4.340 0.908 0.000 0.200 112 R C 1.483 177.794 176.300 0.018 0.000 1.046 112 R CA 0.582 56.696 56.100 0.024 0.000 1.057 112 R CB -0.154 30.158 30.300 0.020 0.000 0.888 112 R HN 0.386 nan 8.270 nan 0.000 0.474 113 Q N -0.901 118.910 119.800 0.019 0.000 2.189 113 Q HA 0.201 5.085 4.340 0.908 0.000 0.223 113 Q C -0.769 175.234 176.000 0.004 0.000 0.828 113 Q CA -0.200 55.609 55.803 0.011 0.000 0.967 113 Q CB 0.599 29.343 28.738 0.011 0.000 1.139 113 Q HN 0.098 nan 8.270 nan 0.000 0.497 114 L N 1.795 123.022 121.223 0.007 0.000 2.462 114 L HA 0.068 4.952 4.340 0.908 0.000 0.272 114 L C 0.744 177.608 176.870 -0.011 0.000 1.166 114 L CA 0.959 55.796 54.840 -0.004 0.000 0.880 114 L CB 0.642 42.702 42.059 0.003 0.000 1.142 114 L HN 0.183 nan 8.230 nan 0.000 0.473 115 K N 1.251 121.640 120.400 -0.020 0.000 2.412 115 K HA 0.256 5.120 4.320 0.908 0.000 0.202 115 K C 0.159 176.738 176.600 -0.034 0.000 1.102 115 K CA -0.111 56.164 56.287 -0.021 0.000 1.027 115 K CB 0.570 33.061 32.500 -0.016 0.000 0.931 115 K HN 0.416 nan 8.250 nan 0.000 0.557 116 S N 0.810 116.483 115.700 -0.046 0.000 2.619 116 S HA 0.496 5.511 4.470 0.908 0.000 0.280 116 S C -1.375 173.159 174.600 -0.110 0.000 1.150 116 S CA -0.547 57.614 58.200 -0.065 0.000 0.978 116 S CB 1.828 65.010 63.200 -0.031 0.000 1.041 116 S HN 0.044 nan 8.310 nan 0.000 0.485 117 V N 5.223 125.025 119.914 -0.187 0.000 2.588 117 V HA 0.520 5.184 4.120 0.908 0.000 0.304 117 V C -0.615 175.245 176.094 -0.389 0.000 1.042 117 V CA -0.698 61.394 62.300 -0.348 0.000 0.877 117 V CB 1.628 33.133 31.823 -0.530 0.000 0.996 117 V HN 1.007 nan 8.190 nan 0.000 0.425 118 H N 4.539 123.323 119.070 -0.476 0.000 2.800 118 H HA 0.609 5.713 4.556 0.913 0.000 0.322 118 H C -1.698 173.440 175.328 -0.316 0.000 0.979 118 H CA -0.758 55.086 56.048 -0.341 0.000 1.277 118 H CB 0.941 30.609 29.762 -0.157 0.000 1.484 118 H HN 0.495 nan 8.280 nan 0.000 0.512 119 F N 3.773 123.851 119.950 0.214 0.000 2.420 119 F HA 0.411 5.480 4.527 0.904 0.000 0.342 119 F C 0.279 176.162 175.800 0.138 0.000 1.113 119 F CA -0.814 57.227 58.000 0.069 0.000 1.059 119 F CB 1.474 40.477 39.000 0.006 0.000 1.128 119 F HN 0.452 nan 8.300 nan 0.000 0.475 120 R N 2.724 123.336 120.500 0.186 0.000 2.451 120 R HA 0.507 5.391 4.340 0.908 0.000 0.307 120 R C -0.185 176.133 176.300 0.029 0.000 0.965 120 R CA -0.629 55.526 56.100 0.092 0.000 0.865 120 R CB 0.670 30.936 30.300 -0.057 0.000 1.174 120 R HN 0.743 nan 8.270 nan 0.000 0.455 121 R N 3.322 123.842 120.500 0.033 0.000 3.336 121 R HA -0.181 4.704 4.340 0.908 0.000 0.260 121 R C -0.645 175.658 176.300 0.005 0.000 1.032 121 R CA 1.004 57.101 56.100 -0.005 0.000 0.693 121 R CB -1.156 29.112 30.300 -0.055 0.000 1.134 121 R HN 0.574 nan 8.270 nan 0.000 0.433 122 M N 0.431 120.044 119.600 0.021 0.000 2.716 122 M HA 0.486 5.511 4.480 0.908 0.000 0.307 122 M C 0.348 176.633 176.300 -0.024 0.000 1.223 122 M CA -1.118 54.165 55.300 -0.029 0.000 0.871 122 M CB 1.763 34.302 32.600 -0.101 0.000 1.739 122 M HN -0.089 nan 8.290 nan 0.000 0.475 123 I N 2.702 123.222 120.570 -0.084 0.000 2.312 123 I HA 0.295 5.009 4.170 0.908 0.000 0.291 123 I C -0.487 175.644 176.117 0.023 0.000 1.031 123 I CA -0.390 60.889 61.300 -0.035 0.000 1.293 123 I CB 0.482 38.376 38.000 -0.176 0.000 1.403 123 I HN 0.285 nan 8.210 nan 0.000 0.484 124 V N 6.140 126.124 119.914 0.117 0.000 2.444 124 V HA 0.341 5.006 4.120 0.908 0.000 0.294 124 V C 0.439 176.662 176.094 0.215 0.000 1.022 124 V CA -0.496 61.855 62.300 0.085 0.000 0.850 124 V CB 1.834 33.670 31.823 0.023 0.000 0.992 124 V HN 0.907 nan 8.190 nan 0.000 0.426 125 S N 2.133 117.922 115.700 0.148 0.000 2.730 125 S HA 0.375 5.390 4.470 0.908 0.000 0.284 125 S C 0.591 175.274 174.600 0.139 0.000 1.153 125 S CA -0.522 57.778 58.200 0.166 0.000 0.995 125 S CB 1.569 64.842 63.200 0.122 0.000 1.058 125 S HN 0.592 nan 8.310 nan 0.000 0.552 126 D N 0.010 120.493 120.400 0.139 0.000 2.144 126 D HA -0.041 5.143 4.640 0.908 0.000 0.200 126 D C 1.730 178.069 176.300 0.064 0.000 0.978 126 D CA 0.731 54.795 54.000 0.107 0.000 0.833 126 D CB -0.392 40.470 40.800 0.103 0.000 0.961 126 D HN 0.410 nan 8.370 nan 0.000 0.470 127 L N 1.477 122.735 121.223 0.057 0.000 2.017 127 L HA -0.180 4.705 4.340 0.908 0.000 0.208 127 L C 1.410 178.297 176.870 0.029 0.000 1.073 127 L CA 2.009 56.871 54.840 0.036 0.000 0.745 127 L CB -0.831 41.245 42.059 0.030 0.000 0.894 127 L HN -0.012 nan 8.230 nan 0.000 0.432 128 D N -0.509 119.913 120.400 0.036 0.000 2.178 128 D HA -0.219 4.965 4.640 0.908 0.000 0.202 128 D C 2.060 178.380 176.300 0.033 0.000 0.974 128 D CA 1.716 55.734 54.000 0.030 0.000 0.841 128 D CB -0.818 39.996 40.800 0.023 0.000 0.953 128 D HN 0.544 nan 8.370 nan 0.000 0.478 129 L N -1.563 119.673 121.223 0.022 0.000 2.313 129 L HA 0.169 5.054 4.340 0.908 0.000 0.214 129 L C 1.657 178.531 176.870 0.005 0.000 1.119 129 L CA 1.527 56.374 54.840 0.011 0.000 0.809 129 L CB -0.699 41.335 42.059 -0.041 0.000 0.933 129 L HN -0.168 nan 8.230 nan 0.000 0.449 130 D N 0.938 121.342 120.400 0.007 0.000 2.117 130 D HA -0.173 5.012 4.640 0.908 0.000 0.198 130 D C 2.365 178.632 176.300 -0.055 0.000 0.982 130 D CA 1.388 55.378 54.000 -0.016 0.000 0.828 130 D CB 0.150 40.950 40.800 0.000 0.000 0.967 130 D HN 0.236 nan 8.370 nan 0.000 0.464 131 R N -0.148 120.337 120.500 -0.024 0.000 2.081 131 R HA -0.037 4.847 4.340 0.908 0.000 0.235 131 R C 2.439 178.728 176.300 -0.018 0.000 1.131 131 R CA 0.646 56.730 56.100 -0.025 0.000 0.960 131 R CB -0.436 29.863 30.300 -0.000 0.000 0.856 131 R HN 0.286 nan 8.270 nan 0.000 0.436 132 L N 0.403 121.634 121.223 0.014 0.000 2.012 132 L HA -0.199 4.686 4.340 0.908 0.000 0.210 132 L C 2.377 179.245 176.870 -0.003 0.000 1.073 132 L CA 1.704 56.564 54.840 0.033 0.000 0.748 132 L CB -0.530 41.574 42.059 0.075 0.000 0.891 132 L HN 0.263 nan 8.230 nan 0.000 0.431 133 A N -0.162 122.642 122.820 -0.026 0.000 1.877 133 A HA -0.250 4.615 4.320 0.908 0.000 0.216 133 A C 2.244 179.769 177.584 -0.100 0.000 1.186 133 A CA 1.860 53.879 52.037 -0.031 0.000 0.620 133 A CB -0.360 18.636 19.000 -0.007 0.000 0.822 133 A HN 0.401 nan 8.150 nan 0.000 0.443 134 K N -0.560 119.715 120.400 -0.210 0.000 2.155 134 K HA 0.085 4.949 4.320 0.908 0.000 0.203 134 K C 2.180 178.723 176.600 -0.095 0.000 1.052 134 K CA 0.889 57.029 56.287 -0.245 0.000 0.948 134 K CB -0.200 32.131 32.500 -0.281 0.000 0.728 134 K HN 0.434 nan 8.250 nan 0.000 0.448 135 A N 0.739 123.526 122.820 -0.055 0.000 1.970 135 A HA -0.051 4.814 4.320 0.908 0.000 0.216 135 A C 2.002 179.583 177.584 -0.005 0.000 1.170 135 A CA 1.252 53.277 52.037 -0.020 0.000 0.645 135 A CB -0.026 18.973 19.000 -0.002 0.000 0.816 135 A HN 0.049 nan 8.150 nan 0.000 0.447 136 R N -2.249 118.249 120.500 -0.002 0.000 2.257 136 R HA 0.474 5.359 4.340 0.908 0.000 0.195 136 R C 1.269 177.576 176.300 0.012 0.000 0.921 136 R CA 1.015 57.119 56.100 0.007 0.000 1.069 136 R CB -0.300 30.005 30.300 0.007 0.000 1.115 136 R HN 0.590 nan 8.270 nan 0.000 0.571 137 A N 0.818 123.650 122.820 0.020 0.000 5.395 137 A HA -0.382 4.482 4.320 0.908 0.000 0.332 137 A C 1.079 178.686 177.584 0.038 0.000 1.754 137 A CA 1.902 53.968 52.037 0.047 0.000 0.716 137 A CB -1.684 17.345 19.000 0.047 0.000 1.411 137 A HN 0.391 nan 8.150 nan 0.000 0.398 138 D N 0.074 120.493 120.400 0.033 0.000 2.351 138 D HA 0.040 5.225 4.640 0.908 0.000 0.216 138 D C 1.113 177.421 176.300 0.014 0.000 0.968 138 D CA 1.309 55.322 54.000 0.022 0.000 0.899 138 D CB -0.340 40.470 40.800 0.017 0.000 0.907 138 D HN 0.472 nan 8.370 nan 0.000 0.514 139 D N -0.415 119.992 120.400 0.011 0.000 2.289 139 D HA -0.025 5.159 4.640 0.908 0.000 0.207 139 D C 0.580 176.880 176.300 -0.001 0.000 0.966 139 D CA -0.037 53.966 54.000 0.004 0.000 0.868 139 D CB 0.039 40.842 40.800 0.004 0.000 0.943 139 D HN 0.130 nan 8.370 nan 0.000 0.514 140 L N 1.946 123.169 121.223 0.000 0.000 2.623 140 L HA 0.021 4.905 4.340 0.908 0.000 0.281 140 L C 1.184 178.047 176.870 -0.011 0.000 1.150 140 L CA 0.411 55.245 54.840 -0.010 0.000 0.965 140 L CB 0.028 42.081 42.059 -0.010 0.000 1.303 140 L HN -0.086 nan 8.230 nan 0.000 0.467 141 E N 1.261 121.450 120.200 -0.017 0.000 2.170 141 E HA -0.015 4.879 4.350 0.908 0.000 0.191 141 E C 0.252 176.838 176.600 -0.024 0.000 0.981 141 E CA 0.893 57.284 56.400 -0.015 0.000 0.830 141 E CB 0.340 30.031 29.700 -0.016 0.000 0.775 141 E HN 0.645 nan 8.360 nan 0.000 0.470 142 T N -0.208 114.321 114.554 -0.041 0.000 3.032 142 T HA 0.463 5.357 4.350 0.908 0.000 0.312 142 T C -1.765 172.878 174.700 -0.096 0.000 1.078 142 T CA -0.905 61.160 62.100 -0.059 0.000 1.028 142 T CB 1.390 70.224 68.868 -0.058 0.000 1.091 142 T HN -0.020 nan 8.240 nan 0.000 0.457 143 L N 3.710 124.868 121.223 -0.108 0.000 2.381 143 L HA 0.728 5.612 4.340 0.908 0.000 0.274 143 L C -1.061 175.702 176.870 -0.178 0.000 0.988 143 L CA -0.329 54.415 54.840 -0.160 0.000 0.824 143 L CB 1.623 43.606 42.059 -0.127 0.000 1.263 143 L HN 0.732 nan 8.230 nan 0.000 0.410 144 K N 6.821 127.070 120.400 -0.253 0.000 2.507 144 K HA 0.474 5.338 4.320 0.908 0.000 0.253 144 K C -1.253 175.248 176.600 -0.165 0.000 0.969 144 K CA -0.459 55.658 56.287 -0.284 0.000 0.908 144 K CB 1.423 33.549 32.500 -0.623 0.000 1.127 144 K HN 0.581 nan 8.250 nan 0.000 0.437 145 L N 3.221 124.405 121.223 -0.064 0.000 2.328 145 L HA 0.181 5.066 4.340 0.908 0.000 0.280 145 L C -0.169 176.765 176.870 0.108 0.000 1.111 145 L CA -0.500 54.375 54.840 0.058 0.000 0.909 145 L CB 0.091 42.137 42.059 -0.022 0.000 1.277 145 L HN 0.500 nan 8.230 nan 0.000 0.433 146 D N 5.207 125.683 120.400 0.127 0.000 2.443 146 D HA 0.155 5.339 4.640 0.908 0.000 0.221 146 D C 0.237 176.606 176.300 0.115 0.000 1.097 146 D CA -0.389 53.680 54.000 0.115 0.000 0.865 146 D CB 0.547 41.468 40.800 0.201 0.000 1.034 146 D HN 0.341 nan 8.370 nan 0.000 0.511 147 K N 1.578 122.025 120.400 0.080 0.000 3.071 147 K HA -0.166 4.698 4.320 0.908 0.000 0.265 147 K C -0.324 176.310 176.600 0.056 0.000 1.060 147 K CA 0.346 56.651 56.287 0.031 0.000 0.767 147 K CB -2.324 30.165 32.500 -0.018 0.000 1.241 147 K HN 0.406 nan 8.250 nan 0.000 0.486 148 C N 0.395 119.779 119.300 0.140 0.000 2.325 148 C HA 0.690 5.694 4.460 0.908 0.000 0.370 148 C C 1.087 176.190 174.990 0.190 0.000 1.217 148 C CA -0.148 58.980 59.018 0.183 0.000 2.254 148 C CB 1.496 29.404 27.740 0.279 0.000 2.282 148 C HN 0.634 nan 8.230 nan 0.000 0.564 149 S N -0.915 114.883 115.700 0.163 0.000 2.651 149 S HA 0.808 5.823 4.470 0.908 0.000 0.279 149 S C 0.027 174.708 174.600 0.135 0.000 1.148 149 S CA 0.277 58.501 58.200 0.039 0.000 0.837 149 S CB 1.369 64.545 63.200 -0.039 0.000 1.138 149 S HN 2.285 nan 8.310 nan 0.000 0.478 150 G N -0.141 108.664 108.800 0.008 0.000 2.184 150 G HA2 -0.088 4.416 3.960 0.908 0.000 0.206 150 G HA3 -0.088 4.416 3.960 0.908 0.000 0.206 150 G C -0.223 174.780 174.900 0.172 0.000 0.995 150 G CA 0.095 45.254 45.100 0.098 0.000 0.651 150 G HN 1.490 nan 8.290 nan 0.000 0.511 151 F N 0.472 120.474 119.950 0.087 0.000 2.697 151 F HA 0.950 6.021 4.527 0.906 0.000 0.386 151 F C 0.393 176.256 175.800 0.105 0.000 1.154 151 F CA -0.344 57.704 58.000 0.081 0.000 1.108 151 F CB 1.129 40.165 39.000 0.060 0.000 1.429 151 F HN 0.521 nan 8.300 nan 0.000 0.509 152 T N -4.066 110.648 114.554 0.268 0.000 2.754 152 T HA 0.284 5.178 4.350 0.908 0.000 0.296 152 T C 0.577 175.336 174.700 0.099 0.000 1.205 152 T CA -0.036 62.132 62.100 0.114 0.000 1.009 152 T CB 0.787 69.709 68.868 0.090 0.000 1.368 152 T HN 0.989 nan 8.240 nan 0.000 0.509 153 T N -1.350 113.212 114.554 0.013 0.000 2.977 153 T HA -0.053 4.842 4.350 0.908 0.000 0.271 153 T C 1.100 175.830 174.700 0.049 0.000 1.105 153 T CA 1.478 63.566 62.100 -0.019 0.000 1.116 153 T CB -0.732 68.203 68.868 0.112 0.000 0.878 153 T HN 0.601 nan 8.240 nan 0.000 0.509 154 D N 1.851 122.296 120.400 0.076 0.000 2.117 154 D HA 0.006 5.190 4.640 0.908 0.000 0.197 154 D C 2.410 178.753 176.300 0.071 0.000 0.987 154 D CA 1.400 55.448 54.000 0.081 0.000 0.829 154 D CB -0.944 39.903 40.800 0.079 0.000 0.961 154 D HN 0.570 nan 8.370 nan 0.000 0.460 155 G N 1.031 109.874 108.800 0.073 0.000 2.433 155 G HA2 -0.202 4.302 3.960 0.908 0.000 0.216 155 G HA3 -0.202 4.302 3.960 0.908 0.000 0.216 155 G C 1.792 176.677 174.900 -0.025 0.000 1.186 155 G CA 0.356 45.478 45.100 0.037 0.000 0.779 155 G HN 0.244 nan 8.290 nan 0.000 0.543 156 L N -0.325 120.842 121.223 -0.093 0.000 2.042 156 L HA -0.095 4.789 4.340 0.908 0.000 0.210 156 L C 2.755 179.622 176.870 -0.005 0.000 1.076 156 L CA 0.756 55.478 54.840 -0.197 0.000 0.749 156 L CB -0.529 41.171 42.059 -0.597 0.000 0.893 156 L HN 0.230 nan 8.230 nan 0.000 0.432 157 L N -0.595 120.677 121.223 0.082 0.000 2.046 157 L HA -0.189 4.696 4.340 0.908 0.000 0.208 157 L C 2.763 179.701 176.870 0.113 0.000 1.077 157 L CA 1.872 56.802 54.840 0.149 0.000 0.747 157 L CB -0.568 41.577 42.059 0.144 0.000 0.896 157 L HN 0.151 nan 8.230 nan 0.000 0.432 158 S N -0.409 115.357 115.700 0.111 0.000 2.359 158 S HA -0.199 4.816 4.470 0.908 0.000 0.224 158 S C 2.104 176.830 174.600 0.210 0.000 1.035 158 S CA 1.703 60.012 58.200 0.182 0.000 1.018 158 S CB -0.587 62.699 63.200 0.144 0.000 0.876 158 S HN 0.593 nan 8.310 nan 0.000 0.448 159 I N 0.878 121.509 120.570 0.102 0.000 2.353 159 I HA 0.015 4.729 4.170 0.908 0.000 0.248 159 I C 2.063 178.232 176.117 0.087 0.000 1.119 159 I CA 1.356 62.706 61.300 0.084 0.000 1.417 159 I CB -0.639 37.369 38.000 0.013 0.000 1.078 159 I HN 0.243 nan 8.210 nan 0.000 0.421 160 V N -0.521 119.446 119.914 0.088 0.000 2.970 160 V HA -0.078 4.587 4.120 0.908 0.000 0.260 160 V C 2.398 178.523 176.094 0.051 0.000 1.100 160 V CA 1.722 64.078 62.300 0.093 0.000 1.122 160 V CB -1.791 30.124 31.823 0.154 0.000 0.721 160 V HN 0.718 nan 8.190 nan 0.000 0.483 161 T N -1.692 112.867 114.554 0.009 0.000 3.031 161 T HA -0.023 4.872 4.350 0.908 0.000 0.254 161 T C 1.678 176.251 174.700 -0.212 0.000 1.060 161 T CA 1.330 63.356 62.100 -0.124 0.000 1.135 161 T CB -0.564 68.180 68.868 -0.206 0.000 0.896 161 T HN 0.600 nan 8.240 nan 0.000 0.472 162 H N -0.393 118.677 119.070 -0.000 0.000 2.525 162 H HA 0.380 5.480 4.556 0.908 0.000 0.275 162 H C 0.479 175.805 175.328 -0.004 0.000 0.984 162 H CA 0.290 56.334 56.048 -0.006 0.000 1.264 162 H CB 0.114 29.877 29.762 0.000 0.000 1.432 162 H HN 0.350 nan 8.280 nan 0.000 0.549 163 C N 2.124 121.488 119.300 0.107 0.000 2.170 163 C HA 0.266 5.270 4.460 0.908 0.000 0.339 163 C C 1.182 176.195 174.990 0.038 0.000 1.056 163 C CA -0.618 58.437 59.018 0.062 0.000 1.535 163 C CB -0.637 27.133 27.740 0.050 0.000 1.785 163 C HN 0.566 nan 8.230 nan 0.000 0.440 164 R N 0.783 121.298 120.500 0.025 0.000 2.313 164 R HA 0.035 4.920 4.340 0.908 0.000 0.199 164 R C 0.997 177.311 176.300 0.023 0.000 0.958 164 R CA 0.578 56.687 56.100 0.016 0.000 1.047 164 R CB 0.208 30.504 30.300 -0.006 0.000 0.955 164 R HN 0.595 nan 8.270 nan 0.000 0.481 165 K N 0.881 121.294 120.400 0.021 0.000 2.478 165 K HA 0.272 5.136 4.320 0.908 0.000 0.205 165 K C -0.132 176.478 176.600 0.017 0.000 1.033 165 K CA -0.197 56.101 56.287 0.018 0.000 1.091 165 K CB 0.784 33.291 32.500 0.012 0.000 0.844 165 K HN 0.030 nan 8.250 nan 0.000 0.507 166 I N 2.172 122.755 120.570 0.023 0.000 2.821 166 I HA -0.160 4.554 4.170 0.908 0.000 0.294 166 I C 1.096 177.225 176.117 0.020 0.000 1.210 166 I CA 0.903 62.214 61.300 0.019 0.000 1.430 166 I CB 0.303 38.321 38.000 0.030 0.000 1.356 166 I HN 0.177 nan 8.210 nan 0.000 0.563 167 K N 3.004 123.409 120.400 0.008 0.000 2.244 167 K HA 0.031 4.896 4.320 0.908 0.000 0.200 167 K C 0.753 177.358 176.600 0.009 0.000 1.052 167 K CA 0.687 56.979 56.287 0.008 0.000 0.980 167 K CB 0.307 32.806 32.500 -0.001 0.000 0.838 167 K HN 0.746 nan 8.250 nan 0.000 0.481 168 T N 0.540 115.092 114.554 -0.002 0.000 2.937 168 T HA 0.469 5.363 4.350 0.908 0.000 0.297 168 T C -1.769 172.922 174.700 -0.014 0.000 0.991 168 T CA -0.838 61.258 62.100 -0.008 0.000 0.990 168 T CB 1.076 69.928 68.868 -0.026 0.000 0.991 168 T HN -0.029 nan 8.240 nan 0.000 0.440 169 L N 5.769 127.001 121.223 0.014 0.000 2.372 169 L HA 0.849 5.734 4.340 0.908 0.000 0.274 169 L C -1.752 175.141 176.870 0.038 0.000 0.988 169 L CA -0.723 54.128 54.840 0.018 0.000 0.833 169 L CB 1.552 43.652 42.059 0.067 0.000 1.236 169 L HN 0.854 nan 8.230 nan 0.000 0.410 170 L N 5.334 126.554 121.223 -0.005 0.000 2.408 170 L HA 0.598 5.482 4.340 0.908 0.000 0.268 170 L C -0.571 176.330 176.870 0.052 0.000 0.986 170 L CA -0.366 54.486 54.840 0.021 0.000 0.820 170 L CB 2.145 44.169 42.059 -0.060 0.000 1.303 170 L HN 0.878 nan 8.230 nan 0.000 0.411 171 M N 2.676 122.371 119.600 0.158 0.000 2.410 171 M HA 0.233 5.258 4.480 0.908 0.000 0.376 171 M C -0.073 176.373 176.300 0.243 0.000 1.051 171 M CA -0.209 55.232 55.300 0.235 0.000 0.949 171 M CB 0.828 33.645 32.600 0.363 0.000 1.577 171 M HN 0.583 nan 8.290 nan 0.000 0.560 172 E N 2.397 122.698 120.200 0.168 0.000 2.765 172 E HA -0.177 4.718 4.350 0.908 0.000 0.256 172 E C 0.080 176.726 176.600 0.076 0.000 0.935 172 E CA 0.983 57.463 56.400 0.134 0.000 0.954 172 E CB 0.270 30.035 29.700 0.109 0.000 0.908 172 E HN 0.364 nan 8.360 nan 0.000 0.500 173 E N 1.225 121.432 120.200 0.011 0.000 3.170 173 E HA -0.240 4.655 4.350 0.908 0.000 0.284 173 E C -0.843 175.713 176.600 -0.074 0.000 0.967 173 E CA 0.635 56.992 56.400 -0.070 0.000 0.919 173 E CB -0.880 28.777 29.700 -0.073 0.000 1.469 173 E HN 0.408 nan 8.360 nan 0.000 0.444 174 S N 0.118 115.814 115.700 -0.007 0.000 2.584 174 S HA 0.340 5.355 4.470 0.908 0.000 0.273 174 S C -0.044 174.335 174.600 -0.368 0.000 1.311 174 S CA -0.111 58.083 58.200 -0.009 0.000 1.034 174 S CB 1.428 64.829 63.200 0.335 0.000 0.939 174 S HN 0.342 nan 8.310 nan 0.000 0.513 175 S N 2.727 118.176 115.700 -0.418 0.000 2.449 175 S HA 0.831 5.846 4.470 0.908 0.000 0.310 175 S C -0.601 173.515 174.600 -0.807 0.000 1.096 175 S CA -0.790 56.981 58.200 -0.715 0.000 1.095 175 S CB 0.141 63.078 63.200 -0.438 0.000 1.007 175 S HN 0.622 nan 8.310 nan 0.000 0.474 176 F N -0.985 118.612 119.950 -0.588 0.000 2.711 176 F HA 0.768 5.839 4.527 0.907 0.000 0.313 176 F C -0.547 175.015 175.800 -0.397 0.000 1.141 176 F CA -1.278 56.281 58.000 -0.734 0.000 0.941 176 F CB 1.029 39.348 39.000 -1.136 0.000 1.349 176 F HN 0.401 nan 8.300 nan 0.000 0.464 177 S N 0.445 116.193 115.700 0.079 0.000 2.438 177 S HA 0.210 5.225 4.470 0.908 0.000 0.293 177 S C -0.658 174.041 174.600 0.165 0.000 1.141 177 S CA -0.596 57.654 58.200 0.084 0.000 1.080 177 S CB 0.877 64.096 63.200 0.031 0.000 0.978 177 S HN 0.627 nan 8.310 nan 0.000 0.479 178 E N 2.971 123.277 120.200 0.177 0.000 2.014 178 E HA 0.177 5.071 4.350 0.908 0.000 0.275 178 E C 0.152 176.834 176.600 0.138 0.000 0.997 178 E CA -0.226 56.287 56.400 0.190 0.000 0.804 178 E CB 0.281 30.131 29.700 0.250 0.000 1.090 178 E HN 0.467 nan 8.360 nan 0.000 0.401 179 K N 2.589 123.062 120.400 0.122 0.000 2.262 179 K HA 0.046 4.910 4.320 0.908 0.000 0.200 179 K C -0.257 176.405 176.600 0.102 0.000 1.049 179 K CA 0.896 57.241 56.287 0.096 0.000 0.979 179 K CB 0.252 32.800 32.500 0.079 0.000 0.773 179 K HN 0.559 nan 8.250 nan 0.000 0.474 180 D N -3.285 117.198 120.400 0.138 0.000 2.779 180 D HA 0.181 5.365 4.640 0.908 0.000 0.331 180 D C -0.044 176.342 176.300 0.143 0.000 1.331 180 D CA -0.880 53.188 54.000 0.112 0.000 0.866 180 D CB 0.435 41.282 40.800 0.078 0.000 1.409 180 D HN -0.127 nan 8.370 nan 0.000 0.486 181 G N -1.288 107.535 108.800 0.038 0.000 3.575 181 G HA2 0.101 4.606 3.960 0.908 0.000 0.273 181 G HA3 0.101 4.606 3.960 0.908 0.000 0.273 181 G C 0.496 175.270 174.900 -0.210 0.000 1.053 181 G CA -0.366 44.670 45.100 -0.107 0.000 0.803 181 G HN 0.416 nan 8.290 nan 0.000 0.528 182 K N 0.435 120.813 120.400 -0.037 0.000 2.296 182 K HA -0.029 4.835 4.320 0.908 0.000 0.200 182 K C 2.136 178.743 176.600 0.011 0.000 1.048 182 K CA 0.547 56.830 56.287 -0.007 0.000 0.966 182 K CB -0.222 32.303 32.500 0.041 0.000 0.754 182 K HN 0.548 nan 8.250 nan 0.000 0.466 183 W N 1.948 123.227 121.300 -0.034 0.000 2.335 183 W HA -0.175 5.031 4.660 0.910 0.000 0.311 183 W C 1.413 177.894 176.519 -0.064 0.000 1.213 183 W CA 0.527 57.838 57.345 -0.056 0.000 1.274 183 W CB -1.036 28.362 29.460 -0.103 0.000 1.148 183 W HN 0.006 nan 8.180 nan 0.000 0.498 184 L N 0.519 120.999 121.223 -1.238 0.000 2.093 184 L HA -0.229 4.655 4.340 0.908 0.000 0.208 184 L C 2.929 179.548 176.870 -0.419 0.000 1.085 184 L CA 2.432 56.611 54.840 -1.102 0.000 0.755 184 L CB -0.852 40.370 42.059 -1.396 0.000 0.904 184 L HN 0.069 nan 8.230 nan 0.000 0.435 185 H N -0.189 118.655 119.070 -0.376 0.000 2.353 185 H HA -0.244 4.856 4.556 0.907 0.000 0.300 185 H C 2.092 177.352 175.328 -0.113 0.000 1.090 185 H CA 2.056 57.982 56.048 -0.203 0.000 1.327 185 H CB 0.220 29.887 29.762 -0.158 0.000 1.383 185 H HN 0.265 nan 8.280 nan 0.000 0.508 186 E N 0.357 120.549 120.200 -0.014 0.000 2.085 186 E HA -0.156 4.739 4.350 0.908 0.000 0.194 186 E C 2.280 178.883 176.600 0.006 0.000 0.994 186 E CA 1.482 57.905 56.400 0.039 0.000 0.801 186 E CB -0.452 29.312 29.700 0.107 0.000 0.743 186 E HN 0.577 nan 8.360 nan 0.000 0.453 187 L N -0.222 120.989 121.223 -0.021 0.000 2.017 187 L HA -0.198 4.686 4.340 0.908 0.000 0.208 187 L C 2.531 179.355 176.870 -0.077 0.000 1.073 187 L CA 1.251 56.088 54.840 -0.006 0.000 0.745 187 L CB -0.655 41.417 42.059 0.021 0.000 0.894 187 L HN 0.258 nan 8.230 nan 0.000 0.432 188 A N -0.835 121.885 122.820 -0.167 0.000 1.948 188 A HA -0.276 4.589 4.320 0.908 0.000 0.220 188 A C 2.186 179.610 177.584 -0.266 0.000 1.177 188 A CA 1.777 53.689 52.037 -0.208 0.000 0.636 188 A CB -0.444 18.391 19.000 -0.275 0.000 0.815 188 A HN 0.527 nan 8.150 nan 0.000 0.449 189 Q N -2.308 117.272 119.800 -0.366 0.000 2.331 189 Q HA -0.033 4.851 4.340 0.908 0.000 0.203 189 Q C 1.049 176.681 176.000 -0.613 0.000 0.944 189 Q CA 0.997 56.487 55.803 -0.522 0.000 0.892 189 Q CB 0.135 28.488 28.738 -0.642 0.000 0.983 189 Q HN 0.859 nan 8.270 nan 0.000 0.482 190 H N -2.281 116.737 119.070 -0.086 0.000 3.643 190 H HA 0.164 5.264 4.556 0.907 0.000 0.256 190 H C -0.184 175.123 175.328 -0.035 0.000 1.107 190 H CA -0.160 55.857 56.048 -0.053 0.000 1.175 190 H CB 0.569 30.304 29.762 -0.045 0.000 1.519 190 H HN 0.084 nan 8.280 nan 0.000 0.565 191 N N 0.607 119.341 118.700 0.058 0.000 2.499 191 N HA 0.078 5.363 4.740 0.908 0.000 0.281 191 N C 0.573 176.096 175.510 0.020 0.000 1.098 191 N CA 0.288 53.365 53.050 0.045 0.000 0.979 191 N CB 1.481 39.996 38.487 0.047 0.000 1.121 191 N HN -0.101 nan 8.380 nan 0.000 0.466 192 T N -0.345 114.222 114.554 0.022 0.000 2.969 192 T HA 0.054 4.948 4.350 0.908 0.000 0.258 192 T C 1.044 175.751 174.700 0.013 0.000 0.962 192 T CA 0.246 62.353 62.100 0.011 0.000 0.903 192 T CB 0.063 68.936 68.868 0.009 0.000 1.177 192 T HN 0.637 nan 8.240 nan 0.000 0.511 193 S N 0.400 116.112 115.700 0.019 0.000 2.512 193 S HA 0.318 5.333 4.470 0.908 0.000 0.216 193 S C 0.489 175.101 174.600 0.020 0.000 1.006 193 S CA -0.436 57.773 58.200 0.016 0.000 0.915 193 S CB -0.168 63.041 63.200 0.015 0.000 0.824 193 S HN 0.186 nan 8.310 nan 0.000 0.497 194 L N 3.034 124.275 121.223 0.031 0.000 2.667 194 L HA 0.081 4.966 4.340 0.908 0.000 0.278 194 L C 1.042 177.933 176.870 0.036 0.000 1.217 194 L CA 0.938 55.803 54.840 0.041 0.000 0.935 194 L CB -0.146 41.950 42.059 0.061 0.000 1.193 194 L HN 0.311 nan 8.230 nan 0.000 0.493 195 E N 2.510 122.728 120.200 0.030 0.000 2.306 195 E HA 0.162 5.056 4.350 0.908 0.000 0.201 195 E C -0.575 176.043 176.600 0.030 0.000 0.874 195 E CA 0.246 56.660 56.400 0.023 0.000 0.972 195 E CB 0.961 30.666 29.700 0.008 0.000 0.957 195 E HN 0.424 nan 8.360 nan 0.000 0.492 196 V N 1.127 121.058 119.914 0.027 0.000 2.623 196 V HA 0.577 5.241 4.120 0.908 0.000 0.304 196 V C -1.992 174.123 176.094 0.036 0.000 1.054 196 V CA -0.933 61.380 62.300 0.022 0.000 0.882 196 V CB 1.853 33.673 31.823 -0.006 0.000 1.002 196 V HN 0.049 nan 8.190 nan 0.000 0.424 197 L N 5.521 126.770 121.223 0.042 0.000 2.409 197 L HA 0.769 5.654 4.340 0.908 0.000 0.272 197 L C -1.110 175.757 176.870 -0.004 0.000 0.980 197 L CA -0.033 54.856 54.840 0.082 0.000 0.826 197 L CB 1.924 44.065 42.059 0.137 0.000 1.268 197 L HN 0.895 nan 8.230 nan 0.000 0.407 198 N N 4.811 123.540 118.700 0.049 0.000 2.594 198 N HA 0.321 5.606 4.740 0.908 0.000 0.280 198 N C -1.529 174.070 175.510 0.150 0.000 1.156 198 N CA -0.391 52.640 53.050 -0.032 0.000 0.831 198 N CB 0.650 39.124 38.487 -0.022 0.000 1.379 198 N HN 0.496 nan 8.380 nan 0.000 0.536 199 F N 2.724 122.767 119.950 0.154 0.000 2.739 199 F HA 0.378 5.449 4.527 0.906 0.000 0.345 199 F C 0.895 176.826 175.800 0.219 0.000 1.373 199 F CA -0.942 57.206 58.000 0.247 0.000 1.160 199 F CB -0.273 38.990 39.000 0.437 0.000 1.137 199 F HN 0.196 nan 8.300 nan 0.000 0.524 200 Y N 2.178 122.461 120.300 -0.029 0.000 2.053 200 Y HA -0.169 4.925 4.550 0.907 0.000 0.277 200 Y C 1.472 177.315 175.900 -0.094 0.000 1.159 200 Y CA 1.781 59.808 58.100 -0.121 0.000 1.125 200 Y CB -0.005 38.382 38.460 -0.122 0.000 0.969 200 Y HN 0.436 nan 8.280 nan 0.000 0.492 201 M N 1.777 121.310 119.600 -0.112 0.000 3.307 201 M HA 0.267 5.292 4.480 0.908 0.000 0.222 201 M C -1.027 175.167 176.300 -0.177 0.000 1.243 201 M CA -0.103 54.986 55.300 -0.350 0.000 1.270 201 M CB -0.402 31.947 32.600 -0.419 0.000 1.187 201 M HN 0.196 nan 8.290 nan 0.000 0.598 202 T N -1.343 113.168 114.554 -0.072 0.000 2.933 202 T HA 0.544 5.439 4.350 0.908 0.000 0.305 202 T C -0.805 173.830 174.700 -0.110 0.000 1.092 202 T CA -0.968 61.071 62.100 -0.101 0.000 1.008 202 T CB 1.428 70.342 68.868 0.078 0.000 1.102 202 T HN 0.385 nan 8.240 nan 0.000 0.469 203 E N 2.470 122.507 120.200 -0.271 0.000 1.932 203 E HA 0.284 5.179 4.350 0.908 0.000 0.275 203 E C -1.252 175.217 176.600 -0.218 0.000 1.159 203 E CA -0.179 56.104 56.400 -0.194 0.000 0.905 203 E CB -0.052 29.516 29.700 -0.220 0.000 1.059 203 E HN 0.540 nan 8.360 nan 0.000 0.400 204 F N 0.739 120.728 119.950 0.065 0.000 2.449 204 F HA 0.391 5.462 4.527 0.907 0.000 0.342 204 F C 0.820 176.623 175.800 0.005 0.000 1.127 204 F CA -0.756 57.281 58.000 0.061 0.000 0.975 204 F CB 1.969 40.963 39.000 -0.011 0.000 1.146 204 F HN 0.485 nan 8.300 nan 0.000 0.444 205 A N 2.751 125.703 122.820 0.221 0.000 2.382 205 A HA 0.218 5.082 4.320 0.908 0.000 0.228 205 A C 1.265 178.934 177.584 0.141 0.000 1.217 205 A CA 0.073 52.195 52.037 0.142 0.000 0.923 205 A CB 0.020 19.077 19.000 0.095 0.000 0.979 205 A HN 0.710 nan 8.150 nan 0.000 0.515 206 K N 0.398 120.898 120.400 0.166 0.000 2.374 206 K HA 0.304 5.168 4.320 0.908 0.000 0.202 206 K C 0.118 176.749 176.600 0.052 0.000 1.040 206 K CA -0.058 56.294 56.287 0.108 0.000 1.085 206 K CB 0.359 32.926 32.500 0.112 0.000 0.873 206 K HN 0.697 nan 8.250 nan 0.000 0.539 207 I N -1.850 118.746 120.570 0.043 0.000 2.566 207 I HA 0.342 5.056 4.170 0.908 0.000 0.303 207 I C -0.091 176.094 176.117 0.113 0.000 0.983 207 I CA -0.771 60.488 61.300 -0.069 0.000 1.235 207 I CB 1.775 39.593 38.000 -0.303 0.000 1.386 207 I HN -0.231 nan 8.210 nan 0.000 0.494 208 S N 5.020 120.738 115.700 0.030 0.000 2.442 208 S HA 0.465 5.480 4.470 0.908 0.000 0.297 208 S C -1.345 173.202 174.600 -0.089 0.000 1.131 208 S CA -1.660 56.549 58.200 0.016 0.000 1.092 208 S CB 1.161 64.341 63.200 -0.034 0.000 0.998 208 S HN 0.635 nan 8.310 nan 0.000 0.478 209 P HA -0.124 nan 4.420 nan 0.000 0.219 209 P C 0.954 178.061 177.300 -0.322 0.000 1.146 209 P CA 0.914 63.595 63.100 -0.698 0.000 0.808 209 P CB 0.138 31.343 31.700 -0.825 0.000 0.779 210 K N 0.368 120.657 120.400 -0.185 0.000 2.063 210 K HA -0.151 4.714 4.320 0.908 0.000 0.208 210 K C 1.731 178.281 176.600 -0.083 0.000 1.048 210 K CA 1.221 57.444 56.287 -0.107 0.000 0.928 210 K CB -1.125 31.337 32.500 -0.065 0.000 0.713 210 K HN 0.204 nan 8.250 nan 0.000 0.442 211 D N 0.797 121.150 120.400 -0.080 0.000 2.144 211 D HA -0.140 5.045 4.640 0.908 0.000 0.199 211 D C 1.941 178.196 176.300 -0.076 0.000 0.984 211 D CA 0.620 54.571 54.000 -0.083 0.000 0.834 211 D CB -0.039 40.701 40.800 -0.100 0.000 0.955 211 D HN 0.022 nan 8.370 nan 0.000 0.465 212 L N 1.254 122.433 121.223 -0.074 0.000 2.044 212 L HA -0.079 4.806 4.340 0.908 0.000 0.205 212 L C 2.204 179.138 176.870 0.108 0.000 1.075 212 L CA 1.685 56.511 54.840 -0.024 0.000 0.747 212 L CB -0.607 41.366 42.059 -0.144 0.000 0.903 212 L HN -0.065 nan 8.230 nan 0.000 0.435 213 E N -1.270 118.972 120.200 0.070 0.000 2.070 213 E HA -0.326 4.568 4.350 0.908 0.000 0.197 213 E C 2.051 178.681 176.600 0.051 0.000 1.004 213 E CA 2.000 58.473 56.400 0.122 0.000 0.805 213 E CB -0.225 29.483 29.700 0.013 0.000 0.744 213 E HN 0.599 nan 8.360 nan 0.000 0.451 214 T N -0.436 114.115 114.554 -0.005 0.000 2.915 214 T HA -0.076 4.819 4.350 0.908 0.000 0.269 214 T C 1.907 176.592 174.700 -0.024 0.000 1.071 214 T CA 1.121 63.199 62.100 -0.036 0.000 1.132 214 T CB -0.282 68.541 68.868 -0.075 0.000 0.878 214 T HN 0.233 nan 8.240 nan 0.000 0.479 215 I N 1.385 121.960 120.570 0.007 0.000 2.226 215 I HA -0.076 4.639 4.170 0.908 0.000 0.245 215 I C 3.089 179.238 176.117 0.054 0.000 1.100 215 I CA 1.211 62.528 61.300 0.030 0.000 1.374 215 I CB -0.608 37.429 38.000 0.062 0.000 1.057 215 I HN 0.354 nan 8.210 nan 0.000 0.413 216 A N 0.588 123.464 122.820 0.094 0.000 1.972 216 A HA -0.219 4.645 4.320 0.908 0.000 0.219 216 A C 2.388 179.944 177.584 -0.048 0.000 1.169 216 A CA 1.537 53.580 52.037 0.010 0.000 0.635 216 A CB -0.549 18.369 19.000 -0.136 0.000 0.810 216 A HN 0.319 nan 8.150 nan 0.000 0.446 217 R N -0.489 119.987 120.500 -0.038 0.000 2.148 217 R HA -0.014 4.871 4.340 0.908 0.000 0.223 217 R C 1.203 177.478 176.300 -0.041 0.000 1.088 217 R CA 1.327 57.397 56.100 -0.050 0.000 0.985 217 R CB -0.046 30.225 30.300 -0.049 0.000 0.880 217 R HN 0.476 nan 8.270 nan 0.000 0.451 218 N N -1.151 117.530 118.700 -0.032 0.000 2.356 218 N HA 0.027 5.312 4.740 0.908 0.000 0.178 218 N C -0.592 174.908 175.510 -0.016 0.000 1.075 218 N CA 0.358 53.391 53.050 -0.028 0.000 0.889 218 N CB 0.601 39.066 38.487 -0.036 0.000 0.999 218 N HN 0.086 nan 8.380 nan 0.000 0.464 219 C N 1.764 121.060 119.300 -0.008 0.000 2.242 219 C HA 0.379 5.383 4.460 0.908 0.000 0.317 219 C C 1.603 176.590 174.990 -0.005 0.000 1.087 219 C CA -0.801 58.219 59.018 0.003 0.000 1.535 219 C CB 0.014 27.769 27.740 0.025 0.000 1.893 219 C HN 0.177 nan 8.230 nan 0.000 0.426 220 R N 1.052 121.546 120.500 -0.010 0.000 2.189 220 R HA -0.037 4.847 4.340 0.908 0.000 0.223 220 R C 1.758 178.051 176.300 -0.012 0.000 1.092 220 R CA 1.010 57.100 56.100 -0.017 0.000 0.989 220 R CB -0.139 30.151 30.300 -0.017 0.000 0.876 220 R HN 0.586 nan 8.270 nan 0.000 0.457 221 S N 0.128 115.826 115.700 -0.003 0.000 2.614 221 S HA 0.156 5.170 4.470 0.908 0.000 0.230 221 S C -0.117 174.489 174.600 0.009 0.000 0.952 221 S CA -0.513 57.687 58.200 -0.000 0.000 0.949 221 S CB 0.009 63.209 63.200 -0.000 0.000 0.786 221 S HN 0.060 nan 8.310 nan 0.000 0.478 222 L N 2.438 123.670 121.223 0.014 0.000 2.433 222 L HA 0.191 5.076 4.340 0.908 0.000 0.275 222 L C 0.691 177.583 176.870 0.035 0.000 1.128 222 L CA 0.611 55.474 54.840 0.037 0.000 0.875 222 L CB 0.479 42.570 42.059 0.054 0.000 1.171 222 L HN 0.031 nan 8.230 nan 0.000 0.463 223 V N 2.542 122.480 119.914 0.041 0.000 3.307 223 V HA 0.270 4.934 4.120 0.908 0.000 0.244 223 V C 0.563 176.690 176.094 0.055 0.000 1.196 223 V CA 0.669 62.990 62.300 0.035 0.000 1.132 223 V CB 0.612 32.445 31.823 0.015 0.000 0.875 223 V HN 0.781 nan 8.190 nan 0.000 0.468 224 S N 0.589 116.325 115.700 0.059 0.000 2.677 224 S HA 0.654 5.669 4.470 0.908 0.000 0.283 224 S C -1.291 173.342 174.600 0.055 0.000 1.159 224 S CA -0.333 57.898 58.200 0.051 0.000 1.001 224 S CB 1.643 64.841 63.200 -0.003 0.000 1.032 224 S HN 0.475 nan 8.310 nan 0.000 0.487 225 V N 3.777 123.738 119.914 0.079 0.000 2.760 225 V HA 0.788 5.452 4.120 0.908 0.000 0.309 225 V C -1.566 174.360 176.094 -0.280 0.000 1.077 225 V CA -0.637 61.648 62.300 -0.026 0.000 0.910 225 V CB 1.800 33.690 31.823 0.112 0.000 1.008 225 V HN 0.891 nan 8.190 nan 0.000 0.424 226 K N 4.193 124.331 120.400 -0.437 0.000 2.371 226 K HA 0.891 5.755 4.320 0.908 0.000 0.251 226 K C -1.555 174.643 176.600 -0.671 0.000 0.934 226 K CA -0.751 55.173 56.287 -0.605 0.000 0.798 226 K CB 2.668 34.861 32.500 -0.512 0.000 1.204 226 K HN 0.624 nan 8.250 nan 0.000 0.427 227 V N 0.600 120.187 119.914 -0.544 0.000 3.206 227 V HA 0.483 5.148 4.120 0.908 0.000 0.305 227 V C 0.283 176.318 176.094 -0.098 0.000 1.257 227 V CA -0.602 61.373 62.300 -0.541 0.000 1.057 227 V CB 2.323 33.928 31.823 -0.363 0.000 1.075 227 V HN 0.990 nan 8.190 nan 0.000 0.443 228 G N -0.292 108.536 108.800 0.046 0.000 2.783 228 G HA2 0.192 4.696 3.960 0.908 0.000 0.182 228 G HA3 0.192 4.696 3.960 0.908 0.000 0.182 228 G C -0.199 174.713 174.900 0.020 0.000 1.516 228 G CA -0.051 45.086 45.100 0.061 0.000 1.079 228 G HN 0.657 nan 8.290 nan 0.000 0.573 229 D N 0.540 120.958 120.400 0.030 0.000 2.856 229 D HA 0.164 5.348 4.640 0.908 0.000 0.242 229 D C -0.090 176.332 176.300 0.204 0.000 1.226 229 D CA -0.024 54.060 54.000 0.140 0.000 0.855 229 D CB -0.554 40.337 40.800 0.151 0.000 1.065 229 D HN 0.136 nan 8.370 nan 0.000 0.462 230 F N 1.285 121.348 119.950 0.189 0.000 2.578 230 F HA -0.051 5.021 4.527 0.908 0.000 0.376 230 F C 1.616 177.516 175.800 0.167 0.000 1.085 230 F CA -0.373 57.720 58.000 0.155 0.000 1.260 230 F CB 0.689 39.767 39.000 0.129 0.000 1.095 230 F HN -0.183 nan 8.300 nan 0.000 0.573 231 E N 3.966 124.376 120.200 0.351 0.000 2.498 231 E HA -0.069 4.825 4.350 0.908 0.000 0.252 231 E C 0.998 177.749 176.600 0.251 0.000 1.025 231 E CA 0.173 56.731 56.400 0.264 0.000 0.938 231 E CB 0.527 30.342 29.700 0.191 0.000 0.947 231 E HN 0.546 nan 8.360 nan 0.000 0.478 232 I N 4.695 125.439 120.570 0.290 0.000 2.300 232 I HA -0.345 4.370 4.170 0.908 0.000 0.252 232 I C 2.165 178.433 176.117 0.252 0.000 1.119 232 I CA 1.086 62.552 61.300 0.278 0.000 1.384 232 I CB -0.139 37.990 38.000 0.216 0.000 1.062 232 I HN 0.595 nan 8.210 nan 0.000 0.426 233 L N -0.320 121.077 121.223 0.290 0.000 2.131 233 L HA -0.222 4.662 4.340 0.908 0.000 0.210 233 L C 2.188 179.103 176.870 0.075 0.000 1.092 233 L CA 1.277 56.228 54.840 0.185 0.000 0.759 233 L CB -0.477 41.657 42.059 0.126 0.000 0.903 233 L HN 0.311 nan 8.230 nan 0.000 0.435 234 E N -0.283 119.941 120.200 0.041 0.000 2.478 234 E HA -0.109 4.785 4.350 0.908 0.000 0.198 234 E C 1.572 178.095 176.600 -0.128 0.000 1.046 234 E CA 0.465 56.831 56.400 -0.055 0.000 0.870 234 E CB 0.169 29.812 29.700 -0.094 0.000 0.818 234 E HN 0.520 nan 8.360 nan 0.000 0.527 235 L N 0.115 121.279 121.223 -0.098 0.000 2.728 235 L HA 0.070 4.954 4.340 0.908 0.000 0.238 235 L C 1.685 178.483 176.870 -0.120 0.000 1.143 235 L CA -0.223 54.492 54.840 -0.208 0.000 0.937 235 L CB 0.543 42.378 42.059 -0.374 0.000 1.225 235 L HN -0.003 nan 8.230 nan 0.000 0.507 236 V N 0.672 120.594 119.914 0.013 0.000 2.332 236 V HA -0.236 4.428 4.120 0.908 0.000 0.248 236 V C 2.567 178.675 176.094 0.023 0.000 1.055 236 V CA 2.339 64.682 62.300 0.071 0.000 1.038 236 V CB -0.837 31.005 31.823 0.031 0.000 0.651 236 V HN 0.621 nan 8.190 nan 0.000 0.450 237 G N -0.881 107.908 108.800 -0.018 0.000 2.421 237 G HA2 -0.324 4.180 3.960 0.908 0.000 0.216 237 G HA3 -0.324 4.180 3.960 0.908 0.000 0.216 237 G C 1.548 176.418 174.900 -0.050 0.000 1.171 237 G CA 1.000 46.080 45.100 -0.033 0.000 0.775 237 G HN 0.498 nan 8.290 nan 0.000 0.543 238 F N 1.022 120.845 119.950 -0.212 0.000 2.091 238 F HA -0.074 4.998 4.527 0.907 0.000 0.299 238 F C 2.320 177.988 175.800 -0.220 0.000 1.103 238 F CA 1.609 59.447 58.000 -0.269 0.000 1.228 238 F CB -0.381 38.364 39.000 -0.425 0.000 0.984 238 F HN 0.153 nan 8.300 nan 0.000 0.477 239 F N 0.553 120.383 119.950 -0.200 0.000 2.186 239 F HA -0.149 4.922 4.527 0.907 0.000 0.299 239 F C 2.366 177.985 175.800 -0.301 0.000 1.090 239 F CA 1.267 59.075 58.000 -0.321 0.000 1.307 239 F CB -0.434 38.441 39.000 -0.208 0.000 1.019 239 F HN -0.122 nan 8.300 nan 0.000 0.489 240 K N 0.083 120.458 120.400 -0.043 0.000 2.148 240 K HA -0.099 4.765 4.320 0.908 0.000 0.204 240 K C 2.178 178.704 176.600 -0.123 0.000 1.050 240 K CA 1.094 57.336 56.287 -0.075 0.000 0.942 240 K CB -0.281 32.183 32.500 -0.059 0.000 0.724 240 K HN 0.215 nan 8.250 nan 0.000 0.446 241 A N 1.113 123.823 122.820 -0.182 0.000 2.021 241 A HA 0.127 4.992 4.320 0.908 0.000 0.216 241 A C 1.610 179.057 177.584 -0.229 0.000 1.163 241 A CA 0.801 52.730 52.037 -0.181 0.000 0.676 241 A CB -0.052 18.854 19.000 -0.157 0.000 0.818 241 A HN 0.230 nan 8.150 nan 0.000 0.453 242 A N 0.280 122.872 122.820 -0.381 0.000 3.051 242 A HA 0.541 5.406 4.320 0.908 0.000 0.257 242 A C 1.600 179.080 177.584 -0.173 0.000 1.785 242 A CA 0.627 52.457 52.037 -0.344 0.000 1.420 242 A CB -1.086 17.540 19.000 -0.623 0.000 1.063 242 A HN 0.879 nan 8.150 nan 0.000 0.630 243 A N 1.184 123.930 122.820 -0.124 0.000 1.927 243 A HA -0.203 4.661 4.320 0.908 0.000 0.220 243 A C 1.680 179.226 177.584 -0.064 0.000 1.185 243 A CA 1.910 53.896 52.037 -0.084 0.000 0.639 243 A CB -0.321 18.637 19.000 -0.069 0.000 0.820 243 A HN 0.604 nan 8.150 nan 0.000 0.451 244 N N -0.710 117.959 118.700 -0.053 0.000 2.322 244 N HA 0.135 5.419 4.740 0.908 0.000 0.194 244 N C -0.164 175.337 175.510 -0.014 0.000 1.126 244 N CA -0.177 52.855 53.050 -0.031 0.000 0.845 244 N CB -0.226 38.248 38.487 -0.023 0.000 0.976 244 N HN 0.368 nan 8.380 nan 0.000 0.475 245 L N 1.529 122.745 121.223 -0.011 0.000 2.559 245 L HA -0.048 4.836 4.340 0.908 0.000 0.274 245 L C 1.149 178.041 176.870 0.037 0.000 1.205 245 L CA 0.935 55.800 54.840 0.041 0.000 0.907 245 L CB 0.448 42.558 42.059 0.085 0.000 1.153 245 L HN 0.155 nan 8.230 nan 0.000 0.490 246 E N 2.378 122.608 120.200 0.049 0.000 2.434 246 E HA 0.122 5.017 4.350 0.908 0.000 0.207 246 E C -0.218 176.412 176.600 0.051 0.000 0.929 246 E CA 0.047 56.466 56.400 0.031 0.000 1.001 246 E CB 0.783 30.492 29.700 0.015 0.000 1.016 246 E HN 0.652 nan 8.360 nan 0.000 0.502 247 E N 0.457 120.708 120.200 0.086 0.000 2.275 247 E HA 0.405 5.299 4.350 0.908 0.000 0.270 247 E C -1.868 174.845 176.600 0.190 0.000 0.882 247 E CA -0.628 55.821 56.400 0.082 0.000 0.758 247 E CB 1.560 31.264 29.700 0.007 0.000 1.195 247 E HN -0.066 nan 8.360 nan 0.000 0.419 248 F N 4.493 124.464 119.950 0.036 0.000 2.573 248 F HA 0.590 5.662 4.527 0.909 0.000 0.316 248 F C -1.692 174.099 175.800 -0.014 0.000 1.148 248 F CA -0.445 57.607 58.000 0.086 0.000 0.940 248 F CB 1.125 40.313 39.000 0.314 0.000 1.214 248 F HN 0.604 nan 8.300 nan 0.000 0.448 249 C N 3.957 122.733 119.300 -0.874 0.000 2.797 249 C HA 1.005 6.009 4.460 0.908 0.000 0.306 249 C C 0.489 174.979 174.990 -0.833 0.000 1.207 249 C CA -0.019 58.575 59.018 -0.706 0.000 1.507 249 C CB 0.792 27.963 27.740 -0.949 0.000 2.028 249 C HN 1.404 nan 8.230 nan 0.000 0.475 250 G N 1.136 109.815 108.800 -0.203 0.000 2.443 250 G HA2 0.498 5.002 3.960 0.908 0.000 0.209 250 G HA3 0.498 5.002 3.960 0.908 0.000 0.209 250 G C 0.169 175.198 174.900 0.216 0.000 1.176 250 G CA 0.278 45.400 45.100 0.037 0.000 1.074 250 G HN 2.752 nan 8.290 nan 0.000 0.577 251 G N -1.492 107.472 108.800 0.274 0.000 2.804 251 G HA2 0.366 4.870 3.960 0.908 0.000 0.230 251 G HA3 0.366 4.870 3.960 0.908 0.000 0.230 251 G C 0.145 175.249 174.900 0.340 0.000 1.386 251 G CA 1.058 46.412 45.100 0.423 0.000 0.875 251 G HN 2.310 nan 8.290 nan 0.000 0.557 252 S N -0.994 114.921 115.700 0.358 0.000 2.614 252 S HA 0.644 5.658 4.470 0.908 0.000 0.288 252 S C -0.257 174.514 174.600 0.285 0.000 1.137 252 S CA -0.670 57.763 58.200 0.389 0.000 0.992 252 S CB 0.859 64.258 63.200 0.332 0.000 1.026 252 S HN 0.829 nan 8.310 nan 0.000 0.486 253 L N 5.459 126.831 121.223 0.247 0.000 2.272 253 L HA 0.480 5.365 4.340 0.908 0.000 0.284 253 L C -0.321 176.677 176.870 0.213 0.000 1.045 253 L CA -0.499 54.394 54.840 0.089 0.000 0.842 253 L CB 0.623 42.636 42.059 -0.077 0.000 1.224 253 L HN 0.582 nan 8.230 nan 0.000 0.430 254 N N 4.204 123.087 118.700 0.304 0.000 2.501 254 N HA 0.152 5.437 4.740 0.908 0.000 0.245 254 N C -0.489 175.171 175.510 0.251 0.000 0.974 254 N CA -0.436 52.742 53.050 0.213 0.000 0.941 254 N CB 1.655 40.225 38.487 0.137 0.000 1.122 254 N HN 0.605 nan 8.380 nan 0.000 0.507 255 E N 1.234 121.557 120.200 0.206 0.000 2.331 255 E HA 0.200 5.094 4.350 0.908 0.000 0.272 255 E C -0.916 175.727 176.600 0.072 0.000 1.036 255 E CA -0.646 55.850 56.400 0.159 0.000 0.864 255 E CB 0.974 30.764 29.700 0.150 0.000 1.035 255 E HN 0.417 nan 8.360 nan 0.000 0.408 256 D N 3.893 124.310 120.400 0.030 0.000 2.619 256 D HA 0.125 5.309 4.640 0.908 0.000 0.241 256 D C 0.996 177.299 176.300 0.005 0.000 1.087 256 D CA -0.755 53.253 54.000 0.012 0.000 0.851 256 D CB 1.252 42.051 40.800 -0.002 0.000 1.474 256 D HN 0.346 nan 8.370 nan 0.000 0.478 257 I N 1.620 122.195 120.570 0.008 0.000 2.423 257 I HA -0.147 4.568 4.170 0.908 0.000 0.254 257 I C 2.517 178.632 176.117 -0.003 0.000 1.151 257 I CA 1.209 62.513 61.300 0.007 0.000 1.421 257 I CB -1.692 36.313 38.000 0.009 0.000 1.079 257 I HN 0.721 nan 8.210 nan 0.000 0.431 258 G N 1.837 110.632 108.800 -0.009 0.000 2.553 258 G HA2 -0.239 4.265 3.960 0.908 0.000 0.218 258 G HA3 -0.239 4.265 3.960 0.908 0.000 0.218 258 G C 0.987 175.872 174.900 -0.025 0.000 1.195 258 G CA 0.435 45.526 45.100 -0.016 0.000 0.779 258 G HN 0.362 nan 8.290 nan 0.000 0.577 259 M N 2.151 121.727 119.600 -0.039 0.000 2.080 259 M HA 0.224 5.248 4.480 0.908 0.000 0.350 259 M C -1.616 174.657 176.300 -0.044 0.000 1.143 259 M CA -1.745 53.522 55.300 -0.055 0.000 1.064 259 M CB 2.265 34.806 32.600 -0.098 0.000 1.429 259 M HN 0.008 nan 8.290 nan 0.000 0.418 260 P HA -0.115 nan 4.420 nan 0.000 0.219 260 P C 0.160 177.459 177.300 -0.003 0.000 1.150 260 P CA 1.315 64.412 63.100 -0.005 0.000 0.814 260 P CB 0.303 32.003 31.700 0.000 0.000 0.787 261 E N -0.301 119.886 120.200 -0.022 0.000 2.723 261 E HA 0.093 4.988 4.350 0.908 0.000 0.219 261 E C 1.399 177.955 176.600 -0.073 0.000 1.060 261 E CA -0.298 56.091 56.400 -0.018 0.000 1.291 261 E CB 0.161 29.856 29.700 -0.009 0.000 1.265 261 E HN 0.127 nan 8.360 nan 0.000 0.438 262 K N 0.088 120.396 120.400 -0.154 0.000 2.077 262 K HA -0.232 4.633 4.320 0.908 0.000 0.213 262 K C 0.579 176.886 176.600 -0.488 0.000 1.051 262 K CA 1.731 57.787 56.287 -0.385 0.000 0.929 262 K CB 0.102 32.236 32.500 -0.610 0.000 0.715 262 K HN 0.206 nan 8.250 nan 0.000 0.451 263 Y N -1.440 118.861 120.300 0.002 0.000 2.926 263 Y HA 0.013 5.108 4.550 0.908 0.000 0.207 263 Y C 1.657 177.544 175.900 -0.023 0.000 0.927 263 Y CA -0.023 58.072 58.100 -0.009 0.000 1.055 263 Y CB -0.014 38.449 38.460 0.006 0.000 1.056 263 Y HN -0.162 nan 8.280 nan 0.000 0.462 264 M N -1.289 118.411 119.600 0.167 0.000 2.816 264 M HA -0.336 4.689 4.480 0.908 0.000 0.152 264 M C -0.377 175.944 176.300 0.035 0.000 0.690 264 M CA 1.290 56.632 55.300 0.071 0.000 0.578 264 M CB -2.005 30.622 32.600 0.046 0.000 2.121 264 M HN 0.479 nan 8.290 nan 0.000 0.269 265 N N 0.159 118.872 118.700 0.022 0.000 2.480 265 N HA 0.356 5.640 4.740 0.908 0.000 0.281 265 N C -0.843 174.630 175.510 -0.061 0.000 1.381 265 N CA -0.136 52.905 53.050 -0.016 0.000 0.903 265 N CB 0.486 38.962 38.487 -0.018 0.000 1.274 265 N HN 0.161 nan 8.380 nan 0.000 0.505 266 L N 1.698 122.853 121.223 -0.113 0.000 2.319 266 L HA 0.295 5.180 4.340 0.908 0.000 0.280 266 L C 0.391 177.039 176.870 -0.369 0.000 1.099 266 L CA -0.618 54.028 54.840 -0.323 0.000 0.828 266 L CB 0.762 42.450 42.059 -0.618 0.000 1.150 266 L HN 0.013 nan 8.230 nan 0.000 0.442 267 V N 1.790 121.502 119.914 -0.336 0.000 2.370 267 V HA 0.314 4.979 4.120 0.908 0.000 0.257 267 V C 0.055 175.875 176.094 -0.458 0.000 1.064 267 V CA -0.504 61.632 62.300 -0.273 0.000 0.975 267 V CB -0.786 30.950 31.823 -0.144 0.000 1.067 267 V HN 0.376 nan 8.190 nan 0.000 0.485 268 F N 5.231 124.970 119.950 -0.350 0.000 2.384 268 F HA 0.546 5.618 4.527 0.908 0.000 0.338 268 F C -1.530 174.015 175.800 -0.425 0.000 1.103 268 F CA -2.324 55.345 58.000 -0.552 0.000 1.157 268 F CB 1.242 39.849 39.000 -0.655 0.000 1.167 268 F HN 0.371 nan 8.300 nan 0.000 0.529 269 P HA -0.024 nan 4.420 nan 0.000 0.264 269 P C -0.907 176.274 177.300 -0.199 0.000 1.183 269 P CA -0.004 63.027 63.100 -0.116 0.000 0.763 269 P CB 0.317 31.989 31.700 -0.047 0.000 0.807 270 R N 3.570 123.973 120.500 -0.161 0.000 3.247 270 R HA 0.193 5.077 4.340 0.908 0.000 0.212 270 R C 0.608 176.835 176.300 -0.122 0.000 1.604 270 R CA 0.092 56.093 56.100 -0.165 0.000 1.279 270 R CB -0.227 30.011 30.300 -0.104 0.000 1.277 270 R HN 0.532 nan 8.270 nan 0.000 0.669 271 K N 0.035 120.352 120.400 -0.138 0.000 1.424 271 K HA 0.047 4.911 4.320 0.908 0.000 0.093 271 K C -0.067 176.496 176.600 -0.061 0.000 2.275 271 K CA -0.201 56.043 56.287 -0.071 0.000 1.003 271 K CB 0.266 32.738 32.500 -0.048 0.000 2.490 271 K HN 0.266 nan 8.250 nan 0.000 0.346 272 L N 2.758 123.912 121.223 -0.116 0.000 2.667 272 L HA -0.096 4.789 4.340 0.908 0.000 0.278 272 L C 0.770 177.641 176.870 0.003 0.000 1.217 272 L CA 1.207 55.996 54.840 -0.083 0.000 0.935 272 L CB 0.300 42.222 42.059 -0.228 0.000 1.193 272 L HN 0.716 nan 8.230 nan 0.000 0.493 273 C N 1.837 121.166 119.300 0.048 0.000 4.150 273 C HA 0.401 5.405 4.460 0.908 0.000 0.330 273 C C 0.394 175.411 174.990 0.044 0.000 1.905 273 C CA -0.831 58.231 59.018 0.073 0.000 1.724 273 C CB -0.197 27.573 27.740 0.049 0.000 3.096 273 C HN 0.839 nan 8.230 nan 0.000 0.601 274 R N 1.741 122.261 120.500 0.033 0.000 2.507 274 R HA 0.793 5.678 4.340 0.908 0.000 0.298 274 R C -0.998 175.309 176.300 0.012 0.000 1.087 274 R CA -0.019 56.086 56.100 0.008 0.000 0.917 274 R CB 1.512 31.809 30.300 -0.005 0.000 1.173 274 R HN 0.707 nan 8.270 nan 0.000 0.472 275 L N -1.067 120.154 121.223 -0.003 0.000 2.720 275 L HA 1.015 5.900 4.340 0.908 0.000 0.261 275 L C -1.267 175.596 176.870 -0.012 0.000 1.046 275 L CA -0.852 53.994 54.840 0.011 0.000 0.886 275 L CB 2.570 44.643 42.059 0.023 0.000 1.493 275 L HN 0.558 nan 8.230 nan 0.000 0.407 276 G N 1.990 110.801 108.800 0.020 0.000 2.413 276 G HA2 0.501 5.006 3.960 0.908 0.000 0.285 276 G HA3 0.501 5.006 3.960 0.908 0.000 0.285 276 G C -1.568 173.399 174.900 0.112 0.000 1.337 276 G CA -0.518 44.603 45.100 0.036 0.000 1.324 276 G HN 0.585 nan 8.290 nan 0.000 0.611 277 L N 1.948 123.238 121.223 0.111 0.000 2.275 277 L HA 0.465 5.349 4.340 0.908 0.000 0.288 277 L C 0.560 177.492 176.870 0.103 0.000 1.046 277 L CA -0.704 54.240 54.840 0.173 0.000 0.805 277 L CB 1.709 43.852 42.059 0.141 0.000 1.193 277 L HN 0.405 nan 8.230 nan 0.000 0.426 278 S N 1.953 117.711 115.700 0.095 0.000 2.565 278 S HA 0.263 5.278 4.470 0.908 0.000 0.274 278 S C -0.078 174.480 174.600 -0.070 0.000 1.309 278 S CA -0.256 57.874 58.200 -0.116 0.000 1.043 278 S CB 0.305 63.314 63.200 -0.318 0.000 0.939 278 S HN 0.633 nan 8.310 nan 0.000 0.504 279 Y N -1.862 118.509 120.300 0.118 0.000 4.881 279 Y HA -0.253 4.841 4.550 0.908 0.000 0.241 279 Y C 0.611 176.542 175.900 0.053 0.000 0.985 279 Y CA 0.395 58.544 58.100 0.083 0.000 1.976 279 Y CB -2.428 36.079 38.460 0.079 0.000 1.528 279 Y HN 0.715 nan 8.280 nan 0.000 0.581 280 M N 1.712 121.380 119.600 0.113 0.000 2.338 280 M HA 0.302 5.327 4.480 0.908 0.000 0.360 280 M C 1.005 177.331 176.300 0.042 0.000 1.547 280 M CA 1.305 56.632 55.300 0.045 0.000 1.001 280 M CB 0.160 32.754 32.600 -0.010 0.000 2.008 280 M HN 0.381 nan 8.290 nan 0.000 0.464 281 G N 5.068 113.896 108.800 0.046 0.000 2.557 281 G HA2 0.526 5.030 3.960 0.908 0.000 0.302 281 G HA3 0.526 5.030 3.960 0.908 0.000 0.302 281 G C -2.492 172.418 174.900 0.016 0.000 1.311 281 G CA -1.134 43.994 45.100 0.045 0.000 1.030 281 G HN 0.570 nan 8.290 nan 0.000 0.509 282 P HA -0.019 nan 4.420 nan 0.000 0.222 282 P C 1.371 178.680 177.300 0.016 0.000 1.153 282 P CA 0.637 63.750 63.100 0.022 0.000 0.798 282 P CB 0.267 31.991 31.700 0.041 0.000 0.796 283 N N 0.136 118.855 118.700 0.031 0.000 2.354 283 N HA -0.088 5.196 4.740 0.908 0.000 0.179 283 N C 1.331 176.859 175.510 0.030 0.000 1.021 283 N CA 0.997 54.070 53.050 0.039 0.000 0.887 283 N CB -0.204 38.319 38.487 0.061 0.000 0.974 283 N HN 0.404 nan 8.380 nan 0.000 0.437 284 E N 0.811 121.021 120.200 0.017 0.000 2.431 284 E HA 0.010 4.904 4.350 0.908 0.000 0.200 284 E C 1.810 178.340 176.600 -0.117 0.000 0.995 284 E CA -0.129 56.267 56.400 -0.008 0.000 0.915 284 E CB -0.334 29.357 29.700 -0.015 0.000 0.930 284 E HN 0.252 nan 8.360 nan 0.000 0.496 285 M N 1.982 121.494 119.600 -0.147 0.000 2.103 285 M HA -0.152 4.873 4.480 0.908 0.000 0.255 285 M C -0.904 175.038 176.300 -0.596 0.000 1.074 285 M CA 2.259 57.398 55.300 -0.269 0.000 1.090 285 M CB -0.984 31.511 32.600 -0.176 0.000 1.325 285 M HN -0.044 nan 8.290 nan 0.000 0.403 286 P HA -0.129 nan 4.420 nan 0.000 0.223 286 P C 1.446 178.304 177.300 -0.738 0.000 1.144 286 P CA 1.151 63.479 63.100 -1.286 0.000 0.783 286 P CB -0.874 30.540 31.700 -0.475 0.000 0.771 287 I N -3.819 116.547 120.570 -0.341 0.000 3.083 287 I HA -0.121 4.594 4.170 0.908 0.000 0.273 287 I C 1.222 177.298 176.117 -0.069 0.000 1.297 287 I CA 1.476 62.729 61.300 -0.078 0.000 1.452 287 I CB -0.929 37.129 38.000 0.096 0.000 1.078 287 I HN -0.015 nan 8.210 nan 0.000 0.484 288 L N -0.403 120.597 121.223 -0.372 0.000 2.307 288 L HA -0.003 4.882 4.340 0.908 0.000 0.211 288 L C 2.430 179.004 176.870 -0.492 0.000 1.099 288 L CA 0.432 54.928 54.840 -0.573 0.000 0.816 288 L CB -0.552 41.205 42.059 -0.504 0.000 0.952 288 L HN 0.071 nan 8.230 nan 0.000 0.455 289 F N 0.832 120.629 119.950 -0.255 0.000 2.120 289 F HA -0.132 4.939 4.527 0.907 0.000 0.300 289 F C 0.025 175.737 175.800 -0.146 0.000 1.095 289 F CA 0.736 58.622 58.000 -0.191 0.000 1.249 289 F CB -2.707 36.234 39.000 -0.098 0.000 0.995 289 F HN 0.123 nan 8.300 nan 0.000 0.480 290 P HA -0.206 nan 4.420 nan 0.000 0.219 290 P C 0.808 178.247 177.300 0.231 0.000 1.144 290 P CA 1.694 64.907 63.100 0.188 0.000 0.806 290 P CB -0.352 31.511 31.700 0.271 0.000 0.771 291 F N -6.081 113.896 119.950 0.045 0.000 2.880 291 F HA 0.685 5.756 4.527 0.907 0.000 0.328 291 F C 1.488 177.291 175.800 0.004 0.000 1.146 291 F CA -0.382 57.626 58.000 0.013 0.000 1.135 291 F CB -0.793 38.202 39.000 -0.008 0.000 1.151 291 F HN -0.262 nan 8.300 nan 0.000 0.523 292 A N 1.321 123.967 122.820 -0.290 0.000 2.032 292 A HA 0.002 4.867 4.320 0.908 0.000 0.221 292 A C 2.320 179.858 177.584 -0.077 0.000 1.165 292 A CA 1.820 53.720 52.037 -0.228 0.000 0.645 292 A CB -1.029 17.893 19.000 -0.129 0.000 0.807 292 A HN 0.657 nan 8.150 nan 0.000 0.453 293 A N -1.473 121.336 122.820 -0.018 0.000 2.172 293 A HA -0.120 4.744 4.320 0.908 0.000 0.216 293 A C 1.987 179.592 177.584 0.035 0.000 1.154 293 A CA 1.522 53.565 52.037 0.010 0.000 0.701 293 A CB -0.317 18.697 19.000 0.023 0.000 0.789 293 A HN 0.668 nan 8.150 nan 0.000 0.465 294 Q N -0.941 118.899 119.800 0.067 0.000 2.378 294 Q HA 0.262 5.146 4.340 0.908 0.000 0.216 294 Q C -0.212 175.836 176.000 0.080 0.000 0.892 294 Q CA -0.215 55.645 55.803 0.095 0.000 0.931 294 Q CB 0.213 29.058 28.738 0.178 0.000 1.086 294 Q HN 0.642 nan 8.270 nan 0.000 0.528 295 I N 1.968 122.571 120.570 0.053 0.000 2.517 295 I HA -0.020 4.695 4.170 0.908 0.000 0.285 295 I C 0.938 177.064 176.117 0.015 0.000 1.106 295 I CA 0.508 61.825 61.300 0.029 0.000 1.402 295 I CB 0.615 38.591 38.000 -0.041 0.000 1.399 295 I HN 0.131 nan 8.210 nan 0.000 0.535 296 R N 4.373 124.884 120.500 0.018 0.000 2.373 296 R HA 0.227 5.111 4.340 0.908 0.000 0.221 296 R C 0.203 176.507 176.300 0.006 0.000 0.893 296 R CA -0.070 56.038 56.100 0.013 0.000 1.049 296 R CB 0.512 30.821 30.300 0.015 0.000 1.119 296 R HN 0.424 nan 8.270 nan 0.000 0.535 297 K N 1.095 121.494 120.400 -0.001 0.000 2.535 297 K HA 0.338 5.203 4.320 0.908 0.000 0.250 297 K C -1.979 174.611 176.600 -0.017 0.000 0.948 297 K CA -0.655 55.626 56.287 -0.010 0.000 0.796 297 K CB 1.581 34.070 32.500 -0.019 0.000 1.216 297 K HN -0.183 nan 8.250 nan 0.000 0.432 298 L N 3.113 124.326 121.223 -0.017 0.000 2.385 298 L HA 0.427 5.311 4.340 0.908 0.000 0.273 298 L C -1.422 175.438 176.870 -0.016 0.000 0.990 298 L CA -0.262 54.563 54.840 -0.025 0.000 0.821 298 L CB 1.876 43.918 42.059 -0.028 0.000 1.279 298 L HN 0.633 nan 8.230 nan 0.000 0.412 299 D N 4.392 124.783 120.400 -0.015 0.000 2.460 299 D HA 0.268 5.453 4.640 0.908 0.000 0.268 299 D C -0.018 176.284 176.300 0.003 0.000 1.153 299 D CA -0.111 53.893 54.000 0.007 0.000 0.929 299 D CB 0.379 41.202 40.800 0.037 0.000 1.015 299 D HN 0.497 nan 8.370 nan 0.000 0.502 300 L N 3.019 124.224 121.223 -0.029 0.000 2.737 300 L HA 0.120 5.004 4.340 0.908 0.000 0.236 300 L C 1.699 178.518 176.870 -0.085 0.000 1.219 300 L CA -0.337 54.471 54.840 -0.053 0.000 1.021 300 L CB 0.173 42.180 42.059 -0.087 0.000 1.291 300 L HN 0.289 nan 8.230 nan 0.000 0.470 301 L N -0.212 120.900 121.223 -0.186 0.000 2.141 301 L HA -0.105 4.780 4.340 0.908 0.000 0.209 301 L C 1.175 177.634 176.870 -0.684 0.000 1.094 301 L CA 1.939 56.496 54.840 -0.472 0.000 0.763 301 L CB -0.492 41.130 42.059 -0.728 0.000 0.908 301 L HN 0.350 nan 8.230 nan 0.000 0.437 302 Y N -1.139 119.115 120.300 -0.076 0.000 2.720 302 Y HA 0.527 5.620 4.550 0.906 0.000 0.268 302 Y C 0.764 176.566 175.900 -0.162 0.000 1.142 302 Y CA -0.431 57.568 58.100 -0.168 0.000 1.193 302 Y CB -0.271 38.001 38.460 -0.314 0.000 1.176 302 Y HN 0.018 nan 8.280 nan 0.000 0.542 303 A N 0.556 123.370 122.820 -0.011 0.000 2.304 303 A HA 0.517 5.382 4.320 0.908 0.000 0.301 303 A C -0.032 177.588 177.584 0.061 0.000 1.132 303 A CA -0.353 51.692 52.037 0.012 0.000 0.819 303 A CB 0.553 19.532 19.000 -0.036 0.000 1.094 303 A HN 0.296 nan 8.150 nan 0.000 0.492 304 L N 3.080 124.357 121.223 0.090 0.000 3.035 304 L HA 0.258 5.142 4.340 0.908 0.000 0.232 304 L C 0.049 176.968 176.870 0.081 0.000 1.341 304 L CA 0.626 55.531 54.840 0.108 0.000 1.177 304 L CB -1.274 40.870 42.059 0.142 0.000 1.555 304 L HN 0.670 nan 8.230 nan 0.000 0.473 305 L N -2.593 118.674 121.223 0.072 0.000 2.333 305 L HA 0.697 5.582 4.340 0.908 0.000 0.269 305 L C -0.171 176.804 176.870 0.175 0.000 1.010 305 L CA -0.711 54.175 54.840 0.075 0.000 0.818 305 L CB 2.185 44.240 42.059 -0.006 0.000 1.306 305 L HN 0.067 nan 8.230 nan 0.000 0.430 306 E N 0.394 120.687 120.200 0.154 0.000 2.292 306 E HA 0.133 5.027 4.350 0.908 0.000 0.258 306 E C 0.425 177.137 176.600 0.186 0.000 1.115 306 E CA -0.307 56.178 56.400 0.141 0.000 0.929 306 E CB 1.566 31.314 29.700 0.080 0.000 1.161 306 E HN 0.775 nan 8.360 nan 0.000 0.453 307 T N -0.255 114.342 114.554 0.071 0.000 2.759 307 T HA -0.237 4.658 4.350 0.908 0.000 0.269 307 T C 1.636 176.382 174.700 0.077 0.000 1.042 307 T CA 2.017 64.125 62.100 0.013 0.000 1.140 307 T CB -0.075 68.772 68.868 -0.036 0.000 0.864 307 T HN 0.523 nan 8.240 nan 0.000 0.455 308 E N -0.008 120.234 120.200 0.071 0.000 2.038 308 E HA -0.178 4.716 4.350 0.908 0.000 0.195 308 E C 1.906 178.557 176.600 0.085 0.000 1.000 308 E CA 1.673 58.111 56.400 0.064 0.000 0.803 308 E CB -0.133 29.596 29.700 0.048 0.000 0.750 308 E HN 0.564 nan 8.360 nan 0.000 0.448 309 D N -0.256 120.206 120.400 0.103 0.000 2.182 309 D HA -0.182 5.002 4.640 0.908 0.000 0.201 309 D C 1.853 178.203 176.300 0.083 0.000 0.986 309 D CA 0.948 55.000 54.000 0.086 0.000 0.847 309 D CB -0.415 40.425 40.800 0.068 0.000 0.942 309 D HN 0.427 nan 8.370 nan 0.000 0.467 310 H N 0.024 119.103 119.070 0.016 0.000 2.352 310 H HA -0.096 5.005 4.556 0.907 0.000 0.299 310 H C 2.394 177.722 175.328 0.000 0.000 1.097 310 H CA 1.194 57.247 56.048 0.009 0.000 1.311 310 H CB -0.042 29.724 29.762 0.007 0.000 1.377 310 H HN 0.241 nan 8.280 nan 0.000 0.504 311 C N -0.061 119.318 119.300 0.133 0.000 2.425 311 C HA -0.130 4.874 4.460 0.908 0.000 0.277 311 C C 3.139 178.118 174.990 -0.019 0.000 1.280 311 C CA 1.528 60.578 59.018 0.053 0.000 1.744 311 C CB -1.024 26.742 27.740 0.042 0.000 1.989 311 C HN 0.697 nan 8.230 nan 0.000 0.491 312 T N -0.452 114.096 114.554 -0.009 0.000 2.857 312 T HA -0.079 4.815 4.350 0.908 0.000 0.266 312 T C 1.745 176.399 174.700 -0.076 0.000 1.048 312 T CA 1.163 63.226 62.100 -0.061 0.000 1.139 312 T CB -0.311 68.544 68.868 -0.021 0.000 0.874 312 T HN 0.539 nan 8.240 nan 0.000 0.455 313 L N 0.188 121.415 121.223 0.006 0.000 2.049 313 L HA 0.061 4.946 4.340 0.908 0.000 0.203 313 L C 2.634 179.476 176.870 -0.047 0.000 1.074 313 L CA 1.180 56.039 54.840 0.032 0.000 0.749 313 L CB -0.373 41.697 42.059 0.019 0.000 0.907 313 L HN 0.255 nan 8.230 nan 0.000 0.439 314 I N -0.033 120.514 120.570 -0.039 0.000 2.185 314 I HA -0.370 4.344 4.170 0.908 0.000 0.246 314 I C 2.531 178.584 176.117 -0.107 0.000 1.088 314 I CA 1.470 62.751 61.300 -0.032 0.000 1.347 314 I CB -1.318 36.697 38.000 0.026 0.000 1.041 314 I HN 0.532 nan 8.210 nan 0.000 0.415 315 Q N 1.552 121.215 119.800 -0.228 0.000 2.248 315 Q HA -0.201 4.684 4.340 0.908 0.000 0.208 315 Q C 1.555 177.292 176.000 -0.439 0.000 0.984 315 Q CA 1.370 56.837 55.803 -0.561 0.000 0.875 315 Q CB 0.065 28.426 28.738 -0.627 0.000 0.910 315 Q HN 0.567 nan 8.270 nan 0.000 0.433 316 K N -1.149 119.095 120.400 -0.260 0.000 2.417 316 K HA 0.127 4.991 4.320 0.908 0.000 0.196 316 K C 0.211 176.745 176.600 -0.110 0.000 1.023 316 K CA -0.129 56.036 56.287 -0.202 0.000 1.122 316 K CB 0.572 32.938 32.500 -0.224 0.000 0.850 316 K HN 0.055 nan 8.250 nan 0.000 0.521 317 C N 2.618 121.872 119.300 -0.077 0.000 3.075 317 C HA 0.216 5.221 4.460 0.908 0.000 0.262 317 C C -1.268 173.727 174.990 0.009 0.000 1.371 317 C CA -1.349 57.648 59.018 -0.034 0.000 1.594 317 C CB 0.209 27.928 27.740 -0.035 0.000 1.849 317 C HN 0.261 nan 8.230 nan 0.000 0.475 318 P HA -0.125 nan 4.420 nan 0.000 0.219 318 P C 0.769 178.096 177.300 0.046 0.000 1.146 318 P CA 1.538 64.675 63.100 0.062 0.000 0.808 318 P CB 0.226 31.962 31.700 0.059 0.000 0.779 319 N N -0.599 118.120 118.700 0.031 0.000 2.230 319 N HA 0.058 5.342 4.740 0.908 0.000 0.202 319 N C 0.455 175.980 175.510 0.026 0.000 1.119 319 N CA -0.324 52.743 53.050 0.028 0.000 0.851 319 N CB -0.038 38.464 38.487 0.025 0.000 0.990 319 N HN 0.128 nan 8.380 nan 0.000 0.497 320 L N 2.761 123.999 121.223 0.025 0.000 2.660 320 L HA -0.071 4.814 4.340 0.908 0.000 0.272 320 L C 1.399 178.287 176.870 0.030 0.000 1.194 320 L CA 0.696 55.550 54.840 0.023 0.000 0.945 320 L CB 0.339 42.413 42.059 0.025 0.000 1.212 320 L HN 0.231 nan 8.230 nan 0.000 0.490 321 E N 3.360 123.575 120.200 0.025 0.000 2.447 321 E HA 0.163 5.058 4.350 0.908 0.000 0.204 321 E C -0.329 176.290 176.600 0.031 0.000 0.977 321 E CA -0.087 56.331 56.400 0.030 0.000 0.950 321 E CB 0.375 30.090 29.700 0.026 0.000 0.975 321 E HN 0.362 nan 8.360 nan 0.000 0.496 322 V N 2.170 122.096 119.914 0.020 0.000 2.577 322 V HA 0.402 5.066 4.120 0.908 0.000 0.303 322 V C -1.226 174.880 176.094 0.020 0.000 1.042 322 V CA -0.992 61.319 62.300 0.017 0.000 0.872 322 V CB 1.928 33.745 31.823 -0.010 0.000 0.998 322 V HN 0.208 nan 8.190 nan 0.000 0.423 323 L N 4.167 125.412 121.223 0.038 0.000 2.409 323 L HA 0.717 5.601 4.340 0.908 0.000 0.272 323 L C -0.612 176.286 176.870 0.047 0.000 0.980 323 L CA 0.119 54.982 54.840 0.038 0.000 0.826 323 L CB 2.094 44.184 42.059 0.052 0.000 1.268 323 L HN 0.712 nan 8.230 nan 0.000 0.407 324 E N 2.847 123.065 120.200 0.029 0.000 2.187 324 E HA 0.694 5.588 4.350 0.908 0.000 0.268 324 E C -1.146 175.463 176.600 0.015 0.000 0.896 324 E CA -0.612 55.803 56.400 0.026 0.000 0.766 324 E CB 2.194 31.898 29.700 0.006 0.000 1.142 324 E HN 0.683 nan 8.360 nan 0.000 0.408 325 T N 1.150 115.714 114.554 0.018 0.000 2.749 325 T HA 0.320 5.214 4.350 0.908 0.000 0.310 325 T C -1.162 173.532 174.700 -0.010 0.000 1.496 325 T CA -0.717 61.400 62.100 0.029 0.000 1.006 325 T CB 1.055 70.007 68.868 0.140 0.000 1.457 325 T HN 0.367 nan 8.240 nan 0.000 0.497 326 R N 1.115 121.603 120.500 -0.021 0.000 2.580 326 R HA 0.347 5.231 4.340 0.908 0.000 0.267 326 R C 1.646 177.904 176.300 -0.071 0.000 1.125 326 R CA -0.089 55.973 56.100 -0.064 0.000 1.188 326 R CB 0.230 30.486 30.300 -0.074 0.000 1.155 326 R HN 0.831 nan 8.270 nan 0.000 0.586 327 N N -0.438 118.217 118.700 -0.075 0.000 2.550 327 N HA -0.087 5.197 4.740 0.908 0.000 0.186 327 N C 0.991 176.432 175.510 -0.115 0.000 1.110 327 N CA 0.143 53.150 53.050 -0.071 0.000 0.912 327 N CB 0.006 38.472 38.487 -0.036 0.000 0.968 327 N HN 0.140 nan 8.380 nan 0.000 0.448 328 V N 1.401 121.229 119.914 -0.145 0.000 2.546 328 V HA -0.248 4.417 4.120 0.908 0.000 0.254 328 V C 2.340 178.211 176.094 -0.372 0.000 1.076 328 V CA 1.215 63.399 62.300 -0.193 0.000 1.087 328 V CB -0.722 31.016 31.823 -0.140 0.000 0.674 328 V HN 0.386 nan 8.190 nan 0.000 0.470 329 I N 0.759 121.021 120.570 -0.514 0.000 2.290 329 I HA -0.080 4.634 4.170 0.908 0.000 0.253 329 I C 1.339 177.320 176.117 -0.225 0.000 1.112 329 I CA 1.423 62.414 61.300 -0.515 0.000 1.377 329 I CB -0.748 37.112 38.000 -0.234 0.000 1.060 329 I HN 0.486 nan 8.210 nan 0.000 0.428 330 G N -0.089 108.624 108.800 -0.146 0.000 2.916 330 G HA2 -0.304 4.201 3.960 0.908 0.000 0.533 330 G HA3 -0.304 4.201 3.960 0.908 0.000 0.533 330 G C 0.408 175.286 174.900 -0.036 0.000 1.516 330 G CA 0.036 45.093 45.100 -0.073 0.000 0.944 330 G HN 0.343 nan 8.290 nan 0.000 0.555 331 D N -0.023 120.368 120.400 -0.016 0.000 2.144 331 D HA -0.103 5.081 4.640 0.908 0.000 0.199 331 D C 2.403 178.706 176.300 0.005 0.000 0.984 331 D CA 1.373 55.373 54.000 -0.001 0.000 0.834 331 D CB -0.007 40.795 40.800 0.004 0.000 0.955 331 D HN 0.517 nan 8.370 nan 0.000 0.465 332 R N 0.461 120.962 120.500 0.002 0.000 2.091 332 R HA -0.112 4.772 4.340 0.908 0.000 0.238 332 R C 2.332 178.647 176.300 0.025 0.000 1.136 332 R CA 1.702 57.810 56.100 0.014 0.000 0.959 332 R CB -0.435 29.873 30.300 0.013 0.000 0.856 332 R HN 0.151 nan 8.270 nan 0.000 0.437 333 G N 0.569 109.376 108.800 0.012 0.000 2.418 333 G HA2 -0.215 4.289 3.960 0.908 0.000 0.217 333 G HA3 -0.215 4.289 3.960 0.908 0.000 0.217 333 G C 1.415 176.342 174.900 0.045 0.000 1.158 333 G CA 0.617 45.736 45.100 0.031 0.000 0.771 333 G HN 0.235 nan 8.290 nan 0.000 0.545 334 L N -0.002 121.238 121.223 0.028 0.000 2.083 334 L HA -0.065 4.820 4.340 0.908 0.000 0.209 334 L C 2.826 179.721 176.870 0.042 0.000 1.083 334 L CA 1.205 56.067 54.840 0.037 0.000 0.752 334 L CB -0.424 41.652 42.059 0.028 0.000 0.899 334 L HN 0.288 nan 8.230 nan 0.000 0.433 335 E N -0.304 119.918 120.200 0.037 0.000 2.077 335 E HA -0.186 4.708 4.350 0.908 0.000 0.193 335 E C 2.252 178.891 176.600 0.065 0.000 0.989 335 E CA 1.321 57.742 56.400 0.035 0.000 0.800 335 E CB 0.007 29.724 29.700 0.028 0.000 0.746 335 E HN 0.267 nan 8.360 nan 0.000 0.452 336 V N 1.123 121.099 119.914 0.104 0.000 2.261 336 V HA -0.251 4.413 4.120 0.908 0.000 0.246 336 V C 2.300 178.533 176.094 0.231 0.000 1.047 336 V CA 1.421 63.842 62.300 0.202 0.000 1.015 336 V CB -0.438 31.473 31.823 0.147 0.000 0.642 336 V HN 0.250 nan 8.190 nan 0.000 0.446 337 L N 0.805 122.111 121.223 0.138 0.000 2.127 337 L HA -0.133 4.752 4.340 0.908 0.000 0.211 337 L C 2.435 179.358 176.870 0.087 0.000 1.089 337 L CA 2.133 57.043 54.840 0.117 0.000 0.757 337 L CB -0.831 41.279 42.059 0.084 0.000 0.899 337 L HN 0.259 nan 8.230 nan 0.000 0.434 338 A N -0.906 121.946 122.820 0.054 0.000 1.972 338 A HA -0.233 4.632 4.320 0.908 0.000 0.219 338 A C 2.140 179.700 177.584 -0.039 0.000 1.169 338 A CA 1.863 53.902 52.037 0.003 0.000 0.635 338 A CB -0.412 18.579 19.000 -0.015 0.000 0.810 338 A HN 0.742 nan 8.150 nan 0.000 0.446 339 Q N -3.445 116.308 119.800 -0.078 0.000 2.211 339 Q HA 0.140 5.025 4.340 0.908 0.000 0.242 339 Q C 1.187 177.019 176.000 -0.279 0.000 0.825 339 Q CA 0.069 55.749 55.803 -0.204 0.000 0.951 339 Q CB -0.132 28.414 28.738 -0.320 0.000 1.130 339 Q HN 0.618 nan 8.270 nan 0.000 0.496 340 Y N 0.623 120.917 120.300 -0.009 0.000 2.397 340 Y HA 0.152 5.246 4.550 0.907 0.000 0.292 340 Y C 0.946 176.843 175.900 -0.005 0.000 1.115 340 Y CA 0.168 58.262 58.100 -0.010 0.000 1.208 340 Y CB 0.859 39.311 38.460 -0.012 0.000 1.046 340 Y HN 0.162 nan 8.280 nan 0.000 0.552 341 C N 2.038 121.420 119.300 0.136 0.000 2.376 341 C HA 0.284 5.288 4.460 0.908 0.000 0.341 341 C C 1.224 176.245 174.990 0.051 0.000 1.106 341 C CA -1.296 57.774 59.018 0.086 0.000 1.631 341 C CB -0.346 27.445 27.740 0.084 0.000 1.649 341 C HN 0.295 nan 8.230 nan 0.000 0.456 342 K N 0.857 121.277 120.400 0.034 0.000 2.366 342 K HA -0.030 4.835 4.320 0.908 0.000 0.198 342 K C 1.550 178.167 176.600 0.028 0.000 1.044 342 K CA 0.936 57.234 56.287 0.019 0.000 0.973 342 K CB 0.206 32.708 32.500 0.004 0.000 0.767 342 K HN 0.656 nan 8.250 nan 0.000 0.475 343 Q N 0.480 120.300 119.800 0.034 0.000 2.403 343 Q HA 0.049 4.934 4.340 0.908 0.000 0.203 343 Q C 0.535 176.560 176.000 0.043 0.000 0.932 343 Q CA -0.200 55.624 55.803 0.035 0.000 0.945 343 Q CB -0.485 28.272 28.738 0.032 0.000 1.045 343 Q HN 0.093 nan 8.270 nan 0.000 0.511 344 L N 2.413 123.665 121.223 0.048 0.000 2.601 344 L HA -0.113 4.771 4.340 0.908 0.000 0.277 344 L C 1.005 177.916 176.870 0.067 0.000 1.219 344 L CA 0.870 55.745 54.840 0.057 0.000 0.915 344 L CB 0.497 42.594 42.059 0.064 0.000 1.160 344 L HN -0.078 nan 8.230 nan 0.000 0.494 345 K N 4.710 125.152 120.400 0.070 0.000 2.350 345 K HA 0.242 5.106 4.320 0.908 0.000 0.196 345 K C -0.065 176.609 176.600 0.124 0.000 1.084 345 K CA 0.449 56.787 56.287 0.085 0.000 0.967 345 K CB 0.553 33.090 32.500 0.063 0.000 0.950 345 K HN 0.571 nan 8.250 nan 0.000 0.512 346 R N 0.803 121.374 120.500 0.118 0.000 2.574 346 R HA 0.472 5.356 4.340 0.908 0.000 0.288 346 R C -1.355 175.055 176.300 0.182 0.000 1.004 346 R CA -0.779 55.432 56.100 0.186 0.000 0.895 346 R CB 1.867 32.200 30.300 0.055 0.000 1.191 346 R HN -0.114 nan 8.270 nan 0.000 0.444 347 L N 1.772 123.158 121.223 0.272 0.000 2.438 347 L HA 0.540 5.425 4.340 0.908 0.000 0.270 347 L C -1.281 175.726 176.870 0.228 0.000 0.972 347 L CA -0.443 54.509 54.840 0.186 0.000 0.831 347 L CB 1.916 44.051 42.059 0.126 0.000 1.273 347 L HN 0.685 nan 8.230 nan 0.000 0.405 348 R N 6.026 126.637 120.500 0.186 0.000 2.476 348 R HA 0.641 5.525 4.340 0.908 0.000 0.305 348 R C -1.538 174.823 176.300 0.102 0.000 0.965 348 R CA -0.648 55.561 56.100 0.182 0.000 0.867 348 R CB 1.180 31.618 30.300 0.231 0.000 1.176 348 R HN 0.699 nan 8.270 nan 0.000 0.447 349 I N 4.457 125.079 120.570 0.087 0.000 2.347 349 I HA 0.252 4.966 4.170 0.908 0.000 0.283 349 I C 0.410 176.598 176.117 0.119 0.000 1.058 349 I CA -0.507 60.834 61.300 0.070 0.000 1.202 349 I CB 0.879 38.910 38.000 0.052 0.000 1.386 349 I HN 0.593 nan 8.210 nan 0.000 0.475 350 E N 4.884 125.113 120.200 0.049 0.000 2.397 350 E HA 0.162 5.057 4.350 0.908 0.000 0.254 350 E C 0.320 176.809 176.600 -0.185 0.000 1.231 350 E CA -0.398 55.981 56.400 -0.034 0.000 0.954 350 E CB 1.242 30.873 29.700 -0.115 0.000 1.024 350 E HN 0.521 nan 8.360 nan 0.000 0.481 351 R N -0.651 119.533 120.500 -0.528 0.000 2.404 351 R HA 0.529 5.413 4.340 0.908 0.000 0.291 351 R C 0.390 176.538 176.300 -0.254 0.000 1.025 351 R CA -0.380 55.462 56.100 -0.430 0.000 0.991 351 R CB 0.934 30.820 30.300 -0.689 0.000 1.053 351 R HN 0.423 nan 8.270 nan 0.000 0.479 352 G N 1.179 109.887 108.800 -0.153 0.000 2.574 352 G HA2 0.449 4.953 3.960 0.908 0.000 0.248 352 G HA3 0.449 4.953 3.960 0.908 0.000 0.248 352 G C -0.720 174.134 174.900 -0.076 0.000 1.422 352 G CA -0.725 44.315 45.100 -0.100 0.000 1.051 352 G HN 0.848 nan 8.290 nan 0.000 0.560 353 A N -0.118 122.676 122.820 -0.042 0.000 2.473 353 A HA 0.326 5.191 4.320 0.908 0.000 0.282 353 A C 0.419 177.987 177.584 -0.026 0.000 1.163 353 A CA 0.011 52.033 52.037 -0.026 0.000 0.827 353 A CB -0.119 18.877 19.000 -0.006 0.000 1.098 353 A HN 0.527 nan 8.150 nan 0.000 0.515 354 D N 2.062 122.445 120.400 -0.029 0.000 2.463 354 D HA 0.088 5.272 4.640 0.908 0.000 0.224 354 D C 0.846 177.138 176.300 -0.013 0.000 1.174 354 D CA 0.240 54.225 54.000 -0.025 0.000 0.829 354 D CB 0.549 41.328 40.800 -0.034 0.000 0.993 354 D HN 0.802 nan 8.370 nan 0.000 0.497 355 E N -0.219 119.976 120.200 -0.008 0.000 2.075 355 E HA 0.052 4.947 4.350 0.908 0.000 0.193 355 E C 0.224 176.823 176.600 -0.002 0.000 0.950 355 E CA 0.140 56.539 56.400 -0.003 0.000 0.859 355 E CB 0.320 30.020 29.700 -0.000 0.000 0.846 355 E HN 0.006 nan 8.360 nan 0.000 0.467 356 Q N 1.227 121.027 119.800 -0.000 0.000 2.655 356 Q HA 0.338 5.222 4.340 0.908 0.000 0.228 356 Q C -0.054 175.946 176.000 0.001 0.000 1.186 356 Q CA -0.035 55.769 55.803 0.001 0.000 1.004 356 Q CB 0.645 29.385 28.738 0.004 0.000 1.242 356 Q HN 0.418 nan 8.270 nan 0.000 0.558 357 G N 2.660 111.459 108.800 -0.001 0.000 2.915 357 G HA2 -0.234 4.271 3.960 0.908 0.000 0.686 357 G HA3 -0.234 4.271 3.960 0.908 0.000 0.686 357 G C 0.353 175.251 174.900 -0.005 0.000 1.414 357 G CA -0.788 44.311 45.100 -0.002 0.000 1.053 357 G HN 0.510 nan 8.290 nan 0.000 0.598 358 M N 1.577 121.172 119.600 -0.008 0.000 3.235 358 M HA 0.058 5.082 4.480 0.908 0.000 0.184 358 M C 1.478 177.770 176.300 -0.014 0.000 1.325 358 M CA 1.589 56.880 55.300 -0.014 0.000 1.374 358 M CB -1.871 30.720 32.600 -0.015 0.000 1.620 358 M HN 0.956 nan 8.290 nan 0.000 0.429 359 E N -0.065 120.131 120.200 -0.007 0.000 4.924 359 E HA -0.252 4.643 4.350 0.908 0.000 0.229 359 E C -0.292 176.310 176.600 0.005 0.000 0.912 359 E CA 2.061 58.461 56.400 0.000 0.000 1.857 359 E CB -0.582 29.117 29.700 -0.002 0.000 1.787 359 E HN 0.775 nan 8.360 nan 0.000 0.427 360 D N -1.307 119.092 120.400 -0.001 0.000 2.738 360 D HA 0.215 5.400 4.640 0.908 0.000 0.308 360 D C -0.358 175.940 176.300 -0.003 0.000 1.311 360 D CA -0.577 53.424 54.000 0.002 0.000 0.799 360 D CB 0.215 41.019 40.800 0.008 0.000 1.332 360 D HN -0.049 nan 8.370 nan 0.000 0.441 361 E N -0.657 119.543 120.200 0.001 0.000 2.296 361 E HA 0.143 5.037 4.350 0.908 0.000 0.196 361 E C -0.115 176.483 176.600 -0.003 0.000 1.143 361 E CA 0.434 56.834 56.400 -0.001 0.000 1.145 361 E CB -0.154 29.547 29.700 0.002 0.000 1.215 361 E HN 0.448 nan 8.360 nan 0.000 0.447 362 E N -1.925 118.270 120.200 -0.008 0.000 2.633 362 E HA 0.132 5.026 4.350 0.908 0.000 0.222 362 E C 0.871 177.455 176.600 -0.027 0.000 0.899 362 E CA 0.206 56.598 56.400 -0.013 0.000 1.292 362 E CB 0.835 30.529 29.700 -0.010 0.000 1.257 362 E HN 0.179 nan 8.360 nan 0.000 0.626 363 G N 1.959 110.740 108.800 -0.032 0.000 3.325 363 G HA2 0.275 4.780 3.960 0.908 0.000 0.242 363 G HA3 0.275 4.780 3.960 0.908 0.000 0.242 363 G C -0.281 174.598 174.900 -0.036 0.000 1.120 363 G CA 0.255 45.327 45.100 -0.047 0.000 1.778 363 G HN -0.121 nan 8.290 nan 0.000 0.610 364 L N 0.204 121.411 121.223 -0.027 0.000 2.410 364 L HA 0.502 5.386 4.340 0.908 0.000 0.270 364 L C 0.010 176.872 176.870 -0.013 0.000 0.983 364 L CA -1.073 53.757 54.840 -0.016 0.000 0.822 364 L CB 2.279 44.334 42.059 -0.008 0.000 1.285 364 L HN 0.018 nan 8.230 nan 0.000 0.409 365 V N 0.925 120.835 119.914 -0.006 0.000 2.612 365 V HA 1.023 5.687 4.120 0.908 0.000 0.301 365 V C -0.103 175.997 176.094 0.010 0.000 1.046 365 V CA 0.198 62.498 62.300 0.001 0.000 0.946 365 V CB 1.765 33.590 31.823 0.003 0.000 1.003 365 V HN 0.976 nan 8.190 nan 0.000 0.459 366 S N 2.667 118.376 115.700 0.016 0.000 2.790 366 S HA 0.431 5.446 4.470 0.908 0.000 0.292 366 S C 0.494 175.112 174.600 0.031 0.000 1.197 366 S CA -0.176 58.036 58.200 0.020 0.000 0.851 366 S CB 1.429 64.638 63.200 0.016 0.000 1.217 366 S HN 0.743 nan 8.310 nan 0.000 0.526 367 Q N 0.735 120.555 119.800 0.034 0.000 2.133 367 Q HA -0.127 4.758 4.340 0.908 0.000 0.208 367 Q C 2.116 178.138 176.000 0.037 0.000 0.991 367 Q CA 2.318 58.146 55.803 0.042 0.000 0.867 367 Q CB -0.480 28.282 28.738 0.039 0.000 0.911 367 Q HN 0.695 nan 8.270 nan 0.000 0.417 368 R N 0.119 120.635 120.500 0.027 0.000 2.080 368 R HA -0.147 4.738 4.340 0.908 0.000 0.236 368 R C 2.291 178.604 176.300 0.022 0.000 1.137 368 R CA 1.777 57.890 56.100 0.022 0.000 0.943 368 R CB -0.773 29.536 30.300 0.016 0.000 0.846 368 R HN 0.401 nan 8.270 nan 0.000 0.431 369 G N 0.781 109.596 108.800 0.024 0.000 2.404 369 G HA2 -0.218 4.287 3.960 0.908 0.000 0.215 369 G HA3 -0.218 4.287 3.960 0.908 0.000 0.215 369 G C 1.492 176.413 174.900 0.036 0.000 1.174 369 G CA 0.796 45.911 45.100 0.025 0.000 0.780 369 G HN 0.241 nan 8.290 nan 0.000 0.537 370 L N 0.024 121.278 121.223 0.050 0.000 1.989 370 L HA -0.072 4.813 4.340 0.908 0.000 0.211 370 L C 2.749 179.659 176.870 0.067 0.000 1.071 370 L CA 1.182 56.067 54.840 0.075 0.000 0.749 370 L CB -0.399 41.719 42.059 0.098 0.000 0.890 370 L HN 0.254 nan 8.230 nan 0.000 0.431 371 I N -0.375 120.228 120.570 0.054 0.000 2.315 371 I HA -0.252 4.462 4.170 0.908 0.000 0.248 371 I C 2.625 178.745 176.117 0.005 0.000 1.117 371 I CA 1.227 62.554 61.300 0.045 0.000 1.404 371 I CB -0.031 37.997 38.000 0.047 0.000 1.071 371 I HN 0.187 nan 8.210 nan 0.000 0.419 372 A N 0.631 123.451 122.820 0.000 0.000 1.883 372 A HA -0.242 4.622 4.320 0.908 0.000 0.217 372 A C 2.205 179.770 177.584 -0.031 0.000 1.186 372 A CA 1.957 53.979 52.037 -0.024 0.000 0.624 372 A CB -1.043 17.952 19.000 -0.007 0.000 0.822 372 A HN 0.506 nan 8.150 nan 0.000 0.444 373 L N -0.163 121.062 121.223 0.004 0.000 1.994 373 L HA -0.099 4.785 4.340 0.908 0.000 0.208 373 L C 2.754 179.630 176.870 0.009 0.000 1.071 373 L CA 2.320 57.172 54.840 0.019 0.000 0.745 373 L CB -0.900 41.190 42.059 0.052 0.000 0.892 373 L HN 0.368 nan 8.230 nan 0.000 0.431 374 A N -1.241 121.594 122.820 0.025 0.000 1.948 374 A HA -0.307 4.557 4.320 0.908 0.000 0.220 374 A C 2.191 179.721 177.584 -0.091 0.000 1.177 374 A CA 2.218 54.280 52.037 0.042 0.000 0.636 374 A CB -0.599 18.467 19.000 0.110 0.000 0.815 374 A HN 0.715 nan 8.150 nan 0.000 0.449 375 Q N -1.437 118.213 119.800 -0.250 0.000 2.212 375 Q HA 0.026 4.911 4.340 0.908 0.000 0.199 375 Q C 2.196 178.028 176.000 -0.280 0.000 0.950 375 Q CA 0.839 56.326 55.803 -0.528 0.000 0.863 375 Q CB -0.177 28.252 28.738 -0.515 0.000 0.944 375 Q HN 0.670 nan 8.270 nan 0.000 0.465 376 G N 0.009 108.721 108.800 -0.146 0.000 2.437 376 G HA2 -0.114 4.391 3.960 0.908 0.000 0.212 376 G HA3 -0.114 4.391 3.960 0.908 0.000 0.212 376 G C 0.549 175.425 174.900 -0.041 0.000 1.174 376 G CA 0.191 45.237 45.100 -0.089 0.000 0.811 376 G HN 0.311 nan 8.290 nan 0.000 0.537 377 C N 1.915 121.210 119.300 -0.010 0.000 2.328 377 C HA 0.395 5.400 4.460 0.908 0.000 0.446 377 C C 1.412 176.428 174.990 0.043 0.000 1.090 377 C CA -0.676 58.356 59.018 0.025 0.000 1.510 377 C CB -0.841 26.926 27.740 0.045 0.000 1.543 377 C HN 0.498 nan 8.230 nan 0.000 0.533 378 Q N 0.054 119.877 119.800 0.038 0.000 2.482 378 Q HA -0.038 4.847 4.340 0.908 0.000 0.209 378 Q C 1.397 177.439 176.000 0.071 0.000 0.961 378 Q CA 0.746 56.589 55.803 0.067 0.000 0.945 378 Q CB 0.337 29.120 28.738 0.076 0.000 1.012 378 Q HN 0.757 nan 8.270 nan 0.000 0.515 379 E N 0.181 120.419 120.200 0.063 0.000 2.472 379 E HA 0.092 4.987 4.350 0.908 0.000 0.196 379 E C -0.162 176.485 176.600 0.079 0.000 1.033 379 E CA -0.261 56.177 56.400 0.064 0.000 0.886 379 E CB 0.436 30.167 29.700 0.052 0.000 0.944 379 E HN 0.284 nan 8.360 nan 0.000 0.492 380 L N 1.977 123.255 121.223 0.091 0.000 2.678 380 L HA -0.152 4.732 4.340 0.908 0.000 0.285 380 L C 1.048 177.998 176.870 0.132 0.000 1.233 380 L CA 0.833 55.743 54.840 0.117 0.000 0.920 380 L CB 0.252 42.387 42.059 0.128 0.000 1.176 380 L HN 0.195 nan 8.230 nan 0.000 0.495 381 E N 2.568 122.860 120.200 0.153 0.000 2.413 381 E HA 0.022 4.917 4.350 0.908 0.000 0.203 381 E C -0.800 175.947 176.600 0.245 0.000 0.957 381 E CA 0.083 56.585 56.400 0.170 0.000 0.950 381 E CB 0.712 30.496 29.700 0.141 0.000 0.957 381 E HN 0.493 nan 8.360 nan 0.000 0.497 382 Y N 1.214 121.576 120.300 0.103 0.000 2.354 382 Y HA 0.480 5.573 4.550 0.905 0.000 0.330 382 Y C -1.427 174.532 175.900 0.098 0.000 1.011 382 Y CA -0.965 57.199 58.100 0.106 0.000 1.099 382 Y CB 1.287 39.790 38.460 0.072 0.000 1.179 382 Y HN -0.201 nan 8.280 nan 0.000 0.442 383 M N 6.343 125.800 119.600 -0.237 0.000 2.165 383 M HA 0.814 5.838 4.480 0.908 0.000 0.283 383 M C -2.000 174.011 176.300 -0.480 0.000 0.978 383 M CA -0.496 54.700 55.300 -0.172 0.000 0.948 383 M CB 1.221 33.862 32.600 0.069 0.000 1.599 383 M HN 0.853 nan 8.290 nan 0.000 0.450 384 A N 4.595 127.184 122.820 -0.385 0.000 2.359 384 A HA 0.846 5.711 4.320 0.908 0.000 0.303 384 A C -1.683 175.788 177.584 -0.189 0.000 1.066 384 A CA -0.568 51.243 52.037 -0.377 0.000 0.730 384 A CB 1.792 20.622 19.000 -0.283 0.000 1.211 384 A HN 0.607 nan 8.150 nan 0.000 0.439 385 V N 2.862 122.617 119.914 -0.265 0.000 2.711 385 V HA 0.303 4.967 4.120 0.908 0.000 0.304 385 V C -1.692 174.289 176.094 -0.188 0.000 1.097 385 V CA -0.412 61.804 62.300 -0.141 0.000 0.906 385 V CB 1.817 33.556 31.823 -0.141 0.000 1.015 385 V HN 0.813 nan 8.190 nan 0.000 0.427 386 Y N 3.664 123.905 120.300 -0.099 0.000 2.383 386 Y HA 0.580 5.674 4.550 0.907 0.000 0.344 386 Y C 0.225 176.083 175.900 -0.069 0.000 0.986 386 Y CA -0.152 57.894 58.100 -0.090 0.000 1.175 386 Y CB 1.759 40.174 38.460 -0.075 0.000 1.152 386 Y HN 0.416 nan 8.280 nan 0.000 0.511 387 V N 2.749 122.679 119.914 0.026 0.000 2.667 387 V HA 0.303 4.968 4.120 0.908 0.000 0.308 387 V C 0.366 176.470 176.094 0.016 0.000 1.048 387 V CA -0.143 62.164 62.300 0.012 0.000 0.928 387 V CB 2.224 34.038 31.823 -0.016 0.000 1.004 387 V HN 0.873 nan 8.190 nan 0.000 0.444 388 S N 3.279 118.988 115.700 0.014 0.000 2.524 388 S HA 0.182 5.197 4.470 0.908 0.000 0.216 388 S C -0.105 174.496 174.600 0.003 0.000 0.987 388 S CA 0.366 58.572 58.200 0.010 0.000 0.909 388 S CB -0.108 63.096 63.200 0.006 0.000 0.781 388 S HN 0.888 nan 8.310 nan 0.000 0.521 389 D N -0.058 120.344 120.400 0.004 0.000 2.747 389 D HA 0.389 5.574 4.640 0.908 0.000 0.218 389 D C -1.614 174.694 176.300 0.013 0.000 1.230 389 D CA -0.599 53.404 54.000 0.005 0.000 0.774 389 D CB 0.758 41.562 40.800 0.008 0.000 1.667 389 D HN -0.014 nan 8.370 nan 0.000 0.499 390 I N 0.044 120.624 120.570 0.016 0.000 3.108 390 I HA 0.839 5.554 4.170 0.908 0.000 0.312 390 I C -0.182 175.961 176.117 0.044 0.000 1.095 390 I CA -0.807 60.515 61.300 0.035 0.000 1.000 390 I CB 1.903 39.928 38.000 0.043 0.000 1.229 390 I HN 0.253 nan 8.210 nan 0.000 0.454 391 T N 0.363 114.953 114.554 0.059 0.000 2.912 391 T HA 0.352 5.246 4.350 0.908 0.000 0.299 391 T C 0.577 175.322 174.700 0.074 0.000 1.052 391 T CA -0.539 61.596 62.100 0.058 0.000 0.996 391 T CB 1.074 69.970 68.868 0.046 0.000 1.070 391 T HN 0.647 nan 8.240 nan 0.000 0.465 392 N N 1.854 120.598 118.700 0.074 0.000 2.184 392 N HA -0.150 5.135 4.740 0.908 0.000 0.190 392 N C 1.521 177.065 175.510 0.057 0.000 1.011 392 N CA 1.309 54.404 53.050 0.075 0.000 0.867 392 N CB 0.094 38.619 38.487 0.063 0.000 0.993 392 N HN 0.749 nan 8.380 nan 0.000 0.433 393 E N 0.717 120.946 120.200 0.049 0.000 2.106 393 E HA -0.124 4.771 4.350 0.908 0.000 0.192 393 E C 1.835 178.466 176.600 0.052 0.000 0.984 393 E CA 1.243 57.668 56.400 0.041 0.000 0.806 393 E CB 0.181 29.904 29.700 0.038 0.000 0.750 393 E HN 0.403 nan 8.360 nan 0.000 0.458 394 S N 0.974 116.713 115.700 0.065 0.000 2.368 394 S HA -0.120 4.894 4.470 0.908 0.000 0.224 394 S C 2.188 176.835 174.600 0.080 0.000 1.029 394 S CA 0.760 59.006 58.200 0.078 0.000 0.988 394 S CB -0.656 62.595 63.200 0.085 0.000 0.838 394 S HN 0.251 nan 8.310 nan 0.000 0.462 395 L N 1.398 122.671 121.223 0.084 0.000 2.042 395 L HA -0.150 4.734 4.340 0.908 0.000 0.210 395 L C 2.880 179.748 176.870 -0.003 0.000 1.076 395 L CA 1.744 56.616 54.840 0.054 0.000 0.749 395 L CB -0.810 41.308 42.059 0.098 0.000 0.893 395 L HN 0.380 nan 8.230 nan 0.000 0.432 396 E N 0.141 120.344 120.200 0.005 0.000 2.085 396 E HA -0.198 4.696 4.350 0.908 0.000 0.194 396 E C 2.298 178.887 176.600 -0.018 0.000 0.994 396 E CA 1.765 58.148 56.400 -0.028 0.000 0.801 396 E CB -0.021 29.666 29.700 -0.022 0.000 0.743 396 E HN 0.564 nan 8.360 nan 0.000 0.453 397 S N 0.682 116.408 115.700 0.043 0.000 2.414 397 S HA -0.058 4.956 4.470 0.908 0.000 0.227 397 S C 2.044 176.730 174.600 0.144 0.000 1.022 397 S CA 0.371 58.648 58.200 0.129 0.000 0.958 397 S CB -0.212 63.114 63.200 0.210 0.000 0.797 397 S HN 0.128 nan 8.310 nan 0.000 0.493 398 I N 2.823 123.440 120.570 0.078 0.000 2.118 398 I HA -0.170 4.544 4.170 0.908 0.000 0.241 398 I C 2.829 178.938 176.117 -0.013 0.000 1.070 398 I CA 1.863 63.188 61.300 0.041 0.000 1.327 398 I CB -1.941 36.026 38.000 -0.056 0.000 1.034 398 I HN 0.483 nan 8.210 nan 0.000 0.405 399 G N -0.353 108.403 108.800 -0.073 0.000 2.448 399 G HA2 -0.270 4.235 3.960 0.908 0.000 0.219 399 G HA3 -0.270 4.235 3.960 0.908 0.000 0.219 399 G C 1.776 176.612 174.900 -0.106 0.000 1.127 399 G CA 1.410 46.444 45.100 -0.109 0.000 0.766 399 G HN 0.425 nan 8.290 nan 0.000 0.552 400 T N -1.782 112.699 114.554 -0.121 0.000 2.976 400 T HA 0.070 4.965 4.350 0.908 0.000 0.257 400 T C 2.005 176.543 174.700 -0.271 0.000 1.051 400 T CA 0.865 62.816 62.100 -0.248 0.000 1.141 400 T CB -0.139 68.508 68.868 -0.368 0.000 0.881 400 T HN 0.360 nan 8.240 nan 0.000 0.461 401 Y N 0.908 121.197 120.300 -0.019 0.000 2.353 401 Y HA 0.366 5.460 4.550 0.907 0.000 0.294 401 Y C 0.809 176.711 175.900 0.003 0.000 1.135 401 Y CA -0.198 57.898 58.100 -0.006 0.000 1.176 401 Y CB 0.294 38.755 38.460 0.002 0.000 1.124 401 Y HN 0.161 nan 8.280 nan 0.000 0.537 402 L N 0.201 121.523 121.223 0.165 0.000 2.475 402 L HA 0.485 5.370 4.340 0.908 0.000 0.253 402 L C -0.411 176.501 176.870 0.069 0.000 1.137 402 L CA -0.882 54.026 54.840 0.113 0.000 1.058 402 L CB -0.092 42.039 42.059 0.120 0.000 1.382 402 L HN -0.253 nan 8.230 nan 0.000 0.416 403 K N 1.745 122.175 120.400 0.050 0.000 2.343 403 K HA 0.103 4.967 4.320 0.908 0.000 0.250 403 K C 1.008 177.638 176.600 0.050 0.000 1.087 403 K CA 0.631 56.937 56.287 0.030 0.000 0.853 403 K CB 0.012 32.523 32.500 0.018 0.000 1.133 403 K HN 0.822 nan 8.250 nan 0.000 0.509 404 N N -0.499 118.229 118.700 0.046 0.000 2.685 404 N HA -0.268 5.017 4.740 0.908 0.000 0.251 404 N C -0.947 174.615 175.510 0.086 0.000 1.020 404 N CA 0.758 53.844 53.050 0.061 0.000 0.762 404 N CB -1.669 36.851 38.487 0.055 0.000 0.958 404 N HN 0.433 nan 8.380 nan 0.000 0.539 405 L N -0.577 120.703 121.223 0.095 0.000 2.367 405 L HA 0.131 5.016 4.340 0.908 0.000 0.275 405 L C 0.790 177.745 176.870 0.141 0.000 1.129 405 L CA -0.442 54.478 54.840 0.134 0.000 0.839 405 L CB 0.683 42.828 42.059 0.143 0.000 1.133 405 L HN 0.442 nan 8.230 nan 0.000 0.453 406 C N 1.660 121.061 119.300 0.170 0.000 3.097 406 C HA 0.247 5.251 4.460 0.908 0.000 0.335 406 C C 0.340 175.464 174.990 0.223 0.000 1.283 406 C CA -0.184 58.939 59.018 0.175 0.000 1.778 406 C CB -0.058 27.778 27.740 0.161 0.000 2.365 406 C HN 0.739 nan 8.230 nan 0.000 0.627 407 D N 0.012 120.553 120.400 0.235 0.000 2.763 407 D HA 0.339 5.524 4.640 0.908 0.000 0.235 407 D C -1.718 174.665 176.300 0.138 0.000 1.334 407 D CA -0.098 54.038 54.000 0.226 0.000 0.950 407 D CB 1.049 41.997 40.800 0.246 0.000 1.433 407 D HN 0.169 nan 8.370 nan 0.000 0.580 408 F N 4.186 124.193 119.950 0.096 0.000 2.507 408 F HA 0.561 5.631 4.527 0.906 0.000 0.328 408 F C -0.925 174.870 175.800 -0.008 0.000 1.136 408 F CA -0.543 57.483 58.000 0.045 0.000 0.930 408 F CB 1.022 40.138 39.000 0.193 0.000 1.166 408 F HN 0.169 nan 8.300 nan 0.000 0.436 409 R N 6.931 126.950 120.500 -0.802 0.000 2.575 409 R HA 0.663 5.547 4.340 0.908 0.000 0.293 409 R C -2.029 173.763 176.300 -0.847 0.000 0.983 409 R CA -1.117 54.601 56.100 -0.637 0.000 0.887 409 R CB 2.420 32.527 30.300 -0.323 0.000 1.184 409 R HN 0.556 nan 8.270 nan 0.000 0.445 410 L N 3.520 124.366 121.223 -0.628 0.000 2.409 410 L HA 0.560 5.444 4.340 0.908 0.000 0.272 410 L C -1.494 175.111 176.870 -0.443 0.000 0.980 410 L CA -0.760 53.782 54.840 -0.497 0.000 0.826 410 L CB 2.211 44.111 42.059 -0.265 0.000 1.268 410 L HN 0.442 nan 8.230 nan 0.000 0.407 411 V N 5.927 125.562 119.914 -0.464 0.000 2.531 411 V HA 0.385 5.049 4.120 0.908 0.000 0.301 411 V C -0.275 175.689 176.094 -0.216 0.000 1.034 411 V CA -0.818 61.257 62.300 -0.375 0.000 0.865 411 V CB 1.959 33.356 31.823 -0.709 0.000 0.995 411 V HN 0.659 nan 8.190 nan 0.000 0.424 412 L N 5.175 126.331 121.223 -0.112 0.000 2.276 412 L HA 0.604 5.489 4.340 0.908 0.000 0.286 412 L C -0.289 176.589 176.870 0.014 0.000 1.061 412 L CA -0.112 54.697 54.840 -0.052 0.000 0.807 412 L CB 0.329 42.347 42.059 -0.069 0.000 1.177 412 L HN 0.287 nan 8.230 nan 0.000 0.429 413 L N 2.952 124.200 121.223 0.041 0.000 2.483 413 L HA 0.072 4.957 4.340 0.908 0.000 0.277 413 L C 1.113 177.994 176.870 0.017 0.000 1.248 413 L CA 0.617 55.492 54.840 0.058 0.000 0.825 413 L CB -0.169 41.921 42.059 0.051 0.000 1.096 413 L HN 0.721 nan 8.230 nan 0.000 0.512 414 D N -0.081 120.326 120.400 0.012 0.000 2.349 414 D HA 0.013 5.198 4.640 0.908 0.000 0.214 414 D C 1.796 178.085 176.300 -0.017 0.000 1.063 414 D CA 0.054 54.043 54.000 -0.020 0.000 0.847 414 D CB 0.357 41.139 40.800 -0.030 0.000 0.933 414 D HN 0.331 nan 8.370 nan 0.000 0.513 415 R N 1.298 121.794 120.500 -0.006 0.000 2.088 415 R HA -0.085 4.799 4.340 0.908 0.000 0.232 415 R C 0.437 176.731 176.300 -0.010 0.000 1.136 415 R CA 1.145 57.241 56.100 -0.007 0.000 0.926 415 R CB -0.232 30.066 30.300 -0.003 0.000 0.837 415 R HN -0.015 nan 8.270 nan 0.000 0.429 416 E N 1.231 121.425 120.200 -0.009 0.000 2.413 416 E HA -0.069 4.825 4.350 0.908 0.000 0.263 416 E C 0.836 177.427 176.600 -0.015 0.000 1.015 416 E CA 0.176 56.570 56.400 -0.010 0.000 0.916 416 E CB 0.659 30.355 29.700 -0.007 0.000 0.947 416 E HN 0.328 nan 8.360 nan 0.000 0.440 417 E N 2.119 122.312 120.200 -0.012 0.000 2.057 417 E HA -0.020 4.875 4.350 0.908 0.000 0.190 417 E C 0.217 176.809 176.600 -0.013 0.000 0.969 417 E CA 0.839 57.231 56.400 -0.014 0.000 0.812 417 E CB 0.153 29.847 29.700 -0.010 0.000 0.777 417 E HN 0.315 nan 8.360 nan 0.000 0.455 418 R N 0.782 121.278 120.500 -0.008 0.000 2.265 418 R HA 0.417 5.301 4.340 0.908 0.000 0.319 418 R C -0.548 175.750 176.300 -0.003 0.000 1.006 418 R CA -0.509 55.588 56.100 -0.005 0.000 0.880 418 R CB 1.042 31.342 30.300 -0.001 0.000 1.077 418 R HN -0.074 nan 8.270 nan 0.000 0.454 419 I N 2.167 122.735 120.570 -0.002 0.000 2.339 419 I HA 0.123 4.837 4.170 0.908 0.000 0.290 419 I C 1.259 177.381 176.117 0.009 0.000 0.994 419 I CA 0.116 61.417 61.300 0.002 0.000 1.191 419 I CB 1.739 39.738 38.000 -0.002 0.000 1.343 419 I HN 0.681 nan 8.210 nan 0.000 0.458 420 T N 3.663 118.225 114.554 0.013 0.000 2.238 420 T HA -0.272 4.623 4.350 0.908 0.000 0.209 420 T C 0.264 174.976 174.700 0.020 0.000 1.608 420 T CA 2.231 64.341 62.100 0.016 0.000 1.140 420 T CB -0.435 68.445 68.868 0.020 0.000 0.854 420 T HN 0.840 nan 8.240 nan 0.000 0.402 421 D N 0.443 120.859 120.400 0.027 0.000 2.375 421 D HA 0.483 5.667 4.640 0.908 0.000 0.247 421 D C 0.432 176.755 176.300 0.039 0.000 1.061 421 D CA -0.730 53.289 54.000 0.032 0.000 0.834 421 D CB 1.043 41.864 40.800 0.035 0.000 1.247 421 D HN 0.035 nan 8.370 nan 0.000 0.489 422 L N 2.377 123.622 121.223 0.037 0.000 2.276 422 L HA 0.364 5.249 4.340 0.908 0.000 0.194 422 L C -1.810 175.098 176.870 0.064 0.000 1.099 422 L CA 0.177 55.043 54.840 0.042 0.000 0.800 422 L CB -1.358 40.716 42.059 0.026 0.000 0.994 422 L HN 0.442 nan 8.230 nan 0.000 0.475 423 P HA -0.026 nan 4.420 nan 0.000 0.256 423 P C 0.270 177.635 177.300 0.108 0.000 1.173 423 P CA 1.009 64.157 63.100 0.080 0.000 0.768 423 P CB 0.057 31.795 31.700 0.063 0.000 0.758 424 L N 2.349 123.664 121.223 0.153 0.000 2.700 424 L HA 0.041 4.925 4.340 0.908 0.000 0.234 424 L C 1.178 178.165 176.870 0.196 0.000 1.156 424 L CA 0.059 55.016 54.840 0.195 0.000 0.946 424 L CB -0.200 42.041 42.059 0.303 0.000 1.216 424 L HN 0.248 nan 8.230 nan 0.000 0.493 425 D N 0.593 121.102 120.400 0.181 0.000 2.126 425 D HA -0.237 4.947 4.640 0.908 0.000 0.190 425 D C 1.573 178.034 176.300 0.269 0.000 1.001 425 D CA 1.468 55.617 54.000 0.249 0.000 0.841 425 D CB -0.167 40.766 40.800 0.222 0.000 0.949 425 D HN 0.302 nan 8.370 nan 0.000 0.446 426 N N 0.294 119.094 118.700 0.167 0.000 2.396 426 N HA -0.038 5.247 4.740 0.908 0.000 0.180 426 N C 1.910 177.411 175.510 -0.015 0.000 1.028 426 N CA 0.931 54.012 53.050 0.051 0.000 0.893 426 N CB -0.113 38.397 38.487 0.038 0.000 0.967 426 N HN 0.262 nan 8.380 nan 0.000 0.440 427 G N 1.252 110.077 108.800 0.041 0.000 2.404 427 G HA2 -0.137 4.368 3.960 0.908 0.000 0.214 427 G HA3 -0.137 4.368 3.960 0.908 0.000 0.214 427 G C 1.706 176.602 174.900 -0.006 0.000 1.189 427 G CA 0.582 45.700 45.100 0.030 0.000 0.789 427 G HN 0.127 nan 8.290 nan 0.000 0.533 428 V N 1.296 121.225 119.914 0.026 0.000 2.282 428 V HA -0.256 4.409 4.120 0.908 0.000 0.249 428 V C 2.785 178.789 176.094 -0.150 0.000 1.057 428 V CA 2.297 64.544 62.300 -0.088 0.000 1.032 428 V CB -0.610 31.109 31.823 -0.173 0.000 0.645 428 V HN 0.404 nan 8.190 nan 0.000 0.447 429 R N 0.794 121.204 120.500 -0.150 0.000 2.091 429 R HA -0.178 4.707 4.340 0.908 0.000 0.238 429 R C 2.436 178.477 176.300 -0.432 0.000 1.136 429 R CA 2.159 58.043 56.100 -0.360 0.000 0.959 429 R CB -0.319 29.600 30.300 -0.635 0.000 0.856 429 R HN 0.700 nan 8.270 nan 0.000 0.437 430 S N 0.871 116.387 115.700 -0.307 0.000 2.436 430 S HA -0.095 4.919 4.470 0.908 0.000 0.228 430 S C 1.933 176.393 174.600 -0.233 0.000 1.014 430 S CA 0.505 58.538 58.200 -0.278 0.000 0.950 430 S CB -0.298 62.780 63.200 -0.202 0.000 0.784 430 S HN 0.277 nan 8.310 nan 0.000 0.504 431 L N 2.310 123.408 121.223 -0.208 0.000 1.994 431 L HA 0.133 5.018 4.340 0.908 0.000 0.208 431 L C 2.050 178.777 176.870 -0.239 0.000 1.071 431 L CA 1.618 56.328 54.840 -0.217 0.000 0.745 431 L CB -1.252 40.669 42.059 -0.230 0.000 0.892 431 L HN 0.334 nan 8.230 nan 0.000 0.431 432 L N -0.984 120.077 121.223 -0.270 0.000 2.265 432 L HA -0.186 4.698 4.340 0.908 0.000 0.215 432 L C 2.461 179.218 176.870 -0.188 0.000 1.117 432 L CA 1.003 55.689 54.840 -0.256 0.000 0.782 432 L CB -0.374 41.531 42.059 -0.258 0.000 0.914 432 L HN 0.307 nan 8.230 nan 0.000 0.441 433 I N -0.770 119.651 120.570 -0.250 0.000 2.480 433 I HA -0.072 4.642 4.170 0.908 0.000 0.251 433 I C 2.511 178.534 176.117 -0.157 0.000 1.124 433 I CA 1.061 62.221 61.300 -0.232 0.000 1.444 433 I CB -0.484 37.282 38.000 -0.390 0.000 1.098 433 I HN 0.203 nan 8.210 nan 0.000 0.428 434 G N 0.096 108.801 108.800 -0.160 0.000 2.396 434 G HA2 -0.131 4.374 3.960 0.908 0.000 0.214 434 G HA3 -0.131 4.374 3.960 0.908 0.000 0.214 434 G C 0.729 175.579 174.900 -0.084 0.000 1.166 434 G CA 0.128 45.156 45.100 -0.120 0.000 0.793 434 G HN 0.393 nan 8.290 nan 0.000 0.533 435 C N 2.438 121.685 119.300 -0.090 0.000 2.262 435 C HA 0.339 5.344 4.460 0.908 0.000 0.413 435 C C 1.481 176.448 174.990 -0.038 0.000 1.019 435 C CA -0.954 58.034 59.018 -0.049 0.000 1.320 435 C CB -1.057 26.653 27.740 -0.051 0.000 1.657 435 C HN 0.589 nan 8.230 nan 0.000 0.510 436 K N 0.517 120.902 120.400 -0.025 0.000 2.417 436 K HA 0.102 4.966 4.320 0.908 0.000 0.196 436 K C 0.979 177.584 176.600 0.008 0.000 1.023 436 K CA 0.263 56.541 56.287 -0.016 0.000 1.122 436 K CB 0.162 32.652 32.500 -0.017 0.000 0.850 436 K HN 0.502 nan 8.250 nan 0.000 0.521 437 K N 0.780 121.194 120.400 0.023 0.000 2.374 437 K HA 0.126 4.990 4.320 0.908 0.000 0.196 437 K C -0.076 176.564 176.600 0.067 0.000 1.023 437 K CA -0.358 55.956 56.287 0.044 0.000 1.103 437 K CB 0.191 32.722 32.500 0.051 0.000 0.848 437 K HN 0.034 nan 8.250 nan 0.000 0.528 438 L N 1.914 123.176 121.223 0.064 0.000 2.584 438 L HA -0.068 4.816 4.340 0.908 0.000 0.272 438 L C 1.098 178.042 176.870 0.124 0.000 1.195 438 L CA 0.835 55.739 54.840 0.106 0.000 0.920 438 L CB 0.244 42.348 42.059 0.074 0.000 1.173 438 L HN 0.044 nan 8.230 nan 0.000 0.489 439 R N 3.348 123.953 120.500 0.174 0.000 2.287 439 R HA 0.267 5.151 4.340 0.908 0.000 0.197 439 R C -0.119 176.351 176.300 0.283 0.000 0.900 439 R CA -0.010 56.204 56.100 0.189 0.000 1.052 439 R CB 0.545 30.944 30.300 0.165 0.000 1.117 439 R HN 0.537 nan 8.270 nan 0.000 0.568 440 R N 0.250 120.967 120.500 0.360 0.000 2.621 440 R HA 0.382 5.266 4.340 0.908 0.000 0.292 440 R C -1.595 175.034 176.300 0.549 0.000 0.969 440 R CA -0.634 55.804 56.100 0.564 0.000 0.887 440 R CB 2.174 32.854 30.300 0.633 0.000 1.180 440 R HN -0.143 nan 8.270 nan 0.000 0.450 441 F N 1.381 121.454 119.950 0.205 0.000 2.607 441 F HA 0.633 5.703 4.527 0.904 0.000 0.322 441 F C -1.625 174.080 175.800 -0.159 0.000 1.176 441 F CA -0.473 57.585 58.000 0.097 0.000 0.977 441 F CB 1.878 40.933 39.000 0.093 0.000 1.242 441 F HN 0.680 nan 8.300 nan 0.000 0.465 442 A N 5.383 127.852 122.820 -0.586 0.000 2.371 442 A HA 0.823 5.688 4.320 0.908 0.000 0.311 442 A C -2.247 175.031 177.584 -0.511 0.000 1.068 442 A CA -0.497 51.213 52.037 -0.546 0.000 0.744 442 A CB 0.984 19.830 19.000 -0.256 0.000 1.239 442 A HN 0.712 nan 8.150 nan 0.000 0.435 443 F N 2.196 121.841 119.950 -0.508 0.000 2.941 443 F HA 0.454 5.524 4.527 0.906 0.000 0.359 443 F C -1.578 174.175 175.800 -0.077 0.000 1.231 443 F CA -0.339 57.478 58.000 -0.305 0.000 1.089 443 F CB 1.301 40.127 39.000 -0.290 0.000 1.407 443 F HN 0.589 nan 8.300 nan 0.000 0.538 444 Y N 7.047 127.162 120.300 -0.309 0.000 2.338 444 Y HA 0.686 5.779 4.550 0.905 0.000 0.328 444 Y C -1.074 174.720 175.900 -0.177 0.000 0.965 444 Y CA -0.525 57.478 58.100 -0.162 0.000 1.208 444 Y CB 0.806 39.168 38.460 -0.164 0.000 1.132 444 Y HN 0.501 nan 8.280 nan 0.000 0.469 445 L N 3.772 124.952 121.223 -0.072 0.000 2.818 445 L HA 0.659 5.543 4.340 0.908 0.000 0.230 445 L C -0.462 176.359 176.870 -0.082 0.000 2.013 445 L CA -1.398 53.404 54.840 -0.063 0.000 2.420 445 L CB 0.945 42.962 42.059 -0.070 0.000 2.612 445 L HN 0.366 nan 8.230 nan 0.000 0.595 446 R N -0.662 119.773 120.500 -0.109 0.000 2.888 446 R HA 0.227 5.112 4.340 0.908 0.000 0.264 446 R C 0.375 176.614 176.300 -0.102 0.000 1.045 446 R CA -0.594 55.365 56.100 -0.236 0.000 0.962 446 R CB 1.736 31.931 30.300 -0.175 0.000 1.210 446 R HN 0.381 nan 8.270 nan 0.000 0.479 447 Q N 0.978 120.712 119.800 -0.110 0.000 2.045 447 Q HA -0.092 4.792 4.340 0.908 0.000 0.206 447 Q C 1.581 177.583 176.000 0.002 0.000 0.991 447 Q CA 2.539 58.337 55.803 -0.007 0.000 0.851 447 Q CB -0.714 28.018 28.738 -0.010 0.000 0.911 447 Q HN 0.910 nan 8.270 nan 0.000 0.418 448 G N -0.614 108.180 108.800 -0.011 0.000 2.586 448 G HA2 -0.128 4.377 3.960 0.908 0.000 0.215 448 G HA3 -0.128 4.377 3.960 0.908 0.000 0.215 448 G C 1.356 176.273 174.900 0.029 0.000 1.128 448 G CA 0.784 45.888 45.100 0.008 0.000 0.774 448 G HN 0.509 nan 8.290 nan 0.000 0.543 449 G N -0.306 108.514 108.800 0.034 0.000 2.442 449 G HA2 0.111 4.616 3.960 0.908 0.000 0.219 449 G HA3 0.111 4.616 3.960 0.908 0.000 0.219 449 G C 0.369 175.341 174.900 0.120 0.000 1.141 449 G CA 0.718 45.857 45.100 0.064 0.000 0.763 449 G HN 0.446 nan 8.290 nan 0.000 0.554 450 L N -0.127 121.167 121.223 0.118 0.000 2.466 450 L HA 0.562 5.446 4.340 0.908 0.000 0.258 450 L C 0.008 176.928 176.870 0.082 0.000 0.973 450 L CA -0.503 54.417 54.840 0.134 0.000 0.826 450 L CB 2.421 44.599 42.059 0.197 0.000 1.372 450 L HN 0.144 nan 8.230 nan 0.000 0.409 451 T N -1.717 112.870 114.554 0.056 0.000 2.944 451 T HA 0.348 5.242 4.350 0.908 0.000 0.284 451 T C 0.480 175.181 174.700 0.002 0.000 1.010 451 T CA -0.536 61.579 62.100 0.025 0.000 1.025 451 T CB 1.109 69.980 68.868 0.005 0.000 1.079 451 T HN 0.573 nan 8.240 nan 0.000 0.516 452 D N 0.143 120.546 120.400 0.004 0.000 2.239 452 D HA -0.109 5.076 4.640 0.908 0.000 0.202 452 D C 1.797 178.043 176.300 -0.090 0.000 0.993 452 D CA 0.671 54.666 54.000 -0.009 0.000 0.874 452 D CB -0.140 40.662 40.800 0.003 0.000 0.922 452 D HN 0.426 nan 8.370 nan 0.000 0.464 453 L N 0.258 121.392 121.223 -0.149 0.000 2.109 453 L HA -0.017 4.867 4.340 0.908 0.000 0.207 453 L C 2.103 178.601 176.870 -0.621 0.000 1.086 453 L CA 1.642 56.278 54.840 -0.340 0.000 0.760 453 L CB -0.784 41.101 42.059 -0.290 0.000 0.910 453 L HN 0.077 nan 8.230 nan 0.000 0.437 454 G N 0.027 108.623 108.800 -0.340 0.000 2.402 454 G HA2 -0.254 4.251 3.960 0.908 0.000 0.216 454 G HA3 -0.254 4.251 3.960 0.908 0.000 0.216 454 G C 1.649 176.524 174.900 -0.043 0.000 1.162 454 G CA 0.569 45.568 45.100 -0.168 0.000 0.777 454 G HN 0.348 nan 8.290 nan 0.000 0.539 455 L N 1.288 122.502 121.223 -0.015 0.000 2.043 455 L HA -0.173 4.711 4.340 0.908 0.000 0.212 455 L C 3.248 180.190 176.870 0.119 0.000 1.075 455 L CA 1.909 56.782 54.840 0.055 0.000 0.752 455 L CB -0.227 41.855 42.059 0.039 0.000 0.891 455 L HN 0.469 nan 8.230 nan 0.000 0.432 456 S N -1.425 114.280 115.700 0.008 0.000 2.423 456 S HA -0.216 4.799 4.470 0.908 0.000 0.231 456 S C 1.921 176.581 174.600 0.101 0.000 1.014 456 S CA 0.713 58.931 58.200 0.028 0.000 0.965 456 S CB -0.637 62.526 63.200 -0.062 0.000 0.785 456 S HN 0.545 nan 8.310 nan 0.000 0.495 457 Y N 1.111 121.457 120.300 0.077 0.000 2.224 457 Y HA -0.027 5.067 4.550 0.907 0.000 0.289 457 Y C 2.391 178.355 175.900 0.107 0.000 1.146 457 Y CA 0.995 59.173 58.100 0.130 0.000 1.182 457 Y CB -0.248 38.302 38.460 0.150 0.000 0.983 457 Y HN 0.283 nan 8.280 nan 0.000 0.524 458 I N -0.454 120.259 120.570 0.239 0.000 2.226 458 I HA -0.258 4.456 4.170 0.908 0.000 0.245 458 I C 2.627 178.804 176.117 0.099 0.000 1.100 458 I CA 1.484 62.862 61.300 0.130 0.000 1.374 458 I CB -0.719 37.392 38.000 0.186 0.000 1.057 458 I HN 0.228 nan 8.210 nan 0.000 0.413 459 G N -0.575 108.293 108.800 0.115 0.000 2.443 459 G HA2 -0.234 4.270 3.960 0.908 0.000 0.219 459 G HA3 -0.234 4.270 3.960 0.908 0.000 0.219 459 G C 1.580 176.361 174.900 -0.199 0.000 1.131 459 G CA 0.263 45.250 45.100 -0.188 0.000 0.775 459 G HN 0.372 nan 8.290 nan 0.000 0.547 460 Q N -1.038 118.659 119.800 -0.172 0.000 2.163 460 Q HA 0.060 4.944 4.340 0.908 0.000 0.198 460 Q C 0.761 176.480 176.000 -0.469 0.000 0.954 460 Q CA 0.596 56.169 55.803 -0.383 0.000 0.851 460 Q CB 0.076 28.500 28.738 -0.524 0.000 0.928 460 Q HN 0.646 nan 8.270 nan 0.000 0.459 461 Y N -0.299 119.953 120.300 -0.081 0.000 2.756 461 Y HA 0.206 5.301 4.550 0.908 0.000 0.300 461 Y C -0.052 175.758 175.900 -0.150 0.000 1.113 461 Y CA -0.468 57.562 58.100 -0.117 0.000 1.291 461 Y CB 0.962 39.336 38.460 -0.143 0.000 1.175 461 Y HN 0.010 nan 8.280 nan 0.000 0.534 462 S N -1.475 114.191 115.700 -0.057 0.000 2.327 462 S HA 0.239 5.254 4.470 0.908 0.000 0.203 462 S C -2.211 172.353 174.600 -0.059 0.000 1.326 462 S CA -1.095 57.053 58.200 -0.088 0.000 1.248 462 S CB 0.500 63.610 63.200 -0.150 0.000 1.199 462 S HN 0.057 nan 8.310 nan 0.000 0.422 463 P HA 0.005 nan 4.420 nan 0.000 0.223 463 P C 0.312 177.608 177.300 -0.007 0.000 1.151 463 P CA 0.879 63.959 63.100 -0.033 0.000 0.787 463 P CB 0.049 31.734 31.700 -0.025 0.000 0.788 464 N N -0.806 117.898 118.700 0.007 0.000 2.205 464 N HA 0.067 5.352 4.740 0.908 0.000 0.201 464 N C 0.002 175.550 175.510 0.064 0.000 1.128 464 N CA 0.020 53.091 53.050 0.035 0.000 0.867 464 N CB 0.772 39.283 38.487 0.039 0.000 0.996 464 N HN 0.000 nan 8.380 nan 0.000 0.503 465 V N 1.851 121.801 119.914 0.059 0.000 2.470 465 V HA 0.090 4.755 4.120 0.908 0.000 0.276 465 V C 1.356 177.534 176.094 0.140 0.000 1.040 465 V CA 0.184 62.551 62.300 0.112 0.000 1.008 465 V CB 1.252 33.131 31.823 0.093 0.000 0.990 465 V HN 0.016 nan 8.190 nan 0.000 0.477 466 R N 3.096 123.712 120.500 0.194 0.000 2.156 466 R HA 0.125 5.010 4.340 0.908 0.000 0.207 466 R C 0.024 176.508 176.300 0.308 0.000 1.040 466 R CA 0.364 56.592 56.100 0.215 0.000 1.013 466 R CB 0.353 30.770 30.300 0.196 0.000 0.931 466 R HN 0.750 nan 8.270 nan 0.000 0.465 467 W N 0.290 121.675 121.300 0.141 0.000 2.785 467 W HA 0.594 5.789 4.660 0.893 0.000 0.333 467 W C -1.623 175.019 176.519 0.204 0.000 1.062 467 W CA -0.860 56.574 57.345 0.148 0.000 1.233 467 W CB 1.158 30.678 29.460 0.099 0.000 1.413 467 W HN -0.255 nan 8.180 nan 0.000 0.489 468 M N 6.827 126.023 119.600 -0.674 0.000 2.326 468 M HA 0.348 5.372 4.480 0.908 0.000 0.292 468 M C -1.664 174.122 176.300 -0.857 0.000 1.081 468 M CA -1.140 53.747 55.300 -0.689 0.000 0.919 468 M CB 2.069 34.641 32.600 -0.046 0.000 1.634 468 M HN 0.425 nan 8.290 nan 0.000 0.451 469 L N 5.449 126.141 121.223 -0.884 0.000 2.298 469 L HA 0.660 5.545 4.340 0.908 0.000 0.284 469 L C -1.926 174.842 176.870 -0.169 0.000 1.013 469 L CA -0.145 54.483 54.840 -0.353 0.000 0.824 469 L CB 0.942 42.891 42.059 -0.184 0.000 1.221 469 L HN 0.654 nan 8.230 nan 0.000 0.418 470 L N 5.593 126.771 121.223 -0.075 0.000 2.313 470 L HA 0.620 5.504 4.340 0.908 0.000 0.283 470 L C 1.043 177.841 176.870 -0.121 0.000 1.013 470 L CA -0.407 54.400 54.840 -0.056 0.000 0.816 470 L CB 1.629 43.635 42.059 -0.088 0.000 1.236 470 L HN 0.798 nan 8.230 nan 0.000 0.419 471 G N 1.486 110.178 108.800 -0.181 0.000 2.832 471 G HA2 -0.074 4.431 3.960 0.908 0.000 0.187 471 G HA3 -0.074 4.431 3.960 0.908 0.000 0.187 471 G C -0.250 174.289 174.900 -0.601 0.000 1.817 471 G CA 0.322 45.033 45.100 -0.647 0.000 0.896 471 G HN 0.494 nan 8.290 nan 0.000 0.453 472 Y N 0.973 121.006 120.300 -0.444 0.000 2.696 472 Y HA 0.418 5.515 4.550 0.911 0.000 0.378 472 Y C 0.657 176.453 175.900 -0.174 0.000 1.012 472 Y CA -1.037 56.877 58.100 -0.310 0.000 1.396 472 Y CB 0.447 38.743 38.460 -0.274 0.000 1.415 472 Y HN 0.257 nan 8.280 nan 0.000 0.569 473 V N -1.633 118.247 119.914 -0.056 0.000 3.134 473 V HA 0.982 5.647 4.120 0.908 0.000 0.313 473 V C 0.777 176.891 176.094 0.034 0.000 1.069 473 V CA -0.288 62.036 62.300 0.040 0.000 1.048 473 V CB 0.913 32.793 31.823 0.095 0.000 1.119 473 V HN 0.643 nan 8.190 nan 0.000 0.461 474 G N 1.987 110.849 108.800 0.103 0.000 2.888 474 G HA2 -0.170 4.335 3.960 0.908 0.000 0.441 474 G HA3 -0.170 4.335 3.960 0.908 0.000 0.441 474 G C -0.085 174.856 174.900 0.067 0.000 1.461 474 G CA 0.535 45.719 45.100 0.140 0.000 0.897 474 G HN 1.101 nan 8.290 nan 0.000 0.547 475 E N -0.586 119.668 120.200 0.091 0.000 2.367 475 E HA 0.346 5.241 4.350 0.908 0.000 0.204 475 E C 1.157 177.800 176.600 0.070 0.000 0.840 475 E CA 0.573 57.002 56.400 0.049 0.000 1.051 475 E CB 0.816 30.538 29.700 0.038 0.000 1.051 475 E HN 1.068 nan 8.360 nan 0.000 0.509 476 S N -0.234 115.553 115.700 0.144 0.000 2.705 476 S HA 0.198 5.212 4.470 0.908 0.000 0.280 476 S C -0.311 174.443 174.600 0.257 0.000 1.174 476 S CA -0.695 57.606 58.200 0.167 0.000 0.823 476 S CB 1.349 64.602 63.200 0.089 0.000 1.162 476 S HN -0.192 nan 8.310 nan 0.000 0.487 477 D N 1.018 121.541 120.400 0.205 0.000 2.228 477 D HA -0.091 5.094 4.640 0.908 0.000 0.203 477 D C 1.593 177.887 176.300 -0.010 0.000 0.988 477 D CA 1.238 55.298 54.000 0.100 0.000 0.864 477 D CB -0.142 40.700 40.800 0.070 0.000 0.928 477 D HN 0.552 nan 8.370 nan 0.000 0.469 478 E N 0.092 120.305 120.200 0.022 0.000 2.130 478 E HA -0.139 4.756 4.350 0.908 0.000 0.196 478 E C 2.181 178.764 176.600 -0.028 0.000 0.998 478 E CA 1.189 57.586 56.400 -0.005 0.000 0.806 478 E CB -0.408 29.296 29.700 0.007 0.000 0.738 478 E HN 0.421 nan 8.360 nan 0.000 0.459 479 G N 1.097 109.891 108.800 -0.010 0.000 2.394 479 G HA2 -0.202 4.303 3.960 0.908 0.000 0.214 479 G HA3 -0.202 4.303 3.960 0.908 0.000 0.214 479 G C 1.621 176.445 174.900 -0.128 0.000 1.176 479 G CA 0.545 45.633 45.100 -0.020 0.000 0.786 479 G HN 0.221 nan 8.290 nan 0.000 0.533 480 L N 0.487 121.458 121.223 -0.420 0.000 2.017 480 L HA 0.057 4.942 4.340 0.908 0.000 0.208 480 L C 2.669 179.441 176.870 -0.165 0.000 1.073 480 L CA 2.039 56.524 54.840 -0.592 0.000 0.745 480 L CB -0.364 40.986 42.059 -1.181 0.000 0.894 480 L HN 0.263 nan 8.230 nan 0.000 0.432 481 M N -1.243 118.270 119.600 -0.144 0.000 2.117 481 M HA -0.186 4.839 4.480 0.908 0.000 0.262 481 M C 2.039 178.317 176.300 -0.037 0.000 1.065 481 M CA 1.709 56.968 55.300 -0.070 0.000 1.114 481 M CB -0.314 32.248 32.600 -0.063 0.000 1.361 481 M HN 0.302 nan 8.290 nan 0.000 0.408 482 E N 0.117 120.301 120.200 -0.026 0.000 2.077 482 E HA -0.212 4.683 4.350 0.908 0.000 0.193 482 E C 1.751 178.351 176.600 -0.001 0.000 0.989 482 E CA 1.373 57.760 56.400 -0.021 0.000 0.800 482 E CB -0.802 28.884 29.700 -0.024 0.000 0.746 482 E HN 0.617 nan 8.360 nan 0.000 0.452 483 F N 2.379 122.262 119.950 -0.113 0.000 2.065 483 F HA -0.275 4.793 4.527 0.901 0.000 0.298 483 F C 2.517 178.262 175.800 -0.091 0.000 1.112 483 F CA 2.220 60.161 58.000 -0.097 0.000 1.212 483 F CB -0.568 38.366 39.000 -0.111 0.000 0.975 483 F HN 0.022 nan 8.300 nan 0.000 0.476 484 S N 1.059 116.700 115.700 -0.098 0.000 2.493 484 S HA -0.239 4.775 4.470 0.908 0.000 0.243 484 S C 1.800 176.271 174.600 -0.214 0.000 0.991 484 S CA 0.920 59.007 58.200 -0.189 0.000 0.957 484 S CB -0.995 62.180 63.200 -0.041 0.000 0.756 484 S HN 0.743 nan 8.310 nan 0.000 0.521 485 R N 0.393 120.780 120.500 -0.189 0.000 2.317 485 R HA 0.422 5.306 4.340 0.908 0.000 0.208 485 R C 1.072 177.259 176.300 -0.189 0.000 0.914 485 R CA 0.295 56.302 56.100 -0.154 0.000 1.060 485 R CB -0.243 29.992 30.300 -0.108 0.000 1.015 485 R HN 0.357 nan 8.270 nan 0.000 0.498 486 G N 0.083 108.713 108.800 -0.283 0.000 3.039 486 G HA2 0.296 4.801 3.960 0.908 0.000 0.159 486 G HA3 0.296 4.801 3.960 0.908 0.000 0.159 486 G C -0.527 174.191 174.900 -0.302 0.000 1.284 486 G CA -0.184 44.745 45.100 -0.285 0.000 0.996 486 G HN 0.300 nan 8.290 nan 0.000 0.592 487 C N 0.365 119.492 119.300 -0.288 0.000 4.067 487 C HA -0.088 4.916 4.460 0.908 0.000 0.305 487 C C -0.883 174.029 174.990 -0.131 0.000 1.305 487 C CA -0.298 58.583 59.018 -0.229 0.000 2.111 487 C CB -2.083 25.442 27.740 -0.358 0.000 1.339 487 C HN 0.576 nan 8.230 nan 0.000 0.668 488 P HA -0.111 nan 4.420 nan 0.000 0.218 488 P C 0.740 178.027 177.300 -0.021 0.000 1.148 488 P CA 1.732 64.796 63.100 -0.060 0.000 0.822 488 P CB 0.031 31.700 31.700 -0.051 0.000 0.784 489 N N -1.800 116.897 118.700 -0.005 0.000 2.200 489 N HA 0.149 5.433 4.740 0.908 0.000 0.224 489 N C -0.148 175.404 175.510 0.070 0.000 1.179 489 N CA -0.315 52.757 53.050 0.036 0.000 0.877 489 N CB 0.257 38.770 38.487 0.043 0.000 1.072 489 N HN 0.032 nan 8.380 nan 0.000 0.519 490 L N 1.798 123.057 121.223 0.059 0.000 2.500 490 L HA 0.006 4.890 4.340 0.908 0.000 0.272 490 L C 0.787 177.750 176.870 0.155 0.000 1.149 490 L CA 0.705 55.610 54.840 0.109 0.000 0.897 490 L CB 0.748 42.857 42.059 0.083 0.000 1.178 490 L HN 0.341 nan 8.230 nan 0.000 0.473 491 Q N 3.332 123.253 119.800 0.201 0.000 2.390 491 Q HA 0.091 4.976 4.340 0.908 0.000 0.216 491 Q C 0.071 176.257 176.000 0.309 0.000 0.916 491 Q CA 0.493 56.440 55.803 0.240 0.000 0.911 491 Q CB 0.818 29.688 28.738 0.220 0.000 1.035 491 Q HN 0.459 nan 8.270 nan 0.000 0.541 492 K N 0.969 121.563 120.400 0.323 0.000 2.471 492 K HA 0.405 5.269 4.320 0.908 0.000 0.252 492 K C -2.015 174.803 176.600 0.363 0.000 0.938 492 K CA -0.586 55.931 56.287 0.384 0.000 0.796 492 K CB 1.525 34.209 32.500 0.306 0.000 1.161 492 K HN -0.065 nan 8.250 nan 0.000 0.425 493 L N 3.408 124.860 121.223 0.382 0.000 2.376 493 L HA 0.462 5.347 4.340 0.908 0.000 0.275 493 L C -1.521 175.545 176.870 0.326 0.000 0.987 493 L CA 0.045 55.049 54.840 0.273 0.000 0.828 493 L CB 1.779 43.998 42.059 0.266 0.000 1.249 493 L HN 0.666 nan 8.230 nan 0.000 0.409 494 E N 6.322 126.671 120.200 0.248 0.000 2.165 494 E HA 0.595 5.489 4.350 0.908 0.000 0.266 494 E C -1.211 175.516 176.600 0.211 0.000 0.889 494 E CA -0.390 56.245 56.400 0.392 0.000 0.756 494 E CB 1.879 31.865 29.700 0.477 0.000 1.131 494 E HN 0.594 nan 8.360 nan 0.000 0.411 495 M N 3.310 123.000 119.600 0.149 0.000 2.326 495 M HA 0.487 5.512 4.480 0.908 0.000 0.306 495 M C -0.509 175.750 176.300 -0.068 0.000 1.054 495 M CA -0.763 54.541 55.300 0.007 0.000 0.922 495 M CB 2.447 35.037 32.600 -0.018 0.000 1.632 495 M HN 0.425 nan 8.290 nan 0.000 0.436 496 R N 0.732 121.154 120.500 -0.129 0.000 2.808 496 R HA 0.772 5.656 4.340 0.908 0.000 0.272 496 R C 0.212 176.185 176.300 -0.545 0.000 0.995 496 R CA 0.077 56.056 56.100 -0.202 0.000 0.917 496 R CB 1.815 32.135 30.300 0.033 0.000 1.217 496 R HN 0.856 nan 8.270 nan 0.000 0.471 497 G N 0.751 109.204 108.800 -0.579 0.000 2.221 497 G HA2 -0.265 4.239 3.960 0.908 0.000 0.265 497 G HA3 -0.265 4.239 3.960 0.908 0.000 0.265 497 G C -0.275 174.099 174.900 -0.876 0.000 1.041 497 G CA 0.401 44.875 45.100 -1.044 0.000 0.807 497 G HN 0.632 nan 8.290 nan 0.000 0.502 498 C N -0.962 117.996 119.300 -0.569 0.000 2.399 498 C HA 0.565 5.570 4.460 0.908 0.000 0.348 498 C C 2.319 176.969 174.990 -0.567 0.000 1.183 498 C CA -0.169 58.455 59.018 -0.658 0.000 2.023 498 C CB 1.042 28.279 27.740 -0.839 0.000 2.361 498 C HN 0.814 nan 8.230 nan 0.000 0.521 499 C N -0.880 118.000 119.300 -0.700 0.000 2.464 499 C HA 0.160 5.165 4.460 0.908 0.000 0.278 499 C C 1.066 175.926 174.990 -0.216 0.000 1.375 499 C CA -0.441 58.356 59.018 -0.368 0.000 1.761 499 C CB -1.903 25.684 27.740 -0.255 0.000 1.944 499 C HN 0.758 nan 8.230 nan 0.000 0.509 500 F N 3.753 123.697 119.950 -0.010 0.000 2.647 500 F HA 0.136 5.206 4.527 0.905 0.000 0.363 500 F C 1.328 177.159 175.800 0.051 0.000 1.130 500 F CA 0.404 58.408 58.000 0.006 0.000 1.351 500 F CB 0.108 39.098 39.000 -0.016 0.000 1.026 500 F HN 0.292 nan 8.300 nan 0.000 0.607 501 S N 0.997 116.845 115.700 0.247 0.000 2.672 501 S HA 0.218 5.233 4.470 0.908 0.000 0.276 501 S C 0.769 175.471 174.600 0.169 0.000 1.207 501 S CA -0.849 57.457 58.200 0.177 0.000 1.002 501 S CB 1.535 64.804 63.200 0.115 0.000 0.998 501 S HN 0.731 nan 8.310 nan 0.000 0.542 502 E N 1.186 121.494 120.200 0.179 0.000 2.065 502 E HA -0.253 4.642 4.350 0.908 0.000 0.201 502 E C 2.319 178.953 176.600 0.057 0.000 1.016 502 E CA 1.650 58.121 56.400 0.120 0.000 0.818 502 E CB -0.254 29.529 29.700 0.139 0.000 0.749 502 E HN 0.713 nan 8.360 nan 0.000 0.453 503 R N 1.143 121.675 120.500 0.055 0.000 2.152 503 R HA -0.039 4.846 4.340 0.908 0.000 0.232 503 R C 1.895 178.204 176.300 0.015 0.000 1.117 503 R CA 1.423 57.540 56.100 0.029 0.000 0.981 503 R CB -0.350 29.965 30.300 0.025 0.000 0.870 503 R HN 0.139 nan 8.270 nan 0.000 0.451 504 A N 2.030 124.865 122.820 0.026 0.000 1.898 504 A HA 0.053 4.918 4.320 0.908 0.000 0.214 504 A C 2.369 179.936 177.584 -0.029 0.000 1.183 504 A CA 0.859 52.893 52.037 -0.005 0.000 0.622 504 A CB -0.190 18.817 19.000 0.012 0.000 0.824 504 A HN 0.207 nan 8.150 nan 0.000 0.444 505 I N 0.240 120.809 120.570 -0.002 0.000 2.127 505 I HA -0.276 4.439 4.170 0.908 0.000 0.241 505 I C 2.985 179.093 176.117 -0.016 0.000 1.075 505 I CA 1.647 62.937 61.300 -0.017 0.000 1.334 505 I CB -1.548 36.426 38.000 -0.044 0.000 1.040 505 I HN 0.363 nan 8.210 nan 0.000 0.405 506 A N 0.904 123.717 122.820 -0.011 0.000 1.940 506 A HA -0.143 4.722 4.320 0.908 0.000 0.219 506 A C 2.529 180.093 177.584 -0.033 0.000 1.176 506 A CA 2.206 54.237 52.037 -0.010 0.000 0.631 506 A CB -0.709 18.291 19.000 0.001 0.000 0.814 506 A HN 0.472 nan 8.150 nan 0.000 0.446 507 A N -0.564 122.237 122.820 -0.032 0.000 1.930 507 A HA 0.330 5.194 4.320 0.908 0.000 0.215 507 A C 2.446 180.000 177.584 -0.051 0.000 1.176 507 A CA 1.580 53.592 52.037 -0.042 0.000 0.632 507 A CB -0.829 18.151 19.000 -0.034 0.000 0.819 507 A HN 0.986 nan 8.150 nan 0.000 0.445 508 A N -0.377 122.416 122.820 -0.045 0.000 1.933 508 A HA 0.017 4.881 4.320 0.908 0.000 0.218 508 A C 2.182 179.746 177.584 -0.035 0.000 1.175 508 A CA 1.673 53.690 52.037 -0.033 0.000 0.628 508 A CB -0.857 18.137 19.000 -0.010 0.000 0.814 508 A HN 0.337 nan 8.150 nan 0.000 0.444 509 V N -0.159 119.729 119.914 -0.044 0.000 2.287 509 V HA -0.253 4.412 4.120 0.908 0.000 0.248 509 V C 2.754 178.747 176.094 -0.168 0.000 1.053 509 V CA 2.537 64.779 62.300 -0.095 0.000 1.027 509 V CB -1.259 30.497 31.823 -0.112 0.000 0.646 509 V HN 0.614 nan 8.190 nan 0.000 0.447 510 T N -0.692 113.772 114.554 -0.150 0.000 2.759 510 T HA -0.249 4.645 4.350 0.908 0.000 0.269 510 T C 1.947 176.586 174.700 -0.102 0.000 1.042 510 T CA 1.674 63.690 62.100 -0.140 0.000 1.140 510 T CB -0.214 68.592 68.868 -0.102 0.000 0.864 510 T HN 0.423 nan 8.240 nan 0.000 0.455 511 K N 0.170 120.520 120.400 -0.084 0.000 2.217 511 K HA 0.140 5.005 4.320 0.908 0.000 0.202 511 K C 0.314 176.865 176.600 -0.081 0.000 1.051 511 K CA 0.331 56.572 56.287 -0.077 0.000 0.952 511 K CB -0.123 32.332 32.500 -0.076 0.000 0.736 511 K HN 0.292 nan 8.250 nan 0.000 0.453 512 L N 2.962 124.137 121.223 -0.079 0.000 2.456 512 L HA 0.054 4.938 4.340 0.908 0.000 0.277 512 L C -1.382 175.464 176.870 -0.041 0.000 1.124 512 L CA -1.287 53.512 54.840 -0.068 0.000 0.880 512 L CB 0.579 42.614 42.059 -0.040 0.000 1.192 512 L HN 0.063 nan 8.230 nan 0.000 0.463 513 P HA -0.137 nan 4.420 nan 0.000 0.215 513 P C 1.016 178.333 177.300 0.029 0.000 1.153 513 P CA 1.142 64.234 63.100 -0.012 0.000 0.853 513 P CB 0.409 32.096 31.700 -0.021 0.000 0.788 514 S N -1.125 114.603 115.700 0.047 0.000 2.524 514 S HA 0.128 5.142 4.470 0.908 0.000 0.215 514 S C 0.742 175.441 174.600 0.165 0.000 0.986 514 S CA -0.501 57.757 58.200 0.096 0.000 0.911 514 S CB -0.459 62.791 63.200 0.084 0.000 0.805 514 S HN 0.004 nan 8.310 nan 0.000 0.501 515 L N 3.623 124.937 121.223 0.153 0.000 2.513 515 L HA 0.130 5.014 4.340 0.908 0.000 0.272 515 L C 0.964 178.042 176.870 0.346 0.000 1.187 515 L CA 0.576 55.549 54.840 0.221 0.000 0.895 515 L CB 0.486 42.633 42.059 0.147 0.000 1.147 515 L HN 0.188 nan 8.230 nan 0.000 0.483 516 R N 3.125 123.906 120.500 0.469 0.000 2.531 516 R HA 0.242 5.126 4.340 0.908 0.000 0.316 516 R C -0.772 175.933 176.300 0.675 0.000 0.955 516 R CA -0.407 56.085 56.100 0.653 0.000 1.120 516 R CB 0.053 30.709 30.300 0.593 0.000 1.361 516 R HN 0.503 nan 8.270 nan 0.000 0.534 517 Y N 0.617 121.184 120.300 0.444 0.000 2.399 517 Y HA 0.526 5.602 4.550 0.877 0.000 0.327 517 Y C -2.111 174.000 175.900 0.352 0.000 1.111 517 Y CA -1.510 56.806 58.100 0.360 0.000 1.047 517 Y CB 2.146 40.785 38.460 0.299 0.000 1.259 517 Y HN 0.044 nan 8.280 nan 0.000 0.434 518 L N 7.407 128.808 121.223 0.296 0.000 2.439 518 L HA 0.544 5.428 4.340 0.908 0.000 0.270 518 L C -2.143 174.869 176.870 0.237 0.000 0.972 518 L CA -0.476 54.561 54.840 0.329 0.000 0.836 518 L CB 1.398 43.629 42.059 0.287 0.000 1.255 518 L HN 0.716 nan 8.230 nan 0.000 0.404 519 W N 7.672 129.077 121.300 0.175 0.000 2.600 519 W HA 0.770 5.961 4.660 0.885 0.000 0.325 519 W C -2.291 174.267 176.519 0.065 0.000 1.034 519 W CA -0.797 56.606 57.345 0.096 0.000 1.226 519 W CB 1.793 31.356 29.460 0.171 0.000 1.379 519 W HN 0.353 nan 8.180 nan 0.000 0.466 520 V N 5.756 125.188 119.914 -0.802 0.000 2.623 520 V HA 0.301 4.965 4.120 0.908 0.000 0.304 520 V C -0.583 175.000 176.094 -0.851 0.000 1.054 520 V CA -0.671 61.219 62.300 -0.683 0.000 0.882 520 V CB 1.747 33.356 31.823 -0.358 0.000 1.002 520 V HN 0.620 nan 8.190 nan 0.000 0.424 521 Q N 2.296 121.721 119.800 -0.626 0.000 2.340 521 Q HA 0.646 5.530 4.340 0.908 0.000 0.268 521 Q C 0.069 176.039 176.000 -0.050 0.000 1.031 521 Q CA 0.088 55.737 55.803 -0.257 0.000 0.804 521 Q CB 2.052 30.676 28.738 -0.191 0.000 1.286 521 Q HN 1.363 nan 8.270 nan 0.000 0.448 522 G N 3.139 111.980 108.800 0.069 0.000 3.450 522 G HA2 -0.197 4.307 3.960 0.908 0.000 0.668 522 G HA3 -0.197 4.307 3.960 0.908 0.000 0.668 522 G C -1.368 173.570 174.900 0.063 0.000 0.941 522 G CA 0.128 45.214 45.100 -0.022 0.000 0.766 522 G HN 0.861 nan 8.290 nan 0.000 0.451 523 Y N -1.358 118.882 120.300 -0.101 0.000 2.573 523 Y HA 0.681 5.781 4.550 0.916 0.000 0.328 523 Y C -0.117 175.755 175.900 -0.046 0.000 1.170 523 Y CA -1.915 56.138 58.100 -0.078 0.000 1.078 523 Y CB 0.765 39.196 38.460 -0.049 0.000 1.341 523 Y HN 0.550 nan 8.280 nan 0.000 0.459 524 R N 2.497 123.011 120.500 0.024 0.000 2.540 524 R HA 0.435 5.320 4.340 0.908 0.000 0.317 524 R C 0.524 176.821 176.300 -0.005 0.000 1.233 524 R CA 0.600 56.683 56.100 -0.027 0.000 1.003 524 R CB -0.095 30.220 30.300 0.026 0.000 1.034 524 R HN 0.799 nan 8.270 nan 0.000 0.483 525 A N 2.438 125.145 122.820 -0.188 0.000 2.311 525 A HA 0.477 5.341 4.320 0.908 0.000 0.272 525 A C 0.016 177.597 177.584 -0.004 0.000 1.438 525 A CA -0.006 51.965 52.037 -0.110 0.000 0.819 525 A CB 0.480 19.308 19.000 -0.287 0.000 1.336 525 A HN 0.679 nan 8.150 nan 0.000 0.528 526 S N -3.533 112.174 115.700 0.012 0.000 2.605 526 S HA 0.233 5.247 4.470 0.908 0.000 0.324 526 S C -0.021 174.590 174.600 0.018 0.000 0.978 526 S CA 0.197 58.405 58.200 0.013 0.000 0.864 526 S CB 0.037 63.255 63.200 0.029 0.000 1.095 526 S HN 1.005 nan 8.310 nan 0.000 0.460 527 M N 3.163 122.765 119.600 0.004 0.000 2.192 527 M HA -0.100 4.924 4.480 0.908 0.000 0.259 527 M C 1.922 178.231 176.300 0.016 0.000 1.071 527 M CA 2.769 58.073 55.300 0.007 0.000 1.082 527 M CB -1.425 31.175 32.600 -0.001 0.000 1.373 527 M HN 0.929 nan 8.290 nan 0.000 0.408 528 T N -0.292 114.272 114.554 0.017 0.000 2.624 528 T HA -0.203 4.692 4.350 0.908 0.000 0.266 528 T C 1.772 176.487 174.700 0.026 0.000 1.050 528 T CA 2.295 64.406 62.100 0.019 0.000 1.163 528 T CB -1.382 67.499 68.868 0.021 0.000 0.861 528 T HN 0.781 nan 8.240 nan 0.000 0.443 529 G N 0.252 109.075 108.800 0.038 0.000 2.396 529 G HA2 -0.324 4.181 3.960 0.908 0.000 0.242 529 G HA3 -0.324 4.181 3.960 0.908 0.000 0.242 529 G C 0.844 175.771 174.900 0.043 0.000 1.069 529 G CA 0.513 45.641 45.100 0.047 0.000 0.633 529 G HN 0.493 nan 8.290 nan 0.000 0.517 530 Q N 0.816 120.636 119.800 0.033 0.000 2.515 530 Q HA 0.097 4.981 4.340 0.908 0.000 0.214 530 Q C 1.397 177.414 176.000 0.029 0.000 0.971 530 Q CA 1.488 57.307 55.803 0.027 0.000 0.952 530 Q CB -0.027 28.722 28.738 0.020 0.000 0.999 530 Q HN 0.765 nan 8.270 nan 0.000 0.524 531 D N -0.687 119.735 120.400 0.037 0.000 2.277 531 D HA 0.017 5.201 4.640 0.908 0.000 0.209 531 D C 1.670 177.989 176.300 0.032 0.000 0.970 531 D CA 0.097 54.118 54.000 0.035 0.000 0.874 531 D CB 0.201 41.028 40.800 0.045 0.000 0.982 531 D HN 0.108 nan 8.370 nan 0.000 0.504 532 L N 0.405 121.650 121.223 0.036 0.000 2.127 532 L HA -0.135 4.750 4.340 0.908 0.000 0.211 532 L C 1.884 178.776 176.870 0.037 0.000 1.089 532 L CA 0.635 55.491 54.840 0.026 0.000 0.757 532 L CB -0.265 41.803 42.059 0.016 0.000 0.899 532 L HN 0.168 nan 8.230 nan 0.000 0.434 533 M N -0.188 119.432 119.600 0.033 0.000 2.435 533 M HA -0.222 4.802 4.480 0.908 0.000 0.262 533 M C 1.983 178.300 176.300 0.029 0.000 1.065 533 M CA 1.374 56.695 55.300 0.034 0.000 1.076 533 M CB -0.903 31.712 32.600 0.025 0.000 1.403 533 M HN 0.477 nan 8.290 nan 0.000 0.454 534 Q N 0.198 120.010 119.800 0.021 0.000 2.329 534 Q HA -0.004 4.881 4.340 0.908 0.000 0.208 534 Q C 1.107 177.103 176.000 -0.005 0.000 0.934 534 Q CA 0.297 56.105 55.803 0.007 0.000 0.951 534 Q CB -0.325 28.415 28.738 0.003 0.000 1.017 534 Q HN 0.707 nan 8.270 nan 0.000 0.490 535 M N -2.586 117.019 119.600 0.009 0.000 2.416 535 M HA 0.542 5.566 4.480 0.908 0.000 0.337 535 M C -0.039 176.268 176.300 0.012 0.000 1.074 535 M CA -0.520 54.762 55.300 -0.029 0.000 0.968 535 M CB 0.922 33.504 32.600 -0.029 0.000 1.472 535 M HN 0.035 nan 8.290 nan 0.000 0.539 536 A N 2.437 125.296 122.820 0.065 0.000 2.496 536 A HA 0.419 5.284 4.320 0.908 0.000 0.278 536 A C -0.179 177.444 177.584 0.066 0.000 1.137 536 A CA 0.053 52.152 52.037 0.104 0.000 0.805 536 A CB -0.177 18.863 19.000 0.066 0.000 1.077 536 A HN 0.731 nan 8.150 nan 0.000 0.513 537 R N 2.585 123.150 120.500 0.110 0.000 2.873 537 R HA 0.601 5.486 4.340 0.908 0.000 0.264 537 R C -2.847 173.559 176.300 0.177 0.000 1.026 537 R CA -1.984 54.182 56.100 0.110 0.000 1.002 537 R CB 0.349 30.709 30.300 0.099 0.000 1.174 537 R HN 0.377 nan 8.270 nan 0.000 0.488 538 P HA 0.072 nan 4.420 nan 0.000 0.271 538 P C -0.951 176.505 177.300 0.260 0.000 1.216 538 P CA 0.068 63.192 63.100 0.040 0.000 0.776 538 P CB 0.152 31.829 31.700 -0.038 0.000 0.881 539 Y N -2.330 118.115 120.300 0.243 0.000 4.929 539 Y HA -0.201 4.883 4.550 0.890 0.000 0.253 539 Y C 0.079 176.243 175.900 0.439 0.000 0.946 539 Y CA 0.407 58.696 58.100 0.315 0.000 1.905 539 Y CB -1.733 36.919 38.460 0.320 0.000 1.400 539 Y HN 0.513 nan 8.280 nan 0.000 0.531 540 W N 3.545 124.956 121.300 0.185 0.000 2.283 540 W HA 0.437 5.686 4.660 0.981 0.000 0.317 540 W C -0.664 175.751 176.519 -0.174 0.000 1.042 540 W CA -0.742 56.554 57.345 -0.082 0.000 1.348 540 W CB 0.640 30.000 29.460 -0.168 0.000 1.216 540 W HN -0.101 nan 8.180 nan 0.000 0.404 541 N N 5.639 123.922 118.700 -0.696 0.000 2.444 541 N HA 0.222 5.506 4.740 0.908 0.000 0.271 541 N C -0.514 174.445 175.510 -0.918 0.000 1.069 541 N CA -0.211 52.389 53.050 -0.750 0.000 0.965 541 N CB 1.447 39.361 38.487 -0.956 0.000 1.092 541 N HN 0.446 nan 8.380 nan 0.000 0.476 542 I N -0.990 119.274 120.570 -0.511 0.000 2.404 542 I HA 0.495 5.209 4.170 0.908 0.000 0.293 542 I C -0.548 175.457 176.117 -0.186 0.000 0.992 542 I CA -0.321 60.755 61.300 -0.374 0.000 1.149 542 I CB 1.364 39.239 38.000 -0.209 0.000 1.315 542 I HN 0.327 nan 8.210 nan 0.000 0.446 543 E N 6.736 126.880 120.200 -0.093 0.000 2.210 543 E HA 0.594 5.489 4.350 0.908 0.000 0.266 543 E C -1.464 175.183 176.600 0.078 0.000 0.883 543 E CA -0.775 55.645 56.400 0.033 0.000 0.761 543 E CB 2.290 32.087 29.700 0.162 0.000 1.156 543 E HN 0.622 nan 8.360 nan 0.000 0.412 544 L N 4.056 125.329 121.223 0.083 0.000 2.322 544 L HA 0.520 5.405 4.340 0.908 0.000 0.281 544 L C -0.398 176.551 176.870 0.132 0.000 1.014 544 L CA -0.722 54.179 54.840 0.101 0.000 0.815 544 L CB 1.223 43.328 42.059 0.077 0.000 1.247 544 L HN 0.444 nan 8.230 nan 0.000 0.421 545 I N 5.424 126.086 120.570 0.154 0.000 2.310 545 I HA 0.250 4.964 4.170 0.908 0.000 0.287 545 I C -1.846 174.259 176.117 -0.020 0.000 1.073 545 I CA -1.773 59.595 61.300 0.114 0.000 1.216 545 I CB 0.858 38.979 38.000 0.201 0.000 1.415 545 I HN 0.351 nan 8.210 nan 0.000 0.480 546 P HA -0.019 nan 4.420 nan 0.000 0.271 546 P C 0.381 177.650 177.300 -0.053 0.000 1.238 546 P CA -0.218 62.875 63.100 -0.011 0.000 0.794 546 P CB 0.481 32.187 31.700 0.010 0.000 0.959 547 S N -0.416 115.255 115.700 -0.048 0.000 3.048 547 S HA 0.054 5.068 4.470 0.908 0.000 0.254 547 S C 0.753 175.333 174.600 -0.034 0.000 1.084 547 S CA -0.273 57.895 58.200 -0.055 0.000 1.195 547 S CB -0.849 62.315 63.200 -0.060 0.000 0.870 547 S HN 0.280 nan 8.310 nan 0.000 0.483 565 P HA 0.148 nan 4.420 nan 0.000 0.268 565 P C -0.167 177.122 177.300 -0.018 0.000 1.208 565 P CA -0.213 62.901 63.100 0.024 0.000 0.777 565 P CB 0.314 32.029 31.700 0.026 0.000 0.875 566 A N 2.595 125.372 122.820 -0.073 0.000 2.587 566 A HA -0.004 4.861 4.320 0.908 0.000 0.235 566 A C -0.065 177.608 177.584 0.149 0.000 1.044 566 A CA 0.548 52.573 52.037 -0.021 0.000 0.754 566 A CB -0.843 18.177 19.000 0.033 0.000 0.968 566 A HN 0.638 nan 8.150 nan 0.000 0.509 567 H N 0.251 119.355 119.070 0.057 0.000 2.499 567 H HA 0.601 5.700 4.556 0.906 0.000 0.340 567 H C -0.684 174.577 175.328 -0.110 0.000 1.148 567 H CA -0.813 55.136 56.048 -0.165 0.000 1.215 567 H CB 1.593 31.250 29.762 -0.174 0.000 1.529 567 H HN 0.563 nan 8.280 nan 0.000 0.510 568 I N 3.077 123.551 120.570 -0.159 0.000 2.406 568 I HA 0.146 4.860 4.170 0.908 0.000 0.290 568 I C -1.169 174.912 176.117 -0.061 0.000 0.999 568 I CA -0.682 60.538 61.300 -0.134 0.000 1.124 568 I CB 1.695 39.515 38.000 -0.300 0.000 1.289 568 I HN 0.203 nan 8.210 nan 0.000 0.441 569 L N 7.158 128.413 121.223 0.053 0.000 2.356 569 L HA 0.889 5.773 4.340 0.908 0.000 0.277 569 L C -0.745 176.084 176.870 -0.068 0.000 0.996 569 L CA -0.102 54.788 54.840 0.084 0.000 0.822 569 L CB 1.484 43.692 42.059 0.249 0.000 1.256 569 L HN 0.685 nan 8.230 nan 0.000 0.413 570 A N 4.505 127.190 122.820 -0.225 0.000 2.486 570 A HA 0.841 5.705 4.320 0.908 0.000 0.300 570 A C -1.867 175.244 177.584 -0.787 0.000 1.048 570 A CA -0.402 51.242 52.037 -0.655 0.000 0.696 570 A CB 1.163 19.711 19.000 -0.753 0.000 1.278 570 A HN 0.829 nan 8.150 nan 0.000 0.405 571 Y N -1.377 118.271 120.300 -1.087 0.000 2.609 571 Y HA 0.698 5.366 4.550 0.196 0.000 0.336 571 Y C -1.158 174.517 175.900 -0.374 0.000 1.129 571 Y CA -1.518 56.225 58.100 -0.595 0.000 1.040 571 Y CB 0.774 39.122 38.460 -0.187 0.000 1.310 571 Y HN 0.579 nan 8.280 nan 0.000 0.460 572 Y N 1.397 121.899 120.300 0.337 0.000 2.309 572 Y HA 0.462 5.530 4.550 0.862 0.000 0.327 572 Y C 0.552 176.675 175.900 0.371 0.000 1.172 572 Y CA 0.324 58.664 58.100 0.400 0.000 1.280 572 Y CB 1.535 40.261 38.460 0.444 0.000 1.234 572 Y HN 0.706 nan 8.280 nan 0.000 0.512 573 S N 3.759 119.772 115.700 0.522 0.000 2.614 573 S HA 0.296 5.310 4.470 0.908 0.000 0.275 573 S C -0.040 174.796 174.600 0.394 0.000 1.161 573 S CA -0.776 57.686 58.200 0.436 0.000 0.969 573 S CB 0.614 64.080 63.200 0.445 0.000 1.059 573 S HN 0.775 nan 8.310 nan 0.000 0.482 574 L N 3.457 124.845 121.223 0.275 0.000 2.633 574 L HA 0.112 4.996 4.340 0.908 0.000 0.235 574 L C 2.201 179.231 176.870 0.266 0.000 1.163 574 L CA 1.102 56.078 54.840 0.225 0.000 0.859 574 L CB -0.428 41.696 42.059 0.108 0.000 0.973 574 L HN 0.790 nan 8.230 nan 0.000 0.451 575 A N -0.643 122.335 122.820 0.264 0.000 2.197 575 A HA 0.508 5.373 4.320 0.908 0.000 0.210 575 A C 1.248 178.934 177.584 0.171 0.000 1.180 575 A CA 0.575 52.736 52.037 0.206 0.000 0.846 575 A CB 0.116 19.247 19.000 0.218 0.000 0.884 575 A HN 0.403 nan 8.150 nan 0.000 0.487 576 G N -0.733 108.176 108.800 0.182 0.000 2.698 576 G HA2 -0.141 4.364 3.960 0.908 0.000 0.225 576 G HA3 -0.141 4.364 3.960 0.908 0.000 0.225 576 G C -0.544 174.403 174.900 0.077 0.000 1.345 576 G CA -0.353 44.808 45.100 0.102 0.000 0.871 576 G HN 0.539 nan 8.290 nan 0.000 0.540 577 Q N 0.487 120.298 119.800 0.019 0.000 2.311 577 Q HA 0.373 5.258 4.340 0.908 0.000 0.272 577 Q C 0.989 176.980 176.000 -0.016 0.000 1.012 577 Q CA 0.050 55.843 55.803 -0.017 0.000 0.891 577 Q CB 0.412 29.122 28.738 -0.046 0.000 1.201 577 Q HN 0.529 nan 8.270 nan 0.000 0.391 578 R N 1.410 121.872 120.500 -0.063 0.000 2.638 578 R HA -0.052 4.832 4.340 0.908 0.000 0.268 578 R C 0.927 177.168 176.300 -0.098 0.000 1.006 578 R CA 0.233 56.257 56.100 -0.127 0.000 1.088 578 R CB 0.035 30.055 30.300 -0.467 0.000 0.950 578 R HN 0.571 nan 8.270 nan 0.000 0.419 579 T N 0.929 115.453 114.554 -0.049 0.000 3.055 579 T HA -0.074 4.821 4.350 0.908 0.000 0.265 579 T C 0.440 175.103 174.700 -0.061 0.000 1.111 579 T CA 1.296 63.370 62.100 -0.043 0.000 1.118 579 T CB -0.126 68.731 68.868 -0.018 0.000 0.909 579 T HN 0.719 nan 8.240 nan 0.000 0.501 580 D N -0.290 120.062 120.400 -0.080 0.000 2.643 580 D HA 0.146 5.330 4.640 0.908 0.000 0.244 580 D C -0.216 176.038 176.300 -0.076 0.000 1.257 580 D CA -0.508 53.462 54.000 -0.051 0.000 0.831 580 D CB -1.326 39.502 40.800 0.048 0.000 1.043 580 D HN 0.140 nan 8.370 nan 0.000 0.488 581 C N 1.899 121.120 119.300 -0.133 0.000 2.653 581 C HA 0.335 5.339 4.460 0.908 0.000 0.421 581 C C -1.500 173.458 174.990 -0.053 0.000 1.334 581 C CA -0.773 58.158 59.018 -0.145 0.000 1.885 581 C CB -0.013 27.650 27.740 -0.129 0.000 2.645 581 C HN 0.373 nan 8.230 nan 0.000 0.601 582 P HA 0.158 nan 4.420 nan 0.000 0.272 582 P C 0.841 178.156 177.300 0.026 0.000 1.254 582 P CA -0.011 63.108 63.100 0.032 0.000 0.795 582 P CB 0.300 32.044 31.700 0.074 0.000 1.022 583 T N -0.803 113.773 114.554 0.037 0.000 2.904 583 T HA -0.085 4.809 4.350 0.908 0.000 0.267 583 T C 1.373 176.100 174.700 0.045 0.000 1.059 583 T CA 1.880 64.000 62.100 0.032 0.000 1.137 583 T CB -0.982 67.904 68.868 0.030 0.000 0.879 583 T HN 0.630 nan 8.240 nan 0.000 0.467 584 T N 0.061 114.655 114.554 0.066 0.000 3.139 584 T HA 0.096 4.991 4.350 0.908 0.000 0.267 584 T C 0.475 175.235 174.700 0.100 0.000 1.164 584 T CA 0.119 62.269 62.100 0.084 0.000 1.075 584 T CB -0.294 68.641 68.868 0.113 0.000 0.904 584 T HN 0.094 nan 8.240 nan 0.000 0.540 585 V N 1.132 121.099 119.914 0.088 0.000 2.483 585 V HA 0.483 5.147 4.120 0.908 0.000 0.297 585 V C -0.225 175.902 176.094 0.054 0.000 1.027 585 V CA -1.170 61.192 62.300 0.104 0.000 0.855 585 V CB 2.023 33.919 31.823 0.122 0.000 0.995 585 V HN 0.227 nan 8.190 nan 0.000 0.424 586 R N 3.169 123.702 120.500 0.055 0.000 2.338 586 R HA 0.687 5.572 4.340 0.908 0.000 0.317 586 R C -1.170 175.140 176.300 0.017 0.000 0.968 586 R CA -0.493 55.624 56.100 0.028 0.000 0.849 586 R CB 1.884 32.201 30.300 0.029 0.000 1.128 586 R HN 0.567 nan 8.270 nan 0.000 0.448 587 V N 6.055 125.965 119.914 -0.006 0.000 2.461 587 V HA 0.186 4.851 4.120 0.908 0.000 0.275 587 V C 0.529 176.609 176.094 -0.023 0.000 1.047 587 V CA -0.493 61.791 62.300 -0.026 0.000 0.955 587 V CB 1.223 33.018 31.823 -0.045 0.000 0.988 587 V HN 0.660 nan 8.190 nan 0.000 0.471 588 L N 6.515 127.720 121.223 -0.030 0.000 2.315 588 L HA 0.410 5.295 4.340 0.908 0.000 0.283 588 L C 0.246 177.101 176.870 -0.025 0.000 1.089 588 L CA 0.104 54.932 54.840 -0.020 0.000 0.833 588 L CB 0.498 42.548 42.059 -0.015 0.000 1.170 588 L HN 0.712 nan 8.230 nan 0.000 0.442 589 K N 2.982 123.373 120.400 -0.015 0.000 2.395 589 K HA 0.405 5.269 4.320 0.908 0.000 0.245 589 K C -0.612 175.986 176.600 -0.004 0.000 1.017 589 K CA -1.094 55.185 56.287 -0.013 0.000 0.852 589 K CB 1.619 34.109 32.500 -0.017 0.000 1.311 589 K HN 0.400 nan 8.250 nan 0.000 0.452 590 E N 1.688 121.887 120.200 -0.002 0.000 2.461 590 E HA 0.020 4.915 4.350 0.908 0.000 0.263 590 E C -2.231 174.369 176.600 0.001 0.000 1.143 590 E CA -1.052 55.349 56.400 0.002 0.000 0.994 590 E CB -0.313 29.387 29.700 0.000 0.000 0.973 590 E HN 0.301 nan 8.360 nan 0.000 0.457 591 P HA -0.192 nan 4.420 nan 0.000 0.259 591 P C -0.305 176.996 177.300 0.001 0.000 1.111 591 P CA 0.656 63.758 63.100 0.003 0.000 0.758 591 P CB -0.050 31.652 31.700 0.002 0.000 0.693 592 I N 0.000 120.572 120.570 0.003 0.000 2.984 592 I HA 0.000 4.715 4.170 0.908 0.000 0.288 592 I CA 0.000 61.301 61.300 0.001 0.000 1.566 592 I CB 0.000 38.002 38.000 0.003 0.000 1.214 592 I HN 0.000 nan 8.210 nan 0.000 0.494