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 3b30_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAFKIQLDTL GQLPGLLSIY TQISLLYPVS DSSQYPTIVS TFEQGLKRFS DATA SEQUENCE EAVPWVAGQV KAEGISEGNT GTSFIVPFED VPRVVVKDLR DDPSAPTIEG DATA SEQUENCE MRKAGYPMAM FDENIIAPRK TLPIGPGTGP DDPKPVILLQ LNFIKGGLIL DATA SEQUENCE TVNGQHGAMD MVGQDAVIRL LSKACRNDPF TEEEMTAMNL DRKTIVPYLE DATA SEQUENCE NYTIGPEVDH QIVKADVAGG DXXXXXVSAS WAFFTFSPKA MSELKDAATK DATA SEQUENCE TLDASTKFVS TDDALSAFIW KSASRVRLER IDGSAPTEFC RAVDARPAMG DATA SEQUENCE VSNNYPGLLQ NMTYHNSTIG EIANESLGAT ASRLRSELDP ASMRQRTRGL DATA SEQUENCE ATYLHNNPDK SNVSLTADAD PSTSVMLSSW AKVGLWDYDF GLGLGKPETV DATA SEQUENCE RRPIFEPVES LMYFMPKKPD GEFCAALSLR DEDMDRLKAD KEWTKYAQYV DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.689 32.600 0.148 0.000 1.302 2 A N 3.539 126.387 122.820 0.046 0.000 2.527 2 A HA 1.056 5.378 4.320 0.002 0.000 0.293 2 A C -1.813 175.783 177.584 0.020 0.000 1.117 2 A CA -0.559 51.387 52.037 -0.152 0.000 0.723 2 A CB 1.318 20.249 19.000 -0.115 0.000 1.313 2 A HN 1.525 nan 8.150 nan 0.000 0.411 3 F N -1.677 118.315 119.950 0.070 0.000 2.703 3 F HA 0.760 5.288 4.527 0.002 0.000 0.308 3 F C -0.793 175.048 175.800 0.069 0.000 1.126 3 F CA -0.860 57.190 58.000 0.083 0.000 0.959 3 F CB 1.862 40.944 39.000 0.136 0.000 1.297 3 F HN 0.535 nan 8.300 nan 0.000 0.441 4 K N 3.270 123.827 120.400 0.261 0.000 2.865 4 K HA 0.545 4.866 4.320 0.002 0.000 0.215 4 K C -2.098 174.680 176.600 0.296 0.000 1.120 4 K CA -0.247 56.153 56.287 0.189 0.000 1.037 4 K CB 0.757 33.244 32.500 -0.021 0.000 1.233 4 K HN 0.798 nan 8.250 nan 0.000 0.577 5 I N 3.215 123.972 120.570 0.312 0.000 2.297 5 I HA 0.158 4.329 4.170 0.002 0.000 0.291 5 I C 0.322 176.530 176.117 0.151 0.000 1.033 5 I CA -0.685 60.712 61.300 0.161 0.000 1.253 5 I CB 1.472 39.427 38.000 -0.075 0.000 1.396 5 I HN 0.496 nan 8.210 nan 0.000 0.476 6 Q N 6.058 125.927 119.800 0.116 0.000 2.300 6 Q HA 0.222 4.563 4.340 0.002 0.000 0.280 6 Q C -0.405 175.444 176.000 -0.252 0.000 1.033 6 Q CA -0.295 55.317 55.803 -0.318 0.000 0.903 6 Q CB 0.817 29.373 28.738 -0.304 0.000 1.195 6 Q HN 0.564 nan 8.270 nan 0.000 0.386 7 L N 3.002 124.036 121.223 -0.315 0.000 2.492 7 L HA -0.008 4.333 4.340 0.002 0.000 0.280 7 L C 0.468 177.256 176.870 -0.136 0.000 1.240 7 L CA 0.005 54.728 54.840 -0.195 0.000 0.831 7 L CB 0.156 42.113 42.059 -0.170 0.000 1.100 7 L HN 0.731 nan 8.230 nan 0.000 0.505 8 D N 1.107 121.463 120.400 -0.073 0.000 2.571 8 D HA -0.080 4.561 4.640 0.002 0.000 0.231 8 D C 1.156 177.447 176.300 -0.016 0.000 1.133 8 D CA 0.303 54.294 54.000 -0.015 0.000 0.862 8 D CB 0.993 41.815 40.800 0.037 0.000 1.179 8 D HN 0.612 nan 8.370 nan 0.000 0.474 9 T N 2.682 117.247 114.554 0.018 0.000 2.699 9 T HA -0.175 4.177 4.350 0.002 0.000 0.268 9 T C 2.102 176.834 174.700 0.054 0.000 1.036 9 T CA 0.928 63.066 62.100 0.063 0.000 1.147 9 T CB -0.075 68.896 68.868 0.172 0.000 0.862 9 T HN 0.357 nan 8.240 nan 0.000 0.446 10 L N 0.542 121.797 121.223 0.054 0.000 2.191 10 L HA -0.003 4.338 4.340 0.002 0.000 0.212 10 L C 2.800 179.683 176.870 0.020 0.000 1.103 10 L CA 1.139 56.008 54.840 0.049 0.000 0.769 10 L CB -0.689 41.404 42.059 0.056 0.000 0.908 10 L HN 0.344 nan 8.230 nan 0.000 0.438 11 G N -1.235 107.567 108.800 0.003 0.000 2.848 11 G HA2 -0.113 3.848 3.960 0.002 0.000 0.208 11 G HA3 -0.113 3.848 3.960 0.002 0.000 0.208 11 G C 1.330 176.206 174.900 -0.041 0.000 1.152 11 G CA -0.124 44.961 45.100 -0.024 0.000 0.789 11 G HN 0.325 nan 8.290 nan 0.000 0.531 12 Q N -0.255 119.528 119.800 -0.028 0.000 2.444 12 Q HA 0.142 4.484 4.340 0.002 0.000 0.206 12 Q C 1.435 177.427 176.000 -0.014 0.000 0.948 12 Q CA 0.060 55.845 55.803 -0.031 0.000 0.946 12 Q CB -0.707 28.013 28.738 -0.029 0.000 1.027 12 Q HN 0.481 nan 8.270 nan 0.000 0.513 13 L N 1.854 123.071 121.223 -0.010 0.000 2.534 13 L HA 0.078 4.419 4.340 0.002 0.000 0.271 13 L C -1.086 175.770 176.870 -0.023 0.000 1.178 13 L CA -0.796 54.042 54.840 -0.004 0.000 0.907 13 L CB -1.256 40.802 42.059 -0.003 0.000 1.164 13 L HN -0.029 nan 8.230 nan 0.000 0.482 14 P HA -0.202 nan 4.420 nan 0.000 0.217 14 P C 1.778 179.067 177.300 -0.018 0.000 1.158 14 P CA 2.153 65.249 63.100 -0.006 0.000 0.887 14 P CB 0.101 31.807 31.700 0.009 0.000 0.792 15 G N -1.640 107.147 108.800 -0.022 0.000 2.484 15 G HA2 -0.138 3.823 3.960 0.002 0.000 0.218 15 G HA3 -0.138 3.823 3.960 0.002 0.000 0.218 15 G C 1.515 176.365 174.900 -0.084 0.000 1.130 15 G CA 0.377 45.463 45.100 -0.024 0.000 0.784 15 G HN 0.198 nan 8.290 nan 0.000 0.543 16 L N -0.188 120.941 121.223 -0.156 0.000 2.200 16 L HA 0.241 4.582 4.340 0.002 0.000 0.200 16 L C 3.436 180.206 176.870 -0.167 0.000 1.072 16 L CA 1.195 55.836 54.840 -0.332 0.000 0.787 16 L CB -1.214 40.605 42.059 -0.398 0.000 0.957 16 L HN 0.533 nan 8.230 nan 0.000 0.459 17 L N -0.186 120.975 121.223 -0.102 0.000 2.320 17 L HA -0.404 3.937 4.340 0.002 0.000 0.243 17 L C 2.426 179.262 176.870 -0.056 0.000 1.131 17 L CA 3.664 58.465 54.840 -0.064 0.000 0.843 17 L CB -2.004 nan 42.059 nan 0.000 0.976 17 L HN 0.660 nan 8.230 nan 0.000 0.437 18 S N -2.129 113.557 115.700 -0.024 0.000 2.597 18 S HA 0.559 5.030 4.470 0.002 0.000 0.224 18 S C 0.619 175.245 174.600 0.043 0.000 0.955 18 S CA 0.579 58.787 58.200 0.014 0.000 0.933 18 S CB -0.143 nan 63.200 nan 0.000 0.788 18 S HN 0.816 nan 8.310 nan 0.000 0.488 19 I N 0.804 121.376 120.570 0.003 0.000 2.493 19 I HA 0.518 4.690 4.170 0.002 0.000 0.298 19 I C -1.011 175.065 176.117 -0.069 0.000 0.998 19 I CA -1.230 60.101 61.300 0.052 0.000 1.137 19 I CB 0.805 38.862 38.000 0.095 0.000 1.310 19 I HN 0.378 nan 8.210 nan 0.000 0.445 20 Y N 1.828 122.133 120.300 0.008 0.000 2.331 20 Y HA 0.432 4.983 4.550 0.002 0.000 0.338 20 Y C 1.036 176.885 175.900 -0.085 0.000 0.992 20 Y CA -0.410 57.672 58.100 -0.030 0.000 1.121 20 Y CB 1.725 40.155 38.460 -0.049 0.000 1.184 20 Y HN 0.599 nan 8.280 nan 0.000 0.469 21 T N 4.910 119.448 114.554 -0.028 0.000 2.761 21 T HA 0.244 4.595 4.350 0.002 0.000 0.296 21 T C -0.352 174.288 174.700 -0.101 0.000 0.934 21 T CA -0.579 61.449 62.100 -0.120 0.000 1.091 21 T CB 0.149 68.824 68.868 -0.321 0.000 0.896 21 T HN 0.526 nan 8.240 nan 0.000 0.515 22 Q N 2.035 121.774 119.800 -0.101 0.000 2.306 22 Q HA 0.774 5.115 4.340 0.002 0.000 0.265 22 Q C -1.010 174.939 176.000 -0.084 0.000 1.022 22 Q CA -0.959 54.797 55.803 -0.078 0.000 0.853 22 Q CB 2.470 31.170 28.738 -0.063 0.000 1.327 22 Q HN 0.524 nan 8.270 nan 0.000 0.449 23 I N 0.187 120.707 120.570 -0.083 0.000 2.692 23 I HA 0.360 4.532 4.170 0.002 0.000 0.293 23 I C -1.513 174.564 176.117 -0.067 0.000 1.200 23 I CA -0.049 61.202 61.300 -0.081 0.000 1.036 23 I CB 2.596 40.505 38.000 -0.152 0.000 1.258 23 I HN 0.553 nan 8.210 nan 0.000 0.421 24 S N 6.761 122.397 115.700 -0.106 0.000 2.482 24 S HA 0.785 5.257 4.470 0.002 0.000 0.303 24 S C -1.153 173.359 174.600 -0.147 0.000 1.091 24 S CA -0.470 57.695 58.200 -0.058 0.000 1.057 24 S CB 1.404 64.655 63.200 0.086 0.000 1.031 24 S HN 0.385 nan 8.310 nan 0.000 0.485 25 L N 3.141 124.317 121.223 -0.078 0.000 2.313 25 L HA 0.586 4.927 4.340 0.002 0.000 0.283 25 L C -0.732 176.060 176.870 -0.131 0.000 1.013 25 L CA -0.419 54.298 54.840 -0.204 0.000 0.816 25 L CB 1.376 43.370 42.059 -0.108 0.000 1.236 25 L HN 0.553 nan 8.230 nan 0.000 0.419 26 L N 4.380 125.447 121.223 -0.259 0.000 2.296 26 L HA 0.595 4.936 4.340 0.002 0.000 0.286 26 L C -1.409 175.283 176.870 -0.297 0.000 1.023 26 L CA 0.026 54.813 54.840 -0.088 0.000 0.812 26 L CB 0.720 42.811 42.059 0.053 0.000 1.223 26 L HN 0.399 nan 8.230 nan 0.000 0.421 27 Y N 5.326 125.650 120.300 0.041 0.000 2.446 27 Y HA 0.624 5.176 4.550 0.002 0.000 0.345 27 Y C -2.212 173.723 175.900 0.058 0.000 0.984 27 Y CA -2.294 55.832 58.100 0.043 0.000 1.058 27 Y CB 1.613 40.101 38.460 0.046 0.000 1.220 27 Y HN 0.527 nan 8.280 nan 0.000 0.455 28 P HA 0.175 nan 4.420 nan 0.000 0.275 28 P C -0.972 176.383 177.300 0.092 0.000 1.228 28 P CA -0.168 63.012 63.100 0.134 0.000 0.786 28 P CB 1.831 33.595 31.700 0.107 0.000 0.927 29 V N 2.206 122.140 119.914 0.034 0.000 2.443 29 V HA 0.112 4.234 4.120 0.002 0.000 0.293 29 V C 1.658 177.696 176.094 -0.092 0.000 1.021 29 V CA -0.051 62.195 62.300 -0.089 0.000 0.848 29 V CB 1.026 32.702 31.823 -0.245 0.000 0.998 29 V HN 0.645 nan 8.190 nan 0.000 0.424 30 S N 2.743 118.387 115.700 -0.093 0.000 2.368 30 S HA -0.077 4.394 4.470 0.002 0.000 0.225 30 S C 0.637 175.187 174.600 -0.082 0.000 1.030 30 S CA 1.544 59.706 58.200 -0.063 0.000 0.999 30 S CB -0.015 63.153 63.200 -0.053 0.000 0.844 30 S HN 0.878 nan 8.310 nan 0.000 0.459 31 D N -0.993 119.318 120.400 -0.148 0.000 2.964 31 D HA 0.364 5.005 4.640 0.002 0.000 0.234 31 D C 0.108 176.259 176.300 -0.247 0.000 1.223 31 D CA -0.209 53.709 54.000 -0.137 0.000 0.889 31 D CB 2.137 42.874 40.800 -0.105 0.000 1.609 31 D HN 0.040 nan 8.370 nan 0.000 0.523 32 S N 0.744 116.357 115.700 -0.145 0.000 2.465 32 S HA -0.161 4.311 4.470 0.002 0.000 0.241 32 S C 1.915 176.443 174.600 -0.120 0.000 1.000 32 S CA 1.319 59.463 58.200 -0.093 0.000 0.964 32 S CB -0.080 63.210 63.200 0.150 0.000 0.763 32 S HN 0.633 nan 8.310 nan 0.000 0.512 33 S N 1.477 117.106 115.700 -0.118 0.000 2.465 33 S HA -0.166 4.305 4.470 0.002 0.000 0.241 33 S C 1.526 176.037 174.600 -0.148 0.000 1.000 33 S CA 0.823 58.966 58.200 -0.095 0.000 0.964 33 S CB -0.398 62.759 63.200 -0.072 0.000 0.763 33 S HN 0.609 nan 8.310 nan 0.000 0.512 34 Q N -0.768 118.862 119.800 -0.283 0.000 2.389 34 Q HA 0.093 4.435 4.340 0.002 0.000 0.204 34 Q C 1.259 177.071 176.000 -0.313 0.000 0.944 34 Q CA 0.666 56.290 55.803 -0.298 0.000 0.908 34 Q CB -0.254 28.269 28.738 -0.358 0.000 1.002 34 Q HN 0.682 nan 8.270 nan 0.000 0.493 35 Y N 0.626 120.762 120.300 -0.273 0.000 2.181 35 Y HA -0.144 4.407 4.550 0.002 0.000 0.288 35 Y C -0.585 175.182 175.900 -0.222 0.000 1.146 35 Y CA 0.920 58.755 58.100 -0.441 0.000 1.164 35 Y CB -1.560 36.302 38.460 -0.997 0.000 0.982 35 Y HN 0.170 nan 8.280 nan 0.000 0.515 36 P HA -0.128 nan 4.420 nan 0.000 0.215 36 P C 1.545 178.872 177.300 0.045 0.000 1.153 36 P CA 2.305 65.438 63.100 0.056 0.000 0.853 36 P CB -0.109 31.615 31.700 0.039 0.000 0.788 37 T N -0.648 113.910 114.554 0.007 0.000 2.821 37 T HA -0.080 4.271 4.350 0.002 0.000 0.267 37 T C 1.757 176.473 174.700 0.026 0.000 1.046 37 T CA 0.908 63.013 62.100 0.009 0.000 1.139 37 T CB -0.869 67.989 68.868 -0.017 0.000 0.871 37 T HN 0.051 nan 8.240 nan 0.000 0.454 38 I N 0.853 121.426 120.570 0.005 0.000 2.118 38 I HA -0.208 3.964 4.170 0.002 0.000 0.241 38 I C 2.460 178.643 176.117 0.110 0.000 1.070 38 I CA 1.187 62.504 61.300 0.028 0.000 1.327 38 I CB -0.470 37.527 38.000 -0.005 0.000 1.034 38 I HN 0.097 nan 8.210 nan 0.000 0.405 39 V N 0.762 120.762 119.914 0.143 0.000 2.295 39 V HA -0.273 3.848 4.120 0.002 0.000 0.246 39 V C 2.602 178.802 176.094 0.177 0.000 1.049 39 V CA 2.251 64.664 62.300 0.187 0.000 1.024 39 V CB -0.888 31.062 31.823 0.212 0.000 0.648 39 V HN 0.616 nan 8.190 nan 0.000 0.447 40 S N -0.758 115.014 115.700 0.121 0.000 2.402 40 S HA -0.207 4.264 4.470 0.002 0.000 0.229 40 S C 1.929 176.585 174.600 0.093 0.000 1.021 40 S CA 1.815 60.070 58.200 0.093 0.000 0.974 40 S CB -0.765 62.471 63.200 0.060 0.000 0.800 40 S HN 0.551 nan 8.310 nan 0.000 0.484 41 T N 1.410 116.028 114.554 0.105 0.000 2.746 41 T HA 0.051 4.402 4.350 0.002 0.000 0.267 41 T C 1.247 176.032 174.700 0.141 0.000 1.039 41 T CA 1.386 63.547 62.100 0.101 0.000 1.142 41 T CB -0.524 68.403 68.868 0.098 0.000 0.866 41 T HN 0.476 nan 8.240 nan 0.000 0.444 42 F N 1.580 121.546 119.950 0.028 0.000 2.146 42 F HA -0.051 4.478 4.527 0.003 0.000 0.298 42 F C 2.399 178.219 175.800 0.033 0.000 1.096 42 F CA 1.257 59.272 58.000 0.025 0.000 1.275 42 F CB -0.049 38.947 39.000 -0.006 0.000 1.008 42 F HN 0.171 nan 8.300 nan 0.000 0.480 43 E N -0.285 120.001 120.200 0.143 0.000 2.070 43 E HA -0.363 3.989 4.350 0.002 0.000 0.197 43 E C 2.120 178.712 176.600 -0.014 0.000 1.004 43 E CA 1.763 58.193 56.400 0.050 0.000 0.805 43 E CB -0.349 29.398 29.700 0.079 0.000 0.744 43 E HN 0.541 nan 8.360 nan 0.000 0.451 44 Q N 0.124 119.923 119.800 -0.001 0.000 2.167 44 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 44 Q C 2.129 178.104 176.000 -0.041 0.000 0.970 44 Q CA 1.533 57.327 55.803 -0.016 0.000 0.855 44 Q CB -0.169 28.567 28.738 -0.004 0.000 0.911 44 Q HN 0.274 nan 8.270 nan 0.000 0.438 45 G N 1.195 109.955 108.800 -0.066 0.000 2.433 45 G HA2 -0.252 3.710 3.960 0.002 0.000 0.216 45 G HA3 -0.252 3.710 3.960 0.002 0.000 0.216 45 G C 1.358 176.215 174.900 -0.072 0.000 1.186 45 G CA 0.897 45.944 45.100 -0.089 0.000 0.779 45 G HN 0.339 nan 8.290 nan 0.000 0.543 46 L N 0.157 121.285 121.223 -0.159 0.000 2.079 46 L HA -0.092 4.249 4.340 0.002 0.000 0.210 46 L C 2.833 179.691 176.870 -0.020 0.000 1.081 46 L CA 1.662 56.450 54.840 -0.086 0.000 0.752 46 L CB -0.295 41.672 42.059 -0.153 0.000 0.896 46 L HN 0.238 nan 8.230 nan 0.000 0.433 47 K N 0.087 120.468 120.400 -0.031 0.000 2.025 47 K HA -0.160 4.161 4.320 0.002 0.000 0.207 47 K C 2.342 178.934 176.600 -0.014 0.000 1.049 47 K CA 1.105 57.378 56.287 -0.023 0.000 0.933 47 K CB 0.025 32.510 32.500 -0.024 0.000 0.714 47 K HN 0.151 nan 8.250 nan 0.000 0.438 48 R N -0.306 120.184 120.500 -0.016 0.000 2.091 48 R HA -0.154 4.187 4.340 0.002 0.000 0.238 48 R C 2.303 178.621 176.300 0.031 0.000 1.136 48 R CA 1.809 57.888 56.100 -0.036 0.000 0.959 48 R CB -0.439 29.812 30.300 -0.081 0.000 0.856 48 R HN 0.337 nan 8.270 nan 0.000 0.437 49 F N 1.077 120.966 119.950 -0.102 0.000 2.102 49 F HA -0.245 4.284 4.527 0.002 0.000 0.298 49 F C 2.236 177.979 175.800 -0.094 0.000 1.105 49 F CA 1.079 59.056 58.000 -0.040 0.000 1.239 49 F CB 0.111 39.091 39.000 -0.032 0.000 0.991 49 F HN 0.012 nan 8.300 nan 0.000 0.474 50 S N 0.264 115.934 115.700 -0.051 0.000 2.382 50 S HA -0.212 4.259 4.470 0.002 0.000 0.228 50 S C 1.484 176.028 174.600 -0.093 0.000 1.027 50 S CA 1.513 59.611 58.200 -0.170 0.000 0.991 50 S CB -0.398 62.735 63.200 -0.112 0.000 0.823 50 S HN 0.497 nan 8.310 nan 0.000 0.469 51 E N 1.399 121.574 120.200 -0.041 0.000 2.077 51 E HA -0.076 4.275 4.350 0.002 0.000 0.193 51 E C 2.352 178.932 176.600 -0.033 0.000 0.989 51 E CA 1.053 57.433 56.400 -0.034 0.000 0.800 51 E CB -0.244 29.434 29.700 -0.037 0.000 0.746 51 E HN 0.530 nan 8.360 nan 0.000 0.452 52 A N 0.791 123.599 122.820 -0.021 0.000 1.897 52 A HA -0.030 4.292 4.320 0.002 0.000 0.215 52 A C 1.272 178.870 177.584 0.023 0.000 1.181 52 A CA 0.799 52.841 52.037 0.008 0.000 0.620 52 A CB 0.407 19.401 19.000 -0.011 0.000 0.821 52 A HN 0.091 nan 8.150 nan 0.000 0.443 53 V N 0.180 120.052 119.914 -0.069 0.000 2.465 53 V HA 0.207 4.328 4.120 0.002 0.000 0.263 53 V C -2.237 173.528 176.094 -0.548 0.000 0.981 53 V CA -0.780 61.329 62.300 -0.319 0.000 0.838 53 V CB 1.254 32.809 31.823 -0.446 0.000 1.068 53 V HN 0.167 nan 8.190 nan 0.000 0.458 54 P HA -0.162 nan 4.420 nan 0.000 0.217 54 P C 1.682 178.684 177.300 -0.496 0.000 1.148 54 P CA 1.577 64.529 63.100 -0.248 0.000 0.828 54 P CB 0.075 31.797 31.700 0.038 0.000 0.783 55 W N 0.222 120.994 121.300 -0.880 0.000 2.525 55 W HA -0.059 4.603 4.660 0.002 0.000 0.259 55 W C 1.250 177.482 176.519 -0.478 0.000 1.253 55 W CA 0.868 57.495 57.345 -1.198 0.000 1.262 55 W CB -1.466 27.354 29.460 -1.068 0.000 1.122 55 W HN -0.120 nan 8.180 nan 0.000 0.607 56 V N 0.676 120.094 119.914 -0.827 0.000 2.759 56 V HA 0.048 4.169 4.120 0.002 0.000 0.256 56 V C 2.187 178.130 176.094 -0.252 0.000 1.080 56 V CA 1.944 63.824 62.300 -0.701 0.000 1.101 56 V CB -1.265 29.803 31.823 -1.258 0.000 0.698 56 V HN 0.124 nan 8.190 nan 0.000 0.477 57 A N 0.564 123.297 122.820 -0.145 0.000 2.251 57 A HA 0.565 4.886 4.320 0.002 0.000 0.209 57 A C 1.480 179.239 177.584 0.292 0.000 1.187 57 A CA 0.578 52.653 52.037 0.063 0.000 0.823 57 A CB -0.913 18.111 19.000 0.040 0.000 0.846 57 A HN 0.725 nan 8.150 nan 0.000 0.486 58 G N -0.300 108.720 108.800 0.365 0.000 2.516 58 G HA2 0.456 4.418 3.960 0.002 0.000 0.276 58 G HA3 0.456 4.418 3.960 0.002 0.000 0.276 58 G C -0.125 174.976 174.900 0.335 0.000 1.390 58 G CA -0.011 45.404 45.100 0.526 0.000 1.050 58 G HN 0.656 nan 8.290 nan 0.000 0.519 59 Q N -2.273 117.666 119.800 0.231 0.000 2.456 59 Q HA 0.616 4.958 4.340 0.002 0.000 0.283 59 Q C -1.636 174.398 176.000 0.057 0.000 1.084 59 Q CA -0.973 54.821 55.803 -0.014 0.000 0.801 59 Q CB 2.205 30.753 28.738 -0.317 0.000 1.434 59 Q HN 0.299 nan 8.270 nan 0.000 0.419 60 V N 1.613 121.530 119.914 0.006 0.000 2.432 60 V HA 0.450 4.571 4.120 0.002 0.000 0.275 60 V C -0.516 175.594 176.094 0.028 0.000 1.043 60 V CA -0.343 61.973 62.300 0.026 0.000 0.925 60 V CB 0.962 32.774 31.823 -0.018 0.000 0.985 60 V HN 0.741 nan 8.190 nan 0.000 0.466 61 K N 3.919 124.368 120.400 0.081 0.000 2.507 61 K HA 0.748 5.069 4.320 0.002 0.000 0.252 61 K C -0.423 176.259 176.600 0.136 0.000 0.943 61 K CA -0.213 56.124 56.287 0.084 0.000 0.808 61 K CB 1.746 34.293 32.500 0.078 0.000 1.142 61 K HN 0.805 nan 8.250 nan 0.000 0.426 62 A N 3.624 126.501 122.820 0.094 0.000 2.340 62 A HA 0.527 4.849 4.320 0.002 0.000 0.268 62 A C -0.667 176.987 177.584 0.117 0.000 1.100 62 A CA -0.183 51.919 52.037 0.108 0.000 0.803 62 A CB 0.290 19.324 19.000 0.058 0.000 1.043 62 A HN 0.879 nan 8.150 nan 0.000 0.488 63 E N -0.148 120.141 120.200 0.149 0.000 2.446 63 E HA 0.577 4.929 4.350 0.002 0.000 0.276 63 E C 0.279 176.939 176.600 0.100 0.000 0.969 63 E CA -0.800 55.665 56.400 0.109 0.000 0.800 63 E CB 0.960 30.718 29.700 0.098 0.000 1.341 63 E HN 1.881 nan 8.360 nan 0.000 0.460 64 G N 0.868 109.706 108.800 0.063 0.000 2.179 64 G HA2 -0.269 3.693 3.960 0.002 0.000 0.257 64 G HA3 -0.269 3.693 3.960 0.002 0.000 0.257 64 G C 0.017 174.938 174.900 0.035 0.000 1.010 64 G CA 0.416 45.545 45.100 0.049 0.000 0.736 64 G HN 0.470 nan 8.290 nan 0.000 0.513 65 I N 1.663 122.253 120.570 0.033 0.000 2.496 65 I HA 0.454 4.625 4.170 0.002 0.000 0.285 65 I C 1.005 177.131 176.117 0.015 0.000 1.080 65 I CA 0.832 62.145 61.300 0.022 0.000 1.404 65 I CB 1.057 39.071 38.000 0.024 0.000 1.403 65 I HN 0.462 nan 8.210 nan 0.000 0.539 66 S N 3.630 119.336 115.700 0.009 0.000 2.790 66 S HA 0.464 4.935 4.470 0.002 0.000 0.292 66 S C -0.947 173.655 174.600 0.003 0.000 1.197 66 S CA -1.197 57.007 58.200 0.006 0.000 0.851 66 S CB 0.912 64.114 63.200 0.003 0.000 1.217 66 S HN 0.443 nan 8.310 nan 0.000 0.526 67 E N 1.020 121.221 120.200 0.001 0.000 2.417 67 E HA 0.444 4.796 4.350 0.002 0.000 0.261 67 E C 1.188 177.785 176.600 -0.004 0.000 1.000 67 E CA 1.308 57.708 56.400 -0.000 0.000 0.919 67 E CB -0.260 29.439 29.700 -0.001 0.000 0.955 67 E HN 1.302 nan 8.360 nan 0.000 0.455 68 G N 3.463 112.261 108.800 -0.004 0.000 2.296 68 G HA2 -0.347 3.614 3.960 0.002 0.000 0.282 68 G HA3 -0.347 3.614 3.960 0.002 0.000 0.282 68 G C -0.079 174.812 174.900 -0.015 0.000 1.014 68 G CA 0.538 45.633 45.100 -0.010 0.000 0.812 68 G HN 0.514 nan 8.290 nan 0.000 0.508 69 N N -0.326 118.368 118.700 -0.010 0.000 2.519 69 N HA 0.354 5.095 4.740 0.002 0.000 0.286 69 N C 1.155 176.663 175.510 -0.002 0.000 1.079 69 N CA 0.204 53.246 53.050 -0.012 0.000 0.878 69 N CB 1.103 39.583 38.487 -0.011 0.000 1.375 69 N HN 0.171 nan 8.380 nan 0.000 0.514 70 T N -0.170 114.382 114.554 -0.004 0.000 3.129 70 T HA 0.380 4.731 4.350 0.002 0.000 0.251 70 T C 0.990 175.695 174.700 0.008 0.000 1.117 70 T CA 0.394 62.496 62.100 0.003 0.000 1.034 70 T CB -0.324 68.545 68.868 0.003 0.000 0.968 70 T HN 0.791 nan 8.240 nan 0.000 0.526 71 G N 0.305 109.111 108.800 0.010 0.000 2.631 71 G HA2 0.093 4.054 3.960 0.002 0.000 0.504 71 G HA3 0.093 4.054 3.960 0.002 0.000 0.504 71 G C -0.688 174.223 174.900 0.019 0.000 1.306 71 G CA -0.583 44.533 45.100 0.028 0.000 0.897 71 G HN 0.592 nan 8.290 nan 0.000 0.520 72 T N 0.671 115.254 114.554 0.049 0.000 2.921 72 T HA 0.714 5.065 4.350 0.002 0.000 0.297 72 T C -0.072 174.615 174.700 -0.021 0.000 1.013 72 T CA 0.006 62.089 62.100 -0.029 0.000 0.990 72 T CB 1.757 70.618 68.868 -0.012 0.000 1.023 72 T HN 0.873 nan 8.240 nan 0.000 0.447 73 S N 1.831 117.422 115.700 -0.182 0.000 2.593 73 S HA 0.866 5.337 4.470 0.002 0.000 0.297 73 S C -1.141 173.263 174.600 -0.326 0.000 1.112 73 S CA -0.617 57.532 58.200 -0.086 0.000 1.043 73 S CB 0.557 63.727 63.200 -0.050 0.000 1.054 73 S HN 0.523 nan 8.310 nan 0.000 0.516 74 F N 0.467 120.419 119.950 0.004 0.000 2.601 74 F HA 0.513 5.041 4.527 0.002 0.000 0.309 74 F C -0.340 175.477 175.800 0.028 0.000 1.089 74 F CA -0.851 57.156 58.000 0.012 0.000 0.940 74 F CB 1.015 40.030 39.000 0.025 0.000 1.273 74 F HN 0.331 nan 8.300 nan 0.000 0.450 75 I N 3.885 124.583 120.570 0.214 0.000 2.352 75 I HA 0.472 4.643 4.170 0.002 0.000 0.290 75 I C -0.438 175.922 176.117 0.405 0.000 1.036 75 I CA -0.525 60.915 61.300 0.234 0.000 1.336 75 I CB 0.622 38.684 38.000 0.104 0.000 1.407 75 I HN 0.396 nan 8.210 nan 0.000 0.497 76 V N 4.355 124.482 119.914 0.355 0.000 3.130 76 V HA 0.669 4.791 4.120 0.002 0.000 0.310 76 V C -2.835 173.295 176.094 0.060 0.000 1.158 76 V CA -2.771 59.606 62.300 0.129 0.000 1.029 76 V CB 1.597 33.434 31.823 0.025 0.000 1.057 76 V HN 0.386 nan 8.190 nan 0.000 0.436 77 P HA 0.268 nan 4.420 nan 0.000 0.268 77 P C -0.718 176.683 177.300 0.168 0.000 1.208 77 P CA 0.544 63.510 63.100 -0.222 0.000 0.777 77 P CB 0.454 31.914 31.700 -0.401 0.000 0.875 78 F N 0.496 120.484 119.950 0.064 0.000 1.879 78 F HA 0.305 4.834 4.527 0.002 0.000 0.225 78 F C 0.004 175.832 175.800 0.047 0.000 1.249 78 F CA -0.079 57.958 58.000 0.061 0.000 1.298 78 F CB 0.775 39.834 39.000 0.099 0.000 1.910 78 F HN 0.195 nan 8.300 nan 0.000 0.214 79 E N 0.385 120.463 120.200 -0.203 0.000 2.355 79 E HA 0.162 4.513 4.350 0.002 0.000 0.261 79 E C -0.479 176.084 176.600 -0.063 0.000 0.943 79 E CA -0.510 55.716 56.400 -0.291 0.000 0.806 79 E CB 1.633 31.029 29.700 -0.506 0.000 1.286 79 E HN 0.198 nan 8.360 nan 0.000 0.424 80 D N -0.137 120.221 120.400 -0.070 0.000 2.144 80 D HA -0.074 4.567 4.640 0.002 0.000 0.199 80 D C 0.814 177.106 176.300 -0.014 0.000 0.984 80 D CA 1.366 55.352 54.000 -0.023 0.000 0.834 80 D CB 0.156 40.935 40.800 -0.033 0.000 0.955 80 D HN 0.212 nan 8.370 nan 0.000 0.465 81 V N -3.249 116.650 119.914 -0.025 0.000 3.102 81 V HA 0.587 4.709 4.120 0.002 0.000 0.312 81 V C -2.893 173.200 176.094 -0.002 0.000 1.135 81 V CA -2.429 59.855 62.300 -0.027 0.000 1.022 81 V CB 1.820 33.626 31.823 -0.029 0.000 1.056 81 V HN -0.299 nan 8.190 nan 0.000 0.436 82 P HA 0.322 nan 4.420 nan 0.000 0.268 82 P C -0.706 176.628 177.300 0.056 0.000 1.205 82 P CA -0.082 63.043 63.100 0.041 0.000 0.771 82 P CB 0.277 31.976 31.700 -0.001 0.000 0.858 83 R N 1.258 121.815 120.500 0.094 0.000 2.401 83 R HA 0.346 4.688 4.340 0.002 0.000 0.299 83 R C -0.259 176.089 176.300 0.080 0.000 1.064 83 R CA -0.420 55.726 56.100 0.076 0.000 1.000 83 R CB 0.377 30.735 30.300 0.096 0.000 0.973 83 R HN 0.271 nan 8.270 nan 0.000 0.438 84 V N 4.999 124.963 119.914 0.083 0.000 2.513 84 V HA 0.366 4.487 4.120 0.002 0.000 0.299 84 V C -0.515 175.601 176.094 0.038 0.000 1.035 84 V CA -0.700 61.661 62.300 0.103 0.000 0.889 84 V CB 1.980 33.937 31.823 0.225 0.000 0.988 84 V HN 0.439 nan 8.190 nan 0.000 0.440 85 V N 7.007 126.918 119.914 -0.005 0.000 2.427 85 V HA 0.483 4.605 4.120 0.002 0.000 0.286 85 V C -0.197 175.832 176.094 -0.109 0.000 1.034 85 V CA -0.469 61.799 62.300 -0.052 0.000 0.893 85 V CB 1.785 33.571 31.823 -0.063 0.000 0.982 85 V HN 0.663 nan 8.190 nan 0.000 0.452 86 V N 5.429 125.254 119.914 -0.149 0.000 2.384 86 V HA 0.479 4.601 4.120 0.002 0.000 0.287 86 V C -0.055 175.817 176.094 -0.370 0.000 1.020 86 V CA -0.782 61.345 62.300 -0.288 0.000 0.850 86 V CB 1.503 33.181 31.823 -0.242 0.000 0.987 86 V HN 0.800 nan 8.190 nan 0.000 0.436 87 K N 2.706 122.808 120.400 -0.496 0.000 2.413 87 K HA 0.390 4.711 4.320 0.002 0.000 0.257 87 K C -1.234 175.006 176.600 -0.599 0.000 0.946 87 K CA -0.745 55.293 56.287 -0.415 0.000 0.823 87 K CB 2.024 34.372 32.500 -0.253 0.000 1.109 87 K HN 0.674 nan 8.250 nan 0.000 0.427 88 D N 4.315 124.435 120.400 -0.467 0.000 2.380 88 D HA 0.142 4.783 4.640 0.002 0.000 0.230 88 D C 0.209 176.414 176.300 -0.158 0.000 1.154 88 D CA -0.251 53.545 54.000 -0.340 0.000 0.859 88 D CB 0.681 41.389 40.800 -0.153 0.000 1.045 88 D HN 0.432 nan 8.370 nan 0.000 0.495 89 L N 3.537 124.688 121.223 -0.120 0.000 2.667 89 L HA 0.276 4.618 4.340 0.002 0.000 0.232 89 L C 2.130 178.983 176.870 -0.027 0.000 1.138 89 L CA -0.282 54.516 54.840 -0.069 0.000 0.921 89 L CB 0.116 42.132 42.059 -0.072 0.000 1.180 89 L HN 0.227 nan 8.230 nan 0.000 0.487 90 R N 0.415 120.911 120.500 -0.006 0.000 2.127 90 R HA -0.134 4.207 4.340 0.002 0.000 0.238 90 R C 0.541 176.848 176.300 0.012 0.000 1.134 90 R CA 1.228 57.340 56.100 0.020 0.000 0.975 90 R CB -0.057 30.267 30.300 0.039 0.000 0.865 90 R HN 0.287 nan 8.270 nan 0.000 0.447 91 D N -0.270 120.131 120.400 0.001 0.000 2.440 91 D HA 0.019 4.660 4.640 0.002 0.000 0.216 91 D C -0.601 175.694 176.300 -0.008 0.000 1.150 91 D CA 0.123 54.124 54.000 0.001 0.000 0.832 91 D CB 0.244 41.046 40.800 0.003 0.000 0.992 91 D HN 0.021 nan 8.370 nan 0.000 0.502 92 D N 1.659 122.049 120.400 -0.016 0.000 2.339 92 D HA 0.078 4.719 4.640 0.002 0.000 0.241 92 D C -1.407 174.883 176.300 -0.017 0.000 1.183 92 D CA -1.774 52.214 54.000 -0.021 0.000 0.859 92 D CB 1.983 42.764 40.800 -0.032 0.000 1.067 92 D HN -0.035 nan 8.370 nan 0.000 0.484 93 P HA -0.083 nan 4.420 nan 0.000 0.230 93 P C 0.926 178.218 177.300 -0.015 0.000 1.158 93 P CA 0.482 63.575 63.100 -0.011 0.000 0.769 93 P CB 0.220 31.916 31.700 -0.008 0.000 0.807 94 S N -1.584 114.105 115.700 -0.018 0.000 2.548 94 S HA 0.339 4.810 4.470 0.002 0.000 0.215 94 S C 1.081 175.663 174.600 -0.029 0.000 0.976 94 S CA -0.270 57.918 58.200 -0.020 0.000 0.908 94 S CB -0.496 62.694 63.200 -0.017 0.000 0.781 94 S HN 0.153 nan 8.310 nan 0.000 0.519 95 A N 3.194 125.994 122.820 -0.034 0.000 2.302 95 A HA 0.687 5.008 4.320 0.002 0.000 0.285 95 A C -2.056 175.495 177.584 -0.055 0.000 1.105 95 A CA -1.718 50.290 52.037 -0.048 0.000 0.816 95 A CB -0.111 18.861 19.000 -0.047 0.000 1.067 95 A HN 0.404 nan 8.150 nan 0.000 0.489 96 P HA 0.338 nan 4.420 nan 0.000 0.274 96 P C -0.264 177.001 177.300 -0.058 0.000 1.246 96 P CA 0.088 63.132 63.100 -0.093 0.000 0.795 96 P CB 0.769 32.362 31.700 -0.179 0.000 1.006 97 T N -2.450 112.080 114.554 -0.040 0.000 2.916 97 T HA 0.319 4.670 4.350 0.002 0.000 0.292 97 T C 1.038 175.741 174.700 0.005 0.000 1.055 97 T CA -0.710 61.386 62.100 -0.006 0.000 1.009 97 T CB 1.111 69.979 68.868 0.001 0.000 1.118 97 T HN 0.159 nan 8.240 nan 0.000 0.497 98 I N 0.816 121.409 120.570 0.039 0.000 2.286 98 I HA -0.098 4.073 4.170 0.002 0.000 0.248 98 I C 2.215 178.359 176.117 0.045 0.000 1.115 98 I CA 1.637 62.977 61.300 0.068 0.000 1.392 98 I CB -0.266 37.790 38.000 0.093 0.000 1.065 98 I HN 0.689 nan 8.210 nan 0.000 0.418 99 E N 0.241 120.455 120.200 0.023 0.000 2.152 99 E HA -0.082 4.270 4.350 0.002 0.000 0.192 99 E C 2.224 178.808 176.600 -0.026 0.000 0.983 99 E CA 1.086 57.488 56.400 0.003 0.000 0.818 99 E CB -0.705 28.999 29.700 0.007 0.000 0.758 99 E HN 0.621 nan 8.360 nan 0.000 0.467 100 G N 1.150 109.933 108.800 -0.028 0.000 2.402 100 G HA2 -0.220 3.741 3.960 0.002 0.000 0.216 100 G HA3 -0.220 3.741 3.960 0.002 0.000 0.216 100 G C 1.618 176.470 174.900 -0.081 0.000 1.162 100 G CA 0.630 45.702 45.100 -0.046 0.000 0.777 100 G HN 0.098 nan 8.290 nan 0.000 0.539 101 M N 0.281 119.833 119.600 -0.079 0.000 2.065 101 M HA -0.057 4.424 4.480 0.002 0.000 0.259 101 M C 2.711 178.774 176.300 -0.395 0.000 1.069 101 M CA 1.369 56.595 55.300 -0.124 0.000 1.110 101 M CB -0.846 31.789 32.600 0.059 0.000 1.328 101 M HN 0.210 nan 8.290 nan 0.000 0.405 102 R N -0.333 119.993 120.500 -0.290 0.000 2.081 102 R HA -0.145 4.196 4.340 0.002 0.000 0.235 102 R C 2.533 178.669 176.300 -0.274 0.000 1.131 102 R CA 1.853 57.742 56.100 -0.353 0.000 0.960 102 R CB -0.454 29.802 30.300 -0.074 0.000 0.856 102 R HN 0.209 nan 8.270 nan 0.000 0.436 103 K N 0.442 120.748 120.400 -0.158 0.000 2.097 103 K HA -0.002 4.319 4.320 0.002 0.000 0.205 103 K C 1.795 178.329 176.600 -0.109 0.000 1.050 103 K CA 1.298 57.525 56.287 -0.101 0.000 0.938 103 K CB -0.209 32.256 32.500 -0.058 0.000 0.718 103 K HN 0.395 nan 8.250 nan 0.000 0.442 104 A N -0.826 121.914 122.820 -0.135 0.000 2.251 104 A HA 0.429 4.751 4.320 0.002 0.000 0.209 104 A C 1.541 179.050 177.584 -0.126 0.000 1.187 104 A CA 0.786 52.764 52.037 -0.097 0.000 0.823 104 A CB -0.637 18.325 19.000 -0.064 0.000 0.846 104 A HN 1.246 nan 8.150 nan 0.000 0.486 105 G N -0.853 107.783 108.800 -0.275 0.000 2.246 105 G HA2 -0.271 3.691 3.960 0.002 0.000 0.273 105 G HA3 -0.271 3.691 3.960 0.002 0.000 0.273 105 G C 0.167 175.022 174.900 -0.076 0.000 1.055 105 G CA 0.000 44.934 45.100 -0.277 0.000 0.851 105 G HN 1.195 nan 8.290 nan 0.000 0.500 106 Y N -3.554 116.852 120.300 0.177 0.000 3.057 106 Y HA -0.192 4.360 4.550 0.003 0.000 0.192 106 Y C -1.306 174.869 175.900 0.458 0.000 1.448 106 Y CA -0.011 58.287 58.100 0.330 0.000 1.065 106 Y CB -2.154 36.507 38.460 0.334 0.000 1.369 106 Y HN 0.492 nan 8.280 nan 0.000 0.460 107 P HA 0.017 nan 4.420 nan 0.000 0.274 107 P C 0.915 178.356 177.300 0.235 0.000 1.231 107 P CA -0.265 62.985 63.100 0.250 0.000 0.790 107 P CB 1.062 32.783 31.700 0.035 0.000 0.951 108 M N 2.454 121.822 119.600 -0.387 0.000 2.202 108 M HA -0.193 4.289 4.480 0.002 0.000 0.262 108 M C 1.806 178.042 176.300 -0.105 0.000 1.063 108 M CA 2.156 57.079 55.300 -0.630 0.000 1.097 108 M CB -0.522 31.272 32.600 -1.343 0.000 1.382 108 M HN 0.465 nan 8.290 nan 0.000 0.413 109 A N -0.084 122.685 122.820 -0.085 0.000 2.019 109 A HA -0.144 4.177 4.320 0.002 0.000 0.219 109 A C 1.899 179.488 177.584 0.009 0.000 1.164 109 A CA 1.323 53.349 52.037 -0.017 0.000 0.644 109 A CB -0.608 18.384 19.000 -0.013 0.000 0.805 109 A HN 0.605 nan 8.150 nan 0.000 0.449 110 M N -1.558 118.053 119.600 0.018 0.000 2.618 110 M HA 0.149 4.630 4.480 0.002 0.000 0.240 110 M C -0.578 175.567 176.300 -0.260 0.000 1.123 110 M CA 0.543 55.777 55.300 -0.109 0.000 1.060 110 M CB 0.100 32.604 32.600 -0.160 0.000 1.535 110 M HN 0.376 nan 8.290 nan 0.000 0.507 111 F N 0.404 120.358 119.950 0.008 0.000 2.438 111 F HA 0.209 4.738 4.527 0.003 0.000 0.315 111 F C 0.187 175.983 175.800 -0.006 0.000 1.258 111 F CA -1.343 56.667 58.000 0.016 0.000 1.180 111 F CB 0.090 39.119 39.000 0.048 0.000 1.412 111 F HN -0.130 nan 8.300 nan 0.000 0.544 112 D N 1.970 122.420 120.400 0.083 0.000 2.339 112 D HA -0.018 4.624 4.640 0.002 0.000 0.256 112 D C 1.391 177.731 176.300 0.066 0.000 1.214 112 D CA 0.059 54.097 54.000 0.063 0.000 0.877 112 D CB 0.954 41.770 40.800 0.026 0.000 1.111 112 D HN 0.703 nan 8.370 nan 0.000 0.478 113 E N 2.855 123.103 120.200 0.079 0.000 2.209 113 E HA -0.272 4.080 4.350 0.002 0.000 0.196 113 E C 0.717 177.336 176.600 0.032 0.000 0.993 113 E CA 1.243 57.679 56.400 0.059 0.000 0.819 113 E CB -0.311 29.430 29.700 0.067 0.000 0.745 113 E HN 0.497 nan 8.360 nan 0.000 0.477 114 N N 0.324 119.045 118.700 0.036 0.000 2.396 114 N HA 0.006 4.748 4.740 0.002 0.000 0.180 114 N C 1.604 177.113 175.510 -0.002 0.000 1.028 114 N CA 1.141 54.202 53.050 0.017 0.000 0.893 114 N CB 0.055 38.556 38.487 0.025 0.000 0.967 114 N HN 0.276 nan 8.380 nan 0.000 0.440 115 I N -0.297 120.271 120.570 -0.003 0.000 2.927 115 I HA 0.031 4.203 4.170 0.002 0.000 0.268 115 I C 0.935 177.032 176.117 -0.033 0.000 1.153 115 I CA 0.538 61.824 61.300 -0.024 0.000 1.459 115 I CB 0.192 38.175 38.000 -0.028 0.000 1.149 115 I HN 0.119 nan 8.210 nan 0.000 0.443 116 I N -1.398 119.165 120.570 -0.011 0.000 4.082 116 I HA 0.487 4.658 4.170 0.002 0.000 0.337 116 I C 0.577 176.692 176.117 -0.002 0.000 1.352 116 I CA -0.875 60.420 61.300 -0.009 0.000 1.097 116 I CB -0.423 37.588 38.000 0.019 0.000 1.048 116 I HN -0.096 nan 8.210 nan 0.000 0.393 117 A N 2.148 124.963 122.820 -0.008 0.000 2.340 117 A HA 0.858 5.180 4.320 0.002 0.000 0.331 117 A C -1.967 175.586 177.584 -0.050 0.000 1.140 117 A CA -1.276 50.747 52.037 -0.023 0.000 0.801 117 A CB 0.886 19.877 19.000 -0.016 0.000 1.234 117 A HN 0.084 nan 8.150 nan 0.000 0.469 118 P HA 0.044 nan 4.420 nan 0.000 0.236 118 P C 0.210 177.438 177.300 -0.120 0.000 1.177 118 P CA 0.689 63.740 63.100 -0.083 0.000 0.773 118 P CB 0.334 31.990 31.700 -0.073 0.000 0.878 119 R N -0.792 119.616 120.500 -0.153 0.000 2.634 119 R HA 0.326 4.667 4.340 0.002 0.000 0.263 119 R C -0.905 175.309 176.300 -0.143 0.000 1.060 119 R CA -0.732 55.249 56.100 -0.198 0.000 0.898 119 R CB 1.558 31.606 30.300 -0.420 0.000 1.253 119 R HN -0.301 nan 8.270 nan 0.000 0.461 120 K N 0.675 121.026 120.400 -0.082 0.000 2.276 120 K HA 0.107 4.429 4.320 0.002 0.000 0.259 120 K C 0.621 177.214 176.600 -0.012 0.000 1.001 120 K CA 0.156 56.431 56.287 -0.020 0.000 0.927 120 K CB 0.728 33.247 32.500 0.032 0.000 0.969 120 K HN 0.553 nan 8.250 nan 0.000 0.490 121 T N 1.301 115.824 114.554 -0.052 0.000 2.684 121 T HA -0.111 4.241 4.350 0.002 0.000 0.267 121 T C 0.857 175.571 174.700 0.024 0.000 1.036 121 T CA 1.122 63.148 62.100 -0.124 0.000 1.148 121 T CB -0.039 68.450 68.868 -0.632 0.000 0.863 121 T HN 0.297 nan 8.240 nan 0.000 0.436 122 L N 1.770 123.039 121.223 0.076 0.000 2.375 122 L HA 0.327 4.669 4.340 0.002 0.000 0.268 122 L C -1.977 174.966 176.870 0.122 0.000 1.058 122 L CA -2.485 52.435 54.840 0.134 0.000 0.803 122 L CB 0.794 42.976 42.059 0.204 0.000 1.212 122 L HN -0.078 nan 8.230 nan 0.000 0.451 123 P HA 0.189 nan 4.420 nan 0.000 0.231 123 P C -0.648 176.701 177.300 0.082 0.000 1.756 123 P CA 0.465 63.624 63.100 0.098 0.000 0.990 123 P CB -0.401 31.352 31.700 0.088 0.000 1.973 124 I N 0.262 120.882 120.570 0.082 0.000 2.509 124 I HA 0.617 4.788 4.170 0.002 0.000 0.293 124 I C 0.884 177.035 176.117 0.057 0.000 1.020 124 I CA -0.223 61.122 61.300 0.075 0.000 1.088 124 I CB 1.990 40.047 38.000 0.095 0.000 1.267 124 I HN 0.296 nan 8.210 nan 0.000 0.430 125 G N 6.300 115.128 108.800 0.047 0.000 2.698 125 G HA2 -0.123 3.838 3.960 0.002 0.000 0.225 125 G HA3 -0.123 3.838 3.960 0.002 0.000 0.225 125 G C -2.995 171.922 174.900 0.028 0.000 1.345 125 G CA -1.204 43.917 45.100 0.035 0.000 0.871 125 G HN 0.428 nan 8.290 nan 0.000 0.540 126 P HA 0.408 nan 4.420 nan 0.000 0.266 126 P C 0.938 178.245 177.300 0.012 0.000 1.195 126 P CA 1.902 65.011 63.100 0.016 0.000 0.768 126 P CB 0.587 32.293 31.700 0.011 0.000 0.838 127 G N 1.845 110.654 108.800 0.016 0.000 2.160 127 G HA2 -0.246 3.715 3.960 0.002 0.000 0.251 127 G HA3 -0.246 3.715 3.960 0.002 0.000 0.251 127 G C 0.508 175.417 174.900 0.016 0.000 1.008 127 G CA 0.567 45.676 45.100 0.014 0.000 0.724 127 G HN 0.751 nan 8.290 nan 0.000 0.514 128 T N -2.400 112.170 114.554 0.027 0.000 3.182 128 T HA 0.582 4.933 4.350 0.002 0.000 0.277 128 T C 1.215 175.943 174.700 0.047 0.000 1.013 128 T CA 0.800 62.926 62.100 0.044 0.000 0.900 128 T CB 0.999 69.899 68.868 0.053 0.000 1.098 128 T HN 1.303 nan 8.240 nan 0.000 0.543 129 G N 2.235 111.057 108.800 0.037 0.000 2.569 129 G HA2 0.459 4.420 3.960 0.002 0.000 0.249 129 G HA3 0.459 4.420 3.960 0.002 0.000 0.249 129 G C -1.547 173.374 174.900 0.035 0.000 1.216 129 G CA -1.417 43.704 45.100 0.035 0.000 0.845 129 G HN 0.060 nan 8.290 nan 0.000 0.568 130 P HA 0.078 nan 4.420 nan 0.000 0.222 130 P C 1.324 178.640 177.300 0.027 0.000 1.147 130 P CA 1.756 64.873 63.100 0.030 0.000 0.790 130 P CB 0.193 31.910 31.700 0.027 0.000 0.780 131 D N -1.287 119.128 120.400 0.026 0.000 2.350 131 D HA -0.021 4.621 4.640 0.002 0.000 0.213 131 D C 0.480 176.796 176.300 0.027 0.000 1.031 131 D CA 0.110 54.126 54.000 0.026 0.000 0.861 131 D CB -0.433 nan 40.800 nan 0.000 0.926 131 D HN 0.139 nan 8.370 nan 0.000 0.520 132 D N 1.201 121.616 120.400 0.026 0.000 2.345 132 D HA 0.285 4.927 4.640 0.002 0.000 0.247 132 D C -2.272 174.029 176.300 0.001 0.000 1.108 132 D CA -1.386 52.628 54.000 0.024 0.000 0.894 132 D CB 1.373 42.189 40.800 0.026 0.000 1.203 132 D HN 0.144 nan 8.370 nan 0.000 0.430 133 P HA 0.072 nan 4.420 nan 0.000 0.267 133 P C -0.580 176.628 177.300 -0.153 0.000 1.200 133 P CA 0.034 63.039 63.100 -0.157 0.000 0.772 133 P CB 0.470 32.012 31.700 -0.263 0.000 0.855 134 K N 3.228 123.523 120.400 -0.174 0.000 2.562 134 K HA 0.327 4.649 4.320 0.002 0.000 0.206 134 K C -2.525 174.034 176.600 -0.068 0.000 1.033 134 K CA -1.814 54.468 56.287 -0.009 0.000 1.029 134 K CB 0.791 33.316 32.500 0.041 0.000 1.393 134 K HN 0.320 nan 8.250 nan 0.000 0.539 135 P HA -0.110 nan 4.420 nan 0.000 0.264 135 P C 1.047 178.429 177.300 0.136 0.000 1.183 135 P CA -0.022 63.033 63.100 -0.076 0.000 0.763 135 P CB 0.828 32.538 31.700 0.016 0.000 0.807 136 V N 4.089 124.076 119.914 0.122 0.000 2.343 136 V HA -0.155 3.967 4.120 0.002 0.000 0.247 136 V C 1.257 177.443 176.094 0.153 0.000 1.051 136 V CA 1.898 64.276 62.300 0.130 0.000 1.036 136 V CB -0.873 31.061 31.823 0.184 0.000 0.654 136 V HN 0.505 nan 8.190 nan 0.000 0.451 137 I N -2.697 117.964 120.570 0.152 0.000 2.769 137 I HA 0.656 4.827 4.170 0.002 0.000 0.298 137 I C -1.244 174.950 176.117 0.129 0.000 1.128 137 I CA -0.872 60.513 61.300 0.141 0.000 1.031 137 I CB 2.301 40.348 38.000 0.078 0.000 1.235 137 I HN -0.171 nan 8.210 nan 0.000 0.423 138 L N 4.897 126.184 121.223 0.105 0.000 2.422 138 L HA 0.650 4.992 4.340 0.002 0.000 0.264 138 L C -1.198 175.706 176.870 0.057 0.000 0.984 138 L CA -0.599 54.275 54.840 0.058 0.000 0.819 138 L CB 2.404 44.443 42.059 -0.034 0.000 1.330 138 L HN 0.533 nan 8.230 nan 0.000 0.410 139 L N 2.261 123.528 121.223 0.073 0.000 2.354 139 L HA 0.651 4.993 4.340 0.002 0.000 0.269 139 L C -0.650 176.236 176.870 0.027 0.000 1.005 139 L CA -0.309 54.585 54.840 0.091 0.000 0.819 139 L CB 2.041 44.248 42.059 0.248 0.000 1.311 139 L HN 0.518 nan 8.230 nan 0.000 0.423 140 Q N 1.957 121.738 119.800 -0.031 0.000 2.285 140 Q HA 0.608 4.949 4.340 0.002 0.000 0.269 140 Q C -1.901 174.005 176.000 -0.156 0.000 1.030 140 Q CA -0.478 55.275 55.803 -0.085 0.000 0.788 140 Q CB 1.897 30.590 28.738 -0.075 0.000 1.266 140 Q HN 0.583 nan 8.270 nan 0.000 0.438 141 L N 3.999 125.097 121.223 -0.209 0.000 2.272 141 L HA 0.519 4.860 4.340 0.002 0.000 0.289 141 L C -0.534 176.191 176.870 -0.242 0.000 1.032 141 L CA -0.631 54.071 54.840 -0.230 0.000 0.810 141 L CB 1.091 43.012 42.059 -0.230 0.000 1.205 141 L HN 0.591 nan 8.230 nan 0.000 0.422 142 N N 3.876 122.493 118.700 -0.138 0.000 2.446 142 N HA 0.377 5.119 4.740 0.002 0.000 0.265 142 N C -1.055 174.455 175.510 0.000 0.000 0.975 142 N CA -0.549 52.401 53.050 -0.166 0.000 0.928 142 N CB 1.805 40.239 38.487 -0.089 0.000 1.160 142 N HN 0.202 nan 8.380 nan 0.000 0.495 143 F N 2.966 122.784 119.950 -0.219 0.000 2.438 143 F HA 0.433 4.961 4.527 0.002 0.000 0.356 143 F C 1.145 176.838 175.800 -0.178 0.000 1.099 143 F CA -1.280 56.514 58.000 -0.343 0.000 1.185 143 F CB 0.055 38.545 39.000 -0.850 0.000 1.115 143 F HN 0.304 nan 8.300 nan 0.000 0.526 144 I N -0.607 120.045 120.570 0.137 0.000 2.957 144 I HA 0.519 4.690 4.170 0.002 0.000 0.310 144 I C -0.222 175.969 176.117 0.123 0.000 1.063 144 I CA -1.461 59.888 61.300 0.081 0.000 1.033 144 I CB 1.979 40.003 38.000 0.041 0.000 1.230 144 I HN 0.407 nan 8.210 nan 0.000 0.447 145 K N 2.373 122.821 120.400 0.080 0.000 2.430 145 K HA 0.197 4.519 4.320 0.002 0.000 0.280 145 K C 0.901 177.561 176.600 0.100 0.000 1.063 145 K CA 1.289 57.629 56.287 0.088 0.000 1.071 145 K CB -0.206 32.325 32.500 0.051 0.000 0.899 145 K HN 1.115 nan 8.250 nan 0.000 0.473 146 G N 2.364 111.238 108.800 0.123 0.000 2.148 146 G HA2 -0.223 3.738 3.960 0.002 0.000 0.254 146 G HA3 -0.223 3.738 3.960 0.002 0.000 0.254 146 G C 0.213 175.182 174.900 0.115 0.000 0.981 146 G CA 0.026 45.183 45.100 0.095 0.000 0.670 146 G HN 1.088 nan 8.290 nan 0.000 0.528 147 G N -1.650 107.259 108.800 0.182 0.000 2.554 147 G HA2 0.738 4.699 3.960 0.002 0.000 0.306 147 G HA3 0.738 4.699 3.960 0.002 0.000 0.306 147 G C -1.817 173.257 174.900 0.291 0.000 1.320 147 G CA -0.081 45.136 45.100 0.195 0.000 0.800 147 G HN 1.389 nan 8.290 nan 0.000 0.481 148 L N -0.263 121.118 121.223 0.264 0.000 2.464 148 L HA 0.777 5.118 4.340 0.002 0.000 0.266 148 L C -1.347 175.659 176.870 0.226 0.000 0.965 148 L CA -0.622 54.389 54.840 0.283 0.000 0.833 148 L CB 1.850 44.074 42.059 0.275 0.000 1.296 148 L HN 0.494 nan 8.230 nan 0.000 0.405 149 I N 5.598 126.259 120.570 0.152 0.000 2.355 149 I HA 0.366 4.537 4.170 0.002 0.000 0.288 149 I C -0.971 175.183 176.117 0.062 0.000 0.999 149 I CA -0.735 60.643 61.300 0.130 0.000 1.163 149 I CB 1.741 39.800 38.000 0.099 0.000 1.316 149 I HN 0.479 nan 8.210 nan 0.000 0.454 150 L N 7.136 128.393 121.223 0.057 0.000 2.272 150 L HA 0.544 4.885 4.340 0.002 0.000 0.289 150 L C -0.370 176.481 176.870 -0.032 0.000 1.032 150 L CA 0.540 55.333 54.840 -0.078 0.000 0.810 150 L CB 1.378 43.337 42.059 -0.166 0.000 1.205 150 L HN 0.474 nan 8.230 nan 0.000 0.422 151 T N 4.750 119.278 114.554 -0.044 0.000 2.807 151 T HA 0.637 4.988 4.350 0.002 0.000 0.279 151 T C -0.745 173.950 174.700 -0.008 0.000 0.993 151 T CA -0.419 61.675 62.100 -0.010 0.000 0.970 151 T CB 1.538 70.410 68.868 0.007 0.000 0.950 151 T HN 0.373 nan 8.240 nan 0.000 0.441 152 V N 3.981 123.897 119.914 0.002 0.000 2.448 152 V HA 0.473 4.594 4.120 0.002 0.000 0.295 152 V C -0.353 175.746 176.094 0.008 0.000 1.025 152 V CA -1.053 61.263 62.300 0.026 0.000 0.859 152 V CB 1.600 33.453 31.823 0.051 0.000 0.988 152 V HN 0.742 nan 8.190 nan 0.000 0.431 153 N N 2.757 121.479 118.700 0.037 0.000 2.421 153 N HA 0.676 5.417 4.740 0.002 0.000 0.285 153 N C 0.068 175.680 175.510 0.171 0.000 1.027 153 N CA -0.031 53.075 53.050 0.093 0.000 0.918 153 N CB 1.968 40.492 38.487 0.060 0.000 1.152 153 N HN 0.927 nan 8.380 nan 0.000 0.485 154 G N 0.876 109.753 108.800 0.128 0.000 2.478 154 G HA2 0.190 4.152 3.960 0.002 0.000 0.317 154 G HA3 0.190 4.152 3.960 0.002 0.000 0.317 154 G C -0.643 174.190 174.900 -0.112 0.000 1.259 154 G CA -0.436 44.685 45.100 0.036 0.000 0.933 154 G HN 0.302 nan 8.290 nan 0.000 0.478 155 Q N 1.188 120.845 119.800 -0.240 0.000 2.244 155 Q HA -0.023 4.318 4.340 0.002 0.000 0.278 155 Q C 0.923 176.740 176.000 -0.305 0.000 1.093 155 Q CA 0.274 55.687 55.803 -0.650 0.000 0.916 155 Q CB 0.251 28.748 28.738 -0.402 0.000 1.159 155 Q HN 0.892 nan 8.270 nan 0.000 0.384 156 H N 2.161 121.000 119.070 -0.384 0.000 2.457 156 H HA -0.050 4.508 4.556 0.002 0.000 0.294 156 H C 1.483 176.727 175.328 -0.140 0.000 1.064 156 H CA 0.844 56.777 56.048 -0.192 0.000 1.330 156 H CB 0.582 30.271 29.762 -0.121 0.000 1.395 156 H HN 0.825 nan 8.280 nan 0.000 0.541 157 G N -0.310 108.481 108.800 -0.015 0.000 2.443 157 G HA2 -0.208 3.753 3.960 0.002 0.000 0.219 157 G HA3 -0.208 3.753 3.960 0.002 0.000 0.219 157 G C 1.663 176.534 174.900 -0.048 0.000 1.131 157 G CA 0.548 45.623 45.100 -0.041 0.000 0.775 157 G HN 0.480 nan 8.290 nan 0.000 0.547 158 A N -0.223 122.553 122.820 -0.073 0.000 2.081 158 A HA 0.574 4.896 4.320 0.002 0.000 0.214 158 A C 1.091 178.610 177.584 -0.109 0.000 1.158 158 A CA 1.105 53.079 52.037 -0.104 0.000 0.724 158 A CB -0.239 18.712 19.000 -0.081 0.000 0.826 158 A HN 0.597 nan 8.150 nan 0.000 0.463 159 M N -0.339 119.220 119.600 -0.069 0.000 2.414 159 M HA 0.497 4.978 4.480 0.002 0.000 0.287 159 M C -2.142 174.102 176.300 -0.094 0.000 1.181 159 M CA -0.970 54.273 55.300 -0.094 0.000 0.933 159 M CB 1.610 34.146 32.600 -0.106 0.000 1.732 159 M HN 0.103 nan 8.290 nan 0.000 0.486 160 D N 2.506 122.865 120.400 -0.069 0.000 2.478 160 D HA 0.320 4.961 4.640 0.002 0.000 0.269 160 D C 0.703 176.867 176.300 -0.226 0.000 1.232 160 D CA -0.612 53.325 54.000 -0.105 0.000 1.059 160 D CB 0.582 41.422 40.800 0.067 0.000 1.104 160 D HN 0.794 nan 8.370 nan 0.000 0.566 161 M N -0.081 119.354 119.600 -0.276 0.000 2.319 161 M HA -0.005 4.477 4.480 0.002 0.000 0.265 161 M C 1.232 177.376 176.300 -0.259 0.000 1.068 161 M CA 1.151 56.181 55.300 -0.450 0.000 1.118 161 M CB -0.337 31.689 32.600 -0.957 0.000 1.395 161 M HN 0.336 nan 8.290 nan 0.000 0.435 162 V N -0.028 119.815 119.914 -0.118 0.000 2.358 162 V HA -0.152 3.969 4.120 0.002 0.000 0.246 162 V C 2.436 178.501 176.094 -0.048 0.000 1.047 162 V CA 1.992 64.267 62.300 -0.042 0.000 1.035 162 V CB -1.763 30.075 31.823 0.026 0.000 0.658 162 V HN 0.631 nan 8.190 nan 0.000 0.452 163 G N -1.312 107.446 108.800 -0.070 0.000 2.418 163 G HA2 -0.334 3.627 3.960 0.002 0.000 0.217 163 G HA3 -0.334 3.627 3.960 0.002 0.000 0.217 163 G C 1.525 176.379 174.900 -0.077 0.000 1.158 163 G CA 0.977 46.021 45.100 -0.093 0.000 0.771 163 G HN 0.525 nan 8.290 nan 0.000 0.545 164 Q N -0.011 119.721 119.800 -0.113 0.000 2.096 164 Q HA -0.159 4.182 4.340 0.002 0.000 0.204 164 Q C 2.155 178.122 176.000 -0.056 0.000 0.982 164 Q CA 1.840 57.583 55.803 -0.100 0.000 0.850 164 Q CB -0.230 28.392 28.738 -0.194 0.000 0.901 164 Q HN 0.449 nan 8.270 nan 0.000 0.422 165 D N -0.398 119.963 120.400 -0.064 0.000 2.117 165 D HA -0.154 4.487 4.640 0.002 0.000 0.197 165 D C 1.696 178.003 176.300 0.012 0.000 0.987 165 D CA 1.609 55.623 54.000 0.024 0.000 0.829 165 D CB -0.224 40.595 40.800 0.032 0.000 0.961 165 D HN 0.383 nan 8.370 nan 0.000 0.460 166 A N -0.108 122.699 122.820 -0.022 0.000 1.902 166 A HA -0.122 4.200 4.320 0.002 0.000 0.217 166 A C 2.577 180.103 177.584 -0.097 0.000 1.181 166 A CA 1.710 53.711 52.037 -0.060 0.000 0.623 166 A CB -0.861 18.118 19.000 -0.036 0.000 0.818 166 A HN 0.215 nan 8.150 nan 0.000 0.443 167 V N 0.172 120.076 119.914 -0.018 0.000 2.295 167 V HA -0.279 3.842 4.120 0.002 0.000 0.246 167 V C 2.429 178.543 176.094 0.035 0.000 1.049 167 V CA 2.139 64.485 62.300 0.076 0.000 1.024 167 V CB -0.685 31.202 31.823 0.106 0.000 0.648 167 V HN 0.582 nan 8.190 nan 0.000 0.447 168 I N -0.320 120.255 120.570 0.007 0.000 2.226 168 I HA -0.256 3.915 4.170 0.002 0.000 0.245 168 I C 2.712 178.630 176.117 -0.332 0.000 1.100 168 I CA 1.744 63.062 61.300 0.029 0.000 1.374 168 I CB -0.440 37.669 38.000 0.181 0.000 1.057 168 I HN 0.224 nan 8.210 nan 0.000 0.413 169 R N 1.377 121.518 120.500 -0.598 0.000 2.096 169 R HA -0.186 4.156 4.340 0.002 0.000 0.240 169 R C 2.265 178.114 176.300 -0.752 0.000 1.139 169 R CA 1.653 57.127 56.100 -1.043 0.000 0.952 169 R CB -0.229 29.703 30.300 -0.613 0.000 0.854 169 R HN 0.323 nan 8.270 nan 0.000 0.436 170 L N 0.489 121.302 121.223 -0.683 0.000 2.156 170 L HA -0.126 4.216 4.340 0.002 0.000 0.208 170 L C 2.407 178.675 176.870 -1.002 0.000 1.095 170 L CA 0.365 54.613 54.840 -0.986 0.000 0.770 170 L CB -0.457 40.784 42.059 -1.365 0.000 0.914 170 L HN 0.303 nan 8.230 nan 0.000 0.439 171 L N -0.501 120.217 121.223 -0.840 0.000 2.042 171 L HA -0.217 4.124 4.340 0.002 0.000 0.210 171 L C 2.688 179.445 176.870 -0.188 0.000 1.076 171 L CA 1.974 56.555 54.840 -0.433 0.000 0.749 171 L CB -0.645 41.450 42.059 0.061 0.000 0.893 171 L HN 0.116 nan 8.230 nan 0.000 0.432 172 S N -0.892 114.616 115.700 -0.320 0.000 2.368 172 S HA -0.215 4.257 4.470 0.002 0.000 0.225 172 S C 2.066 176.512 174.600 -0.256 0.000 1.030 172 S CA 1.457 59.383 58.200 -0.458 0.000 0.999 172 S CB -0.226 62.359 63.200 -1.026 0.000 0.844 172 S HN 0.546 nan 8.310 nan 0.000 0.459 173 K N 0.823 121.069 120.400 -0.257 0.000 2.009 173 K HA -0.082 4.239 4.320 0.002 0.000 0.210 173 K C 2.429 179.010 176.600 -0.032 0.000 1.049 173 K CA 1.333 57.567 56.287 -0.089 0.000 0.929 173 K CB -0.511 32.007 32.500 0.029 0.000 0.714 173 K HN 0.446 nan 8.250 nan 0.000 0.440 174 A N 1.133 123.938 122.820 -0.025 0.000 1.940 174 A HA -0.196 4.125 4.320 0.002 0.000 0.219 174 A C 2.466 180.009 177.584 -0.069 0.000 1.176 174 A CA 1.581 53.568 52.037 -0.083 0.000 0.631 174 A CB -0.985 17.967 19.000 -0.080 0.000 0.814 174 A HN 0.430 nan 8.150 nan 0.000 0.446 175 C N -0.981 118.295 119.300 -0.039 0.000 2.425 175 C HA -0.057 4.404 4.460 0.002 0.000 0.277 175 C C 2.739 177.735 174.990 0.009 0.000 1.280 175 C CA 1.081 60.107 59.018 0.012 0.000 1.744 175 C CB -1.271 26.548 27.740 0.132 0.000 1.989 175 C HN 0.590 nan 8.230 nan 0.000 0.491 176 R N 0.530 121.022 120.500 -0.012 0.000 2.276 176 R HA -0.003 4.339 4.340 0.002 0.000 0.203 176 R C 0.835 177.115 176.300 -0.034 0.000 1.017 176 R CA 0.558 56.647 56.100 -0.019 0.000 1.010 176 R CB -0.276 30.007 30.300 -0.029 0.000 0.900 176 R HN 0.470 nan 8.270 nan 0.000 0.469 177 N N 1.096 119.763 118.700 -0.055 0.000 2.776 177 N HA -0.142 4.599 4.740 0.002 0.000 0.250 177 N C -1.615 173.846 175.510 -0.083 0.000 1.112 177 N CA 0.753 53.755 53.050 -0.080 0.000 0.733 177 N CB -1.020 37.430 38.487 -0.062 0.000 1.097 177 N HN 0.180 nan 8.380 nan 0.000 0.558 178 D N 0.666 121.026 120.400 -0.067 0.000 2.256 178 D HA 0.311 4.952 4.640 0.002 0.000 0.250 178 D C -1.955 174.312 176.300 -0.053 0.000 1.093 178 D CA -0.908 53.065 54.000 -0.045 0.000 0.882 178 D CB 0.766 41.553 40.800 -0.021 0.000 1.185 178 D HN 0.223 nan 8.370 nan 0.000 0.437 179 P HA 0.152 nan 4.420 nan 0.000 0.275 179 P C -0.437 176.922 177.300 0.098 0.000 1.228 179 P CA -0.344 62.715 63.100 -0.067 0.000 0.786 179 P CB 0.470 32.144 31.700 -0.044 0.000 0.927 180 F N 0.608 120.512 119.950 -0.077 0.000 2.389 180 F HA 0.206 4.734 4.527 0.002 0.000 0.337 180 F C 1.728 177.501 175.800 -0.046 0.000 1.112 180 F CA -0.853 57.100 58.000 -0.077 0.000 1.192 180 F CB -0.151 38.805 39.000 -0.073 0.000 1.185 180 F HN 0.241 nan 8.300 nan 0.000 0.552 181 T N -1.649 112.991 114.554 0.144 0.000 2.828 181 T HA 0.142 4.494 4.350 0.002 0.000 0.290 181 T C 1.081 175.829 174.700 0.080 0.000 1.019 181 T CA -0.451 61.695 62.100 0.076 0.000 1.031 181 T CB 1.133 70.023 68.868 0.036 0.000 1.001 181 T HN 0.431 nan 8.240 nan 0.000 0.531 182 E N -0.048 120.186 120.200 0.057 0.000 2.110 182 E HA -0.125 4.227 4.350 0.002 0.000 0.193 182 E C 2.141 178.772 176.600 0.051 0.000 0.988 182 E CA 1.180 57.613 56.400 0.055 0.000 0.804 182 E CB -0.459 29.265 29.700 0.040 0.000 0.745 182 E HN 0.820 nan 8.360 nan 0.000 0.458 183 E N 0.584 120.806 120.200 0.037 0.000 2.110 183 E HA -0.235 4.116 4.350 0.002 0.000 0.193 183 E C 2.005 178.624 176.600 0.032 0.000 0.988 183 E CA 1.405 57.824 56.400 0.032 0.000 0.804 183 E CB -0.088 29.624 29.700 0.021 0.000 0.745 183 E HN 0.535 nan 8.360 nan 0.000 0.458 184 E N -0.347 119.862 120.200 0.015 0.000 2.051 184 E HA -0.164 4.187 4.350 0.002 0.000 0.192 184 E C 2.202 178.812 176.600 0.016 0.000 0.991 184 E CA 1.209 57.593 56.400 -0.026 0.000 0.799 184 E CB -0.062 29.568 29.700 -0.116 0.000 0.748 184 E HN 0.236 nan 8.360 nan 0.000 0.449 185 M N 0.307 119.950 119.600 0.072 0.000 2.175 185 M HA -0.108 4.373 4.480 0.002 0.000 0.264 185 M C 2.304 178.673 176.300 0.114 0.000 1.063 185 M CA 1.396 56.769 55.300 0.121 0.000 1.119 185 M CB -0.969 31.719 32.600 0.146 0.000 1.377 185 M HN 0.109 nan 8.290 nan 0.000 0.415 186 T N 1.283 115.890 114.554 0.089 0.000 2.674 186 T HA -0.088 4.263 4.350 0.002 0.000 0.265 186 T C 1.909 176.674 174.700 0.108 0.000 1.039 186 T CA 1.773 63.925 62.100 0.086 0.000 1.150 186 T CB -0.362 68.542 68.868 0.060 0.000 0.864 186 T HN 0.485 nan 8.240 nan 0.000 0.427 187 A N 1.919 124.802 122.820 0.105 0.000 1.908 187 A HA -0.080 4.242 4.320 0.002 0.000 0.218 187 A C 2.221 179.933 177.584 0.212 0.000 1.181 187 A CA 1.433 53.561 52.037 0.152 0.000 0.627 187 A CB -0.605 18.466 19.000 0.117 0.000 0.818 187 A HN 0.343 nan 8.150 nan 0.000 0.445 188 M N -0.550 119.161 119.600 0.185 0.000 2.632 188 M HA -0.056 4.425 4.480 0.002 0.000 0.256 188 M C 0.527 177.060 176.300 0.388 0.000 1.080 188 M CA 1.141 56.615 55.300 0.291 0.000 1.084 188 M CB -1.338 31.392 32.600 0.217 0.000 1.439 188 M HN 0.533 nan 8.290 nan 0.000 0.509 189 N N -0.824 118.030 118.700 0.256 0.000 2.143 189 N HA 0.257 4.998 4.740 0.002 0.000 0.222 189 N C -0.379 175.210 175.510 0.131 0.000 1.264 189 N CA -0.172 53.005 53.050 0.211 0.000 0.897 189 N CB 0.886 39.487 38.487 0.191 0.000 1.092 189 N HN 0.162 nan 8.380 nan 0.000 0.516 190 L N 1.157 122.471 121.223 0.151 0.000 2.514 190 L HA 0.016 4.358 4.340 0.002 0.000 0.280 190 L C 0.413 177.328 176.870 0.075 0.000 1.223 190 L CA 0.135 55.035 54.840 0.099 0.000 0.864 190 L CB 0.193 42.303 42.059 0.086 0.000 1.118 190 L HN 0.167 nan 8.230 nan 0.000 0.494 191 D N 1.766 122.176 120.400 0.017 0.000 2.425 191 D HA 0.042 4.683 4.640 0.002 0.000 0.247 191 D C 1.026 177.317 176.300 -0.016 0.000 1.147 191 D CA 0.170 54.169 54.000 -0.002 0.000 0.879 191 D CB 0.852 41.644 40.800 -0.012 0.000 1.179 191 D HN 0.335 nan 8.370 nan 0.000 0.456 192 R N 2.777 123.275 120.500 -0.003 0.000 2.112 192 R HA -0.010 4.332 4.340 0.002 0.000 0.216 192 R C 1.846 178.117 176.300 -0.049 0.000 1.080 192 R CA 0.589 56.702 56.100 0.021 0.000 0.996 192 R CB -0.044 30.269 30.300 0.021 0.000 0.902 192 R HN 0.485 nan 8.270 nan 0.000 0.449 193 K N 1.143 121.509 120.400 -0.056 0.000 2.439 193 K HA -0.019 4.303 4.320 0.002 0.000 0.197 193 K C 1.158 177.681 176.600 -0.129 0.000 1.041 193 K CA 1.638 57.889 56.287 -0.061 0.000 0.970 193 K CB 0.095 32.583 32.500 -0.021 0.000 0.773 193 K HN 0.085 nan 8.250 nan 0.000 0.479 194 T N -2.237 112.225 114.554 -0.153 0.000 3.054 194 T HA 0.205 4.556 4.350 0.002 0.000 0.255 194 T C 1.517 176.052 174.700 -0.275 0.000 1.035 194 T CA -0.460 61.496 62.100 -0.240 0.000 0.941 194 T CB -0.095 68.678 68.868 -0.159 0.000 1.026 194 T HN 0.204 nan 8.240 nan 0.000 0.533 195 I N 1.628 122.051 120.570 -0.246 0.000 2.614 195 I HA 0.070 4.241 4.170 0.002 0.000 0.258 195 I C -0.209 175.747 176.117 -0.269 0.000 1.189 195 I CA 0.744 61.880 61.300 -0.273 0.000 1.462 195 I CB 0.359 38.142 38.000 -0.361 0.000 1.092 195 I HN 0.088 nan 8.210 nan 0.000 0.442 196 V N 3.120 122.857 119.914 -0.296 0.000 2.311 196 V HA 0.309 4.430 4.120 0.002 0.000 0.275 196 V C -2.293 173.523 176.094 -0.464 0.000 1.022 196 V CA -1.650 60.479 62.300 -0.285 0.000 0.830 196 V CB 0.511 32.224 31.823 -0.184 0.000 1.012 196 V HN 0.062 nan 8.190 nan 0.000 0.452 197 P HA 0.161 nan 4.420 nan 0.000 0.267 197 P C -0.584 176.557 177.300 -0.265 0.000 1.209 197 P CA 0.141 63.039 63.100 -0.336 0.000 0.763 197 P CB 0.157 31.752 31.700 -0.175 0.000 0.816 198 Y N 1.397 121.638 120.300 -0.099 0.000 2.314 198 Y HA 0.178 4.729 4.550 0.002 0.000 0.334 198 Y C 1.235 177.097 175.900 -0.065 0.000 1.266 198 Y CA -0.945 57.102 58.100 -0.089 0.000 1.391 198 Y CB 0.378 38.792 38.460 -0.077 0.000 1.306 198 Y HN 0.116 nan 8.280 nan 0.000 0.558 199 L N 1.411 122.693 121.223 0.098 0.000 2.395 199 L HA 0.184 4.525 4.340 0.002 0.000 0.269 199 L C 0.198 177.139 176.870 0.119 0.000 1.133 199 L CA -0.496 54.370 54.840 0.043 0.000 0.812 199 L CB 0.651 42.651 42.059 -0.099 0.000 1.125 199 L HN 0.530 nan 8.230 nan 0.000 0.452 200 E N 1.623 121.890 120.200 0.111 0.000 2.331 200 E HA 0.069 4.420 4.350 0.002 0.000 0.272 200 E C 0.012 176.694 176.600 0.135 0.000 1.036 200 E CA -0.548 55.919 56.400 0.112 0.000 0.864 200 E CB 0.800 30.547 29.700 0.079 0.000 1.035 200 E HN 0.731 nan 8.360 nan 0.000 0.408 201 N N 0.814 119.583 118.700 0.115 0.000 2.714 201 N HA -0.257 4.484 4.740 0.002 0.000 0.252 201 N C -0.894 174.694 175.510 0.129 0.000 1.014 201 N CA 0.715 53.821 53.050 0.094 0.000 0.735 201 N CB -1.399 37.126 38.487 0.062 0.000 0.924 201 N HN 0.610 nan 8.380 nan 0.000 0.540 202 Y N 0.579 120.896 120.300 0.028 0.000 2.320 202 Y HA 0.391 4.943 4.550 0.002 0.000 0.334 202 Y C 1.731 177.652 175.900 0.035 0.000 1.055 202 Y CA 0.374 58.499 58.100 0.041 0.000 1.143 202 Y CB 0.955 39.453 38.460 0.063 0.000 1.193 202 Y HN 0.187 nan 8.280 nan 0.000 0.477 203 T N 3.636 117.919 114.554 -0.451 0.000 3.480 203 T HA 0.313 4.664 4.350 0.002 0.000 0.229 203 T C -0.128 174.306 174.700 -0.444 0.000 0.944 203 T CA 0.133 62.048 62.100 -0.307 0.000 1.388 203 T CB 0.061 68.816 68.868 -0.188 0.000 1.180 203 T HN 0.516 nan 8.240 nan 0.000 0.414 204 I N 0.720 120.955 120.570 -0.559 0.000 2.722 204 I HA 0.641 4.813 4.170 0.002 0.000 0.292 204 I C -0.942 174.955 176.117 -0.367 0.000 1.267 204 I CA -0.601 60.475 61.300 -0.372 0.000 1.036 204 I CB 1.874 39.819 38.000 -0.093 0.000 1.281 204 I HN 0.682 nan 8.210 nan 0.000 0.423 205 G N 5.335 114.042 108.800 -0.156 0.000 2.921 205 G HA2 0.499 4.460 3.960 0.002 0.000 0.291 205 G HA3 0.499 4.460 3.960 0.002 0.000 0.291 205 G C -2.668 172.254 174.900 0.037 0.000 1.370 205 G CA -0.680 44.420 45.100 -0.002 0.000 0.847 205 G HN 0.344 nan 8.290 nan 0.000 0.532 206 P HA 0.002 nan 4.420 nan 0.000 0.226 206 P C 0.918 178.234 177.300 0.026 0.000 1.153 206 P CA 0.867 63.969 63.100 0.002 0.000 0.777 206 P CB 0.383 32.091 31.700 0.014 0.000 0.794 207 E N 0.265 120.520 120.200 0.092 0.000 2.171 207 E HA -0.131 4.220 4.350 0.002 0.000 0.197 207 E C 1.651 178.284 176.600 0.055 0.000 0.997 207 E CA 1.471 57.923 56.400 0.086 0.000 0.810 207 E CB -0.791 28.965 29.700 0.093 0.000 0.738 207 E HN 0.289 nan 8.360 nan 0.000 0.467 208 V N -1.628 118.295 119.914 0.014 0.000 3.271 208 V HA 0.163 4.285 4.120 0.002 0.000 0.327 208 V C -0.207 175.773 176.094 -0.190 0.000 1.389 208 V CA -0.507 61.741 62.300 -0.086 0.000 1.156 208 V CB -0.231 31.480 31.823 -0.187 0.000 1.103 208 V HN -0.147 nan 8.190 nan 0.000 0.453 209 D N 2.267 122.544 120.400 -0.204 0.000 2.525 209 D HA 0.069 4.710 4.640 0.002 0.000 0.235 209 D C 1.068 177.019 176.300 -0.581 0.000 1.137 209 D CA 1.188 54.924 54.000 -0.441 0.000 0.868 209 D CB -0.065 40.462 40.800 -0.455 0.000 1.180 209 D HN 0.611 nan 8.370 nan 0.000 0.465 210 H N 0.780 119.616 119.070 -0.390 0.000 3.237 210 H HA -0.187 4.370 4.556 0.002 0.000 0.231 210 H C 0.343 175.376 175.328 -0.490 0.000 1.148 210 H CA 0.972 56.672 56.048 -0.580 0.000 1.155 210 H CB -1.280 27.780 29.762 -1.170 0.000 1.210 210 H HN 0.589 nan 8.280 nan 0.000 0.317 211 Q N -0.005 119.641 119.800 -0.257 0.000 2.140 211 Q HA 0.403 4.744 4.340 0.002 0.000 0.227 211 Q C 0.259 176.181 176.000 -0.130 0.000 0.798 211 Q CA 0.105 55.827 55.803 -0.135 0.000 0.987 211 Q CB 1.614 30.308 28.738 -0.073 0.000 1.161 211 Q HN 0.322 nan 8.270 nan 0.000 0.480 212 I N 1.222 121.690 120.570 -0.171 0.000 2.418 212 I HA 0.257 4.429 4.170 0.002 0.000 0.287 212 I C -0.281 175.782 176.117 -0.091 0.000 1.008 212 I CA -1.043 60.171 61.300 -0.144 0.000 1.104 212 I CB 2.118 39.976 38.000 -0.237 0.000 1.264 212 I HN -0.230 nan 8.210 nan 0.000 0.438 213 V N 6.894 126.781 119.914 -0.045 0.000 2.585 213 V HA 0.152 4.273 4.120 0.002 0.000 0.296 213 V C 0.296 176.372 176.094 -0.029 0.000 1.035 213 V CA 0.019 62.301 62.300 -0.030 0.000 1.084 213 V CB 0.572 32.390 31.823 -0.009 0.000 0.953 213 V HN 0.655 nan 8.190 nan 0.000 0.483 214 K N 2.828 123.209 120.400 -0.032 0.000 2.371 214 K HA 0.627 4.948 4.320 0.002 0.000 0.251 214 K C 0.841 177.430 176.600 -0.019 0.000 0.934 214 K CA -0.350 55.920 56.287 -0.028 0.000 0.798 214 K CB 2.129 34.604 32.500 -0.041 0.000 1.204 214 K HN 0.608 nan 8.250 nan 0.000 0.427 215 A N 1.648 124.460 122.820 -0.013 0.000 1.972 215 A HA -0.178 4.144 4.320 0.002 0.000 0.219 215 A C 1.213 178.791 177.584 -0.010 0.000 1.169 215 A CA 2.071 54.102 52.037 -0.009 0.000 0.635 215 A CB -0.408 18.588 19.000 -0.007 0.000 0.810 215 A HN 0.846 nan 8.150 nan 0.000 0.446 216 D N -1.046 119.346 120.400 -0.013 0.000 2.339 216 D HA 0.149 4.791 4.640 0.002 0.000 0.217 216 D C -0.039 176.254 176.300 -0.012 0.000 1.050 216 D CA 0.104 54.097 54.000 -0.012 0.000 0.856 216 D CB -0.254 40.538 40.800 -0.013 0.000 0.922 216 D HN 0.129 nan 8.370 nan 0.000 0.518 217 V N 0.963 120.868 119.914 -0.015 0.000 2.407 217 V HA 0.632 4.753 4.120 0.002 0.000 0.291 217 V C 0.508 176.597 176.094 -0.010 0.000 1.018 217 V CA -1.553 60.739 62.300 -0.013 0.000 0.842 217 V CB 1.034 32.844 31.823 -0.022 0.000 0.996 217 V HN 0.305 nan 8.190 nan 0.000 0.426 218 A N 3.759 126.576 122.820 -0.005 0.000 2.561 218 A HA 0.647 4.969 4.320 0.002 0.000 0.234 218 A C 0.920 178.501 177.584 -0.004 0.000 1.055 218 A CA 1.061 53.096 52.037 -0.004 0.000 0.756 218 A CB -0.240 18.759 19.000 -0.002 0.000 0.986 218 A HN 2.190 nan 8.150 nan 0.000 0.505 219 G N -0.297 108.501 108.800 -0.004 0.000 2.354 219 G HA2 0.641 4.603 3.960 0.002 0.000 0.582 219 G HA3 0.641 4.603 3.960 0.002 0.000 0.582 219 G C -0.009 174.890 174.900 -0.000 0.000 1.316 219 G CA 0.207 45.305 45.100 -0.003 0.000 0.995 219 G HN 2.768 nan 8.290 nan 0.000 0.573 220 G N -1.691 107.111 108.800 0.004 0.000 2.404 220 G HA2 0.731 4.692 3.960 0.002 0.000 0.253 220 G HA3 0.731 4.692 3.960 0.002 0.000 0.253 220 G C 0.013 174.924 174.900 0.019 0.000 1.253 220 G CA 1.099 46.205 45.100 0.010 0.000 0.917 220 G HN 2.130 nan 8.290 nan 0.000 0.480 228 S N 1.909 117.589 115.700 -0.034 0.000 2.488 228 S HA 0.810 5.282 4.470 0.002 0.000 0.278 228 S C 0.090 174.659 174.600 -0.052 0.000 1.259 228 S CA 0.545 58.724 58.200 -0.034 0.000 1.061 228 S CB -0.150 63.036 63.200 -0.023 0.000 0.910 228 S HN 2.406 nan 8.310 nan 0.000 0.491 229 A N 3.716 126.497 122.820 -0.065 0.000 2.593 229 A HA 0.886 5.207 4.320 0.002 0.000 0.290 229 A C -0.429 177.093 177.584 -0.105 0.000 1.126 229 A CA -0.441 51.533 52.037 -0.105 0.000 0.695 229 A CB 1.446 20.352 19.000 -0.157 0.000 1.290 229 A HN 1.385 nan 8.150 nan 0.000 0.414 230 S N -1.387 114.228 115.700 -0.142 0.000 2.671 230 S HA 0.795 5.266 4.470 0.002 0.000 0.277 230 S C -1.557 172.933 174.600 -0.184 0.000 1.165 230 S CA -0.649 57.497 58.200 -0.091 0.000 0.822 230 S CB 0.770 63.977 63.200 0.012 0.000 1.150 230 S HN 0.876 nan 8.310 nan 0.000 0.479 231 W N 0.284 121.566 121.300 -0.030 0.000 2.570 231 W HA 0.776 5.437 4.660 0.001 0.000 0.337 231 W C -0.029 176.477 176.519 -0.022 0.000 1.067 231 W CA -0.236 57.092 57.345 -0.029 0.000 1.229 231 W CB 2.242 31.639 29.460 -0.105 0.000 1.355 231 W HN 1.069 nan 8.180 nan 0.000 0.555 232 A N 3.122 126.138 122.820 0.327 0.000 2.547 232 A HA 0.656 4.977 4.320 0.002 0.000 0.297 232 A C -1.521 176.152 177.584 0.148 0.000 1.056 232 A CA -0.832 51.245 52.037 0.066 0.000 0.688 232 A CB 0.635 19.655 19.000 0.034 0.000 1.282 232 A HN 0.562 nan 8.150 nan 0.000 0.400 233 F N 0.786 120.704 119.950 -0.055 0.000 2.429 233 F HA 0.548 5.077 4.527 0.003 0.000 0.348 233 F C -0.302 175.330 175.800 -0.281 0.000 1.109 233 F CA 0.057 58.068 58.000 0.018 0.000 1.232 233 F CB 0.983 40.000 39.000 0.028 0.000 1.157 233 F HN 0.463 nan 8.300 nan 0.000 0.564 234 F N 0.308 120.528 119.950 0.450 0.000 2.529 234 F HA 0.362 4.891 4.527 0.003 0.000 0.320 234 F C 0.174 176.056 175.800 0.136 0.000 1.118 234 F CA -0.937 57.220 58.000 0.262 0.000 0.915 234 F CB 2.110 41.348 39.000 0.396 0.000 1.161 234 F HN 0.307 nan 8.300 nan 0.000 0.445 235 T N -0.745 113.864 114.554 0.093 0.000 2.929 235 T HA 0.744 5.095 4.350 0.002 0.000 0.284 235 T C -1.026 173.521 174.700 -0.255 0.000 1.014 235 T CA -0.563 61.569 62.100 0.053 0.000 1.051 235 T CB 1.069 69.980 68.868 0.072 0.000 1.028 235 T HN 0.272 nan 8.240 nan 0.000 0.485 236 F N 1.840 121.830 119.950 0.068 0.000 2.553 236 F HA 0.442 4.971 4.527 0.003 0.000 0.335 236 F C 0.974 176.779 175.800 0.008 0.000 1.148 236 F CA -0.840 57.159 58.000 -0.002 0.000 0.963 236 F CB 1.794 40.748 39.000 -0.076 0.000 1.217 236 F HN 0.899 nan 8.300 nan 0.000 0.441 237 S N 2.820 118.581 115.700 0.101 0.000 2.580 237 S HA 0.191 4.662 4.470 0.002 0.000 0.266 237 S C -1.928 172.709 174.600 0.062 0.000 1.354 237 S CA -0.839 57.397 58.200 0.060 0.000 1.008 237 S CB 1.038 64.246 63.200 0.014 0.000 0.898 237 S HN 0.370 nan 8.310 nan 0.000 0.555 238 P HA -0.112 nan 4.420 nan 0.000 0.216 238 P C 1.373 178.671 177.300 -0.004 0.000 1.150 238 P CA 1.371 64.479 63.100 0.014 0.000 0.843 238 P CB 0.067 31.764 31.700 -0.005 0.000 0.787 239 K N -0.556 119.842 120.400 -0.003 0.000 2.062 239 K HA -0.055 4.266 4.320 0.002 0.000 0.205 239 K C 2.027 178.633 176.600 0.010 0.000 1.051 239 K CA 1.201 57.483 56.287 -0.008 0.000 0.941 239 K CB -0.565 31.925 32.500 -0.017 0.000 0.719 239 K HN -0.061 nan 8.250 nan 0.000 0.440 240 A N 1.141 123.983 122.820 0.037 0.000 1.908 240 A HA -0.195 4.127 4.320 0.002 0.000 0.218 240 A C 2.085 179.702 177.584 0.055 0.000 1.181 240 A CA 1.565 53.683 52.037 0.135 0.000 0.627 240 A CB -0.435 18.679 19.000 0.189 0.000 0.818 240 A HN 0.256 nan 8.150 nan 0.000 0.445 241 M N 0.747 120.319 119.600 -0.047 0.000 2.086 241 M HA -0.137 4.345 4.480 0.002 0.000 0.261 241 M C 2.522 178.710 176.300 -0.186 0.000 1.067 241 M CA 2.170 57.340 55.300 -0.217 0.000 1.116 241 M CB -1.704 30.743 32.600 -0.255 0.000 1.348 241 M HN 0.676 nan 8.290 nan 0.000 0.407 242 S N -0.281 115.359 115.700 -0.099 0.000 2.402 242 S HA -0.108 4.363 4.470 0.002 0.000 0.229 242 S C 1.712 176.275 174.600 -0.063 0.000 1.021 242 S CA 1.095 59.249 58.200 -0.078 0.000 0.974 242 S CB -0.549 62.623 63.200 -0.046 0.000 0.800 242 S HN 0.548 nan 8.310 nan 0.000 0.484 243 E N 1.311 121.497 120.200 -0.024 0.000 2.106 243 E HA 0.019 4.371 4.350 0.002 0.000 0.192 243 E C 2.073 178.648 176.600 -0.042 0.000 0.984 243 E CA 1.053 57.471 56.400 0.029 0.000 0.806 243 E CB -0.355 29.429 29.700 0.141 0.000 0.750 243 E HN 0.496 nan 8.360 nan 0.000 0.458 244 L N 1.082 122.180 121.223 -0.207 0.000 2.046 244 L HA -0.190 4.151 4.340 0.002 0.000 0.208 244 L C 2.674 179.393 176.870 -0.252 0.000 1.077 244 L CA 1.204 55.786 54.840 -0.430 0.000 0.747 244 L CB -0.341 41.312 42.059 -0.677 0.000 0.896 244 L HN 0.058 nan 8.230 nan 0.000 0.432 245 K N 0.268 120.548 120.400 -0.200 0.000 2.057 245 K HA -0.262 4.059 4.320 0.002 0.000 0.207 245 K C 1.770 178.322 176.600 -0.080 0.000 1.049 245 K CA 2.037 58.245 56.287 -0.132 0.000 0.931 245 K CB -0.068 32.364 32.500 -0.113 0.000 0.714 245 K HN 0.203 nan 8.250 nan 0.000 0.440 246 D N 0.033 120.393 120.400 -0.067 0.000 2.104 246 D HA -0.153 4.489 4.640 0.002 0.000 0.194 246 D C 1.688 177.969 176.300 -0.032 0.000 0.994 246 D CA 1.670 55.648 54.000 -0.036 0.000 0.830 246 D CB -0.071 40.715 40.800 -0.023 0.000 0.959 246 D HN 0.308 nan 8.370 nan 0.000 0.452 247 A N 0.486 123.280 122.820 -0.044 0.000 1.902 247 A HA 0.020 4.342 4.320 0.002 0.000 0.217 247 A C 2.413 179.977 177.584 -0.034 0.000 1.181 247 A CA 2.398 54.417 52.037 -0.031 0.000 0.623 247 A CB -1.196 17.780 19.000 -0.041 0.000 0.818 247 A HN 0.355 nan 8.150 nan 0.000 0.443 248 A N -1.057 121.729 122.820 -0.056 0.000 1.877 248 A HA -0.101 4.220 4.320 0.002 0.000 0.216 248 A C 2.312 179.880 177.584 -0.027 0.000 1.186 248 A CA 2.341 54.351 52.037 -0.045 0.000 0.620 248 A CB -1.395 17.568 19.000 -0.062 0.000 0.822 248 A HN 0.425 nan 8.150 nan 0.000 0.443 249 T N 0.042 114.584 114.554 -0.020 0.000 2.759 249 T HA -0.141 4.210 4.350 0.002 0.000 0.269 249 T C 1.804 176.505 174.700 0.001 0.000 1.042 249 T CA 1.807 63.907 62.100 0.001 0.000 1.140 249 T CB -0.228 68.645 68.868 0.008 0.000 0.864 249 T HN 0.542 nan 8.240 nan 0.000 0.455 250 K N 0.912 121.309 120.400 -0.005 0.000 2.362 250 K HA -0.024 4.298 4.320 0.002 0.000 0.200 250 K C 1.504 178.101 176.600 -0.004 0.000 1.046 250 K CA 1.206 57.492 56.287 -0.002 0.000 0.952 250 K CB 0.096 32.595 32.500 -0.002 0.000 0.753 250 K HN 0.444 nan 8.250 nan 0.000 0.466 251 T N -1.844 112.705 114.554 -0.009 0.000 3.380 251 T HA 0.323 4.674 4.350 0.002 0.000 0.289 251 T C 0.188 174.877 174.700 -0.019 0.000 1.012 251 T CA -0.549 61.544 62.100 -0.013 0.000 0.944 251 T CB -0.143 68.717 68.868 -0.013 0.000 1.172 251 T HN -0.118 nan 8.240 nan 0.000 0.502 252 L N 1.574 122.788 121.223 -0.016 0.000 2.452 252 L HA 0.377 4.718 4.340 0.002 0.000 0.267 252 L C 0.294 177.150 176.870 -0.023 0.000 1.188 252 L CA -0.659 54.166 54.840 -0.024 0.000 0.821 252 L CB 0.269 42.316 42.059 -0.020 0.000 1.102 252 L HN 0.207 nan 8.230 nan 0.000 0.470 253 D N 0.808 121.190 120.400 -0.030 0.000 2.400 253 D HA 0.065 4.707 4.640 0.002 0.000 0.238 253 D C 0.777 177.063 176.300 -0.023 0.000 1.157 253 D CA 0.289 54.274 54.000 -0.026 0.000 0.889 253 D CB 1.202 41.986 40.800 -0.028 0.000 1.199 253 D HN 0.616 nan 8.370 nan 0.000 0.436 254 A N 1.316 124.127 122.820 -0.016 0.000 2.019 254 A HA -0.162 4.160 4.320 0.002 0.000 0.219 254 A C 1.940 179.515 177.584 -0.016 0.000 1.164 254 A CA 1.801 53.831 52.037 -0.012 0.000 0.644 254 A CB -0.509 18.487 19.000 -0.007 0.000 0.805 254 A HN 0.513 nan 8.150 nan 0.000 0.449 255 S N -1.508 114.179 115.700 -0.021 0.000 2.561 255 S HA 0.049 4.520 4.470 0.002 0.000 0.225 255 S C 0.521 175.093 174.600 -0.047 0.000 0.977 255 S CA 0.817 59.002 58.200 -0.025 0.000 0.926 255 S CB -0.381 62.807 63.200 -0.020 0.000 0.769 255 S HN 0.284 nan 8.310 nan 0.000 0.533 256 T N 2.843 117.362 114.554 -0.058 0.000 2.842 256 T HA 0.377 4.729 4.350 0.002 0.000 0.308 256 T C 0.535 175.177 174.700 -0.096 0.000 1.041 256 T CA -0.829 61.207 62.100 -0.107 0.000 0.964 256 T CB 1.586 70.391 68.868 -0.105 0.000 0.972 256 T HN 0.070 nan 8.240 nan 0.000 0.460 257 K N 2.119 122.446 120.400 -0.121 0.000 2.103 257 K HA 0.090 4.411 4.320 0.002 0.000 0.204 257 K C 0.445 177.107 176.600 0.104 0.000 1.052 257 K CA 1.106 57.398 56.287 0.008 0.000 0.945 257 K CB 0.017 32.586 32.500 0.114 0.000 0.722 257 K HN 0.711 nan 8.250 nan 0.000 0.443 258 F N -1.940 118.007 119.950 -0.005 0.000 2.693 258 F HA 0.464 4.993 4.527 0.002 0.000 0.309 258 F C -0.850 174.942 175.800 -0.012 0.000 1.129 258 F CA -1.938 56.056 58.000 -0.010 0.000 0.948 258 F CB 0.867 39.863 39.000 -0.008 0.000 1.315 258 F HN -0.243 nan 8.300 nan 0.000 0.447 259 V N -0.645 119.382 119.914 0.189 0.000 3.126 259 V HA 0.943 5.064 4.120 0.002 0.000 0.314 259 V C -0.319 175.910 176.094 0.226 0.000 1.138 259 V CA -0.374 61.990 62.300 0.107 0.000 1.034 259 V CB 1.049 32.870 31.823 -0.004 0.000 1.075 259 V HN 1.415 nan 8.190 nan 0.000 0.442 260 S N -0.273 115.512 115.700 0.143 0.000 2.722 260 S HA 0.407 4.879 4.470 0.002 0.000 0.292 260 S C 0.938 175.543 174.600 0.008 0.000 1.135 260 S CA 0.256 58.520 58.200 0.106 0.000 1.003 260 S CB 1.168 64.445 63.200 0.128 0.000 1.067 260 S HN 0.923 nan 8.310 nan 0.000 0.546 261 T N 1.145 115.681 114.554 -0.030 0.000 2.665 261 T HA -0.174 4.177 4.350 0.002 0.000 0.268 261 T C 1.396 175.965 174.700 -0.218 0.000 1.035 261 T CA 1.916 63.923 62.100 -0.155 0.000 1.151 261 T CB -0.692 68.082 68.868 -0.156 0.000 0.862 261 T HN 0.794 nan 8.240 nan 0.000 0.438 262 D N 0.850 121.225 120.400 -0.041 0.000 2.117 262 D HA -0.139 4.503 4.640 0.002 0.000 0.197 262 D C 1.693 178.052 176.300 0.100 0.000 0.987 262 D CA 1.093 55.156 54.000 0.105 0.000 0.829 262 D CB -0.186 40.795 40.800 0.302 0.000 0.961 262 D HN 0.239 nan 8.370 nan 0.000 0.460 263 D N 0.454 120.880 120.400 0.043 0.000 2.116 263 D HA -0.167 4.475 4.640 0.002 0.000 0.193 263 D C 1.972 178.241 176.300 -0.052 0.000 0.998 263 D CA 1.557 55.549 54.000 -0.013 0.000 0.836 263 D CB -0.484 40.299 40.800 -0.028 0.000 0.951 263 D HN 0.285 nan 8.370 nan 0.000 0.449 264 A N 0.448 123.213 122.820 -0.092 0.000 1.898 264 A HA -0.120 4.202 4.320 0.002 0.000 0.216 264 A C 2.155 179.653 177.584 -0.143 0.000 1.181 264 A CA 0.993 52.953 52.037 -0.129 0.000 0.620 264 A CB -0.657 18.233 19.000 -0.183 0.000 0.819 264 A HN 0.236 nan 8.150 nan 0.000 0.442 265 L N 0.013 121.093 121.223 -0.239 0.000 2.056 265 L HA -0.072 4.270 4.340 0.002 0.000 0.207 265 L C 2.503 179.443 176.870 0.116 0.000 1.078 265 L CA 2.519 57.197 54.840 -0.271 0.000 0.749 265 L CB -0.781 40.845 42.059 -0.722 0.000 0.901 265 L HN 0.292 nan 8.230 nan 0.000 0.433 266 S N 0.014 115.869 115.700 0.258 0.000 2.370 266 S HA -0.211 4.261 4.470 0.002 0.000 0.226 266 S C 2.088 176.763 174.600 0.124 0.000 1.033 266 S CA 1.270 59.659 58.200 0.315 0.000 1.011 266 S CB -0.701 62.584 63.200 0.141 0.000 0.852 266 S HN 0.675 nan 8.310 nan 0.000 0.457 267 A N 0.671 123.502 122.820 0.018 0.000 1.930 267 A HA -0.026 4.295 4.320 0.002 0.000 0.217 267 A C 1.902 179.580 177.584 0.156 0.000 1.175 267 A CA 1.265 53.323 52.037 0.035 0.000 0.627 267 A CB -0.765 18.220 19.000 -0.025 0.000 0.815 267 A HN 0.505 nan 8.150 nan 0.000 0.443 268 F N 0.521 120.477 119.950 0.009 0.000 2.186 268 F HA -0.073 4.456 4.527 0.002 0.000 0.299 268 F C 1.851 177.780 175.800 0.216 0.000 1.090 268 F CA 1.314 59.333 58.000 0.032 0.000 1.307 268 F CB -0.150 38.777 39.000 -0.120 0.000 1.019 268 F HN 0.173 nan 8.300 nan 0.000 0.489 269 I N -1.337 119.411 120.570 0.296 0.000 2.202 269 I HA -0.283 3.889 4.170 0.002 0.000 0.242 269 I C 2.200 178.466 176.117 0.248 0.000 1.091 269 I CA 1.098 62.587 61.300 0.314 0.000 1.368 269 I CB -0.685 37.583 38.000 0.447 0.000 1.058 269 I HN 0.333 nan 8.210 nan 0.000 0.410 270 W N 2.426 123.807 121.300 0.135 0.000 2.355 270 W HA -0.225 4.436 4.660 0.002 0.000 0.309 270 W C 2.585 179.098 176.519 -0.010 0.000 1.206 270 W CA 1.581 59.005 57.345 0.131 0.000 1.284 270 W CB -0.464 29.090 29.460 0.156 0.000 1.145 270 W HN 0.011 nan 8.180 nan 0.000 0.502 271 K N -0.193 120.232 120.400 0.043 0.000 2.026 271 K HA -0.166 4.155 4.320 0.002 0.000 0.208 271 K C 2.232 178.740 176.600 -0.155 0.000 1.048 271 K CA 2.175 58.377 56.287 -0.143 0.000 0.929 271 K CB -0.415 32.005 32.500 -0.133 0.000 0.713 271 K HN -0.037 nan 8.250 nan 0.000 0.439 272 S N 0.498 116.065 115.700 -0.222 0.000 2.368 272 S HA -0.124 4.348 4.470 0.002 0.000 0.225 272 S C 2.010 176.469 174.600 -0.235 0.000 1.030 272 S CA 1.119 59.161 58.200 -0.263 0.000 0.999 272 S CB -0.260 62.742 63.200 -0.330 0.000 0.844 272 S HN 0.524 nan 8.310 nan 0.000 0.459 273 A N 1.487 124.200 122.820 -0.178 0.000 1.877 273 A HA -0.091 4.230 4.320 0.002 0.000 0.216 273 A C 2.348 179.890 177.584 -0.071 0.000 1.186 273 A CA 1.951 53.908 52.037 -0.132 0.000 0.620 273 A CB -0.977 18.003 19.000 -0.034 0.000 0.822 273 A HN 0.447 nan 8.150 nan 0.000 0.443 274 S N -0.904 114.779 115.700 -0.027 0.000 2.368 274 S HA -0.171 4.300 4.470 0.002 0.000 0.225 274 S C 2.077 176.630 174.600 -0.078 0.000 1.030 274 S CA 1.400 59.572 58.200 -0.047 0.000 0.999 274 S CB -0.349 62.777 63.200 -0.123 0.000 0.844 274 S HN 0.664 nan 8.310 nan 0.000 0.459 275 R N 1.199 121.641 120.500 -0.098 0.000 2.080 275 R HA -0.122 4.219 4.340 0.002 0.000 0.236 275 R C 2.340 178.595 176.300 -0.076 0.000 1.137 275 R CA 1.972 58.021 56.100 -0.084 0.000 0.943 275 R CB -0.517 29.734 30.300 -0.082 0.000 0.846 275 R HN 0.434 nan 8.270 nan 0.000 0.431 276 V N -1.379 118.475 119.914 -0.100 0.000 2.548 276 V HA -0.064 4.058 4.120 0.002 0.000 0.249 276 V C 2.038 178.087 176.094 -0.076 0.000 1.055 276 V CA 1.466 63.710 62.300 -0.094 0.000 1.065 276 V CB -0.640 31.101 31.823 -0.136 0.000 0.681 276 V HN 0.255 nan 8.190 nan 0.000 0.462 277 R N 0.041 120.498 120.500 -0.072 0.000 2.193 277 R HA 0.113 4.455 4.340 0.002 0.000 0.229 277 R C 2.255 178.530 176.300 -0.041 0.000 1.110 277 R CA 1.505 57.574 56.100 -0.053 0.000 0.988 277 R CB -0.535 29.742 30.300 -0.039 0.000 0.871 277 R HN 0.493 nan 8.270 nan 0.000 0.458 278 L N 0.794 121.991 121.223 -0.043 0.000 2.187 278 L HA -0.173 4.168 4.340 0.002 0.000 0.213 278 L C 1.786 178.637 176.870 -0.031 0.000 1.100 278 L CA 0.933 55.751 54.840 -0.036 0.000 0.765 278 L CB -0.247 41.789 42.059 -0.038 0.000 0.904 278 L HN 0.111 nan 8.230 nan 0.000 0.437 279 E N 0.464 120.643 120.200 -0.034 0.000 2.409 279 E HA -0.168 4.184 4.350 0.002 0.000 0.198 279 E C 1.714 178.298 176.600 -0.027 0.000 1.024 279 E CA 0.763 57.145 56.400 -0.029 0.000 0.861 279 E CB 0.021 29.702 29.700 -0.032 0.000 0.788 279 E HN 0.656 nan 8.360 nan 0.000 0.521 280 R N -0.489 119.993 120.500 -0.028 0.000 2.556 280 R HA 0.282 4.624 4.340 0.002 0.000 0.276 280 R C 0.972 177.260 176.300 -0.021 0.000 0.931 280 R CA 0.030 56.115 56.100 -0.025 0.000 1.061 280 R CB 0.076 30.358 30.300 -0.029 0.000 1.432 280 R HN 0.073 nan 8.270 nan 0.000 0.547 281 I N -2.413 118.144 120.570 -0.021 0.000 3.191 281 I HA 0.525 4.696 4.170 0.002 0.000 0.313 281 I C -1.239 174.868 176.117 -0.016 0.000 1.193 281 I CA -1.375 59.915 61.300 -0.016 0.000 0.968 281 I CB 2.073 40.065 38.000 -0.013 0.000 1.262 281 I HN -0.216 nan 8.210 nan 0.000 0.456 282 D N 2.078 122.470 120.400 -0.013 0.000 2.362 282 D HA 0.121 4.762 4.640 0.002 0.000 0.242 282 D C 1.051 177.341 176.300 -0.016 0.000 1.132 282 D CA 0.352 54.344 54.000 -0.014 0.000 0.907 282 D CB 2.042 42.836 40.800 -0.011 0.000 1.195 282 D HN 0.919 nan 8.370 nan 0.000 0.429 283 G N 0.467 109.255 108.800 -0.020 0.000 2.498 283 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 283 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 283 G C 1.416 176.303 174.900 -0.022 0.000 1.119 283 G CA 0.845 45.929 45.100 -0.027 0.000 0.766 283 G HN 0.471 nan 8.290 nan 0.000 0.552 284 S N 0.078 115.770 115.700 -0.014 0.000 2.561 284 S HA 0.490 4.962 4.470 0.002 0.000 0.225 284 S C 1.364 175.965 174.600 0.001 0.000 0.977 284 S CA 0.447 58.642 58.200 -0.008 0.000 0.926 284 S CB -0.044 63.153 63.200 -0.006 0.000 0.769 284 S HN 0.583 nan 8.310 nan 0.000 0.533 285 A N 3.391 126.213 122.820 0.002 0.000 2.548 285 A HA 0.469 4.790 4.320 0.002 0.000 0.247 285 A C -2.354 175.247 177.584 0.028 0.000 1.067 285 A CA -1.108 50.936 52.037 0.013 0.000 0.757 285 A CB -0.399 18.606 19.000 0.010 0.000 0.996 285 A HN 0.337 nan 8.150 nan 0.000 0.504 286 P HA 0.268 nan 4.420 nan 0.000 0.269 286 P C -0.138 177.221 177.300 0.098 0.000 1.209 286 P CA 0.179 63.318 63.100 0.066 0.000 0.776 286 P CB 0.892 32.628 31.700 0.060 0.000 0.876 287 T N 0.748 115.402 114.554 0.165 0.000 2.921 287 T HA 0.327 4.678 4.350 0.002 0.000 0.297 287 T C -1.504 173.413 174.700 0.361 0.000 1.013 287 T CA -0.639 61.622 62.100 0.269 0.000 0.990 287 T CB 0.647 69.738 68.868 0.372 0.000 1.023 287 T HN 0.377 nan 8.240 nan 0.000 0.447 288 E N 3.995 124.324 120.200 0.215 0.000 2.176 288 E HA 0.480 4.832 4.350 0.002 0.000 0.267 288 E C -1.465 175.055 176.600 -0.133 0.000 0.893 288 E CA -0.782 55.679 56.400 0.102 0.000 0.761 288 E CB 1.011 30.721 29.700 0.016 0.000 1.133 288 E HN 0.557 nan 8.360 nan 0.000 0.409 289 F N 4.531 124.142 119.950 -0.565 0.000 2.410 289 F HA 0.364 4.892 4.527 0.002 0.000 0.349 289 F C -0.825 174.764 175.800 -0.351 0.000 1.117 289 F CA -0.532 56.961 58.000 -0.846 0.000 1.104 289 F CB 0.648 38.641 39.000 -1.678 0.000 1.122 289 F HN 0.453 nan 8.300 nan 0.000 0.483 290 C N 6.920 125.947 119.300 -0.456 0.000 2.281 290 C HA 0.528 4.989 4.460 0.002 0.000 0.323 290 C C -0.067 174.708 174.990 -0.359 0.000 1.270 290 C CA -0.911 57.910 59.018 -0.328 0.000 1.559 290 C CB 0.448 28.057 27.740 -0.219 0.000 2.239 290 C HN 0.795 nan 8.230 nan 0.000 0.488 291 R N 2.279 122.689 120.500 -0.149 0.000 2.437 291 R HA 0.626 4.968 4.340 0.002 0.000 0.310 291 R C -0.164 176.091 176.300 -0.076 0.000 0.955 291 R CA -0.150 55.943 56.100 -0.011 0.000 0.851 291 R CB 1.201 31.657 30.300 0.260 0.000 1.161 291 R HN 0.881 nan 8.270 nan 0.000 0.446 292 A N 3.715 126.502 122.820 -0.055 0.000 2.450 292 A HA 0.389 4.710 4.320 0.002 0.000 0.255 292 A C -0.523 177.091 177.584 0.050 0.000 1.096 292 A CA -0.197 51.844 52.037 0.007 0.000 0.778 292 A CB 0.717 19.761 19.000 0.074 0.000 1.031 292 A HN 0.459 nan 8.150 nan 0.000 0.494 293 V N 3.204 123.150 119.914 0.052 0.000 2.577 293 V HA 0.213 4.334 4.120 0.002 0.000 0.303 293 V C -0.454 175.690 176.094 0.083 0.000 1.042 293 V CA -0.838 61.503 62.300 0.069 0.000 0.872 293 V CB 1.877 33.728 31.823 0.047 0.000 0.998 293 V HN 0.987 nan 8.190 nan 0.000 0.423 294 D N 3.661 124.119 120.400 0.098 0.000 2.401 294 D HA 0.271 4.912 4.640 0.002 0.000 0.254 294 D C 0.824 177.169 176.300 0.075 0.000 1.192 294 D CA 0.444 54.500 54.000 0.094 0.000 0.885 294 D CB 1.843 42.702 40.800 0.098 0.000 1.147 294 D HN 0.684 nan 8.370 nan 0.000 0.478 295 A N 4.801 127.663 122.820 0.069 0.000 2.275 295 A HA 0.043 4.365 4.320 0.002 0.000 0.212 295 A C 2.042 179.648 177.584 0.036 0.000 1.201 295 A CA 0.108 52.173 52.037 0.048 0.000 0.843 295 A CB -0.030 18.994 19.000 0.040 0.000 0.873 295 A HN 0.628 nan 8.150 nan 0.000 0.492 296 R N 0.365 120.897 120.500 0.053 0.000 2.083 296 R HA -0.134 4.207 4.340 0.002 0.000 0.237 296 R C -0.788 175.523 176.300 0.019 0.000 1.137 296 R CA 2.078 58.200 56.100 0.037 0.000 0.951 296 R CB -1.454 28.890 30.300 0.073 0.000 0.851 296 R HN 0.370 nan 8.270 nan 0.000 0.434 297 P HA -0.131 nan 4.420 nan 0.000 0.215 297 P C 0.907 178.217 177.300 0.016 0.000 1.157 297 P CA 1.761 64.877 63.100 0.027 0.000 0.868 297 P CB -0.018 31.707 31.700 0.042 0.000 0.788 298 A N -1.334 121.497 122.820 0.018 0.000 1.972 298 A HA -0.163 4.159 4.320 0.002 0.000 0.219 298 A C 2.122 179.701 177.584 -0.008 0.000 1.169 298 A CA 1.760 53.803 52.037 0.010 0.000 0.635 298 A CB -1.325 17.684 19.000 0.015 0.000 0.810 298 A HN 0.112 nan 8.150 nan 0.000 0.446 299 M N -1.151 118.437 119.600 -0.020 0.000 2.556 299 M HA 0.239 4.720 4.480 0.002 0.000 0.245 299 M C 1.183 177.449 176.300 -0.057 0.000 1.128 299 M CA 0.590 55.861 55.300 -0.049 0.000 1.069 299 M CB -0.217 32.341 32.600 -0.070 0.000 1.469 299 M HN 0.754 nan 8.290 nan 0.000 0.494 300 G N 0.536 109.314 108.800 -0.037 0.000 2.198 300 G HA2 -0.171 3.791 3.960 0.002 0.000 0.257 300 G HA3 -0.171 3.791 3.960 0.002 0.000 0.257 300 G C -0.182 174.686 174.900 -0.052 0.000 1.042 300 G CA 0.246 45.324 45.100 -0.036 0.000 0.791 300 G HN 0.378 nan 8.290 nan 0.000 0.502 301 V N 0.389 120.268 119.914 -0.058 0.000 2.532 301 V HA 0.684 4.805 4.120 0.002 0.000 0.295 301 V C 1.266 177.351 176.094 -0.015 0.000 1.041 301 V CA 0.047 62.295 62.300 -0.085 0.000 0.926 301 V CB 1.740 33.454 31.823 -0.181 0.000 0.992 301 V HN 0.706 nan 8.190 nan 0.000 0.457 302 S N 2.950 118.653 115.700 0.005 0.000 2.558 302 S HA -0.066 4.406 4.470 0.002 0.000 0.291 302 S C 1.315 175.966 174.600 0.084 0.000 1.306 302 S CA 0.205 58.432 58.200 0.046 0.000 1.056 302 S CB -0.041 63.195 63.200 0.059 0.000 0.836 302 S HN 0.857 nan 8.310 nan 0.000 0.504 303 N N 3.572 122.311 118.700 0.065 0.000 2.443 303 N HA -0.054 4.688 4.740 0.002 0.000 0.184 303 N C 0.852 176.405 175.510 0.073 0.000 1.037 303 N CA 1.185 54.277 53.050 0.070 0.000 0.896 303 N CB -0.140 38.378 38.487 0.052 0.000 0.959 303 N HN 0.578 nan 8.380 nan 0.000 0.442 304 N N -0.703 118.040 118.700 0.072 0.000 2.398 304 N HA -0.089 4.653 4.740 0.002 0.000 0.188 304 N C -0.677 174.894 175.510 0.101 0.000 1.122 304 N CA -0.011 53.070 53.050 0.052 0.000 0.866 304 N CB -0.215 38.281 38.487 0.016 0.000 0.970 304 N HN 0.326 nan 8.380 nan 0.000 0.462 305 Y N 4.346 124.653 120.300 0.012 0.000 2.650 305 Y HA 0.099 4.650 4.550 0.002 0.000 0.331 305 Y C -1.472 174.445 175.900 0.028 0.000 1.165 305 Y CA -1.899 56.212 58.100 0.018 0.000 1.473 305 Y CB 0.917 39.376 38.460 -0.000 0.000 1.224 305 Y HN 0.044 nan 8.280 nan 0.000 0.533 306 P HA 0.122 nan 4.420 nan 0.000 0.255 306 P C 0.573 177.590 177.300 -0.471 0.000 1.248 306 P CA 0.507 63.430 63.100 -0.295 0.000 0.807 306 P CB 0.346 32.063 31.700 0.029 0.000 1.150 307 G N 0.728 108.915 108.800 -1.021 0.000 2.666 307 G HA2 0.348 4.310 3.960 0.002 0.000 0.207 307 G HA3 0.348 4.310 3.960 0.002 0.000 0.207 307 G C -0.801 173.964 174.900 -0.224 0.000 1.481 307 G CA -0.290 44.423 45.100 -0.646 0.000 1.071 307 G HN 0.174 nan 8.290 nan 0.000 0.572 308 L N 0.544 121.744 121.223 -0.038 0.000 2.318 308 L HA 0.615 4.956 4.340 0.002 0.000 0.277 308 L C -1.509 175.442 176.870 0.136 0.000 1.008 308 L CA -0.625 54.252 54.840 0.061 0.000 0.846 308 L CB 0.931 43.026 42.059 0.060 0.000 1.220 308 L HN 0.332 nan 8.230 nan 0.000 0.423 309 L N 5.688 127.000 121.223 0.149 0.000 2.492 309 L HA 0.497 4.838 4.340 0.002 0.000 0.259 309 L C -0.960 175.975 176.870 0.107 0.000 1.229 309 L CA 0.231 55.154 54.840 0.139 0.000 0.903 309 L CB 0.960 43.128 42.059 0.182 0.000 1.114 309 L HN 0.789 nan 8.230 nan 0.000 0.494 310 Q N 2.105 121.963 119.800 0.095 0.000 2.456 310 Q HA 0.524 4.865 4.340 0.002 0.000 0.284 310 Q C -1.725 174.320 176.000 0.075 0.000 1.061 310 Q CA -0.518 55.342 55.803 0.094 0.000 0.799 310 Q CB 2.704 31.517 28.738 0.126 0.000 1.445 310 Q HN 0.565 nan 8.270 nan 0.000 0.411 311 N N 0.699 119.436 118.700 0.062 0.000 3.418 311 N HA 0.578 5.319 4.740 0.002 0.000 0.316 311 N C -1.551 173.959 175.510 0.000 0.000 1.601 311 N CA -0.296 52.782 53.050 0.047 0.000 0.805 311 N CB 1.866 40.382 38.487 0.048 0.000 1.873 311 N HN 0.628 nan 8.380 nan 0.000 0.615 312 M N 0.277 119.834 119.600 -0.071 0.000 2.644 312 M HA 0.371 4.852 4.480 0.002 0.000 0.304 312 M C -0.456 175.599 176.300 -0.408 0.000 1.215 312 M CA -0.811 54.323 55.300 -0.277 0.000 0.871 312 M CB 2.095 34.410 32.600 -0.475 0.000 1.740 312 M HN 0.679 nan 8.290 nan 0.000 0.464 313 T N -1.307 112.992 114.554 -0.424 0.000 2.888 313 T HA 0.712 5.063 4.350 0.002 0.000 0.284 313 T C -1.216 173.019 174.700 -0.775 0.000 1.017 313 T CA -0.542 61.305 62.100 -0.422 0.000 1.022 313 T CB 1.041 69.856 68.868 -0.089 0.000 1.013 313 T HN 0.470 nan 8.240 nan 0.000 0.465 314 Y N 0.086 120.094 120.300 -0.486 0.000 2.409 314 Y HA 0.559 5.111 4.550 0.002 0.000 0.343 314 Y C -0.185 175.252 175.900 -0.771 0.000 0.973 314 Y CA -0.976 56.819 58.100 -0.507 0.000 1.064 314 Y CB 2.139 40.291 38.460 -0.515 0.000 1.207 314 Y HN 0.837 nan 8.280 nan 0.000 0.452 315 H N 1.439 120.527 119.070 0.030 0.000 3.108 315 H HA 0.365 4.922 4.556 0.002 0.000 0.329 315 H C -1.156 174.302 175.328 0.218 0.000 0.978 315 H CA -0.927 55.190 56.048 0.115 0.000 1.413 315 H CB 0.932 30.744 29.762 0.083 0.000 1.670 315 H HN 0.551 nan 8.280 nan 0.000 0.512 316 N N 1.819 120.690 118.700 0.285 0.000 2.342 316 N HA 0.522 5.263 4.740 0.002 0.000 0.293 316 N C -0.671 174.990 175.510 0.251 0.000 1.026 316 N CA -0.240 52.960 53.050 0.251 0.000 0.857 316 N CB 2.650 41.213 38.487 0.127 0.000 1.256 316 N HN 0.530 nan 8.380 nan 0.000 0.484 317 S N 0.034 115.881 115.700 0.244 0.000 3.003 317 S HA 0.547 5.019 4.470 0.002 0.000 0.313 317 S C -1.295 173.352 174.600 0.077 0.000 1.230 317 S CA -0.418 57.850 58.200 0.113 0.000 0.977 317 S CB 0.741 63.946 63.200 0.009 0.000 1.340 317 S HN 0.586 nan 8.310 nan 0.000 0.608 318 T N 0.102 114.654 114.554 -0.003 0.000 2.924 318 T HA 0.573 4.924 4.350 0.002 0.000 0.291 318 T C 1.326 175.991 174.700 -0.058 0.000 1.045 318 T CA -0.822 61.275 62.100 -0.006 0.000 1.015 318 T CB 0.784 69.644 68.868 -0.013 0.000 1.103 318 T HN 0.387 nan 8.240 nan 0.000 0.496 319 I N 1.447 121.999 120.570 -0.030 0.000 2.194 319 I HA -0.111 4.061 4.170 0.002 0.000 0.246 319 I C 2.681 178.738 176.117 -0.101 0.000 1.093 319 I CA 2.274 63.539 61.300 -0.058 0.000 1.355 319 I CB -1.622 36.367 38.000 -0.019 0.000 1.046 319 I HN 0.988 nan 8.210 nan 0.000 0.413 320 G N -0.065 108.689 108.800 -0.076 0.000 2.408 320 G HA2 -0.250 3.712 3.960 0.002 0.000 0.217 320 G HA3 -0.250 3.712 3.960 0.002 0.000 0.217 320 G C 1.638 176.477 174.900 -0.102 0.000 1.150 320 G CA 0.670 45.724 45.100 -0.077 0.000 0.776 320 G HN 0.432 nan 8.290 nan 0.000 0.542 321 E N -0.091 120.042 120.200 -0.112 0.000 2.051 321 E HA -0.108 4.243 4.350 0.002 0.000 0.192 321 E C 2.488 178.964 176.600 -0.206 0.000 0.991 321 E CA 0.749 57.070 56.400 -0.131 0.000 0.799 321 E CB -0.065 29.567 29.700 -0.114 0.000 0.748 321 E HN 0.286 nan 8.360 nan 0.000 0.449 322 I N 1.079 121.461 120.570 -0.313 0.000 2.226 322 I HA -0.226 3.945 4.170 0.002 0.000 0.245 322 I C 2.499 178.418 176.117 -0.330 0.000 1.100 322 I CA 1.367 62.374 61.300 -0.488 0.000 1.374 322 I CB -1.592 35.864 38.000 -0.907 0.000 1.057 322 I HN 0.171 nan 8.210 nan 0.000 0.413 323 A N 1.086 123.765 122.820 -0.234 0.000 1.902 323 A HA -0.188 4.134 4.320 0.002 0.000 0.217 323 A C 2.045 179.560 177.584 -0.115 0.000 1.181 323 A CA 1.793 53.736 52.037 -0.155 0.000 0.623 323 A CB -0.541 18.392 19.000 -0.112 0.000 0.818 323 A HN 0.445 nan 8.150 nan 0.000 0.443 324 N N 0.170 118.805 118.700 -0.108 0.000 2.415 324 N HA 0.006 4.748 4.740 0.002 0.000 0.176 324 N C 0.694 176.162 175.510 -0.070 0.000 1.042 324 N CA 0.715 53.721 53.050 -0.073 0.000 0.902 324 N CB -0.079 38.371 38.487 -0.061 0.000 0.986 324 N HN 0.867 nan 8.380 nan 0.000 0.447 325 E N 1.069 121.211 120.200 -0.097 0.000 2.371 325 E HA 0.211 4.562 4.350 0.002 0.000 0.257 325 E C 0.041 176.601 176.600 -0.068 0.000 1.134 325 E CA -0.600 55.749 56.400 -0.085 0.000 0.919 325 E CB 0.692 30.326 29.700 -0.110 0.000 1.025 325 E HN 0.032 nan 8.360 nan 0.000 0.438 326 S N 1.409 117.079 115.700 -0.049 0.000 2.580 326 S HA -0.073 4.399 4.470 0.002 0.000 0.266 326 S C 0.991 175.569 174.600 -0.036 0.000 1.354 326 S CA -0.599 57.583 58.200 -0.030 0.000 1.008 326 S CB 0.824 64.010 63.200 -0.023 0.000 0.898 326 S HN 0.649 nan 8.310 nan 0.000 0.555 327 L N 2.365 123.580 121.223 -0.012 0.000 2.046 327 L HA 0.137 4.479 4.340 0.002 0.000 0.208 327 L C 2.413 179.263 176.870 -0.034 0.000 1.077 327 L CA 2.408 57.243 54.840 -0.009 0.000 0.747 327 L CB -1.468 40.600 42.059 0.015 0.000 0.896 327 L HN 0.986 nan 8.230 nan 0.000 0.432 328 G N -1.313 107.467 108.800 -0.033 0.000 2.422 328 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 328 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 328 G C 1.619 176.491 174.900 -0.047 0.000 1.146 328 G CA 0.739 45.816 45.100 -0.039 0.000 0.769 328 G HN 0.616 nan 8.290 nan 0.000 0.547 329 A N 0.507 123.297 122.820 -0.050 0.000 1.908 329 A HA -0.049 4.272 4.320 0.002 0.000 0.218 329 A C 2.549 180.088 177.584 -0.075 0.000 1.181 329 A CA 2.537 54.538 52.037 -0.059 0.000 0.627 329 A CB -0.948 18.013 19.000 -0.064 0.000 0.818 329 A HN 0.306 nan 8.150 nan 0.000 0.445 330 T N 0.213 114.710 114.554 -0.094 0.000 2.777 330 T HA 0.062 4.414 4.350 0.002 0.000 0.266 330 T C 2.223 176.872 174.700 -0.085 0.000 1.040 330 T CA 1.414 63.447 62.100 -0.113 0.000 1.141 330 T CB -0.452 68.331 68.868 -0.141 0.000 0.868 330 T HN 0.586 nan 8.240 nan 0.000 0.444 331 A N 1.551 124.322 122.820 -0.081 0.000 1.933 331 A HA -0.080 4.242 4.320 0.002 0.000 0.218 331 A C 2.590 180.115 177.584 -0.099 0.000 1.175 331 A CA 1.786 53.766 52.037 -0.096 0.000 0.628 331 A CB -0.846 18.110 19.000 -0.073 0.000 0.814 331 A HN 0.431 nan 8.150 nan 0.000 0.444 332 S N -0.302 115.352 115.700 -0.077 0.000 2.382 332 S HA -0.182 4.289 4.470 0.002 0.000 0.228 332 S C 2.028 176.599 174.600 -0.049 0.000 1.027 332 S CA 1.457 59.616 58.200 -0.069 0.000 0.991 332 S CB -0.320 62.849 63.200 -0.053 0.000 0.823 332 S HN 0.640 nan 8.310 nan 0.000 0.469 333 R N 0.830 121.309 120.500 -0.034 0.000 2.083 333 R HA -0.051 4.290 4.340 0.002 0.000 0.237 333 R C 2.251 178.538 176.300 -0.021 0.000 1.137 333 R CA 1.297 57.419 56.100 0.037 0.000 0.951 333 R CB -0.640 29.720 30.300 0.100 0.000 0.851 333 R HN 0.365 nan 8.270 nan 0.000 0.434 334 L N -0.010 121.062 121.223 -0.251 0.000 1.994 334 L HA -0.155 4.186 4.340 0.002 0.000 0.208 334 L C 2.676 179.497 176.870 -0.082 0.000 1.071 334 L CA 1.249 55.846 54.840 -0.406 0.000 0.745 334 L CB -0.434 41.352 42.059 -0.454 0.000 0.892 334 L HN 0.089 nan 8.230 nan 0.000 0.431 335 R N 0.997 121.445 120.500 -0.086 0.000 2.120 335 R HA -0.143 4.198 4.340 0.002 0.000 0.234 335 R C 2.453 178.725 176.300 -0.047 0.000 1.123 335 R CA 1.720 57.775 56.100 -0.076 0.000 0.975 335 R CB -0.788 29.424 30.300 -0.146 0.000 0.866 335 R HN 0.482 nan 8.270 nan 0.000 0.446 336 S N -0.220 115.471 115.700 -0.015 0.000 2.440 336 S HA -0.095 4.376 4.470 0.002 0.000 0.238 336 S C 1.169 175.795 174.600 0.043 0.000 1.010 336 S CA 1.143 59.349 58.200 0.009 0.000 0.972 336 S CB -0.179 63.040 63.200 0.033 0.000 0.774 336 S HN 0.334 nan 8.310 nan 0.000 0.501 337 E N 0.492 120.749 120.200 0.094 0.000 2.463 337 E HA 0.297 4.648 4.350 0.002 0.000 0.193 337 E C 0.866 177.500 176.600 0.057 0.000 1.041 337 E CA 0.023 56.472 56.400 0.081 0.000 0.879 337 E CB 0.189 29.951 29.700 0.103 0.000 0.997 337 E HN 0.593 nan 8.360 nan 0.000 0.478 338 L N 0.796 122.044 121.223 0.042 0.000 2.700 338 L HA 0.154 4.496 4.340 0.002 0.000 0.234 338 L C 0.457 177.345 176.870 0.030 0.000 1.156 338 L CA -0.318 54.545 54.840 0.038 0.000 0.946 338 L CB 0.070 42.153 42.059 0.039 0.000 1.216 338 L HN -0.116 nan 8.230 nan 0.000 0.493 339 D N 0.905 121.318 120.400 0.022 0.000 2.450 339 D HA 0.008 4.650 4.640 0.002 0.000 0.247 339 D C -1.448 174.869 176.300 0.028 0.000 1.162 339 D CA -1.186 52.827 54.000 0.022 0.000 0.879 339 D CB 1.313 42.123 40.800 0.017 0.000 1.163 339 D HN -0.103 nan 8.370 nan 0.000 0.472 340 P HA -0.196 nan 4.420 nan 0.000 0.216 340 P C 0.923 178.236 177.300 0.021 0.000 1.153 340 P CA 1.710 64.827 63.100 0.029 0.000 0.858 340 P CB 0.045 31.764 31.700 0.030 0.000 0.789 341 A N -0.835 121.997 122.820 0.019 0.000 1.933 341 A HA -0.175 4.146 4.320 0.002 0.000 0.218 341 A C 2.355 179.948 177.584 0.016 0.000 1.175 341 A CA 2.169 54.215 52.037 0.015 0.000 0.628 341 A CB -1.510 17.499 19.000 0.015 0.000 0.814 341 A HN 0.132 nan 8.150 nan 0.000 0.444 342 S N -0.332 115.380 115.700 0.021 0.000 2.355 342 S HA -0.163 4.309 4.470 0.002 0.000 0.222 342 S C 2.025 176.641 174.600 0.026 0.000 1.031 342 S CA 1.784 59.999 58.200 0.025 0.000 0.993 342 S CB -0.446 62.771 63.200 0.028 0.000 0.859 342 S HN 0.586 nan 8.310 nan 0.000 0.453 343 M N 0.962 120.578 119.600 0.026 0.000 2.089 343 M HA -0.211 4.270 4.480 0.002 0.000 0.257 343 M C 2.391 178.702 176.300 0.018 0.000 1.071 343 M CA 1.661 56.977 55.300 0.026 0.000 1.096 343 M CB -0.436 32.181 32.600 0.029 0.000 1.330 343 M HN 0.217 nan 8.290 nan 0.000 0.403 344 R N 0.265 120.771 120.500 0.010 0.000 2.062 344 R HA -0.223 4.118 4.340 0.002 0.000 0.231 344 R C 2.286 178.580 176.300 -0.009 0.000 1.136 344 R CA 2.065 58.163 56.100 -0.003 0.000 0.948 344 R CB -0.247 30.049 30.300 -0.007 0.000 0.845 344 R HN 0.290 nan 8.270 nan 0.000 0.430 345 Q N 0.643 120.442 119.800 -0.002 0.000 2.084 345 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 345 Q C 2.019 178.011 176.000 -0.013 0.000 0.978 345 Q CA 1.869 57.667 55.803 -0.009 0.000 0.844 345 Q CB -0.051 28.692 28.738 0.008 0.000 0.898 345 Q HN 0.314 nan 8.270 nan 0.000 0.426 346 R N -0.926 119.581 120.500 0.012 0.000 2.081 346 R HA -0.075 4.266 4.340 0.002 0.000 0.235 346 R C 2.309 178.621 176.300 0.019 0.000 1.131 346 R CA 1.797 57.913 56.100 0.028 0.000 0.960 346 R CB -0.441 29.893 30.300 0.057 0.000 0.856 346 R HN 0.307 nan 8.270 nan 0.000 0.436 347 T N 0.542 115.106 114.554 0.016 0.000 2.821 347 T HA -0.069 4.282 4.350 0.002 0.000 0.267 347 T C 1.752 176.452 174.700 -0.001 0.000 1.046 347 T CA 1.021 63.132 62.100 0.018 0.000 1.139 347 T CB -0.089 68.788 68.868 0.015 0.000 0.871 347 T HN 0.271 nan 8.240 nan 0.000 0.454 348 R N 0.607 121.089 120.500 -0.030 0.000 2.081 348 R HA -0.037 4.305 4.340 0.002 0.000 0.235 348 R C 2.887 179.127 176.300 -0.100 0.000 1.131 348 R CA 1.362 57.431 56.100 -0.051 0.000 0.960 348 R CB -0.750 29.509 30.300 -0.069 0.000 0.856 348 R HN 0.435 nan 8.270 nan 0.000 0.436 349 G N 1.481 110.174 108.800 -0.178 0.000 2.421 349 G HA2 -0.265 3.697 3.960 0.002 0.000 0.216 349 G HA3 -0.265 3.697 3.960 0.002 0.000 0.216 349 G C 1.351 176.184 174.900 -0.112 0.000 1.171 349 G CA 0.462 45.338 45.100 -0.373 0.000 0.775 349 G HN 0.180 nan 8.290 nan 0.000 0.543 350 L N 1.492 122.726 121.223 0.017 0.000 2.012 350 L HA 0.073 4.414 4.340 0.002 0.000 0.210 350 L C 3.067 180.025 176.870 0.146 0.000 1.073 350 L CA 2.381 57.281 54.840 0.101 0.000 0.748 350 L CB -0.816 41.294 42.059 0.085 0.000 0.891 350 L HN 0.241 nan 8.230 nan 0.000 0.431 351 A N -1.663 121.229 122.820 0.121 0.000 1.902 351 A HA -0.205 4.116 4.320 0.002 0.000 0.217 351 A C 2.253 179.974 177.584 0.227 0.000 1.181 351 A CA 2.343 54.495 52.037 0.193 0.000 0.623 351 A CB -1.233 17.884 19.000 0.194 0.000 0.818 351 A HN 0.547 nan 8.150 nan 0.000 0.443 352 T N -1.701 112.952 114.554 0.165 0.000 2.737 352 T HA -0.151 4.200 4.350 0.002 0.000 0.265 352 T C 1.783 176.542 174.700 0.099 0.000 1.038 352 T CA 1.548 63.677 62.100 0.048 0.000 1.144 352 T CB -0.463 68.379 68.868 -0.042 0.000 0.866 352 T HN 0.538 nan 8.240 nan 0.000 0.434 353 Y N 1.780 122.146 120.300 0.110 0.000 2.081 353 Y HA -0.180 4.372 4.550 0.002 0.000 0.280 353 Y C 2.091 178.026 175.900 0.058 0.000 1.163 353 Y CA 1.292 59.484 58.100 0.153 0.000 1.135 353 Y CB -0.559 38.013 38.460 0.187 0.000 0.970 353 Y HN 0.099 nan 8.280 nan 0.000 0.498 354 L N -0.945 120.388 121.223 0.182 0.000 2.012 354 L HA -0.306 4.036 4.340 0.002 0.000 0.210 354 L C 2.536 179.389 176.870 -0.029 0.000 1.073 354 L CA 1.898 56.785 54.840 0.078 0.000 0.748 354 L CB -0.842 41.294 42.059 0.129 0.000 0.891 354 L HN 0.329 nan 8.230 nan 0.000 0.431 355 H N 0.395 119.365 119.070 -0.167 0.000 2.353 355 H HA -0.165 4.393 4.556 0.002 0.000 0.298 355 H C 1.939 177.104 175.328 -0.272 0.000 1.103 355 H CA 1.929 57.796 56.048 -0.301 0.000 1.293 355 H CB 0.005 29.298 29.762 -0.782 0.000 1.372 355 H HN 0.244 nan 8.280 nan 0.000 0.501 356 N N 0.291 118.795 118.700 -0.327 0.000 2.494 356 N HA -0.056 4.685 4.740 0.002 0.000 0.182 356 N C -0.438 174.872 175.510 -0.332 0.000 1.076 356 N CA 0.397 53.235 53.050 -0.352 0.000 0.908 356 N CB 0.083 38.426 38.487 -0.240 0.000 0.967 356 N HN 0.365 nan 8.380 nan 0.000 0.449 357 N N 0.582 119.084 118.700 -0.329 0.000 2.518 357 N HA 0.199 4.940 4.740 0.002 0.000 0.254 357 N C -2.018 173.386 175.510 -0.176 0.000 0.979 357 N CA -1.204 51.675 53.050 -0.285 0.000 0.930 357 N CB 2.520 40.766 38.487 -0.402 0.000 1.152 357 N HN -0.092 nan 8.380 nan 0.000 0.505 358 P HA -0.100 nan 4.420 nan 0.000 0.218 358 P C 0.035 177.298 177.300 -0.060 0.000 1.148 358 P CA 1.253 64.298 63.100 -0.091 0.000 0.822 358 P CB 0.319 31.972 31.700 -0.078 0.000 0.784 359 D N -0.230 120.134 120.400 -0.060 0.000 2.428 359 D HA 0.083 4.724 4.640 0.002 0.000 0.221 359 D C 0.289 176.581 176.300 -0.014 0.000 1.123 359 D CA -0.219 53.763 54.000 -0.029 0.000 0.869 359 D CB 0.282 41.069 40.800 -0.022 0.000 1.032 359 D HN -0.030 nan 8.370 nan 0.000 0.506 360 K N 1.066 121.466 120.400 0.001 0.000 2.410 360 K HA 0.025 4.347 4.320 0.002 0.000 0.200 360 K C 1.667 178.294 176.600 0.044 0.000 1.023 360 K CA -0.006 56.300 56.287 0.032 0.000 1.149 360 K CB 0.376 32.891 32.500 0.025 0.000 0.859 360 K HN 0.281 nan 8.250 nan 0.000 0.514 361 S N 0.591 116.310 115.700 0.032 0.000 2.474 361 S HA -0.082 4.390 4.470 0.002 0.000 0.235 361 S C 1.350 175.973 174.600 0.038 0.000 0.997 361 S CA 0.772 58.989 58.200 0.029 0.000 0.949 361 S CB -0.119 63.094 63.200 0.021 0.000 0.766 361 S HN 0.260 nan 8.310 nan 0.000 0.517 362 N N 1.086 119.820 118.700 0.056 0.000 2.336 362 N HA 0.179 4.920 4.740 0.002 0.000 0.189 362 N C -0.360 175.180 175.510 0.050 0.000 1.113 362 N CA 0.163 53.244 53.050 0.052 0.000 0.858 362 N CB 0.468 38.993 38.487 0.063 0.000 0.970 362 N HN 0.304 nan 8.380 nan 0.000 0.471 363 V N 0.647 120.604 119.914 0.071 0.000 2.465 363 V HA 0.434 4.555 4.120 0.002 0.000 0.279 363 V C 0.261 176.378 176.094 0.037 0.000 1.045 363 V CA -0.458 61.879 62.300 0.061 0.000 0.938 363 V CB 1.437 33.334 31.823 0.123 0.000 0.986 363 V HN 0.029 nan 8.190 nan 0.000 0.467 364 S N 3.589 119.302 115.700 0.022 0.000 2.543 364 S HA 0.475 4.947 4.470 0.002 0.000 0.271 364 S C 0.284 174.914 174.600 0.049 0.000 1.148 364 S CA -0.689 57.529 58.200 0.029 0.000 0.914 364 S CB 1.549 64.762 63.200 0.021 0.000 1.096 364 S HN 0.578 nan 8.310 nan 0.000 0.471 365 L N 2.956 124.224 121.223 0.075 0.000 2.362 365 L HA 0.046 4.388 4.340 0.002 0.000 0.219 365 L C 1.583 178.570 176.870 0.195 0.000 1.134 365 L CA 1.470 56.400 54.840 0.151 0.000 0.807 365 L CB -0.420 41.705 42.059 0.108 0.000 0.927 365 L HN 0.898 nan 8.230 nan 0.000 0.447 366 T N -5.124 109.491 114.554 0.102 0.000 3.331 366 T HA 0.411 4.762 4.350 0.002 0.000 0.282 366 T C 1.277 175.997 174.700 0.034 0.000 1.010 366 T CA 0.217 62.367 62.100 0.084 0.000 0.928 366 T CB 0.785 69.678 68.868 0.042 0.000 1.154 366 T HN 0.108 nan 8.240 nan 0.000 0.516 367 A N 2.682 125.509 122.820 0.012 0.000 1.940 367 A HA -0.089 4.233 4.320 0.002 0.000 0.219 367 A C 1.886 179.458 177.584 -0.021 0.000 1.176 367 A CA 1.775 53.802 52.037 -0.017 0.000 0.631 367 A CB -0.431 18.540 19.000 -0.047 0.000 0.814 367 A HN 0.726 nan 8.150 nan 0.000 0.446 368 D N -1.471 118.915 120.400 -0.023 0.000 2.501 368 D HA 0.423 5.064 4.640 0.002 0.000 0.224 368 D C 0.159 176.460 176.300 0.003 0.000 1.202 368 D CA 0.300 54.296 54.000 -0.007 0.000 0.829 368 D CB -0.482 40.322 40.800 0.007 0.000 1.023 368 D HN 0.294 nan 8.370 nan 0.000 0.499 369 A N 0.694 123.514 122.820 0.001 0.000 2.350 369 A HA 0.258 4.579 4.320 0.002 0.000 0.293 369 A C -0.010 177.565 177.584 -0.015 0.000 1.231 369 A CA -0.483 51.548 52.037 -0.009 0.000 0.883 369 A CB 0.206 19.195 19.000 -0.018 0.000 1.133 369 A HN 0.153 nan 8.150 nan 0.000 0.533 370 D N 4.757 125.150 120.400 -0.012 0.000 2.343 370 D HA 0.157 4.798 4.640 0.002 0.000 0.255 370 D C -1.344 174.938 176.300 -0.030 0.000 1.187 370 D CA -1.673 52.319 54.000 -0.014 0.000 0.875 370 D CB 1.339 42.138 40.800 -0.002 0.000 1.136 370 D HN 0.257 nan 8.370 nan 0.000 0.469 371 P HA -0.138 nan 4.420 nan 0.000 0.220 371 P C 1.428 178.693 177.300 -0.059 0.000 1.148 371 P CA 0.594 63.659 63.100 -0.058 0.000 0.803 371 P CB 0.305 31.971 31.700 -0.057 0.000 0.782 372 S N -0.357 115.319 115.700 -0.040 0.000 2.383 372 S HA -0.114 4.357 4.470 0.002 0.000 0.229 372 S C 1.644 176.228 174.600 -0.026 0.000 1.030 372 S CA 2.270 60.449 58.200 -0.035 0.000 1.002 372 S CB -0.838 62.348 63.200 -0.023 0.000 0.829 372 S HN 0.392 nan 8.310 nan 0.000 0.467 373 T N -2.433 112.115 114.554 -0.010 0.000 3.004 373 T HA 0.411 4.762 4.350 0.002 0.000 0.266 373 T C 0.566 175.296 174.700 0.049 0.000 0.986 373 T CA -0.333 61.782 62.100 0.025 0.000 0.902 373 T CB 0.367 69.261 68.868 0.043 0.000 1.118 373 T HN 0.122 nan 8.240 nan 0.000 0.522 374 S N 0.926 116.619 115.700 -0.013 0.000 2.681 374 S HA 0.713 5.185 4.470 0.002 0.000 0.270 374 S C -0.430 174.071 174.600 -0.166 0.000 1.209 374 S CA -0.578 57.580 58.200 -0.071 0.000 0.988 374 S CB 1.477 64.618 63.200 -0.099 0.000 1.006 374 S HN 0.259 nan 8.310 nan 0.000 0.558 375 V N 1.946 121.640 119.914 -0.367 0.000 2.577 375 V HA 0.408 4.529 4.120 0.002 0.000 0.303 375 V C -0.914 174.745 176.094 -0.725 0.000 1.042 375 V CA -0.372 61.594 62.300 -0.557 0.000 0.872 375 V CB 1.484 32.848 31.823 -0.765 0.000 0.998 375 V HN 0.795 nan 8.190 nan 0.000 0.423 376 M N 6.318 125.600 119.600 -0.531 0.000 2.027 376 M HA 0.497 4.978 4.480 0.002 0.000 0.329 376 M C -1.139 174.866 176.300 -0.491 0.000 0.971 376 M CA -0.446 54.576 55.300 -0.463 0.000 0.933 376 M CB 1.468 33.911 32.600 -0.261 0.000 1.392 376 M HN 0.473 nan 8.290 nan 0.000 0.394 377 L N 2.223 123.083 121.223 -0.605 0.000 2.322 377 L HA 0.641 4.982 4.340 0.002 0.000 0.281 377 L C -0.693 175.950 176.870 -0.377 0.000 1.014 377 L CA 0.284 54.808 54.840 -0.526 0.000 0.815 377 L CB 1.928 43.665 42.059 -0.538 0.000 1.247 377 L HN 0.462 nan 8.230 nan 0.000 0.421 378 S N 2.956 118.423 115.700 -0.388 0.000 2.594 378 S HA 0.367 4.839 4.470 0.002 0.000 0.322 378 S C -0.448 174.022 174.600 -0.217 0.000 1.085 378 S CA -0.406 57.697 58.200 -0.161 0.000 1.116 378 S CB 1.008 64.251 63.200 0.071 0.000 0.979 378 S HN 0.722 nan 8.310 nan 0.000 0.465 379 S N 3.095 118.732 115.700 -0.106 0.000 2.474 379 S HA 0.275 4.746 4.470 0.002 0.000 0.276 379 S C -0.154 174.660 174.600 0.357 0.000 1.227 379 S CA -0.446 57.769 58.200 0.025 0.000 1.050 379 S CB 0.024 63.318 63.200 0.156 0.000 0.939 379 S HN 0.780 nan 8.310 nan 0.000 0.490 380 W N 3.753 125.172 121.300 0.198 0.000 3.223 380 W HA 0.384 5.045 4.660 0.002 0.000 0.389 380 W C 1.704 178.281 176.519 0.095 0.000 1.118 380 W CA -0.736 56.684 57.345 0.125 0.000 1.902 380 W CB -1.499 28.012 29.460 0.084 0.000 1.094 380 W HN 0.892 nan 8.180 nan 0.000 0.666 381 A N 1.522 124.525 122.820 0.305 0.000 1.940 381 A HA -0.235 4.086 4.320 0.002 0.000 0.219 381 A C 2.079 179.701 177.584 0.063 0.000 1.176 381 A CA 2.129 54.208 52.037 0.069 0.000 0.631 381 A CB -0.469 18.539 19.000 0.013 0.000 0.814 381 A HN 0.388 nan 8.150 nan 0.000 0.446 382 K N 0.247 120.729 120.400 0.137 0.000 2.487 382 K HA 0.163 4.485 4.320 0.002 0.000 0.192 382 K C 0.528 177.180 176.600 0.087 0.000 1.027 382 K CA 0.540 56.888 56.287 0.102 0.000 1.054 382 K CB -0.760 31.811 32.500 0.120 0.000 0.824 382 K HN 0.399 nan 8.250 nan 0.000 0.510 383 V N -1.279 118.695 119.914 0.100 0.000 3.133 383 V HA 0.395 4.517 4.120 0.002 0.000 0.305 383 V C 0.974 177.094 176.094 0.044 0.000 1.084 383 V CA -0.025 62.316 62.300 0.068 0.000 1.089 383 V CB 1.374 33.218 31.823 0.034 0.000 1.073 383 V HN 0.162 nan 8.190 nan 0.000 0.477 384 G N 1.041 109.853 108.800 0.020 0.000 3.371 384 G HA2 0.197 4.159 3.960 0.002 0.000 0.248 384 G HA3 0.197 4.159 3.960 0.002 0.000 0.248 384 G C 0.825 175.409 174.900 -0.526 0.000 1.161 384 G CA -0.094 44.947 45.100 -0.099 0.000 0.796 384 G HN 0.731 nan 8.290 nan 0.000 0.539 385 L N -1.311 119.682 121.223 -0.384 0.000 2.187 385 L HA -0.050 4.291 4.340 0.002 0.000 0.213 385 L C 2.327 178.852 176.870 -0.576 0.000 1.100 385 L CA 0.814 55.313 54.840 -0.568 0.000 0.765 385 L CB -0.249 41.680 42.059 -0.218 0.000 0.904 385 L HN 0.353 nan 8.230 nan 0.000 0.437 386 W N -0.014 121.044 121.300 -0.402 0.000 2.468 386 W HA -0.194 4.467 4.660 0.002 0.000 0.262 386 W C 1.990 178.331 176.519 -0.296 0.000 1.241 386 W CA 0.961 58.130 57.345 -0.294 0.000 1.232 386 W CB -0.220 29.110 29.460 -0.218 0.000 1.124 386 W HN 0.138 nan 8.180 nan 0.000 0.597 387 D N -2.278 117.950 120.400 -0.286 0.000 2.350 387 D HA -0.024 4.617 4.640 0.002 0.000 0.213 387 D C -0.366 175.893 176.300 -0.070 0.000 1.031 387 D CA 0.294 54.193 54.000 -0.168 0.000 0.861 387 D CB -0.003 40.721 40.800 -0.127 0.000 0.926 387 D HN -0.137 nan 8.370 nan 0.000 0.520 388 Y N 0.303 120.581 120.300 -0.038 0.000 2.320 388 Y HA 0.283 4.834 4.550 0.002 0.000 0.334 388 Y C 0.942 176.798 175.900 -0.073 0.000 1.055 388 Y CA -1.628 56.336 58.100 -0.228 0.000 1.143 388 Y CB 1.075 39.202 38.460 -0.556 0.000 1.193 388 Y HN -0.090 nan 8.280 nan 0.000 0.477 389 D N -0.665 119.750 120.400 0.026 0.000 2.479 389 D HA 0.079 4.720 4.640 0.002 0.000 0.216 389 D C 0.000 176.403 176.300 0.171 0.000 1.110 389 D CA -0.220 53.883 54.000 0.173 0.000 0.841 389 D CB -0.238 40.636 40.800 0.123 0.000 1.040 389 D HN 0.341 nan 8.370 nan 0.000 0.505 390 F N 0.575 120.583 119.950 0.096 0.000 3.093 390 F HA -0.158 4.371 4.527 0.002 0.000 0.283 390 F C 1.673 177.492 175.800 0.033 0.000 0.848 390 F CA 0.682 58.724 58.000 0.071 0.000 1.059 390 F CB -1.895 37.201 39.000 0.159 0.000 1.191 390 F HN 0.321 nan 8.300 nan 0.000 0.514 391 G N -0.104 108.757 108.800 0.103 0.000 2.203 391 G HA2 -0.341 3.620 3.960 0.002 0.000 0.263 391 G HA3 -0.341 3.620 3.960 0.002 0.000 0.263 391 G C 0.795 175.728 174.900 0.056 0.000 1.012 391 G CA 0.442 45.580 45.100 0.062 0.000 0.749 391 G HN 0.584 nan 8.290 nan 0.000 0.512 392 L N -0.316 120.935 121.223 0.046 0.000 2.509 392 L HA 0.340 4.682 4.340 0.002 0.000 0.222 392 L C 2.291 179.136 176.870 -0.041 0.000 1.123 392 L CA 0.674 55.505 54.840 -0.015 0.000 0.856 392 L CB -0.176 41.819 42.059 -0.108 0.000 0.985 392 L HN 0.919 nan 8.230 nan 0.000 0.456 393 G N 0.622 109.413 108.800 -0.016 0.000 2.160 393 G HA2 -0.283 3.678 3.960 0.002 0.000 0.251 393 G HA3 -0.283 3.678 3.960 0.002 0.000 0.251 393 G C 0.621 175.515 174.900 -0.011 0.000 1.008 393 G CA 0.397 45.490 45.100 -0.011 0.000 0.724 393 G HN 0.369 nan 8.290 nan 0.000 0.514 394 L N -0.325 120.893 121.223 -0.009 0.000 2.693 394 L HA 0.505 4.847 4.340 0.002 0.000 0.235 394 L C 1.679 178.630 176.870 0.136 0.000 1.127 394 L CA 0.397 55.257 54.840 0.034 0.000 0.914 394 L CB -0.051 42.000 42.059 -0.014 0.000 1.193 394 L HN 1.090 nan 8.230 nan 0.000 0.502 395 G N 0.687 109.569 108.800 0.136 0.000 2.627 395 G HA2 -0.169 3.793 3.960 0.002 0.000 0.214 395 G HA3 -0.169 3.793 3.960 0.002 0.000 0.214 395 G C -0.673 174.398 174.900 0.285 0.000 1.331 395 G CA -0.867 44.334 45.100 0.169 0.000 0.891 395 G HN -0.050 nan 8.290 nan 0.000 0.539 396 K N 0.850 121.383 120.400 0.221 0.000 2.126 396 K HA 0.516 4.837 4.320 0.002 0.000 0.257 396 K C -2.192 174.456 176.600 0.079 0.000 1.007 396 K CA -1.729 54.684 56.287 0.209 0.000 0.928 396 K CB 0.161 32.748 32.500 0.144 0.000 1.013 396 K HN 0.308 nan 8.250 nan 0.000 0.473 397 P HA -0.041 nan 4.420 nan 0.000 0.264 397 P C 0.503 177.593 177.300 -0.351 0.000 1.183 397 P CA 0.398 63.053 63.100 -0.741 0.000 0.763 397 P CB 0.468 31.678 31.700 -0.817 0.000 0.807 398 E N 1.186 121.178 120.200 -0.346 0.000 2.158 398 E HA -0.055 4.296 4.350 0.002 0.000 0.191 398 E C 0.231 176.647 176.600 -0.308 0.000 0.982 398 E CA 0.809 57.112 56.400 -0.161 0.000 0.823 398 E CB 0.370 30.013 29.700 -0.095 0.000 0.766 398 E HN 0.424 nan 8.360 nan 0.000 0.468 399 T N -1.146 113.026 114.554 -0.636 0.000 2.821 399 T HA 0.458 4.809 4.350 0.002 0.000 0.306 399 T C -1.968 172.145 174.700 -0.978 0.000 1.313 399 T CA -0.758 60.847 62.100 -0.825 0.000 1.012 399 T CB 1.857 70.251 68.868 -0.790 0.000 1.298 399 T HN -0.173 nan 8.240 nan 0.000 0.502 400 V N 4.450 123.763 119.914 -1.002 0.000 2.462 400 V HA 0.682 4.803 4.120 0.002 0.000 0.288 400 V C -0.729 175.061 176.094 -0.507 0.000 1.020 400 V CA -0.859 60.968 62.300 -0.789 0.000 0.857 400 V CB 1.426 32.634 31.823 -1.025 0.000 1.013 400 V HN 0.703 nan 8.190 nan 0.000 0.431 401 R N 2.803 122.983 120.500 -0.534 0.000 2.744 401 R HA 0.545 4.886 4.340 0.002 0.000 0.279 401 R C -0.518 175.589 176.300 -0.322 0.000 0.977 401 R CA -0.902 54.891 56.100 -0.511 0.000 0.906 401 R CB 2.564 32.349 30.300 -0.859 0.000 1.197 401 R HN 0.612 nan 8.270 nan 0.000 0.463 402 R N 2.692 123.183 120.500 -0.016 0.000 2.389 402 R HA 0.265 4.606 4.340 0.002 0.000 0.295 402 R C -2.167 174.130 176.300 -0.005 0.000 1.075 402 R CA -1.514 54.601 56.100 0.024 0.000 1.005 402 R CB 0.607 30.895 30.300 -0.019 0.000 0.987 402 R HN 0.225 nan 8.270 nan 0.000 0.452 403 P HA -0.050 nan 4.420 nan 0.000 0.267 403 P C -0.085 177.213 177.300 -0.004 0.000 1.200 403 P CA 0.179 63.317 63.100 0.063 0.000 0.772 403 P CB 0.480 32.225 31.700 0.075 0.000 0.855 404 I N 3.959 124.513 120.570 -0.026 0.000 2.692 404 I HA 0.209 4.381 4.170 0.002 0.000 0.284 404 I C 0.082 176.259 176.117 0.099 0.000 1.159 404 I CA 0.342 61.566 61.300 -0.127 0.000 1.423 404 I CB -0.095 37.854 38.000 -0.085 0.000 1.380 404 I HN 0.353 nan 8.210 nan 0.000 0.580 405 F N 3.488 123.328 119.950 -0.184 0.000 3.084 405 F HA 0.610 5.139 4.527 0.003 0.000 0.336 405 F C -0.621 175.315 175.800 0.225 0.000 1.230 405 F CA -1.299 56.718 58.000 0.028 0.000 0.993 405 F CB 0.166 39.190 39.000 0.040 0.000 1.496 405 F HN 0.194 nan 8.300 nan 0.000 0.522 406 E N 2.075 122.402 120.200 0.213 0.000 2.414 406 E HA 0.233 4.584 4.350 0.002 0.000 0.263 406 E C -2.509 174.110 176.600 0.032 0.000 1.000 406 E CA -1.233 55.244 56.400 0.128 0.000 0.914 406 E CB -0.103 29.709 29.700 0.187 0.000 0.948 406 E HN 0.221 nan 8.360 nan 0.000 0.444 407 P HA -0.012 nan 4.420 nan 0.000 0.265 407 P C -0.996 176.171 177.300 -0.222 0.000 1.193 407 P CA 0.103 63.028 63.100 -0.292 0.000 0.765 407 P CB 0.571 32.114 31.700 -0.262 0.000 0.823 408 V N 3.270 122.972 119.914 -0.354 0.000 2.357 408 V HA 0.163 4.284 4.120 0.002 0.000 0.281 408 V C 0.355 176.280 176.094 -0.281 0.000 1.015 408 V CA -0.693 61.508 62.300 -0.165 0.000 0.827 408 V CB 0.889 32.750 31.823 0.063 0.000 1.018 408 V HN 0.534 nan 8.190 nan 0.000 0.432 409 E N 2.676 122.744 120.200 -0.219 0.000 2.558 409 E HA 0.086 4.437 4.350 0.002 0.000 0.255 409 E C 0.721 177.194 176.600 -0.213 0.000 0.968 409 E CA 0.997 57.260 56.400 -0.229 0.000 0.939 409 E CB 0.341 29.951 29.700 -0.150 0.000 0.921 409 E HN 0.873 nan 8.360 nan 0.000 0.477 410 S N 0.842 116.392 115.700 -0.250 0.000 2.857 410 S HA -0.229 4.243 4.470 0.002 0.000 0.268 410 S C -0.030 174.416 174.600 -0.256 0.000 1.297 410 S CA 0.620 58.685 58.200 -0.225 0.000 1.280 410 S CB -1.116 61.977 63.200 -0.178 0.000 1.562 410 S HN 0.573 nan 8.310 nan 0.000 0.661 411 L N 2.330 123.391 121.223 -0.271 0.000 2.380 411 L HA 0.669 5.010 4.340 0.002 0.000 0.273 411 L C -0.020 176.707 176.870 -0.238 0.000 1.138 411 L CA 0.985 55.689 54.840 -0.227 0.000 0.832 411 L CB 0.449 42.486 42.059 -0.037 0.000 1.124 411 L HN 0.322 nan 8.230 nan 0.000 0.454 412 M N 4.696 124.103 119.600 -0.323 0.000 2.470 412 M HA 0.408 4.889 4.480 0.002 0.000 0.285 412 M C -1.717 174.259 176.300 -0.540 0.000 1.213 412 M CA -0.436 54.747 55.300 -0.195 0.000 0.901 412 M CB 2.353 34.881 32.600 -0.121 0.000 1.718 412 M HN 0.366 nan 8.290 nan 0.000 0.469 413 Y N 0.488 120.825 120.300 0.062 0.000 2.545 413 Y HA 0.671 5.222 4.550 0.002 0.000 0.348 413 Y C -0.897 175.019 175.900 0.028 0.000 1.002 413 Y CA -0.796 57.158 58.100 -0.243 0.000 1.039 413 Y CB 1.771 39.901 38.460 -0.550 0.000 1.271 413 Y HN 0.381 nan 8.280 nan 0.000 0.467 414 F N 2.649 122.622 119.950 0.038 0.000 2.421 414 F HA 0.423 4.951 4.527 0.002 0.000 0.337 414 F C 0.139 175.938 175.800 -0.003 0.000 1.105 414 F CA -1.920 56.135 58.000 0.092 0.000 1.049 414 F CB 0.812 39.916 39.000 0.174 0.000 1.139 414 F HN 0.266 nan 8.300 nan 0.000 0.479 415 M N 3.293 123.005 119.600 0.187 0.000 2.198 415 M HA 0.233 4.714 4.480 0.002 0.000 0.315 415 M C -2.178 174.213 176.300 0.151 0.000 1.134 415 M CA -2.469 52.909 55.300 0.130 0.000 1.171 415 M CB -0.348 32.243 32.600 -0.016 0.000 1.413 415 M HN 0.179 nan 8.290 nan 0.000 0.467 416 P HA -0.033 nan 4.420 nan 0.000 0.261 416 P C -0.449 176.952 177.300 0.167 0.000 1.173 416 P CA 0.329 63.555 63.100 0.210 0.000 0.760 416 P CB 0.205 32.045 31.700 0.234 0.000 0.783 417 K N 3.968 124.282 120.400 -0.143 0.000 2.412 417 K HA 0.017 4.339 4.320 0.002 0.000 0.281 417 K C 0.322 176.597 176.600 -0.540 0.000 1.027 417 K CA -0.248 55.774 56.287 -0.442 0.000 0.989 417 K CB 0.320 32.518 32.500 -0.502 0.000 0.935 417 K HN 0.282 nan 8.250 nan 0.000 0.475 418 K N 4.917 124.878 120.400 -0.731 0.000 2.414 418 K HA 0.015 4.336 4.320 0.002 0.000 0.272 418 K C -1.943 174.152 176.600 -0.842 0.000 0.993 418 K CA -1.254 54.198 56.287 -1.392 0.000 0.964 418 K CB 0.762 32.647 32.500 -1.025 0.000 0.925 418 K HN 0.353 nan 8.250 nan 0.000 0.487 419 P HA -0.208 nan 4.420 nan 0.000 0.216 419 P C 0.172 177.315 177.300 -0.262 0.000 1.150 419 P CA 1.436 64.299 63.100 -0.395 0.000 0.843 419 P CB 0.056 31.579 31.700 -0.296 0.000 0.787 420 D N -1.722 118.516 120.400 -0.269 0.000 2.378 420 D HA -0.017 4.624 4.640 0.002 0.000 0.222 420 D C 1.451 177.682 176.300 -0.115 0.000 0.980 420 D CA 1.178 55.083 54.000 -0.160 0.000 0.907 420 D CB -0.985 39.734 40.800 -0.136 0.000 0.899 420 D HN 0.279 nan 8.370 nan 0.000 0.527 421 G N 0.080 108.798 108.800 -0.137 0.000 2.179 421 G HA2 -0.281 3.680 3.960 0.002 0.000 0.220 421 G HA3 -0.281 3.680 3.960 0.002 0.000 0.220 421 G C -0.044 174.896 174.900 0.068 0.000 0.990 421 G CA 0.044 45.132 45.100 -0.021 0.000 0.646 421 G HN 0.567 nan 8.290 nan 0.000 0.517 422 E N 0.159 120.342 120.200 -0.028 0.000 2.415 422 E HA 0.426 4.777 4.350 0.002 0.000 0.263 422 E C -0.533 176.129 176.600 0.104 0.000 0.995 422 E CA -0.375 56.057 56.400 0.055 0.000 0.915 422 E CB 0.121 29.806 29.700 -0.024 0.000 0.951 422 E HN 0.103 nan 8.360 nan 0.000 0.449 423 F N 3.180 123.122 119.950 -0.013 0.000 2.425 423 F HA 0.361 4.889 4.527 0.002 0.000 0.331 423 F C 0.064 175.926 175.800 0.103 0.000 1.085 423 F CA -0.809 57.180 58.000 -0.019 0.000 1.028 423 F CB 1.605 40.493 39.000 -0.186 0.000 1.177 423 F HN 0.401 nan 8.300 nan 0.000 0.487 424 C N 3.473 122.884 119.300 0.186 0.000 2.381 424 C HA 0.878 5.339 4.460 0.002 0.000 0.328 424 C C -0.578 174.585 174.990 0.288 0.000 1.190 424 C CA -0.472 58.655 59.018 0.182 0.000 1.369 424 C CB -0.748 26.935 27.740 -0.094 0.000 2.029 424 C HN 0.914 nan 8.230 nan 0.000 0.448 425 A N 4.702 127.848 122.820 0.543 0.000 2.288 425 A HA 0.813 5.134 4.320 0.002 0.000 0.320 425 A C 0.088 178.147 177.584 0.792 0.000 1.217 425 A CA -0.094 52.378 52.037 0.726 0.000 0.840 425 A CB 0.805 20.318 19.000 0.855 0.000 1.179 425 A HN 1.756 nan 8.150 nan 0.000 0.504 426 A N 2.765 126.040 122.820 0.758 0.000 2.269 426 A HA 0.627 4.949 4.320 0.002 0.000 0.302 426 A C -0.740 177.343 177.584 0.832 0.000 1.266 426 A CA -0.219 52.363 52.037 0.908 0.000 0.894 426 A CB -0.143 19.366 19.000 0.848 0.000 1.147 426 A HN 0.684 nan 8.150 nan 0.000 0.537 427 L N 1.801 123.482 121.223 0.763 0.000 2.346 427 L HA 0.595 4.936 4.340 0.002 0.000 0.276 427 L C 0.485 177.379 176.870 0.039 0.000 1.006 427 L CA 0.098 55.179 54.840 0.402 0.000 0.817 427 L CB 2.005 44.312 42.059 0.414 0.000 1.272 427 L HN 0.590 nan 8.230 nan 0.000 0.421 428 S N 3.843 119.230 115.700 -0.521 0.000 2.530 428 S HA 0.872 5.343 4.470 0.002 0.000 0.322 428 S C -0.871 173.446 174.600 -0.473 0.000 1.085 428 S CA -0.401 57.248 58.200 -0.918 0.000 1.096 428 S CB 0.197 62.252 63.200 -1.907 0.000 0.988 428 S HN 0.480 nan 8.310 nan 0.000 0.466 429 L N 4.137 125.174 121.223 -0.311 0.000 2.376 429 L HA 0.620 4.961 4.340 0.002 0.000 0.258 429 L C 0.090 176.861 176.870 -0.165 0.000 1.013 429 L CA -1.280 53.439 54.840 -0.201 0.000 0.822 429 L CB 2.153 44.131 42.059 -0.134 0.000 1.388 429 L HN 0.684 nan 8.230 nan 0.000 0.413 430 R N -0.342 120.079 120.500 -0.132 0.000 2.679 430 R HA 0.042 4.383 4.340 0.002 0.000 0.268 430 R C -0.206 176.049 176.300 -0.076 0.000 1.044 430 R CA -0.392 55.650 56.100 -0.098 0.000 1.105 430 R CB 0.512 30.764 30.300 -0.081 0.000 0.989 430 R HN 0.518 nan 8.270 nan 0.000 0.447 431 D N 1.986 122.352 120.400 -0.058 0.000 2.149 431 D HA -0.253 4.388 4.640 0.002 0.000 0.194 431 D C 1.707 177.982 176.300 -0.042 0.000 1.001 431 D CA 2.373 56.348 54.000 -0.041 0.000 0.849 431 D CB -0.086 40.696 40.800 -0.031 0.000 0.939 431 D HN 0.831 nan 8.370 nan 0.000 0.449 432 E N 0.660 120.833 120.200 -0.045 0.000 2.106 432 E HA -0.169 4.183 4.350 0.002 0.000 0.192 432 E C 1.256 177.821 176.600 -0.058 0.000 0.984 432 E CA 0.987 57.360 56.400 -0.045 0.000 0.806 432 E CB -0.158 29.518 29.700 -0.040 0.000 0.750 432 E HN 0.101 nan 8.360 nan 0.000 0.458 433 D N 0.945 121.302 120.400 -0.072 0.000 2.084 433 D HA -0.163 4.478 4.640 0.002 0.000 0.194 433 D C 1.932 178.167 176.300 -0.109 0.000 0.990 433 D CA 1.423 55.364 54.000 -0.098 0.000 0.826 433 D CB -0.316 40.419 40.800 -0.109 0.000 0.971 433 D HN 0.154 nan 8.370 nan 0.000 0.453 434 M N 0.985 120.540 119.600 -0.074 0.000 2.108 434 M HA -0.163 4.318 4.480 0.002 0.000 0.261 434 M C 1.132 177.420 176.300 -0.019 0.000 1.066 434 M CA 1.561 56.848 55.300 -0.022 0.000 1.107 434 M CB -0.219 32.400 32.600 0.032 0.000 1.356 434 M HN -0.171 nan 8.290 nan 0.000 0.406 435 D N -0.463 119.916 120.400 -0.035 0.000 2.097 435 D HA -0.142 4.499 4.640 0.002 0.000 0.195 435 D C 2.179 178.456 176.300 -0.040 0.000 0.989 435 D CA 1.372 55.350 54.000 -0.037 0.000 0.827 435 D CB -0.304 40.475 40.800 -0.035 0.000 0.966 435 D HN 0.414 nan 8.370 nan 0.000 0.456 436 R N -0.122 120.345 120.500 -0.055 0.000 2.081 436 R HA -0.080 4.261 4.340 0.002 0.000 0.235 436 R C 2.267 178.519 176.300 -0.080 0.000 1.131 436 R CA 0.411 56.476 56.100 -0.058 0.000 0.960 436 R CB -0.374 29.886 30.300 -0.068 0.000 0.856 436 R HN 0.103 nan 8.270 nan 0.000 0.436 437 L N 1.594 122.720 121.223 -0.162 0.000 2.012 437 L HA -0.195 4.146 4.340 0.002 0.000 0.210 437 L C 1.670 178.457 176.870 -0.137 0.000 1.073 437 L CA 1.893 56.528 54.840 -0.343 0.000 0.748 437 L CB -0.238 41.445 42.059 -0.627 0.000 0.891 437 L HN -0.024 nan 8.230 nan 0.000 0.431 438 K N -0.936 119.482 120.400 0.031 0.000 2.209 438 K HA -0.058 4.263 4.320 0.002 0.000 0.204 438 K C 1.766 178.467 176.600 0.169 0.000 1.048 438 K CA 1.150 57.562 56.287 0.210 0.000 0.940 438 K CB -0.249 32.286 32.500 0.057 0.000 0.729 438 K HN 0.464 nan 8.250 nan 0.000 0.451 439 A N 0.900 123.771 122.820 0.085 0.000 2.238 439 A HA -0.032 4.289 4.320 0.002 0.000 0.210 439 A C 0.352 177.995 177.584 0.098 0.000 1.179 439 A CA -0.101 51.981 52.037 0.075 0.000 0.827 439 A CB 0.111 19.130 19.000 0.031 0.000 0.856 439 A HN 0.152 nan 8.150 nan 0.000 0.488 440 D N 0.475 120.950 120.400 0.124 0.000 2.343 440 D HA 0.064 4.706 4.640 0.002 0.000 0.255 440 D C 1.043 177.471 176.300 0.213 0.000 1.187 440 D CA 0.045 54.126 54.000 0.136 0.000 0.875 440 D CB 1.222 42.073 40.800 0.086 0.000 1.136 440 D HN 0.001 nan 8.370 nan 0.000 0.469 441 K N 3.323 123.816 120.400 0.153 0.000 2.097 441 K HA -0.142 4.179 4.320 0.002 0.000 0.206 441 K C 1.727 178.444 176.600 0.195 0.000 1.049 441 K CA 1.615 57.990 56.287 0.146 0.000 0.933 441 K CB -0.132 32.426 32.500 0.097 0.000 0.717 441 K HN 0.617 nan 8.250 nan 0.000 0.442 442 E N -1.252 119.089 120.200 0.235 0.000 2.152 442 E HA -0.113 4.238 4.350 0.002 0.000 0.192 442 E C 1.879 178.806 176.600 0.546 0.000 0.983 442 E CA 1.034 57.629 56.400 0.324 0.000 0.818 442 E CB -0.206 29.653 29.700 0.266 0.000 0.758 442 E HN 0.607 nan 8.360 nan 0.000 0.467 443 W N 1.938 123.398 121.300 0.266 0.000 2.380 443 W HA -0.187 4.474 4.660 0.002 0.000 0.317 443 W C 2.186 178.925 176.519 0.367 0.000 1.196 443 W CA 2.213 59.757 57.345 0.332 0.000 1.307 443 W CB -0.289 29.223 29.460 0.087 0.000 1.157 443 W HN 0.093 nan 8.180 nan 0.000 0.483 444 T N -1.037 113.680 114.554 0.272 0.000 3.035 444 T HA -0.171 4.180 4.350 0.002 0.000 0.268 444 T C 1.779 176.477 174.700 -0.004 0.000 1.109 444 T CA 1.401 63.552 62.100 0.086 0.000 1.119 444 T CB -0.442 68.531 68.868 0.176 0.000 0.900 444 T HN 0.216 nan 8.240 nan 0.000 0.503 445 K N -0.069 120.347 120.400 0.027 0.000 2.113 445 K HA -0.182 4.140 4.320 0.002 0.000 0.208 445 K C 1.278 177.635 176.600 -0.406 0.000 1.047 445 K CA 1.672 57.855 56.287 -0.173 0.000 0.928 445 K CB -0.186 32.213 32.500 -0.168 0.000 0.716 445 K HN 0.592 nan 8.250 nan 0.000 0.446 446 Y N -1.244 118.975 120.300 -0.135 0.000 2.581 446 Y HA 0.347 4.898 4.550 0.002 0.000 0.271 446 Y C 0.490 176.093 175.900 -0.494 0.000 1.100 446 Y CA -0.141 57.818 58.100 -0.236 0.000 1.281 446 Y CB 0.661 38.942 38.460 -0.299 0.000 1.237 446 Y HN -0.023 nan 8.280 nan 0.000 0.514 447 A N 1.054 123.525 122.820 -0.582 0.000 2.260 447 A HA 0.517 4.839 4.320 0.002 0.000 0.314 447 A C -0.679 176.659 177.584 -0.409 0.000 1.257 447 A CA -0.545 50.832 52.037 -1.100 0.000 0.871 447 A CB 0.194 18.143 19.000 -1.751 0.000 1.166 447 A HN 0.307 nan 8.150 nan 0.000 0.522 448 Q N 1.596 121.232 119.800 -0.274 0.000 2.331 448 Q HA 0.274 4.615 4.340 0.002 0.000 0.257 448 Q C -1.075 175.035 176.000 0.183 0.000 0.957 448 Q CA -0.381 55.424 55.803 0.003 0.000 0.923 448 Q CB 1.603 30.320 28.738 -0.034 0.000 1.212 448 Q HN 0.728 nan 8.270 nan 0.000 0.443 449 Y N 2.977 123.391 120.300 0.190 0.000 2.526 449 Y HA 0.014 4.565 4.550 0.002 0.000 0.330 449 Y C 0.141 176.018 175.900 -0.038 0.000 1.156 449 Y CA 0.453 58.579 58.100 0.043 0.000 1.419 449 Y CB 0.514 39.047 38.460 0.121 0.000 1.250 449 Y HN 0.500 nan 8.280 nan 0.000 0.540 450 V N 4.720 124.143 119.914 -0.818 0.000 2.911 450 V HA 0.428 4.549 4.120 0.002 0.000 0.237 450 V C 0.978 176.557 176.094 -0.859 0.000 1.156 450 V CA 0.678 62.650 62.300 -0.547 0.000 1.180 450 V CB -0.348 31.411 31.823 -0.106 0.000 0.932 450 V HN 1.274 nan 8.190 nan 0.000 0.483 451 G N 0.000 108.136 108.800 -1.106 0.000 5.446 451 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 451 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 451 G CA 0.000 44.704 45.100 -0.661 0.000 0.502 451 G HN 0.000 nan 8.290 nan 0.000 0.925