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 2zim_1_A DATA FIRST_RESID 188 DATA SEQUENCE PALTKSQTDR LEVLLNPKDE XXXXSGKPFR ELESELLSRR KKDLQQIYAE DATA SEQUENCE ERENYLGKLE REITRFFVDR GFLEIKSPIL IPLEYIERMG IDXXXELSKQ DATA SEQUENCE IFRVDKNFCL RPMLAPNLYN YLRKLDRALP DPIKIFEIGP CYRKESDGKE DATA SEQUENCE HLEEFTMLNF CQMGSGCTRE NLESIITDFL NHLGIDFKIV GDSCMVYGDT DATA SEQUENCE LDVMHGDLEL SSAVVGPIPL DREWGIDKPW IGAGFGLERL LKVKHDFKNI DATA SEQUENCE KRAARSESYY NGISTNL 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 188 P HA 0.000 nan 4.420 nan 0.000 0.216 188 P C 0.000 177.315 177.300 0.025 0.000 1.155 188 P CA 0.000 63.113 63.100 0.021 0.000 0.800 188 P CB 0.000 31.709 31.700 0.015 0.000 0.726 189 A N 1.244 124.075 122.820 0.018 0.000 2.445 189 A HA 0.469 4.788 4.320 -0.003 0.000 0.242 189 A C -0.015 177.580 177.584 0.019 0.000 1.075 189 A CA -0.023 52.026 52.037 0.019 0.000 0.777 189 A CB -0.313 18.694 19.000 0.012 0.000 1.013 189 A HN 0.238 nan 8.150 nan 0.000 0.493 190 L N 2.016 123.257 121.223 0.029 0.000 2.453 190 L HA 0.225 4.564 4.340 -0.003 0.000 0.272 190 L C 1.550 178.413 176.870 -0.011 0.000 1.182 190 L CA 0.820 55.676 54.840 0.026 0.000 0.858 190 L CB 0.432 42.529 42.059 0.064 0.000 1.120 190 L HN 0.920 nan 8.230 nan 0.000 0.474 191 T N 0.036 114.556 114.554 -0.057 0.000 2.813 191 T HA 0.128 4.477 4.350 -0.003 0.000 0.297 191 T C 1.191 175.862 174.700 -0.048 0.000 1.036 191 T CA -0.519 61.543 62.100 -0.064 0.000 1.044 191 T CB 0.852 69.659 68.868 -0.102 0.000 0.993 191 T HN 0.481 nan 8.240 nan 0.000 0.535 192 K N 0.995 121.375 120.400 -0.033 0.000 2.063 192 K HA -0.064 4.255 4.320 -0.003 0.000 0.208 192 K C 2.441 179.025 176.600 -0.026 0.000 1.048 192 K CA 1.764 58.041 56.287 -0.017 0.000 0.928 192 K CB -1.001 31.493 32.500 -0.010 0.000 0.713 192 K HN 0.632 nan 8.250 nan 0.000 0.442 193 S N 0.702 116.369 115.700 -0.056 0.000 2.368 193 S HA -0.159 4.309 4.470 -0.003 0.000 0.225 193 S C 1.921 176.464 174.600 -0.096 0.000 1.030 193 S CA 1.334 59.493 58.200 -0.068 0.000 0.999 193 S CB -0.263 62.884 63.200 -0.089 0.000 0.844 193 S HN 0.419 nan 8.310 nan 0.000 0.459 194 Q N 0.382 120.068 119.800 -0.190 0.000 2.119 194 Q HA -0.066 4.273 4.340 -0.003 0.000 0.201 194 Q C 2.296 178.344 176.000 0.080 0.000 0.972 194 Q CA 1.537 57.175 55.803 -0.275 0.000 0.847 194 Q CB -0.374 28.025 28.738 -0.566 0.000 0.903 194 Q HN 0.440 nan 8.270 nan 0.000 0.433 195 T N 1.068 115.654 114.554 0.053 0.000 2.746 195 T HA -0.138 4.211 4.350 -0.003 0.000 0.267 195 T C 1.048 175.800 174.700 0.087 0.000 1.039 195 T CA 1.421 63.574 62.100 0.088 0.000 1.142 195 T CB -0.294 68.606 68.868 0.053 0.000 0.866 195 T HN 0.246 nan 8.240 nan 0.000 0.444 196 D N 0.756 121.192 120.400 0.061 0.000 2.123 196 D HA -0.100 4.538 4.640 -0.003 0.000 0.196 196 D C 2.292 178.649 176.300 0.095 0.000 0.992 196 D CA 0.999 55.039 54.000 0.066 0.000 0.833 196 D CB -0.260 40.567 40.800 0.044 0.000 0.954 196 D HN 0.184 nan 8.370 nan 0.000 0.455 197 R N 0.773 121.348 120.500 0.124 0.000 2.075 197 R HA -0.009 4.330 4.340 -0.003 0.000 0.232 197 R C 2.249 178.653 176.300 0.173 0.000 1.126 197 R CA 1.004 57.207 56.100 0.172 0.000 0.963 197 R CB -0.746 29.723 30.300 0.280 0.000 0.858 197 R HN 0.195 nan 8.270 nan 0.000 0.435 198 L N 0.127 121.472 121.223 0.202 0.000 2.093 198 L HA -0.058 4.280 4.340 -0.003 0.000 0.208 198 L C 2.267 179.196 176.870 0.097 0.000 1.085 198 L CA 1.532 56.450 54.840 0.129 0.000 0.755 198 L CB -0.467 41.672 42.059 0.133 0.000 0.904 198 L HN 0.310 nan 8.230 nan 0.000 0.435 199 E N -0.227 120.033 120.200 0.100 0.000 2.150 199 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 199 E C 2.294 178.954 176.600 0.101 0.000 0.985 199 E CA 0.922 57.374 56.400 0.087 0.000 0.814 199 E CB 0.015 29.761 29.700 0.076 0.000 0.752 199 E HN 0.261 nan 8.360 nan 0.000 0.466 200 V N 1.213 121.198 119.914 0.119 0.000 2.392 200 V HA -0.240 3.878 4.120 -0.003 0.000 0.249 200 V C 2.061 178.249 176.094 0.156 0.000 1.059 200 V CA 1.476 63.874 62.300 0.163 0.000 1.051 200 V CB -0.258 31.641 31.823 0.128 0.000 0.658 200 V HN 0.295 nan 8.190 nan 0.000 0.455 201 L N -0.938 120.346 121.223 0.101 0.000 2.558 201 L HA 0.158 4.497 4.340 -0.003 0.000 0.225 201 L C 0.641 177.554 176.870 0.073 0.000 1.128 201 L CA -0.128 54.756 54.840 0.074 0.000 0.868 201 L CB 0.088 42.168 42.059 0.034 0.000 1.006 201 L HN 0.244 nan 8.230 nan 0.000 0.454 202 L N 1.022 122.293 121.223 0.080 0.000 2.319 202 L HA 0.252 4.590 4.340 -0.003 0.000 0.280 202 L C -0.055 176.869 176.870 0.090 0.000 1.099 202 L CA 0.259 55.143 54.840 0.074 0.000 0.828 202 L CB 0.459 42.559 42.059 0.069 0.000 1.150 202 L HN 0.018 nan 8.230 nan 0.000 0.442 203 N N 5.488 124.245 118.700 0.094 0.000 2.489 203 N HA 0.427 5.165 4.740 -0.003 0.000 0.284 203 N C -1.801 173.779 175.510 0.115 0.000 1.158 203 N CA -1.819 51.307 53.050 0.126 0.000 0.965 203 N CB 0.990 39.558 38.487 0.136 0.000 1.195 203 N HN 0.313 nan 8.380 nan 0.000 0.506 204 P HA -0.138 nan 4.420 nan 0.000 0.216 204 P C 0.685 178.025 177.300 0.067 0.000 1.150 204 P CA 1.518 64.677 63.100 0.097 0.000 0.843 204 P CB 0.362 32.117 31.700 0.092 0.000 0.787 205 K N -0.702 119.740 120.400 0.071 0.000 2.288 205 K HA -0.013 4.305 4.320 -0.003 0.000 0.201 205 K C 0.225 176.852 176.600 0.045 0.000 1.048 205 K CA 0.642 56.961 56.287 0.052 0.000 0.956 205 K CB -0.913 31.622 32.500 0.058 0.000 0.746 205 K HN 0.267 nan 8.250 nan 0.000 0.461 206 D N 2.498 122.929 120.400 0.051 0.000 2.493 206 D HA 0.020 4.659 4.640 -0.003 0.000 0.240 206 D C 0.299 176.619 176.300 0.034 0.000 1.142 206 D CA 0.661 54.686 54.000 0.041 0.000 0.872 206 D CB 0.667 41.493 40.800 0.044 0.000 1.173 206 D HN 0.102 nan 8.370 nan 0.000 0.467 213 G N 1.073 109.886 108.800 0.020 0.000 3.541 213 G HA2 0.356 4.315 3.960 -0.003 0.000 0.253 213 G HA3 0.356 4.315 3.960 -0.003 0.000 0.253 213 G C -0.138 174.777 174.900 0.026 0.000 1.017 213 G CA -0.479 44.636 45.100 0.024 0.000 1.832 213 G HN 0.741 nan 8.290 nan 0.000 0.649 214 K N 1.579 121.994 120.400 0.026 0.000 2.249 214 K HA 0.365 4.684 4.320 -0.003 0.000 0.280 214 K C -1.888 174.736 176.600 0.039 0.000 1.033 214 K CA -1.659 54.642 56.287 0.024 0.000 0.946 214 K CB 1.187 33.695 32.500 0.012 0.000 1.005 214 K HN 0.103 nan 8.250 nan 0.000 0.469 215 P HA -0.058 nan 4.420 nan 0.000 0.272 215 P C 0.356 177.714 177.300 0.096 0.000 1.230 215 P CA -0.224 62.921 63.100 0.076 0.000 0.788 215 P CB 0.400 32.140 31.700 0.065 0.000 0.949 216 F N 3.217 123.171 119.950 0.008 0.000 2.045 216 F HA -0.312 4.214 4.527 -0.003 0.000 0.297 216 F C 2.470 178.274 175.800 0.007 0.000 1.114 216 F CA 2.495 60.500 58.000 0.008 0.000 1.207 216 F CB -0.481 38.523 39.000 0.007 0.000 0.964 216 F HN 0.350 nan 8.300 nan 0.000 0.486 217 R N 0.299 120.756 120.500 -0.072 0.000 2.127 217 R HA -0.188 4.151 4.340 -0.003 0.000 0.238 217 R C 1.832 178.010 176.300 -0.204 0.000 1.134 217 R CA 2.058 58.042 56.100 -0.192 0.000 0.975 217 R CB -1.099 29.207 30.300 0.009 0.000 0.865 217 R HN 0.450 nan 8.270 nan 0.000 0.447 218 E N 1.034 121.162 120.200 -0.121 0.000 2.086 218 E HA 0.006 4.355 4.350 -0.003 0.000 0.190 218 E C 2.210 178.740 176.600 -0.117 0.000 0.975 218 E CA 0.806 57.151 56.400 -0.093 0.000 0.813 218 E CB -0.021 29.654 29.700 -0.042 0.000 0.768 218 E HN 0.277 nan 8.360 nan 0.000 0.457 219 L N 1.102 122.246 121.223 -0.131 0.000 2.046 219 L HA -0.204 4.135 4.340 -0.003 0.000 0.208 219 L C 2.669 179.424 176.870 -0.193 0.000 1.077 219 L CA 1.303 56.070 54.840 -0.121 0.000 0.747 219 L CB -0.387 41.627 42.059 -0.074 0.000 0.896 219 L HN 0.187 nan 8.230 nan 0.000 0.432 220 E N -0.176 119.793 120.200 -0.385 0.000 2.051 220 E HA -0.250 4.098 4.350 -0.003 0.000 0.192 220 E C 2.361 178.822 176.600 -0.232 0.000 0.991 220 E CA 1.454 57.608 56.400 -0.411 0.000 0.799 220 E CB 0.029 29.246 29.700 -0.805 0.000 0.748 220 E HN 0.316 nan 8.360 nan 0.000 0.449 221 S N 0.374 115.951 115.700 -0.205 0.000 2.383 221 S HA -0.236 4.232 4.470 -0.003 0.000 0.229 221 S C 1.919 176.469 174.600 -0.082 0.000 1.030 221 S CA 1.799 59.928 58.200 -0.119 0.000 1.002 221 S CB -0.280 62.863 63.200 -0.096 0.000 0.829 221 S HN 0.315 nan 8.310 nan 0.000 0.467 222 E N 1.142 121.294 120.200 -0.080 0.000 2.047 222 E HA -0.038 4.310 4.350 -0.003 0.000 0.191 222 E C 1.978 178.555 176.600 -0.038 0.000 0.987 222 E CA 1.447 57.818 56.400 -0.048 0.000 0.799 222 E CB -0.627 29.049 29.700 -0.041 0.000 0.752 222 E HN 0.624 nan 8.360 nan 0.000 0.449 223 L N 0.046 121.240 121.223 -0.049 0.000 2.056 223 L HA -0.128 4.210 4.340 -0.003 0.000 0.207 223 L C 2.626 179.481 176.870 -0.025 0.000 1.078 223 L CA 0.883 55.706 54.840 -0.028 0.000 0.749 223 L CB -0.483 41.559 42.059 -0.027 0.000 0.901 223 L HN 0.212 nan 8.230 nan 0.000 0.433 224 L N -0.736 120.460 121.223 -0.045 0.000 2.043 224 L HA -0.272 4.067 4.340 -0.003 0.000 0.212 224 L C 2.887 179.741 176.870 -0.027 0.000 1.075 224 L CA 1.634 56.452 54.840 -0.038 0.000 0.752 224 L CB -0.533 41.495 42.059 -0.052 0.000 0.891 224 L HN 0.298 nan 8.230 nan 0.000 0.432 225 S N -0.284 115.400 115.700 -0.027 0.000 2.368 225 S HA -0.152 4.316 4.470 -0.003 0.000 0.224 225 S C 2.120 176.716 174.600 -0.006 0.000 1.029 225 S CA 0.984 59.173 58.200 -0.017 0.000 0.988 225 S CB -0.058 63.131 63.200 -0.019 0.000 0.838 225 S HN 0.320 nan 8.310 nan 0.000 0.462 226 R N 0.356 120.856 120.500 -0.001 0.000 2.081 226 R HA 0.066 4.405 4.340 -0.003 0.000 0.235 226 R C 2.651 178.963 176.300 0.019 0.000 1.131 226 R CA 1.199 57.306 56.100 0.012 0.000 0.960 226 R CB -0.262 30.048 30.300 0.017 0.000 0.856 226 R HN 0.327 nan 8.270 nan 0.000 0.436 227 R N 1.223 121.733 120.500 0.016 0.000 2.092 227 R HA -0.066 4.273 4.340 -0.003 0.000 0.231 227 R C 2.039 178.344 176.300 0.009 0.000 1.119 227 R CA 1.223 57.336 56.100 0.021 0.000 0.970 227 R CB -0.338 29.973 30.300 0.020 0.000 0.864 227 R HN 0.271 nan 8.270 nan 0.000 0.440 228 K N 0.953 121.350 120.400 -0.006 0.000 2.032 228 K HA -0.147 4.172 4.320 -0.003 0.000 0.209 228 K C 2.187 178.786 176.600 -0.001 0.000 1.048 228 K CA 1.515 57.793 56.287 -0.015 0.000 0.927 228 K CB -0.093 32.395 32.500 -0.021 0.000 0.712 228 K HN 0.089 nan 8.250 nan 0.000 0.441 229 K N 0.757 121.162 120.400 0.010 0.000 2.057 229 K HA -0.160 4.158 4.320 -0.003 0.000 0.207 229 K C 1.734 178.355 176.600 0.035 0.000 1.049 229 K CA 1.732 58.032 56.287 0.022 0.000 0.931 229 K CB -0.082 32.430 32.500 0.021 0.000 0.714 229 K HN 0.113 nan 8.250 nan 0.000 0.440 230 D N 0.913 121.336 120.400 0.039 0.000 2.133 230 D HA -0.203 4.436 4.640 -0.003 0.000 0.192 230 D C 1.876 178.210 176.300 0.057 0.000 1.001 230 D CA 1.228 55.261 54.000 0.056 0.000 0.844 230 D CB -0.230 40.608 40.800 0.064 0.000 0.944 230 D HN 0.153 nan 8.370 nan 0.000 0.447 231 L N 0.206 121.448 121.223 0.033 0.000 2.072 231 L HA -0.166 4.172 4.340 -0.003 0.000 0.205 231 L C 2.583 179.472 176.870 0.032 0.000 1.079 231 L CA 0.969 55.813 54.840 0.006 0.000 0.752 231 L CB -0.353 41.668 42.059 -0.063 0.000 0.906 231 L HN 0.005 nan 8.230 nan 0.000 0.436 232 Q N -0.447 119.377 119.800 0.041 0.000 2.096 232 Q HA -0.306 4.033 4.340 -0.003 0.000 0.204 232 Q C 2.236 178.304 176.000 0.114 0.000 0.982 232 Q CA 1.829 57.688 55.803 0.093 0.000 0.850 232 Q CB -0.173 28.602 28.738 0.062 0.000 0.901 232 Q HN 0.470 nan 8.270 nan 0.000 0.422 233 Q N 0.514 120.363 119.800 0.081 0.000 2.050 233 Q HA -0.187 4.151 4.340 -0.003 0.000 0.202 233 Q C 2.044 178.100 176.000 0.093 0.000 0.980 233 Q CA 1.242 57.091 55.803 0.076 0.000 0.840 233 Q CB -0.064 28.713 28.738 0.066 0.000 0.898 233 Q HN 0.410 nan 8.270 nan 0.000 0.424 234 I N -0.107 120.530 120.570 0.112 0.000 2.151 234 I HA -0.313 3.855 4.170 -0.003 0.000 0.243 234 I C 2.228 178.440 176.117 0.159 0.000 1.080 234 I CA 1.406 62.788 61.300 0.135 0.000 1.339 234 I CB -0.380 37.716 38.000 0.159 0.000 1.039 234 I HN 0.322 nan 8.210 nan 0.000 0.409 235 Y N 1.345 121.640 120.300 -0.007 0.000 2.242 235 Y HA -0.147 4.401 4.550 -0.003 0.000 0.291 235 Y C 2.410 178.305 175.900 -0.008 0.000 1.137 235 Y CA 0.984 59.068 58.100 -0.026 0.000 1.181 235 Y CB -0.400 38.026 38.460 -0.056 0.000 0.989 235 Y HN 0.112 nan 8.280 nan 0.000 0.527 236 A N -0.494 122.322 122.820 -0.007 0.000 1.929 236 A HA -0.059 4.260 4.320 -0.003 0.000 0.216 236 A C 1.892 179.439 177.584 -0.061 0.000 1.176 236 A CA 1.720 53.703 52.037 -0.089 0.000 0.628 236 A CB -0.294 18.695 19.000 -0.018 0.000 0.816 236 A HN 0.570 nan 8.150 nan 0.000 0.444 237 E N -1.471 118.727 120.200 -0.003 0.000 2.205 237 E HA 0.061 4.410 4.350 -0.003 0.000 0.219 237 E C 1.948 178.562 176.600 0.023 0.000 0.948 237 E CA 0.338 56.744 56.400 0.010 0.000 0.993 237 E CB -0.133 29.586 29.700 0.031 0.000 1.441 237 E HN 0.538 nan 8.360 nan 0.000 0.511 238 E N 0.647 120.882 120.200 0.058 0.000 2.051 238 E HA -0.068 4.281 4.350 -0.003 0.000 0.189 238 E C 0.252 176.903 176.600 0.085 0.000 0.979 238 E CA 0.537 56.981 56.400 0.074 0.000 0.803 238 E CB 0.269 30.029 29.700 0.100 0.000 0.761 238 E HN 0.119 nan 8.360 nan 0.000 0.451 239 R N 0.121 120.690 120.500 0.114 0.000 3.989 239 R HA -0.155 4.183 4.340 -0.003 0.000 0.377 239 R C -0.827 175.577 176.300 0.173 0.000 1.158 239 R CA 1.016 57.201 56.100 0.142 0.000 1.035 239 R CB -1.686 28.669 30.300 0.091 0.000 1.557 239 R HN 0.311 nan 8.270 nan 0.000 0.551 240 E N 1.040 121.342 120.200 0.171 0.000 2.216 240 E HA 0.179 4.527 4.350 -0.003 0.000 0.279 240 E C -0.154 176.545 176.600 0.166 0.000 0.997 240 E CA -0.711 55.789 56.400 0.167 0.000 0.817 240 E CB 0.946 30.733 29.700 0.145 0.000 1.096 240 E HN 0.084 nan 8.360 nan 0.000 0.393 241 N N 2.406 121.184 118.700 0.129 0.000 2.520 241 N HA -0.050 4.689 4.740 -0.003 0.000 0.273 241 N C 0.312 175.857 175.510 0.058 0.000 1.155 241 N CA 0.114 53.136 53.050 -0.046 0.000 0.967 241 N CB 0.491 38.971 38.487 -0.013 0.000 1.092 241 N HN 0.462 nan 8.380 nan 0.000 0.457 242 Y N 2.841 123.052 120.300 -0.149 0.000 2.165 242 Y HA -0.152 4.396 4.550 -0.002 0.000 0.286 242 Y C 2.186 178.081 175.900 -0.010 0.000 1.155 242 Y CA 0.807 58.865 58.100 -0.069 0.000 1.164 242 Y CB -0.369 38.020 38.460 -0.117 0.000 0.978 242 Y HN 0.556 nan 8.280 nan 0.000 0.513 243 L N -1.269 120.046 121.223 0.153 0.000 2.056 243 L HA -0.139 4.199 4.340 -0.003 0.000 0.207 243 L C 2.590 179.518 176.870 0.096 0.000 1.078 243 L CA 1.356 56.261 54.840 0.109 0.000 0.749 243 L CB -0.976 41.126 42.059 0.073 0.000 0.901 243 L HN 0.270 nan 8.230 nan 0.000 0.433 244 G N -0.531 108.321 108.800 0.087 0.000 2.402 244 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.216 244 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.216 244 G C 1.666 176.625 174.900 0.099 0.000 1.162 244 G CA 0.617 45.769 45.100 0.087 0.000 0.777 244 G HN 0.229 nan 8.290 nan 0.000 0.539 245 K N -0.361 120.107 120.400 0.113 0.000 2.026 245 K HA -0.051 4.267 4.320 -0.003 0.000 0.208 245 K C 2.443 179.099 176.600 0.092 0.000 1.048 245 K CA 1.189 57.542 56.287 0.110 0.000 0.929 245 K CB -0.268 32.314 32.500 0.138 0.000 0.713 245 K HN 0.250 nan 8.250 nan 0.000 0.439 246 L N 2.010 123.286 121.223 0.089 0.000 2.046 246 L HA -0.184 4.155 4.340 -0.003 0.000 0.208 246 L C 2.281 179.211 176.870 0.100 0.000 1.077 246 L CA 1.951 56.833 54.840 0.070 0.000 0.747 246 L CB -0.597 41.499 42.059 0.062 0.000 0.896 246 L HN 0.299 nan 8.230 nan 0.000 0.432 247 E N -0.548 119.718 120.200 0.109 0.000 2.058 247 E HA -0.291 4.057 4.350 -0.003 0.000 0.194 247 E C 2.303 178.986 176.600 0.138 0.000 0.997 247 E CA 1.528 58.003 56.400 0.125 0.000 0.801 247 E CB -0.128 29.637 29.700 0.109 0.000 0.746 247 E HN 0.505 nan 8.360 nan 0.000 0.450 248 R N 0.196 120.767 120.500 0.119 0.000 2.081 248 R HA -0.137 4.202 4.340 -0.003 0.000 0.235 248 R C 2.426 178.801 176.300 0.125 0.000 1.131 248 R CA 1.727 57.898 56.100 0.119 0.000 0.960 248 R CB -0.203 30.156 30.300 0.098 0.000 0.856 248 R HN 0.342 nan 8.270 nan 0.000 0.436 249 E N 0.550 120.821 120.200 0.118 0.000 2.072 249 E HA -0.141 4.208 4.350 -0.003 0.000 0.191 249 E C 2.058 178.762 176.600 0.174 0.000 0.985 249 E CA 1.010 57.490 56.400 0.133 0.000 0.801 249 E CB -0.060 29.696 29.700 0.094 0.000 0.750 249 E HN 0.322 nan 8.360 nan 0.000 0.452 250 I N 1.034 121.709 120.570 0.175 0.000 2.226 250 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 250 I C 2.403 178.604 176.117 0.140 0.000 1.100 250 I CA 1.075 62.499 61.300 0.207 0.000 1.374 250 I CB -0.527 37.608 38.000 0.225 0.000 1.057 250 I HN 0.112 nan 8.210 nan 0.000 0.413 251 T N 0.443 115.098 114.554 0.168 0.000 2.635 251 T HA -0.279 4.070 4.350 -0.003 0.000 0.267 251 T C 2.017 176.785 174.700 0.114 0.000 1.040 251 T CA 1.795 64.028 62.100 0.222 0.000 1.156 251 T CB -0.368 68.687 68.868 0.311 0.000 0.863 251 T HN 0.302 nan 8.240 nan 0.000 0.430 252 R N -0.180 120.381 120.500 0.102 0.000 2.083 252 R HA -0.110 4.228 4.340 -0.003 0.000 0.237 252 R C 2.237 178.498 176.300 -0.066 0.000 1.137 252 R CA 1.624 57.751 56.100 0.046 0.000 0.951 252 R CB -0.559 29.781 30.300 0.068 0.000 0.851 252 R HN 0.439 nan 8.270 nan 0.000 0.434 253 F N 0.114 119.902 119.950 -0.270 0.000 2.095 253 F HA -0.224 4.302 4.527 -0.003 0.000 0.298 253 F C 1.502 176.875 175.800 -0.712 0.000 1.104 253 F CA 1.724 59.391 58.000 -0.556 0.000 1.232 253 F CB -0.253 38.341 39.000 -0.676 0.000 0.987 253 F HN -0.010 nan 8.300 nan 0.000 0.475 254 F N -0.688 118.991 119.950 -0.452 0.000 2.234 254 F HA -0.071 4.454 4.527 -0.002 0.000 0.296 254 F C 2.271 177.909 175.800 -0.271 0.000 1.089 254 F CA 1.018 58.603 58.000 -0.692 0.000 1.343 254 F CB -1.031 37.054 39.000 -1.525 0.000 1.040 254 F HN -0.232 nan 8.300 nan 0.000 0.498 255 V N 0.260 120.178 119.914 0.008 0.000 2.255 255 V HA -0.317 3.801 4.120 -0.003 0.000 0.247 255 V C 1.951 178.059 176.094 0.024 0.000 1.051 255 V CA 2.216 64.612 62.300 0.161 0.000 1.018 255 V CB -0.519 31.412 31.823 0.179 0.000 0.641 255 V HN 0.226 nan 8.190 nan 0.000 0.445 256 D N -0.214 120.120 120.400 -0.111 0.000 2.182 256 D HA -0.157 4.481 4.640 -0.003 0.000 0.201 256 D C 2.211 178.387 176.300 -0.207 0.000 0.986 256 D CA 1.184 55.079 54.000 -0.175 0.000 0.847 256 D CB -0.251 40.392 40.800 -0.262 0.000 0.942 256 D HN 0.385 nan 8.370 nan 0.000 0.467 257 R N -0.860 119.491 120.500 -0.248 0.000 2.356 257 R HA 0.276 4.614 4.340 -0.003 0.000 0.234 257 R C 1.021 177.338 176.300 0.027 0.000 0.929 257 R CA 0.450 56.456 56.100 -0.157 0.000 1.084 257 R CB 0.539 30.653 30.300 -0.310 0.000 1.105 257 R HN 0.144 nan 8.270 nan 0.000 0.515 258 G N 0.124 108.954 108.800 0.050 0.000 2.144 258 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.218 258 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.218 258 G C -0.114 174.759 174.900 -0.044 0.000 0.988 258 G CA -0.625 44.457 45.100 -0.030 0.000 0.659 258 G HN 0.211 nan 8.290 nan 0.000 0.522 259 F N -0.058 119.966 119.950 0.123 0.000 2.404 259 F HA 0.629 5.154 4.527 -0.002 0.000 0.345 259 F C 0.695 176.696 175.800 0.335 0.000 1.110 259 F CA -1.141 57.016 58.000 0.262 0.000 1.130 259 F CB 1.432 40.667 39.000 0.392 0.000 1.129 259 F HN 0.074 nan 8.300 nan 0.000 0.500 260 L N 4.021 125.445 121.223 0.334 0.000 2.360 260 L HA 0.146 4.484 4.340 -0.003 0.000 0.276 260 L C 0.324 177.149 176.870 -0.074 0.000 1.121 260 L CA 0.074 55.001 54.840 0.144 0.000 0.845 260 L CB 0.460 42.547 42.059 0.048 0.000 1.143 260 L HN 0.602 nan 8.230 nan 0.000 0.452 261 E N 5.621 125.693 120.200 -0.214 0.000 2.265 261 E HA 0.164 4.512 4.350 -0.003 0.000 0.272 261 E C -0.899 175.378 176.600 -0.538 0.000 1.067 261 E CA -0.533 55.421 56.400 -0.743 0.000 0.900 261 E CB 0.474 29.963 29.700 -0.351 0.000 1.017 261 E HN 0.481 nan 8.360 nan 0.000 0.431 262 I N 4.425 124.592 120.570 -0.672 0.000 2.498 262 I HA 0.321 4.490 4.170 -0.003 0.000 0.301 262 I C 0.004 175.887 176.117 -0.389 0.000 0.984 262 I CA -0.805 60.166 61.300 -0.549 0.000 1.204 262 I CB 1.409 38.997 38.000 -0.687 0.000 1.362 262 I HN 0.441 nan 8.210 nan 0.000 0.471 263 K N 4.296 124.537 120.400 -0.266 0.000 2.621 263 K HA 0.346 4.665 4.320 -0.003 0.000 0.233 263 K C -0.434 176.129 176.600 -0.063 0.000 0.972 263 K CA -0.288 55.917 56.287 -0.136 0.000 0.988 263 K CB 1.853 34.305 32.500 -0.080 0.000 1.187 263 K HN 0.786 nan 8.250 nan 0.000 0.471 264 S N 1.610 117.288 115.700 -0.037 0.000 2.739 264 S HA 0.740 5.209 4.470 -0.003 0.000 0.306 264 S C -2.604 172.041 174.600 0.075 0.000 1.115 264 S CA -1.539 56.707 58.200 0.076 0.000 0.985 264 S CB 1.474 64.755 63.200 0.136 0.000 1.133 264 S HN 0.117 nan 8.310 nan 0.000 0.541 265 P HA 0.306 nan 4.420 nan 0.000 0.269 265 P C 0.093 177.444 177.300 0.085 0.000 1.209 265 P CA -0.236 62.917 63.100 0.088 0.000 0.776 265 P CB 0.296 32.060 31.700 0.106 0.000 0.876 266 I N 0.988 121.597 120.570 0.064 0.000 2.585 266 I HA -0.015 4.153 4.170 -0.003 0.000 0.254 266 I C 0.955 177.121 176.117 0.082 0.000 1.129 266 I CA 0.405 61.754 61.300 0.080 0.000 1.455 266 I CB -0.038 38.013 38.000 0.084 0.000 1.111 266 I HN 0.226 nan 8.210 nan 0.000 0.433 267 L N 3.753 125.006 121.223 0.050 0.000 2.315 267 L HA 0.400 4.738 4.340 -0.003 0.000 0.283 267 L C -0.253 176.737 176.870 0.201 0.000 1.089 267 L CA -0.034 54.849 54.840 0.073 0.000 0.833 267 L CB -0.018 42.012 42.059 -0.049 0.000 1.170 267 L HN 0.089 nan 8.230 nan 0.000 0.442 268 I N 3.021 123.735 120.570 0.239 0.000 2.846 268 I HA 0.704 4.872 4.170 -0.003 0.000 0.307 268 I C -2.545 173.478 176.117 -0.157 0.000 1.053 268 I CA -2.805 58.546 61.300 0.086 0.000 1.050 268 I CB 1.959 39.967 38.000 0.013 0.000 1.239 268 I HN 0.375 nan 8.210 nan 0.000 0.439 269 P HA 0.126 nan 4.420 nan 0.000 0.265 269 P C 0.709 177.732 177.300 -0.461 0.000 1.193 269 P CA -0.013 62.517 63.100 -0.951 0.000 0.765 269 P CB 0.704 31.864 31.700 -0.901 0.000 0.823 270 L N 2.316 123.336 121.223 -0.339 0.000 2.127 270 L HA -0.221 4.117 4.340 -0.003 0.000 0.211 270 L C 2.230 179.079 176.870 -0.036 0.000 1.089 270 L CA 1.592 56.365 54.840 -0.112 0.000 0.757 270 L CB -0.387 41.621 42.059 -0.085 0.000 0.899 270 L HN 0.544 nan 8.230 nan 0.000 0.434 271 E N -0.631 119.524 120.200 -0.074 0.000 2.171 271 E HA -0.271 4.077 4.350 -0.003 0.000 0.197 271 E C 1.994 178.709 176.600 0.192 0.000 0.997 271 E CA 1.280 57.695 56.400 0.025 0.000 0.810 271 E CB 0.008 29.702 29.700 -0.010 0.000 0.738 271 E HN 0.451 nan 8.360 nan 0.000 0.467 272 Y N 0.171 120.492 120.300 0.035 0.000 2.274 272 Y HA -0.195 4.353 4.550 -0.003 0.000 0.290 272 Y C 2.159 178.203 175.900 0.240 0.000 1.145 272 Y CA 0.410 58.643 58.100 0.221 0.000 1.203 272 Y CB -0.250 38.380 38.460 0.283 0.000 0.984 272 Y HN 0.172 nan 8.280 nan 0.000 0.533 273 I N 0.018 120.764 120.570 0.294 0.000 2.202 273 I HA -0.234 3.935 4.170 -0.003 0.000 0.242 273 I C 2.464 178.672 176.117 0.151 0.000 1.091 273 I CA 1.368 62.789 61.300 0.202 0.000 1.368 273 I CB -1.276 36.804 38.000 0.134 0.000 1.058 273 I HN 0.282 nan 8.210 nan 0.000 0.410 274 E N 1.636 121.899 120.200 0.104 0.000 2.038 274 E HA -0.288 4.060 4.350 -0.003 0.000 0.195 274 E C 2.376 179.006 176.600 0.049 0.000 1.000 274 E CA 1.483 57.916 56.400 0.054 0.000 0.803 274 E CB -0.214 29.498 29.700 0.019 0.000 0.750 274 E HN 0.288 nan 8.360 nan 0.000 0.448 275 R N -0.707 119.815 120.500 0.036 0.000 2.249 275 R HA -0.071 4.268 4.340 -0.003 0.000 0.230 275 R C 2.017 178.444 176.300 0.212 0.000 1.121 275 R CA 1.110 57.166 56.100 -0.074 0.000 0.997 275 R CB 0.015 30.078 30.300 -0.396 0.000 0.867 275 R HN 0.264 nan 8.270 nan 0.000 0.465 276 M N -0.864 118.941 119.600 0.342 0.000 2.618 276 M HA 0.139 4.618 4.480 -0.003 0.000 0.240 276 M C 0.969 177.353 176.300 0.141 0.000 1.123 276 M CA 0.859 56.354 55.300 0.325 0.000 1.060 276 M CB 0.063 32.798 32.600 0.225 0.000 1.535 276 M HN 0.382 nan 8.290 nan 0.000 0.507 277 G N 1.738 110.598 108.800 0.100 0.000 2.160 277 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.244 277 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.244 277 G C 0.040 174.961 174.900 0.035 0.000 1.022 277 G CA -0.166 44.962 45.100 0.045 0.000 0.741 277 G HN 0.482 nan 8.290 nan 0.000 0.508 278 I N 2.109 122.709 120.570 0.051 0.000 2.306 278 I HA 0.513 4.681 4.170 -0.003 0.000 0.288 278 I C -0.087 176.053 176.117 0.038 0.000 1.036 278 I CA -0.517 60.810 61.300 0.045 0.000 1.221 278 I CB 0.929 38.967 38.000 0.064 0.000 1.385 278 I HN 0.328 nan 8.210 nan 0.000 0.472 284 L N 1.871 123.109 121.223 0.026 0.000 2.265 284 L HA -0.080 4.259 4.340 -0.003 0.000 0.215 284 L C 2.349 179.241 176.870 0.035 0.000 1.117 284 L CA 1.283 56.147 54.840 0.041 0.000 0.782 284 L CB -0.097 42.000 42.059 0.064 0.000 0.914 284 L HN 0.254 nan 8.230 nan 0.000 0.441 285 S N -0.240 115.475 115.700 0.026 0.000 2.402 285 S HA -0.178 4.291 4.470 -0.003 0.000 0.229 285 S C 1.811 176.411 174.600 -0.001 0.000 1.021 285 S CA 1.196 59.409 58.200 0.021 0.000 0.974 285 S CB 0.002 63.213 63.200 0.018 0.000 0.800 285 S HN 0.416 nan 8.310 nan 0.000 0.484 286 K N 0.454 120.846 120.400 -0.014 0.000 2.439 286 K HA 0.085 4.404 4.320 -0.003 0.000 0.197 286 K C 1.961 178.515 176.600 -0.077 0.000 1.041 286 K CA 0.686 56.950 56.287 -0.039 0.000 0.970 286 K CB 0.023 32.502 32.500 -0.035 0.000 0.773 286 K HN 0.478 nan 8.250 nan 0.000 0.479 287 Q N 0.307 120.073 119.800 -0.057 0.000 2.392 287 Q HA 0.076 4.414 4.340 -0.003 0.000 0.203 287 Q C -0.131 175.799 176.000 -0.116 0.000 0.917 287 Q CA 0.051 55.800 55.803 -0.090 0.000 0.939 287 Q CB 0.420 29.155 28.738 -0.005 0.000 1.063 287 Q HN 0.157 nan 8.270 nan 0.000 0.516 288 I N 1.439 121.977 120.570 -0.053 0.000 2.517 288 I HA 0.024 4.193 4.170 -0.003 0.000 0.285 288 I C -0.021 176.082 176.117 -0.025 0.000 1.106 288 I CA -0.023 61.292 61.300 0.025 0.000 1.402 288 I CB -0.531 37.507 38.000 0.063 0.000 1.399 288 I HN -0.021 nan 8.210 nan 0.000 0.535 289 F N 6.364 126.369 119.950 0.092 0.000 2.434 289 F HA 0.295 4.820 4.527 -0.003 0.000 0.358 289 F C 1.215 177.036 175.800 0.034 0.000 1.136 289 F CA -0.293 57.740 58.000 0.055 0.000 1.157 289 F CB 0.216 39.235 39.000 0.033 0.000 1.167 289 F HN 0.328 nan 8.300 nan 0.000 0.539 290 R N 1.932 122.545 120.500 0.187 0.000 2.531 290 R HA 0.669 5.007 4.340 -0.003 0.000 0.273 290 R C -1.068 175.303 176.300 0.118 0.000 1.070 290 R CA -0.653 55.524 56.100 0.128 0.000 1.112 290 R CB 1.252 31.602 30.300 0.083 0.000 1.049 290 R HN 0.337 nan 8.270 nan 0.000 0.508 291 V N 2.974 122.951 119.914 0.106 0.000 2.668 291 V HA 0.174 4.292 4.120 -0.003 0.000 0.304 291 V C -0.398 175.758 176.094 0.104 0.000 1.071 291 V CA -0.833 61.515 62.300 0.080 0.000 0.894 291 V CB 1.677 33.530 31.823 0.050 0.000 1.008 291 V HN 0.873 nan 8.190 nan 0.000 0.425 292 D N 2.413 122.855 120.400 0.070 0.000 4.121 292 D HA -0.196 4.442 4.640 -0.003 0.000 0.291 292 D C 1.146 177.498 176.300 0.087 0.000 2.247 292 D CA 1.477 55.525 54.000 0.079 0.000 1.125 292 D CB 0.159 41.024 40.800 0.109 0.000 1.032 292 D HN 0.792 nan 8.370 nan 0.000 1.224 293 K N 0.270 120.720 120.400 0.084 0.000 2.243 293 K HA 0.070 4.389 4.320 -0.003 0.000 0.201 293 K C 1.223 177.848 176.600 0.042 0.000 1.051 293 K CA 1.226 57.546 56.287 0.054 0.000 0.970 293 K CB -0.005 32.518 32.500 0.037 0.000 0.755 293 K HN 0.252 nan 8.250 nan 0.000 0.465 294 N N -0.778 117.969 118.700 0.078 0.000 2.250 294 N HA 0.182 4.921 4.740 -0.003 0.000 0.190 294 N C -0.616 174.740 175.510 -0.257 0.000 1.116 294 N CA -0.134 52.884 53.050 -0.054 0.000 0.881 294 N CB 0.372 38.843 38.487 -0.026 0.000 1.006 294 N HN -0.057 nan 8.380 nan 0.000 0.491 295 F N 0.271 120.204 119.950 -0.028 0.000 2.618 295 F HA 0.651 5.177 4.527 -0.003 0.000 0.332 295 F C 0.193 175.986 175.800 -0.011 0.000 1.061 295 F CA -1.197 56.781 58.000 -0.038 0.000 0.974 295 F CB 1.355 40.327 39.000 -0.048 0.000 1.310 295 F HN -0.029 nan 8.300 nan 0.000 0.491 296 C N -0.130 119.291 119.300 0.201 0.000 3.321 296 C HA 0.726 5.184 4.460 -0.003 0.000 0.329 296 C C -1.342 173.728 174.990 0.134 0.000 1.394 296 C CA -1.536 57.569 59.018 0.145 0.000 1.291 296 C CB 0.674 28.485 27.740 0.119 0.000 1.606 296 C HN 0.747 nan 8.230 nan 0.000 0.463 297 L N 2.885 124.177 121.223 0.115 0.000 2.319 297 L HA 0.432 4.770 4.340 -0.003 0.000 0.280 297 L C 1.129 178.125 176.870 0.210 0.000 1.099 297 L CA -0.265 54.621 54.840 0.076 0.000 0.828 297 L CB 0.578 42.557 42.059 -0.134 0.000 1.150 297 L HN 0.900 nan 8.230 nan 0.000 0.442 298 R N 4.487 125.110 120.500 0.205 0.000 2.522 298 R HA 0.114 4.452 4.340 -0.003 0.000 0.284 298 R C -2.135 174.291 176.300 0.210 0.000 1.032 298 R CA -1.089 55.126 56.100 0.192 0.000 1.049 298 R CB 0.305 30.694 30.300 0.149 0.000 0.956 298 R HN 0.355 nan 8.270 nan 0.000 0.422 299 P HA -0.005 nan 4.420 nan 0.000 0.251 299 P C -0.053 177.362 177.300 0.192 0.000 1.223 299 P CA 0.729 63.966 63.100 0.228 0.000 0.796 299 P CB 0.301 32.143 31.700 0.237 0.000 1.068 300 M N -3.724 115.953 119.600 0.127 0.000 2.833 300 M HA 0.322 4.801 4.480 -0.003 0.000 0.270 300 M C -0.684 175.643 176.300 0.045 0.000 1.209 300 M CA -0.793 54.568 55.300 0.101 0.000 0.826 300 M CB 1.374 34.055 32.600 0.134 0.000 1.657 300 M HN -0.402 nan 8.290 nan 0.000 0.492 301 L N 0.620 121.842 121.223 -0.001 0.000 2.477 301 L HA 0.295 4.633 4.340 -0.003 0.000 0.220 301 L C 2.543 179.360 176.870 -0.089 0.000 1.106 301 L CA 0.867 55.684 54.840 -0.038 0.000 0.851 301 L CB -0.369 41.648 42.059 -0.070 0.000 0.994 301 L HN 1.024 nan 8.230 nan 0.000 0.462 302 A N 1.757 124.504 122.820 -0.121 0.000 1.873 302 A HA -0.150 4.168 4.320 -0.003 0.000 0.218 302 A C 0.028 177.371 177.584 -0.401 0.000 1.193 302 A CA 1.924 53.789 52.037 -0.288 0.000 0.629 302 A CB -1.819 17.071 19.000 -0.184 0.000 0.826 302 A HN 0.269 nan 8.150 nan 0.000 0.447 303 P HA -0.176 nan 4.420 nan 0.000 0.215 303 P C 0.592 177.692 177.300 -0.334 0.000 1.157 303 P CA 1.529 64.294 63.100 -0.557 0.000 0.868 303 P CB -0.353 31.294 31.700 -0.087 0.000 0.788 304 N N -0.172 118.524 118.700 -0.006 0.000 2.244 304 N HA -0.052 4.686 4.740 -0.003 0.000 0.183 304 N C 1.989 177.565 175.510 0.110 0.000 1.016 304 N CA 0.858 53.995 53.050 0.145 0.000 0.866 304 N CB -0.933 37.685 38.487 0.219 0.000 0.980 304 N HN 0.242 nan 8.380 nan 0.000 0.430 305 L N -0.679 120.511 121.223 -0.055 0.000 2.109 305 L HA -0.099 4.240 4.340 -0.003 0.000 0.207 305 L C 1.971 178.773 176.870 -0.112 0.000 1.086 305 L CA 0.711 55.501 54.840 -0.083 0.000 0.760 305 L CB -0.453 41.481 42.059 -0.209 0.000 0.910 305 L HN 0.039 nan 8.230 nan 0.000 0.437 306 Y N 1.224 121.311 120.300 -0.355 0.000 2.081 306 Y HA -0.299 4.249 4.550 -0.002 0.000 0.280 306 Y C 2.672 178.495 175.900 -0.128 0.000 1.163 306 Y CA 1.439 59.301 58.100 -0.396 0.000 1.135 306 Y CB -0.590 37.329 38.460 -0.901 0.000 0.970 306 Y HN 0.270 nan 8.280 nan 0.000 0.498 307 N N -1.224 117.545 118.700 0.116 0.000 2.120 307 N HA -0.205 4.534 4.740 -0.003 0.000 0.188 307 N C 1.859 177.389 175.510 0.033 0.000 1.024 307 N CA 1.435 54.551 53.050 0.110 0.000 0.852 307 N CB -0.914 37.630 38.487 0.094 0.000 1.003 307 N HN 0.368 nan 8.380 nan 0.000 0.424 308 Y N 1.604 121.919 120.300 0.024 0.000 2.145 308 Y HA -0.046 4.502 4.550 -0.002 0.000 0.286 308 Y C 2.375 178.281 175.900 0.011 0.000 1.145 308 Y CA 0.913 59.020 58.100 0.011 0.000 1.148 308 Y CB -0.448 38.003 38.460 -0.015 0.000 0.981 308 Y HN -0.003 nan 8.280 nan 0.000 0.507 309 L N -0.425 120.889 121.223 0.151 0.000 1.997 309 L HA -0.347 3.991 4.340 -0.003 0.000 0.216 309 L C 2.687 179.608 176.870 0.085 0.000 1.074 309 L CA 1.982 56.877 54.840 0.092 0.000 0.763 309 L CB -0.604 41.477 42.059 0.038 0.000 0.890 309 L HN 0.184 nan 8.230 nan 0.000 0.434 310 R N 0.561 121.111 120.500 0.084 0.000 2.073 310 R HA -0.191 4.147 4.340 -0.003 0.000 0.234 310 R C 2.348 178.668 176.300 0.034 0.000 1.134 310 R CA 1.677 57.815 56.100 0.063 0.000 0.952 310 R CB -0.054 30.285 30.300 0.066 0.000 0.850 310 R HN 0.308 nan 8.270 nan 0.000 0.433 311 K N 0.229 120.631 120.400 0.004 0.000 2.057 311 K HA -0.107 4.211 4.320 -0.003 0.000 0.207 311 K C 2.117 178.719 176.600 0.004 0.000 1.049 311 K CA 1.372 57.642 56.287 -0.028 0.000 0.931 311 K CB -0.100 32.328 32.500 -0.118 0.000 0.714 311 K HN 0.238 nan 8.250 nan 0.000 0.440 312 L N 0.634 121.881 121.223 0.040 0.000 2.313 312 L HA -0.119 4.219 4.340 -0.003 0.000 0.214 312 L C 1.905 178.806 176.870 0.052 0.000 1.119 312 L CA 0.685 55.564 54.840 0.065 0.000 0.809 312 L CB -0.287 41.841 42.059 0.116 0.000 0.933 312 L HN 0.156 nan 8.230 nan 0.000 0.449 313 D N 0.580 121.010 120.400 0.050 0.000 2.265 313 D HA -0.185 4.453 4.640 -0.003 0.000 0.208 313 D C 2.151 178.471 176.300 0.034 0.000 0.977 313 D CA 1.077 55.104 54.000 0.045 0.000 0.871 313 D CB 0.188 41.019 40.800 0.052 0.000 0.925 313 D HN 0.176 nan 8.370 nan 0.000 0.485 314 R N -0.767 119.749 120.500 0.027 0.000 2.276 314 R HA 0.204 4.543 4.340 -0.003 0.000 0.203 314 R C 1.476 177.788 176.300 0.020 0.000 1.017 314 R CA 0.879 56.991 56.100 0.020 0.000 1.010 314 R CB 0.310 30.617 30.300 0.013 0.000 0.900 314 R HN 0.137 nan 8.270 nan 0.000 0.469 315 A N 0.071 122.907 122.820 0.025 0.000 2.066 315 A HA 0.307 4.625 4.320 -0.003 0.000 0.198 315 A C 0.574 178.173 177.584 0.025 0.000 1.405 315 A CA -0.150 51.902 52.037 0.024 0.000 0.973 315 A CB 0.696 19.712 19.000 0.028 0.000 1.026 315 A HN 0.010 nan 8.150 nan 0.000 0.474 316 L N 1.673 122.913 121.223 0.029 0.000 2.334 316 L HA 0.440 4.778 4.340 -0.003 0.000 0.273 316 L C -2.327 174.555 176.870 0.021 0.000 1.013 316 L CA -2.234 52.621 54.840 0.025 0.000 0.816 316 L CB 1.696 43.773 42.059 0.031 0.000 1.278 316 L HN 0.115 nan 8.230 nan 0.000 0.431 317 P HA 0.061 nan 4.420 nan 0.000 0.274 317 P C -1.159 176.146 177.300 0.008 0.000 1.231 317 P CA -0.350 62.756 63.100 0.010 0.000 0.790 317 P CB 0.877 32.579 31.700 0.003 0.000 0.951 318 D N 2.353 122.760 120.400 0.012 0.000 2.389 318 D HA 0.167 4.806 4.640 -0.003 0.000 0.247 318 D C -1.804 174.496 176.300 -0.000 0.000 1.128 318 D CA -1.224 52.785 54.000 0.014 0.000 0.884 318 D CB 0.131 40.944 40.800 0.022 0.000 1.194 318 D HN 0.211 nan 8.370 nan 0.000 0.441 319 P HA 0.302 nan 4.420 nan 0.000 0.282 319 P C -0.664 176.627 177.300 -0.016 0.000 1.259 319 P CA -0.500 62.601 63.100 0.001 0.000 0.826 319 P CB 0.988 32.687 31.700 -0.003 0.000 1.064 320 I N 1.762 122.339 120.570 0.011 0.000 2.304 320 I HA 0.223 4.392 4.170 -0.003 0.000 0.291 320 I C 0.602 176.714 176.117 -0.008 0.000 1.018 320 I CA -0.328 60.978 61.300 0.011 0.000 1.260 320 I CB 0.563 38.590 38.000 0.046 0.000 1.390 320 I HN 0.111 nan 8.210 nan 0.000 0.475 321 K N 8.452 128.803 120.400 -0.081 0.000 2.394 321 K HA 0.647 4.966 4.320 -0.003 0.000 0.260 321 K C -0.780 175.884 176.600 0.106 0.000 0.967 321 K CA -0.444 55.731 56.287 -0.188 0.000 0.855 321 K CB 1.941 33.935 32.500 -0.843 0.000 1.101 321 K HN 0.558 nan 8.250 nan 0.000 0.433 322 I N -0.195 120.589 120.570 0.357 0.000 3.074 322 I HA 0.755 4.924 4.170 -0.003 0.000 0.310 322 I C -1.288 175.075 176.117 0.410 0.000 1.153 322 I CA -1.243 60.239 61.300 0.303 0.000 0.993 322 I CB 1.887 39.922 38.000 0.059 0.000 1.237 322 I HN 0.574 nan 8.210 nan 0.000 0.443 323 F N 0.904 120.869 119.950 0.025 0.000 2.654 323 F HA 0.776 5.301 4.527 -0.002 0.000 0.308 323 F C -1.326 174.382 175.800 -0.154 0.000 1.108 323 F CA -0.577 57.340 58.000 -0.139 0.000 0.957 323 F CB 1.614 40.392 39.000 -0.369 0.000 1.309 323 F HN 0.806 nan 8.300 nan 0.000 0.446 324 E N 2.640 122.718 120.200 -0.203 0.000 2.317 324 E HA 0.718 5.067 4.350 -0.003 0.000 0.270 324 E C -1.887 174.690 176.600 -0.037 0.000 0.885 324 E CA -0.921 55.326 56.400 -0.255 0.000 0.760 324 E CB 2.526 32.095 29.700 -0.218 0.000 1.227 324 E HN 0.763 nan 8.360 nan 0.000 0.434 325 I N 2.808 123.371 120.570 -0.012 0.000 2.436 325 I HA 0.736 4.904 4.170 -0.003 0.000 0.289 325 I C 0.144 176.259 176.117 -0.004 0.000 1.010 325 I CA -0.510 60.817 61.300 0.045 0.000 1.098 325 I CB 2.031 40.107 38.000 0.127 0.000 1.266 325 I HN 0.665 nan 8.210 nan 0.000 0.434 326 G N 5.388 114.173 108.800 -0.024 0.000 2.356 326 G HA2 0.413 4.372 3.960 -0.003 0.000 0.294 326 G HA3 0.413 4.372 3.960 -0.003 0.000 0.294 326 G C -3.376 171.454 174.900 -0.116 0.000 1.423 326 G CA -0.964 44.108 45.100 -0.047 0.000 0.806 326 G HN 0.203 nan 8.290 nan 0.000 0.527 327 P HA 0.405 nan 4.420 nan 0.000 0.265 327 P C -0.358 176.711 177.300 -0.386 0.000 1.193 327 P CA -0.005 62.931 63.100 -0.275 0.000 0.765 327 P CB 0.657 32.317 31.700 -0.067 0.000 0.823 328 C N 3.126 121.909 119.300 -0.863 0.000 2.994 328 C HA 0.588 5.046 4.460 -0.003 0.000 0.304 328 C C -1.111 173.163 174.990 -1.193 0.000 1.273 328 C CA -0.341 58.172 59.018 -0.842 0.000 1.537 328 C CB 1.120 28.254 27.740 -1.010 0.000 2.001 328 C HN 0.494 nan 8.230 nan 0.000 0.471 329 Y N 0.696 120.919 120.300 -0.127 0.000 2.386 329 Y HA 0.660 5.208 4.550 -0.002 0.000 0.334 329 Y C 0.214 176.400 175.900 0.477 0.000 1.002 329 Y CA -0.605 57.627 58.100 0.221 0.000 1.068 329 Y CB 1.252 39.813 38.460 0.168 0.000 1.203 329 Y HN 0.444 nan 8.280 nan 0.000 0.443 330 R N 2.410 123.335 120.500 0.709 0.000 2.515 330 R HA 0.348 4.686 4.340 -0.003 0.000 0.291 330 R C -1.129 175.371 176.300 0.333 0.000 1.046 330 R CA -1.088 55.285 56.100 0.454 0.000 0.914 330 R CB 2.112 32.639 30.300 0.378 0.000 1.191 330 R HN 0.578 nan 8.270 nan 0.000 0.435 331 K N 2.620 122.937 120.400 -0.138 0.000 2.453 331 K HA 0.014 4.333 4.320 -0.003 0.000 0.280 331 K C -0.153 176.426 176.600 -0.034 0.000 1.045 331 K CA 0.549 56.688 56.287 -0.247 0.000 1.059 331 K CB 0.476 32.669 32.500 -0.512 0.000 0.901 331 K HN 0.355 nan 8.250 nan 0.000 0.475 332 E N 1.065 121.290 120.200 0.042 0.000 2.292 332 E HA 0.058 4.407 4.350 -0.003 0.000 0.272 332 E C 0.178 176.778 176.600 0.001 0.000 0.881 332 E CA -0.283 56.127 56.400 0.017 0.000 0.754 332 E CB 2.003 31.750 29.700 0.078 0.000 1.201 332 E HN 0.624 nan 8.360 nan 0.000 0.425 333 S N 0.633 116.302 115.700 -0.052 0.000 2.470 333 S HA 0.014 4.483 4.470 -0.003 0.000 0.225 333 S C 0.509 175.092 174.600 -0.028 0.000 1.006 333 S CA 0.271 58.449 58.200 -0.037 0.000 0.934 333 S CB 0.139 63.309 63.200 -0.050 0.000 0.778 333 S HN 0.384 nan 8.310 nan 0.000 0.517 334 D N 0.587 120.952 120.400 -0.058 0.000 2.432 334 D HA 0.530 5.169 4.640 -0.003 0.000 0.258 334 D C 0.692 177.031 176.300 0.064 0.000 1.146 334 D CA -0.084 53.909 54.000 -0.013 0.000 1.015 334 D CB 1.200 41.965 40.800 -0.058 0.000 1.107 334 D HN 0.360 nan 8.370 nan 0.000 0.529 335 G N -0.795 108.057 108.800 0.085 0.000 3.102 335 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.204 335 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.204 335 G C 0.935 175.883 174.900 0.080 0.000 1.155 335 G CA -0.178 44.975 45.100 0.089 0.000 0.931 335 G HN 0.258 nan 8.290 nan 0.000 0.691 336 K N 0.768 121.220 120.400 0.086 0.000 2.076 336 K HA 0.125 4.444 4.320 -0.003 0.000 0.204 336 K C 1.365 177.991 176.600 0.044 0.000 1.051 336 K CA 1.085 57.409 56.287 0.061 0.000 0.949 336 K CB 0.148 32.685 32.500 0.061 0.000 0.726 336 K HN 0.100 nan 8.250 nan 0.000 0.443 337 E N 0.107 120.341 120.200 0.056 0.000 2.601 337 E HA 0.110 4.458 4.350 -0.003 0.000 0.219 337 E C -0.380 176.045 176.600 -0.291 0.000 0.964 337 E CA 0.110 56.456 56.400 -0.091 0.000 1.050 337 E CB 0.569 30.191 29.700 -0.130 0.000 1.068 337 E HN 0.336 nan 8.360 nan 0.000 0.496 338 H N 0.181 119.228 119.070 -0.038 0.000 2.489 338 H HA 0.521 5.075 4.556 -0.002 0.000 0.343 338 H C -0.389 174.931 175.328 -0.012 0.000 1.086 338 H CA -0.317 55.695 56.048 -0.060 0.000 1.198 338 H CB 1.631 31.364 29.762 -0.049 0.000 1.490 338 H HN -0.150 nan 8.280 nan 0.000 0.504 339 L N 1.872 123.141 121.223 0.076 0.000 2.342 339 L HA 0.337 4.675 4.340 -0.003 0.000 0.271 339 L C 1.088 178.101 176.870 0.238 0.000 1.008 339 L CA -0.544 54.381 54.840 0.142 0.000 0.818 339 L CB 2.208 44.350 42.059 0.140 0.000 1.296 339 L HN 0.717 nan 8.230 nan 0.000 0.427 340 E N 0.518 120.885 120.200 0.278 0.000 2.158 340 E HA -0.089 4.259 4.350 -0.003 0.000 0.191 340 E C 0.114 176.960 176.600 0.410 0.000 0.982 340 E CA 0.664 57.310 56.400 0.411 0.000 0.823 340 E CB 0.460 30.434 29.700 0.457 0.000 0.766 340 E HN 0.485 nan 8.360 nan 0.000 0.468 341 E N 0.556 120.892 120.200 0.227 0.000 2.114 341 E HA 0.273 4.621 4.350 -0.003 0.000 0.266 341 E C -1.054 175.552 176.600 0.010 0.000 0.896 341 E CA -0.493 55.865 56.400 -0.071 0.000 0.750 341 E CB 0.525 30.244 29.700 0.032 0.000 1.121 341 E HN -0.059 nan 8.360 nan 0.000 0.413 342 F N 0.554 120.329 119.950 -0.291 0.000 2.706 342 F HA 0.701 5.227 4.527 -0.002 0.000 0.328 342 F C -1.082 174.621 175.800 -0.162 0.000 1.123 342 F CA -1.036 56.874 58.000 -0.149 0.000 0.978 342 F CB 1.486 40.444 39.000 -0.070 0.000 1.404 342 F HN 0.025 nan 8.300 nan 0.000 0.497 343 T N 2.670 117.238 114.554 0.024 0.000 2.840 343 T HA 0.456 4.805 4.350 -0.003 0.000 0.287 343 T C -0.891 173.867 174.700 0.097 0.000 0.991 343 T CA -0.383 61.685 62.100 -0.054 0.000 0.964 343 T CB 1.166 70.049 68.868 0.025 0.000 0.954 343 T HN 0.804 nan 8.240 nan 0.000 0.438 344 M N 4.203 123.798 119.600 -0.008 0.000 2.300 344 M HA 0.618 5.097 4.480 -0.003 0.000 0.348 344 M C -1.251 175.101 176.300 0.086 0.000 1.151 344 M CA -1.178 54.191 55.300 0.116 0.000 1.046 344 M CB 1.103 33.750 32.600 0.078 0.000 1.647 344 M HN 0.572 nan 8.290 nan 0.000 0.451 345 L N 5.397 126.706 121.223 0.142 0.000 2.289 345 L HA 0.485 4.824 4.340 -0.003 0.000 0.285 345 L C -1.314 175.585 176.870 0.048 0.000 1.049 345 L CA 0.267 55.160 54.840 0.088 0.000 0.804 345 L CB 1.130 43.235 42.059 0.076 0.000 1.195 345 L HN 0.844 nan 8.230 nan 0.000 0.428 346 N N 4.347 123.022 118.700 -0.042 0.000 2.504 346 N HA 0.491 5.230 4.740 -0.003 0.000 0.280 346 N C -1.324 174.083 175.510 -0.172 0.000 1.052 346 N CA -0.741 52.223 53.050 -0.144 0.000 0.887 346 N CB 0.886 39.287 38.487 -0.144 0.000 1.323 346 N HN 0.554 nan 8.380 nan 0.000 0.509 347 F N 2.265 122.019 119.950 -0.327 0.000 2.440 347 F HA 0.856 5.381 4.527 -0.003 0.000 0.328 347 F C -0.167 175.586 175.800 -0.078 0.000 1.070 347 F CA -1.082 56.696 58.000 -0.370 0.000 1.011 347 F CB 0.625 39.006 39.000 -1.032 0.000 1.226 347 F HN 0.419 nan 8.300 nan 0.000 0.491 348 C N 1.186 120.658 119.300 0.287 0.000 3.285 348 C HA 0.742 5.201 4.460 -0.003 0.000 0.325 348 C C -1.296 173.950 174.990 0.427 0.000 1.304 348 C CA -0.730 58.448 59.018 0.267 0.000 1.319 348 C CB 1.191 28.936 27.740 0.008 0.000 1.640 348 C HN 1.238 nan 8.230 nan 0.000 0.477 349 Q N 1.706 121.725 119.800 0.365 0.000 2.397 349 Q HA 0.794 5.132 4.340 -0.003 0.000 0.275 349 Q C -1.481 174.663 176.000 0.240 0.000 1.090 349 Q CA -0.594 55.359 55.803 0.250 0.000 0.809 349 Q CB 2.208 31.080 28.738 0.224 0.000 1.362 349 Q HN 0.956 nan 8.270 nan 0.000 0.431 350 M N 3.172 122.874 119.600 0.170 0.000 2.446 350 M HA 0.646 5.124 4.480 -0.003 0.000 0.294 350 M C -0.399 175.979 176.300 0.131 0.000 1.158 350 M CA 0.499 55.919 55.300 0.199 0.000 0.899 350 M CB 1.883 34.591 32.600 0.179 0.000 1.687 350 M HN 0.902 nan 8.290 nan 0.000 0.455 351 G N 2.052 110.931 108.800 0.133 0.000 2.594 351 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.217 351 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.217 351 G C -1.053 173.891 174.900 0.072 0.000 1.163 351 G CA -0.246 44.907 45.100 0.089 0.000 1.074 351 G HN 0.830 nan 8.290 nan 0.000 0.589 352 S N 1.107 116.837 115.700 0.050 0.000 2.565 352 S HA 0.495 4.964 4.470 -0.003 0.000 0.276 352 S C 1.301 175.925 174.600 0.040 0.000 1.326 352 S CA 1.428 59.651 58.200 0.038 0.000 1.045 352 S CB 0.984 64.199 63.200 0.025 0.000 0.918 352 S HN 2.617 nan 8.310 nan 0.000 0.505 353 G N 0.778 109.601 108.800 0.038 0.000 2.136 353 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.242 353 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.242 353 G C 0.184 175.120 174.900 0.060 0.000 0.989 353 G CA -0.102 45.023 45.100 0.042 0.000 0.682 353 G HN 0.775 nan 8.290 nan 0.000 0.522 354 C N 2.873 122.208 119.300 0.059 0.000 2.861 354 C HA 0.597 5.055 4.460 -0.003 0.000 0.542 354 C C 1.389 176.393 174.990 0.024 0.000 1.074 354 C CA 0.075 59.131 59.018 0.063 0.000 1.232 354 C CB -2.040 25.746 27.740 0.077 0.000 1.433 354 C HN 0.764 nan 8.230 nan 0.000 0.606 355 T N -2.121 112.455 114.554 0.037 0.000 2.945 355 T HA 0.353 4.701 4.350 -0.003 0.000 0.286 355 T C 1.059 175.777 174.700 0.030 0.000 1.025 355 T CA -0.726 61.387 62.100 0.021 0.000 1.039 355 T CB 1.354 70.239 68.868 0.028 0.000 1.068 355 T HN 0.498 nan 8.240 nan 0.000 0.497 356 R N 0.417 120.924 120.500 0.012 0.000 2.096 356 R HA -0.129 4.209 4.340 -0.003 0.000 0.235 356 R C 2.197 178.529 176.300 0.054 0.000 1.127 356 R CA 1.892 58.005 56.100 0.022 0.000 0.968 356 R CB -0.311 29.992 30.300 0.005 0.000 0.861 356 R HN 0.921 nan 8.270 nan 0.000 0.440 357 E N 0.012 120.242 120.200 0.051 0.000 2.077 357 E HA -0.215 4.134 4.350 -0.003 0.000 0.193 357 E C 1.301 177.952 176.600 0.086 0.000 0.989 357 E CA 1.359 57.797 56.400 0.063 0.000 0.800 357 E CB -0.010 29.719 29.700 0.049 0.000 0.746 357 E HN 0.386 nan 8.360 nan 0.000 0.452 358 N N 0.824 119.576 118.700 0.088 0.000 2.142 358 N HA -0.148 4.590 4.740 -0.003 0.000 0.186 358 N C 1.896 177.504 175.510 0.164 0.000 1.023 358 N CA 0.683 53.800 53.050 0.113 0.000 0.852 358 N CB -0.460 38.090 38.487 0.105 0.000 0.998 358 N HN 0.186 nan 8.380 nan 0.000 0.424 359 L N 2.047 123.372 121.223 0.170 0.000 1.989 359 L HA -0.156 4.182 4.340 -0.003 0.000 0.211 359 L C 1.849 178.858 176.870 0.232 0.000 1.071 359 L CA 1.815 56.794 54.840 0.230 0.000 0.749 359 L CB -0.719 41.435 42.059 0.160 0.000 0.890 359 L HN 0.169 nan 8.230 nan 0.000 0.431 360 E N -1.192 119.112 120.200 0.173 0.000 2.110 360 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 360 E C 2.255 178.967 176.600 0.188 0.000 0.988 360 E CA 1.261 57.772 56.400 0.183 0.000 0.804 360 E CB -0.217 29.574 29.700 0.152 0.000 0.745 360 E HN 0.605 nan 8.360 nan 0.000 0.458 361 S N 0.714 116.509 115.700 0.157 0.000 2.368 361 S HA -0.138 4.330 4.470 -0.003 0.000 0.225 361 S C 2.008 176.687 174.600 0.133 0.000 1.030 361 S CA 0.810 59.092 58.200 0.136 0.000 0.999 361 S CB -0.173 63.090 63.200 0.105 0.000 0.844 361 S HN 0.171 nan 8.310 nan 0.000 0.459 362 I N 1.028 121.685 120.570 0.146 0.000 2.202 362 I HA -0.145 4.023 4.170 -0.003 0.000 0.242 362 I C 2.270 178.439 176.117 0.086 0.000 1.091 362 I CA 1.268 62.623 61.300 0.092 0.000 1.368 362 I CB -0.436 37.600 38.000 0.061 0.000 1.058 362 I HN 0.303 nan 8.210 nan 0.000 0.410 363 I N 0.485 121.176 120.570 0.202 0.000 2.151 363 I HA -0.337 3.831 4.170 -0.003 0.000 0.243 363 I C 2.573 178.662 176.117 -0.047 0.000 1.080 363 I CA 1.834 63.259 61.300 0.208 0.000 1.339 363 I CB -0.614 37.548 38.000 0.271 0.000 1.039 363 I HN 0.272 nan 8.210 nan 0.000 0.409 364 T N -0.052 114.526 114.554 0.040 0.000 2.708 364 T HA -0.173 4.175 4.350 -0.003 0.000 0.266 364 T C 1.505 176.251 174.700 0.076 0.000 1.037 364 T CA 1.655 63.831 62.100 0.126 0.000 1.146 364 T CB -0.356 68.705 68.868 0.322 0.000 0.865 364 T HN 0.312 nan 8.240 nan 0.000 0.435 365 D N 0.677 121.135 120.400 0.096 0.000 2.117 365 D HA -0.054 4.584 4.640 -0.003 0.000 0.197 365 D C 1.683 178.006 176.300 0.039 0.000 0.987 365 D CA 0.618 54.692 54.000 0.122 0.000 0.829 365 D CB -0.506 40.399 40.800 0.174 0.000 0.961 365 D HN 0.284 nan 8.370 nan 0.000 0.460 366 F N 1.491 121.223 119.950 -0.364 0.000 2.046 366 F HA -0.124 4.401 4.527 -0.002 0.000 0.297 366 F C 2.047 177.467 175.800 -0.633 0.000 1.123 366 F CA 1.271 58.677 58.000 -0.990 0.000 1.199 366 F CB -0.620 37.798 39.000 -0.969 0.000 0.972 366 F HN -0.106 nan 8.300 nan 0.000 0.474 367 L N 0.062 120.889 121.223 -0.660 0.000 2.141 367 L HA -0.202 4.137 4.340 -0.003 0.000 0.209 367 L C 2.154 178.843 176.870 -0.301 0.000 1.094 367 L CA 1.019 55.472 54.840 -0.645 0.000 0.763 367 L CB -0.882 40.790 42.059 -0.645 0.000 0.908 367 L HN 0.171 nan 8.230 nan 0.000 0.437 368 N N -0.487 118.146 118.700 -0.111 0.000 2.244 368 N HA -0.207 4.532 4.740 -0.003 0.000 0.183 368 N C 1.804 177.280 175.510 -0.057 0.000 1.016 368 N CA 1.182 54.227 53.050 -0.009 0.000 0.866 368 N CB -0.327 38.207 38.487 0.079 0.000 0.980 368 N HN 0.446 nan 8.380 nan 0.000 0.430 369 H N 0.675 119.625 119.070 -0.200 0.000 2.357 369 H HA 0.138 4.693 4.556 -0.002 0.000 0.301 369 H C 1.850 177.025 175.328 -0.255 0.000 1.082 369 H CA 1.191 57.134 56.048 -0.175 0.000 1.342 369 H CB -0.168 29.509 29.762 -0.143 0.000 1.389 369 H HN 0.074 nan 8.280 nan 0.000 0.511 370 L N -0.571 120.403 121.223 -0.415 0.000 2.395 370 L HA 0.098 4.436 4.340 -0.003 0.000 0.218 370 L C 1.347 177.999 176.870 -0.363 0.000 1.130 370 L CA 0.633 55.190 54.840 -0.473 0.000 0.826 370 L CB -0.210 41.478 42.059 -0.617 0.000 0.941 370 L HN 0.692 nan 8.230 nan 0.000 0.451 371 G N 1.400 110.036 108.800 -0.274 0.000 2.212 371 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.255 371 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.255 371 G C -0.154 174.644 174.900 -0.170 0.000 1.062 371 G CA -0.150 44.833 45.100 -0.194 0.000 0.815 371 G HN 0.299 nan 8.290 nan 0.000 0.497 372 I N 0.459 120.940 120.570 -0.148 0.000 2.389 372 I HA 0.310 4.479 4.170 -0.003 0.000 0.288 372 I C -0.026 176.173 176.117 0.137 0.000 0.999 372 I CA -0.901 60.350 61.300 -0.082 0.000 1.129 372 I CB 1.628 39.515 38.000 -0.188 0.000 1.288 372 I HN 0.118 nan 8.210 nan 0.000 0.444 373 D N 6.485 127.010 120.400 0.210 0.000 2.345 373 D HA 0.479 5.118 4.640 -0.003 0.000 0.247 373 D C -0.956 175.583 176.300 0.398 0.000 1.108 373 D CA 0.497 54.642 54.000 0.242 0.000 0.894 373 D CB 0.655 41.528 40.800 0.121 0.000 1.203 373 D HN 0.267 nan 8.370 nan 0.000 0.430 374 F N -0.379 119.602 119.950 0.052 0.000 2.713 374 F HA 0.549 5.075 4.527 -0.002 0.000 0.311 374 F C -1.709 174.099 175.800 0.012 0.000 1.141 374 F CA -1.246 56.787 58.000 0.056 0.000 0.939 374 F CB 0.857 39.913 39.000 0.092 0.000 1.325 374 F HN 0.321 nan 8.300 nan 0.000 0.453 375 K N 1.757 122.174 120.400 0.028 0.000 2.469 375 K HA 0.770 5.089 4.320 -0.003 0.000 0.254 375 K C -1.939 174.765 176.600 0.174 0.000 0.939 375 K CA -0.816 55.434 56.287 -0.061 0.000 0.812 375 K CB 2.836 35.277 32.500 -0.099 0.000 1.301 375 K HN 0.807 nan 8.250 nan 0.000 0.433 376 I N 2.820 123.491 120.570 0.169 0.000 2.304 376 I HA 0.245 4.414 4.170 -0.003 0.000 0.291 376 I C -0.789 175.374 176.117 0.076 0.000 1.018 376 I CA -1.102 60.300 61.300 0.170 0.000 1.260 376 I CB 1.674 39.803 38.000 0.215 0.000 1.390 376 I HN 0.331 nan 8.210 nan 0.000 0.475 377 V N 5.160 125.106 119.914 0.052 0.000 2.555 377 V HA 0.505 4.623 4.120 -0.003 0.000 0.302 377 V C 0.712 176.817 176.094 0.018 0.000 1.038 377 V CA -0.784 61.531 62.300 0.025 0.000 0.887 377 V CB 1.774 33.606 31.823 0.016 0.000 0.991 377 V HN 0.864 nan 8.190 nan 0.000 0.434 378 G N 1.945 110.753 108.800 0.013 0.000 2.380 378 G HA2 0.424 4.382 3.960 -0.003 0.000 0.242 378 G HA3 0.424 4.382 3.960 -0.003 0.000 0.242 378 G C -0.729 174.175 174.900 0.006 0.000 1.298 378 G CA 0.469 45.574 45.100 0.007 0.000 0.878 378 G HN 0.770 nan 8.290 nan 0.000 0.542 379 D N -1.122 119.281 120.400 0.005 0.000 3.057 379 D HA 0.651 5.290 4.640 -0.003 0.000 0.328 379 D C -0.302 176.008 176.300 0.016 0.000 1.317 379 D CA 0.175 54.180 54.000 0.009 0.000 0.973 379 D CB 1.473 42.277 40.800 0.006 0.000 1.424 379 D HN 0.734 nan 8.370 nan 0.000 0.569 380 S N -1.282 114.433 115.700 0.025 0.000 2.596 380 S HA 0.785 5.254 4.470 -0.003 0.000 0.270 380 S C -0.889 173.745 174.600 0.056 0.000 1.155 380 S CA -0.554 57.672 58.200 0.042 0.000 0.827 380 S CB 0.675 63.898 63.200 0.039 0.000 1.130 380 S HN 1.216 nan 8.310 nan 0.000 0.467 381 C N 0.614 119.965 119.300 0.085 0.000 3.318 381 C HA 0.646 5.105 4.460 -0.003 0.000 0.322 381 C C 1.513 176.558 174.990 0.093 0.000 1.398 381 C CA -0.866 58.208 59.018 0.092 0.000 1.339 381 C CB 0.361 28.174 27.740 0.122 0.000 1.668 381 C HN 0.888 nan 8.230 nan 0.000 0.462 382 M N 1.204 120.846 119.600 0.071 0.000 2.080 382 M HA -0.088 4.391 4.480 -0.003 0.000 0.260 382 M C 2.078 178.396 176.300 0.030 0.000 1.068 382 M CA 1.868 57.197 55.300 0.048 0.000 1.109 382 M CB -1.384 31.238 32.600 0.036 0.000 1.342 382 M HN 0.793 nan 8.290 nan 0.000 0.405 383 V N -1.050 118.868 119.914 0.007 0.000 2.343 383 V HA -0.272 3.846 4.120 -0.003 0.000 0.247 383 V C 2.064 178.028 176.094 -0.217 0.000 1.051 383 V CA 1.849 64.060 62.300 -0.148 0.000 1.036 383 V CB -0.834 30.824 31.823 -0.275 0.000 0.654 383 V HN 0.306 nan 8.190 nan 0.000 0.451 384 Y N -0.715 119.645 120.300 0.100 0.000 2.539 384 Y HA 0.539 5.087 4.550 -0.002 0.000 0.284 384 Y C 1.378 177.332 175.900 0.090 0.000 1.134 384 Y CA 0.720 58.892 58.100 0.121 0.000 1.251 384 Y CB 0.624 39.153 38.460 0.115 0.000 1.260 384 Y HN 0.330 nan 8.280 nan 0.000 0.528 385 G N -1.197 107.726 108.800 0.205 0.000 2.564 385 G HA2 0.238 4.197 3.960 -0.003 0.000 0.139 385 G HA3 0.238 4.197 3.960 -0.003 0.000 0.139 385 G C -1.626 173.329 174.900 0.091 0.000 1.147 385 G CA -0.349 44.826 45.100 0.126 0.000 1.031 385 G HN -0.098 nan 8.290 nan 0.000 0.482 386 D N 0.380 120.816 120.400 0.061 0.000 3.293 386 D HA 0.051 4.690 4.640 -0.003 0.000 0.252 386 D C 0.358 176.672 176.300 0.024 0.000 1.073 386 D CA 1.735 55.757 54.000 0.037 0.000 0.957 386 D CB -1.347 39.467 40.800 0.023 0.000 0.987 386 D HN 0.987 nan 8.370 nan 0.000 0.422 387 T N -2.122 112.438 114.554 0.011 0.000 2.926 387 T HA 0.816 5.165 4.350 -0.003 0.000 0.289 387 T C 0.107 174.791 174.700 -0.027 0.000 1.054 387 T CA -1.157 60.929 62.100 -0.023 0.000 1.015 387 T CB 1.609 70.461 68.868 -0.026 0.000 1.167 387 T HN 0.175 nan 8.240 nan 0.000 0.526 388 L N 1.404 122.602 121.223 -0.043 0.000 2.307 388 L HA 0.564 4.902 4.340 -0.003 0.000 0.284 388 L C -0.709 176.137 176.870 -0.040 0.000 1.023 388 L CA -0.978 53.849 54.840 -0.022 0.000 0.810 388 L CB 1.328 43.386 42.059 -0.002 0.000 1.231 388 L HN 0.641 nan 8.230 nan 0.000 0.423 389 D N 2.062 122.449 120.400 -0.022 0.000 2.217 389 D HA 0.379 5.017 4.640 -0.003 0.000 0.243 389 D C -0.604 175.693 176.300 -0.005 0.000 1.054 389 D CA -0.201 53.775 54.000 -0.039 0.000 0.838 389 D CB 2.671 43.456 40.800 -0.025 0.000 1.162 389 D HN 0.020 nan 8.370 nan 0.000 0.472 390 V N 3.969 123.858 119.914 -0.041 0.000 2.333 390 V HA 0.345 4.464 4.120 -0.003 0.000 0.274 390 V C 0.101 176.232 176.094 0.062 0.000 1.028 390 V CA -0.503 61.825 62.300 0.047 0.000 0.851 390 V CB 0.746 32.550 31.823 -0.032 0.000 1.000 390 V HN 0.404 nan 8.190 nan 0.000 0.456 391 M N 3.738 123.415 119.600 0.129 0.000 2.436 391 M HA 0.451 4.930 4.480 -0.003 0.000 0.331 391 M C -0.655 175.741 176.300 0.161 0.000 1.135 391 M CA -0.644 54.716 55.300 0.099 0.000 0.987 391 M CB 1.441 34.069 32.600 0.048 0.000 1.687 391 M HN 0.772 nan 8.290 nan 0.000 0.445 392 H N 0.949 120.050 119.070 0.051 0.000 2.718 392 H HA 0.515 5.069 4.556 -0.003 0.000 0.295 392 H C 0.849 176.185 175.328 0.013 0.000 1.051 392 H CA 1.046 57.120 56.048 0.044 0.000 1.260 392 H CB 0.481 30.266 29.762 0.038 0.000 1.403 392 H HN 0.932 nan 8.280 nan 0.000 0.488 393 G N 4.619 113.259 108.800 -0.267 0.000 2.660 393 G HA2 -0.452 3.507 3.960 -0.003 0.000 0.321 393 G HA3 -0.452 3.507 3.960 -0.003 0.000 0.321 393 G C 0.824 175.703 174.900 -0.034 0.000 1.246 393 G CA 0.881 45.900 45.100 -0.136 0.000 1.000 393 G HN 0.777 nan 8.290 nan 0.000 0.550 394 D N 0.286 120.686 120.400 -0.000 0.000 2.328 394 D HA 0.369 5.008 4.640 -0.003 0.000 0.221 394 D C 0.878 177.196 176.300 0.029 0.000 1.072 394 D CA -0.042 53.967 54.000 0.014 0.000 0.850 394 D CB 0.167 40.974 40.800 0.012 0.000 0.922 394 D HN 0.506 nan 8.370 nan 0.000 0.516 395 L N 1.340 122.595 121.223 0.055 0.000 2.265 395 L HA 0.254 4.592 4.340 -0.003 0.000 0.288 395 L C -0.001 176.888 176.870 0.031 0.000 1.058 395 L CA -0.560 54.306 54.840 0.044 0.000 0.809 395 L CB 1.049 43.150 42.059 0.070 0.000 1.179 395 L HN -0.051 nan 8.230 nan 0.000 0.429 396 E N 4.641 124.832 120.200 -0.016 0.000 2.220 396 E HA 0.048 4.396 4.350 -0.003 0.000 0.272 396 E C 0.391 176.948 176.600 -0.072 0.000 1.099 396 E CA -0.034 56.339 56.400 -0.044 0.000 0.907 396 E CB 0.568 30.231 29.700 -0.062 0.000 1.022 396 E HN 0.832 nan 8.360 nan 0.000 0.428 397 L N 2.984 124.172 121.223 -0.059 0.000 2.162 397 L HA 0.066 4.405 4.340 -0.003 0.000 0.205 397 L C 1.206 177.888 176.870 -0.313 0.000 1.086 397 L CA 0.377 55.175 54.840 -0.070 0.000 0.778 397 L CB 0.124 42.221 42.059 0.064 0.000 0.928 397 L HN 0.325 nan 8.230 nan 0.000 0.446 398 S N -1.572 113.850 115.700 -0.463 0.000 2.537 398 S HA 0.473 4.941 4.470 -0.003 0.000 0.270 398 S C -0.923 173.442 174.600 -0.391 0.000 1.142 398 S CA -0.537 57.228 58.200 -0.724 0.000 0.870 398 S CB 1.974 64.191 63.200 -1.639 0.000 1.112 398 S HN -0.038 nan 8.310 nan 0.000 0.466 399 S N 1.969 117.476 115.700 -0.321 0.000 2.451 399 S HA 0.854 5.322 4.470 -0.003 0.000 0.301 399 S C -0.461 173.974 174.600 -0.276 0.000 1.116 399 S CA -0.409 57.653 58.200 -0.230 0.000 1.093 399 S CB 1.303 64.411 63.200 -0.154 0.000 1.017 399 S HN 1.016 nan 8.310 nan 0.000 0.482 400 A N 2.851 125.540 122.820 -0.218 0.000 2.435 400 A HA 0.872 5.191 4.320 -0.003 0.000 0.304 400 A C -1.251 176.227 177.584 -0.177 0.000 1.064 400 A CA -0.647 51.269 52.037 -0.201 0.000 0.727 400 A CB 1.313 20.241 19.000 -0.119 0.000 1.284 400 A HN 0.618 nan 8.150 nan 0.000 0.415 401 V N 1.468 121.267 119.914 -0.192 0.000 2.686 401 V HA 0.419 4.538 4.120 -0.003 0.000 0.306 401 V C -0.606 175.270 176.094 -0.363 0.000 1.065 401 V CA -0.633 61.523 62.300 -0.240 0.000 0.894 401 V CB 1.880 33.556 31.823 -0.245 0.000 1.004 401 V HN 0.694 nan 8.190 nan 0.000 0.424 402 V N 3.975 123.675 119.914 -0.358 0.000 2.348 402 V HA 0.613 4.731 4.120 -0.003 0.000 0.270 402 V C 1.004 176.695 176.094 -0.673 0.000 1.037 402 V CA 0.069 62.109 62.300 -0.434 0.000 0.872 402 V CB 0.954 32.649 31.823 -0.213 0.000 1.002 402 V HN 0.993 nan 8.190 nan 0.000 0.464 403 G N 6.277 114.318 108.800 -1.266 0.000 2.563 403 G HA2 0.590 4.548 3.960 -0.003 0.000 0.283 403 G HA3 0.590 4.548 3.960 -0.003 0.000 0.283 403 G C -2.569 172.012 174.900 -0.533 0.000 1.309 403 G CA -1.096 43.257 45.100 -1.245 0.000 1.022 403 G HN 0.577 nan 8.290 nan 0.000 0.501 404 P HA 0.447 nan 4.420 nan 0.000 0.276 404 P C -0.276 177.036 177.300 0.019 0.000 1.261 404 P CA -0.284 62.785 63.100 -0.052 0.000 0.800 404 P CB 0.971 32.729 31.700 0.097 0.000 1.066 405 I N -4.943 115.762 120.570 0.226 0.000 3.102 405 I HA 0.497 4.665 4.170 -0.003 0.000 0.310 405 I C -2.154 174.097 176.117 0.223 0.000 1.246 405 I CA -2.732 58.697 61.300 0.215 0.000 0.979 405 I CB 2.324 40.509 38.000 0.308 0.000 1.267 405 I HN 0.055 nan 8.210 nan 0.000 0.451 406 P HA -0.110 nan 4.420 nan 0.000 0.220 406 P C 1.665 179.041 177.300 0.128 0.000 1.148 406 P CA 0.798 63.968 63.100 0.118 0.000 0.803 406 P CB 0.268 32.015 31.700 0.078 0.000 0.782 407 L N 0.906 122.232 121.223 0.171 0.000 2.127 407 L HA -0.171 4.168 4.340 -0.003 0.000 0.211 407 L C 1.522 178.499 176.870 0.178 0.000 1.089 407 L CA 1.977 56.925 54.840 0.179 0.000 0.757 407 L CB -1.393 40.797 42.059 0.219 0.000 0.899 407 L HN -0.168 nan 8.230 nan 0.000 0.434 408 D N -0.506 120.034 120.400 0.234 0.000 2.172 408 D HA -0.264 4.375 4.640 -0.003 0.000 0.196 408 D C 2.269 178.599 176.300 0.050 0.000 0.999 408 D CA 1.357 55.452 54.000 0.159 0.000 0.856 408 D CB -0.178 40.820 40.800 0.331 0.000 0.934 408 D HN 0.382 nan 8.370 nan 0.000 0.453 409 R N 0.303 120.834 120.500 0.052 0.000 2.081 409 R HA -0.161 4.177 4.340 -0.003 0.000 0.235 409 R C 2.005 178.252 176.300 -0.088 0.000 1.131 409 R CA 1.276 57.375 56.100 -0.002 0.000 0.960 409 R CB -0.045 30.257 30.300 0.004 0.000 0.856 409 R HN -0.014 nan 8.270 nan 0.000 0.436 410 E N -0.628 119.485 120.200 -0.144 0.000 2.273 410 E HA -0.201 4.147 4.350 -0.003 0.000 0.198 410 E C 0.434 176.670 176.600 -0.608 0.000 1.002 410 E CA 1.327 57.500 56.400 -0.379 0.000 0.828 410 E CB -0.107 29.300 29.700 -0.488 0.000 0.747 410 E HN 0.419 nan 8.360 nan 0.000 0.491 411 W N -0.704 120.372 121.300 -0.373 0.000 3.123 411 W HA 0.427 5.086 4.660 -0.002 0.000 0.383 411 W C 1.037 177.410 176.519 -0.244 0.000 1.102 411 W CA 0.175 57.267 57.345 -0.422 0.000 1.865 411 W CB 0.480 29.408 29.460 -0.886 0.000 1.111 411 W HN 0.163 nan 8.180 nan 0.000 0.621 412 G N 1.467 110.246 108.800 -0.036 0.000 2.198 412 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.260 412 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.260 412 G C -0.242 174.684 174.900 0.044 0.000 1.025 412 G CA -0.231 44.867 45.100 -0.003 0.000 0.769 412 G HN 0.112 nan 8.290 nan 0.000 0.507 413 I N 0.399 121.007 120.570 0.064 0.000 2.378 413 I HA 0.443 4.612 4.170 -0.003 0.000 0.291 413 I C -0.219 175.978 176.117 0.134 0.000 0.992 413 I CA -0.659 60.712 61.300 0.119 0.000 1.154 413 I CB 1.788 39.893 38.000 0.176 0.000 1.315 413 I HN 0.041 nan 8.210 nan 0.000 0.448 414 D N 5.443 125.921 120.400 0.130 0.000 2.837 414 D HA 0.245 4.883 4.640 -0.003 0.000 0.340 414 D C -0.161 176.217 176.300 0.131 0.000 1.451 414 D CA 0.058 54.130 54.000 0.121 0.000 0.798 414 D CB 0.625 41.472 40.800 0.078 0.000 1.169 414 D HN 0.419 nan 8.370 nan 0.000 0.449 415 K N 0.336 120.845 120.400 0.181 0.000 2.400 415 K HA 0.558 4.877 4.320 -0.003 0.000 0.246 415 K C -2.684 174.053 176.600 0.230 0.000 0.995 415 K CA -1.963 54.427 56.287 0.172 0.000 0.840 415 K CB 2.041 34.633 32.500 0.153 0.000 1.293 415 K HN -0.129 nan 8.250 nan 0.000 0.445 416 P HA 0.058 nan 4.420 nan 0.000 0.269 416 P C -1.050 176.398 177.300 0.247 0.000 1.209 416 P CA -0.128 63.044 63.100 0.120 0.000 0.776 416 P CB 0.325 32.060 31.700 0.058 0.000 0.876 417 W N 3.014 124.351 121.300 0.062 0.000 3.118 417 W HA 0.672 5.331 4.660 -0.003 0.000 0.328 417 W C -1.952 174.590 176.519 0.039 0.000 1.239 417 W CA -1.224 56.152 57.345 0.053 0.000 1.176 417 W CB 0.475 29.965 29.460 0.049 0.000 1.433 417 W HN 0.285 nan 8.180 nan 0.000 0.562 418 I N 0.636 121.413 120.570 0.345 0.000 2.828 418 I HA 1.063 5.231 4.170 -0.003 0.000 0.302 418 I C -0.215 176.132 176.117 0.383 0.000 1.101 418 I CA -1.071 60.342 61.300 0.189 0.000 1.031 418 I CB 2.334 40.411 38.000 0.129 0.000 1.231 418 I HN 0.729 nan 8.210 nan 0.000 0.427 419 G N 2.225 111.141 108.800 0.194 0.000 2.547 419 G HA2 0.788 4.747 3.960 -0.003 0.000 0.291 419 G HA3 0.788 4.747 3.960 -0.003 0.000 0.291 419 G C -2.173 172.513 174.900 -0.358 0.000 1.471 419 G CA -0.325 44.724 45.100 -0.084 0.000 0.798 419 G HN 1.144 nan 8.290 nan 0.000 0.504 420 A N -0.972 121.367 122.820 -0.801 0.000 2.549 420 A HA 0.950 5.269 4.320 -0.003 0.000 0.297 420 A C -0.203 177.113 177.584 -0.445 0.000 1.061 420 A CA -0.027 51.653 52.037 -0.594 0.000 0.690 420 A CB 1.890 20.638 19.000 -0.420 0.000 1.287 420 A HN 2.107 nan 8.150 nan 0.000 0.402 421 G N 0.202 108.843 108.800 -0.265 0.000 2.530 421 G HA2 0.652 4.610 3.960 -0.003 0.000 0.316 421 G HA3 0.652 4.610 3.960 -0.003 0.000 0.316 421 G C -1.387 173.464 174.900 -0.081 0.000 1.298 421 G CA -0.337 44.710 45.100 -0.088 0.000 0.948 421 G HN 0.377 nan 8.290 nan 0.000 0.486 422 F N 0.713 120.672 119.950 0.016 0.000 2.532 422 F HA 0.618 5.143 4.527 -0.003 0.000 0.321 422 F C 0.799 176.662 175.800 0.105 0.000 1.089 422 F CA -0.772 57.276 58.000 0.079 0.000 0.926 422 F CB 2.675 41.781 39.000 0.177 0.000 1.168 422 F HN 0.589 nan 8.300 nan 0.000 0.459 423 G N 2.830 111.779 108.800 0.247 0.000 2.338 423 G HA2 0.407 4.366 3.960 -0.003 0.000 0.295 423 G HA3 0.407 4.366 3.960 -0.003 0.000 0.295 423 G C 0.498 175.528 174.900 0.217 0.000 1.132 423 G CA -0.316 44.917 45.100 0.222 0.000 0.922 423 G HN 0.625 nan 8.290 nan 0.000 0.427 424 L N 2.248 123.600 121.223 0.214 0.000 2.042 424 L HA -0.070 4.269 4.340 -0.003 0.000 0.210 424 L C 2.686 179.633 176.870 0.128 0.000 1.076 424 L CA 1.627 56.563 54.840 0.161 0.000 0.749 424 L CB -0.325 41.819 42.059 0.141 0.000 0.893 424 L HN 0.556 nan 8.230 nan 0.000 0.432 425 E N -0.866 119.414 120.200 0.133 0.000 2.110 425 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 425 E C 2.303 178.954 176.600 0.084 0.000 0.988 425 E CA 0.837 57.306 56.400 0.115 0.000 0.804 425 E CB -0.157 29.607 29.700 0.106 0.000 0.745 425 E HN 0.311 nan 8.360 nan 0.000 0.458 426 R N 0.352 120.880 120.500 0.046 0.000 2.080 426 R HA -0.131 4.207 4.340 -0.003 0.000 0.236 426 R C 2.474 178.772 176.300 -0.004 0.000 1.137 426 R CA 1.280 57.384 56.100 0.006 0.000 0.943 426 R CB -0.809 29.479 30.300 -0.021 0.000 0.846 426 R HN 0.234 nan 8.270 nan 0.000 0.431 427 L N 0.849 122.087 121.223 0.024 0.000 2.012 427 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 427 L C 2.620 179.434 176.870 -0.092 0.000 1.073 427 L CA 1.340 56.153 54.840 -0.045 0.000 0.748 427 L CB -0.570 41.473 42.059 -0.026 0.000 0.891 427 L HN 0.197 nan 8.230 nan 0.000 0.431 428 L N -0.225 120.999 121.223 0.002 0.000 2.046 428 L HA -0.252 4.087 4.340 -0.003 0.000 0.208 428 L C 2.768 179.634 176.870 -0.007 0.000 1.077 428 L CA 1.374 56.253 54.840 0.065 0.000 0.747 428 L CB -0.512 41.681 42.059 0.224 0.000 0.896 428 L HN 0.302 nan 8.230 nan 0.000 0.432 429 K N 0.098 120.537 120.400 0.065 0.000 2.032 429 K HA -0.192 4.127 4.320 -0.003 0.000 0.209 429 K C 1.985 178.495 176.600 -0.150 0.000 1.048 429 K CA 1.770 58.099 56.287 0.070 0.000 0.927 429 K CB -0.032 32.527 32.500 0.098 0.000 0.712 429 K HN 0.085 nan 8.250 nan 0.000 0.441 430 V N 1.606 121.384 119.914 -0.225 0.000 2.270 430 V HA -0.244 3.875 4.120 -0.003 0.000 0.245 430 V C 2.488 178.348 176.094 -0.390 0.000 1.043 430 V CA 2.174 64.240 62.300 -0.391 0.000 1.014 430 V CB -0.529 30.923 31.823 -0.619 0.000 0.645 430 V HN 0.445 nan 8.190 nan 0.000 0.447 431 K N -0.721 119.431 120.400 -0.413 0.000 2.103 431 K HA -0.216 4.102 4.320 -0.003 0.000 0.207 431 K C 1.929 178.095 176.600 -0.724 0.000 1.048 431 K CA 1.792 57.755 56.287 -0.540 0.000 0.930 431 K CB -0.169 31.971 32.500 -0.601 0.000 0.716 431 K HN 0.602 nan 8.250 nan 0.000 0.444 432 H N -0.602 118.099 119.070 -0.615 0.000 2.551 432 H HA 0.017 4.571 4.556 -0.002 0.000 0.271 432 H C -0.112 174.823 175.328 -0.655 0.000 0.984 432 H CA 0.632 56.209 56.048 -0.785 0.000 1.164 432 H CB 0.441 29.416 29.762 -1.312 0.000 1.437 432 H HN 0.353 nan 8.280 nan 0.000 0.550 433 D N 0.158 120.328 120.400 -0.383 0.000 2.800 433 D HA -0.199 4.439 4.640 -0.003 0.000 0.232 433 D C -0.955 175.331 176.300 -0.022 0.000 1.137 433 D CA 0.176 54.079 54.000 -0.162 0.000 0.718 433 D CB -1.832 38.912 40.800 -0.093 0.000 1.084 433 D HN 0.050 nan 8.370 nan 0.000 0.432 434 F N 0.487 120.443 119.950 0.010 0.000 2.456 434 F HA 0.284 4.809 4.527 -0.002 0.000 0.358 434 F C 2.038 177.822 175.800 -0.026 0.000 1.095 434 F CA -0.459 57.532 58.000 -0.015 0.000 1.216 434 F CB 0.808 39.787 39.000 -0.036 0.000 1.125 434 F HN -0.141 nan 8.300 nan 0.000 0.549 435 K N 1.240 121.740 120.400 0.166 0.000 2.103 435 K HA -0.113 4.206 4.320 -0.003 0.000 0.204 435 K C 0.297 176.929 176.600 0.054 0.000 1.052 435 K CA 0.891 57.228 56.287 0.083 0.000 0.945 435 K CB -0.021 32.514 32.500 0.058 0.000 0.722 435 K HN 0.518 nan 8.250 nan 0.000 0.443 436 N N 0.304 119.013 118.700 0.015 0.000 2.342 436 N HA 0.149 4.887 4.740 -0.003 0.000 0.293 436 N C 0.313 175.795 175.510 -0.047 0.000 1.026 436 N CA -0.202 52.833 53.050 -0.025 0.000 0.857 436 N CB 1.294 39.740 38.487 -0.068 0.000 1.256 436 N HN -0.074 nan 8.380 nan 0.000 0.484 437 I N 2.782 123.347 120.570 -0.008 0.000 2.530 437 I HA -0.217 3.951 4.170 -0.003 0.000 0.257 437 I C 1.422 177.508 176.117 -0.051 0.000 1.179 437 I CA 1.237 62.538 61.300 0.002 0.000 1.440 437 I CB 0.110 38.111 38.000 0.002 0.000 1.087 437 I HN 0.633 nan 8.210 nan 0.000 0.440 438 K N 0.312 120.663 120.400 -0.082 0.000 2.281 438 K HA -0.162 4.156 4.320 -0.003 0.000 0.203 438 K C 1.945 178.395 176.600 -0.250 0.000 1.046 438 K CA 0.904 57.138 56.287 -0.088 0.000 0.938 438 K CB -0.123 32.369 32.500 -0.014 0.000 0.737 438 K HN 0.394 nan 8.250 nan 0.000 0.458 439 R N -0.128 120.045 120.500 -0.544 0.000 2.237 439 R HA -0.036 4.303 4.340 -0.003 0.000 0.219 439 R C 1.721 177.640 176.300 -0.635 0.000 1.080 439 R CA 1.040 56.570 56.100 -0.950 0.000 0.995 439 R CB 0.017 29.419 30.300 -1.497 0.000 0.875 439 R HN 0.135 nan 8.270 nan 0.000 0.462 440 A N 0.461 123.136 122.820 -0.241 0.000 2.348 440 A HA 0.400 4.718 4.320 -0.003 0.000 0.224 440 A C 0.801 178.411 177.584 0.043 0.000 1.227 440 A CA -0.025 52.044 52.037 0.054 0.000 0.885 440 A CB 0.350 19.491 19.000 0.235 0.000 0.933 440 A HN 0.219 nan 8.150 nan 0.000 0.506 441 A N 0.293 123.117 122.820 0.006 0.000 2.286 441 A HA 0.571 4.889 4.320 -0.003 0.000 0.286 441 A C 0.300 177.905 177.584 0.035 0.000 1.097 441 A CA -0.688 51.373 52.037 0.040 0.000 0.821 441 A CB 0.132 19.164 19.000 0.052 0.000 1.076 441 A HN 0.475 nan 8.150 nan 0.000 0.490 442 R N 0.681 121.207 120.500 0.042 0.000 2.494 442 R HA 0.248 4.587 4.340 -0.003 0.000 0.291 442 R C -0.148 176.185 176.300 0.054 0.000 0.953 442 R CA 0.813 56.939 56.100 0.043 0.000 1.098 442 R CB 0.040 30.367 30.300 0.045 0.000 0.911 442 R HN 0.625 nan 8.270 nan 0.000 0.407 443 S N 0.896 116.629 115.700 0.056 0.000 2.558 443 S HA 0.112 4.580 4.470 -0.003 0.000 0.277 443 S C -0.236 174.395 174.600 0.051 0.000 1.143 443 S CA -0.793 57.446 58.200 0.064 0.000 0.865 443 S CB 1.504 64.764 63.200 0.100 0.000 1.102 443 S HN 0.699 nan 8.310 nan 0.000 0.454 444 E N 1.158 121.374 120.200 0.027 0.000 2.472 444 E HA 0.150 4.498 4.350 -0.003 0.000 0.196 444 E C 0.864 177.434 176.600 -0.050 0.000 1.033 444 E CA 0.134 56.534 56.400 0.000 0.000 0.886 444 E CB 0.329 30.024 29.700 -0.007 0.000 0.944 444 E HN 0.433 nan 8.360 nan 0.000 0.492 445 S N -0.173 115.478 115.700 -0.081 0.000 2.503 445 S HA 0.112 4.580 4.470 -0.003 0.000 0.215 445 S C -0.379 173.879 174.600 -0.570 0.000 1.003 445 S CA 0.282 58.310 58.200 -0.285 0.000 0.910 445 S CB 0.270 63.302 63.200 -0.279 0.000 0.790 445 S HN 0.149 nan 8.310 nan 0.000 0.514 446 Y N -0.286 119.994 120.300 -0.033 0.000 2.492 446 Y HA 0.519 5.068 4.550 -0.002 0.000 0.346 446 Y C -1.022 174.858 175.900 -0.033 0.000 0.997 446 Y CA -1.448 56.612 58.100 -0.066 0.000 1.025 446 Y CB 1.241 39.608 38.460 -0.156 0.000 1.263 446 Y HN 0.070 nan 8.280 nan 0.000 0.454 447 Y N 3.629 123.931 120.300 0.003 0.000 2.326 447 Y HA 0.365 4.914 4.550 -0.003 0.000 0.329 447 Y C -0.094 175.713 175.900 -0.155 0.000 0.973 447 Y CA -1.308 56.748 58.100 -0.073 0.000 1.162 447 Y CB 0.826 39.232 38.460 -0.090 0.000 1.147 447 Y HN 0.768 nan 8.280 nan 0.000 0.456 448 N N 4.140 122.371 118.700 -0.782 0.000 2.710 448 N HA -0.211 4.528 4.740 -0.003 0.000 0.249 448 N C 0.938 176.242 175.510 -0.343 0.000 1.059 448 N CA 1.751 54.277 53.050 -0.873 0.000 0.720 448 N CB -1.248 36.466 38.487 -1.288 0.000 0.983 448 N HN 1.338 nan 8.380 nan 0.000 0.544 449 G N -1.767 106.854 108.800 -0.299 0.000 2.184 449 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.264 449 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.264 449 G C 0.111 174.958 174.900 -0.088 0.000 0.975 449 G CA 0.490 45.287 45.100 -0.505 0.000 0.642 449 G HN 0.519 nan 8.290 nan 0.000 0.536 450 I N 1.503 122.117 120.570 0.073 0.000 2.336 450 I HA 0.441 4.609 4.170 -0.003 0.000 0.292 450 I C 1.045 177.274 176.117 0.187 0.000 0.991 450 I CA -0.555 60.832 61.300 0.145 0.000 1.227 450 I CB 1.834 39.892 38.000 0.097 0.000 1.366 450 I HN 0.108 nan 8.210 nan 0.000 0.466 451 S N 3.227 119.014 115.700 0.145 0.000 2.563 451 S HA -0.034 4.435 4.470 -0.003 0.000 0.294 451 S C 1.352 175.873 174.600 -0.132 0.000 1.279 451 S CA 0.150 58.250 58.200 -0.166 0.000 1.069 451 S CB 0.298 63.427 63.200 -0.118 0.000 0.828 451 S HN 0.819 nan 8.310 nan 0.000 0.497 452 T N 1.682 116.111 114.554 -0.209 0.000 3.107 452 T HA 0.156 4.505 4.350 -0.003 0.000 0.249 452 T C 0.233 174.853 174.700 -0.134 0.000 1.096 452 T CA 0.009 62.027 62.100 -0.136 0.000 1.012 452 T CB -0.628 68.170 68.868 -0.117 0.000 0.977 452 T HN 0.648 nan 8.240 nan 0.000 0.527 453 N N 1.672 120.279 118.700 -0.156 0.000 3.083 453 N HA 0.477 5.215 4.740 -0.003 0.000 0.260 453 N C -0.690 174.775 175.510 -0.075 0.000 1.163 453 N CA -0.293 52.691 53.050 -0.110 0.000 1.060 453 N CB 0.481 38.898 38.487 -0.118 0.000 1.345 453 N HN 0.343 nan 8.380 nan 0.000 0.515 454 L N 0.000 121.184 121.223 -0.065 0.000 2.949 454 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 454 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 454 L CB 0.000 42.026 42.059 -0.054 0.000 0.961 454 L HN 0.000 nan 8.230 nan 0.000 0.502