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 3cwd_1_A DATA FIRST_RESID 208 DATA SEQUENCE SADLRALAKH LYDSYIKSFP LTKAKARAIL TGKTTDKSPF VIYDMNSLMM DATA SEQUENCE GEDXXXXXXX XXXXXXSKEV AIRIFQGCQF RSVEAVQEIT EYAKSIPGFV DATA SEQUENCE NLDLNDQVTL LKYGVHEIIY TMLASLMNKD GVLISEGQGF MTREFLKSLR DATA SEQUENCE KPFGDFMEPK FEFAVKFNAL ELDDSDLAIF IAVIILSGDR PGLLNVKPIE DATA SEQUENCE DIQDNLLQAL ELQLKLNHPE SSQLFAKLLQ KMTDLRQIVT EHVQLLQVIK DATA SEQUENCE KTETDMSLHP LLQEIYKDLY 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 208 S HA 0.000 nan 4.470 nan 0.000 0.327 208 S C 0.000 174.599 174.600 -0.002 0.000 1.055 208 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 208 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 209 A N 1.422 124.242 122.820 -0.000 0.000 1.968 209 A HA 0.059 4.377 4.320 -0.003 0.000 0.217 209 A C 1.428 179.016 177.584 0.008 0.000 1.169 209 A CA 2.050 54.089 52.037 0.003 0.000 0.638 209 A CB -0.845 18.156 19.000 0.002 0.000 0.812 209 A HN 0.598 nan 8.150 nan 0.000 0.446 210 D N 0.440 120.844 120.400 0.006 0.000 2.104 210 D HA -0.168 4.470 4.640 -0.003 0.000 0.194 210 D C 1.826 178.136 176.300 0.017 0.000 0.994 210 D CA 1.232 55.238 54.000 0.009 0.000 0.830 210 D CB -0.353 40.450 40.800 0.005 0.000 0.959 210 D HN 0.428 nan 8.370 nan 0.000 0.452 211 L N 0.132 121.363 121.223 0.014 0.000 2.093 211 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 211 L C 2.444 179.330 176.870 0.027 0.000 1.085 211 L CA 0.843 55.695 54.840 0.019 0.000 0.755 211 L CB -0.219 41.843 42.059 0.005 0.000 0.904 211 L HN -0.016 nan 8.230 nan 0.000 0.435 212 R N 0.259 120.770 120.500 0.018 0.000 2.075 212 R HA -0.049 4.289 4.340 -0.003 0.000 0.232 212 R C 2.268 178.593 176.300 0.041 0.000 1.126 212 R CA 1.434 57.546 56.100 0.020 0.000 0.963 212 R CB -1.070 29.235 30.300 0.007 0.000 0.858 212 R HN 0.317 nan 8.270 nan 0.000 0.435 213 A N 1.016 123.862 122.820 0.043 0.000 1.969 213 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 213 A C 2.150 179.791 177.584 0.096 0.000 1.169 213 A CA 0.921 52.995 52.037 0.061 0.000 0.635 213 A CB -0.400 18.622 19.000 0.036 0.000 0.810 213 A HN 0.216 nan 8.150 nan 0.000 0.445 214 L N -0.276 120.998 121.223 0.084 0.000 2.056 214 L HA 0.024 4.362 4.340 -0.003 0.000 0.207 214 L C 2.587 179.555 176.870 0.163 0.000 1.078 214 L CA 2.013 56.925 54.840 0.120 0.000 0.749 214 L CB -0.855 41.255 42.059 0.085 0.000 0.901 214 L HN 0.318 nan 8.230 nan 0.000 0.433 215 A N -0.215 122.678 122.820 0.122 0.000 1.851 215 A HA -0.289 4.029 4.320 -0.003 0.000 0.216 215 A C 2.356 180.037 177.584 0.162 0.000 1.195 215 A CA 2.159 54.269 52.037 0.122 0.000 0.622 215 A CB -0.792 18.247 19.000 0.064 0.000 0.831 215 A HN 0.420 nan 8.150 nan 0.000 0.444 216 K N -0.377 120.111 120.400 0.145 0.000 2.034 216 K HA -0.254 4.064 4.320 -0.003 0.000 0.214 216 K C 1.928 178.675 176.600 0.245 0.000 1.051 216 K CA 2.501 58.901 56.287 0.188 0.000 0.931 216 K CB -0.799 31.784 32.500 0.138 0.000 0.715 216 K HN 0.736 nan 8.250 nan 0.000 0.446 217 H N -0.169 118.980 119.070 0.131 0.000 2.290 217 H HA -0.045 4.510 4.556 -0.003 0.000 0.298 217 H C 1.878 177.298 175.328 0.152 0.000 1.087 217 H CA 2.389 58.506 56.048 0.114 0.000 1.291 217 H CB -0.305 29.498 29.762 0.069 0.000 1.369 217 H HN 0.169 nan 8.280 nan 0.000 0.492 218 L N -0.741 120.553 121.223 0.117 0.000 1.990 218 L HA -0.274 4.064 4.340 -0.003 0.000 0.213 218 L C 2.403 179.439 176.870 0.276 0.000 1.072 218 L CA 1.890 56.838 54.840 0.180 0.000 0.755 218 L CB -0.830 41.390 42.059 0.268 0.000 0.889 218 L HN 0.363 nan 8.230 nan 0.000 0.432 219 Y N 1.276 121.643 120.300 0.112 0.000 2.081 219 Y HA -0.340 4.208 4.550 -0.003 0.000 0.280 219 Y C 2.413 178.402 175.900 0.149 0.000 1.163 219 Y CA 1.983 60.132 58.100 0.082 0.000 1.135 219 Y CB -0.432 38.043 38.460 0.026 0.000 0.970 219 Y HN 0.233 nan 8.280 nan 0.000 0.498 220 D N -0.527 119.881 120.400 0.013 0.000 2.116 220 D HA -0.194 4.444 4.640 -0.003 0.000 0.193 220 D C 2.424 178.671 176.300 -0.087 0.000 0.998 220 D CA 2.061 56.017 54.000 -0.073 0.000 0.836 220 D CB -0.545 40.270 40.800 0.024 0.000 0.951 220 D HN 0.537 nan 8.370 nan 0.000 0.449 221 S N -0.453 115.206 115.700 -0.068 0.000 2.406 221 S HA -0.176 4.292 4.470 -0.003 0.000 0.228 221 S C 2.087 176.757 174.600 0.117 0.000 1.020 221 S CA 0.445 58.635 58.200 -0.017 0.000 0.965 221 S CB -0.800 62.337 63.200 -0.106 0.000 0.798 221 S HN 0.348 nan 8.310 nan 0.000 0.488 222 Y N 3.031 123.378 120.300 0.080 0.000 2.097 222 Y HA -0.174 4.373 4.550 -0.004 0.000 0.282 222 Y C 2.019 177.879 175.900 -0.067 0.000 1.152 222 Y CA 1.507 59.589 58.100 -0.030 0.000 1.136 222 Y CB -0.512 37.920 38.460 -0.046 0.000 0.975 222 Y HN 0.114 nan 8.280 nan 0.000 0.498 223 I N 0.932 121.498 120.570 -0.007 0.000 2.151 223 I HA -0.349 3.819 4.170 -0.003 0.000 0.243 223 I C 2.296 178.332 176.117 -0.135 0.000 1.080 223 I CA 1.689 62.919 61.300 -0.118 0.000 1.339 223 I CB -1.408 36.459 38.000 -0.221 0.000 1.039 223 I HN 0.317 nan 8.210 nan 0.000 0.409 224 K N 0.179 120.494 120.400 -0.140 0.000 2.057 224 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 224 K C 2.268 178.723 176.600 -0.241 0.000 1.049 224 K CA 1.646 57.844 56.287 -0.149 0.000 0.931 224 K CB -0.102 32.327 32.500 -0.117 0.000 0.714 224 K HN 0.181 nan 8.250 nan 0.000 0.440 225 S N -0.016 115.442 115.700 -0.405 0.000 2.414 225 S HA 0.042 4.510 4.470 -0.003 0.000 0.227 225 S C 0.035 174.131 174.600 -0.841 0.000 1.022 225 S CA 0.651 58.428 58.200 -0.705 0.000 0.958 225 S CB 0.088 62.670 63.200 -1.031 0.000 0.797 225 S HN 0.066 nan 8.310 nan 0.000 0.493 226 F N 1.196 120.955 119.950 -0.318 0.000 2.382 226 F HA 0.415 4.940 4.527 -0.003 0.000 0.361 226 F C -2.058 173.594 175.800 -0.247 0.000 1.109 226 F CA -2.644 55.145 58.000 -0.351 0.000 1.031 226 F CB 1.094 39.724 39.000 -0.616 0.000 1.234 226 F HN -0.090 nan 8.300 nan 0.000 0.445 227 P HA -0.107 nan 4.420 nan 0.000 0.218 227 P C -0.028 177.276 177.300 0.007 0.000 1.149 227 P CA 0.983 64.075 63.100 -0.013 0.000 0.817 227 P CB 0.511 32.206 31.700 -0.008 0.000 0.785 228 L N 0.440 121.672 121.223 0.014 0.000 2.316 228 L HA 0.347 4.685 4.340 -0.003 0.000 0.280 228 L C 0.296 177.178 176.870 0.020 0.000 1.006 228 L CA -0.568 54.286 54.840 0.023 0.000 0.836 228 L CB 0.719 42.794 42.059 0.027 0.000 1.221 228 L HN -0.121 nan 8.230 nan 0.000 0.418 229 T N 0.172 114.760 114.554 0.057 0.000 2.847 229 T HA 0.237 4.585 4.350 -0.003 0.000 0.279 229 T C 1.063 175.834 174.700 0.120 0.000 0.984 229 T CA -0.371 61.799 62.100 0.116 0.000 0.988 229 T CB 1.004 69.976 68.868 0.173 0.000 1.040 229 T HN 0.643 nan 8.240 nan 0.000 0.528 230 K N 0.248 120.744 120.400 0.160 0.000 2.097 230 K HA -0.050 4.268 4.320 -0.003 0.000 0.205 230 K C 2.454 179.120 176.600 0.110 0.000 1.050 230 K CA 1.123 57.488 56.287 0.130 0.000 0.938 230 K CB -0.834 31.751 32.500 0.141 0.000 0.718 230 K HN 0.724 nan 8.250 nan 0.000 0.442 231 A N 1.562 124.454 122.820 0.120 0.000 1.873 231 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 231 A C 1.982 179.614 177.584 0.080 0.000 1.193 231 A CA 2.070 54.164 52.037 0.096 0.000 0.629 231 A CB -0.481 18.584 19.000 0.109 0.000 0.826 231 A HN 0.299 nan 8.150 nan 0.000 0.447 232 K N -0.482 119.969 120.400 0.084 0.000 2.002 232 K HA -0.019 4.299 4.320 -0.003 0.000 0.209 232 K C 2.322 178.963 176.600 0.068 0.000 1.048 232 K CA 1.286 57.615 56.287 0.070 0.000 0.930 232 K CB -0.408 32.132 32.500 0.067 0.000 0.714 232 K HN 0.440 nan 8.250 nan 0.000 0.438 233 A N 1.182 124.048 122.820 0.077 0.000 1.948 233 A HA -0.211 4.107 4.320 -0.003 0.000 0.220 233 A C 2.044 179.674 177.584 0.077 0.000 1.177 233 A CA 1.666 53.753 52.037 0.083 0.000 0.636 233 A CB -0.384 18.670 19.000 0.090 0.000 0.815 233 A HN 0.083 nan 8.150 nan 0.000 0.449 234 R N -0.352 120.191 120.500 0.071 0.000 2.075 234 R HA 0.083 4.421 4.340 -0.003 0.000 0.232 234 R C 2.392 178.717 176.300 0.042 0.000 1.126 234 R CA 1.399 57.534 56.100 0.059 0.000 0.963 234 R CB -1.315 29.019 30.300 0.057 0.000 0.858 234 R HN 0.502 nan 8.270 nan 0.000 0.435 235 A N 0.401 123.246 122.820 0.042 0.000 1.930 235 A HA -0.087 4.231 4.320 -0.003 0.000 0.217 235 A C 2.221 179.817 177.584 0.021 0.000 1.175 235 A CA 1.268 53.323 52.037 0.030 0.000 0.627 235 A CB -0.508 18.512 19.000 0.034 0.000 0.815 235 A HN 0.231 nan 8.150 nan 0.000 0.443 236 I N -0.722 119.866 120.570 0.030 0.000 2.163 236 I HA -0.199 3.969 4.170 -0.003 0.000 0.240 236 I C 2.179 178.290 176.117 -0.010 0.000 1.081 236 I CA 0.719 62.031 61.300 0.021 0.000 1.353 236 I CB -0.324 37.704 38.000 0.047 0.000 1.054 236 I HN 0.185 nan 8.210 nan 0.000 0.407 237 L N 0.693 121.919 121.223 0.004 0.000 2.131 237 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 237 L C 2.615 179.454 176.870 -0.051 0.000 1.092 237 L CA 2.354 57.176 54.840 -0.029 0.000 0.759 237 L CB -1.544 40.540 42.059 0.041 0.000 0.903 237 L HN 0.453 nan 8.230 nan 0.000 0.435 238 T N -4.459 110.083 114.554 -0.021 0.000 3.107 238 T HA 0.310 4.658 4.350 -0.003 0.000 0.249 238 T C 1.337 176.019 174.700 -0.030 0.000 1.096 238 T CA 0.402 62.489 62.100 -0.022 0.000 1.012 238 T CB 0.063 68.929 68.868 -0.003 0.000 0.977 238 T HN 0.416 nan 8.240 nan 0.000 0.527 239 G N 2.080 110.858 108.800 -0.037 0.000 2.147 239 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.244 239 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.244 239 G C 0.530 175.419 174.900 -0.017 0.000 1.005 239 G CA 0.202 45.281 45.100 -0.035 0.000 0.713 239 G HN 0.531 nan 8.290 nan 0.000 0.515 240 K N -0.080 120.315 120.400 -0.008 0.000 2.493 240 K HA 0.192 4.510 4.320 -0.003 0.000 0.207 240 K C 1.728 178.332 176.600 0.006 0.000 1.033 240 K CA 0.589 56.876 56.287 -0.000 0.000 1.161 240 K CB 0.677 33.179 32.500 0.004 0.000 0.873 240 K HN 0.365 nan 8.250 nan 0.000 0.491 241 T N -0.723 113.835 114.554 0.006 0.000 2.925 241 T HA -0.080 4.268 4.350 -0.003 0.000 0.245 241 T C 1.305 176.013 174.700 0.015 0.000 1.025 241 T CA 2.040 64.148 62.100 0.014 0.000 1.149 241 T CB 0.120 68.998 68.868 0.017 0.000 0.866 241 T HN 0.313 nan 8.240 nan 0.000 0.437 242 T N 0.525 115.086 114.554 0.011 0.000 11.026 242 T HA -0.148 4.200 4.350 -0.003 0.000 0.370 242 T C -0.397 174.313 174.700 0.017 0.000 1.769 242 T CA 1.334 63.442 62.100 0.012 0.000 2.867 242 T CB -1.849 67.027 68.868 0.013 0.000 2.395 242 T HN 0.515 nan 8.240 nan 0.000 0.767 243 D N 3.222 123.635 120.400 0.021 0.000 2.662 243 D HA 0.296 4.934 4.640 -0.003 0.000 0.228 243 D C 0.838 177.156 176.300 0.030 0.000 1.093 243 D CA 0.638 54.654 54.000 0.027 0.000 1.075 243 D CB 0.150 40.969 40.800 0.032 0.000 1.122 243 D HN 0.620 nan 8.370 nan 0.000 0.475 244 K N 0.151 120.568 120.400 0.027 0.000 2.086 244 K HA -0.281 4.037 4.320 -0.003 0.000 0.169 244 K C -0.847 175.769 176.600 0.027 0.000 1.526 244 K CA 1.145 57.450 56.287 0.031 0.000 0.602 244 K CB -0.672 31.854 32.500 0.043 0.000 0.605 244 K HN 0.350 nan 8.250 nan 0.000 0.921 245 S N 1.033 116.755 115.700 0.037 0.000 2.584 245 S HA 0.329 4.797 4.470 -0.003 0.000 0.280 245 S C -2.810 171.828 174.600 0.064 0.000 1.162 245 S CA -1.044 57.173 58.200 0.029 0.000 0.951 245 S CB 2.059 65.261 63.200 0.004 0.000 1.108 245 S HN 0.510 nan 8.310 nan 0.000 0.464 246 P HA 0.164 nan 4.420 nan 0.000 0.267 246 P C -0.535 176.881 177.300 0.194 0.000 1.200 246 P CA -0.286 62.908 63.100 0.158 0.000 0.772 246 P CB 0.283 32.097 31.700 0.190 0.000 0.855 247 F N 2.997 123.006 119.950 0.099 0.000 2.538 247 F HA 0.072 4.597 4.527 -0.004 0.000 0.371 247 F C 0.089 175.979 175.800 0.150 0.000 1.087 247 F CA 0.146 58.205 58.000 0.099 0.000 1.250 247 F CB 0.446 39.486 39.000 0.065 0.000 1.110 247 F HN 0.020 nan 8.300 nan 0.000 0.570 248 V N 7.995 127.888 119.914 -0.034 0.000 2.465 248 V HA 0.274 4.392 4.120 -0.003 0.000 0.279 248 V C 0.205 176.411 176.094 0.188 0.000 1.045 248 V CA -0.609 61.797 62.300 0.178 0.000 0.938 248 V CB 1.286 33.211 31.823 0.171 0.000 0.986 248 V HN 0.506 nan 8.190 nan 0.000 0.467 249 I N 6.024 126.711 120.570 0.194 0.000 2.382 249 I HA 0.331 4.499 4.170 -0.003 0.000 0.285 249 I C -0.019 176.004 176.117 -0.157 0.000 1.007 249 I CA -0.336 60.943 61.300 -0.036 0.000 1.142 249 I CB 0.978 38.976 38.000 -0.002 0.000 1.289 249 I HN 0.853 nan 8.210 nan 0.000 0.453 250 Y N 3.181 123.283 120.300 -0.330 0.000 2.540 250 Y HA 0.432 4.980 4.550 -0.004 0.000 0.257 250 Y C -0.211 175.429 175.900 -0.433 0.000 1.090 250 Y CA -0.713 57.230 58.100 -0.261 0.000 1.242 250 Y CB 0.290 38.701 38.460 -0.081 0.000 1.325 250 Y HN 0.506 nan 8.280 nan 0.000 0.544 251 D N -1.684 118.064 120.400 -1.086 0.000 2.865 251 D HA 0.098 4.737 4.640 -0.003 0.000 0.343 251 D C 0.465 176.349 176.300 -0.693 0.000 1.372 251 D CA -0.570 52.975 54.000 -0.757 0.000 0.862 251 D CB 0.427 41.062 40.800 -0.275 0.000 1.425 251 D HN -0.060 nan 8.370 nan 0.000 0.501 252 M N 0.527 120.007 119.600 -0.199 0.000 2.065 252 M HA -0.017 4.461 4.480 -0.003 0.000 0.259 252 M C 1.460 177.691 176.300 -0.115 0.000 1.071 252 M CA 1.852 57.120 55.300 -0.054 0.000 1.109 252 M CB -1.161 31.462 32.600 0.038 0.000 1.313 252 M HN 0.434 nan 8.290 nan 0.000 0.408 253 N N -0.243 118.382 118.700 -0.126 0.000 2.149 253 N HA -0.126 4.612 4.740 -0.003 0.000 0.188 253 N C 1.748 177.184 175.510 -0.123 0.000 1.019 253 N CA 1.857 54.848 53.050 -0.099 0.000 0.857 253 N CB -0.719 37.730 38.487 -0.064 0.000 0.997 253 N HN 0.552 nan 8.380 nan 0.000 0.426 254 S N 0.800 116.334 115.700 -0.275 0.000 2.387 254 S HA -0.041 4.427 4.470 -0.003 0.000 0.226 254 S C 2.039 176.606 174.600 -0.055 0.000 1.026 254 S CA 0.353 58.453 58.200 -0.168 0.000 0.972 254 S CB -0.656 62.188 63.200 -0.593 0.000 0.814 254 S HN 0.180 nan 8.310 nan 0.000 0.477 255 L N 1.225 122.319 121.223 -0.216 0.000 2.043 255 L HA -0.026 4.312 4.340 -0.003 0.000 0.212 255 L C 2.530 179.346 176.870 -0.090 0.000 1.075 255 L CA 1.934 56.703 54.840 -0.118 0.000 0.752 255 L CB -0.630 41.400 42.059 -0.050 0.000 0.891 255 L HN 0.321 nan 8.230 nan 0.000 0.432 256 M N -1.927 117.624 119.600 -0.081 0.000 2.099 256 M HA -0.217 4.261 4.480 -0.003 0.000 0.262 256 M C 2.270 178.502 176.300 -0.113 0.000 1.067 256 M CA 1.984 57.239 55.300 -0.075 0.000 1.124 256 M CB -0.285 32.287 32.600 -0.047 0.000 1.353 256 M HN 0.237 nan 8.290 nan 0.000 0.410 257 M N -0.351 119.191 119.600 -0.096 0.000 2.279 257 M HA -0.066 4.412 4.480 -0.003 0.000 0.264 257 M C 1.248 177.222 176.300 -0.543 0.000 1.062 257 M CA 0.908 56.123 55.300 -0.142 0.000 1.099 257 M CB -0.631 32.040 32.600 0.119 0.000 1.394 257 M HN 0.361 nan 8.290 nan 0.000 0.426 258 G N 1.716 110.090 108.800 -0.709 0.000 3.084 258 G HA2 0.012 3.970 3.960 -0.003 0.000 0.254 258 G HA3 0.012 3.970 3.960 -0.003 0.000 0.254 258 G C -0.345 174.295 174.900 -0.434 0.000 0.834 258 G CA 0.078 44.638 45.100 -0.900 0.000 1.999 258 G HN 0.250 nan 8.290 nan 0.000 0.611 259 E N 1.199 121.176 120.200 -0.372 0.000 2.182 259 E HA 0.245 4.593 4.350 -0.003 0.000 0.258 259 E C -0.653 175.840 176.600 -0.179 0.000 0.879 259 E CA -0.455 55.818 56.400 -0.212 0.000 0.754 259 E CB 1.832 31.441 29.700 -0.152 0.000 1.162 259 E HN 0.692 nan 8.360 nan 0.000 0.419 275 K N 0.864 121.257 120.400 -0.011 0.000 1.614 275 K HA -0.211 4.107 4.320 -0.003 0.000 0.598 275 K C -0.093 176.495 176.600 -0.021 0.000 1.905 275 K CA 0.970 57.248 56.287 -0.015 0.000 0.893 275 K CB -0.531 31.960 32.500 -0.015 0.000 1.564 275 K HN 0.616 nan 8.250 nan 0.000 0.601 276 E N 0.359 120.538 120.200 -0.035 0.000 2.222 276 E HA 0.304 4.652 4.350 -0.003 0.000 0.272 276 E C 0.959 177.519 176.600 -0.066 0.000 0.982 276 E CA -0.231 56.142 56.400 -0.045 0.000 0.842 276 E CB 1.494 31.161 29.700 -0.055 0.000 1.144 276 E HN 0.344 nan 8.360 nan 0.000 0.397 277 V N 3.367 123.252 119.914 -0.048 0.000 2.258 277 V HA -0.417 3.701 4.120 -0.003 0.000 0.252 277 V C 2.140 178.166 176.094 -0.112 0.000 1.039 277 V CA 2.847 65.122 62.300 -0.041 0.000 1.060 277 V CB -1.363 30.452 31.823 -0.013 0.000 0.690 277 V HN 0.918 nan 8.190 nan 0.000 0.482 278 A N -0.419 122.276 122.820 -0.208 0.000 1.972 278 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 278 A C 2.078 179.295 177.584 -0.611 0.000 1.169 278 A CA 1.920 53.720 52.037 -0.394 0.000 0.635 278 A CB -0.579 18.141 19.000 -0.467 0.000 0.810 278 A HN 0.534 nan 8.150 nan 0.000 0.446 279 I N -0.297 119.948 120.570 -0.542 0.000 2.226 279 I HA -0.204 3.964 4.170 -0.003 0.000 0.245 279 I C 2.528 178.586 176.117 -0.099 0.000 1.100 279 I CA 1.351 62.439 61.300 -0.353 0.000 1.374 279 I CB -1.400 36.472 38.000 -0.213 0.000 1.057 279 I HN 0.369 nan 8.210 nan 0.000 0.413 280 R N 0.526 120.979 120.500 -0.078 0.000 2.080 280 R HA -0.169 4.169 4.340 -0.003 0.000 0.236 280 R C 2.376 178.687 176.300 0.019 0.000 1.137 280 R CA 1.481 57.574 56.100 -0.012 0.000 0.943 280 R CB -0.443 29.853 30.300 -0.007 0.000 0.846 280 R HN 0.226 nan 8.270 nan 0.000 0.431 281 I N 0.011 120.585 120.570 0.006 0.000 2.151 281 I HA -0.306 3.862 4.170 -0.003 0.000 0.243 281 I C 2.152 178.289 176.117 0.034 0.000 1.080 281 I CA 1.399 62.719 61.300 0.034 0.000 1.339 281 I CB -0.397 37.615 38.000 0.020 0.000 1.039 281 I HN 0.067 nan 8.210 nan 0.000 0.409 282 F N 0.953 120.822 119.950 -0.136 0.000 2.095 282 F HA -0.324 4.201 4.527 -0.003 0.000 0.298 282 F C 2.638 178.417 175.800 -0.035 0.000 1.104 282 F CA 1.930 59.865 58.000 -0.108 0.000 1.232 282 F CB -0.291 38.612 39.000 -0.161 0.000 0.987 282 F HN 0.032 nan 8.300 nan 0.000 0.475 283 Q N -0.123 119.743 119.800 0.111 0.000 2.079 283 Q HA -0.005 4.333 4.340 -0.003 0.000 0.200 283 Q C 2.517 178.576 176.000 0.098 0.000 0.974 283 Q CA 1.617 57.473 55.803 0.089 0.000 0.840 283 Q CB -1.044 27.759 28.738 0.109 0.000 0.898 283 Q HN 0.502 nan 8.270 nan 0.000 0.430 284 G N 0.025 108.900 108.800 0.124 0.000 2.545 284 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.217 284 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.217 284 G C 1.715 176.775 174.900 0.266 0.000 1.218 284 G CA 1.117 46.387 45.100 0.284 0.000 0.787 284 G HN 0.555 nan 8.290 nan 0.000 0.571 285 C N -0.159 119.138 119.300 -0.005 0.000 2.403 285 C HA -0.093 4.365 4.460 -0.003 0.000 0.279 285 C C 2.904 177.730 174.990 -0.273 0.000 1.269 285 C CA 1.765 60.673 59.018 -0.184 0.000 1.774 285 C CB -1.011 26.590 27.740 -0.233 0.000 1.993 285 C HN 0.481 nan 8.230 nan 0.000 0.496 286 Q N 0.148 119.824 119.800 -0.207 0.000 2.079 286 Q HA -0.033 4.305 4.340 -0.003 0.000 0.200 286 Q C 1.964 177.898 176.000 -0.110 0.000 0.974 286 Q CA 2.129 57.833 55.803 -0.164 0.000 0.840 286 Q CB -0.719 27.966 28.738 -0.088 0.000 0.898 286 Q HN 0.913 nan 8.270 nan 0.000 0.430 287 F N -0.200 119.704 119.950 -0.077 0.000 2.154 287 F HA -0.162 4.363 4.527 -0.003 0.000 0.301 287 F C 1.944 177.690 175.800 -0.090 0.000 1.087 287 F CA 1.333 59.294 58.000 -0.065 0.000 1.274 287 F CB -0.140 38.841 39.000 -0.031 0.000 1.009 287 F HN -0.073 nan 8.300 nan 0.000 0.485 288 R N 0.544 120.293 120.500 -1.252 0.000 2.210 288 R HA -0.013 4.325 4.340 -0.003 0.000 0.203 288 R C 2.459 178.463 176.300 -0.492 0.000 1.010 288 R CA 0.972 56.445 56.100 -1.045 0.000 1.008 288 R CB -0.501 29.141 30.300 -1.097 0.000 0.923 288 R HN 0.483 nan 8.270 nan 0.000 0.469 289 S N -0.143 115.322 115.700 -0.392 0.000 2.387 289 S HA -0.047 4.421 4.470 -0.003 0.000 0.226 289 S C 1.956 176.404 174.600 -0.254 0.000 1.026 289 S CA 1.032 59.070 58.200 -0.271 0.000 0.972 289 S CB -0.014 63.060 63.200 -0.210 0.000 0.814 289 S HN 0.086 nan 8.310 nan 0.000 0.477 290 V N 1.881 121.626 119.914 -0.280 0.000 2.295 290 V HA -0.140 3.978 4.120 -0.003 0.000 0.246 290 V C 2.588 178.551 176.094 -0.218 0.000 1.049 290 V CA 2.223 64.343 62.300 -0.300 0.000 1.024 290 V CB -0.735 30.809 31.823 -0.465 0.000 0.648 290 V HN 0.556 nan 8.190 nan 0.000 0.447 291 E N -0.064 120.016 120.200 -0.201 0.000 2.077 291 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 291 E C 2.319 178.839 176.600 -0.132 0.000 0.989 291 E CA 1.301 57.616 56.400 -0.141 0.000 0.800 291 E CB -0.318 29.303 29.700 -0.133 0.000 0.746 291 E HN 0.606 nan 8.360 nan 0.000 0.452 292 A N 0.869 123.593 122.820 -0.159 0.000 1.902 292 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 292 A C 2.500 180.021 177.584 -0.105 0.000 1.181 292 A CA 1.353 53.320 52.037 -0.115 0.000 0.623 292 A CB -0.724 18.180 19.000 -0.160 0.000 0.818 292 A HN 0.127 nan 8.150 nan 0.000 0.443 293 V N 0.016 119.836 119.914 -0.158 0.000 2.332 293 V HA -0.369 3.749 4.120 -0.003 0.000 0.248 293 V C 2.631 178.653 176.094 -0.119 0.000 1.055 293 V CA 2.352 64.557 62.300 -0.159 0.000 1.038 293 V CB -1.125 30.585 31.823 -0.189 0.000 0.651 293 V HN 0.651 nan 8.190 nan 0.000 0.450 294 Q N -0.151 119.581 119.800 -0.113 0.000 2.061 294 Q HA -0.279 4.059 4.340 -0.003 0.000 0.204 294 Q C 2.316 178.250 176.000 -0.110 0.000 0.984 294 Q CA 2.158 57.903 55.803 -0.097 0.000 0.846 294 Q CB -0.242 28.444 28.738 -0.086 0.000 0.902 294 Q HN 0.719 nan 8.270 nan 0.000 0.421 295 E N 0.433 120.563 120.200 -0.117 0.000 2.077 295 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 295 E C 1.898 178.375 176.600 -0.205 0.000 0.989 295 E CA 0.981 57.259 56.400 -0.204 0.000 0.800 295 E CB -0.058 29.543 29.700 -0.167 0.000 0.746 295 E HN 0.321 nan 8.360 nan 0.000 0.452 296 I N 0.800 121.362 120.570 -0.013 0.000 2.394 296 I HA -0.217 3.951 4.170 -0.003 0.000 0.251 296 I C 2.177 178.281 176.117 -0.022 0.000 1.136 296 I CA 1.001 62.352 61.300 0.085 0.000 1.425 296 I CB -0.135 37.896 38.000 0.051 0.000 1.079 296 I HN 0.106 nan 8.210 nan 0.000 0.425 297 T N -0.324 114.180 114.554 -0.082 0.000 2.777 297 T HA -0.190 4.158 4.350 -0.003 0.000 0.266 297 T C 1.789 176.415 174.700 -0.124 0.000 1.040 297 T CA 1.182 63.219 62.100 -0.106 0.000 1.141 297 T CB -0.202 68.624 68.868 -0.071 0.000 0.868 297 T HN 0.364 nan 8.240 nan 0.000 0.444 298 E N -0.065 120.063 120.200 -0.121 0.000 2.033 298 E HA -0.213 4.135 4.350 -0.003 0.000 0.199 298 E C 2.010 178.524 176.600 -0.143 0.000 1.011 298 E CA 1.446 57.767 56.400 -0.132 0.000 0.815 298 E CB -0.245 29.356 29.700 -0.165 0.000 0.755 298 E HN 0.574 nan 8.360 nan 0.000 0.451 299 Y N 0.655 120.784 120.300 -0.285 0.000 2.165 299 Y HA -0.248 4.300 4.550 -0.003 0.000 0.286 299 Y C 2.013 177.787 175.900 -0.210 0.000 1.155 299 Y CA 1.665 59.617 58.100 -0.246 0.000 1.164 299 Y CB -0.576 37.749 38.460 -0.226 0.000 0.978 299 Y HN 0.093 nan 8.280 nan 0.000 0.513 300 A N 0.336 122.938 122.820 -0.365 0.000 1.908 300 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 300 A C 2.176 179.305 177.584 -0.758 0.000 1.181 300 A CA 2.146 53.736 52.037 -0.744 0.000 0.627 300 A CB -0.653 17.761 19.000 -0.977 0.000 0.818 300 A HN 0.545 nan 8.150 nan 0.000 0.445 301 K N 0.389 120.550 120.400 -0.398 0.000 2.280 301 K HA -0.110 4.208 4.320 -0.003 0.000 0.202 301 K C 2.170 178.725 176.600 -0.076 0.000 1.047 301 K CA 1.426 57.649 56.287 -0.107 0.000 0.942 301 K CB -0.139 32.342 32.500 -0.031 0.000 0.739 301 K HN 0.695 nan 8.250 nan 0.000 0.457 302 S N 0.524 116.108 115.700 -0.194 0.000 2.496 302 S HA 0.032 4.500 4.470 -0.003 0.000 0.224 302 S C 0.823 175.408 174.600 -0.025 0.000 0.996 302 S CA -0.098 58.038 58.200 -0.107 0.000 0.927 302 S CB -0.335 62.729 63.200 -0.227 0.000 0.774 302 S HN 0.113 nan 8.310 nan 0.000 0.524 303 I N 3.695 124.158 120.570 -0.178 0.000 2.578 303 I HA 0.169 4.337 4.170 -0.003 0.000 0.286 303 I C -2.439 173.718 176.117 0.067 0.000 1.126 303 I CA -1.919 59.343 61.300 -0.064 0.000 1.380 303 I CB 0.061 37.993 38.000 -0.114 0.000 1.408 303 I HN 0.031 nan 8.210 nan 0.000 0.532 304 P HA 0.030 nan 4.420 nan 0.000 0.264 304 P C 0.901 178.239 177.300 0.063 0.000 1.193 304 P CA 0.683 63.805 63.100 0.036 0.000 0.763 304 P CB 0.725 32.415 31.700 -0.016 0.000 0.810 305 G N 2.443 111.279 108.800 0.061 0.000 2.258 305 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.233 305 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.233 305 G C 0.894 175.832 174.900 0.064 0.000 1.006 305 G CA 0.162 45.292 45.100 0.049 0.000 0.620 305 G HN 0.484 nan 8.290 nan 0.000 0.511 306 F N 2.216 122.154 119.950 -0.020 0.000 2.069 306 F HA -0.053 4.472 4.527 -0.003 0.000 0.298 306 F C 2.732 178.519 175.800 -0.022 0.000 1.113 306 F CA 3.342 61.328 58.000 -0.023 0.000 1.214 306 F CB -0.190 38.788 39.000 -0.037 0.000 0.978 306 F HN 0.502 nan 8.300 nan 0.000 0.474 307 V N -1.750 118.244 119.914 0.133 0.000 3.510 307 V HA -0.061 4.057 4.120 -0.003 0.000 0.270 307 V C 1.042 177.109 176.094 -0.044 0.000 1.201 307 V CA 1.707 64.027 62.300 0.033 0.000 1.166 307 V CB -1.374 30.506 31.823 0.095 0.000 0.825 307 V HN 0.357 nan 8.190 nan 0.000 0.484 308 N N 0.293 118.961 118.700 -0.053 0.000 2.412 308 N HA 0.195 4.933 4.740 -0.003 0.000 0.184 308 N C 0.114 175.569 175.510 -0.092 0.000 1.101 308 N CA -0.016 53.001 53.050 -0.056 0.000 0.881 308 N CB 0.031 38.499 38.487 -0.031 0.000 0.969 308 N HN 0.321 nan 8.380 nan 0.000 0.459 309 L N 1.066 122.190 121.223 -0.165 0.000 2.439 309 L HA 0.110 4.448 4.340 -0.003 0.000 0.261 309 L C 0.668 177.435 176.870 -0.171 0.000 1.153 309 L CA -0.357 54.367 54.840 -0.194 0.000 0.808 309 L CB 0.308 42.169 42.059 -0.330 0.000 1.126 309 L HN 0.160 nan 8.230 nan 0.000 0.460 310 D N 0.939 121.260 120.400 -0.131 0.000 2.583 310 D HA -0.131 4.507 4.640 -0.003 0.000 0.232 310 D C 1.151 177.377 176.300 -0.124 0.000 1.128 310 D CA -0.088 53.850 54.000 -0.103 0.000 0.859 310 D CB 0.909 41.663 40.800 -0.077 0.000 1.169 310 D HN 0.408 nan 8.370 nan 0.000 0.481 311 L N 5.523 126.692 121.223 -0.090 0.000 2.079 311 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 311 L C 1.943 178.775 176.870 -0.065 0.000 1.081 311 L CA 1.572 56.365 54.840 -0.078 0.000 0.752 311 L CB -0.535 41.496 42.059 -0.046 0.000 0.896 311 L HN 0.493 nan 8.230 nan 0.000 0.433 312 N N -0.563 118.106 118.700 -0.051 0.000 2.270 312 N HA -0.148 4.590 4.740 -0.003 0.000 0.181 312 N C 1.258 176.747 175.510 -0.035 0.000 1.016 312 N CA 1.344 54.374 53.050 -0.033 0.000 0.870 312 N CB -0.133 38.341 38.487 -0.022 0.000 0.979 312 N HN 0.403 nan 8.380 nan 0.000 0.431 313 D N 1.028 121.388 120.400 -0.067 0.000 2.194 313 D HA -0.036 4.602 4.640 -0.003 0.000 0.204 313 D C 1.961 178.198 176.300 -0.106 0.000 0.964 313 D CA 0.592 54.547 54.000 -0.075 0.000 0.846 313 D CB -0.047 40.693 40.800 -0.100 0.000 0.962 313 D HN 0.288 nan 8.370 nan 0.000 0.490 314 Q N 0.033 119.717 119.800 -0.195 0.000 2.061 314 Q HA -0.111 4.227 4.340 -0.003 0.000 0.204 314 Q C 2.225 178.259 176.000 0.056 0.000 0.984 314 Q CA 0.984 56.637 55.803 -0.250 0.000 0.846 314 Q CB 0.037 28.603 28.738 -0.288 0.000 0.902 314 Q HN 0.167 nan 8.270 nan 0.000 0.421 315 V N 0.367 120.295 119.914 0.023 0.000 2.307 315 V HA -0.257 3.861 4.120 -0.003 0.000 0.245 315 V C 2.217 178.340 176.094 0.048 0.000 1.045 315 V CA 2.156 64.479 62.300 0.039 0.000 1.024 315 V CB -0.836 30.993 31.823 0.009 0.000 0.651 315 V HN 0.444 nan 8.190 nan 0.000 0.449 316 T N 0.660 115.249 114.554 0.058 0.000 2.652 316 T HA -0.200 4.148 4.350 -0.003 0.000 0.267 316 T C 1.909 176.717 174.700 0.179 0.000 1.039 316 T CA 1.764 63.939 62.100 0.126 0.000 1.153 316 T CB -0.393 68.537 68.868 0.104 0.000 0.863 316 T HN 0.278 nan 8.240 nan 0.000 0.428 317 L N 0.151 121.460 121.223 0.143 0.000 2.043 317 L HA -0.151 4.187 4.340 -0.003 0.000 0.212 317 L C 2.534 179.496 176.870 0.154 0.000 1.075 317 L CA 1.383 56.332 54.840 0.182 0.000 0.752 317 L CB -0.654 41.574 42.059 0.281 0.000 0.891 317 L HN 0.276 nan 8.230 nan 0.000 0.432 318 L N -0.513 120.791 121.223 0.134 0.000 2.023 318 L HA -0.205 4.133 4.340 -0.003 0.000 0.205 318 L C 2.726 179.545 176.870 -0.084 0.000 1.073 318 L CA 1.160 56.011 54.840 0.018 0.000 0.745 318 L CB -0.505 41.569 42.059 0.025 0.000 0.900 318 L HN 0.194 nan 8.230 nan 0.000 0.435 319 K N -0.376 119.974 120.400 -0.083 0.000 2.052 319 K HA -0.277 4.041 4.320 -0.003 0.000 0.215 319 K C 2.077 178.503 176.600 -0.289 0.000 1.053 319 K CA 2.239 58.397 56.287 -0.215 0.000 0.934 319 K CB -0.241 32.135 32.500 -0.207 0.000 0.717 319 K HN 0.216 nan 8.250 nan 0.000 0.450 320 Y N -1.180 119.081 120.300 -0.064 0.000 2.503 320 Y HA 0.117 4.665 4.550 -0.004 0.000 0.278 320 Y C 2.250 178.152 175.900 0.003 0.000 1.111 320 Y CA 0.849 58.944 58.100 -0.008 0.000 1.270 320 Y CB 0.242 38.687 38.460 -0.026 0.000 1.063 320 Y HN 0.205 nan 8.280 nan 0.000 0.548 321 G N -1.396 107.434 108.800 0.050 0.000 2.539 321 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.215 321 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.215 321 G C 1.711 176.518 174.900 -0.155 0.000 1.141 321 G CA 0.615 45.704 45.100 -0.018 0.000 0.806 321 G HN 0.238 nan 8.290 nan 0.000 0.533 322 V N 0.934 120.669 119.914 -0.298 0.000 2.407 322 V HA -0.170 3.948 4.120 -0.003 0.000 0.248 322 V C 2.603 178.367 176.094 -0.550 0.000 1.055 322 V CA 1.945 63.991 62.300 -0.425 0.000 1.049 322 V CB -0.514 31.030 31.823 -0.466 0.000 0.662 322 V HN 0.496 nan 8.190 nan 0.000 0.455 323 H N -0.169 118.672 119.070 -0.380 0.000 2.353 323 H HA -0.128 4.426 4.556 -0.003 0.000 0.300 323 H C 2.283 177.105 175.328 -0.845 0.000 1.090 323 H CA 1.851 57.498 56.048 -0.668 0.000 1.327 323 H CB -0.205 29.306 29.762 -0.417 0.000 1.383 323 H HN 0.562 nan 8.280 nan 0.000 0.508 324 E N 0.493 120.525 120.200 -0.281 0.000 2.110 324 E HA -0.092 4.256 4.350 -0.003 0.000 0.193 324 E C 2.313 178.772 176.600 -0.235 0.000 0.988 324 E CA 0.686 56.974 56.400 -0.186 0.000 0.804 324 E CB 0.020 29.676 29.700 -0.075 0.000 0.745 324 E HN 0.388 nan 8.360 nan 0.000 0.458 325 I N 0.674 121.088 120.570 -0.260 0.000 2.353 325 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 325 I C 2.231 178.184 176.117 -0.273 0.000 1.119 325 I CA 0.795 61.955 61.300 -0.233 0.000 1.417 325 I CB -0.099 37.785 38.000 -0.194 0.000 1.078 325 I HN 0.091 nan 8.210 nan 0.000 0.421 326 I N -0.167 120.171 120.570 -0.387 0.000 2.226 326 I HA -0.319 3.849 4.170 -0.003 0.000 0.245 326 I C 2.412 178.396 176.117 -0.223 0.000 1.100 326 I CA 1.551 62.631 61.300 -0.366 0.000 1.374 326 I CB -0.351 37.375 38.000 -0.458 0.000 1.057 326 I HN 0.158 nan 8.210 nan 0.000 0.413 327 Y N 0.572 120.773 120.300 -0.165 0.000 2.200 327 Y HA -0.188 4.361 4.550 -0.002 0.000 0.290 327 Y C 2.888 178.726 175.900 -0.103 0.000 1.137 327 Y CA 1.051 59.049 58.100 -0.171 0.000 1.163 327 Y CB -1.697 36.582 38.460 -0.301 0.000 0.988 327 Y HN 0.112 nan 8.280 nan 0.000 0.518 328 T N 0.248 114.802 114.554 0.000 0.000 2.684 328 T HA -0.210 4.138 4.350 -0.003 0.000 0.267 328 T C 1.968 176.655 174.700 -0.022 0.000 1.036 328 T CA 1.869 63.917 62.100 -0.086 0.000 1.148 328 T CB -0.316 68.532 68.868 -0.034 0.000 0.863 328 T HN 0.276 nan 8.240 nan 0.000 0.436 329 M N -0.030 119.539 119.600 -0.052 0.000 2.388 329 M HA 0.136 4.614 4.480 -0.003 0.000 0.265 329 M C 2.181 178.458 176.300 -0.038 0.000 1.088 329 M CA 0.613 55.869 55.300 -0.073 0.000 1.134 329 M CB -0.380 32.070 32.600 -0.250 0.000 1.384 329 M HN 0.146 nan 8.290 nan 0.000 0.447 330 L N 1.262 122.469 121.223 -0.027 0.000 2.127 330 L HA -0.099 4.239 4.340 -0.003 0.000 0.211 330 L C 2.587 179.472 176.870 0.024 0.000 1.089 330 L CA 1.797 56.632 54.840 -0.009 0.000 0.757 330 L CB -0.740 41.321 42.059 0.002 0.000 0.899 330 L HN 0.226 nan 8.230 nan 0.000 0.434 331 A N -1.582 121.285 122.820 0.078 0.000 1.908 331 A HA -0.243 4.076 4.320 -0.003 0.000 0.218 331 A C 2.402 180.060 177.584 0.123 0.000 1.181 331 A CA 2.043 54.150 52.037 0.116 0.000 0.627 331 A CB -0.990 18.117 19.000 0.178 0.000 0.818 331 A HN 0.504 nan 8.150 nan 0.000 0.445 332 S N -0.301 115.471 115.700 0.121 0.000 2.420 332 S HA -0.117 4.351 4.470 -0.003 0.000 0.237 332 S C 1.421 176.082 174.600 0.102 0.000 1.023 332 S CA 1.524 59.792 58.200 0.114 0.000 0.991 332 S CB -0.383 62.875 63.200 0.096 0.000 0.792 332 S HN 0.542 nan 8.310 nan 0.000 0.488 333 L N -0.285 120.990 121.223 0.087 0.000 2.607 333 L HA 0.324 4.662 4.340 -0.003 0.000 0.228 333 L C 0.282 177.246 176.870 0.157 0.000 1.123 333 L CA 0.077 54.980 54.840 0.105 0.000 0.890 333 L CB -0.220 41.878 42.059 0.066 0.000 1.103 333 L HN 0.225 nan 8.230 nan 0.000 0.468 334 M N 0.638 120.331 119.600 0.156 0.000 2.456 334 M HA 0.284 4.762 4.480 -0.003 0.000 0.324 334 M C -0.453 176.001 176.300 0.256 0.000 1.124 334 M CA -0.559 54.877 55.300 0.227 0.000 0.959 334 M CB 2.059 34.742 32.600 0.138 0.000 1.692 334 M HN 0.058 nan 8.290 nan 0.000 0.444 335 N N 1.883 120.784 118.700 0.336 0.000 2.938 335 N HA 0.372 5.110 4.740 -0.003 0.000 0.335 335 N C 0.011 175.705 175.510 0.306 0.000 1.358 335 N CA -0.824 52.383 53.050 0.262 0.000 0.812 335 N CB 0.244 38.851 38.487 0.201 0.000 1.233 335 N HN 0.578 nan 8.380 nan 0.000 0.593 336 K N -2.029 118.487 120.400 0.194 0.000 2.432 336 K HA 0.124 4.442 4.320 -0.003 0.000 0.196 336 K C -0.404 176.194 176.600 -0.002 0.000 1.038 336 K CA 0.899 57.259 56.287 0.122 0.000 0.986 336 K CB 0.033 32.577 32.500 0.074 0.000 0.782 336 K HN 0.353 nan 8.250 nan 0.000 0.485 337 D N 0.479 120.929 120.400 0.083 0.000 2.441 337 D HA 0.174 4.812 4.640 -0.003 0.000 0.210 337 D C 0.529 176.863 176.300 0.056 0.000 1.102 337 D CA 0.486 54.513 54.000 0.045 0.000 0.840 337 D CB 1.395 42.284 40.800 0.148 0.000 0.990 337 D HN 0.408 nan 8.370 nan 0.000 0.505 338 G N -0.219 108.684 108.800 0.171 0.000 2.321 338 G HA2 0.366 4.324 3.960 -0.003 0.000 0.296 338 G HA3 0.366 4.324 3.960 -0.003 0.000 0.296 338 G C -2.130 172.893 174.900 0.206 0.000 1.287 338 G CA -0.389 44.675 45.100 -0.059 0.000 0.846 338 G HN 0.016 nan 8.290 nan 0.000 0.508 339 V N 0.217 120.035 119.914 -0.160 0.000 2.760 339 V HA 0.690 4.809 4.120 -0.003 0.000 0.309 339 V C -0.464 175.669 176.094 0.066 0.000 1.077 339 V CA -0.883 61.473 62.300 0.094 0.000 0.910 339 V CB 1.578 33.451 31.823 0.083 0.000 1.008 339 V HN 0.792 nan 8.190 nan 0.000 0.424 340 L N 7.064 128.421 121.223 0.222 0.000 2.380 340 L HA 0.529 4.867 4.340 -0.003 0.000 0.273 340 L C 0.024 176.974 176.870 0.133 0.000 1.138 340 L CA 0.041 55.020 54.840 0.232 0.000 0.832 340 L CB 0.951 43.140 42.059 0.216 0.000 1.124 340 L HN 0.709 nan 8.230 nan 0.000 0.454 341 I N -1.627 119.027 120.570 0.138 0.000 3.074 341 I HA 0.526 4.694 4.170 -0.003 0.000 0.310 341 I C 0.199 176.389 176.117 0.121 0.000 1.153 341 I CA -0.894 60.471 61.300 0.108 0.000 0.993 341 I CB 2.136 40.202 38.000 0.111 0.000 1.237 341 I HN 0.550 nan 8.210 nan 0.000 0.443 342 S N 1.345 117.118 115.700 0.122 0.000 3.706 342 S HA -0.147 4.321 4.470 -0.003 0.000 0.363 342 S C -0.020 174.640 174.600 0.099 0.000 0.999 342 S CA 0.964 59.239 58.200 0.126 0.000 1.143 342 S CB -1.830 61.436 63.200 0.110 0.000 0.902 342 S HN 0.893 nan 8.310 nan 0.000 0.476 343 E N -0.695 119.555 120.200 0.082 0.000 1.822 343 E HA -0.226 4.122 4.350 -0.003 0.000 0.168 343 E C 1.199 177.846 176.600 0.078 0.000 1.351 343 E CA 1.661 58.101 56.400 0.067 0.000 0.547 343 E CB -1.898 27.831 29.700 0.048 0.000 1.036 343 E HN 1.591 nan 8.360 nan 0.000 0.280 344 G N 1.145 110.004 108.800 0.099 0.000 2.199 344 G HA2 -0.427 3.531 3.960 -0.003 0.000 0.254 344 G HA3 -0.427 3.531 3.960 -0.003 0.000 0.254 344 G C 0.919 175.892 174.900 0.121 0.000 0.982 344 G CA 0.542 45.709 45.100 0.111 0.000 0.632 344 G HN 0.459 nan 8.290 nan 0.000 0.529 345 Q N -0.025 119.846 119.800 0.119 0.000 2.389 345 Q HA 0.346 4.684 4.340 -0.003 0.000 0.204 345 Q C 1.477 177.580 176.000 0.171 0.000 0.944 345 Q CA 0.819 56.696 55.803 0.123 0.000 0.908 345 Q CB 0.344 29.139 28.738 0.096 0.000 1.002 345 Q HN 0.661 nan 8.270 nan 0.000 0.493 346 G N -0.469 108.447 108.800 0.194 0.000 2.533 346 G HA2 0.519 4.477 3.960 -0.003 0.000 0.304 346 G HA3 0.519 4.477 3.960 -0.003 0.000 0.304 346 G C -1.980 173.117 174.900 0.328 0.000 1.263 346 G CA -0.501 44.751 45.100 0.253 0.000 0.964 346 G HN 0.083 nan 8.290 nan 0.000 0.479 347 F N 1.464 121.515 119.950 0.169 0.000 2.539 347 F HA 0.646 5.171 4.527 -0.003 0.000 0.328 347 F C -0.297 175.613 175.800 0.183 0.000 1.148 347 F CA -1.083 57.012 58.000 0.158 0.000 0.940 347 F CB 2.075 41.150 39.000 0.124 0.000 1.194 347 F HN 0.380 nan 8.300 nan 0.000 0.438 348 M N 6.389 125.821 119.600 -0.279 0.000 2.180 348 M HA 0.321 4.799 4.480 -0.003 0.000 0.350 348 M C -0.152 175.960 176.300 -0.314 0.000 1.125 348 M CA -0.526 54.694 55.300 -0.133 0.000 1.031 348 M CB 1.243 33.897 32.600 0.090 0.000 1.623 348 M HN 0.766 nan 8.290 nan 0.000 0.451 349 T N 1.273 115.767 114.554 -0.101 0.000 2.918 349 T HA 0.216 4.564 4.350 -0.003 0.000 0.302 349 T C 0.945 175.647 174.700 0.004 0.000 1.045 349 T CA -0.458 61.603 62.100 -0.066 0.000 1.114 349 T CB 1.151 70.085 68.868 0.109 0.000 0.965 349 T HN 0.945 nan 8.240 nan 0.000 0.540 350 R N 1.363 121.743 120.500 -0.200 0.000 2.073 350 R HA -0.139 4.199 4.340 -0.003 0.000 0.234 350 R C 2.280 178.493 176.300 -0.145 0.000 1.134 350 R CA 1.865 57.692 56.100 -0.456 0.000 0.952 350 R CB -0.346 29.370 30.300 -0.974 0.000 0.850 350 R HN 0.935 nan 8.270 nan 0.000 0.433 351 E N -0.557 119.609 120.200 -0.055 0.000 2.110 351 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 351 E C 1.694 178.364 176.600 0.118 0.000 0.988 351 E CA 1.303 57.720 56.400 0.028 0.000 0.804 351 E CB -0.180 29.553 29.700 0.054 0.000 0.745 351 E HN 0.372 nan 8.360 nan 0.000 0.458 352 F N 1.205 121.171 119.950 0.028 0.000 2.102 352 F HA -0.150 4.376 4.527 -0.003 0.000 0.298 352 F C 1.935 177.777 175.800 0.070 0.000 1.105 352 F CA 1.273 59.307 58.000 0.057 0.000 1.239 352 F CB -0.428 38.611 39.000 0.065 0.000 0.991 352 F HN -0.028 nan 8.300 nan 0.000 0.474 353 L N 0.200 121.344 121.223 -0.132 0.000 2.191 353 L HA -0.215 4.123 4.340 -0.003 0.000 0.212 353 L C 2.401 179.222 176.870 -0.082 0.000 1.103 353 L CA 1.397 56.133 54.840 -0.174 0.000 0.769 353 L CB -0.601 41.520 42.059 0.104 0.000 0.908 353 L HN 0.100 nan 8.230 nan 0.000 0.438 354 K N -0.422 119.964 120.400 -0.024 0.000 2.439 354 K HA -0.070 4.248 4.320 -0.003 0.000 0.197 354 K C 1.880 178.473 176.600 -0.011 0.000 1.041 354 K CA 1.047 57.339 56.287 0.007 0.000 0.970 354 K CB 0.117 32.624 32.500 0.013 0.000 0.773 354 K HN 0.322 nan 8.250 nan 0.000 0.479 355 S N -0.083 115.582 115.700 -0.058 0.000 2.605 355 S HA 0.151 4.619 4.470 -0.003 0.000 0.217 355 S C 0.438 175.011 174.600 -0.046 0.000 0.958 355 S CA -0.505 57.681 58.200 -0.023 0.000 0.919 355 S CB -0.208 63.017 63.200 0.042 0.000 0.780 355 S HN 0.044 nan 8.310 nan 0.000 0.507 356 L N 2.860 124.042 121.223 -0.069 0.000 2.375 356 L HA 0.464 4.802 4.340 -0.003 0.000 0.271 356 L C 0.909 177.828 176.870 0.082 0.000 1.107 356 L CA -1.116 53.715 54.840 -0.014 0.000 0.806 356 L CB 0.660 42.713 42.059 -0.009 0.000 1.146 356 L HN 0.299 nan 8.230 nan 0.000 0.447 357 R N 1.813 122.384 120.500 0.118 0.000 2.827 357 R HA 0.241 4.580 4.340 -0.003 0.000 0.269 357 R C -0.057 176.347 176.300 0.173 0.000 1.048 357 R CA -0.694 55.485 56.100 0.133 0.000 1.173 357 R CB 0.189 30.569 30.300 0.133 0.000 1.070 357 R HN 0.451 nan 8.270 nan 0.000 0.498 358 K N -0.931 119.507 120.400 0.063 0.000 2.443 358 K HA -0.175 4.143 4.320 -0.003 0.000 0.175 358 K C -1.655 174.857 176.600 -0.146 0.000 1.379 358 K CA 1.387 57.653 56.287 -0.035 0.000 0.413 358 K CB -2.664 29.828 32.500 -0.013 0.000 0.695 358 K HN 0.726 nan 8.250 nan 0.000 0.754 359 P HA 0.190 nan 4.420 nan 0.000 0.251 359 P C 1.328 178.463 177.300 -0.275 0.000 1.223 359 P CA 0.697 63.548 63.100 -0.415 0.000 0.796 359 P CB -0.004 31.363 31.700 -0.556 0.000 1.068 360 F N 0.707 120.730 119.950 0.121 0.000 2.206 360 F HA 0.122 4.648 4.527 -0.003 0.000 0.298 360 F C 2.466 178.390 175.800 0.206 0.000 1.090 360 F CA 1.461 59.624 58.000 0.270 0.000 1.323 360 F CB -1.614 37.464 39.000 0.129 0.000 1.028 360 F HN -0.043 nan 8.300 nan 0.000 0.492 361 G N -1.315 107.628 108.800 0.238 0.000 2.848 361 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.208 361 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.208 361 G C 0.903 175.860 174.900 0.096 0.000 1.152 361 G CA 0.443 45.621 45.100 0.130 0.000 0.789 361 G HN 0.195 nan 8.290 nan 0.000 0.531 362 D N -1.021 119.417 120.400 0.064 0.000 2.433 362 D HA 0.158 4.796 4.640 -0.003 0.000 0.211 362 D C 1.264 177.538 176.300 -0.043 0.000 1.114 362 D CA -0.447 53.539 54.000 -0.023 0.000 0.837 362 D CB 0.279 41.002 40.800 -0.127 0.000 0.984 362 D HN 0.210 nan 8.370 nan 0.000 0.505 363 F N 0.560 120.543 119.950 0.056 0.000 2.146 363 F HA -0.083 4.444 4.527 -0.001 0.000 0.298 363 F C 2.274 178.129 175.800 0.093 0.000 1.096 363 F CA 0.978 59.025 58.000 0.078 0.000 1.275 363 F CB 0.059 39.147 39.000 0.148 0.000 1.008 363 F HN -0.041 nan 8.300 nan 0.000 0.480 364 M N -0.920 118.862 119.600 0.304 0.000 2.435 364 M HA -0.041 4.437 4.480 -0.003 0.000 0.265 364 M C 1.984 178.452 176.300 0.280 0.000 1.104 364 M CA 0.881 56.324 55.300 0.239 0.000 1.140 364 M CB -0.997 31.794 32.600 0.317 0.000 1.372 364 M HN 0.014 nan 8.290 nan 0.000 0.456 365 E N 1.147 121.519 120.200 0.286 0.000 2.058 365 E HA -0.133 4.215 4.350 -0.003 0.000 0.194 365 E C -0.965 175.759 176.600 0.207 0.000 0.997 365 E CA 1.740 58.308 56.400 0.281 0.000 0.801 365 E CB -1.275 28.510 29.700 0.142 0.000 0.746 365 E HN 0.230 nan 8.360 nan 0.000 0.450 366 P HA -0.035 nan 4.420 nan 0.000 0.230 366 P C 0.535 177.862 177.300 0.046 0.000 1.158 366 P CA 1.154 64.286 63.100 0.053 0.000 0.769 366 P CB 0.180 31.865 31.700 -0.025 0.000 0.807 367 K N -1.178 119.226 120.400 0.007 0.000 2.044 367 K HA 0.027 4.345 4.320 -0.003 0.000 0.204 367 K C 1.652 178.276 176.600 0.040 0.000 1.049 367 K CA 1.225 57.474 56.287 -0.062 0.000 0.945 367 K CB -1.051 31.325 32.500 -0.207 0.000 0.724 367 K HN 0.036 nan 8.250 nan 0.000 0.440 368 F N 1.840 121.851 119.950 0.100 0.000 2.102 368 F HA -0.150 4.375 4.527 -0.004 0.000 0.298 368 F C 2.027 177.883 175.800 0.093 0.000 1.105 368 F CA 1.396 59.453 58.000 0.095 0.000 1.239 368 F CB -0.418 38.626 39.000 0.074 0.000 0.991 368 F HN 0.107 nan 8.300 nan 0.000 0.474 369 E N -0.422 119.951 120.200 0.289 0.000 2.049 369 E HA -0.296 4.052 4.350 -0.003 0.000 0.198 369 E C 2.112 178.822 176.600 0.183 0.000 1.007 369 E CA 1.897 58.412 56.400 0.191 0.000 0.809 369 E CB -0.620 29.170 29.700 0.150 0.000 0.749 369 E HN 0.421 nan 8.360 nan 0.000 0.450 370 F N 1.440 121.425 119.950 0.059 0.000 2.102 370 F HA -0.172 4.353 4.527 -0.004 0.000 0.298 370 F C 2.260 178.124 175.800 0.106 0.000 1.105 370 F CA 1.451 59.485 58.000 0.056 0.000 1.239 370 F CB -0.398 38.596 39.000 -0.010 0.000 0.991 370 F HN -0.044 nan 8.300 nan 0.000 0.474 371 A N 0.074 122.918 122.820 0.040 0.000 1.948 371 A HA -0.181 4.137 4.320 -0.003 0.000 0.220 371 A C 2.297 179.877 177.584 -0.006 0.000 1.177 371 A CA 2.213 54.247 52.037 -0.005 0.000 0.636 371 A CB -1.478 17.583 19.000 0.103 0.000 0.815 371 A HN 0.320 nan 8.150 nan 0.000 0.449 372 V N 0.094 120.034 119.914 0.043 0.000 2.295 372 V HA -0.286 3.832 4.120 -0.003 0.000 0.246 372 V C 2.443 178.518 176.094 -0.031 0.000 1.049 372 V CA 2.376 64.696 62.300 0.034 0.000 1.024 372 V CB -0.715 31.149 31.823 0.068 0.000 0.648 372 V HN 0.573 nan 8.190 nan 0.000 0.447 373 K N -0.684 119.676 120.400 -0.068 0.000 2.026 373 K HA -0.182 4.136 4.320 -0.003 0.000 0.208 373 K C 2.141 178.643 176.600 -0.164 0.000 1.048 373 K CA 1.900 58.127 56.287 -0.100 0.000 0.929 373 K CB -0.369 32.089 32.500 -0.071 0.000 0.713 373 K HN 0.401 nan 8.250 nan 0.000 0.439 374 F N 2.675 122.333 119.950 -0.488 0.000 2.163 374 F HA -0.101 4.423 4.527 -0.004 0.000 0.297 374 F C 1.686 177.325 175.800 -0.267 0.000 1.094 374 F CA 1.234 58.941 58.000 -0.489 0.000 1.290 374 F CB -0.158 38.351 39.000 -0.818 0.000 1.017 374 F HN -0.002 nan 8.300 nan 0.000 0.483 375 N N 0.596 119.248 118.700 -0.080 0.000 2.443 375 N HA -0.113 4.625 4.740 -0.003 0.000 0.184 375 N C 1.673 177.098 175.510 -0.143 0.000 1.037 375 N CA 1.023 54.022 53.050 -0.086 0.000 0.896 375 N CB -0.552 37.943 38.487 0.013 0.000 0.959 375 N HN 0.382 nan 8.380 nan 0.000 0.442 376 A N 0.082 122.806 122.820 -0.160 0.000 2.167 376 A HA 0.099 4.417 4.320 -0.003 0.000 0.214 376 A C 2.042 179.506 177.584 -0.200 0.000 1.151 376 A CA 0.242 52.194 52.037 -0.141 0.000 0.735 376 A CB -0.306 18.632 19.000 -0.104 0.000 0.802 376 A HN 0.201 nan 8.150 nan 0.000 0.467 377 L N -1.148 119.885 121.223 -0.317 0.000 2.217 377 L HA -0.038 4.300 4.340 -0.003 0.000 0.211 377 L C 0.421 177.074 176.870 -0.362 0.000 1.107 377 L CA 0.768 55.377 54.840 -0.386 0.000 0.783 377 L CB -0.584 41.123 42.059 -0.588 0.000 0.919 377 L HN 0.469 nan 8.230 nan 0.000 0.442 378 E N 0.218 120.245 120.200 -0.288 0.000 2.513 378 E HA -0.190 4.158 4.350 -0.003 0.000 0.257 378 E C -0.488 176.014 176.600 -0.162 0.000 1.098 378 E CA -0.134 56.162 56.400 -0.173 0.000 0.752 378 E CB -1.160 28.477 29.700 -0.105 0.000 1.324 378 E HN 0.130 nan 8.360 nan 0.000 0.403 379 L N 1.472 122.553 121.223 -0.237 0.000 2.439 379 L HA 0.156 4.494 4.340 -0.003 0.000 0.269 379 L C 1.064 177.941 176.870 0.011 0.000 1.179 379 L CA 0.653 55.405 54.840 -0.146 0.000 0.828 379 L CB 0.192 42.119 42.059 -0.221 0.000 1.106 379 L HN 0.193 nan 8.230 nan 0.000 0.467 380 D N -0.442 120.007 120.400 0.082 0.000 2.592 380 D HA 0.215 4.853 4.640 -0.003 0.000 0.259 380 D C 0.408 176.734 176.300 0.043 0.000 1.144 380 D CA -0.573 53.467 54.000 0.067 0.000 1.080 380 D CB 0.556 41.388 40.800 0.053 0.000 1.225 380 D HN 0.369 nan 8.370 nan 0.000 0.619 381 D N -0.310 120.127 120.400 0.062 0.000 2.149 381 D HA -0.144 4.494 4.640 -0.003 0.000 0.198 381 D C 1.840 178.057 176.300 -0.137 0.000 0.990 381 D CA 1.246 55.227 54.000 -0.032 0.000 0.839 381 D CB -0.152 40.782 40.800 0.224 0.000 0.948 381 D HN 0.306 nan 8.370 nan 0.000 0.460 382 S N 1.040 116.717 115.700 -0.038 0.000 2.365 382 S HA -0.171 4.297 4.470 -0.003 0.000 0.225 382 S C 1.490 176.070 174.600 -0.033 0.000 1.039 382 S CA 1.279 59.412 58.200 -0.111 0.000 1.033 382 S CB -0.192 62.849 63.200 -0.264 0.000 0.887 382 S HN 0.294 nan 8.310 nan 0.000 0.447 383 D N 1.286 121.689 120.400 0.004 0.000 2.097 383 D HA -0.012 4.626 4.640 -0.003 0.000 0.197 383 D C 2.044 178.397 176.300 0.089 0.000 0.984 383 D CA 0.787 54.827 54.000 0.067 0.000 0.826 383 D CB -0.459 40.394 40.800 0.089 0.000 0.973 383 D HN 0.313 nan 8.370 nan 0.000 0.460 384 L N 1.155 122.401 121.223 0.038 0.000 2.079 384 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 384 L C 2.696 179.586 176.870 0.033 0.000 1.081 384 L CA 1.052 55.954 54.840 0.103 0.000 0.752 384 L CB -0.515 41.592 42.059 0.080 0.000 0.896 384 L HN -0.028 nan 8.230 nan 0.000 0.433 385 A N 0.701 123.366 122.820 -0.258 0.000 1.892 385 A HA -0.235 4.083 4.320 -0.003 0.000 0.218 385 A C 2.182 179.895 177.584 0.216 0.000 1.188 385 A CA 2.058 54.033 52.037 -0.103 0.000 0.631 385 A CB -0.737 18.210 19.000 -0.088 0.000 0.822 385 A HN 0.422 nan 8.150 nan 0.000 0.447 386 I N -2.354 118.333 120.570 0.195 0.000 2.286 386 I HA -0.149 4.019 4.170 -0.003 0.000 0.245 386 I C 2.384 178.673 176.117 0.288 0.000 1.104 386 I CA 1.309 62.754 61.300 0.241 0.000 1.397 386 I CB -0.560 37.562 38.000 0.204 0.000 1.072 386 I HN 0.362 nan 8.210 nan 0.000 0.417 387 F N 2.947 122.988 119.950 0.152 0.000 2.095 387 F HA -0.235 4.290 4.527 -0.004 0.000 0.298 387 F C 2.358 178.255 175.800 0.163 0.000 1.104 387 F CA 1.856 59.957 58.000 0.167 0.000 1.232 387 F CB -0.447 38.666 39.000 0.189 0.000 0.987 387 F HN 0.072 nan 8.300 nan 0.000 0.475 388 I N -1.010 119.612 120.570 0.087 0.000 2.394 388 I HA -0.035 4.133 4.170 -0.003 0.000 0.251 388 I C 2.315 178.479 176.117 0.078 0.000 1.136 388 I CA 1.425 62.711 61.300 -0.023 0.000 1.425 388 I CB -1.248 36.775 38.000 0.038 0.000 1.079 388 I HN 0.067 nan 8.210 nan 0.000 0.425 389 A N 1.571 124.524 122.820 0.221 0.000 1.908 389 A HA -0.115 4.203 4.320 -0.003 0.000 0.218 389 A C 2.431 180.061 177.584 0.077 0.000 1.181 389 A CA 2.273 54.408 52.037 0.163 0.000 0.627 389 A CB -1.215 17.894 19.000 0.181 0.000 0.818 389 A HN 0.360 nan 8.150 nan 0.000 0.445 390 V N 0.169 120.120 119.914 0.060 0.000 2.255 390 V HA -0.316 3.802 4.120 -0.003 0.000 0.247 390 V C 2.444 178.509 176.094 -0.048 0.000 1.051 390 V CA 2.255 64.575 62.300 0.034 0.000 1.018 390 V CB -0.728 31.150 31.823 0.091 0.000 0.641 390 V HN 0.592 nan 8.190 nan 0.000 0.445 391 I N -0.472 119.984 120.570 -0.190 0.000 2.118 391 I HA -0.308 3.860 4.170 -0.003 0.000 0.241 391 I C 2.293 178.376 176.117 -0.056 0.000 1.070 391 I CA 1.995 63.185 61.300 -0.184 0.000 1.327 391 I CB -0.392 37.417 38.000 -0.318 0.000 1.034 391 I HN 0.225 nan 8.210 nan 0.000 0.405 392 I N 0.131 120.687 120.570 -0.024 0.000 2.208 392 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 392 I C 1.238 177.414 176.117 0.097 0.000 1.097 392 I CA 0.988 62.307 61.300 0.032 0.000 1.363 392 I CB -0.156 37.845 38.000 0.001 0.000 1.051 392 I HN 0.177 nan 8.210 nan 0.000 0.413 393 L N 1.599 122.875 121.223 0.090 0.000 2.955 393 L HA 0.138 4.476 4.340 -0.003 0.000 0.238 393 L C 0.156 177.067 176.870 0.069 0.000 1.359 393 L CA 0.534 55.439 54.840 0.108 0.000 1.214 393 L CB -1.335 40.792 42.059 0.113 0.000 1.600 393 L HN 0.085 nan 8.230 nan 0.000 0.442 394 S N -0.019 115.714 115.700 0.055 0.000 2.430 394 S HA 0.309 4.777 4.470 -0.003 0.000 0.289 394 S C 1.434 176.048 174.600 0.023 0.000 1.143 394 S CA -0.380 57.840 58.200 0.034 0.000 1.067 394 S CB 1.595 64.809 63.200 0.025 0.000 0.964 394 S HN 0.574 nan 8.310 nan 0.000 0.485 395 G N 1.779 110.590 108.800 0.018 0.000 2.776 395 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.209 395 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.209 395 G C 0.767 175.660 174.900 -0.013 0.000 1.145 395 G CA 0.242 45.344 45.100 0.005 0.000 0.791 395 G HN 0.777 nan 8.290 nan 0.000 0.530 396 D N -0.331 120.058 120.400 -0.018 0.000 2.388 396 D HA 0.057 4.695 4.640 -0.003 0.000 0.221 396 D C 0.502 176.751 176.300 -0.086 0.000 1.133 396 D CA -0.541 53.438 54.000 -0.035 0.000 0.831 396 D CB 0.055 40.847 40.800 -0.013 0.000 0.962 396 D HN -0.135 nan 8.370 nan 0.000 0.502 397 R N 1.618 122.045 120.500 -0.122 0.000 2.491 397 R HA 0.332 4.670 4.340 -0.003 0.000 0.283 397 R C -2.285 173.831 176.300 -0.308 0.000 1.072 397 R CA -2.149 53.775 56.100 -0.294 0.000 1.048 397 R CB -0.538 29.633 30.300 -0.216 0.000 0.983 397 R HN 0.150 nan 8.270 nan 0.000 0.450 398 P HA 0.087 nan 4.420 nan 0.000 0.268 398 P C 0.519 177.731 177.300 -0.146 0.000 1.205 398 P CA 0.383 63.318 63.100 -0.275 0.000 0.771 398 P CB 0.600 32.119 31.700 -0.300 0.000 0.858 399 G N 1.678 110.441 108.800 -0.061 0.000 2.155 399 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.257 399 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.257 399 G C -0.002 174.889 174.900 -0.016 0.000 0.983 399 G CA -0.365 44.725 45.100 -0.017 0.000 0.676 399 G HN 0.467 nan 8.290 nan 0.000 0.528 400 L N 0.253 121.455 121.223 -0.035 0.000 2.455 400 L HA 0.267 4.605 4.340 -0.003 0.000 0.272 400 L C 2.056 178.911 176.870 -0.025 0.000 1.174 400 L CA -0.448 54.374 54.840 -0.029 0.000 0.869 400 L CB 0.739 42.776 42.059 -0.037 0.000 1.130 400 L HN 0.141 nan 8.230 nan 0.000 0.474 401 L N 2.858 124.066 121.223 -0.025 0.000 2.084 401 L HA -0.012 4.326 4.340 -0.003 0.000 0.202 401 L C 0.350 177.205 176.870 -0.024 0.000 1.074 401 L CA 1.038 55.864 54.840 -0.023 0.000 0.757 401 L CB -0.112 41.933 42.059 -0.024 0.000 0.918 401 L HN 0.659 nan 8.230 nan 0.000 0.444 402 N N -0.793 117.889 118.700 -0.031 0.000 2.800 402 N HA 0.201 4.939 4.740 -0.003 0.000 0.240 402 N C 0.542 176.036 175.510 -0.027 0.000 1.096 402 N CA -0.230 52.803 53.050 -0.029 0.000 0.877 402 N CB 2.046 40.512 38.487 -0.034 0.000 1.138 402 N HN -0.152 nan 8.380 nan 0.000 0.509 403 V N 1.816 121.718 119.914 -0.019 0.000 2.307 403 V HA -0.257 3.861 4.120 -0.003 0.000 0.245 403 V C 2.416 178.505 176.094 -0.008 0.000 1.045 403 V CA 1.765 64.057 62.300 -0.014 0.000 1.024 403 V CB -0.229 31.588 31.823 -0.011 0.000 0.651 403 V HN 0.569 nan 8.190 nan 0.000 0.449 404 K N 0.874 121.270 120.400 -0.007 0.000 2.015 404 K HA -0.175 4.143 4.320 -0.003 0.000 0.216 404 K C -0.253 176.346 176.600 -0.001 0.000 1.052 404 K CA 2.384 58.670 56.287 -0.002 0.000 0.937 404 K CB -1.438 31.061 32.500 -0.003 0.000 0.719 404 K HN 0.424 nan 8.250 nan 0.000 0.446 405 P HA -0.120 nan 4.420 nan 0.000 0.220 405 P C 1.198 178.497 177.300 -0.002 0.000 1.148 405 P CA 1.344 64.439 63.100 -0.009 0.000 0.803 405 P CB -0.049 31.637 31.700 -0.023 0.000 0.782 406 I N 0.355 120.923 120.570 -0.004 0.000 2.202 406 I HA -0.193 3.975 4.170 -0.003 0.000 0.242 406 I C 2.432 178.568 176.117 0.031 0.000 1.091 406 I CA 1.476 62.784 61.300 0.014 0.000 1.368 406 I CB -0.711 37.293 38.000 0.008 0.000 1.058 406 I HN -0.055 nan 8.210 nan 0.000 0.410 407 E N 0.710 120.924 120.200 0.024 0.000 2.204 407 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 407 E C 1.473 178.095 176.600 0.037 0.000 0.989 407 E CA 1.054 57.473 56.400 0.032 0.000 0.824 407 E CB -0.120 29.595 29.700 0.025 0.000 0.756 407 E HN 0.516 nan 8.360 nan 0.000 0.477 408 D N 0.797 121.214 120.400 0.029 0.000 2.149 408 D HA -0.086 4.552 4.640 -0.003 0.000 0.201 408 D C 1.974 178.297 176.300 0.038 0.000 0.972 408 D CA 0.705 54.723 54.000 0.030 0.000 0.835 408 D CB -0.128 40.684 40.800 0.019 0.000 0.966 408 D HN 0.219 nan 8.370 nan 0.000 0.476 409 I N 0.550 121.145 120.570 0.043 0.000 2.252 409 I HA -0.232 3.936 4.170 -0.003 0.000 0.245 409 I C 2.564 178.723 176.117 0.070 0.000 1.102 409 I CA 0.964 62.298 61.300 0.056 0.000 1.385 409 I CB -0.215 37.826 38.000 0.068 0.000 1.064 409 I HN -0.033 nan 8.210 nan 0.000 0.414 410 Q N 0.714 120.557 119.800 0.072 0.000 2.119 410 Q HA -0.216 4.122 4.340 -0.003 0.000 0.201 410 Q C 1.709 177.765 176.000 0.093 0.000 0.972 410 Q CA 1.416 57.270 55.803 0.085 0.000 0.847 410 Q CB 0.101 28.886 28.738 0.078 0.000 0.903 410 Q HN 0.429 nan 8.270 nan 0.000 0.433 411 D N 0.388 120.834 120.400 0.078 0.000 2.116 411 D HA -0.180 4.458 4.640 -0.003 0.000 0.193 411 D C 1.607 177.952 176.300 0.075 0.000 0.998 411 D CA 1.268 55.315 54.000 0.078 0.000 0.836 411 D CB -0.370 40.465 40.800 0.058 0.000 0.951 411 D HN 0.231 nan 8.370 nan 0.000 0.449 412 N N 0.183 118.921 118.700 0.063 0.000 2.084 412 N HA -0.085 4.653 4.740 -0.003 0.000 0.190 412 N C 1.967 177.520 175.510 0.071 0.000 1.030 412 N CA 0.693 53.776 53.050 0.056 0.000 0.849 412 N CB -0.299 38.217 38.487 0.049 0.000 1.012 412 N HN 0.133 nan 8.380 nan 0.000 0.423 413 L N -0.132 121.145 121.223 0.091 0.000 2.131 413 L HA -0.127 4.211 4.340 -0.003 0.000 0.210 413 L C 2.075 179.029 176.870 0.141 0.000 1.092 413 L CA 0.716 55.625 54.840 0.115 0.000 0.759 413 L CB -0.366 41.768 42.059 0.124 0.000 0.903 413 L HN 0.236 nan 8.230 nan 0.000 0.435 414 L N -0.974 120.342 121.223 0.155 0.000 2.156 414 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 414 L C 2.629 179.553 176.870 0.090 0.000 1.095 414 L CA 1.000 55.975 54.840 0.226 0.000 0.770 414 L CB -0.341 41.886 42.059 0.280 0.000 0.914 414 L HN 0.296 nan 8.230 nan 0.000 0.439 415 Q N -0.431 119.392 119.800 0.039 0.000 2.119 415 Q HA -0.150 4.188 4.340 -0.003 0.000 0.201 415 Q C 2.425 178.397 176.000 -0.045 0.000 0.972 415 Q CA 1.488 57.270 55.803 -0.034 0.000 0.847 415 Q CB -0.170 28.566 28.738 -0.005 0.000 0.903 415 Q HN 0.564 nan 8.270 nan 0.000 0.433 416 A N 0.608 123.435 122.820 0.012 0.000 1.897 416 A HA -0.132 4.186 4.320 -0.003 0.000 0.215 416 A C 1.990 179.591 177.584 0.029 0.000 1.181 416 A CA 0.787 52.839 52.037 0.025 0.000 0.620 416 A CB -0.511 18.526 19.000 0.062 0.000 0.821 416 A HN 0.321 nan 8.150 nan 0.000 0.443 417 L N 0.275 121.543 121.223 0.075 0.000 2.012 417 L HA -0.171 4.167 4.340 -0.003 0.000 0.210 417 L C 2.211 179.070 176.870 -0.019 0.000 1.073 417 L CA 2.603 57.514 54.840 0.118 0.000 0.748 417 L CB -0.794 41.437 42.059 0.287 0.000 0.891 417 L HN 0.591 nan 8.230 nan 0.000 0.431 418 E N -0.945 119.081 120.200 -0.289 0.000 2.038 418 E HA -0.287 4.061 4.350 -0.003 0.000 0.195 418 E C 2.195 178.637 176.600 -0.264 0.000 1.000 418 E CA 1.740 57.772 56.400 -0.614 0.000 0.803 418 E CB -0.291 28.880 29.700 -0.881 0.000 0.750 418 E HN 0.414 nan 8.360 nan 0.000 0.448 419 L N 1.211 122.335 121.223 -0.164 0.000 2.046 419 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 419 L C 2.437 179.276 176.870 -0.051 0.000 1.077 419 L CA 1.957 56.743 54.840 -0.090 0.000 0.747 419 L CB -0.709 41.312 42.059 -0.063 0.000 0.896 419 L HN 0.127 nan 8.230 nan 0.000 0.432 420 Q N -0.269 119.515 119.800 -0.027 0.000 2.077 420 Q HA -0.223 4.115 4.340 -0.003 0.000 0.206 420 Q C 2.120 178.131 176.000 0.019 0.000 0.989 420 Q CA 2.418 58.218 55.803 -0.005 0.000 0.853 420 Q CB -0.620 28.134 28.738 0.026 0.000 0.907 420 Q HN 0.617 nan 8.270 nan 0.000 0.418 421 L N -0.142 121.115 121.223 0.056 0.000 2.017 421 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 421 L C 2.489 179.414 176.870 0.093 0.000 1.073 421 L CA 1.646 56.567 54.840 0.134 0.000 0.745 421 L CB -0.463 41.674 42.059 0.129 0.000 0.894 421 L HN 0.217 nan 8.230 nan 0.000 0.432 422 K N 0.121 120.531 120.400 0.017 0.000 2.059 422 K HA -0.207 4.111 4.320 -0.003 0.000 0.212 422 K C 2.041 178.634 176.600 -0.013 0.000 1.050 422 K CA 1.524 57.809 56.287 -0.002 0.000 0.927 422 K CB -0.201 32.277 32.500 -0.036 0.000 0.714 422 K HN 0.230 nan 8.250 nan 0.000 0.447 423 L N -0.001 121.201 121.223 -0.035 0.000 2.127 423 L HA -0.088 4.250 4.340 -0.003 0.000 0.203 423 L C 2.154 178.960 176.870 -0.106 0.000 1.080 423 L CA 0.771 55.575 54.840 -0.060 0.000 0.768 423 L CB -0.327 41.696 42.059 -0.061 0.000 0.924 423 L HN 0.192 nan 8.230 nan 0.000 0.444 424 N N -0.935 117.671 118.700 -0.158 0.000 2.354 424 N HA -0.103 4.635 4.740 -0.003 0.000 0.179 424 N C 0.358 175.511 175.510 -0.594 0.000 1.021 424 N CA 0.868 53.699 53.050 -0.365 0.000 0.887 424 N CB 0.277 38.513 38.487 -0.419 0.000 0.974 424 N HN 0.267 nan 8.380 nan 0.000 0.437 425 H N -1.237 117.808 119.070 -0.042 0.000 2.380 425 H HA 0.266 4.820 4.556 -0.003 0.000 0.231 425 H C -1.928 173.381 175.328 -0.032 0.000 1.415 425 H CA -1.268 54.756 56.048 -0.040 0.000 1.433 425 H CB 1.574 31.308 29.762 -0.046 0.000 1.544 425 H HN 0.240 nan 8.280 nan 0.000 0.503 426 P HA -0.031 nan 4.420 nan 0.000 0.227 426 P C 1.279 178.592 177.300 0.021 0.000 1.161 426 P CA 0.774 63.883 63.100 0.014 0.000 0.788 426 P CB 0.798 32.491 31.700 -0.012 0.000 0.822 427 E N -0.305 119.911 120.200 0.026 0.000 2.447 427 E HA 0.045 4.393 4.350 -0.003 0.000 0.195 427 E C 0.489 177.099 176.600 0.017 0.000 1.028 427 E CA 0.350 56.760 56.400 0.017 0.000 0.876 427 E CB 0.007 29.713 29.700 0.010 0.000 0.885 427 E HN 0.221 nan 8.360 nan 0.000 0.500 428 S N 1.442 117.160 115.700 0.030 0.000 2.592 428 S HA 0.245 4.713 4.470 -0.003 0.000 0.305 428 S C 0.333 174.934 174.600 0.001 0.000 1.118 428 S CA -0.694 57.507 58.200 0.002 0.000 1.075 428 S CB 0.311 63.495 63.200 -0.027 0.000 1.107 428 S HN 0.012 nan 8.310 nan 0.000 0.503 429 S N 3.168 118.868 115.700 0.000 0.000 2.572 429 S HA 0.227 4.695 4.470 -0.003 0.000 0.279 429 S C 0.482 175.087 174.600 0.010 0.000 1.341 429 S CA -0.522 57.684 58.200 0.010 0.000 1.043 429 S CB 0.228 63.433 63.200 0.009 0.000 0.887 429 S HN 0.746 nan 8.310 nan 0.000 0.516 430 Q N -0.263 119.558 119.800 0.034 0.000 2.461 430 Q HA -0.192 4.146 4.340 -0.003 0.000 0.264 430 Q C 0.651 176.669 176.000 0.030 0.000 1.085 430 Q CA 0.710 56.542 55.803 0.048 0.000 1.006 430 Q CB -1.911 26.843 28.738 0.027 0.000 1.437 430 Q HN 0.871 nan 8.270 nan 0.000 0.514 431 L N -0.986 120.252 121.223 0.026 0.000 2.017 431 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 431 L C 2.034 178.918 176.870 0.024 0.000 1.073 431 L CA 1.855 56.679 54.840 -0.027 0.000 0.745 431 L CB -0.294 41.727 42.059 -0.065 0.000 0.894 431 L HN 0.368 nan 8.230 nan 0.000 0.432 432 F N 0.947 120.866 119.950 -0.051 0.000 2.027 432 F HA -0.365 4.160 4.527 -0.003 0.000 0.297 432 F C 2.473 178.268 175.800 -0.008 0.000 1.129 432 F CA 1.752 59.740 58.000 -0.021 0.000 1.195 432 F CB -0.953 38.053 39.000 0.009 0.000 0.960 432 F HN 0.148 nan 8.300 nan 0.000 0.485 433 A N 0.074 122.810 122.820 -0.141 0.000 1.896 433 A HA -0.342 3.976 4.320 -0.003 0.000 0.220 433 A C 2.279 179.771 177.584 -0.154 0.000 1.206 433 A CA 2.646 54.570 52.037 -0.187 0.000 0.647 433 A CB -1.006 17.968 19.000 -0.044 0.000 0.828 433 A HN 0.564 nan 8.150 nan 0.000 0.455 434 K N -1.307 119.029 120.400 -0.106 0.000 2.148 434 K HA -0.049 4.269 4.320 -0.003 0.000 0.204 434 K C 1.888 178.415 176.600 -0.121 0.000 1.050 434 K CA 1.129 57.358 56.287 -0.098 0.000 0.942 434 K CB -0.254 32.185 32.500 -0.102 0.000 0.724 434 K HN 0.383 nan 8.250 nan 0.000 0.446 435 L N 0.841 121.957 121.223 -0.178 0.000 2.023 435 L HA -0.112 4.226 4.340 -0.003 0.000 0.205 435 L C 1.766 178.587 176.870 -0.082 0.000 1.073 435 L CA 1.519 56.215 54.840 -0.240 0.000 0.745 435 L CB -0.531 41.331 42.059 -0.328 0.000 0.900 435 L HN 0.050 nan 8.230 nan 0.000 0.435 436 L N -0.391 120.770 121.223 -0.104 0.000 2.079 436 L HA -0.249 4.090 4.340 -0.003 0.000 0.210 436 L C 2.642 179.537 176.870 0.041 0.000 1.081 436 L CA 1.621 56.449 54.840 -0.020 0.000 0.752 436 L CB -1.281 40.633 42.059 -0.241 0.000 0.896 436 L HN 0.454 nan 8.230 nan 0.000 0.433 437 Q N -0.878 118.923 119.800 0.002 0.000 2.135 437 Q HA -0.214 4.124 4.340 -0.003 0.000 0.204 437 Q C 1.984 178.057 176.000 0.122 0.000 0.981 437 Q CA 1.081 56.910 55.803 0.043 0.000 0.856 437 Q CB -0.115 28.632 28.738 0.015 0.000 0.902 437 Q HN 0.356 nan 8.270 nan 0.000 0.425 438 K N 0.426 120.935 120.400 0.180 0.000 2.281 438 K HA -0.117 4.201 4.320 -0.003 0.000 0.203 438 K C 1.718 178.544 176.600 0.376 0.000 1.046 438 K CA 1.062 57.559 56.287 0.350 0.000 0.938 438 K CB -0.212 32.589 32.500 0.502 0.000 0.737 438 K HN 0.365 nan 8.250 nan 0.000 0.458 439 M N 0.031 119.816 119.600 0.309 0.000 2.446 439 M HA -0.129 4.349 4.480 -0.003 0.000 0.263 439 M C 2.139 178.514 176.300 0.125 0.000 1.066 439 M CA 1.348 56.782 55.300 0.224 0.000 1.087 439 M CB -0.256 32.459 32.600 0.192 0.000 1.406 439 M HN 0.096 nan 8.290 nan 0.000 0.459 440 T N -0.453 114.170 114.554 0.116 0.000 2.978 440 T HA -0.087 4.261 4.350 -0.003 0.000 0.262 440 T C 1.209 175.948 174.700 0.064 0.000 1.063 440 T CA 1.300 63.442 62.100 0.071 0.000 1.140 440 T CB -0.067 68.835 68.868 0.056 0.000 0.886 440 T HN 0.328 nan 8.240 nan 0.000 0.470 441 D N 1.098 121.571 120.400 0.121 0.000 2.162 441 D HA 0.064 4.702 4.640 -0.003 0.000 0.203 441 D C 2.180 178.429 176.300 -0.085 0.000 0.967 441 D CA 0.535 54.609 54.000 0.123 0.000 0.840 441 D CB -0.351 40.662 40.800 0.355 0.000 0.972 441 D HN 0.382 nan 8.370 nan 0.000 0.482 442 L N 0.279 121.423 121.223 -0.132 0.000 2.083 442 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 442 L C 2.580 179.389 176.870 -0.102 0.000 1.083 442 L CA 0.986 55.652 54.840 -0.290 0.000 0.752 442 L CB -0.093 41.890 42.059 -0.126 0.000 0.899 442 L HN -0.075 nan 8.230 nan 0.000 0.433 443 R N -0.479 120.003 120.500 -0.030 0.000 2.161 443 R HA -0.152 4.186 4.340 -0.003 0.000 0.213 443 R C 2.240 178.516 176.300 -0.039 0.000 1.055 443 R CA 0.712 56.811 56.100 -0.002 0.000 0.996 443 R CB -0.039 30.266 30.300 0.009 0.000 0.901 443 R HN 0.198 nan 8.270 nan 0.000 0.456 444 Q N 0.701 120.470 119.800 -0.051 0.000 2.124 444 Q HA -0.094 4.244 4.340 -0.003 0.000 0.202 444 Q C 1.637 177.593 176.000 -0.072 0.000 0.977 444 Q CA 1.867 57.635 55.803 -0.059 0.000 0.850 444 Q CB -0.203 28.512 28.738 -0.038 0.000 0.901 444 Q HN 0.468 nan 8.270 nan 0.000 0.429 445 I N -0.456 120.044 120.570 -0.117 0.000 2.202 445 I HA -0.238 3.930 4.170 -0.003 0.000 0.242 445 I C 2.088 178.167 176.117 -0.064 0.000 1.091 445 I CA 1.006 62.193 61.300 -0.189 0.000 1.368 445 I CB -0.491 37.243 38.000 -0.443 0.000 1.058 445 I HN 0.092 nan 8.210 nan 0.000 0.410 446 V N 0.792 120.754 119.914 0.080 0.000 2.252 446 V HA -0.327 3.791 4.120 -0.003 0.000 0.249 446 V C 2.541 178.715 176.094 0.133 0.000 1.056 446 V CA 2.608 65.037 62.300 0.215 0.000 1.022 446 V CB -1.231 30.723 31.823 0.219 0.000 0.641 446 V HN 0.464 nan 8.190 nan 0.000 0.445 447 T N -0.540 114.024 114.554 0.017 0.000 2.607 447 T HA -0.293 4.055 4.350 -0.003 0.000 0.267 447 T C 1.866 176.563 174.700 -0.004 0.000 1.049 447 T CA 2.134 64.206 62.100 -0.046 0.000 1.162 447 T CB -0.333 68.461 68.868 -0.123 0.000 0.863 447 T HN 0.590 nan 8.240 nan 0.000 0.424 448 E N -0.414 119.775 120.200 -0.019 0.000 2.058 448 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 448 E C 2.108 178.690 176.600 -0.030 0.000 0.997 448 E CA 1.397 57.770 56.400 -0.045 0.000 0.801 448 E CB -0.180 29.477 29.700 -0.070 0.000 0.746 448 E HN 0.605 nan 8.360 nan 0.000 0.450 449 H N -0.327 118.725 119.070 -0.030 0.000 2.387 449 H HA -0.105 4.449 4.556 -0.003 0.000 0.299 449 H C 1.856 177.238 175.328 0.089 0.000 1.099 449 H CA 1.569 57.658 56.048 0.069 0.000 1.315 449 H CB 0.119 30.016 29.762 0.226 0.000 1.380 449 H HN -0.027 nan 8.280 nan 0.000 0.513 450 V N 0.190 120.202 119.914 0.164 0.000 2.379 450 V HA -0.207 3.911 4.120 -0.003 0.000 0.245 450 V C 2.421 178.508 176.094 -0.011 0.000 1.044 450 V CA 1.880 64.242 62.300 0.104 0.000 1.036 450 V CB -0.505 31.436 31.823 0.196 0.000 0.664 450 V HN 0.435 nan 8.190 nan 0.000 0.453 451 Q N -0.094 119.684 119.800 -0.036 0.000 2.181 451 Q HA -0.204 4.134 4.340 -0.003 0.000 0.205 451 Q C 1.876 177.782 176.000 -0.156 0.000 0.980 451 Q CA 1.833 57.587 55.803 -0.081 0.000 0.862 451 Q CB -0.471 28.218 28.738 -0.080 0.000 0.905 451 Q HN 0.447 nan 8.270 nan 0.000 0.429 452 L N -0.523 120.549 121.223 -0.252 0.000 2.109 452 L HA -0.069 4.269 4.340 -0.003 0.000 0.207 452 L C 1.851 178.572 176.870 -0.249 0.000 1.086 452 L CA 1.176 55.767 54.840 -0.416 0.000 0.760 452 L CB -0.828 40.690 42.059 -0.900 0.000 0.910 452 L HN 0.322 nan 8.230 nan 0.000 0.437 453 L N -0.695 120.452 121.223 -0.126 0.000 2.017 453 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 453 L C 2.512 179.327 176.870 -0.091 0.000 1.073 453 L CA 1.537 56.338 54.840 -0.064 0.000 0.745 453 L CB -1.469 40.487 42.059 -0.170 0.000 0.894 453 L HN 0.378 nan 8.230 nan 0.000 0.432 454 Q N -0.801 118.946 119.800 -0.088 0.000 2.364 454 Q HA -0.102 4.236 4.340 -0.003 0.000 0.209 454 Q C 2.269 178.215 176.000 -0.090 0.000 0.977 454 Q CA 0.840 56.602 55.803 -0.069 0.000 0.885 454 Q CB -0.261 28.449 28.738 -0.047 0.000 0.941 454 Q HN 0.383 nan 8.270 nan 0.000 0.464 455 V N 0.261 120.096 119.914 -0.131 0.000 2.649 455 V HA -0.120 3.998 4.120 -0.003 0.000 0.248 455 V C 2.059 178.053 176.094 -0.166 0.000 1.054 455 V CA 0.839 63.047 62.300 -0.153 0.000 1.073 455 V CB -0.229 31.474 31.823 -0.202 0.000 0.699 455 V HN 0.234 nan 8.190 nan 0.000 0.463 456 I N -0.526 119.936 120.570 -0.181 0.000 2.676 456 I HA -0.143 4.026 4.170 -0.003 0.000 0.259 456 I C 2.384 178.436 176.117 -0.108 0.000 1.194 456 I CA 1.010 62.195 61.300 -0.192 0.000 1.473 456 I CB -0.259 37.588 38.000 -0.254 0.000 1.096 456 I HN 0.245 nan 8.210 nan 0.000 0.443 457 K N 0.930 121.283 120.400 -0.079 0.000 1.987 457 K HA -0.255 4.063 4.320 -0.003 0.000 0.216 457 K C 2.214 178.788 176.600 -0.043 0.000 1.051 457 K CA 1.697 57.956 56.287 -0.046 0.000 0.942 457 K CB -0.132 32.347 32.500 -0.035 0.000 0.722 457 K HN 0.167 nan 8.250 nan 0.000 0.444 458 K N 0.094 120.464 120.400 -0.051 0.000 2.029 458 K HA -0.060 4.258 4.320 -0.003 0.000 0.205 458 K C 2.123 178.694 176.600 -0.048 0.000 1.042 458 K CA 1.574 57.836 56.287 -0.043 0.000 0.949 458 K CB 0.001 32.476 32.500 -0.041 0.000 0.740 458 K HN 0.096 nan 8.250 nan 0.000 0.442 459 T N 0.891 115.403 114.554 -0.069 0.000 2.759 459 T HA -0.113 4.235 4.350 -0.003 0.000 0.269 459 T C 0.310 174.981 174.700 -0.048 0.000 1.042 459 T CA 1.279 63.339 62.100 -0.068 0.000 1.140 459 T CB -0.100 68.706 68.868 -0.103 0.000 0.864 459 T HN 0.169 nan 8.240 nan 0.000 0.455 460 E N 0.580 120.749 120.200 -0.052 0.000 2.179 460 E HA 0.397 4.745 4.350 -0.003 0.000 0.275 460 E C 0.918 177.511 176.600 -0.012 0.000 0.945 460 E CA -0.323 56.066 56.400 -0.017 0.000 0.792 460 E CB 1.549 31.247 29.700 -0.003 0.000 1.125 460 E HN 0.289 nan 8.360 nan 0.000 0.397 461 T N -0.813 113.741 114.554 0.001 0.000 3.266 461 T HA 0.019 4.367 4.350 -0.003 0.000 0.215 461 T C -0.080 174.625 174.700 0.007 0.000 0.957 461 T CA 0.000 62.101 62.100 0.001 0.000 1.730 461 T CB -0.611 68.259 68.868 0.002 0.000 1.427 461 T HN 0.418 nan 8.240 nan 0.000 0.445 462 D N 1.823 122.229 120.400 0.010 0.000 2.374 462 D HA 0.426 5.064 4.640 -0.003 0.000 0.240 462 D C -0.571 175.742 176.300 0.021 0.000 1.229 462 D CA 0.021 54.030 54.000 0.015 0.000 0.895 462 D CB 0.117 40.924 40.800 0.012 0.000 1.046 462 D HN 0.213 nan 8.370 nan 0.000 0.498 463 M N 2.378 121.996 119.600 0.031 0.000 2.060 463 M HA 0.088 4.567 4.480 -0.003 0.000 0.231 463 M C -0.539 175.809 176.300 0.080 0.000 0.936 463 M CA -0.577 54.752 55.300 0.049 0.000 0.981 463 M CB 1.750 34.365 32.600 0.024 0.000 2.216 463 M HN 0.483 nan 8.290 nan 0.000 0.399 464 S N 2.415 118.165 115.700 0.083 0.000 2.629 464 S HA 0.193 4.661 4.470 -0.003 0.000 0.302 464 S C -0.421 174.264 174.600 0.142 0.000 1.244 464 S CA -0.276 57.977 58.200 0.089 0.000 1.098 464 S CB 0.263 63.503 63.200 0.068 0.000 0.858 464 S HN 0.588 nan 8.310 nan 0.000 0.502 465 L N 4.871 126.175 121.223 0.134 0.000 2.307 465 L HA 0.375 4.713 4.340 -0.003 0.000 0.282 465 L C 0.366 177.331 176.870 0.158 0.000 1.051 465 L CA -0.391 54.555 54.840 0.177 0.000 0.804 465 L CB 1.109 43.270 42.059 0.170 0.000 1.197 465 L HN 0.876 nan 8.230 nan 0.000 0.431 466 H N 6.272 125.399 119.070 0.095 0.000 2.886 466 H HA 0.124 4.678 4.556 -0.003 0.000 0.329 466 H C -1.959 173.410 175.328 0.069 0.000 1.044 466 H CA -1.352 54.738 56.048 0.070 0.000 1.456 466 H CB 1.377 31.173 29.762 0.057 0.000 1.464 466 H HN 0.500 nan 8.280 nan 0.000 0.573 467 P HA -0.234 nan 4.420 nan 0.000 0.216 467 P C 1.823 179.247 177.300 0.208 0.000 1.157 467 P CA 0.917 64.053 63.100 0.060 0.000 0.880 467 P CB 0.184 31.837 31.700 -0.079 0.000 0.791 468 L N -1.000 120.479 121.223 0.427 0.000 2.043 468 L HA -0.182 4.156 4.340 -0.003 0.000 0.212 468 L C 2.207 179.153 176.870 0.127 0.000 1.075 468 L CA 1.866 56.836 54.840 0.215 0.000 0.752 468 L CB -1.345 40.767 42.059 0.088 0.000 0.891 468 L HN -0.085 nan 8.230 nan 0.000 0.432 469 L N -1.523 119.818 121.223 0.196 0.000 2.109 469 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 469 L C 2.582 179.624 176.870 0.287 0.000 1.086 469 L CA 0.961 55.924 54.840 0.204 0.000 0.760 469 L CB -0.675 41.545 42.059 0.268 0.000 0.910 469 L HN 0.382 nan 8.230 nan 0.000 0.437 470 Q N 0.464 120.405 119.800 0.236 0.000 2.045 470 Q HA -0.286 4.052 4.340 -0.003 0.000 0.206 470 Q C 2.110 178.190 176.000 0.134 0.000 0.991 470 Q CA 2.339 58.255 55.803 0.188 0.000 0.851 470 Q CB -0.252 28.562 28.738 0.127 0.000 0.911 470 Q HN 0.645 nan 8.270 nan 0.000 0.418 471 E N 0.538 120.787 120.200 0.082 0.000 2.208 471 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 471 E C 1.949 178.533 176.600 -0.026 0.000 0.988 471 E CA 0.634 57.050 56.400 0.028 0.000 0.828 471 E CB -0.231 29.480 29.700 0.018 0.000 0.763 471 E HN 0.371 nan 8.360 nan 0.000 0.478 472 I N 0.123 120.659 120.570 -0.057 0.000 2.226 472 I HA -0.263 3.905 4.170 -0.003 0.000 0.245 472 I C 1.631 177.605 176.117 -0.237 0.000 1.100 472 I CA 1.346 62.526 61.300 -0.200 0.000 1.374 472 I CB -0.152 37.671 38.000 -0.295 0.000 1.057 472 I HN 0.153 nan 8.210 nan 0.000 0.413 473 Y N 0.186 120.500 120.300 0.023 0.000 2.500 473 Y HA 0.131 4.679 4.550 -0.003 0.000 0.270 473 Y C 1.225 177.120 175.900 -0.008 0.000 1.134 473 Y CA 0.026 58.137 58.100 0.019 0.000 1.293 473 Y CB -0.018 38.485 38.460 0.072 0.000 1.063 473 Y HN -0.068 nan 8.280 nan 0.000 0.534 474 K N 2.069 122.533 120.400 0.107 0.000 2.412 474 K HA -0.051 4.267 4.320 -0.003 0.000 0.284 474 K C -0.790 175.817 176.600 0.011 0.000 1.046 474 K CA 0.357 56.680 56.287 0.061 0.000 0.999 474 K CB -0.044 32.482 32.500 0.044 0.000 0.941 474 K HN 0.248 nan 8.250 nan 0.000 0.474 475 D N 2.512 122.928 120.400 0.028 0.000 3.357 475 D HA -0.219 4.419 4.640 -0.003 0.000 0.238 475 D C -0.998 175.281 176.300 -0.036 0.000 1.126 475 D CA 0.743 54.753 54.000 0.017 0.000 0.984 475 D CB -0.548 40.263 40.800 0.019 0.000 0.925 475 D HN 0.409 nan 8.370 nan 0.000 0.414 476 L N 3.263 124.472 121.223 -0.024 0.000 2.549 476 L HA 0.184 4.522 4.340 -0.003 0.000 0.260 476 L C -0.223 176.683 176.870 0.061 0.000 1.109 476 L CA -0.642 54.097 54.840 -0.168 0.000 0.900 476 L CB 0.462 42.377 42.059 -0.241 0.000 1.119 476 L HN 0.237 nan 8.230 nan 0.000 0.471 477 Y N 0.000 120.413 120.300 0.189 0.000 2.660 477 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 477 Y CA 0.000 58.179 58.100 0.132 0.000 1.940 477 Y CB 0.000 38.541 38.460 0.135 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758