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_B DATA FIRST_RESID 208 DATA SEQUENCE SADLRALAKH LYDSYIKSFP LTKAKARAIL TGKTTDKSPF VIYDMNSLMM DATA SEQUENCE GEDKIKXXXX XXXXXQSKEV 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 LLQEIYKDL 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 0.000 174.601 174.600 0.001 0.000 1.055 208 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 208 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 209 A N 1.934 124.757 122.820 0.005 0.000 4.911 209 A HA -0.211 4.113 4.320 0.007 0.000 0.269 209 A C 1.270 178.862 177.584 0.013 0.000 2.242 209 A CA 1.508 53.550 52.037 0.008 0.000 0.716 209 A CB -2.556 16.447 19.000 0.005 0.000 1.083 209 A HN 1.259 nan 8.150 nan 0.000 0.325 210 D N 1.053 121.459 120.400 0.010 0.000 2.190 210 D HA -0.167 4.477 4.640 0.007 0.000 0.200 210 D C 1.922 178.232 176.300 0.017 0.000 0.992 210 D CA 2.020 56.026 54.000 0.010 0.000 0.854 210 D CB -0.459 40.342 40.800 0.002 0.000 0.936 210 D HN 0.661 nan 8.370 nan 0.000 0.462 211 L N -0.269 120.963 121.223 0.014 0.000 2.072 211 L HA -0.075 4.269 4.340 0.007 0.000 0.205 211 L C 2.908 179.795 176.870 0.028 0.000 1.079 211 L CA 0.773 55.624 54.840 0.019 0.000 0.752 211 L CB -0.262 41.801 42.059 0.006 0.000 0.906 211 L HN -0.049 nan 8.230 nan 0.000 0.436 212 R N 0.256 120.770 120.500 0.023 0.000 2.092 212 R HA -0.033 4.311 4.340 0.007 0.000 0.231 212 R C 2.204 178.533 176.300 0.049 0.000 1.119 212 R CA 1.335 57.452 56.100 0.028 0.000 0.970 212 R CB -0.989 29.320 30.300 0.016 0.000 0.864 212 R HN 0.293 nan 8.270 nan 0.000 0.440 213 A N 0.956 123.805 122.820 0.049 0.000 2.015 213 A HA -0.081 4.243 4.320 0.007 0.000 0.219 213 A C 2.123 179.767 177.584 0.099 0.000 1.163 213 A CA 0.795 52.873 52.037 0.069 0.000 0.646 213 A CB -0.332 18.698 19.000 0.049 0.000 0.806 213 A HN 0.192 nan 8.150 nan 0.000 0.448 214 L N -0.448 120.822 121.223 0.078 0.000 2.109 214 L HA 0.080 4.424 4.340 0.007 0.000 0.207 214 L C 2.602 179.567 176.870 0.158 0.000 1.086 214 L CA 1.938 56.835 54.840 0.095 0.000 0.760 214 L CB -0.773 41.317 42.059 0.051 0.000 0.910 214 L HN 0.303 nan 8.230 nan 0.000 0.437 215 A N -0.435 122.461 122.820 0.127 0.000 1.902 215 A HA -0.235 4.089 4.320 0.007 0.000 0.217 215 A C 2.440 180.132 177.584 0.179 0.000 1.181 215 A CA 1.859 53.980 52.037 0.140 0.000 0.623 215 A CB -0.632 18.418 19.000 0.084 0.000 0.818 215 A HN 0.482 nan 8.150 nan 0.000 0.443 216 K N -0.730 119.767 120.400 0.163 0.000 2.057 216 K HA -0.262 4.062 4.320 0.007 0.000 0.207 216 K C 1.982 178.719 176.600 0.229 0.000 1.049 216 K CA 2.010 58.412 56.287 0.191 0.000 0.931 216 K CB -0.423 32.158 32.500 0.135 0.000 0.714 216 K HN 0.713 nan 8.250 nan 0.000 0.440 217 H N 0.798 119.945 119.070 0.128 0.000 2.293 217 H HA -0.077 4.482 4.556 0.007 0.000 0.300 217 H C 2.158 177.575 175.328 0.149 0.000 1.082 217 H CA 2.248 58.362 56.048 0.111 0.000 1.308 217 H CB -0.252 29.553 29.762 0.072 0.000 1.375 217 H HN 0.125 nan 8.280 nan 0.000 0.495 218 L N -0.634 120.762 121.223 0.288 0.000 1.990 218 L HA -0.256 4.088 4.340 0.007 0.000 0.213 218 L C 2.449 179.518 176.870 0.332 0.000 1.072 218 L CA 1.859 56.889 54.840 0.317 0.000 0.755 218 L CB -0.858 41.414 42.059 0.355 0.000 0.889 218 L HN 0.373 nan 8.230 nan 0.000 0.432 219 Y N 1.275 121.666 120.300 0.152 0.000 2.151 219 Y HA -0.327 4.228 4.550 0.007 0.000 0.284 219 Y C 2.310 178.309 175.900 0.166 0.000 1.166 219 Y CA 1.915 60.078 58.100 0.105 0.000 1.163 219 Y CB -0.368 38.116 38.460 0.040 0.000 0.974 219 Y HN 0.254 nan 8.280 nan 0.000 0.511 220 D N -0.953 119.448 120.400 0.002 0.000 2.178 220 D HA -0.127 4.517 4.640 0.007 0.000 0.202 220 D C 2.261 178.507 176.300 -0.090 0.000 0.974 220 D CA 1.529 55.470 54.000 -0.098 0.000 0.841 220 D CB -0.110 40.673 40.800 -0.028 0.000 0.953 220 D HN 0.375 nan 8.370 nan 0.000 0.478 221 S N -0.226 115.460 115.700 -0.023 0.000 2.395 221 S HA -0.116 4.358 4.470 0.007 0.000 0.225 221 S C 1.815 176.499 174.600 0.140 0.000 1.027 221 S CA 0.080 58.301 58.200 0.034 0.000 0.965 221 S CB -0.355 62.877 63.200 0.053 0.000 0.812 221 S HN 0.324 nan 8.310 nan 0.000 0.482 222 Y N 1.890 122.256 120.300 0.110 0.000 2.151 222 Y HA -0.197 4.357 4.550 0.007 0.000 0.284 222 Y C 1.918 177.804 175.900 -0.024 0.000 1.166 222 Y CA 1.241 59.333 58.100 -0.012 0.000 1.163 222 Y CB -0.345 38.086 38.460 -0.048 0.000 0.974 222 Y HN 0.141 nan 8.280 nan 0.000 0.511 223 I N 0.653 121.223 120.570 -0.000 0.000 2.406 223 I HA -0.179 3.995 4.170 0.007 0.000 0.249 223 I C 2.527 178.569 176.117 -0.125 0.000 1.122 223 I CA 1.329 62.571 61.300 -0.096 0.000 1.431 223 I CB -0.608 37.242 38.000 -0.251 0.000 1.087 223 I HN 0.200 nan 8.210 nan 0.000 0.424 224 K N -0.133 120.187 120.400 -0.132 0.000 2.148 224 K HA -0.088 4.236 4.320 0.007 0.000 0.204 224 K C 1.851 178.316 176.600 -0.224 0.000 1.050 224 K CA 1.638 57.841 56.287 -0.140 0.000 0.942 224 K CB 0.041 32.474 32.500 -0.112 0.000 0.724 224 K HN 0.248 nan 8.250 nan 0.000 0.446 225 S N -0.037 115.440 115.700 -0.371 0.000 2.458 225 S HA 0.097 4.572 4.470 0.007 0.000 0.223 225 S C -0.101 173.986 174.600 -0.855 0.000 1.019 225 S CA 0.271 58.061 58.200 -0.683 0.000 0.937 225 S CB 0.055 62.679 63.200 -0.960 0.000 0.788 225 S HN 0.169 nan 8.310 nan 0.000 0.511 226 F N 2.034 121.803 119.950 -0.301 0.000 2.403 226 F HA 0.404 4.934 4.527 0.006 0.000 0.355 226 F C -1.680 173.984 175.800 -0.227 0.000 1.119 226 F CA -2.600 55.207 58.000 -0.322 0.000 1.007 226 F CB 1.116 39.780 39.000 -0.560 0.000 1.194 226 F HN -0.115 nan 8.300 nan 0.000 0.443 227 P HA -0.168 nan 4.420 nan 0.000 0.214 227 P C 0.377 177.684 177.300 0.011 0.000 1.163 227 P CA 1.021 64.115 63.100 -0.010 0.000 0.883 227 P CB 0.660 32.355 31.700 -0.009 0.000 0.788 228 L N 1.780 123.016 121.223 0.021 0.000 2.268 228 L HA 0.245 4.589 4.340 0.007 0.000 0.289 228 L C 0.487 177.370 176.870 0.021 0.000 1.064 228 L CA -0.378 54.480 54.840 0.030 0.000 0.824 228 L CB 0.212 42.292 42.059 0.036 0.000 1.202 228 L HN 0.005 nan 8.230 nan 0.000 0.433 229 T N 0.426 115.015 114.554 0.059 0.000 2.874 229 T HA 0.225 4.580 4.350 0.007 0.000 0.281 229 T C 1.131 175.913 174.700 0.137 0.000 0.994 229 T CA -0.557 61.616 62.100 0.123 0.000 1.015 229 T CB 1.025 70.017 68.868 0.207 0.000 1.028 229 T HN 0.618 nan 8.240 nan 0.000 0.523 230 K N 0.495 121.007 120.400 0.187 0.000 2.103 230 K HA -0.131 4.193 4.320 0.007 0.000 0.207 230 K C 2.391 179.069 176.600 0.130 0.000 1.048 230 K CA 1.320 57.700 56.287 0.154 0.000 0.930 230 K CB -0.826 31.774 32.500 0.166 0.000 0.716 230 K HN 0.734 nan 8.250 nan 0.000 0.444 231 A N 2.067 124.971 122.820 0.140 0.000 1.865 231 A HA -0.219 4.105 4.320 0.007 0.000 0.217 231 A C 1.891 179.530 177.584 0.091 0.000 1.191 231 A CA 1.958 54.061 52.037 0.110 0.000 0.623 231 A CB -0.422 18.651 19.000 0.121 0.000 0.826 231 A HN 0.361 nan 8.150 nan 0.000 0.444 232 K N -0.104 120.352 120.400 0.094 0.000 2.026 232 K HA -0.037 4.287 4.320 0.007 0.000 0.208 232 K C 2.337 178.984 176.600 0.078 0.000 1.048 232 K CA 1.190 57.523 56.287 0.078 0.000 0.929 232 K CB -0.679 31.865 32.500 0.073 0.000 0.713 232 K HN 0.381 nan 8.250 nan 0.000 0.439 233 A N 2.673 125.547 122.820 0.089 0.000 1.884 233 A HA -0.230 4.094 4.320 0.007 0.000 0.219 233 A C 2.283 179.924 177.584 0.096 0.000 1.197 233 A CA 1.689 53.786 52.037 0.100 0.000 0.637 233 A CB -0.470 18.596 19.000 0.109 0.000 0.827 233 A HN 0.172 nan 8.150 nan 0.000 0.450 234 R N -0.632 119.922 120.500 0.089 0.000 2.096 234 R HA -0.077 4.267 4.340 0.007 0.000 0.235 234 R C 2.413 178.747 176.300 0.056 0.000 1.127 234 R CA 1.434 57.579 56.100 0.075 0.000 0.968 234 R CB -1.298 29.043 30.300 0.068 0.000 0.861 234 R HN 0.572 nan 8.270 nan 0.000 0.440 235 A N 0.807 123.659 122.820 0.053 0.000 1.972 235 A HA -0.101 4.223 4.320 0.007 0.000 0.219 235 A C 2.275 179.878 177.584 0.033 0.000 1.169 235 A CA 1.107 53.167 52.037 0.039 0.000 0.635 235 A CB -0.382 18.642 19.000 0.041 0.000 0.810 235 A HN 0.200 nan 8.150 nan 0.000 0.446 236 I N -0.782 119.814 120.570 0.044 0.000 2.235 236 I HA -0.186 3.988 4.170 0.007 0.000 0.241 236 I C 2.273 178.396 176.117 0.010 0.000 1.085 236 I CA 0.841 62.163 61.300 0.037 0.000 1.378 236 I CB -0.372 37.667 38.000 0.066 0.000 1.076 236 I HN 0.235 nan 8.210 nan 0.000 0.415 237 L N 0.178 121.421 121.223 0.034 0.000 2.089 237 L HA -0.242 4.102 4.340 0.007 0.000 0.213 237 L C 2.055 178.906 176.870 -0.032 0.000 1.079 237 L CA 1.479 56.321 54.840 0.003 0.000 0.758 237 L CB -0.931 41.176 42.059 0.080 0.000 0.891 237 L HN 0.340 nan 8.230 nan 0.000 0.433 238 T N -1.886 112.665 114.554 -0.006 0.000 2.759 238 T HA 0.350 4.705 4.350 0.007 0.000 0.181 238 T C 0.827 175.516 174.700 -0.019 0.000 0.682 238 T CA 0.351 62.444 62.100 -0.012 0.000 2.176 238 T CB 0.061 68.932 68.868 0.004 0.000 2.720 238 T HN 0.259 nan 8.240 nan 0.000 0.380 239 G N 1.503 110.299 108.800 -0.007 0.000 4.973 239 G HA2 0.436 4.400 3.960 0.007 0.000 0.211 239 G HA3 0.436 4.400 3.960 0.007 0.000 0.211 239 G C -0.659 174.242 174.900 0.002 0.000 0.784 239 G CA -0.478 44.618 45.100 -0.007 0.000 0.657 239 G HN 0.271 nan 8.290 nan 0.000 0.480 240 K N 0.340 120.746 120.400 0.009 0.000 2.221 240 K HA 0.823 5.147 4.320 0.007 0.000 0.243 240 K C 0.261 176.871 176.600 0.017 0.000 0.968 240 K CA -0.686 55.609 56.287 0.014 0.000 0.846 240 K CB 1.868 34.379 32.500 0.019 0.000 1.141 240 K HN 0.119 nan 8.250 nan 0.000 0.434 241 T N 0.466 115.030 114.554 0.017 0.000 0.541 241 T HA -0.176 4.178 4.350 0.007 0.000 0.774 241 T C -1.019 173.690 174.700 0.015 0.000 0.992 241 T CA 0.468 62.578 62.100 0.018 0.000 4.077 241 T CB -0.284 68.598 68.868 0.024 0.000 2.303 241 T HN 0.745 nan 8.240 nan 0.000 0.398 242 T N 4.088 118.651 114.554 0.016 0.000 2.815 242 T HA 0.583 4.937 4.350 0.007 0.000 0.289 242 T C -0.000 174.710 174.700 0.017 0.000 1.000 242 T CA -0.351 61.758 62.100 0.014 0.000 0.958 242 T CB 1.507 70.382 68.868 0.012 0.000 0.944 242 T HN 0.651 nan 8.240 nan 0.000 0.442 243 D N 1.824 122.236 120.400 0.020 0.000 3.203 243 D HA 0.205 4.849 4.640 0.007 0.000 0.249 243 D C 1.013 177.329 176.300 0.026 0.000 1.522 243 D CA -0.062 53.952 54.000 0.024 0.000 1.248 243 D CB 0.356 41.174 40.800 0.030 0.000 1.126 243 D HN 0.550 nan 8.370 nan 0.000 0.326 244 K N 0.235 120.653 120.400 0.031 0.000 1.828 244 K HA 0.602 4.926 4.320 0.007 0.000 0.268 244 K C -0.253 176.370 176.600 0.039 0.000 0.973 244 K CA -0.639 55.666 56.287 0.029 0.000 1.093 244 K CB 0.063 32.577 32.500 0.023 0.000 2.798 244 K HN -0.102 nan 8.250 nan 0.000 1.015 245 S N 2.837 118.557 115.700 0.032 0.000 2.561 245 S HA 0.061 4.535 4.470 0.007 0.000 0.294 245 S C -2.077 172.563 174.600 0.068 0.000 1.294 245 S CA -0.721 57.496 58.200 0.028 0.000 1.055 245 S CB -0.290 62.911 63.200 0.001 0.000 0.819 245 S HN 0.437 nan 8.310 nan 0.000 0.503 246 P HA 0.131 nan 4.420 nan 0.000 0.271 246 P C -0.423 176.990 177.300 0.188 0.000 1.218 246 P CA -0.448 62.740 63.100 0.147 0.000 0.780 246 P CB 0.297 32.096 31.700 0.166 0.000 0.901 247 F N 3.088 123.095 119.950 0.095 0.000 2.541 247 F HA 0.064 4.595 4.527 0.007 0.000 0.378 247 F C 0.079 175.977 175.800 0.163 0.000 1.068 247 F CA 0.018 58.077 58.000 0.100 0.000 1.199 247 F CB 0.330 39.370 39.000 0.067 0.000 1.091 247 F HN 0.010 nan 8.300 nan 0.000 0.555 248 V N 8.323 128.043 119.914 -0.323 0.000 2.455 248 V HA 0.139 4.263 4.120 0.007 0.000 0.273 248 V C 0.424 176.402 176.094 -0.193 0.000 1.045 248 V CA -0.405 61.863 62.300 -0.053 0.000 0.976 248 V CB 0.672 32.535 31.823 0.066 0.000 0.993 248 V HN 0.486 nan 8.190 nan 0.000 0.475 249 I N 6.583 127.168 120.570 0.025 0.000 2.312 249 I HA 0.320 4.494 4.170 0.007 0.000 0.290 249 I C 0.284 176.311 176.117 -0.149 0.000 1.008 249 I CA -0.259 60.970 61.300 -0.120 0.000 1.226 249 I CB 0.675 38.675 38.000 0.000 0.000 1.371 249 I HN 0.859 nan 8.210 nan 0.000 0.468 250 Y N 2.979 123.031 120.300 -0.412 0.000 2.515 250 Y HA 0.363 4.917 4.550 0.007 0.000 0.267 250 Y C -0.312 175.208 175.900 -0.634 0.000 1.058 250 Y CA -0.794 57.085 58.100 -0.367 0.000 1.231 250 Y CB 0.224 38.605 38.460 -0.131 0.000 1.350 250 Y HN 0.517 nan 8.280 nan 0.000 0.554 251 D N -0.646 119.057 120.400 -1.161 0.000 2.812 251 D HA 0.165 4.810 4.640 0.007 0.000 0.318 251 D C 0.923 176.822 176.300 -0.668 0.000 1.234 251 D CA -0.503 53.039 54.000 -0.762 0.000 0.989 251 D CB 0.579 41.220 40.800 -0.265 0.000 1.442 251 D HN 0.015 nan 8.370 nan 0.000 0.537 252 M N 0.691 120.184 119.600 -0.179 0.000 2.065 252 M HA -0.057 4.427 4.480 0.007 0.000 0.259 252 M C 0.818 177.048 176.300 -0.118 0.000 1.069 252 M CA 1.963 57.237 55.300 -0.043 0.000 1.110 252 M CB -0.732 31.895 32.600 0.046 0.000 1.328 252 M HN 0.385 nan 8.290 nan 0.000 0.405 253 N N 0.107 118.723 118.700 -0.140 0.000 2.216 253 N HA -0.084 4.660 4.740 0.007 0.000 0.183 253 N C 1.835 177.258 175.510 -0.146 0.000 1.017 253 N CA 1.726 54.711 53.050 -0.109 0.000 0.861 253 N CB -0.739 37.709 38.487 -0.065 0.000 0.986 253 N HN 0.671 nan 8.380 nan 0.000 0.428 254 S N 0.929 116.426 115.700 -0.338 0.000 2.402 254 S HA -0.045 4.429 4.470 0.007 0.000 0.229 254 S C 2.032 176.599 174.600 -0.056 0.000 1.021 254 S CA 0.369 58.396 58.200 -0.288 0.000 0.974 254 S CB -0.613 62.028 63.200 -0.933 0.000 0.800 254 S HN 0.183 nan 8.310 nan 0.000 0.484 255 L N 0.510 121.607 121.223 -0.210 0.000 2.012 255 L HA 0.053 4.397 4.340 0.007 0.000 0.210 255 L C 2.549 179.409 176.870 -0.017 0.000 1.073 255 L CA 1.884 56.680 54.840 -0.073 0.000 0.748 255 L CB -0.610 41.413 42.059 -0.060 0.000 0.891 255 L HN 0.251 nan 8.230 nan 0.000 0.431 256 M N -1.272 118.305 119.600 -0.038 0.000 2.132 256 M HA -0.184 4.300 4.480 0.007 0.000 0.263 256 M C 2.258 178.534 176.300 -0.040 0.000 1.065 256 M CA 1.926 57.210 55.300 -0.027 0.000 1.122 256 M CB -0.514 32.072 32.600 -0.024 0.000 1.365 256 M HN 0.404 nan 8.290 nan 0.000 0.411 257 M N -1.139 118.443 119.600 -0.029 0.000 2.159 257 M HA -0.087 4.397 4.480 0.007 0.000 0.263 257 M C 1.827 177.980 176.300 -0.245 0.000 1.063 257 M CA 1.943 57.206 55.300 -0.062 0.000 1.110 257 M CB -0.565 32.070 32.600 0.059 0.000 1.374 257 M HN 0.336 nan 8.290 nan 0.000 0.411 258 G N -0.025 108.657 108.800 -0.198 0.000 2.404 258 G HA2 -0.191 3.773 3.960 0.007 0.000 0.215 258 G HA3 -0.191 3.773 3.960 0.007 0.000 0.215 258 G C 1.238 176.010 174.900 -0.213 0.000 1.174 258 G CA 0.789 45.658 45.100 -0.385 0.000 0.780 258 G HN 0.580 nan 8.290 nan 0.000 0.537 259 E N 0.315 120.459 120.200 -0.093 0.000 2.118 259 E HA -0.144 4.210 4.350 0.007 0.000 0.195 259 E C 1.977 178.525 176.600 -0.087 0.000 0.992 259 E CA 0.921 57.282 56.400 -0.065 0.000 0.804 259 E CB -0.125 29.558 29.700 -0.029 0.000 0.741 259 E HN 0.243 nan 8.360 nan 0.000 0.458 260 D N 0.470 120.807 120.400 -0.104 0.000 2.311 260 D HA -0.091 4.554 4.640 0.007 0.000 0.212 260 D C 1.143 177.371 176.300 -0.121 0.000 0.972 260 D CA 1.032 54.972 54.000 -0.099 0.000 0.887 260 D CB 0.234 40.977 40.800 -0.095 0.000 0.915 260 D HN 0.087 nan 8.370 nan 0.000 0.497 261 K N -0.796 119.502 120.400 -0.169 0.000 3.215 261 K HA 0.482 4.806 4.320 0.007 0.000 0.171 261 K C 0.330 176.865 176.600 -0.109 0.000 1.127 261 K CA -0.419 55.772 56.287 -0.159 0.000 1.421 261 K CB 0.809 33.164 32.500 -0.243 0.000 1.962 261 K HN -0.098 nan 8.250 nan 0.000 0.478 262 I N -0.216 120.293 120.570 -0.101 0.000 1.596 262 I HA -0.207 3.968 4.170 0.007 0.000 0.310 262 I C -1.463 174.623 176.117 -0.053 0.000 3.201 262 I CA -0.395 60.866 61.300 -0.065 0.000 1.060 262 I CB 0.312 38.277 38.000 -0.058 0.000 2.589 262 I HN 0.513 nan 8.210 nan 0.000 0.696 274 S N 0.753 116.468 115.700 0.026 0.000 2.548 274 S HA 0.272 4.747 4.470 0.007 0.000 0.277 274 S C 0.854 175.458 174.600 0.007 0.000 1.315 274 S CA -0.201 58.006 58.200 0.012 0.000 1.050 274 S CB 0.733 63.933 63.200 0.001 0.000 0.918 274 S HN 0.282 nan 8.310 nan 0.000 0.497 275 K N 2.523 122.928 120.400 0.008 0.000 2.505 275 K HA 0.119 4.443 4.320 0.007 0.000 0.192 275 K C 0.306 176.911 176.600 0.009 0.000 1.025 275 K CA 0.222 56.514 56.287 0.009 0.000 1.086 275 K CB 0.137 32.643 32.500 0.011 0.000 0.840 275 K HN 0.637 nan 8.250 nan 0.000 0.514 276 E N 1.383 121.582 120.200 -0.001 0.000 2.167 276 E HA 0.035 4.390 4.350 0.007 0.000 0.284 276 E C 0.914 177.498 176.600 -0.027 0.000 1.016 276 E CA -0.338 56.057 56.400 -0.008 0.000 0.817 276 E CB 1.274 30.966 29.700 -0.014 0.000 1.080 276 E HN -0.154 nan 8.360 nan 0.000 0.397 277 V N 4.522 124.435 119.914 -0.001 0.000 2.255 277 V HA -0.341 3.783 4.120 0.007 0.000 0.247 277 V C 2.186 178.243 176.094 -0.062 0.000 1.051 277 V CA 2.405 64.714 62.300 0.016 0.000 1.018 277 V CB -0.743 31.138 31.823 0.097 0.000 0.641 277 V HN 0.852 nan 8.190 nan 0.000 0.445 278 A N -0.181 122.564 122.820 -0.125 0.000 1.917 278 A HA -0.241 4.083 4.320 0.007 0.000 0.219 278 A C 2.176 179.395 177.584 -0.608 0.000 1.182 278 A CA 2.423 54.282 52.037 -0.298 0.000 0.633 278 A CB -0.604 18.290 19.000 -0.177 0.000 0.819 278 A HN 0.552 nan 8.150 nan 0.000 0.448 279 I N -1.782 118.491 120.570 -0.495 0.000 2.333 279 I HA -0.141 4.033 4.170 0.007 0.000 0.246 279 I C 2.663 178.685 176.117 -0.159 0.000 1.106 279 I CA 1.161 62.203 61.300 -0.431 0.000 1.411 279 I CB -0.294 37.564 38.000 -0.236 0.000 1.082 279 I HN 0.323 nan 8.210 nan 0.000 0.420 280 R N 1.427 121.872 120.500 -0.093 0.000 2.080 280 R HA -0.179 4.165 4.340 0.007 0.000 0.236 280 R C 2.387 178.685 176.300 -0.003 0.000 1.137 280 R CA 1.829 57.918 56.100 -0.018 0.000 0.943 280 R CB -0.312 29.990 30.300 0.003 0.000 0.846 280 R HN 0.243 nan 8.270 nan 0.000 0.431 281 I N 0.140 120.700 120.570 -0.017 0.000 2.118 281 I HA -0.335 3.839 4.170 0.007 0.000 0.241 281 I C 2.245 178.358 176.117 -0.007 0.000 1.070 281 I CA 1.486 62.791 61.300 0.008 0.000 1.327 281 I CB -0.435 37.570 38.000 0.008 0.000 1.034 281 I HN 0.194 nan 8.210 nan 0.000 0.405 282 F N 1.722 121.525 119.950 -0.245 0.000 2.091 282 F HA -0.339 4.191 4.527 0.005 0.000 0.299 282 F C 2.667 178.376 175.800 -0.152 0.000 1.103 282 F CA 1.845 59.682 58.000 -0.271 0.000 1.228 282 F CB -0.362 38.337 39.000 -0.502 0.000 0.984 282 F HN 0.073 nan 8.300 nan 0.000 0.477 283 Q N 0.379 120.158 119.800 -0.034 0.000 2.077 283 Q HA -0.162 4.182 4.340 0.007 0.000 0.206 283 Q C 2.599 178.639 176.000 0.067 0.000 0.989 283 Q CA 1.694 57.487 55.803 -0.017 0.000 0.853 283 Q CB -1.688 27.096 28.738 0.078 0.000 0.907 283 Q HN 0.547 nan 8.270 nan 0.000 0.418 284 G N -0.199 108.641 108.800 0.066 0.000 2.418 284 G HA2 -0.255 3.709 3.960 0.007 0.000 0.217 284 G HA3 -0.255 3.709 3.960 0.007 0.000 0.217 284 G C 1.631 176.569 174.900 0.063 0.000 1.158 284 G CA 1.137 46.298 45.100 0.102 0.000 0.771 284 G HN 0.461 nan 8.290 nan 0.000 0.545 285 C N -0.059 119.213 119.300 -0.047 0.000 2.440 285 C HA 0.007 4.471 4.460 0.007 0.000 0.278 285 C C 2.805 177.728 174.990 -0.113 0.000 1.295 285 C CA 0.652 59.619 59.018 -0.086 0.000 1.738 285 C CB -0.975 26.673 27.740 -0.152 0.000 1.987 285 C HN 0.499 nan 8.230 nan 0.000 0.492 286 Q N -0.096 119.575 119.800 -0.215 0.000 2.030 286 Q HA -0.190 4.154 4.340 0.007 0.000 0.204 286 Q C 2.025 178.033 176.000 0.014 0.000 0.986 286 Q CA 1.747 57.453 55.803 -0.162 0.000 0.843 286 Q CB -0.295 28.241 28.738 -0.337 0.000 0.904 286 Q HN 0.680 nan 8.270 nan 0.000 0.420 287 F N 0.281 120.266 119.950 0.059 0.000 2.171 287 F HA -0.178 4.354 4.527 0.009 0.000 0.300 287 F C 2.562 178.313 175.800 -0.082 0.000 1.090 287 F CA 1.386 59.334 58.000 -0.087 0.000 1.293 287 F CB -0.210 38.748 39.000 -0.070 0.000 1.013 287 F HN -0.007 nan 8.300 nan 0.000 0.486 288 R N 0.449 121.027 120.500 0.130 0.000 2.081 288 R HA -0.116 4.228 4.340 0.007 0.000 0.235 288 R C 2.137 178.443 176.300 0.010 0.000 1.131 288 R CA 1.976 58.108 56.100 0.053 0.000 0.960 288 R CB -0.787 29.533 30.300 0.033 0.000 0.856 288 R HN 0.116 nan 8.270 nan 0.000 0.436 289 S N -0.246 115.447 115.700 -0.012 0.000 2.382 289 S HA -0.118 4.356 4.470 0.007 0.000 0.228 289 S C 1.980 176.552 174.600 -0.046 0.000 1.027 289 S CA 1.315 59.491 58.200 -0.040 0.000 0.991 289 S CB -0.379 62.799 63.200 -0.036 0.000 0.823 289 S HN 0.155 nan 8.310 nan 0.000 0.469 290 V N 2.240 122.128 119.914 -0.044 0.000 2.287 290 V HA -0.251 3.873 4.120 0.007 0.000 0.248 290 V C 2.419 178.489 176.094 -0.040 0.000 1.053 290 V CA 1.899 64.160 62.300 -0.064 0.000 1.027 290 V CB -0.822 30.919 31.823 -0.137 0.000 0.646 290 V HN 0.512 nan 8.190 nan 0.000 0.447 291 E N 0.326 120.519 120.200 -0.012 0.000 2.070 291 E HA -0.267 4.087 4.350 0.007 0.000 0.197 291 E C 2.311 178.898 176.600 -0.023 0.000 1.004 291 E CA 1.516 57.908 56.400 -0.014 0.000 0.805 291 E CB -0.404 29.296 29.700 -0.001 0.000 0.744 291 E HN 0.620 nan 8.360 nan 0.000 0.451 292 A N 0.869 123.676 122.820 -0.022 0.000 1.933 292 A HA -0.134 4.190 4.320 0.007 0.000 0.218 292 A C 2.501 180.071 177.584 -0.023 0.000 1.175 292 A CA 1.114 53.144 52.037 -0.013 0.000 0.628 292 A CB -0.577 18.395 19.000 -0.047 0.000 0.814 292 A HN 0.126 nan 8.150 nan 0.000 0.444 293 V N 0.027 119.903 119.914 -0.062 0.000 2.407 293 V HA -0.316 3.808 4.120 0.007 0.000 0.248 293 V C 2.626 178.684 176.094 -0.059 0.000 1.055 293 V CA 2.252 64.503 62.300 -0.082 0.000 1.049 293 V CB -0.849 30.910 31.823 -0.106 0.000 0.662 293 V HN 0.649 nan 8.190 nan 0.000 0.455 294 Q N -0.396 119.372 119.800 -0.054 0.000 2.079 294 Q HA -0.230 4.114 4.340 0.007 0.000 0.200 294 Q C 2.282 178.234 176.000 -0.079 0.000 0.974 294 Q CA 1.751 57.519 55.803 -0.058 0.000 0.840 294 Q CB -0.159 28.547 28.738 -0.054 0.000 0.898 294 Q HN 0.704 nan 8.270 nan 0.000 0.430 295 E N 0.743 120.894 120.200 -0.082 0.000 2.058 295 E HA -0.185 4.169 4.350 0.007 0.000 0.194 295 E C 1.942 178.432 176.600 -0.184 0.000 0.997 295 E CA 1.152 57.443 56.400 -0.182 0.000 0.801 295 E CB -0.125 29.510 29.700 -0.107 0.000 0.746 295 E HN 0.327 nan 8.360 nan 0.000 0.450 296 I N 0.892 121.487 120.570 0.043 0.000 2.286 296 I HA -0.252 3.922 4.170 0.007 0.000 0.248 296 I C 2.329 178.457 176.117 0.020 0.000 1.115 296 I CA 1.032 62.414 61.300 0.136 0.000 1.392 296 I CB -0.388 37.675 38.000 0.106 0.000 1.065 296 I HN 0.117 nan 8.210 nan 0.000 0.418 297 T N -0.161 114.368 114.554 -0.042 0.000 2.708 297 T HA -0.207 4.147 4.350 0.007 0.000 0.266 297 T C 1.838 176.479 174.700 -0.099 0.000 1.037 297 T CA 1.509 63.570 62.100 -0.065 0.000 1.146 297 T CB -0.158 68.686 68.868 -0.040 0.000 0.865 297 T HN 0.237 nan 8.240 nan 0.000 0.435 298 E N -0.085 120.054 120.200 -0.101 0.000 2.152 298 E HA -0.044 4.310 4.350 0.007 0.000 0.192 298 E C 1.703 178.227 176.600 -0.127 0.000 0.983 298 E CA 0.588 56.918 56.400 -0.116 0.000 0.818 298 E CB -0.283 29.336 29.700 -0.134 0.000 0.758 298 E HN 0.612 nan 8.360 nan 0.000 0.467 299 Y N 0.384 120.524 120.300 -0.266 0.000 2.163 299 Y HA -0.155 4.399 4.550 0.006 0.000 0.288 299 Y C 2.042 177.828 175.900 -0.190 0.000 1.136 299 Y CA 1.729 59.699 58.100 -0.216 0.000 1.147 299 Y CB -0.772 37.592 38.460 -0.159 0.000 0.987 299 Y HN 0.064 nan 8.280 nan 0.000 0.509 300 A N 0.514 123.110 122.820 -0.374 0.000 1.958 300 A HA -0.286 4.038 4.320 0.007 0.000 0.221 300 A C 2.207 179.278 177.584 -0.856 0.000 1.178 300 A CA 2.283 53.845 52.037 -0.792 0.000 0.642 300 A CB -0.686 17.738 19.000 -0.960 0.000 0.816 300 A HN 0.577 nan 8.150 nan 0.000 0.453 301 K N 0.027 120.169 120.400 -0.430 0.000 2.211 301 K HA -0.086 4.238 4.320 0.007 0.000 0.203 301 K C 2.143 178.685 176.600 -0.096 0.000 1.050 301 K CA 1.356 57.562 56.287 -0.134 0.000 0.945 301 K CB -0.129 32.344 32.500 -0.044 0.000 0.732 301 K HN 0.660 nan 8.250 nan 0.000 0.451 302 S N 0.544 116.130 115.700 -0.189 0.000 2.562 302 S HA 0.047 4.521 4.470 0.007 0.000 0.221 302 S C 0.698 175.304 174.600 0.010 0.000 0.975 302 S CA -0.159 57.992 58.200 -0.083 0.000 0.918 302 S CB -0.393 62.718 63.200 -0.148 0.000 0.772 302 S HN 0.090 nan 8.310 nan 0.000 0.531 303 I N 3.291 123.759 120.570 -0.169 0.000 2.452 303 I HA 0.266 4.440 4.170 0.007 0.000 0.287 303 I C -2.423 173.704 176.117 0.018 0.000 1.079 303 I CA -2.421 58.830 61.300 -0.083 0.000 1.387 303 I CB 0.471 38.368 38.000 -0.172 0.000 1.404 303 I HN 0.002 nan 8.210 nan 0.000 0.522 304 P HA 0.062 nan 4.420 nan 0.000 0.263 304 P C 0.889 178.198 177.300 0.015 0.000 1.195 304 P CA 0.644 63.712 63.100 -0.052 0.000 0.762 304 P CB 0.763 32.370 31.700 -0.155 0.000 0.799 305 G N 2.780 111.600 108.800 0.033 0.000 2.308 305 G HA2 -0.375 3.589 3.960 0.007 0.000 0.221 305 G HA3 -0.375 3.589 3.960 0.007 0.000 0.221 305 G C 0.888 175.830 174.900 0.070 0.000 1.032 305 G CA 0.202 45.326 45.100 0.041 0.000 0.623 305 G HN 0.492 nan 8.290 nan 0.000 0.506 306 F N 2.418 122.350 119.950 -0.030 0.000 2.102 306 F HA 0.015 4.546 4.527 0.006 0.000 0.298 306 F C 2.782 178.568 175.800 -0.022 0.000 1.105 306 F CA 3.161 61.145 58.000 -0.027 0.000 1.239 306 F CB -0.136 38.841 39.000 -0.038 0.000 0.991 306 F HN 0.450 nan 8.300 nan 0.000 0.474 307 V N -1.615 118.402 119.914 0.171 0.000 2.626 307 V HA -0.221 3.903 4.120 0.007 0.000 0.252 307 V C 1.487 177.557 176.094 -0.039 0.000 1.067 307 V CA 2.222 64.560 62.300 0.064 0.000 1.081 307 V CB -1.468 30.419 31.823 0.107 0.000 0.686 307 V HN 0.425 nan 8.190 nan 0.000 0.468 308 N N 0.533 119.212 118.700 -0.035 0.000 2.512 308 N HA 0.055 4.799 4.740 0.007 0.000 0.183 308 N C 0.229 175.686 175.510 -0.088 0.000 1.073 308 N CA 0.022 53.043 53.050 -0.048 0.000 0.911 308 N CB -0.152 38.318 38.487 -0.029 0.000 0.964 308 N HN 0.314 nan 8.380 nan 0.000 0.447 309 L N 1.556 122.684 121.223 -0.158 0.000 2.483 309 L HA -0.001 4.343 4.340 0.007 0.000 0.275 309 L C 0.487 177.256 176.870 -0.167 0.000 1.220 309 L CA 0.028 54.750 54.840 -0.196 0.000 0.833 309 L CB 0.008 41.857 42.059 -0.349 0.000 1.102 309 L HN 0.078 nan 8.230 nan 0.000 0.490 310 D N 0.771 121.094 120.400 -0.129 0.000 2.586 310 D HA -0.116 4.528 4.640 0.007 0.000 0.234 310 D C 1.161 177.386 176.300 -0.126 0.000 1.132 310 D CA 0.169 54.109 54.000 -0.100 0.000 0.860 310 D CB 0.540 41.295 40.800 -0.075 0.000 1.159 310 D HN 0.445 nan 8.370 nan 0.000 0.490 311 L N 4.681 125.847 121.223 -0.094 0.000 2.127 311 L HA -0.164 4.180 4.340 0.007 0.000 0.211 311 L C 1.536 178.368 176.870 -0.063 0.000 1.089 311 L CA 1.673 56.463 54.840 -0.083 0.000 0.757 311 L CB -0.543 41.488 42.059 -0.047 0.000 0.899 311 L HN 0.518 nan 8.230 nan 0.000 0.434 312 N N -0.076 118.595 118.700 -0.049 0.000 2.142 312 N HA -0.175 4.569 4.740 0.007 0.000 0.186 312 N C 1.359 176.850 175.510 -0.032 0.000 1.023 312 N CA 1.650 54.683 53.050 -0.028 0.000 0.852 312 N CB -0.272 38.204 38.487 -0.018 0.000 0.998 312 N HN 0.447 nan 8.380 nan 0.000 0.424 313 D N 1.391 121.753 120.400 -0.064 0.000 2.117 313 D HA -0.115 4.530 4.640 0.007 0.000 0.197 313 D C 1.999 178.236 176.300 -0.105 0.000 0.987 313 D CA 0.845 54.800 54.000 -0.075 0.000 0.829 313 D CB -0.319 40.419 40.800 -0.103 0.000 0.961 313 D HN 0.356 nan 8.370 nan 0.000 0.460 314 Q N 0.142 119.812 119.800 -0.216 0.000 2.152 314 Q HA -0.134 4.210 4.340 0.007 0.000 0.206 314 Q C 2.284 178.307 176.000 0.037 0.000 0.985 314 Q CA 0.952 56.590 55.803 -0.275 0.000 0.863 314 Q CB -0.022 28.515 28.738 -0.335 0.000 0.904 314 Q HN 0.192 nan 8.270 nan 0.000 0.422 315 V N 0.284 120.210 119.914 0.020 0.000 2.244 315 V HA -0.253 3.871 4.120 0.007 0.000 0.244 315 V C 2.214 178.359 176.094 0.084 0.000 1.042 315 V CA 2.191 64.523 62.300 0.053 0.000 1.006 315 V CB -0.969 30.870 31.823 0.026 0.000 0.641 315 V HN 0.417 nan 8.190 nan 0.000 0.446 316 T N 0.953 115.563 114.554 0.094 0.000 2.620 316 T HA -0.285 4.069 4.350 0.007 0.000 0.267 316 T C 1.848 176.692 174.700 0.240 0.000 1.044 316 T CA 2.200 64.409 62.100 0.182 0.000 1.161 316 T CB -0.491 68.454 68.868 0.127 0.000 0.862 316 T HN 0.285 nan 8.240 nan 0.000 0.438 317 L N -0.017 121.306 121.223 0.165 0.000 2.012 317 L HA -0.126 4.218 4.340 0.007 0.000 0.210 317 L C 2.556 179.551 176.870 0.208 0.000 1.073 317 L CA 0.934 55.895 54.840 0.202 0.000 0.748 317 L CB -0.666 41.544 42.059 0.253 0.000 0.891 317 L HN 0.225 nan 8.230 nan 0.000 0.431 318 L N 0.130 121.467 121.223 0.190 0.000 1.994 318 L HA -0.217 4.127 4.340 0.007 0.000 0.208 318 L C 2.594 179.462 176.870 -0.002 0.000 1.071 318 L CA 1.669 56.560 54.840 0.086 0.000 0.745 318 L CB -1.291 40.813 42.059 0.074 0.000 0.892 318 L HN 0.285 nan 8.230 nan 0.000 0.431 319 K N -0.959 119.443 120.400 0.004 0.000 2.077 319 K HA -0.267 4.057 4.320 0.007 0.000 0.213 319 K C 2.206 178.741 176.600 -0.108 0.000 1.051 319 K CA 2.147 58.369 56.287 -0.109 0.000 0.929 319 K CB -0.261 32.179 32.500 -0.101 0.000 0.715 319 K HN 0.295 nan 8.250 nan 0.000 0.451 320 Y N -0.906 119.436 120.300 0.070 0.000 2.397 320 Y HA 0.090 4.643 4.550 0.006 0.000 0.292 320 Y C 2.414 178.405 175.900 0.152 0.000 1.115 320 Y CA 0.892 59.082 58.100 0.151 0.000 1.208 320 Y CB -0.075 38.431 38.460 0.078 0.000 1.046 320 Y HN 0.202 nan 8.280 nan 0.000 0.552 321 G N -1.155 107.761 108.800 0.194 0.000 2.551 321 G HA2 -0.135 3.829 3.960 0.007 0.000 0.216 321 G HA3 -0.135 3.829 3.960 0.007 0.000 0.216 321 G C 1.728 176.623 174.900 -0.009 0.000 1.137 321 G CA 0.697 45.853 45.100 0.093 0.000 0.798 321 G HN 0.262 nan 8.290 nan 0.000 0.536 322 V N 1.014 120.849 119.914 -0.132 0.000 2.407 322 V HA -0.170 3.954 4.120 0.007 0.000 0.248 322 V C 2.551 178.423 176.094 -0.370 0.000 1.055 322 V CA 2.057 64.185 62.300 -0.287 0.000 1.049 322 V CB -0.508 31.085 31.823 -0.382 0.000 0.662 322 V HN 0.604 nan 8.190 nan 0.000 0.455 323 H N -0.776 118.145 119.070 -0.249 0.000 2.403 323 H HA -0.031 4.528 4.556 0.005 0.000 0.298 323 H C 2.191 177.233 175.328 -0.476 0.000 1.059 323 H CA 1.335 57.136 56.048 -0.411 0.000 1.363 323 H CB -0.002 29.631 29.762 -0.214 0.000 1.410 323 H HN 0.527 nan 8.280 nan 0.000 0.528 324 E N 1.167 121.356 120.200 -0.019 0.000 2.085 324 E HA -0.127 4.227 4.350 0.007 0.000 0.194 324 E C 2.270 178.778 176.600 -0.154 0.000 0.994 324 E CA 0.983 57.352 56.400 -0.053 0.000 0.801 324 E CB -0.032 29.658 29.700 -0.017 0.000 0.743 324 E HN 0.412 nan 8.360 nan 0.000 0.453 325 I N 0.806 121.273 120.570 -0.172 0.000 2.226 325 I HA -0.273 3.901 4.170 0.007 0.000 0.245 325 I C 2.323 178.298 176.117 -0.236 0.000 1.100 325 I CA 1.012 62.204 61.300 -0.179 0.000 1.374 325 I CB -0.209 37.713 38.000 -0.129 0.000 1.057 325 I HN 0.110 nan 8.210 nan 0.000 0.413 326 I N -0.336 120.019 120.570 -0.359 0.000 2.226 326 I HA -0.308 3.866 4.170 0.007 0.000 0.245 326 I C 2.357 178.274 176.117 -0.334 0.000 1.100 326 I CA 1.539 62.594 61.300 -0.407 0.000 1.374 326 I CB -0.356 37.323 38.000 -0.536 0.000 1.057 326 I HN 0.152 nan 8.210 nan 0.000 0.413 327 Y N 0.519 120.725 120.300 -0.156 0.000 2.314 327 Y HA -0.149 4.405 4.550 0.006 0.000 0.293 327 Y C 2.821 178.637 175.900 -0.140 0.000 1.129 327 Y CA 0.910 58.895 58.100 -0.192 0.000 1.201 327 Y CB -1.552 36.707 38.460 -0.336 0.000 0.999 327 Y HN 0.099 nan 8.280 nan 0.000 0.541 328 T N 0.136 114.667 114.554 -0.040 0.000 2.674 328 T HA -0.205 4.149 4.350 0.007 0.000 0.265 328 T C 2.020 176.746 174.700 0.043 0.000 1.039 328 T CA 1.733 63.809 62.100 -0.041 0.000 1.150 328 T CB -0.357 68.517 68.868 0.010 0.000 0.864 328 T HN 0.260 nan 8.240 nan 0.000 0.427 329 M N 0.308 119.896 119.600 -0.020 0.000 2.296 329 M HA 0.032 4.516 4.480 0.007 0.000 0.265 329 M C 2.243 178.543 176.300 0.000 0.000 1.064 329 M CA 0.882 56.157 55.300 -0.041 0.000 1.109 329 M CB -0.416 32.048 32.600 -0.226 0.000 1.396 329 M HN 0.165 nan 8.290 nan 0.000 0.430 330 L N 0.855 122.086 121.223 0.013 0.000 2.141 330 L HA -0.044 4.300 4.340 0.007 0.000 0.209 330 L C 2.537 179.455 176.870 0.079 0.000 1.094 330 L CA 1.719 56.579 54.840 0.034 0.000 0.763 330 L CB -0.719 41.366 42.059 0.043 0.000 0.908 330 L HN 0.189 nan 8.230 nan 0.000 0.437 331 A N -1.092 121.816 122.820 0.146 0.000 1.917 331 A HA -0.262 4.062 4.320 0.007 0.000 0.219 331 A C 2.361 180.060 177.584 0.191 0.000 1.182 331 A CA 2.158 54.315 52.037 0.199 0.000 0.633 331 A CB -1.101 18.073 19.000 0.290 0.000 0.819 331 A HN 0.544 nan 8.150 nan 0.000 0.448 332 S N -0.385 115.425 115.700 0.183 0.000 2.440 332 S HA -0.097 4.377 4.470 0.007 0.000 0.240 332 S C 1.455 176.138 174.600 0.137 0.000 1.014 332 S CA 1.466 59.761 58.200 0.157 0.000 0.980 332 S CB -0.326 62.959 63.200 0.142 0.000 0.775 332 S HN 0.538 nan 8.310 nan 0.000 0.499 333 L N -0.501 120.797 121.223 0.125 0.000 2.590 333 L HA 0.314 4.658 4.340 0.007 0.000 0.227 333 L C 0.412 177.386 176.870 0.173 0.000 1.099 333 L CA 0.136 55.053 54.840 0.129 0.000 0.872 333 L CB -0.093 42.016 42.059 0.084 0.000 1.088 333 L HN 0.258 nan 8.230 nan 0.000 0.479 334 M N 0.760 120.469 119.600 0.180 0.000 2.363 334 M HA 0.241 4.725 4.480 0.007 0.000 0.343 334 M C -0.296 176.177 176.300 0.288 0.000 1.165 334 M CA -0.465 54.991 55.300 0.260 0.000 1.046 334 M CB 1.648 34.379 32.600 0.218 0.000 1.648 334 M HN 0.065 nan 8.290 nan 0.000 0.452 335 N N 1.566 120.479 118.700 0.356 0.000 2.879 335 N HA 0.336 5.080 4.740 0.007 0.000 0.329 335 N C 0.014 175.685 175.510 0.269 0.000 1.337 335 N CA -0.906 52.308 53.050 0.274 0.000 0.844 335 N CB 0.210 38.834 38.487 0.229 0.000 1.236 335 N HN 0.574 nan 8.380 nan 0.000 0.601 336 K N -1.856 118.644 120.400 0.166 0.000 2.439 336 K HA 0.037 4.362 4.320 0.007 0.000 0.197 336 K C -0.337 176.249 176.600 -0.024 0.000 1.041 336 K CA 1.164 57.500 56.287 0.083 0.000 0.970 336 K CB -0.052 32.478 32.500 0.051 0.000 0.773 336 K HN 0.370 nan 8.250 nan 0.000 0.479 337 D N 0.373 120.818 120.400 0.074 0.000 2.417 337 D HA 0.161 4.806 4.640 0.007 0.000 0.207 337 D C 0.643 176.957 176.300 0.023 0.000 1.075 337 D CA 0.668 54.704 54.000 0.060 0.000 0.851 337 D CB 1.301 42.212 40.800 0.186 0.000 0.976 337 D HN 0.422 nan 8.370 nan 0.000 0.505 338 G N -0.284 108.542 108.800 0.043 0.000 2.321 338 G HA2 0.349 4.313 3.960 0.007 0.000 0.296 338 G HA3 0.349 4.313 3.960 0.007 0.000 0.296 338 G C -2.110 172.763 174.900 -0.046 0.000 1.287 338 G CA -0.392 44.545 45.100 -0.271 0.000 0.846 338 G HN 0.002 nan 8.290 nan 0.000 0.508 339 V N 0.453 120.143 119.914 -0.373 0.000 2.686 339 V HA 0.625 4.749 4.120 0.007 0.000 0.306 339 V C -0.148 175.875 176.094 -0.118 0.000 1.065 339 V CA -0.838 61.419 62.300 -0.072 0.000 0.894 339 V CB 1.472 33.290 31.823 -0.009 0.000 1.004 339 V HN 0.791 nan 8.190 nan 0.000 0.424 340 L N 7.237 128.538 121.223 0.129 0.000 2.499 340 L HA 0.327 4.671 4.340 0.007 0.000 0.273 340 L C 0.166 177.101 176.870 0.108 0.000 1.195 340 L CA 0.603 55.562 54.840 0.197 0.000 0.882 340 L CB 0.446 42.632 42.059 0.211 0.000 1.133 340 L HN 0.679 nan 8.230 nan 0.000 0.483 341 I N -1.024 119.619 120.570 0.121 0.000 3.108 341 I HA 0.506 4.680 4.170 0.007 0.000 0.312 341 I C 0.421 176.595 176.117 0.095 0.000 1.095 341 I CA -0.906 60.449 61.300 0.092 0.000 1.000 341 I CB 2.030 40.081 38.000 0.085 0.000 1.229 341 I HN 0.519 nan 8.210 nan 0.000 0.454 342 S N 1.205 116.946 115.700 0.069 0.000 3.631 342 S HA -0.217 4.257 4.470 0.007 0.000 0.366 342 S C 0.405 175.037 174.600 0.053 0.000 0.993 342 S CA 1.437 59.670 58.200 0.054 0.000 1.167 342 S CB -1.622 61.611 63.200 0.056 0.000 0.909 342 S HN 1.012 nan 8.310 nan 0.000 0.478 343 E N -1.163 119.067 120.200 0.050 0.000 2.252 343 E HA -0.148 4.206 4.350 0.007 0.000 0.218 343 E C 1.015 177.654 176.600 0.065 0.000 1.253 343 E CA 1.428 57.857 56.400 0.049 0.000 0.705 343 E CB -1.474 28.244 29.700 0.031 0.000 1.172 343 E HN 1.673 nan 8.360 nan 0.000 0.369 344 G N -0.331 108.524 108.800 0.091 0.000 2.184 344 G HA2 -0.432 3.532 3.960 0.007 0.000 0.264 344 G HA3 -0.432 3.532 3.960 0.007 0.000 0.264 344 G C 0.680 175.652 174.900 0.120 0.000 0.975 344 G CA 0.593 45.761 45.100 0.113 0.000 0.642 344 G HN 0.495 nan 8.290 nan 0.000 0.536 345 Q N -0.253 119.612 119.800 0.109 0.000 2.378 345 Q HA 0.324 4.668 4.340 0.007 0.000 0.205 345 Q C 1.487 177.588 176.000 0.169 0.000 0.954 345 Q CA 0.828 56.698 55.803 0.112 0.000 0.901 345 Q CB 0.326 29.109 28.738 0.076 0.000 0.981 345 Q HN 0.680 nan 8.270 nan 0.000 0.483 346 G N -0.346 108.571 108.800 0.195 0.000 2.642 346 G HA2 0.541 4.505 3.960 0.007 0.000 0.293 346 G HA3 0.541 4.505 3.960 0.007 0.000 0.293 346 G C -2.024 173.065 174.900 0.315 0.000 1.341 346 G CA -0.529 44.726 45.100 0.259 0.000 0.916 346 G HN 0.094 nan 8.290 nan 0.000 0.474 347 F N 0.938 120.971 119.950 0.139 0.000 2.730 347 F HA 0.644 5.176 4.527 0.008 0.000 0.335 347 F C -0.603 175.287 175.800 0.149 0.000 1.212 347 F CA -0.920 57.159 58.000 0.131 0.000 1.016 347 F CB 1.968 41.027 39.000 0.097 0.000 1.290 347 F HN 0.432 nan 8.300 nan 0.000 0.495 348 M N 5.960 125.406 119.600 -0.257 0.000 2.205 348 M HA 0.351 4.835 4.480 0.007 0.000 0.344 348 M C -0.197 175.988 176.300 -0.191 0.000 1.085 348 M CA -0.579 54.687 55.300 -0.058 0.000 1.001 348 M CB 1.524 34.195 32.600 0.120 0.000 1.626 348 M HN 0.756 nan 8.290 nan 0.000 0.442 349 T N 1.108 115.680 114.554 0.030 0.000 2.907 349 T HA 0.231 4.585 4.350 0.007 0.000 0.298 349 T C 0.990 175.717 174.700 0.045 0.000 1.017 349 T CA -0.491 61.624 62.100 0.025 0.000 1.118 349 T CB 1.150 70.119 68.868 0.169 0.000 0.948 349 T HN 0.933 nan 8.240 nan 0.000 0.531 350 R N 1.474 121.852 120.500 -0.203 0.000 2.113 350 R HA -0.224 4.120 4.340 0.007 0.000 0.244 350 R C 2.293 178.523 176.300 -0.118 0.000 1.142 350 R CA 2.334 58.159 56.100 -0.459 0.000 0.953 350 R CB -0.389 29.317 30.300 -0.990 0.000 0.860 350 R HN 0.970 nan 8.270 nan 0.000 0.438 351 E N -0.595 119.584 120.200 -0.035 0.000 2.077 351 E HA -0.237 4.117 4.350 0.007 0.000 0.193 351 E C 1.790 178.470 176.600 0.132 0.000 0.989 351 E CA 1.327 57.753 56.400 0.043 0.000 0.800 351 E CB -0.345 29.391 29.700 0.061 0.000 0.746 351 E HN 0.395 nan 8.360 nan 0.000 0.452 352 F N 1.533 121.514 119.950 0.052 0.000 2.069 352 F HA -0.169 4.362 4.527 0.007 0.000 0.298 352 F C 1.875 177.726 175.800 0.085 0.000 1.113 352 F CA 1.578 59.624 58.000 0.077 0.000 1.214 352 F CB -0.457 38.598 39.000 0.091 0.000 0.978 352 F HN 0.043 nan 8.300 nan 0.000 0.474 353 L N 0.017 121.174 121.223 -0.110 0.000 2.131 353 L HA -0.226 4.118 4.340 0.007 0.000 0.210 353 L C 2.551 179.400 176.870 -0.034 0.000 1.092 353 L CA 1.672 56.440 54.840 -0.121 0.000 0.759 353 L CB -0.699 41.439 42.059 0.131 0.000 0.903 353 L HN 0.136 nan 8.230 nan 0.000 0.435 354 K N 0.111 120.519 120.400 0.014 0.000 2.148 354 K HA -0.159 4.165 4.320 0.007 0.000 0.204 354 K C 2.269 178.874 176.600 0.009 0.000 1.050 354 K CA 1.465 57.771 56.287 0.031 0.000 0.942 354 K CB 0.030 32.545 32.500 0.025 0.000 0.724 354 K HN 0.319 nan 8.250 nan 0.000 0.446 355 S N 0.313 116.003 115.700 -0.016 0.000 2.481 355 S HA 0.011 4.485 4.470 0.007 0.000 0.231 355 S C 0.824 175.409 174.600 -0.026 0.000 0.996 355 S CA -0.109 58.090 58.200 -0.002 0.000 0.942 355 S CB -0.412 62.814 63.200 0.044 0.000 0.768 355 S HN 0.155 nan 8.310 nan 0.000 0.520 356 L N 2.540 123.716 121.223 -0.079 0.000 2.483 356 L HA 0.235 4.579 4.340 0.007 0.000 0.276 356 L C 0.890 177.786 176.870 0.042 0.000 1.213 356 L CA -0.548 54.263 54.840 -0.049 0.000 0.843 356 L CB 0.291 42.313 42.059 -0.061 0.000 1.107 356 L HN 0.398 nan 8.230 nan 0.000 0.487 357 R N 2.434 122.980 120.500 0.077 0.000 2.637 357 R HA 0.373 4.717 4.340 0.007 0.000 0.269 357 R C 0.356 176.694 176.300 0.065 0.000 1.089 357 R CA -0.571 55.571 56.100 0.069 0.000 1.177 357 R CB 0.425 30.767 30.300 0.070 0.000 1.091 357 R HN 0.551 nan 8.270 nan 0.000 0.540 358 K N -1.196 119.205 120.400 0.000 0.000 4.289 358 K HA -0.255 4.069 4.320 0.007 0.000 0.230 358 K C -1.250 175.266 176.600 -0.141 0.000 0.717 358 K CA 1.743 57.987 56.287 -0.070 0.000 0.703 358 K CB -2.502 29.947 32.500 -0.085 0.000 0.779 358 K HN 0.716 nan 8.250 nan 0.000 0.801 359 P HA 0.109 nan 4.420 nan 0.000 0.236 359 P C 1.303 178.512 177.300 -0.150 0.000 1.174 359 P CA 1.032 63.922 63.100 -0.349 0.000 0.840 359 P CB 0.041 31.392 31.700 -0.581 0.000 0.947 360 F N 0.855 120.870 119.950 0.108 0.000 2.407 360 F HA 0.156 4.687 4.527 0.006 0.000 0.299 360 F C 2.439 178.365 175.800 0.209 0.000 1.097 360 F CA 1.249 59.372 58.000 0.205 0.000 1.422 360 F CB -1.517 37.461 39.000 -0.037 0.000 1.067 360 F HN -0.044 nan 8.300 nan 0.000 0.539 361 G N 0.003 108.942 108.800 0.232 0.000 2.598 361 G HA2 -0.161 3.803 3.960 0.007 0.000 0.215 361 G HA3 -0.161 3.803 3.960 0.007 0.000 0.215 361 G C 0.353 175.326 174.900 0.122 0.000 1.131 361 G CA 0.930 46.110 45.100 0.134 0.000 0.785 361 G HN 0.476 nan 8.290 nan 0.000 0.539 362 D N -1.745 118.719 120.400 0.107 0.000 2.571 362 D HA 0.217 4.861 4.640 0.007 0.000 0.239 362 D C 1.066 177.382 176.300 0.027 0.000 1.267 362 D CA -0.726 53.302 54.000 0.047 0.000 0.823 362 D CB -0.286 40.493 40.800 -0.035 0.000 1.056 362 D HN 0.182 nan 8.370 nan 0.000 0.494 363 F N 0.599 120.594 119.950 0.074 0.000 2.098 363 F HA -0.008 4.522 4.527 0.005 0.000 0.294 363 F C 2.172 178.044 175.800 0.121 0.000 1.107 363 F CA 0.965 59.035 58.000 0.116 0.000 1.234 363 F CB 0.016 39.136 39.000 0.200 0.000 1.002 363 F HN -0.036 nan 8.300 nan 0.000 0.472 364 M N -0.459 119.342 119.600 0.335 0.000 2.254 364 M HA -0.116 4.368 4.480 0.007 0.000 0.265 364 M C 2.017 178.459 176.300 0.237 0.000 1.066 364 M CA 1.109 56.539 55.300 0.216 0.000 1.123 364 M CB -1.137 31.607 32.600 0.240 0.000 1.388 364 M HN 0.073 nan 8.290 nan 0.000 0.425 365 E N 0.920 121.284 120.200 0.274 0.000 2.130 365 E HA -0.147 4.207 4.350 0.007 0.000 0.196 365 E C -0.989 175.732 176.600 0.201 0.000 0.998 365 E CA 1.697 58.265 56.400 0.279 0.000 0.806 365 E CB -1.123 28.673 29.700 0.160 0.000 0.738 365 E HN 0.252 nan 8.360 nan 0.000 0.459 366 P HA -0.030 nan 4.420 nan 0.000 0.225 366 P C 0.629 177.967 177.300 0.063 0.000 1.156 366 P CA 1.170 64.306 63.100 0.060 0.000 0.787 366 P CB 0.185 31.873 31.700 -0.020 0.000 0.802 367 K N -1.127 119.278 120.400 0.008 0.000 2.031 367 K HA -0.004 4.320 4.320 0.007 0.000 0.205 367 K C 1.685 178.335 176.600 0.084 0.000 1.049 367 K CA 1.241 57.499 56.287 -0.047 0.000 0.939 367 K CB -1.225 31.164 32.500 -0.185 0.000 0.717 367 K HN 0.005 nan 8.250 nan 0.000 0.438 368 F N 1.980 121.996 119.950 0.110 0.000 2.091 368 F HA -0.224 4.307 4.527 0.007 0.000 0.299 368 F C 2.049 177.913 175.800 0.105 0.000 1.103 368 F CA 1.606 59.669 58.000 0.105 0.000 1.228 368 F CB -0.497 38.549 39.000 0.078 0.000 0.984 368 F HN 0.154 nan 8.300 nan 0.000 0.477 369 E N -0.743 119.630 120.200 0.289 0.000 2.058 369 E HA -0.264 4.090 4.350 0.007 0.000 0.194 369 E C 2.151 178.861 176.600 0.183 0.000 0.997 369 E CA 1.568 58.083 56.400 0.192 0.000 0.801 369 E CB -0.624 29.165 29.700 0.148 0.000 0.746 369 E HN 0.421 nan 8.360 nan 0.000 0.450 370 F N 1.830 121.824 119.950 0.073 0.000 2.095 370 F HA -0.236 4.296 4.527 0.008 0.000 0.298 370 F C 2.281 178.156 175.800 0.125 0.000 1.104 370 F CA 1.665 59.705 58.000 0.067 0.000 1.232 370 F CB -0.399 38.598 39.000 -0.004 0.000 0.987 370 F HN -0.055 nan 8.300 nan 0.000 0.475 371 A N -0.054 122.818 122.820 0.087 0.000 1.902 371 A HA -0.127 4.197 4.320 0.007 0.000 0.217 371 A C 2.332 179.930 177.584 0.024 0.000 1.181 371 A CA 1.904 53.963 52.037 0.038 0.000 0.623 371 A CB -1.437 17.670 19.000 0.179 0.000 0.818 371 A HN 0.318 nan 8.150 nan 0.000 0.443 372 V N 0.158 120.116 119.914 0.073 0.000 2.287 372 V HA -0.305 3.819 4.120 0.007 0.000 0.248 372 V C 2.487 178.574 176.094 -0.011 0.000 1.053 372 V CA 2.511 64.846 62.300 0.058 0.000 1.027 372 V CB -0.621 31.252 31.823 0.083 0.000 0.646 372 V HN 0.587 nan 8.190 nan 0.000 0.447 373 K N -1.138 119.229 120.400 -0.055 0.000 2.103 373 K HA -0.107 4.217 4.320 0.007 0.000 0.204 373 K C 2.092 178.608 176.600 -0.139 0.000 1.052 373 K CA 1.433 57.671 56.287 -0.081 0.000 0.945 373 K CB -0.285 32.182 32.500 -0.055 0.000 0.722 373 K HN 0.397 nan 8.250 nan 0.000 0.443 374 F N 2.743 122.417 119.950 -0.459 0.000 2.146 374 F HA -0.131 4.401 4.527 0.008 0.000 0.298 374 F C 1.657 177.316 175.800 -0.234 0.000 1.096 374 F CA 1.284 59.008 58.000 -0.461 0.000 1.275 374 F CB -0.058 38.425 39.000 -0.862 0.000 1.008 374 F HN 0.013 nan 8.300 nan 0.000 0.480 375 N N 0.496 119.159 118.700 -0.061 0.000 2.453 375 N HA -0.077 4.667 4.740 0.007 0.000 0.183 375 N C 1.809 177.255 175.510 -0.107 0.000 1.041 375 N CA 0.978 53.993 53.050 -0.058 0.000 0.900 375 N CB -0.498 38.016 38.487 0.044 0.000 0.961 375 N HN 0.377 nan 8.380 nan 0.000 0.443 376 A N 0.437 123.184 122.820 -0.121 0.000 2.066 376 A HA 0.031 4.355 4.320 0.007 0.000 0.218 376 A C 2.130 179.626 177.584 -0.147 0.000 1.157 376 A CA 0.518 52.493 52.037 -0.103 0.000 0.670 376 A CB -0.369 18.582 19.000 -0.081 0.000 0.804 376 A HN 0.211 nan 8.150 nan 0.000 0.453 377 L N -1.184 119.886 121.223 -0.255 0.000 2.313 377 L HA -0.036 4.308 4.340 0.007 0.000 0.214 377 L C 0.350 177.067 176.870 -0.255 0.000 1.119 377 L CA 0.722 55.375 54.840 -0.311 0.000 0.809 377 L CB -0.519 41.235 42.059 -0.508 0.000 0.933 377 L HN 0.475 nan 8.230 nan 0.000 0.449 378 E N 0.400 120.482 120.200 -0.196 0.000 2.513 378 E HA -0.200 4.154 4.350 0.007 0.000 0.257 378 E C -0.227 176.372 176.600 -0.002 0.000 1.098 378 E CA 0.022 56.383 56.400 -0.065 0.000 0.752 378 E CB -1.846 27.859 29.700 0.008 0.000 1.324 378 E HN 0.436 nan 8.360 nan 0.000 0.403 379 L N 1.129 122.268 121.223 -0.140 0.000 2.452 379 L HA 0.156 4.501 4.340 0.007 0.000 0.267 379 L C 1.039 177.928 176.870 0.032 0.000 1.188 379 L CA 0.161 54.961 54.840 -0.068 0.000 0.821 379 L CB 0.189 42.127 42.059 -0.201 0.000 1.102 379 L HN 0.127 nan 8.230 nan 0.000 0.470 380 D N -1.131 119.313 120.400 0.073 0.000 2.569 380 D HA 0.153 4.797 4.640 0.007 0.000 0.266 380 D C 0.287 176.602 176.300 0.026 0.000 1.164 380 D CA -0.661 53.367 54.000 0.047 0.000 1.071 380 D CB 0.625 41.434 40.800 0.015 0.000 1.183 380 D HN 0.321 nan 8.370 nan 0.000 0.613 381 D N -0.685 119.741 120.400 0.043 0.000 2.149 381 D HA -0.163 4.481 4.640 0.007 0.000 0.198 381 D C 2.017 178.208 176.300 -0.182 0.000 0.990 381 D CA 1.921 55.904 54.000 -0.028 0.000 0.839 381 D CB -0.308 40.657 40.800 0.276 0.000 0.948 381 D HN 0.478 nan 8.370 nan 0.000 0.460 382 S N 0.553 116.198 115.700 -0.091 0.000 2.406 382 S HA -0.117 4.358 4.470 0.007 0.000 0.228 382 S C 1.463 176.044 174.600 -0.033 0.000 1.020 382 S CA 0.755 58.890 58.200 -0.109 0.000 0.965 382 S CB -0.034 62.962 63.200 -0.340 0.000 0.798 382 S HN 0.110 nan 8.310 nan 0.000 0.488 383 D N 2.194 122.590 120.400 -0.007 0.000 2.097 383 D HA 0.032 4.676 4.640 0.007 0.000 0.197 383 D C 2.060 178.418 176.300 0.096 0.000 0.984 383 D CA 0.916 54.948 54.000 0.053 0.000 0.826 383 D CB -0.450 40.378 40.800 0.047 0.000 0.973 383 D HN 0.348 nan 8.370 nan 0.000 0.460 384 L N 1.127 122.382 121.223 0.052 0.000 2.042 384 L HA -0.180 4.164 4.340 0.007 0.000 0.210 384 L C 2.679 179.597 176.870 0.079 0.000 1.076 384 L CA 1.061 55.991 54.840 0.150 0.000 0.749 384 L CB -0.554 41.579 42.059 0.123 0.000 0.893 384 L HN -0.032 nan 8.230 nan 0.000 0.432 385 A N 0.681 123.356 122.820 -0.240 0.000 1.929 385 A HA -0.279 4.045 4.320 0.007 0.000 0.221 385 A C 2.147 179.891 177.584 0.267 0.000 1.211 385 A CA 2.457 54.452 52.037 -0.069 0.000 0.657 385 A CB -0.846 18.117 19.000 -0.062 0.000 0.827 385 A HN 0.472 nan 8.150 nan 0.000 0.462 386 I N -2.873 117.841 120.570 0.240 0.000 2.480 386 I HA -0.051 4.123 4.170 0.007 0.000 0.251 386 I C 2.298 178.597 176.117 0.304 0.000 1.124 386 I CA 0.899 62.362 61.300 0.271 0.000 1.444 386 I CB -0.362 37.771 38.000 0.223 0.000 1.098 386 I HN 0.375 nan 8.210 nan 0.000 0.428 387 F N 2.384 122.434 119.950 0.167 0.000 2.134 387 F HA -0.204 4.328 4.527 0.008 0.000 0.299 387 F C 2.310 178.216 175.800 0.177 0.000 1.097 387 F CA 1.454 59.558 58.000 0.173 0.000 1.264 387 F CB -0.168 38.940 39.000 0.180 0.000 1.001 387 F HN -0.129 nan 8.300 nan 0.000 0.479 388 I N 1.135 121.736 120.570 0.052 0.000 2.151 388 I HA -0.318 3.856 4.170 0.007 0.000 0.243 388 I C 2.808 178.984 176.117 0.100 0.000 1.080 388 I CA 1.527 62.832 61.300 0.008 0.000 1.339 388 I CB -2.180 35.896 38.000 0.127 0.000 1.039 388 I HN 0.242 nan 8.210 nan 0.000 0.409 389 A N 0.405 123.378 122.820 0.254 0.000 1.908 389 A HA -0.173 4.151 4.320 0.007 0.000 0.218 389 A C 2.586 180.223 177.584 0.088 0.000 1.181 389 A CA 2.051 54.193 52.037 0.174 0.000 0.627 389 A CB -1.058 18.053 19.000 0.185 0.000 0.818 389 A HN 0.263 nan 8.150 nan 0.000 0.445 390 V N 0.292 120.251 119.914 0.074 0.000 2.287 390 V HA -0.305 3.819 4.120 0.007 0.000 0.248 390 V C 2.437 178.517 176.094 -0.024 0.000 1.053 390 V CA 2.143 64.474 62.300 0.051 0.000 1.027 390 V CB -0.704 31.187 31.823 0.114 0.000 0.646 390 V HN 0.595 nan 8.190 nan 0.000 0.447 391 I N -0.322 120.159 120.570 -0.149 0.000 2.127 391 I HA -0.302 3.872 4.170 0.007 0.000 0.241 391 I C 2.305 178.406 176.117 -0.027 0.000 1.075 391 I CA 2.002 63.214 61.300 -0.147 0.000 1.334 391 I CB -0.433 37.401 38.000 -0.278 0.000 1.040 391 I HN 0.243 nan 8.210 nan 0.000 0.405 392 I N 0.368 120.943 120.570 0.008 0.000 2.163 392 I HA -0.263 3.911 4.170 0.007 0.000 0.243 392 I C 1.372 177.562 176.117 0.122 0.000 1.085 392 I CA 1.059 62.400 61.300 0.068 0.000 1.347 392 I CB -0.287 37.734 38.000 0.035 0.000 1.044 392 I HN 0.197 nan 8.210 nan 0.000 0.408 393 L N 1.748 123.035 121.223 0.108 0.000 2.919 393 L HA 0.130 4.474 4.340 0.007 0.000 0.242 393 L C 0.273 177.185 176.870 0.069 0.000 1.366 393 L CA 0.563 55.473 54.840 0.117 0.000 1.212 393 L CB -1.312 40.817 42.059 0.117 0.000 1.604 393 L HN 0.076 nan 8.230 nan 0.000 0.433 394 S N 0.234 115.964 115.700 0.051 0.000 2.416 394 S HA 0.277 4.752 4.470 0.007 0.000 0.287 394 S C 1.438 176.040 174.600 0.004 0.000 1.139 394 S CA -0.314 57.898 58.200 0.021 0.000 1.058 394 S CB 1.379 64.582 63.200 0.006 0.000 0.967 394 S HN 0.594 nan 8.310 nan 0.000 0.495 395 G N 1.881 110.682 108.800 0.002 0.000 2.776 395 G HA2 -0.068 3.896 3.960 0.007 0.000 0.209 395 G HA3 -0.068 3.896 3.960 0.007 0.000 0.209 395 G C 0.494 175.374 174.900 -0.033 0.000 1.145 395 G CA 0.123 45.216 45.100 -0.011 0.000 0.791 395 G HN 0.790 nan 8.290 nan 0.000 0.530 396 D N -0.699 119.673 120.400 -0.046 0.000 2.368 396 D HA 0.103 4.747 4.640 0.007 0.000 0.218 396 D C 0.786 177.002 176.300 -0.140 0.000 1.112 396 D CA -0.618 53.339 54.000 -0.072 0.000 0.834 396 D CB 0.336 41.104 40.800 -0.054 0.000 0.953 396 D HN -0.135 nan 8.370 nan 0.000 0.505 397 R N 1.634 122.028 120.500 -0.177 0.000 2.570 397 R HA 0.216 4.560 4.340 0.007 0.000 0.277 397 R C -2.287 173.807 176.300 -0.344 0.000 1.039 397 R CA -1.975 53.901 56.100 -0.373 0.000 1.065 397 R CB -0.792 29.310 30.300 -0.330 0.000 0.964 397 R HN 0.132 nan 8.270 nan 0.000 0.428 398 P HA 0.042 nan 4.420 nan 0.000 0.263 398 P C 0.595 177.824 177.300 -0.118 0.000 1.195 398 P CA 0.785 63.746 63.100 -0.232 0.000 0.762 398 P CB 0.472 32.070 31.700 -0.169 0.000 0.799 399 G N 2.201 110.969 108.800 -0.054 0.000 2.141 399 G HA2 -0.238 3.726 3.960 0.007 0.000 0.242 399 G HA3 -0.238 3.726 3.960 0.007 0.000 0.242 399 G C 0.053 174.948 174.900 -0.008 0.000 0.982 399 G CA -0.527 44.569 45.100 -0.006 0.000 0.662 399 G HN 0.453 nan 8.290 nan 0.000 0.527 400 L N -0.144 121.060 121.223 -0.032 0.000 2.483 400 L HA 0.241 4.585 4.340 0.007 0.000 0.276 400 L C 2.062 178.918 176.870 -0.024 0.000 1.213 400 L CA -0.175 54.648 54.840 -0.028 0.000 0.843 400 L CB 0.588 42.623 42.059 -0.040 0.000 1.107 400 L HN 0.145 nan 8.230 nan 0.000 0.487 401 L N 2.014 123.222 121.223 -0.024 0.000 2.221 401 L HA 0.052 4.396 4.340 0.007 0.000 0.202 401 L C 0.407 177.262 176.870 -0.025 0.000 1.074 401 L CA 0.885 55.712 54.840 -0.022 0.000 0.795 401 L CB 0.034 42.080 42.059 -0.022 0.000 0.960 401 L HN 0.649 nan 8.230 nan 0.000 0.458 402 N N -1.087 117.594 118.700 -0.032 0.000 2.904 402 N HA 0.169 4.913 4.740 0.007 0.000 0.257 402 N C 0.768 176.260 175.510 -0.030 0.000 1.363 402 N CA -0.252 52.780 53.050 -0.030 0.000 0.856 402 N CB 1.592 40.058 38.487 -0.035 0.000 1.166 402 N HN -0.170 nan 8.380 nan 0.000 0.499 403 V N 0.801 120.700 119.914 -0.024 0.000 2.278 403 V HA -0.351 3.774 4.120 0.007 0.000 0.251 403 V C 2.536 178.622 176.094 -0.013 0.000 1.062 403 V CA 1.820 64.107 62.300 -0.020 0.000 1.038 403 V CB -0.310 31.502 31.823 -0.018 0.000 0.646 403 V HN 0.513 nan 8.190 nan 0.000 0.447 404 K N 1.047 121.440 120.400 -0.012 0.000 2.000 404 K HA -0.165 4.159 4.320 0.007 0.000 0.218 404 K C -0.035 176.562 176.600 -0.005 0.000 1.053 404 K CA 2.475 58.758 56.287 -0.006 0.000 0.946 404 K CB -1.729 30.767 32.500 -0.007 0.000 0.723 404 K HN 0.445 nan 8.250 nan 0.000 0.446 405 P HA -0.100 nan 4.420 nan 0.000 0.225 405 P C 1.214 178.509 177.300 -0.007 0.000 1.148 405 P CA 1.244 64.337 63.100 -0.012 0.000 0.779 405 P CB 0.010 31.696 31.700 -0.024 0.000 0.780 406 I N -0.168 120.397 120.570 -0.008 0.000 2.480 406 I HA -0.105 4.070 4.170 0.007 0.000 0.251 406 I C 2.525 178.657 176.117 0.025 0.000 1.124 406 I CA 1.048 62.352 61.300 0.007 0.000 1.444 406 I CB -0.455 37.544 38.000 -0.002 0.000 1.098 406 I HN -0.066 nan 8.210 nan 0.000 0.428 407 E N 0.972 121.182 120.200 0.017 0.000 2.047 407 E HA -0.220 4.134 4.350 0.007 0.000 0.191 407 E C 1.658 178.277 176.600 0.031 0.000 0.987 407 E CA 1.276 57.691 56.400 0.025 0.000 0.799 407 E CB 0.048 29.759 29.700 0.018 0.000 0.752 407 E HN 0.369 nan 8.360 nan 0.000 0.449 408 D N 0.623 121.036 120.400 0.022 0.000 2.133 408 D HA -0.195 4.449 4.640 0.007 0.000 0.195 408 D C 1.900 178.218 176.300 0.030 0.000 0.997 408 D CA 1.055 55.069 54.000 0.023 0.000 0.840 408 D CB -0.226 40.582 40.800 0.013 0.000 0.947 408 D HN 0.234 nan 8.370 nan 0.000 0.452 409 I N 0.303 120.893 120.570 0.034 0.000 2.252 409 I HA -0.237 3.937 4.170 0.007 0.000 0.245 409 I C 2.557 178.711 176.117 0.060 0.000 1.102 409 I CA 0.933 62.260 61.300 0.045 0.000 1.385 409 I CB -0.285 37.749 38.000 0.056 0.000 1.064 409 I HN 0.007 nan 8.210 nan 0.000 0.414 410 Q N 0.782 120.621 119.800 0.065 0.000 2.167 410 Q HA -0.222 4.122 4.340 0.007 0.000 0.202 410 Q C 1.649 177.703 176.000 0.089 0.000 0.970 410 Q CA 1.524 57.376 55.803 0.081 0.000 0.855 410 Q CB 0.082 28.865 28.738 0.075 0.000 0.911 410 Q HN 0.446 nan 8.270 nan 0.000 0.438 411 D N 0.575 121.018 120.400 0.073 0.000 2.106 411 D HA -0.188 4.456 4.640 0.007 0.000 0.191 411 D C 1.569 177.912 176.300 0.071 0.000 0.997 411 D CA 1.182 55.225 54.000 0.073 0.000 0.834 411 D CB -0.452 40.380 40.800 0.053 0.000 0.956 411 D HN 0.254 nan 8.370 nan 0.000 0.448 412 N N 0.178 118.912 118.700 0.057 0.000 2.149 412 N HA -0.093 4.651 4.740 0.007 0.000 0.188 412 N C 2.050 177.599 175.510 0.065 0.000 1.019 412 N CA 0.432 53.511 53.050 0.048 0.000 0.857 412 N CB -0.301 38.207 38.487 0.035 0.000 0.997 412 N HN 0.276 nan 8.380 nan 0.000 0.426 413 L N 0.399 121.675 121.223 0.088 0.000 2.072 413 L HA -0.044 4.300 4.340 0.007 0.000 0.205 413 L C 2.273 179.234 176.870 0.150 0.000 1.079 413 L CA 0.568 55.478 54.840 0.116 0.000 0.752 413 L CB -0.402 41.731 42.059 0.123 0.000 0.906 413 L HN 0.107 nan 8.230 nan 0.000 0.436 414 L N -0.550 120.777 121.223 0.173 0.000 2.012 414 L HA -0.271 4.073 4.340 0.007 0.000 0.210 414 L C 2.777 179.715 176.870 0.113 0.000 1.073 414 L CA 1.501 56.495 54.840 0.257 0.000 0.748 414 L CB -0.506 41.719 42.059 0.278 0.000 0.891 414 L HN 0.365 nan 8.230 nan 0.000 0.431 415 Q N -0.518 119.309 119.800 0.045 0.000 2.096 415 Q HA -0.226 4.118 4.340 0.007 0.000 0.204 415 Q C 2.392 178.367 176.000 -0.041 0.000 0.982 415 Q CA 1.697 57.478 55.803 -0.037 0.000 0.850 415 Q CB -0.295 28.437 28.738 -0.010 0.000 0.901 415 Q HN 0.578 nan 8.270 nan 0.000 0.422 416 A N 0.762 123.594 122.820 0.019 0.000 1.933 416 A HA -0.173 4.151 4.320 0.007 0.000 0.218 416 A C 2.031 179.635 177.584 0.034 0.000 1.175 416 A CA 1.196 53.252 52.037 0.032 0.000 0.628 416 A CB -0.510 18.530 19.000 0.067 0.000 0.814 416 A HN 0.343 nan 8.150 nan 0.000 0.444 417 L N -0.163 121.103 121.223 0.073 0.000 2.044 417 L HA -0.053 4.292 4.340 0.007 0.000 0.205 417 L C 2.233 179.094 176.870 -0.015 0.000 1.075 417 L CA 2.557 57.469 54.840 0.120 0.000 0.747 417 L CB -0.674 41.561 42.059 0.292 0.000 0.903 417 L HN 0.565 nan 8.230 nan 0.000 0.435 418 E N -0.675 119.332 120.200 -0.322 0.000 2.070 418 E HA -0.300 4.054 4.350 0.007 0.000 0.197 418 E C 2.196 178.617 176.600 -0.297 0.000 1.004 418 E CA 1.845 57.809 56.400 -0.726 0.000 0.805 418 E CB -0.276 28.763 29.700 -1.103 0.000 0.744 418 E HN 0.437 nan 8.360 nan 0.000 0.451 419 L N 1.077 122.191 121.223 -0.182 0.000 2.046 419 L HA -0.204 4.140 4.340 0.007 0.000 0.208 419 L C 2.461 179.305 176.870 -0.044 0.000 1.077 419 L CA 2.031 56.815 54.840 -0.094 0.000 0.747 419 L CB -0.625 41.397 42.059 -0.063 0.000 0.896 419 L HN 0.165 nan 8.230 nan 0.000 0.432 420 Q N -0.444 119.347 119.800 -0.016 0.000 2.084 420 Q HA -0.188 4.156 4.340 0.007 0.000 0.202 420 Q C 2.044 178.074 176.000 0.050 0.000 0.978 420 Q CA 2.129 57.944 55.803 0.018 0.000 0.844 420 Q CB -0.472 28.293 28.738 0.045 0.000 0.898 420 Q HN 0.615 nan 8.270 nan 0.000 0.426 421 L N -0.186 121.070 121.223 0.055 0.000 2.109 421 L HA -0.107 4.237 4.340 0.007 0.000 0.207 421 L C 2.402 179.331 176.870 0.099 0.000 1.086 421 L CA 1.205 56.110 54.840 0.108 0.000 0.760 421 L CB -0.410 41.684 42.059 0.059 0.000 0.910 421 L HN 0.169 nan 8.230 nan 0.000 0.437 422 K N -0.172 120.242 120.400 0.022 0.000 2.057 422 K HA -0.145 4.179 4.320 0.007 0.000 0.206 422 K C 2.060 178.667 176.600 0.011 0.000 1.050 422 K CA 1.030 57.322 56.287 0.009 0.000 0.935 422 K CB -0.149 32.333 32.500 -0.031 0.000 0.715 422 K HN 0.087 nan 8.250 nan 0.000 0.439 423 L N 1.513 122.735 121.223 -0.002 0.000 2.072 423 L HA -0.113 4.231 4.340 0.007 0.000 0.205 423 L C 1.870 178.716 176.870 -0.041 0.000 1.079 423 L CA 1.655 56.483 54.840 -0.020 0.000 0.752 423 L CB -0.737 41.307 42.059 -0.025 0.000 0.906 423 L HN 0.288 nan 8.230 nan 0.000 0.436 424 N N -2.044 116.631 118.700 -0.041 0.000 2.325 424 N HA -0.056 4.688 4.740 0.007 0.000 0.182 424 N C 0.031 175.328 175.510 -0.355 0.000 1.088 424 N CA 0.092 53.044 53.050 -0.163 0.000 0.879 424 N CB 0.297 38.702 38.487 -0.135 0.000 0.983 424 N HN 0.404 nan 8.380 nan 0.000 0.471 425 H N 0.334 119.380 119.070 -0.040 0.000 2.439 425 H HA 0.209 4.769 4.556 0.007 0.000 0.230 425 H C -1.858 173.452 175.328 -0.030 0.000 1.420 425 H CA -1.237 54.788 56.048 -0.038 0.000 1.305 425 H CB 1.556 31.293 29.762 -0.043 0.000 1.667 425 H HN 0.331 nan 8.280 nan 0.000 0.515 426 P HA -0.175 nan 4.420 nan 0.000 0.220 426 P C 1.496 178.808 177.300 0.020 0.000 1.148 426 P CA 1.120 64.229 63.100 0.015 0.000 0.803 426 P CB 0.433 32.127 31.700 -0.011 0.000 0.782 427 E N 0.120 120.333 120.200 0.023 0.000 2.358 427 E HA -0.032 4.322 4.350 0.007 0.000 0.195 427 E C 0.299 176.912 176.600 0.023 0.000 1.010 427 E CA 0.479 56.889 56.400 0.018 0.000 0.856 427 E CB -0.358 29.349 29.700 0.011 0.000 0.795 427 E HN 0.056 nan 8.360 nan 0.000 0.504 428 S N 0.675 116.398 115.700 0.038 0.000 2.622 428 S HA 0.244 4.718 4.470 0.007 0.000 0.283 428 S C 0.492 175.106 174.600 0.023 0.000 1.197 428 S CA -0.144 58.068 58.200 0.021 0.000 1.146 428 S CB 0.991 64.193 63.200 0.004 0.000 1.007 428 S HN 0.179 nan 8.310 nan 0.000 0.478 429 S N 3.362 119.074 115.700 0.020 0.000 2.423 429 S HA 0.003 4.477 4.470 0.007 0.000 0.231 429 S C 1.206 175.828 174.600 0.038 0.000 1.014 429 S CA 1.029 59.244 58.200 0.026 0.000 0.965 429 S CB -0.059 63.153 63.200 0.020 0.000 0.785 429 S HN 0.726 nan 8.310 nan 0.000 0.495 430 Q N 0.719 120.536 119.800 0.028 0.000 2.189 430 Q HA 0.319 4.663 4.340 0.007 0.000 0.221 430 Q C 1.345 177.360 176.000 0.024 0.000 0.848 430 Q CA -0.200 55.627 55.803 0.040 0.000 1.007 430 Q CB 0.148 28.900 28.738 0.024 0.000 1.116 430 Q HN 0.464 nan 8.270 nan 0.000 0.481 431 L N -0.352 120.877 121.223 0.010 0.000 2.083 431 L HA -0.163 4.181 4.340 0.007 0.000 0.209 431 L C 1.849 178.715 176.870 -0.008 0.000 1.083 431 L CA 1.317 56.125 54.840 -0.053 0.000 0.752 431 L CB -0.257 41.727 42.059 -0.126 0.000 0.899 431 L HN 0.221 nan 8.230 nan 0.000 0.433 432 F N 0.900 120.803 119.950 -0.078 0.000 2.065 432 F HA -0.282 4.250 4.527 0.007 0.000 0.298 432 F C 2.442 178.231 175.800 -0.018 0.000 1.112 432 F CA 1.602 59.577 58.000 -0.041 0.000 1.212 432 F CB -0.733 38.262 39.000 -0.008 0.000 0.975 432 F HN 0.111 nan 8.300 nan 0.000 0.476 433 A N 0.468 123.243 122.820 -0.074 0.000 1.859 433 A HA -0.272 4.052 4.320 0.007 0.000 0.217 433 A C 2.282 179.794 177.584 -0.121 0.000 1.198 433 A CA 2.323 54.277 52.037 -0.138 0.000 0.629 433 A CB -0.920 18.069 19.000 -0.019 0.000 0.830 433 A HN 0.495 nan 8.150 nan 0.000 0.446 434 K N -0.990 119.362 120.400 -0.080 0.000 2.034 434 K HA -0.203 4.122 4.320 0.007 0.000 0.214 434 K C 1.941 178.485 176.600 -0.093 0.000 1.051 434 K CA 1.591 57.831 56.287 -0.077 0.000 0.931 434 K CB -0.533 31.913 32.500 -0.090 0.000 0.715 434 K HN 0.357 nan 8.250 nan 0.000 0.446 435 L N 1.698 122.828 121.223 -0.155 0.000 2.012 435 L HA -0.168 4.176 4.340 0.007 0.000 0.210 435 L C 1.989 178.821 176.870 -0.064 0.000 1.073 435 L CA 1.552 56.273 54.840 -0.198 0.000 0.748 435 L CB -0.513 41.350 42.059 -0.326 0.000 0.891 435 L HN 0.186 nan 8.230 nan 0.000 0.431 436 L N -1.216 119.933 121.223 -0.123 0.000 2.043 436 L HA -0.299 4.045 4.340 0.007 0.000 0.212 436 L C 2.559 179.442 176.870 0.022 0.000 1.075 436 L CA 1.515 56.318 54.840 -0.061 0.000 0.752 436 L CB -0.623 41.282 42.059 -0.256 0.000 0.891 436 L HN 0.368 nan 8.230 nan 0.000 0.432 437 Q N -0.275 119.525 119.800 0.001 0.000 2.291 437 Q HA -0.131 4.213 4.340 0.007 0.000 0.205 437 Q C 1.836 177.902 176.000 0.110 0.000 0.970 437 Q CA 0.865 56.692 55.803 0.041 0.000 0.876 437 Q CB 0.118 28.867 28.738 0.019 0.000 0.935 437 Q HN 0.212 nan 8.270 nan 0.000 0.455 438 K N -0.256 120.247 120.400 0.170 0.000 2.574 438 K HA -0.078 4.246 4.320 0.007 0.000 0.193 438 K C 1.328 178.111 176.600 0.304 0.000 1.035 438 K CA 0.556 57.026 56.287 0.305 0.000 0.982 438 K CB 0.027 32.800 32.500 0.456 0.000 0.795 438 K HN 0.255 nan 8.250 nan 0.000 0.491 439 M N 0.343 120.074 119.600 0.218 0.000 2.099 439 M HA -0.097 4.387 4.480 0.007 0.000 0.262 439 M C 1.875 178.230 176.300 0.091 0.000 1.067 439 M CA 1.708 57.096 55.300 0.146 0.000 1.124 439 M CB -0.998 31.668 32.600 0.109 0.000 1.353 439 M HN 0.082 nan 8.290 nan 0.000 0.410 440 T N 0.162 114.768 114.554 0.086 0.000 2.684 440 T HA -0.165 4.189 4.350 0.007 0.000 0.267 440 T C 1.290 176.025 174.700 0.057 0.000 1.036 440 T CA 1.734 63.870 62.100 0.059 0.000 1.148 440 T CB -0.768 68.132 68.868 0.054 0.000 0.863 440 T HN 0.327 nan 8.240 nan 0.000 0.436 441 D N 1.283 121.743 120.400 0.099 0.000 2.182 441 D HA -0.025 4.619 4.640 0.007 0.000 0.201 441 D C 2.031 178.316 176.300 -0.025 0.000 0.986 441 D CA 0.622 54.690 54.000 0.113 0.000 0.847 441 D CB -0.544 40.432 40.800 0.293 0.000 0.942 441 D HN 0.306 nan 8.370 nan 0.000 0.467 442 L N 0.191 121.379 121.223 -0.058 0.000 2.007 442 L HA -0.074 4.270 4.340 0.007 0.000 0.205 442 L C 2.530 179.353 176.870 -0.079 0.000 1.073 442 L CA 0.716 55.446 54.840 -0.183 0.000 0.744 442 L CB -0.153 41.838 42.059 -0.113 0.000 0.898 442 L HN -0.083 nan 8.230 nan 0.000 0.435 443 R N 0.060 120.551 120.500 -0.016 0.000 2.162 443 R HA -0.308 4.036 4.340 0.007 0.000 0.245 443 R C 2.084 178.377 176.300 -0.011 0.000 1.129 443 R CA 2.132 58.234 56.100 0.003 0.000 0.940 443 R CB -1.115 29.194 30.300 0.016 0.000 0.875 443 R HN 0.372 nan 8.270 nan 0.000 0.437 444 Q N 0.626 120.416 119.800 -0.017 0.000 2.045 444 Q HA -0.144 4.201 4.340 0.007 0.000 0.206 444 Q C 2.021 177.987 176.000 -0.056 0.000 0.991 444 Q CA 1.628 57.416 55.803 -0.024 0.000 0.851 444 Q CB -0.296 28.437 28.738 -0.009 0.000 0.911 444 Q HN 0.248 nan 8.270 nan 0.000 0.418 445 I N -0.145 120.355 120.570 -0.116 0.000 2.194 445 I HA -0.263 3.912 4.170 0.007 0.000 0.246 445 I C 2.279 178.322 176.117 -0.123 0.000 1.093 445 I CA 1.057 62.233 61.300 -0.206 0.000 1.355 445 I CB -1.401 36.333 38.000 -0.443 0.000 1.046 445 I HN 0.152 nan 8.210 nan 0.000 0.413 446 V N 0.970 120.868 119.914 -0.027 0.000 2.307 446 V HA -0.269 3.855 4.120 0.007 0.000 0.245 446 V C 2.692 178.827 176.094 0.068 0.000 1.045 446 V CA 2.328 64.671 62.300 0.072 0.000 1.024 446 V CB -1.401 30.439 31.823 0.027 0.000 0.651 446 V HN 0.595 nan 8.190 nan 0.000 0.449 447 T N -1.643 112.924 114.554 0.022 0.000 2.746 447 T HA -0.241 4.114 4.350 0.007 0.000 0.267 447 T C 1.675 176.374 174.700 -0.001 0.000 1.039 447 T CA 1.741 63.850 62.100 0.016 0.000 1.142 447 T CB -0.431 68.440 68.868 0.005 0.000 0.866 447 T HN 0.561 nan 8.240 nan 0.000 0.444 448 E N 0.450 120.637 120.200 -0.021 0.000 2.023 448 E HA -0.237 4.117 4.350 0.007 0.000 0.196 448 E C 2.183 178.738 176.600 -0.075 0.000 1.003 448 E CA 1.646 58.010 56.400 -0.061 0.000 0.809 448 E CB -0.353 29.302 29.700 -0.075 0.000 0.755 448 E HN 0.698 nan 8.360 nan 0.000 0.449 449 H N 0.313 119.316 119.070 -0.112 0.000 2.357 449 H HA -0.155 4.404 4.556 0.006 0.000 0.296 449 H C 1.949 177.257 175.328 -0.032 0.000 1.108 449 H CA 1.890 57.903 56.048 -0.059 0.000 1.273 449 H CB -0.172 29.656 29.762 0.110 0.000 1.367 449 H HN -0.034 nan 8.280 nan 0.000 0.498 450 V N 0.245 120.188 119.914 0.049 0.000 2.343 450 V HA -0.267 3.857 4.120 0.007 0.000 0.247 450 V C 2.507 178.539 176.094 -0.103 0.000 1.051 450 V CA 2.080 64.373 62.300 -0.013 0.000 1.036 450 V CB -0.644 31.225 31.823 0.077 0.000 0.654 450 V HN 0.465 nan 8.190 nan 0.000 0.451 451 Q N 0.027 119.759 119.800 -0.112 0.000 2.135 451 Q HA -0.216 4.128 4.340 0.007 0.000 0.204 451 Q C 1.814 177.685 176.000 -0.215 0.000 0.981 451 Q CA 2.028 57.748 55.803 -0.139 0.000 0.856 451 Q CB -0.401 28.264 28.738 -0.122 0.000 0.902 451 Q HN 0.476 nan 8.270 nan 0.000 0.425 452 L N -0.428 120.590 121.223 -0.342 0.000 2.093 452 L HA -0.098 4.246 4.340 0.007 0.000 0.208 452 L C 2.050 178.751 176.870 -0.282 0.000 1.085 452 L CA 0.980 55.517 54.840 -0.505 0.000 0.755 452 L CB -1.170 40.211 42.059 -1.130 0.000 0.904 452 L HN 0.267 nan 8.230 nan 0.000 0.435 453 L N -0.614 120.487 121.223 -0.203 0.000 1.989 453 L HA -0.215 4.130 4.340 0.007 0.000 0.211 453 L C 2.608 179.413 176.870 -0.108 0.000 1.071 453 L CA 1.624 56.406 54.840 -0.098 0.000 0.749 453 L CB -1.241 40.682 42.059 -0.227 0.000 0.890 453 L HN 0.349 nan 8.230 nan 0.000 0.431 454 Q N -0.883 118.847 119.800 -0.117 0.000 2.297 454 Q HA -0.122 4.222 4.340 0.007 0.000 0.208 454 Q C 2.365 178.302 176.000 -0.105 0.000 0.981 454 Q CA 1.062 56.809 55.803 -0.092 0.000 0.876 454 Q CB -0.690 28.002 28.738 -0.077 0.000 0.921 454 Q HN 0.390 nan 8.270 nan 0.000 0.446 455 V N 0.538 120.368 119.914 -0.140 0.000 2.407 455 V HA -0.181 3.943 4.120 0.007 0.000 0.245 455 V C 2.246 178.238 176.094 -0.171 0.000 1.041 455 V CA 1.058 63.262 62.300 -0.159 0.000 1.040 455 V CB -0.414 31.287 31.823 -0.204 0.000 0.671 455 V HN 0.237 nan 8.190 nan 0.000 0.455 456 I N 0.255 120.712 120.570 -0.187 0.000 2.163 456 I HA -0.302 3.872 4.170 0.007 0.000 0.243 456 I C 2.584 178.635 176.117 -0.111 0.000 1.085 456 I CA 1.924 63.107 61.300 -0.195 0.000 1.347 456 I CB -0.496 37.384 38.000 -0.201 0.000 1.044 456 I HN 0.280 nan 8.210 nan 0.000 0.408 457 K N 0.843 121.193 120.400 -0.083 0.000 2.228 457 K HA -0.233 4.091 4.320 0.007 0.000 0.205 457 K C 1.551 178.119 176.600 -0.053 0.000 1.045 457 K CA 1.521 57.775 56.287 -0.054 0.000 0.931 457 K CB 0.179 32.650 32.500 -0.048 0.000 0.727 457 K HN 0.122 nan 8.250 nan 0.000 0.458 458 K N -0.885 119.473 120.400 -0.071 0.000 2.425 458 K HA 0.048 4.372 4.320 0.007 0.000 0.201 458 K C 1.519 178.079 176.600 -0.066 0.000 1.128 458 K CA 1.068 57.318 56.287 -0.062 0.000 1.000 458 K CB 1.079 33.541 32.500 -0.064 0.000 0.961 458 K HN 0.376 nan 8.250 nan 0.000 0.555 459 T N -2.085 112.418 114.554 -0.085 0.000 2.958 459 T HA 0.212 4.566 4.350 0.007 0.000 0.256 459 T C 0.137 174.796 174.700 -0.067 0.000 0.983 459 T CA -0.244 61.807 62.100 -0.082 0.000 0.924 459 T CB 0.571 69.375 68.868 -0.106 0.000 1.136 459 T HN -0.219 nan 8.240 nan 0.000 0.506 460 E N 1.374 121.534 120.200 -0.067 0.000 2.179 460 E HA 0.362 4.717 4.350 0.007 0.000 0.275 460 E C 0.425 177.015 176.600 -0.016 0.000 0.945 460 E CA -0.281 56.103 56.400 -0.028 0.000 0.792 460 E CB 2.016 31.712 29.700 -0.006 0.000 1.125 460 E HN 0.190 nan 8.360 nan 0.000 0.397 461 T N 0.569 115.121 114.554 -0.004 0.000 2.904 461 T HA -0.073 4.281 4.350 0.007 0.000 0.243 461 T C 0.196 174.898 174.700 0.004 0.000 1.024 461 T CA 0.790 62.889 62.100 -0.002 0.000 1.158 461 T CB -0.058 68.810 68.868 -0.002 0.000 0.867 461 T HN 0.439 nan 8.240 nan 0.000 0.429 462 D N 1.166 121.572 120.400 0.010 0.000 3.057 462 D HA 0.270 4.915 4.640 0.007 0.000 0.246 462 D C 0.836 177.145 176.300 0.016 0.000 1.238 462 D CA -0.156 53.851 54.000 0.012 0.000 0.949 462 D CB 0.382 41.189 40.800 0.013 0.000 1.086 462 D HN 0.197 nan 8.370 nan 0.000 0.487 463 M N 0.134 119.743 119.600 0.016 0.000 2.466 463 M HA 0.167 4.652 4.480 0.007 0.000 0.265 463 M C 0.098 176.407 176.300 0.015 0.000 1.122 463 M CA 0.181 55.500 55.300 0.031 0.000 1.157 463 M CB -0.223 32.400 32.600 0.039 0.000 1.352 463 M HN 0.091 nan 8.290 nan 0.000 0.464 464 S N 2.009 117.702 115.700 -0.011 0.000 3.312 464 S HA -0.085 4.390 4.470 0.007 0.000 0.423 464 S C -0.552 173.958 174.600 -0.151 0.000 0.840 464 S CA -0.089 58.078 58.200 -0.055 0.000 1.357 464 S CB -1.273 61.899 63.200 -0.047 0.000 0.969 464 S HN 0.346 nan 8.310 nan 0.000 0.641 465 L N 4.390 125.547 121.223 -0.110 0.000 2.371 465 L HA 0.381 4.725 4.340 0.007 0.000 0.272 465 L C 1.241 178.005 176.870 -0.176 0.000 1.124 465 L CA 0.058 54.795 54.840 -0.172 0.000 0.816 465 L CB -0.132 41.904 42.059 -0.038 0.000 1.129 465 L HN 0.466 nan 8.230 nan 0.000 0.448 466 H N 3.932 122.935 119.070 -0.112 0.000 2.964 466 H HA 0.048 4.608 4.556 0.006 0.000 0.328 466 H C -1.343 173.947 175.328 -0.065 0.000 1.030 466 H CA -1.603 54.357 56.048 -0.146 0.000 1.445 466 H CB 0.427 30.034 29.762 -0.258 0.000 1.449 466 H HN 0.341 nan 8.280 nan 0.000 0.581 467 P HA -0.206 nan 4.420 nan 0.000 0.217 467 P C 1.758 179.080 177.300 0.038 0.000 1.151 467 P CA 0.826 63.954 63.100 0.048 0.000 0.849 467 P CB 0.284 32.005 31.700 0.034 0.000 0.787 468 L N -1.233 120.006 121.223 0.026 0.000 2.056 468 L HA -0.103 4.242 4.340 0.007 0.000 0.207 468 L C 2.187 179.065 176.870 0.012 0.000 1.078 468 L CA 1.685 56.526 54.840 0.001 0.000 0.749 468 L CB -1.298 40.744 42.059 -0.029 0.000 0.901 468 L HN -0.123 nan 8.230 nan 0.000 0.433 469 L N -1.115 120.146 121.223 0.064 0.000 2.027 469 L HA -0.220 4.124 4.340 0.007 0.000 0.206 469 L C 2.642 179.641 176.870 0.215 0.000 1.074 469 L CA 1.308 56.234 54.840 0.143 0.000 0.745 469 L CB -0.818 41.366 42.059 0.209 0.000 0.898 469 L HN 0.349 nan 8.230 nan 0.000 0.433 470 Q N 0.231 120.125 119.800 0.156 0.000 2.062 470 Q HA -0.296 4.048 4.340 0.007 0.000 0.209 470 Q C 2.129 178.183 176.000 0.091 0.000 0.996 470 Q CA 2.097 57.979 55.803 0.132 0.000 0.859 470 Q CB -0.308 28.477 28.738 0.077 0.000 0.920 470 Q HN 0.567 nan 8.270 nan 0.000 0.415 471 E N 0.343 120.569 120.200 0.042 0.000 2.049 471 E HA -0.225 4.129 4.350 0.007 0.000 0.198 471 E C 2.035 178.618 176.600 -0.029 0.000 1.007 471 E CA 1.332 57.736 56.400 0.006 0.000 0.809 471 E CB -0.245 29.448 29.700 -0.011 0.000 0.749 471 E HN 0.348 nan 8.360 nan 0.000 0.450 472 I N 0.000 120.524 120.570 -0.078 0.000 2.142 472 I HA -0.287 3.887 4.170 0.007 0.000 0.240 472 I C 2.084 178.073 176.117 -0.213 0.000 1.078 472 I CA 1.258 62.435 61.300 -0.204 0.000 1.343 472 I CB -0.262 37.524 38.000 -0.357 0.000 1.046 472 I HN 0.107 nan 8.210 nan 0.000 0.405 473 Y N 0.811 121.138 120.300 0.046 0.000 2.403 473 Y HA -0.114 4.438 4.550 0.003 0.000 0.291 473 Y C 1.411 177.311 175.900 -0.001 0.000 1.143 473 Y CA 0.684 58.810 58.100 0.044 0.000 1.257 473 Y CB -0.479 38.027 38.460 0.076 0.000 0.984 473 Y HN 0.048 nan 8.280 nan 0.000 0.550 474 K N 1.522 121.983 120.400 0.103 0.000 2.378 474 K HA -0.064 4.260 4.320 0.007 0.000 0.288 474 K C -0.305 176.310 176.600 0.024 0.000 1.057 474 K CA 0.418 56.742 56.287 0.062 0.000 0.971 474 K CB 0.027 32.555 32.500 0.046 0.000 0.975 474 K HN 0.238 nan 8.250 nan 0.000 0.475 475 D N 1.346 121.768 120.400 0.036 0.000 3.077 475 D HA -0.226 4.418 4.640 0.007 0.000 0.212 475 D C 0.020 176.340 176.300 0.033 0.000 1.125 475 D CA 0.793 54.816 54.000 0.038 0.000 0.970 475 D CB -1.012 39.812 40.800 0.040 0.000 1.110 475 D HN 0.417 nan 8.370 nan 0.000 0.419 476 L N 0.000 121.214 121.223 -0.014 0.000 2.949 476 L HA 0.000 4.344 4.340 0.007 0.000 0.249 476 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 476 L CB 0.000 41.942 42.059 -0.196 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502