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 2q6r_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDXXXXXX XXXXXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE XXXXGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHXXXXXXX DATA SEQUENCE XXXXXXXXXX PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.600 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.700 29.700 0.000 0.000 0.812 208 S N 0.652 116.350 115.700 -0.004 0.000 2.727 208 S HA 0.119 4.586 4.470 -0.005 0.000 0.226 208 S C 1.449 176.050 174.600 0.001 0.000 0.963 208 S CA 0.802 58.999 58.200 -0.005 0.000 0.950 208 S CB 0.080 63.274 63.200 -0.010 0.000 0.779 208 S HN 0.448 nan 8.310 nan 0.000 0.532 209 A N 1.134 123.956 122.820 0.004 0.000 1.993 209 A HA 0.108 4.425 4.320 -0.005 0.000 0.207 209 A C 1.707 179.299 177.584 0.013 0.000 1.224 209 A CA 0.177 52.220 52.037 0.009 0.000 0.749 209 A CB -0.094 18.911 19.000 0.008 0.000 0.884 209 A HN 0.288 nan 8.150 nan 0.000 0.467 210 D N 0.741 121.147 120.400 0.010 0.000 2.123 210 D HA -0.140 4.497 4.640 -0.005 0.000 0.196 210 D C 1.778 178.090 176.300 0.019 0.000 0.992 210 D CA 1.280 55.287 54.000 0.011 0.000 0.833 210 D CB -0.174 40.630 40.800 0.007 0.000 0.954 210 D HN 0.434 nan 8.370 nan 0.000 0.455 211 L N 0.344 121.578 121.223 0.018 0.000 2.313 211 L HA -0.022 4.315 4.340 -0.005 0.000 0.214 211 L C 2.380 179.269 176.870 0.033 0.000 1.119 211 L CA 0.379 55.234 54.840 0.024 0.000 0.809 211 L CB -0.033 42.032 42.059 0.011 0.000 0.933 211 L HN -0.146 nan 8.230 nan 0.000 0.449 212 R N 0.348 120.866 120.500 0.029 0.000 2.093 212 R HA 0.079 4.416 4.340 -0.005 0.000 0.224 212 R C 2.339 178.675 176.300 0.060 0.000 1.101 212 R CA 1.220 57.343 56.100 0.038 0.000 0.979 212 R CB -0.900 29.416 30.300 0.028 0.000 0.877 212 R HN 0.265 nan 8.270 nan 0.000 0.441 213 A N 1.290 124.143 122.820 0.055 0.000 1.902 213 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 213 A C 2.171 179.815 177.584 0.101 0.000 1.181 213 A CA 1.214 53.293 52.037 0.069 0.000 0.623 213 A CB -0.550 18.475 19.000 0.042 0.000 0.818 213 A HN 0.210 nan 8.150 nan 0.000 0.443 214 L N -0.248 121.024 121.223 0.081 0.000 2.027 214 L HA -0.027 4.310 4.340 -0.005 0.000 0.206 214 L C 2.694 179.661 176.870 0.162 0.000 1.074 214 L CA 2.174 57.076 54.840 0.104 0.000 0.745 214 L CB -0.852 41.248 42.059 0.067 0.000 0.898 214 L HN 0.346 nan 8.230 nan 0.000 0.433 215 A N -0.620 122.276 122.820 0.126 0.000 1.892 215 A HA -0.291 4.026 4.320 -0.005 0.000 0.218 215 A C 2.352 180.042 177.584 0.176 0.000 1.188 215 A CA 2.247 54.361 52.037 0.129 0.000 0.631 215 A CB -0.642 18.403 19.000 0.076 0.000 0.822 215 A HN 0.404 nan 8.150 nan 0.000 0.447 216 K N -1.397 119.108 120.400 0.175 0.000 2.217 216 K HA -0.059 4.258 4.320 -0.005 0.000 0.202 216 K C 1.803 178.539 176.600 0.226 0.000 1.051 216 K CA 1.429 57.843 56.287 0.212 0.000 0.952 216 K CB -0.417 32.178 32.500 0.159 0.000 0.736 216 K HN 0.776 nan 8.250 nan 0.000 0.453 217 H N -0.256 118.891 119.070 0.128 0.000 2.326 217 H HA 0.040 4.594 4.556 -0.004 0.000 0.301 217 H C 1.541 176.963 175.328 0.157 0.000 1.081 217 H CA 1.791 57.904 56.048 0.109 0.000 1.334 217 H CB 0.024 29.828 29.762 0.071 0.000 1.385 217 H HN 0.056 nan 8.280 nan 0.000 0.504 218 L N -0.696 120.686 121.223 0.264 0.000 2.093 218 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 218 L C 2.144 179.264 176.870 0.417 0.000 1.085 218 L CA 1.132 56.166 54.840 0.324 0.000 0.755 218 L CB -0.506 41.769 42.059 0.359 0.000 0.904 218 L HN 0.368 nan 8.230 nan 0.000 0.435 219 Y N 1.272 121.669 120.300 0.162 0.000 2.200 219 Y HA -0.243 4.300 4.550 -0.011 0.000 0.290 219 Y C 2.236 178.227 175.900 0.151 0.000 1.137 219 Y CA 1.322 59.493 58.100 0.119 0.000 1.163 219 Y CB -0.343 38.145 38.460 0.046 0.000 0.988 219 Y HN 0.225 nan 8.280 nan 0.000 0.518 220 D N -0.684 119.722 120.400 0.011 0.000 2.084 220 D HA -0.164 4.473 4.640 -0.005 0.000 0.194 220 D C 2.373 178.631 176.300 -0.069 0.000 0.990 220 D CA 1.904 55.834 54.000 -0.116 0.000 0.826 220 D CB -0.438 40.299 40.800 -0.106 0.000 0.971 220 D HN 0.298 nan 8.370 nan 0.000 0.453 221 S N -0.136 115.540 115.700 -0.040 0.000 2.383 221 S HA -0.208 4.259 4.470 -0.005 0.000 0.229 221 S C 1.861 176.549 174.600 0.146 0.000 1.030 221 S CA 0.812 59.024 58.200 0.021 0.000 1.002 221 S CB -0.533 62.667 63.200 -0.000 0.000 0.829 221 S HN 0.372 nan 8.310 nan 0.000 0.467 222 Y N 2.280 122.656 120.300 0.126 0.000 2.097 222 Y HA -0.183 4.363 4.550 -0.006 0.000 0.282 222 Y C 2.028 177.921 175.900 -0.012 0.000 1.152 222 Y CA 1.448 59.546 58.100 -0.002 0.000 1.136 222 Y CB -0.269 38.272 38.460 0.134 0.000 0.975 222 Y HN 0.113 nan 8.280 nan 0.000 0.498 223 I N 0.687 121.337 120.570 0.133 0.000 2.226 223 I HA -0.288 3.879 4.170 -0.005 0.000 0.245 223 I C 2.017 178.077 176.117 -0.094 0.000 1.100 223 I CA 1.718 63.020 61.300 0.002 0.000 1.374 223 I CB -1.211 36.719 38.000 -0.117 0.000 1.057 223 I HN 0.300 nan 8.210 nan 0.000 0.413 224 K N 0.210 120.536 120.400 -0.122 0.000 2.228 224 K HA 0.002 4.319 4.320 -0.005 0.000 0.202 224 K C 2.162 178.632 176.600 -0.217 0.000 1.051 224 K CA 0.943 57.148 56.287 -0.138 0.000 0.960 224 K CB -0.001 32.431 32.500 -0.112 0.000 0.743 224 K HN 0.138 nan 8.250 nan 0.000 0.458 225 S N 0.072 115.540 115.700 -0.387 0.000 2.439 225 S HA 0.127 4.594 4.470 -0.005 0.000 0.224 225 S C -0.038 174.120 174.600 -0.737 0.000 1.029 225 S CA 0.387 58.198 58.200 -0.649 0.000 0.946 225 S CB 0.144 62.755 63.200 -0.981 0.000 0.797 225 S HN 0.057 nan 8.310 nan 0.000 0.504 226 F N 2.037 121.823 119.950 -0.273 0.000 2.402 226 F HA 0.424 4.947 4.527 -0.007 0.000 0.355 226 F C -1.856 173.827 175.800 -0.196 0.000 1.123 226 F CA -2.681 55.139 58.000 -0.300 0.000 1.021 226 F CB 1.159 39.832 39.000 -0.545 0.000 1.160 226 F HN -0.081 nan 8.300 nan 0.000 0.451 227 P HA 0.008 nan 4.420 nan 0.000 0.227 227 P C 0.043 177.362 177.300 0.032 0.000 1.161 227 P CA 0.693 63.801 63.100 0.013 0.000 0.788 227 P CB 0.943 32.647 31.700 0.006 0.000 0.822 228 L N 1.520 122.767 121.223 0.040 0.000 2.295 228 L HA 0.366 4.702 4.340 -0.005 0.000 0.281 228 L C 0.245 177.144 176.870 0.049 0.000 1.018 228 L CA -0.445 54.422 54.840 0.045 0.000 0.841 228 L CB 0.915 42.999 42.059 0.041 0.000 1.218 228 L HN -0.115 nan 8.230 nan 0.000 0.424 229 T N 0.112 114.719 114.554 0.089 0.000 2.788 229 T HA 0.215 4.562 4.350 -0.005 0.000 0.280 229 T C 1.058 175.846 174.700 0.145 0.000 0.984 229 T CA -0.322 61.873 62.100 0.158 0.000 0.972 229 T CB 0.989 69.997 68.868 0.232 0.000 1.039 229 T HN 0.639 nan 8.240 nan 0.000 0.530 230 K N 0.160 120.673 120.400 0.187 0.000 2.097 230 K HA -0.052 4.265 4.320 -0.005 0.000 0.205 230 K C 2.456 179.125 176.600 0.115 0.000 1.050 230 K CA 1.125 57.496 56.287 0.140 0.000 0.938 230 K CB -0.847 31.738 32.500 0.141 0.000 0.718 230 K HN 0.711 nan 8.250 nan 0.000 0.442 231 A N 1.793 124.689 122.820 0.127 0.000 1.908 231 A HA -0.199 4.118 4.320 -0.005 0.000 0.218 231 A C 2.086 179.720 177.584 0.083 0.000 1.181 231 A CA 1.553 53.650 52.037 0.099 0.000 0.627 231 A CB -0.455 18.613 19.000 0.113 0.000 0.818 231 A HN 0.204 nan 8.150 nan 0.000 0.445 232 K N -0.438 120.016 120.400 0.090 0.000 2.025 232 K HA -0.059 4.258 4.320 -0.005 0.000 0.207 232 K C 2.289 178.933 176.600 0.072 0.000 1.049 232 K CA 1.267 57.598 56.287 0.074 0.000 0.933 232 K CB -0.446 32.098 32.500 0.074 0.000 0.714 232 K HN 0.409 nan 8.250 nan 0.000 0.438 233 A N 1.454 124.324 122.820 0.082 0.000 1.933 233 A HA -0.149 4.168 4.320 -0.005 0.000 0.218 233 A C 2.064 179.696 177.584 0.080 0.000 1.175 233 A CA 1.231 53.321 52.037 0.088 0.000 0.628 233 A CB -0.251 18.806 19.000 0.096 0.000 0.814 233 A HN 0.158 nan 8.150 nan 0.000 0.444 234 R N -0.487 120.056 120.500 0.070 0.000 2.153 234 R HA 0.135 4.472 4.340 -0.005 0.000 0.218 234 R C 2.290 178.613 176.300 0.038 0.000 1.072 234 R CA 1.158 57.291 56.100 0.054 0.000 0.990 234 R CB -1.238 29.092 30.300 0.050 0.000 0.889 234 R HN 0.520 nan 8.270 nan 0.000 0.452 235 A N 0.871 123.716 122.820 0.041 0.000 1.930 235 A HA -0.060 4.257 4.320 -0.005 0.000 0.217 235 A C 2.224 179.822 177.584 0.024 0.000 1.175 235 A CA 0.993 53.048 52.037 0.030 0.000 0.627 235 A CB -0.373 18.648 19.000 0.035 0.000 0.815 235 A HN 0.178 nan 8.150 nan 0.000 0.443 236 I N -0.600 119.992 120.570 0.036 0.000 2.353 236 I HA -0.194 3.973 4.170 -0.005 0.000 0.248 236 I C 2.292 178.412 176.117 0.005 0.000 1.119 236 I CA 0.879 62.199 61.300 0.032 0.000 1.417 236 I CB -0.225 37.811 38.000 0.059 0.000 1.078 236 I HN 0.260 nan 8.210 nan 0.000 0.421 237 L N 0.185 121.415 121.223 0.013 0.000 2.109 237 L HA -0.118 4.219 4.340 -0.005 0.000 0.207 237 L C 2.089 178.924 176.870 -0.058 0.000 1.086 237 L CA 1.536 56.360 54.840 -0.026 0.000 0.760 237 L CB -0.554 41.525 42.059 0.032 0.000 0.910 237 L HN 0.378 nan 8.230 nan 0.000 0.437 238 T N -3.278 111.260 114.554 -0.026 0.000 3.244 238 T HA 0.287 4.634 4.350 -0.005 0.000 0.254 238 T C 1.269 175.950 174.700 -0.033 0.000 1.024 238 T CA 0.180 62.261 62.100 -0.031 0.000 0.920 238 T CB 0.155 69.015 68.868 -0.013 0.000 1.042 238 T HN 0.412 nan 8.240 nan 0.000 0.572 239 G N 0.772 109.548 108.800 -0.040 0.000 2.296 239 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.282 239 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.282 239 G C 0.368 175.258 174.900 -0.016 0.000 1.014 239 G CA 0.403 45.483 45.100 -0.033 0.000 0.812 239 G HN 1.113 nan 8.290 nan 0.000 0.508 240 K N -0.742 119.653 120.400 -0.008 0.000 2.336 240 K HA 0.641 4.958 4.320 -0.005 0.000 0.262 240 K C 1.704 178.307 176.600 0.004 0.000 0.992 240 K CA 1.144 57.431 56.287 0.000 0.000 0.927 240 K CB 0.147 32.651 32.500 0.007 0.000 0.956 240 K HN 1.072 nan 8.250 nan 0.000 0.495 241 T N -1.367 113.190 114.554 0.005 0.000 2.939 241 T HA -0.149 4.198 4.350 -0.005 0.000 0.254 241 T C 2.085 176.791 174.700 0.010 0.000 1.041 241 T CA 2.316 64.420 62.100 0.006 0.000 1.142 241 T CB -0.783 68.087 68.868 0.004 0.000 0.874 241 T HN 1.022 nan 8.240 nan 0.000 0.452 242 T N -0.339 114.223 114.554 0.013 0.000 2.795 242 T HA -0.134 4.213 4.350 -0.005 0.000 0.266 242 T C 0.393 175.105 174.700 0.020 0.000 1.056 242 T CA 1.841 63.951 62.100 0.017 0.000 1.141 242 T CB -0.805 68.074 68.868 0.020 0.000 0.840 242 T HN 0.602 nan 8.240 nan 0.000 0.493 243 D N -0.597 119.815 120.400 0.021 0.000 2.553 243 D HA 0.561 5.198 4.640 -0.005 0.000 0.249 243 D C -0.592 175.722 176.300 0.024 0.000 1.062 243 D CA -0.906 53.109 54.000 0.026 0.000 1.085 243 D CB 1.165 41.984 40.800 0.031 0.000 1.350 243 D HN -0.057 nan 8.370 nan 0.000 0.575 244 K N 0.330 120.748 120.400 0.031 0.000 2.221 244 K HA 0.480 4.797 4.320 -0.005 0.000 0.258 244 K C -0.774 175.848 176.600 0.037 0.000 0.944 244 K CA -0.658 55.649 56.287 0.032 0.000 0.823 244 K CB 1.864 34.387 32.500 0.038 0.000 1.113 244 K HN 0.345 nan 8.250 nan 0.000 0.431 245 S N 3.900 119.616 115.700 0.027 0.000 2.552 245 S HA 0.108 4.575 4.470 -0.005 0.000 0.289 245 S C -1.695 172.939 174.600 0.057 0.000 1.304 245 S CA -0.750 57.462 58.200 0.020 0.000 1.063 245 S CB -0.149 63.050 63.200 -0.002 0.000 0.848 245 S HN 0.435 nan 8.310 nan 0.000 0.499 246 P HA 0.294 nan 4.420 nan 0.000 0.276 246 P C -0.504 176.901 177.300 0.175 0.000 1.244 246 P CA -0.686 62.501 63.100 0.144 0.000 0.801 246 P CB 0.433 32.240 31.700 0.179 0.000 1.006 247 F N 1.319 121.323 119.950 0.090 0.000 2.471 247 F HA 0.177 4.701 4.527 -0.006 0.000 0.353 247 F C -0.110 175.778 175.800 0.145 0.000 1.113 247 F CA 0.211 58.266 58.000 0.090 0.000 1.262 247 F CB 0.607 39.647 39.000 0.066 0.000 1.146 247 F HN -0.028 nan 8.300 nan 0.000 0.578 248 V N 7.585 127.324 119.914 -0.292 0.000 2.398 248 V HA 0.309 4.426 4.120 -0.005 0.000 0.286 248 V C -0.015 176.069 176.094 -0.017 0.000 1.026 248 V CA -0.717 61.597 62.300 0.023 0.000 0.868 248 V CB 1.501 33.370 31.823 0.076 0.000 0.982 248 V HN 0.515 nan 8.190 nan 0.000 0.443 249 I N 6.204 126.833 120.570 0.097 0.000 2.337 249 I HA 0.259 4.426 4.170 -0.005 0.000 0.285 249 I C 0.411 176.440 176.117 -0.148 0.000 1.041 249 I CA -0.225 61.009 61.300 -0.110 0.000 1.199 249 I CB 0.611 38.536 38.000 -0.126 0.000 1.370 249 I HN 0.853 nan 8.210 nan 0.000 0.470 250 Y N 3.680 123.857 120.300 -0.205 0.000 2.535 250 Y HA 0.364 4.911 4.550 -0.006 0.000 0.264 250 Y C 0.269 176.104 175.900 -0.108 0.000 1.087 250 Y CA -0.423 57.623 58.100 -0.090 0.000 1.285 250 Y CB 0.164 38.609 38.460 -0.024 0.000 1.200 250 Y HN 0.481 nan 8.280 nan 0.000 0.514 251 D N -1.057 118.829 120.400 -0.856 0.000 3.009 251 D HA 0.138 4.775 4.640 -0.005 0.000 0.318 251 D C 0.707 176.647 176.300 -0.601 0.000 1.273 251 D CA -0.591 53.122 54.000 -0.478 0.000 1.001 251 D CB 0.626 41.310 40.800 -0.193 0.000 1.411 251 D HN 0.023 nan 8.370 nan 0.000 0.577 252 M N 0.470 119.986 119.600 -0.140 0.000 2.123 252 M HA 0.021 4.498 4.480 -0.005 0.000 0.263 252 M C 1.309 177.551 176.300 -0.095 0.000 1.069 252 M CA 1.727 57.025 55.300 -0.004 0.000 1.133 252 M CB -0.440 32.224 32.600 0.108 0.000 1.356 252 M HN 0.530 nan 8.290 nan 0.000 0.415 253 N N -1.455 117.175 118.700 -0.116 0.000 2.461 253 N HA 0.008 4.745 4.740 -0.005 0.000 0.188 253 N C 1.237 176.689 175.510 -0.098 0.000 1.134 253 N CA 0.745 53.749 53.050 -0.078 0.000 0.878 253 N CB -0.368 38.103 38.487 -0.026 0.000 0.972 253 N HN 0.228 nan 8.380 nan 0.000 0.456 254 S N 1.160 116.705 115.700 -0.258 0.000 2.357 254 S HA 0.052 4.519 4.470 -0.005 0.000 0.221 254 S C 1.747 176.312 174.600 -0.057 0.000 1.031 254 S CA -0.013 58.076 58.200 -0.185 0.000 0.982 254 S CB -0.230 62.625 63.200 -0.575 0.000 0.853 254 S HN 0.260 nan 8.310 nan 0.000 0.458 255 L N 1.913 122.980 121.223 -0.260 0.000 1.989 255 L HA -0.128 4.209 4.340 -0.005 0.000 0.211 255 L C 2.302 179.148 176.870 -0.041 0.000 1.071 255 L CA 2.428 57.171 54.840 -0.161 0.000 0.749 255 L CB -1.317 40.641 42.059 -0.168 0.000 0.890 255 L HN 0.408 nan 8.230 nan 0.000 0.431 256 M N 0.109 119.690 119.600 -0.032 0.000 2.088 256 M HA -0.317 4.160 4.480 -0.005 0.000 0.256 256 M C 2.349 178.629 176.300 -0.033 0.000 1.071 256 M CA 2.595 57.887 55.300 -0.013 0.000 1.097 256 M CB -0.633 31.964 32.600 -0.005 0.000 1.315 256 M HN 0.301 nan 8.290 nan 0.000 0.406 257 M N -0.583 119.003 119.600 -0.024 0.000 2.394 257 M HA 0.035 4.512 4.480 -0.005 0.000 0.264 257 M C 1.840 177.977 176.300 -0.271 0.000 1.073 257 M CA 1.612 56.874 55.300 -0.063 0.000 1.111 257 M CB -0.474 32.171 32.600 0.075 0.000 1.401 257 M HN 0.530 nan 8.290 nan 0.000 0.448 258 G N -0.672 107.986 108.800 -0.236 0.000 2.402 258 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.216 258 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.216 258 G C 1.040 175.797 174.900 -0.239 0.000 1.162 258 G CA 0.286 45.160 45.100 -0.378 0.000 0.777 258 G HN 0.479 nan 8.290 nan 0.000 0.539 259 E N 1.320 121.448 120.200 -0.120 0.000 2.422 259 E HA 0.045 4.392 4.350 -0.005 0.000 0.267 259 E C -0.430 176.120 176.600 -0.084 0.000 1.466 259 E CA -0.303 56.052 56.400 -0.075 0.000 1.767 259 E CB -0.323 29.362 29.700 -0.025 0.000 1.471 259 E HN 0.501 nan 8.360 nan 0.000 0.446 276 E N 0.596 120.807 120.200 0.020 0.000 3.473 276 E HA 0.410 4.757 4.350 -0.005 0.000 0.309 276 E C 0.991 177.615 176.600 0.041 0.000 1.502 276 E CA 0.154 56.569 56.400 0.025 0.000 1.525 276 E CB 0.585 30.292 29.700 0.012 0.000 1.183 276 E HN 0.094 nan 8.360 nan 0.000 0.757 277 V N -0.600 119.342 119.914 0.048 0.000 2.627 277 V HA -0.014 4.103 4.120 -0.005 0.000 0.239 277 V C 2.063 178.202 176.094 0.075 0.000 1.077 277 V CA 1.414 63.762 62.300 0.080 0.000 1.103 277 V CB -0.391 31.500 31.823 0.114 0.000 0.802 277 V HN 0.778 nan 8.190 nan 0.000 0.482 278 A N 1.383 124.223 122.820 0.033 0.000 1.873 278 A HA -0.234 4.083 4.320 -0.005 0.000 0.218 278 A C 2.025 179.641 177.584 0.052 0.000 1.193 278 A CA 2.495 54.547 52.037 0.026 0.000 0.629 278 A CB -0.695 18.291 19.000 -0.023 0.000 0.826 278 A HN 0.715 nan 8.150 nan 0.000 0.447 279 I N -2.770 117.812 120.570 0.019 0.000 2.830 279 I HA 0.064 4.231 4.170 -0.005 0.000 0.263 279 I C 2.039 178.231 176.117 0.124 0.000 1.230 279 I CA 1.775 63.102 61.300 0.046 0.000 1.480 279 I CB -0.253 37.735 38.000 -0.019 0.000 1.095 279 I HN 0.220 nan 8.210 nan 0.000 0.455 280 R N 0.910 121.469 120.500 0.099 0.000 2.200 280 R HA 0.209 4.546 4.340 -0.005 0.000 0.208 280 R C 2.078 178.454 176.300 0.127 0.000 1.033 280 R CA 0.824 56.984 56.100 0.099 0.000 1.000 280 R CB -0.117 30.229 30.300 0.077 0.000 0.906 280 R HN 0.440 nan 8.270 nan 0.000 0.462 281 I N -0.318 120.347 120.570 0.159 0.000 2.406 281 I HA -0.179 3.988 4.170 -0.005 0.000 0.249 281 I C 1.558 177.794 176.117 0.199 0.000 1.122 281 I CA 0.713 62.133 61.300 0.200 0.000 1.431 281 I CB -0.038 38.108 38.000 0.244 0.000 1.087 281 I HN 0.153 nan 8.210 nan 0.000 0.424 282 F N 1.271 121.211 119.950 -0.017 0.000 2.502 282 F HA -0.201 4.323 4.527 -0.005 0.000 0.298 282 F C 2.424 178.201 175.800 -0.038 0.000 1.111 282 F CA 1.226 59.144 58.000 -0.137 0.000 1.445 282 F CB 0.011 38.847 39.000 -0.273 0.000 1.081 282 F HN 0.052 nan 8.300 nan 0.000 0.558 283 Q N 0.044 119.906 119.800 0.104 0.000 2.123 283 Q HA 0.077 4.414 4.340 -0.005 0.000 0.196 283 Q C 2.373 178.414 176.000 0.068 0.000 0.958 283 Q CA 1.759 57.600 55.803 0.064 0.000 0.841 283 Q CB -0.846 27.942 28.738 0.083 0.000 0.915 283 Q HN 0.320 nan 8.270 nan 0.000 0.455 284 G N 0.146 109.002 108.800 0.093 0.000 2.433 284 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.216 284 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.216 284 G C 1.721 176.696 174.900 0.124 0.000 1.186 284 G CA 0.880 46.063 45.100 0.139 0.000 0.779 284 G HN 0.527 nan 8.290 nan 0.000 0.543 285 C N -0.051 119.287 119.300 0.063 0.000 2.422 285 C HA -0.011 4.446 4.460 -0.005 0.000 0.279 285 C C 2.750 177.697 174.990 -0.072 0.000 1.305 285 C CA 1.614 60.650 59.018 0.030 0.000 1.757 285 C CB -0.928 26.873 27.740 0.102 0.000 1.962 285 C HN 0.578 nan 8.230 nan 0.000 0.499 286 Q N -1.279 118.412 119.800 -0.181 0.000 2.123 286 Q HA -0.152 4.185 4.340 -0.005 0.000 0.199 286 Q C 1.954 177.936 176.000 -0.030 0.000 0.966 286 Q CA 1.646 57.342 55.803 -0.179 0.000 0.845 286 Q CB -0.325 28.238 28.738 -0.292 0.000 0.907 286 Q HN 0.811 nan 8.270 nan 0.000 0.439 287 F N 0.557 120.464 119.950 -0.072 0.000 2.259 287 F HA -0.061 4.463 4.527 -0.005 0.000 0.298 287 F C 1.978 177.758 175.800 -0.033 0.000 1.088 287 F CA 0.799 58.775 58.000 -0.041 0.000 1.358 287 F CB 0.109 39.095 39.000 -0.023 0.000 1.040 287 F HN -0.081 nan 8.300 nan 0.000 0.505 288 R N 0.468 120.842 120.500 -0.211 0.000 2.193 288 R HA -0.055 4.282 4.340 -0.005 0.000 0.229 288 R C 2.211 178.331 176.300 -0.300 0.000 1.110 288 R CA 1.092 57.015 56.100 -0.295 0.000 0.988 288 R CB -1.111 29.140 30.300 -0.082 0.000 0.871 288 R HN 0.279 nan 8.270 nan 0.000 0.458 289 S N 0.005 115.565 115.700 -0.233 0.000 2.447 289 S HA -0.057 4.410 4.470 -0.005 0.000 0.233 289 S C 2.000 176.432 174.600 -0.281 0.000 1.006 289 S CA 0.815 58.882 58.200 -0.220 0.000 0.957 289 S CB 0.002 63.118 63.200 -0.139 0.000 0.773 289 S HN 0.035 nan 8.310 nan 0.000 0.507 290 V N 1.894 121.581 119.914 -0.379 0.000 2.229 290 V HA -0.151 3.966 4.120 -0.005 0.000 0.243 290 V C 2.399 178.286 176.094 -0.344 0.000 1.042 290 V CA 1.562 63.652 62.300 -0.349 0.000 1.000 290 V CB -0.601 31.033 31.823 -0.315 0.000 0.637 290 V HN 0.444 nan 8.190 nan 0.000 0.446 291 E N -0.019 119.875 120.200 -0.509 0.000 2.171 291 E HA -0.246 4.101 4.350 -0.005 0.000 0.197 291 E C 2.255 178.744 176.600 -0.186 0.000 0.997 291 E CA 1.339 57.565 56.400 -0.290 0.000 0.810 291 E CB -0.239 29.295 29.700 -0.277 0.000 0.738 291 E HN 0.586 nan 8.360 nan 0.000 0.467 292 A N 0.563 123.257 122.820 -0.211 0.000 1.930 292 A HA -0.117 4.200 4.320 -0.005 0.000 0.217 292 A C 2.373 179.886 177.584 -0.119 0.000 1.175 292 A CA 1.033 52.986 52.037 -0.141 0.000 0.627 292 A CB -0.245 18.647 19.000 -0.180 0.000 0.815 292 A HN 0.128 nan 8.150 nan 0.000 0.443 293 V N -0.257 119.558 119.914 -0.166 0.000 2.719 293 V HA -0.207 3.910 4.120 -0.005 0.000 0.252 293 V C 2.424 178.458 176.094 -0.100 0.000 1.065 293 V CA 1.622 63.833 62.300 -0.148 0.000 1.086 293 V CB -0.812 30.900 31.823 -0.186 0.000 0.700 293 V HN 0.590 nan 8.190 nan 0.000 0.467 294 Q N 0.120 119.861 119.800 -0.099 0.000 2.124 294 Q HA -0.233 4.104 4.340 -0.005 0.000 0.202 294 Q C 2.202 178.159 176.000 -0.073 0.000 0.977 294 Q CA 1.840 57.598 55.803 -0.076 0.000 0.850 294 Q CB -0.057 28.638 28.738 -0.072 0.000 0.901 294 Q HN 0.721 nan 8.270 nan 0.000 0.429 295 E N 0.251 120.417 120.200 -0.057 0.000 2.086 295 E HA -0.059 4.288 4.350 -0.005 0.000 0.190 295 E C 1.951 178.523 176.600 -0.046 0.000 0.975 295 E CA 0.446 56.802 56.400 -0.074 0.000 0.813 295 E CB 0.097 29.816 29.700 0.031 0.000 0.768 295 E HN 0.270 nan 8.360 nan 0.000 0.457 296 I N 1.175 121.815 120.570 0.115 0.000 2.286 296 I HA -0.248 3.919 4.170 -0.005 0.000 0.248 296 I C 2.307 178.435 176.117 0.019 0.000 1.115 296 I CA 1.073 62.473 61.300 0.166 0.000 1.392 296 I CB -0.255 37.791 38.000 0.077 0.000 1.065 296 I HN 0.101 nan 8.210 nan 0.000 0.418 297 T N -0.146 114.377 114.554 -0.052 0.000 2.684 297 T HA -0.251 4.096 4.350 -0.005 0.000 0.267 297 T C 1.853 176.485 174.700 -0.115 0.000 1.036 297 T CA 1.552 63.598 62.100 -0.090 0.000 1.148 297 T CB -0.241 68.593 68.868 -0.057 0.000 0.863 297 T HN 0.417 nan 8.240 nan 0.000 0.436 298 E N -0.378 119.760 120.200 -0.103 0.000 2.110 298 E HA -0.164 4.183 4.350 -0.005 0.000 0.193 298 E C 2.021 178.537 176.600 -0.139 0.000 0.988 298 E CA 0.921 57.250 56.400 -0.119 0.000 0.804 298 E CB -0.159 29.459 29.700 -0.137 0.000 0.745 298 E HN 0.615 nan 8.360 nan 0.000 0.458 299 Y N 0.854 120.979 120.300 -0.292 0.000 2.145 299 Y HA -0.158 4.390 4.550 -0.003 0.000 0.286 299 Y C 2.081 177.859 175.900 -0.203 0.000 1.145 299 Y CA 1.651 59.589 58.100 -0.270 0.000 1.148 299 Y CB -0.689 37.604 38.460 -0.279 0.000 0.981 299 Y HN 0.077 nan 8.280 nan 0.000 0.507 300 A N 0.738 123.322 122.820 -0.394 0.000 1.986 300 A HA -0.226 4.091 4.320 -0.005 0.000 0.220 300 A C 2.246 179.398 177.584 -0.720 0.000 1.171 300 A CA 1.912 53.508 52.037 -0.736 0.000 0.640 300 A CB -0.614 17.813 19.000 -0.954 0.000 0.811 300 A HN 0.515 nan 8.150 nan 0.000 0.451 301 K N 0.188 120.366 120.400 -0.371 0.000 2.147 301 K HA -0.127 4.190 4.320 -0.005 0.000 0.205 301 K C 2.212 178.774 176.600 -0.063 0.000 1.049 301 K CA 1.596 57.831 56.287 -0.087 0.000 0.936 301 K CB -0.212 32.269 32.500 -0.032 0.000 0.722 301 K HN 0.714 nan 8.250 nan 0.000 0.446 302 S N 0.530 116.129 115.700 -0.169 0.000 2.496 302 S HA 0.051 4.518 4.470 -0.005 0.000 0.224 302 S C 0.967 175.559 174.600 -0.013 0.000 0.996 302 S CA -0.185 57.982 58.200 -0.055 0.000 0.927 302 S CB -0.363 62.766 63.200 -0.119 0.000 0.774 302 S HN 0.105 nan 8.310 nan 0.000 0.524 303 I N 3.651 124.108 120.570 -0.188 0.000 2.671 303 I HA 0.152 4.319 4.170 -0.005 0.000 0.285 303 I C -2.437 173.695 176.117 0.026 0.000 1.148 303 I CA -1.898 59.342 61.300 -0.100 0.000 1.386 303 I CB 0.085 37.981 38.000 -0.173 0.000 1.406 303 I HN -0.003 nan 8.210 nan 0.000 0.540 304 P HA -0.009 nan 4.420 nan 0.000 0.257 304 P C 0.870 178.189 177.300 0.032 0.000 1.189 304 P CA 0.829 63.925 63.100 -0.007 0.000 0.780 304 P CB 0.457 32.121 31.700 -0.061 0.000 0.772 305 G N 3.031 111.856 108.800 0.042 0.000 2.259 305 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.217 305 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.217 305 G C 0.823 175.756 174.900 0.055 0.000 1.001 305 G CA 0.096 45.217 45.100 0.036 0.000 0.627 305 G HN 0.475 nan 8.290 nan 0.000 0.501 306 F N 2.503 122.431 119.950 -0.036 0.000 2.069 306 F HA -0.065 4.460 4.527 -0.003 0.000 0.298 306 F C 2.716 178.496 175.800 -0.032 0.000 1.113 306 F CA 3.424 61.402 58.000 -0.037 0.000 1.214 306 F CB -0.283 38.686 39.000 -0.052 0.000 0.978 306 F HN 0.498 nan 8.300 nan 0.000 0.474 307 V N -1.316 118.641 119.914 0.071 0.000 3.141 307 V HA -0.144 3.973 4.120 -0.005 0.000 0.265 307 V C 1.371 177.407 176.094 -0.097 0.000 1.126 307 V CA 1.984 64.266 62.300 -0.029 0.000 1.141 307 V CB -1.402 30.471 31.823 0.083 0.000 0.743 307 V HN 0.390 nan 8.190 nan 0.000 0.492 308 N N 0.596 119.244 118.700 -0.086 0.000 2.376 308 N HA 0.210 4.947 4.740 -0.005 0.000 0.177 308 N C 0.415 175.855 175.510 -0.116 0.000 1.024 308 N CA 0.233 53.236 53.050 -0.078 0.000 0.893 308 N CB -0.290 38.169 38.487 -0.046 0.000 0.980 308 N HN 0.455 nan 8.380 nan 0.000 0.439 309 L N 1.451 122.564 121.223 -0.184 0.000 2.485 309 L HA -0.007 4.330 4.340 -0.005 0.000 0.275 309 L C 0.698 177.452 176.870 -0.192 0.000 1.207 309 L CA -0.156 54.566 54.840 -0.196 0.000 0.855 309 L CB 0.165 42.060 42.059 -0.274 0.000 1.114 309 L HN 0.262 nan 8.230 nan 0.000 0.485 310 D N 1.709 122.030 120.400 -0.132 0.000 3.046 310 D HA -0.179 4.458 4.640 -0.005 0.000 0.213 310 D C 0.981 177.201 176.300 -0.135 0.000 1.074 310 D CA 0.086 54.020 54.000 -0.109 0.000 0.785 310 D CB 0.727 41.478 40.800 -0.082 0.000 1.160 310 D HN 0.405 nan 8.370 nan 0.000 0.524 311 L N 5.980 127.139 121.223 -0.106 0.000 2.021 311 L HA -0.285 4.052 4.340 -0.005 0.000 0.215 311 L C 2.126 178.945 176.870 -0.086 0.000 1.074 311 L CA 1.799 56.581 54.840 -0.097 0.000 0.760 311 L CB -0.636 41.387 42.059 -0.061 0.000 0.889 311 L HN 0.545 nan 8.230 nan 0.000 0.433 312 N N -0.588 118.074 118.700 -0.065 0.000 2.104 312 N HA -0.194 4.542 4.740 -0.005 0.000 0.190 312 N C 1.424 176.901 175.510 -0.055 0.000 1.024 312 N CA 1.738 54.760 53.050 -0.047 0.000 0.853 312 N CB -0.380 38.085 38.487 -0.036 0.000 1.008 312 N HN 0.427 nan 8.380 nan 0.000 0.424 313 D N 1.237 121.590 120.400 -0.079 0.000 2.117 313 D HA -0.077 4.560 4.640 -0.005 0.000 0.198 313 D C 2.119 178.351 176.300 -0.114 0.000 0.982 313 D CA 0.735 54.686 54.000 -0.082 0.000 0.828 313 D CB -0.234 40.511 40.800 -0.092 0.000 0.967 313 D HN 0.318 nan 8.370 nan 0.000 0.464 314 Q N 0.170 119.832 119.800 -0.230 0.000 2.062 314 Q HA -0.161 4.176 4.340 -0.005 0.000 0.209 314 Q C 2.335 178.331 176.000 -0.006 0.000 0.996 314 Q CA 1.312 56.892 55.803 -0.372 0.000 0.859 314 Q CB -0.266 28.162 28.738 -0.517 0.000 0.920 314 Q HN 0.176 nan 8.270 nan 0.000 0.415 315 V N 0.654 120.563 119.914 -0.008 0.000 2.287 315 V HA -0.303 3.814 4.120 -0.005 0.000 0.248 315 V C 2.271 178.386 176.094 0.035 0.000 1.053 315 V CA 2.307 64.626 62.300 0.032 0.000 1.027 315 V CB -0.985 30.840 31.823 0.003 0.000 0.646 315 V HN 0.478 nan 8.190 nan 0.000 0.447 316 T N 0.474 115.036 114.554 0.014 0.000 2.720 316 T HA -0.165 4.182 4.350 -0.005 0.000 0.268 316 T C 1.847 176.569 174.700 0.037 0.000 1.037 316 T CA 1.704 63.814 62.100 0.017 0.000 1.144 316 T CB -0.332 68.538 68.868 0.004 0.000 0.864 316 T HN 0.330 nan 8.240 nan 0.000 0.444 317 L N 0.113 121.377 121.223 0.068 0.000 2.056 317 L HA -0.015 4.322 4.340 -0.005 0.000 0.207 317 L C 2.484 179.413 176.870 0.099 0.000 1.078 317 L CA 0.991 55.894 54.840 0.106 0.000 0.749 317 L CB -0.595 41.585 42.059 0.201 0.000 0.901 317 L HN 0.229 nan 8.230 nan 0.000 0.433 318 L N 0.286 121.585 121.223 0.127 0.000 2.005 318 L HA -0.232 4.105 4.340 -0.005 0.000 0.207 318 L C 3.283 180.147 176.870 -0.009 0.000 1.072 318 L CA 1.854 56.727 54.840 0.055 0.000 0.744 318 L CB -0.817 41.293 42.059 0.085 0.000 0.895 318 L HN 0.234 nan 8.230 nan 0.000 0.433 319 K N -0.612 119.788 120.400 -0.000 0.000 2.063 319 K HA -0.248 4.069 4.320 -0.005 0.000 0.208 319 K C 2.091 178.684 176.600 -0.012 0.000 1.048 319 K CA 2.307 58.580 56.287 -0.023 0.000 0.928 319 K CB -2.056 30.439 32.500 -0.008 0.000 0.713 319 K HN 0.581 nan 8.250 nan 0.000 0.442 320 Y N -0.055 120.247 120.300 0.005 0.000 2.503 320 Y HA 0.426 4.973 4.550 -0.005 0.000 0.278 320 Y C 2.642 178.540 175.900 -0.003 0.000 1.111 320 Y CA 0.762 58.871 58.100 0.015 0.000 1.270 320 Y CB -0.241 38.230 38.460 0.018 0.000 1.063 320 Y HN 0.427 nan 8.280 nan 0.000 0.548 321 G N -1.440 107.346 108.800 -0.025 0.000 2.986 321 G HA2 0.145 4.102 3.960 -0.005 0.000 0.213 321 G HA3 0.145 4.102 3.960 -0.005 0.000 0.213 321 G C 1.551 176.387 174.900 -0.107 0.000 1.156 321 G CA 1.081 46.149 45.100 -0.054 0.000 0.763 321 G HN 0.429 nan 8.290 nan 0.000 0.547 322 V N 0.155 119.984 119.914 -0.142 0.000 2.488 322 V HA -0.033 4.084 4.120 -0.005 0.000 0.246 322 V C 2.389 178.261 176.094 -0.371 0.000 1.046 322 V CA 1.843 63.996 62.300 -0.245 0.000 1.053 322 V CB -0.369 31.278 31.823 -0.294 0.000 0.679 322 V HN 0.508 nan 8.190 nan 0.000 0.458 323 H N -0.025 118.854 119.070 -0.318 0.000 2.395 323 H HA -0.053 4.500 4.556 -0.005 0.000 0.299 323 H C 2.308 177.174 175.328 -0.771 0.000 1.070 323 H CA 1.757 57.467 56.048 -0.564 0.000 1.356 323 H CB 0.170 29.680 29.762 -0.420 0.000 1.401 323 H HN 0.506 nan 8.280 nan 0.000 0.524 324 E N 0.257 120.283 120.200 -0.290 0.000 2.110 324 E HA -0.141 4.206 4.350 -0.005 0.000 0.193 324 E C 1.853 178.316 176.600 -0.228 0.000 0.988 324 E CA 1.050 57.319 56.400 -0.218 0.000 0.804 324 E CB 0.052 29.677 29.700 -0.125 0.000 0.745 324 E HN 0.527 nan 8.360 nan 0.000 0.458 325 I N 0.716 121.146 120.570 -0.234 0.000 2.286 325 I HA -0.217 3.950 4.170 -0.005 0.000 0.245 325 I C 2.304 178.291 176.117 -0.217 0.000 1.104 325 I CA 0.687 61.873 61.300 -0.190 0.000 1.397 325 I CB -0.169 37.737 38.000 -0.158 0.000 1.072 325 I HN 0.063 nan 8.210 nan 0.000 0.417 326 I N 0.261 120.641 120.570 -0.316 0.000 2.113 326 I HA -0.364 3.803 4.170 -0.005 0.000 0.242 326 I C 2.494 178.527 176.117 -0.140 0.000 1.064 326 I CA 1.883 63.008 61.300 -0.292 0.000 1.320 326 I CB -0.520 37.244 38.000 -0.393 0.000 1.028 326 I HN 0.170 nan 8.210 nan 0.000 0.406 327 Y N 0.515 120.746 120.300 -0.115 0.000 2.293 327 Y HA -0.168 4.378 4.550 -0.006 0.000 0.291 327 Y C 2.864 178.712 175.900 -0.088 0.000 1.137 327 Y CA 1.031 59.044 58.100 -0.145 0.000 1.202 327 Y CB -1.808 36.481 38.460 -0.284 0.000 0.990 327 Y HN 0.148 nan 8.280 nan 0.000 0.537 328 T N 0.124 114.696 114.554 0.030 0.000 2.684 328 T HA -0.208 4.139 4.350 -0.005 0.000 0.267 328 T C 1.885 176.640 174.700 0.091 0.000 1.036 328 T CA 1.767 63.899 62.100 0.053 0.000 1.148 328 T CB -0.315 68.642 68.868 0.148 0.000 0.863 328 T HN 0.301 nan 8.240 nan 0.000 0.436 329 M N -0.040 119.570 119.600 0.018 0.000 2.506 329 M HA 0.165 4.642 4.480 -0.005 0.000 0.260 329 M C 1.849 178.151 176.300 0.003 0.000 1.104 329 M CA 0.458 55.745 55.300 -0.023 0.000 1.112 329 M CB -0.140 32.338 32.600 -0.203 0.000 1.401 329 M HN 0.139 nan 8.290 nan 0.000 0.473 330 L N 0.667 121.909 121.223 0.031 0.000 2.240 330 L HA 0.131 4.468 4.340 -0.005 0.000 0.211 330 L C 2.513 179.410 176.870 0.045 0.000 1.106 330 L CA 1.232 56.088 54.840 0.027 0.000 0.793 330 L CB -0.683 41.398 42.059 0.036 0.000 0.927 330 L HN 0.182 nan 8.230 nan 0.000 0.446 331 A N -1.487 121.397 122.820 0.107 0.000 1.978 331 A HA -0.185 4.132 4.320 -0.005 0.000 0.220 331 A C 2.361 180.023 177.584 0.130 0.000 1.170 331 A CA 1.893 54.005 52.037 0.126 0.000 0.636 331 A CB -0.695 18.404 19.000 0.165 0.000 0.810 331 A HN 0.489 nan 8.150 nan 0.000 0.448 332 S N -0.192 115.585 115.700 0.129 0.000 2.423 332 S HA -0.007 4.460 4.470 -0.005 0.000 0.231 332 S C 1.412 176.076 174.600 0.107 0.000 1.014 332 S CA 1.269 59.541 58.200 0.120 0.000 0.965 332 S CB -0.263 63.005 63.200 0.114 0.000 0.785 332 S HN 0.569 nan 8.310 nan 0.000 0.495 333 L N -0.226 121.054 121.223 0.094 0.000 2.607 333 L HA 0.358 4.695 4.340 -0.005 0.000 0.228 333 L C 0.348 177.312 176.870 0.155 0.000 1.123 333 L CA 0.085 54.992 54.840 0.111 0.000 0.890 333 L CB -0.300 41.806 42.059 0.078 0.000 1.103 333 L HN 0.235 nan 8.230 nan 0.000 0.468 334 M N 0.615 120.303 119.600 0.146 0.000 2.578 334 M HA 0.314 4.791 4.480 -0.005 0.000 0.321 334 M C -0.474 175.976 176.300 0.250 0.000 1.182 334 M CA -0.489 54.939 55.300 0.213 0.000 0.965 334 M CB 2.020 34.691 32.600 0.119 0.000 1.694 334 M HN 0.069 nan 8.290 nan 0.000 0.461 335 N N 0.439 119.336 118.700 0.329 0.000 3.201 335 N HA 0.359 5.096 4.740 -0.005 0.000 0.344 335 N C -0.139 175.517 175.510 0.243 0.000 1.465 335 N CA -0.931 52.265 53.050 0.243 0.000 0.731 335 N CB 0.174 38.779 38.487 0.195 0.000 1.677 335 N HN 0.556 nan 8.380 nan 0.000 0.631 336 K N -1.580 118.904 120.400 0.141 0.000 2.280 336 K HA -0.030 4.287 4.320 -0.005 0.000 0.202 336 K C -0.087 176.506 176.600 -0.011 0.000 1.047 336 K CA 1.580 57.907 56.287 0.068 0.000 0.942 336 K CB -0.122 32.399 32.500 0.035 0.000 0.739 336 K HN 0.364 nan 8.250 nan 0.000 0.457 337 D N 0.151 120.595 120.400 0.074 0.000 2.355 337 D HA 0.164 4.801 4.640 -0.005 0.000 0.206 337 D C 0.808 177.134 176.300 0.043 0.000 1.010 337 D CA 1.016 55.058 54.000 0.069 0.000 0.875 337 D CB 1.137 42.045 40.800 0.179 0.000 0.966 337 D HN 0.441 nan 8.370 nan 0.000 0.512 338 G N -0.513 108.376 108.800 0.148 0.000 2.336 338 G HA2 0.319 4.276 3.960 -0.005 0.000 0.286 338 G HA3 0.319 4.276 3.960 -0.005 0.000 0.286 338 G C -2.040 172.907 174.900 0.079 0.000 1.269 338 G CA -0.337 44.723 45.100 -0.068 0.000 0.873 338 G HN 0.022 nan 8.290 nan 0.000 0.494 339 V N 0.273 120.004 119.914 -0.305 0.000 2.735 339 V HA 0.714 4.831 4.120 -0.005 0.000 0.310 339 V C -0.323 175.681 176.094 -0.150 0.000 1.061 339 V CA -0.879 61.373 62.300 -0.081 0.000 0.913 339 V CB 1.633 33.454 31.823 -0.005 0.000 1.005 339 V HN 0.732 nan 8.190 nan 0.000 0.428 340 L N 6.512 127.804 121.223 0.115 0.000 2.349 340 L HA 0.518 4.855 4.340 -0.005 0.000 0.275 340 L C -0.166 176.769 176.870 0.109 0.000 1.115 340 L CA -0.086 54.868 54.840 0.189 0.000 0.820 340 L CB 1.199 43.390 42.059 0.220 0.000 1.135 340 L HN 0.683 nan 8.230 nan 0.000 0.445 341 I N -1.301 119.343 120.570 0.122 0.000 3.002 341 I HA 0.569 4.736 4.170 -0.005 0.000 0.310 341 I C 0.102 176.283 176.117 0.107 0.000 1.087 341 I CA -0.787 60.575 61.300 0.103 0.000 1.017 341 I CB 1.978 40.040 38.000 0.104 0.000 1.226 341 I HN 0.493 nan 8.210 nan 0.000 0.443 342 S N 1.897 117.653 115.700 0.093 0.000 3.341 342 S HA -0.207 4.260 4.470 -0.005 0.000 0.414 342 S C 0.540 175.187 174.600 0.079 0.000 0.869 342 S CA 1.223 59.474 58.200 0.085 0.000 1.349 342 S CB -1.452 61.795 63.200 0.079 0.000 0.938 342 S HN 1.074 nan 8.310 nan 0.000 0.615 343 E N 0.125 120.366 120.200 0.068 0.000 2.068 343 E HA -0.259 4.087 4.350 -0.005 0.000 0.192 343 E C 1.140 177.785 176.600 0.074 0.000 1.358 343 E CA 1.000 57.437 56.400 0.062 0.000 0.696 343 E CB -1.457 28.273 29.700 0.051 0.000 1.065 343 E HN 1.776 nan 8.360 nan 0.000 0.327 344 G N -0.031 108.825 108.800 0.093 0.000 2.148 344 G HA2 -0.389 3.568 3.960 -0.005 0.000 0.254 344 G HA3 -0.389 3.568 3.960 -0.005 0.000 0.254 344 G C 0.535 175.508 174.900 0.122 0.000 0.981 344 G CA 0.626 45.794 45.100 0.113 0.000 0.670 344 G HN 0.534 nan 8.290 nan 0.000 0.528 345 Q N -0.482 119.388 119.800 0.117 0.000 2.269 345 Q HA 0.320 4.657 4.340 -0.005 0.000 0.201 345 Q C 1.670 177.775 176.000 0.175 0.000 0.946 345 Q CA 0.856 56.733 55.803 0.122 0.000 0.877 345 Q CB 0.358 29.150 28.738 0.090 0.000 0.963 345 Q HN 0.622 nan 8.270 nan 0.000 0.472 346 G N -0.261 108.655 108.800 0.194 0.000 2.568 346 G HA2 0.539 4.496 3.960 -0.005 0.000 0.313 346 G HA3 0.539 4.496 3.960 -0.005 0.000 0.313 346 G C -1.818 173.271 174.900 0.316 0.000 1.227 346 G CA -0.503 44.754 45.100 0.262 0.000 0.979 346 G HN 0.112 nan 8.290 nan 0.000 0.486 347 F N 0.799 120.840 119.950 0.151 0.000 2.671 347 F HA 0.587 5.112 4.527 -0.004 0.000 0.332 347 F C -0.395 175.485 175.800 0.133 0.000 1.189 347 F CA -0.938 57.138 58.000 0.127 0.000 0.988 347 F CB 1.767 40.824 39.000 0.095 0.000 1.258 347 F HN 0.278 nan 8.300 nan 0.000 0.471 348 M N 5.401 124.791 119.600 -0.350 0.000 2.157 348 M HA 0.260 4.737 4.480 -0.005 0.000 0.354 348 M C 0.256 176.289 176.300 -0.444 0.000 1.170 348 M CA -0.553 54.618 55.300 -0.214 0.000 1.060 348 M CB 1.674 34.281 32.600 0.012 0.000 1.615 348 M HN 0.765 nan 8.290 nan 0.000 0.460 349 T N 0.238 114.701 114.554 -0.151 0.000 2.868 349 T HA 0.242 4.589 4.350 -0.005 0.000 0.292 349 T C 0.974 175.635 174.700 -0.065 0.000 1.028 349 T CA -0.481 61.568 62.100 -0.084 0.000 1.059 349 T CB 1.179 70.125 68.868 0.129 0.000 0.991 349 T HN 0.843 nan 8.240 nan 0.000 0.531 350 R N 0.352 120.714 120.500 -0.229 0.000 2.120 350 R HA -0.082 4.255 4.340 -0.005 0.000 0.234 350 R C 1.930 178.114 176.300 -0.192 0.000 1.123 350 R CA 1.360 57.187 56.100 -0.454 0.000 0.975 350 R CB -0.041 29.766 30.300 -0.822 0.000 0.866 350 R HN 0.729 nan 8.270 nan 0.000 0.446 351 E N -0.350 119.811 120.200 -0.065 0.000 2.170 351 E HA -0.151 4.196 4.350 -0.005 0.000 0.191 351 E C 1.586 178.232 176.600 0.077 0.000 0.981 351 E CA 0.565 56.965 56.400 0.000 0.000 0.830 351 E CB -0.296 29.421 29.700 0.029 0.000 0.775 351 E HN 0.318 nan 8.360 nan 0.000 0.470 352 F N 1.667 121.620 119.950 0.005 0.000 2.216 352 F HA -0.084 4.440 4.527 -0.006 0.000 0.300 352 F C 1.928 177.744 175.800 0.026 0.000 1.085 352 F CA 0.937 58.952 58.000 0.025 0.000 1.326 352 F CB -0.099 38.921 39.000 0.032 0.000 1.027 352 F HN -0.106 nan 8.300 nan 0.000 0.497 353 L N 0.013 121.199 121.223 -0.061 0.000 2.131 353 L HA -0.119 4.218 4.340 -0.005 0.000 0.206 353 L C 2.314 179.108 176.870 -0.127 0.000 1.087 353 L CA 1.167 55.932 54.840 -0.125 0.000 0.767 353 L CB -0.603 41.443 42.059 -0.021 0.000 0.917 353 L HN -0.027 nan 8.230 nan 0.000 0.441 354 K N -0.484 119.859 120.400 -0.096 0.000 2.555 354 K HA -0.086 4.231 4.320 -0.005 0.000 0.193 354 K C 1.863 178.421 176.600 -0.071 0.000 1.032 354 K CA 0.601 56.843 56.287 -0.075 0.000 1.004 354 K CB 0.122 32.581 32.500 -0.069 0.000 0.804 354 K HN 0.095 nan 8.250 nan 0.000 0.496 355 S N -0.014 115.616 115.700 -0.117 0.000 2.540 355 S HA 0.140 4.607 4.470 -0.005 0.000 0.218 355 S C 0.365 174.877 174.600 -0.146 0.000 0.977 355 S CA -0.431 57.701 58.200 -0.112 0.000 0.918 355 S CB 0.163 63.307 63.200 -0.093 0.000 0.806 355 S HN 0.044 nan 8.310 nan 0.000 0.496 362 D N 0.505 120.961 120.400 0.094 0.000 2.482 362 D HA 0.060 4.697 4.640 -0.005 0.000 0.251 362 D C 2.090 178.418 176.300 0.048 0.000 1.073 362 D CA 0.263 54.294 54.000 0.051 0.000 0.892 362 D CB 0.146 40.978 40.800 0.053 0.000 1.202 362 D HN 0.281 nan 8.370 nan 0.000 0.496 363 F N 0.590 120.561 119.950 0.035 0.000 2.346 363 F HA -0.033 4.491 4.527 -0.004 0.000 0.301 363 F C 1.641 177.471 175.800 0.049 0.000 1.070 363 F CA 0.867 58.900 58.000 0.055 0.000 1.407 363 F CB -0.299 38.776 39.000 0.124 0.000 1.072 363 F HN -0.139 nan 8.300 nan 0.000 0.543 364 M N -0.077 119.179 119.600 -0.573 0.000 2.367 364 M HA 0.082 4.559 4.480 -0.005 0.000 0.256 364 M C 1.715 177.997 176.300 -0.030 0.000 1.091 364 M CA 0.321 55.374 55.300 -0.411 0.000 1.049 364 M CB -0.393 31.911 32.600 -0.493 0.000 1.406 364 M HN 0.143 nan 8.290 nan 0.000 0.498 365 E N 1.050 121.256 120.200 0.010 0.000 2.058 365 E HA -0.130 4.217 4.350 -0.005 0.000 0.194 365 E C -0.709 175.938 176.600 0.079 0.000 0.997 365 E CA 1.536 57.991 56.400 0.092 0.000 0.801 365 E CB -1.381 28.338 29.700 0.031 0.000 0.746 365 E HN 0.341 nan 8.360 nan 0.000 0.450 366 P HA -0.118 nan 4.420 nan 0.000 0.218 366 P C 1.063 178.334 177.300 -0.049 0.000 1.149 366 P CA 1.282 64.368 63.100 -0.024 0.000 0.817 366 P CB 0.083 31.735 31.700 -0.080 0.000 0.785 367 K N -0.528 119.778 120.400 -0.156 0.000 2.026 367 K HA -0.090 4.227 4.320 -0.005 0.000 0.208 367 K C 1.962 178.512 176.600 -0.085 0.000 1.048 367 K CA 1.403 57.559 56.287 -0.219 0.000 0.929 367 K CB -1.131 31.139 32.500 -0.383 0.000 0.713 367 K HN 0.063 nan 8.250 nan 0.000 0.439 368 F N 1.456 121.400 119.950 -0.010 0.000 2.186 368 F HA -0.115 4.407 4.527 -0.007 0.000 0.299 368 F C 2.012 177.830 175.800 0.029 0.000 1.090 368 F CA 1.299 59.303 58.000 0.008 0.000 1.307 368 F CB -0.254 38.731 39.000 -0.025 0.000 1.019 368 F HN 0.126 nan 8.300 nan 0.000 0.489 369 E N -0.785 119.541 120.200 0.211 0.000 2.072 369 E HA -0.215 4.132 4.350 -0.005 0.000 0.191 369 E C 2.041 178.726 176.600 0.141 0.000 0.985 369 E CA 1.214 57.699 56.400 0.142 0.000 0.801 369 E CB -0.395 29.367 29.700 0.105 0.000 0.750 369 E HN 0.418 nan 8.360 nan 0.000 0.452 370 F N 1.627 121.587 119.950 0.016 0.000 2.113 370 F HA -0.131 4.394 4.527 -0.003 0.000 0.297 370 F C 2.202 178.039 175.800 0.062 0.000 1.103 370 F CA 1.386 59.395 58.000 0.015 0.000 1.248 370 F CB -0.377 38.591 39.000 -0.054 0.000 0.999 370 F HN -0.057 nan 8.300 nan 0.000 0.475 371 A N 0.246 123.082 122.820 0.025 0.000 1.892 371 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 371 A C 2.326 179.892 177.584 -0.030 0.000 1.188 371 A CA 2.335 54.355 52.037 -0.027 0.000 0.631 371 A CB -1.520 17.524 19.000 0.073 0.000 0.822 371 A HN 0.319 nan 8.150 nan 0.000 0.447 372 V N 0.071 120.003 119.914 0.030 0.000 2.407 372 V HA -0.238 3.879 4.120 -0.005 0.000 0.248 372 V C 3.194 179.269 176.094 -0.033 0.000 1.055 372 V CA 2.758 65.074 62.300 0.027 0.000 1.049 372 V CB -1.099 30.759 31.823 0.059 0.000 0.662 372 V HN 0.793 nan 8.190 nan 0.000 0.455 373 K N -0.733 119.624 120.400 -0.071 0.000 2.025 373 K HA -0.186 4.131 4.320 -0.005 0.000 0.207 373 K C 1.987 178.502 176.600 -0.141 0.000 1.049 373 K CA 1.774 58.006 56.287 -0.091 0.000 0.933 373 K CB -1.034 31.427 32.500 -0.065 0.000 0.714 373 K HN 0.390 nan 8.250 nan 0.000 0.438 374 F N 2.781 122.438 119.950 -0.488 0.000 2.102 374 F HA -0.161 4.364 4.527 -0.003 0.000 0.298 374 F C 1.786 177.416 175.800 -0.283 0.000 1.105 374 F CA 1.807 59.505 58.000 -0.502 0.000 1.239 374 F CB -0.151 38.349 39.000 -0.833 0.000 0.991 374 F HN 0.273 nan 8.300 nan 0.000 0.474 375 N N 0.464 119.105 118.700 -0.098 0.000 2.519 375 N HA -0.111 4.626 4.740 -0.005 0.000 0.186 375 N C 1.826 177.255 175.510 -0.135 0.000 1.062 375 N CA 0.938 53.930 53.050 -0.097 0.000 0.910 375 N CB -0.585 37.900 38.487 -0.003 0.000 0.958 375 N HN 0.383 nan 8.380 nan 0.000 0.445 376 A N 0.934 123.662 122.820 -0.153 0.000 1.930 376 A HA -0.021 4.296 4.320 -0.005 0.000 0.217 376 A C 2.111 179.581 177.584 -0.189 0.000 1.175 376 A CA 0.645 52.600 52.037 -0.137 0.000 0.627 376 A CB -0.572 18.360 19.000 -0.113 0.000 0.815 376 A HN 0.252 nan 8.150 nan 0.000 0.443 377 L N -0.879 120.157 121.223 -0.311 0.000 2.549 377 L HA -0.111 4.226 4.340 -0.005 0.000 0.230 377 L C 0.989 177.670 176.870 -0.316 0.000 1.162 377 L CA 0.749 55.361 54.840 -0.380 0.000 0.834 377 L CB -0.625 41.069 42.059 -0.608 0.000 0.947 377 L HN 0.411 nan 8.230 nan 0.000 0.452 378 E N 0.952 121.021 120.200 -0.218 0.000 2.440 378 E HA -0.232 4.115 4.350 -0.005 0.000 0.246 378 E C -0.080 176.490 176.600 -0.050 0.000 1.165 378 E CA 0.424 56.769 56.400 -0.091 0.000 0.726 378 E CB -1.204 28.491 29.700 -0.008 0.000 1.271 378 E HN 0.462 nan 8.360 nan 0.000 0.397 379 L N 1.159 122.265 121.223 -0.195 0.000 2.426 379 L HA 0.066 4.403 4.340 -0.005 0.000 0.271 379 L C 1.115 177.957 176.870 -0.047 0.000 1.169 379 L CA 0.349 55.096 54.840 -0.154 0.000 0.836 379 L CB 0.320 42.185 42.059 -0.323 0.000 1.112 379 L HN 0.124 nan 8.230 nan 0.000 0.465 380 D N -0.397 119.994 120.400 -0.015 0.000 2.592 380 D HA 0.150 4.787 4.640 -0.005 0.000 0.259 380 D C 0.300 176.548 176.300 -0.088 0.000 1.144 380 D CA -0.661 53.319 54.000 -0.033 0.000 1.080 380 D CB 0.651 41.425 40.800 -0.043 0.000 1.225 380 D HN 0.325 nan 8.370 nan 0.000 0.619 381 D N -0.617 119.731 120.400 -0.087 0.000 2.144 381 D HA -0.162 4.475 4.640 -0.005 0.000 0.199 381 D C 1.987 178.002 176.300 -0.475 0.000 0.984 381 D CA 1.897 55.786 54.000 -0.184 0.000 0.834 381 D CB -0.184 40.714 40.800 0.164 0.000 0.955 381 D HN 0.486 nan 8.370 nan 0.000 0.465 382 S N 0.860 116.159 115.700 -0.668 0.000 2.399 382 S HA -0.146 4.321 4.470 -0.005 0.000 0.231 382 S C 1.485 175.886 174.600 -0.331 0.000 1.022 382 S CA 0.937 58.637 58.200 -0.833 0.000 0.983 382 S CB -0.068 62.585 63.200 -0.913 0.000 0.803 382 S HN 0.127 nan 8.310 nan 0.000 0.480 383 D N 1.900 122.180 120.400 -0.201 0.000 2.123 383 D HA 0.071 4.708 4.640 -0.005 0.000 0.200 383 D C 2.067 178.380 176.300 0.022 0.000 0.976 383 D CA 0.912 54.879 54.000 -0.056 0.000 0.831 383 D CB -0.306 40.472 40.800 -0.037 0.000 0.974 383 D HN 0.380 nan 8.370 nan 0.000 0.469 384 L N 1.162 122.369 121.223 -0.027 0.000 2.056 384 L HA -0.119 4.218 4.340 -0.005 0.000 0.207 384 L C 2.708 179.636 176.870 0.096 0.000 1.078 384 L CA 0.961 55.876 54.840 0.125 0.000 0.749 384 L CB -0.515 41.595 42.059 0.086 0.000 0.901 384 L HN -0.051 nan 8.230 nan 0.000 0.433 385 A N 0.855 123.542 122.820 -0.221 0.000 1.884 385 A HA -0.255 4.062 4.320 -0.005 0.000 0.219 385 A C 2.198 179.939 177.584 0.262 0.000 1.197 385 A CA 2.246 54.266 52.037 -0.028 0.000 0.637 385 A CB -0.858 18.114 19.000 -0.046 0.000 0.827 385 A HN 0.417 nan 8.150 nan 0.000 0.450 386 I N -2.157 118.536 120.570 0.205 0.000 2.286 386 I HA -0.149 4.018 4.170 -0.005 0.000 0.245 386 I C 2.377 178.650 176.117 0.261 0.000 1.104 386 I CA 1.449 62.890 61.300 0.236 0.000 1.397 386 I CB -0.446 37.663 38.000 0.182 0.000 1.072 386 I HN 0.434 nan 8.210 nan 0.000 0.417 387 F N 1.947 121.978 119.950 0.136 0.000 2.216 387 F HA -0.149 4.376 4.527 -0.003 0.000 0.300 387 F C 2.144 178.036 175.800 0.153 0.000 1.085 387 F CA 1.497 59.583 58.000 0.144 0.000 1.326 387 F CB -0.241 38.849 39.000 0.150 0.000 1.027 387 F HN -0.104 nan 8.300 nan 0.000 0.497 388 I N 0.199 120.768 120.570 -0.001 0.000 2.353 388 I HA -0.206 3.961 4.170 -0.005 0.000 0.248 388 I C 2.653 178.801 176.117 0.052 0.000 1.119 388 I CA 1.060 62.320 61.300 -0.067 0.000 1.417 388 I CB -0.705 37.366 38.000 0.118 0.000 1.078 388 I HN 0.244 nan 8.210 nan 0.000 0.421 389 A N 0.151 123.093 122.820 0.204 0.000 1.930 389 A HA -0.131 4.186 4.320 -0.005 0.000 0.217 389 A C 2.397 180.011 177.584 0.051 0.000 1.175 389 A CA 1.420 53.551 52.037 0.157 0.000 0.627 389 A CB -0.825 18.285 19.000 0.183 0.000 0.815 389 A HN 0.232 nan 8.150 nan 0.000 0.443 390 V N 0.240 120.166 119.914 0.020 0.000 2.343 390 V HA -0.278 3.839 4.120 -0.005 0.000 0.247 390 V C 2.404 178.451 176.094 -0.078 0.000 1.051 390 V CA 2.021 64.317 62.300 -0.006 0.000 1.036 390 V CB -0.672 31.171 31.823 0.033 0.000 0.654 390 V HN 0.581 nan 8.190 nan 0.000 0.451 391 I N -0.225 120.224 120.570 -0.203 0.000 2.099 391 I HA -0.284 3.883 4.170 -0.005 0.000 0.239 391 I C 2.277 178.346 176.117 -0.080 0.000 1.066 391 I CA 2.024 63.209 61.300 -0.193 0.000 1.324 391 I CB -0.388 37.430 38.000 -0.303 0.000 1.037 391 I HN 0.212 nan 8.210 nan 0.000 0.401 392 I N 0.270 120.810 120.570 -0.050 0.000 2.335 392 I HA -0.242 3.925 4.170 -0.005 0.000 0.251 392 I C 1.110 177.256 176.117 0.049 0.000 1.129 392 I CA 0.912 62.208 61.300 -0.007 0.000 1.402 392 I CB -0.158 37.821 38.000 -0.034 0.000 1.069 392 I HN 0.203 nan 8.210 nan 0.000 0.424 393 L N 1.342 122.593 121.223 0.047 0.000 2.990 393 L HA 0.257 4.594 4.340 -0.005 0.000 0.231 393 L C 0.044 176.942 176.870 0.047 0.000 1.341 393 L CA 0.438 55.323 54.840 0.075 0.000 1.208 393 L CB -0.569 41.540 42.059 0.084 0.000 1.571 393 L HN 0.029 nan 8.230 nan 0.000 0.453 394 S N -0.234 115.486 115.700 0.034 0.000 2.442 394 S HA 0.445 4.912 4.470 -0.005 0.000 0.297 394 S C 1.195 175.810 174.600 0.024 0.000 1.131 394 S CA -0.404 57.810 58.200 0.023 0.000 1.092 394 S CB 1.792 64.997 63.200 0.009 0.000 0.998 394 S HN 0.567 nan 8.310 nan 0.000 0.478 395 G N 1.319 110.132 108.800 0.022 0.000 3.181 395 G HA2 -0.020 3.937 3.960 -0.005 0.000 0.219 395 G HA3 -0.020 3.937 3.960 -0.005 0.000 0.219 395 G C 0.814 175.722 174.900 0.014 0.000 1.182 395 G CA -0.063 45.047 45.100 0.017 0.000 0.791 395 G HN 0.807 nan 8.290 nan 0.000 0.537 396 D N -0.022 120.387 120.400 0.014 0.000 2.349 396 D HA -0.013 4.624 4.640 -0.005 0.000 0.214 396 D C 0.405 176.713 176.300 0.012 0.000 1.063 396 D CA -0.449 53.558 54.000 0.013 0.000 0.847 396 D CB 0.102 40.910 40.800 0.013 0.000 0.933 396 D HN -0.015 nan 8.370 nan 0.000 0.513 397 R N 2.002 122.510 120.500 0.013 0.000 2.484 397 R HA 0.168 4.505 4.340 -0.005 0.000 0.293 397 R C -2.250 174.057 176.300 0.012 0.000 1.023 397 R CA -1.226 54.882 56.100 0.014 0.000 1.037 397 R CB -0.416 29.895 30.300 0.017 0.000 0.951 397 R HN 0.150 nan 8.270 nan 0.000 0.418 398 P HA -0.035 nan 4.420 nan 0.000 0.260 398 P C 0.520 177.825 177.300 0.008 0.000 1.185 398 P CA 0.865 63.972 63.100 0.011 0.000 0.763 398 P CB 0.406 32.114 31.700 0.014 0.000 0.776 399 G N 2.510 111.314 108.800 0.005 0.000 2.182 399 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.248 399 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.248 399 G C -0.127 174.771 174.900 -0.002 0.000 1.042 399 G CA -0.571 44.530 45.100 0.002 0.000 0.775 399 G HN 0.452 nan 8.290 nan 0.000 0.501 400 L N 0.027 121.249 121.223 -0.002 0.000 2.410 400 L HA 0.328 4.665 4.340 -0.005 0.000 0.273 400 L C 2.117 178.980 176.870 -0.011 0.000 1.152 400 L CA -0.729 54.106 54.840 -0.008 0.000 0.855 400 L CB 0.684 42.740 42.059 -0.005 0.000 1.129 400 L HN 0.146 nan 8.230 nan 0.000 0.463 401 L N 2.252 123.464 121.223 -0.018 0.000 1.993 401 L HA -0.046 4.291 4.340 -0.005 0.000 0.206 401 L C 0.503 177.363 176.870 -0.018 0.000 1.074 401 L CA 1.004 55.833 54.840 -0.018 0.000 0.746 401 L CB -0.227 41.818 42.059 -0.023 0.000 0.896 401 L HN 0.650 nan 8.230 nan 0.000 0.435 402 N N 0.147 118.832 118.700 -0.024 0.000 2.678 402 N HA 0.158 4.895 4.740 -0.005 0.000 0.231 402 N C 0.765 176.264 175.510 -0.018 0.000 1.038 402 N CA -0.086 52.951 53.050 -0.022 0.000 0.932 402 N CB 1.571 40.040 38.487 -0.030 0.000 1.176 402 N HN -0.094 nan 8.380 nan 0.000 0.511 403 V N 1.645 121.553 119.914 -0.010 0.000 2.307 403 V HA -0.241 3.876 4.120 -0.005 0.000 0.245 403 V C 2.373 178.466 176.094 -0.001 0.000 1.045 403 V CA 1.541 63.839 62.300 -0.004 0.000 1.024 403 V CB -0.277 31.546 31.823 0.001 0.000 0.651 403 V HN 0.495 nan 8.190 nan 0.000 0.449 404 K N 1.679 122.078 120.400 -0.002 0.000 2.032 404 K HA -0.143 4.174 4.320 -0.005 0.000 0.209 404 K C -0.140 176.460 176.600 0.001 0.000 1.048 404 K CA 2.177 58.464 56.287 0.001 0.000 0.927 404 K CB -1.703 30.797 32.500 0.000 0.000 0.712 404 K HN 0.420 nan 8.250 nan 0.000 0.441 405 P HA -0.124 nan 4.420 nan 0.000 0.222 405 P C 1.197 178.497 177.300 -0.001 0.000 1.147 405 P CA 1.325 64.420 63.100 -0.008 0.000 0.790 405 P CB -0.047 31.640 31.700 -0.022 0.000 0.780 406 I N 0.057 120.628 120.570 0.001 0.000 2.333 406 I HA -0.132 4.035 4.170 -0.005 0.000 0.246 406 I C 2.450 178.582 176.117 0.026 0.000 1.106 406 I CA 1.156 62.465 61.300 0.015 0.000 1.411 406 I CB -0.737 37.270 38.000 0.013 0.000 1.082 406 I HN -0.081 nan 8.210 nan 0.000 0.420 407 E N 1.045 121.258 120.200 0.022 0.000 2.110 407 E HA -0.231 4.116 4.350 -0.005 0.000 0.193 407 E C 1.585 178.203 176.600 0.030 0.000 0.988 407 E CA 1.284 57.700 56.400 0.027 0.000 0.804 407 E CB -0.081 29.632 29.700 0.023 0.000 0.745 407 E HN 0.431 nan 8.360 nan 0.000 0.458 408 D N 0.527 120.941 120.400 0.024 0.000 2.144 408 D HA -0.126 4.511 4.640 -0.005 0.000 0.199 408 D C 1.892 178.210 176.300 0.030 0.000 0.984 408 D CA 0.878 54.892 54.000 0.023 0.000 0.834 408 D CB -0.086 40.723 40.800 0.014 0.000 0.955 408 D HN 0.215 nan 8.370 nan 0.000 0.465 409 I N 0.298 120.888 120.570 0.033 0.000 2.286 409 I HA -0.197 3.970 4.170 -0.005 0.000 0.245 409 I C 2.523 178.672 176.117 0.054 0.000 1.104 409 I CA 0.750 62.076 61.300 0.043 0.000 1.397 409 I CB -0.179 37.852 38.000 0.052 0.000 1.072 409 I HN -0.046 nan 8.210 nan 0.000 0.417 410 Q N 0.680 120.513 119.800 0.055 0.000 2.119 410 Q HA -0.273 4.064 4.340 -0.005 0.000 0.201 410 Q C 1.905 177.950 176.000 0.075 0.000 0.972 410 Q CA 1.790 57.632 55.803 0.065 0.000 0.847 410 Q CB -0.036 28.736 28.738 0.057 0.000 0.903 410 Q HN 0.391 nan 8.270 nan 0.000 0.433 411 D N 0.592 121.031 120.400 0.064 0.000 2.116 411 D HA -0.218 4.419 4.640 -0.005 0.000 0.193 411 D C 1.389 177.732 176.300 0.072 0.000 0.998 411 D CA 1.852 55.893 54.000 0.070 0.000 0.836 411 D CB -0.337 40.494 40.800 0.053 0.000 0.951 411 D HN 0.585 nan 8.370 nan 0.000 0.449 412 N N -0.718 118.018 118.700 0.059 0.000 2.446 412 N HA -0.041 4.696 4.740 -0.005 0.000 0.179 412 N C 2.112 177.664 175.510 0.070 0.000 1.054 412 N CA 0.258 53.340 53.050 0.054 0.000 0.905 412 N CB -0.245 38.264 38.487 0.037 0.000 0.973 412 N HN 0.189 nan 8.380 nan 0.000 0.448 413 L N 0.224 121.498 121.223 0.084 0.000 2.156 413 L HA -0.012 4.325 4.340 -0.005 0.000 0.208 413 L C 2.202 179.158 176.870 0.143 0.000 1.095 413 L CA 0.665 55.569 54.840 0.107 0.000 0.770 413 L CB -0.262 41.858 42.059 0.102 0.000 0.914 413 L HN 0.281 nan 8.230 nan 0.000 0.439 414 L N -0.209 121.106 121.223 0.154 0.000 2.056 414 L HA -0.208 4.129 4.340 -0.005 0.000 0.207 414 L C 2.650 179.648 176.870 0.213 0.000 1.078 414 L CA 1.324 56.309 54.840 0.242 0.000 0.749 414 L CB -0.414 41.789 42.059 0.240 0.000 0.901 414 L HN 0.434 nan 8.230 nan 0.000 0.433 415 Q N -0.418 119.443 119.800 0.102 0.000 2.444 415 Q HA 0.012 4.349 4.340 -0.005 0.000 0.206 415 Q C 1.759 177.755 176.000 -0.006 0.000 0.948 415 Q CA 0.829 56.634 55.803 0.003 0.000 0.946 415 Q CB 0.093 28.828 28.738 -0.004 0.000 1.027 415 Q HN 0.397 nan 8.270 nan 0.000 0.513 416 A N 0.908 123.756 122.820 0.048 0.000 1.984 416 A HA 0.033 4.350 4.320 -0.005 0.000 0.214 416 A C 1.907 179.527 177.584 0.061 0.000 1.173 416 A CA 0.326 52.393 52.037 0.049 0.000 0.673 416 A CB -0.178 18.867 19.000 0.075 0.000 0.830 416 A HN 0.356 nan 8.150 nan 0.000 0.453 417 L N 0.183 121.477 121.223 0.117 0.000 2.072 417 L HA -0.044 4.293 4.340 -0.005 0.000 0.205 417 L C 2.185 179.103 176.870 0.079 0.000 1.079 417 L CA 2.391 57.334 54.840 0.172 0.000 0.752 417 L CB -0.509 41.751 42.059 0.334 0.000 0.906 417 L HN 0.566 nan 8.230 nan 0.000 0.436 418 E N -0.823 119.296 120.200 -0.135 0.000 2.110 418 E HA -0.257 4.090 4.350 -0.005 0.000 0.193 418 E C 2.108 178.556 176.600 -0.255 0.000 0.988 418 E CA 1.321 57.388 56.400 -0.557 0.000 0.804 418 E CB -0.119 28.963 29.700 -1.031 0.000 0.745 418 E HN 0.389 nan 8.360 nan 0.000 0.458 419 L N 1.067 122.205 121.223 -0.142 0.000 2.217 419 L HA -0.124 4.213 4.340 -0.005 0.000 0.211 419 L C 2.296 179.144 176.870 -0.037 0.000 1.107 419 L CA 1.592 56.385 54.840 -0.078 0.000 0.783 419 L CB -0.466 41.564 42.059 -0.049 0.000 0.919 419 L HN 0.119 nan 8.230 nan 0.000 0.442 420 Q N -0.721 119.072 119.800 -0.011 0.000 2.123 420 Q HA -0.099 4.238 4.340 -0.005 0.000 0.199 420 Q C 1.987 178.010 176.000 0.037 0.000 0.966 420 Q CA 1.751 57.560 55.803 0.011 0.000 0.845 420 Q CB -0.220 28.536 28.738 0.030 0.000 0.907 420 Q HN 0.571 nan 8.270 nan 0.000 0.439 421 L N -0.462 120.790 121.223 0.048 0.000 2.162 421 L HA 0.028 4.365 4.340 -0.005 0.000 0.205 421 L C 2.700 179.616 176.870 0.077 0.000 1.086 421 L CA 1.194 56.091 54.840 0.096 0.000 0.778 421 L CB -0.711 41.390 42.059 0.069 0.000 0.928 421 L HN 0.220 nan 8.230 nan 0.000 0.446 422 K N 0.710 121.114 120.400 0.007 0.000 2.148 422 K HA -0.029 4.288 4.320 -0.005 0.000 0.204 422 K C 1.774 178.372 176.600 -0.003 0.000 1.050 422 K CA 1.238 57.522 56.287 -0.006 0.000 0.942 422 K CB -0.765 31.708 32.500 -0.045 0.000 0.724 422 K HN 0.304 nan 8.250 nan 0.000 0.446 423 L N -0.385 120.833 121.223 -0.008 0.000 2.375 423 L HA 0.084 4.421 4.340 -0.005 0.000 0.215 423 L C 2.064 178.909 176.870 -0.042 0.000 1.108 423 L CA 0.758 55.585 54.840 -0.023 0.000 0.830 423 L CB 0.163 42.208 42.059 -0.025 0.000 0.959 423 L HN 0.406 nan 8.230 nan 0.000 0.457 424 N N -0.796 117.881 118.700 -0.037 0.000 2.482 424 N HA -0.036 4.701 4.740 -0.005 0.000 0.179 424 N C 0.130 175.446 175.510 -0.322 0.000 1.039 424 N CA 0.609 53.568 53.050 -0.152 0.000 0.884 424 N CB 0.355 38.775 38.487 -0.113 0.000 1.113 424 N HN 0.222 nan 8.380 nan 0.000 0.440 425 H N -0.850 118.190 119.070 -0.050 0.000 2.418 425 H HA 0.342 4.900 4.556 0.003 0.000 0.238 425 H C -1.915 173.391 175.328 -0.037 0.000 1.403 425 H CA -1.696 54.324 56.048 -0.047 0.000 1.419 425 H CB 1.471 31.200 29.762 -0.054 0.000 1.463 425 H HN 0.205 nan 8.280 nan 0.000 0.515 426 P HA -0.114 nan 4.420 nan 0.000 0.226 426 P C 0.930 178.242 177.300 0.019 0.000 1.153 426 P CA 0.986 64.093 63.100 0.012 0.000 0.777 426 P CB 0.623 32.316 31.700 -0.012 0.000 0.794 427 E N -1.367 118.851 120.200 0.029 0.000 2.460 427 E HA 0.122 4.469 4.350 -0.005 0.000 0.200 427 E C 0.355 176.971 176.600 0.028 0.000 1.011 427 E CA 0.206 56.619 56.400 0.021 0.000 0.912 427 E CB -0.121 29.586 29.700 0.012 0.000 0.953 427 E HN 0.079 nan 8.360 nan 0.000 0.494 428 S N 1.768 117.499 115.700 0.052 0.000 2.481 428 S HA 0.058 4.525 4.470 -0.005 0.000 0.282 428 S C 0.222 174.824 174.600 0.004 0.000 1.243 428 S CA 0.041 58.252 58.200 0.018 0.000 1.078 428 S CB 0.388 63.582 63.200 -0.010 0.000 0.916 428 S HN 0.019 nan 8.310 nan 0.000 0.495 429 S N 4.190 119.886 115.700 -0.006 0.000 2.455 429 S HA 0.065 4.532 4.470 -0.005 0.000 0.278 429 S C 0.440 175.041 174.600 0.001 0.000 1.216 429 S CA -0.329 57.871 58.200 -0.000 0.000 1.055 429 S CB -0.061 63.137 63.200 -0.003 0.000 0.939 429 S HN 0.697 nan 8.310 nan 0.000 0.494 430 Q N 2.297 122.109 119.800 0.020 0.000 2.423 430 Q HA -0.209 4.128 4.340 -0.005 0.000 0.332 430 Q C 0.516 176.537 176.000 0.034 0.000 1.355 430 Q CA 0.340 56.168 55.803 0.042 0.000 0.947 430 Q CB -1.455 27.305 28.738 0.037 0.000 1.189 430 Q HN 0.830 nan 8.270 nan 0.000 0.418 431 L N -0.955 120.282 121.223 0.023 0.000 2.156 431 L HA -0.067 4.270 4.340 -0.005 0.000 0.208 431 L C 1.689 178.577 176.870 0.030 0.000 1.095 431 L CA 1.721 56.544 54.840 -0.029 0.000 0.770 431 L CB -0.378 41.618 42.059 -0.104 0.000 0.914 431 L HN 0.406 nan 8.230 nan 0.000 0.439 432 F N 0.526 120.443 119.950 -0.055 0.000 2.095 432 F HA -0.206 4.317 4.527 -0.007 0.000 0.298 432 F C 2.275 178.075 175.800 0.000 0.000 1.104 432 F CA 1.563 59.550 58.000 -0.021 0.000 1.232 432 F CB -0.835 38.166 39.000 0.000 0.000 0.987 432 F HN 0.163 nan 8.300 nan 0.000 0.475 433 A N 0.435 123.224 122.820 -0.052 0.000 1.855 433 A HA -0.148 4.169 4.320 -0.005 0.000 0.215 433 A C 2.298 179.826 177.584 -0.093 0.000 1.191 433 A CA 1.474 53.435 52.037 -0.126 0.000 0.613 433 A CB -0.723 18.264 19.000 -0.021 0.000 0.829 433 A HN 0.311 nan 8.150 nan 0.000 0.442 434 K N -0.837 119.530 120.400 -0.055 0.000 2.144 434 K HA -0.228 4.089 4.320 -0.005 0.000 0.209 434 K C 1.858 178.415 176.600 -0.071 0.000 1.047 434 K CA 1.733 57.984 56.287 -0.059 0.000 0.927 434 K CB -0.542 31.912 32.500 -0.077 0.000 0.716 434 K HN 0.443 nan 8.250 nan 0.000 0.454 435 L N 0.929 122.088 121.223 -0.107 0.000 2.131 435 L HA -0.052 4.285 4.340 -0.005 0.000 0.206 435 L C 1.986 178.864 176.870 0.015 0.000 1.087 435 L CA 1.299 56.071 54.840 -0.113 0.000 0.767 435 L CB -0.241 41.706 42.059 -0.187 0.000 0.917 435 L HN 0.056 nan 8.230 nan 0.000 0.441 436 L N -1.188 120.006 121.223 -0.048 0.000 2.313 436 L HA -0.074 4.263 4.340 -0.005 0.000 0.214 436 L C 2.469 179.363 176.870 0.039 0.000 1.119 436 L CA 0.620 55.460 54.840 0.000 0.000 0.809 436 L CB -0.436 41.517 42.059 -0.178 0.000 0.933 436 L HN 0.367 nan 8.230 nan 0.000 0.449 437 Q N 0.187 119.999 119.800 0.020 0.000 2.083 437 Q HA -0.187 4.150 4.340 -0.005 0.000 0.198 437 Q C 1.926 177.988 176.000 0.104 0.000 0.969 437 Q CA 1.148 56.977 55.803 0.043 0.000 0.838 437 Q CB 0.193 28.943 28.738 0.020 0.000 0.900 437 Q HN 0.115 nan 8.270 nan 0.000 0.436 438 K N 0.113 120.604 120.400 0.151 0.000 2.442 438 K HA -0.096 4.221 4.320 -0.005 0.000 0.199 438 K C 1.528 178.318 176.600 0.317 0.000 1.044 438 K CA 0.908 57.364 56.287 0.280 0.000 0.941 438 K CB -0.052 32.679 32.500 0.385 0.000 0.759 438 K HN 0.242 nan 8.250 nan 0.000 0.472 439 M N -0.526 119.223 119.600 0.250 0.000 2.394 439 M HA -0.143 4.334 4.480 -0.005 0.000 0.264 439 M C 1.284 177.650 176.300 0.109 0.000 1.073 439 M CA 1.166 56.586 55.300 0.201 0.000 1.111 439 M CB 0.059 32.760 32.600 0.168 0.000 1.401 439 M HN 0.108 nan 8.290 nan 0.000 0.448 440 T N 0.419 115.034 114.554 0.102 0.000 2.668 440 T HA -0.149 4.198 4.350 -0.005 0.000 0.262 440 T C 1.200 175.938 174.700 0.064 0.000 1.045 440 T CA 1.566 63.707 62.100 0.069 0.000 1.152 440 T CB -0.399 68.508 68.868 0.065 0.000 0.864 440 T HN 0.417 nan 8.240 nan 0.000 0.419 441 D N 1.181 121.647 120.400 0.109 0.000 2.182 441 D HA -0.051 4.585 4.640 -0.005 0.000 0.201 441 D C 2.098 178.368 176.300 -0.050 0.000 0.986 441 D CA 0.743 54.810 54.000 0.112 0.000 0.847 441 D CB -0.254 40.723 40.800 0.296 0.000 0.942 441 D HN 0.321 nan 8.370 nan 0.000 0.467 442 L N 0.254 121.410 121.223 -0.112 0.000 2.072 442 L HA -0.108 4.229 4.340 -0.005 0.000 0.205 442 L C 2.537 179.351 176.870 -0.094 0.000 1.079 442 L CA 0.558 55.235 54.840 -0.273 0.000 0.752 442 L CB -0.102 41.842 42.059 -0.191 0.000 0.906 442 L HN -0.096 nan 8.230 nan 0.000 0.436 443 R N 0.168 120.650 120.500 -0.029 0.000 2.120 443 R HA -0.147 4.190 4.340 -0.005 0.000 0.234 443 R C 2.161 178.463 176.300 0.002 0.000 1.123 443 R CA 1.488 57.588 56.100 0.000 0.000 0.975 443 R CB -0.231 30.076 30.300 0.011 0.000 0.866 443 R HN 0.426 nan 8.270 nan 0.000 0.446 444 Q N -0.681 119.111 119.800 -0.014 0.000 2.212 444 Q HA 0.030 4.367 4.340 -0.005 0.000 0.199 444 Q C 2.128 178.106 176.000 -0.036 0.000 0.950 444 Q CA 1.115 56.911 55.803 -0.013 0.000 0.863 444 Q CB 0.126 28.862 28.738 -0.002 0.000 0.944 444 Q HN 0.386 nan 8.270 nan 0.000 0.465 445 I N 0.329 120.846 120.570 -0.088 0.000 2.226 445 I HA -0.236 3.931 4.170 -0.005 0.000 0.245 445 I C 2.251 178.331 176.117 -0.061 0.000 1.100 445 I CA 0.778 61.974 61.300 -0.174 0.000 1.374 445 I CB -0.322 37.419 38.000 -0.432 0.000 1.057 445 I HN -0.028 nan 8.210 nan 0.000 0.413 446 V N 0.784 120.764 119.914 0.109 0.000 2.568 446 V HA -0.257 3.860 4.120 -0.005 0.000 0.253 446 V C 1.703 177.839 176.094 0.071 0.000 1.072 446 V CA 2.122 64.539 62.300 0.195 0.000 1.084 446 V CB -0.946 30.962 31.823 0.141 0.000 0.676 446 V HN 0.482 nan 8.190 nan 0.000 0.469 447 T N 1.294 115.865 114.554 0.028 0.000 3.565 447 T HA 0.087 4.434 4.350 -0.005 0.000 0.248 447 T C 0.458 175.154 174.700 -0.008 0.000 1.033 447 T CA -0.087 62.017 62.100 0.007 0.000 0.952 447 T CB -0.780 68.090 68.868 0.003 0.000 1.072 447 T HN 0.853 nan 8.240 nan 0.000 0.609 448 E N -0.023 120.174 120.200 -0.005 0.000 2.391 448 E HA 0.505 4.852 4.350 -0.005 0.000 0.255 448 E C 0.416 176.999 176.600 -0.028 0.000 1.187 448 E CA -0.716 55.679 56.400 -0.008 0.000 0.941 448 E CB 0.186 29.895 29.700 0.015 0.000 1.010 448 E HN 0.587 nan 8.360 nan 0.000 0.458 468 L N -0.405 120.834 121.223 0.027 0.000 2.590 468 L HA 0.153 4.490 4.340 -0.005 0.000 0.227 468 L C 1.236 178.077 176.870 -0.047 0.000 1.099 468 L CA 0.275 55.109 54.840 -0.009 0.000 0.872 468 L CB 0.350 42.398 42.059 -0.018 0.000 1.088 468 L HN 0.120 nan 8.230 nan 0.000 0.479 469 L N -0.591 120.620 121.223 -0.020 0.000 2.102 469 L HA -0.123 4.214 4.340 -0.005 0.000 0.202 469 L C 2.390 179.255 176.870 -0.009 0.000 1.076 469 L CA 1.456 56.249 54.840 -0.079 0.000 0.761 469 L CB -0.510 41.609 42.059 0.101 0.000 0.921 469 L HN 0.230 nan 8.230 nan 0.000 0.444 470 Q N -0.203 119.704 119.800 0.178 0.000 2.248 470 Q HA -0.293 4.043 4.340 -0.005 0.000 0.208 470 Q C 1.820 177.896 176.000 0.126 0.000 0.984 470 Q CA 1.945 57.885 55.803 0.227 0.000 0.875 470 Q CB 0.049 28.877 28.738 0.150 0.000 0.910 470 Q HN 0.441 nan 8.270 nan 0.000 0.433 471 E N -0.371 119.854 120.200 0.042 0.000 2.442 471 E HA 0.004 4.351 4.350 -0.005 0.000 0.195 471 E C 1.283 177.867 176.600 -0.026 0.000 1.030 471 E CA 0.382 56.790 56.400 0.014 0.000 0.869 471 E CB 0.011 29.715 29.700 0.006 0.000 0.857 471 E HN 0.544 nan 8.360 nan 0.000 0.505 472 I N -0.264 120.242 120.570 -0.106 0.000 2.585 472 I HA -0.126 4.041 4.170 -0.005 0.000 0.254 472 I C 1.019 177.076 176.117 -0.101 0.000 1.129 472 I CA 0.449 61.658 61.300 -0.152 0.000 1.455 472 I CB -0.052 37.797 38.000 -0.252 0.000 1.111 472 I HN 0.111 nan 8.210 nan 0.000 0.433 473 Y N 0.604 120.938 120.300 0.058 0.000 2.571 473 Y HA -0.017 4.530 4.550 -0.005 0.000 0.294 473 Y C 1.088 176.998 175.900 0.017 0.000 1.141 473 Y CA 0.110 58.225 58.100 0.025 0.000 1.308 473 Y CB -0.577 37.891 38.460 0.013 0.000 1.002 473 Y HN -0.166 nan 8.280 nan 0.000 0.551 474 K N 2.090 122.572 120.400 0.138 0.000 1.985 474 K HA -0.060 4.257 4.320 -0.005 0.000 0.234 474 K C -0.067 176.574 176.600 0.068 0.000 1.140 474 K CA 0.417 56.758 56.287 0.090 0.000 1.141 474 K CB -1.241 31.294 32.500 0.059 0.000 1.165 474 K HN 0.339 nan 8.250 nan 0.000 0.301 475 D N 0.053 120.496 120.400 0.072 0.000 3.006 475 D HA -0.238 4.399 4.640 -0.005 0.000 0.205 475 D C 0.393 176.719 176.300 0.044 0.000 1.075 475 D CA 0.328 54.361 54.000 0.055 0.000 1.000 475 D CB -1.008 39.816 40.800 0.039 0.000 1.097 475 D HN 0.305 nan 8.370 nan 0.000 0.426 476 L N 0.000 121.253 121.223 0.051 0.000 2.949 476 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 476 L CA 0.000 54.871 54.840 0.052 0.000 0.813 476 L CB 0.000 42.108 42.059 0.082 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502