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 3dct_1_A DATA FIRST_RESID 244 DATA SEQUENCE ELTPDQQTLL HFIMDSYNKQ RMPQEITNKI LKEEFSAEEN FLILTEMATN DATA SEQUENCE HVQVLVEFTK KLPGFQTLDH EDQIALLKGS AVEAMFLRSA EIFNKKLPSG DATA SEQUENCE HSDLLEERIR NSGISDEYIT PMFSFYKSIG ELKMTQEEYA LLTAIVILSP DATA SEQUENCE DRQYIKDREA VEKLQEPLLD VLQKLCKIHQ PENPQHFACL LGRLTELRTF DATA SEQUENCE NHHHAEMLMS WRVNDHKFTP LLCEIWDVQ 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 244 E HA 0.000 nan 4.350 nan 0.000 0.291 244 E C 0.000 176.587 176.600 -0.021 0.000 1.382 244 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 244 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 245 L N 2.395 123.613 121.223 -0.008 0.000 2.349 245 L HA 0.712 5.052 4.340 -0.000 0.000 0.275 245 L C 1.217 178.090 176.870 0.005 0.000 1.115 245 L CA 0.682 55.526 54.840 0.006 0.000 0.820 245 L CB 1.633 43.710 42.059 0.030 0.000 1.135 245 L HN 0.915 nan 8.230 nan 0.000 0.445 246 T N 3.156 117.712 114.554 0.004 0.000 2.788 246 T HA 0.369 4.719 4.350 -0.000 0.000 0.287 246 T C -1.748 172.955 174.700 0.006 0.000 1.007 246 T CA -0.942 61.159 62.100 0.002 0.000 1.005 246 T CB 0.949 69.817 68.868 0.000 0.000 1.012 246 T HN 0.630 nan 8.240 nan 0.000 0.530 247 P HA 0.064 nan 4.420 nan 0.000 0.221 247 P C 0.959 178.261 177.300 0.004 0.000 1.155 247 P CA 0.851 63.950 63.100 -0.001 0.000 0.812 247 P CB 0.006 31.702 31.700 -0.005 0.000 0.801 248 D N -0.653 119.751 120.400 0.006 0.000 2.312 248 D HA -0.099 4.541 4.640 -0.000 0.000 0.211 248 D C 2.005 178.315 176.300 0.017 0.000 0.964 248 D CA 0.968 54.974 54.000 0.010 0.000 0.877 248 D CB -0.050 40.754 40.800 0.007 0.000 0.924 248 D HN 0.171 nan 8.370 nan 0.000 0.515 249 Q N -1.375 118.437 119.800 0.019 0.000 2.324 249 Q HA 0.054 4.394 4.340 -0.000 0.000 0.207 249 Q C 2.332 178.357 176.000 0.043 0.000 0.928 249 Q CA 0.904 56.724 55.803 0.028 0.000 0.890 249 Q CB 0.008 28.760 28.738 0.023 0.000 1.001 249 Q HN 0.343 nan 8.270 nan 0.000 0.517 250 Q N 0.464 120.288 119.800 0.039 0.000 2.364 250 Q HA -0.118 4.221 4.340 -0.000 0.000 0.209 250 Q C 1.758 177.801 176.000 0.072 0.000 0.977 250 Q CA 1.812 57.648 55.803 0.056 0.000 0.885 250 Q CB -0.890 27.866 28.738 0.030 0.000 0.941 250 Q HN 0.264 nan 8.270 nan 0.000 0.464 251 T N -0.419 114.166 114.554 0.051 0.000 2.937 251 T HA 0.041 4.391 4.350 -0.000 0.000 0.260 251 T C 1.833 176.590 174.700 0.094 0.000 1.051 251 T CA 0.951 63.089 62.100 0.062 0.000 1.141 251 T CB -0.185 68.700 68.868 0.029 0.000 0.879 251 T HN 0.463 nan 8.240 nan 0.000 0.459 252 L N 1.558 122.824 121.223 0.071 0.000 1.976 252 L HA 0.093 4.433 4.340 -0.000 0.000 0.209 252 L C 2.229 179.147 176.870 0.080 0.000 1.071 252 L CA 1.729 56.607 54.840 0.062 0.000 0.746 252 L CB -1.011 41.077 42.059 0.047 0.000 0.890 252 L HN 0.297 nan 8.230 nan 0.000 0.432 253 L N -1.036 120.240 121.223 0.088 0.000 2.081 253 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 253 L C 2.408 179.338 176.870 0.100 0.000 1.080 253 L CA 2.116 57.008 54.840 0.088 0.000 0.754 253 L CB -0.847 41.267 42.059 0.092 0.000 0.893 253 L HN 0.483 nan 8.230 nan 0.000 0.433 254 H N -1.576 117.519 119.070 0.041 0.000 2.333 254 H HA -0.092 4.464 4.556 -0.000 0.000 0.302 254 H C 2.209 177.568 175.328 0.052 0.000 1.075 254 H CA 2.408 58.482 56.048 0.044 0.000 1.348 254 H CB -0.460 29.323 29.762 0.035 0.000 1.393 254 H HN 0.386 nan 8.280 nan 0.000 0.509 255 F N 0.541 120.576 119.950 0.142 0.000 2.134 255 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 255 F C 2.651 178.488 175.800 0.061 0.000 1.097 255 F CA 1.768 59.819 58.000 0.084 0.000 1.264 255 F CB -1.179 37.858 39.000 0.061 0.000 1.001 255 F HN 0.212 nan 8.300 nan 0.000 0.479 256 I N -0.475 120.135 120.570 0.067 0.000 2.252 256 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 256 I C 2.580 178.813 176.117 0.193 0.000 1.102 256 I CA 1.265 62.632 61.300 0.111 0.000 1.385 256 I CB -0.402 37.657 38.000 0.098 0.000 1.064 256 I HN 0.284 nan 8.210 nan 0.000 0.414 257 M N -0.104 119.545 119.600 0.082 0.000 2.296 257 M HA -0.198 4.282 4.480 -0.000 0.000 0.265 257 M C 1.746 178.085 176.300 0.065 0.000 1.064 257 M CA 1.543 56.872 55.300 0.048 0.000 1.109 257 M CB -1.299 31.253 32.600 -0.080 0.000 1.396 257 M HN 0.191 nan 8.290 nan 0.000 0.430 258 D N -0.144 120.270 120.400 0.023 0.000 2.084 258 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 258 D C 1.870 178.235 176.300 0.107 0.000 0.985 258 D CA 1.475 55.492 54.000 0.028 0.000 0.826 258 D CB 0.220 41.033 40.800 0.021 0.000 0.978 258 D HN 0.157 nan 8.370 nan 0.000 0.456 259 S N -1.106 114.694 115.700 0.168 0.000 2.382 259 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 259 S C 1.701 176.510 174.600 0.348 0.000 1.027 259 S CA 0.617 58.961 58.200 0.239 0.000 0.991 259 S CB -0.529 62.801 63.200 0.217 0.000 0.823 259 S HN 0.398 nan 8.310 nan 0.000 0.469 260 Y N 2.539 122.997 120.300 0.263 0.000 2.274 260 Y HA -0.030 4.520 4.550 -0.000 0.000 0.290 260 Y C 1.715 177.586 175.900 -0.049 0.000 1.145 260 Y CA 1.154 59.255 58.100 0.001 0.000 1.203 260 Y CB -0.054 38.400 38.460 -0.010 0.000 0.984 260 Y HN 0.239 nan 8.280 nan 0.000 0.533 261 N N -0.537 118.220 118.700 0.095 0.000 2.236 261 N HA 0.008 4.748 4.740 -0.000 0.000 0.196 261 N C 1.850 177.349 175.510 -0.020 0.000 1.114 261 N CA 0.767 53.823 53.050 0.010 0.000 0.859 261 N CB 0.154 38.671 38.487 0.050 0.000 0.982 261 N HN 0.411 nan 8.380 nan 0.000 0.493 262 K N 1.165 121.564 120.400 -0.002 0.000 1.965 262 K HA -0.056 4.264 4.320 -0.000 0.000 0.214 262 K C 1.435 178.011 176.600 -0.039 0.000 1.046 262 K CA 1.858 58.142 56.287 -0.006 0.000 0.944 262 K CB -1.339 31.172 32.500 0.020 0.000 0.726 262 K HN 0.426 nan 8.250 nan 0.000 0.441 263 Q N -0.748 119.012 119.800 -0.066 0.000 2.226 263 Q HA 0.669 5.009 4.340 -0.000 0.000 0.256 263 Q C 0.285 176.211 176.000 -0.122 0.000 0.962 263 Q CA -0.138 55.615 55.803 -0.084 0.000 0.887 263 Q CB 0.787 29.476 28.738 -0.082 0.000 1.282 263 Q HN 1.210 nan 8.270 nan 0.000 0.449 264 R N 0.463 120.903 120.500 -0.100 0.000 2.950 264 R HA 0.926 5.266 4.340 -0.000 0.000 0.253 264 R C -0.305 175.946 176.300 -0.082 0.000 1.168 264 R CA -0.218 55.818 56.100 -0.107 0.000 1.014 264 R CB 1.046 31.291 30.300 -0.092 0.000 1.228 264 R HN 1.008 nan 8.270 nan 0.000 0.487 265 M N 1.912 121.467 119.600 -0.075 0.000 2.216 265 M HA 0.406 4.886 4.480 -0.000 0.000 0.356 265 M C -2.013 174.256 176.300 -0.051 0.000 1.205 265 M CA -1.448 53.819 55.300 -0.055 0.000 1.122 265 M CB 1.595 34.160 32.600 -0.057 0.000 1.571 265 M HN 0.457 nan 8.290 nan 0.000 0.464 266 P HA 0.037 nan 4.420 nan 0.000 0.264 266 P C 0.113 177.395 177.300 -0.029 0.000 1.183 266 P CA 0.364 63.443 63.100 -0.035 0.000 0.763 266 P CB 0.575 32.255 31.700 -0.034 0.000 0.807 267 Q N 2.383 122.170 119.800 -0.022 0.000 2.224 267 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 267 Q C 2.224 178.216 176.000 -0.012 0.000 0.970 267 Q CA 2.281 58.078 55.803 -0.009 0.000 0.865 267 Q CB -1.725 27.010 28.738 -0.006 0.000 0.922 267 Q HN 0.662 nan 8.270 nan 0.000 0.445 268 E N 0.770 120.957 120.200 -0.021 0.000 2.085 268 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 268 E C 1.981 178.560 176.600 -0.034 0.000 0.994 268 E CA 1.499 57.883 56.400 -0.026 0.000 0.801 268 E CB -0.569 29.114 29.700 -0.027 0.000 0.743 268 E HN 0.831 nan 8.360 nan 0.000 0.453 269 I N 1.160 121.709 120.570 -0.035 0.000 2.235 269 I HA -0.145 4.025 4.170 -0.000 0.000 0.241 269 I C 3.064 179.156 176.117 -0.042 0.000 1.085 269 I CA 1.844 63.118 61.300 -0.044 0.000 1.378 269 I CB -0.453 37.520 38.000 -0.045 0.000 1.076 269 I HN 0.482 nan 8.210 nan 0.000 0.415 270 T N -1.591 112.951 114.554 -0.019 0.000 2.929 270 T HA -0.091 4.259 4.350 -0.000 0.000 0.271 270 T C 1.589 176.309 174.700 0.032 0.000 1.085 270 T CA 0.990 63.105 62.100 0.024 0.000 1.125 270 T CB -0.462 68.435 68.868 0.049 0.000 0.874 270 T HN 0.214 nan 8.240 nan 0.000 0.494 271 N N 1.506 120.198 118.700 -0.012 0.000 2.396 271 N HA 0.022 4.762 4.740 -0.000 0.000 0.180 271 N C 1.717 177.129 175.510 -0.162 0.000 1.028 271 N CA 0.713 53.716 53.050 -0.077 0.000 0.893 271 N CB -0.086 38.377 38.487 -0.040 0.000 0.967 271 N HN 0.598 nan 8.380 nan 0.000 0.440 272 K N 0.678 120.999 120.400 -0.131 0.000 2.211 272 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 272 K C 1.902 178.373 176.600 -0.215 0.000 1.050 272 K CA 0.505 56.700 56.287 -0.154 0.000 0.945 272 K CB 0.028 32.455 32.500 -0.122 0.000 0.732 272 K HN 0.184 nan 8.250 nan 0.000 0.451 273 I N 1.015 121.461 120.570 -0.205 0.000 2.335 273 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 273 I C 2.228 178.214 176.117 -0.218 0.000 1.129 273 I CA 0.836 62.025 61.300 -0.185 0.000 1.402 273 I CB -0.156 37.811 38.000 -0.055 0.000 1.069 273 I HN 0.136 nan 8.210 nan 0.000 0.424 274 L N 1.028 122.042 121.223 -0.348 0.000 2.185 274 L HA 0.044 4.384 4.340 -0.000 0.000 0.198 274 L C 2.693 179.513 176.870 -0.084 0.000 1.079 274 L CA 2.231 56.935 54.840 -0.226 0.000 0.780 274 L CB -1.121 40.664 42.059 -0.457 0.000 0.955 274 L HN 0.026 nan 8.230 nan 0.000 0.462 275 K N 0.035 120.355 120.400 -0.133 0.000 2.026 275 K HA -0.038 4.282 4.320 -0.000 0.000 0.208 275 K C 1.162 177.706 176.600 -0.092 0.000 1.048 275 K CA 1.382 57.622 56.287 -0.077 0.000 0.929 275 K CB -1.111 31.343 32.500 -0.076 0.000 0.713 275 K HN 0.516 nan 8.250 nan 0.000 0.439 276 E N 0.451 120.544 120.200 -0.178 0.000 2.447 276 E HA 0.293 4.643 4.350 -0.000 0.000 0.259 276 E C 0.533 176.973 176.600 -0.268 0.000 1.196 276 E CA 0.546 56.823 56.400 -0.205 0.000 0.995 276 E CB 0.015 29.576 29.700 -0.232 0.000 0.974 276 E HN 0.638 nan 8.360 nan 0.000 0.465 277 E N 0.987 121.089 120.200 -0.163 0.000 2.390 277 E HA 0.158 4.508 4.350 -0.000 0.000 0.261 277 E C -0.510 175.972 176.600 -0.196 0.000 1.076 277 E CA -0.151 56.212 56.400 -0.063 0.000 0.905 277 E CB 0.004 29.703 29.700 -0.003 0.000 0.984 277 E HN 0.322 nan 8.360 nan 0.000 0.427 278 F N 1.924 121.882 119.950 0.013 0.000 2.384 278 F HA 0.413 4.940 4.527 -0.000 0.000 0.359 278 F C 0.823 176.643 175.800 0.034 0.000 1.143 278 F CA -0.103 57.912 58.000 0.024 0.000 1.216 278 F CB 1.016 40.029 39.000 0.022 0.000 1.512 278 F HN 0.331 nan 8.300 nan 0.000 0.573 279 S N 0.885 116.642 115.700 0.095 0.000 2.542 279 S HA 0.702 5.172 4.470 -0.000 0.000 0.293 279 S C 0.971 175.634 174.600 0.104 0.000 1.089 279 S CA -0.180 58.077 58.200 0.095 0.000 0.961 279 S CB 1.512 64.746 63.200 0.057 0.000 1.062 279 S HN 0.579 nan 8.310 nan 0.000 0.483 280 A N 2.935 125.826 122.820 0.118 0.000 1.986 280 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 280 A C 2.004 179.691 177.584 0.171 0.000 1.171 280 A CA 2.432 54.560 52.037 0.151 0.000 0.640 280 A CB -1.504 17.580 19.000 0.141 0.000 0.811 280 A HN 1.063 nan 8.150 nan 0.000 0.451 281 E N -0.178 120.094 120.200 0.120 0.000 2.008 281 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 281 E C 1.841 178.513 176.600 0.120 0.000 0.986 281 E CA 1.559 58.026 56.400 0.112 0.000 0.807 281 E CB -0.827 28.901 29.700 0.046 0.000 0.766 281 E HN 0.651 nan 8.360 nan 0.000 0.450 282 E N 1.203 121.436 120.200 0.055 0.000 2.118 282 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 282 E C 1.984 178.582 176.600 -0.003 0.000 0.992 282 E CA 1.642 58.044 56.400 0.004 0.000 0.804 282 E CB -0.216 29.452 29.700 -0.053 0.000 0.741 282 E HN 0.483 nan 8.360 nan 0.000 0.458 283 N N -0.396 118.326 118.700 0.036 0.000 2.058 283 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 283 N C 1.621 177.169 175.510 0.063 0.000 1.037 283 N CA 1.297 54.373 53.050 0.044 0.000 0.848 283 N CB -0.724 37.832 38.487 0.116 0.000 1.021 283 N HN 0.254 nan 8.380 nan 0.000 0.422 284 F N 1.772 121.713 119.950 -0.014 0.000 2.126 284 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 284 F C 2.503 178.239 175.800 -0.107 0.000 1.096 284 F CA 1.448 59.396 58.000 -0.087 0.000 1.255 284 F CB -0.595 38.330 39.000 -0.124 0.000 0.997 284 F HN 0.014 nan 8.300 nan 0.000 0.479 285 L N 0.134 121.387 121.223 0.050 0.000 2.093 285 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 285 L C 2.483 179.274 176.870 -0.131 0.000 1.085 285 L CA 2.351 57.167 54.840 -0.039 0.000 0.755 285 L CB -1.609 40.477 42.059 0.044 0.000 0.904 285 L HN 0.410 nan 8.230 nan 0.000 0.435 286 I N -0.840 119.662 120.570 -0.112 0.000 2.252 286 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 286 I C 2.590 178.624 176.117 -0.138 0.000 1.102 286 I CA 1.169 62.400 61.300 -0.115 0.000 1.385 286 I CB -0.215 37.720 38.000 -0.110 0.000 1.064 286 I HN 0.414 nan 8.210 nan 0.000 0.414 287 L N 0.033 121.150 121.223 -0.176 0.000 2.083 287 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 287 L C 2.595 179.324 176.870 -0.235 0.000 1.083 287 L CA 1.419 56.149 54.840 -0.184 0.000 0.752 287 L CB -0.891 41.055 42.059 -0.189 0.000 0.899 287 L HN 0.263 nan 8.230 nan 0.000 0.433 288 T N -0.969 113.362 114.554 -0.372 0.000 2.737 288 T HA -0.235 4.115 4.350 -0.000 0.000 0.265 288 T C 1.777 176.398 174.700 -0.131 0.000 1.038 288 T CA 1.522 63.450 62.100 -0.287 0.000 1.144 288 T CB -0.104 68.553 68.868 -0.353 0.000 0.866 288 T HN 0.375 nan 8.240 nan 0.000 0.434 289 E N 0.549 120.677 120.200 -0.120 0.000 2.118 289 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 289 E C 2.131 178.691 176.600 -0.067 0.000 0.992 289 E CA 1.179 57.533 56.400 -0.077 0.000 0.804 289 E CB -0.168 29.489 29.700 -0.072 0.000 0.741 289 E HN 0.486 nan 8.360 nan 0.000 0.458 290 M N -0.007 119.546 119.600 -0.077 0.000 2.132 290 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 290 M C 2.424 178.701 176.300 -0.038 0.000 1.065 290 M CA 1.407 56.668 55.300 -0.065 0.000 1.122 290 M CB -0.042 32.505 32.600 -0.088 0.000 1.365 290 M HN 0.209 nan 8.290 nan 0.000 0.411 291 A N -0.169 122.630 122.820 -0.036 0.000 1.930 291 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 291 A C 2.195 179.759 177.584 -0.034 0.000 1.175 291 A CA 2.059 54.099 52.037 0.005 0.000 0.627 291 A CB -1.081 17.959 19.000 0.067 0.000 0.815 291 A HN 0.426 nan 8.150 nan 0.000 0.443 292 T N 0.471 114.988 114.554 -0.062 0.000 2.746 292 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 292 T C 2.023 176.681 174.700 -0.070 0.000 1.039 292 T CA 1.339 63.386 62.100 -0.088 0.000 1.142 292 T CB -0.424 68.405 68.868 -0.064 0.000 0.866 292 T HN 0.646 nan 8.240 nan 0.000 0.444 293 N N 0.699 119.374 118.700 -0.043 0.000 2.120 293 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 293 N C 1.873 177.366 175.510 -0.029 0.000 1.024 293 N CA 1.572 54.599 53.050 -0.038 0.000 0.852 293 N CB -0.305 38.164 38.487 -0.030 0.000 1.003 293 N HN 0.452 nan 8.380 nan 0.000 0.424 294 H N 0.150 119.158 119.070 -0.103 0.000 2.457 294 H HA 0.069 4.625 4.556 -0.000 0.000 0.294 294 H C 2.013 177.277 175.328 -0.106 0.000 1.064 294 H CA 1.098 57.081 56.048 -0.108 0.000 1.330 294 H CB 0.014 29.716 29.762 -0.100 0.000 1.395 294 H HN -0.006 nan 8.280 nan 0.000 0.541 295 V N 0.291 120.144 119.914 -0.102 0.000 2.490 295 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 295 V C 2.256 178.244 176.094 -0.177 0.000 1.061 295 V CA 2.017 64.218 62.300 -0.166 0.000 1.064 295 V CB -0.429 31.271 31.823 -0.204 0.000 0.670 295 V HN 0.523 nan 8.190 nan 0.000 0.461 296 Q N -0.630 119.079 119.800 -0.152 0.000 2.016 296 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 296 Q C 2.372 178.278 176.000 -0.157 0.000 0.978 296 Q CA 1.862 57.587 55.803 -0.130 0.000 0.833 296 Q CB -0.263 28.417 28.738 -0.097 0.000 0.895 296 Q HN 0.524 nan 8.270 nan 0.000 0.427 297 V N 1.145 120.927 119.914 -0.220 0.000 2.490 297 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 297 V C 2.178 178.120 176.094 -0.253 0.000 1.061 297 V CA 1.385 63.537 62.300 -0.246 0.000 1.064 297 V CB -0.460 31.165 31.823 -0.329 0.000 0.670 297 V HN 0.370 nan 8.190 nan 0.000 0.461 298 L N -0.639 120.373 121.223 -0.352 0.000 2.046 298 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 298 L C 2.433 179.245 176.870 -0.096 0.000 1.077 298 L CA 1.261 55.973 54.840 -0.213 0.000 0.747 298 L CB -0.399 41.532 42.059 -0.213 0.000 0.896 298 L HN 0.216 nan 8.230 nan 0.000 0.432 299 V N -0.513 119.326 119.914 -0.123 0.000 2.307 299 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 299 V C 2.326 178.352 176.094 -0.114 0.000 1.045 299 V CA 1.739 63.966 62.300 -0.121 0.000 1.024 299 V CB -0.404 31.364 31.823 -0.092 0.000 0.651 299 V HN 0.426 nan 8.190 nan 0.000 0.449 300 E N -0.645 119.508 120.200 -0.078 0.000 2.085 300 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 300 E C 2.012 178.595 176.600 -0.028 0.000 0.994 300 E CA 1.820 58.188 56.400 -0.052 0.000 0.801 300 E CB -0.206 29.470 29.700 -0.040 0.000 0.743 300 E HN 0.594 nan 8.360 nan 0.000 0.453 301 F N 1.139 120.993 119.950 -0.160 0.000 2.084 301 F HA -0.192 4.335 4.527 -0.000 0.000 0.296 301 F C 2.346 178.047 175.800 -0.166 0.000 1.111 301 F CA 1.788 59.707 58.000 -0.134 0.000 1.224 301 F CB -0.694 38.229 39.000 -0.129 0.000 0.991 301 F HN -0.099 nan 8.300 nan 0.000 0.471 302 T N 0.617 115.002 114.554 -0.283 0.000 2.684 302 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 302 T C 2.229 176.510 174.700 -0.699 0.000 1.036 302 T CA 2.585 64.320 62.100 -0.609 0.000 1.148 302 T CB -0.793 67.663 68.868 -0.685 0.000 0.863 302 T HN 0.401 nan 8.240 nan 0.000 0.436 303 K N 1.817 121.942 120.400 -0.457 0.000 2.074 303 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 303 K C 1.998 178.507 176.600 -0.151 0.000 1.048 303 K CA 1.900 58.053 56.287 -0.223 0.000 0.926 303 K CB -0.871 31.572 32.500 -0.095 0.000 0.713 303 K HN 0.481 nan 8.250 nan 0.000 0.444 304 K N -0.205 120.069 120.400 -0.210 0.000 2.525 304 K HA 0.198 4.518 4.320 -0.000 0.000 0.192 304 K C 0.143 176.616 176.600 -0.211 0.000 1.029 304 K CA -0.215 55.971 56.287 -0.168 0.000 1.029 304 K CB -0.289 32.122 32.500 -0.149 0.000 0.814 304 K HN 0.325 nan 8.250 nan 0.000 0.503 305 L N 2.719 123.760 121.223 -0.302 0.000 2.455 305 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 305 L C -2.145 174.695 176.870 -0.050 0.000 1.174 305 L CA -1.979 52.718 54.840 -0.239 0.000 0.869 305 L CB 0.147 42.039 42.059 -0.279 0.000 1.130 305 L HN -0.215 nan 8.230 nan 0.000 0.474 306 P HA -0.017 nan 4.420 nan 0.000 0.256 306 P C 0.729 178.050 177.300 0.036 0.000 1.189 306 P CA 0.876 63.980 63.100 0.007 0.000 0.808 306 P CB 0.393 32.096 31.700 0.005 0.000 0.793 307 G N 2.724 111.548 108.800 0.040 0.000 2.175 307 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.244 307 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.244 307 G C 0.746 175.664 174.900 0.030 0.000 0.982 307 G CA 0.034 45.151 45.100 0.029 0.000 0.641 307 G HN 0.465 nan 8.290 nan 0.000 0.527 308 F N 1.347 121.260 119.950 -0.063 0.000 2.075 308 F HA 0.125 4.652 4.527 -0.000 0.000 0.297 308 F C 1.984 177.729 175.800 -0.092 0.000 1.113 308 F CA 2.200 60.155 58.000 -0.075 0.000 1.218 308 F CB 0.010 38.955 39.000 -0.091 0.000 0.984 308 F HN 0.290 nan 8.300 nan 0.000 0.472 309 Q N 0.499 120.337 119.800 0.063 0.000 2.815 309 Q HA 0.297 4.637 4.340 -0.000 0.000 0.235 309 Q C 0.469 176.419 176.000 -0.083 0.000 1.354 309 Q CA 0.867 56.640 55.803 -0.051 0.000 0.953 309 Q CB -0.363 28.389 28.738 0.023 0.000 1.613 309 Q HN 0.690 nan 8.270 nan 0.000 0.572 310 T N -0.834 113.628 114.554 -0.154 0.000 3.356 310 T HA 0.124 4.474 4.350 -0.000 0.000 0.268 310 T C 0.355 174.987 174.700 -0.113 0.000 0.851 310 T CA -0.341 61.708 62.100 -0.085 0.000 0.801 310 T CB -0.185 68.651 68.868 -0.052 0.000 1.240 310 T HN 0.245 nan 8.240 nan 0.000 0.747 311 L N 2.542 123.627 121.223 -0.229 0.000 2.453 311 L HA 0.453 4.793 4.340 -0.000 0.000 0.261 311 L C 0.447 177.217 176.870 -0.167 0.000 1.179 311 L CA -0.819 53.885 54.840 -0.226 0.000 0.813 311 L CB 0.588 42.421 42.059 -0.377 0.000 1.110 311 L HN 0.360 nan 8.230 nan 0.000 0.466 312 D N -0.129 120.224 120.400 -0.079 0.000 2.533 312 D HA -0.103 4.537 4.640 -0.000 0.000 0.236 312 D C 1.294 177.600 176.300 0.011 0.000 1.137 312 D CA 0.520 54.530 54.000 0.017 0.000 0.867 312 D CB 0.535 41.338 40.800 0.006 0.000 1.170 312 D HN 0.409 nan 8.370 nan 0.000 0.474 313 H N 2.529 121.556 119.070 -0.073 0.000 2.489 313 H HA -0.103 4.453 4.556 -0.000 0.000 0.293 313 H C 1.659 176.968 175.328 -0.031 0.000 1.066 313 H CA 1.281 57.296 56.048 -0.055 0.000 1.305 313 H CB 0.292 30.037 29.762 -0.027 0.000 1.386 313 H HN 0.707 nan 8.280 nan 0.000 0.551 314 E N 1.381 121.636 120.200 0.093 0.000 2.299 314 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 314 E C 1.503 178.129 176.600 0.042 0.000 0.998 314 E CA 0.870 57.304 56.400 0.057 0.000 0.851 314 E CB -0.035 29.688 29.700 0.039 0.000 0.795 314 E HN 0.414 nan 8.360 nan 0.000 0.492 315 D N -0.008 120.396 120.400 0.007 0.000 2.213 315 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 315 D C 2.099 178.380 176.300 -0.031 0.000 0.961 315 D CA 0.806 54.799 54.000 -0.012 0.000 0.853 315 D CB -0.024 40.742 40.800 -0.057 0.000 0.967 315 D HN 0.528 nan 8.370 nan 0.000 0.496 316 Q N -0.120 119.620 119.800 -0.099 0.000 2.079 316 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 316 Q C 2.000 178.102 176.000 0.170 0.000 0.974 316 Q CA 0.739 56.517 55.803 -0.043 0.000 0.840 316 Q CB 0.059 28.709 28.738 -0.146 0.000 0.898 316 Q HN 0.221 nan 8.270 nan 0.000 0.430 317 I N 0.803 121.437 120.570 0.107 0.000 2.226 317 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 317 I C 2.217 178.408 176.117 0.123 0.000 1.100 317 I CA 1.310 62.676 61.300 0.111 0.000 1.374 317 I CB -0.583 37.467 38.000 0.083 0.000 1.057 317 I HN 0.126 nan 8.210 nan 0.000 0.413 318 A N -0.134 122.760 122.820 0.123 0.000 1.933 318 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 318 A C 2.302 179.966 177.584 0.134 0.000 1.175 318 A CA 1.445 53.567 52.037 0.142 0.000 0.628 318 A CB -0.826 18.261 19.000 0.145 0.000 0.814 318 A HN 0.420 nan 8.150 nan 0.000 0.444 319 L N -0.986 120.328 121.223 0.151 0.000 2.109 319 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 319 L C 2.504 179.472 176.870 0.163 0.000 1.086 319 L CA 0.706 55.652 54.840 0.177 0.000 0.760 319 L CB -0.420 41.805 42.059 0.277 0.000 0.910 319 L HN 0.359 nan 8.230 nan 0.000 0.437 320 L N -0.474 120.847 121.223 0.164 0.000 2.072 320 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 320 L C 2.656 179.578 176.870 0.087 0.000 1.079 320 L CA 1.187 56.085 54.840 0.097 0.000 0.752 320 L CB -0.352 41.752 42.059 0.075 0.000 0.906 320 L HN 0.194 nan 8.230 nan 0.000 0.436 321 K N -0.190 120.274 120.400 0.107 0.000 2.148 321 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 321 K C 1.924 178.626 176.600 0.171 0.000 1.050 321 K CA 1.265 57.631 56.287 0.132 0.000 0.942 321 K CB -0.182 32.404 32.500 0.144 0.000 0.724 321 K HN 0.367 nan 8.250 nan 0.000 0.446 322 G N 0.492 109.373 108.800 0.135 0.000 2.683 322 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.213 322 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.213 322 G C 1.368 176.331 174.900 0.104 0.000 1.142 322 G CA 0.599 45.763 45.100 0.108 0.000 0.793 322 G HN 0.360 nan 8.290 nan 0.000 0.534 323 S N -0.312 115.460 115.700 0.119 0.000 2.512 323 S HA 0.485 4.955 4.470 -0.000 0.000 0.216 323 S C 2.374 177.062 174.600 0.147 0.000 1.006 323 S CA 0.951 59.221 58.200 0.117 0.000 0.915 323 S CB 0.372 63.639 63.200 0.112 0.000 0.824 323 S HN 0.378 nan 8.310 nan 0.000 0.497 324 A N 2.330 125.255 122.820 0.174 0.000 1.896 324 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 324 A C 2.282 180.034 177.584 0.279 0.000 1.206 324 A CA 2.308 54.469 52.037 0.208 0.000 0.647 324 A CB -1.372 17.740 19.000 0.187 0.000 0.828 324 A HN 0.461 nan 8.150 nan 0.000 0.455 325 V N -0.329 119.752 119.914 0.278 0.000 2.358 325 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 325 V C 2.419 178.637 176.094 0.207 0.000 1.047 325 V CA 2.318 64.693 62.300 0.126 0.000 1.035 325 V CB -0.851 30.843 31.823 -0.215 0.000 0.658 325 V HN 0.656 nan 8.190 nan 0.000 0.452 326 E N 0.275 120.563 120.200 0.146 0.000 2.072 326 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 326 E C 2.325 179.049 176.600 0.208 0.000 0.985 326 E CA 1.240 57.723 56.400 0.137 0.000 0.801 326 E CB -0.352 29.385 29.700 0.062 0.000 0.750 326 E HN 0.586 nan 8.360 nan 0.000 0.452 327 A N 0.833 123.772 122.820 0.198 0.000 1.972 327 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 327 A C 2.100 179.817 177.584 0.220 0.000 1.169 327 A CA 1.317 53.484 52.037 0.217 0.000 0.635 327 A CB -0.400 18.723 19.000 0.204 0.000 0.810 327 A HN 0.163 nan 8.150 nan 0.000 0.446 328 M N -2.400 117.318 119.600 0.197 0.000 2.319 328 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 328 M C 1.775 178.089 176.300 0.023 0.000 1.068 328 M CA 1.142 56.475 55.300 0.054 0.000 1.118 328 M CB -0.214 32.431 32.600 0.075 0.000 1.395 328 M HN 0.467 nan 8.290 nan 0.000 0.435 329 F N 0.279 120.246 119.950 0.029 0.000 2.206 329 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 329 F C 2.017 177.992 175.800 0.291 0.000 1.090 329 F CA 1.191 59.237 58.000 0.076 0.000 1.323 329 F CB -0.154 38.739 39.000 -0.179 0.000 1.028 329 F HN -0.007 nan 8.300 nan 0.000 0.492 330 L N -0.669 120.812 121.223 0.431 0.000 2.056 330 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 330 L C 2.632 179.637 176.870 0.225 0.000 1.078 330 L CA 1.050 56.137 54.840 0.412 0.000 0.749 330 L CB -0.366 41.908 42.059 0.359 0.000 0.901 330 L HN -0.007 nan 8.230 nan 0.000 0.433 331 R N 0.497 121.043 120.500 0.077 0.000 2.075 331 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 331 R C 2.488 178.656 176.300 -0.219 0.000 1.126 331 R CA 2.043 58.070 56.100 -0.122 0.000 0.963 331 R CB -0.736 29.380 30.300 -0.307 0.000 0.858 331 R HN 0.488 nan 8.270 nan 0.000 0.435 332 S N -0.160 115.434 115.700 -0.177 0.000 2.355 332 S HA -0.040 4.430 4.470 -0.000 0.000 0.222 332 S C 2.227 176.660 174.600 -0.279 0.000 1.031 332 S CA 0.905 58.923 58.200 -0.304 0.000 0.993 332 S CB -0.748 62.343 63.200 -0.181 0.000 0.859 332 S HN 0.376 nan 8.310 nan 0.000 0.453 333 A N 1.884 124.789 122.820 0.143 0.000 1.908 333 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 333 A C 2.201 179.791 177.584 0.009 0.000 1.181 333 A CA 1.771 53.955 52.037 0.245 0.000 0.627 333 A CB -0.931 18.397 19.000 0.546 0.000 0.818 333 A HN 0.702 nan 8.150 nan 0.000 0.445 334 E N -0.434 119.645 120.200 -0.202 0.000 2.077 334 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 334 E C 1.845 178.225 176.600 -0.367 0.000 0.989 334 E CA 1.239 57.278 56.400 -0.602 0.000 0.800 334 E CB -0.131 29.011 29.700 -0.930 0.000 0.746 334 E HN 0.497 nan 8.360 nan 0.000 0.452 335 I N 0.552 120.893 120.570 -0.383 0.000 2.127 335 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 335 I C 2.153 178.055 176.117 -0.358 0.000 1.075 335 I CA 1.388 62.433 61.300 -0.426 0.000 1.334 335 I CB -1.235 36.397 38.000 -0.613 0.000 1.040 335 I HN 0.171 nan 8.210 nan 0.000 0.405 336 F N 1.316 121.125 119.950 -0.235 0.000 2.146 336 F HA -0.139 4.388 4.527 0.000 0.000 0.298 336 F C 2.395 178.130 175.800 -0.108 0.000 1.096 336 F CA 1.299 59.185 58.000 -0.189 0.000 1.275 336 F CB -1.322 37.494 39.000 -0.307 0.000 1.008 336 F HN 0.227 nan 8.300 nan 0.000 0.480 337 N N -0.029 118.731 118.700 0.100 0.000 2.120 337 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 337 N C 1.748 177.289 175.510 0.051 0.000 1.024 337 N CA 1.433 54.538 53.050 0.092 0.000 0.852 337 N CB -0.281 38.294 38.487 0.146 0.000 1.003 337 N HN 0.310 nan 8.380 nan 0.000 0.424 338 K N 1.052 121.445 120.400 -0.012 0.000 2.469 338 K HA 0.253 4.573 4.320 -0.000 0.000 0.201 338 K C 0.761 177.339 176.600 -0.035 0.000 1.028 338 K CA 0.715 56.990 56.287 -0.020 0.000 1.170 338 K CB -0.988 31.479 32.500 -0.055 0.000 0.874 338 K HN 0.336 nan 8.250 nan 0.000 0.507 339 K N -1.084 119.302 120.400 -0.023 0.000 3.213 339 K HA 0.025 4.345 4.320 -0.000 0.000 0.266 339 K C 0.658 177.213 176.600 -0.075 0.000 0.911 339 K CA 1.261 57.533 56.287 -0.025 0.000 0.684 339 K CB -3.178 29.323 32.500 0.001 0.000 1.402 339 K HN 1.910 nan 8.250 nan 0.000 0.465 340 L N -0.176 120.974 121.223 -0.122 0.000 2.559 340 L HA 0.372 4.712 4.340 -0.000 0.000 0.274 340 L C 0.714 177.468 176.870 -0.194 0.000 1.205 340 L CA -0.380 54.369 54.840 -0.152 0.000 0.907 340 L CB -0.445 41.502 42.059 -0.187 0.000 1.153 340 L HN 0.518 nan 8.230 nan 0.000 0.490 341 P HA -0.188 nan 4.420 nan 0.000 0.214 341 P C 1.466 178.492 177.300 -0.457 0.000 1.163 341 P CA 2.236 65.193 63.100 -0.238 0.000 0.889 341 P CB 0.232 31.845 31.700 -0.145 0.000 0.790 342 S N -0.705 114.789 115.700 -0.343 0.000 2.660 342 S HA 0.178 4.648 4.470 -0.000 0.000 0.228 342 S C 1.920 176.308 174.600 -0.353 0.000 0.966 342 S CA 0.855 58.855 58.200 -0.334 0.000 0.940 342 S CB -1.167 61.947 63.200 -0.144 0.000 0.773 342 S HN 0.317 nan 8.310 nan 0.000 0.535 343 G N -0.476 108.073 108.800 -0.418 0.000 2.833 343 G HA2 0.308 4.268 3.960 -0.000 0.000 0.210 343 G HA3 0.308 4.268 3.960 -0.000 0.000 0.210 343 G C 0.339 175.143 174.900 -0.159 0.000 1.139 343 G CA 0.005 44.940 45.100 -0.274 0.000 0.771 343 G HN 0.649 nan 8.290 nan 0.000 0.535 344 H N 0.866 119.907 119.070 -0.049 0.000 2.445 344 H HA -0.193 4.363 4.556 -0.000 0.000 0.322 344 H C 1.962 177.322 175.328 0.053 0.000 1.053 344 H CA 0.225 56.279 56.048 0.011 0.000 1.109 344 H CB -2.000 27.782 29.762 0.033 0.000 1.546 344 H HN 0.301 nan 8.280 nan 0.000 0.397 345 S N 0.152 115.908 115.700 0.093 0.000 2.412 345 S HA -0.339 4.131 4.470 -0.000 0.000 0.246 345 S C 1.916 176.711 174.600 0.325 0.000 1.073 345 S CA 1.820 60.166 58.200 0.242 0.000 1.186 345 S CB -0.118 63.234 63.200 0.254 0.000 1.084 345 S HN 0.657 nan 8.310 nan 0.000 0.434 346 D N 1.340 121.859 120.400 0.198 0.000 2.133 346 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 346 D C 1.950 178.344 176.300 0.157 0.000 0.997 346 D CA 0.994 55.078 54.000 0.139 0.000 0.840 346 D CB -0.440 40.405 40.800 0.076 0.000 0.947 346 D HN 0.357 nan 8.370 nan 0.000 0.452 347 L N -0.020 121.324 121.223 0.202 0.000 2.109 347 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 347 L C 2.371 179.434 176.870 0.321 0.000 1.086 347 L CA 0.168 55.174 54.840 0.277 0.000 0.760 347 L CB -0.247 42.012 42.059 0.334 0.000 0.910 347 L HN 0.046 nan 8.230 nan 0.000 0.437 348 L N 0.349 121.743 121.223 0.285 0.000 2.046 348 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 348 L C 2.437 179.528 176.870 0.369 0.000 1.077 348 L CA 1.814 56.815 54.840 0.269 0.000 0.747 348 L CB -0.592 41.573 42.059 0.177 0.000 0.896 348 L HN 0.267 nan 8.230 nan 0.000 0.432 349 E N -0.981 119.475 120.200 0.427 0.000 2.153 349 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 349 E C 1.892 178.602 176.600 0.182 0.000 0.988 349 E CA 0.935 57.526 56.400 0.318 0.000 0.811 349 E CB 0.079 29.828 29.700 0.080 0.000 0.746 349 E HN 0.503 nan 8.360 nan 0.000 0.466 350 E N 0.673 120.981 120.200 0.179 0.000 2.038 350 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 350 E C 2.173 178.911 176.600 0.229 0.000 1.000 350 E CA 1.042 57.539 56.400 0.162 0.000 0.803 350 E CB -0.229 29.583 29.700 0.186 0.000 0.750 350 E HN 0.307 nan 8.360 nan 0.000 0.448 351 R N 0.178 120.847 120.500 0.281 0.000 2.105 351 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 351 R C 2.524 178.955 176.300 0.219 0.000 1.135 351 R CA 1.071 57.305 56.100 0.224 0.000 0.967 351 R CB -0.320 30.065 30.300 0.141 0.000 0.861 351 R HN 0.226 nan 8.270 nan 0.000 0.442 352 I N 0.261 120.989 120.570 0.265 0.000 2.406 352 I HA -0.161 4.009 4.170 -0.000 0.000 0.249 352 I C 2.157 178.454 176.117 0.301 0.000 1.122 352 I CA 0.723 62.212 61.300 0.315 0.000 1.431 352 I CB -0.137 38.126 38.000 0.438 0.000 1.087 352 I HN 0.040 nan 8.210 nan 0.000 0.424 353 R N 0.808 121.440 120.500 0.219 0.000 2.237 353 R HA -0.038 4.302 4.340 -0.000 0.000 0.219 353 R C 0.678 177.060 176.300 0.136 0.000 1.080 353 R CA 0.664 56.837 56.100 0.122 0.000 0.995 353 R CB -0.856 29.442 30.300 -0.003 0.000 0.875 353 R HN 0.449 nan 8.270 nan 0.000 0.462 354 N N 0.372 119.175 118.700 0.172 0.000 2.750 354 N HA 0.034 4.774 4.740 -0.000 0.000 0.253 354 N C -0.523 175.115 175.510 0.214 0.000 1.408 354 N CA 0.007 53.158 53.050 0.169 0.000 0.780 354 N CB 0.703 39.279 38.487 0.148 0.000 1.191 354 N HN -0.031 nan 8.380 nan 0.000 0.511 355 S N -0.280 115.582 115.700 0.270 0.000 2.911 355 S HA 0.311 4.781 4.470 -0.000 0.000 0.261 355 S C 1.008 175.896 174.600 0.479 0.000 1.021 355 S CA 0.192 58.609 58.200 0.363 0.000 1.222 355 S CB 0.832 64.263 63.200 0.386 0.000 1.171 355 S HN 0.529 nan 8.310 nan 0.000 0.669 356 G N 1.827 110.834 108.800 0.345 0.000 2.144 356 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 356 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 356 G C -0.136 174.833 174.900 0.116 0.000 0.988 356 G CA -0.178 45.093 45.100 0.285 0.000 0.659 356 G HN 0.581 nan 8.290 nan 0.000 0.522 357 I N 1.800 122.465 120.570 0.157 0.000 2.371 357 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 357 I C 1.194 177.318 176.117 0.011 0.000 1.028 357 I CA -0.382 60.930 61.300 0.021 0.000 1.345 357 I CB 1.508 39.613 38.000 0.176 0.000 1.407 357 I HN 0.154 nan 8.210 nan 0.000 0.501 358 S N 4.096 119.757 115.700 -0.066 0.000 2.560 358 S HA -0.049 4.421 4.470 -0.000 0.000 0.284 358 S C 1.183 175.725 174.600 -0.096 0.000 1.327 358 S CA -0.290 57.822 58.200 -0.147 0.000 1.055 358 S CB 0.408 63.384 63.200 -0.374 0.000 0.868 358 S HN 0.632 nan 8.310 nan 0.000 0.506 359 D N 2.270 122.620 120.400 -0.085 0.000 2.178 359 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 359 D C 1.404 177.678 176.300 -0.043 0.000 0.980 359 D CA 0.945 54.929 54.000 -0.026 0.000 0.842 359 D CB 0.170 40.953 40.800 -0.028 0.000 0.948 359 D HN 0.640 nan 8.370 nan 0.000 0.472 360 E N -0.163 119.918 120.200 -0.197 0.000 2.267 360 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 360 E C 1.673 178.254 176.600 -0.032 0.000 0.998 360 E CA 0.793 57.059 56.400 -0.224 0.000 0.830 360 E CB -0.256 29.160 29.700 -0.473 0.000 0.751 360 E HN 0.651 nan 8.360 nan 0.000 0.491 361 Y N -0.884 119.452 120.300 0.060 0.000 2.500 361 Y HA 0.088 4.638 4.550 -0.000 0.000 0.284 361 Y C 2.330 178.329 175.900 0.165 0.000 1.118 361 Y CA -0.522 57.642 58.100 0.106 0.000 1.241 361 Y CB 0.329 38.819 38.460 0.048 0.000 1.171 361 Y HN -0.064 nan 8.280 nan 0.000 0.540 362 I N 0.391 121.150 120.570 0.314 0.000 2.226 362 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 362 I C 2.070 178.429 176.117 0.404 0.000 1.100 362 I CA 1.576 63.095 61.300 0.364 0.000 1.374 362 I CB -1.147 37.033 38.000 0.300 0.000 1.057 362 I HN 0.248 nan 8.210 nan 0.000 0.413 363 T N 1.954 116.672 114.554 0.273 0.000 2.622 363 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 363 T C -0.246 174.615 174.700 0.269 0.000 1.047 363 T CA 1.779 64.021 62.100 0.237 0.000 1.159 363 T CB -1.466 67.489 68.868 0.145 0.000 0.863 363 T HN 0.231 nan 8.240 nan 0.000 0.422 364 P HA -0.027 nan 4.420 nan 0.000 0.216 364 P C 1.724 179.272 177.300 0.412 0.000 1.150 364 P CA 0.940 64.238 63.100 0.330 0.000 0.837 364 P CB -0.144 31.765 31.700 0.348 0.000 0.786 365 M N -1.994 117.763 119.600 0.262 0.000 2.067 365 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 365 M C 1.571 177.626 176.300 -0.409 0.000 1.069 365 M CA 2.091 57.282 55.300 -0.180 0.000 1.117 365 M CB -0.415 32.052 32.600 -0.222 0.000 1.334 365 M HN -0.163 nan 8.290 nan 0.000 0.407 366 F N -0.753 119.237 119.950 0.067 0.000 2.367 366 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 366 F C 2.867 178.757 175.800 0.150 0.000 1.094 366 F CA 1.246 59.337 58.000 0.152 0.000 1.409 366 F CB -0.621 38.451 39.000 0.120 0.000 1.064 366 F HN 0.222 nan 8.300 nan 0.000 0.528 367 S N -0.101 115.761 115.700 0.270 0.000 2.383 367 S HA -0.228 4.242 4.470 -0.000 0.000 0.227 367 S C 2.076 176.799 174.600 0.204 0.000 1.026 367 S CA 1.104 59.432 58.200 0.214 0.000 0.981 367 S CB -0.598 62.719 63.200 0.195 0.000 0.818 367 S HN 0.388 nan 8.310 nan 0.000 0.472 368 F N 1.256 121.253 119.950 0.078 0.000 2.146 368 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 368 F C 1.742 177.603 175.800 0.102 0.000 1.096 368 F CA 1.389 59.433 58.000 0.073 0.000 1.275 368 F CB -0.771 38.264 39.000 0.060 0.000 1.008 368 F HN 0.223 nan 8.300 nan 0.000 0.480 369 Y N 1.325 121.613 120.300 -0.019 0.000 2.165 369 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 369 Y C 2.774 178.616 175.900 -0.098 0.000 1.155 369 Y CA 1.948 59.974 58.100 -0.124 0.000 1.164 369 Y CB -1.582 36.822 38.460 -0.093 0.000 0.978 369 Y HN 0.173 nan 8.280 nan 0.000 0.513 370 K N 0.389 120.879 120.400 0.150 0.000 1.984 370 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 370 K C 2.454 179.073 176.600 0.033 0.000 1.046 370 K CA 1.887 58.232 56.287 0.095 0.000 0.934 370 K CB -1.592 30.974 32.500 0.110 0.000 0.717 370 K HN 0.456 nan 8.250 nan 0.000 0.438 371 S N 0.514 116.219 115.700 0.009 0.000 2.370 371 S HA -0.157 4.312 4.470 -0.000 0.000 0.226 371 S C 2.123 176.689 174.600 -0.058 0.000 1.033 371 S CA 1.555 59.748 58.200 -0.011 0.000 1.011 371 S CB -0.444 62.760 63.200 0.007 0.000 0.852 371 S HN 0.523 nan 8.310 nan 0.000 0.457 372 I N 1.635 122.105 120.570 -0.165 0.000 2.439 372 I HA 0.050 4.220 4.170 -0.000 0.000 0.251 372 I C 2.406 178.499 176.117 -0.040 0.000 1.139 372 I CA 1.125 62.323 61.300 -0.170 0.000 1.438 372 I CB -0.790 36.975 38.000 -0.392 0.000 1.085 372 I HN 0.476 nan 8.210 nan 0.000 0.427 373 G N 0.307 109.111 108.800 0.007 0.000 2.422 373 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 373 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 373 G C 1.277 176.209 174.900 0.053 0.000 1.146 373 G CA 0.487 45.628 45.100 0.070 0.000 0.769 373 G HN 0.529 nan 8.290 nan 0.000 0.547 374 E N -0.105 120.115 120.200 0.033 0.000 2.505 374 E HA 0.143 4.493 4.350 -0.000 0.000 0.197 374 E C 1.704 178.325 176.600 0.036 0.000 1.111 374 E CA -0.221 56.199 56.400 0.033 0.000 0.887 374 E CB 0.016 29.733 29.700 0.028 0.000 0.913 374 E HN 0.390 nan 8.360 nan 0.000 0.517 375 L N 0.046 121.289 121.223 0.033 0.000 2.590 375 L HA 0.060 4.400 4.340 -0.000 0.000 0.227 375 L C 0.891 177.805 176.870 0.074 0.000 1.099 375 L CA 0.182 55.055 54.840 0.055 0.000 0.872 375 L CB 0.070 42.134 42.059 0.008 0.000 1.088 375 L HN 0.080 nan 8.230 nan 0.000 0.479 376 K N 0.897 121.329 120.400 0.053 0.000 3.653 376 K HA -0.248 4.072 4.320 -0.000 0.000 0.275 376 K C -0.049 176.576 176.600 0.043 0.000 0.962 376 K CA 1.359 57.677 56.287 0.053 0.000 0.773 376 K CB -2.826 29.694 32.500 0.034 0.000 1.463 376 K HN 0.352 nan 8.250 nan 0.000 0.450 377 M N 1.741 121.342 119.600 0.001 0.000 2.242 377 M HA 0.237 4.717 4.480 -0.000 0.000 0.344 377 M C 1.380 177.677 176.300 -0.004 0.000 1.140 377 M CA 0.465 55.691 55.300 -0.124 0.000 1.160 377 M CB 1.325 33.546 32.600 -0.632 0.000 1.491 377 M HN 0.753 nan 8.290 nan 0.000 0.459 378 T N -0.806 113.737 114.554 -0.019 0.000 2.922 378 T HA 0.163 4.513 4.350 -0.000 0.000 0.285 378 T C 0.689 175.443 174.700 0.089 0.000 1.005 378 T CA -0.807 61.312 62.100 0.032 0.000 1.061 378 T CB 1.421 70.270 68.868 -0.032 0.000 1.007 378 T HN 0.808 nan 8.240 nan 0.000 0.502 379 Q N 0.471 120.340 119.800 0.115 0.000 2.217 379 Q HA -0.237 4.103 4.340 -0.000 0.000 0.209 379 Q C 1.835 177.816 176.000 -0.033 0.000 0.988 379 Q CA 2.168 58.039 55.803 0.114 0.000 0.878 379 Q CB -0.147 28.629 28.738 0.064 0.000 0.909 379 Q HN 0.887 nan 8.270 nan 0.000 0.424 380 E N -0.134 120.037 120.200 -0.049 0.000 2.152 380 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 380 E C 1.773 178.323 176.600 -0.082 0.000 0.983 380 E CA 1.121 57.472 56.400 -0.082 0.000 0.818 380 E CB 0.018 29.690 29.700 -0.047 0.000 0.758 380 E HN 0.534 nan 8.360 nan 0.000 0.467 381 E N 0.278 120.432 120.200 -0.077 0.000 2.112 381 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 381 E C 1.724 178.231 176.600 -0.156 0.000 0.979 381 E CA 0.719 57.053 56.400 -0.110 0.000 0.814 381 E CB -0.135 29.477 29.700 -0.147 0.000 0.762 381 E HN 0.341 nan 8.360 nan 0.000 0.460 382 Y N 1.230 121.464 120.300 -0.111 0.000 2.114 382 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 382 Y C 2.639 178.373 175.900 -0.276 0.000 1.143 382 Y CA 1.086 59.113 58.100 -0.121 0.000 1.135 382 Y CB -0.260 38.152 38.460 -0.080 0.000 0.980 382 Y HN 0.049 nan 8.280 nan 0.000 0.499 383 A N -0.179 122.358 122.820 -0.471 0.000 1.978 383 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 383 A C 2.141 179.651 177.584 -0.123 0.000 1.170 383 A CA 1.546 53.140 52.037 -0.738 0.000 0.636 383 A CB -0.930 17.507 19.000 -0.939 0.000 0.810 383 A HN 0.508 nan 8.150 nan 0.000 0.448 384 L N -1.099 120.089 121.223 -0.057 0.000 2.209 384 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 384 L C 2.434 179.343 176.870 0.065 0.000 1.094 384 L CA 0.394 55.257 54.840 0.039 0.000 0.790 384 L CB -0.309 41.773 42.059 0.037 0.000 0.932 384 L HN 0.353 nan 8.230 nan 0.000 0.447 385 L N -0.510 120.736 121.223 0.039 0.000 2.141 385 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 385 L C 2.515 179.454 176.870 0.116 0.000 1.094 385 L CA 1.332 56.206 54.840 0.056 0.000 0.763 385 L CB -0.419 41.658 42.059 0.031 0.000 0.908 385 L HN 0.317 nan 8.230 nan 0.000 0.437 386 T N -0.260 114.386 114.554 0.154 0.000 2.701 386 T HA -0.133 4.217 4.350 -0.000 0.000 0.263 386 T C 1.956 176.815 174.700 0.266 0.000 1.040 386 T CA 1.275 63.507 62.100 0.220 0.000 1.147 386 T CB -0.217 68.802 68.868 0.251 0.000 0.865 386 T HN 0.445 nan 8.240 nan 0.000 0.426 387 A N 1.170 124.182 122.820 0.320 0.000 1.908 387 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 387 A C 2.305 179.983 177.584 0.156 0.000 1.181 387 A CA 1.339 53.538 52.037 0.271 0.000 0.627 387 A CB -0.886 18.244 19.000 0.218 0.000 0.818 387 A HN 0.536 nan 8.150 nan 0.000 0.445 388 I N -0.805 119.843 120.570 0.130 0.000 2.286 388 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 388 I C 2.349 178.520 176.117 0.091 0.000 1.115 388 I CA 0.995 62.352 61.300 0.095 0.000 1.392 388 I CB -0.298 37.746 38.000 0.073 0.000 1.065 388 I HN 0.165 nan 8.210 nan 0.000 0.418 389 V N 1.275 121.251 119.914 0.104 0.000 2.358 389 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 389 V C 2.301 178.458 176.094 0.105 0.000 1.047 389 V CA 1.828 64.185 62.300 0.095 0.000 1.035 389 V CB -0.262 31.628 31.823 0.113 0.000 0.658 389 V HN 0.313 nan 8.190 nan 0.000 0.452 390 I N -0.439 120.210 120.570 0.131 0.000 2.226 390 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 390 I C 1.204 177.402 176.117 0.134 0.000 1.100 390 I CA 1.492 62.867 61.300 0.125 0.000 1.374 390 I CB -0.161 37.909 38.000 0.116 0.000 1.057 390 I HN 0.214 nan 8.210 nan 0.000 0.413 391 L N 1.116 122.415 121.223 0.127 0.000 2.934 391 L HA 0.168 4.508 4.340 -0.000 0.000 0.233 391 L C 0.132 177.057 176.870 0.091 0.000 1.358 391 L CA -0.156 54.762 54.840 0.131 0.000 1.233 391 L CB -0.307 41.825 42.059 0.121 0.000 1.594 391 L HN -0.005 nan 8.230 nan 0.000 0.439 392 S N 1.190 116.938 115.700 0.081 0.000 2.411 392 S HA 0.230 4.700 4.470 -0.000 0.000 0.294 392 S C -1.507 173.120 174.600 0.045 0.000 1.115 392 S CA -0.994 57.237 58.200 0.052 0.000 1.071 392 S CB 1.297 64.521 63.200 0.040 0.000 0.967 392 S HN 0.153 nan 8.310 nan 0.000 0.488 393 P HA -0.072 nan 4.420 nan 0.000 0.223 393 P C 0.583 177.891 177.300 0.014 0.000 1.151 393 P CA 0.752 63.867 63.100 0.024 0.000 0.787 393 P CB 0.031 31.743 31.700 0.020 0.000 0.788 394 D N -1.529 118.874 120.400 0.006 0.000 2.370 394 D HA 0.015 4.655 4.640 -0.000 0.000 0.230 394 D C 0.339 176.626 176.300 -0.022 0.000 1.143 394 D CA -0.042 53.952 54.000 -0.009 0.000 0.834 394 D CB -0.109 40.682 40.800 -0.015 0.000 0.944 394 D HN -0.001 nan 8.370 nan 0.000 0.504 395 R N 0.902 121.395 120.500 -0.011 0.000 2.615 395 R HA 0.182 4.522 4.340 -0.000 0.000 0.270 395 R C 0.605 176.863 176.300 -0.069 0.000 1.081 395 R CA -0.387 55.697 56.100 -0.027 0.000 1.154 395 R CB 0.636 30.944 30.300 0.013 0.000 1.063 395 R HN 0.333 nan 8.270 nan 0.000 0.519 396 Q N 0.974 120.679 119.800 -0.158 0.000 2.421 396 Q HA -0.054 4.286 4.340 -0.000 0.000 0.255 396 Q C -0.587 175.254 176.000 -0.264 0.000 1.013 396 Q CA 0.034 55.632 55.803 -0.342 0.000 0.895 396 Q CB 0.317 28.671 28.738 -0.640 0.000 1.271 396 Q HN 0.490 nan 8.270 nan 0.000 0.460 397 Y N -0.236 120.077 120.300 0.021 0.000 4.668 397 Y HA -0.232 4.318 4.550 -0.000 0.000 0.234 397 Y C -0.390 175.521 175.900 0.018 0.000 1.056 397 Y CA -0.108 58.004 58.100 0.021 0.000 2.025 397 Y CB -1.982 36.494 38.460 0.027 0.000 1.613 397 Y HN 0.452 nan 8.280 nan 0.000 0.653 398 I N 1.190 121.833 120.570 0.122 0.000 2.441 398 I HA 0.049 4.219 4.170 -0.000 0.000 0.287 398 I C 1.415 177.570 176.117 0.063 0.000 1.049 398 I CA -0.133 61.213 61.300 0.076 0.000 1.381 398 I CB 1.540 39.565 38.000 0.041 0.000 1.409 398 I HN 0.231 nan 8.210 nan 0.000 0.523 399 K N 2.904 123.333 120.400 0.048 0.000 2.020 399 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 399 K C 0.268 176.880 176.600 0.020 0.000 1.038 399 K CA 0.765 57.073 56.287 0.034 0.000 0.947 399 K CB 0.090 32.605 32.500 0.025 0.000 0.744 399 K HN 0.440 nan 8.250 nan 0.000 0.442 400 D N 0.614 121.019 120.400 0.009 0.000 2.524 400 D HA 0.132 4.772 4.640 -0.000 0.000 0.222 400 D C 0.790 177.090 176.300 0.000 0.000 1.142 400 D CA -0.026 53.975 54.000 0.001 0.000 0.973 400 D CB 0.709 41.504 40.800 -0.008 0.000 1.025 400 D HN 0.151 nan 8.370 nan 0.000 0.519 401 R N 1.878 122.382 120.500 0.007 0.000 2.189 401 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 401 R C 1.913 178.217 176.300 0.006 0.000 1.092 401 R CA 1.813 57.917 56.100 0.008 0.000 0.989 401 R CB -1.337 28.969 30.300 0.010 0.000 0.876 401 R HN 0.527 nan 8.270 nan 0.000 0.457 402 E N 0.065 120.267 120.200 0.004 0.000 2.158 402 E HA 0.292 4.642 4.350 -0.000 0.000 0.191 402 E C 2.409 179.010 176.600 0.001 0.000 0.982 402 E CA 1.074 57.476 56.400 0.004 0.000 0.823 402 E CB -0.567 29.135 29.700 0.003 0.000 0.766 402 E HN 0.817 nan 8.360 nan 0.000 0.468 403 A N 0.307 123.124 122.820 -0.006 0.000 2.014 403 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 403 A C 2.596 180.173 177.584 -0.012 0.000 1.163 403 A CA 1.473 53.502 52.037 -0.014 0.000 0.652 403 A CB -0.183 18.800 19.000 -0.028 0.000 0.808 403 A HN 0.398 nan 8.150 nan 0.000 0.449 404 V N -0.134 119.777 119.914 -0.005 0.000 2.407 404 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 404 V C 3.042 179.151 176.094 0.025 0.000 1.041 404 V CA 2.181 64.487 62.300 0.011 0.000 1.040 404 V CB -1.190 30.645 31.823 0.019 0.000 0.671 404 V HN 0.730 nan 8.190 nan 0.000 0.455 405 E N 0.867 121.080 120.200 0.021 0.000 2.118 405 E HA -0.323 4.027 4.350 -0.000 0.000 0.195 405 E C 2.273 178.888 176.600 0.026 0.000 0.992 405 E CA 2.297 58.712 56.400 0.025 0.000 0.804 405 E CB -0.924 28.788 29.700 0.020 0.000 0.741 405 E HN 0.725 nan 8.360 nan 0.000 0.458 406 K N 0.285 120.696 120.400 0.018 0.000 2.211 406 K HA 0.229 4.549 4.320 -0.000 0.000 0.203 406 K C 2.254 178.868 176.600 0.022 0.000 1.050 406 K CA 1.300 57.597 56.287 0.017 0.000 0.945 406 K CB -0.533 31.972 32.500 0.008 0.000 0.732 406 K HN 0.487 nan 8.250 nan 0.000 0.451 407 L N -0.520 120.719 121.223 0.027 0.000 2.307 407 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 407 L C 2.983 179.882 176.870 0.049 0.000 1.099 407 L CA 0.875 55.738 54.840 0.038 0.000 0.816 407 L CB 0.121 42.209 42.059 0.048 0.000 0.952 407 L HN 0.519 nan 8.230 nan 0.000 0.455 408 Q N 0.561 120.392 119.800 0.051 0.000 2.163 408 Q HA -0.158 4.182 4.340 -0.000 0.000 0.198 408 Q C 2.275 178.310 176.000 0.059 0.000 0.954 408 Q CA 1.456 57.294 55.803 0.059 0.000 0.851 408 Q CB 0.191 28.965 28.738 0.059 0.000 0.928 408 Q HN 0.491 nan 8.270 nan 0.000 0.459 409 E N 1.182 121.412 120.200 0.051 0.000 2.097 409 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 409 E C -0.529 176.102 176.600 0.051 0.000 1.000 409 E CA 1.545 57.976 56.400 0.052 0.000 0.804 409 E CB -1.985 27.738 29.700 0.039 0.000 0.740 409 E HN 0.499 nan 8.360 nan 0.000 0.454 410 P HA -0.066 nan 4.420 nan 0.000 0.217 410 P C 1.476 178.804 177.300 0.047 0.000 1.150 410 P CA 0.929 64.052 63.100 0.037 0.000 0.832 410 P CB -0.040 31.679 31.700 0.032 0.000 0.787 411 L N -1.871 119.387 121.223 0.059 0.000 2.072 411 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 411 L C 2.404 179.332 176.870 0.097 0.000 1.079 411 L CA 1.024 55.907 54.840 0.072 0.000 0.752 411 L CB -0.891 41.213 42.059 0.074 0.000 0.906 411 L HN -0.040 nan 8.230 nan 0.000 0.436 412 L N -0.232 121.060 121.223 0.115 0.000 2.012 412 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 412 L C 2.325 179.293 176.870 0.162 0.000 1.073 412 L CA 1.247 56.202 54.840 0.192 0.000 0.748 412 L CB -0.590 41.589 42.059 0.200 0.000 0.891 412 L HN 0.305 nan 8.230 nan 0.000 0.431 413 D N -0.450 119.990 120.400 0.065 0.000 2.123 413 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 413 D C 2.288 178.572 176.300 -0.027 0.000 0.992 413 D CA 1.246 55.234 54.000 -0.020 0.000 0.833 413 D CB -0.228 40.565 40.800 -0.011 0.000 0.954 413 D HN 0.155 nan 8.370 nan 0.000 0.455 414 V N 1.221 121.149 119.914 0.023 0.000 2.427 414 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 414 V C 2.453 178.575 176.094 0.047 0.000 1.051 414 V CA 0.959 63.278 62.300 0.032 0.000 1.048 414 V CB -0.449 31.404 31.823 0.049 0.000 0.666 414 V HN 0.124 nan 8.190 nan 0.000 0.456 415 L N 0.092 121.370 121.223 0.091 0.000 2.046 415 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 415 L C 2.450 179.395 176.870 0.125 0.000 1.077 415 L CA 2.156 57.090 54.840 0.157 0.000 0.747 415 L CB -0.801 41.413 42.059 0.258 0.000 0.896 415 L HN 0.372 nan 8.230 nan 0.000 0.432 416 Q N -0.385 119.348 119.800 -0.113 0.000 2.079 416 Q HA -0.230 4.110 4.340 -0.000 0.000 0.200 416 Q C 2.278 178.122 176.000 -0.260 0.000 0.974 416 Q CA 2.328 57.764 55.803 -0.611 0.000 0.840 416 Q CB -0.065 27.942 28.738 -1.218 0.000 0.898 416 Q HN 0.583 nan 8.270 nan 0.000 0.430 417 K N 0.802 121.113 120.400 -0.149 0.000 2.152 417 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 417 K C 1.830 178.419 176.600 -0.019 0.000 1.048 417 K CA 1.587 57.827 56.287 -0.078 0.000 0.933 417 K CB -0.912 31.562 32.500 -0.043 0.000 0.721 417 K HN 0.345 nan 8.250 nan 0.000 0.447 418 L N -0.283 120.966 121.223 0.045 0.000 2.131 418 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 418 L C 2.698 179.669 176.870 0.169 0.000 1.087 418 L CA 0.814 55.745 54.840 0.152 0.000 0.767 418 L CB -0.446 41.727 42.059 0.190 0.000 0.917 418 L HN 0.432 nan 8.230 nan 0.000 0.441 419 C N 0.042 119.431 119.300 0.148 0.000 2.432 419 C HA -0.083 4.377 4.460 -0.000 0.000 0.282 419 C C 2.664 177.708 174.990 0.091 0.000 1.388 419 C CA 0.518 59.658 59.018 0.203 0.000 1.777 419 C CB -0.774 27.146 27.740 0.301 0.000 1.882 419 C HN 0.412 nan 8.230 nan 0.000 0.520 420 K N 0.408 120.814 120.400 0.011 0.000 2.243 420 K HA 0.134 4.454 4.320 -0.000 0.000 0.201 420 K C 1.644 178.209 176.600 -0.059 0.000 1.051 420 K CA 0.865 57.135 56.287 -0.028 0.000 0.970 420 K CB 0.015 32.479 32.500 -0.060 0.000 0.755 420 K HN 0.502 nan 8.250 nan 0.000 0.465 421 I N 0.362 120.874 120.570 -0.098 0.000 2.260 421 I HA -0.177 3.993 4.170 -0.000 0.000 0.237 421 I C 1.737 177.668 176.117 -0.309 0.000 1.075 421 I CA 0.911 62.063 61.300 -0.247 0.000 1.376 421 I CB -0.188 37.568 38.000 -0.406 0.000 1.107 421 I HN 0.203 nan 8.210 nan 0.000 0.420 422 H N 1.184 120.249 119.070 -0.008 0.000 2.543 422 H HA 0.177 4.733 4.556 -0.000 0.000 0.269 422 H C 0.285 175.577 175.328 -0.059 0.000 1.005 422 H CA 0.547 56.580 56.048 -0.024 0.000 1.146 422 H CB 0.360 30.113 29.762 -0.016 0.000 1.353 422 H HN 0.424 nan 8.280 nan 0.000 0.595 423 Q N 0.030 119.836 119.800 0.009 0.000 2.147 423 Q HA 0.119 4.459 4.340 -0.000 0.000 0.287 423 Q C -1.923 174.066 176.000 -0.018 0.000 0.863 423 Q CA -0.925 54.852 55.803 -0.042 0.000 1.073 423 Q CB 1.456 30.122 28.738 -0.119 0.000 1.298 423 Q HN 0.349 nan 8.270 nan 0.000 0.411 424 P HA -0.207 nan 4.420 nan 0.000 0.218 424 P C 1.185 178.481 177.300 -0.007 0.000 1.146 424 P CA 2.088 65.178 63.100 -0.018 0.000 0.813 424 P CB 0.250 31.931 31.700 -0.032 0.000 0.778 425 E N 0.685 120.878 120.200 -0.011 0.000 2.028 425 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 425 E C 1.305 177.909 176.600 0.007 0.000 0.988 425 E CA 1.253 57.651 56.400 -0.004 0.000 0.799 425 E CB -1.279 28.415 29.700 -0.009 0.000 0.755 425 E HN 0.306 nan 8.360 nan 0.000 0.447 426 N N 0.651 119.356 118.700 0.008 0.000 2.558 426 N HA 0.226 4.966 4.740 -0.000 0.000 0.233 426 N C -2.289 173.264 175.510 0.073 0.000 1.038 426 N CA -2.241 50.830 53.050 0.035 0.000 0.934 426 N CB 1.706 40.210 38.487 0.030 0.000 1.175 426 N HN -0.081 nan 8.380 nan 0.000 0.512 427 P HA -0.040 nan 4.420 nan 0.000 0.225 427 P C 0.640 178.012 177.300 0.120 0.000 1.156 427 P CA 0.790 63.940 63.100 0.082 0.000 0.787 427 P CB 0.385 32.116 31.700 0.052 0.000 0.802 428 Q N -1.725 118.142 119.800 0.113 0.000 2.444 428 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 428 Q C 1.644 177.726 176.000 0.137 0.000 0.948 428 Q CA 0.631 56.499 55.803 0.109 0.000 0.946 428 Q CB -0.806 27.975 28.738 0.071 0.000 1.027 428 Q HN 0.460 nan 8.270 nan 0.000 0.513 429 H N 0.183 119.298 119.070 0.075 0.000 2.352 429 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 429 H C 1.554 176.942 175.328 0.101 0.000 1.097 429 H CA 1.612 57.702 56.048 0.070 0.000 1.311 429 H CB -0.175 29.631 29.762 0.073 0.000 1.377 429 H HN 0.215 nan 8.280 nan 0.000 0.504 430 F N 0.868 120.815 119.950 -0.005 0.000 2.051 430 F HA -0.131 4.396 4.527 -0.000 0.000 0.296 430 F C 2.556 178.305 175.800 -0.085 0.000 1.122 430 F CA 1.723 59.684 58.000 -0.065 0.000 1.201 430 F CB -1.133 37.869 39.000 0.003 0.000 0.978 430 F HN 0.231 nan 8.300 nan 0.000 0.472 431 A N -0.906 121.869 122.820 -0.075 0.000 2.024 431 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 431 A C 2.373 179.843 177.584 -0.189 0.000 1.164 431 A CA 1.742 53.675 52.037 -0.173 0.000 0.643 431 A CB -1.744 17.247 19.000 -0.016 0.000 0.806 431 A HN 0.606 nan 8.150 nan 0.000 0.451 432 C N -1.090 118.115 119.300 -0.158 0.000 2.457 432 C HA 0.074 4.534 4.460 -0.000 0.000 0.278 432 C C 2.617 177.481 174.990 -0.211 0.000 1.309 432 C CA 0.829 59.759 59.018 -0.147 0.000 1.735 432 C CB -1.274 26.404 27.740 -0.104 0.000 1.992 432 C HN 0.650 nan 8.230 nan 0.000 0.493 433 L N 0.147 121.175 121.223 -0.325 0.000 2.056 433 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 433 L C 2.391 179.108 176.870 -0.256 0.000 1.078 433 L CA 1.293 55.950 54.840 -0.306 0.000 0.749 433 L CB -0.595 41.253 42.059 -0.351 0.000 0.901 433 L HN 0.357 nan 8.230 nan 0.000 0.433 434 L N -0.409 120.598 121.223 -0.360 0.000 2.275 434 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 434 L C 2.579 179.348 176.870 -0.169 0.000 1.119 434 L CA 1.012 55.674 54.840 -0.297 0.000 0.790 434 L CB -1.136 40.678 42.059 -0.409 0.000 0.919 434 L HN 0.321 nan 8.230 nan 0.000 0.443 435 G N -0.163 108.551 108.800 -0.144 0.000 2.443 435 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 435 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 435 G C 1.684 176.560 174.900 -0.039 0.000 1.131 435 G CA 0.096 45.146 45.100 -0.084 0.000 0.775 435 G HN 0.161 nan 8.290 nan 0.000 0.547 436 R N 0.078 120.569 120.500 -0.015 0.000 2.115 436 R HA 0.132 4.472 4.340 -0.000 0.000 0.230 436 R C 2.482 178.810 176.300 0.046 0.000 1.111 436 R CA 0.286 56.439 56.100 0.089 0.000 0.976 436 R CB -1.080 29.296 30.300 0.127 0.000 0.870 436 R HN 0.404 nan 8.270 nan 0.000 0.445 437 L N 0.174 121.389 121.223 -0.013 0.000 2.191 437 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 437 L C 1.831 178.665 176.870 -0.061 0.000 1.103 437 L CA 1.332 56.155 54.840 -0.029 0.000 0.769 437 L CB -0.264 41.770 42.059 -0.042 0.000 0.908 437 L HN 0.188 nan 8.230 nan 0.000 0.438 438 T N -1.425 113.086 114.554 -0.072 0.000 2.852 438 T HA -0.091 4.259 4.350 -0.000 0.000 0.256 438 T C 1.641 176.251 174.700 -0.150 0.000 1.038 438 T CA 0.780 62.820 62.100 -0.100 0.000 1.141 438 T CB -0.005 68.811 68.868 -0.087 0.000 0.869 438 T HN 0.357 nan 8.240 nan 0.000 0.439 439 E N 1.302 121.425 120.200 -0.128 0.000 2.085 439 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 439 E C 2.217 178.587 176.600 -0.383 0.000 0.994 439 E CA 0.891 57.163 56.400 -0.212 0.000 0.801 439 E CB -0.387 29.309 29.700 -0.007 0.000 0.743 439 E HN 0.385 nan 8.360 nan 0.000 0.453 440 L N 0.772 121.842 121.223 -0.255 0.000 2.012 440 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 440 L C 2.667 179.371 176.870 -0.276 0.000 1.073 440 L CA 1.021 55.686 54.840 -0.292 0.000 0.748 440 L CB -0.457 41.510 42.059 -0.153 0.000 0.891 440 L HN 0.105 nan 8.230 nan 0.000 0.431 441 R N -0.266 120.104 120.500 -0.217 0.000 2.096 441 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 441 R C 2.182 178.323 176.300 -0.264 0.000 1.139 441 R CA 2.017 58.002 56.100 -0.191 0.000 0.952 441 R CB -1.345 28.864 30.300 -0.150 0.000 0.854 441 R HN 0.384 nan 8.270 nan 0.000 0.436 442 T N 0.960 115.282 114.554 -0.387 0.000 2.778 442 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 442 T C 1.585 175.949 174.700 -0.559 0.000 1.050 442 T CA 1.387 63.193 62.100 -0.490 0.000 1.137 442 T CB -0.302 68.188 68.868 -0.629 0.000 0.860 442 T HN 0.227 nan 8.240 nan 0.000 0.468 443 F N 1.367 121.064 119.950 -0.421 0.000 2.502 443 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 443 F C 2.119 177.738 175.800 -0.302 0.000 1.111 443 F CA 0.238 57.966 58.000 -0.454 0.000 1.445 443 F CB -0.574 37.891 39.000 -0.892 0.000 1.081 443 F HN 0.169 nan 8.300 nan 0.000 0.558 444 N N -0.720 117.907 118.700 -0.121 0.000 2.166 444 N HA -0.218 4.522 4.740 -0.000 0.000 0.186 444 N C 2.091 177.540 175.510 -0.103 0.000 1.019 444 N CA 1.408 54.398 53.050 -0.100 0.000 0.856 444 N CB -0.704 37.724 38.487 -0.099 0.000 0.993 444 N HN 0.538 nan 8.380 nan 0.000 0.426 445 H N -1.074 117.918 119.070 -0.131 0.000 2.321 445 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 445 H C 2.318 177.538 175.328 -0.179 0.000 1.087 445 H CA 2.228 58.202 56.048 -0.123 0.000 1.319 445 H CB -1.820 27.875 29.762 -0.111 0.000 1.379 445 H HN 0.666 nan 8.280 nan 0.000 0.501 446 H N -0.721 118.184 119.070 -0.276 0.000 2.352 446 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 446 H C 2.314 177.243 175.328 -0.665 0.000 1.097 446 H CA 1.778 57.413 56.048 -0.689 0.000 1.311 446 H CB -1.130 28.208 29.762 -0.706 0.000 1.377 446 H HN 0.897 nan 8.280 nan 0.000 0.504 447 H N 0.777 119.606 119.070 -0.401 0.000 2.353 447 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 447 H C 2.761 177.910 175.328 -0.298 0.000 1.090 447 H CA 1.620 57.470 56.048 -0.330 0.000 1.327 447 H CB -0.591 28.994 29.762 -0.296 0.000 1.383 447 H HN 0.623 nan 8.280 nan 0.000 0.508 448 A N 1.135 123.851 122.820 -0.174 0.000 1.972 448 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 448 A C 2.336 179.845 177.584 -0.124 0.000 1.169 448 A CA 1.276 53.233 52.037 -0.132 0.000 0.635 448 A CB -0.181 18.783 19.000 -0.061 0.000 0.810 448 A HN 0.420 nan 8.150 nan 0.000 0.446 449 E N -0.625 119.486 120.200 -0.147 0.000 2.028 449 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 449 E C 2.043 178.587 176.600 -0.093 0.000 0.988 449 E CA 1.048 57.414 56.400 -0.057 0.000 0.799 449 E CB -0.439 29.293 29.700 0.053 0.000 0.755 449 E HN 0.445 nan 8.360 nan 0.000 0.447 450 M N 0.607 120.061 119.600 -0.244 0.000 2.106 450 M HA -0.142 4.338 4.480 -0.000 0.000 0.259 450 M C 2.410 178.563 176.300 -0.244 0.000 1.068 450 M CA 1.130 56.158 55.300 -0.453 0.000 1.100 450 M CB -0.974 31.175 32.600 -0.752 0.000 1.351 450 M HN 0.098 nan 8.290 nan 0.000 0.404 451 L N -1.081 120.088 121.223 -0.090 0.000 2.042 451 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 451 L C 2.460 179.513 176.870 0.305 0.000 1.076 451 L CA 1.037 56.009 54.840 0.220 0.000 0.749 451 L CB -0.572 41.468 42.059 -0.030 0.000 0.893 451 L HN 0.305 nan 8.230 nan 0.000 0.432 452 M N -1.143 118.538 119.600 0.136 0.000 2.200 452 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 452 M C 2.578 178.963 176.300 0.143 0.000 1.066 452 M CA 1.379 56.764 55.300 0.141 0.000 1.127 452 M CB -1.081 31.566 32.600 0.077 0.000 1.379 452 M HN 0.231 nan 8.290 nan 0.000 0.420 453 S N -0.012 115.731 115.700 0.071 0.000 2.348 453 S HA -0.155 4.315 4.470 -0.000 0.000 0.221 453 S C 1.800 176.490 174.600 0.150 0.000 1.033 453 S CA 1.018 59.234 58.200 0.027 0.000 1.010 453 S CB -0.241 62.878 63.200 -0.136 0.000 0.891 453 S HN 0.522 nan 8.310 nan 0.000 0.442 454 W N 1.904 123.268 121.300 0.107 0.000 2.363 454 W HA 0.079 4.739 4.660 0.000 0.000 0.296 454 W C 2.685 179.294 176.519 0.149 0.000 1.212 454 W CA 0.544 57.931 57.345 0.070 0.000 1.260 454 W CB -0.885 28.615 29.460 0.067 0.000 1.131 454 W HN 0.338 nan 8.180 nan 0.000 0.530 455 R N 0.642 121.416 120.500 0.456 0.000 2.073 455 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 455 R C 2.095 178.509 176.300 0.191 0.000 1.134 455 R CA 1.920 58.217 56.100 0.329 0.000 0.952 455 R CB -1.485 29.022 30.300 0.345 0.000 0.850 455 R HN 0.275 nan 8.270 nan 0.000 0.433 456 V N -0.778 119.234 119.914 0.164 0.000 2.759 456 V HA -0.035 4.085 4.120 -0.000 0.000 0.256 456 V C 1.201 177.343 176.094 0.080 0.000 1.080 456 V CA 1.456 63.817 62.300 0.102 0.000 1.101 456 V CB -0.526 31.347 31.823 0.084 0.000 0.698 456 V HN 0.159 nan 8.190 nan 0.000 0.477 457 N N 0.961 119.732 118.700 0.118 0.000 2.322 457 N HA 0.032 4.772 4.740 -0.000 0.000 0.216 457 N C 0.405 175.874 175.510 -0.068 0.000 1.144 457 N CA 0.829 53.921 53.050 0.069 0.000 0.830 457 N CB -0.125 38.481 38.487 0.200 0.000 1.034 457 N HN 0.664 nan 8.380 nan 0.000 0.484 458 D N 0.857 121.235 120.400 -0.037 0.000 2.689 458 D HA -0.217 4.423 4.640 -0.000 0.000 0.237 458 D C -0.631 175.508 176.300 -0.269 0.000 1.148 458 D CA 0.905 54.839 54.000 -0.109 0.000 0.656 458 D CB -1.800 38.930 40.800 -0.116 0.000 1.050 458 D HN 0.438 nan 8.370 nan 0.000 0.426 459 H N -0.125 118.799 119.070 -0.244 0.000 2.525 459 H HA 0.579 5.135 4.556 -0.000 0.000 0.339 459 H C 0.812 175.822 175.328 -0.529 0.000 1.109 459 H CA 0.546 56.271 56.048 -0.538 0.000 1.352 459 H CB 0.867 30.107 29.762 -0.870 0.000 1.461 459 H HN 0.254 nan 8.280 nan 0.000 0.533 460 K N 3.940 124.158 120.400 -0.304 0.000 2.258 460 K HA 0.369 4.689 4.320 -0.000 0.000 0.284 460 K C -1.022 175.501 176.600 -0.129 0.000 1.051 460 K CA -0.174 56.028 56.287 -0.142 0.000 0.923 460 K CB -0.064 32.418 32.500 -0.031 0.000 1.046 460 K HN 0.519 nan 8.250 nan 0.000 0.474 461 F N -0.120 119.937 119.950 0.178 0.000 2.840 461 F HA 0.661 5.188 4.527 -0.000 0.000 0.382 461 F C 1.286 177.128 175.800 0.070 0.000 1.304 461 F CA -0.378 57.705 58.000 0.138 0.000 1.120 461 F CB 2.331 41.433 39.000 0.170 0.000 1.607 461 F HN 0.595 nan 8.300 nan 0.000 0.482 462 T N -2.268 112.464 114.554 0.296 0.000 2.906 462 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 462 T C -2.387 172.364 174.700 0.084 0.000 1.075 462 T CA -2.033 60.143 62.100 0.127 0.000 1.005 462 T CB 1.940 70.840 68.868 0.053 0.000 1.136 462 T HN 0.148 nan 8.240 nan 0.000 0.498 463 P HA -0.094 nan 4.420 nan 0.000 0.217 463 P C 1.537 178.830 177.300 -0.011 0.000 1.148 463 P CA 0.471 63.588 63.100 0.029 0.000 0.828 463 P CB 0.079 31.791 31.700 0.020 0.000 0.783 464 L N -0.840 120.359 121.223 -0.041 0.000 2.072 464 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 464 L C 2.498 179.258 176.870 -0.183 0.000 1.079 464 L CA 1.556 56.338 54.840 -0.098 0.000 0.752 464 L CB -1.332 40.665 42.059 -0.104 0.000 0.906 464 L HN -0.175 nan 8.230 nan 0.000 0.436 465 L N -1.809 119.297 121.223 -0.196 0.000 2.109 465 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 465 L C 2.534 179.268 176.870 -0.226 0.000 1.086 465 L CA 0.909 55.525 54.840 -0.373 0.000 0.760 465 L CB -0.603 41.302 42.059 -0.257 0.000 0.910 465 L HN 0.343 nan 8.230 nan 0.000 0.437 466 C N -0.352 118.916 119.300 -0.054 0.000 2.435 466 C HA -0.148 4.312 4.460 -0.000 0.000 0.279 466 C C 2.733 177.741 174.990 0.029 0.000 1.321 466 C CA 0.791 59.828 59.018 0.033 0.000 1.752 466 C CB -0.543 27.254 27.740 0.095 0.000 1.959 466 C HN 0.532 nan 8.230 nan 0.000 0.500 467 E N 0.501 120.688 120.200 -0.021 0.000 2.046 467 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 467 E C 1.949 178.534 176.600 -0.024 0.000 0.982 467 E CA 0.961 57.354 56.400 -0.012 0.000 0.800 467 E CB -0.162 29.521 29.700 -0.028 0.000 0.756 467 E HN 0.510 nan 8.360 nan 0.000 0.449 468 I N 0.118 120.604 120.570 -0.140 0.000 2.361 468 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 468 I C 0.744 176.848 176.117 -0.023 0.000 1.133 468 I CA 0.998 62.178 61.300 -0.200 0.000 1.413 468 I CB 0.088 37.781 38.000 -0.513 0.000 1.073 468 I HN 0.290 nan 8.210 nan 0.000 0.424 469 W N 1.821 123.128 121.300 0.011 0.000 2.862 469 W HA 0.299 4.959 4.660 0.000 0.000 0.426 469 W C -0.245 176.292 176.519 0.029 0.000 0.950 469 W CA -0.977 56.382 57.345 0.023 0.000 2.150 469 W CB -1.067 28.400 29.460 0.012 0.000 1.161 469 W HN 0.041 nan 8.180 nan 0.000 0.696 470 D N 1.281 121.813 120.400 0.220 0.000 3.163 470 D HA -0.163 4.477 4.640 -0.000 0.000 0.207 470 D C 0.050 176.440 176.300 0.151 0.000 1.209 470 D CA 1.202 55.296 54.000 0.157 0.000 0.905 470 D CB -0.978 39.913 40.800 0.153 0.000 0.832 470 D HN 0.214 nan 8.370 nan 0.000 0.387 471 V N -0.434 119.563 119.914 0.137 0.000 2.419 471 V HA 0.624 4.744 4.120 -0.000 0.000 0.287 471 V C 0.851 177.025 176.094 0.133 0.000 1.017 471 V CA -0.055 62.330 62.300 0.141 0.000 0.844 471 V CB 1.430 33.341 31.823 0.148 0.000 1.011 471 V HN 0.559 nan 8.190 nan 0.000 0.429 472 Q N 0.000 119.871 119.800 0.118 0.000 2.315 472 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 472 Q CA 0.000 55.864 55.803 0.101 0.000 1.022 472 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 472 Q HN 0.000 nan 8.270 nan 0.000 0.481