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 3iad_1_D DATA FIRST_RESID 254 DATA SEQUENCE QEDVLAKELE DVNKWGLHVF RIAELSGNRP LTVIMHTIFQ ERDLLKTFKI DATA SEQUENCE PVDTLITYLM TLEDHYHADV AYHNNIHAAD VVQSTHVLLS TPALEAVFTD DATA SEQUENCE LEILAAIFAS AIHDVDHPGV SNQFLINTNS ELALMYNDSS VLENHHLAVG DATA SEQUENCE FKLLQEENCD IFQNLTKKQR QSLRKMVIDI VLATDMSKHM NLLADLKTMV DATA SEQUENCE ETKKVTSSGV LLLDNYSDRI QVLQNMVHCA DLSNPTKPLQ LYRQWTDRIM DATA SEQUENCE EEFFRQGDRE RERGMEISPM CDKHNASVEK SQVGFIDYIV HPLWETWADL DATA SEQUENCE VHPDAQDILD TLEDNREWYQ STIPQXXXXX XXXXXXXXXG NQVSEFISNT DATA SEQUENCE FLD 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 254 Q HA 0.000 nan 4.340 nan 0.000 0.214 254 Q C 0.000 176.001 176.000 0.002 0.000 1.003 254 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 254 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 255 E N 2.199 122.400 120.200 0.003 0.000 2.187 255 E HA -0.294 4.100 4.350 0.074 0.000 0.199 255 E C 0.863 177.467 176.600 0.007 0.000 1.004 255 E CA 2.414 58.817 56.400 0.005 0.000 0.813 255 E CB -0.036 29.668 29.700 0.007 0.000 0.736 255 E HN 0.617 nan 8.360 nan 0.000 0.468 256 D N -0.114 120.289 120.400 0.006 0.000 2.127 256 D HA -0.244 4.440 4.640 0.074 0.000 0.190 256 D C 1.915 178.219 176.300 0.007 0.000 1.000 256 D CA 1.994 55.998 54.000 0.006 0.000 0.839 256 D CB -0.581 40.221 40.800 0.005 0.000 0.955 256 D HN 0.155 nan 8.370 nan 0.000 0.446 257 V N -0.052 119.866 119.914 0.006 0.000 2.626 257 V HA -0.148 4.016 4.120 0.074 0.000 0.252 257 V C 2.280 178.380 176.094 0.011 0.000 1.067 257 V CA 1.163 63.468 62.300 0.009 0.000 1.081 257 V CB -0.593 31.234 31.823 0.007 0.000 0.686 257 V HN 0.191 nan 8.190 nan 0.000 0.468 258 L N 1.321 122.549 121.223 0.008 0.000 1.988 258 L HA -0.022 4.362 4.340 0.074 0.000 0.207 258 L C 2.541 179.416 176.870 0.008 0.000 1.071 258 L CA 2.387 57.232 54.840 0.008 0.000 0.744 258 L CB -1.161 40.901 42.059 0.006 0.000 0.893 258 L HN 0.198 nan 8.230 nan 0.000 0.433 259 A N -0.483 122.341 122.820 0.008 0.000 1.958 259 A HA -0.342 4.023 4.320 0.074 0.000 0.221 259 A C 2.449 180.036 177.584 0.005 0.000 1.178 259 A CA 2.343 54.383 52.037 0.005 0.000 0.642 259 A CB -0.736 18.268 19.000 0.006 0.000 0.816 259 A HN 0.558 nan 8.150 nan 0.000 0.453 260 K N -0.629 119.776 120.400 0.008 0.000 2.057 260 K HA -0.139 4.225 4.320 0.074 0.000 0.206 260 K C 1.867 178.472 176.600 0.010 0.000 1.050 260 K CA 1.415 57.707 56.287 0.009 0.000 0.935 260 K CB -0.087 32.421 32.500 0.012 0.000 0.715 260 K HN 0.380 nan 8.250 nan 0.000 0.439 261 E N 0.773 120.982 120.200 0.014 0.000 2.110 261 E HA -0.162 4.232 4.350 0.074 0.000 0.193 261 E C 1.888 178.487 176.600 -0.002 0.000 0.988 261 E CA 0.956 57.365 56.400 0.015 0.000 0.804 261 E CB -0.084 29.633 29.700 0.029 0.000 0.745 261 E HN 0.405 nan 8.360 nan 0.000 0.458 262 L N 0.802 122.023 121.223 -0.003 0.000 2.549 262 L HA -0.092 4.293 4.340 0.074 0.000 0.229 262 L C 1.883 178.749 176.870 -0.007 0.000 1.158 262 L CA 0.529 55.363 54.840 -0.010 0.000 0.842 262 L CB -0.285 41.767 42.059 -0.012 0.000 0.952 262 L HN 0.047 nan 8.230 nan 0.000 0.452 263 E N -0.063 120.135 120.200 -0.003 0.000 2.347 263 E HA -0.151 4.244 4.350 0.074 0.000 0.196 263 E C 0.611 177.214 176.600 0.004 0.000 1.008 263 E CA 0.541 56.942 56.400 0.003 0.000 0.852 263 E CB 0.099 29.801 29.700 0.003 0.000 0.783 263 E HN 0.424 nan 8.360 nan 0.000 0.505 264 D N 0.157 120.551 120.400 -0.009 0.000 2.336 264 D HA -0.024 4.660 4.640 0.074 0.000 0.228 264 D C 1.405 177.706 176.300 0.002 0.000 1.120 264 D CA 0.053 54.042 54.000 -0.019 0.000 0.839 264 D CB 0.598 41.355 40.800 -0.072 0.000 0.932 264 D HN -0.016 nan 8.370 nan 0.000 0.509 265 V N 0.980 120.908 119.914 0.023 0.000 2.594 265 V HA -0.193 3.972 4.120 0.074 0.000 0.253 265 V C 1.098 177.288 176.094 0.159 0.000 1.069 265 V CA 1.449 63.780 62.300 0.052 0.000 1.082 265 V CB -0.154 31.679 31.823 0.016 0.000 0.680 265 V HN 0.142 nan 8.190 nan 0.000 0.469 266 N N 0.388 119.179 118.700 0.151 0.000 2.370 266 N HA 0.123 4.907 4.740 0.074 0.000 0.198 266 N C 0.052 175.626 175.510 0.107 0.000 1.156 266 N CA 0.330 53.473 53.050 0.156 0.000 0.839 266 N CB 0.142 38.699 38.487 0.117 0.000 0.989 266 N HN 0.523 nan 8.380 nan 0.000 0.468 267 K N -0.356 120.104 120.400 0.100 0.000 2.345 267 K HA 0.182 4.547 4.320 0.074 0.000 0.255 267 K C -0.632 176.055 176.600 0.145 0.000 0.934 267 K CA -0.696 55.656 56.287 0.108 0.000 0.801 267 K CB 1.933 34.461 32.500 0.047 0.000 1.137 267 K HN 0.049 nan 8.250 nan 0.000 0.424 268 W N 2.100 123.385 121.300 -0.026 0.000 2.257 268 W HA 0.025 4.731 4.660 0.076 0.000 0.337 268 W C 0.765 177.257 176.519 -0.044 0.000 1.321 268 W CA 2.047 59.371 57.345 -0.035 0.000 1.267 268 W CB 0.741 30.169 29.460 -0.053 0.000 1.187 268 W HN 0.965 nan 8.180 nan 0.000 0.565 269 G N 3.842 112.542 108.800 -0.166 0.000 2.132 269 G HA2 -0.324 3.681 3.960 0.074 0.000 0.234 269 G HA3 -0.324 3.681 3.960 0.074 0.000 0.234 269 G C -0.318 174.495 174.900 -0.146 0.000 0.989 269 G CA -0.109 44.937 45.100 -0.090 0.000 0.676 269 G HN 0.626 nan 8.290 nan 0.000 0.522 270 L N 1.585 122.712 121.223 -0.159 0.000 2.593 270 L HA 0.286 4.671 4.340 0.074 0.000 0.287 270 L C 0.686 177.488 176.870 -0.113 0.000 1.243 270 L CA -0.142 54.593 54.840 -0.175 0.000 0.890 270 L CB 0.181 42.172 42.059 -0.114 0.000 1.134 270 L HN 0.301 nan 8.230 nan 0.000 0.502 271 H N 5.581 124.635 119.070 -0.027 0.000 3.198 271 H HA 0.041 4.641 4.556 0.074 0.000 0.255 271 H C 1.133 176.433 175.328 -0.048 0.000 1.729 271 H CA 0.329 56.369 56.048 -0.013 0.000 1.495 271 H CB 0.209 29.969 29.762 -0.003 0.000 1.807 271 H HN 0.652 nan 8.280 nan 0.000 0.554 272 V N 2.167 122.070 119.914 -0.018 0.000 2.427 272 V HA -0.221 3.943 4.120 0.074 0.000 0.248 272 V C 1.557 177.501 176.094 -0.251 0.000 1.051 272 V CA 1.475 63.667 62.300 -0.180 0.000 1.048 272 V CB -0.456 31.195 31.823 -0.287 0.000 0.666 272 V HN 0.391 nan 8.190 nan 0.000 0.456 273 F N 0.611 120.495 119.950 -0.111 0.000 2.134 273 F HA -0.075 4.496 4.527 0.073 0.000 0.299 273 F C 2.566 178.303 175.800 -0.104 0.000 1.097 273 F CA 2.013 59.918 58.000 -0.158 0.000 1.264 273 F CB -0.698 38.156 39.000 -0.244 0.000 1.001 273 F HN 0.101 nan 8.300 nan 0.000 0.479 274 R N 0.962 121.521 120.500 0.099 0.000 2.105 274 R HA -0.133 4.252 4.340 0.074 0.000 0.239 274 R C 2.019 178.331 176.300 0.020 0.000 1.135 274 R CA 1.472 57.596 56.100 0.040 0.000 0.967 274 R CB -0.746 29.576 30.300 0.037 0.000 0.861 274 R HN 0.328 nan 8.270 nan 0.000 0.442 275 I N 0.176 120.751 120.570 0.008 0.000 2.315 275 I HA -0.208 4.006 4.170 0.074 0.000 0.248 275 I C 2.296 178.395 176.117 -0.030 0.000 1.117 275 I CA 1.119 62.410 61.300 -0.015 0.000 1.404 275 I CB -0.401 37.578 38.000 -0.034 0.000 1.071 275 I HN 0.328 nan 8.210 nan 0.000 0.419 276 A N 0.557 123.349 122.820 -0.047 0.000 1.908 276 A HA -0.245 4.120 4.320 0.074 0.000 0.218 276 A C 2.198 179.770 177.584 -0.019 0.000 1.181 276 A CA 1.833 53.843 52.037 -0.045 0.000 0.627 276 A CB -0.524 18.444 19.000 -0.054 0.000 0.818 276 A HN 0.461 nan 8.150 nan 0.000 0.445 277 E N -0.382 119.815 120.200 -0.006 0.000 2.072 277 E HA -0.041 4.354 4.350 0.074 0.000 0.190 277 E C 1.825 178.420 176.600 -0.008 0.000 0.982 277 E CA 0.912 57.309 56.400 -0.006 0.000 0.803 277 E CB -0.227 29.470 29.700 -0.005 0.000 0.755 277 E HN 0.613 nan 8.360 nan 0.000 0.453 278 L N 0.964 122.183 121.223 -0.006 0.000 2.376 278 L HA -0.062 4.323 4.340 0.074 0.000 0.219 278 L C 2.165 179.031 176.870 -0.006 0.000 1.133 278 L CA 0.788 55.625 54.840 -0.005 0.000 0.816 278 L CB -0.127 41.932 42.059 0.000 0.000 0.933 278 L HN 0.134 nan 8.230 nan 0.000 0.449 279 S N -1.307 114.387 115.700 -0.010 0.000 2.540 279 S HA 0.241 4.756 4.470 0.074 0.000 0.218 279 S C 1.306 175.898 174.600 -0.014 0.000 0.977 279 S CA 0.202 58.395 58.200 -0.012 0.000 0.918 279 S CB 0.575 63.764 63.200 -0.017 0.000 0.806 279 S HN 0.419 nan 8.310 nan 0.000 0.496 280 G N 2.294 111.087 108.800 -0.013 0.000 2.272 280 G HA2 -0.323 3.681 3.960 0.074 0.000 0.280 280 G HA3 -0.323 3.681 3.960 0.074 0.000 0.280 280 G C 0.198 175.089 174.900 -0.015 0.000 1.067 280 G CA 0.079 45.171 45.100 -0.013 0.000 0.902 280 G HN 1.044 nan 8.290 nan 0.000 0.500 281 N N -1.337 117.352 118.700 -0.017 0.000 2.758 281 N HA -0.187 4.598 4.740 0.074 0.000 0.248 281 N C 0.758 176.250 175.510 -0.028 0.000 1.076 281 N CA 1.553 54.591 53.050 -0.021 0.000 0.696 281 N CB -0.537 37.943 38.487 -0.011 0.000 0.979 281 N HN 0.728 nan 8.380 nan 0.000 0.550 282 R N -0.265 120.214 120.500 -0.034 0.000 2.816 282 R HA 0.220 4.605 4.340 0.074 0.000 0.382 282 R C -1.685 174.583 176.300 -0.052 0.000 1.140 282 R CA -0.857 55.218 56.100 -0.040 0.000 1.050 282 R CB 0.749 31.030 30.300 -0.031 0.000 1.396 282 R HN 0.348 nan 8.270 nan 0.000 0.583 283 P HA -0.167 nan 4.420 nan 0.000 0.217 283 P C 1.426 178.669 177.300 -0.094 0.000 1.150 283 P CA 0.667 63.715 63.100 -0.087 0.000 0.832 283 P CB 0.365 31.990 31.700 -0.124 0.000 0.787 284 L N 0.084 121.239 121.223 -0.113 0.000 2.017 284 L HA -0.099 4.285 4.340 0.074 0.000 0.208 284 L C 2.342 179.170 176.870 -0.070 0.000 1.073 284 L CA 2.310 57.081 54.840 -0.115 0.000 0.745 284 L CB -1.759 40.208 42.059 -0.153 0.000 0.894 284 L HN -0.070 nan 8.230 nan 0.000 0.432 285 T N -0.782 113.736 114.554 -0.061 0.000 2.708 285 T HA -0.162 4.233 4.350 0.074 0.000 0.266 285 T C 1.885 176.580 174.700 -0.008 0.000 1.037 285 T CA 1.995 64.066 62.100 -0.049 0.000 1.146 285 T CB -0.502 68.332 68.868 -0.057 0.000 0.865 285 T HN 0.404 nan 8.240 nan 0.000 0.435 286 V N -0.470 119.444 119.914 0.000 0.000 2.719 286 V HA 0.101 4.266 4.120 0.074 0.000 0.252 286 V C 2.104 178.217 176.094 0.031 0.000 1.065 286 V CA 1.133 63.458 62.300 0.042 0.000 1.086 286 V CB -0.852 30.984 31.823 0.022 0.000 0.700 286 V HN 0.463 nan 8.190 nan 0.000 0.467 287 I N -0.754 119.811 120.570 -0.008 0.000 2.400 287 I HA -0.061 4.154 4.170 0.074 0.000 0.248 287 I C 2.763 178.879 176.117 -0.001 0.000 1.109 287 I CA 1.194 62.478 61.300 -0.025 0.000 1.425 287 I CB -0.204 37.762 38.000 -0.056 0.000 1.094 287 I HN 0.219 nan 8.210 nan 0.000 0.425 288 M N -0.168 119.443 119.600 0.017 0.000 2.117 288 M HA -0.258 4.266 4.480 0.074 0.000 0.262 288 M C 2.400 178.770 176.300 0.117 0.000 1.065 288 M CA 1.829 57.167 55.300 0.063 0.000 1.114 288 M CB -1.448 31.127 32.600 -0.042 0.000 1.361 288 M HN 0.387 nan 8.290 nan 0.000 0.408 289 H N -0.354 118.688 119.070 -0.046 0.000 2.293 289 H HA -0.133 4.468 4.556 0.075 0.000 0.300 289 H C 1.666 177.028 175.328 0.057 0.000 1.082 289 H CA 1.993 58.031 56.048 -0.018 0.000 1.308 289 H CB 0.371 30.112 29.762 -0.035 0.000 1.375 289 H HN 0.271 nan 8.280 nan 0.000 0.495 290 T N 1.374 115.888 114.554 -0.067 0.000 2.684 290 T HA -0.169 4.225 4.350 0.074 0.000 0.267 290 T C 2.210 176.861 174.700 -0.082 0.000 1.036 290 T CA 1.580 63.600 62.100 -0.133 0.000 1.148 290 T CB -0.291 68.527 68.868 -0.083 0.000 0.863 290 T HN 0.289 nan 8.240 nan 0.000 0.436 291 I N -0.033 120.502 120.570 -0.058 0.000 2.163 291 I HA -0.163 4.052 4.170 0.074 0.000 0.243 291 I C 2.090 178.234 176.117 0.045 0.000 1.085 291 I CA 1.451 62.669 61.300 -0.136 0.000 1.347 291 I CB -0.362 37.527 38.000 -0.185 0.000 1.044 291 I HN 0.140 nan 8.210 nan 0.000 0.408 292 F N 0.803 120.732 119.950 -0.035 0.000 2.216 292 F HA -0.233 4.340 4.527 0.076 0.000 0.300 292 F C 2.701 178.511 175.800 0.017 0.000 1.085 292 F CA 1.294 59.316 58.000 0.037 0.000 1.326 292 F CB -0.533 38.523 39.000 0.094 0.000 1.027 292 F HN 0.123 nan 8.300 nan 0.000 0.497 293 Q N 0.214 120.082 119.800 0.112 0.000 1.994 293 Q HA -0.203 4.182 4.340 0.074 0.000 0.198 293 Q C 2.251 178.257 176.000 0.010 0.000 0.976 293 Q CA 1.811 57.623 55.803 0.014 0.000 0.828 293 Q CB -0.754 27.903 28.738 -0.134 0.000 0.894 293 Q HN 0.633 nan 8.270 nan 0.000 0.432 294 E N 0.350 120.546 120.200 -0.006 0.000 2.338 294 E HA -0.128 4.267 4.350 0.074 0.000 0.197 294 E C 1.607 178.230 176.600 0.038 0.000 1.007 294 E CA 0.787 57.195 56.400 0.014 0.000 0.849 294 E CB -0.069 29.642 29.700 0.020 0.000 0.774 294 E HN 0.126 nan 8.360 nan 0.000 0.506 295 R N 0.175 120.696 120.500 0.035 0.000 2.297 295 R HA 0.009 4.393 4.340 0.074 0.000 0.197 295 R C -0.022 176.288 176.300 0.017 0.000 0.943 295 R CA 0.667 56.788 56.100 0.035 0.000 1.038 295 R CB 0.046 30.357 30.300 0.018 0.000 0.957 295 R HN 0.146 nan 8.270 nan 0.000 0.484 296 D N -0.217 120.198 120.400 0.024 0.000 2.907 296 D HA -0.168 4.517 4.640 0.074 0.000 0.226 296 D C 0.356 176.676 176.300 0.033 0.000 1.141 296 D CA 0.408 54.423 54.000 0.026 0.000 0.779 296 D CB -1.136 39.668 40.800 0.005 0.000 1.095 296 D HN 0.227 nan 8.370 nan 0.000 0.430 297 L N -0.634 120.624 121.223 0.059 0.000 2.376 297 L HA -0.043 4.342 4.340 0.074 0.000 0.219 297 L C 2.250 179.270 176.870 0.250 0.000 1.133 297 L CA 0.322 55.235 54.840 0.123 0.000 0.816 297 L CB -0.131 41.871 42.059 -0.095 0.000 0.933 297 L HN 0.182 nan 8.230 nan 0.000 0.449 298 L N -0.393 120.962 121.223 0.221 0.000 2.044 298 L HA -0.149 4.235 4.340 0.074 0.000 0.205 298 L C 2.483 179.433 176.870 0.133 0.000 1.075 298 L CA 1.672 56.638 54.840 0.210 0.000 0.747 298 L CB -0.455 41.717 42.059 0.187 0.000 0.903 298 L HN 0.073 nan 8.230 nan 0.000 0.435 299 K N -1.012 119.434 120.400 0.075 0.000 2.025 299 K HA -0.097 4.267 4.320 0.074 0.000 0.207 299 K C 2.030 178.616 176.600 -0.024 0.000 1.049 299 K CA 1.786 58.089 56.287 0.028 0.000 0.933 299 K CB -0.549 31.956 32.500 0.008 0.000 0.714 299 K HN 0.236 nan 8.250 nan 0.000 0.438 300 T N 0.775 115.272 114.554 -0.095 0.000 2.699 300 T HA -0.136 4.258 4.350 0.074 0.000 0.268 300 T C 1.067 175.500 174.700 -0.444 0.000 1.036 300 T CA 1.406 63.316 62.100 -0.318 0.000 1.147 300 T CB -0.165 68.411 68.868 -0.488 0.000 0.862 300 T HN 0.090 nan 8.240 nan 0.000 0.446 301 F N 0.591 120.572 119.950 0.052 0.000 2.654 301 F HA 0.415 4.988 4.527 0.076 0.000 0.303 301 F C 0.682 176.522 175.800 0.066 0.000 1.099 301 F CA -0.880 57.160 58.000 0.067 0.000 1.270 301 F CB -0.180 38.878 39.000 0.097 0.000 1.024 301 F HN -0.093 nan 8.300 nan 0.000 0.548 302 K N 1.054 121.553 120.400 0.165 0.000 3.148 302 K HA -0.210 4.155 4.320 0.074 0.000 0.267 302 K C -0.495 176.179 176.600 0.123 0.000 0.996 302 K CA 0.336 56.693 56.287 0.117 0.000 0.737 302 K CB -1.813 30.742 32.500 0.091 0.000 1.308 302 K HN 0.328 nan 8.250 nan 0.000 0.470 303 I N 1.445 122.102 120.570 0.145 0.000 2.312 303 I HA 0.166 4.380 4.170 0.074 0.000 0.291 303 I C -1.854 174.305 176.117 0.071 0.000 1.031 303 I CA -2.404 58.957 61.300 0.102 0.000 1.293 303 I CB 0.597 38.678 38.000 0.136 0.000 1.403 303 I HN -0.105 nan 8.210 nan 0.000 0.484 304 P HA -0.020 nan 4.420 nan 0.000 0.268 304 P C 0.850 178.160 177.300 0.018 0.000 1.204 304 P CA -0.039 63.078 63.100 0.028 0.000 0.768 304 P CB 1.128 32.836 31.700 0.014 0.000 0.842 305 V N 3.409 123.339 119.914 0.027 0.000 2.343 305 V HA -0.239 3.926 4.120 0.074 0.000 0.247 305 V C 1.737 177.804 176.094 -0.046 0.000 1.051 305 V CA 2.595 64.902 62.300 0.012 0.000 1.036 305 V CB -0.879 30.971 31.823 0.044 0.000 0.654 305 V HN 0.671 nan 8.190 nan 0.000 0.451 306 D N -1.476 118.906 120.400 -0.031 0.000 2.144 306 D HA -0.187 4.497 4.640 0.074 0.000 0.199 306 D C 1.914 178.191 176.300 -0.040 0.000 0.984 306 D CA 1.905 55.880 54.000 -0.040 0.000 0.834 306 D CB -0.774 40.014 40.800 -0.021 0.000 0.955 306 D HN 0.495 nan 8.370 nan 0.000 0.465 307 T N 1.048 115.584 114.554 -0.030 0.000 2.812 307 T HA -0.081 4.314 4.350 0.074 0.000 0.264 307 T C 1.932 176.610 174.700 -0.037 0.000 1.042 307 T CA 0.603 62.687 62.100 -0.027 0.000 1.140 307 T CB -0.313 68.536 68.868 -0.031 0.000 0.870 307 T HN 0.036 nan 8.240 nan 0.000 0.445 308 L N 1.238 122.418 121.223 -0.072 0.000 2.012 308 L HA 0.017 4.402 4.340 0.074 0.000 0.210 308 L C 2.159 178.970 176.870 -0.098 0.000 1.073 308 L CA 1.559 56.331 54.840 -0.114 0.000 0.748 308 L CB -0.706 41.267 42.059 -0.143 0.000 0.891 308 L HN 0.261 nan 8.230 nan 0.000 0.431 309 I N -1.216 119.273 120.570 -0.135 0.000 2.179 309 I HA -0.313 3.901 4.170 0.074 0.000 0.242 309 I C 2.208 178.278 176.117 -0.080 0.000 1.088 309 I CA 1.697 62.905 61.300 -0.153 0.000 1.357 309 I CB -0.754 37.130 38.000 -0.193 0.000 1.051 309 I HN 0.286 nan 8.210 nan 0.000 0.409 310 T N 0.016 114.543 114.554 -0.045 0.000 2.684 310 T HA -0.284 4.111 4.350 0.074 0.000 0.267 310 T C 1.786 176.484 174.700 -0.003 0.000 1.036 310 T CA 1.788 63.877 62.100 -0.019 0.000 1.148 310 T CB -0.558 68.310 68.868 0.000 0.000 0.863 310 T HN 0.376 nan 8.240 nan 0.000 0.436 311 Y N 1.606 121.857 120.300 -0.081 0.000 2.200 311 Y HA -0.021 4.576 4.550 0.079 0.000 0.290 311 Y C 2.029 177.893 175.900 -0.059 0.000 1.137 311 Y CA 1.022 59.081 58.100 -0.070 0.000 1.163 311 Y CB -0.450 37.948 38.460 -0.104 0.000 0.988 311 Y HN 0.112 nan 8.280 nan 0.000 0.518 312 L N -0.631 120.570 121.223 -0.036 0.000 2.046 312 L HA -0.272 4.113 4.340 0.074 0.000 0.208 312 L C 2.545 179.335 176.870 -0.135 0.000 1.077 312 L CA 1.691 56.473 54.840 -0.097 0.000 0.747 312 L CB -0.527 41.489 42.059 -0.073 0.000 0.896 312 L HN 0.323 nan 8.230 nan 0.000 0.432 313 M N -0.972 118.567 119.600 -0.103 0.000 2.117 313 M HA -0.194 4.331 4.480 0.074 0.000 0.262 313 M C 2.298 178.556 176.300 -0.071 0.000 1.065 313 M CA 1.967 57.223 55.300 -0.073 0.000 1.114 313 M CB -0.556 32.010 32.600 -0.055 0.000 1.361 313 M HN 0.238 nan 8.290 nan 0.000 0.408 314 T N 1.076 115.560 114.554 -0.116 0.000 2.674 314 T HA -0.155 4.240 4.350 0.074 0.000 0.265 314 T C 1.675 176.330 174.700 -0.075 0.000 1.039 314 T CA 1.385 63.435 62.100 -0.083 0.000 1.150 314 T CB -0.387 68.397 68.868 -0.139 0.000 0.864 314 T HN 0.287 nan 8.240 nan 0.000 0.427 315 L N 1.274 122.295 121.223 -0.337 0.000 2.046 315 L HA -0.050 4.334 4.340 0.074 0.000 0.208 315 L C 2.436 179.338 176.870 0.053 0.000 1.077 315 L CA 1.987 56.671 54.840 -0.261 0.000 0.747 315 L CB -0.523 41.261 42.059 -0.458 0.000 0.896 315 L HN 0.286 nan 8.230 nan 0.000 0.432 316 E N -0.800 119.424 120.200 0.040 0.000 2.072 316 E HA -0.242 4.152 4.350 0.074 0.000 0.191 316 E C 1.597 178.295 176.600 0.162 0.000 0.985 316 E CA 1.386 57.860 56.400 0.124 0.000 0.801 316 E CB -0.067 29.635 29.700 0.004 0.000 0.750 316 E HN 0.537 nan 8.360 nan 0.000 0.452 317 D N -0.466 119.987 120.400 0.089 0.000 2.263 317 D HA -0.128 4.557 4.640 0.074 0.000 0.208 317 D C 0.962 177.246 176.300 -0.026 0.000 0.971 317 D CA 0.964 54.980 54.000 0.026 0.000 0.867 317 D CB -0.162 40.622 40.800 -0.026 0.000 0.929 317 D HN 0.381 nan 8.370 nan 0.000 0.492 318 H N -1.728 117.367 119.070 0.041 0.000 2.539 318 H HA 0.129 4.706 4.556 0.035 0.000 0.269 318 H C -0.324 175.025 175.328 0.035 0.000 0.980 318 H CA -0.059 56.003 56.048 0.023 0.000 1.152 318 H CB -0.080 29.646 29.762 -0.060 0.000 1.407 318 H HN 0.101 nan 8.280 nan 0.000 0.564 319 Y N 0.930 121.326 120.300 0.159 0.000 2.335 319 Y HA 0.087 4.689 4.550 0.088 0.000 0.331 319 Y C 0.590 176.632 175.900 0.236 0.000 1.094 319 Y CA -0.315 57.882 58.100 0.161 0.000 1.253 319 Y CB 0.363 38.862 38.460 0.065 0.000 1.203 319 Y HN 0.257 nan 8.280 nan 0.000 0.508 320 H N 2.407 121.589 119.070 0.186 0.000 2.819 320 H HA 0.179 4.779 4.556 0.074 0.000 0.303 320 H C 0.530 175.931 175.328 0.122 0.000 1.058 320 H CA -0.044 56.078 56.048 0.123 0.000 1.471 320 H CB 1.269 31.105 29.762 0.123 0.000 1.480 320 H HN 0.973 nan 8.280 nan 0.000 0.517 321 A N 3.438 126.363 122.820 0.175 0.000 2.015 321 A HA -0.173 4.191 4.320 0.074 0.000 0.219 321 A C 1.664 179.313 177.584 0.109 0.000 1.163 321 A CA 1.293 53.399 52.037 0.115 0.000 0.646 321 A CB -0.125 18.910 19.000 0.059 0.000 0.806 321 A HN 0.823 nan 8.150 nan 0.000 0.448 322 D N -0.566 119.904 120.400 0.118 0.000 2.324 322 D HA 0.117 4.801 4.640 0.074 0.000 0.235 322 D C -0.036 176.344 176.300 0.134 0.000 1.095 322 D CA 0.056 54.118 54.000 0.104 0.000 0.871 322 D CB -0.386 40.461 40.800 0.079 0.000 0.906 322 D HN 0.110 nan 8.370 nan 0.000 0.522 323 V N 0.704 120.719 119.914 0.167 0.000 2.459 323 V HA 0.513 4.678 4.120 0.074 0.000 0.295 323 V C 1.245 177.426 176.094 0.146 0.000 1.029 323 V CA -0.356 62.046 62.300 0.170 0.000 0.874 323 V CB 1.475 33.426 31.823 0.213 0.000 0.985 323 V HN 0.183 nan 8.190 nan 0.000 0.438 324 A N 3.672 126.572 122.820 0.133 0.000 1.929 324 A HA -0.093 4.272 4.320 0.074 0.000 0.216 324 A C 1.675 179.356 177.584 0.162 0.000 1.176 324 A CA 1.570 53.677 52.037 0.118 0.000 0.628 324 A CB -0.240 18.811 19.000 0.086 0.000 0.816 324 A HN 0.916 nan 8.150 nan 0.000 0.444 325 Y N -1.030 119.277 120.300 0.012 0.000 2.439 325 Y HA 0.203 4.796 4.550 0.072 0.000 0.281 325 Y C 0.934 176.731 175.900 -0.173 0.000 1.145 325 Y CA 0.566 58.627 58.100 -0.065 0.000 1.252 325 Y CB 0.152 38.440 38.460 -0.287 0.000 1.271 325 Y HN 0.342 nan 8.280 nan 0.000 0.516 326 H N 2.082 121.198 119.070 0.077 0.000 3.775 326 H HA 0.141 4.741 4.556 0.074 0.000 0.200 326 H C -0.732 174.646 175.328 0.083 0.000 1.655 326 H CA 0.065 56.053 56.048 -0.101 0.000 1.359 326 H CB -1.086 28.380 29.762 -0.494 0.000 1.643 326 H HN 0.400 nan 8.280 nan 0.000 0.706 327 N N -1.129 117.655 118.700 0.140 0.000 3.002 327 N HA 0.038 4.823 4.740 0.074 0.000 0.331 327 N C 1.055 176.493 175.510 -0.120 0.000 1.384 327 N CA -0.896 52.258 53.050 0.173 0.000 0.780 327 N CB 0.337 38.901 38.487 0.128 0.000 1.492 327 N HN 0.069 nan 8.380 nan 0.000 0.608 328 N N 0.217 118.807 118.700 -0.183 0.000 2.223 328 N HA -0.142 4.642 4.740 0.074 0.000 0.185 328 N C 1.270 176.590 175.510 -0.315 0.000 1.016 328 N CA 1.309 54.099 53.050 -0.433 0.000 0.863 328 N CB -0.610 37.760 38.487 -0.196 0.000 0.983 328 N HN 0.675 nan 8.380 nan 0.000 0.429 329 I N 0.459 120.934 120.570 -0.159 0.000 2.226 329 I HA -0.252 3.963 4.170 0.074 0.000 0.245 329 I C 2.627 178.710 176.117 -0.058 0.000 1.100 329 I CA 1.561 62.780 61.300 -0.136 0.000 1.374 329 I CB -0.569 37.346 38.000 -0.142 0.000 1.057 329 I HN 0.194 nan 8.210 nan 0.000 0.413 330 H N 1.420 120.398 119.070 -0.153 0.000 2.353 330 H HA -0.124 4.476 4.556 0.072 0.000 0.300 330 H C 2.175 177.310 175.328 -0.322 0.000 1.090 330 H CA 1.697 57.509 56.048 -0.394 0.000 1.327 330 H CB -0.030 29.360 29.762 -0.619 0.000 1.383 330 H HN 0.282 nan 8.280 nan 0.000 0.508 331 A N 1.122 123.663 122.820 -0.465 0.000 1.873 331 A HA -0.174 4.190 4.320 0.074 0.000 0.218 331 A C 2.687 180.060 177.584 -0.351 0.000 1.193 331 A CA 2.252 53.988 52.037 -0.502 0.000 0.629 331 A CB -1.606 16.821 19.000 -0.955 0.000 0.826 331 A HN 0.652 nan 8.150 nan 0.000 0.447 332 A N -0.298 122.333 122.820 -0.315 0.000 1.883 332 A HA -0.244 4.120 4.320 0.074 0.000 0.217 332 A C 1.890 179.340 177.584 -0.222 0.000 1.186 332 A CA 2.374 54.278 52.037 -0.223 0.000 0.624 332 A CB -0.795 18.087 19.000 -0.197 0.000 0.822 332 A HN 0.562 nan 8.150 nan 0.000 0.444 333 D N -0.416 119.824 120.400 -0.266 0.000 2.092 333 D HA -0.129 4.555 4.640 0.074 0.000 0.193 333 D C 1.878 177.978 176.300 -0.332 0.000 0.994 333 D CA 1.727 55.560 54.000 -0.279 0.000 0.828 333 D CB -0.270 40.359 40.800 -0.285 0.000 0.963 333 D HN 0.139 nan 8.370 nan 0.000 0.450 334 V N -0.037 119.622 119.914 -0.425 0.000 2.343 334 V HA -0.217 3.947 4.120 0.074 0.000 0.247 334 V C 2.714 178.676 176.094 -0.220 0.000 1.051 334 V CA 1.328 63.404 62.300 -0.373 0.000 1.036 334 V CB -0.444 31.087 31.823 -0.487 0.000 0.654 334 V HN 0.135 nan 8.190 nan 0.000 0.451 335 V N -0.226 119.590 119.914 -0.165 0.000 2.255 335 V HA -0.320 3.844 4.120 0.074 0.000 0.247 335 V C 2.538 178.623 176.094 -0.015 0.000 1.051 335 V CA 2.415 64.677 62.300 -0.062 0.000 1.018 335 V CB -0.672 31.128 31.823 -0.037 0.000 0.641 335 V HN 0.576 nan 8.190 nan 0.000 0.445 336 Q N -0.209 119.557 119.800 -0.057 0.000 2.124 336 Q HA -0.171 4.214 4.340 0.074 0.000 0.202 336 Q C 2.365 178.379 176.000 0.023 0.000 0.977 336 Q CA 2.163 57.966 55.803 0.000 0.000 0.850 336 Q CB -0.116 28.581 28.738 -0.069 0.000 0.901 336 Q HN 0.672 nan 8.270 nan 0.000 0.429 337 S N -0.014 115.620 115.700 -0.109 0.000 2.368 337 S HA -0.084 4.430 4.470 0.074 0.000 0.224 337 S C 1.985 176.667 174.600 0.138 0.000 1.029 337 S CA 1.495 59.626 58.200 -0.115 0.000 0.988 337 S CB -0.386 62.606 63.200 -0.347 0.000 0.838 337 S HN 0.454 nan 8.310 nan 0.000 0.462 338 T N 1.005 115.590 114.554 0.052 0.000 2.720 338 T HA -0.199 4.196 4.350 0.074 0.000 0.268 338 T C 1.731 176.504 174.700 0.122 0.000 1.037 338 T CA 1.949 64.084 62.100 0.058 0.000 1.144 338 T CB -0.526 68.343 68.868 0.003 0.000 0.864 338 T HN 0.612 nan 8.240 nan 0.000 0.444 339 H N 0.843 119.947 119.070 0.056 0.000 2.387 339 H HA -0.031 4.569 4.556 0.074 0.000 0.299 339 H C 1.956 177.354 175.328 0.117 0.000 1.099 339 H CA 1.467 57.558 56.048 0.072 0.000 1.315 339 H CB -0.560 29.234 29.762 0.054 0.000 1.380 339 H HN 0.166 nan 8.280 nan 0.000 0.513 340 V N 0.612 120.537 119.914 0.018 0.000 2.358 340 V HA -0.206 3.958 4.120 0.074 0.000 0.246 340 V C 2.724 178.887 176.094 0.114 0.000 1.047 340 V CA 1.674 64.004 62.300 0.050 0.000 1.035 340 V CB -0.586 31.436 31.823 0.331 0.000 0.658 340 V HN 0.416 nan 8.190 nan 0.000 0.452 341 L N -0.728 120.622 121.223 0.212 0.000 2.083 341 L HA -0.181 4.204 4.340 0.074 0.000 0.209 341 L C 2.420 179.421 176.870 0.218 0.000 1.083 341 L CA 1.437 56.415 54.840 0.230 0.000 0.752 341 L CB -0.515 41.640 42.059 0.160 0.000 0.899 341 L HN 0.316 nan 8.230 nan 0.000 0.433 342 L N -0.818 120.489 121.223 0.139 0.000 2.131 342 L HA -0.180 4.205 4.340 0.074 0.000 0.210 342 L C 2.319 179.252 176.870 0.105 0.000 1.092 342 L CA 1.006 55.933 54.840 0.146 0.000 0.759 342 L CB -0.271 41.848 42.059 0.099 0.000 0.903 342 L HN 0.187 nan 8.230 nan 0.000 0.435 343 S N -1.601 114.105 115.700 0.009 0.000 2.603 343 S HA -0.040 4.475 4.470 0.074 0.000 0.220 343 S C 0.917 175.526 174.600 0.015 0.000 0.967 343 S CA 0.088 58.273 58.200 -0.024 0.000 0.920 343 S CB -0.260 62.854 63.200 -0.144 0.000 0.773 343 S HN 0.334 nan 8.310 nan 0.000 0.529 344 T N 3.202 117.790 114.554 0.057 0.000 2.928 344 T HA 0.099 4.494 4.350 0.074 0.000 0.305 344 T C -1.673 173.035 174.700 0.013 0.000 1.035 344 T CA -1.530 60.596 62.100 0.044 0.000 1.145 344 T CB 0.727 69.648 68.868 0.088 0.000 0.963 344 T HN -0.002 nan 8.240 nan 0.000 0.545 345 P HA -0.086 nan 4.420 nan 0.000 0.216 345 P C 1.207 178.484 177.300 -0.039 0.000 1.150 345 P CA 1.151 64.236 63.100 -0.025 0.000 0.843 345 P CB -0.025 31.655 31.700 -0.035 0.000 0.787 346 A N -1.191 121.597 122.820 -0.054 0.000 2.131 346 A HA -0.111 4.253 4.320 0.074 0.000 0.220 346 A C 1.812 179.344 177.584 -0.087 0.000 1.158 346 A CA 1.260 53.248 52.037 -0.081 0.000 0.665 346 A CB -1.272 17.657 19.000 -0.118 0.000 0.795 346 A HN 0.208 nan 8.150 nan 0.000 0.460 347 L N -0.750 120.444 121.223 -0.049 0.000 2.910 347 L HA 0.199 4.584 4.340 0.074 0.000 0.252 347 L C 0.529 177.379 176.870 -0.033 0.000 1.195 347 L CA -0.317 54.493 54.840 -0.051 0.000 1.003 347 L CB 0.173 42.269 42.059 0.062 0.000 1.328 347 L HN 0.383 nan 8.230 nan 0.000 0.540 348 E N 1.184 121.367 120.200 -0.029 0.000 2.415 348 E HA 0.154 4.548 4.350 0.074 0.000 0.263 348 E C 1.170 177.751 176.600 -0.032 0.000 0.995 348 E CA 0.785 57.177 56.400 -0.014 0.000 0.915 348 E CB 0.660 30.351 29.700 -0.014 0.000 0.951 348 E HN 0.306 nan 8.360 nan 0.000 0.449 349 A N 2.854 125.669 122.820 -0.008 0.000 3.420 349 A HA -0.257 4.107 4.320 0.074 0.000 0.269 349 A C 1.285 178.837 177.584 -0.053 0.000 1.122 349 A CA 1.302 53.330 52.037 -0.015 0.000 1.023 349 A CB -2.060 16.927 19.000 -0.021 0.000 1.099 349 A HN 0.487 nan 8.150 nan 0.000 0.860 350 V N -1.593 118.247 119.914 -0.123 0.000 2.307 350 V HA -0.004 4.160 4.120 0.074 0.000 0.245 350 V C 1.375 177.283 176.094 -0.311 0.000 1.045 350 V CA 2.048 64.172 62.300 -0.294 0.000 1.024 350 V CB -0.498 31.011 31.823 -0.524 0.000 0.651 350 V HN 0.521 nan 8.190 nan 0.000 0.449 351 F N 0.654 120.618 119.950 0.023 0.000 2.377 351 F HA 0.452 5.024 4.527 0.076 0.000 0.328 351 F C 1.009 176.835 175.800 0.043 0.000 1.094 351 F CA -0.980 57.041 58.000 0.036 0.000 1.093 351 F CB 0.702 39.728 39.000 0.044 0.000 1.214 351 F HN 0.005 nan 8.300 nan 0.000 0.518 352 T N -2.025 112.697 114.554 0.280 0.000 2.828 352 T HA 0.127 4.522 4.350 0.074 0.000 0.290 352 T C 0.774 175.590 174.700 0.193 0.000 1.019 352 T CA -0.745 61.466 62.100 0.185 0.000 1.031 352 T CB 0.795 69.759 68.868 0.160 0.000 1.001 352 T HN 0.488 nan 8.240 nan 0.000 0.531 353 D N 0.156 120.660 120.400 0.173 0.000 2.123 353 D HA -0.091 4.594 4.640 0.074 0.000 0.196 353 D C 1.937 178.455 176.300 0.363 0.000 0.992 353 D CA 0.770 54.906 54.000 0.227 0.000 0.833 353 D CB -0.304 40.569 40.800 0.122 0.000 0.954 353 D HN 0.406 nan 8.370 nan 0.000 0.455 354 L N 1.289 122.745 121.223 0.389 0.000 2.083 354 L HA -0.160 4.224 4.340 0.074 0.000 0.209 354 L C 1.954 178.866 176.870 0.070 0.000 1.083 354 L CA 1.713 56.687 54.840 0.222 0.000 0.752 354 L CB -0.307 41.860 42.059 0.181 0.000 0.899 354 L HN -0.043 nan 8.230 nan 0.000 0.433 355 E N -0.738 119.523 120.200 0.101 0.000 2.152 355 E HA -0.175 4.220 4.350 0.074 0.000 0.192 355 E C 2.267 178.838 176.600 -0.048 0.000 0.983 355 E CA 1.266 57.680 56.400 0.023 0.000 0.818 355 E CB -0.107 29.634 29.700 0.068 0.000 0.758 355 E HN 0.545 nan 8.360 nan 0.000 0.467 356 I N 0.639 121.223 120.570 0.023 0.000 2.252 356 I HA -0.237 3.977 4.170 0.074 0.000 0.245 356 I C 2.352 178.468 176.117 -0.001 0.000 1.102 356 I CA 0.454 61.761 61.300 0.011 0.000 1.385 356 I CB -0.061 37.984 38.000 0.075 0.000 1.064 356 I HN 0.139 nan 8.210 nan 0.000 0.414 357 L N 1.112 122.334 121.223 -0.003 0.000 2.042 357 L HA -0.210 4.175 4.340 0.074 0.000 0.210 357 L C 2.526 179.426 176.870 0.049 0.000 1.076 357 L CA 2.250 57.059 54.840 -0.052 0.000 0.749 357 L CB -0.720 41.206 42.059 -0.222 0.000 0.893 357 L HN 0.209 nan 8.230 nan 0.000 0.432 358 A N -0.782 122.044 122.820 0.011 0.000 1.873 358 A HA -0.046 4.319 4.320 0.074 0.000 0.215 358 A C 2.446 180.092 177.584 0.103 0.000 1.186 358 A CA 1.676 53.755 52.037 0.070 0.000 0.616 358 A CB -1.173 17.837 19.000 0.017 0.000 0.823 358 A HN 0.554 nan 8.150 nan 0.000 0.442 359 A N -0.021 122.809 122.820 0.015 0.000 1.908 359 A HA -0.109 4.256 4.320 0.074 0.000 0.218 359 A C 2.139 179.752 177.584 0.049 0.000 1.181 359 A CA 1.631 53.661 52.037 -0.012 0.000 0.627 359 A CB -0.620 18.320 19.000 -0.101 0.000 0.818 359 A HN 0.500 nan 8.150 nan 0.000 0.445 360 I N -2.184 118.441 120.570 0.091 0.000 2.202 360 I HA -0.198 4.016 4.170 0.074 0.000 0.242 360 I C 2.345 178.598 176.117 0.227 0.000 1.091 360 I CA 1.505 62.894 61.300 0.147 0.000 1.368 360 I CB -0.349 37.743 38.000 0.153 0.000 1.058 360 I HN 0.422 nan 8.210 nan 0.000 0.410 361 F N 1.859 121.900 119.950 0.153 0.000 2.134 361 F HA -0.249 4.322 4.527 0.073 0.000 0.299 361 F C 2.484 178.344 175.800 0.100 0.000 1.097 361 F CA 1.327 59.431 58.000 0.174 0.000 1.264 361 F CB -0.419 38.712 39.000 0.219 0.000 1.001 361 F HN 0.018 nan 8.300 nan 0.000 0.479 362 A N -0.388 122.492 122.820 0.099 0.000 1.892 362 A HA -0.249 4.115 4.320 0.074 0.000 0.218 362 A C 2.387 179.960 177.584 -0.018 0.000 1.188 362 A CA 2.416 54.458 52.037 0.008 0.000 0.631 362 A CB -1.395 17.641 19.000 0.061 0.000 0.822 362 A HN 0.447 nan 8.150 nan 0.000 0.447 363 S N -0.255 115.441 115.700 -0.007 0.000 2.382 363 S HA -0.025 4.490 4.470 0.074 0.000 0.228 363 S C 2.287 176.921 174.600 0.056 0.000 1.027 363 S CA 1.165 59.353 58.200 -0.020 0.000 0.991 363 S CB -0.510 62.658 63.200 -0.053 0.000 0.823 363 S HN 0.833 nan 8.310 nan 0.000 0.469 364 A N 1.926 124.737 122.820 -0.015 0.000 1.902 364 A HA -0.058 4.306 4.320 0.074 0.000 0.217 364 A C 2.066 179.651 177.584 0.003 0.000 1.181 364 A CA 1.597 53.615 52.037 -0.031 0.000 0.623 364 A CB -0.700 18.269 19.000 -0.053 0.000 0.818 364 A HN 0.692 nan 8.150 nan 0.000 0.443 365 I N -3.132 117.354 120.570 -0.141 0.000 3.883 365 I HA 0.082 4.297 4.170 0.074 0.000 0.326 365 I C 1.866 177.940 176.117 -0.071 0.000 1.283 365 I CA 0.687 61.897 61.300 -0.149 0.000 1.161 365 I CB -0.500 37.252 38.000 -0.413 0.000 1.012 365 I HN 0.507 nan 8.210 nan 0.000 0.421 366 H N 0.628 119.668 119.070 -0.051 0.000 2.489 366 H HA -0.072 4.531 4.556 0.079 0.000 0.293 366 H C 0.074 175.267 175.328 -0.225 0.000 1.066 366 H CA 1.302 57.323 56.048 -0.045 0.000 1.305 366 H CB -0.075 29.690 29.762 0.004 0.000 1.386 366 H HN 0.392 nan 8.280 nan 0.000 0.551 367 D N 1.131 121.020 120.400 -0.852 0.000 2.563 367 D HA 0.117 4.802 4.640 0.074 0.000 0.237 367 D C -0.168 175.658 176.300 -0.790 0.000 1.282 367 D CA -0.276 53.084 54.000 -1.066 0.000 0.816 367 D CB 0.887 41.426 40.800 -0.434 0.000 1.066 367 D HN 0.109 nan 8.370 nan 0.000 0.501 368 V N 1.497 120.964 119.914 -0.746 0.000 2.599 368 V HA 0.005 4.169 4.120 0.074 0.000 0.300 368 V C 0.532 176.413 176.094 -0.355 0.000 1.034 368 V CA 0.682 62.387 62.300 -0.991 0.000 1.115 368 V CB 0.726 32.184 31.823 -0.609 0.000 0.934 368 V HN 0.355 nan 8.190 nan 0.000 0.485 369 D N 3.414 123.597 120.400 -0.362 0.000 2.835 369 D HA -0.210 4.475 4.640 0.074 0.000 0.230 369 D C -0.003 176.214 176.300 -0.140 0.000 1.130 369 D CA 1.108 55.064 54.000 -0.073 0.000 0.738 369 D CB -1.486 39.378 40.800 0.106 0.000 1.090 369 D HN 0.858 nan 8.370 nan 0.000 0.433 370 H N 0.006 118.902 119.070 -0.290 0.000 2.767 370 H HA 0.201 4.801 4.556 0.074 0.000 0.316 370 H C -1.517 173.579 175.328 -0.387 0.000 1.059 370 H CA -0.744 55.222 56.048 -0.137 0.000 1.461 370 H CB 1.404 31.137 29.762 -0.048 0.000 1.475 370 H HN 0.115 nan 8.280 nan 0.000 0.531 371 P HA 0.085 nan 4.420 nan 0.000 0.245 371 P C 0.610 177.987 177.300 0.128 0.000 1.206 371 P CA 1.164 64.262 63.100 -0.003 0.000 0.781 371 P CB 0.647 32.352 31.700 0.008 0.000 0.994 372 G N -0.261 108.726 108.800 0.311 0.000 2.131 372 G HA2 -0.127 3.877 3.960 0.074 0.000 0.223 372 G HA3 -0.127 3.877 3.960 0.074 0.000 0.223 372 G C -0.016 174.943 174.900 0.098 0.000 0.990 372 G CA 0.022 45.270 45.100 0.245 0.000 0.671 372 G HN 0.568 nan 8.290 nan 0.000 0.521 373 V N -2.104 117.820 119.914 0.017 0.000 3.040 373 V HA 0.962 5.127 4.120 0.074 0.000 0.312 373 V C 0.523 176.580 176.094 -0.062 0.000 1.115 373 V CA -0.144 62.065 62.300 -0.152 0.000 0.998 373 V CB 1.603 33.168 31.823 -0.431 0.000 1.042 373 V HN 1.404 nan 8.190 nan 0.000 0.433 374 S N 1.629 117.301 115.700 -0.048 0.000 2.614 374 S HA 0.291 4.806 4.470 0.074 0.000 0.265 374 S C 0.785 175.385 174.600 0.001 0.000 1.303 374 S CA -0.184 57.999 58.200 -0.027 0.000 1.000 374 S CB 0.604 63.768 63.200 -0.061 0.000 0.935 374 S HN 0.817 nan 8.310 nan 0.000 0.551 375 N N 1.914 120.593 118.700 -0.036 0.000 2.061 375 N HA -0.170 4.614 4.740 0.074 0.000 0.193 375 N C 2.082 177.590 175.510 -0.004 0.000 1.030 375 N CA 1.898 54.929 53.050 -0.031 0.000 0.856 375 N CB -0.579 37.881 38.487 -0.045 0.000 1.023 375 N HN 0.807 nan 8.380 nan 0.000 0.424 376 Q N 0.060 119.852 119.800 -0.012 0.000 2.096 376 Q HA -0.160 4.225 4.340 0.074 0.000 0.204 376 Q C 2.034 178.049 176.000 0.026 0.000 0.982 376 Q CA 1.093 56.889 55.803 -0.013 0.000 0.850 376 Q CB -1.119 27.594 28.738 -0.042 0.000 0.901 376 Q HN 0.427 nan 8.270 nan 0.000 0.422 377 F N 1.978 121.884 119.950 -0.074 0.000 2.095 377 F HA -0.145 4.424 4.527 0.069 0.000 0.298 377 F C 2.135 177.905 175.800 -0.050 0.000 1.104 377 F CA 1.199 59.166 58.000 -0.056 0.000 1.232 377 F CB -0.176 38.795 39.000 -0.049 0.000 0.987 377 F HN -0.053 nan 8.300 nan 0.000 0.475 378 L N -0.235 121.093 121.223 0.175 0.000 2.083 378 L HA -0.239 4.145 4.340 0.074 0.000 0.209 378 L C 2.448 179.291 176.870 -0.044 0.000 1.083 378 L CA 1.330 56.207 54.840 0.062 0.000 0.752 378 L CB -0.677 41.407 42.059 0.042 0.000 0.899 378 L HN 0.200 nan 8.230 nan 0.000 0.433 379 I N -0.041 120.502 120.570 -0.044 0.000 2.142 379 I HA -0.287 3.928 4.170 0.074 0.000 0.240 379 I C 2.133 178.190 176.117 -0.099 0.000 1.078 379 I CA 1.220 62.484 61.300 -0.060 0.000 1.343 379 I CB -0.406 37.567 38.000 -0.045 0.000 1.046 379 I HN 0.332 nan 8.210 nan 0.000 0.405 380 N N 0.375 118.993 118.700 -0.137 0.000 2.364 380 N HA -0.125 4.659 4.740 0.074 0.000 0.183 380 N C 1.697 177.074 175.510 -0.221 0.000 1.022 380 N CA 1.835 54.783 53.050 -0.170 0.000 0.883 380 N CB -0.513 37.862 38.487 -0.187 0.000 0.965 380 N HN 0.481 nan 8.380 nan 0.000 0.438 381 T N -2.710 111.668 114.554 -0.292 0.000 3.129 381 T HA 0.076 4.470 4.350 0.074 0.000 0.251 381 T C 0.588 175.200 174.700 -0.148 0.000 1.117 381 T CA -0.127 61.809 62.100 -0.273 0.000 1.034 381 T CB -0.268 68.369 68.868 -0.384 0.000 0.968 381 T HN 0.088 nan 8.240 nan 0.000 0.526 382 N N 1.709 120.339 118.700 -0.117 0.000 2.740 382 N HA -0.198 4.586 4.740 0.074 0.000 0.248 382 N C -0.006 175.465 175.510 -0.065 0.000 1.062 382 N CA 0.693 53.696 53.050 -0.079 0.000 0.704 382 N CB -1.652 36.794 38.487 -0.068 0.000 0.968 382 N HN 0.848 nan 8.380 nan 0.000 0.547 383 S N -1.112 114.551 115.700 -0.062 0.000 2.579 383 S HA 0.071 4.585 4.470 0.074 0.000 0.275 383 S C 1.251 175.820 174.600 -0.053 0.000 1.345 383 S CA 0.250 58.423 58.200 -0.045 0.000 1.031 383 S CB 1.444 64.629 63.200 -0.025 0.000 0.892 383 S HN 0.411 nan 8.310 nan 0.000 0.529 384 E N 1.351 121.517 120.200 -0.056 0.000 2.160 384 E HA -0.132 4.262 4.350 0.074 0.000 0.195 384 E C 1.700 178.241 176.600 -0.099 0.000 0.991 384 E CA 1.094 57.451 56.400 -0.072 0.000 0.810 384 E CB -0.206 29.454 29.700 -0.066 0.000 0.742 384 E HN 0.801 nan 8.360 nan 0.000 0.466 385 L N 0.070 121.234 121.223 -0.099 0.000 2.056 385 L HA -0.152 4.233 4.340 0.074 0.000 0.207 385 L C 2.595 179.459 176.870 -0.009 0.000 1.078 385 L CA 1.072 55.858 54.840 -0.091 0.000 0.749 385 L CB -0.395 41.579 42.059 -0.141 0.000 0.901 385 L HN 0.221 nan 8.230 nan 0.000 0.433 386 A N -0.177 122.632 122.820 -0.019 0.000 1.930 386 A HA -0.144 4.221 4.320 0.074 0.000 0.217 386 A C 2.186 179.762 177.584 -0.014 0.000 1.175 386 A CA 1.259 53.298 52.037 0.002 0.000 0.627 386 A CB -0.545 18.443 19.000 -0.020 0.000 0.815 386 A HN 0.372 nan 8.150 nan 0.000 0.443 387 L N -1.582 119.610 121.223 -0.051 0.000 2.109 387 L HA -0.130 4.255 4.340 0.074 0.000 0.207 387 L C 2.701 179.505 176.870 -0.110 0.000 1.086 387 L CA 1.483 56.283 54.840 -0.066 0.000 0.760 387 L CB -0.421 41.597 42.059 -0.068 0.000 0.910 387 L HN 0.550 nan 8.230 nan 0.000 0.437 388 M N -0.437 119.051 119.600 -0.186 0.000 2.108 388 M HA -0.238 4.286 4.480 0.074 0.000 0.261 388 M C 0.977 176.983 176.300 -0.489 0.000 1.066 388 M CA 2.013 57.077 55.300 -0.393 0.000 1.107 388 M CB -0.178 32.079 32.600 -0.571 0.000 1.356 388 M HN 0.111 nan 8.290 nan 0.000 0.406 389 Y N 0.621 120.904 120.300 -0.029 0.000 2.681 389 Y HA 0.375 4.964 4.550 0.066 0.000 0.267 389 Y C 0.186 176.074 175.900 -0.020 0.000 1.166 389 Y CA -0.903 57.186 58.100 -0.019 0.000 1.209 389 Y CB -0.646 37.802 38.460 -0.019 0.000 1.161 389 Y HN 0.323 nan 8.280 nan 0.000 0.534 390 N N 1.283 120.021 118.700 0.063 0.000 2.716 390 N HA -0.249 4.535 4.740 0.074 0.000 0.250 390 N C -0.660 174.874 175.510 0.039 0.000 1.033 390 N CA 1.478 54.549 53.050 0.036 0.000 0.727 390 N CB -1.040 37.467 38.487 0.033 0.000 0.950 390 N HN 0.523 nan 8.380 nan 0.000 0.541 391 D N -2.523 117.902 120.400 0.041 0.000 3.059 391 D HA -0.159 4.526 4.640 0.074 0.000 0.220 391 D C -0.715 175.598 176.300 0.021 0.000 1.169 391 D CA 1.565 55.578 54.000 0.021 0.000 0.902 391 D CB -1.527 39.273 40.800 0.000 0.000 1.116 391 D HN 0.512 nan 8.370 nan 0.000 0.417 392 S N -0.293 115.433 115.700 0.042 0.000 2.498 392 S HA 0.444 4.959 4.470 0.074 0.000 0.324 392 S C 0.340 174.939 174.600 -0.003 0.000 1.071 392 S CA -0.500 57.714 58.200 0.023 0.000 1.113 392 S CB 1.944 65.164 63.200 0.033 0.000 0.976 392 S HN 0.168 nan 8.310 nan 0.000 0.462 393 S N 1.474 117.161 115.700 -0.022 0.000 3.447 393 S HA -0.132 4.383 4.470 0.074 0.000 0.371 393 S C 1.345 175.878 174.600 -0.111 0.000 0.951 393 S CA 0.342 58.511 58.200 -0.051 0.000 1.269 393 S CB -1.547 61.625 63.200 -0.047 0.000 0.919 393 S HN 0.639 nan 8.310 nan 0.000 0.516 394 V N 0.686 120.556 119.914 -0.074 0.000 2.255 394 V HA -0.232 3.933 4.120 0.074 0.000 0.247 394 V C 2.243 178.233 176.094 -0.173 0.000 1.051 394 V CA 2.406 64.670 62.300 -0.060 0.000 1.018 394 V CB -0.439 31.382 31.823 -0.002 0.000 0.641 394 V HN 0.693 nan 8.190 nan 0.000 0.445 395 L N -0.567 120.535 121.223 -0.202 0.000 2.093 395 L HA -0.178 4.206 4.340 0.074 0.000 0.208 395 L C 2.614 179.153 176.870 -0.552 0.000 1.085 395 L CA 1.451 56.059 54.840 -0.386 0.000 0.755 395 L CB -0.424 41.425 42.059 -0.350 0.000 0.904 395 L HN 0.344 nan 8.230 nan 0.000 0.435 396 E N -0.199 119.859 120.200 -0.236 0.000 2.072 396 E HA -0.158 4.236 4.350 0.074 0.000 0.191 396 E C 1.961 178.469 176.600 -0.154 0.000 0.985 396 E CA 0.791 57.156 56.400 -0.059 0.000 0.801 396 E CB -0.192 29.538 29.700 0.050 0.000 0.750 396 E HN 0.339 nan 8.360 nan 0.000 0.452 397 N N 0.124 118.625 118.700 -0.331 0.000 2.137 397 N HA -0.212 4.573 4.740 0.074 0.000 0.190 397 N C 1.779 177.038 175.510 -0.418 0.000 1.017 397 N CA 1.353 54.084 53.050 -0.531 0.000 0.859 397 N CB -0.261 37.460 38.487 -1.276 0.000 1.002 397 N HN 0.264 nan 8.380 nan 0.000 0.428 398 H N 0.794 119.567 119.070 -0.496 0.000 2.357 398 H HA -0.027 4.556 4.556 0.046 0.000 0.301 398 H C 1.832 177.077 175.328 -0.138 0.000 1.082 398 H CA 1.628 57.548 56.048 -0.214 0.000 1.342 398 H CB -0.162 29.475 29.762 -0.209 0.000 1.389 398 H HN 0.287 nan 8.280 nan 0.000 0.511 399 H N 0.018 119.007 119.070 -0.135 0.000 2.352 399 H HA -0.118 4.480 4.556 0.070 0.000 0.299 399 H C 2.595 177.842 175.328 -0.134 0.000 1.097 399 H CA 1.511 57.450 56.048 -0.183 0.000 1.311 399 H CB -0.525 29.180 29.762 -0.095 0.000 1.377 399 H HN 0.350 nan 8.280 nan 0.000 0.504 400 L N 0.100 121.367 121.223 0.072 0.000 2.017 400 L HA -0.136 4.249 4.340 0.074 0.000 0.208 400 L C 2.920 179.932 176.870 0.236 0.000 1.073 400 L CA 1.001 55.936 54.840 0.159 0.000 0.745 400 L CB -0.542 41.654 42.059 0.228 0.000 0.894 400 L HN 0.218 nan 8.230 nan 0.000 0.432 401 A N -0.336 122.572 122.820 0.147 0.000 1.883 401 A HA -0.185 4.179 4.320 0.074 0.000 0.217 401 A C 2.318 179.972 177.584 0.116 0.000 1.186 401 A CA 2.169 54.314 52.037 0.180 0.000 0.624 401 A CB -0.941 18.186 19.000 0.212 0.000 0.822 401 A HN 0.204 nan 8.150 nan 0.000 0.444 402 V N -0.148 119.731 119.914 -0.058 0.000 2.358 402 V HA -0.131 4.034 4.120 0.074 0.000 0.246 402 V C 2.842 178.904 176.094 -0.053 0.000 1.047 402 V CA 1.768 64.001 62.300 -0.113 0.000 1.035 402 V CB -1.560 30.093 31.823 -0.283 0.000 0.658 402 V HN 0.630 nan 8.190 nan 0.000 0.452 403 G N -0.267 108.499 108.800 -0.057 0.000 2.529 403 G HA2 -0.292 3.712 3.960 0.074 0.000 0.219 403 G HA3 -0.292 3.712 3.960 0.074 0.000 0.219 403 G C 1.457 176.425 174.900 0.113 0.000 1.177 403 G CA 1.269 46.331 45.100 -0.064 0.000 0.773 403 G HN 0.465 nan 8.290 nan 0.000 0.573 404 F N 0.830 120.928 119.950 0.248 0.000 2.206 404 F HA 0.154 4.723 4.527 0.070 0.000 0.298 404 F C 2.504 178.416 175.800 0.187 0.000 1.090 404 F CA 1.326 59.487 58.000 0.267 0.000 1.323 404 F CB -0.153 38.962 39.000 0.191 0.000 1.028 404 F HN 0.044 nan 8.300 nan 0.000 0.492 405 K N 1.064 121.640 120.400 0.292 0.000 2.097 405 K HA -0.100 4.264 4.320 0.074 0.000 0.206 405 K C 1.809 178.487 176.600 0.131 0.000 1.049 405 K CA 1.334 57.725 56.287 0.173 0.000 0.933 405 K CB -0.684 31.880 32.500 0.106 0.000 0.717 405 K HN 0.259 nan 8.250 nan 0.000 0.442 406 L N 0.433 121.717 121.223 0.103 0.000 2.191 406 L HA -0.135 4.249 4.340 0.074 0.000 0.212 406 L C 1.972 178.984 176.870 0.236 0.000 1.103 406 L CA 0.720 55.596 54.840 0.059 0.000 0.769 406 L CB -0.417 41.574 42.059 -0.112 0.000 0.908 406 L HN 0.164 nan 8.230 nan 0.000 0.438 407 L N -0.637 120.797 121.223 0.352 0.000 2.349 407 L HA -0.227 4.158 4.340 0.074 0.000 0.220 407 L C 2.229 179.194 176.870 0.158 0.000 1.130 407 L CA 1.035 56.031 54.840 0.259 0.000 0.791 407 L CB -0.440 41.736 42.059 0.196 0.000 0.918 407 L HN 0.402 nan 8.230 nan 0.000 0.444 408 Q N -0.534 119.349 119.800 0.139 0.000 2.403 408 Q HA 0.065 4.449 4.340 0.074 0.000 0.203 408 Q C 0.287 176.332 176.000 0.074 0.000 0.932 408 Q CA 0.024 55.884 55.803 0.095 0.000 0.945 408 Q CB 0.327 29.117 28.738 0.087 0.000 1.045 408 Q HN 0.559 nan 8.270 nan 0.000 0.511 409 E N 1.405 121.652 120.200 0.078 0.000 2.376 409 E HA 0.028 4.423 4.350 0.074 0.000 0.254 409 E C -0.279 176.353 176.600 0.054 0.000 1.213 409 E CA -0.346 56.089 56.400 0.058 0.000 0.945 409 E CB 0.506 30.235 29.700 0.048 0.000 1.057 409 E HN -0.048 nan 8.360 nan 0.000 0.479 410 E N 1.566 121.791 120.200 0.042 0.000 2.498 410 E HA -0.132 4.262 4.350 0.074 0.000 0.252 410 E C -0.310 176.311 176.600 0.033 0.000 1.025 410 E CA 0.320 56.740 56.400 0.033 0.000 0.938 410 E CB -0.282 29.433 29.700 0.026 0.000 0.947 410 E HN 0.520 nan 8.360 nan 0.000 0.478 411 N N 2.882 121.600 118.700 0.030 0.000 2.735 411 N HA -0.231 4.553 4.740 0.074 0.000 0.248 411 N C -0.628 174.903 175.510 0.035 0.000 1.083 411 N CA 1.072 54.136 53.050 0.024 0.000 0.703 411 N CB -1.476 37.019 38.487 0.014 0.000 1.005 411 N HN 0.487 nan 8.380 nan 0.000 0.550 412 C N -1.084 118.252 119.300 0.060 0.000 3.228 412 C HA 0.249 4.754 4.460 0.074 0.000 0.290 412 C C 0.751 175.769 174.990 0.046 0.000 1.301 412 C CA -0.323 58.771 59.018 0.126 0.000 1.703 412 C CB -0.554 27.309 27.740 0.205 0.000 2.141 412 C HN 0.550 nan 8.230 nan 0.000 0.656 413 D N 2.049 122.441 120.400 -0.013 0.000 2.508 413 D HA 0.096 4.781 4.640 0.074 0.000 0.224 413 D C 1.373 177.559 176.300 -0.190 0.000 1.171 413 D CA -0.157 53.796 54.000 -0.079 0.000 1.006 413 D CB -0.247 40.552 40.800 -0.001 0.000 1.073 413 D HN 0.606 nan 8.370 nan 0.000 0.513 414 I N -1.324 118.979 120.570 -0.445 0.000 2.700 414 I HA -0.088 4.126 4.170 0.074 0.000 0.261 414 I C 0.527 176.340 176.117 -0.507 0.000 1.219 414 I CA 0.816 61.791 61.300 -0.542 0.000 1.463 414 I CB -0.355 37.159 38.000 -0.811 0.000 1.092 414 I HN 0.015 nan 8.210 nan 0.000 0.452 415 F N 2.141 121.990 119.950 -0.169 0.000 2.641 415 F HA 0.171 4.741 4.527 0.072 0.000 0.302 415 F C 2.384 178.145 175.800 -0.066 0.000 1.098 415 F CA -0.382 57.532 58.000 -0.144 0.000 1.318 415 F CB -0.678 38.201 39.000 -0.202 0.000 1.035 415 F HN 0.232 nan 8.300 nan 0.000 0.551 416 Q N 0.117 119.961 119.800 0.073 0.000 2.152 416 Q HA -0.219 4.165 4.340 0.074 0.000 0.206 416 Q C 0.831 176.874 176.000 0.072 0.000 0.985 416 Q CA 1.870 57.711 55.803 0.062 0.000 0.863 416 Q CB -0.433 28.323 28.738 0.031 0.000 0.904 416 Q HN 0.239 nan 8.270 nan 0.000 0.422 417 N N 0.102 118.855 118.700 0.088 0.000 2.322 417 N HA 0.154 4.939 4.740 0.074 0.000 0.194 417 N C -0.566 175.015 175.510 0.119 0.000 1.126 417 N CA 0.072 53.178 53.050 0.094 0.000 0.845 417 N CB 0.262 38.806 38.487 0.095 0.000 0.976 417 N HN 0.140 nan 8.380 nan 0.000 0.475 418 L N 0.840 122.142 121.223 0.130 0.000 2.418 418 L HA 0.158 4.542 4.340 0.074 0.000 0.265 418 L C 1.459 178.372 176.870 0.071 0.000 1.143 418 L CA -0.202 54.712 54.840 0.123 0.000 0.809 418 L CB 0.467 42.573 42.059 0.078 0.000 1.124 418 L HN 0.057 nan 8.230 nan 0.000 0.456 419 T N -1.438 113.154 114.554 0.064 0.000 2.802 419 T HA 0.096 4.491 4.350 0.074 0.000 0.305 419 T C 1.156 175.863 174.700 0.011 0.000 1.053 419 T CA -0.387 61.734 62.100 0.036 0.000 1.058 419 T CB 0.673 69.561 68.868 0.034 0.000 0.988 419 T HN 0.539 nan 8.240 nan 0.000 0.539 420 K N 1.076 121.478 120.400 0.002 0.000 2.032 420 K HA -0.119 4.246 4.320 0.074 0.000 0.209 420 K C 2.273 178.857 176.600 -0.027 0.000 1.048 420 K CA 1.933 58.212 56.287 -0.015 0.000 0.927 420 K CB -0.542 31.951 32.500 -0.012 0.000 0.712 420 K HN 0.749 nan 8.250 nan 0.000 0.441 421 K N 0.089 120.480 120.400 -0.016 0.000 2.097 421 K HA -0.176 4.188 4.320 0.074 0.000 0.206 421 K C 2.160 178.745 176.600 -0.025 0.000 1.049 421 K CA 1.583 57.858 56.287 -0.021 0.000 0.933 421 K CB -0.016 32.479 32.500 -0.009 0.000 0.717 421 K HN 0.304 nan 8.250 nan 0.000 0.442 422 Q N -0.106 119.687 119.800 -0.013 0.000 2.046 422 Q HA -0.124 4.260 4.340 0.074 0.000 0.200 422 Q C 2.192 178.135 176.000 -0.095 0.000 0.975 422 Q CA 1.402 57.193 55.803 -0.021 0.000 0.836 422 Q CB 0.004 28.759 28.738 0.029 0.000 0.896 422 Q HN 0.261 nan 8.270 nan 0.000 0.428 423 R N 0.353 120.789 120.500 -0.108 0.000 2.096 423 R HA -0.154 4.231 4.340 0.074 0.000 0.235 423 R C 2.275 178.476 176.300 -0.165 0.000 1.127 423 R CA 1.291 57.285 56.100 -0.178 0.000 0.968 423 R CB -0.076 30.150 30.300 -0.123 0.000 0.861 423 R HN 0.371 nan 8.270 nan 0.000 0.440 424 Q N -0.442 119.291 119.800 -0.113 0.000 2.079 424 Q HA -0.117 4.268 4.340 0.074 0.000 0.200 424 Q C 2.223 178.165 176.000 -0.097 0.000 0.974 424 Q CA 1.504 57.243 55.803 -0.105 0.000 0.840 424 Q CB -0.072 28.617 28.738 -0.083 0.000 0.898 424 Q HN 0.177 nan 8.270 nan 0.000 0.430 425 S N 0.687 116.338 115.700 -0.082 0.000 2.368 425 S HA -0.142 4.372 4.470 0.074 0.000 0.225 425 S C 1.877 176.450 174.600 -0.044 0.000 1.030 425 S CA 0.873 59.040 58.200 -0.055 0.000 0.999 425 S CB -0.187 62.997 63.200 -0.027 0.000 0.844 425 S HN 0.337 nan 8.310 nan 0.000 0.459 426 L N 1.762 122.919 121.223 -0.111 0.000 1.994 426 L HA -0.047 4.338 4.340 0.074 0.000 0.208 426 L C 2.502 179.338 176.870 -0.056 0.000 1.071 426 L CA 2.188 56.936 54.840 -0.154 0.000 0.745 426 L CB -0.607 41.211 42.059 -0.402 0.000 0.892 426 L HN 0.269 nan 8.230 nan 0.000 0.431 427 R N -0.152 120.301 120.500 -0.079 0.000 2.094 427 R HA -0.278 4.107 4.340 0.074 0.000 0.239 427 R C 2.511 178.841 176.300 0.051 0.000 1.137 427 R CA 2.361 58.456 56.100 -0.008 0.000 0.943 427 R CB -0.365 29.799 30.300 -0.227 0.000 0.850 427 R HN 0.395 nan 8.270 nan 0.000 0.433 428 K N -0.036 120.366 120.400 0.003 0.000 2.063 428 K HA -0.161 4.203 4.320 0.074 0.000 0.208 428 K C 2.182 178.858 176.600 0.127 0.000 1.048 428 K CA 1.973 58.284 56.287 0.040 0.000 0.928 428 K CB -0.070 32.425 32.500 -0.010 0.000 0.713 428 K HN 0.220 nan 8.250 nan 0.000 0.442 429 M N 0.174 119.862 119.600 0.147 0.000 2.117 429 M HA -0.181 4.343 4.480 0.074 0.000 0.262 429 M C 2.112 178.498 176.300 0.144 0.000 1.065 429 M CA 1.352 56.755 55.300 0.172 0.000 1.114 429 M CB -0.093 32.590 32.600 0.139 0.000 1.361 429 M HN 0.023 nan 8.290 nan 0.000 0.408 430 V N 0.629 120.652 119.914 0.182 0.000 2.295 430 V HA -0.267 3.898 4.120 0.074 0.000 0.246 430 V C 2.191 178.425 176.094 0.233 0.000 1.049 430 V CA 1.710 64.154 62.300 0.239 0.000 1.024 430 V CB -0.546 31.515 31.823 0.397 0.000 0.648 430 V HN 0.423 nan 8.190 nan 0.000 0.447 431 I N 0.174 120.892 120.570 0.247 0.000 2.127 431 I HA -0.273 3.942 4.170 0.074 0.000 0.241 431 I C 2.367 178.563 176.117 0.131 0.000 1.075 431 I CA 1.853 63.268 61.300 0.192 0.000 1.334 431 I CB -0.583 37.496 38.000 0.132 0.000 1.040 431 I HN 0.319 nan 8.210 nan 0.000 0.405 432 D N 0.902 121.374 120.400 0.121 0.000 2.123 432 D HA -0.169 4.516 4.640 0.074 0.000 0.196 432 D C 2.220 178.562 176.300 0.069 0.000 0.992 432 D CA 1.418 55.476 54.000 0.095 0.000 0.833 432 D CB -0.220 40.651 40.800 0.119 0.000 0.954 432 D HN 0.364 nan 8.370 nan 0.000 0.455 433 I N 0.265 120.878 120.570 0.072 0.000 2.202 433 I HA -0.213 4.002 4.170 0.074 0.000 0.242 433 I C 2.392 178.548 176.117 0.065 0.000 1.091 433 I CA 0.633 61.962 61.300 0.048 0.000 1.368 433 I CB -0.135 37.888 38.000 0.037 0.000 1.058 433 I HN -0.103 nan 8.210 nan 0.000 0.410 434 V N 1.076 121.049 119.914 0.097 0.000 2.358 434 V HA -0.241 3.924 4.120 0.074 0.000 0.246 434 V C 2.362 178.525 176.094 0.114 0.000 1.047 434 V CA 1.495 63.869 62.300 0.123 0.000 1.035 434 V CB -0.519 31.390 31.823 0.143 0.000 0.658 434 V HN 0.364 nan 8.190 nan 0.000 0.452 435 L N 0.410 121.684 121.223 0.085 0.000 2.191 435 L HA -0.140 4.245 4.340 0.074 0.000 0.212 435 L C 2.571 179.467 176.870 0.043 0.000 1.103 435 L CA 1.381 56.255 54.840 0.057 0.000 0.769 435 L CB -0.704 41.380 42.059 0.040 0.000 0.908 435 L HN 0.365 nan 8.230 nan 0.000 0.438 436 A N -0.192 122.648 122.820 0.034 0.000 2.168 436 A HA -0.129 4.235 4.320 0.074 0.000 0.215 436 A C 2.327 179.896 177.584 -0.026 0.000 1.152 436 A CA 1.569 53.600 52.037 -0.010 0.000 0.716 436 A CB -0.717 18.271 19.000 -0.020 0.000 0.794 436 A HN 0.514 nan 8.150 nan 0.000 0.465 437 T N -2.215 112.379 114.554 0.067 0.000 3.055 437 T HA -0.042 4.352 4.350 0.074 0.000 0.265 437 T C 0.686 175.493 174.700 0.178 0.000 1.111 437 T CA 0.450 62.643 62.100 0.156 0.000 1.118 437 T CB -0.501 68.514 68.868 0.245 0.000 0.909 437 T HN 0.356 nan 8.240 nan 0.000 0.501 438 D N 1.607 122.076 120.400 0.116 0.000 2.479 438 D HA -0.052 4.633 4.640 0.074 0.000 0.257 438 D C 1.209 177.570 176.300 0.101 0.000 1.230 438 D CA -0.109 53.950 54.000 0.098 0.000 0.912 438 D CB 0.569 41.398 40.800 0.048 0.000 1.130 438 D HN 0.026 nan 8.370 nan 0.000 0.515 439 M N 2.901 122.590 119.600 0.148 0.000 2.149 439 M HA -0.185 4.339 4.480 0.074 0.000 0.261 439 M C 2.155 178.570 176.300 0.191 0.000 1.064 439 M CA 1.160 56.596 55.300 0.226 0.000 1.102 439 M CB -1.626 31.025 32.600 0.084 0.000 1.369 439 M HN 0.561 nan 8.290 nan 0.000 0.408 440 S N -0.177 115.559 115.700 0.059 0.000 2.500 440 S HA -0.103 4.412 4.470 0.074 0.000 0.239 440 S C 1.424 176.084 174.600 0.099 0.000 0.989 440 S CA 0.787 59.020 58.200 0.054 0.000 0.951 440 S CB -0.473 62.724 63.200 -0.006 0.000 0.759 440 S HN 0.538 nan 8.310 nan 0.000 0.523 441 K N -0.016 120.436 120.400 0.088 0.000 2.446 441 K HA 0.167 4.532 4.320 0.074 0.000 0.203 441 K C 1.174 177.799 176.600 0.042 0.000 1.027 441 K CA 0.104 56.418 56.287 0.044 0.000 1.166 441 K CB -0.045 32.449 32.500 -0.010 0.000 0.869 441 K HN 0.534 nan 8.250 nan 0.000 0.504 442 H N 1.325 120.442 119.070 0.078 0.000 2.353 442 H HA -0.053 4.548 4.556 0.074 0.000 0.300 442 H C 1.825 177.214 175.328 0.102 0.000 1.090 442 H CA 1.795 57.920 56.048 0.128 0.000 1.327 442 H CB 0.293 30.277 29.762 0.370 0.000 1.383 442 H HN 0.010 nan 8.280 nan 0.000 0.508 443 M N 0.199 119.825 119.600 0.044 0.000 2.254 443 M HA -0.096 4.429 4.480 0.074 0.000 0.265 443 M C 1.618 177.887 176.300 -0.051 0.000 1.066 443 M CA 0.802 56.087 55.300 -0.026 0.000 1.123 443 M CB -0.633 32.022 32.600 0.091 0.000 1.388 443 M HN 0.374 nan 8.290 nan 0.000 0.425 444 N N 0.990 119.675 118.700 -0.024 0.000 2.084 444 N HA -0.072 4.712 4.740 0.074 0.000 0.190 444 N C 1.952 177.431 175.510 -0.051 0.000 1.030 444 N CA 1.171 54.206 53.050 -0.025 0.000 0.849 444 N CB -0.551 37.929 38.487 -0.011 0.000 1.012 444 N HN 0.349 nan 8.380 nan 0.000 0.423 445 L N 0.213 121.385 121.223 -0.086 0.000 2.056 445 L HA -0.111 4.274 4.340 0.074 0.000 0.207 445 L C 2.244 179.062 176.870 -0.087 0.000 1.078 445 L CA 0.606 55.393 54.840 -0.088 0.000 0.749 445 L CB -0.333 41.650 42.059 -0.128 0.000 0.901 445 L HN 0.134 nan 8.230 nan 0.000 0.433 446 L N 0.056 121.182 121.223 -0.161 0.000 2.093 446 L HA -0.104 4.281 4.340 0.074 0.000 0.208 446 L C 2.598 179.426 176.870 -0.070 0.000 1.085 446 L CA 1.908 56.660 54.840 -0.147 0.000 0.755 446 L CB -0.642 41.254 42.059 -0.272 0.000 0.904 446 L HN 0.126 nan 8.230 nan 0.000 0.435 447 A N -0.824 121.961 122.820 -0.058 0.000 1.933 447 A HA -0.210 4.154 4.320 0.074 0.000 0.218 447 A C 1.960 179.532 177.584 -0.020 0.000 1.175 447 A CA 1.915 53.936 52.037 -0.026 0.000 0.628 447 A CB -0.760 18.231 19.000 -0.015 0.000 0.814 447 A HN 0.517 nan 8.150 nan 0.000 0.444 448 D N -0.734 119.653 120.400 -0.022 0.000 2.149 448 D HA -0.066 4.619 4.640 0.074 0.000 0.201 448 D C 1.755 178.049 176.300 -0.011 0.000 0.972 448 D CA 0.772 54.764 54.000 -0.014 0.000 0.835 448 D CB -0.277 40.516 40.800 -0.012 0.000 0.966 448 D HN 0.328 nan 8.370 nan 0.000 0.476 449 L N 0.936 122.154 121.223 -0.009 0.000 2.141 449 L HA -0.073 4.312 4.340 0.074 0.000 0.209 449 L C 1.861 178.722 176.870 -0.014 0.000 1.094 449 L CA 1.562 56.404 54.840 0.003 0.000 0.763 449 L CB -0.104 41.973 42.059 0.030 0.000 0.908 449 L HN -0.142 nan 8.230 nan 0.000 0.437 450 K N -1.435 118.955 120.400 -0.016 0.000 2.057 450 K HA -0.099 4.266 4.320 0.074 0.000 0.206 450 K C 1.877 178.464 176.600 -0.021 0.000 1.050 450 K CA 1.727 58.003 56.287 -0.018 0.000 0.935 450 K CB -0.293 32.201 32.500 -0.011 0.000 0.715 450 K HN 0.345 nan 8.250 nan 0.000 0.439 451 T N 1.633 116.176 114.554 -0.018 0.000 2.788 451 T HA -0.148 4.246 4.350 0.074 0.000 0.268 451 T C 1.783 176.467 174.700 -0.026 0.000 1.044 451 T CA 1.207 63.296 62.100 -0.018 0.000 1.139 451 T CB -0.074 68.786 68.868 -0.013 0.000 0.867 451 T HN 0.190 nan 8.240 nan 0.000 0.454 452 M N 0.578 120.160 119.600 -0.029 0.000 2.229 452 M HA -0.065 4.459 4.480 0.074 0.000 0.264 452 M C 2.072 178.338 176.300 -0.057 0.000 1.063 452 M CA 1.146 56.422 55.300 -0.040 0.000 1.114 452 M CB -0.117 32.460 32.600 -0.038 0.000 1.387 452 M HN 0.073 nan 8.290 nan 0.000 0.420 453 V N 0.142 120.020 119.914 -0.059 0.000 2.379 453 V HA -0.235 3.929 4.120 0.074 0.000 0.245 453 V C 1.893 177.952 176.094 -0.059 0.000 1.044 453 V CA 1.890 64.147 62.300 -0.072 0.000 1.036 453 V CB -0.723 31.058 31.823 -0.070 0.000 0.664 453 V HN 0.486 nan 8.190 nan 0.000 0.453 454 E N 0.494 120.668 120.200 -0.044 0.000 2.160 454 E HA -0.184 4.211 4.350 0.074 0.000 0.195 454 E C 1.652 178.230 176.600 -0.038 0.000 0.991 454 E CA 1.773 58.150 56.400 -0.038 0.000 0.810 454 E CB -0.162 29.522 29.700 -0.027 0.000 0.742 454 E HN 0.757 nan 8.360 nan 0.000 0.466 455 T N -1.181 113.350 114.554 -0.039 0.000 3.258 455 T HA 0.182 4.577 4.350 0.074 0.000 0.263 455 T C 0.088 174.761 174.700 -0.046 0.000 0.983 455 T CA -0.562 61.516 62.100 -0.037 0.000 0.907 455 T CB 0.064 68.914 68.868 -0.029 0.000 1.096 455 T HN -0.108 nan 8.240 nan 0.000 0.556 456 K N 2.078 122.444 120.400 -0.056 0.000 2.416 456 K HA 0.165 4.530 4.320 0.074 0.000 0.283 456 K C -0.599 175.964 176.600 -0.062 0.000 1.037 456 K CA 0.019 56.265 56.287 -0.068 0.000 0.995 456 K CB 0.359 32.810 32.500 -0.082 0.000 0.938 456 K HN 0.295 nan 8.250 nan 0.000 0.475 457 K N 3.343 123.704 120.400 -0.064 0.000 2.270 457 K HA 0.284 4.648 4.320 0.074 0.000 0.255 457 K C -0.741 175.819 176.600 -0.068 0.000 0.936 457 K CA -0.978 55.274 56.287 -0.058 0.000 0.809 457 K CB 2.006 34.475 32.500 -0.051 0.000 1.131 457 K HN 0.447 nan 8.250 nan 0.000 0.427 458 V N -1.026 118.852 119.914 -0.061 0.000 2.850 458 V HA 0.588 4.753 4.120 0.074 0.000 0.315 458 V C 0.338 176.399 176.094 -0.055 0.000 1.064 458 V CA -0.746 61.516 62.300 -0.063 0.000 0.979 458 V CB 1.436 33.225 31.823 -0.057 0.000 1.039 458 V HN 0.922 nan 8.190 nan 0.000 0.452 459 T N -0.091 114.428 114.554 -0.058 0.000 2.814 459 T HA 0.312 4.706 4.350 0.074 0.000 0.284 459 T C 1.451 176.126 174.700 -0.041 0.000 0.998 459 T CA 0.280 62.350 62.100 -0.050 0.000 0.935 459 T CB 0.968 69.803 68.868 -0.055 0.000 1.167 459 T HN 1.466 nan 8.240 nan 0.000 0.545 460 S N 0.271 115.950 115.700 -0.035 0.000 2.402 460 S HA -0.106 4.409 4.470 0.074 0.000 0.229 460 S C 1.951 176.533 174.600 -0.030 0.000 1.021 460 S CA 1.005 59.188 58.200 -0.029 0.000 0.974 460 S CB -1.182 62.003 63.200 -0.025 0.000 0.800 460 S HN 0.960 nan 8.310 nan 0.000 0.484 461 S N 0.256 115.935 115.700 -0.033 0.000 2.701 461 S HA 0.490 5.004 4.470 0.074 0.000 0.220 461 S C 1.423 176.000 174.600 -0.037 0.000 0.954 461 S CA 0.198 58.378 58.200 -0.033 0.000 0.936 461 S CB -0.522 62.658 63.200 -0.033 0.000 0.777 461 S HN 1.492 nan 8.310 nan 0.000 0.518 462 G N 0.356 109.131 108.800 -0.041 0.000 2.141 462 G HA2 -0.233 3.771 3.960 0.074 0.000 0.242 462 G HA3 -0.233 3.771 3.960 0.074 0.000 0.242 462 G C 0.094 174.961 174.900 -0.055 0.000 0.982 462 G CA 0.163 45.238 45.100 -0.043 0.000 0.662 462 G HN 1.533 nan 8.290 nan 0.000 0.527 463 V N -2.690 117.185 119.914 -0.065 0.000 3.103 463 V HA 0.907 5.071 4.120 0.074 0.000 0.318 463 V C 0.697 176.729 176.094 -0.103 0.000 1.114 463 V CA -1.645 60.604 62.300 -0.085 0.000 1.020 463 V CB 1.935 33.705 31.823 -0.089 0.000 1.085 463 V HN 0.618 nan 8.190 nan 0.000 0.446 464 L N 1.927 123.070 121.223 -0.133 0.000 2.416 464 L HA 0.453 4.838 4.340 0.074 0.000 0.272 464 L C -0.264 176.515 176.870 -0.151 0.000 1.161 464 L CA 0.147 54.900 54.840 -0.146 0.000 0.845 464 L CB 0.880 42.833 42.059 -0.178 0.000 1.119 464 L HN 0.782 nan 8.230 nan 0.000 0.464 465 L N 6.318 127.470 121.223 -0.119 0.000 2.275 465 L HA 0.517 4.901 4.340 0.074 0.000 0.288 465 L C -1.100 175.710 176.870 -0.100 0.000 1.046 465 L CA 0.134 54.911 54.840 -0.104 0.000 0.805 465 L CB 0.757 42.771 42.059 -0.075 0.000 1.193 465 L HN 0.497 nan 8.230 nan 0.000 0.426 466 L N 5.472 126.634 121.223 -0.102 0.000 2.485 466 L HA 0.356 4.741 4.340 0.074 0.000 0.260 466 L C -0.032 176.814 176.870 -0.041 0.000 0.998 466 L CA -0.482 54.312 54.840 -0.077 0.000 0.883 466 L CB 1.426 43.418 42.059 -0.110 0.000 1.196 466 L HN 0.526 nan 8.230 nan 0.000 0.443 467 D N 1.113 121.500 120.400 -0.021 0.000 2.224 467 D HA -0.052 4.632 4.640 0.074 0.000 0.205 467 D C 0.427 176.741 176.300 0.024 0.000 0.965 467 D CA 1.112 55.111 54.000 -0.003 0.000 0.852 467 D CB 0.181 40.979 40.800 -0.002 0.000 0.947 467 D HN 0.665 nan 8.370 nan 0.000 0.494 468 N N -2.002 116.720 118.700 0.036 0.000 2.380 468 N HA 0.119 4.903 4.740 0.074 0.000 0.290 468 N C 0.318 175.894 175.510 0.111 0.000 1.236 468 N CA -0.879 52.217 53.050 0.076 0.000 0.780 468 N CB 0.872 39.399 38.487 0.066 0.000 1.438 468 N HN -0.245 nan 8.380 nan 0.000 0.491 469 Y N 0.607 120.930 120.300 0.038 0.000 2.181 469 Y HA -0.161 4.433 4.550 0.073 0.000 0.288 469 Y C 2.409 178.342 175.900 0.055 0.000 1.146 469 Y CA 2.012 60.143 58.100 0.052 0.000 1.164 469 Y CB -0.413 38.070 38.460 0.039 0.000 0.982 469 Y HN 0.693 nan 8.280 nan 0.000 0.515 470 S N -0.076 115.665 115.700 0.067 0.000 2.353 470 S HA -0.223 4.291 4.470 0.074 0.000 0.222 470 S C 1.717 176.269 174.600 -0.079 0.000 1.035 470 S CA 1.913 60.107 58.200 -0.010 0.000 1.025 470 S CB -0.522 62.712 63.200 0.057 0.000 0.902 470 S HN 0.612 nan 8.310 nan 0.000 0.440 471 D N 0.475 120.855 120.400 -0.033 0.000 2.144 471 D HA -0.026 4.658 4.640 0.074 0.000 0.200 471 D C 2.304 178.597 176.300 -0.011 0.000 0.978 471 D CA 0.861 54.849 54.000 -0.021 0.000 0.833 471 D CB -0.255 40.539 40.800 -0.011 0.000 0.961 471 D HN 0.385 nan 8.370 nan 0.000 0.470 472 R N -0.030 120.458 120.500 -0.020 0.000 2.070 472 R HA -0.083 4.301 4.340 0.074 0.000 0.233 472 R C 2.273 178.572 176.300 -0.002 0.000 1.137 472 R CA 0.650 56.810 56.100 0.100 0.000 0.945 472 R CB -0.369 30.002 30.300 0.119 0.000 0.845 472 R HN 0.120 nan 8.270 nan 0.000 0.430 473 I N 1.318 121.705 120.570 -0.305 0.000 2.286 473 I HA -0.240 3.975 4.170 0.074 0.000 0.248 473 I C 2.156 178.190 176.117 -0.138 0.000 1.115 473 I CA 1.546 62.645 61.300 -0.335 0.000 1.392 473 I CB -0.234 37.371 38.000 -0.658 0.000 1.065 473 I HN 0.140 nan 8.210 nan 0.000 0.418 474 Q N -0.632 119.112 119.800 -0.093 0.000 2.084 474 Q HA -0.169 4.216 4.340 0.074 0.000 0.202 474 Q C 2.275 178.301 176.000 0.042 0.000 0.978 474 Q CA 2.145 57.934 55.803 -0.023 0.000 0.844 474 Q CB -0.055 28.674 28.738 -0.015 0.000 0.898 474 Q HN 0.437 nan 8.270 nan 0.000 0.426 475 V N 0.631 120.602 119.914 0.096 0.000 2.295 475 V HA -0.287 3.878 4.120 0.074 0.000 0.246 475 V C 2.157 178.367 176.094 0.195 0.000 1.049 475 V CA 1.623 64.053 62.300 0.218 0.000 1.024 475 V CB -0.476 31.537 31.823 0.317 0.000 0.648 475 V HN 0.396 nan 8.190 nan 0.000 0.447 476 L N -0.735 120.514 121.223 0.043 0.000 2.046 476 L HA -0.245 4.139 4.340 0.074 0.000 0.208 476 L C 2.680 179.519 176.870 -0.050 0.000 1.077 476 L CA 1.623 56.411 54.840 -0.086 0.000 0.747 476 L CB -0.659 41.266 42.059 -0.223 0.000 0.896 476 L HN 0.380 nan 8.230 nan 0.000 0.432 477 Q N -0.088 119.695 119.800 -0.028 0.000 2.014 477 Q HA -0.227 4.157 4.340 0.074 0.000 0.207 477 Q C 2.075 178.072 176.000 -0.004 0.000 0.993 477 Q CA 1.737 57.530 55.803 -0.017 0.000 0.850 477 Q CB -0.223 28.505 28.738 -0.017 0.000 0.916 477 Q HN 0.511 nan 8.270 nan 0.000 0.417 478 N N 0.234 118.945 118.700 0.019 0.000 2.289 478 N HA -0.147 4.637 4.740 0.074 0.000 0.184 478 N C 1.730 177.108 175.510 -0.220 0.000 1.016 478 N CA 0.936 53.989 53.050 0.005 0.000 0.872 478 N CB -0.105 38.450 38.487 0.113 0.000 0.973 478 N HN 0.293 nan 8.380 nan 0.000 0.433 479 M N 0.692 120.149 119.600 -0.238 0.000 2.067 479 M HA -0.128 4.396 4.480 0.074 0.000 0.260 479 M C 1.834 177.922 176.300 -0.353 0.000 1.069 479 M CA 1.391 56.388 55.300 -0.505 0.000 1.117 479 M CB 0.069 32.552 32.600 -0.194 0.000 1.334 479 M HN -0.146 nan 8.290 nan 0.000 0.407 480 V N -0.373 119.433 119.914 -0.180 0.000 2.515 480 V HA -0.259 3.906 4.120 0.074 0.000 0.250 480 V C 2.320 178.347 176.094 -0.111 0.000 1.058 480 V CA 2.129 64.341 62.300 -0.146 0.000 1.064 480 V CB -1.279 30.480 31.823 -0.106 0.000 0.675 480 V HN 0.592 nan 8.190 nan 0.000 0.461 481 H N -0.465 118.506 119.070 -0.165 0.000 2.389 481 H HA -0.154 4.446 4.556 0.073 0.000 0.299 481 H C 2.239 177.487 175.328 -0.133 0.000 1.081 481 H CA 2.024 58.017 56.048 -0.093 0.000 1.345 481 H CB -0.527 29.209 29.762 -0.042 0.000 1.393 481 H HN 0.397 nan 8.280 nan 0.000 0.520 482 C N 0.260 119.314 119.300 -0.409 0.000 2.432 482 C HA -0.016 4.489 4.460 0.074 0.000 0.277 482 C C 3.113 178.026 174.990 -0.128 0.000 1.249 482 C CA 1.067 59.720 59.018 -0.608 0.000 1.725 482 C CB -1.346 25.590 27.740 -1.340 0.000 2.028 482 C HN 0.778 nan 8.230 nan 0.000 0.477 483 A N 0.202 122.950 122.820 -0.120 0.000 1.948 483 A HA -0.280 4.085 4.320 0.074 0.000 0.220 483 A C 1.856 179.397 177.584 -0.071 0.000 1.177 483 A CA 2.503 54.535 52.037 -0.010 0.000 0.636 483 A CB -0.674 18.263 19.000 -0.105 0.000 0.815 483 A HN 0.592 nan 8.150 nan 0.000 0.449 484 D N -0.441 119.900 120.400 -0.097 0.000 2.149 484 D HA -0.021 4.664 4.640 0.074 0.000 0.201 484 D C 1.091 177.450 176.300 0.099 0.000 0.972 484 D CA 0.739 54.737 54.000 -0.004 0.000 0.835 484 D CB -0.100 40.736 40.800 0.060 0.000 0.966 484 D HN 0.399 nan 8.370 nan 0.000 0.476 485 L N 0.757 122.005 121.223 0.041 0.000 3.036 485 L HA 0.201 4.586 4.340 0.074 0.000 0.237 485 L C 1.233 178.246 176.870 0.239 0.000 1.319 485 L CA -0.031 54.888 54.840 0.131 0.000 1.112 485 L CB 0.093 42.139 42.059 -0.022 0.000 1.480 485 L HN -0.003 nan 8.230 nan 0.000 0.506 486 S N -3.216 112.592 115.700 0.179 0.000 2.524 486 S HA 0.002 4.516 4.470 0.074 0.000 0.215 486 S C 1.196 175.762 174.600 -0.057 0.000 0.986 486 S CA -0.221 58.079 58.200 0.168 0.000 0.911 486 S CB -0.121 63.202 63.200 0.205 0.000 0.805 486 S HN 0.503 nan 8.310 nan 0.000 0.501 487 N N 3.178 121.833 118.700 -0.076 0.000 2.037 487 N HA -0.081 4.704 4.740 0.074 0.000 0.196 487 N C -1.322 174.021 175.510 -0.278 0.000 1.034 487 N CA 1.722 54.739 53.050 -0.054 0.000 0.861 487 N CB -1.005 37.558 38.487 0.126 0.000 1.039 487 N HN 0.404 nan 8.380 nan 0.000 0.427 488 P HA -0.084 nan 4.420 nan 0.000 0.228 488 P C 1.029 177.938 177.300 -0.653 0.000 1.151 488 P CA 1.233 63.553 63.100 -1.299 0.000 0.770 488 P CB -0.102 31.181 31.700 -0.695 0.000 0.786 489 T N -5.293 109.025 114.554 -0.392 0.000 3.065 489 T HA 0.112 4.506 4.350 0.074 0.000 0.252 489 T C 0.922 175.636 174.700 0.023 0.000 1.099 489 T CA 0.024 61.962 62.100 -0.269 0.000 1.063 489 T CB -0.261 68.277 68.868 -0.550 0.000 0.948 489 T HN -0.133 nan 8.240 nan 0.000 0.506 490 K N 2.455 122.865 120.400 0.018 0.000 2.168 490 K HA 0.367 4.732 4.320 0.074 0.000 0.258 490 K C -2.634 174.030 176.600 0.106 0.000 1.010 490 K CA -2.611 53.720 56.287 0.072 0.000 0.929 490 K CB 0.074 32.594 32.500 0.033 0.000 0.998 490 K HN 0.105 nan 8.250 nan 0.000 0.479 491 P HA -0.119 nan 4.420 nan 0.000 0.266 491 P C 0.936 178.290 177.300 0.091 0.000 1.186 491 P CA -0.021 63.132 63.100 0.090 0.000 0.767 491 P CB 0.376 32.127 31.700 0.086 0.000 0.820 492 L N 3.230 124.465 121.223 0.020 0.000 2.079 492 L HA -0.229 4.156 4.340 0.074 0.000 0.210 492 L C 2.231 179.026 176.870 -0.126 0.000 1.081 492 L CA 1.845 56.645 54.840 -0.067 0.000 0.752 492 L CB -1.277 40.608 42.059 -0.290 0.000 0.896 492 L HN 0.450 nan 8.230 nan 0.000 0.433 493 Q N -0.582 119.150 119.800 -0.112 0.000 2.124 493 Q HA -0.210 4.174 4.340 0.074 0.000 0.202 493 Q C 2.127 178.059 176.000 -0.114 0.000 0.977 493 Q CA 2.128 57.842 55.803 -0.148 0.000 0.850 493 Q CB -0.801 27.858 28.738 -0.132 0.000 0.901 493 Q HN 0.586 nan 8.270 nan 0.000 0.429 494 L N -0.219 121.016 121.223 0.020 0.000 2.072 494 L HA -0.115 4.270 4.340 0.074 0.000 0.205 494 L C 2.683 179.676 176.870 0.205 0.000 1.079 494 L CA 1.187 56.085 54.840 0.097 0.000 0.752 494 L CB -0.720 41.481 42.059 0.235 0.000 0.906 494 L HN 0.139 nan 8.230 nan 0.000 0.436 495 Y N 1.313 121.705 120.300 0.152 0.000 2.181 495 Y HA -0.206 4.388 4.550 0.073 0.000 0.288 495 Y C 2.681 178.706 175.900 0.210 0.000 1.146 495 Y CA 1.375 59.640 58.100 0.275 0.000 1.164 495 Y CB -0.351 38.233 38.460 0.206 0.000 0.982 495 Y HN 0.035 nan 8.280 nan 0.000 0.515 496 R N -0.069 120.414 120.500 -0.029 0.000 2.096 496 R HA -0.179 4.206 4.340 0.074 0.000 0.235 496 R C 2.228 178.456 176.300 -0.120 0.000 1.127 496 R CA 1.700 57.703 56.100 -0.162 0.000 0.968 496 R CB -0.394 29.725 30.300 -0.301 0.000 0.861 496 R HN 0.535 nan 8.270 nan 0.000 0.440 497 Q N -0.627 119.032 119.800 -0.236 0.000 2.124 497 Q HA -0.181 4.203 4.340 0.074 0.000 0.202 497 Q C 1.871 177.739 176.000 -0.220 0.000 0.977 497 Q CA 1.561 57.109 55.803 -0.426 0.000 0.850 497 Q CB -0.139 28.002 28.738 -0.994 0.000 0.901 497 Q HN 0.469 nan 8.270 nan 0.000 0.429 498 W N 0.302 121.659 121.300 0.096 0.000 2.388 498 W HA -0.150 4.553 4.660 0.071 0.000 0.294 498 W C 2.406 179.015 176.519 0.149 0.000 1.212 498 W CA 0.993 58.482 57.345 0.240 0.000 1.271 498 W CB -0.154 29.526 29.460 0.367 0.000 1.126 498 W HN 0.091 nan 8.180 nan 0.000 0.535 499 T N -0.034 114.683 114.554 0.272 0.000 2.674 499 T HA -0.204 4.191 4.350 0.074 0.000 0.265 499 T C 1.131 175.802 174.700 -0.048 0.000 1.039 499 T CA 1.702 63.827 62.100 0.041 0.000 1.150 499 T CB -0.605 68.246 68.868 -0.029 0.000 0.864 499 T HN 0.022 nan 8.240 nan 0.000 0.427 500 D N 0.990 121.374 120.400 -0.027 0.000 2.116 500 D HA -0.090 4.594 4.640 0.074 0.000 0.193 500 D C 2.400 178.661 176.300 -0.064 0.000 0.998 500 D CA 1.162 55.129 54.000 -0.055 0.000 0.836 500 D CB -0.227 40.530 40.800 -0.071 0.000 0.951 500 D HN 0.333 nan 8.370 nan 0.000 0.449 501 R N -0.226 120.274 120.500 -0.000 0.000 2.066 501 R HA -0.066 4.318 4.340 0.074 0.000 0.232 501 R C 2.352 178.656 176.300 0.006 0.000 1.131 501 R CA 0.533 56.670 56.100 0.062 0.000 0.955 501 R CB -0.317 30.100 30.300 0.195 0.000 0.851 501 R HN 0.135 nan 8.270 nan 0.000 0.432 502 I N 0.461 120.980 120.570 -0.085 0.000 2.394 502 I HA -0.205 4.009 4.170 0.074 0.000 0.251 502 I C 1.776 177.390 176.117 -0.838 0.000 1.136 502 I CA 1.472 62.416 61.300 -0.592 0.000 1.425 502 I CB 0.026 37.438 38.000 -0.980 0.000 1.079 502 I HN 0.118 nan 8.210 nan 0.000 0.425 503 M N -0.346 118.871 119.600 -0.638 0.000 2.200 503 M HA -0.150 4.374 4.480 0.074 0.000 0.265 503 M C 2.198 178.076 176.300 -0.702 0.000 1.066 503 M CA 1.360 56.195 55.300 -0.776 0.000 1.127 503 M CB -1.387 30.830 32.600 -0.638 0.000 1.379 503 M HN 0.354 nan 8.290 nan 0.000 0.420 504 E N 0.462 120.476 120.200 -0.309 0.000 2.038 504 E HA -0.257 4.138 4.350 0.074 0.000 0.195 504 E C 1.947 178.536 176.600 -0.019 0.000 1.000 504 E CA 1.605 57.962 56.400 -0.073 0.000 0.803 504 E CB -0.008 29.695 29.700 0.005 0.000 0.750 504 E HN 0.557 nan 8.360 nan 0.000 0.448 505 E N -0.664 119.515 120.200 -0.034 0.000 2.085 505 E HA -0.206 4.189 4.350 0.074 0.000 0.194 505 E C 1.911 178.616 176.600 0.176 0.000 0.994 505 E CA 1.181 57.625 56.400 0.073 0.000 0.801 505 E CB -0.118 29.639 29.700 0.095 0.000 0.743 505 E HN 0.220 nan 8.360 nan 0.000 0.453 506 F N 0.083 119.930 119.950 -0.171 0.000 2.102 506 F HA -0.167 4.402 4.527 0.071 0.000 0.298 506 F C 2.115 177.896 175.800 -0.031 0.000 1.105 506 F CA 0.905 58.809 58.000 -0.161 0.000 1.239 506 F CB -1.038 37.780 39.000 -0.303 0.000 0.991 506 F HN 0.115 nan 8.300 nan 0.000 0.474 507 F N 0.272 120.319 119.950 0.161 0.000 2.171 507 F HA -0.124 4.447 4.527 0.074 0.000 0.300 507 F C 2.432 178.249 175.800 0.027 0.000 1.090 507 F CA 0.774 58.807 58.000 0.056 0.000 1.293 507 F CB -1.310 37.699 39.000 0.014 0.000 1.013 507 F HN -0.066 nan 8.300 nan 0.000 0.486 508 R N 0.013 120.640 120.500 0.211 0.000 2.091 508 R HA -0.223 4.161 4.340 0.074 0.000 0.238 508 R C 2.213 178.545 176.300 0.053 0.000 1.136 508 R CA 1.628 57.796 56.100 0.113 0.000 0.959 508 R CB -0.664 29.687 30.300 0.086 0.000 0.856 508 R HN 0.399 nan 8.270 nan 0.000 0.437 509 Q N -0.060 119.748 119.800 0.014 0.000 2.050 509 Q HA -0.132 4.252 4.340 0.074 0.000 0.202 509 Q C 2.045 178.052 176.000 0.012 0.000 0.980 509 Q CA 1.821 57.557 55.803 -0.112 0.000 0.840 509 Q CB -0.237 28.379 28.738 -0.202 0.000 0.898 509 Q HN 0.430 nan 8.270 nan 0.000 0.424 510 G N 0.487 109.336 108.800 0.082 0.000 2.422 510 G HA2 -0.264 3.741 3.960 0.074 0.000 0.218 510 G HA3 -0.264 3.741 3.960 0.074 0.000 0.218 510 G C 0.967 175.921 174.900 0.091 0.000 1.146 510 G CA 0.985 46.148 45.100 0.106 0.000 0.769 510 G HN 0.367 nan 8.290 nan 0.000 0.547 511 D N 0.411 120.860 120.400 0.081 0.000 2.123 511 D HA -0.059 4.625 4.640 0.074 0.000 0.196 511 D C 2.681 179.032 176.300 0.084 0.000 0.992 511 D CA 0.631 54.669 54.000 0.065 0.000 0.833 511 D CB -0.183 40.651 40.800 0.056 0.000 0.954 511 D HN 0.254 nan 8.370 nan 0.000 0.455 512 R N 0.514 121.072 120.500 0.097 0.000 2.075 512 R HA -0.064 4.320 4.340 0.074 0.000 0.232 512 R C 2.212 178.633 176.300 0.200 0.000 1.126 512 R CA 0.851 57.038 56.100 0.145 0.000 0.963 512 R CB -0.123 30.270 30.300 0.153 0.000 0.858 512 R HN 0.341 nan 8.270 nan 0.000 0.435 513 E N 0.156 120.491 120.200 0.224 0.000 2.077 513 E HA -0.193 4.201 4.350 0.074 0.000 0.193 513 E C 2.123 178.789 176.600 0.110 0.000 0.989 513 E CA 0.871 57.389 56.400 0.197 0.000 0.800 513 E CB -0.053 29.761 29.700 0.190 0.000 0.746 513 E HN 0.205 nan 8.360 nan 0.000 0.452 514 R N 1.108 121.665 120.500 0.095 0.000 2.066 514 R HA -0.163 4.222 4.340 0.074 0.000 0.232 514 R C 2.032 178.371 176.300 0.064 0.000 1.131 514 R CA 1.447 57.591 56.100 0.073 0.000 0.955 514 R CB -0.010 30.335 30.300 0.075 0.000 0.851 514 R HN 0.161 nan 8.270 nan 0.000 0.432 515 E N -0.065 120.177 120.200 0.070 0.000 2.114 515 E HA -0.244 4.151 4.350 0.074 0.000 0.199 515 E C 1.847 178.476 176.600 0.048 0.000 1.008 515 E CA 1.630 58.066 56.400 0.059 0.000 0.810 515 E CB -0.013 29.727 29.700 0.068 0.000 0.739 515 E HN 0.337 nan 8.360 nan 0.000 0.456 516 R N -0.919 119.612 120.500 0.052 0.000 2.310 516 R HA 0.109 4.493 4.340 0.074 0.000 0.202 516 R C 1.152 177.462 176.300 0.016 0.000 0.933 516 R CA 0.465 56.583 56.100 0.030 0.000 1.054 516 R CB 0.554 30.867 30.300 0.022 0.000 0.985 516 R HN 0.232 nan 8.270 nan 0.000 0.489 517 G N 1.275 110.089 108.800 0.024 0.000 2.153 517 G HA2 -0.320 3.685 3.960 0.074 0.000 0.252 517 G HA3 -0.320 3.685 3.960 0.074 0.000 0.252 517 G C 0.180 175.086 174.900 0.010 0.000 0.994 517 G CA 0.175 45.285 45.100 0.016 0.000 0.698 517 G HN 0.186 nan 8.290 nan 0.000 0.521 518 M N 0.079 119.687 119.600 0.013 0.000 2.247 518 M HA 0.312 4.837 4.480 0.074 0.000 0.326 518 M C 0.819 177.132 176.300 0.022 0.000 1.134 518 M CA -0.265 55.038 55.300 0.005 0.000 1.136 518 M CB 0.657 33.255 32.600 -0.005 0.000 1.454 518 M HN 0.270 nan 8.290 nan 0.000 0.467 519 E N 1.596 121.804 120.200 0.014 0.000 2.414 519 E HA 0.128 4.522 4.350 0.074 0.000 0.263 519 E C -1.145 175.478 176.600 0.039 0.000 1.000 519 E CA -0.182 56.232 56.400 0.023 0.000 0.914 519 E CB 0.591 30.298 29.700 0.012 0.000 0.948 519 E HN 0.405 nan 8.360 nan 0.000 0.444 520 I N 3.146 123.744 120.570 0.048 0.000 2.441 520 I HA 0.015 4.229 4.170 0.074 0.000 0.287 520 I C 0.617 176.765 176.117 0.051 0.000 1.049 520 I CA -0.093 61.244 61.300 0.061 0.000 1.381 520 I CB 1.346 39.385 38.000 0.066 0.000 1.409 520 I HN 0.365 nan 8.210 nan 0.000 0.523 521 S N 7.071 122.800 115.700 0.048 0.000 2.585 521 S HA 0.203 4.718 4.470 0.074 0.000 0.273 521 S C -2.191 172.431 174.600 0.036 0.000 1.339 521 S CA -0.888 57.323 58.200 0.019 0.000 1.028 521 S CB 0.369 63.557 63.200 -0.021 0.000 0.906 521 S HN 0.382 nan 8.310 nan 0.000 0.528 522 P HA 0.011 nan 4.420 nan 0.000 0.261 522 P C 0.301 177.693 177.300 0.153 0.000 1.173 522 P CA 0.611 63.783 63.100 0.119 0.000 0.760 522 P CB 0.127 31.923 31.700 0.160 0.000 0.783 523 M N -0.138 119.544 119.600 0.135 0.000 2.908 523 M HA -0.208 4.317 4.480 0.074 0.000 0.191 523 M C 0.174 176.602 176.300 0.213 0.000 0.619 523 M CA 0.805 56.182 55.300 0.127 0.000 0.709 523 M CB -2.977 29.616 32.600 -0.012 0.000 2.554 523 M HN 0.380 nan 8.290 nan 0.000 0.356 524 C N -0.701 118.716 119.300 0.196 0.000 3.183 524 C HA 0.244 4.749 4.460 0.074 0.000 0.285 524 C C 0.995 176.171 174.990 0.310 0.000 1.313 524 C CA -0.464 58.718 59.018 0.273 0.000 1.711 524 C CB 0.166 27.963 27.740 0.095 0.000 2.135 524 C HN 0.469 nan 8.230 nan 0.000 0.651 525 D N 1.918 122.433 120.400 0.191 0.000 2.347 525 D HA 0.100 4.784 4.640 0.074 0.000 0.235 525 D C 1.162 177.324 176.300 -0.231 0.000 1.149 525 D CA 0.035 54.038 54.000 0.005 0.000 0.850 525 D CB 0.881 41.700 40.800 0.032 0.000 1.061 525 D HN 0.494 nan 8.370 nan 0.000 0.487 526 K N 3.409 123.402 120.400 -0.679 0.000 2.365 526 K HA -0.089 4.275 4.320 0.074 0.000 0.199 526 K C 0.715 176.921 176.600 -0.657 0.000 1.045 526 K CA 0.855 56.419 56.287 -1.205 0.000 0.962 526 K CB 0.041 31.752 32.500 -1.315 0.000 0.759 526 K HN 0.406 nan 8.250 nan 0.000 0.469 527 H N 0.243 119.179 119.070 -0.224 0.000 2.544 527 H HA 0.093 4.694 4.556 0.075 0.000 0.269 527 H C -0.036 175.249 175.328 -0.072 0.000 0.970 527 H CA 0.423 56.398 56.048 -0.122 0.000 1.219 527 H CB 0.196 29.911 29.762 -0.079 0.000 1.421 527 H HN 0.252 nan 8.280 nan 0.000 0.555 528 N N 0.563 119.276 118.700 0.022 0.000 2.707 528 N HA 0.401 5.185 4.740 0.074 0.000 0.249 528 N C -1.686 173.855 175.510 0.053 0.000 1.299 528 N CA -0.129 52.947 53.050 0.044 0.000 0.769 528 N CB 0.740 39.262 38.487 0.059 0.000 1.236 528 N HN 0.196 nan 8.380 nan 0.000 0.524 529 A N 1.058 123.914 122.820 0.060 0.000 2.512 529 A HA 0.564 4.928 4.320 0.074 0.000 0.294 529 A C -1.113 176.534 177.584 0.105 0.000 1.054 529 A CA -0.632 51.475 52.037 0.116 0.000 0.756 529 A CB 1.141 20.278 19.000 0.228 0.000 1.293 529 A HN 0.224 nan 8.150 nan 0.000 0.395 530 S N 2.007 117.760 115.700 0.089 0.000 2.488 530 S HA 0.300 4.815 4.470 0.074 0.000 0.310 530 S C 1.340 175.979 174.600 0.064 0.000 1.093 530 S CA -0.483 57.762 58.200 0.075 0.000 1.129 530 S CB 0.815 64.051 63.200 0.061 0.000 0.989 530 S HN 0.651 nan 8.310 nan 0.000 0.479 531 V N 3.856 123.817 119.914 0.079 0.000 2.295 531 V HA -0.177 3.987 4.120 0.074 0.000 0.246 531 V C 2.073 178.165 176.094 -0.003 0.000 1.049 531 V CA 1.871 64.190 62.300 0.032 0.000 1.024 531 V CB -0.483 31.384 31.823 0.073 0.000 0.648 531 V HN 0.611 nan 8.190 nan 0.000 0.447 532 E N 0.088 120.342 120.200 0.090 0.000 2.072 532 E HA -0.199 4.196 4.350 0.074 0.000 0.191 532 E C 2.205 178.855 176.600 0.083 0.000 0.985 532 E CA 1.223 57.724 56.400 0.169 0.000 0.801 532 E CB -0.296 29.536 29.700 0.221 0.000 0.750 532 E HN 0.519 nan 8.360 nan 0.000 0.452 533 K N 0.188 120.631 120.400 0.071 0.000 2.097 533 K HA -0.053 4.312 4.320 0.074 0.000 0.205 533 K C 1.937 178.579 176.600 0.070 0.000 1.050 533 K CA 1.346 57.678 56.287 0.074 0.000 0.938 533 K CB 0.050 32.592 32.500 0.069 0.000 0.718 533 K HN -0.002 nan 8.250 nan 0.000 0.442 534 S N 0.713 116.430 115.700 0.029 0.000 2.406 534 S HA -0.071 4.443 4.470 0.074 0.000 0.228 534 S C 1.696 176.316 174.600 0.033 0.000 1.020 534 S CA 0.606 58.814 58.200 0.014 0.000 0.965 534 S CB -0.069 63.087 63.200 -0.072 0.000 0.798 534 S HN 0.306 nan 8.310 nan 0.000 0.488 535 Q N 1.025 120.795 119.800 -0.051 0.000 2.084 535 Q HA -0.011 4.374 4.340 0.074 0.000 0.202 535 Q C 2.442 178.526 176.000 0.139 0.000 0.978 535 Q CA 1.009 56.798 55.803 -0.024 0.000 0.844 535 Q CB -0.851 27.555 28.738 -0.553 0.000 0.898 535 Q HN 0.442 nan 8.270 nan 0.000 0.426 536 V N 0.347 120.332 119.914 0.119 0.000 2.343 536 V HA -0.195 3.969 4.120 0.074 0.000 0.247 536 V C 2.308 178.508 176.094 0.176 0.000 1.051 536 V CA 1.929 64.321 62.300 0.154 0.000 1.036 536 V CB -1.245 30.661 31.823 0.138 0.000 0.654 536 V HN 0.426 nan 8.190 nan 0.000 0.451 537 G N -0.745 108.190 108.800 0.226 0.000 2.421 537 G HA2 -0.297 3.707 3.960 0.074 0.000 0.216 537 G HA3 -0.297 3.707 3.960 0.074 0.000 0.216 537 G C 1.534 176.681 174.900 0.412 0.000 1.171 537 G CA 0.927 46.239 45.100 0.353 0.000 0.775 537 G HN 0.434 nan 8.290 nan 0.000 0.543 538 F N 1.658 121.706 119.950 0.163 0.000 2.091 538 F HA -0.071 4.501 4.527 0.075 0.000 0.299 538 F C 2.460 178.322 175.800 0.104 0.000 1.103 538 F CA 1.037 59.117 58.000 0.134 0.000 1.228 538 F CB -0.414 38.639 39.000 0.087 0.000 0.984 538 F HN 0.122 nan 8.300 nan 0.000 0.477 539 I N -0.110 120.481 120.570 0.036 0.000 2.202 539 I HA -0.295 3.920 4.170 0.074 0.000 0.242 539 I C 2.150 178.253 176.117 -0.023 0.000 1.091 539 I CA 1.620 62.879 61.300 -0.069 0.000 1.368 539 I CB -0.590 37.435 38.000 0.042 0.000 1.058 539 I HN 0.035 nan 8.210 nan 0.000 0.410 540 D N 0.086 120.477 120.400 -0.014 0.000 2.117 540 D HA -0.187 4.498 4.640 0.074 0.000 0.197 540 D C 1.899 178.061 176.300 -0.229 0.000 0.987 540 D CA 1.797 55.686 54.000 -0.185 0.000 0.829 540 D CB -0.174 40.430 40.800 -0.327 0.000 0.961 540 D HN 0.405 nan 8.370 nan 0.000 0.460 541 Y N -1.079 119.252 120.300 0.052 0.000 2.458 541 Y HA 0.278 4.872 4.550 0.074 0.000 0.254 541 Y C 1.814 177.731 175.900 0.028 0.000 1.120 541 Y CA -0.013 58.126 58.100 0.066 0.000 1.282 541 Y CB 0.692 39.216 38.460 0.106 0.000 1.109 541 Y HN -0.108 nan 8.280 nan 0.000 0.526 542 I N -2.884 117.711 120.570 0.041 0.000 3.814 542 I HA -0.046 4.168 4.170 0.074 0.000 0.264 542 I C 1.648 177.655 176.117 -0.183 0.000 1.145 542 I CA 0.282 61.480 61.300 -0.168 0.000 1.375 542 I CB 0.033 37.690 38.000 -0.571 0.000 1.638 542 I HN -0.263 nan 8.210 nan 0.000 0.432 543 V N 0.881 120.589 119.914 -0.344 0.000 2.323 543 V HA -0.237 3.927 4.120 0.074 0.000 0.244 543 V C 2.440 178.569 176.094 0.059 0.000 1.041 543 V CA 2.052 64.216 62.300 -0.226 0.000 1.025 543 V CB -0.858 30.678 31.823 -0.478 0.000 0.656 543 V HN 0.483 nan 8.190 nan 0.000 0.451 544 H N 0.932 119.980 119.070 -0.037 0.000 2.357 544 H HA -0.069 4.532 4.556 0.074 0.000 0.301 544 H C -0.122 175.247 175.328 0.068 0.000 1.082 544 H CA 1.931 57.998 56.048 0.032 0.000 1.342 544 H CB -0.844 28.909 29.762 -0.015 0.000 1.389 544 H HN 0.324 nan 8.280 nan 0.000 0.511 545 P HA -0.138 nan 4.420 nan 0.000 0.216 545 P C 1.978 179.326 177.300 0.079 0.000 1.153 545 P CA 0.755 63.941 63.100 0.143 0.000 0.848 545 P CB -0.128 31.654 31.700 0.138 0.000 0.787 546 L N -1.635 119.633 121.223 0.076 0.000 1.994 546 L HA -0.094 4.291 4.340 0.074 0.000 0.208 546 L C 2.118 178.949 176.870 -0.065 0.000 1.071 546 L CA 1.895 56.732 54.840 -0.005 0.000 0.745 546 L CB -1.389 40.662 42.059 -0.013 0.000 0.892 546 L HN -0.049 nan 8.230 nan 0.000 0.431 547 W N 0.141 121.406 121.300 -0.059 0.000 2.418 547 W HA -0.098 4.606 4.660 0.073 0.000 0.292 547 W C 2.686 179.170 176.519 -0.058 0.000 1.213 547 W CA 1.410 58.719 57.345 -0.059 0.000 1.283 547 W CB -0.112 29.258 29.460 -0.151 0.000 1.119 547 W HN 0.288 nan 8.180 nan 0.000 0.542 548 E N -0.348 119.867 120.200 0.025 0.000 2.110 548 E HA -0.203 4.191 4.350 0.074 0.000 0.193 548 E C 1.774 178.394 176.600 0.033 0.000 0.988 548 E CA 1.956 58.335 56.400 -0.034 0.000 0.804 548 E CB -0.086 29.548 29.700 -0.109 0.000 0.745 548 E HN 0.125 nan 8.360 nan 0.000 0.458 549 T N 0.654 115.231 114.554 0.039 0.000 2.777 549 T HA -0.170 4.225 4.350 0.074 0.000 0.266 549 T C 1.272 175.990 174.700 0.030 0.000 1.040 549 T CA 1.057 63.171 62.100 0.023 0.000 1.141 549 T CB -0.471 68.408 68.868 0.018 0.000 0.868 549 T HN 0.431 nan 8.240 nan 0.000 0.444 550 W N 2.167 123.388 121.300 -0.133 0.000 2.358 550 W HA -0.115 4.591 4.660 0.076 0.000 0.303 550 W C 2.537 179.021 176.519 -0.058 0.000 1.208 550 W CA 1.224 58.473 57.345 -0.160 0.000 1.274 550 W CB -0.515 28.720 29.460 -0.376 0.000 1.138 550 W HN 0.308 nan 8.180 nan 0.000 0.515 551 A N 0.814 123.719 122.820 0.142 0.000 1.948 551 A HA -0.271 4.093 4.320 0.074 0.000 0.220 551 A C 1.639 179.218 177.584 -0.009 0.000 1.177 551 A CA 2.292 54.375 52.037 0.077 0.000 0.636 551 A CB -1.043 18.027 19.000 0.116 0.000 0.815 551 A HN 0.265 nan 8.150 nan 0.000 0.449 552 D N -0.732 119.650 120.400 -0.030 0.000 2.149 552 D HA -0.080 4.604 4.640 0.074 0.000 0.201 552 D C 1.805 178.028 176.300 -0.128 0.000 0.972 552 D CA 0.952 54.920 54.000 -0.054 0.000 0.835 552 D CB -0.342 40.418 40.800 -0.066 0.000 0.966 552 D HN 0.361 nan 8.370 nan 0.000 0.476 553 L N 0.695 121.769 121.223 -0.249 0.000 2.083 553 L HA -0.118 4.267 4.340 0.074 0.000 0.209 553 L C 1.744 178.390 176.870 -0.373 0.000 1.083 553 L CA 1.225 55.852 54.840 -0.355 0.000 0.752 553 L CB 0.033 41.755 42.059 -0.561 0.000 0.899 553 L HN 0.039 nan 8.230 nan 0.000 0.433 554 V N -3.662 116.001 119.914 -0.420 0.000 3.121 554 V HA 0.204 4.368 4.120 0.074 0.000 0.344 554 V C 0.896 176.907 176.094 -0.139 0.000 1.390 554 V CA -0.723 61.393 62.300 -0.308 0.000 1.177 554 V CB -1.313 30.276 31.823 -0.390 0.000 1.163 554 V HN 0.327 nan 8.190 nan 0.000 0.484 555 H N 4.083 123.052 119.070 -0.168 0.000 3.140 555 H HA 0.116 4.716 4.556 0.074 0.000 0.316 555 H C -1.710 173.566 175.328 -0.087 0.000 0.986 555 H CA 0.158 56.142 56.048 -0.107 0.000 1.397 555 H CB 1.902 31.610 29.762 -0.091 0.000 1.377 555 H HN 0.361 nan 8.280 nan 0.000 0.585 556 P HA 0.098 nan 4.420 nan 0.000 0.263 556 P C 0.249 177.370 177.300 -0.299 0.000 1.448 556 P CA -0.170 62.495 63.100 -0.726 0.000 0.983 556 P CB 0.404 31.673 31.700 -0.717 0.000 1.481 557 D N 1.486 121.773 120.400 -0.187 0.000 2.190 557 D HA -0.134 4.551 4.640 0.074 0.000 0.200 557 D C 1.626 177.872 176.300 -0.090 0.000 0.992 557 D CA 1.526 55.458 54.000 -0.113 0.000 0.854 557 D CB -0.370 40.386 40.800 -0.073 0.000 0.936 557 D HN 0.247 nan 8.370 nan 0.000 0.462 558 A N 0.013 122.794 122.820 -0.065 0.000 2.423 558 A HA 0.084 4.449 4.320 0.074 0.000 0.246 558 A C 1.787 179.318 177.584 -0.087 0.000 1.278 558 A CA -0.040 51.973 52.037 -0.041 0.000 0.903 558 A CB 0.125 19.223 19.000 0.164 0.000 0.997 558 A HN -0.030 nan 8.150 nan 0.000 0.510 559 Q N 1.172 120.915 119.800 -0.096 0.000 2.096 559 Q HA -0.192 4.192 4.340 0.074 0.000 0.204 559 Q C 1.054 176.999 176.000 -0.092 0.000 0.982 559 Q CA 2.370 58.127 55.803 -0.078 0.000 0.850 559 Q CB -0.228 28.460 28.738 -0.083 0.000 0.901 559 Q HN 0.601 nan 8.270 nan 0.000 0.422 560 D N -0.497 119.834 120.400 -0.114 0.000 2.219 560 D HA -0.089 4.595 4.640 0.074 0.000 0.205 560 D C 1.855 178.054 176.300 -0.168 0.000 0.970 560 D CA 0.960 54.894 54.000 -0.110 0.000 0.851 560 D CB -0.001 40.744 40.800 -0.092 0.000 0.943 560 D HN 0.390 nan 8.370 nan 0.000 0.488 561 I N 0.375 120.771 120.570 -0.289 0.000 2.252 561 I HA -0.235 3.980 4.170 0.074 0.000 0.245 561 I C 2.304 178.212 176.117 -0.348 0.000 1.102 561 I CA 0.504 61.522 61.300 -0.471 0.000 1.385 561 I CB -0.035 37.464 38.000 -0.835 0.000 1.064 561 I HN -0.015 nan 8.210 nan 0.000 0.414 562 L N 0.639 121.726 121.223 -0.227 0.000 2.109 562 L HA -0.180 4.204 4.340 0.074 0.000 0.207 562 L C 1.914 178.739 176.870 -0.074 0.000 1.086 562 L CA 1.870 56.620 54.840 -0.150 0.000 0.760 562 L CB -0.753 41.258 42.059 -0.080 0.000 0.910 562 L HN 0.149 nan 8.230 nan 0.000 0.437 563 D N -1.050 119.316 120.400 -0.057 0.000 2.092 563 D HA -0.187 4.497 4.640 0.074 0.000 0.193 563 D C 2.050 178.345 176.300 -0.008 0.000 0.994 563 D CA 1.989 55.980 54.000 -0.015 0.000 0.828 563 D CB -0.338 40.451 40.800 -0.018 0.000 0.963 563 D HN 0.296 nan 8.370 nan 0.000 0.450 564 T N 1.238 115.769 114.554 -0.038 0.000 2.720 564 T HA -0.169 4.226 4.350 0.074 0.000 0.268 564 T C 1.893 176.590 174.700 -0.005 0.000 1.037 564 T CA 0.643 62.735 62.100 -0.014 0.000 1.144 564 T CB -0.379 68.478 68.868 -0.019 0.000 0.864 564 T HN 0.027 nan 8.240 nan 0.000 0.444 565 L N 1.426 122.612 121.223 -0.061 0.000 2.012 565 L HA -0.101 4.284 4.340 0.074 0.000 0.210 565 L C 2.294 179.203 176.870 0.065 0.000 1.073 565 L CA 1.847 56.657 54.840 -0.051 0.000 0.748 565 L CB -0.711 41.277 42.059 -0.118 0.000 0.891 565 L HN 0.279 nan 8.230 nan 0.000 0.431 566 E N -0.744 119.508 120.200 0.087 0.000 2.077 566 E HA -0.216 4.178 4.350 0.074 0.000 0.193 566 E C 1.811 178.480 176.600 0.115 0.000 0.989 566 E CA 1.252 57.718 56.400 0.110 0.000 0.800 566 E CB -0.159 29.602 29.700 0.102 0.000 0.746 566 E HN 0.546 nan 8.360 nan 0.000 0.452 567 D N 0.652 121.115 120.400 0.104 0.000 2.104 567 D HA -0.143 4.542 4.640 0.074 0.000 0.194 567 D C 1.634 178.052 176.300 0.197 0.000 0.994 567 D CA 0.928 55.003 54.000 0.125 0.000 0.830 567 D CB -0.412 40.444 40.800 0.093 0.000 0.959 567 D HN 0.077 nan 8.370 nan 0.000 0.452 568 N N 0.529 119.357 118.700 0.214 0.000 2.223 568 N HA -0.129 4.656 4.740 0.074 0.000 0.185 568 N C 1.702 177.501 175.510 0.483 0.000 1.016 568 N CA 0.411 53.676 53.050 0.360 0.000 0.863 568 N CB -0.228 38.502 38.487 0.404 0.000 0.983 568 N HN 0.215 nan 8.380 nan 0.000 0.429 569 R N 1.183 121.888 120.500 0.341 0.000 2.083 569 R HA -0.096 4.289 4.340 0.074 0.000 0.237 569 R C 1.118 177.590 176.300 0.286 0.000 1.137 569 R CA 1.205 57.492 56.100 0.312 0.000 0.951 569 R CB 0.074 30.480 30.300 0.176 0.000 0.851 569 R HN 0.137 nan 8.270 nan 0.000 0.434 570 E N -0.489 119.843 120.200 0.220 0.000 2.150 570 E HA -0.209 4.186 4.350 0.074 0.000 0.193 570 E C 1.480 178.182 176.600 0.171 0.000 0.985 570 E CA 0.834 57.329 56.400 0.160 0.000 0.814 570 E CB -0.407 29.363 29.700 0.117 0.000 0.752 570 E HN 0.475 nan 8.360 nan 0.000 0.466 571 W N 0.477 121.816 121.300 0.065 0.000 2.355 571 W HA -0.235 4.469 4.660 0.074 0.000 0.309 571 W C 1.881 178.372 176.519 -0.047 0.000 1.206 571 W CA 1.460 58.795 57.345 -0.017 0.000 1.284 571 W CB -0.453 28.962 29.460 -0.075 0.000 1.145 571 W HN 0.040 nan 8.180 nan 0.000 0.502 572 Y N 0.446 120.937 120.300 0.319 0.000 2.200 572 Y HA -0.276 4.319 4.550 0.074 0.000 0.290 572 Y C 2.680 178.561 175.900 -0.032 0.000 1.137 572 Y CA 2.213 60.392 58.100 0.130 0.000 1.163 572 Y CB -1.250 37.356 38.460 0.243 0.000 0.988 572 Y HN 0.040 nan 8.280 nan 0.000 0.518 573 Q N 0.671 120.574 119.800 0.172 0.000 2.112 573 Q HA -0.189 4.195 4.340 0.074 0.000 0.206 573 Q C 2.083 178.067 176.000 -0.027 0.000 0.987 573 Q CA 2.383 58.231 55.803 0.075 0.000 0.858 573 Q CB -0.539 28.245 28.738 0.077 0.000 0.905 573 Q HN 0.401 nan 8.270 nan 0.000 0.420 574 S N -1.746 113.887 115.700 -0.112 0.000 2.607 574 S HA -0.014 4.501 4.470 0.074 0.000 0.224 574 S C 1.175 175.598 174.600 -0.295 0.000 0.969 574 S CA 0.680 58.766 58.200 -0.190 0.000 0.927 574 S CB -0.293 62.778 63.200 -0.216 0.000 0.772 574 S HN 0.498 nan 8.310 nan 0.000 0.533 575 T N -0.910 113.441 114.554 -0.338 0.000 3.182 575 T HA 0.462 4.857 4.350 0.074 0.000 0.277 575 T C 0.210 174.824 174.700 -0.144 0.000 1.013 575 T CA -0.573 61.318 62.100 -0.348 0.000 0.900 575 T CB -0.573 67.900 68.868 -0.659 0.000 1.098 575 T HN 0.348 nan 8.240 nan 0.000 0.543 576 I N 4.207 124.734 120.570 -0.071 0.000 2.471 576 I HA 0.270 4.485 4.170 0.074 0.000 0.286 576 I C -1.903 174.200 176.117 -0.022 0.000 1.079 576 I CA -2.108 59.185 61.300 -0.012 0.000 1.398 576 I CB 0.627 38.636 38.000 0.014 0.000 1.403 576 I HN 0.073 nan 8.210 nan 0.000 0.530 577 P HA 0.237 nan 4.420 nan 0.000 0.282 577 P C -0.815 176.486 177.300 0.002 0.000 1.262 577 P CA -0.508 62.587 63.100 -0.008 0.000 0.773 577 P CB 1.152 32.852 31.700 0.000 0.000 0.879 594 N N 1.792 120.515 118.700 0.038 0.000 2.437 594 N HA 0.180 4.964 4.740 0.074 0.000 0.243 594 N C 1.351 176.895 175.510 0.057 0.000 1.041 594 N CA -0.430 52.648 53.050 0.046 0.000 0.940 594 N CB 1.357 39.868 38.487 0.040 0.000 1.133 594 N HN 0.592 nan 8.380 nan 0.000 0.506 595 Q N 1.953 121.793 119.800 0.068 0.000 2.224 595 Q HA -0.078 4.306 4.340 0.074 0.000 0.203 595 Q C 1.354 177.427 176.000 0.121 0.000 0.970 595 Q CA 1.080 56.936 55.803 0.089 0.000 0.865 595 Q CB 0.288 29.078 28.738 0.087 0.000 0.922 595 Q HN 0.522 nan 8.270 nan 0.000 0.445 596 V N 0.170 120.145 119.914 0.103 0.000 2.261 596 V HA -0.277 3.888 4.120 0.074 0.000 0.246 596 V C 2.316 178.498 176.094 0.148 0.000 1.047 596 V CA 1.986 64.364 62.300 0.130 0.000 1.015 596 V CB -0.787 31.102 31.823 0.110 0.000 0.642 596 V HN 0.350 nan 8.190 nan 0.000 0.446 597 S N -0.514 115.228 115.700 0.070 0.000 2.365 597 S HA -0.292 4.223 4.470 0.074 0.000 0.225 597 S C 1.978 176.616 174.600 0.063 0.000 1.039 597 S CA 2.260 60.473 58.200 0.021 0.000 1.033 597 S CB -0.310 62.885 63.200 -0.009 0.000 0.887 597 S HN 0.722 nan 8.310 nan 0.000 0.447 598 E N -0.811 119.437 120.200 0.080 0.000 2.150 598 E HA -0.061 4.333 4.350 0.074 0.000 0.193 598 E C 1.694 178.341 176.600 0.080 0.000 0.985 598 E CA 1.035 57.473 56.400 0.064 0.000 0.814 598 E CB -0.208 29.524 29.700 0.055 0.000 0.752 598 E HN 0.680 nan 8.360 nan 0.000 0.466 599 F N 1.196 121.147 119.950 0.002 0.000 2.084 599 F HA -0.143 4.427 4.527 0.073 0.000 0.296 599 F C 1.941 177.753 175.800 0.019 0.000 1.111 599 F CA 1.300 59.289 58.000 -0.018 0.000 1.224 599 F CB -0.027 38.978 39.000 0.008 0.000 0.991 599 F HN -0.096 nan 8.300 nan 0.000 0.471 600 I N -0.810 119.964 120.570 0.340 0.000 2.142 600 I HA -0.331 3.884 4.170 0.074 0.000 0.240 600 I C 2.715 178.946 176.117 0.190 0.000 1.078 600 I CA 1.601 63.145 61.300 0.406 0.000 1.343 600 I CB -0.856 37.363 38.000 0.365 0.000 1.046 600 I HN 0.180 nan 8.210 nan 0.000 0.405 601 S N 0.916 116.669 115.700 0.088 0.000 2.370 601 S HA -0.195 4.320 4.470 0.074 0.000 0.226 601 S C 1.732 176.315 174.600 -0.029 0.000 1.033 601 S CA 1.951 60.175 58.200 0.040 0.000 1.011 601 S CB -0.254 62.958 63.200 0.020 0.000 0.852 601 S HN 0.405 nan 8.310 nan 0.000 0.457 602 N N -0.067 118.563 118.700 -0.117 0.000 2.376 602 N HA 0.091 4.876 4.740 0.074 0.000 0.177 602 N C 1.568 176.892 175.510 -0.311 0.000 1.024 602 N CA 1.197 54.136 53.050 -0.185 0.000 0.893 602 N CB -0.427 37.943 38.487 -0.195 0.000 0.980 602 N HN 0.362 nan 8.380 nan 0.000 0.439 603 T N -1.026 113.214 114.554 -0.524 0.000 3.010 603 T HA 0.179 4.574 4.350 0.074 0.000 0.252 603 T C 1.076 175.381 174.700 -0.659 0.000 1.047 603 T CA 0.639 62.239 62.100 -0.832 0.000 1.140 603 T CB -0.005 67.889 68.868 -1.622 0.000 0.885 603 T HN 0.145 nan 8.240 nan 0.000 0.464 604 F N 0.437 120.360 119.950 -0.045 0.000 2.727 604 F HA 0.443 5.015 4.527 0.075 0.000 0.302 604 F C 0.550 176.416 175.800 0.111 0.000 1.107 604 F CA -0.409 57.636 58.000 0.076 0.000 1.277 604 F CB 0.305 39.364 39.000 0.099 0.000 1.079 604 F HN -0.073 nan 8.300 nan 0.000 0.594 605 L N 0.144 121.481 121.223 0.190 0.000 2.379 605 L HA 0.328 4.713 4.340 0.074 0.000 0.269 605 L C -0.125 176.782 176.870 0.062 0.000 1.084 605 L CA -0.778 54.139 54.840 0.128 0.000 0.802 605 L CB 0.746 42.864 42.059 0.098 0.000 1.175 605 L HN -0.084 nan 8.230 nan 0.000 0.448 606 D N 0.000 120.433 120.400 0.055 0.000 6.856 606 D HA 0.000 4.685 4.640 0.074 0.000 0.175 606 D CA 0.000 54.017 54.000 0.028 0.000 0.868 606 D CB 0.000 40.817 40.800 0.029 0.000 0.688 606 D HN 0.000 nan 8.370 nan 0.000 0.683